For BMRB entry 18047: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.662 -0.167 RESID 2 (D): CA 54.610 54.610 54.272 0.338 RESID 2 (D): CB 41.142 41.142 41.113 0.029 RESID 3 (E): N 120.353 120.353 120.131 0.222 RESID 3 (E): HA 4.120 4.120 4.100 0.020 RESID 3 (E): CA 56.797 56.797 56.698 0.099 RESID 3 (E): CB 30.364 30.364 29.158 1.206 RESID 3 (E): H 8.438 8.438 8.238 0.200 RESID 4 (V): N 120.733 120.733 120.499 0.234 RESID 4 (V): HA 3.930 3.930 4.028 -0.098 RESID 4 (V): CA 62.266 62.266 62.728 -0.462 RESID 4 (V): CB 32.737 32.737 32.563 0.174 RESID 4 (V): H 8.157 8.157 8.014 0.143 RESID 5 (L): N 125.359 125.359 124.896 0.463 RESID 5 (L): HA 4.253 4.253 4.361 -0.108 RESID 5 (L): CA 54.692 54.692 54.872 -0.180 RESID 5 (L): CB 42.510 42.510 41.523 0.987 RESID 5 (L): H 8.214 8.214 8.521 -0.307 RESID 6 (A): N 124.193 124.193 125.050 -0.857 RESID 6 (A): HA 4.239 4.239 3.973 0.266 RESID 6 (A): CA 52.477 52.477 52.884 -0.407 RESID 6 (A): CB 19.385 19.385 17.171 2.214 RESID 6 (A): H 8.256 8.256 8.993 -0.737 RESID 7 (T): N 111.422 111.422 109.824 1.598 RESID 7 (T): HA 4.218 4.218 3.893 0.325 RESID 7 (T): CA 61.477 61.477 62.695 -1.218 RESID 7 (T): CB 69.698 69.698 67.433 2.265 RESID 7 (T): H 7.925 7.925 7.848 0.077 RESID 8 (S): N 116.615 116.615 111.604 5.011 RESID 8 (S): HA 4.415 4.415 4.030 0.385 RESID 8 (S): CA 58.044 58.044 59.308 -1.264 RESID 8 (S): CB 63.794 63.794 62.621 1.173 RESID 8 (S): H 8.149 8.149 7.853 0.296 RESID 9 (I): N 120.442 120.442 121.976 -1.534 RESID 9 (I): HA 4.077 4.077 4.347 -0.270 RESID 9 (I): CA 61.296 61.296 61.039 0.257 RESID 9 (I): CB 39.032 39.032 38.844 0.188 RESID 9 (I): H 8.089 8.089 8.348 -0.259 RESID 10 (G): N 108.657 108.657 109.927 -1.270 RESID 10 (G): CA 45.422 45.422 44.950 0.472 RESID 10 (G): H 8.076 8.076 8.371 -0.295 RESID 11 (T): N 110.380 110.380 112.040 -1.660 RESID 11 (T): HA 4.481 4.481 4.738 -0.257 RESID 11 (T): CA 60.114 60.114 60.614 -0.500 RESID 11 (T): CB 72.694 72.694 72.276 0.418 RESID 11 (T): H 8.485 8.485 7.917 0.568 RESID 12 (Y): N 121.121 121.121 124.011 -2.890 RESID 12 (Y): HA 5.113 5.113 5.005 0.108 RESID 12 (Y): CA 56.585 56.585 56.153 0.432 RESID 12 (Y): CB 41.380 41.380 39.587 1.793 RESID 12 (Y): H 8.371 8.371 8.588 -0.217 RESID 13 (E): N 123.546 123.546 124.309 -0.763 RESID 13 (E): HA 3.980 3.980 4.178 -0.198 RESID 13 (E): CA 54.655 54.655 56.090 -1.435 RESID 13 (E): CB 32.322 32.322 31.702 0.620 RESID 13 (E): H 7.606 7.606 8.083 -0.477 RESID 14 (N): N 122.345 122.345 118.488 3.857 RESID 14 (N): HA 4.042 4.042 4.276 -0.234 RESID 14 (N): CA 54.164 54.164 54.070 0.094 RESID 14 (N): CB 37.106 37.106 36.886 0.219 RESID 14 (N): H 9.101 9.101 8.915 0.186 RESID 15 (R): N 109.965 109.965 112.940 -2.975 RESID 15 (R): HA 3.663 3.663 3.900 -0.237 RESID 15 (R): CA 56.613 56.613 56.858 -0.245 RESID 15 (R): CB 27.468 27.468 27.641 -0.173 RESID 15 (R): H 8.341 8.341 8.490 -0.149 RESID 16 (T): N 111.186 111.186 110.673 0.513 RESID 16 (T): HA 4.854 4.854 4.499 0.355 RESID 16 (T): CA 61.606 61.606 61.398 0.208 RESID 16 (T): CB 70.614 70.614 72.345 -1.731 RESID 16 (T): H 6.798 6.798 7.607 -0.809 RESID 17 (L): N 130.576 130.576 126.288 4.288 RESID 17 (L): HA 4.786 4.786 5.052 -0.266 RESID 17 (L): CA 53.360 53.360 52.931 0.429 RESID 17 (L): CB 45.303 45.303 44.349 0.954 RESID 17 (L): H 9.474 9.474 8.686 0.788 RESID 18 (L): N 128.353 128.353 127.087 1.266 RESID 18 (L): HA 4.814 4.814 4.520 0.294 RESID 18 (L): CA 54.527 54.527 54.237 0.290 RESID 18 (L): CB 44.038 44.038 43.210 0.828 RESID 18 (L): H 8.818 8.818 8.140 0.678 RESID 19 (V): N 117.630 117.630 120.496 -2.866 RESID 19 (V): HA 4.723 4.723 4.684 0.039 RESID 19 (V): CA 58.097 58.097 58.777 -0.680 RESID 19 (V): CB 33.060 33.060 32.778 0.282 RESID 19 (V): H 8.453 8.453 8.080 0.373 RESID 20 (P): HA 4.052 4.052 4.420 -0.368 RESID 20 (P): CA 66.244 66.244 65.167 1.077 RESID 20 (P): CB 31.738 31.738 32.346 -0.608 RESID 21 (D): HA 4.315 4.315 4.494 -0.179 RESID 21 (D): CA 54.850 54.850 56.492 -1.643 RESID 21 (D): CB 42.022 42.022 40.932 1.090 RESID 22 (G): N 106.832 106.832 104.962 1.870 RESID 22 (G): CA 47.252 47.252 45.638 1.614 RESID 22 (G): H 7.496 7.496 7.431 0.065 RESID 23 (R): N 115.061 115.061 120.572 -5.511 RESID 23 (R): HA 5.346 5.346 4.392 0.954 RESID 23 (R): CA 52.996 52.996 55.803 -2.807 RESID 23 (R): CB 34.254 34.254 30.660 3.594 RESID 23 (R): H 7.883 7.883 8.116 -0.233 RESID 24 (L): N 127.899 127.899 123.779 4.120 RESID 24 (L): HA 5.380 5.380 4.542 0.838 RESID 24 (L): CA 53.067 53.067 54.386 -1.319 RESID 24 (L): CB 45.975 45.975 44.573 1.402 RESID 24 (L): H 9.178 9.178 7.708 1.470 RESID 25 (A): N 128.627 128.627 126.333 2.294 RESID 25 (A): HA 5.253 5.253 4.551 0.702 RESID 25 (A): CA 49.903 49.903 50.793 -0.890 RESID 25 (A): CB 21.479 21.479 20.443 1.036 RESID 25 (A): H 9.285 9.285 8.278 1.007 RESID 26 (L): N 122.462 122.462 125.592 -3.130 RESID 26 (L): HA 4.721 4.721 4.421 0.300 RESID 26 (L): CA 54.460 54.460 56.118 -1.658 RESID 26 (L): CB 40.440 40.440 41.480 -1.040 RESID 26 (L): H 8.780 8.780 8.548 0.232 RESID 27 (T): N 118.381 118.381 117.971 0.410 RESID 27 (T): HA 4.003 4.003 4.324 -0.321 RESID 27 (T): CA 63.523 63.523 62.376 1.147 RESID 27 (T): CB 68.499 68.499 70.349 -1.849 RESID 27 (T): H 8.890 8.890 8.478 0.412 RESID 28 (A): N 119.157 119.157 124.202 -5.045 RESID 28 (A): HA 4.245 4.245 4.317 -0.072 RESID 28 (A): CA 52.520 52.520 52.355 0.165 RESID 28 (A): CB 22.603 22.603 20.102 2.501 RESID 28 (A): H 7.552 7.552 7.333 0.219 RESID 29 (L): N 118.420 118.420 124.555 -6.135 RESID 29 (L): HA 5.486 5.486 4.100 1.386 RESID 29 (L): CA 53.939 53.939 55.138 -1.199 RESID 29 (L): CB 44.287 44.287 42.651 1.636 RESID 29 (L): H 8.008 8.008 7.999 0.009 RESID 30 (H): N 117.771 117.771 121.655 -3.884 RESID 30 (H): HA 5.233 5.233 5.005 0.228 RESID 30 (H): CA 54.100 54.100 54.290 -0.190 RESID 30 (H): CB 34.595 34.595 32.956 1.639 RESID 30 (H): H 8.579 8.579 8.030 0.549 RESID 31 (K): N 125.291 125.291 121.856 3.435 RESID 31 (K): HA 4.822 4.822 4.415 0.407 RESID 31 (K): CA 57.744 57.744 55.668 2.076 RESID 31 (K): CB 34.158 34.158 33.299 0.859 RESID 31 (K): H 9.542 9.542 8.666 0.876 RESID 32 (G): N 110.657 110.657 109.966 0.691 RESID 32 (G): CA 46.179 46.179 43.805 2.374 RESID 32 (G): H 8.734 8.734 7.788 0.946 RESID 33 (K): N 119.230 119.230 120.234 -1.004 RESID 33 (K): HA 5.120 5.120 4.618 0.502 RESID 33 (K): CA 54.426 54.426 54.568 -0.142 RESID 33 (K): CB 37.121 37.121 35.601 1.520 RESID 33 (K): H 7.886 7.886 8.265 -0.379 RESID 34 (D): N 121.332 121.332 120.460 0.872 RESID 34 (D): HA 4.546 4.546 4.666 -0.120 RESID 34 (D): CA 52.177 52.177 51.956 0.221 RESID 34 (D): CB 40.827 40.827 42.198 -1.371 RESID 34 (D): H 9.153 9.153 8.198 0.955 RESID 35 (Y): N 115.225 115.225 115.224 0.001 RESID 35 (Y): HA 4.448 4.448 4.309 0.139 RESID 35 (Y): CA 59.552 59.552 59.885 -0.333 RESID 35 (Y): CB 37.710 37.710 37.860 -0.150 RESID 35 (Y): H 8.833 8.833 7.744 1.089 RESID 36 (Q): N 119.307 119.307 119.107 0.200 RESID 36 (Q): HA 4.226 4.226 4.434 -0.208 RESID 36 (Q): CA 54.111 54.111 54.956 -0.845 RESID 36 (Q): CB 29.617 29.617 28.830 0.787 RESID 36 (Q): H 7.969 7.969 7.772 0.197 RESID 37 (G): N 107.990 107.990 109.068 -1.078 RESID 37 (G): CA 45.817 45.817 46.460 -0.643 RESID 37 (G): H 8.183 8.183 8.425 -0.242 RESID 38 (K): N 122.006 122.006 117.485 4.521 RESID 38 (K): HA 4.465 4.465 4.532 -0.067 RESID 38 (K): CA 54.404 54.404 56.618 -2.214 RESID 38 (K): CB 34.126 34.126 33.297 0.829 RESID 38 (K): H 8.644 8.644 7.649 0.995 RESID 39 (P): HA 4.705 4.705 4.427 0.278 RESID 39 (P): CA 63.889 63.889 63.507 0.382 RESID 39 (P): CB 32.917 32.917 30.562 2.355 RESID 40 (M): N 119.492 119.492 122.115 -2.623 RESID 40 (M): HA 4.768 4.768 4.411 0.357 RESID 40 (M): CA 53.101 53.101 55.074 -1.973 RESID 40 (M): CB 30.509 30.509 36.867 -6.358 RESID 40 (M): H 8.782 8.782 8.076 0.706 RESID 41 (F): N 111.715 111.715 124.303 -12.588 RESID 41 (F): HA 5.179 5.179 4.099 1.080 RESID 41 (F): CA 56.816 56.816 56.608 0.208 RESID 41 (F): CB 41.614 41.614 41.636 -0.022 RESID 41 (F): H 8.972 8.972 8.218 0.754 RESID 42 (Y): N 116.245 116.245 123.550 -7.305 RESID 42 (Y): HA 4.863 4.863 4.219 0.644 RESID 42 (Y): CA 56.522 56.522 55.814 0.708 RESID 42 (Y): CB 41.597 41.597 40.418 1.179 RESID 42 (Y): H 9.607 9.607 8.105 1.502 RESID 43 (V): N 120.036 120.036 123.573 -3.537 RESID 43 (V): HA 4.697 4.697 3.925 0.772 RESID 43 (V): CA 61.821 61.821 61.862 -0.041 RESID 43 (V): CB 33.676 33.676 31.474 2.201 RESID 43 (V): H 8.946 8.946 8.618 0.328 RESID 44 (L): N 128.688 128.688 128.387 0.301 RESID 44 (L): HA 4.807 4.807 4.128 0.679 RESID 44 (L): CA 54.638 54.638 54.554 0.084 RESID 44 (L): CB 40.502 40.502 39.407 1.095 RESID 44 (L): H 8.904 8.904 7.734 1.170 RESID 45 (F): N 115.417 115.417 121.077 -5.660 RESID 45 (F): HA 5.997 5.997 5.072 0.925 RESID 45 (F): CA 55.167 55.167 54.549 0.618 RESID 45 (F): CB 43.712 43.712 42.144 1.568 RESID 45 (F): H 7.680 7.680 7.835 -0.155 RESID 46 (E): N 119.543 119.543 121.282 -1.739 RESID 46 (E): HA 5.140 5.140 4.687 0.453 RESID 46 (E): CA 54.955 54.955 55.043 -0.088 RESID 46 (E): CB 33.072 33.072 30.794 2.278 RESID 46 (E): H 9.210 9.210 8.489 0.721 RESID 47 (L): N 127.871 127.871 127.428 0.443 RESID 47 (L): HA 5.695 5.695 4.504 1.191 RESID 47 (L): CA 53.073 53.073 54.712 -1.639 RESID 47 (L): CB 47.358 47.358 42.018 5.340 RESID 47 (L): H 9.138 9.138 8.256 0.882 RESID 48 (T): N 121.524 121.524 123.094 -1.570 RESID 48 (T): HA 5.631 5.631 4.389 1.242 RESID 48 (T): CA 61.022 61.022 61.692 -0.670 RESID 48 (T): CB 71.321 71.321 69.873 1.448 RESID 48 (T): H 9.346 9.346 7.884 1.462 RESID 49 (N): N 121.340 121.340 125.484 -4.144 RESID 49 (N): HA 4.899 4.899 4.671 0.228 RESID 49 (N): CA 51.532 51.532 53.075 -1.542 RESID 49 (N): CB 39.518 39.518 38.488 1.030 RESID 49 (N): H 7.464 7.464 8.901 -1.437 RESID 50 (T): N 117.728 117.728 118.999 -1.271 RESID 50 (T): HA 4.829 4.829 4.384 0.445 RESID 50 (T): CA 60.820 60.820 62.715 -1.895 RESID 50 (T): CB 67.094 67.094 68.999 -1.905 RESID 50 (T): H 8.412 8.412 8.279 0.133 RESID 51 (T): N 111.759 111.759 115.432 -3.673 RESID 51 (T): HA 4.811 4.811 4.271 0.540 RESID 51 (T): CA 61.545 61.545 61.844 -0.299 RESID 51 (T): CB 71.102 71.102 70.093 1.009 RESID 51 (T): H 7.893 7.893 7.566 0.327 RESID 52 (E): N 113.104 113.104 118.394 -5.290 RESID 52 (E): HA 4.293 4.293 4.524 -0.231 RESID 52 (E): CA 55.785 55.785 55.724 0.061 RESID 52 (E): CB 30.000 30.000 30.114 -0.114 RESID 52 (E): H 8.429 8.429 8.545 -0.116 RESID 53 (K): N 117.761 117.761 119.770 -2.009 RESID 53 (K): HA 4.734 4.734 4.629 0.105 RESID 53 (K): CA 54.257 54.257 55.250 -0.993 RESID 53 (K): CB 36.559 36.559 34.868 1.691 RESID 53 (K): H 8.082 8.082 7.584 0.498 RESID 54 (T): N 117.683 117.683 116.400 1.283 RESID 54 (T): HA 4.148 4.148 4.480 -0.332 RESID 54 (T): CA 64.263 64.263 61.986 2.277 RESID 54 (T): H 8.456 8.456 8.479 -0.023 RESID 55 (Q): N 120.501 120.501 120.369 0.132 RESID 55 (Q): HA 4.706 4.706 4.214 0.492 RESID 55 (Q): CA 53.329 53.329 55.389 -2.060 RESID 55 (Q): CB 31.772 31.772 29.351 2.421 RESID 55 (Q): H 7.808 7.808 7.846 -0.038 RESID 56 (N): N 119.770 119.770 117.019 2.751 RESID 56 (N): HA 4.758 4.758 4.779 -0.021 RESID 56 (N): CA 54.054 54.054 54.781 -0.727 RESID 56 (N): CB 40.984 40.984 39.113 1.871 RESID 56 (N): H 8.867 8.867 8.488 0.379 RESID 57 (I): N 126.827 126.827 118.375 8.452 RESID 57 (I): HA 3.194 3.194 4.262 -1.068 RESID 57 (I): CA 67.562 67.562 63.565 3.997 RESID 57 (I): CB 37.098 37.098 38.666 -1.568 RESID 57 (I): H 8.527 8.527 8.165 0.362 RESID 58 (Q): N 118.287 118.287 121.473 -3.186 RESID 58 (Q): HA 3.723 3.723 4.381 -0.658 RESID 58 (Q): CA 60.514 60.514 59.286 1.228 RESID 58 (Q): CB 27.790 27.790 28.548 -0.758 RESID 58 (Q): H 7.916 7.916 8.104 -0.189 RESID 59 (L): N 115.970 115.970 118.269 -2.299 RESID 59 (L): HA 3.948 3.948 4.210 -0.262 RESID 59 (L): CA 57.705 57.705 57.130 0.575 RESID 59 (L): CB 41.181 41.181 41.186 -0.005 RESID 59 (L): H 8.114 8.114 8.142 -0.028 RESID 60 (M): N 118.876 118.876 117.722 1.154 RESID 60 (M): HA 3.433 3.433 4.312 -0.879 RESID 60 (M): CA 60.831 60.831 58.302 2.529 RESID 60 (M): CB 33.127 33.127 34.039 -0.912 RESID 60 (M): H 7.990 7.990 8.292 -0.302 RESID 61 (I): N 115.402 115.402 121.266 -5.864 RESID 61 (I): HA 3.458 3.458 3.935 -0.477 RESID 61 (I): CA 63.751 63.751 63.708 0.043 RESID 61 (I): CB 35.812 35.812 36.373 -0.561 RESID 61 (I): H 7.914 7.914 7.940 -0.026 RESID 62 (Q): N 114.407 114.407 117.048 -2.641 RESID 62 (Q): HA 4.068 4.068 3.970 0.098 RESID 62 (Q): CA 57.900 57.900 58.239 -0.339 RESID 62 (Q): CB 28.576 28.576 28.726 -0.150 RESID 62 (Q): H 7.890 7.890 7.828 0.062 RESID 63 (S): N 112.761 112.761 111.798 0.963 RESID 63 (S): HA 4.107 4.107 4.499 -0.392 RESID 63 (S): CA 61.235 61.235 57.472 3.763 RESID 63 (S): CB 63.320 63.320 63.334 -0.014 RESID 63 (S): H 7.570 7.570 8.259 -0.689 RESID 64 (F): N 117.901 117.901 121.183 -3.282 RESID 64 (F): HA 3.456 3.456 4.770 -1.314 RESID 64 (F): CA 63.826 63.826 59.242 4.584 RESID 64 (F): CB 40.647 40.647 41.170 -0.524 RESID 64 (F): H 7.456 7.456 7.485 -0.029 RESID 65 (M): N 117.747 117.747 117.115 0.632 RESID 65 (M): HA 4.975 4.975 4.559 0.416 RESID 65 (M): CA 54.753 54.753 54.399 0.354 RESID 65 (M): CB 37.189 37.189 34.838 2.351 RESID 65 (M): H 8.172 8.172 7.499 0.673 RESID 66 (E): N 124.224 124.224 125.656 -1.432 RESID 66 (E): HA 4.351 4.351 4.477 -0.126 RESID 66 (E): CA 54.433 54.433 54.604 -0.171 RESID 66 (E): CB 33.294 33.294 32.102 1.192 RESID 66 (E): H 8.564 8.564 8.206 0.358 RESID 67 (V): N 126.029 126.029 121.183 4.846 RESID 67 (V): HA 4.434 4.434 4.301 0.133 RESID 67 (V): CA 60.792 60.792 61.157 -0.365 RESID 67 (V): CB 33.862 33.862 34.382 -0.520 RESID 67 (V): H 7.974 7.974 8.182 -0.208 RESID 68 (S): N 118.914 118.914 120.529 -1.615 RESID 68 (S): HA 5.135 5.135 5.091 0.044 RESID 68 (S): CA 57.455 57.455 57.019 0.436 RESID 68 (S): CB 67.691 67.691 65.864 1.827 RESID 68 (S): H 8.899 8.899 8.658 0.241 RESID 69 (Q): N 113.036 113.036 121.952 -8.916 RESID 69 (Q): HA 4.610 4.610 4.645 -0.035 RESID 69 (Q): CA 56.376 56.376 54.572 1.804 RESID 69 (Q): CB 35.685 35.685 32.354 3.331 RESID 69 (Q): H 8.287 8.287 7.971 0.316 RESID 70 (T): N 115.321 115.321 115.864 -0.543 RESID 70 (T): HA 4.510 4.510 5.406 -0.896 RESID 70 (T): CA 62.228 62.228 61.508 0.720 RESID 70 (T): CB 69.190 69.190 69.882 -0.691 RESID 70 (T): H 8.393 8.393 8.325 0.068 RESID 71 (V): N 124.536 124.536 123.056 1.480 RESID 71 (V): HA 3.983 3.983 4.178 -0.195 RESID 71 (V): CA 61.379 61.379 62.640 -1.261 RESID 71 (V): CB 34.505 34.505 33.630 0.875 RESID 71 (V): H 8.716 8.716 8.659 0.057 RESID 72 (H): HA 4.253 4.253 4.350 -0.097 RESID 72 (H): CA 55.959 55.959 57.455 -1.496 RESID 72 (H): CB 27.537 27.537 28.839 -1.302 RESID 73 (G): N 101.723 101.723 105.352 -3.629 RESID 73 (G): CA 45.529 45.529 45.117 0.412 RESID 73 (G): H 8.407 8.407 8.353 0.054 RESID 74 (K): N 119.652 119.652 116.709 2.943 RESID 74 (K): HA 4.506 4.506 4.535 -0.029 RESID 74 (K): CA 54.335 54.335 54.643 -0.308 RESID 74 (K): CB 35.167 35.167 34.345 0.822 RESID 74 (K): H 7.594 7.594 7.583 0.011 RESID 75 (A): N 126.103 126.103 123.036 3.067 RESID 75 (A): HA 4.163 4.163 5.317 -1.154 RESID 75 (A): CA 52.616 52.616 51.166 1.450 RESID 75 (A): CB 19.103 19.103 20.470 -1.367 RESID 75 (A): H 8.461 8.461 8.323 0.138 RESID 76 (Q): N 122.907 122.907 122.015 0.892 RESID 76 (Q): HA 4.424 4.424 4.574 -0.150 RESID 76 (Q): CA 54.344 54.344 53.834 0.511 RESID 76 (Q): CB 31.224 31.224 31.993 -0.769 RESID 76 (Q): H 8.755 8.755 8.869 -0.114 RESID 77 (N): N 123.222 123.222 120.628 2.594 RESID 77 (N): HA 4.631 4.631 4.603 0.028 RESID 77 (N): CA 53.665 53.665 53.151 0.514 RESID 77 (N): CB 37.800 37.800 38.860 -1.060 RESID 77 (N): H 8.604 8.604 8.575 0.029 RESID 78 (L): N 120.379 120.379 126.578 -6.199 RESID 78 (L): HA 4.462 4.462 4.253 0.209 RESID 78 (L): CA 54.399 54.399 55.660 -1.262 RESID 78 (L): CB 40.109 40.109 41.334 -1.225 RESID 78 (L): H 8.385 8.385 8.157 0.228 RESID 79 (Q): N 119.736 119.736 120.770 -1.034 RESID 79 (Q): HA 4.351 4.351 4.660 -0.309 RESID 79 (Q): CA 54.189 54.189 53.710 0.479 RESID 79 (Q): CB 30.978 30.978 30.437 0.541 RESID 79 (Q): H 9.012 9.012 8.156 0.856 RESID 80 (Y): N 121.366 121.366 122.635 -1.269 RESID 80 (Y): HA 4.407 4.407 4.766 -0.359 RESID 80 (Y): CA 57.706 57.706 59.724 -2.018 RESID 80 (Y): CB 39.071 39.071 38.752 0.319 RESID 80 (Y): H 8.108 8.108 8.799 -0.691 RESID 81 (A): N 130.881 130.881 130.816 0.065 RESID 81 (A): HA 4.293 4.293 4.339 -0.046 RESID 81 (A): CA 50.563 50.563 51.270 -0.707 RESID 81 (A): CB 20.178 20.178 19.655 0.523 RESID 81 (A): H 7.087 7.087 7.407 -0.320 RESID 82 (V): N 121.155 121.155 122.623 -1.468 RESID 82 (V): HA 3.621 3.621 4.189 -0.568 RESID 82 (V): CA 63.290 63.290 62.742 0.548 RESID 82 (V): CB 31.566 31.566 33.133 -1.567 RESID 82 (V): H 8.741 8.741 8.533 0.208 RESID 83 (L): N 126.312 126.312 122.397 3.915 RESID 83 (L): HA 4.675 4.675 4.907 -0.232 RESID 83 (L): CA 53.754 53.754 54.355 -0.601 RESID 83 (L): CB 45.358 45.358 44.294 1.063 RESID 83 (L): H 8.186 8.186 8.057 0.129 RESID 84 (T): N 111.971 111.971 111.740 0.231 RESID 84 (T): HA 4.271 4.271 4.206 0.065 RESID 84 (T): CA 61.429 61.429 64.001 -2.572 RESID 84 (T): CB 69.548 69.548 69.211 0.337 RESID 84 (T): H 8.562 8.562 8.559 0.003 RESID 85 (D): N 120.660 120.660 120.172 0.488 RESID 85 (D): HA 4.423 4.423 4.914 -0.491 RESID 85 (D): CA 53.912 53.912 53.342 0.570 RESID 85 (D): CB 41.526 41.526 43.798 -2.272 RESID 85 (D): H 8.230 8.230 7.910 0.320 RESID 86 (S): N 111.879 111.879 117.531 -5.652 RESID 86 (S): HA 4.760 4.760 4.977 -0.217 RESID 86 (S): CA 55.841 55.841 56.486 -0.645 RESID 86 (S): CB 65.439 65.439 65.664 -0.225 RESID 86 (S): H 8.491 8.491 8.467 0.024 RESID 87 (P): HA 4.264 4.264 4.417 -0.153 RESID 87 (P): CA 63.136 63.136 64.018 -0.882 RESID 87 (P): CB 31.420 31.420 32.010 -0.590 RESID 88 (F): N 114.380 114.380 119.040 -4.660 RESID 88 (F): HA 4.850 4.850 4.501 0.349 RESID 88 (F): CA 55.237 55.237 56.755 -1.518 RESID 88 (F): CB 38.836 38.836 37.171 1.665 RESID 88 (F): H 7.530 7.530 8.187 -0.657 RESID 89 (Q): N 120.034 120.034 121.049 -1.015 RESID 89 (Q): HA 3.508 3.508 4.151 -0.643 RESID 89 (Q): CA 59.421 59.421 57.854 1.567 RESID 89 (Q): CB 29.214 29.214 28.778 0.436 RESID 89 (Q): H 7.159 7.159 7.692 -0.533 RESID 90 (D): N 113.912 113.912 120.245 -6.333 RESID 90 (D): HA 4.191 4.191 4.374 -0.183 RESID 90 (D): CA 56.751 56.751 57.345 -0.594 RESID 90 (D): CB 39.127 39.127 40.391 -1.264 RESID 90 (D): H 8.613 8.613 8.193 0.420 RESID 91 (K): N 117.511 117.511 117.820 -0.309 RESID 91 (K): HA 4.037 4.037 4.075 -0.038 RESID 91 (K): CA 58.560 58.560 58.474 0.086 RESID 91 (K): CB 34.402 34.402 32.128 2.274 RESID 91 (K): H 7.255 7.255 8.380 -1.125 RESID 92 (L): N 120.101 120.101 120.603 -0.502 RESID 92 (L): HA 4.192 4.192 4.061 0.131 RESID 92 (L): CA 57.164 57.164 57.386 -0.222 RESID 92 (L): CB 42.008 42.008 42.058 -0.050 RESID 92 (L): H 8.073 8.073 7.490 0.583 RESID 93 (D): N 119.083 119.083 118.548 0.535 RESID 93 (D): HA 4.303 4.303 4.364 -0.061 RESID 93 (D): CA 56.796 56.796 57.194 -0.398 RESID 93 (D): CB 40.124 40.124 40.695 -0.571 RESID 93 (D): H 8.623 8.623 7.879 0.744 RESID 94 (R): N 114.229 114.229 119.249 -5.020 RESID 94 (R): HA 4.255 4.255 4.002 0.253 RESID 94 (R): CA 56.670 56.670 58.588 -1.918 RESID 94 (R): CB 29.763 29.763 29.470 0.293 RESID 94 (R): H 7.090 7.090 7.325 -0.235 RESID 95 (L): N 114.999 114.999 117.345 -2.346 RESID 95 (L): HA 3.867 3.867 4.081 -0.214 RESID 95 (L): CA 57.695 57.695 57.383 0.312 RESID 95 (L): CB 41.667 41.667 41.084 0.583 RESID 95 (L): H 7.586 7.586 7.590 -0.004 RESID 96 (A): N 114.369 114.369 117.632 -3.263 RESID 96 (A): HA 4.337 4.337 4.437 -0.100 RESID 96 (A): CA 51.941 51.941 51.216 0.725 RESID 96 (A): CB 19.587 19.587 18.959 0.628 RESID 96 (A): H 6.963 6.963 7.555 -0.592 RESID 97 (D): N 118.557 118.557 119.026 -0.469 RESID 97 (D): HA 4.720 4.720 4.885 -0.165 RESID 97 (D): CA 53.723 53.723 52.747 0.976 RESID 97 (D): CB 42.898 42.898 44.524 -1.626 RESID 97 (D): H 7.640 7.640 8.085 -0.445 RESID 98 (E): N 115.138 115.138 116.918 -1.780 RESID 98 (E): HA 4.932 4.932 4.794 0.138 RESID 98 (E): CA 54.499 54.499 55.942 -1.443 RESID 98 (E): CB 31.990 31.990 31.520 0.470 RESID 98 (E): H 8.202 8.202 8.335 -0.133 RESID 99 (I): N 117.154 117.154 115.329 1.825 RESID 99 (I): HA 4.581 4.581 4.542 0.039 RESID 99 (I): CA 58.233 58.233 58.409 -0.176 RESID 99 (I): CB 41.741 41.741 39.887 1.854 RESID 99 (I): H 9.169 9.169 7.740 1.429 RESID 100 (N): N 128.798 128.798 118.618 10.180 RESID 100 (N): HA 4.769 4.769 5.181 -0.412 RESID 100 (N): CA 52.778 52.778 50.834 1.944 RESID 100 (N): CB 37.750 37.750 39.329 -1.579 RESID 100 (N): H 9.529 9.529 8.838 0.691 RESID 101 (P): HA 3.880 3.880 4.710 -0.830 RESID 101 (P): CA 64.788 64.788 62.967 1.821 RESID 101 (P): CB 31.572 31.572 30.661 0.911 RESID 102 (G): N 113.286 113.286 113.977 -0.691 RESID 102 (G): CA 45.541 45.541 44.936 0.605 RESID 102 (G): H 9.296 9.296 8.164 1.132 RESID 103 (E): N 121.918 121.918 119.902 2.016 RESID 103 (E): HA 4.334 4.334 4.693 -0.359 RESID 103 (E): CA 56.048 56.048 54.377 1.671 RESID 103 (E): CB 32.046 32.046 32.391 -0.345 RESID 103 (E): H 7.990 7.990 8.020 -0.030 RESID 104 (T): N 117.994 117.994 118.313 -0.319 RESID 104 (T): HA 5.633 5.633 4.547 1.086 RESID 104 (T): CA 61.439 61.439 61.793 -0.354 RESID 104 (T): CB 70.799 70.799 67.833 2.966 RESID 104 (T): H 8.274 8.274 8.394 -0.120 RESID 105 (I): N 121.147 121.147 121.680 -0.533 RESID 105 (I): HA 4.661 4.661 4.621 0.040 RESID 105 (I): CA 57.957 57.957 59.324 -1.367 RESID 105 (I): CB 43.159 43.159 41.077 2.083 RESID 105 (I): H 9.287 9.287 8.118 1.169 RESID 106 (Q): N 120.172 120.172 118.524 1.648 RESID 106 (Q): HA 5.051 5.051 4.511 0.540 RESID 106 (Q): CA 54.356 54.356 54.687 -0.331 RESID 106 (Q): CB 29.428 29.428 31.662 -2.234 RESID 106 (Q): H 8.187 8.187 8.021 0.166 RESID 107 (G): N 107.295 107.295 105.663 1.632 RESID 107 (G): CA 43.450 43.450 45.439 -1.989 RESID 107 (G): H 7.603 7.603 8.183 -0.580 RESID 108 (A): N 118.777 118.777 119.837 -1.060 RESID 108 (A): HA 5.381 5.381 4.582 0.799 RESID 108 (A): CA 50.255 50.255 50.494 -0.239 RESID 108 (A): CB 23.229 23.229 21.783 1.446 RESID 108 (A): H 7.070 7.070 7.792 -0.722 RESID 109 (Y): N 119.503 119.503 117.783 1.720 RESID 109 (Y): HA 4.974 4.974 4.978 -0.004 RESID 109 (Y): CA 53.835 53.835 56.639 -2.804 RESID 109 (Y): CB 43.864 43.864 40.453 3.410 RESID 109 (Y): H 8.826 8.826 8.354 0.472 RESID 110 (P): HA 4.698 4.698 4.354 0.344 RESID 110 (P): CA 59.900 59.900 62.861 -2.961 RESID 110 (P): CB 32.590 32.590 32.842 -0.252 RESID 111 (Y): N 121.125 121.125 115.870 5.255 RESID 111 (Y): HA 4.635 4.635 5.206 -0.571 RESID 111 (Y): CA 56.766 56.766 55.327 1.439 RESID 111 (Y): CB 41.651 41.651 39.929 1.722 RESID 111 (Y): H 8.549 8.549 7.262 1.287 RESID 112 (E): N 120.209 120.209 120.479 -0.270 RESID 112 (E): HA 4.053 4.053 4.231 -0.178 RESID 112 (E): CA 55.527 55.527 57.974 -2.447 RESID 112 (E): CB 30.690 30.690 30.241 0.449 RESID 112 (E): H 8.684 8.684 8.810 -0.126 RESID 113 (F): N 120.239 120.239 124.088 -3.849 RESID 113 (F): HA 4.184 4.184 4.627 -0.443 RESID 113 (F): CA 61.112 61.112 57.583 3.530 RESID 113 (F): CB 39.856 39.856 39.975 -0.119 RESID 113 (F): H 7.304 7.304 8.817 -1.513 RESID 114 (I): N 118.751 118.751 120.808 -2.057 RESID 114 (I): HA 4.056 4.056 3.631 0.425 RESID 114 (I): CA 64.556 64.556 64.336 0.220 RESID 114 (I): CB 37.905 37.905 37.614 0.291 RESID 114 (I): H 8.087 8.087 7.999 0.088 RESID 115 (N): N 114.845 114.845 117.489 -2.644 RESID 115 (N): HA 4.717 4.717 4.696 0.021 RESID 115 (N): CA 52.000 52.000 52.820 -0.820 RESID 115 (N): CB 40.457 40.457 37.507 2.950 RESID 115 (N): H 8.469 8.469 8.414 0.055 RESID 116 (E): N 125.239 125.239 120.147 5.092 RESID 116 (E): HA 2.482 2.482 3.340 -0.858 RESID 116 (E): CA 57.294 57.294 58.402 -1.108 RESID 116 (E): CB 29.030 29.030 28.950 0.080 RESID 116 (E): H 9.265 9.265 7.612 1.653 RESID 117 (N): N 115.333 115.333 115.901 -0.568 RESID 117 (N): HA 4.607 4.607 4.534 0.073 RESID 117 (N): CA 53.084 53.084 54.163 -1.079 RESID 117 (N): CB 39.189 39.189 38.725 0.464 RESID 117 (N): H 8.177 8.177 8.509 -0.332 RESID 118 (K): N 118.115 118.115 121.169 -3.054 RESID 118 (K): HA 4.720 4.720 4.657 0.063 RESID 118 (K): CA 52.858 52.858 52.977 -0.119 RESID 118 (K): CB 34.130 34.130 31.979 2.151 RESID 118 (K): H 7.131 7.131 7.604 -0.473 RESID 119 (P): HA 4.374 4.374 4.278 0.096 RESID 119 (P): CA 62.414 62.414 62.350 0.064 RESID 119 (P): CB 33.189 33.189 32.340 0.849 RESID 120 (V): N 121.881 121.881 122.988 -1.107 RESID 120 (V): HA 4.128 4.128 3.963 0.165 RESID 120 (V): CA 61.730 61.730 60.870 0.860 RESID 120 (V): CB 33.590 33.590 31.612 1.978 RESID 120 (V): H 8.969 8.969 7.949 1.020 RESID 121 (H): N 124.718 124.718 127.867 -3.149 RESID 121 (H): HA 4.813 4.813 4.351 0.462 RESID 121 (H): CA 55.260 55.260 55.954 -0.694 RESID 121 (H): CB 30.080 30.080 28.540 1.540 RESID 121 (H): H 8.936 8.936 8.535 0.401 RESID 122 (F): N 124.491 124.491 127.886 -3.395 RESID 122 (F): HA 4.387 4.387 4.442 -0.055 RESID 122 (F): CA 56.676 56.676 57.668 -0.992 RESID 122 (F): CB 41.204 41.204 37.629 3.575 RESID 122 (F): H 8.926 8.926 8.416 0.509 RESID 123 (K): N 120.406 120.406 122.457 -2.051 RESID 123 (K): HA 4.491 4.491 4.491 -0.000 RESID 123 (K): CA 54.386 54.386 55.369 -0.983 RESID 123 (K): CB 35.798 35.798 34.957 0.841 RESID 123 (K): H 8.355 8.355 7.773 0.582 RESID 124 (F): N 120.066 120.066 118.535 1.531 RESID 124 (F): HA 5.526 5.526 4.793 0.733 RESID 124 (F): CA 56.522 56.522 57.189 -0.667 RESID 124 (F): CB 41.736 41.736 41.792 -0.056 RESID 124 (F): H 8.202 8.202 7.853 0.349 RESID 125 (R): N 120.944 120.944 122.939 -1.995 RESID 125 (R): HA 4.653 4.653 5.114 -0.461 RESID 125 (R): CA 55.400 55.400 54.432 0.968 RESID 125 (R): CB 33.254 33.254 33.753 -0.499 RESID 125 (R): H 8.873 8.873 8.504 0.369 RESID 126 (D): N 110.695 110.695 116.743 -6.048 RESID 126 (D): HA 4.677 4.677 5.109 -0.432 RESID 126 (D): H 8.204 8.204 8.446 -0.242 RESID 127 (R): HA 4.349 4.349 4.308 0.041 RESID 127 (R): CA 54.368 54.368 56.396 -2.028 RESID 127 (R): CB 31.812 31.812 28.487 3.325 RESID 130 (S): N 111.054 111.054 117.420 -6.366 RESID 130 (S): HA 4.112 4.112 4.491 -0.379 RESID 130 (S): CA 58.364 58.364 58.159 0.205 RESID 130 (S): CB 63.493 63.493 64.747 -1.254 RESID 130 (S): H 7.687 7.687 8.220 -0.533 RESID 131 (L): HA 4.352 4.352 3.893 0.459 RESID 131 (L): CA 54.468 54.468 56.870 -2.401 RESID 131 (L): CB 41.982 41.982 40.578 1.404 RESID 132 (D): N 119.611 119.611 122.541 -2.930 RESID 132 (D): HA 4.545 4.545 4.588 -0.043 RESID 132 (D): CA 54.078 54.078 55.093 -1.014 RESID 132 (D): CB 42.334 42.334 39.712 2.622 RESID 132 (D): H 8.098 8.098 8.115 -0.017 RESID 133 (E): HA 4.373 4.373 4.054 0.319 RESID 133 (E): CA 54.400 54.400 56.672 -2.272 RESID 133 (E): CB 29.351 29.351 28.312 1.039 RESID 134 (P): HA 4.324 4.324 4.489 -0.165 RESID 134 (P): CA 63.209 63.209 62.133 1.076 RESID 134 (P): CB 32.108 32.108 32.635 -0.527 RESID 135 (I): N 118.841 118.841 118.486 0.355 RESID 135 (I): HA 3.940 3.940 3.809 0.131 RESID 135 (I): CA 61.885 61.885 63.749 -1.864 RESID 135 (I): CB 39.231 39.231 38.130 1.101 RESID 135 (I): H 8.616 8.616 8.037 0.579 RESID 136 (A): N 116.964 116.964 117.520 -0.556 RESID 136 (A): HA 4.489 4.489 4.654 -0.165 RESID 136 (A): CA 51.399 51.399 51.788 -0.390 RESID 136 (A): CB 23.733 23.733 20.845 2.889 RESID 136 (A): H 7.498 7.498 7.450 0.048 RESID 137 (S): N 111.352 111.352 112.647 -1.295 RESID 137 (S): HA 5.311 5.311 4.973 0.338 RESID 137 (S): CA 57.052 57.052 58.233 -1.181 RESID 137 (S): CB 66.300 66.300 65.702 0.598 RESID 137 (S): H 8.301 8.301 8.441 -0.140 RESID 138 (E): N 120.270 120.270 121.123 -0.853 RESID 138 (E): HA 4.471 4.471 4.683 -0.212 RESID 138 (E): CA 56.529 56.529 56.744 -0.215 RESID 138 (E): CB 34.325 34.325 33.180 1.145 RESID 138 (E): H 9.008 9.008 8.632 0.376 RESID 139 (E): N 124.822 124.822 125.144 -0.322 RESID 139 (E): HA 5.147 5.147 4.446 0.701 RESID 139 (E): CA 54.777 54.777 56.108 -1.331 RESID 139 (E): CB 30.980 30.980 30.753 0.227 RESID 139 (E): H 8.647 8.647 8.662 -0.015 RESID 140 (I): N 124.822 124.822 123.951 0.871 RESID 140 (I): HA 4.233 4.233 4.506 -0.273 RESID 140 (I): CA 61.156 61.156 60.465 0.691 RESID 140 (I): CB 41.994 41.994 42.495 -0.501 RESID 140 (I): H 9.209 9.209 7.969 1.240 RESID 141 (T): N 124.142 124.142 119.476 4.666 RESID 141 (T): HA 4.241 4.241 4.544 -0.303 RESID 141 (T): CA 62.843 62.843 61.653 1.190 RESID 141 (T): CB 68.621 68.621 68.467 0.154 RESID 141 (T): H 8.659 8.659 8.402 0.257 RESID 142 (I): N 129.932 129.932 126.506 3.426 RESID 142 (I): HA 3.894 3.894 4.368 -0.474 RESID 142 (I): CA 61.555 61.555 61.114 0.441 RESID 142 (I): CB 37.917 37.917 38.993 -1.076 RESID 142 (I): H 8.761 8.761 8.326 0.435 N HA C CA CB H RESID 3 (E): 0.222 0.020 ----- 0.099 1.206 0.200 RESID 4 (V): 0.234 -0.098 ----- -0.462 0.174 0.143 RESID 5 (L): 0.463 -0.108 ----- -0.180 0.987 -0.307 RESID 6 (A): -0.857 0.266 ----- -0.407 2.214 -0.737 RESID 7 (T): 1.598 0.325 ----- -1.218 2.265 0.077 RESID 8 (S): 5.011 0.385 ----- -1.264 1.173 0.296 RESID 9 (I): -1.534 -0.270 ----- 0.257 0.188 -0.259 RESID 10 (G): -1.270 ----- ----- 0.472 ----- -0.295 RESID 11 (T): -1.660 -0.257 ----- -0.500 0.418 0.568 RESID 12 (Y): -2.890 0.108 ----- 0.432 1.793 -0.217 RESID 13 (E): -0.763 -0.198 ----- -1.435 0.620 -0.477 RESID 14 (N): 3.857 -0.234 ----- 0.094 0.219 0.186 RESID 15 (R): -2.975 -0.237 ----- -0.245 -0.173 -0.149 RESID 16 (T): 0.513 0.355 ----- 0.208 -1.731 -0.809 RESID 17 (L): 4.288 -0.266 ----- 0.429 0.954 0.788 RESID 18 (L): 1.266 0.294 ----- 0.290 0.828 0.678 RESID 19 (V): -2.866 0.039 ----- -0.680 0.282 0.373 RESID 20 (P): ----- -0.368 ----- 1.077 -0.608 ----- RESID 21 (D): ----- -0.179 ----- -1.643 1.090 ----- RESID 22 (G): 1.870 ----- ----- 1.614 ----- 0.065 RESID 23 (R): -5.511 0.954 ----- -2.807 3.594 -0.233 RESID 24 (L): 4.120 0.838 ----- -1.319 1.402 1.470 RESID 25 (A): 2.294 0.702 ----- -0.890 1.036 1.007 RESID 26 (L): -3.130 0.300 ----- -1.658 -1.040 0.232 RESID 27 (T): 0.410 -0.321 ----- 1.147 -1.849 0.412 RESID 28 (A): -5.045 -0.072 ----- 0.165 2.501 0.219 RESID 29 (L): -6.135 1.386 ----- -1.199 1.636 0.009 RESID 30 (H): -3.884 0.228 ----- -0.190 1.639 0.549 RESID 31 (K): 3.435 0.407 ----- 2.076 0.859 0.876 RESID 32 (G): 0.691 ----- ----- 2.374 ----- 0.946 RESID 33 (K): -1.004 0.502 ----- -0.142 1.520 -0.379 RESID 34 (D): 0.872 -0.120 ----- 0.221 -1.371 0.955 RESID 35 (Y): 0.001 0.139 ----- -0.333 -0.150 1.089 RESID 36 (Q): 0.200 -0.208 ----- -0.845 0.787 0.197 RESID 37 (G): -1.078 ----- ----- -0.643 ----- -0.242 RESID 38 (K): 4.521 -0.067 ----- -2.214 0.829 0.995 RESID 39 (P): ----- 0.278 ----- 0.382 2.355 ----- RESID 40 (M): -2.623 0.357 ----- -1.973 -6.358 0.706 RESID 41 (F): -12.588 1.080 ----- 0.208 -0.022 0.754 RESID 42 (Y): -7.305 0.644 ----- 0.708 1.179 1.502 RESID 43 (V): -3.537 0.772 ----- -0.041 2.201 0.328 RESID 44 (L): 0.301 0.679 ----- 0.084 1.095 1.170 RESID 45 (F): -5.660 0.925 ----- 0.618 1.568 -0.155 RESID 46 (E): -1.739 0.453 ----- -0.088 2.278 0.721 RESID 47 (L): 0.443 1.191 ----- -1.639 5.340 0.882 RESID 48 (T): -1.570 1.242 ----- -0.670 1.448 1.462 RESID 49 (N): -4.144 0.228 ----- -1.542 1.030 -1.437 RESID 50 (T): -1.271 0.445 ----- -1.895 -1.905 0.133 RESID 51 (T): -3.673 0.540 ----- -0.299 1.009 0.327 RESID 52 (E): -5.290 -0.231 ----- 0.061 -0.114 -0.116 RESID 53 (K): -2.009 0.105 ----- -0.993 1.691 0.498 RESID 54 (T): 1.283 -0.332 ----- 2.277 ----- -0.023 RESID 55 (Q): 0.132 0.492 ----- -2.060 2.421 -0.038 RESID 56 (N): 2.751 -0.021 ----- -0.727 1.871 0.379 RESID 57 (I): 8.452 -1.068 ----- 3.997 -1.568 0.362 RESID 58 (Q): -3.186 -0.658 ----- 1.228 -0.758 -0.189 RESID 59 (L): -2.299 -0.262 ----- 0.575 -0.005 -0.028 RESID 60 (M): 1.154 -0.879 ----- 2.529 -0.912 -0.302 RESID 61 (I): -5.864 -0.477 ----- 0.043 -0.561 -0.026 RESID 62 (Q): -2.641 0.098 ----- -0.339 -0.150 0.062 RESID 63 (S): 0.963 -0.392 ----- 3.763 -0.014 -0.689 RESID 64 (F): -3.282 -1.314 ----- 4.584 -0.524 -0.029 RESID 65 (M): 0.632 0.416 ----- 0.354 2.351 0.673 RESID 66 (E): -1.432 -0.126 ----- -0.171 1.192 0.358 RESID 67 (V): 4.846 0.133 ----- -0.365 -0.520 -0.208 RESID 68 (S): -1.615 0.044 ----- 0.436 1.827 0.241 RESID 69 (Q): -8.916 -0.035 ----- 1.804 3.331 0.316 RESID 70 (T): -0.543 -0.896 ----- 0.720 -0.691 0.068 RESID 71 (V): 1.480 -0.195 ----- -1.261 0.875 0.057 RESID 72 (H): ----- -0.097 ----- -1.496 -1.302 ----- RESID 73 (G): -3.629 ----- ----- 0.412 ----- 0.054 RESID 74 (K): 2.943 -0.029 ----- -0.308 0.822 0.011 RESID 75 (A): 3.067 -1.154 ----- 1.450 -1.367 0.138 RESID 76 (Q): 0.892 -0.150 ----- 0.511 -0.769 -0.114 RESID 77 (N): 2.594 0.028 ----- 0.514 -1.060 0.029 RESID 78 (L): -6.199 0.209 ----- -1.262 -1.225 0.228 RESID 79 (Q): -1.034 -0.309 ----- 0.479 0.541 0.856 RESID 80 (Y): -1.269 -0.359 ----- -2.018 0.319 -0.691 RESID 81 (A): 0.065 -0.046 ----- -0.707 0.523 -0.320 RESID 82 (V): -1.468 -0.568 ----- 0.548 -1.567 0.208 RESID 83 (L): 3.915 -0.232 ----- -0.601 1.063 0.129 RESID 84 (T): 0.231 0.065 ----- -2.572 0.337 0.003 RESID 85 (D): 0.488 -0.491 ----- 0.570 -2.272 0.320 RESID 86 (S): -5.652 -0.217 ----- -0.645 -0.225 0.024 RESID 87 (P): ----- -0.153 ----- -0.882 -0.590 ----- RESID 88 (F): -4.660 0.349 ----- -1.518 1.665 -0.657 RESID 89 (Q): -1.015 -0.643 ----- 1.567 0.436 -0.533 RESID 90 (D): -6.333 -0.183 ----- -0.594 -1.264 0.420 RESID 91 (K): -0.309 -0.038 ----- 0.086 2.274 -1.125 RESID 92 (L): -0.502 0.131 ----- -0.222 -0.050 0.583 RESID 93 (D): 0.535 -0.061 ----- -0.398 -0.571 0.744 RESID 94 (R): -5.020 0.253 ----- -1.918 0.293 -0.235 RESID 95 (L): -2.346 -0.214 ----- 0.312 0.583 -0.004 RESID 96 (A): -3.263 -0.100 ----- 0.725 0.628 -0.592 RESID 97 (D): -0.469 -0.165 ----- 0.976 -1.626 -0.445 RESID 98 (E): -1.780 0.138 ----- -1.443 0.470 -0.133 RESID 99 (I): 1.825 0.039 ----- -0.176 1.854 1.429 RESID 100 (N): 10.180 -0.412 ----- 1.944 -1.579 0.691 RESID 101 (P): ----- -0.830 ----- 1.821 0.911 ----- RESID 102 (G): -0.691 ----- ----- 0.605 ----- 1.132 RESID 103 (E): 2.016 -0.359 ----- 1.671 -0.345 -0.030 RESID 104 (T): -0.319 1.086 ----- -0.354 2.966 -0.120 RESID 105 (I): -0.533 0.040 ----- -1.367 2.083 1.169 RESID 106 (Q): 1.648 0.540 ----- -0.331 -2.234 0.166 RESID 107 (G): 1.632 ----- ----- -1.989 ----- -0.580 RESID 108 (A): -1.060 0.799 ----- -0.239 1.446 -0.722 RESID 109 (Y): 1.720 -0.004 ----- -2.804 3.410 0.472 RESID 110 (P): ----- 0.344 ----- -2.961 -0.252 ----- RESID 111 (Y): 5.255 -0.571 ----- 1.439 1.722 1.287 RESID 112 (E): -0.270 -0.178 ----- -2.447 0.449 -0.126 RESID 113 (F): -3.849 -0.443 ----- 3.530 -0.119 -1.513 RESID 114 (I): -2.057 0.425 ----- 0.220 0.291 0.088 RESID 115 (N): -2.644 0.021 ----- -0.820 2.950 0.055 RESID 116 (E): 5.092 -0.858 ----- -1.108 0.080 1.653 RESID 117 (N): -0.568 0.073 ----- -1.079 0.464 -0.332 RESID 118 (K): -3.054 0.063 ----- -0.119 2.151 -0.473 RESID 119 (P): ----- 0.096 ----- 0.064 0.849 ----- RESID 120 (V): -1.107 0.165 ----- 0.860 1.978 1.020 RESID 121 (H): -3.149 0.462 ----- -0.694 1.540 0.401 RESID 122 (F): -3.395 -0.055 ----- -0.992 3.575 0.509 RESID 123 (K): -2.051 -0.000 ----- -0.983 0.841 0.582 RESID 124 (F): 1.531 0.733 ----- -0.667 -0.056 0.349 RESID 125 (R): -1.995 -0.461 ----- 0.968 -0.499 0.369 RESID 126 (D): -6.048 -0.432 ----- ----- ----- -0.242 RESID 127 (R): ----- 0.041 ----- -2.028 3.325 ----- RESID 130 (S): -6.366 -0.379 ----- 0.205 -1.254 -0.533 RESID 131 (L): ----- 0.459 ----- -2.401 1.404 ----- RESID 132 (D): -2.930 -0.043 ----- -1.014 2.622 -0.017 RESID 133 (E): ----- 0.319 ----- -2.272 1.039 ----- RESID 134 (P): ----- -0.165 ----- 1.076 -0.527 ----- RESID 135 (I): 0.355 0.131 ----- -1.864 1.101 0.579 RESID 136 (A): -0.556 -0.165 ----- -0.390 2.889 0.048 RESID 137 (S): -1.295 0.338 ----- -1.181 0.598 -0.140 RESID 138 (E): -0.853 -0.212 ----- -0.215 1.145 0.376 RESID 139 (E): -0.322 0.701 ----- -1.331 0.227 -0.015 RESID 140 (I): 0.871 -0.273 ----- 0.691 -0.501 1.240 RESID 141 (T): 4.666 -0.303 ----- 1.190 0.154 0.257 RESID 142 (I): 3.426 -0.474 ----- 0.441 -1.076 0.435 DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 126 Average Difference: 0.783 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 132 Average Difference: -0.027 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 138 Average Difference: 0.161 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.623 ppm Count: 130 Average Difference: -0.584 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 126 Average Difference: -0.193 +/- 0.588 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 5.137 -0.642 RESID 2 (D): CA 54.610 54.610 53.800 0.810 RESID 2 (D): CB 41.142 41.142 42.934 -1.792 RESID 3 (E): N 120.353 120.353 120.426 -0.073 RESID 3 (E): HA 4.120 4.120 4.490 -0.370 RESID 3 (E): CA 56.797 56.797 56.432 0.365 RESID 3 (E): CB 30.364 30.364 30.580 -0.216 RESID 3 (E): H 8.438 8.438 8.415 0.023 RESID 4 (V): N 120.733 120.733 119.696 1.037 RESID 4 (V): HA 3.930 3.930 4.140 -0.210 RESID 4 (V): CA 62.266 62.266 62.579 -0.313 RESID 4 (V): CB 32.737 32.737 32.535 0.202 RESID 4 (V): H 8.157 8.157 8.189 -0.032 RESID 5 (L): N 125.359 125.359 121.661 3.698 RESID 5 (L): HA 4.253 4.253 4.600 -0.347 RESID 5 (L): CA 54.692 54.692 54.598 0.094 RESID 5 (L): CB 42.510 42.510 43.998 -1.488 RESID 5 (L): H 8.214 8.214 8.181 0.033 RESID 6 (A): N 124.193 124.193 124.400 -0.207 RESID 6 (A): HA 4.239 4.239 3.924 0.315 RESID 6 (A): CA 52.477 52.477 53.189 -0.712 RESID 6 (A): CB 19.385 19.385 18.340 1.045 RESID 6 (A): H 8.256 8.256 8.995 -0.739 RESID 7 (T): N 111.422 111.422 110.275 1.147 RESID 7 (T): HA 4.218 4.218 3.902 0.316 RESID 7 (T): CA 61.477 61.477 62.955 -1.478 RESID 7 (T): CB 69.698 69.698 67.179 2.519 RESID 7 (T): H 7.925 7.925 8.079 -0.154 RESID 8 (S): N 116.615 116.615 111.606 5.009 RESID 8 (S): HA 4.415 4.415 3.955 0.460 RESID 8 (S): CA 58.044 58.044 60.127 -2.083 RESID 8 (S): CB 63.794 63.794 62.658 1.136 RESID 8 (S): H 8.149 8.149 8.139 0.010 RESID 9 (I): N 120.442 120.442 117.944 2.498 RESID 9 (I): HA 4.077 4.077 4.347 -0.270 RESID 9 (I): CA 61.296 61.296 62.174 -0.878 RESID 9 (I): CB 39.032 39.032 39.737 -0.705 RESID 9 (I): H 8.089 8.089 7.490 0.599 RESID 10 (G): N 108.657 108.657 107.421 1.236 RESID 10 (G): CA 45.422 45.422 44.725 0.697 RESID 10 (G): H 8.076 8.076 7.945 0.131 RESID 11 (T): N 110.380 110.380 111.305 -0.925 RESID 11 (T): HA 4.481 4.481 4.533 -0.052 RESID 11 (T): CA 60.114 60.114 61.882 -1.768 RESID 11 (T): CB 72.694 72.694 71.224 1.470 RESID 11 (T): H 8.485 8.485 7.934 0.551 RESID 12 (Y): N 121.121 121.121 126.979 -5.858 RESID 12 (Y): HA 5.113 5.113 4.896 0.217 RESID 12 (Y): CA 56.585 56.585 56.856 -0.271 RESID 12 (Y): CB 41.380 41.380 38.994 2.386 RESID 12 (Y): H 8.371 8.371 8.618 -0.247 RESID 13 (E): N 123.546 123.546 124.426 -0.880 RESID 13 (E): HA 3.980 3.980 4.102 -0.122 RESID 13 (E): CA 54.655 54.655 55.978 -1.323 RESID 13 (E): CB 32.322 32.322 31.595 0.727 RESID 13 (E): H 7.606 7.606 8.431 -0.825 RESID 14 (N): N 122.345 122.345 115.770 6.575 RESID 14 (N): HA 4.042 4.042 4.289 -0.247 RESID 14 (N): CA 54.164 54.164 53.808 0.356 RESID 14 (N): CB 37.106 37.106 37.212 -0.107 RESID 14 (N): H 9.101 9.101 8.784 0.317 RESID 15 (R): N 109.965 109.965 114.470 -4.505 RESID 15 (R): HA 3.663 3.663 3.810 -0.147 RESID 15 (R): CA 56.613 56.613 56.917 -0.304 RESID 15 (R): CB 27.468 27.468 28.484 -1.016 RESID 15 (R): H 8.341 8.341 8.399 -0.058 RESID 16 (T): N 111.186 111.186 112.151 -0.965 RESID 16 (T): HA 4.854 4.854 4.488 0.366 RESID 16 (T): CA 61.606 61.606 61.625 -0.019 RESID 16 (T): CB 70.614 70.614 72.401 -1.788 RESID 16 (T): H 6.798 6.798 7.443 -0.645 RESID 17 (L): N 130.576 130.576 125.182 5.394 RESID 17 (L): HA 4.786 4.786 5.434 -0.648 RESID 17 (L): CA 53.360 53.360 52.996 0.364 RESID 17 (L): CB 45.303 45.303 45.780 -0.477 RESID 17 (L): H 9.474 9.474 7.987 1.487 RESID 18 (L): N 128.353 128.353 121.255 7.098 RESID 18 (L): HA 4.814 4.814 4.681 0.133 RESID 18 (L): CA 54.527 54.527 54.610 -0.083 RESID 18 (L): CB 44.038 44.038 46.332 -2.294 RESID 18 (L): H 8.818 8.818 8.054 0.764 RESID 19 (V): N 117.630 117.630 118.355 -0.725 RESID 19 (V): HA 4.723 4.723 4.767 -0.044 RESID 19 (V): CA 58.097 58.097 59.192 -1.095 RESID 19 (V): CB 33.060 33.060 34.395 -1.335 RESID 19 (V): H 8.453 8.453 7.781 0.672 RESID 20 (P): HA 4.052 4.052 4.520 -0.468 RESID 20 (P): CA 66.244 66.244 64.551 1.693 RESID 20 (P): CB 31.738 31.738 32.257 -0.519 RESID 21 (D): HA 4.315 4.315 4.742 -0.427 RESID 21 (D): CA 54.850 54.850 55.433 -0.583 RESID 21 (D): CB 42.022 42.022 41.571 0.452 RESID 22 (G): N 106.832 106.832 104.815 2.017 RESID 22 (G): CA 47.252 47.252 45.301 1.951 RESID 22 (G): H 7.496 7.496 7.462 0.034 RESID 23 (R): N 115.061 115.061 119.680 -4.619 RESID 23 (R): HA 5.346 5.346 4.412 0.934 RESID 23 (R): CA 52.996 52.996 56.154 -3.158 RESID 23 (R): CB 34.254 34.254 31.897 2.357 RESID 23 (R): H 7.883 7.883 8.010 -0.127 RESID 24 (L): N 127.899 127.899 123.739 4.160 RESID 24 (L): HA 5.380 5.380 4.574 0.806 RESID 24 (L): CA 53.067 53.067 54.303 -1.236 RESID 24 (L): CB 45.975 45.975 43.392 2.583 RESID 24 (L): H 9.178 9.178 8.143 1.035 RESID 25 (A): N 128.627 128.627 120.832 7.795 RESID 25 (A): HA 5.253 5.253 4.415 0.838 RESID 25 (A): CA 49.903 49.903 51.439 -1.536 RESID 25 (A): CB 21.479 21.479 21.424 0.056 RESID 25 (A): H 9.285 9.285 8.170 1.115 RESID 26 (L): N 122.462 122.462 125.841 -3.379 RESID 26 (L): HA 4.721 4.721 4.486 0.235 RESID 26 (L): CA 54.460 54.460 54.490 -0.030 RESID 26 (L): CB 40.440 40.440 39.261 1.179 RESID 26 (L): H 8.780 8.780 8.553 0.227 RESID 27 (T): N 118.381 118.381 117.951 0.430 RESID 27 (T): HA 4.003 4.003 4.245 -0.242 RESID 27 (T): CA 63.523 63.523 62.908 0.615 RESID 27 (T): CB 68.499 68.499 69.725 -1.226 RESID 27 (T): H 8.890 8.890 8.242 0.648 RESID 28 (A): N 119.157 119.157 123.182 -4.025 RESID 28 (A): HA 4.245 4.245 4.284 -0.039 RESID 28 (A): CA 52.520 52.520 52.138 0.382 RESID 28 (A): CB 22.603 22.603 19.496 3.107 RESID 28 (A): H 7.552 7.552 7.307 0.245 RESID 29 (L): N 118.420 118.420 124.084 -5.664 RESID 29 (L): HA 5.486 5.486 4.066 1.420 RESID 29 (L): CA 53.939 53.939 55.321 -1.382 RESID 29 (L): CB 44.287 44.287 42.514 1.773 RESID 29 (L): H 8.008 8.008 7.992 0.016 RESID 30 (H): N 117.771 117.771 121.828 -4.057 RESID 30 (H): HA 5.233 5.233 5.019 0.214 RESID 30 (H): CA 54.100 54.100 54.449 -0.349 RESID 30 (H): CB 34.595 34.595 33.171 1.424 RESID 30 (H): H 8.579 8.579 8.107 0.472 RESID 31 (K): N 125.291 125.291 122.140 3.151 RESID 31 (K): HA 4.822 4.822 4.578 0.244 RESID 31 (K): CA 57.744 57.744 55.466 2.278 RESID 31 (K): CB 34.158 34.158 33.589 0.569 RESID 31 (K): H 9.542 9.542 8.645 0.897 RESID 32 (G): N 110.657 110.657 110.070 0.587 RESID 32 (G): CA 46.179 46.179 44.213 1.966 RESID 32 (G): H 8.734 8.734 8.119 0.615 RESID 33 (K): N 119.230 119.230 118.384 0.846 RESID 33 (K): HA 5.120 5.120 4.744 0.376 RESID 33 (K): CA 54.426 54.426 54.906 -0.480 RESID 33 (K): CB 37.121 37.121 35.535 1.586 RESID 33 (K): H 7.886 7.886 8.463 -0.577 RESID 34 (D): N 121.332 121.332 118.871 2.461 RESID 34 (D): HA 4.546 4.546 4.694 -0.148 RESID 34 (D): CA 52.177 52.177 52.937 -0.760 RESID 34 (D): CB 40.827 40.827 42.222 -1.395 RESID 34 (D): H 9.153 9.153 8.135 1.018 RESID 35 (Y): N 115.225 115.225 116.327 -1.102 RESID 35 (Y): HA 4.448 4.448 4.274 0.174 RESID 35 (Y): CA 59.552 59.552 60.070 -0.518 RESID 35 (Y): CB 37.710 37.710 37.901 -0.191 RESID 35 (Y): H 8.833 8.833 7.737 1.096 RESID 36 (Q): N 119.307 119.307 119.248 0.059 RESID 36 (Q): HA 4.226 4.226 4.434 -0.208 RESID 36 (Q): CA 54.111 54.111 55.285 -1.174 RESID 36 (Q): CB 29.617 29.617 29.098 0.519 RESID 36 (Q): H 7.969 7.969 7.585 0.384 RESID 37 (G): N 107.990 107.990 108.506 -0.516 RESID 37 (G): CA 45.817 45.817 46.280 -0.463 RESID 37 (G): H 8.183 8.183 8.284 -0.101 RESID 38 (K): N 122.006 122.006 117.461 4.545 RESID 38 (K): HA 4.465 4.465 4.558 -0.093 RESID 38 (K): CA 54.404 54.404 56.883 -2.478 RESID 38 (K): CB 34.126 34.126 33.441 0.686 RESID 38 (K): H 8.644 8.644 7.879 0.765 RESID 39 (P): HA 4.705 4.705 4.792 -0.087 RESID 39 (P): CA 63.889 63.889 63.368 0.521 RESID 39 (P): CB 32.917 32.917 30.596 2.321 RESID 40 (M): N 119.492 119.492 123.353 -3.861 RESID 40 (M): HA 4.768 4.768 4.426 0.342 RESID 40 (M): CA 53.101 53.101 54.996 -1.895 RESID 40 (M): CB 30.509 30.509 36.971 -6.462 RESID 40 (M): H 8.782 8.782 8.153 0.629 RESID 41 (F): N 111.715 111.715 121.155 -9.440 RESID 41 (F): HA 5.179 5.179 4.193 0.986 RESID 41 (F): CA 56.816 56.816 57.013 -0.197 RESID 41 (F): CB 41.614 41.614 41.481 0.133 RESID 41 (F): H 8.972 8.972 7.920 1.052 RESID 42 (Y): N 116.245 116.245 123.051 -6.806 RESID 42 (Y): HA 4.863 4.863 4.370 0.493 RESID 42 (Y): CA 56.522 56.522 56.473 0.049 RESID 42 (Y): CB 41.597 41.597 41.692 -0.095 RESID 42 (Y): H 9.607 9.607 8.303 1.304 RESID 43 (V): N 120.036 120.036 123.075 -3.039 RESID 43 (V): HA 4.697 4.697 4.062 0.635 RESID 43 (V): CA 61.821 61.821 60.983 0.838 RESID 43 (V): CB 33.676 33.676 31.949 1.727 RESID 43 (V): H 8.946 8.946 8.442 0.504 RESID 44 (L): N 128.688 128.688 128.177 0.511 RESID 44 (L): HA 4.807 4.807 4.117 0.690 RESID 44 (L): CA 54.638 54.638 54.429 0.209 RESID 44 (L): CB 40.502 40.502 39.611 0.891 RESID 44 (L): H 8.904 8.904 8.116 0.788 RESID 45 (F): N 115.417 115.417 120.727 -5.310 RESID 45 (F): HA 5.997 5.997 5.513 0.484 RESID 45 (F): CA 55.167 55.167 54.656 0.511 RESID 45 (F): CB 43.712 43.712 42.575 1.137 RESID 45 (F): H 7.680 7.680 7.423 0.257 RESID 46 (E): N 119.543 119.543 122.072 -2.529 RESID 46 (E): HA 5.140 5.140 4.579 0.561 RESID 46 (E): CA 54.955 54.955 54.825 0.130 RESID 46 (E): CB 33.072 33.072 30.589 2.483 RESID 46 (E): H 9.210 9.210 8.653 0.557 RESID 47 (L): N 127.871 127.871 127.885 -0.014 RESID 47 (L): HA 5.695 5.695 4.479 1.216 RESID 47 (L): CA 53.073 53.073 54.563 -1.490 RESID 47 (L): CB 47.358 47.358 41.755 5.603 RESID 47 (L): H 9.138 9.138 8.163 0.975 RESID 48 (T): N 121.524 121.524 124.325 -2.801 RESID 48 (T): HA 5.631 5.631 4.453 1.178 RESID 48 (T): CA 61.022 61.022 61.672 -0.650 RESID 48 (T): CB 71.321 71.321 69.672 1.649 RESID 48 (T): H 9.346 9.346 8.066 1.280 RESID 49 (N): N 121.340 121.340 125.411 -4.071 RESID 49 (N): HA 4.899 4.899 4.659 0.240 RESID 49 (N): CA 51.532 51.532 53.292 -1.760 RESID 49 (N): CB 39.518 39.518 38.551 0.967 RESID 49 (N): H 7.464 7.464 8.933 -1.469 RESID 50 (T): N 117.728 117.728 121.874 -4.146 RESID 50 (T): HA 4.829 4.829 4.296 0.533 RESID 50 (T): CA 60.820 60.820 62.936 -2.116 RESID 50 (T): CB 67.094 67.094 69.149 -2.055 RESID 50 (T): H 8.412 8.412 8.376 0.036 RESID 51 (T): N 111.759 111.759 115.830 -4.071 RESID 51 (T): HA 4.811 4.811 4.339 0.472 RESID 51 (T): CA 61.545 61.545 62.139 -0.594 RESID 51 (T): CB 71.102 71.102 70.426 0.676 RESID 51 (T): H 7.893 7.893 7.582 0.311 RESID 52 (E): N 113.104 113.104 119.582 -6.478 RESID 52 (E): HA 4.293 4.293 4.546 -0.253 RESID 52 (E): CA 55.785 55.785 55.673 0.112 RESID 52 (E): CB 30.000 30.000 29.605 0.395 RESID 52 (E): H 8.429 8.429 8.519 -0.090 RESID 53 (K): N 117.761 117.761 120.433 -2.672 RESID 53 (K): HA 4.734 4.734 4.623 0.111 RESID 53 (K): CA 54.257 54.257 54.996 -0.739 RESID 53 (K): CB 36.559 36.559 34.342 2.217 RESID 53 (K): H 8.082 8.082 7.497 0.585 RESID 54 (T): N 117.683 117.683 115.860 1.823 RESID 54 (T): HA 4.148 4.148 4.472 -0.324 RESID 54 (T): CA 64.263 64.263 62.196 2.067 RESID 54 (T): H 8.456 8.456 8.425 0.031 RESID 55 (Q): N 120.501 120.501 120.503 -0.002 RESID 55 (Q): HA 4.706 4.706 4.191 0.515 RESID 55 (Q): CA 53.329 53.329 55.563 -2.234 RESID 55 (Q): CB 31.772 31.772 29.008 2.764 RESID 55 (Q): H 7.808 7.808 7.876 -0.068 RESID 56 (N): N 119.770 119.770 116.243 3.527 RESID 56 (N): HA 4.758 4.758 4.749 0.009 RESID 56 (N): CA 54.054 54.054 54.999 -0.945 RESID 56 (N): CB 40.984 40.984 38.804 2.179 RESID 56 (N): H 8.867 8.867 8.497 0.370 RESID 57 (I): N 126.827 126.827 119.536 7.291 RESID 57 (I): HA 3.194 3.194 4.088 -0.894 RESID 57 (I): CA 67.562 67.562 64.399 3.163 RESID 57 (I): CB 37.098 37.098 38.753 -1.655 RESID 57 (I): H 8.527 8.527 8.171 0.356 RESID 58 (Q): N 118.287 118.287 121.000 -2.713 RESID 58 (Q): HA 3.723 3.723 4.194 -0.471 RESID 58 (Q): CA 60.514 60.514 59.664 0.850 RESID 58 (Q): CB 27.790 27.790 28.264 -0.474 RESID 58 (Q): H 7.916 7.916 8.580 -0.664 RESID 59 (L): N 115.970 115.970 117.657 -1.687 RESID 59 (L): HA 3.948 3.948 4.112 -0.164 RESID 59 (L): CA 57.705 57.705 57.717 -0.012 RESID 59 (L): CB 41.181 41.181 41.193 -0.012 RESID 59 (L): H 8.114 8.114 8.203 -0.089 RESID 60 (M): N 118.876 118.876 116.148 2.728 RESID 60 (M): HA 3.433 3.433 4.070 -0.637 RESID 60 (M): CA 60.831 60.831 58.395 2.436 RESID 60 (M): CB 33.127 33.127 33.473 -0.346 RESID 60 (M): H 7.990 7.990 8.275 -0.285 RESID 61 (I): N 115.402 115.402 121.602 -6.200 RESID 61 (I): HA 3.458 3.458 3.891 -0.433 RESID 61 (I): CA 63.751 63.751 64.193 -0.442 RESID 61 (I): CB 35.812 35.812 36.435 -0.623 RESID 61 (I): H 7.914 7.914 7.729 0.185 RESID 62 (Q): N 114.407 114.407 115.609 -1.202 RESID 62 (Q): HA 4.068 4.068 4.039 0.029 RESID 62 (Q): CA 57.900 57.900 58.524 -0.624 RESID 62 (Q): CB 28.576 28.576 28.655 -0.079 RESID 62 (Q): H 7.890 7.890 8.262 -0.372 RESID 63 (S): N 112.761 112.761 111.402 1.359 RESID 63 (S): HA 4.107 4.107 4.433 -0.326 RESID 63 (S): CA 61.235 61.235 58.965 2.269 RESID 63 (S): CB 63.320 63.320 63.752 -0.432 RESID 63 (S): H 7.570 7.570 7.793 -0.223 RESID 64 (F): N 117.901 117.901 120.349 -2.448 RESID 64 (F): HA 3.456 3.456 4.518 -1.062 RESID 64 (F): CA 63.826 63.826 59.879 3.947 RESID 64 (F): CB 40.647 40.647 40.289 0.357 RESID 64 (F): H 7.456 7.456 7.725 -0.269 RESID 65 (M): N 117.747 117.747 113.638 4.109 RESID 65 (M): HA 4.975 4.975 4.786 0.189 RESID 65 (M): CA 54.753 54.753 54.394 0.359 RESID 65 (M): CB 37.189 37.189 34.785 2.404 RESID 65 (M): H 8.172 8.172 7.681 0.491 RESID 66 (E): N 124.224 124.224 121.313 2.911 RESID 66 (E): HA 4.351 4.351 4.535 -0.184 RESID 66 (E): CA 54.433 54.433 56.095 -1.662 RESID 66 (E): CB 33.294 33.294 32.432 0.862 RESID 66 (E): H 8.564 8.564 8.251 0.313 RESID 67 (V): N 126.029 126.029 119.936 6.093 RESID 67 (V): HA 4.434 4.434 4.181 0.253 RESID 67 (V): CA 60.792 60.792 61.545 -0.753 RESID 67 (V): CB 33.862 33.862 34.053 -0.191 RESID 67 (V): H 7.974 7.974 8.378 -0.404 RESID 68 (S): N 118.914 118.914 117.522 1.392 RESID 68 (S): HA 5.135 5.135 4.983 0.152 RESID 68 (S): CA 57.455 57.455 57.224 0.231 RESID 68 (S): CB 67.691 67.691 65.756 1.935 RESID 68 (S): H 8.899 8.899 8.194 0.705 RESID 69 (Q): N 113.036 113.036 118.579 -5.543 RESID 69 (Q): HA 4.610 4.610 4.646 -0.036 RESID 69 (Q): CA 56.376 56.376 54.642 1.734 RESID 69 (Q): CB 35.685 35.685 34.080 1.605 RESID 69 (Q): H 8.287 8.287 8.144 0.143 RESID 70 (T): N 115.321 115.321 116.083 -0.762 RESID 70 (T): HA 4.510 4.510 4.241 0.269 RESID 70 (T): CA 62.228 62.228 62.996 -0.768 RESID 70 (T): CB 69.190 69.190 69.162 0.028 RESID 70 (T): H 8.393 8.393 8.333 0.060 RESID 71 (V): N 124.536 124.536 124.560 -0.024 RESID 71 (V): HA 3.983 3.983 4.224 -0.241 RESID 71 (V): CA 61.379 61.379 62.385 -1.006 RESID 71 (V): CB 34.505 34.505 32.482 2.023 RESID 71 (V): H 8.716 8.716 7.858 0.858 RESID 72 (H): HA 4.253 4.253 4.326 -0.073 RESID 72 (H): CA 55.959 55.959 56.852 -0.893 RESID 72 (H): CB 27.537 27.537 29.512 -1.976 RESID 73 (G): N 101.723 101.723 104.976 -3.253 RESID 73 (G): CA 45.529 45.529 44.790 0.739 RESID 73 (G): H 8.407 8.407 8.276 0.131 RESID 74 (K): N 119.652 119.652 120.002 -0.350 RESID 74 (K): HA 4.506 4.506 4.494 0.012 RESID 74 (K): CA 54.335 54.335 55.370 -1.035 RESID 74 (K): CB 35.167 35.167 35.513 -0.346 RESID 74 (K): H 7.594 7.594 7.280 0.314 RESID 75 (A): N 126.103 126.103 127.479 -1.376 RESID 75 (A): HA 4.163 4.163 4.475 -0.312 RESID 75 (A): CA 52.616 52.616 52.579 0.037 RESID 75 (A): CB 19.103 19.103 19.591 -0.488 RESID 75 (A): H 8.461 8.461 8.440 0.021 RESID 76 (Q): N 122.907 122.907 122.386 0.521 RESID 76 (Q): HA 4.424 4.424 4.550 -0.126 RESID 76 (Q): CA 54.344 54.344 54.273 0.071 RESID 76 (Q): CB 31.224 31.224 32.752 -1.528 RESID 76 (Q): H 8.755 8.755 8.698 0.057 RESID 77 (N): N 123.222 123.222 121.948 1.274 RESID 77 (N): HA 4.631 4.631 4.558 0.073 RESID 77 (N): CA 53.665 53.665 52.896 0.769 RESID 77 (N): CB 37.800 37.800 37.835 -0.035 RESID 77 (N): H 8.604 8.604 8.778 -0.174 RESID 78 (L): N 120.379 120.379 123.602 -3.223 RESID 78 (L): HA 4.462 4.462 4.184 0.278 RESID 78 (L): CA 54.399 54.399 56.218 -1.819 RESID 78 (L): CB 40.109 40.109 41.815 -1.706 RESID 78 (L): H 8.385 8.385 8.043 0.342 RESID 79 (Q): N 119.736 119.736 121.671 -1.935 RESID 79 (Q): HA 4.351 4.351 4.799 -0.448 RESID 79 (Q): CA 54.189 54.189 53.196 0.993 RESID 79 (Q): CB 30.978 30.978 30.291 0.687 RESID 79 (Q): H 9.012 9.012 8.060 0.952 RESID 80 (Y): N 121.366 121.366 123.349 -1.983 RESID 80 (Y): HA 4.407 4.407 4.551 -0.144 RESID 80 (Y): CA 57.706 57.706 59.545 -1.839 RESID 80 (Y): CB 39.071 39.071 38.270 0.801 RESID 80 (Y): H 8.108 8.108 8.808 -0.700 RESID 81 (A): N 130.881 130.881 130.613 0.268 RESID 81 (A): HA 4.293 4.293 4.274 0.019 RESID 81 (A): CA 50.563 50.563 51.022 -0.459 RESID 81 (A): CB 20.178 20.178 19.432 0.746 RESID 81 (A): H 7.087 7.087 7.399 -0.312 RESID 82 (V): N 121.155 121.155 123.166 -2.011 RESID 82 (V): HA 3.621 3.621 3.993 -0.372 RESID 82 (V): CA 63.290 63.290 63.581 -0.291 RESID 82 (V): CB 31.566 31.566 32.591 -1.025 RESID 82 (V): H 8.741 8.741 8.583 0.158 RESID 83 (L): N 126.312 126.312 121.564 4.748 RESID 83 (L): HA 4.675 4.675 4.871 -0.196 RESID 83 (L): CA 53.754 53.754 54.069 -0.315 RESID 83 (L): CB 45.358 45.358 44.337 1.022 RESID 83 (L): H 8.186 8.186 8.025 0.161 RESID 84 (T): N 111.971 111.971 112.699 -0.728 RESID 84 (T): HA 4.271 4.271 4.162 0.109 RESID 84 (T): CA 61.429 61.429 64.098 -2.669 RESID 84 (T): CB 69.548 69.548 69.205 0.343 RESID 84 (T): H 8.562 8.562 8.430 0.132 RESID 85 (D): N 120.660 120.660 119.562 1.098 RESID 85 (D): HA 4.423 4.423 4.785 -0.362 RESID 85 (D): CA 53.912 53.912 54.291 -0.379 RESID 85 (D): CB 41.526 41.526 43.423 -1.897 RESID 85 (D): H 8.230 8.230 7.917 0.313 RESID 86 (S): N 111.879 111.879 116.908 -5.029 RESID 86 (S): HA 4.760 4.760 4.897 -0.137 RESID 86 (S): CA 55.841 55.841 56.660 -0.819 RESID 86 (S): CB 65.439 65.439 65.557 -0.118 RESID 86 (S): H 8.491 8.491 8.307 0.184 RESID 87 (P): HA 4.264 4.264 4.291 -0.027 RESID 87 (P): CA 63.136 63.136 63.943 -0.807 RESID 87 (P): CB 31.420 31.420 31.911 -0.491 RESID 88 (F): N 114.380 114.380 117.447 -3.067 RESID 88 (F): HA 4.850 4.850 4.563 0.287 RESID 88 (F): CA 55.237 55.237 56.961 -1.724 RESID 88 (F): CB 38.836 38.836 37.627 1.208 RESID 88 (F): H 7.530 7.530 7.899 -0.369 RESID 89 (Q): N 120.034 120.034 120.846 -0.812 RESID 89 (Q): HA 3.508 3.508 4.109 -0.601 RESID 89 (Q): CA 59.421 59.421 57.931 1.490 RESID 89 (Q): CB 29.214 29.214 28.234 0.980 RESID 89 (Q): H 7.159 7.159 8.029 -0.870 RESID 90 (D): N 113.912 113.912 119.306 -5.394 RESID 90 (D): HA 4.191 4.191 4.286 -0.095 RESID 90 (D): CA 56.751 56.751 58.249 -1.498 RESID 90 (D): CB 39.127 39.127 40.807 -1.680 RESID 90 (D): H 8.613 8.613 8.376 0.237 RESID 91 (K): N 117.511 117.511 117.745 -0.234 RESID 91 (K): HA 4.037 4.037 4.157 -0.120 RESID 91 (K): CA 58.560 58.560 58.750 -0.190 RESID 91 (K): CB 34.402 34.402 32.302 2.100 RESID 91 (K): H 7.255 7.255 7.822 -0.567 RESID 92 (L): N 120.101 120.101 121.726 -1.625 RESID 92 (L): HA 4.192 4.192 4.072 0.120 RESID 92 (L): CA 57.164 57.164 57.831 -0.667 RESID 92 (L): CB 42.008 42.008 41.708 0.300 RESID 92 (L): H 8.073 8.073 7.683 0.390 RESID 93 (D): N 119.083 119.083 117.371 1.712 RESID 93 (D): HA 4.303 4.303 4.548 -0.245 RESID 93 (D): CA 56.796 56.796 55.382 1.415 RESID 93 (D): CB 40.124 40.124 40.181 -0.057 RESID 93 (D): H 8.623 8.623 7.754 0.869 RESID 94 (R): N 114.229 114.229 119.244 -5.015 RESID 94 (R): HA 4.255 4.255 4.424 -0.169 RESID 94 (R): CA 56.670 56.670 55.111 1.559 RESID 94 (R): CB 29.763 29.763 29.069 0.694 RESID 94 (R): H 7.090 7.090 8.145 -1.055 RESID 95 (L): N 114.999 114.999 116.429 -1.430 RESID 95 (L): HA 3.867 3.867 4.527 -0.660 RESID 95 (L): CA 57.695 57.695 54.687 3.008 RESID 95 (L): CB 41.667 41.667 42.373 -0.706 RESID 95 (L): H 7.586 7.586 7.428 0.158 RESID 96 (A): N 114.369 114.369 119.631 -5.262 RESID 96 (A): HA 4.337 4.337 4.492 -0.155 RESID 96 (A): CA 51.941 51.941 52.053 -0.112 RESID 96 (A): CB 19.587 19.587 20.475 -0.888 RESID 96 (A): H 6.963 6.963 7.550 -0.587 RESID 97 (D): N 118.557 118.557 119.606 -1.049 RESID 97 (D): HA 4.720 4.720 4.792 -0.072 RESID 97 (D): CA 53.723 53.723 53.052 0.671 RESID 97 (D): CB 42.898 42.898 43.478 -0.580 RESID 97 (D): H 7.640 7.640 8.036 -0.396 RESID 98 (E): N 115.138 115.138 116.176 -1.038 RESID 98 (E): HA 4.932 4.932 4.741 0.191 RESID 98 (E): CA 54.499 54.499 56.365 -1.866 RESID 98 (E): CB 31.990 31.990 31.276 0.714 RESID 98 (E): H 8.202 8.202 8.272 -0.070 RESID 99 (I): N 117.154 117.154 115.134 2.020 RESID 99 (I): HA 4.581 4.581 4.554 0.027 RESID 99 (I): CA 58.233 58.233 58.408 -0.175 RESID 99 (I): CB 41.741 41.741 40.089 1.652 RESID 99 (I): H 9.169 9.169 7.731 1.438 RESID 100 (N): N 128.798 128.798 118.692 10.106 RESID 100 (N): HA 4.769 4.769 5.194 -0.425 RESID 100 (N): CA 52.778 52.778 50.815 1.963 RESID 100 (N): CB 37.750 37.750 39.300 -1.550 RESID 100 (N): H 9.529 9.529 8.818 0.711 RESID 101 (P): HA 3.880 3.880 4.710 -0.830 RESID 101 (P): CA 64.788 64.788 62.992 1.796 RESID 101 (P): CB 31.572 31.572 30.867 0.705 RESID 102 (G): N 113.286 113.286 114.152 -0.866 RESID 102 (G): CA 45.541 45.541 44.886 0.655 RESID 102 (G): H 9.296 9.296 8.238 1.058 RESID 103 (E): N 121.918 121.918 120.273 1.645 RESID 103 (E): HA 4.334 4.334 4.706 -0.372 RESID 103 (E): CA 56.048 56.048 54.503 1.545 RESID 103 (E): CB 32.046 32.046 32.309 -0.263 RESID 103 (E): H 7.990 7.990 7.989 0.001 RESID 104 (T): N 117.994 117.994 119.795 -1.801 RESID 104 (T): HA 5.633 5.633 4.473 1.160 RESID 104 (T): CA 61.439 61.439 62.543 -1.104 RESID 104 (T): CB 70.799 70.799 68.349 2.450 RESID 104 (T): H 8.274 8.274 8.532 -0.258 RESID 105 (I): N 121.147 121.147 121.486 -0.339 RESID 105 (I): HA 4.661 4.661 4.600 0.061 RESID 105 (I): CA 57.957 57.957 58.697 -0.740 RESID 105 (I): CB 43.159 43.159 41.060 2.099 RESID 105 (I): H 9.287 9.287 7.855 1.432 RESID 106 (Q): N 120.172 120.172 118.880 1.292 RESID 106 (Q): HA 5.051 5.051 4.603 0.448 RESID 106 (Q): CA 54.356 54.356 54.814 -0.458 RESID 106 (Q): CB 29.428 29.428 31.544 -2.115 RESID 106 (Q): H 8.187 8.187 8.038 0.149 RESID 107 (G): N 107.295 107.295 105.882 1.413 RESID 107 (G): CA 43.450 43.450 45.702 -2.252 RESID 107 (G): H 7.603 7.603 7.919 -0.316 RESID 108 (A): N 118.777 118.777 119.949 -1.172 RESID 108 (A): HA 5.381 5.381 4.390 0.991 RESID 108 (A): CA 50.255 50.255 50.735 -0.480 RESID 108 (A): CB 23.229 23.229 21.589 1.640 RESID 108 (A): H 7.070 7.070 7.931 -0.861 RESID 109 (Y): N 119.503 119.503 118.603 0.900 RESID 109 (Y): HA 4.974 4.974 4.685 0.289 RESID 109 (Y): CA 53.835 53.835 56.376 -2.541 RESID 109 (Y): CB 43.864 43.864 40.534 3.330 RESID 109 (Y): H 8.826 8.826 8.215 0.611 RESID 110 (P): HA 4.698 4.698 4.472 0.226 RESID 110 (P): CA 59.900 59.900 62.520 -2.620 RESID 110 (P): CB 32.590 32.590 32.537 0.053 RESID 111 (Y): N 121.125 121.125 120.730 0.395 RESID 111 (Y): HA 4.635 4.635 5.293 -0.658 RESID 111 (Y): CA 56.766 56.766 56.176 0.590 RESID 111 (Y): CB 41.651 41.651 42.080 -0.428 RESID 111 (Y): H 8.549 8.549 7.725 0.824 RESID 112 (E): N 120.209 120.209 120.367 -0.158 RESID 112 (E): HA 4.053 4.053 4.333 -0.280 RESID 112 (E): CA 55.527 55.527 57.574 -2.046 RESID 112 (E): CB 30.690 30.690 30.295 0.395 RESID 112 (E): H 8.684 8.684 8.752 -0.068 RESID 113 (F): N 120.239 120.239 123.711 -3.472 RESID 113 (F): HA 4.184 4.184 4.621 -0.437 RESID 113 (F): CA 61.112 61.112 57.344 3.768 RESID 113 (F): CB 39.856 39.856 39.829 0.027 RESID 113 (F): H 7.304 7.304 8.657 -1.353 RESID 114 (I): N 118.751 118.751 119.398 -0.647 RESID 114 (I): HA 4.056 4.056 3.799 0.257 RESID 114 (I): CA 64.556 64.556 64.043 0.513 RESID 114 (I): CB 37.905 37.905 37.493 0.412 RESID 114 (I): H 8.087 8.087 8.179 -0.092 RESID 115 (N): N 114.845 114.845 116.383 -1.538 RESID 115 (N): HA 4.717 4.717 4.753 -0.036 RESID 115 (N): CA 52.000 52.000 52.326 -0.326 RESID 115 (N): CB 40.457 40.457 38.264 2.193 RESID 115 (N): H 8.469 8.469 7.957 0.512 RESID 116 (E): N 125.239 125.239 120.185 5.054 RESID 116 (E): HA 2.482 2.482 3.156 -0.674 RESID 116 (E): CA 57.294 57.294 58.818 -1.524 RESID 116 (E): CB 29.030 29.030 28.364 0.666 RESID 116 (E): H 9.265 9.265 8.156 1.109 RESID 117 (N): N 115.333 115.333 115.580 -0.247 RESID 117 (N): HA 4.607 4.607 4.554 0.053 RESID 117 (N): CA 53.084 53.084 54.489 -1.405 RESID 117 (N): CB 39.189 39.189 38.669 0.520 RESID 117 (N): H 8.177 8.177 8.371 -0.194 RESID 118 (K): N 118.115 118.115 120.386 -2.271 RESID 118 (K): HA 4.720 4.720 4.725 -0.005 RESID 118 (K): CA 52.858 52.858 52.610 0.248 RESID 118 (K): CB 34.130 34.130 32.032 2.098 RESID 118 (K): H 7.131 7.131 7.904 -0.773 RESID 119 (P): HA 4.374 4.374 4.217 0.157 RESID 119 (P): CA 62.414 62.414 62.362 0.052 RESID 119 (P): CB 33.189 33.189 32.191 0.997 RESID 120 (V): N 121.881 121.881 121.189 0.692 RESID 120 (V): HA 4.128 4.128 3.766 0.362 RESID 120 (V): CA 61.730 61.730 61.425 0.305 RESID 120 (V): CB 33.590 33.590 31.209 2.381 RESID 120 (V): H 8.969 8.969 8.168 0.801 RESID 121 (H): N 124.718 124.718 128.520 -3.802 RESID 121 (H): HA 4.813 4.813 4.464 0.349 RESID 121 (H): CA 55.260 55.260 53.965 1.295 RESID 121 (H): CB 30.080 30.080 27.749 2.331 RESID 121 (H): H 8.936 8.936 8.647 0.289 RESID 122 (F): N 124.491 124.491 122.338 2.153 RESID 122 (F): HA 4.387 4.387 4.073 0.314 RESID 122 (F): CA 56.676 56.676 59.645 -2.969 RESID 122 (F): CB 41.204 41.204 38.296 2.908 RESID 122 (F): H 8.926 8.926 7.583 1.343 RESID 123 (K): N 120.406 120.406 122.359 -1.953 RESID 123 (K): HA 4.491 4.491 4.762 -0.271 RESID 123 (K): CA 54.386 54.386 54.865 -0.479 RESID 123 (K): CB 35.798 35.798 36.322 -0.524 RESID 123 (K): H 8.355 8.355 7.542 0.813 RESID 124 (F): N 120.066 120.066 117.084 2.982 RESID 124 (F): HA 5.526 5.526 4.580 0.946 RESID 124 (F): CA 56.522 56.522 57.613 -1.091 RESID 124 (F): CB 41.736 41.736 42.884 -1.148 RESID 124 (F): H 8.202 8.202 8.150 0.052 RESID 125 (R): N 120.944 120.944 122.621 -1.677 RESID 125 (R): HA 4.653 4.653 4.672 -0.019 RESID 125 (R): CA 55.400 55.400 55.281 0.119 RESID 125 (R): CB 33.254 33.254 33.937 -0.683 RESID 125 (R): H 8.873 8.873 8.049 0.824 RESID 126 (D): N 110.695 110.695 124.199 -13.504 RESID 126 (D): HA 4.677 4.677 4.420 0.257 RESID 126 (D): H 8.204 8.204 8.810 -0.606 RESID 127 (R): HA 4.349 4.349 4.355 -0.006 RESID 127 (R): CA 54.368 54.368 54.645 -0.277 RESID 127 (R): CB 31.812 31.812 31.487 0.325 RESID 130 (S): N 111.054 111.054 113.129 -2.075 RESID 130 (S): HA 4.112 4.112 3.989 0.123 RESID 130 (S): CA 58.364 58.364 60.727 -2.363 RESID 130 (S): CB 63.493 63.493 62.193 1.300 RESID 130 (S): H 7.687 7.687 8.436 -0.749 RESID 131 (L): HA 4.352 4.352 3.828 0.524 RESID 131 (L): CA 54.468 54.468 57.781 -3.313 RESID 131 (L): CB 41.982 41.982 39.931 2.051 RESID 132 (D): N 119.611 119.611 119.996 -0.385 RESID 132 (D): HA 4.545 4.545 4.745 -0.200 RESID 132 (D): CA 54.078 54.078 55.519 -1.441 RESID 132 (D): CB 42.334 42.334 42.418 -0.084 RESID 132 (D): H 8.098 8.098 8.344 -0.246 RESID 133 (E): HA 4.373 4.373 4.798 -0.425 RESID 133 (E): CA 54.400 54.400 54.045 0.355 RESID 133 (E): CB 29.351 29.351 32.620 -3.269 RESID 134 (P): HA 4.324 4.324 4.534 -0.210 RESID 134 (P): CA 63.209 63.209 62.454 0.755 RESID 134 (P): CB 32.108 32.108 32.713 -0.605 RESID 135 (I): N 118.841 118.841 118.387 0.454 RESID 135 (I): HA 3.940 3.940 3.982 -0.042 RESID 135 (I): CA 61.885 61.885 61.297 0.588 RESID 135 (I): CB 39.231 39.231 37.835 1.396 RESID 135 (I): H 8.616 8.616 8.522 0.094 RESID 136 (A): N 116.964 116.964 117.818 -0.854 RESID 136 (A): HA 4.489 4.489 4.558 -0.069 RESID 136 (A): CA 51.399 51.399 52.033 -0.634 RESID 136 (A): CB 23.733 23.733 20.319 3.414 RESID 136 (A): H 7.498 7.498 7.476 0.022 RESID 137 (S): N 111.352 111.352 112.896 -1.544 RESID 137 (S): HA 5.311 5.311 5.460 -0.149 RESID 137 (S): CA 57.052 57.052 58.006 -0.954 RESID 137 (S): CB 66.300 66.300 65.909 0.391 RESID 137 (S): H 8.301 8.301 8.448 -0.147 RESID 138 (E): N 120.270 120.270 122.023 -1.753 RESID 138 (E): HA 4.471 4.471 4.288 0.183 RESID 138 (E): CA 56.529 56.529 56.627 -0.098 RESID 138 (E): CB 34.325 34.325 33.471 0.854 RESID 138 (E): H 9.008 9.008 8.463 0.545 RESID 139 (E): N 124.822 124.822 123.383 1.439 RESID 139 (E): HA 5.147 5.147 4.278 0.869 RESID 139 (E): CA 54.777 54.777 56.377 -1.600 RESID 139 (E): CB 30.980 30.980 29.883 1.097 RESID 139 (E): H 8.647 8.647 8.353 0.294 RESID 140 (I): N 124.822 124.822 127.171 -2.349 RESID 140 (I): HA 4.233 4.233 4.368 -0.135 RESID 140 (I): CA 61.156 61.156 60.136 1.020 RESID 140 (I): CB 41.994 41.994 41.062 0.932 RESID 140 (I): H 9.209 9.209 8.855 0.354 RESID 141 (T): N 124.142 124.142 122.968 1.174 RESID 141 (T): HA 4.241 4.241 4.329 -0.088 RESID 141 (T): CA 62.843 62.843 61.721 1.121 RESID 141 (T): CB 68.621 68.621 68.562 0.059 RESID 141 (T): H 8.659 8.659 8.531 0.128 RESID 142 (I): N 129.932 129.932 129.449 0.483 RESID 142 (I): HA 3.894 3.894 4.334 -0.440 RESID 142 (I): CA 61.555 61.555 61.377 0.178 RESID 142 (I): CB 37.917 37.917 38.709 -0.792 RESID 142 (I): H 8.761 8.761 8.324 0.437 N HA C CA CB H RESID 3 (E): -0.073 -0.370 ----- 0.365 -0.216 0.023 RESID 4 (V): 1.037 -0.210 ----- -0.313 0.202 -0.032 RESID 5 (L): 3.698 -0.347 ----- 0.094 -1.488 0.033 RESID 6 (A): -0.207 0.315 ----- -0.712 1.045 -0.739 RESID 7 (T): 1.147 0.316 ----- -1.478 2.519 -0.154 RESID 8 (S): 5.009 0.460 ----- -2.083 1.136 0.010 RESID 9 (I): 2.498 -0.270 ----- -0.878 -0.705 0.599 RESID 10 (G): 1.236 ----- ----- 0.697 ----- 0.131 RESID 11 (T): -0.925 -0.052 ----- -1.768 1.470 0.551 RESID 12 (Y): -5.858 0.217 ----- -0.271 2.386 -0.247 RESID 13 (E): -0.880 -0.122 ----- -1.323 0.727 -0.825 RESID 14 (N): 6.575 -0.247 ----- 0.356 -0.107 0.317 RESID 15 (R): -4.505 -0.147 ----- -0.304 -1.016 -0.058 RESID 16 (T): -0.965 0.366 ----- -0.019 -1.788 -0.645 RESID 17 (L): 5.394 -0.648 ----- 0.364 -0.477 1.487 RESID 18 (L): 7.098 0.133 ----- -0.083 -2.294 0.764 RESID 19 (V): -0.725 -0.044 ----- -1.095 -1.335 0.672 RESID 20 (P): ----- -0.468 ----- 1.693 -0.519 ----- RESID 21 (D): ----- -0.427 ----- -0.583 0.452 ----- RESID 22 (G): 2.017 ----- ----- 1.951 ----- 0.034 RESID 23 (R): -4.619 0.934 ----- -3.158 2.357 -0.127 RESID 24 (L): 4.160 0.806 ----- -1.236 2.583 1.035 RESID 25 (A): 7.795 0.838 ----- -1.536 0.056 1.115 RESID 26 (L): -3.379 0.235 ----- -0.030 1.179 0.227 RESID 27 (T): 0.430 -0.242 ----- 0.615 -1.226 0.648 RESID 28 (A): -4.025 -0.039 ----- 0.382 3.107 0.245 RESID 29 (L): -5.664 1.420 ----- -1.382 1.773 0.016 RESID 30 (H): -4.057 0.214 ----- -0.349 1.424 0.472 RESID 31 (K): 3.151 0.244 ----- 2.278 0.569 0.897 RESID 32 (G): 0.587 ----- ----- 1.966 ----- 0.615 RESID 33 (K): 0.846 0.376 ----- -0.480 1.586 -0.577 RESID 34 (D): 2.461 -0.148 ----- -0.760 -1.395 1.018 RESID 35 (Y): -1.102 0.174 ----- -0.518 -0.191 1.096 RESID 36 (Q): 0.059 -0.208 ----- -1.174 0.519 0.384 RESID 37 (G): -0.516 ----- ----- -0.463 ----- -0.101 RESID 38 (K): 4.545 -0.093 ----- -2.478 0.686 0.765 RESID 39 (P): ----- -0.087 ----- 0.521 2.321 ----- RESID 40 (M): -3.861 0.342 ----- -1.895 -6.462 0.629 RESID 41 (F): -9.440 0.986 ----- -0.197 0.133 1.052 RESID 42 (Y): -6.806 0.493 ----- 0.049 -0.095 1.304 RESID 43 (V): -3.039 0.635 ----- 0.838 1.727 0.504 RESID 44 (L): 0.511 0.690 ----- 0.209 0.891 0.788 RESID 45 (F): -5.310 0.484 ----- 0.511 1.137 0.257 RESID 46 (E): -2.529 0.561 ----- 0.130 2.483 0.557 RESID 47 (L): -0.014 1.216 ----- -1.490 5.603 0.975 RESID 48 (T): -2.801 1.178 ----- -0.650 1.649 1.280 RESID 49 (N): -4.071 0.240 ----- -1.760 0.967 -1.469 RESID 50 (T): -4.146 0.533 ----- -2.116 -2.055 0.036 RESID 51 (T): -4.071 0.472 ----- -0.594 0.676 0.311 RESID 52 (E): -6.478 -0.253 ----- 0.112 0.395 -0.090 RESID 53 (K): -2.672 0.111 ----- -0.739 2.217 0.585 RESID 54 (T): 1.823 -0.324 ----- 2.067 ----- 0.031 RESID 55 (Q): -0.002 0.515 ----- -2.234 2.764 -0.068 RESID 56 (N): 3.527 0.009 ----- -0.945 2.179 0.370 RESID 57 (I): 7.291 -0.894 ----- 3.163 -1.655 0.356 RESID 58 (Q): -2.713 -0.471 ----- 0.850 -0.474 -0.664 RESID 59 (L): -1.687 -0.164 ----- -0.012 -0.012 -0.089 RESID 60 (M): 2.728 -0.637 ----- 2.436 -0.346 -0.285 RESID 61 (I): -6.200 -0.433 ----- -0.442 -0.623 0.185 RESID 62 (Q): -1.202 0.029 ----- -0.624 -0.079 -0.372 RESID 63 (S): 1.359 -0.326 ----- 2.269 -0.432 -0.223 RESID 64 (F): -2.448 -1.062 ----- 3.947 0.357 -0.269 RESID 65 (M): 4.109 0.189 ----- 0.359 2.404 0.491 RESID 66 (E): 2.911 -0.184 ----- -1.662 0.862 0.313 RESID 67 (V): 6.093 0.253 ----- -0.753 -0.191 -0.404 RESID 68 (S): 1.392 0.152 ----- 0.231 1.935 0.705 RESID 69 (Q): -5.543 -0.036 ----- 1.734 1.605 0.143 RESID 70 (T): -0.762 0.269 ----- -0.768 0.028 0.060 RESID 71 (V): -0.024 -0.241 ----- -1.006 2.023 0.858 RESID 72 (H): ----- -0.073 ----- -0.893 -1.976 ----- RESID 73 (G): -3.253 ----- ----- 0.739 ----- 0.131 RESID 74 (K): -0.350 0.012 ----- -1.035 -0.346 0.314 RESID 75 (A): -1.376 -0.312 ----- 0.037 -0.488 0.021 RESID 76 (Q): 0.521 -0.126 ----- 0.071 -1.528 0.057 RESID 77 (N): 1.274 0.073 ----- 0.769 -0.035 -0.174 RESID 78 (L): -3.223 0.278 ----- -1.819 -1.706 0.342 RESID 79 (Q): -1.935 -0.448 ----- 0.993 0.687 0.952 RESID 80 (Y): -1.983 -0.144 ----- -1.839 0.801 -0.700 RESID 81 (A): 0.268 0.019 ----- -0.459 0.746 -0.312 RESID 82 (V): -2.011 -0.372 ----- -0.291 -1.025 0.158 RESID 83 (L): 4.748 -0.196 ----- -0.315 1.022 0.161 RESID 84 (T): -0.728 0.109 ----- -2.669 0.343 0.132 RESID 85 (D): 1.098 -0.362 ----- -0.379 -1.897 0.313 RESID 86 (S): -5.029 -0.137 ----- -0.819 -0.118 0.184 RESID 87 (P): ----- -0.027 ----- -0.807 -0.491 ----- RESID 88 (F): -3.067 0.287 ----- -1.724 1.208 -0.369 RESID 89 (Q): -0.812 -0.601 ----- 1.490 0.980 -0.870 RESID 90 (D): -5.394 -0.095 ----- -1.498 -1.680 0.237 RESID 91 (K): -0.234 -0.120 ----- -0.190 2.100 -0.567 RESID 92 (L): -1.625 0.120 ----- -0.667 0.300 0.390 RESID 93 (D): 1.712 -0.245 ----- 1.415 -0.057 0.869 RESID 94 (R): -5.015 -0.169 ----- 1.559 0.694 -1.055 RESID 95 (L): -1.430 -0.660 ----- 3.008 -0.706 0.158 RESID 96 (A): -5.262 -0.155 ----- -0.112 -0.888 -0.587 RESID 97 (D): -1.049 -0.072 ----- 0.671 -0.580 -0.396 RESID 98 (E): -1.038 0.191 ----- -1.866 0.714 -0.070 RESID 99 (I): 2.020 0.027 ----- -0.175 1.652 1.438 RESID 100 (N): 10.106 -0.425 ----- 1.963 -1.550 0.711 RESID 101 (P): ----- -0.830 ----- 1.796 0.705 ----- RESID 102 (G): -0.866 ----- ----- 0.655 ----- 1.058 RESID 103 (E): 1.645 -0.372 ----- 1.545 -0.263 0.001 RESID 104 (T): -1.801 1.160 ----- -1.104 2.450 -0.258 RESID 105 (I): -0.339 0.061 ----- -0.740 2.099 1.432 RESID 106 (Q): 1.292 0.448 ----- -0.458 -2.115 0.149 RESID 107 (G): 1.413 ----- ----- -2.252 ----- -0.316 RESID 108 (A): -1.172 0.991 ----- -0.480 1.640 -0.861 RESID 109 (Y): 0.900 0.289 ----- -2.541 3.330 0.611 RESID 110 (P): ----- 0.226 ----- -2.620 0.053 ----- RESID 111 (Y): 0.395 -0.658 ----- 0.590 -0.428 0.824 RESID 112 (E): -0.158 -0.280 ----- -2.046 0.395 -0.068 RESID 113 (F): -3.472 -0.437 ----- 3.768 0.027 -1.353 RESID 114 (I): -0.647 0.257 ----- 0.513 0.412 -0.092 RESID 115 (N): -1.538 -0.036 ----- -0.326 2.193 0.512 RESID 116 (E): 5.054 -0.674 ----- -1.524 0.666 1.109 RESID 117 (N): -0.247 0.053 ----- -1.405 0.520 -0.194 RESID 118 (K): -2.271 -0.005 ----- 0.248 2.098 -0.773 RESID 119 (P): ----- 0.157 ----- 0.052 0.997 ----- RESID 120 (V): 0.692 0.362 ----- 0.305 2.381 0.801 RESID 121 (H): -3.802 0.349 ----- 1.295 2.331 0.289 RESID 122 (F): 2.153 0.314 ----- -2.969 2.908 1.343 RESID 123 (K): -1.953 -0.271 ----- -0.479 -0.524 0.813 RESID 124 (F): 2.982 0.946 ----- -1.091 -1.148 0.052 RESID 125 (R): -1.677 -0.019 ----- 0.119 -0.683 0.824 RESID 126 (D): -13.504 0.257 ----- ----- ----- -0.606 RESID 127 (R): ----- -0.006 ----- -0.277 0.325 ----- RESID 130 (S): -2.075 0.123 ----- -2.363 1.300 -0.749 RESID 131 (L): ----- 0.524 ----- -3.313 2.051 ----- RESID 132 (D): -0.385 -0.200 ----- -1.441 -0.084 -0.246 RESID 133 (E): ----- -0.425 ----- 0.355 -3.269 ----- RESID 134 (P): ----- -0.210 ----- 0.755 -0.605 ----- RESID 135 (I): 0.454 -0.042 ----- 0.588 1.396 0.094 RESID 136 (A): -0.854 -0.069 ----- -0.634 3.414 0.022 RESID 137 (S): -1.544 -0.149 ----- -0.954 0.391 -0.147 RESID 138 (E): -1.753 0.183 ----- -0.098 0.854 0.545 RESID 139 (E): 1.439 0.869 ----- -1.600 1.097 0.294 RESID 140 (I): -2.349 -0.135 ----- 1.020 0.932 0.354 RESID 141 (T): 1.174 -0.088 ----- 1.121 0.059 0.128 RESID 142 (I): 0.483 -0.440 ----- 0.178 -0.792 0.437 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 126 Average Difference: 0.534 +/- 3.504 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 132 Average Difference: -0.039 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 138 Average Difference: 0.232 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.613 ppm Count: 130 Average Difference: -0.434 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 126 Average Difference: -0.198 +/- 0.593 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.958 -0.463 RESID 2 (D): CA 54.610 54.610 54.558 0.052 RESID 2 (D): CB 41.142 41.142 41.521 -0.379 RESID 3 (E): N 120.353 120.353 122.764 -2.411 RESID 3 (E): HA 4.120 4.120 4.446 -0.326 RESID 3 (E): CA 56.797 56.797 56.276 0.521 RESID 3 (E): CB 30.364 30.364 31.864 -1.500 RESID 3 (E): H 8.438 8.438 8.299 0.139 RESID 4 (V): N 120.733 120.733 118.416 2.317 RESID 4 (V): HA 3.930 3.930 4.090 -0.160 RESID 4 (V): CA 62.266 62.266 62.214 0.052 RESID 4 (V): CB 32.737 32.737 32.346 0.391 RESID 4 (V): H 8.157 8.157 8.380 -0.223 RESID 5 (L): N 125.359 125.359 121.486 3.873 RESID 5 (L): HA 4.253 4.253 4.482 -0.229 RESID 5 (L): CA 54.692 54.692 53.632 1.060 RESID 5 (L): CB 42.510 42.510 42.606 -0.096 RESID 5 (L): H 8.214 8.214 8.363 -0.149 RESID 6 (A): N 124.193 124.193 124.344 -0.151 RESID 6 (A): HA 4.239 4.239 3.968 0.271 RESID 6 (A): CA 52.477 52.477 52.848 -0.371 RESID 6 (A): CB 19.385 19.385 18.111 1.274 RESID 6 (A): H 8.256 8.256 8.628 -0.372 RESID 7 (T): N 111.422 111.422 108.715 2.707 RESID 7 (T): HA 4.218 4.218 3.952 0.266 RESID 7 (T): CA 61.477 61.477 62.571 -1.094 RESID 7 (T): CB 69.698 69.698 67.965 1.733 RESID 7 (T): H 7.925 7.925 7.999 -0.074 RESID 8 (S): N 116.615 116.615 120.291 -3.676 RESID 8 (S): HA 4.415 4.415 4.417 -0.002 RESID 8 (S): CA 58.044 58.044 59.350 -1.306 RESID 8 (S): CB 63.794 63.794 62.291 1.503 RESID 8 (S): H 8.149 8.149 8.707 -0.558 RESID 9 (I): N 120.442 120.442 122.953 -2.511 RESID 9 (I): HA 4.077 4.077 4.407 -0.330 RESID 9 (I): CA 61.296 61.296 61.229 0.067 RESID 9 (I): CB 39.032 39.032 39.283 -0.251 RESID 9 (I): H 8.089 8.089 8.015 0.074 RESID 10 (G): N 108.657 108.657 107.867 0.790 RESID 10 (G): CA 45.422 45.422 44.438 0.984 RESID 10 (G): H 8.076 8.076 8.085 -0.009 RESID 11 (T): N 110.380 110.380 111.947 -1.567 RESID 11 (T): HA 4.481 4.481 4.674 -0.193 RESID 11 (T): CA 60.114 60.114 61.799 -1.685 RESID 11 (T): CB 72.694 72.694 71.642 1.052 RESID 11 (T): H 8.485 8.485 7.761 0.724 RESID 12 (Y): N 121.121 121.121 123.969 -2.848 RESID 12 (Y): HA 5.113 5.113 5.249 -0.136 RESID 12 (Y): CA 56.585 56.585 56.895 -0.310 RESID 12 (Y): CB 41.380 41.380 39.465 1.915 RESID 12 (Y): H 8.371 8.371 8.641 -0.270 RESID 13 (E): N 123.546 123.546 125.460 -1.914 RESID 13 (E): HA 3.980 3.980 4.040 -0.060 RESID 13 (E): CA 54.655 54.655 55.467 -0.812 RESID 13 (E): CB 32.322 32.322 31.949 0.373 RESID 13 (E): H 7.606 7.606 8.509 -0.903 RESID 14 (N): N 122.345 122.345 115.978 6.367 RESID 14 (N): HA 4.042 4.042 4.302 -0.260 RESID 14 (N): CA 54.164 54.164 53.911 0.253 RESID 14 (N): CB 37.106 37.106 37.155 -0.049 RESID 14 (N): H 9.101 9.101 8.706 0.395 RESID 15 (R): N 109.965 109.965 114.289 -4.324 RESID 15 (R): HA 3.663 3.663 3.879 -0.216 RESID 15 (R): CA 56.613 56.613 56.745 -0.132 RESID 15 (R): CB 27.468 27.468 27.961 -0.493 RESID 15 (R): H 8.341 8.341 8.262 0.079 RESID 16 (T): N 111.186 111.186 110.664 0.522 RESID 16 (T): HA 4.854 4.854 4.671 0.183 RESID 16 (T): CA 61.606 61.606 61.308 0.298 RESID 16 (T): CB 70.614 70.614 71.586 -0.972 RESID 16 (T): H 6.798 6.798 7.345 -0.547 RESID 17 (L): N 130.576 130.576 128.262 2.314 RESID 17 (L): HA 4.786 4.786 5.134 -0.348 RESID 17 (L): CA 53.360 53.360 53.379 -0.019 RESID 17 (L): CB 45.303 45.303 44.314 0.989 RESID 17 (L): H 9.474 9.474 8.425 1.049 RESID 18 (L): N 128.353 128.353 127.542 0.811 RESID 18 (L): HA 4.814 4.814 4.271 0.543 RESID 18 (L): CA 54.527 54.527 54.980 -0.453 RESID 18 (L): CB 44.038 44.038 42.571 1.467 RESID 18 (L): H 8.818 8.818 8.130 0.688 RESID 19 (V): N 117.630 117.630 119.005 -1.375 RESID 19 (V): HA 4.723 4.723 4.732 -0.009 RESID 19 (V): CA 58.097 58.097 58.506 -0.409 RESID 19 (V): CB 33.060 33.060 33.472 -0.412 RESID 19 (V): H 8.453 8.453 7.688 0.765 RESID 20 (P): HA 4.052 4.052 4.463 -0.411 RESID 20 (P): CA 66.244 66.244 64.635 1.609 RESID 20 (P): CB 31.738 31.738 32.013 -0.275 RESID 21 (D): HA 4.315 4.315 4.920 -0.605 RESID 21 (D): CA 54.850 54.850 53.516 1.334 RESID 21 (D): CB 42.022 42.022 41.760 0.262 RESID 22 (G): N 106.832 106.832 107.098 -0.266 RESID 22 (G): CA 47.252 47.252 45.286 1.966 RESID 22 (G): H 7.496 7.496 7.715 -0.219 RESID 23 (R): N 115.061 115.061 118.753 -3.692 RESID 23 (R): HA 5.346 5.346 4.641 0.705 RESID 23 (R): CA 52.996 52.996 55.820 -2.824 RESID 23 (R): CB 34.254 34.254 33.043 1.211 RESID 23 (R): H 7.883 7.883 7.885 -0.002 RESID 24 (L): N 127.899 127.899 123.830 4.069 RESID 24 (L): HA 5.380 5.380 5.055 0.325 RESID 24 (L): CA 53.067 53.067 53.766 -0.699 RESID 24 (L): CB 45.975 45.975 45.751 0.224 RESID 24 (L): H 9.178 9.178 8.383 0.795 RESID 25 (A): N 128.627 128.627 122.154 6.473 RESID 25 (A): HA 5.253 5.253 4.739 0.514 RESID 25 (A): CA 49.903 49.903 51.740 -1.837 RESID 25 (A): CB 21.479 21.479 19.832 1.647 RESID 25 (A): H 9.285 9.285 8.562 0.723 RESID 26 (L): N 122.462 122.462 126.020 -3.558 RESID 26 (L): HA 4.721 4.721 4.439 0.282 RESID 26 (L): CA 54.460 54.460 55.748 -1.288 RESID 26 (L): CB 40.440 40.440 40.906 -0.466 RESID 26 (L): H 8.780 8.780 8.022 0.758 RESID 27 (T): N 118.381 118.381 118.836 -0.455 RESID 27 (T): HA 4.003 4.003 4.262 -0.259 RESID 27 (T): CA 63.523 63.523 63.144 0.379 RESID 27 (T): CB 68.499 68.499 69.745 -1.246 RESID 27 (T): H 8.890 8.890 8.207 0.683 RESID 28 (A): N 119.157 119.157 122.961 -3.804 RESID 28 (A): HA 4.245 4.245 4.342 -0.097 RESID 28 (A): CA 52.520 52.520 52.177 0.343 RESID 28 (A): CB 22.603 22.603 19.893 2.710 RESID 28 (A): H 7.552 7.552 7.348 0.204 RESID 29 (L): N 118.420 118.420 124.282 -5.862 RESID 29 (L): HA 5.486 5.486 4.085 1.401 RESID 29 (L): CA 53.939 53.939 55.328 -1.389 RESID 29 (L): CB 44.287 44.287 42.596 1.691 RESID 29 (L): H 8.008 8.008 8.005 0.003 RESID 30 (H): N 117.771 117.771 121.202 -3.431 RESID 30 (H): HA 5.233 5.233 4.979 0.254 RESID 30 (H): CA 54.100 54.100 54.431 -0.332 RESID 30 (H): CB 34.595 34.595 33.112 1.483 RESID 30 (H): H 8.579 8.579 8.142 0.437 RESID 31 (K): N 125.291 125.291 122.491 2.800 RESID 31 (K): HA 4.822 4.822 4.593 0.229 RESID 31 (K): CA 57.744 57.744 55.602 2.142 RESID 31 (K): CB 34.158 34.158 33.403 0.755 RESID 31 (K): H 9.542 9.542 8.630 0.912 RESID 32 (G): N 110.657 110.657 110.237 0.420 RESID 32 (G): CA 46.179 46.179 43.815 2.364 RESID 32 (G): H 8.734 8.734 8.375 0.359 RESID 33 (K): N 119.230 119.230 118.749 0.481 RESID 33 (K): HA 5.120 5.120 4.618 0.502 RESID 33 (K): CA 54.426 54.426 54.911 -0.485 RESID 33 (K): CB 37.121 37.121 35.467 1.654 RESID 33 (K): H 7.886 7.886 8.407 -0.521 RESID 34 (D): N 121.332 121.332 117.762 3.570 RESID 34 (D): HA 4.546 4.546 4.737 -0.191 RESID 34 (D): CA 52.177 52.177 52.205 -0.028 RESID 34 (D): CB 40.827 40.827 42.292 -1.465 RESID 34 (D): H 9.153 9.153 8.065 1.088 RESID 35 (Y): N 115.225 115.225 115.031 0.194 RESID 35 (Y): HA 4.448 4.448 4.398 0.050 RESID 35 (Y): CA 59.552 59.552 59.612 -0.060 RESID 35 (Y): CB 37.710 37.710 37.741 -0.031 RESID 35 (Y): H 8.833 8.833 7.740 1.093 RESID 36 (Q): N 119.307 119.307 119.461 -0.154 RESID 36 (Q): HA 4.226 4.226 4.430 -0.204 RESID 36 (Q): CA 54.111 54.111 54.932 -0.821 RESID 36 (Q): CB 29.617 29.617 28.821 0.796 RESID 36 (Q): H 7.969 7.969 7.642 0.327 RESID 37 (G): N 107.990 107.990 108.544 -0.554 RESID 37 (G): CA 45.817 45.817 46.270 -0.453 RESID 37 (G): H 8.183 8.183 8.287 -0.104 RESID 38 (K): N 122.006 122.006 117.409 4.597 RESID 38 (K): HA 4.465 4.465 4.530 -0.065 RESID 38 (K): CA 54.404 54.404 56.914 -2.510 RESID 38 (K): CB 34.126 34.126 33.368 0.758 RESID 38 (K): H 8.644 8.644 7.863 0.781 RESID 39 (P): HA 4.705 4.705 4.643 0.062 RESID 39 (P): CA 63.889 63.889 63.453 0.436 RESID 39 (P): CB 32.917 32.917 30.455 2.462 RESID 40 (M): N 119.492 119.492 122.866 -3.374 RESID 40 (M): HA 4.768 4.768 4.461 0.307 RESID 40 (M): CA 53.101 53.101 54.881 -1.780 RESID 40 (M): CB 30.509 30.509 36.950 -6.441 RESID 40 (M): H 8.782 8.782 8.189 0.593 RESID 41 (F): N 111.715 111.715 120.755 -9.040 RESID 41 (F): HA 5.179 5.179 4.151 1.028 RESID 41 (F): CA 56.816 56.816 56.919 -0.102 RESID 41 (F): CB 41.614 41.614 41.385 0.229 RESID 41 (F): H 8.972 8.972 7.899 1.073 RESID 42 (Y): N 116.245 116.245 123.199 -6.954 RESID 42 (Y): HA 4.863 4.863 4.313 0.550 RESID 42 (Y): CA 56.522 56.522 56.285 0.237 RESID 42 (Y): CB 41.597 41.597 41.606 -0.009 RESID 42 (Y): H 9.607 9.607 8.189 1.418 RESID 43 (V): N 120.036 120.036 123.302 -3.266 RESID 43 (V): HA 4.697 4.697 4.118 0.579 RESID 43 (V): CA 61.821 61.821 60.368 1.453 RESID 43 (V): CB 33.676 33.676 31.412 2.264 RESID 43 (V): H 8.946 8.946 8.569 0.377 RESID 44 (L): N 128.688 128.688 128.498 0.190 RESID 44 (L): HA 4.807 4.807 4.132 0.675 RESID 44 (L): CA 54.638 54.638 54.748 -0.110 RESID 44 (L): CB 40.502 40.502 39.311 1.191 RESID 44 (L): H 8.904 8.904 8.107 0.797 RESID 45 (F): N 115.417 115.417 120.635 -5.218 RESID 45 (F): HA 5.997 5.997 5.339 0.658 RESID 45 (F): CA 55.167 55.167 54.493 0.674 RESID 45 (F): CB 43.712 43.712 42.511 1.202 RESID 45 (F): H 7.680 7.680 7.614 0.066 RESID 46 (E): N 119.543 119.543 122.303 -2.760 RESID 46 (E): HA 5.140 5.140 4.679 0.461 RESID 46 (E): CA 54.955 54.955 54.758 0.197 RESID 46 (E): CB 33.072 33.072 30.815 2.257 RESID 46 (E): H 9.210 9.210 8.682 0.528 RESID 47 (L): N 127.871 127.871 128.292 -0.421 RESID 47 (L): HA 5.695 5.695 4.966 0.729 RESID 47 (L): CA 53.073 53.073 54.666 -1.593 RESID 47 (L): CB 47.358 47.358 42.158 5.200 RESID 47 (L): H 9.138 9.138 8.169 0.969 RESID 48 (T): N 121.524 121.524 123.519 -1.995 RESID 48 (T): HA 5.631 5.631 4.600 1.031 RESID 48 (T): CA 61.022 61.022 61.816 -0.794 RESID 48 (T): CB 71.321 71.321 70.503 0.818 RESID 48 (T): H 9.346 9.346 8.879 0.467 RESID 49 (N): N 121.340 121.340 124.641 -3.301 RESID 49 (N): HA 4.899 4.899 4.846 0.053 RESID 49 (N): CA 51.532 51.532 52.301 -0.769 RESID 49 (N): CB 39.518 39.518 37.795 1.723 RESID 49 (N): H 7.464 7.464 8.999 -1.535 RESID 50 (T): N 117.728 117.728 116.388 1.340 RESID 50 (T): HA 4.829 4.829 4.345 0.484 RESID 50 (T): CA 60.820 60.820 62.526 -1.706 RESID 50 (T): CB 67.094 67.094 68.916 -1.822 RESID 50 (T): H 8.412 8.412 8.101 0.311 RESID 51 (T): N 111.759 111.759 115.847 -4.088 RESID 51 (T): HA 4.811 4.811 4.272 0.539 RESID 51 (T): CA 61.545 61.545 62.443 -0.898 RESID 51 (T): CB 71.102 71.102 69.778 1.324 RESID 51 (T): H 7.893 7.893 7.573 0.320 RESID 52 (E): N 113.104 113.104 119.557 -6.453 RESID 52 (E): HA 4.293 4.293 4.533 -0.240 RESID 52 (E): CA 55.785 55.785 55.921 -0.136 RESID 52 (E): CB 30.000 30.000 29.640 0.360 RESID 52 (E): H 8.429 8.429 8.626 -0.197 RESID 53 (K): N 117.761 117.761 118.921 -1.160 RESID 53 (K): HA 4.734 4.734 4.595 0.139 RESID 53 (K): CA 54.257 54.257 55.636 -1.379 RESID 53 (K): CB 36.559 36.559 35.117 1.442 RESID 53 (K): H 8.082 8.082 7.750 0.332 RESID 54 (T): N 117.683 117.683 115.525 2.158 RESID 54 (T): HA 4.148 4.148 4.541 -0.393 RESID 54 (T): CA 64.263 64.263 61.184 3.079 RESID 54 (T): H 8.456 8.456 8.392 0.064 RESID 55 (Q): N 120.501 120.501 120.361 0.140 RESID 55 (Q): HA 4.706 4.706 4.209 0.497 RESID 55 (Q): CA 53.329 53.329 55.975 -2.646 RESID 55 (Q): CB 31.772 31.772 28.819 2.953 RESID 55 (Q): H 7.808 7.808 7.994 -0.186 RESID 56 (N): N 119.770 119.770 116.538 3.232 RESID 56 (N): HA 4.758 4.758 4.765 -0.007 RESID 56 (N): CA 54.054 54.054 54.646 -0.592 RESID 56 (N): CB 40.984 40.984 39.097 1.887 RESID 56 (N): H 8.867 8.867 8.389 0.478 RESID 57 (I): N 126.827 126.827 119.563 7.264 RESID 57 (I): HA 3.194 3.194 4.238 -1.044 RESID 57 (I): CA 67.562 67.562 63.918 3.644 RESID 57 (I): CB 37.098 37.098 39.076 -1.978 RESID 57 (I): H 8.527 8.527 8.333 0.194 RESID 58 (Q): N 118.287 118.287 121.041 -2.754 RESID 58 (Q): HA 3.723 3.723 4.274 -0.551 RESID 58 (Q): CA 60.514 60.514 59.215 1.299 RESID 58 (Q): CB 27.790 27.790 28.494 -0.704 RESID 58 (Q): H 7.916 7.916 8.004 -0.088 RESID 59 (L): N 115.970 115.970 118.923 -2.953 RESID 59 (L): HA 3.948 3.948 4.073 -0.125 RESID 59 (L): CA 57.705 57.705 57.083 0.622 RESID 59 (L): CB 41.181 41.181 41.131 0.050 RESID 59 (L): H 8.114 8.114 7.928 0.186 RESID 60 (M): N 118.876 118.876 117.520 1.356 RESID 60 (M): HA 3.433 3.433 4.221 -0.788 RESID 60 (M): CA 60.831 60.831 58.655 2.176 RESID 60 (M): CB 33.127 33.127 33.695 -0.568 RESID 60 (M): H 7.990 7.990 8.238 -0.248 RESID 61 (I): N 115.402 115.402 120.179 -4.777 RESID 61 (I): HA 3.458 3.458 3.806 -0.348 RESID 61 (I): CA 63.751 63.751 63.719 0.032 RESID 61 (I): CB 35.812 35.812 36.339 -0.527 RESID 61 (I): H 7.914 7.914 7.626 0.288 RESID 62 (Q): N 114.407 114.407 116.137 -1.730 RESID 62 (Q): HA 4.068 4.068 4.158 -0.090 RESID 62 (Q): CA 57.900 57.900 58.056 -0.155 RESID 62 (Q): CB 28.576 28.576 29.383 -0.807 RESID 62 (Q): H 7.890 7.890 7.998 -0.108 RESID 63 (S): N 112.761 112.761 113.869 -1.108 RESID 63 (S): HA 4.107 4.107 4.394 -0.287 RESID 63 (S): CA 61.235 61.235 59.972 1.263 RESID 63 (S): CB 63.320 63.320 63.869 -0.549 RESID 63 (S): H 7.570 7.570 7.811 -0.241 RESID 64 (F): N 117.901 117.901 121.768 -3.867 RESID 64 (F): HA 3.456 3.456 4.779 -1.323 RESID 64 (F): CA 63.826 63.826 59.082 4.744 RESID 64 (F): CB 40.647 40.647 39.698 0.949 RESID 64 (F): H 7.456 7.456 7.943 -0.487 RESID 65 (M): N 117.747 117.747 117.822 -0.075 RESID 65 (M): HA 4.975 4.975 4.730 0.245 RESID 65 (M): CA 54.753 54.753 55.110 -0.357 RESID 65 (M): CB 37.189 37.189 35.167 2.022 RESID 65 (M): H 8.172 8.172 7.653 0.519 RESID 66 (E): N 124.224 124.224 124.792 -0.568 RESID 66 (E): HA 4.351 4.351 4.650 -0.299 RESID 66 (E): CA 54.433 54.433 54.822 -0.389 RESID 66 (E): CB 33.294 33.294 32.778 0.516 RESID 66 (E): H 8.564 8.564 8.009 0.555 RESID 67 (V): N 126.029 126.029 125.508 0.521 RESID 67 (V): HA 4.434 4.434 4.223 0.210 RESID 67 (V): CA 60.792 60.792 61.264 -0.472 RESID 67 (V): CB 33.862 33.862 33.665 0.197 RESID 67 (V): H 7.974 7.974 8.529 -0.555 RESID 68 (S): N 118.914 118.914 120.863 -1.949 RESID 68 (S): HA 5.135 5.135 5.110 0.025 RESID 68 (S): CA 57.455 57.455 57.178 0.277 RESID 68 (S): CB 67.691 67.691 66.049 1.642 RESID 68 (S): H 8.899 8.899 8.446 0.453 RESID 69 (Q): N 113.036 113.036 120.954 -7.918 RESID 69 (Q): HA 4.610 4.610 4.543 0.067 RESID 69 (Q): CA 56.376 56.376 54.256 2.120 RESID 69 (Q): CB 35.685 35.685 33.764 1.921 RESID 69 (Q): H 8.287 8.287 8.362 -0.075 RESID 70 (T): N 115.321 115.321 116.760 -1.439 RESID 70 (T): HA 4.510 4.510 4.400 0.110 RESID 70 (T): CA 62.228 62.228 62.658 -0.430 RESID 70 (T): CB 69.190 69.190 69.359 -0.169 RESID 70 (T): H 8.393 8.393 8.373 0.020 RESID 71 (V): N 124.536 124.536 124.174 0.362 RESID 71 (V): HA 3.983 3.983 4.149 -0.166 RESID 71 (V): CA 61.379 61.379 62.372 -0.993 RESID 71 (V): CB 34.505 34.505 33.320 1.185 RESID 71 (V): H 8.716 8.716 8.244 0.472 RESID 72 (H): HA 4.253 4.253 4.329 -0.076 RESID 72 (H): CA 55.959 55.959 57.484 -1.525 RESID 72 (H): CB 27.537 27.537 28.246 -0.709 RESID 73 (G): N 101.723 101.723 104.395 -2.672 RESID 73 (G): CA 45.529 45.529 45.017 0.511 RESID 73 (G): H 8.407 8.407 8.263 0.144 RESID 74 (K): N 119.652 119.652 119.690 -0.038 RESID 74 (K): HA 4.506 4.506 4.489 0.017 RESID 74 (K): CA 54.335 54.335 55.135 -0.800 RESID 74 (K): CB 35.167 35.167 36.566 -1.399 RESID 74 (K): H 7.594 7.594 7.871 -0.277 RESID 75 (A): N 126.103 126.103 127.147 -1.044 RESID 75 (A): HA 4.163 4.163 4.856 -0.693 RESID 75 (A): CA 52.616 52.616 52.119 0.497 RESID 75 (A): CB 19.103 19.103 19.433 -0.331 RESID 75 (A): H 8.461 8.461 8.569 -0.108 RESID 76 (Q): N 122.907 122.907 123.403 -0.496 RESID 76 (Q): HA 4.424 4.424 4.582 -0.158 RESID 76 (Q): CA 54.344 54.344 53.520 0.824 RESID 76 (Q): CB 31.224 31.224 32.206 -0.982 RESID 76 (Q): H 8.755 8.755 8.973 -0.218 RESID 77 (N): N 123.222 123.222 120.081 3.141 RESID 77 (N): HA 4.631 4.631 4.894 -0.263 RESID 77 (N): CA 53.665 53.665 53.428 0.237 RESID 77 (N): CB 37.800 37.800 39.064 -1.264 RESID 77 (N): H 8.604 8.604 8.643 -0.039 RESID 78 (L): N 120.379 120.379 126.128 -5.749 RESID 78 (L): HA 4.462 4.462 4.377 0.085 RESID 78 (L): CA 54.399 54.399 55.517 -1.118 RESID 78 (L): CB 40.109 40.109 42.061 -1.952 RESID 78 (L): H 8.385 8.385 8.239 0.146 RESID 79 (Q): N 119.736 119.736 121.101 -1.365 RESID 79 (Q): HA 4.351 4.351 4.626 -0.275 RESID 79 (Q): CA 54.189 54.189 53.494 0.695 RESID 79 (Q): CB 30.978 30.978 30.930 0.048 RESID 79 (Q): H 9.012 9.012 8.223 0.789 RESID 80 (Y): N 121.366 121.366 122.073 -0.707 RESID 80 (Y): HA 4.407 4.407 4.427 -0.020 RESID 80 (Y): CA 57.706 57.706 59.438 -1.732 RESID 80 (Y): CB 39.071 39.071 38.671 0.400 RESID 80 (Y): H 8.108 8.108 8.572 -0.464 RESID 81 (A): N 130.881 130.881 131.074 -0.193 RESID 81 (A): HA 4.293 4.293 4.254 0.039 RESID 81 (A): CA 50.563 50.563 51.306 -0.743 RESID 81 (A): CB 20.178 20.178 19.192 0.986 RESID 81 (A): H 7.087 7.087 7.290 -0.203 RESID 82 (V): N 121.155 121.155 124.458 -3.303 RESID 82 (V): HA 3.621 3.621 4.092 -0.471 RESID 82 (V): CA 63.290 63.290 63.334 -0.043 RESID 82 (V): CB 31.566 31.566 32.845 -1.279 RESID 82 (V): H 8.741 8.741 8.569 0.172 RESID 83 (L): N 126.312 126.312 124.312 2.000 RESID 83 (L): HA 4.675 4.675 4.755 -0.080 RESID 83 (L): CA 53.754 53.754 54.318 -0.564 RESID 83 (L): CB 45.358 45.358 43.713 1.645 RESID 83 (L): H 8.186 8.186 8.202 -0.016 RESID 84 (T): N 111.971 111.971 113.084 -1.113 RESID 84 (T): HA 4.271 4.271 4.300 -0.029 RESID 84 (T): CA 61.429 61.429 62.949 -1.520 RESID 84 (T): CB 69.548 69.548 69.482 0.066 RESID 84 (T): H 8.562 8.562 8.499 0.063 RESID 85 (D): N 120.660 120.660 121.187 -0.527 RESID 85 (D): HA 4.423 4.423 4.871 -0.448 RESID 85 (D): CA 53.912 53.912 54.105 -0.193 RESID 85 (D): CB 41.526 41.526 42.620 -1.094 RESID 85 (D): H 8.230 8.230 8.044 0.186 RESID 86 (S): N 111.879 111.879 118.040 -6.161 RESID 86 (S): HA 4.760 4.760 4.965 -0.205 RESID 86 (S): CA 55.841 55.841 56.013 -0.172 RESID 86 (S): CB 65.439 65.439 66.359 -0.920 RESID 86 (S): H 8.491 8.491 8.400 0.091 RESID 87 (P): HA 4.264 4.264 4.397 -0.133 RESID 87 (P): CA 63.136 63.136 63.913 -0.777 RESID 87 (P): CB 31.420 31.420 32.059 -0.639 RESID 88 (F): N 114.380 114.380 117.932 -3.552 RESID 88 (F): HA 4.850 4.850 4.532 0.318 RESID 88 (F): CA 55.237 55.237 56.584 -1.347 RESID 88 (F): CB 38.836 38.836 37.613 1.223 RESID 88 (F): H 7.530 7.530 8.211 -0.681 RESID 89 (Q): N 120.034 120.034 119.758 0.276 RESID 89 (Q): HA 3.508 3.508 4.246 -0.738 RESID 89 (Q): CA 59.421 59.421 57.726 1.695 RESID 89 (Q): CB 29.214 29.214 28.919 0.294 RESID 89 (Q): H 7.159 7.159 7.549 -0.390 RESID 90 (D): N 113.912 113.912 119.596 -5.684 RESID 90 (D): HA 4.191 4.191 4.451 -0.260 RESID 90 (D): CA 56.751 56.751 57.090 -0.339 RESID 90 (D): CB 39.127 39.127 40.756 -1.629 RESID 90 (D): H 8.613 8.613 8.070 0.543 RESID 91 (K): N 117.511 117.511 119.736 -2.225 RESID 91 (K): HA 4.037 4.037 4.046 -0.009 RESID 91 (K): CA 58.560 58.560 59.154 -0.593 RESID 91 (K): CB 34.402 34.402 31.842 2.560 RESID 91 (K): H 7.255 7.255 8.483 -1.228 RESID 92 (L): N 120.101 120.101 119.894 0.207 RESID 92 (L): HA 4.192 4.192 4.113 0.079 RESID 92 (L): CA 57.164 57.164 57.454 -0.290 RESID 92 (L): CB 42.008 42.008 41.619 0.389 RESID 92 (L): H 8.073 8.073 7.745 0.328 RESID 93 (D): N 119.083 119.083 118.575 0.508 RESID 93 (D): HA 4.303 4.303 4.549 -0.246 RESID 93 (D): CA 56.796 56.796 55.332 1.464 RESID 93 (D): CB 40.124 40.124 40.624 -0.500 RESID 93 (D): H 8.623 8.623 8.104 0.519 RESID 94 (R): N 114.229 114.229 117.904 -3.675 RESID 94 (R): HA 4.255 4.255 4.482 -0.227 RESID 94 (R): CA 56.670 56.670 54.911 1.759 RESID 94 (R): CB 29.763 29.763 29.239 0.524 RESID 94 (R): H 7.090 7.090 8.090 -1.000 RESID 95 (L): N 114.999 114.999 116.451 -1.452 RESID 95 (L): HA 3.867 3.867 4.589 -0.722 RESID 95 (L): CA 57.695 57.695 55.251 2.444 RESID 95 (L): CB 41.667 41.667 42.773 -1.107 RESID 95 (L): H 7.586 7.586 7.274 0.312 RESID 96 (A): N 114.369 114.369 118.343 -3.974 RESID 96 (A): HA 4.337 4.337 4.435 -0.098 RESID 96 (A): CA 51.941 51.941 51.437 0.504 RESID 96 (A): CB 19.587 19.587 18.692 0.895 RESID 96 (A): H 6.963 6.963 8.114 -1.151 RESID 97 (D): N 118.557 118.557 118.068 0.489 RESID 97 (D): HA 4.720 4.720 4.719 0.001 RESID 97 (D): CA 53.723 53.723 52.688 1.035 RESID 97 (D): CB 42.898 42.898 43.710 -0.812 RESID 97 (D): H 7.640 7.640 7.643 -0.003 RESID 98 (E): N 115.138 115.138 117.383 -2.245 RESID 98 (E): HA 4.932 4.932 5.002 -0.070 RESID 98 (E): CA 54.499 54.499 56.531 -2.031 RESID 98 (E): CB 31.990 31.990 30.978 1.012 RESID 98 (E): H 8.202 8.202 8.327 -0.125 RESID 99 (I): N 117.154 117.154 119.146 -1.992 RESID 99 (I): HA 4.581 4.581 4.385 0.196 RESID 99 (I): CA 58.233 58.233 59.212 -0.980 RESID 99 (I): CB 41.741 41.741 39.525 2.216 RESID 99 (I): H 9.169 9.169 7.971 1.198 RESID 100 (N): N 128.798 128.798 118.255 10.543 RESID 100 (N): HA 4.769 4.769 5.124 -0.355 RESID 100 (N): CA 52.778 52.778 50.868 1.910 RESID 100 (N): CB 37.750 37.750 39.419 -1.669 RESID 100 (N): H 9.529 9.529 8.557 0.972 RESID 101 (P): HA 3.880 3.880 4.912 -1.032 RESID 101 (P): CA 64.788 64.788 63.205 1.583 RESID 101 (P): CB 31.572 31.572 30.791 0.781 RESID 102 (G): N 113.286 113.286 114.739 -1.453 RESID 102 (G): CA 45.541 45.541 44.831 0.710 RESID 102 (G): H 9.296 9.296 8.346 0.950 RESID 103 (E): N 121.918 121.918 119.940 1.978 RESID 103 (E): HA 4.334 4.334 4.652 -0.318 RESID 103 (E): CA 56.048 56.048 54.614 1.434 RESID 103 (E): CB 32.046 32.046 32.248 -0.202 RESID 103 (E): H 7.990 7.990 7.882 0.108 RESID 104 (T): N 117.994 117.994 118.584 -0.590 RESID 104 (T): HA 5.633 5.633 4.596 1.037 RESID 104 (T): CA 61.439 61.439 61.466 -0.027 RESID 104 (T): CB 70.799 70.799 67.888 2.911 RESID 104 (T): H 8.274 8.274 8.519 -0.245 RESID 105 (I): N 121.147 121.147 121.859 -0.712 RESID 105 (I): HA 4.661 4.661 4.611 0.050 RESID 105 (I): CA 57.957 57.957 58.757 -0.800 RESID 105 (I): CB 43.159 43.159 41.186 1.973 RESID 105 (I): H 9.287 9.287 7.743 1.544 RESID 106 (Q): N 120.172 120.172 118.835 1.337 RESID 106 (Q): HA 5.051 5.051 4.736 0.315 RESID 106 (Q): CA 54.356 54.356 54.281 0.075 RESID 106 (Q): CB 29.428 29.428 31.938 -2.510 RESID 106 (Q): H 8.187 8.187 8.134 0.053 RESID 107 (G): N 107.295 107.295 105.111 2.184 RESID 107 (G): CA 43.450 43.450 45.640 -2.190 RESID 107 (G): H 7.603 7.603 7.855 -0.252 RESID 108 (A): N 118.777 118.777 120.350 -1.573 RESID 108 (A): HA 5.381 5.381 4.430 0.951 RESID 108 (A): CA 50.255 50.255 50.138 0.117 RESID 108 (A): CB 23.229 23.229 21.719 1.510 RESID 108 (A): H 7.070 7.070 7.928 -0.858 RESID 109 (Y): N 119.503 119.503 118.535 0.968 RESID 109 (Y): HA 4.974 4.974 4.764 0.210 RESID 109 (Y): CA 53.835 53.835 56.411 -2.576 RESID 109 (Y): CB 43.864 43.864 40.596 3.268 RESID 109 (Y): H 8.826 8.826 8.293 0.533 RESID 110 (P): HA 4.698 4.698 4.559 0.139 RESID 110 (P): CA 59.900 59.900 62.593 -2.693 RESID 110 (P): CB 32.590 32.590 32.575 0.015 RESID 111 (Y): N 121.125 121.125 120.739 0.386 RESID 111 (Y): HA 4.635 4.635 5.166 -0.531 RESID 111 (Y): CA 56.766 56.766 56.193 0.573 RESID 111 (Y): CB 41.651 41.651 42.107 -0.456 RESID 111 (Y): H 8.549 8.549 7.818 0.731 RESID 112 (E): N 120.209 120.209 120.590 -0.381 RESID 112 (E): HA 4.053 4.053 4.325 -0.272 RESID 112 (E): CA 55.527 55.527 57.441 -1.914 RESID 112 (E): CB 30.690 30.690 30.104 0.586 RESID 112 (E): H 8.684 8.684 8.696 -0.012 RESID 113 (F): N 120.239 120.239 125.124 -4.885 RESID 113 (F): HA 4.184 4.184 4.676 -0.492 RESID 113 (F): CA 61.112 61.112 57.664 3.448 RESID 113 (F): CB 39.856 39.856 39.795 0.061 RESID 113 (F): H 7.304 7.304 8.694 -1.390 RESID 114 (I): N 118.751 118.751 119.464 -0.713 RESID 114 (I): HA 4.056 4.056 3.752 0.304 RESID 114 (I): CA 64.556 64.556 64.110 0.446 RESID 114 (I): CB 37.905 37.905 37.595 0.310 RESID 114 (I): H 8.087 8.087 8.060 0.027 RESID 115 (N): N 114.845 114.845 115.991 -1.146 RESID 115 (N): HA 4.717 4.717 4.784 -0.067 RESID 115 (N): CA 52.000 52.000 52.512 -0.512 RESID 115 (N): CB 40.457 40.457 38.120 2.337 RESID 115 (N): H 8.469 8.469 7.706 0.763 RESID 116 (E): N 125.239 125.239 120.102 5.137 RESID 116 (E): HA 2.482 2.482 3.035 -0.553 RESID 116 (E): CA 57.294 57.294 59.291 -1.997 RESID 116 (E): CB 29.030 29.030 28.567 0.463 RESID 116 (E): H 9.265 9.265 7.945 1.320 RESID 117 (N): N 115.333 115.333 115.172 0.161 RESID 117 (N): HA 4.607 4.607 4.420 0.187 RESID 117 (N): CA 53.084 53.084 53.979 -0.895 RESID 117 (N): CB 39.189 39.189 38.344 0.845 RESID 117 (N): H 8.177 8.177 8.223 -0.046 RESID 118 (K): N 118.115 118.115 120.182 -2.067 RESID 118 (K): HA 4.720 4.720 4.510 0.210 RESID 118 (K): CA 52.858 52.858 52.991 -0.133 RESID 118 (K): CB 34.130 34.130 32.073 2.057 RESID 118 (K): H 7.131 7.131 7.689 -0.558 RESID 119 (P): HA 4.374 4.374 4.230 0.144 RESID 119 (P): CA 62.414 62.414 62.332 0.082 RESID 119 (P): CB 33.189 33.189 32.358 0.831 RESID 120 (V): N 121.881 121.881 122.471 -0.590 RESID 120 (V): HA 4.128 4.128 3.765 0.363 RESID 120 (V): CA 61.730 61.730 60.611 1.119 RESID 120 (V): CB 33.590 33.590 31.184 2.405 RESID 120 (V): H 8.969 8.969 7.942 1.026 RESID 121 (H): N 124.718 124.718 126.851 -2.133 RESID 121 (H): HA 4.813 4.813 4.177 0.636 RESID 121 (H): CA 55.260 55.260 54.621 0.639 RESID 121 (H): CB 30.080 30.080 28.267 1.813 RESID 121 (H): H 8.936 8.936 7.845 1.091 RESID 122 (F): N 124.491 124.491 124.762 -0.271 RESID 122 (F): HA 4.387 4.387 4.255 0.132 RESID 122 (F): CA 56.676 56.676 58.022 -1.346 RESID 122 (F): CB 41.204 41.204 38.078 3.126 RESID 122 (F): H 8.926 8.926 7.984 0.942 RESID 123 (K): N 120.406 120.406 121.596 -1.190 RESID 123 (K): HA 4.491 4.491 4.473 0.018 RESID 123 (K): CA 54.386 54.386 54.442 -0.056 RESID 123 (K): CB 35.798 35.798 37.124 -1.326 RESID 123 (K): H 8.355 8.355 7.578 0.777 RESID 124 (F): N 120.066 120.066 116.681 3.385 RESID 124 (F): HA 5.526 5.526 4.839 0.687 RESID 124 (F): CA 56.522 56.522 57.129 -0.607 RESID 124 (F): CB 41.736 41.736 42.987 -1.251 RESID 124 (F): H 8.202 8.202 7.919 0.283 RESID 125 (R): N 120.944 120.944 120.977 -0.033 RESID 125 (R): HA 4.653 4.653 4.893 -0.240 RESID 125 (R): CA 55.400 55.400 54.297 1.103 RESID 125 (R): CB 33.254 33.254 33.001 0.253 RESID 125 (R): H 8.873 8.873 8.784 0.089 RESID 126 (D): N 110.695 110.695 122.711 -12.016 RESID 126 (D): HA 4.677 4.677 4.644 0.033 RESID 126 (D): H 8.204 8.204 8.628 -0.424 RESID 127 (R): HA 4.349 4.349 4.270 0.079 RESID 127 (R): CA 54.368 54.368 55.429 -1.061 RESID 127 (R): CB 31.812 31.812 30.196 1.616 RESID 130 (S): N 111.054 111.054 114.132 -3.078 RESID 130 (S): HA 4.112 4.112 4.827 -0.715 RESID 130 (S): CA 58.364 58.364 57.709 0.655 RESID 130 (S): CB 63.493 63.493 64.092 -0.599 RESID 130 (S): H 7.687 7.687 7.722 -0.035 RESID 131 (L): HA 4.352 4.352 4.668 -0.316 RESID 131 (L): CA 54.468 54.468 55.372 -0.904 RESID 131 (L): CB 41.982 41.982 42.801 -0.819 RESID 132 (D): N 119.611 119.611 119.916 -0.305 RESID 132 (D): HA 4.545 4.545 4.781 -0.236 RESID 132 (D): CA 54.078 54.078 52.682 1.396 RESID 132 (D): CB 42.334 42.334 43.123 -0.789 RESID 132 (D): H 8.098 8.098 7.606 0.492 RESID 133 (E): HA 4.373 4.373 4.331 0.042 RESID 133 (E): CA 54.400 54.400 55.474 -1.074 RESID 133 (E): CB 29.351 29.351 28.873 0.478 RESID 134 (P): HA 4.324 4.324 4.425 -0.101 RESID 134 (P): CA 63.209 63.209 62.551 0.658 RESID 134 (P): CB 32.108 32.108 32.870 -0.762 RESID 135 (I): N 118.841 118.841 118.886 -0.045 RESID 135 (I): HA 3.940 3.940 4.138 -0.198 RESID 135 (I): CA 61.885 61.885 61.358 0.527 RESID 135 (I): CB 39.231 39.231 39.478 -0.247 RESID 135 (I): H 8.616 8.616 7.768 0.848 RESID 136 (A): N 116.964 116.964 119.406 -2.442 RESID 136 (A): HA 4.489 4.489 4.738 -0.249 RESID 136 (A): CA 51.399 51.399 51.737 -0.338 RESID 136 (A): CB 23.733 23.733 21.409 2.324 RESID 136 (A): H 7.498 7.498 7.442 0.056 RESID 137 (S): N 111.352 111.352 113.914 -2.562 RESID 137 (S): HA 5.311 5.311 5.056 0.255 RESID 137 (S): CA 57.052 57.052 57.941 -0.889 RESID 137 (S): CB 66.300 66.300 65.470 0.830 RESID 137 (S): H 8.301 8.301 8.551 -0.250 RESID 138 (E): N 120.270 120.270 123.107 -2.837 RESID 138 (E): HA 4.471 4.471 4.452 0.019 RESID 138 (E): CA 56.529 56.529 56.678 -0.149 RESID 138 (E): CB 34.325 34.325 33.045 1.280 RESID 138 (E): H 9.008 9.008 8.514 0.494 RESID 139 (E): N 124.822 124.822 124.190 0.632 RESID 139 (E): HA 5.147 5.147 4.665 0.482 RESID 139 (E): CA 54.777 54.777 56.117 -1.340 RESID 139 (E): CB 30.980 30.980 31.087 -0.107 RESID 139 (E): H 8.647 8.647 8.682 -0.035 RESID 140 (I): N 124.822 124.822 121.961 2.861 RESID 140 (I): HA 4.233 4.233 4.415 -0.182 RESID 140 (I): CA 61.156 61.156 60.205 0.952 RESID 140 (I): CB 41.994 41.994 42.792 -0.798 RESID 140 (I): H 9.209 9.209 7.958 1.251 RESID 141 (T): N 124.142 124.142 121.960 2.182 RESID 141 (T): HA 4.241 4.241 4.584 -0.343 RESID 141 (T): CA 62.843 62.843 61.763 1.081 RESID 141 (T): CB 68.621 68.621 68.546 0.075 RESID 141 (T): H 8.659 8.659 8.366 0.293 RESID 142 (I): N 129.932 129.932 128.237 1.695 RESID 142 (I): HA 3.894 3.894 4.324 -0.430 RESID 142 (I): CA 61.555 61.555 61.329 0.226 RESID 142 (I): CB 37.917 37.917 38.361 -0.444 RESID 142 (I): H 8.761 8.761 8.418 0.343 N HA C CA CB H RESID 3 (E): -2.411 -0.326 ----- 0.521 -1.500 0.139 RESID 4 (V): 2.317 -0.160 ----- 0.052 0.391 -0.223 RESID 5 (L): 3.873 -0.229 ----- 1.060 -0.096 -0.149 RESID 6 (A): -0.151 0.271 ----- -0.371 1.274 -0.372 RESID 7 (T): 2.707 0.266 ----- -1.094 1.733 -0.074 RESID 8 (S): -3.676 -0.002 ----- -1.306 1.503 -0.558 RESID 9 (I): -2.511 -0.330 ----- 0.067 -0.251 0.074 RESID 10 (G): 0.790 ----- ----- 0.984 ----- -0.009 RESID 11 (T): -1.567 -0.193 ----- -1.685 1.052 0.724 RESID 12 (Y): -2.848 -0.136 ----- -0.310 1.915 -0.270 RESID 13 (E): -1.914 -0.060 ----- -0.812 0.373 -0.903 RESID 14 (N): 6.367 -0.260 ----- 0.253 -0.049 0.395 RESID 15 (R): -4.324 -0.216 ----- -0.132 -0.493 0.079 RESID 16 (T): 0.522 0.183 ----- 0.298 -0.972 -0.547 RESID 17 (L): 2.314 -0.348 ----- -0.019 0.989 1.049 RESID 18 (L): 0.811 0.543 ----- -0.453 1.467 0.688 RESID 19 (V): -1.375 -0.009 ----- -0.409 -0.412 0.765 RESID 20 (P): ----- -0.411 ----- 1.609 -0.275 ----- RESID 21 (D): ----- -0.605 ----- 1.334 0.262 ----- RESID 22 (G): -0.266 ----- ----- 1.966 ----- -0.219 RESID 23 (R): -3.692 0.705 ----- -2.824 1.211 -0.002 RESID 24 (L): 4.069 0.325 ----- -0.699 0.224 0.795 RESID 25 (A): 6.473 0.514 ----- -1.837 1.647 0.723 RESID 26 (L): -3.558 0.282 ----- -1.288 -0.466 0.758 RESID 27 (T): -0.455 -0.259 ----- 0.379 -1.246 0.683 RESID 28 (A): -3.804 -0.097 ----- 0.343 2.710 0.204 RESID 29 (L): -5.862 1.401 ----- -1.389 1.691 0.003 RESID 30 (H): -3.431 0.254 ----- -0.332 1.483 0.437 RESID 31 (K): 2.800 0.229 ----- 2.142 0.755 0.912 RESID 32 (G): 0.420 ----- ----- 2.364 ----- 0.359 RESID 33 (K): 0.481 0.502 ----- -0.485 1.654 -0.521 RESID 34 (D): 3.570 -0.191 ----- -0.028 -1.465 1.088 RESID 35 (Y): 0.194 0.050 ----- -0.060 -0.031 1.093 RESID 36 (Q): -0.154 -0.204 ----- -0.821 0.796 0.327 RESID 37 (G): -0.554 ----- ----- -0.453 ----- -0.104 RESID 38 (K): 4.597 -0.065 ----- -2.510 0.758 0.781 RESID 39 (P): ----- 0.062 ----- 0.436 2.462 ----- RESID 40 (M): -3.374 0.307 ----- -1.780 -6.441 0.593 RESID 41 (F): -9.040 1.028 ----- -0.102 0.229 1.073 RESID 42 (Y): -6.954 0.550 ----- 0.237 -0.009 1.418 RESID 43 (V): -3.266 0.579 ----- 1.453 2.264 0.377 RESID 44 (L): 0.190 0.675 ----- -0.110 1.191 0.797 RESID 45 (F): -5.218 0.658 ----- 0.674 1.202 0.066 RESID 46 (E): -2.760 0.461 ----- 0.197 2.257 0.528 RESID 47 (L): -0.421 0.729 ----- -1.593 5.200 0.969 RESID 48 (T): -1.995 1.031 ----- -0.794 0.818 0.467 RESID 49 (N): -3.301 0.053 ----- -0.769 1.723 -1.535 RESID 50 (T): 1.340 0.484 ----- -1.706 -1.822 0.311 RESID 51 (T): -4.088 0.539 ----- -0.898 1.324 0.320 RESID 52 (E): -6.453 -0.240 ----- -0.136 0.360 -0.197 RESID 53 (K): -1.160 0.139 ----- -1.379 1.442 0.332 RESID 54 (T): 2.158 -0.393 ----- 3.079 ----- 0.064 RESID 55 (Q): 0.140 0.497 ----- -2.646 2.953 -0.186 RESID 56 (N): 3.232 -0.007 ----- -0.592 1.887 0.478 RESID 57 (I): 7.264 -1.044 ----- 3.644 -1.978 0.194 RESID 58 (Q): -2.754 -0.551 ----- 1.299 -0.704 -0.088 RESID 59 (L): -2.953 -0.125 ----- 0.622 0.050 0.186 RESID 60 (M): 1.356 -0.788 ----- 2.176 -0.568 -0.248 RESID 61 (I): -4.777 -0.348 ----- 0.032 -0.527 0.288 RESID 62 (Q): -1.730 -0.090 ----- -0.155 -0.807 -0.108 RESID 63 (S): -1.108 -0.287 ----- 1.263 -0.549 -0.241 RESID 64 (F): -3.867 -1.323 ----- 4.744 0.949 -0.487 RESID 65 (M): -0.075 0.245 ----- -0.357 2.022 0.519 RESID 66 (E): -0.568 -0.299 ----- -0.389 0.516 0.555 RESID 67 (V): 0.521 0.210 ----- -0.472 0.197 -0.555 RESID 68 (S): -1.949 0.025 ----- 0.277 1.642 0.453 RESID 69 (Q): -7.918 0.067 ----- 2.120 1.921 -0.075 RESID 70 (T): -1.439 0.110 ----- -0.430 -0.169 0.020 RESID 71 (V): 0.362 -0.166 ----- -0.993 1.185 0.472 RESID 72 (H): ----- -0.076 ----- -1.525 -0.709 ----- RESID 73 (G): -2.672 ----- ----- 0.511 ----- 0.144 RESID 74 (K): -0.038 0.017 ----- -0.800 -1.399 -0.277 RESID 75 (A): -1.044 -0.693 ----- 0.497 -0.331 -0.108 RESID 76 (Q): -0.496 -0.158 ----- 0.824 -0.982 -0.218 RESID 77 (N): 3.141 -0.263 ----- 0.237 -1.264 -0.039 RESID 78 (L): -5.749 0.085 ----- -1.118 -1.952 0.146 RESID 79 (Q): -1.365 -0.275 ----- 0.695 0.048 0.789 RESID 80 (Y): -0.707 -0.020 ----- -1.732 0.400 -0.464 RESID 81 (A): -0.193 0.039 ----- -0.743 0.986 -0.203 RESID 82 (V): -3.303 -0.471 ----- -0.043 -1.279 0.172 RESID 83 (L): 2.000 -0.080 ----- -0.564 1.645 -0.016 RESID 84 (T): -1.113 -0.029 ----- -1.520 0.066 0.063 RESID 85 (D): -0.527 -0.448 ----- -0.193 -1.094 0.186 RESID 86 (S): -6.161 -0.205 ----- -0.172 -0.920 0.091 RESID 87 (P): ----- -0.133 ----- -0.777 -0.639 ----- RESID 88 (F): -3.552 0.318 ----- -1.347 1.223 -0.681 RESID 89 (Q): 0.276 -0.738 ----- 1.695 0.294 -0.390 RESID 90 (D): -5.684 -0.260 ----- -0.339 -1.629 0.543 RESID 91 (K): -2.225 -0.009 ----- -0.593 2.560 -1.228 RESID 92 (L): 0.207 0.079 ----- -0.290 0.389 0.328 RESID 93 (D): 0.508 -0.246 ----- 1.464 -0.500 0.519 RESID 94 (R): -3.675 -0.227 ----- 1.759 0.524 -1.000 RESID 95 (L): -1.452 -0.722 ----- 2.444 -1.107 0.312 RESID 96 (A): -3.974 -0.098 ----- 0.504 0.895 -1.151 RESID 97 (D): 0.489 0.001 ----- 1.035 -0.812 -0.003 RESID 98 (E): -2.245 -0.070 ----- -2.031 1.012 -0.125 RESID 99 (I): -1.992 0.196 ----- -0.980 2.216 1.198 RESID 100 (N): 10.543 -0.355 ----- 1.910 -1.669 0.972 RESID 101 (P): ----- -1.032 ----- 1.583 0.781 ----- RESID 102 (G): -1.453 ----- ----- 0.710 ----- 0.950 RESID 103 (E): 1.978 -0.318 ----- 1.434 -0.202 0.108 RESID 104 (T): -0.590 1.037 ----- -0.027 2.911 -0.245 RESID 105 (I): -0.712 0.050 ----- -0.800 1.973 1.544 RESID 106 (Q): 1.337 0.315 ----- 0.075 -2.510 0.053 RESID 107 (G): 2.184 ----- ----- -2.190 ----- -0.252 RESID 108 (A): -1.573 0.951 ----- 0.117 1.510 -0.858 RESID 109 (Y): 0.968 0.210 ----- -2.576 3.268 0.533 RESID 110 (P): ----- 0.139 ----- -2.693 0.015 ----- RESID 111 (Y): 0.386 -0.531 ----- 0.573 -0.456 0.731 RESID 112 (E): -0.381 -0.272 ----- -1.914 0.586 -0.012 RESID 113 (F): -4.885 -0.492 ----- 3.448 0.061 -1.390 RESID 114 (I): -0.713 0.304 ----- 0.446 0.310 0.027 RESID 115 (N): -1.146 -0.067 ----- -0.512 2.337 0.763 RESID 116 (E): 5.137 -0.553 ----- -1.997 0.463 1.320 RESID 117 (N): 0.161 0.187 ----- -0.895 0.845 -0.046 RESID 118 (K): -2.067 0.210 ----- -0.133 2.057 -0.558 RESID 119 (P): ----- 0.144 ----- 0.082 0.831 ----- RESID 120 (V): -0.590 0.363 ----- 1.119 2.405 1.026 RESID 121 (H): -2.133 0.636 ----- 0.639 1.813 1.091 RESID 122 (F): -0.271 0.132 ----- -1.346 3.126 0.942 RESID 123 (K): -1.190 0.018 ----- -0.056 -1.326 0.777 RESID 124 (F): 3.385 0.687 ----- -0.607 -1.251 0.283 RESID 125 (R): -0.033 -0.240 ----- 1.103 0.253 0.089 RESID 126 (D): -12.016 0.033 ----- ----- ----- -0.424 RESID 127 (R): ----- 0.079 ----- -1.061 1.616 ----- RESID 130 (S): -3.078 -0.715 ----- 0.655 -0.599 -0.035 RESID 131 (L): ----- -0.316 ----- -0.904 -0.819 ----- RESID 132 (D): -0.305 -0.236 ----- 1.396 -0.789 0.492 RESID 133 (E): ----- 0.042 ----- -1.074 0.478 ----- RESID 134 (P): ----- -0.101 ----- 0.658 -0.762 ----- RESID 135 (I): -0.045 -0.198 ----- 0.527 -0.247 0.848 RESID 136 (A): -2.442 -0.249 ----- -0.338 2.324 0.056 RESID 137 (S): -2.562 0.255 ----- -0.889 0.830 -0.250 RESID 138 (E): -2.837 0.019 ----- -0.149 1.280 0.494 RESID 139 (E): 0.632 0.482 ----- -1.340 -0.107 -0.035 RESID 140 (I): 2.861 -0.182 ----- 0.952 -0.798 1.251 RESID 141 (T): 2.182 -0.343 ----- 1.081 0.075 0.293 RESID 142 (I): 1.695 -0.430 ----- 0.226 -0.444 0.343 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 126 Average Difference: 0.873 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 132 Average Difference: 0.008 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 138 Average Difference: 0.035 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 1.504 ppm Count: 130 Average Difference: -0.418 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 126 Average Difference: -0.193 +/- 0.584 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.842 -0.347 RESID 2 (D): CA 54.610 54.610 54.522 0.088 RESID 2 (D): CB 41.142 41.142 40.544 0.598 RESID 3 (E): N 120.353 120.353 121.085 -0.732 RESID 3 (E): HA 4.120 4.120 4.585 -0.465 RESID 3 (E): CA 56.797 56.797 55.514 1.283 RESID 3 (E): CB 30.364 30.364 29.973 0.392 RESID 3 (E): H 8.438 8.438 8.372 0.066 RESID 4 (V): N 120.733 120.733 120.762 -0.029 RESID 4 (V): HA 3.930 3.930 3.968 -0.038 RESID 4 (V): CA 62.266 62.266 62.595 -0.329 RESID 4 (V): CB 32.737 32.737 32.194 0.543 RESID 4 (V): H 8.157 8.157 8.330 -0.173 RESID 5 (L): N 125.359 125.359 121.562 3.797 RESID 5 (L): HA 4.253 4.253 4.615 -0.362 RESID 5 (L): CA 54.692 54.692 54.170 0.521 RESID 5 (L): CB 42.510 42.510 43.265 -0.755 RESID 5 (L): H 8.214 8.214 8.301 -0.087 RESID 6 (A): N 124.193 124.193 126.403 -2.210 RESID 6 (A): HA 4.239 4.239 3.892 0.347 RESID 6 (A): CA 52.477 52.477 53.211 -0.734 RESID 6 (A): CB 19.385 19.385 17.962 1.423 RESID 6 (A): H 8.256 8.256 9.017 -0.761 RESID 7 (T): N 111.422 111.422 108.443 2.979 RESID 7 (T): HA 4.218 4.218 3.949 0.269 RESID 7 (T): CA 61.477 61.477 62.758 -1.281 RESID 7 (T): CB 69.698 69.698 67.201 2.497 RESID 7 (T): H 7.925 7.925 8.152 -0.227 RESID 8 (S): N 116.615 116.615 112.585 4.030 RESID 8 (S): HA 4.415 4.415 4.054 0.361 RESID 8 (S): CA 58.044 58.044 59.543 -1.499 RESID 8 (S): CB 63.794 63.794 62.772 1.022 RESID 8 (S): H 8.149 8.149 8.062 0.087 RESID 9 (I): N 120.442 120.442 118.727 1.715 RESID 9 (I): HA 4.077 4.077 4.224 -0.147 RESID 9 (I): CA 61.296 61.296 61.465 -0.169 RESID 9 (I): CB 39.032 39.032 38.468 0.564 RESID 9 (I): H 8.089 8.089 7.199 0.890 RESID 10 (G): N 108.657 108.657 107.628 1.029 RESID 10 (G): CA 45.422 45.422 44.371 1.051 RESID 10 (G): H 8.076 8.076 8.179 -0.103 RESID 11 (T): N 110.380 110.380 111.764 -1.384 RESID 11 (T): HA 4.481 4.481 4.340 0.141 RESID 11 (T): CA 60.114 60.114 61.165 -1.051 RESID 11 (T): CB 72.694 72.694 71.055 1.639 RESID 11 (T): H 8.485 8.485 7.754 0.731 RESID 12 (Y): N 121.121 121.121 124.873 -3.752 RESID 12 (Y): HA 5.113 5.113 5.144 -0.031 RESID 12 (Y): CA 56.585 56.585 54.996 1.589 RESID 12 (Y): CB 41.380 41.380 38.060 3.320 RESID 12 (Y): H 8.371 8.371 8.496 -0.125 RESID 13 (E): N 123.546 123.546 120.858 2.688 RESID 13 (E): HA 3.980 3.980 4.451 -0.471 RESID 13 (E): CA 54.655 54.655 56.133 -1.478 RESID 13 (E): CB 32.322 32.322 32.170 0.152 RESID 13 (E): H 7.606 7.606 8.005 -0.399 RESID 14 (N): N 122.345 122.345 116.861 5.484 RESID 14 (N): HA 4.042 4.042 4.464 -0.422 RESID 14 (N): CA 54.164 54.164 53.955 0.209 RESID 14 (N): CB 37.106 37.106 37.262 -0.156 RESID 14 (N): H 9.101 9.101 8.829 0.272 RESID 15 (R): N 109.965 109.965 116.844 -6.879 RESID 15 (R): HA 3.663 3.663 3.884 -0.221 RESID 15 (R): CA 56.613 56.613 57.157 -0.544 RESID 15 (R): CB 27.468 27.468 28.536 -1.068 RESID 15 (R): H 8.341 8.341 8.425 -0.085 RESID 16 (T): N 111.186 111.186 111.371 -0.185 RESID 16 (T): HA 4.854 4.854 4.504 0.350 RESID 16 (T): CA 61.606 61.606 61.365 0.241 RESID 16 (T): CB 70.614 70.614 72.348 -1.734 RESID 16 (T): H 6.798 6.798 7.575 -0.777 RESID 17 (L): N 130.576 130.576 124.966 5.610 RESID 17 (L): HA 4.786 4.786 4.747 0.039 RESID 17 (L): CA 53.360 53.360 53.508 -0.148 RESID 17 (L): CB 45.303 45.303 45.029 0.274 RESID 17 (L): H 9.474 9.474 8.548 0.926 RESID 18 (L): N 128.353 128.353 126.241 2.112 RESID 18 (L): HA 4.814 4.814 4.735 0.079 RESID 18 (L): CA 54.527 54.527 53.809 0.719 RESID 18 (L): CB 44.038 44.038 45.100 -1.062 RESID 18 (L): H 8.818 8.818 8.474 0.344 RESID 19 (V): N 117.630 117.630 120.138 -2.508 RESID 19 (V): HA 4.723 4.723 4.745 -0.022 RESID 19 (V): CA 58.097 58.097 59.030 -0.933 RESID 19 (V): CB 33.060 33.060 33.407 -0.347 RESID 19 (V): H 8.453 8.453 7.918 0.535 RESID 20 (P): HA 4.052 4.052 4.514 -0.462 RESID 20 (P): CA 66.244 66.244 65.180 1.064 RESID 20 (P): CB 31.738 31.738 32.076 -0.338 RESID 21 (D): HA 4.315 4.315 4.924 -0.609 RESID 21 (D): CA 54.850 54.850 55.381 -0.531 RESID 21 (D): CB 42.022 42.022 42.064 -0.042 RESID 22 (G): N 106.832 106.832 105.671 1.161 RESID 22 (G): CA 47.252 47.252 45.597 1.655 RESID 22 (G): H 7.496 7.496 7.563 -0.067 RESID 23 (R): N 115.061 115.061 120.175 -5.114 RESID 23 (R): HA 5.346 5.346 4.584 0.762 RESID 23 (R): CA 52.996 52.996 56.063 -3.067 RESID 23 (R): CB 34.254 34.254 31.036 3.218 RESID 23 (R): H 7.883 7.883 8.095 -0.212 RESID 24 (L): N 127.899 127.899 124.151 3.748 RESID 24 (L): HA 5.380 5.380 4.743 0.637 RESID 24 (L): CA 53.067 53.067 53.844 -0.777 RESID 24 (L): CB 45.975 45.975 44.632 1.343 RESID 24 (L): H 9.178 9.178 7.444 1.734 RESID 25 (A): N 128.627 128.627 119.700 8.927 RESID 25 (A): HA 5.253 5.253 4.446 0.807 RESID 25 (A): CA 49.903 49.903 51.751 -1.848 RESID 25 (A): CB 21.479 21.479 21.466 0.013 RESID 25 (A): H 9.285 9.285 8.294 0.991 RESID 26 (L): N 122.462 122.462 125.529 -3.067 RESID 26 (L): HA 4.721 4.721 4.833 -0.112 RESID 26 (L): CA 54.460 54.460 53.516 0.944 RESID 26 (L): CB 40.440 40.440 40.088 0.352 RESID 26 (L): H 8.780 8.780 8.623 0.157 RESID 27 (T): N 118.381 118.381 116.266 2.115 RESID 27 (T): HA 4.003 4.003 4.129 -0.126 RESID 27 (T): CA 63.523 63.523 63.662 -0.139 RESID 27 (T): CB 68.499 68.499 69.658 -1.159 RESID 27 (T): H 8.890 8.890 8.447 0.443 RESID 28 (A): N 119.157 119.157 122.976 -3.819 RESID 28 (A): HA 4.245 4.245 4.365 -0.120 RESID 28 (A): CA 52.520 52.520 52.104 0.416 RESID 28 (A): CB 22.603 22.603 19.639 2.964 RESID 28 (A): H 7.552 7.552 7.255 0.297 RESID 29 (L): N 118.420 118.420 124.720 -6.300 RESID 29 (L): HA 5.486 5.486 4.175 1.311 RESID 29 (L): CA 53.939 53.939 55.411 -1.472 RESID 29 (L): CB 44.287 44.287 42.545 1.742 RESID 29 (L): H 8.008 8.008 8.011 -0.003 RESID 30 (H): N 117.771 117.771 121.766 -3.995 RESID 30 (H): HA 5.233 5.233 4.869 0.364 RESID 30 (H): CA 54.100 54.100 54.144 -0.044 RESID 30 (H): CB 34.595 34.595 33.243 1.351 RESID 30 (H): H 8.579 8.579 8.367 0.212 RESID 31 (K): N 125.291 125.291 121.254 4.037 RESID 31 (K): HA 4.822 4.822 4.281 0.541 RESID 31 (K): CA 57.744 57.744 55.742 2.002 RESID 31 (K): CB 34.158 34.158 34.018 0.140 RESID 31 (K): H 9.542 9.542 8.613 0.929 RESID 32 (G): N 110.657 110.657 109.855 0.802 RESID 32 (G): CA 46.179 46.179 43.557 2.622 RESID 32 (G): H 8.734 8.734 8.081 0.653 RESID 33 (K): N 119.230 119.230 118.856 0.374 RESID 33 (K): HA 5.120 5.120 4.610 0.510 RESID 33 (K): CA 54.426 54.426 54.764 -0.338 RESID 33 (K): CB 37.121 37.121 34.908 2.213 RESID 33 (K): H 7.886 7.886 8.336 -0.450 RESID 34 (D): N 121.332 121.332 118.941 2.391 RESID 34 (D): HA 4.546 4.546 4.680 -0.134 RESID 34 (D): CA 52.177 52.177 51.831 0.346 RESID 34 (D): CB 40.827 40.827 42.358 -1.532 RESID 34 (D): H 9.153 9.153 8.039 1.114 RESID 35 (Y): N 115.225 115.225 115.728 -0.503 RESID 35 (Y): HA 4.448 4.448 4.269 0.179 RESID 35 (Y): CA 59.552 59.552 60.456 -0.904 RESID 35 (Y): CB 37.710 37.710 37.808 -0.098 RESID 35 (Y): H 8.833 8.833 7.607 1.226 RESID 36 (Q): N 119.307 119.307 119.295 0.012 RESID 36 (Q): HA 4.226 4.226 4.418 -0.192 RESID 36 (Q): CA 54.111 54.111 55.008 -0.897 RESID 36 (Q): CB 29.617 29.617 28.639 0.978 RESID 36 (Q): H 7.969 7.969 7.467 0.502 RESID 37 (G): N 107.990 107.990 108.592 -0.602 RESID 37 (G): CA 45.817 45.817 46.263 -0.446 RESID 37 (G): H 8.183 8.183 8.269 -0.086 RESID 38 (K): N 122.006 122.006 117.533 4.473 RESID 38 (K): HA 4.465 4.465 4.520 -0.055 RESID 38 (K): CA 54.404 54.404 56.824 -2.420 RESID 38 (K): CB 34.126 34.126 33.410 0.716 RESID 38 (K): H 8.644 8.644 7.849 0.795 RESID 39 (P): HA 4.705 4.705 4.519 0.186 RESID 39 (P): CA 63.889 63.889 63.679 0.210 RESID 39 (P): CB 32.917 32.917 30.604 2.313 RESID 40 (M): N 119.492 119.492 122.299 -2.807 RESID 40 (M): HA 4.768 4.768 4.423 0.345 RESID 40 (M): CA 53.101 53.101 55.029 -1.929 RESID 40 (M): CB 30.509 30.509 36.843 -6.335 RESID 40 (M): H 8.782 8.782 7.989 0.793 RESID 41 (F): N 111.715 111.715 119.171 -7.456 RESID 41 (F): HA 5.179 5.179 4.189 0.990 RESID 41 (F): CA 56.816 56.816 56.985 -0.169 RESID 41 (F): CB 41.614 41.614 41.598 0.016 RESID 41 (F): H 8.972 8.972 8.051 0.921 RESID 42 (Y): N 116.245 116.245 123.275 -7.030 RESID 42 (Y): HA 4.863 4.863 4.434 0.429 RESID 42 (Y): CA 56.522 56.522 56.156 0.366 RESID 42 (Y): CB 41.597 41.597 41.452 0.145 RESID 42 (Y): H 9.607 9.607 8.256 1.351 RESID 43 (V): N 120.036 120.036 123.881 -3.845 RESID 43 (V): HA 4.697 4.697 4.267 0.430 RESID 43 (V): CA 61.821 61.821 60.138 1.683 RESID 43 (V): CB 33.676 33.676 33.392 0.284 RESID 43 (V): H 8.946 8.946 8.593 0.353 RESID 44 (L): N 128.688 128.688 131.150 -2.462 RESID 44 (L): HA 4.807 4.807 4.434 0.373 RESID 44 (L): CA 54.638 54.638 53.996 0.642 RESID 44 (L): CB 40.502 40.502 39.356 1.146 RESID 44 (L): H 8.904 8.904 8.431 0.472 RESID 45 (F): N 115.417 115.417 120.663 -5.246 RESID 45 (F): HA 5.997 5.997 5.601 0.396 RESID 45 (F): CA 55.167 55.167 54.509 0.658 RESID 45 (F): CB 43.712 43.712 43.042 0.670 RESID 45 (F): H 7.680 7.680 7.995 -0.315 RESID 46 (E): N 119.543 119.543 121.764 -2.221 RESID 46 (E): HA 5.140 5.140 4.606 0.534 RESID 46 (E): CA 54.955 54.955 54.444 0.512 RESID 46 (E): CB 33.072 33.072 31.473 1.599 RESID 46 (E): H 9.210 9.210 8.813 0.397 RESID 47 (L): N 127.871 127.871 126.956 0.915 RESID 47 (L): HA 5.695 5.695 4.672 1.023 RESID 47 (L): CA 53.073 53.073 54.683 -1.610 RESID 47 (L): CB 47.358 47.358 41.737 5.620 RESID 47 (L): H 9.138 9.138 8.542 0.596 RESID 48 (T): N 121.524 121.524 124.061 -2.537 RESID 48 (T): HA 5.631 5.631 4.424 1.207 RESID 48 (T): CA 61.022 61.022 62.008 -0.986 RESID 48 (T): CB 71.321 71.321 69.766 1.555 RESID 48 (T): H 9.346 9.346 8.234 1.112 RESID 49 (N): N 121.340 121.340 125.856 -4.516 RESID 49 (N): HA 4.899 4.899 4.682 0.217 RESID 49 (N): CA 51.532 51.532 52.905 -1.373 RESID 49 (N): CB 39.518 39.518 38.163 1.355 RESID 49 (N): H 7.464 7.464 9.041 -1.577 RESID 50 (T): N 117.728 117.728 120.544 -2.816 RESID 50 (T): HA 4.829 4.829 4.270 0.559 RESID 50 (T): CA 60.820 60.820 63.086 -2.265 RESID 50 (T): CB 67.094 67.094 68.948 -1.854 RESID 50 (T): H 8.412 8.412 8.207 0.205 RESID 51 (T): N 111.759 111.759 114.240 -2.481 RESID 51 (T): HA 4.811 4.811 4.270 0.541 RESID 51 (T): CA 61.545 61.545 62.361 -0.816 RESID 51 (T): CB 71.102 71.102 69.766 1.336 RESID 51 (T): H 7.893 7.893 7.609 0.284 RESID 52 (E): N 113.104 113.104 116.961 -3.857 RESID 52 (E): HA 4.293 4.293 4.542 -0.249 RESID 52 (E): CA 55.785 55.785 55.727 0.058 RESID 52 (E): CB 30.000 30.000 30.212 -0.212 RESID 52 (E): H 8.429 8.429 8.556 -0.127 RESID 53 (K): N 117.761 117.761 120.124 -2.363 RESID 53 (K): HA 4.734 4.734 4.657 0.077 RESID 53 (K): CA 54.257 54.257 55.494 -1.237 RESID 53 (K): CB 36.559 36.559 34.680 1.879 RESID 53 (K): H 8.082 8.082 7.531 0.551 RESID 54 (T): N 117.683 117.683 113.489 4.194 RESID 54 (T): HA 4.148 4.148 4.433 -0.285 RESID 54 (T): CA 64.263 64.263 61.633 2.631 RESID 54 (T): H 8.456 8.456 8.410 0.046 RESID 55 (Q): N 120.501 120.501 120.649 -0.148 RESID 55 (Q): HA 4.706 4.706 4.169 0.537 RESID 55 (Q): CA 53.329 53.329 56.281 -2.951 RESID 55 (Q): CB 31.772 31.772 29.332 2.440 RESID 55 (Q): H 7.808 7.808 7.737 0.071 RESID 56 (N): N 119.770 119.770 116.284 3.486 RESID 56 (N): HA 4.758 4.758 4.834 -0.076 RESID 56 (N): CA 54.054 54.054 54.858 -0.804 RESID 56 (N): CB 40.984 40.984 39.157 1.827 RESID 56 (N): H 8.867 8.867 8.394 0.473 RESID 57 (I): N 126.827 126.827 119.093 7.734 RESID 57 (I): HA 3.194 3.194 4.212 -1.018 RESID 57 (I): CA 67.562 67.562 63.577 3.985 RESID 57 (I): CB 37.098 37.098 38.623 -1.525 RESID 57 (I): H 8.527 8.527 7.911 0.616 RESID 58 (Q): N 118.287 118.287 121.140 -2.853 RESID 58 (Q): HA 3.723 3.723 4.086 -0.363 RESID 58 (Q): CA 60.514 60.514 59.569 0.945 RESID 58 (Q): CB 27.790 27.790 28.361 -0.571 RESID 58 (Q): H 7.916 7.916 8.193 -0.277 RESID 59 (L): N 115.970 115.970 118.156 -2.186 RESID 59 (L): HA 3.948 3.948 3.991 -0.043 RESID 59 (L): CA 57.705 57.705 57.284 0.421 RESID 59 (L): CB 41.181 41.181 41.989 -0.808 RESID 59 (L): H 8.114 8.114 8.006 0.108 RESID 60 (M): N 118.876 118.876 114.654 4.222 RESID 60 (M): HA 3.433 3.433 4.037 -0.604 RESID 60 (M): CA 60.831 60.831 57.656 3.175 RESID 60 (M): CB 33.127 33.127 33.455 -0.328 RESID 60 (M): H 7.990 7.990 7.920 0.070 RESID 61 (I): N 115.402 115.402 121.060 -5.658 RESID 61 (I): HA 3.458 3.458 3.868 -0.410 RESID 61 (I): CA 63.751 63.751 64.355 -0.604 RESID 61 (I): CB 35.812 35.812 36.642 -0.830 RESID 61 (I): H 7.914 7.914 7.834 0.080 RESID 62 (Q): N 114.407 114.407 116.447 -2.040 RESID 62 (Q): HA 4.068 4.068 4.070 -0.002 RESID 62 (Q): CA 57.900 57.900 58.447 -0.547 RESID 62 (Q): CB 28.576 28.576 28.643 -0.067 RESID 62 (Q): H 7.890 7.890 8.360 -0.470 RESID 63 (S): N 112.761 112.761 111.476 1.285 RESID 63 (S): HA 4.107 4.107 4.404 -0.297 RESID 63 (S): CA 61.235 61.235 59.540 1.695 RESID 63 (S): CB 63.320 63.320 63.605 -0.285 RESID 63 (S): H 7.570 7.570 7.775 -0.205 RESID 64 (F): N 117.901 117.901 120.541 -2.640 RESID 64 (F): HA 3.456 3.456 4.542 -1.086 RESID 64 (F): CA 63.826 63.826 59.417 4.409 RESID 64 (F): CB 40.647 40.647 40.212 0.435 RESID 64 (F): H 7.456 7.456 7.648 -0.192 RESID 65 (M): N 117.747 117.747 115.567 2.180 RESID 65 (M): HA 4.975 4.975 4.791 0.184 RESID 65 (M): CA 54.753 54.753 54.501 0.252 RESID 65 (M): CB 37.189 37.189 34.800 2.389 RESID 65 (M): H 8.172 8.172 7.783 0.389 RESID 66 (E): N 124.224 124.224 122.949 1.275 RESID 66 (E): HA 4.351 4.351 4.482 -0.131 RESID 66 (E): CA 54.433 54.433 55.192 -0.759 RESID 66 (E): CB 33.294 33.294 31.960 1.334 RESID 66 (E): H 8.564 8.564 8.017 0.547 RESID 67 (V): N 126.029 126.029 122.995 3.034 RESID 67 (V): HA 4.434 4.434 4.158 0.276 RESID 67 (V): CA 60.792 60.792 61.106 -0.314 RESID 67 (V): CB 33.862 33.862 32.738 1.124 RESID 67 (V): H 7.974 7.974 8.209 -0.235 RESID 68 (S): N 118.914 118.914 121.828 -2.914 RESID 68 (S): HA 5.135 5.135 5.245 -0.111 RESID 68 (S): CA 57.455 57.455 56.289 1.165 RESID 68 (S): CB 67.691 67.691 66.665 1.026 RESID 68 (S): H 8.899 8.899 8.222 0.677 RESID 69 (Q): N 113.036 113.036 118.465 -5.429 RESID 69 (Q): HA 4.610 4.610 4.339 0.271 RESID 69 (Q): CA 56.376 56.376 55.396 0.980 RESID 69 (Q): CB 35.685 35.685 34.022 1.663 RESID 69 (Q): H 8.287 8.287 8.689 -0.402 RESID 70 (T): N 115.321 115.321 119.188 -3.867 RESID 70 (T): HA 4.510 4.510 4.328 0.182 RESID 70 (T): CA 62.228 62.228 63.558 -1.330 RESID 70 (T): CB 69.190 69.190 69.097 0.093 RESID 70 (T): H 8.393 8.393 8.495 -0.102 RESID 71 (V): N 124.536 124.536 124.506 0.030 RESID 71 (V): HA 3.983 3.983 4.411 -0.428 RESID 71 (V): CA 61.379 61.379 61.508 -0.128 RESID 71 (V): CB 34.505 34.505 34.118 0.387 RESID 71 (V): H 8.716 8.716 8.302 0.414 RESID 72 (H): HA 4.253 4.253 4.308 -0.055 RESID 72 (H): CA 55.959 55.959 57.338 -1.379 RESID 72 (H): CB 27.537 27.537 29.420 -1.883 RESID 73 (G): N 101.723 101.723 104.753 -3.030 RESID 73 (G): CA 45.529 45.529 44.855 0.674 RESID 73 (G): H 8.407 8.407 8.188 0.219 RESID 74 (K): N 119.652 119.652 119.706 -0.054 RESID 74 (K): HA 4.506 4.506 4.495 0.011 RESID 74 (K): CA 54.335 54.335 55.312 -0.977 RESID 74 (K): CB 35.167 35.167 36.616 -1.449 RESID 74 (K): H 7.594 7.594 7.684 -0.090 RESID 75 (A): N 126.103 126.103 127.516 -1.413 RESID 75 (A): HA 4.163 4.163 4.554 -0.391 RESID 75 (A): CA 52.616 52.616 52.336 0.280 RESID 75 (A): CB 19.103 19.103 19.257 -0.154 RESID 75 (A): H 8.461 8.461 8.605 -0.144 RESID 76 (Q): N 122.907 122.907 122.733 0.174 RESID 76 (Q): HA 4.424 4.424 4.651 -0.227 RESID 76 (Q): CA 54.344 54.344 53.633 0.711 RESID 76 (Q): CB 31.224 31.224 31.876 -0.652 RESID 76 (Q): H 8.755 8.755 9.011 -0.256 RESID 77 (N): N 123.222 123.222 119.011 4.211 RESID 77 (N): HA 4.631 4.631 4.725 -0.094 RESID 77 (N): CA 53.665 53.665 52.852 0.813 RESID 77 (N): CB 37.800 37.800 39.028 -1.228 RESID 77 (N): H 8.604 8.604 8.616 -0.012 RESID 78 (L): N 120.379 120.379 125.089 -4.710 RESID 78 (L): HA 4.462 4.462 4.431 0.031 RESID 78 (L): CA 54.399 54.399 55.092 -0.693 RESID 78 (L): CB 40.109 40.109 41.804 -1.695 RESID 78 (L): H 8.385 8.385 8.076 0.309 RESID 79 (Q): N 119.736 119.736 121.907 -2.171 RESID 79 (Q): HA 4.351 4.351 4.677 -0.326 RESID 79 (Q): CA 54.189 54.189 54.374 -0.185 RESID 79 (Q): CB 30.978 30.978 31.183 -0.205 RESID 79 (Q): H 9.012 9.012 8.514 0.498 RESID 80 (Y): N 121.366 121.366 121.112 0.254 RESID 80 (Y): HA 4.407 4.407 4.588 -0.181 RESID 80 (Y): CA 57.706 57.706 59.728 -2.022 RESID 80 (Y): CB 39.071 39.071 38.859 0.211 RESID 80 (Y): H 8.108 8.108 8.630 -0.522 RESID 81 (A): N 130.881 130.881 131.253 -0.372 RESID 81 (A): HA 4.293 4.293 4.282 0.011 RESID 81 (A): CA 50.563 50.563 51.425 -0.862 RESID 81 (A): CB 20.178 20.178 19.012 1.166 RESID 81 (A): H 7.087 7.087 8.052 -0.965 RESID 82 (V): N 121.155 121.155 124.452 -3.297 RESID 82 (V): HA 3.621 3.621 4.169 -0.548 RESID 82 (V): CA 63.290 63.290 63.307 -0.017 RESID 82 (V): CB 31.566 31.566 33.095 -1.529 RESID 82 (V): H 8.741 8.741 8.480 0.261 RESID 83 (L): N 126.312 126.312 121.023 5.289 RESID 83 (L): HA 4.675 4.675 4.951 -0.276 RESID 83 (L): CA 53.754 53.754 54.228 -0.474 RESID 83 (L): CB 45.358 45.358 45.103 0.255 RESID 83 (L): H 8.186 8.186 7.765 0.421 RESID 84 (T): N 111.971 111.971 112.868 -0.897 RESID 84 (T): HA 4.271 4.271 4.116 0.155 RESID 84 (T): CA 61.429 61.429 64.946 -3.517 RESID 84 (T): CB 69.548 69.548 68.932 0.616 RESID 84 (T): H 8.562 8.562 8.499 0.063 RESID 85 (D): N 120.660 120.660 119.242 1.418 RESID 85 (D): HA 4.423 4.423 4.740 -0.317 RESID 85 (D): CA 53.912 53.912 54.008 -0.096 RESID 85 (D): CB 41.526 41.526 42.458 -0.932 RESID 85 (D): H 8.230 8.230 8.337 -0.107 RESID 86 (S): N 111.879 111.879 116.469 -4.590 RESID 86 (S): HA 4.760 4.760 4.977 -0.217 RESID 86 (S): CA 55.841 55.841 56.848 -1.007 RESID 86 (S): CB 65.439 65.439 66.537 -1.099 RESID 86 (S): H 8.491 8.491 8.386 0.105 RESID 87 (P): HA 4.264 4.264 4.466 -0.202 RESID 87 (P): CA 63.136 63.136 64.155 -1.019 RESID 87 (P): CB 31.420 31.420 32.161 -0.741 RESID 88 (F): N 114.380 114.380 118.367 -3.987 RESID 88 (F): HA 4.850 4.850 4.567 0.283 RESID 88 (F): CA 55.237 55.237 56.118 -0.881 RESID 88 (F): CB 38.836 38.836 37.290 1.546 RESID 88 (F): H 7.530 7.530 8.248 -0.718 RESID 89 (Q): N 120.034 120.034 120.351 -0.317 RESID 89 (Q): HA 3.508 3.508 4.292 -0.784 RESID 89 (Q): CA 59.421 59.421 57.226 2.195 RESID 89 (Q): CB 29.214 29.214 28.805 0.409 RESID 89 (Q): H 7.159 7.159 8.067 -0.908 RESID 90 (D): N 113.912 113.912 118.868 -4.956 RESID 90 (D): HA 4.191 4.191 4.428 -0.237 RESID 90 (D): CA 56.751 56.751 56.790 -0.039 RESID 90 (D): CB 39.127 39.127 41.131 -2.004 RESID 90 (D): H 8.613 8.613 8.324 0.289 RESID 91 (K): N 117.511 117.511 117.182 0.329 RESID 91 (K): HA 4.037 4.037 4.408 -0.371 RESID 91 (K): CA 58.560 58.560 57.176 1.384 RESID 91 (K): CB 34.402 34.402 32.292 2.110 RESID 91 (K): H 7.255 7.255 7.314 -0.059 RESID 92 (L): N 120.101 120.101 123.060 -2.959 RESID 92 (L): HA 4.192 4.192 4.157 0.035 RESID 92 (L): CA 57.164 57.164 58.032 -0.868 RESID 92 (L): CB 42.008 42.008 41.758 0.250 RESID 92 (L): H 8.073 8.073 7.744 0.329 RESID 93 (D): N 119.083 119.083 116.654 2.429 RESID 93 (D): HA 4.303 4.303 4.443 -0.140 RESID 93 (D): CA 56.796 56.796 56.247 0.549 RESID 93 (D): CB 40.124 40.124 41.133 -1.009 RESID 93 (D): H 8.623 8.623 7.835 0.788 RESID 94 (R): N 114.229 114.229 119.877 -5.648 RESID 94 (R): HA 4.255 4.255 4.013 0.242 RESID 94 (R): CA 56.670 56.670 59.018 -2.348 RESID 94 (R): CB 29.763 29.763 29.711 0.052 RESID 94 (R): H 7.090 7.090 8.049 -0.959 RESID 95 (L): N 114.999 114.999 116.718 -1.719 RESID 95 (L): HA 3.867 3.867 4.066 -0.199 RESID 95 (L): CA 57.695 57.695 57.203 0.492 RESID 95 (L): CB 41.667 41.667 41.216 0.451 RESID 95 (L): H 7.586 7.586 7.851 -0.265 RESID 96 (A): N 114.369 114.369 117.653 -3.284 RESID 96 (A): HA 4.337 4.337 4.478 -0.141 RESID 96 (A): CA 51.941 51.941 51.192 0.749 RESID 96 (A): CB 19.587 19.587 19.119 0.468 RESID 96 (A): H 6.963 6.963 7.583 -0.620 RESID 97 (D): N 118.557 118.557 119.003 -0.446 RESID 97 (D): HA 4.720 4.720 4.872 -0.152 RESID 97 (D): CA 53.723 53.723 52.954 0.769 RESID 97 (D): CB 42.898 42.898 43.945 -1.047 RESID 97 (D): H 7.640 7.640 8.156 -0.516 RESID 98 (E): N 115.138 115.138 116.921 -1.783 RESID 98 (E): HA 4.932 4.932 4.891 0.041 RESID 98 (E): CA 54.499 54.499 55.838 -1.339 RESID 98 (E): CB 31.990 31.990 31.633 0.357 RESID 98 (E): H 8.202 8.202 8.306 -0.104 RESID 99 (I): N 117.154 117.154 115.250 1.904 RESID 99 (I): HA 4.581 4.581 4.512 0.069 RESID 99 (I): CA 58.233 58.233 58.280 -0.047 RESID 99 (I): CB 41.741 41.741 39.701 2.040 RESID 99 (I): H 9.169 9.169 7.805 1.364 RESID 100 (N): N 128.798 128.798 119.583 9.215 RESID 100 (N): HA 4.769 4.769 5.158 -0.389 RESID 100 (N): CA 52.778 52.778 51.160 1.618 RESID 100 (N): CB 37.750 37.750 39.651 -1.901 RESID 100 (N): H 9.529 9.529 8.860 0.669 RESID 101 (P): HA 3.880 3.880 4.868 -0.988 RESID 101 (P): CA 64.788 64.788 63.091 1.697 RESID 101 (P): CB 31.572 31.572 30.710 0.862 RESID 102 (G): N 113.286 113.286 114.238 -0.952 RESID 102 (G): CA 45.541 45.541 44.819 0.722 RESID 102 (G): H 9.296 9.296 8.293 1.002 RESID 103 (E): N 121.918 121.918 120.350 1.568 RESID 103 (E): HA 4.334 4.334 4.691 -0.357 RESID 103 (E): CA 56.048 56.048 54.411 1.637 RESID 103 (E): CB 32.046 32.046 32.686 -0.640 RESID 103 (E): H 7.990 7.990 7.936 0.054 RESID 104 (T): N 117.994 117.994 117.071 0.923 RESID 104 (T): HA 5.633 5.633 4.585 1.048 RESID 104 (T): CA 61.439 61.439 62.102 -0.663 RESID 104 (T): CB 70.799 70.799 68.753 2.046 RESID 104 (T): H 8.274 8.274 8.418 -0.144 RESID 105 (I): N 121.147 121.147 123.345 -2.198 RESID 105 (I): HA 4.661 4.661 4.635 0.026 RESID 105 (I): CA 57.957 57.957 58.813 -0.856 RESID 105 (I): CB 43.159 43.159 41.122 2.037 RESID 105 (I): H 9.287 9.287 8.140 1.147 RESID 106 (Q): N 120.172 120.172 116.301 3.871 RESID 106 (Q): HA 5.051 5.051 4.433 0.618 RESID 106 (Q): CA 54.356 54.356 54.319 0.036 RESID 106 (Q): CB 29.428 29.428 30.914 -1.486 RESID 106 (Q): H 8.187 8.187 8.082 0.105 RESID 107 (G): N 107.295 107.295 105.197 2.098 RESID 107 (G): CA 43.450 43.450 45.211 -1.761 RESID 107 (G): H 7.603 7.603 7.773 -0.170 RESID 108 (A): N 118.777 118.777 120.197 -1.420 RESID 108 (A): HA 5.381 5.381 5.308 0.073 RESID 108 (A): CA 50.255 50.255 50.562 -0.307 RESID 108 (A): CB 23.229 23.229 22.297 0.932 RESID 108 (A): H 7.070 7.070 8.115 -1.045 RESID 109 (Y): N 119.503 119.503 118.804 0.699 RESID 109 (Y): HA 4.974 4.974 4.942 0.032 RESID 109 (Y): CA 53.835 53.835 55.427 -1.592 RESID 109 (Y): CB 43.864 43.864 41.453 2.411 RESID 109 (Y): H 8.826 8.826 8.565 0.261 RESID 110 (P): HA 4.698 4.698 4.770 -0.072 RESID 110 (P): CA 59.900 59.900 62.623 -2.723 RESID 110 (P): CB 32.590 32.590 31.768 0.822 RESID 111 (Y): N 121.125 121.125 123.667 -2.542 RESID 111 (Y): HA 4.635 4.635 5.148 -0.513 RESID 111 (Y): CA 56.766 56.766 56.358 0.408 RESID 111 (Y): CB 41.651 41.651 41.068 0.583 RESID 111 (Y): H 8.549 8.549 8.311 0.238 RESID 112 (E): N 120.209 120.209 121.540 -1.331 RESID 112 (E): HA 4.053 4.053 4.284 -0.231 RESID 112 (E): CA 55.527 55.527 57.103 -1.577 RESID 112 (E): CB 30.690 30.690 29.639 1.051 RESID 112 (E): H 8.684 8.684 8.772 -0.088 RESID 113 (F): N 120.239 120.239 125.280 -5.041 RESID 113 (F): HA 4.184 4.184 4.494 -0.310 RESID 113 (F): CA 61.112 61.112 58.016 3.096 RESID 113 (F): CB 39.856 39.856 39.143 0.713 RESID 113 (F): H 7.304 7.304 8.284 -0.980 RESID 114 (I): N 118.751 118.751 118.705 0.046 RESID 114 (I): HA 4.056 4.056 3.729 0.327 RESID 114 (I): CA 64.556 64.556 64.128 0.428 RESID 114 (I): CB 37.905 37.905 37.572 0.333 RESID 114 (I): H 8.087 8.087 7.946 0.141 RESID 115 (N): N 114.845 114.845 115.483 -0.638 RESID 115 (N): HA 4.717 4.717 4.699 0.018 RESID 115 (N): CA 52.000 52.000 52.906 -0.906 RESID 115 (N): CB 40.457 40.457 38.023 2.434 RESID 115 (N): H 8.469 8.469 7.890 0.579 RESID 116 (E): N 125.239 125.239 120.119 5.120 RESID 116 (E): HA 2.482 2.482 3.306 -0.824 RESID 116 (E): CA 57.294 57.294 59.008 -1.714 RESID 116 (E): CB 29.030 29.030 28.533 0.497 RESID 116 (E): H 9.265 9.265 7.959 1.306 RESID 117 (N): N 115.333 115.333 115.568 -0.235 RESID 117 (N): HA 4.607 4.607 4.554 0.053 RESID 117 (N): CA 53.084 53.084 53.911 -0.827 RESID 117 (N): CB 39.189 39.189 38.601 0.588 RESID 117 (N): H 8.177 8.177 8.351 -0.174 RESID 118 (K): N 118.115 118.115 120.438 -2.323 RESID 118 (K): HA 4.720 4.720 4.645 0.075 RESID 118 (K): CA 52.858 52.858 52.896 -0.038 RESID 118 (K): CB 34.130 34.130 32.350 1.780 RESID 118 (K): H 7.131 7.131 7.829 -0.698 RESID 119 (P): HA 4.374 4.374 4.192 0.182 RESID 119 (P): CA 62.414 62.414 62.107 0.307 RESID 119 (P): CB 33.189 33.189 32.403 0.786 RESID 120 (V): N 121.881 121.881 121.028 0.853 RESID 120 (V): HA 4.128 4.128 3.871 0.257 RESID 120 (V): CA 61.730 61.730 60.064 1.666 RESID 120 (V): CB 33.590 33.590 30.677 2.913 RESID 120 (V): H 8.969 8.969 8.137 0.832 RESID 121 (H): N 124.718 124.718 123.567 1.151 RESID 121 (H): HA 4.813 4.813 4.467 0.346 RESID 121 (H): CA 55.260 55.260 53.008 2.252 RESID 121 (H): CB 30.080 30.080 26.855 3.225 RESID 121 (H): H 8.936 8.936 7.708 1.228 RESID 122 (F): N 124.491 124.491 122.483 2.008 RESID 122 (F): HA 4.387 4.387 4.131 0.256 RESID 122 (F): CA 56.676 56.676 59.758 -3.082 RESID 122 (F): CB 41.204 41.204 38.944 2.260 RESID 122 (F): H 8.926 8.926 7.780 1.146 RESID 123 (K): N 120.406 120.406 119.895 0.511 RESID 123 (K): HA 4.491 4.491 4.828 -0.337 RESID 123 (K): CA 54.386 54.386 55.009 -0.623 RESID 123 (K): CB 35.798 35.798 36.916 -1.118 RESID 123 (K): H 8.355 8.355 7.711 0.644 RESID 124 (F): N 120.066 120.066 116.585 3.481 RESID 124 (F): HA 5.526 5.526 4.858 0.668 RESID 124 (F): CA 56.522 56.522 57.574 -1.052 RESID 124 (F): CB 41.736 41.736 43.113 -1.377 RESID 124 (F): H 8.202 8.202 8.173 0.029 RESID 125 (R): N 120.944 120.944 120.033 0.911 RESID 125 (R): HA 4.653 4.653 4.897 -0.244 RESID 125 (R): CA 55.400 55.400 54.920 0.480 RESID 125 (R): CB 33.254 33.254 34.882 -1.628 RESID 125 (R): H 8.873 8.873 7.991 0.882 RESID 126 (D): N 110.695 110.695 119.375 -8.680 RESID 126 (D): HA 4.677 4.677 4.770 -0.093 RESID 126 (D): H 8.204 8.204 8.562 -0.358 RESID 127 (R): HA 4.349 4.349 4.563 -0.214 RESID 127 (R): CA 54.368 54.368 54.427 -0.059 RESID 127 (R): CB 31.812 31.812 31.961 -0.149 RESID 130 (S): N 111.054 111.054 111.348 -0.294 RESID 130 (S): HA 4.112 4.112 4.256 -0.144 RESID 130 (S): CA 58.364 58.364 59.240 -0.876 RESID 130 (S): CB 63.493 63.493 63.231 0.262 RESID 130 (S): H 7.687 7.687 8.240 -0.553 RESID 131 (L): HA 4.352 4.352 4.672 -0.320 RESID 131 (L): CA 54.468 54.468 54.462 0.005 RESID 131 (L): CB 41.982 41.982 42.194 -0.212 RESID 132 (D): N 119.611 119.611 120.828 -1.217 RESID 132 (D): HA 4.545 4.545 4.798 -0.253 RESID 132 (D): CA 54.078 54.078 52.822 1.256 RESID 132 (D): CB 42.334 42.334 43.027 -0.693 RESID 132 (D): H 8.098 8.098 7.708 0.390 RESID 133 (E): HA 4.373 4.373 4.250 0.123 RESID 133 (E): CA 54.400 54.400 55.237 -0.837 RESID 133 (E): CB 29.351 29.351 29.128 0.223 RESID 134 (P): HA 4.324 4.324 4.455 -0.131 RESID 134 (P): CA 63.209 63.209 62.722 0.487 RESID 134 (P): CB 32.108 32.108 32.619 -0.511 RESID 135 (I): N 118.841 118.841 118.440 0.401 RESID 135 (I): HA 3.940 3.940 4.371 -0.431 RESID 135 (I): CA 61.885 61.885 60.611 1.274 RESID 135 (I): CB 39.231 39.231 40.316 -1.085 RESID 135 (I): H 8.616 8.616 7.942 0.674 RESID 136 (A): N 116.964 116.964 123.065 -6.101 RESID 136 (A): HA 4.489 4.489 4.814 -0.325 RESID 136 (A): CA 51.399 51.399 51.458 -0.059 RESID 136 (A): CB 23.733 23.733 21.826 1.907 RESID 136 (A): H 7.498 7.498 7.576 -0.078 RESID 137 (S): N 111.352 111.352 114.071 -2.719 RESID 137 (S): HA 5.311 5.311 5.279 0.032 RESID 137 (S): CA 57.052 57.052 58.135 -1.083 RESID 137 (S): CB 66.300 66.300 65.469 0.831 RESID 137 (S): H 8.301 8.301 8.513 -0.212 RESID 138 (E): N 120.270 120.270 120.709 -0.439 RESID 138 (E): HA 4.471 4.471 4.458 0.013 RESID 138 (E): CA 56.529 56.529 56.798 -0.269 RESID 138 (E): CB 34.325 34.325 33.643 0.682 RESID 138 (E): H 9.008 9.008 8.692 0.316 RESID 139 (E): N 124.822 124.822 123.109 1.713 RESID 139 (E): HA 5.147 5.147 4.427 0.720 RESID 139 (E): CA 54.777 54.777 56.286 -1.509 RESID 139 (E): CB 30.980 30.980 30.548 0.432 RESID 139 (E): H 8.647 8.647 8.556 0.091 RESID 140 (I): N 124.822 124.822 123.712 1.110 RESID 140 (I): HA 4.233 4.233 4.431 -0.198 RESID 140 (I): CA 61.156 61.156 60.634 0.522 RESID 140 (I): CB 41.994 41.994 42.244 -0.250 RESID 140 (I): H 9.209 9.209 7.760 1.449 RESID 141 (T): N 124.142 124.142 122.413 1.729 RESID 141 (T): HA 4.241 4.241 4.561 -0.320 RESID 141 (T): CA 62.843 62.843 61.930 0.913 RESID 141 (T): CB 68.621 68.621 68.414 0.207 RESID 141 (T): H 8.659 8.659 8.509 0.150 RESID 142 (I): N 129.932 129.932 128.509 1.423 RESID 142 (I): HA 3.894 3.894 4.399 -0.505 RESID 142 (I): CA 61.555 61.555 61.315 0.240 RESID 142 (I): CB 37.917 37.917 38.319 -0.402 RESID 142 (I): H 8.761 8.761 8.440 0.321 N HA C CA CB H RESID 3 (E): -0.732 -0.465 ----- 1.283 0.392 0.066 RESID 4 (V): -0.029 -0.038 ----- -0.329 0.543 -0.173 RESID 5 (L): 3.797 -0.362 ----- 0.521 -0.755 -0.087 RESID 6 (A): -2.210 0.347 ----- -0.734 1.423 -0.761 RESID 7 (T): 2.979 0.269 ----- -1.281 2.497 -0.227 RESID 8 (S): 4.030 0.361 ----- -1.499 1.022 0.087 RESID 9 (I): 1.715 -0.147 ----- -0.169 0.564 0.890 RESID 10 (G): 1.029 ----- ----- 1.051 ----- -0.103 RESID 11 (T): -1.384 0.141 ----- -1.051 1.639 0.731 RESID 12 (Y): -3.752 -0.031 ----- 1.589 3.320 -0.125 RESID 13 (E): 2.688 -0.471 ----- -1.478 0.152 -0.399 RESID 14 (N): 5.484 -0.422 ----- 0.209 -0.156 0.272 RESID 15 (R): -6.879 -0.221 ----- -0.544 -1.068 -0.085 RESID 16 (T): -0.185 0.350 ----- 0.241 -1.734 -0.777 RESID 17 (L): 5.610 0.039 ----- -0.148 0.274 0.926 RESID 18 (L): 2.112 0.079 ----- 0.719 -1.062 0.344 RESID 19 (V): -2.508 -0.022 ----- -0.933 -0.347 0.535 RESID 20 (P): ----- -0.462 ----- 1.064 -0.338 ----- RESID 21 (D): ----- -0.609 ----- -0.531 -0.042 ----- RESID 22 (G): 1.161 ----- ----- 1.655 ----- -0.067 RESID 23 (R): -5.114 0.762 ----- -3.067 3.218 -0.212 RESID 24 (L): 3.748 0.637 ----- -0.777 1.343 1.734 RESID 25 (A): 8.927 0.807 ----- -1.848 0.013 0.991 RESID 26 (L): -3.067 -0.112 ----- 0.944 0.352 0.157 RESID 27 (T): 2.115 -0.126 ----- -0.139 -1.159 0.443 RESID 28 (A): -3.819 -0.120 ----- 0.416 2.964 0.297 RESID 29 (L): -6.300 1.311 ----- -1.472 1.742 -0.003 RESID 30 (H): -3.995 0.364 ----- -0.044 1.351 0.212 RESID 31 (K): 4.037 0.541 ----- 2.002 0.140 0.929 RESID 32 (G): 0.802 ----- ----- 2.622 ----- 0.653 RESID 33 (K): 0.374 0.510 ----- -0.338 2.213 -0.450 RESID 34 (D): 2.391 -0.134 ----- 0.346 -1.532 1.114 RESID 35 (Y): -0.503 0.179 ----- -0.904 -0.098 1.226 RESID 36 (Q): 0.012 -0.192 ----- -0.897 0.978 0.502 RESID 37 (G): -0.602 ----- ----- -0.446 ----- -0.086 RESID 38 (K): 4.473 -0.055 ----- -2.420 0.716 0.795 RESID 39 (P): ----- 0.186 ----- 0.210 2.313 ----- RESID 40 (M): -2.807 0.345 ----- -1.929 -6.335 0.793 RESID 41 (F): -7.456 0.990 ----- -0.169 0.016 0.921 RESID 42 (Y): -7.030 0.429 ----- 0.366 0.145 1.351 RESID 43 (V): -3.845 0.430 ----- 1.683 0.284 0.353 RESID 44 (L): -2.462 0.373 ----- 0.642 1.146 0.472 RESID 45 (F): -5.246 0.396 ----- 0.658 0.670 -0.315 RESID 46 (E): -2.221 0.534 ----- 0.512 1.599 0.397 RESID 47 (L): 0.915 1.023 ----- -1.610 5.620 0.596 RESID 48 (T): -2.537 1.207 ----- -0.986 1.555 1.112 RESID 49 (N): -4.516 0.217 ----- -1.373 1.355 -1.577 RESID 50 (T): -2.816 0.559 ----- -2.265 -1.854 0.205 RESID 51 (T): -2.481 0.541 ----- -0.816 1.336 0.284 RESID 52 (E): -3.857 -0.249 ----- 0.058 -0.212 -0.127 RESID 53 (K): -2.363 0.077 ----- -1.237 1.879 0.551 RESID 54 (T): 4.194 -0.285 ----- 2.631 ----- 0.046 RESID 55 (Q): -0.148 0.537 ----- -2.951 2.440 0.071 RESID 56 (N): 3.486 -0.076 ----- -0.804 1.827 0.473 RESID 57 (I): 7.734 -1.018 ----- 3.985 -1.525 0.616 RESID 58 (Q): -2.853 -0.363 ----- 0.945 -0.571 -0.277 RESID 59 (L): -2.186 -0.043 ----- 0.421 -0.808 0.108 RESID 60 (M): 4.222 -0.604 ----- 3.175 -0.328 0.070 RESID 61 (I): -5.658 -0.410 ----- -0.604 -0.830 0.080 RESID 62 (Q): -2.040 -0.002 ----- -0.547 -0.067 -0.470 RESID 63 (S): 1.285 -0.297 ----- 1.695 -0.285 -0.205 RESID 64 (F): -2.640 -1.086 ----- 4.409 0.435 -0.192 RESID 65 (M): 2.180 0.184 ----- 0.252 2.389 0.389 RESID 66 (E): 1.275 -0.131 ----- -0.759 1.334 0.547 RESID 67 (V): 3.034 0.276 ----- -0.314 1.124 -0.235 RESID 68 (S): -2.914 -0.111 ----- 1.165 1.026 0.677 RESID 69 (Q): -5.429 0.271 ----- 0.980 1.663 -0.402 RESID 70 (T): -3.867 0.182 ----- -1.330 0.093 -0.102 RESID 71 (V): 0.030 -0.428 ----- -0.128 0.387 0.414 RESID 72 (H): ----- -0.055 ----- -1.379 -1.883 ----- RESID 73 (G): -3.030 ----- ----- 0.674 ----- 0.219 RESID 74 (K): -0.054 0.011 ----- -0.977 -1.449 -0.090 RESID 75 (A): -1.413 -0.391 ----- 0.280 -0.154 -0.144 RESID 76 (Q): 0.174 -0.227 ----- 0.711 -0.652 -0.256 RESID 77 (N): 4.211 -0.094 ----- 0.813 -1.228 -0.012 RESID 78 (L): -4.710 0.031 ----- -0.693 -1.695 0.309 RESID 79 (Q): -2.171 -0.326 ----- -0.185 -0.205 0.498 RESID 80 (Y): 0.254 -0.181 ----- -2.022 0.211 -0.522 RESID 81 (A): -0.372 0.011 ----- -0.862 1.166 -0.965 RESID 82 (V): -3.297 -0.548 ----- -0.017 -1.529 0.261 RESID 83 (L): 5.289 -0.276 ----- -0.474 0.255 0.421 RESID 84 (T): -0.897 0.155 ----- -3.517 0.616 0.063 RESID 85 (D): 1.418 -0.317 ----- -0.096 -0.932 -0.107 RESID 86 (S): -4.590 -0.217 ----- -1.007 -1.099 0.105 RESID 87 (P): ----- -0.202 ----- -1.019 -0.741 ----- RESID 88 (F): -3.987 0.283 ----- -0.881 1.546 -0.718 RESID 89 (Q): -0.317 -0.784 ----- 2.195 0.409 -0.908 RESID 90 (D): -4.956 -0.237 ----- -0.039 -2.004 0.289 RESID 91 (K): 0.329 -0.371 ----- 1.384 2.110 -0.059 RESID 92 (L): -2.959 0.035 ----- -0.868 0.250 0.329 RESID 93 (D): 2.429 -0.140 ----- 0.549 -1.009 0.788 RESID 94 (R): -5.648 0.242 ----- -2.348 0.052 -0.959 RESID 95 (L): -1.719 -0.199 ----- 0.492 0.451 -0.265 RESID 96 (A): -3.284 -0.141 ----- 0.749 0.468 -0.620 RESID 97 (D): -0.446 -0.152 ----- 0.769 -1.047 -0.516 RESID 98 (E): -1.783 0.041 ----- -1.339 0.357 -0.104 RESID 99 (I): 1.904 0.069 ----- -0.047 2.040 1.364 RESID 100 (N): 9.215 -0.389 ----- 1.618 -1.901 0.669 RESID 101 (P): ----- -0.988 ----- 1.697 0.862 ----- RESID 102 (G): -0.952 ----- ----- 0.722 ----- 1.002 RESID 103 (E): 1.568 -0.357 ----- 1.637 -0.640 0.054 RESID 104 (T): 0.923 1.048 ----- -0.663 2.046 -0.144 RESID 105 (I): -2.198 0.026 ----- -0.856 2.037 1.147 RESID 106 (Q): 3.871 0.618 ----- 0.036 -1.486 0.105 RESID 107 (G): 2.098 ----- ----- -1.761 ----- -0.170 RESID 108 (A): -1.420 0.073 ----- -0.307 0.932 -1.045 RESID 109 (Y): 0.699 0.032 ----- -1.592 2.411 0.261 RESID 110 (P): ----- -0.072 ----- -2.723 0.822 ----- RESID 111 (Y): -2.542 -0.513 ----- 0.408 0.583 0.238 RESID 112 (E): -1.331 -0.231 ----- -1.577 1.051 -0.088 RESID 113 (F): -5.041 -0.310 ----- 3.096 0.713 -0.980 RESID 114 (I): 0.046 0.327 ----- 0.428 0.333 0.141 RESID 115 (N): -0.638 0.018 ----- -0.906 2.434 0.579 RESID 116 (E): 5.120 -0.824 ----- -1.714 0.497 1.306 RESID 117 (N): -0.235 0.053 ----- -0.827 0.588 -0.174 RESID 118 (K): -2.323 0.075 ----- -0.038 1.780 -0.698 RESID 119 (P): ----- 0.182 ----- 0.307 0.786 ----- RESID 120 (V): 0.853 0.257 ----- 1.666 2.913 0.832 RESID 121 (H): 1.151 0.346 ----- 2.252 3.225 1.228 RESID 122 (F): 2.008 0.256 ----- -3.082 2.260 1.146 RESID 123 (K): 0.511 -0.337 ----- -0.623 -1.118 0.644 RESID 124 (F): 3.481 0.668 ----- -1.052 -1.377 0.029 RESID 125 (R): 0.911 -0.244 ----- 0.480 -1.628 0.882 RESID 126 (D): -8.680 -0.093 ----- ----- ----- -0.358 RESID 127 (R): ----- -0.214 ----- -0.059 -0.149 ----- RESID 130 (S): -0.294 -0.144 ----- -0.876 0.262 -0.553 RESID 131 (L): ----- -0.320 ----- 0.005 -0.212 ----- RESID 132 (D): -1.217 -0.253 ----- 1.256 -0.693 0.390 RESID 133 (E): ----- 0.123 ----- -0.837 0.223 ----- RESID 134 (P): ----- -0.131 ----- 0.487 -0.511 ----- RESID 135 (I): 0.401 -0.431 ----- 1.274 -1.085 0.674 RESID 136 (A): -6.101 -0.325 ----- -0.059 1.907 -0.078 RESID 137 (S): -2.719 0.032 ----- -1.083 0.831 -0.212 RESID 138 (E): -0.439 0.013 ----- -0.269 0.682 0.316 RESID 139 (E): 1.713 0.720 ----- -1.509 0.432 0.091 RESID 140 (I): 1.110 -0.198 ----- 0.522 -0.250 1.449 RESID 141 (T): 1.729 -0.320 ----- 0.913 0.207 0.150 RESID 142 (I): 1.423 -0.505 ----- 0.240 -0.402 0.321 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 126 Average Difference: 0.473 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 132 Average Difference: 0.002 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 138 Average Difference: 0.093 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 130 Average Difference: -0.390 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 126 Average Difference: -0.187 +/- 0.589 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.707 -0.212 RESID 2 (D): CA 54.610 54.610 53.809 0.801 RESID 2 (D): CB 41.142 41.142 40.740 0.402 RESID 3 (E): N 120.353 120.353 119.781 0.572 RESID 3 (E): HA 4.120 4.120 4.017 0.103 RESID 3 (E): CA 56.797 56.797 57.050 -0.253 RESID 3 (E): CB 30.364 30.364 29.163 1.201 RESID 3 (E): H 8.438 8.438 8.217 0.221 RESID 4 (V): N 120.733 120.733 116.301 4.432 RESID 4 (V): HA 3.930 3.930 4.040 -0.110 RESID 4 (V): CA 62.266 62.266 62.533 -0.267 RESID 4 (V): CB 32.737 32.737 32.743 -0.006 RESID 4 (V): H 8.157 8.157 7.756 0.401 RESID 5 (L): N 125.359 125.359 123.500 1.859 RESID 5 (L): HA 4.253 4.253 4.584 -0.331 RESID 5 (L): CA 54.692 54.692 54.268 0.424 RESID 5 (L): CB 42.510 42.510 42.854 -0.344 RESID 5 (L): H 8.214 8.214 8.220 -0.006 RESID 6 (A): N 124.193 124.193 126.155 -1.962 RESID 6 (A): HA 4.239 4.239 3.990 0.249 RESID 6 (A): CA 52.477 52.477 52.745 -0.268 RESID 6 (A): CB 19.385 19.385 17.515 1.870 RESID 6 (A): H 8.256 8.256 8.863 -0.607 RESID 7 (T): N 111.422 111.422 108.259 3.163 RESID 7 (T): HA 4.218 4.218 3.945 0.273 RESID 7 (T): CA 61.477 61.477 62.890 -1.413 RESID 7 (T): CB 69.698 69.698 66.922 2.776 RESID 7 (T): H 7.925 7.925 8.060 -0.135 RESID 8 (S): N 116.615 116.615 113.722 2.893 RESID 8 (S): HA 4.415 4.415 4.079 0.336 RESID 8 (S): CA 58.044 58.044 59.396 -1.352 RESID 8 (S): CB 63.794 63.794 63.195 0.599 RESID 8 (S): H 8.149 8.149 7.927 0.222 RESID 9 (I): N 120.442 120.442 124.171 -3.729 RESID 9 (I): HA 4.077 4.077 4.306 -0.229 RESID 9 (I): CA 61.296 61.296 61.089 0.207 RESID 9 (I): CB 39.032 39.032 38.442 0.590 RESID 9 (I): H 8.089 8.089 8.553 -0.464 RESID 10 (G): N 108.657 108.657 109.203 -0.546 RESID 10 (G): CA 45.422 45.422 44.718 0.705 RESID 10 (G): H 8.076 8.076 8.275 -0.200 RESID 11 (T): N 110.380 110.380 112.481 -2.101 RESID 11 (T): HA 4.481 4.481 4.536 -0.055 RESID 11 (T): CA 60.114 60.114 61.834 -1.720 RESID 11 (T): CB 72.694 72.694 70.791 1.903 RESID 11 (T): H 8.485 8.485 7.823 0.662 RESID 12 (Y): N 121.121 121.121 126.675 -5.554 RESID 12 (Y): HA 5.113 5.113 4.937 0.176 RESID 12 (Y): CA 56.585 56.585 56.459 0.126 RESID 12 (Y): CB 41.380 41.380 39.727 1.653 RESID 12 (Y): H 8.371 8.371 8.576 -0.205 RESID 13 (E): N 123.546 123.546 124.582 -1.036 RESID 13 (E): HA 3.980 3.980 4.066 -0.086 RESID 13 (E): CA 54.655 54.655 56.053 -1.399 RESID 13 (E): CB 32.322 32.322 31.710 0.612 RESID 13 (E): H 7.606 7.606 8.499 -0.893 RESID 14 (N): N 122.345 122.345 116.327 6.018 RESID 14 (N): HA 4.042 4.042 4.295 -0.253 RESID 14 (N): CA 54.164 54.164 54.026 0.138 RESID 14 (N): CB 37.106 37.106 37.203 -0.097 RESID 14 (N): H 9.101 9.101 8.800 0.301 RESID 15 (R): N 109.965 109.965 115.329 -5.364 RESID 15 (R): HA 3.663 3.663 3.861 -0.198 RESID 15 (R): CA 56.613 56.613 56.947 -0.334 RESID 15 (R): CB 27.468 27.468 28.233 -0.765 RESID 15 (R): H 8.341 8.341 8.414 -0.073 RESID 16 (T): N 111.186 111.186 111.357 -0.171 RESID 16 (T): HA 4.854 4.854 4.673 0.181 RESID 16 (T): CA 61.606 61.606 61.800 -0.194 RESID 16 (T): CB 70.614 70.614 72.154 -1.540 RESID 16 (T): H 6.798 6.798 7.469 -0.671 RESID 17 (L): N 130.576 130.576 124.957 5.619 RESID 17 (L): HA 4.786 4.786 5.413 -0.627 RESID 17 (L): CA 53.360 53.360 53.023 0.337 RESID 17 (L): CB 45.303 45.303 45.995 -0.691 RESID 17 (L): H 9.474 9.474 8.528 0.946 RESID 18 (L): N 128.353 128.353 120.951 7.402 RESID 18 (L): HA 4.814 4.814 4.625 0.189 RESID 18 (L): CA 54.527 54.527 54.141 0.386 RESID 18 (L): CB 44.038 44.038 45.905 -1.867 RESID 18 (L): H 8.818 8.818 8.106 0.712 RESID 19 (V): N 117.630 117.630 119.908 -2.278 RESID 19 (V): HA 4.723 4.723 4.570 0.153 RESID 19 (V): CA 58.097 58.097 59.597 -1.500 RESID 19 (V): CB 33.060 33.060 33.199 -0.139 RESID 19 (V): H 8.453 8.453 7.909 0.544 RESID 20 (P): HA 4.052 4.052 4.423 -0.371 RESID 20 (P): CA 66.244 66.244 64.487 1.757 RESID 20 (P): CB 31.738 31.738 32.398 -0.660 RESID 21 (D): HA 4.315 4.315 4.706 -0.391 RESID 21 (D): CA 54.850 54.850 55.751 -0.901 RESID 21 (D): CB 42.022 42.022 41.894 0.128 RESID 22 (G): N 106.832 106.832 104.481 2.351 RESID 22 (G): CA 47.252 47.252 44.863 2.389 RESID 22 (G): H 7.496 7.496 7.682 -0.186 RESID 23 (R): N 115.061 115.061 119.796 -4.735 RESID 23 (R): HA 5.346 5.346 4.590 0.756 RESID 23 (R): CA 52.996 52.996 55.413 -2.417 RESID 23 (R): CB 34.254 34.254 32.450 1.804 RESID 23 (R): H 7.883 7.883 7.965 -0.082 RESID 24 (L): N 127.899 127.899 124.745 3.154 RESID 24 (L): HA 5.380 5.380 4.664 0.716 RESID 24 (L): CA 53.067 53.067 54.372 -1.305 RESID 24 (L): CB 45.975 45.975 44.624 1.351 RESID 24 (L): H 9.178 9.178 8.105 1.073 RESID 25 (A): N 128.627 128.627 127.016 1.611 RESID 25 (A): HA 5.253 5.253 4.614 0.639 RESID 25 (A): CA 49.903 49.903 50.692 -0.789 RESID 25 (A): CB 21.479 21.479 20.850 0.629 RESID 25 (A): H 9.285 9.285 8.332 0.953 RESID 26 (L): N 122.462 122.462 125.800 -3.338 RESID 26 (L): HA 4.721 4.721 4.427 0.294 RESID 26 (L): CA 54.460 54.460 55.692 -1.232 RESID 26 (L): CB 40.440 40.440 41.360 -0.920 RESID 26 (L): H 8.780 8.780 8.739 0.041 RESID 27 (T): N 118.381 118.381 118.589 -0.208 RESID 27 (T): HA 4.003 4.003 4.225 -0.222 RESID 27 (T): CA 63.523 63.523 63.177 0.346 RESID 27 (T): CB 68.499 68.499 69.756 -1.257 RESID 27 (T): H 8.890 8.890 8.469 0.421 RESID 28 (A): N 119.157 119.157 122.890 -3.733 RESID 28 (A): HA 4.245 4.245 4.303 -0.058 RESID 28 (A): CA 52.520 52.520 52.117 0.403 RESID 28 (A): CB 22.603 22.603 19.645 2.958 RESID 28 (A): H 7.552 7.552 7.278 0.274 RESID 29 (L): N 118.420 118.420 124.632 -6.212 RESID 29 (L): HA 5.486 5.486 4.163 1.323 RESID 29 (L): CA 53.939 53.939 55.462 -1.523 RESID 29 (L): CB 44.287 44.287 42.573 1.714 RESID 29 (L): H 8.008 8.008 8.010 -0.002 RESID 30 (H): N 117.771 117.771 121.475 -3.704 RESID 30 (H): HA 5.233 5.233 4.966 0.267 RESID 30 (H): CA 54.100 54.100 54.393 -0.293 RESID 30 (H): CB 34.595 34.595 33.350 1.244 RESID 30 (H): H 8.579 8.579 8.559 0.020 RESID 31 (K): N 125.291 125.291 122.132 3.159 RESID 31 (K): HA 4.822 4.822 4.313 0.509 RESID 31 (K): CA 57.744 57.744 55.549 2.195 RESID 31 (K): CB 34.158 34.158 34.149 0.009 RESID 31 (K): H 9.542 9.542 8.801 0.741 RESID 32 (G): N 110.657 110.657 109.368 1.289 RESID 32 (G): CA 46.179 46.179 44.136 2.042 RESID 32 (G): H 8.734 8.734 7.921 0.813 RESID 33 (K): N 119.230 119.230 120.373 -1.143 RESID 33 (K): HA 5.120 5.120 4.635 0.485 RESID 33 (K): CA 54.426 54.426 54.605 -0.179 RESID 33 (K): CB 37.121 37.121 35.552 1.569 RESID 33 (K): H 7.886 7.886 8.409 -0.523 RESID 34 (D): N 121.332 121.332 121.039 0.293 RESID 34 (D): HA 4.546 4.546 4.669 -0.123 RESID 34 (D): CA 52.177 52.177 52.678 -0.501 RESID 34 (D): CB 40.827 40.827 41.733 -0.906 RESID 34 (D): H 9.153 9.153 8.304 0.849 RESID 35 (Y): N 115.225 115.225 115.836 -0.611 RESID 35 (Y): HA 4.448 4.448 4.309 0.139 RESID 35 (Y): CA 59.552 59.552 59.915 -0.363 RESID 35 (Y): CB 37.710 37.710 37.935 -0.225 RESID 35 (Y): H 8.833 8.833 7.832 1.001 RESID 36 (Q): N 119.307 119.307 119.140 0.167 RESID 36 (Q): HA 4.226 4.226 4.445 -0.219 RESID 36 (Q): CA 54.111 54.111 54.920 -0.809 RESID 36 (Q): CB 29.617 29.617 28.890 0.727 RESID 36 (Q): H 7.969 7.969 7.736 0.233 RESID 37 (G): N 107.990 107.990 108.900 -0.910 RESID 37 (G): CA 45.817 45.817 46.416 -0.599 RESID 37 (G): H 8.183 8.183 8.429 -0.246 RESID 38 (K): N 122.006 122.006 117.641 4.365 RESID 38 (K): HA 4.465 4.465 4.530 -0.065 RESID 38 (K): CA 54.404 54.404 56.587 -2.183 RESID 38 (K): CB 34.126 34.126 33.217 0.909 RESID 38 (K): H 8.644 8.644 7.686 0.958 RESID 39 (P): HA 4.705 4.705 4.541 0.164 RESID 39 (P): CA 63.889 63.889 63.483 0.406 RESID 39 (P): CB 32.917 32.917 30.459 2.458 RESID 40 (M): N 119.492 119.492 122.744 -3.252 RESID 40 (M): HA 4.768 4.768 4.471 0.297 RESID 40 (M): CA 53.101 53.101 55.100 -1.999 RESID 40 (M): CB 30.509 30.509 36.837 -6.328 RESID 40 (M): H 8.782 8.782 7.915 0.867 RESID 41 (F): N 111.715 111.715 121.904 -10.189 RESID 41 (F): HA 5.179 5.179 4.201 0.978 RESID 41 (F): CA 56.816 56.816 57.550 -0.734 RESID 41 (F): CB 41.614 41.614 42.211 -0.597 RESID 41 (F): H 8.972 8.972 8.056 0.916 RESID 42 (Y): N 116.245 116.245 123.027 -6.782 RESID 42 (Y): HA 4.863 4.863 4.565 0.298 RESID 42 (Y): CA 56.522 56.522 55.545 0.977 RESID 42 (Y): CB 41.597 41.597 40.965 0.631 RESID 42 (Y): H 9.607 9.607 8.050 1.557 RESID 43 (V): N 120.036 120.036 124.182 -4.146 RESID 43 (V): HA 4.697 4.697 4.271 0.426 RESID 43 (V): CA 61.821 61.821 60.330 1.491 RESID 43 (V): CB 33.676 33.676 32.896 0.780 RESID 43 (V): H 8.946 8.946 8.680 0.267 RESID 44 (L): N 128.688 128.688 130.946 -2.258 RESID 44 (L): HA 4.807 4.807 4.322 0.485 RESID 44 (L): CA 54.638 54.638 54.258 0.380 RESID 44 (L): CB 40.502 40.502 38.762 1.740 RESID 44 (L): H 8.904 8.904 8.063 0.841 RESID 45 (F): N 115.417 115.417 120.614 -5.197 RESID 45 (F): HA 5.997 5.997 5.199 0.798 RESID 45 (F): CA 55.167 55.167 54.520 0.647 RESID 45 (F): CB 43.712 43.712 42.993 0.719 RESID 45 (F): H 7.680 7.680 8.172 -0.492 RESID 46 (E): N 119.543 119.543 122.229 -2.686 RESID 46 (E): HA 5.140 5.140 4.612 0.528 RESID 46 (E): CA 54.955 54.955 54.501 0.454 RESID 46 (E): CB 33.072 33.072 31.392 1.680 RESID 46 (E): H 9.210 9.210 8.595 0.615 RESID 47 (L): N 127.871 127.871 126.786 1.085 RESID 47 (L): HA 5.695 5.695 4.743 0.952 RESID 47 (L): CA 53.073 53.073 54.446 -1.373 RESID 47 (L): CB 47.358 47.358 41.966 5.392 RESID 47 (L): H 9.138 9.138 8.631 0.507 RESID 48 (T): N 121.524 121.524 123.498 -1.974 RESID 48 (T): HA 5.631 5.631 4.499 1.132 RESID 48 (T): CA 61.022 61.022 61.711 -0.689 RESID 48 (T): CB 71.321 71.321 69.682 1.639 RESID 48 (T): H 9.346 9.346 8.373 0.973 RESID 49 (N): N 121.340 121.340 126.409 -5.069 RESID 49 (N): HA 4.899 4.899 4.688 0.211 RESID 49 (N): CA 51.532 51.532 52.655 -1.123 RESID 49 (N): CB 39.518 39.518 37.710 1.808 RESID 49 (N): H 7.464 7.464 9.075 -1.611 RESID 50 (T): N 117.728 117.728 117.683 0.045 RESID 50 (T): HA 4.829 4.829 4.217 0.612 RESID 50 (T): CA 60.820 60.820 63.922 -3.102 RESID 50 (T): CB 67.094 67.094 68.889 -1.795 RESID 50 (T): H 8.412 8.412 8.274 0.138 RESID 51 (T): N 111.759 111.759 115.224 -3.465 RESID 51 (T): HA 4.811 4.811 4.218 0.593 RESID 51 (T): CA 61.545 61.545 62.351 -0.806 RESID 51 (T): CB 71.102 71.102 70.092 1.010 RESID 51 (T): H 7.893 7.893 7.642 0.251 RESID 52 (E): N 113.104 113.104 118.207 -5.103 RESID 52 (E): HA 4.293 4.293 4.456 -0.163 RESID 52 (E): CA 55.785 55.785 55.661 0.124 RESID 52 (E): CB 30.000 30.000 30.204 -0.204 RESID 52 (E): H 8.429 8.429 8.567 -0.138 RESID 53 (K): N 117.761 117.761 119.909 -2.148 RESID 53 (K): HA 4.734 4.734 4.676 0.058 RESID 53 (K): CA 54.257 54.257 54.447 -0.190 RESID 53 (K): CB 36.559 36.559 34.334 2.225 RESID 53 (K): H 8.082 8.082 7.556 0.526 RESID 54 (T): N 117.683 117.683 115.466 2.217 RESID 54 (T): HA 4.148 4.148 4.498 -0.350 RESID 54 (T): CA 64.263 64.263 61.563 2.700 RESID 54 (T): H 8.456 8.456 8.436 0.020 RESID 55 (Q): N 120.501 120.501 120.512 -0.011 RESID 55 (Q): HA 4.706 4.706 4.134 0.572 RESID 55 (Q): CA 53.329 53.329 55.561 -2.232 RESID 55 (Q): CB 31.772 31.772 29.227 2.546 RESID 55 (Q): H 7.808 7.808 7.890 -0.082 RESID 56 (N): N 119.770 119.770 117.047 2.723 RESID 56 (N): HA 4.758 4.758 4.807 -0.049 RESID 56 (N): CA 54.054 54.054 54.869 -0.815 RESID 56 (N): CB 40.984 40.984 39.133 1.851 RESID 56 (N): H 8.867 8.867 8.489 0.378 RESID 57 (I): N 126.827 126.827 118.700 8.127 RESID 57 (I): HA 3.194 3.194 4.219 -1.025 RESID 57 (I): CA 67.562 67.562 63.385 4.178 RESID 57 (I): CB 37.098 37.098 38.581 -1.483 RESID 57 (I): H 8.527 8.527 7.960 0.567 RESID 58 (Q): N 118.287 118.287 121.154 -2.867 RESID 58 (Q): HA 3.723 3.723 4.130 -0.407 RESID 58 (Q): CA 60.514 60.514 59.210 1.304 RESID 58 (Q): CB 27.790 27.790 28.413 -0.623 RESID 58 (Q): H 7.916 7.916 8.408 -0.492 RESID 59 (L): N 115.970 115.970 118.978 -3.008 RESID 59 (L): HA 3.948 3.948 4.167 -0.219 RESID 59 (L): CA 57.705 57.705 57.234 0.471 RESID 59 (L): CB 41.181 41.181 41.456 -0.275 RESID 59 (L): H 8.114 8.114 7.911 0.203 RESID 60 (M): N 118.876 118.876 118.337 0.539 RESID 60 (M): HA 3.433 3.433 4.254 -0.821 RESID 60 (M): CA 60.831 60.831 57.454 3.377 RESID 60 (M): CB 33.127 33.127 34.288 -1.161 RESID 60 (M): H 7.990 7.990 8.238 -0.248 RESID 61 (I): N 115.402 115.402 120.796 -5.394 RESID 61 (I): HA 3.458 3.458 3.910 -0.452 RESID 61 (I): CA 63.751 63.751 64.032 -0.281 RESID 61 (I): CB 35.812 35.812 36.510 -0.698 RESID 61 (I): H 7.914 7.914 8.096 -0.182 RESID 62 (Q): N 114.407 114.407 115.390 -0.983 RESID 62 (Q): HA 4.068 4.068 4.165 -0.097 RESID 62 (Q): CA 57.900 57.900 57.657 0.243 RESID 62 (Q): CB 28.576 28.576 28.747 -0.171 RESID 62 (Q): H 7.890 7.890 7.642 0.248 RESID 63 (S): N 112.761 112.761 111.338 1.423 RESID 63 (S): HA 4.107 4.107 4.524 -0.417 RESID 63 (S): CA 61.235 61.235 58.251 2.985 RESID 63 (S): CB 63.320 63.320 63.943 -0.623 RESID 63 (S): H 7.570 7.570 7.938 -0.368 RESID 64 (F): N 117.901 117.901 119.981 -2.080 RESID 64 (F): HA 3.456 3.456 4.702 -1.246 RESID 64 (F): CA 63.826 63.826 58.412 5.414 RESID 64 (F): CB 40.647 40.647 40.438 0.208 RESID 64 (F): H 7.456 7.456 7.402 0.054 RESID 65 (M): N 117.747 117.747 115.680 2.067 RESID 65 (M): HA 4.975 4.975 5.052 -0.077 RESID 65 (M): CA 54.753 54.753 55.406 -0.653 RESID 65 (M): CB 37.189 37.189 35.075 2.114 RESID 65 (M): H 8.172 8.172 7.699 0.473 RESID 66 (E): N 124.224 124.224 119.715 4.509 RESID 66 (E): HA 4.351 4.351 4.531 -0.180 RESID 66 (E): CA 54.433 54.433 55.028 -0.595 RESID 66 (E): CB 33.294 33.294 33.298 -0.004 RESID 66 (E): H 8.564 8.564 8.121 0.443 RESID 67 (V): N 126.029 126.029 126.261 -0.232 RESID 67 (V): HA 4.434 4.434 4.037 0.397 RESID 67 (V): CA 60.792 60.792 61.626 -0.834 RESID 67 (V): CB 33.862 33.862 32.491 1.371 RESID 67 (V): H 7.974 7.974 8.339 -0.365 RESID 68 (S): N 118.914 118.914 120.039 -1.125 RESID 68 (S): HA 5.135 5.135 4.512 0.623 RESID 68 (S): CA 57.455 57.455 57.723 -0.268 RESID 68 (S): CB 67.691 67.691 65.510 2.181 RESID 68 (S): H 8.899 8.899 8.416 0.483 RESID 69 (Q): N 113.036 113.036 118.872 -5.836 RESID 69 (Q): HA 4.610 4.610 3.839 0.771 RESID 69 (Q): CA 56.376 56.376 56.655 -0.279 RESID 69 (Q): CB 35.685 35.685 28.206 7.479 RESID 69 (Q): H 8.287 8.287 8.071 0.216 RESID 70 (T): N 115.321 115.321 120.420 -5.099 RESID 70 (T): HA 4.510 4.510 4.494 0.016 RESID 70 (T): CA 62.228 62.228 63.833 -1.605 RESID 70 (T): CB 69.190 69.190 69.606 -0.416 RESID 70 (T): H 8.393 8.393 8.537 -0.144 RESID 71 (V): N 124.536 124.536 123.787 0.749 RESID 71 (V): HA 3.983 3.983 4.189 -0.206 RESID 71 (V): CA 61.379 61.379 63.006 -1.627 RESID 71 (V): CB 34.505 34.505 32.785 1.720 RESID 71 (V): H 8.716 8.716 8.509 0.207 RESID 72 (H): HA 4.253 4.253 4.576 -0.323 RESID 72 (H): CA 55.959 55.959 55.649 0.310 RESID 72 (H): CB 27.537 27.537 27.494 0.043 RESID 73 (G): N 101.723 101.723 107.926 -6.203 RESID 73 (G): CA 45.529 45.529 45.733 -0.204 RESID 73 (G): H 8.407 8.407 7.884 0.523 RESID 74 (K): N 119.652 119.652 117.372 2.280 RESID 74 (K): HA 4.506 4.506 4.386 0.120 RESID 74 (K): CA 54.335 54.335 55.672 -1.337 RESID 74 (K): CB 35.167 35.167 35.081 0.086 RESID 74 (K): H 7.594 7.594 7.710 -0.116 RESID 75 (A): N 126.103 126.103 123.706 2.397 RESID 75 (A): HA 4.163 4.163 4.330 -0.167 RESID 75 (A): CA 52.616 52.616 52.995 -0.379 RESID 75 (A): CB 19.103 19.103 19.037 0.066 RESID 75 (A): H 8.461 8.461 8.413 0.048 RESID 76 (Q): N 122.907 122.907 120.717 2.190 RESID 76 (Q): HA 4.424 4.424 4.524 -0.100 RESID 76 (Q): CA 54.344 54.344 53.993 0.351 RESID 76 (Q): CB 31.224 31.224 32.230 -1.006 RESID 76 (Q): H 8.755 8.755 8.393 0.362 RESID 77 (N): N 123.222 123.222 117.507 5.715 RESID 77 (N): HA 4.631 4.631 4.896 -0.265 RESID 77 (N): CA 53.665 53.665 52.064 1.601 RESID 77 (N): CB 37.800 37.800 37.989 -0.188 RESID 77 (N): H 8.604 8.604 8.539 0.065 RESID 78 (L): N 120.379 120.379 123.896 -3.517 RESID 78 (L): HA 4.462 4.462 4.428 0.034 RESID 78 (L): CA 54.399 54.399 55.416 -1.018 RESID 78 (L): CB 40.109 40.109 40.972 -0.863 RESID 78 (L): H 8.385 8.385 8.222 0.163 RESID 79 (Q): N 119.736 119.736 121.782 -2.046 RESID 79 (Q): HA 4.351 4.351 4.672 -0.321 RESID 79 (Q): CA 54.189 54.189 53.779 0.410 RESID 79 (Q): CB 30.978 30.978 31.761 -0.783 RESID 79 (Q): H 9.012 9.012 7.947 1.065 RESID 80 (Y): N 121.366 121.366 121.662 -0.296 RESID 80 (Y): HA 4.407 4.407 4.562 -0.155 RESID 80 (Y): CA 57.706 57.706 59.656 -1.950 RESID 80 (Y): CB 39.071 39.071 38.534 0.537 RESID 80 (Y): H 8.108 8.108 8.630 -0.522 RESID 81 (A): N 130.881 130.881 131.786 -0.905 RESID 81 (A): HA 4.293 4.293 4.293 -0.000 RESID 81 (A): CA 50.563 50.563 51.483 -0.920 RESID 81 (A): CB 20.178 20.178 18.938 1.240 RESID 81 (A): H 7.087 7.087 8.269 -1.182 RESID 82 (V): N 121.155 121.155 124.835 -3.680 RESID 82 (V): HA 3.621 3.621 4.050 -0.429 RESID 82 (V): CA 63.290 63.290 63.356 -0.066 RESID 82 (V): CB 31.566 31.566 32.949 -1.383 RESID 82 (V): H 8.741 8.741 8.373 0.368 RESID 83 (L): N 126.312 126.312 122.499 3.813 RESID 83 (L): HA 4.675 4.675 4.954 -0.279 RESID 83 (L): CA 53.754 53.754 53.662 0.092 RESID 83 (L): CB 45.358 45.358 44.505 0.854 RESID 83 (L): H 8.186 8.186 7.785 0.401 RESID 84 (T): N 111.971 111.971 111.683 0.288 RESID 84 (T): HA 4.271 4.271 4.174 0.097 RESID 84 (T): CA 61.429 61.429 63.983 -2.554 RESID 84 (T): CB 69.548 69.548 69.232 0.316 RESID 84 (T): H 8.562 8.562 8.322 0.240 RESID 85 (D): N 120.660 120.660 119.514 1.146 RESID 85 (D): HA 4.423 4.423 4.746 -0.323 RESID 85 (D): CA 53.912 53.912 53.122 0.790 RESID 85 (D): CB 41.526 41.526 43.441 -1.915 RESID 85 (D): H 8.230 8.230 7.938 0.292 RESID 86 (S): N 111.879 111.879 117.519 -5.640 RESID 86 (S): HA 4.760 4.760 4.942 -0.182 RESID 86 (S): CA 55.841 55.841 55.280 0.561 RESID 86 (S): CB 65.439 65.439 65.751 -0.312 RESID 86 (S): H 8.491 8.491 8.562 -0.071 RESID 87 (P): HA 4.264 4.264 4.238 0.026 RESID 87 (P): CA 63.136 63.136 64.015 -0.879 RESID 87 (P): CB 31.420 31.420 31.479 -0.059 RESID 88 (F): N 114.380 114.380 117.730 -3.350 RESID 88 (F): HA 4.850 4.850 4.724 0.126 RESID 88 (F): CA 55.237 55.237 55.264 -0.027 RESID 88 (F): CB 38.836 38.836 37.013 1.823 RESID 88 (F): H 7.530 7.530 7.259 0.271 RESID 89 (Q): N 120.034 120.034 121.196 -1.162 RESID 89 (Q): HA 3.508 3.508 3.962 -0.454 RESID 89 (Q): CA 59.421 59.421 59.209 0.213 RESID 89 (Q): CB 29.214 29.214 28.339 0.875 RESID 89 (Q): H 7.159 7.159 7.676 -0.517 RESID 90 (D): N 113.912 113.912 115.691 -1.779 RESID 90 (D): HA 4.191 4.191 4.482 -0.291 RESID 90 (D): CA 56.751 56.751 56.368 0.383 RESID 90 (D): CB 39.127 39.127 40.755 -1.627 RESID 90 (D): H 8.613 8.613 8.691 -0.078 RESID 91 (K): N 117.511 117.511 117.233 0.278 RESID 91 (K): HA 4.037 4.037 4.209 -0.172 RESID 91 (K): CA 58.560 58.560 57.291 1.269 RESID 91 (K): CB 34.402 34.402 33.158 1.244 RESID 91 (K): H 7.255 7.255 7.787 -0.532 RESID 92 (L): N 120.101 120.101 121.227 -1.126 RESID 92 (L): HA 4.192 4.192 4.087 0.105 RESID 92 (L): CA 57.164 57.164 57.638 -0.474 RESID 92 (L): CB 42.008 42.008 41.985 0.023 RESID 92 (L): H 8.073 8.073 8.025 0.048 RESID 93 (D): N 119.083 119.083 118.152 0.931 RESID 93 (D): HA 4.303 4.303 4.441 -0.138 RESID 93 (D): CA 56.796 56.796 56.771 0.025 RESID 93 (D): CB 40.124 40.124 40.175 -0.050 RESID 93 (D): H 8.623 8.623 7.787 0.836 RESID 94 (R): N 114.229 114.229 119.507 -5.278 RESID 94 (R): HA 4.255 4.255 3.980 0.275 RESID 94 (R): CA 56.670 56.670 58.945 -2.275 RESID 94 (R): CB 29.763 29.763 29.623 0.140 RESID 94 (R): H 7.090 7.090 7.289 -0.199 RESID 95 (L): N 114.999 114.999 117.058 -2.059 RESID 95 (L): HA 3.867 3.867 3.995 -0.128 RESID 95 (L): CA 57.695 57.695 57.408 0.286 RESID 95 (L): CB 41.667 41.667 41.238 0.429 RESID 95 (L): H 7.586 7.586 7.482 0.104 RESID 96 (A): N 114.369 114.369 117.600 -3.231 RESID 96 (A): HA 4.337 4.337 4.353 -0.016 RESID 96 (A): CA 51.941 51.941 51.228 0.713 RESID 96 (A): CB 19.587 19.587 18.430 1.157 RESID 96 (A): H 6.963 6.963 7.363 -0.400 RESID 97 (D): N 118.557 118.557 118.632 -0.075 RESID 97 (D): HA 4.720 4.720 4.830 -0.110 RESID 97 (D): CA 53.723 53.723 52.902 0.821 RESID 97 (D): CB 42.898 42.898 44.387 -1.489 RESID 97 (D): H 7.640 7.640 8.067 -0.427 RESID 98 (E): N 115.138 115.138 118.014 -2.876 RESID 98 (E): HA 4.932 4.932 4.778 0.154 RESID 98 (E): CA 54.499 54.499 55.911 -1.412 RESID 98 (E): CB 31.990 31.990 31.613 0.377 RESID 98 (E): H 8.202 8.202 8.409 -0.207 RESID 99 (I): N 117.154 117.154 115.254 1.900 RESID 99 (I): HA 4.581 4.581 4.506 0.075 RESID 99 (I): CA 58.233 58.233 59.069 -0.836 RESID 99 (I): CB 41.741 41.741 39.484 2.256 RESID 99 (I): H 9.169 9.169 8.041 1.128 RESID 100 (N): N 128.798 128.798 118.269 10.529 RESID 100 (N): HA 4.769 4.769 5.189 -0.420 RESID 100 (N): CA 52.778 52.778 50.687 2.091 RESID 100 (N): CB 37.750 37.750 40.012 -2.262 RESID 100 (N): H 9.529 9.529 8.793 0.736 RESID 101 (P): HA 3.880 3.880 4.920 -1.040 RESID 101 (P): CA 64.788 64.788 63.372 1.416 RESID 101 (P): CB 31.572 31.572 30.903 0.669 RESID 102 (G): N 113.286 113.286 114.224 -0.938 RESID 102 (G): CA 45.541 45.541 44.955 0.587 RESID 102 (G): H 9.296 9.296 8.400 0.896 RESID 103 (E): N 121.918 121.918 119.851 2.067 RESID 103 (E): HA 4.334 4.334 4.708 -0.374 RESID 103 (E): CA 56.048 56.048 54.454 1.594 RESID 103 (E): CB 32.046 32.046 32.572 -0.526 RESID 103 (E): H 7.990 7.990 7.678 0.312 RESID 104 (T): N 117.994 117.994 117.014 0.980 RESID 104 (T): HA 5.633 5.633 4.569 1.064 RESID 104 (T): CA 61.439 61.439 61.502 -0.063 RESID 104 (T): CB 70.799 70.799 67.692 3.107 RESID 104 (T): H 8.274 8.274 8.423 -0.149 RESID 105 (I): N 121.147 121.147 123.738 -2.591 RESID 105 (I): HA 4.661 4.661 4.589 0.072 RESID 105 (I): CA 57.957 57.957 58.678 -0.721 RESID 105 (I): CB 43.159 43.159 40.994 2.165 RESID 105 (I): H 9.287 9.287 7.754 1.533 RESID 106 (Q): N 120.172 120.172 116.932 3.240 RESID 106 (Q): HA 5.051 5.051 4.412 0.639 RESID 106 (Q): CA 54.356 54.356 53.879 0.477 RESID 106 (Q): CB 29.428 29.428 31.418 -1.990 RESID 106 (Q): H 8.187 8.187 8.084 0.103 RESID 107 (G): N 107.295 107.295 104.640 2.655 RESID 107 (G): CA 43.450 43.450 44.929 -1.480 RESID 107 (G): H 7.603 7.603 8.179 -0.576 RESID 108 (A): N 118.777 118.777 119.800 -1.023 RESID 108 (A): HA 5.381 5.381 5.161 0.220 RESID 108 (A): CA 50.255 50.255 50.553 -0.298 RESID 108 (A): CB 23.229 23.229 22.045 1.184 RESID 108 (A): H 7.070 7.070 7.735 -0.665 RESID 109 (Y): N 119.503 119.503 118.803 0.700 RESID 109 (Y): HA 4.974 4.974 4.901 0.073 RESID 109 (Y): CA 53.835 53.835 55.674 -1.839 RESID 109 (Y): CB 43.864 43.864 41.340 2.524 RESID 109 (Y): H 8.826 8.826 8.476 0.350 RESID 110 (P): HA 4.698 4.698 4.919 -0.221 RESID 110 (P): CA 59.900 59.900 62.745 -2.845 RESID 110 (P): CB 32.590 32.590 31.733 0.857 RESID 111 (Y): N 121.125 121.125 124.026 -2.901 RESID 111 (Y): HA 4.635 4.635 5.060 -0.425 RESID 111 (Y): CA 56.766 56.766 56.601 0.165 RESID 111 (Y): CB 41.651 41.651 41.038 0.613 RESID 111 (Y): H 8.549 8.549 8.347 0.202 RESID 112 (E): N 120.209 120.209 121.439 -1.230 RESID 112 (E): HA 4.053 4.053 4.327 -0.274 RESID 112 (E): CA 55.527 55.527 56.892 -1.365 RESID 112 (E): CB 30.690 30.690 29.787 0.903 RESID 112 (E): H 8.684 8.684 8.913 -0.229 RESID 113 (F): N 120.239 120.239 125.710 -5.471 RESID 113 (F): HA 4.184 4.184 4.524 -0.340 RESID 113 (F): CA 61.112 61.112 57.907 3.205 RESID 113 (F): CB 39.856 39.856 39.249 0.607 RESID 113 (F): H 7.304 7.304 8.364 -1.060 RESID 114 (I): N 118.751 118.751 119.740 -0.989 RESID 114 (I): HA 4.056 4.056 3.664 0.392 RESID 114 (I): CA 64.556 64.556 64.180 0.376 RESID 114 (I): CB 37.905 37.905 37.521 0.384 RESID 114 (I): H 8.087 8.087 7.981 0.106 RESID 115 (N): N 114.845 114.845 117.128 -2.283 RESID 115 (N): HA 4.717 4.717 4.625 0.092 RESID 115 (N): CA 52.000 52.000 52.877 -0.876 RESID 115 (N): CB 40.457 40.457 37.677 2.780 RESID 115 (N): H 8.469 8.469 8.095 0.374 RESID 116 (E): N 125.239 125.239 119.718 5.521 RESID 116 (E): HA 2.482 2.482 3.354 -0.872 RESID 116 (E): CA 57.294 57.294 58.830 -1.536 RESID 116 (E): CB 29.030 29.030 28.986 0.044 RESID 116 (E): H 9.265 9.265 7.845 1.420 RESID 117 (N): N 115.333 115.333 114.067 1.266 RESID 117 (N): HA 4.607 4.607 4.558 0.049 RESID 117 (N): CA 53.084 53.084 53.843 -0.759 RESID 117 (N): CB 39.189 39.189 38.721 0.468 RESID 117 (N): H 8.177 8.177 8.304 -0.127 RESID 118 (K): N 118.115 118.115 120.371 -2.256 RESID 118 (K): HA 4.720 4.720 4.677 0.043 RESID 118 (K): CA 52.858 52.858 52.840 0.018 RESID 118 (K): CB 34.130 34.130 32.156 1.974 RESID 118 (K): H 7.131 7.131 7.856 -0.725 RESID 119 (P): HA 4.374 4.374 4.276 0.098 RESID 119 (P): CA 62.414 62.414 62.551 -0.137 RESID 119 (P): CB 33.189 33.189 32.342 0.847 RESID 120 (V): N 121.881 121.881 119.213 2.668 RESID 120 (V): HA 4.128 4.128 3.982 0.146 RESID 120 (V): CA 61.730 61.730 60.606 1.124 RESID 120 (V): CB 33.590 33.590 32.212 1.378 RESID 120 (V): H 8.969 8.969 8.179 0.790 RESID 121 (H): N 124.718 124.718 128.290 -3.572 RESID 121 (H): HA 4.813 4.813 4.504 0.309 RESID 121 (H): CA 55.260 55.260 54.496 0.764 RESID 121 (H): CB 30.080 30.080 28.743 1.337 RESID 121 (H): H 8.936 8.936 8.680 0.256 RESID 122 (F): N 124.491 124.491 127.462 -2.971 RESID 122 (F): HA 4.387 4.387 4.390 -0.003 RESID 122 (F): CA 56.676 56.676 58.505 -1.829 RESID 122 (F): CB 41.204 41.204 37.388 3.816 RESID 122 (F): H 8.926 8.926 7.979 0.947 RESID 123 (K): N 120.406 120.406 121.060 -0.654 RESID 123 (K): HA 4.491 4.491 4.311 0.180 RESID 123 (K): CA 54.386 54.386 55.202 -0.816 RESID 123 (K): CB 35.798 35.798 34.975 0.823 RESID 123 (K): H 8.355 8.355 7.660 0.695 RESID 124 (F): N 120.066 120.066 115.187 4.879 RESID 124 (F): HA 5.526 5.526 5.255 0.271 RESID 124 (F): CA 56.522 56.522 57.138 -0.616 RESID 124 (F): CB 41.736 41.736 42.642 -0.905 RESID 124 (F): H 8.202 8.202 7.644 0.558 RESID 125 (R): N 120.944 120.944 118.179 2.765 RESID 125 (R): HA 4.653 4.653 4.058 0.595 RESID 125 (R): CA 55.400 55.400 57.227 -1.827 RESID 125 (R): CB 33.254 33.254 30.367 2.887 RESID 125 (R): H 8.873 8.873 8.701 0.172 RESID 126 (D): N 110.695 110.695 118.539 -7.844 RESID 126 (D): HA 4.677 4.677 4.700 -0.023 RESID 126 (D): H 8.204 8.204 8.478 -0.274 RESID 127 (R): HA 4.349 4.349 4.405 -0.056 RESID 127 (R): CA 54.368 54.368 55.559 -1.191 RESID 127 (R): CB 31.812 31.812 28.239 3.573 RESID 130 (S): N 111.054 111.054 112.766 -1.712 RESID 130 (S): HA 4.112 4.112 4.646 -0.534 RESID 130 (S): CA 58.364 58.364 57.448 0.916 RESID 130 (S): CB 63.493 63.493 64.945 -1.452 RESID 130 (S): H 7.687 7.687 7.835 -0.148 RESID 131 (L): HA 4.352 4.352 4.689 -0.337 RESID 131 (L): CA 54.468 54.468 55.409 -0.941 RESID 131 (L): CB 41.982 41.982 42.362 -0.380 RESID 132 (D): N 119.611 119.611 120.801 -1.190 RESID 132 (D): HA 4.545 4.545 4.757 -0.212 RESID 132 (D): CA 54.078 54.078 52.787 1.291 RESID 132 (D): CB 42.334 42.334 42.722 -0.389 RESID 132 (D): H 8.098 8.098 7.638 0.459 RESID 133 (E): HA 4.373 4.373 4.322 0.051 RESID 133 (E): CA 54.400 54.400 55.996 -1.597 RESID 133 (E): CB 29.351 29.351 29.988 -0.636 RESID 134 (P): HA 4.324 4.324 4.509 -0.185 RESID 134 (P): CA 63.209 63.209 62.222 0.987 RESID 134 (P): CB 32.108 32.108 32.429 -0.321 RESID 135 (I): N 118.841 118.841 117.506 1.335 RESID 135 (I): HA 3.940 3.940 3.863 0.077 RESID 135 (I): CA 61.885 61.885 62.971 -1.086 RESID 135 (I): CB 39.231 39.231 38.540 0.691 RESID 135 (I): H 8.616 8.616 8.541 0.075 RESID 136 (A): N 116.964 116.964 117.373 -0.409 RESID 136 (A): HA 4.489 4.489 4.616 -0.127 RESID 136 (A): CA 51.399 51.399 51.664 -0.266 RESID 136 (A): CB 23.733 23.733 20.741 2.992 RESID 136 (A): H 7.498 7.498 7.731 -0.233 RESID 137 (S): N 111.352 111.352 112.614 -1.262 RESID 137 (S): HA 5.311 5.311 5.013 0.298 RESID 137 (S): CA 57.052 57.052 58.017 -0.965 RESID 137 (S): CB 66.300 66.300 65.816 0.484 RESID 137 (S): H 8.301 8.301 8.370 -0.069 RESID 138 (E): N 120.270 120.270 119.883 0.387 RESID 138 (E): HA 4.471 4.471 4.384 0.087 RESID 138 (E): CA 56.529 56.529 56.653 -0.124 RESID 138 (E): CB 34.325 34.325 33.400 0.925 RESID 138 (E): H 9.008 9.008 8.653 0.355 RESID 139 (E): N 124.822 124.822 122.948 1.874 RESID 139 (E): HA 5.147 5.147 4.071 1.076 RESID 139 (E): CA 54.777 54.777 56.558 -1.781 RESID 139 (E): CB 30.980 30.980 30.057 0.923 RESID 139 (E): H 8.647 8.647 8.411 0.236 RESID 140 (I): N 124.822 124.822 126.216 -1.394 RESID 140 (I): HA 4.233 4.233 4.342 -0.109 RESID 140 (I): CA 61.156 61.156 60.523 0.633 RESID 140 (I): CB 41.994 41.994 42.046 -0.052 RESID 140 (I): H 9.209 9.209 7.900 1.309 RESID 141 (T): N 124.142 124.142 121.540 2.602 RESID 141 (T): HA 4.241 4.241 4.472 -0.231 RESID 141 (T): CA 62.843 62.843 60.932 1.911 RESID 141 (T): CB 68.621 68.621 68.286 0.335 RESID 141 (T): H 8.659 8.659 8.466 0.193 RESID 142 (I): N 129.932 129.932 129.554 0.378 RESID 142 (I): HA 3.894 3.894 4.460 -0.566 RESID 142 (I): CA 61.555 61.555 61.470 0.085 RESID 142 (I): CB 37.917 37.917 38.789 -0.872 RESID 142 (I): H 8.761 8.761 8.455 0.306 N HA C CA CB H RESID 3 (E): 0.572 0.103 ----- -0.253 1.201 0.221 RESID 4 (V): 4.432 -0.110 ----- -0.267 -0.006 0.401 RESID 5 (L): 1.859 -0.331 ----- 0.424 -0.344 -0.006 RESID 6 (A): -1.962 0.249 ----- -0.268 1.870 -0.607 RESID 7 (T): 3.163 0.273 ----- -1.413 2.776 -0.135 RESID 8 (S): 2.893 0.336 ----- -1.352 0.599 0.222 RESID 9 (I): -3.729 -0.229 ----- 0.207 0.590 -0.464 RESID 10 (G): -0.546 ----- ----- 0.705 ----- -0.200 RESID 11 (T): -2.101 -0.055 ----- -1.720 1.903 0.662 RESID 12 (Y): -5.554 0.176 ----- 0.126 1.653 -0.205 RESID 13 (E): -1.036 -0.086 ----- -1.399 0.612 -0.893 RESID 14 (N): 6.018 -0.253 ----- 0.138 -0.097 0.301 RESID 15 (R): -5.364 -0.198 ----- -0.334 -0.765 -0.073 RESID 16 (T): -0.171 0.181 ----- -0.194 -1.540 -0.671 RESID 17 (L): 5.619 -0.627 ----- 0.337 -0.691 0.946 RESID 18 (L): 7.402 0.189 ----- 0.386 -1.867 0.712 RESID 19 (V): -2.278 0.153 ----- -1.500 -0.139 0.544 RESID 20 (P): ----- -0.371 ----- 1.757 -0.660 ----- RESID 21 (D): ----- -0.391 ----- -0.901 0.128 ----- RESID 22 (G): 2.351 ----- ----- 2.389 ----- -0.186 RESID 23 (R): -4.735 0.756 ----- -2.417 1.804 -0.082 RESID 24 (L): 3.154 0.716 ----- -1.305 1.351 1.073 RESID 25 (A): 1.611 0.639 ----- -0.789 0.629 0.953 RESID 26 (L): -3.338 0.294 ----- -1.232 -0.920 0.041 RESID 27 (T): -0.208 -0.222 ----- 0.346 -1.257 0.421 RESID 28 (A): -3.733 -0.058 ----- 0.403 2.958 0.274 RESID 29 (L): -6.212 1.323 ----- -1.523 1.714 -0.002 RESID 30 (H): -3.704 0.267 ----- -0.293 1.244 0.020 RESID 31 (K): 3.159 0.509 ----- 2.195 0.009 0.741 RESID 32 (G): 1.289 ----- ----- 2.042 ----- 0.813 RESID 33 (K): -1.143 0.485 ----- -0.179 1.569 -0.523 RESID 34 (D): 0.293 -0.123 ----- -0.501 -0.906 0.849 RESID 35 (Y): -0.611 0.139 ----- -0.363 -0.225 1.001 RESID 36 (Q): 0.167 -0.219 ----- -0.809 0.727 0.233 RESID 37 (G): -0.910 ----- ----- -0.599 ----- -0.246 RESID 38 (K): 4.365 -0.065 ----- -2.183 0.909 0.958 RESID 39 (P): ----- 0.164 ----- 0.406 2.458 ----- RESID 40 (M): -3.252 0.297 ----- -1.999 -6.328 0.867 RESID 41 (F): -10.189 0.978 ----- -0.734 -0.597 0.916 RESID 42 (Y): -6.782 0.298 ----- 0.977 0.631 1.557 RESID 43 (V): -4.146 0.426 ----- 1.491 0.780 0.267 RESID 44 (L): -2.258 0.485 ----- 0.380 1.740 0.841 RESID 45 (F): -5.197 0.798 ----- 0.647 0.719 -0.492 RESID 46 (E): -2.686 0.528 ----- 0.454 1.680 0.615 RESID 47 (L): 1.085 0.952 ----- -1.373 5.392 0.507 RESID 48 (T): -1.974 1.132 ----- -0.689 1.639 0.973 RESID 49 (N): -5.069 0.211 ----- -1.123 1.808 -1.611 RESID 50 (T): 0.045 0.612 ----- -3.102 -1.795 0.138 RESID 51 (T): -3.465 0.593 ----- -0.806 1.010 0.251 RESID 52 (E): -5.103 -0.163 ----- 0.124 -0.204 -0.138 RESID 53 (K): -2.148 0.058 ----- -0.190 2.225 0.526 RESID 54 (T): 2.217 -0.350 ----- 2.700 ----- 0.020 RESID 55 (Q): -0.011 0.572 ----- -2.232 2.546 -0.082 RESID 56 (N): 2.723 -0.049 ----- -0.815 1.851 0.378 RESID 57 (I): 8.127 -1.025 ----- 4.178 -1.483 0.567 RESID 58 (Q): -2.867 -0.407 ----- 1.304 -0.623 -0.492 RESID 59 (L): -3.008 -0.219 ----- 0.471 -0.275 0.203 RESID 60 (M): 0.539 -0.821 ----- 3.377 -1.161 -0.248 RESID 61 (I): -5.394 -0.452 ----- -0.281 -0.698 -0.182 RESID 62 (Q): -0.983 -0.097 ----- 0.243 -0.171 0.248 RESID 63 (S): 1.423 -0.417 ----- 2.985 -0.623 -0.368 RESID 64 (F): -2.080 -1.246 ----- 5.414 0.208 0.054 RESID 65 (M): 2.067 -0.077 ----- -0.653 2.114 0.473 RESID 66 (E): 4.509 -0.180 ----- -0.595 -0.004 0.443 RESID 67 (V): -0.232 0.397 ----- -0.834 1.371 -0.365 RESID 68 (S): -1.125 0.623 ----- -0.268 2.181 0.483 RESID 69 (Q): -5.836 0.771 ----- -0.279 7.479 0.216 RESID 70 (T): -5.099 0.016 ----- -1.605 -0.416 -0.144 RESID 71 (V): 0.749 -0.206 ----- -1.627 1.720 0.207 RESID 72 (H): ----- -0.323 ----- 0.310 0.043 ----- RESID 73 (G): -6.203 ----- ----- -0.204 ----- 0.523 RESID 74 (K): 2.280 0.120 ----- -1.337 0.086 -0.116 RESID 75 (A): 2.397 -0.167 ----- -0.379 0.066 0.048 RESID 76 (Q): 2.190 -0.100 ----- 0.351 -1.006 0.362 RESID 77 (N): 5.715 -0.265 ----- 1.601 -0.188 0.065 RESID 78 (L): -3.517 0.034 ----- -1.018 -0.863 0.163 RESID 79 (Q): -2.046 -0.321 ----- 0.410 -0.783 1.065 RESID 80 (Y): -0.296 -0.155 ----- -1.950 0.537 -0.522 RESID 81 (A): -0.905 -0.000 ----- -0.920 1.240 -1.182 RESID 82 (V): -3.680 -0.429 ----- -0.066 -1.383 0.368 RESID 83 (L): 3.813 -0.279 ----- 0.092 0.854 0.401 RESID 84 (T): 0.288 0.097 ----- -2.554 0.316 0.240 RESID 85 (D): 1.146 -0.323 ----- 0.790 -1.915 0.292 RESID 86 (S): -5.640 -0.182 ----- 0.561 -0.312 -0.071 RESID 87 (P): ----- 0.026 ----- -0.879 -0.059 ----- RESID 88 (F): -3.350 0.126 ----- -0.027 1.823 0.271 RESID 89 (Q): -1.162 -0.454 ----- 0.213 0.875 -0.517 RESID 90 (D): -1.779 -0.291 ----- 0.383 -1.627 -0.078 RESID 91 (K): 0.278 -0.172 ----- 1.269 1.244 -0.532 RESID 92 (L): -1.126 0.105 ----- -0.474 0.023 0.048 RESID 93 (D): 0.931 -0.138 ----- 0.025 -0.050 0.836 RESID 94 (R): -5.278 0.275 ----- -2.275 0.140 -0.199 RESID 95 (L): -2.059 -0.128 ----- 0.286 0.429 0.104 RESID 96 (A): -3.231 -0.016 ----- 0.713 1.157 -0.400 RESID 97 (D): -0.075 -0.110 ----- 0.821 -1.489 -0.427 RESID 98 (E): -2.876 0.154 ----- -1.412 0.377 -0.207 RESID 99 (I): 1.900 0.075 ----- -0.836 2.256 1.128 RESID 100 (N): 10.529 -0.420 ----- 2.091 -2.262 0.736 RESID 101 (P): ----- -1.040 ----- 1.416 0.669 ----- RESID 102 (G): -0.938 ----- ----- 0.587 ----- 0.896 RESID 103 (E): 2.067 -0.374 ----- 1.594 -0.526 0.312 RESID 104 (T): 0.980 1.064 ----- -0.063 3.107 -0.149 RESID 105 (I): -2.591 0.072 ----- -0.721 2.165 1.533 RESID 106 (Q): 3.240 0.639 ----- 0.477 -1.990 0.103 RESID 107 (G): 2.655 ----- ----- -1.480 ----- -0.576 RESID 108 (A): -1.023 0.220 ----- -0.298 1.184 -0.665 RESID 109 (Y): 0.700 0.073 ----- -1.839 2.524 0.350 RESID 110 (P): ----- -0.221 ----- -2.845 0.857 ----- RESID 111 (Y): -2.901 -0.425 ----- 0.165 0.613 0.202 RESID 112 (E): -1.230 -0.274 ----- -1.365 0.903 -0.229 RESID 113 (F): -5.471 -0.340 ----- 3.205 0.607 -1.060 RESID 114 (I): -0.989 0.392 ----- 0.376 0.384 0.106 RESID 115 (N): -2.283 0.092 ----- -0.876 2.780 0.374 RESID 116 (E): 5.521 -0.872 ----- -1.536 0.044 1.420 RESID 117 (N): 1.266 0.049 ----- -0.759 0.468 -0.127 RESID 118 (K): -2.256 0.043 ----- 0.018 1.974 -0.725 RESID 119 (P): ----- 0.098 ----- -0.137 0.847 ----- RESID 120 (V): 2.668 0.146 ----- 1.124 1.378 0.790 RESID 121 (H): -3.572 0.309 ----- 0.764 1.337 0.256 RESID 122 (F): -2.971 -0.003 ----- -1.829 3.816 0.947 RESID 123 (K): -0.654 0.180 ----- -0.816 0.823 0.695 RESID 124 (F): 4.879 0.271 ----- -0.616 -0.905 0.558 RESID 125 (R): 2.765 0.595 ----- -1.827 2.887 0.172 RESID 126 (D): -7.844 -0.023 ----- ----- ----- -0.274 RESID 127 (R): ----- -0.056 ----- -1.191 3.573 ----- RESID 130 (S): -1.712 -0.534 ----- 0.916 -1.452 -0.148 RESID 131 (L): ----- -0.337 ----- -0.941 -0.380 ----- RESID 132 (D): -1.190 -0.212 ----- 1.291 -0.389 0.459 RESID 133 (E): ----- 0.051 ----- -1.597 -0.636 ----- RESID 134 (P): ----- -0.185 ----- 0.987 -0.321 ----- RESID 135 (I): 1.335 0.077 ----- -1.086 0.691 0.075 RESID 136 (A): -0.409 -0.127 ----- -0.266 2.992 -0.233 RESID 137 (S): -1.262 0.298 ----- -0.965 0.484 -0.069 RESID 138 (E): 0.387 0.087 ----- -0.124 0.925 0.355 RESID 139 (E): 1.874 1.076 ----- -1.781 0.923 0.236 RESID 140 (I): -1.394 -0.109 ----- 0.633 -0.052 1.309 RESID 141 (T): 2.602 -0.231 ----- 1.911 0.335 0.193 RESID 142 (I): 0.378 -0.566 ----- 0.085 -0.872 0.306 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 126 Average Difference: 0.584 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 132 Average Difference: -0.031 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 138 Average Difference: 0.126 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.682 ppm Count: 130 Average Difference: -0.552 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 126 Average Difference: -0.187 +/- 0.554 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.962 -0.467 RESID 2 (D): CA 54.610 54.610 54.587 0.023 RESID 2 (D): CB 41.142 41.142 42.171 -1.029 RESID 3 (E): N 120.353 120.353 124.009 -3.656 RESID 3 (E): HA 4.120 4.120 4.489 -0.369 RESID 3 (E): CA 56.797 56.797 56.856 -0.059 RESID 3 (E): CB 30.364 30.364 30.868 -0.504 RESID 3 (E): H 8.438 8.438 8.571 -0.133 RESID 4 (V): N 120.733 120.733 117.810 2.923 RESID 4 (V): HA 3.930 3.930 3.819 0.111 RESID 4 (V): CA 62.266 62.266 62.972 -0.706 RESID 4 (V): CB 32.737 32.737 31.981 0.756 RESID 4 (V): H 8.157 8.157 8.324 -0.167 RESID 5 (L): N 125.359 125.359 121.922 3.437 RESID 5 (L): HA 4.253 4.253 4.501 -0.248 RESID 5 (L): CA 54.692 54.692 54.017 0.675 RESID 5 (L): CB 42.510 42.510 43.579 -1.069 RESID 5 (L): H 8.214 8.214 8.301 -0.087 RESID 6 (A): N 124.193 124.193 125.691 -1.498 RESID 6 (A): HA 4.239 4.239 3.975 0.264 RESID 6 (A): CA 52.477 52.477 53.446 -0.969 RESID 6 (A): CB 19.385 19.385 18.124 1.261 RESID 6 (A): H 8.256 8.256 9.232 -0.976 RESID 7 (T): N 111.422 111.422 109.445 1.977 RESID 7 (T): HA 4.218 4.218 3.923 0.295 RESID 7 (T): CA 61.477 61.477 62.723 -1.246 RESID 7 (T): CB 69.698 69.698 67.744 1.954 RESID 7 (T): H 7.925 7.925 8.112 -0.187 RESID 8 (S): N 116.615 116.615 120.461 -3.846 RESID 8 (S): HA 4.415 4.415 4.416 -0.001 RESID 8 (S): CA 58.044 58.044 58.850 -0.806 RESID 8 (S): CB 63.794 63.794 62.714 1.080 RESID 8 (S): H 8.149 8.149 8.654 -0.505 RESID 9 (I): N 120.442 120.442 123.367 -2.925 RESID 9 (I): HA 4.077 4.077 4.283 -0.206 RESID 9 (I): CA 61.296 61.296 61.722 -0.426 RESID 9 (I): CB 39.032 39.032 38.839 0.193 RESID 9 (I): H 8.089 8.089 7.953 0.136 RESID 10 (G): N 108.657 108.657 108.647 0.010 RESID 10 (G): CA 45.422 45.422 45.032 0.390 RESID 10 (G): H 8.076 8.076 8.583 -0.507 RESID 11 (T): N 110.380 110.380 113.008 -2.628 RESID 11 (T): HA 4.481 4.481 4.567 -0.086 RESID 11 (T): CA 60.114 60.114 61.656 -1.542 RESID 11 (T): CB 72.694 72.694 71.048 1.646 RESID 11 (T): H 8.485 8.485 7.806 0.679 RESID 12 (Y): N 121.121 121.121 127.225 -6.104 RESID 12 (Y): HA 5.113 5.113 5.288 -0.175 RESID 12 (Y): CA 56.585 56.585 55.916 0.669 RESID 12 (Y): CB 41.380 41.380 39.363 2.017 RESID 12 (Y): H 8.371 8.371 8.570 -0.199 RESID 13 (E): N 123.546 123.546 125.242 -1.696 RESID 13 (E): HA 3.980 3.980 4.118 -0.138 RESID 13 (E): CA 54.655 54.655 56.117 -1.462 RESID 13 (E): CB 32.322 32.322 31.517 0.805 RESID 13 (E): H 7.606 7.606 7.970 -0.364 RESID 14 (N): N 122.345 122.345 116.196 6.149 RESID 14 (N): HA 4.042 4.042 4.330 -0.288 RESID 14 (N): CA 54.164 54.164 53.757 0.407 RESID 14 (N): CB 37.106 37.106 37.333 -0.227 RESID 14 (N): H 9.101 9.101 8.635 0.466 RESID 15 (R): N 109.965 109.965 114.375 -4.410 RESID 15 (R): HA 3.663 3.663 3.884 -0.221 RESID 15 (R): CA 56.613 56.613 57.138 -0.525 RESID 15 (R): CB 27.468 27.468 28.460 -0.992 RESID 15 (R): H 8.341 8.341 8.390 -0.049 RESID 16 (T): N 111.186 111.186 111.692 -0.506 RESID 16 (T): HA 4.854 4.854 4.452 0.402 RESID 16 (T): CA 61.606 61.606 61.743 -0.137 RESID 16 (T): CB 70.614 70.614 72.397 -1.783 RESID 16 (T): H 6.798 6.798 7.381 -0.583 RESID 17 (L): N 130.576 130.576 126.721 3.855 RESID 17 (L): HA 4.786 4.786 4.784 0.002 RESID 17 (L): CA 53.360 53.360 53.403 -0.043 RESID 17 (L): CB 45.303 45.303 43.046 2.257 RESID 17 (L): H 9.474 9.474 8.395 1.079 RESID 18 (L): N 128.353 128.353 127.892 0.461 RESID 18 (L): HA 4.814 4.814 4.427 0.387 RESID 18 (L): CA 54.527 54.527 54.629 -0.102 RESID 18 (L): CB 44.038 44.038 43.210 0.828 RESID 18 (L): H 8.818 8.818 8.246 0.572 RESID 19 (V): N 117.630 117.630 120.221 -2.591 RESID 19 (V): HA 4.723 4.723 4.501 0.222 RESID 19 (V): CA 58.097 58.097 58.354 -0.257 RESID 19 (V): CB 33.060 33.060 32.378 0.682 RESID 19 (V): H 8.453 8.453 7.966 0.487 RESID 20 (P): HA 4.052 4.052 4.463 -0.411 RESID 20 (P): CA 66.244 66.244 64.712 1.532 RESID 20 (P): CB 31.738 31.738 32.333 -0.595 RESID 21 (D): HA 4.315 4.315 4.767 -0.452 RESID 21 (D): CA 54.850 54.850 56.667 -1.817 RESID 21 (D): CB 42.022 42.022 42.144 -0.122 RESID 22 (G): N 106.832 106.832 103.977 2.855 RESID 22 (G): CA 47.252 47.252 45.080 2.172 RESID 22 (G): H 7.496 7.496 8.108 -0.612 RESID 23 (R): N 115.061 115.061 120.927 -5.866 RESID 23 (R): HA 5.346 5.346 4.772 0.574 RESID 23 (R): CA 52.996 52.996 55.985 -2.989 RESID 23 (R): CB 34.254 34.254 32.074 2.180 RESID 23 (R): H 7.883 7.883 8.002 -0.119 RESID 24 (L): N 127.899 127.899 124.757 3.142 RESID 24 (L): HA 5.380 5.380 4.700 0.680 RESID 24 (L): CA 53.067 53.067 53.952 -0.884 RESID 24 (L): CB 45.975 45.975 44.228 1.747 RESID 24 (L): H 9.178 9.178 7.918 1.260 RESID 25 (A): N 128.627 128.627 121.730 6.897 RESID 25 (A): HA 5.253 5.253 4.306 0.947 RESID 25 (A): CA 49.903 49.903 51.505 -1.602 RESID 25 (A): CB 21.479 21.479 20.402 1.077 RESID 25 (A): H 9.285 9.285 8.290 0.995 RESID 26 (L): N 122.462 122.462 125.418 -2.956 RESID 26 (L): HA 4.721 4.721 4.469 0.252 RESID 26 (L): CA 54.460 54.460 54.215 0.244 RESID 26 (L): CB 40.440 40.440 40.341 0.099 RESID 26 (L): H 8.780 8.780 8.571 0.209 RESID 27 (T): N 118.381 118.381 117.430 0.951 RESID 27 (T): HA 4.003 4.003 4.392 -0.389 RESID 27 (T): CA 63.523 63.523 59.916 3.607 RESID 27 (T): CB 68.499 68.499 68.613 -0.114 RESID 27 (T): H 8.890 8.890 8.670 0.220 RESID 28 (A): N 119.157 119.157 123.022 -3.865 RESID 28 (A): HA 4.245 4.245 3.936 0.309 RESID 28 (A): CA 52.520 52.520 52.364 0.156 RESID 28 (A): CB 22.603 22.603 18.290 4.313 RESID 28 (A): H 7.552 7.552 7.908 -0.356 RESID 29 (L): N 118.420 118.420 122.982 -4.562 RESID 29 (L): HA 5.486 5.486 4.053 1.433 RESID 29 (L): CA 53.939 53.939 55.001 -1.062 RESID 29 (L): CB 44.287 44.287 42.578 1.708 RESID 29 (L): H 8.008 8.008 7.942 0.066 RESID 30 (H): N 117.771 117.771 120.631 -2.860 RESID 30 (H): HA 5.233 5.233 4.873 0.360 RESID 30 (H): CA 54.100 54.100 54.446 -0.346 RESID 30 (H): CB 34.595 34.595 33.017 1.578 RESID 30 (H): H 8.579 8.579 8.034 0.545 RESID 31 (K): N 125.291 125.291 122.000 3.291 RESID 31 (K): HA 4.822 4.822 4.277 0.545 RESID 31 (K): CA 57.744 57.744 56.074 1.670 RESID 31 (K): CB 34.158 34.158 33.805 0.353 RESID 31 (K): H 9.542 9.542 8.711 0.831 RESID 32 (G): N 110.657 110.657 109.632 1.025 RESID 32 (G): CA 46.179 46.179 43.946 2.233 RESID 32 (G): H 8.734 8.734 7.930 0.804 RESID 33 (K): N 119.230 119.230 119.515 -0.285 RESID 33 (K): HA 5.120 5.120 4.641 0.479 RESID 33 (K): CA 54.426 54.426 54.705 -0.279 RESID 33 (K): CB 37.121 37.121 34.683 2.438 RESID 33 (K): H 7.886 7.886 8.331 -0.445 RESID 34 (D): N 121.332 121.332 121.507 -0.175 RESID 34 (D): HA 4.546 4.546 4.699 -0.153 RESID 34 (D): CA 52.177 52.177 51.956 0.221 RESID 34 (D): CB 40.827 40.827 42.371 -1.544 RESID 34 (D): H 9.153 9.153 8.236 0.917 RESID 35 (Y): N 115.225 115.225 115.605 -0.380 RESID 35 (Y): HA 4.448 4.448 4.268 0.180 RESID 35 (Y): CA 59.552 59.552 60.398 -0.846 RESID 35 (Y): CB 37.710 37.710 37.793 -0.083 RESID 35 (Y): H 8.833 8.833 7.631 1.202 RESID 36 (Q): N 119.307 119.307 119.231 0.076 RESID 36 (Q): HA 4.226 4.226 4.412 -0.186 RESID 36 (Q): CA 54.111 54.111 54.992 -0.881 RESID 36 (Q): CB 29.617 29.617 28.638 0.979 RESID 36 (Q): H 7.969 7.969 7.474 0.495 RESID 37 (G): N 107.990 107.990 108.707 -0.717 RESID 37 (G): CA 45.817 45.817 46.240 -0.423 RESID 37 (G): H 8.183 8.183 8.265 -0.082 RESID 38 (K): N 122.006 122.006 117.677 4.329 RESID 38 (K): HA 4.465 4.465 4.477 -0.012 RESID 38 (K): CA 54.404 54.404 56.834 -2.430 RESID 38 (K): CB 34.126 34.126 33.258 0.868 RESID 38 (K): H 8.644 8.644 7.812 0.832 RESID 39 (P): HA 4.705 4.705 4.501 0.204 RESID 39 (P): CA 63.889 63.889 63.642 0.247 RESID 39 (P): CB 32.917 32.917 30.678 2.239 RESID 40 (M): N 119.492 119.492 122.114 -2.622 RESID 40 (M): HA 4.768 4.768 4.417 0.351 RESID 40 (M): CA 53.101 53.101 54.820 -1.719 RESID 40 (M): CB 30.509 30.509 36.980 -6.471 RESID 40 (M): H 8.782 8.782 7.793 0.989 RESID 41 (F): N 111.715 111.715 122.262 -10.547 RESID 41 (F): HA 5.179 5.179 4.219 0.960 RESID 41 (F): CA 56.816 56.816 57.319 -0.503 RESID 41 (F): CB 41.614 41.614 41.665 -0.051 RESID 41 (F): H 8.972 8.972 8.221 0.751 RESID 42 (Y): N 116.245 116.245 123.919 -7.674 RESID 42 (Y): HA 4.863 4.863 4.438 0.425 RESID 42 (Y): CA 56.522 56.522 56.188 0.334 RESID 42 (Y): CB 41.597 41.597 40.692 0.905 RESID 42 (Y): H 9.607 9.607 8.167 1.440 RESID 43 (V): N 120.036 120.036 123.804 -3.768 RESID 43 (V): HA 4.697 4.697 4.020 0.677 RESID 43 (V): CA 61.821 61.821 61.416 0.405 RESID 43 (V): CB 33.676 33.676 31.986 1.690 RESID 43 (V): H 8.946 8.946 8.511 0.435 RESID 44 (L): N 128.688 128.688 127.903 0.785 RESID 44 (L): HA 4.807 4.807 4.235 0.572 RESID 44 (L): CA 54.638 54.638 54.746 -0.108 RESID 44 (L): CB 40.502 40.502 39.913 0.589 RESID 44 (L): H 8.904 8.904 8.167 0.737 RESID 45 (F): N 115.417 115.417 121.140 -5.723 RESID 45 (F): HA 5.997 5.997 5.315 0.682 RESID 45 (F): CA 55.167 55.167 55.450 -0.283 RESID 45 (F): CB 43.712 43.712 42.602 1.110 RESID 45 (F): H 7.680 7.680 7.786 -0.106 RESID 46 (E): N 119.543 119.543 121.608 -2.065 RESID 46 (E): HA 5.140 5.140 4.681 0.459 RESID 46 (E): CA 54.955 54.955 54.458 0.498 RESID 46 (E): CB 33.072 33.072 31.305 1.768 RESID 46 (E): H 9.210 9.210 8.570 0.640 RESID 47 (L): N 127.871 127.871 127.403 0.468 RESID 47 (L): HA 5.695 5.695 4.576 1.119 RESID 47 (L): CA 53.073 53.073 54.615 -1.542 RESID 47 (L): CB 47.358 47.358 41.560 5.798 RESID 47 (L): H 9.138 9.138 8.600 0.538 RESID 48 (T): N 121.524 121.524 122.930 -1.406 RESID 48 (T): HA 5.631 5.631 4.494 1.137 RESID 48 (T): CA 61.022 61.022 61.904 -0.881 RESID 48 (T): CB 71.321 71.321 70.475 0.845 RESID 48 (T): H 9.346 9.346 8.015 1.331 RESID 49 (N): N 121.340 121.340 126.405 -5.065 RESID 49 (N): HA 4.899 4.899 4.737 0.162 RESID 49 (N): CA 51.532 51.532 52.356 -0.824 RESID 49 (N): CB 39.518 39.518 37.694 1.824 RESID 49 (N): H 7.464 7.464 9.111 -1.647 RESID 50 (T): N 117.728 117.728 118.872 -1.144 RESID 50 (T): HA 4.829 4.829 4.127 0.702 RESID 50 (T): CA 60.820 60.820 64.403 -3.583 RESID 50 (T): CB 67.094 67.094 69.191 -2.097 RESID 50 (T): H 8.412 8.412 8.389 0.023 RESID 51 (T): N 111.759 111.759 114.628 -2.869 RESID 51 (T): HA 4.811 4.811 4.238 0.573 RESID 51 (T): CA 61.545 61.545 62.550 -1.006 RESID 51 (T): CB 71.102 71.102 69.811 1.292 RESID 51 (T): H 7.893 7.893 7.699 0.194 RESID 52 (E): N 113.104 113.104 117.511 -4.407 RESID 52 (E): HA 4.293 4.293 4.524 -0.231 RESID 52 (E): CA 55.785 55.785 55.629 0.156 RESID 52 (E): CB 30.000 30.000 29.882 0.118 RESID 52 (E): H 8.429 8.429 8.579 -0.150 RESID 53 (K): N 117.761 117.761 119.940 -2.179 RESID 53 (K): HA 4.734 4.734 4.619 0.115 RESID 53 (K): CA 54.257 54.257 54.547 -0.290 RESID 53 (K): CB 36.559 36.559 35.503 1.056 RESID 53 (K): H 8.082 8.082 7.493 0.589 RESID 54 (T): N 117.683 117.683 116.377 1.306 RESID 54 (T): HA 4.148 4.148 4.499 -0.351 RESID 54 (T): CA 64.263 64.263 61.970 2.293 RESID 54 (T): H 8.456 8.456 8.355 0.101 RESID 55 (Q): N 120.501 120.501 120.929 -0.428 RESID 55 (Q): HA 4.706 4.706 4.198 0.508 RESID 55 (Q): CA 53.329 53.329 55.714 -2.385 RESID 55 (Q): CB 31.772 31.772 29.240 2.532 RESID 55 (Q): H 7.808 7.808 7.909 -0.101 RESID 56 (N): N 119.770 119.770 116.297 3.473 RESID 56 (N): HA 4.758 4.758 4.845 -0.087 RESID 56 (N): CA 54.054 54.054 54.920 -0.866 RESID 56 (N): CB 40.984 40.984 38.840 2.144 RESID 56 (N): H 8.867 8.867 8.526 0.341 RESID 57 (I): N 126.827 126.827 118.138 8.689 RESID 57 (I): HA 3.194 3.194 4.212 -1.018 RESID 57 (I): CA 67.562 67.562 63.428 4.134 RESID 57 (I): CB 37.098 37.098 38.590 -1.492 RESID 57 (I): H 8.527 8.527 8.110 0.417 RESID 58 (Q): N 118.287 118.287 121.406 -3.119 RESID 58 (Q): HA 3.723 3.723 4.269 -0.546 RESID 58 (Q): CA 60.514 60.514 59.167 1.347 RESID 58 (Q): CB 27.790 27.790 28.280 -0.490 RESID 58 (Q): H 7.916 7.916 7.977 -0.061 RESID 59 (L): N 115.970 115.970 117.691 -1.721 RESID 59 (L): HA 3.948 3.948 4.160 -0.212 RESID 59 (L): CA 57.705 57.705 57.137 0.568 RESID 59 (L): CB 41.181 41.181 41.776 -0.596 RESID 59 (L): H 8.114 8.114 8.206 -0.092 RESID 60 (M): N 118.876 118.876 117.360 1.516 RESID 60 (M): HA 3.433 3.433 4.251 -0.818 RESID 60 (M): CA 60.831 60.831 57.984 2.847 RESID 60 (M): CB 33.127 33.127 33.602 -0.475 RESID 60 (M): H 7.990 7.990 8.258 -0.268 RESID 61 (I): N 115.402 115.402 120.457 -5.055 RESID 61 (I): HA 3.458 3.458 3.882 -0.424 RESID 61 (I): CA 63.751 63.751 64.169 -0.418 RESID 61 (I): CB 35.812 35.812 36.555 -0.743 RESID 61 (I): H 7.914 7.914 7.945 -0.031 RESID 62 (Q): N 114.407 114.407 117.440 -3.033 RESID 62 (Q): HA 4.068 4.068 4.102 -0.034 RESID 62 (Q): CA 57.900 57.900 58.510 -0.610 RESID 62 (Q): CB 28.576 28.576 28.879 -0.303 RESID 62 (Q): H 7.890 7.890 7.843 0.047 RESID 63 (S): N 112.761 112.761 112.176 0.585 RESID 63 (S): HA 4.107 4.107 4.471 -0.364 RESID 63 (S): CA 61.235 61.235 59.045 2.190 RESID 63 (S): CB 63.320 63.320 63.562 -0.242 RESID 63 (S): H 7.570 7.570 7.805 -0.235 RESID 64 (F): N 117.901 117.901 120.226 -2.325 RESID 64 (F): HA 3.456 3.456 4.965 -1.509 RESID 64 (F): CA 63.826 63.826 58.612 5.214 RESID 64 (F): CB 40.647 40.647 40.742 -0.095 RESID 64 (F): H 7.456 7.456 7.558 -0.102 RESID 65 (M): N 117.747 117.747 114.854 2.893 RESID 65 (M): HA 4.975 4.975 4.716 0.259 RESID 65 (M): CA 54.753 54.753 54.730 0.023 RESID 65 (M): CB 37.189 37.189 34.234 2.955 RESID 65 (M): H 8.172 8.172 7.682 0.490 RESID 66 (E): N 124.224 124.224 124.474 -0.250 RESID 66 (E): HA 4.351 4.351 4.575 -0.224 RESID 66 (E): CA 54.433 54.433 55.178 -0.745 RESID 66 (E): CB 33.294 33.294 30.919 2.376 RESID 66 (E): H 8.564 8.564 8.434 0.130 RESID 67 (V): N 126.029 126.029 125.859 0.170 RESID 67 (V): HA 4.434 4.434 4.173 0.261 RESID 67 (V): CA 60.792 60.792 61.609 -0.818 RESID 67 (V): CB 33.862 33.862 32.974 0.888 RESID 67 (V): H 7.974 7.974 8.488 -0.514 RESID 68 (S): N 118.914 118.914 119.283 -0.369 RESID 68 (S): HA 5.135 5.135 5.338 -0.203 RESID 68 (S): CA 57.455 57.455 56.784 0.671 RESID 68 (S): CB 67.691 67.691 66.758 0.933 RESID 68 (S): H 8.899 8.899 8.240 0.659 RESID 69 (Q): N 113.036 113.036 118.918 -5.882 RESID 69 (Q): HA 4.610 4.610 4.387 0.223 RESID 69 (Q): CA 56.376 56.376 54.897 1.480 RESID 69 (Q): CB 35.685 35.685 34.094 1.591 RESID 69 (Q): H 8.287 8.287 8.386 -0.099 RESID 70 (T): N 115.321 115.321 117.794 -2.473 RESID 70 (T): HA 4.510 4.510 4.329 0.181 RESID 70 (T): CA 62.228 62.228 62.902 -0.674 RESID 70 (T): CB 69.190 69.190 68.904 0.286 RESID 70 (T): H 8.393 8.393 8.457 -0.064 RESID 71 (V): N 124.536 124.536 125.669 -1.133 RESID 71 (V): HA 3.983 3.983 4.249 -0.266 RESID 71 (V): CA 61.379 61.379 61.626 -0.247 RESID 71 (V): CB 34.505 34.505 33.855 0.650 RESID 71 (V): H 8.716 8.716 8.296 0.420 RESID 72 (H): HA 4.253 4.253 4.268 -0.015 RESID 72 (H): CA 55.959 55.959 56.972 -1.013 RESID 72 (H): CB 27.537 27.537 29.113 -1.575 RESID 73 (G): N 101.723 101.723 104.980 -3.257 RESID 73 (G): CA 45.529 45.529 44.820 0.709 RESID 73 (G): H 8.407 8.407 8.337 0.070 RESID 74 (K): N 119.652 119.652 120.336 -0.684 RESID 74 (K): HA 4.506 4.506 4.513 -0.007 RESID 74 (K): CA 54.335 54.335 55.381 -1.046 RESID 74 (K): CB 35.167 35.167 35.857 -0.690 RESID 74 (K): H 7.594 7.594 7.736 -0.142 RESID 75 (A): N 126.103 126.103 127.708 -1.605 RESID 75 (A): HA 4.163 4.163 4.357 -0.194 RESID 75 (A): CA 52.616 52.616 53.036 -0.420 RESID 75 (A): CB 19.103 19.103 19.473 -0.370 RESID 75 (A): H 8.461 8.461 8.553 -0.092 RESID 76 (Q): N 122.907 122.907 119.698 3.209 RESID 76 (Q): HA 4.424 4.424 4.485 -0.061 RESID 76 (Q): CA 54.344 54.344 54.038 0.306 RESID 76 (Q): CB 31.224 31.224 32.742 -1.518 RESID 76 (Q): H 8.755 8.755 8.494 0.261 RESID 77 (N): N 123.222 123.222 121.310 1.912 RESID 77 (N): HA 4.631 4.631 4.769 -0.138 RESID 77 (N): CA 53.665 53.665 52.580 1.085 RESID 77 (N): CB 37.800 37.800 37.937 -0.137 RESID 77 (N): H 8.604 8.604 8.705 -0.101 RESID 78 (L): N 120.379 120.379 122.795 -2.416 RESID 78 (L): HA 4.462 4.462 4.197 0.265 RESID 78 (L): CA 54.399 54.399 56.154 -1.755 RESID 78 (L): CB 40.109 40.109 41.979 -1.870 RESID 78 (L): H 8.385 8.385 8.137 0.248 RESID 79 (Q): N 119.736 119.736 121.988 -2.252 RESID 79 (Q): HA 4.351 4.351 4.450 -0.099 RESID 79 (Q): CA 54.189 54.189 53.510 0.679 RESID 79 (Q): CB 30.978 30.978 30.759 0.219 RESID 79 (Q): H 9.012 9.012 7.856 1.156 RESID 80 (Y): N 121.366 121.366 121.303 0.063 RESID 80 (Y): HA 4.407 4.407 4.433 -0.026 RESID 80 (Y): CA 57.706 57.706 59.507 -1.801 RESID 80 (Y): CB 39.071 39.071 38.776 0.295 RESID 80 (Y): H 8.108 8.108 8.541 -0.433 RESID 81 (A): N 130.881 130.881 131.627 -0.746 RESID 81 (A): HA 4.293 4.293 4.265 0.028 RESID 81 (A): CA 50.563 50.563 51.545 -0.982 RESID 81 (A): CB 20.178 20.178 19.521 0.657 RESID 81 (A): H 7.087 7.087 7.767 -0.680 RESID 82 (V): N 121.155 121.155 123.095 -1.940 RESID 82 (V): HA 3.621 3.621 4.092 -0.471 RESID 82 (V): CA 63.290 63.290 63.491 -0.201 RESID 82 (V): CB 31.566 31.566 33.012 -1.446 RESID 82 (V): H 8.741 8.741 8.477 0.264 RESID 83 (L): N 126.312 126.312 121.931 4.381 RESID 83 (L): HA 4.675 4.675 4.857 -0.182 RESID 83 (L): CA 53.754 53.754 54.493 -0.739 RESID 83 (L): CB 45.358 45.358 43.272 2.086 RESID 83 (L): H 8.186 8.186 8.159 0.027 RESID 84 (T): N 111.971 111.971 116.590 -4.619 RESID 84 (T): HA 4.271 4.271 4.117 0.154 RESID 84 (T): CA 61.429 61.429 64.364 -2.935 RESID 84 (T): CB 69.548 69.548 68.977 0.571 RESID 84 (T): H 8.562 8.562 8.574 -0.012 RESID 85 (D): N 120.660 120.660 118.421 2.239 RESID 85 (D): HA 4.423 4.423 4.817 -0.394 RESID 85 (D): CA 53.912 53.912 53.951 -0.039 RESID 85 (D): CB 41.526 41.526 44.083 -2.557 RESID 85 (D): H 8.230 8.230 7.875 0.355 RESID 86 (S): N 111.879 111.879 116.961 -5.082 RESID 86 (S): HA 4.760 4.760 5.228 -0.468 RESID 86 (S): CA 55.841 55.841 54.803 1.038 RESID 86 (S): CB 65.439 65.439 65.585 -0.145 RESID 86 (S): H 8.491 8.491 8.517 -0.026 RESID 87 (P): HA 4.264 4.264 4.436 -0.172 RESID 87 (P): CA 63.136 63.136 64.492 -1.356 RESID 87 (P): CB 31.420 31.420 32.169 -0.749 RESID 88 (F): N 114.380 114.380 117.868 -3.488 RESID 88 (F): HA 4.850 4.850 4.566 0.284 RESID 88 (F): CA 55.237 55.237 56.062 -0.825 RESID 88 (F): CB 38.836 38.836 37.341 1.495 RESID 88 (F): H 7.530 7.530 7.847 -0.317 RESID 89 (Q): N 120.034 120.034 121.383 -1.349 RESID 89 (Q): HA 3.508 3.508 4.107 -0.599 RESID 89 (Q): CA 59.421 59.421 58.125 1.296 RESID 89 (Q): CB 29.214 29.214 28.244 0.970 RESID 89 (Q): H 7.159 7.159 8.044 -0.885 RESID 90 (D): N 113.912 113.912 117.564 -3.652 RESID 90 (D): HA 4.191 4.191 4.493 -0.302 RESID 90 (D): CA 56.751 56.751 56.146 0.605 RESID 90 (D): CB 39.127 39.127 41.054 -1.927 RESID 90 (D): H 8.613 8.613 8.481 0.132 RESID 91 (K): N 117.511 117.511 114.413 3.098 RESID 91 (K): HA 4.037 4.037 4.404 -0.367 RESID 91 (K): CA 58.560 58.560 55.526 3.034 RESID 91 (K): CB 34.402 34.402 32.796 1.606 RESID 91 (K): H 7.255 7.255 7.645 -0.390 RESID 92 (L): N 120.101 120.101 122.735 -2.634 RESID 92 (L): HA 4.192 4.192 4.243 -0.051 RESID 92 (L): CA 57.164 57.164 57.502 -0.338 RESID 92 (L): CB 42.008 42.008 42.283 -0.275 RESID 92 (L): H 8.073 8.073 7.580 0.493 RESID 93 (D): N 119.083 119.083 119.229 -0.146 RESID 93 (D): HA 4.303 4.303 4.347 -0.044 RESID 93 (D): CA 56.796 56.796 56.446 0.350 RESID 93 (D): CB 40.124 40.124 40.372 -0.248 RESID 93 (D): H 8.623 8.623 7.530 1.093 RESID 94 (R): N 114.229 114.229 118.980 -4.751 RESID 94 (R): HA 4.255 4.255 3.986 0.269 RESID 94 (R): CA 56.670 56.670 58.641 -1.971 RESID 94 (R): CB 29.763 29.763 29.299 0.464 RESID 94 (R): H 7.090 7.090 8.359 -1.269 RESID 95 (L): N 114.999 114.999 117.532 -2.533 RESID 95 (L): HA 3.867 3.867 4.002 -0.135 RESID 95 (L): CA 57.695 57.695 57.076 0.619 RESID 95 (L): CB 41.667 41.667 40.917 0.750 RESID 95 (L): H 7.586 7.586 7.496 0.090 RESID 96 (A): N 114.369 114.369 117.437 -3.068 RESID 96 (A): HA 4.337 4.337 4.428 -0.091 RESID 96 (A): CA 51.941 51.941 51.319 0.622 RESID 96 (A): CB 19.587 19.587 19.211 0.376 RESID 96 (A): H 6.963 6.963 7.734 -0.771 RESID 97 (D): N 118.557 118.557 118.952 -0.395 RESID 97 (D): HA 4.720 4.720 4.876 -0.156 RESID 97 (D): CA 53.723 53.723 52.888 0.835 RESID 97 (D): CB 42.898 42.898 44.403 -1.505 RESID 97 (D): H 7.640 7.640 8.147 -0.507 RESID 98 (E): N 115.138 115.138 117.316 -2.178 RESID 98 (E): HA 4.932 4.932 4.781 0.151 RESID 98 (E): CA 54.499 54.499 56.136 -1.637 RESID 98 (E): CB 31.990 31.990 31.473 0.517 RESID 98 (E): H 8.202 8.202 8.421 -0.219 RESID 99 (I): N 117.154 117.154 116.434 0.720 RESID 99 (I): HA 4.581 4.581 4.528 0.053 RESID 99 (I): CA 58.233 58.233 58.924 -0.691 RESID 99 (I): CB 41.741 41.741 40.335 1.406 RESID 99 (I): H 9.169 9.169 7.663 1.506 RESID 100 (N): N 128.798 128.798 118.581 10.217 RESID 100 (N): HA 4.769 4.769 5.134 -0.365 RESID 100 (N): CA 52.778 52.778 50.879 1.899 RESID 100 (N): CB 37.750 37.750 39.437 -1.687 RESID 100 (N): H 9.529 9.529 8.614 0.915 RESID 101 (P): HA 3.880 3.880 4.937 -1.057 RESID 101 (P): CA 64.788 64.788 63.296 1.492 RESID 101 (P): CB 31.572 31.572 30.754 0.818 RESID 102 (G): N 113.286 113.286 113.447 -0.161 RESID 102 (G): CA 45.541 45.541 44.844 0.696 RESID 102 (G): H 9.296 9.296 8.363 0.933 RESID 103 (E): N 121.918 121.918 120.128 1.790 RESID 103 (E): HA 4.334 4.334 4.770 -0.436 RESID 103 (E): CA 56.048 56.048 54.524 1.524 RESID 103 (E): CB 32.046 32.046 32.094 -0.048 RESID 103 (E): H 7.990 7.990 7.969 0.021 RESID 104 (T): N 117.994 117.994 118.884 -0.890 RESID 104 (T): HA 5.633 5.633 4.585 1.048 RESID 104 (T): CA 61.439 61.439 62.190 -0.751 RESID 104 (T): CB 70.799 70.799 68.304 2.495 RESID 104 (T): H 8.274 8.274 8.478 -0.204 RESID 105 (I): N 121.147 121.147 121.064 0.083 RESID 105 (I): HA 4.661 4.661 4.611 0.050 RESID 105 (I): CA 57.957 57.957 58.837 -0.880 RESID 105 (I): CB 43.159 43.159 40.861 2.298 RESID 105 (I): H 9.287 9.287 8.219 1.068 RESID 106 (Q): N 120.172 120.172 118.582 1.590 RESID 106 (Q): HA 5.051 5.051 4.581 0.470 RESID 106 (Q): CA 54.356 54.356 54.735 -0.379 RESID 106 (Q): CB 29.428 29.428 32.077 -2.649 RESID 106 (Q): H 8.187 8.187 8.115 0.072 RESID 107 (G): N 107.295 107.295 105.465 1.830 RESID 107 (G): CA 43.450 43.450 45.686 -2.236 RESID 107 (G): H 7.603 7.603 7.716 -0.113 RESID 108 (A): N 118.777 118.777 120.334 -1.557 RESID 108 (A): HA 5.381 5.381 4.844 0.537 RESID 108 (A): CA 50.255 50.255 50.468 -0.213 RESID 108 (A): CB 23.229 23.229 22.563 0.666 RESID 108 (A): H 7.070 7.070 7.702 -0.632 RESID 109 (Y): N 119.503 119.503 118.963 0.540 RESID 109 (Y): HA 4.974 4.974 4.989 -0.015 RESID 109 (Y): CA 53.835 53.835 55.989 -2.154 RESID 109 (Y): CB 43.864 43.864 40.521 3.343 RESID 109 (Y): H 8.826 8.826 8.342 0.484 RESID 110 (P): HA 4.698 4.698 4.776 -0.078 RESID 110 (P): CA 59.900 59.900 63.019 -3.119 RESID 110 (P): CB 32.590 32.590 33.320 -0.730 RESID 111 (Y): N 121.125 121.125 118.576 2.549 RESID 111 (Y): HA 4.635 4.635 4.970 -0.335 RESID 111 (Y): CA 56.766 56.766 56.393 0.373 RESID 111 (Y): CB 41.651 41.651 42.233 -0.583 RESID 111 (Y): H 8.549 8.549 8.013 0.536 RESID 112 (E): N 120.209 120.209 120.912 -0.703 RESID 112 (E): HA 4.053 4.053 4.389 -0.336 RESID 112 (E): CA 55.527 55.527 56.839 -1.312 RESID 112 (E): CB 30.690 30.690 30.110 0.580 RESID 112 (E): H 8.684 8.684 8.782 -0.098 RESID 113 (F): N 120.239 120.239 125.524 -5.285 RESID 113 (F): HA 4.184 4.184 4.602 -0.418 RESID 113 (F): CA 61.112 61.112 57.768 3.344 RESID 113 (F): CB 39.856 39.856 39.630 0.226 RESID 113 (F): H 7.304 7.304 8.756 -1.452 RESID 114 (I): N 118.751 118.751 119.479 -0.728 RESID 114 (I): HA 4.056 4.056 3.670 0.386 RESID 114 (I): CA 64.556 64.556 64.389 0.167 RESID 114 (I): CB 37.905 37.905 37.633 0.272 RESID 114 (I): H 8.087 8.087 8.094 -0.007 RESID 115 (N): N 114.845 114.845 117.335 -2.490 RESID 115 (N): HA 4.717 4.717 4.706 0.011 RESID 115 (N): CA 52.000 52.000 53.002 -1.002 RESID 115 (N): CB 40.457 40.457 37.838 2.619 RESID 115 (N): H 8.469 8.469 8.300 0.169 RESID 116 (E): N 125.239 125.239 119.532 5.707 RESID 116 (E): HA 2.482 2.482 3.276 -0.794 RESID 116 (E): CA 57.294 57.294 58.555 -1.261 RESID 116 (E): CB 29.030 29.030 28.986 0.044 RESID 116 (E): H 9.265 9.265 7.820 1.445 RESID 117 (N): N 115.333 115.333 115.270 0.063 RESID 117 (N): HA 4.607 4.607 4.506 0.101 RESID 117 (N): CA 53.084 53.084 53.939 -0.855 RESID 117 (N): CB 39.189 39.189 38.642 0.547 RESID 117 (N): H 8.177 8.177 8.375 -0.198 RESID 118 (K): N 118.115 118.115 120.481 -2.366 RESID 118 (K): HA 4.720 4.720 4.634 0.086 RESID 118 (K): CA 52.858 52.858 52.870 -0.012 RESID 118 (K): CB 34.130 34.130 32.228 1.902 RESID 118 (K): H 7.131 7.131 7.769 -0.638 RESID 119 (P): HA 4.374 4.374 4.216 0.158 RESID 119 (P): CA 62.414 62.414 62.179 0.235 RESID 119 (P): CB 33.189 33.189 32.421 0.768 RESID 120 (V): N 121.881 121.881 120.177 1.704 RESID 120 (V): HA 4.128 4.128 3.903 0.225 RESID 120 (V): CA 61.730 61.730 60.420 1.310 RESID 120 (V): CB 33.590 33.590 32.453 1.137 RESID 120 (V): H 8.969 8.969 7.669 1.300 RESID 121 (H): N 124.718 124.718 124.385 0.333 RESID 121 (H): HA 4.813 4.813 4.492 0.321 RESID 121 (H): CA 55.260 55.260 52.087 3.173 RESID 121 (H): CB 30.080 30.080 26.689 3.392 RESID 121 (H): H 8.936 8.936 8.089 0.847 RESID 122 (F): N 124.491 124.491 122.833 1.658 RESID 122 (F): HA 4.387 4.387 4.098 0.289 RESID 122 (F): CA 56.676 56.676 60.236 -3.560 RESID 122 (F): CB 41.204 41.204 38.572 2.632 RESID 122 (F): H 8.926 8.926 7.946 0.980 RESID 123 (K): N 120.406 120.406 121.584 -1.178 RESID 123 (K): HA 4.491 4.491 4.543 -0.052 RESID 123 (K): CA 54.386 54.386 55.153 -0.767 RESID 123 (K): CB 35.798 35.798 36.556 -0.758 RESID 123 (K): H 8.355 8.355 7.956 0.399 RESID 124 (F): N 120.066 120.066 115.877 4.189 RESID 124 (F): HA 5.526 5.526 4.686 0.840 RESID 124 (F): CA 56.522 56.522 57.235 -0.713 RESID 124 (F): CB 41.736 41.736 43.757 -2.021 RESID 124 (F): H 8.202 8.202 7.963 0.239 RESID 125 (R): N 120.944 120.944 119.441 1.503 RESID 125 (R): HA 4.653 4.653 4.558 0.095 RESID 125 (R): CA 55.400 55.400 56.427 -1.027 RESID 125 (R): CB 33.254 33.254 33.943 -0.689 RESID 125 (R): H 8.873 8.873 8.297 0.576 RESID 126 (D): N 110.695 110.695 123.554 -12.859 RESID 126 (D): HA 4.677 4.677 4.639 0.038 RESID 126 (D): H 8.204 8.204 8.904 -0.700 RESID 127 (R): HA 4.349 4.349 4.577 -0.228 RESID 127 (R): CA 54.368 54.368 54.627 -0.259 RESID 127 (R): CB 31.812 31.812 29.031 2.781 RESID 130 (S): N 111.054 111.054 119.146 -8.092 RESID 130 (S): HA 4.112 4.112 4.523 -0.411 RESID 130 (S): CA 58.364 58.364 59.024 -0.660 RESID 130 (S): CB 63.493 63.493 64.647 -1.154 RESID 130 (S): H 7.687 7.687 8.417 -0.730 RESID 131 (L): HA 4.352 4.352 3.842 0.510 RESID 131 (L): CA 54.468 54.468 57.036 -2.568 RESID 131 (L): CB 41.982 41.982 40.482 1.500 RESID 132 (D): N 119.611 119.611 121.331 -1.720 RESID 132 (D): HA 4.545 4.545 4.654 -0.109 RESID 132 (D): CA 54.078 54.078 55.502 -1.424 RESID 132 (D): CB 42.334 42.334 42.338 -0.004 RESID 132 (D): H 8.098 8.098 8.438 -0.340 RESID 133 (E): HA 4.373 4.373 4.518 -0.145 RESID 133 (E): CA 54.400 54.400 54.303 0.097 RESID 133 (E): CB 29.351 29.351 30.126 -0.775 RESID 134 (P): HA 4.324 4.324 4.464 -0.140 RESID 134 (P): CA 63.209 63.209 62.526 0.683 RESID 134 (P): CB 32.108 32.108 32.776 -0.668 RESID 135 (I): N 118.841 118.841 117.816 1.025 RESID 135 (I): HA 3.940 3.940 3.978 -0.038 RESID 135 (I): CA 61.885 61.885 62.102 -0.218 RESID 135 (I): CB 39.231 39.231 39.096 0.135 RESID 135 (I): H 8.616 8.616 8.022 0.594 RESID 136 (A): N 116.964 116.964 118.426 -1.462 RESID 136 (A): HA 4.489 4.489 4.429 0.060 RESID 136 (A): CA 51.399 51.399 50.971 0.428 RESID 136 (A): CB 23.733 23.733 20.340 3.393 RESID 136 (A): H 7.498 7.498 7.324 0.174 RESID 137 (S): N 111.352 111.352 114.912 -3.560 RESID 137 (S): HA 5.311 5.311 5.297 0.014 RESID 137 (S): CA 57.052 57.052 57.926 -0.874 RESID 137 (S): CB 66.300 66.300 66.119 0.181 RESID 137 (S): H 8.301 8.301 8.154 0.147 RESID 138 (E): N 120.270 120.270 122.198 -1.928 RESID 138 (E): HA 4.471 4.471 4.505 -0.034 RESID 138 (E): CA 56.529 56.529 56.915 -0.386 RESID 138 (E): CB 34.325 34.325 32.856 1.469 RESID 138 (E): H 9.008 9.008 8.444 0.564 RESID 139 (E): N 124.822 124.822 124.008 0.814 RESID 139 (E): HA 5.147 5.147 4.405 0.742 RESID 139 (E): CA 54.777 54.777 56.433 -1.656 RESID 139 (E): CB 30.980 30.980 30.488 0.492 RESID 139 (E): H 8.647 8.647 8.536 0.111 RESID 140 (I): N 124.822 124.822 123.937 0.885 RESID 140 (I): HA 4.233 4.233 4.393 -0.160 RESID 140 (I): CA 61.156 61.156 60.709 0.447 RESID 140 (I): CB 41.994 41.994 42.176 -0.182 RESID 140 (I): H 9.209 9.209 7.887 1.322 RESID 141 (T): N 124.142 124.142 122.743 1.399 RESID 141 (T): HA 4.241 4.241 4.491 -0.250 RESID 141 (T): CA 62.843 62.843 61.926 0.917 RESID 141 (T): CB 68.621 68.621 67.988 0.633 RESID 141 (T): H 8.659 8.659 8.468 0.191 RESID 142 (I): N 129.932 129.932 127.996 1.936 RESID 142 (I): HA 3.894 3.894 4.305 -0.411 RESID 142 (I): CA 61.555 61.555 61.389 0.166 RESID 142 (I): CB 37.917 37.917 38.343 -0.426 RESID 142 (I): H 8.761 8.761 8.148 0.613 N HA C CA CB H RESID 3 (E): -3.656 -0.369 ----- -0.059 -0.504 -0.133 RESID 4 (V): 2.923 0.111 ----- -0.706 0.756 -0.167 RESID 5 (L): 3.437 -0.248 ----- 0.675 -1.069 -0.087 RESID 6 (A): -1.498 0.264 ----- -0.969 1.261 -0.976 RESID 7 (T): 1.977 0.295 ----- -1.246 1.954 -0.187 RESID 8 (S): -3.846 -0.001 ----- -0.806 1.080 -0.505 RESID 9 (I): -2.925 -0.206 ----- -0.426 0.193 0.136 RESID 10 (G): 0.010 ----- ----- 0.390 ----- -0.507 RESID 11 (T): -2.628 -0.086 ----- -1.542 1.646 0.679 RESID 12 (Y): -6.104 -0.175 ----- 0.669 2.017 -0.199 RESID 13 (E): -1.696 -0.138 ----- -1.462 0.805 -0.364 RESID 14 (N): 6.149 -0.288 ----- 0.407 -0.227 0.466 RESID 15 (R): -4.410 -0.221 ----- -0.525 -0.992 -0.049 RESID 16 (T): -0.506 0.402 ----- -0.137 -1.783 -0.583 RESID 17 (L): 3.855 0.002 ----- -0.043 2.257 1.079 RESID 18 (L): 0.461 0.387 ----- -0.102 0.828 0.572 RESID 19 (V): -2.591 0.222 ----- -0.257 0.682 0.487 RESID 20 (P): ----- -0.411 ----- 1.532 -0.595 ----- RESID 21 (D): ----- -0.452 ----- -1.817 -0.122 ----- RESID 22 (G): 2.855 ----- ----- 2.172 ----- -0.612 RESID 23 (R): -5.866 0.574 ----- -2.989 2.180 -0.119 RESID 24 (L): 3.142 0.680 ----- -0.884 1.747 1.260 RESID 25 (A): 6.897 0.947 ----- -1.602 1.077 0.995 RESID 26 (L): -2.956 0.252 ----- 0.244 0.099 0.209 RESID 27 (T): 0.951 -0.389 ----- 3.607 -0.114 0.220 RESID 28 (A): -3.865 0.309 ----- 0.156 4.313 -0.356 RESID 29 (L): -4.562 1.433 ----- -1.062 1.708 0.066 RESID 30 (H): -2.860 0.360 ----- -0.346 1.578 0.545 RESID 31 (K): 3.291 0.545 ----- 1.670 0.353 0.831 RESID 32 (G): 1.025 ----- ----- 2.233 ----- 0.804 RESID 33 (K): -0.285 0.479 ----- -0.279 2.438 -0.445 RESID 34 (D): -0.175 -0.153 ----- 0.221 -1.544 0.917 RESID 35 (Y): -0.380 0.180 ----- -0.846 -0.083 1.202 RESID 36 (Q): 0.076 -0.186 ----- -0.881 0.979 0.495 RESID 37 (G): -0.717 ----- ----- -0.423 ----- -0.082 RESID 38 (K): 4.329 -0.012 ----- -2.430 0.868 0.832 RESID 39 (P): ----- 0.204 ----- 0.247 2.239 ----- RESID 40 (M): -2.622 0.351 ----- -1.719 -6.471 0.989 RESID 41 (F): -10.547 0.960 ----- -0.503 -0.051 0.751 RESID 42 (Y): -7.674 0.425 ----- 0.334 0.905 1.440 RESID 43 (V): -3.768 0.677 ----- 0.405 1.690 0.435 RESID 44 (L): 0.785 0.572 ----- -0.108 0.589 0.737 RESID 45 (F): -5.723 0.682 ----- -0.283 1.110 -0.106 RESID 46 (E): -2.065 0.459 ----- 0.498 1.768 0.640 RESID 47 (L): 0.468 1.119 ----- -1.542 5.798 0.538 RESID 48 (T): -1.406 1.137 ----- -0.881 0.845 1.331 RESID 49 (N): -5.065 0.162 ----- -0.824 1.824 -1.647 RESID 50 (T): -1.144 0.702 ----- -3.583 -2.097 0.023 RESID 51 (T): -2.869 0.573 ----- -1.006 1.292 0.194 RESID 52 (E): -4.407 -0.231 ----- 0.156 0.118 -0.150 RESID 53 (K): -2.179 0.115 ----- -0.290 1.056 0.589 RESID 54 (T): 1.306 -0.351 ----- 2.293 ----- 0.101 RESID 55 (Q): -0.428 0.508 ----- -2.385 2.532 -0.101 RESID 56 (N): 3.473 -0.087 ----- -0.866 2.144 0.341 RESID 57 (I): 8.689 -1.018 ----- 4.134 -1.492 0.417 RESID 58 (Q): -3.119 -0.546 ----- 1.347 -0.490 -0.061 RESID 59 (L): -1.721 -0.212 ----- 0.568 -0.596 -0.092 RESID 60 (M): 1.516 -0.818 ----- 2.847 -0.475 -0.268 RESID 61 (I): -5.055 -0.424 ----- -0.418 -0.743 -0.031 RESID 62 (Q): -3.033 -0.034 ----- -0.610 -0.303 0.047 RESID 63 (S): 0.585 -0.364 ----- 2.190 -0.242 -0.235 RESID 64 (F): -2.325 -1.509 ----- 5.214 -0.095 -0.102 RESID 65 (M): 2.893 0.259 ----- 0.023 2.955 0.490 RESID 66 (E): -0.250 -0.224 ----- -0.745 2.376 0.130 RESID 67 (V): 0.170 0.261 ----- -0.818 0.888 -0.514 RESID 68 (S): -0.369 -0.203 ----- 0.671 0.933 0.659 RESID 69 (Q): -5.882 0.223 ----- 1.480 1.591 -0.099 RESID 70 (T): -2.473 0.181 ----- -0.674 0.286 -0.064 RESID 71 (V): -1.133 -0.266 ----- -0.247 0.650 0.420 RESID 72 (H): ----- -0.015 ----- -1.013 -1.575 ----- RESID 73 (G): -3.257 ----- ----- 0.709 ----- 0.070 RESID 74 (K): -0.684 -0.007 ----- -1.046 -0.690 -0.142 RESID 75 (A): -1.605 -0.194 ----- -0.420 -0.370 -0.092 RESID 76 (Q): 3.209 -0.061 ----- 0.306 -1.518 0.261 RESID 77 (N): 1.912 -0.138 ----- 1.085 -0.137 -0.101 RESID 78 (L): -2.416 0.265 ----- -1.755 -1.870 0.248 RESID 79 (Q): -2.252 -0.099 ----- 0.679 0.219 1.156 RESID 80 (Y): 0.063 -0.026 ----- -1.801 0.295 -0.433 RESID 81 (A): -0.746 0.028 ----- -0.982 0.657 -0.680 RESID 82 (V): -1.940 -0.471 ----- -0.201 -1.446 0.264 RESID 83 (L): 4.381 -0.182 ----- -0.739 2.086 0.027 RESID 84 (T): -4.619 0.154 ----- -2.935 0.571 -0.012 RESID 85 (D): 2.239 -0.394 ----- -0.039 -2.557 0.355 RESID 86 (S): -5.082 -0.468 ----- 1.038 -0.145 -0.026 RESID 87 (P): ----- -0.172 ----- -1.356 -0.749 ----- RESID 88 (F): -3.488 0.284 ----- -0.825 1.495 -0.317 RESID 89 (Q): -1.349 -0.599 ----- 1.296 0.970 -0.885 RESID 90 (D): -3.652 -0.302 ----- 0.605 -1.927 0.132 RESID 91 (K): 3.098 -0.367 ----- 3.034 1.606 -0.390 RESID 92 (L): -2.634 -0.051 ----- -0.338 -0.275 0.493 RESID 93 (D): -0.146 -0.044 ----- 0.350 -0.248 1.093 RESID 94 (R): -4.751 0.269 ----- -1.971 0.464 -1.269 RESID 95 (L): -2.533 -0.135 ----- 0.619 0.750 0.090 RESID 96 (A): -3.068 -0.091 ----- 0.622 0.376 -0.771 RESID 97 (D): -0.395 -0.156 ----- 0.835 -1.505 -0.507 RESID 98 (E): -2.178 0.151 ----- -1.637 0.517 -0.219 RESID 99 (I): 0.720 0.053 ----- -0.691 1.406 1.506 RESID 100 (N): 10.217 -0.365 ----- 1.899 -1.687 0.915 RESID 101 (P): ----- -1.057 ----- 1.492 0.818 ----- RESID 102 (G): -0.161 ----- ----- 0.696 ----- 0.933 RESID 103 (E): 1.790 -0.436 ----- 1.524 -0.048 0.021 RESID 104 (T): -0.890 1.048 ----- -0.751 2.495 -0.204 RESID 105 (I): 0.083 0.050 ----- -0.880 2.298 1.068 RESID 106 (Q): 1.590 0.470 ----- -0.379 -2.649 0.072 RESID 107 (G): 1.830 ----- ----- -2.236 ----- -0.113 RESID 108 (A): -1.557 0.537 ----- -0.213 0.666 -0.632 RESID 109 (Y): 0.540 -0.015 ----- -2.154 3.343 0.484 RESID 110 (P): ----- -0.078 ----- -3.119 -0.730 ----- RESID 111 (Y): 2.549 -0.335 ----- 0.373 -0.583 0.536 RESID 112 (E): -0.703 -0.336 ----- -1.312 0.580 -0.098 RESID 113 (F): -5.285 -0.418 ----- 3.344 0.226 -1.452 RESID 114 (I): -0.728 0.386 ----- 0.167 0.272 -0.007 RESID 115 (N): -2.490 0.011 ----- -1.002 2.619 0.169 RESID 116 (E): 5.707 -0.794 ----- -1.261 0.044 1.445 RESID 117 (N): 0.063 0.101 ----- -0.855 0.547 -0.198 RESID 118 (K): -2.366 0.086 ----- -0.012 1.902 -0.638 RESID 119 (P): ----- 0.158 ----- 0.235 0.768 ----- RESID 120 (V): 1.704 0.225 ----- 1.310 1.137 1.300 RESID 121 (H): 0.333 0.321 ----- 3.173 3.392 0.847 RESID 122 (F): 1.658 0.289 ----- -3.560 2.632 0.980 RESID 123 (K): -1.178 -0.052 ----- -0.767 -0.758 0.399 RESID 124 (F): 4.189 0.840 ----- -0.713 -2.021 0.239 RESID 125 (R): 1.503 0.095 ----- -1.027 -0.689 0.576 RESID 126 (D): -12.859 0.038 ----- ----- ----- -0.700 RESID 127 (R): ----- -0.228 ----- -0.259 2.781 ----- RESID 130 (S): -8.092 -0.411 ----- -0.660 -1.154 -0.730 RESID 131 (L): ----- 0.510 ----- -2.568 1.500 ----- RESID 132 (D): -1.720 -0.109 ----- -1.424 -0.004 -0.340 RESID 133 (E): ----- -0.145 ----- 0.097 -0.775 ----- RESID 134 (P): ----- -0.140 ----- 0.683 -0.668 ----- RESID 135 (I): 1.025 -0.038 ----- -0.218 0.135 0.594 RESID 136 (A): -1.462 0.060 ----- 0.428 3.393 0.174 RESID 137 (S): -3.560 0.014 ----- -0.874 0.181 0.147 RESID 138 (E): -1.928 -0.034 ----- -0.386 1.469 0.564 RESID 139 (E): 0.814 0.742 ----- -1.656 0.492 0.111 RESID 140 (I): 0.885 -0.160 ----- 0.447 -0.182 1.322 RESID 141 (T): 1.399 -0.250 ----- 0.917 0.633 0.191 RESID 142 (I): 1.936 -0.411 ----- 0.166 -0.426 0.613 DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 126 Average Difference: 0.808 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 132 Average Difference: -0.033 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.454 ppm Count: 138 Average Difference: 0.151 +/- 1.451 ppm DATA CS_STAT_INFO CB RMS: 1.621 ppm Count: 130 Average Difference: -0.474 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 126 Average Difference: -0.172 +/- 0.611 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.669 -0.174 RESID 2 (D): CA 54.610 54.610 54.425 0.185 RESID 2 (D): CB 41.142 41.142 41.092 0.050 RESID 3 (E): N 120.353 120.353 124.015 -3.662 RESID 3 (E): HA 4.120 4.120 4.596 -0.475 RESID 3 (E): CA 56.797 56.797 55.767 1.030 RESID 3 (E): CB 30.364 30.364 29.865 0.499 RESID 3 (E): H 8.438 8.438 8.605 -0.167 RESID 4 (V): N 120.733 120.733 122.864 -2.131 RESID 4 (V): HA 3.930 3.930 4.518 -0.588 RESID 4 (V): CA 62.266 62.266 60.161 2.105 RESID 4 (V): CB 32.737 32.737 30.901 1.836 RESID 4 (V): H 8.157 8.157 8.668 -0.511 RESID 5 (L): N 125.359 125.359 123.700 1.659 RESID 5 (L): HA 4.253 4.253 3.902 0.351 RESID 5 (L): CA 54.692 54.692 55.347 -0.655 RESID 5 (L): CB 42.510 42.510 41.518 0.992 RESID 5 (L): H 8.214 8.214 8.647 -0.433 RESID 6 (A): N 124.193 124.193 124.122 0.071 RESID 6 (A): HA 4.239 4.239 4.273 -0.034 RESID 6 (A): CA 52.477 52.477 51.992 0.485 RESID 6 (A): CB 19.385 19.385 17.680 1.706 RESID 6 (A): H 8.256 8.256 8.550 -0.294 RESID 7 (T): N 111.422 111.422 113.161 -1.739 RESID 7 (T): HA 4.218 4.218 3.906 0.312 RESID 7 (T): CA 61.477 61.477 63.023 -1.546 RESID 7 (T): CB 69.698 69.698 66.140 3.558 RESID 7 (T): H 7.925 7.925 8.603 -0.678 RESID 8 (S): N 116.615 116.615 119.996 -3.381 RESID 8 (S): HA 4.415 4.415 4.365 0.050 RESID 8 (S): CA 58.044 58.044 59.850 -1.806 RESID 8 (S): CB 63.794 63.794 62.983 0.811 RESID 8 (S): H 8.149 8.149 8.254 -0.105 RESID 9 (I): N 120.442 120.442 123.947 -3.505 RESID 9 (I): HA 4.077 4.077 4.393 -0.316 RESID 9 (I): CA 61.296 61.296 60.465 0.831 RESID 9 (I): CB 39.032 39.032 38.973 0.059 RESID 9 (I): H 8.089 8.089 7.993 0.096 RESID 10 (G): N 108.657 108.657 108.424 0.233 RESID 10 (G): CA 45.422 45.422 44.412 1.010 RESID 10 (G): H 8.076 8.076 8.290 -0.214 RESID 11 (T): N 110.380 110.380 113.783 -3.403 RESID 11 (T): HA 4.481 4.481 4.576 -0.095 RESID 11 (T): CA 60.114 60.114 61.638 -1.524 RESID 11 (T): CB 72.694 72.694 71.405 1.289 RESID 11 (T): H 8.485 8.485 7.955 0.530 RESID 12 (Y): N 121.121 121.121 127.358 -6.237 RESID 12 (Y): HA 5.113 5.113 5.086 0.027 RESID 12 (Y): CA 56.585 56.585 56.003 0.582 RESID 12 (Y): CB 41.380 41.380 39.342 2.038 RESID 12 (Y): H 8.371 8.371 8.606 -0.235 RESID 13 (E): N 123.546 123.546 124.295 -0.749 RESID 13 (E): HA 3.980 3.980 4.143 -0.163 RESID 13 (E): CA 54.655 54.655 56.087 -1.432 RESID 13 (E): CB 32.322 32.322 31.762 0.560 RESID 13 (E): H 7.606 7.606 8.668 -1.062 RESID 14 (N): N 122.345 122.345 117.774 4.571 RESID 14 (N): HA 4.042 4.042 4.426 -0.384 RESID 14 (N): CA 54.164 54.164 54.022 0.142 RESID 14 (N): CB 37.106 37.106 37.275 -0.169 RESID 14 (N): H 9.101 9.101 8.824 0.277 RESID 15 (R): N 109.965 109.965 111.819 -1.854 RESID 15 (R): HA 3.663 3.663 3.966 -0.303 RESID 15 (R): CA 56.613 56.613 57.620 -1.007 RESID 15 (R): CB 27.468 27.468 28.218 -0.750 RESID 15 (R): H 8.341 8.341 8.630 -0.289 RESID 16 (T): N 111.186 111.186 113.260 -2.074 RESID 16 (T): HA 4.854 4.854 4.854 -0.000 RESID 16 (T): CA 61.606 61.606 61.306 0.300 RESID 16 (T): CB 70.614 70.614 72.525 -1.911 RESID 16 (T): H 6.798 6.798 7.787 -0.989 RESID 17 (L): N 130.576 130.576 124.696 5.880 RESID 17 (L): HA 4.786 4.786 5.139 -0.353 RESID 17 (L): CA 53.360 53.360 53.968 -0.608 RESID 17 (L): CB 45.303 45.303 45.213 0.090 RESID 17 (L): H 9.474 9.474 8.637 0.837 RESID 18 (L): N 128.353 128.353 126.483 1.870 RESID 18 (L): HA 4.814 4.814 4.369 0.445 RESID 18 (L): CA 54.527 54.527 54.836 -0.308 RESID 18 (L): CB 44.038 44.038 42.753 1.285 RESID 18 (L): H 8.818 8.818 8.553 0.265 RESID 19 (V): N 117.630 117.630 121.344 -3.714 RESID 19 (V): HA 4.723 4.723 4.627 0.096 RESID 19 (V): CA 58.097 58.097 58.045 0.052 RESID 19 (V): CB 33.060 33.060 33.661 -0.601 RESID 19 (V): H 8.453 8.453 7.794 0.659 RESID 20 (P): HA 4.052 4.052 4.578 -0.526 RESID 20 (P): CA 66.244 66.244 64.052 2.192 RESID 20 (P): CB 31.738 31.738 31.900 -0.162 RESID 21 (D): HA 4.315 4.315 4.368 -0.053 RESID 21 (D): CA 54.850 54.850 55.853 -1.004 RESID 21 (D): CB 42.022 42.022 40.649 1.373 RESID 22 (G): N 106.832 106.832 104.168 2.664 RESID 22 (G): CA 47.252 47.252 45.144 2.108 RESID 22 (G): H 7.496 7.496 7.411 0.085 RESID 23 (R): N 115.061 115.061 119.625 -4.564 RESID 23 (R): HA 5.346 5.346 4.349 0.997 RESID 23 (R): CA 52.996 52.996 56.261 -3.265 RESID 23 (R): CB 34.254 34.254 31.679 2.575 RESID 23 (R): H 7.883 7.883 8.163 -0.280 RESID 24 (L): N 127.899 127.899 125.433 2.466 RESID 24 (L): HA 5.380 5.380 4.662 0.718 RESID 24 (L): CA 53.067 53.067 54.335 -1.268 RESID 24 (L): CB 45.975 45.975 45.369 0.606 RESID 24 (L): H 9.178 9.178 7.864 1.314 RESID 25 (A): N 128.627 128.627 124.484 4.143 RESID 25 (A): HA 5.253 5.253 4.483 0.770 RESID 25 (A): CA 49.903 49.903 51.226 -1.323 RESID 25 (A): CB 21.479 21.479 21.625 -0.146 RESID 25 (A): H 9.285 9.285 8.202 1.083 RESID 26 (L): N 122.462 122.462 126.783 -4.321 RESID 26 (L): HA 4.721 4.721 4.605 0.116 RESID 26 (L): CA 54.460 54.460 53.996 0.464 RESID 26 (L): CB 40.440 40.440 39.427 1.013 RESID 26 (L): H 8.780 8.780 8.519 0.261 RESID 27 (T): N 118.381 118.381 118.030 0.351 RESID 27 (T): HA 4.003 4.003 4.240 -0.237 RESID 27 (T): CA 63.523 63.523 62.874 0.649 RESID 27 (T): CB 68.499 68.499 70.005 -1.506 RESID 27 (T): H 8.890 8.890 8.136 0.754 RESID 28 (A): N 119.157 119.157 123.258 -4.101 RESID 28 (A): HA 4.245 4.245 4.389 -0.144 RESID 28 (A): CA 52.520 52.520 52.277 0.243 RESID 28 (A): CB 22.603 22.603 19.843 2.760 RESID 28 (A): H 7.552 7.552 7.391 0.161 RESID 29 (L): N 118.420 118.420 124.350 -5.930 RESID 29 (L): HA 5.486 5.486 4.142 1.344 RESID 29 (L): CA 53.939 53.939 55.181 -1.242 RESID 29 (L): CB 44.287 44.287 42.628 1.659 RESID 29 (L): H 8.008 8.008 7.980 0.028 RESID 30 (H): N 117.771 117.771 121.621 -3.850 RESID 30 (H): HA 5.233 5.233 4.998 0.235 RESID 30 (H): CA 54.100 54.100 54.496 -0.396 RESID 30 (H): CB 34.595 34.595 32.953 1.642 RESID 30 (H): H 8.579 8.579 8.137 0.442 RESID 31 (K): N 125.291 125.291 122.393 2.898 RESID 31 (K): HA 4.822 4.822 4.616 0.206 RESID 31 (K): CA 57.744 57.744 55.544 2.200 RESID 31 (K): CB 34.158 34.158 33.622 0.536 RESID 31 (K): H 9.542 9.542 8.627 0.915 RESID 32 (G): N 110.657 110.657 109.838 0.819 RESID 32 (G): CA 46.179 46.179 43.934 2.245 RESID 32 (G): H 8.734 8.734 8.299 0.435 RESID 33 (K): N 119.230 119.230 120.522 -1.292 RESID 33 (K): HA 5.120 5.120 4.628 0.492 RESID 33 (K): CA 54.426 54.426 54.656 -0.230 RESID 33 (K): CB 37.121 37.121 35.552 1.569 RESID 33 (K): H 7.886 7.886 8.310 -0.424 RESID 34 (D): N 121.332 121.332 119.963 1.369 RESID 34 (D): HA 4.546 4.546 4.701 -0.155 RESID 34 (D): CA 52.177 52.177 51.976 0.201 RESID 34 (D): CB 40.827 40.827 42.267 -1.440 RESID 34 (D): H 9.153 9.153 8.189 0.964 RESID 35 (Y): N 115.225 115.225 115.548 -0.323 RESID 35 (Y): HA 4.448 4.448 4.299 0.149 RESID 35 (Y): CA 59.552 59.552 60.248 -0.696 RESID 35 (Y): CB 37.710 37.710 37.816 -0.106 RESID 35 (Y): H 8.833 8.833 7.619 1.214 RESID 36 (Q): N 119.307 119.307 119.181 0.126 RESID 36 (Q): HA 4.226 4.226 4.447 -0.221 RESID 36 (Q): CA 54.111 54.111 54.898 -0.786 RESID 36 (Q): CB 29.617 29.617 28.912 0.705 RESID 36 (Q): H 7.969 7.969 7.708 0.261 RESID 37 (G): N 107.990 107.990 108.649 -0.659 RESID 37 (G): CA 45.817 45.817 46.319 -0.502 RESID 37 (G): H 8.183 8.183 8.316 -0.133 RESID 38 (K): N 122.006 122.006 117.449 4.557 RESID 38 (K): HA 4.465 4.465 4.549 -0.084 RESID 38 (K): CA 54.404 54.404 56.906 -2.502 RESID 38 (K): CB 34.126 34.126 33.428 0.698 RESID 38 (K): H 8.644 8.644 7.864 0.780 RESID 39 (P): HA 4.705 4.705 4.736 -0.031 RESID 39 (P): CA 63.889 63.889 63.460 0.429 RESID 39 (P): CB 32.917 32.917 30.508 2.409 RESID 40 (M): N 119.492 119.492 122.799 -3.307 RESID 40 (M): HA 4.768 4.768 4.395 0.373 RESID 40 (M): CA 53.101 53.101 54.811 -1.710 RESID 40 (M): CB 30.509 30.509 36.982 -6.473 RESID 40 (M): H 8.782 8.782 8.108 0.674 RESID 41 (F): N 111.715 111.715 120.419 -8.704 RESID 41 (F): HA 5.179 5.179 4.171 1.008 RESID 41 (F): CA 56.816 56.816 57.354 -0.538 RESID 41 (F): CB 41.614 41.614 41.140 0.474 RESID 41 (F): H 8.972 8.972 7.769 1.203 RESID 42 (Y): N 116.245 116.245 123.425 -7.180 RESID 42 (Y): HA 4.863 4.863 4.305 0.558 RESID 42 (Y): CA 56.522 56.522 56.517 0.005 RESID 42 (Y): CB 41.597 41.597 41.541 0.056 RESID 42 (Y): H 9.607 9.607 8.152 1.455 RESID 43 (V): N 120.036 120.036 123.603 -3.567 RESID 43 (V): HA 4.697 4.697 4.058 0.639 RESID 43 (V): CA 61.821 61.821 61.273 0.548 RESID 43 (V): CB 33.676 33.676 31.799 1.877 RESID 43 (V): H 8.946 8.946 8.365 0.581 RESID 44 (L): N 128.688 128.688 128.321 0.367 RESID 44 (L): HA 4.807 4.807 4.169 0.638 RESID 44 (L): CA 54.638 54.638 54.547 0.091 RESID 44 (L): CB 40.502 40.502 39.514 0.988 RESID 44 (L): H 8.904 8.904 7.987 0.917 RESID 45 (F): N 115.417 115.417 120.824 -5.407 RESID 45 (F): HA 5.997 5.997 5.549 0.448 RESID 45 (F): CA 55.167 55.167 54.270 0.896 RESID 45 (F): CB 43.712 43.712 42.521 1.191 RESID 45 (F): H 7.680 7.680 7.502 0.178 RESID 46 (E): N 119.543 119.543 121.978 -2.435 RESID 46 (E): HA 5.140 5.140 4.606 0.534 RESID 46 (E): CA 54.955 54.955 54.721 0.234 RESID 46 (E): CB 33.072 33.072 30.579 2.493 RESID 46 (E): H 9.210 9.210 8.818 0.392 RESID 47 (L): N 127.871 127.871 126.882 0.989 RESID 47 (L): HA 5.695 5.695 4.682 1.013 RESID 47 (L): CA 53.073 53.073 54.729 -1.656 RESID 47 (L): CB 47.358 47.358 41.996 5.362 RESID 47 (L): H 9.138 9.138 8.187 0.951 RESID 48 (T): N 121.524 121.524 124.071 -2.547 RESID 48 (T): HA 5.631 5.631 4.501 1.130 RESID 48 (T): CA 61.022 61.022 62.084 -1.062 RESID 48 (T): CB 71.321 71.321 70.123 1.198 RESID 48 (T): H 9.346 9.346 7.951 1.395 RESID 49 (N): N 121.340 121.340 126.332 -4.992 RESID 49 (N): HA 4.899 4.899 4.714 0.185 RESID 49 (N): CA 51.532 51.532 52.191 -0.659 RESID 49 (N): CB 39.518 39.518 37.576 1.942 RESID 49 (N): H 7.464 7.464 9.121 -1.657 RESID 50 (T): N 117.728 117.728 117.641 0.087 RESID 50 (T): HA 4.829 4.829 4.241 0.588 RESID 50 (T): CA 60.820 60.820 63.974 -3.154 RESID 50 (T): CB 67.094 67.094 68.814 -1.720 RESID 50 (T): H 8.412 8.412 8.338 0.074 RESID 51 (T): N 111.759 111.759 114.989 -3.230 RESID 51 (T): HA 4.811 4.811 4.237 0.574 RESID 51 (T): CA 61.545 61.545 62.455 -0.910 RESID 51 (T): CB 71.102 71.102 70.692 0.410 RESID 51 (T): H 7.893 7.893 7.437 0.456 RESID 52 (E): N 113.104 113.104 119.113 -6.009 RESID 52 (E): HA 4.293 4.293 4.513 -0.220 RESID 52 (E): CA 55.785 55.785 55.506 0.279 RESID 52 (E): CB 30.000 30.000 29.575 0.425 RESID 52 (E): H 8.429 8.429 8.557 -0.128 RESID 53 (K): N 117.761 117.761 119.800 -2.039 RESID 53 (K): HA 4.734 4.734 4.603 0.131 RESID 53 (K): CA 54.257 54.257 55.212 -0.955 RESID 53 (K): CB 36.559 36.559 34.880 1.679 RESID 53 (K): H 8.082 8.082 7.610 0.472 RESID 54 (T): N 117.683 117.683 115.711 1.972 RESID 54 (T): HA 4.148 4.148 4.523 -0.375 RESID 54 (T): CA 64.263 64.263 61.836 2.427 RESID 54 (T): H 8.456 8.456 8.441 0.015 RESID 55 (Q): N 120.501 120.501 120.673 -0.172 RESID 55 (Q): HA 4.706 4.706 4.218 0.488 RESID 55 (Q): CA 53.329 53.329 55.535 -2.206 RESID 55 (Q): CB 31.772 31.772 29.241 2.531 RESID 55 (Q): H 7.808 7.808 7.858 -0.050 RESID 56 (N): N 119.770 119.770 116.959 2.811 RESID 56 (N): HA 4.758 4.758 4.785 -0.027 RESID 56 (N): CA 54.054 54.054 54.814 -0.760 RESID 56 (N): CB 40.984 40.984 39.111 1.873 RESID 56 (N): H 8.867 8.867 8.470 0.397 RESID 57 (I): N 126.827 126.827 119.208 7.619 RESID 57 (I): HA 3.194 3.194 4.188 -0.994 RESID 57 (I): CA 67.562 67.562 63.716 3.846 RESID 57 (I): CB 37.098 37.098 38.602 -1.504 RESID 57 (I): H 8.527 8.527 7.955 0.572 RESID 58 (Q): N 118.287 118.287 121.197 -2.910 RESID 58 (Q): HA 3.723 3.723 4.248 -0.525 RESID 58 (Q): CA 60.514 60.514 59.415 1.099 RESID 58 (Q): CB 27.790 27.790 28.402 -0.612 RESID 58 (Q): H 7.916 7.916 8.377 -0.461 RESID 59 (L): N 115.970 115.970 118.003 -2.033 RESID 59 (L): HA 3.948 3.948 4.054 -0.106 RESID 59 (L): CA 57.705 57.705 56.903 0.802 RESID 59 (L): CB 41.181 41.181 41.888 -0.707 RESID 59 (L): H 8.114 8.114 7.916 0.198 RESID 60 (M): N 118.876 118.876 115.434 3.442 RESID 60 (M): HA 3.433 3.433 4.099 -0.666 RESID 60 (M): CA 60.831 60.831 57.673 3.158 RESID 60 (M): CB 33.127 33.127 33.662 -0.535 RESID 60 (M): H 7.990 7.990 7.988 0.002 RESID 61 (I): N 115.402 115.402 121.521 -6.119 RESID 61 (I): HA 3.458 3.458 3.763 -0.305 RESID 61 (I): CA 63.751 63.751 63.799 -0.048 RESID 61 (I): CB 35.812 35.812 36.287 -0.475 RESID 61 (I): H 7.914 7.914 7.754 0.160 RESID 62 (Q): N 114.407 114.407 117.119 -2.712 RESID 62 (Q): HA 4.068 4.068 4.262 -0.194 RESID 62 (Q): CA 57.900 57.900 57.425 0.475 RESID 62 (Q): CB 28.576 28.576 28.908 -0.332 RESID 62 (Q): H 7.890 7.890 8.043 -0.153 RESID 63 (S): N 112.761 112.761 113.263 -0.502 RESID 63 (S): HA 4.107 4.107 4.512 -0.405 RESID 63 (S): CA 61.235 61.235 58.768 2.467 RESID 63 (S): CB 63.320 63.320 64.447 -1.127 RESID 63 (S): H 7.570 7.570 7.988 -0.418 RESID 64 (F): N 117.901 117.901 119.579 -1.678 RESID 64 (F): HA 3.456 3.456 4.844 -1.388 RESID 64 (F): CA 63.826 63.826 57.541 6.285 RESID 64 (F): CB 40.647 40.647 41.537 -0.890 RESID 64 (F): H 7.456 7.456 7.516 -0.060 RESID 65 (M): N 117.747 117.747 118.199 -0.452 RESID 65 (M): HA 4.975 4.975 4.603 0.372 RESID 65 (M): CA 54.753 54.753 54.699 0.054 RESID 65 (M): CB 37.189 37.189 36.405 0.784 RESID 65 (M): H 8.172 8.172 7.932 0.240 RESID 66 (E): N 124.224 124.224 121.906 2.318 RESID 66 (E): HA 4.351 4.351 4.591 -0.240 RESID 66 (E): CA 54.433 54.433 55.296 -0.863 RESID 66 (E): CB 33.294 33.294 33.888 -0.594 RESID 66 (E): H 8.564 8.564 7.863 0.701 RESID 67 (V): N 126.029 126.029 119.180 6.849 RESID 67 (V): HA 4.434 4.434 4.268 0.166 RESID 67 (V): CA 60.792 60.792 60.615 0.177 RESID 67 (V): CB 33.862 33.862 34.199 -0.337 RESID 67 (V): H 7.974 7.974 8.408 -0.434 RESID 68 (S): N 118.914 118.914 117.251 1.663 RESID 68 (S): HA 5.135 5.135 4.883 0.252 RESID 68 (S): CA 57.455 57.455 57.556 -0.101 RESID 68 (S): CB 67.691 67.691 65.540 2.151 RESID 68 (S): H 8.899 8.899 8.191 0.708 RESID 69 (Q): N 113.036 113.036 119.968 -6.932 RESID 69 (Q): HA 4.610 4.610 4.680 -0.070 RESID 69 (Q): CA 56.376 56.376 54.788 1.588 RESID 69 (Q): CB 35.685 35.685 33.918 1.767 RESID 69 (Q): H 8.287 8.287 8.068 0.219 RESID 70 (T): N 115.321 115.321 116.560 -1.239 RESID 70 (T): HA 4.510 4.510 4.821 -0.311 RESID 70 (T): CA 62.228 62.228 62.495 -0.267 RESID 70 (T): CB 69.190 69.190 69.532 -0.342 RESID 70 (T): H 8.393 8.393 8.497 -0.104 RESID 71 (V): N 124.536 124.536 121.887 2.649 RESID 71 (V): HA 3.983 3.983 4.208 -0.225 RESID 71 (V): CA 61.379 61.379 62.735 -1.356 RESID 71 (V): CB 34.505 34.505 33.053 1.452 RESID 71 (V): H 8.716 8.716 8.268 0.448 RESID 72 (H): HA 4.253 4.253 4.363 -0.110 RESID 72 (H): CA 55.959 55.959 57.117 -1.158 RESID 72 (H): CB 27.537 27.537 29.175 -1.638 RESID 73 (G): N 101.723 101.723 105.396 -3.673 RESID 73 (G): CA 45.529 45.529 45.120 0.409 RESID 73 (G): H 8.407 8.407 8.255 0.152 RESID 74 (K): N 119.652 119.652 116.449 3.203 RESID 74 (K): HA 4.506 4.506 4.503 0.003 RESID 74 (K): CA 54.335 54.335 54.528 -0.193 RESID 74 (K): CB 35.167 35.167 34.436 0.731 RESID 74 (K): H 7.594 7.594 7.557 0.037 RESID 75 (A): N 126.103 126.103 122.628 3.475 RESID 75 (A): HA 4.163 4.163 4.770 -0.607 RESID 75 (A): CA 52.616 52.616 51.403 1.213 RESID 75 (A): CB 19.103 19.103 20.046 -0.943 RESID 75 (A): H 8.461 8.461 8.418 0.043 RESID 76 (Q): N 122.907 122.907 123.319 -0.412 RESID 76 (Q): HA 4.424 4.424 4.522 -0.098 RESID 76 (Q): CA 54.344 54.344 54.136 0.208 RESID 76 (Q): CB 31.224 31.224 32.086 -0.862 RESID 76 (Q): H 8.755 8.755 8.757 -0.002 RESID 77 (N): N 123.222 123.222 122.273 0.949 RESID 77 (N): HA 4.631 4.631 4.457 0.174 RESID 77 (N): CA 53.665 53.665 53.204 0.461 RESID 77 (N): CB 37.800 37.800 37.782 0.018 RESID 77 (N): H 8.604 8.604 8.719 -0.115 RESID 78 (L): N 120.379 120.379 124.525 -4.146 RESID 78 (L): HA 4.462 4.462 4.304 0.158 RESID 78 (L): CA 54.399 54.399 56.257 -1.858 RESID 78 (L): CB 40.109 40.109 40.858 -0.749 RESID 78 (L): H 8.385 8.385 7.976 0.409 RESID 79 (Q): N 119.736 119.736 122.774 -3.038 RESID 79 (Q): HA 4.351 4.351 4.806 -0.455 RESID 79 (Q): CA 54.189 54.189 53.480 0.709 RESID 79 (Q): CB 30.978 30.978 32.404 -1.425 RESID 79 (Q): H 9.012 9.012 8.104 0.908 RESID 80 (Y): N 121.366 121.366 121.022 0.344 RESID 80 (Y): HA 4.407 4.407 4.445 -0.038 RESID 80 (Y): CA 57.706 57.706 59.686 -1.980 RESID 80 (Y): CB 39.071 39.071 38.825 0.246 RESID 80 (Y): H 8.108 8.108 8.763 -0.655 RESID 81 (A): N 130.881 130.881 130.746 0.135 RESID 81 (A): HA 4.293 4.293 4.418 -0.125 RESID 81 (A): CA 50.563 50.563 50.976 -0.413 RESID 81 (A): CB 20.178 20.178 20.055 0.123 RESID 81 (A): H 7.087 7.087 7.657 -0.570 RESID 82 (V): N 121.155 121.155 121.602 -0.447 RESID 82 (V): HA 3.621 3.621 4.301 -0.680 RESID 82 (V): CA 63.290 63.290 63.284 0.006 RESID 82 (V): CB 31.566 31.566 32.737 -1.171 RESID 82 (V): H 8.741 8.741 8.662 0.079 RESID 83 (L): N 126.312 126.312 120.787 5.525 RESID 83 (L): HA 4.675 4.675 4.815 -0.140 RESID 83 (L): CA 53.754 53.754 54.148 -0.394 RESID 83 (L): CB 45.358 45.358 44.038 1.319 RESID 83 (L): H 8.186 8.186 7.972 0.214 RESID 84 (T): N 111.971 111.971 116.525 -4.554 RESID 84 (T): HA 4.271 4.271 4.096 0.175 RESID 84 (T): CA 61.429 61.429 64.527 -3.098 RESID 84 (T): CB 69.548 69.548 69.159 0.389 RESID 84 (T): H 8.562 8.562 8.711 -0.149 RESID 85 (D): N 120.660 120.660 118.990 1.670 RESID 85 (D): HA 4.423 4.423 4.885 -0.462 RESID 85 (D): CA 53.912 53.912 53.603 0.309 RESID 85 (D): CB 41.526 41.526 42.590 -1.064 RESID 85 (D): H 8.230 8.230 8.069 0.161 RESID 86 (S): N 111.879 111.879 116.874 -4.995 RESID 86 (S): HA 4.760 4.760 4.907 -0.147 RESID 86 (S): CA 55.841 55.841 56.434 -0.593 RESID 86 (S): CB 65.439 65.439 66.177 -0.737 RESID 86 (S): H 8.491 8.491 8.420 0.071 RESID 87 (P): HA 4.264 4.264 4.408 -0.144 RESID 87 (P): CA 63.136 63.136 63.882 -0.746 RESID 87 (P): CB 31.420 31.420 32.006 -0.586 RESID 88 (F): N 114.380 114.380 118.271 -3.891 RESID 88 (F): HA 4.850 4.850 4.507 0.343 RESID 88 (F): CA 55.237 55.237 56.766 -1.529 RESID 88 (F): CB 38.836 38.836 37.851 0.985 RESID 88 (F): H 7.530 7.530 8.133 -0.603 RESID 89 (Q): N 120.034 120.034 120.092 -0.058 RESID 89 (Q): HA 3.508 3.508 4.205 -0.697 RESID 89 (Q): CA 59.421 59.421 58.104 1.317 RESID 89 (Q): CB 29.214 29.214 29.033 0.181 RESID 89 (Q): H 7.159 7.159 7.750 -0.591 RESID 90 (D): N 113.912 113.912 118.122 -4.210 RESID 90 (D): HA 4.191 4.191 4.430 -0.239 RESID 90 (D): CA 56.751 56.751 56.660 0.091 RESID 90 (D): CB 39.127 39.127 40.886 -1.759 RESID 90 (D): H 8.613 8.613 8.208 0.405 RESID 91 (K): N 117.511 117.511 114.307 3.204 RESID 91 (K): HA 4.037 4.037 4.305 -0.268 RESID 91 (K): CA 58.560 58.560 56.853 1.707 RESID 91 (K): CB 34.402 34.402 33.109 1.293 RESID 91 (K): H 7.255 7.255 7.338 -0.083 RESID 92 (L): N 120.101 120.101 122.326 -2.225 RESID 92 (L): HA 4.192 4.192 4.142 0.050 RESID 92 (L): CA 57.164 57.164 57.610 -0.446 RESID 92 (L): CB 42.008 42.008 41.900 0.108 RESID 92 (L): H 8.073 8.073 7.556 0.517 RESID 93 (D): N 119.083 119.083 118.262 0.821 RESID 93 (D): HA 4.303 4.303 4.345 -0.042 RESID 93 (D): CA 56.796 56.796 56.879 -0.083 RESID 93 (D): CB 40.124 40.124 40.285 -0.161 RESID 93 (D): H 8.623 8.623 7.910 0.713 RESID 94 (R): N 114.229 114.229 119.795 -5.566 RESID 94 (R): HA 4.255 4.255 4.128 0.127 RESID 94 (R): CA 56.670 56.670 58.165 -1.495 RESID 94 (R): CB 29.763 29.763 29.616 0.147 RESID 94 (R): H 7.090 7.090 7.286 -0.196 RESID 95 (L): N 114.999 114.999 117.535 -2.536 RESID 95 (L): HA 3.867 3.867 4.139 -0.272 RESID 95 (L): CA 57.695 57.695 57.291 0.404 RESID 95 (L): CB 41.667 41.667 41.171 0.496 RESID 95 (L): H 7.586 7.586 7.682 -0.096 RESID 96 (A): N 114.369 114.369 117.490 -3.121 RESID 96 (A): HA 4.337 4.337 4.433 -0.096 RESID 96 (A): CA 51.941 51.941 51.206 0.735 RESID 96 (A): CB 19.587 19.587 19.075 0.512 RESID 96 (A): H 6.963 6.963 7.389 -0.426 RESID 97 (D): N 118.557 118.557 119.072 -0.515 RESID 97 (D): HA 4.720 4.720 4.926 -0.206 RESID 97 (D): CA 53.723 53.723 52.416 1.307 RESID 97 (D): CB 42.898 42.898 44.301 -1.403 RESID 97 (D): H 7.640 7.640 8.052 -0.412 RESID 98 (E): N 115.138 115.138 118.071 -2.933 RESID 98 (E): HA 4.932 4.932 4.921 0.011 RESID 98 (E): CA 54.499 54.499 56.017 -1.518 RESID 98 (E): CB 31.990 31.990 32.341 -0.351 RESID 98 (E): H 8.202 8.202 8.535 -0.333 RESID 99 (I): N 117.154 117.154 114.890 2.264 RESID 99 (I): HA 4.581 4.581 4.520 0.061 RESID 99 (I): CA 58.233 58.233 58.259 -0.026 RESID 99 (I): CB 41.741 41.741 40.142 1.599 RESID 99 (I): H 9.169 9.169 7.795 1.374 RESID 100 (N): N 128.798 128.798 119.297 9.501 RESID 100 (N): HA 4.769 4.769 5.175 -0.406 RESID 100 (N): CA 52.778 52.778 50.860 1.918 RESID 100 (N): CB 37.750 37.750 39.831 -2.081 RESID 100 (N): H 9.529 9.529 8.798 0.731 RESID 101 (P): HA 3.880 3.880 4.886 -1.006 RESID 101 (P): CA 64.788 64.788 63.159 1.629 RESID 101 (P): CB 31.572 31.572 30.782 0.790 RESID 102 (G): N 113.286 113.286 113.488 -0.202 RESID 102 (G): CA 45.541 45.541 44.905 0.636 RESID 102 (G): H 9.296 9.296 8.165 1.131 RESID 103 (E): N 121.918 121.918 119.578 2.340 RESID 103 (E): HA 4.334 4.334 4.738 -0.404 RESID 103 (E): CA 56.048 56.048 54.823 1.225 RESID 103 (E): CB 32.046 32.046 32.853 -0.807 RESID 103 (E): H 7.990 7.990 7.748 0.242 RESID 104 (T): N 117.994 117.994 116.329 1.665 RESID 104 (T): HA 5.633 5.633 4.579 1.054 RESID 104 (T): CA 61.439 61.439 62.059 -0.620 RESID 104 (T): CB 70.799 70.799 68.110 2.689 RESID 104 (T): H 8.274 8.274 8.416 -0.142 RESID 105 (I): N 121.147 121.147 123.665 -2.518 RESID 105 (I): HA 4.661 4.661 4.707 -0.046 RESID 105 (I): CA 57.957 57.957 59.150 -1.193 RESID 105 (I): CB 43.159 43.159 41.197 1.962 RESID 105 (I): H 9.287 9.287 8.175 1.112 RESID 106 (Q): N 120.172 120.172 115.901 4.271 RESID 106 (Q): HA 5.051 5.051 4.801 0.250 RESID 106 (Q): CA 54.356 54.356 54.517 -0.161 RESID 106 (Q): CB 29.428 29.428 31.643 -2.215 RESID 106 (Q): H 8.187 8.187 8.130 0.057 RESID 107 (G): N 107.295 107.295 105.851 1.444 RESID 107 (G): CA 43.450 43.450 45.488 -2.038 RESID 107 (G): H 7.603 7.603 7.736 -0.133 RESID 108 (A): N 118.777 118.777 119.728 -0.951 RESID 108 (A): HA 5.381 5.381 4.342 1.039 RESID 108 (A): CA 50.255 50.255 50.882 -0.627 RESID 108 (A): CB 23.229 23.229 21.696 1.533 RESID 108 (A): H 7.070 7.070 7.819 -0.749 RESID 109 (Y): N 119.503 119.503 117.588 1.915 RESID 109 (Y): HA 4.974 4.974 4.725 0.249 RESID 109 (Y): CA 53.835 53.835 56.685 -2.850 RESID 109 (Y): CB 43.864 43.864 40.441 3.423 RESID 109 (Y): H 8.826 8.826 8.200 0.626 RESID 110 (P): HA 4.698 4.698 4.463 0.235 RESID 110 (P): CA 59.900 59.900 62.535 -2.635 RESID 110 (P): CB 32.590 32.590 32.822 -0.232 RESID 111 (Y): N 121.125 121.125 118.509 2.616 RESID 111 (Y): HA 4.635 4.635 5.086 -0.451 RESID 111 (Y): CA 56.766 56.766 56.432 0.334 RESID 111 (Y): CB 41.651 41.651 42.631 -0.980 RESID 111 (Y): H 8.549 8.549 7.689 0.860 RESID 112 (E): N 120.209 120.209 120.966 -0.757 RESID 112 (E): HA 4.053 4.053 4.366 -0.313 RESID 112 (E): CA 55.527 55.527 57.152 -1.625 RESID 112 (E): CB 30.690 30.690 29.966 0.724 RESID 112 (E): H 8.684 8.684 8.715 -0.031 RESID 113 (F): N 120.239 120.239 125.557 -5.318 RESID 113 (F): HA 4.184 4.184 4.599 -0.415 RESID 113 (F): CA 61.112 61.112 57.274 3.838 RESID 113 (F): CB 39.856 39.856 39.555 0.301 RESID 113 (F): H 7.304 7.304 8.661 -1.357 RESID 114 (I): N 118.751 118.751 117.977 0.774 RESID 114 (I): HA 4.056 4.056 3.749 0.307 RESID 114 (I): CA 64.556 64.556 64.062 0.494 RESID 114 (I): CB 37.905 37.905 37.369 0.536 RESID 114 (I): H 8.087 8.087 8.216 -0.129 RESID 115 (N): N 114.845 114.845 115.205 -0.360 RESID 115 (N): HA 4.717 4.717 4.746 -0.029 RESID 115 (N): CA 52.000 52.000 52.726 -0.726 RESID 115 (N): CB 40.457 40.457 38.171 2.286 RESID 115 (N): H 8.469 8.469 8.078 0.391 RESID 116 (E): N 125.239 125.239 120.145 5.094 RESID 116 (E): HA 2.482 2.482 3.199 -0.717 RESID 116 (E): CA 57.294 57.294 58.638 -1.344 RESID 116 (E): CB 29.030 29.030 28.681 0.349 RESID 116 (E): H 9.265 9.265 7.902 1.363 RESID 117 (N): N 115.333 115.333 114.917 0.416 RESID 117 (N): HA 4.607 4.607 4.553 0.054 RESID 117 (N): CA 53.084 53.084 53.484 -0.400 RESID 117 (N): CB 39.189 39.189 38.808 0.381 RESID 117 (N): H 8.177 8.177 8.245 -0.068 RESID 118 (K): N 118.115 118.115 120.287 -2.172 RESID 118 (K): HA 4.720 4.720 4.617 0.103 RESID 118 (K): CA 52.858 52.858 52.633 0.225 RESID 118 (K): CB 34.130 34.130 32.320 1.810 RESID 118 (K): H 7.131 7.131 7.650 -0.519 RESID 119 (P): HA 4.374 4.374 4.275 0.099 RESID 119 (P): CA 62.414 62.414 62.500 -0.086 RESID 119 (P): CB 33.189 33.189 32.044 1.145 RESID 120 (V): N 121.881 121.881 121.043 0.838 RESID 120 (V): HA 4.128 4.128 3.893 0.235 RESID 120 (V): CA 61.730 61.730 61.226 0.504 RESID 120 (V): CB 33.590 33.590 32.114 1.476 RESID 120 (V): H 8.969 8.969 7.395 1.574 RESID 121 (H): N 124.718 124.718 128.726 -4.008 RESID 121 (H): HA 4.813 4.813 4.495 0.318 RESID 121 (H): CA 55.260 55.260 53.986 1.274 RESID 121 (H): CB 30.080 30.080 28.276 1.804 RESID 121 (H): H 8.936 8.936 8.838 0.098 RESID 122 (F): N 124.491 124.491 123.249 1.242 RESID 122 (F): HA 4.387 4.387 4.168 0.219 RESID 122 (F): CA 56.676 56.676 59.515 -2.839 RESID 122 (F): CB 41.204 41.204 38.332 2.872 RESID 122 (F): H 8.926 8.926 7.644 1.282 RESID 123 (K): N 120.406 120.406 121.584 -1.178 RESID 123 (K): HA 4.491 4.491 5.266 -0.775 RESID 123 (K): CA 54.386 54.386 54.409 -0.023 RESID 123 (K): CB 35.798 35.798 36.937 -1.139 RESID 123 (K): H 8.355 8.355 7.631 0.724 RESID 124 (F): N 120.066 120.066 117.751 2.315 RESID 124 (F): HA 5.526 5.526 4.729 0.797 RESID 124 (F): CA 56.522 56.522 57.178 -0.656 RESID 124 (F): CB 41.736 41.736 43.429 -1.693 RESID 124 (F): H 8.202 8.202 8.181 0.021 RESID 125 (R): N 120.944 120.944 122.024 -1.080 RESID 125 (R): HA 4.653 4.653 4.587 0.066 RESID 125 (R): CA 55.400 55.400 55.987 -0.587 RESID 125 (R): CB 33.254 33.254 34.493 -1.239 RESID 125 (R): H 8.873 8.873 8.512 0.361 RESID 126 (D): N 110.695 110.695 123.466 -12.771 RESID 126 (D): HA 4.677 4.677 5.423 -0.746 RESID 126 (D): H 8.204 8.204 8.666 -0.462 RESID 127 (R): HA 4.349 4.349 4.515 -0.166 RESID 127 (R): CA 54.368 54.368 55.045 -0.677 RESID 127 (R): CB 31.812 31.812 28.151 3.661 RESID 130 (S): N 111.054 111.054 119.437 -8.383 RESID 130 (S): HA 4.112 4.112 4.811 -0.699 RESID 130 (S): CA 58.364 58.364 57.925 0.439 RESID 130 (S): CB 63.493 63.493 64.657 -1.164 RESID 130 (S): H 7.687 7.687 8.010 -0.323 RESID 131 (L): HA 4.352 4.352 4.635 -0.283 RESID 131 (L): CA 54.468 54.468 55.614 -1.146 RESID 131 (L): CB 41.982 41.982 42.348 -0.366 RESID 132 (D): N 119.611 119.611 121.841 -2.230 RESID 132 (D): HA 4.545 4.545 4.513 0.032 RESID 132 (D): CA 54.078 54.078 54.470 -0.392 RESID 132 (D): CB 42.334 42.334 41.749 0.585 RESID 132 (D): H 8.098 8.098 8.046 0.052 RESID 133 (E): HA 4.373 4.373 4.277 0.096 RESID 133 (E): CA 54.400 54.400 56.109 -1.710 RESID 133 (E): CB 29.351 29.351 29.005 0.346 RESID 134 (P): HA 4.324 4.324 4.451 -0.127 RESID 134 (P): CA 63.209 63.209 62.734 0.475 RESID 134 (P): CB 32.108 32.108 32.629 -0.521 RESID 135 (I): N 118.841 118.841 119.117 -0.276 RESID 135 (I): HA 3.940 3.940 4.192 -0.252 RESID 135 (I): CA 61.885 61.885 60.894 0.991 RESID 135 (I): CB 39.231 39.231 39.381 -0.150 RESID 135 (I): H 8.616 8.616 8.221 0.395 RESID 136 (A): N 116.964 116.964 122.093 -5.129 RESID 136 (A): HA 4.489 4.489 4.856 -0.367 RESID 136 (A): CA 51.399 51.399 51.508 -0.109 RESID 136 (A): CB 23.733 23.733 21.182 2.551 RESID 136 (A): H 7.498 7.498 7.746 -0.248 RESID 137 (S): N 111.352 111.352 115.453 -4.101 RESID 137 (S): HA 5.311 5.311 5.462 -0.151 RESID 137 (S): CA 57.052 57.052 58.384 -1.332 RESID 137 (S): CB 66.300 66.300 65.977 0.323 RESID 137 (S): H 8.301 8.301 8.520 -0.219 RESID 138 (E): N 120.270 120.270 122.094 -1.824 RESID 138 (E): HA 4.471 4.471 4.497 -0.026 RESID 138 (E): CA 56.529 56.529 56.485 0.044 RESID 138 (E): CB 34.325 34.325 32.885 1.440 RESID 138 (E): H 9.008 9.008 8.671 0.337 RESID 139 (E): N 124.822 124.822 123.827 0.995 RESID 139 (E): HA 5.147 5.147 4.388 0.759 RESID 139 (E): CA 54.777 54.777 56.541 -1.764 RESID 139 (E): CB 30.980 30.980 30.164 0.816 RESID 139 (E): H 8.647 8.647 8.412 0.235 RESID 140 (I): N 124.822 124.822 125.653 -0.831 RESID 140 (I): HA 4.233 4.233 4.365 -0.132 RESID 140 (I): CA 61.156 61.156 60.473 0.683 RESID 140 (I): CB 41.994 41.994 40.621 1.373 RESID 140 (I): H 9.209 9.209 8.568 0.641 RESID 141 (T): N 124.142 124.142 121.288 2.854 RESID 141 (T): HA 4.241 4.241 4.159 0.082 RESID 141 (T): CA 62.843 62.843 62.337 0.506 RESID 141 (T): CB 68.621 68.621 68.817 -0.196 RESID 141 (T): H 8.659 8.659 8.224 0.435 RESID 142 (I): N 129.932 129.932 129.040 0.892 RESID 142 (I): HA 3.894 3.894 4.399 -0.505 RESID 142 (I): CA 61.555 61.555 61.225 0.330 RESID 142 (I): CB 37.917 37.917 38.724 -0.807 RESID 142 (I): H 8.761 8.761 8.363 0.398 N HA C CA CB H RESID 3 (E): -3.662 -0.475 ----- 1.030 0.499 -0.167 RESID 4 (V): -2.131 -0.588 ----- 2.105 1.836 -0.511 RESID 5 (L): 1.659 0.351 ----- -0.655 0.992 -0.433 RESID 6 (A): 0.071 -0.034 ----- 0.485 1.706 -0.294 RESID 7 (T): -1.739 0.312 ----- -1.546 3.558 -0.678 RESID 8 (S): -3.381 0.050 ----- -1.806 0.811 -0.105 RESID 9 (I): -3.505 -0.316 ----- 0.831 0.059 0.096 RESID 10 (G): 0.233 ----- ----- 1.010 ----- -0.214 RESID 11 (T): -3.403 -0.095 ----- -1.524 1.289 0.530 RESID 12 (Y): -6.237 0.027 ----- 0.582 2.038 -0.235 RESID 13 (E): -0.749 -0.163 ----- -1.432 0.560 -1.062 RESID 14 (N): 4.571 -0.384 ----- 0.142 -0.169 0.277 RESID 15 (R): -1.854 -0.303 ----- -1.007 -0.750 -0.289 RESID 16 (T): -2.074 -0.000 ----- 0.300 -1.911 -0.989 RESID 17 (L): 5.880 -0.353 ----- -0.608 0.090 0.837 RESID 18 (L): 1.870 0.445 ----- -0.308 1.285 0.265 RESID 19 (V): -3.714 0.096 ----- 0.052 -0.601 0.659 RESID 20 (P): ----- -0.526 ----- 2.192 -0.162 ----- RESID 21 (D): ----- -0.053 ----- -1.004 1.373 ----- RESID 22 (G): 2.664 ----- ----- 2.108 ----- 0.085 RESID 23 (R): -4.564 0.997 ----- -3.265 2.575 -0.280 RESID 24 (L): 2.466 0.718 ----- -1.268 0.606 1.314 RESID 25 (A): 4.143 0.770 ----- -1.323 -0.146 1.083 RESID 26 (L): -4.321 0.116 ----- 0.464 1.013 0.261 RESID 27 (T): 0.351 -0.237 ----- 0.649 -1.506 0.754 RESID 28 (A): -4.101 -0.144 ----- 0.243 2.760 0.161 RESID 29 (L): -5.930 1.344 ----- -1.242 1.659 0.028 RESID 30 (H): -3.850 0.235 ----- -0.396 1.642 0.442 RESID 31 (K): 2.898 0.206 ----- 2.200 0.536 0.915 RESID 32 (G): 0.819 ----- ----- 2.245 ----- 0.435 RESID 33 (K): -1.292 0.492 ----- -0.230 1.569 -0.424 RESID 34 (D): 1.369 -0.155 ----- 0.201 -1.440 0.964 RESID 35 (Y): -0.323 0.149 ----- -0.696 -0.106 1.214 RESID 36 (Q): 0.126 -0.221 ----- -0.786 0.705 0.261 RESID 37 (G): -0.659 ----- ----- -0.502 ----- -0.133 RESID 38 (K): 4.557 -0.084 ----- -2.502 0.698 0.780 RESID 39 (P): ----- -0.031 ----- 0.429 2.409 ----- RESID 40 (M): -3.307 0.373 ----- -1.710 -6.473 0.674 RESID 41 (F): -8.704 1.008 ----- -0.538 0.474 1.203 RESID 42 (Y): -7.180 0.558 ----- 0.005 0.056 1.455 RESID 43 (V): -3.567 0.639 ----- 0.548 1.877 0.581 RESID 44 (L): 0.367 0.638 ----- 0.091 0.988 0.917 RESID 45 (F): -5.407 0.448 ----- 0.896 1.191 0.178 RESID 46 (E): -2.435 0.534 ----- 0.234 2.493 0.392 RESID 47 (L): 0.989 1.013 ----- -1.656 5.362 0.951 RESID 48 (T): -2.547 1.130 ----- -1.062 1.198 1.395 RESID 49 (N): -4.992 0.185 ----- -0.659 1.942 -1.657 RESID 50 (T): 0.087 0.588 ----- -3.154 -1.720 0.074 RESID 51 (T): -3.230 0.574 ----- -0.910 0.410 0.456 RESID 52 (E): -6.009 -0.220 ----- 0.279 0.425 -0.128 RESID 53 (K): -2.039 0.131 ----- -0.955 1.679 0.472 RESID 54 (T): 1.972 -0.375 ----- 2.427 ----- 0.015 RESID 55 (Q): -0.172 0.488 ----- -2.206 2.531 -0.050 RESID 56 (N): 2.811 -0.027 ----- -0.760 1.873 0.397 RESID 57 (I): 7.619 -0.994 ----- 3.846 -1.504 0.572 RESID 58 (Q): -2.910 -0.525 ----- 1.099 -0.612 -0.461 RESID 59 (L): -2.033 -0.106 ----- 0.802 -0.707 0.198 RESID 60 (M): 3.442 -0.666 ----- 3.158 -0.535 0.002 RESID 61 (I): -6.119 -0.305 ----- -0.048 -0.475 0.160 RESID 62 (Q): -2.712 -0.194 ----- 0.475 -0.332 -0.153 RESID 63 (S): -0.502 -0.405 ----- 2.467 -1.127 -0.418 RESID 64 (F): -1.678 -1.388 ----- 6.285 -0.890 -0.060 RESID 65 (M): -0.452 0.372 ----- 0.054 0.784 0.240 RESID 66 (E): 2.318 -0.240 ----- -0.863 -0.594 0.701 RESID 67 (V): 6.849 0.166 ----- 0.177 -0.337 -0.434 RESID 68 (S): 1.663 0.252 ----- -0.101 2.151 0.708 RESID 69 (Q): -6.932 -0.070 ----- 1.588 1.767 0.219 RESID 70 (T): -1.239 -0.311 ----- -0.267 -0.342 -0.104 RESID 71 (V): 2.649 -0.225 ----- -1.356 1.452 0.448 RESID 72 (H): ----- -0.110 ----- -1.158 -1.638 ----- RESID 73 (G): -3.673 ----- ----- 0.409 ----- 0.152 RESID 74 (K): 3.203 0.003 ----- -0.193 0.731 0.037 RESID 75 (A): 3.475 -0.607 ----- 1.213 -0.943 0.043 RESID 76 (Q): -0.412 -0.098 ----- 0.208 -0.862 -0.002 RESID 77 (N): 0.949 0.174 ----- 0.461 0.018 -0.115 RESID 78 (L): -4.146 0.158 ----- -1.858 -0.749 0.409 RESID 79 (Q): -3.038 -0.455 ----- 0.709 -1.425 0.908 RESID 80 (Y): 0.344 -0.038 ----- -1.980 0.246 -0.655 RESID 81 (A): 0.135 -0.125 ----- -0.413 0.123 -0.570 RESID 82 (V): -0.447 -0.680 ----- 0.006 -1.171 0.079 RESID 83 (L): 5.525 -0.140 ----- -0.394 1.319 0.214 RESID 84 (T): -4.554 0.175 ----- -3.098 0.389 -0.149 RESID 85 (D): 1.670 -0.462 ----- 0.309 -1.064 0.161 RESID 86 (S): -4.995 -0.147 ----- -0.593 -0.737 0.071 RESID 87 (P): ----- -0.144 ----- -0.746 -0.586 ----- RESID 88 (F): -3.891 0.343 ----- -1.529 0.985 -0.603 RESID 89 (Q): -0.058 -0.697 ----- 1.317 0.181 -0.591 RESID 90 (D): -4.210 -0.239 ----- 0.091 -1.759 0.405 RESID 91 (K): 3.204 -0.268 ----- 1.707 1.293 -0.083 RESID 92 (L): -2.225 0.050 ----- -0.446 0.108 0.517 RESID 93 (D): 0.821 -0.042 ----- -0.083 -0.161 0.713 RESID 94 (R): -5.566 0.127 ----- -1.495 0.147 -0.196 RESID 95 (L): -2.536 -0.272 ----- 0.404 0.496 -0.096 RESID 96 (A): -3.121 -0.096 ----- 0.735 0.512 -0.426 RESID 97 (D): -0.515 -0.206 ----- 1.307 -1.403 -0.412 RESID 98 (E): -2.933 0.011 ----- -1.518 -0.351 -0.333 RESID 99 (I): 2.264 0.061 ----- -0.026 1.599 1.374 RESID 100 (N): 9.501 -0.406 ----- 1.918 -2.081 0.731 RESID 101 (P): ----- -1.006 ----- 1.629 0.790 ----- RESID 102 (G): -0.202 ----- ----- 0.636 ----- 1.131 RESID 103 (E): 2.340 -0.404 ----- 1.225 -0.807 0.242 RESID 104 (T): 1.665 1.054 ----- -0.620 2.689 -0.142 RESID 105 (I): -2.518 -0.046 ----- -1.193 1.962 1.112 RESID 106 (Q): 4.271 0.250 ----- -0.161 -2.215 0.057 RESID 107 (G): 1.444 ----- ----- -2.038 ----- -0.133 RESID 108 (A): -0.951 1.039 ----- -0.627 1.533 -0.749 RESID 109 (Y): 1.915 0.249 ----- -2.850 3.423 0.626 RESID 110 (P): ----- 0.235 ----- -2.635 -0.232 ----- RESID 111 (Y): 2.616 -0.451 ----- 0.334 -0.980 0.860 RESID 112 (E): -0.757 -0.313 ----- -1.625 0.724 -0.031 RESID 113 (F): -5.318 -0.415 ----- 3.838 0.301 -1.357 RESID 114 (I): 0.774 0.307 ----- 0.494 0.536 -0.129 RESID 115 (N): -0.360 -0.029 ----- -0.726 2.286 0.391 RESID 116 (E): 5.094 -0.717 ----- -1.344 0.349 1.363 RESID 117 (N): 0.416 0.054 ----- -0.400 0.381 -0.068 RESID 118 (K): -2.172 0.103 ----- 0.225 1.810 -0.519 RESID 119 (P): ----- 0.099 ----- -0.086 1.145 ----- RESID 120 (V): 0.838 0.235 ----- 0.504 1.476 1.574 RESID 121 (H): -4.008 0.318 ----- 1.274 1.804 0.098 RESID 122 (F): 1.242 0.219 ----- -2.839 2.872 1.282 RESID 123 (K): -1.178 -0.775 ----- -0.023 -1.139 0.724 RESID 124 (F): 2.315 0.797 ----- -0.656 -1.693 0.021 RESID 125 (R): -1.080 0.066 ----- -0.587 -1.239 0.361 RESID 126 (D): -12.771 -0.746 ----- ----- ----- -0.462 RESID 127 (R): ----- -0.166 ----- -0.677 3.661 ----- RESID 130 (S): -8.383 -0.699 ----- 0.439 -1.164 -0.323 RESID 131 (L): ----- -0.283 ----- -1.146 -0.366 ----- RESID 132 (D): -2.230 0.032 ----- -0.392 0.585 0.052 RESID 133 (E): ----- 0.096 ----- -1.710 0.346 ----- RESID 134 (P): ----- -0.127 ----- 0.475 -0.521 ----- RESID 135 (I): -0.276 -0.252 ----- 0.991 -0.150 0.395 RESID 136 (A): -5.129 -0.367 ----- -0.109 2.551 -0.248 RESID 137 (S): -4.101 -0.151 ----- -1.332 0.323 -0.219 RESID 138 (E): -1.824 -0.026 ----- 0.044 1.440 0.337 RESID 139 (E): 0.995 0.759 ----- -1.764 0.816 0.235 RESID 140 (I): -0.831 -0.132 ----- 0.683 1.373 0.641 RESID 141 (T): 2.854 0.082 ----- 0.506 -0.196 0.435 RESID 142 (I): 0.892 -0.505 ----- 0.330 -0.807 0.398 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 126 Average Difference: 0.848 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 132 Average Difference: 0.005 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 138 Average Difference: 0.095 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 130 Average Difference: -0.426 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 126 Average Difference: -0.191 +/- 0.591 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.519 -0.024 RESID 2 (D): CA 54.610 54.610 54.789 -0.179 RESID 2 (D): CB 41.142 41.142 40.677 0.465 RESID 3 (E): N 120.353 120.353 119.956 0.397 RESID 3 (E): HA 4.120 4.120 4.509 -0.389 RESID 3 (E): CA 56.797 56.797 55.553 1.244 RESID 3 (E): CB 30.364 30.364 28.997 1.367 RESID 3 (E): H 8.438 8.438 8.161 0.277 RESID 4 (V): N 120.733 120.733 118.856 1.877 RESID 4 (V): HA 3.930 3.930 3.768 0.162 RESID 4 (V): CA 62.266 62.266 62.744 -0.478 RESID 4 (V): CB 32.737 32.737 32.450 0.287 RESID 4 (V): H 8.157 8.157 8.227 -0.070 RESID 5 (L): N 125.359 125.359 123.270 2.089 RESID 5 (L): HA 4.253 4.253 4.528 -0.275 RESID 5 (L): CA 54.692 54.692 54.280 0.412 RESID 5 (L): CB 42.510 42.510 41.726 0.784 RESID 5 (L): H 8.214 8.214 8.709 -0.495 RESID 6 (A): N 124.193 124.193 127.596 -3.403 RESID 6 (A): HA 4.239 4.239 4.052 0.187 RESID 6 (A): CA 52.477 52.477 54.056 -1.579 RESID 6 (A): CB 19.385 19.385 18.001 1.384 RESID 6 (A): H 8.256 8.256 8.902 -0.646 RESID 7 (T): N 111.422 111.422 112.608 -1.186 RESID 7 (T): HA 4.218 4.218 4.334 -0.116 RESID 7 (T): CA 61.477 61.477 62.852 -1.375 RESID 7 (T): CB 69.698 69.698 68.898 0.800 RESID 7 (T): H 7.925 7.925 8.151 -0.226 RESID 8 (S): N 116.615 116.615 120.597 -3.982 RESID 8 (S): HA 4.415 4.415 4.114 0.301 RESID 8 (S): CA 58.044 58.044 59.455 -1.411 RESID 8 (S): CB 63.794 63.794 62.756 1.038 RESID 8 (S): H 8.149 8.149 8.737 -0.588 RESID 9 (I): N 120.442 120.442 118.410 2.032 RESID 9 (I): HA 4.077 4.077 4.064 0.013 RESID 9 (I): CA 61.296 61.296 62.078 -0.782 RESID 9 (I): CB 39.032 39.032 38.279 0.753 RESID 9 (I): H 8.089 8.089 7.345 0.744 RESID 10 (G): N 108.657 108.657 104.145 4.512 RESID 10 (G): CA 45.422 45.422 45.122 0.300 RESID 10 (G): H 8.076 8.076 8.080 -0.004 RESID 11 (T): N 110.380 110.380 112.889 -2.509 RESID 11 (T): HA 4.481 4.481 4.695 -0.214 RESID 11 (T): CA 60.114 60.114 61.608 -1.494 RESID 11 (T): CB 72.694 72.694 71.636 1.058 RESID 11 (T): H 8.485 8.485 7.836 0.649 RESID 12 (Y): N 121.121 121.121 127.187 -6.066 RESID 12 (Y): HA 5.113 5.113 5.012 0.101 RESID 12 (Y): CA 56.585 56.585 56.142 0.443 RESID 12 (Y): CB 41.380 41.380 38.930 2.450 RESID 12 (Y): H 8.371 8.371 8.528 -0.157 RESID 13 (E): N 123.546 123.546 124.752 -1.206 RESID 13 (E): HA 3.980 3.980 4.090 -0.110 RESID 13 (E): CA 54.655 54.655 56.080 -1.425 RESID 13 (E): CB 32.322 32.322 31.683 0.639 RESID 13 (E): H 7.606 7.606 8.413 -0.807 RESID 14 (N): N 122.345 122.345 116.695 5.650 RESID 14 (N): HA 4.042 4.042 4.332 -0.290 RESID 14 (N): CA 54.164 54.164 53.828 0.336 RESID 14 (N): CB 37.106 37.106 36.899 0.207 RESID 14 (N): H 9.101 9.101 8.781 0.320 RESID 15 (R): N 109.965 109.965 116.030 -6.065 RESID 15 (R): HA 3.663 3.663 3.892 -0.229 RESID 15 (R): CA 56.613 56.613 56.971 -0.358 RESID 15 (R): CB 27.468 27.468 28.190 -0.722 RESID 15 (R): H 8.341 8.341 8.351 -0.010 RESID 16 (T): N 111.186 111.186 111.250 -0.064 RESID 16 (T): HA 4.854 4.854 4.554 0.300 RESID 16 (T): CA 61.606 61.606 61.624 -0.018 RESID 16 (T): CB 70.614 70.614 72.255 -1.641 RESID 16 (T): H 6.798 6.798 7.492 -0.694 RESID 17 (L): N 130.576 130.576 124.970 5.606 RESID 17 (L): HA 4.786 4.786 5.447 -0.661 RESID 17 (L): CA 53.360 53.360 53.119 0.241 RESID 17 (L): CB 45.303 45.303 45.866 -0.563 RESID 17 (L): H 9.474 9.474 7.880 1.594 RESID 18 (L): N 128.353 128.353 120.926 7.427 RESID 18 (L): HA 4.814 4.814 4.649 0.165 RESID 18 (L): CA 54.527 54.527 54.509 0.018 RESID 18 (L): CB 44.038 44.038 46.345 -2.307 RESID 18 (L): H 8.818 8.818 7.994 0.824 RESID 19 (V): N 117.630 117.630 119.754 -2.124 RESID 19 (V): HA 4.723 4.723 4.653 0.070 RESID 19 (V): CA 58.097 58.097 58.344 -0.247 RESID 19 (V): CB 33.060 33.060 33.401 -0.341 RESID 19 (V): H 8.453 8.453 7.793 0.660 RESID 20 (P): HA 4.052 4.052 4.504 -0.452 RESID 20 (P): CA 66.244 66.244 64.274 1.970 RESID 20 (P): CB 31.738 31.738 32.345 -0.607 RESID 21 (D): HA 4.315 4.315 4.738 -0.423 RESID 21 (D): CA 54.850 54.850 54.737 0.113 RESID 21 (D): CB 42.022 42.022 41.692 0.330 RESID 22 (G): N 106.832 106.832 104.360 2.472 RESID 22 (G): CA 47.252 47.252 44.860 2.392 RESID 22 (G): H 7.496 7.496 7.602 -0.106 RESID 23 (R): N 115.061 115.061 119.269 -4.208 RESID 23 (R): HA 5.346 5.346 4.490 0.856 RESID 23 (R): CA 52.996 52.996 55.511 -2.515 RESID 23 (R): CB 34.254 34.254 32.247 2.007 RESID 23 (R): H 7.883 7.883 8.071 -0.188 RESID 24 (L): N 127.899 127.899 124.374 3.525 RESID 24 (L): HA 5.380 5.380 4.558 0.822 RESID 24 (L): CA 53.067 53.067 54.222 -1.155 RESID 24 (L): CB 45.975 45.975 43.616 2.359 RESID 24 (L): H 9.178 9.178 8.223 0.955 RESID 25 (A): N 128.627 128.627 122.497 6.130 RESID 25 (A): HA 5.253 5.253 4.421 0.832 RESID 25 (A): CA 49.903 49.903 51.515 -1.612 RESID 25 (A): CB 21.479 21.479 19.779 1.700 RESID 25 (A): H 9.285 9.285 8.249 1.036 RESID 26 (L): N 122.462 122.462 124.921 -2.459 RESID 26 (L): HA 4.721 4.721 4.322 0.399 RESID 26 (L): CA 54.460 54.460 56.031 -1.571 RESID 26 (L): CB 40.440 40.440 42.199 -1.759 RESID 26 (L): H 8.780 8.780 8.700 0.080 RESID 27 (T): N 118.381 118.381 115.971 2.410 RESID 27 (T): HA 4.003 4.003 4.401 -0.398 RESID 27 (T): CA 63.523 63.523 60.396 3.127 RESID 27 (T): CB 68.499 68.499 68.993 -0.494 RESID 27 (T): H 8.890 8.890 8.582 0.308 RESID 28 (A): N 119.157 119.157 122.809 -3.652 RESID 28 (A): HA 4.245 4.245 3.951 0.294 RESID 28 (A): CA 52.520 52.520 52.398 0.122 RESID 28 (A): CB 22.603 22.603 18.298 4.305 RESID 28 (A): H 7.552 7.552 7.902 -0.350 RESID 29 (L): N 118.420 118.420 122.904 -4.484 RESID 29 (L): HA 5.486 5.486 4.047 1.439 RESID 29 (L): CA 53.939 53.939 55.064 -1.125 RESID 29 (L): CB 44.287 44.287 42.522 1.765 RESID 29 (L): H 8.008 8.008 7.929 0.079 RESID 30 (H): N 117.771 117.771 120.866 -3.095 RESID 30 (H): HA 5.233 5.233 5.050 0.183 RESID 30 (H): CA 54.100 54.100 54.386 -0.287 RESID 30 (H): CB 34.595 34.595 32.776 1.819 RESID 30 (H): H 8.579 8.579 8.154 0.425 RESID 31 (K): N 125.291 125.291 122.154 3.137 RESID 31 (K): HA 4.822 4.822 4.610 0.212 RESID 31 (K): CA 57.744 57.744 55.159 2.585 RESID 31 (K): CB 34.158 34.158 33.967 0.191 RESID 31 (K): H 9.542 9.542 8.653 0.889 RESID 32 (G): N 110.657 110.657 107.695 2.962 RESID 32 (G): CA 46.179 46.179 45.235 0.944 RESID 32 (G): H 8.734 8.734 8.024 0.710 RESID 33 (K): N 119.230 119.230 120.005 -0.775 RESID 33 (K): HA 5.120 5.120 4.666 0.454 RESID 33 (K): CA 54.426 54.426 54.782 -0.356 RESID 33 (K): CB 37.121 37.121 36.083 1.038 RESID 33 (K): H 7.886 7.886 8.382 -0.496 RESID 34 (D): N 121.332 121.332 117.881 3.451 RESID 34 (D): HA 4.546 4.546 4.728 -0.182 RESID 34 (D): CA 52.177 52.177 52.394 -0.217 RESID 34 (D): CB 40.827 40.827 41.833 -1.006 RESID 34 (D): H 9.153 9.153 8.147 1.006 RESID 35 (Y): N 115.225 115.225 115.859 -0.634 RESID 35 (Y): HA 4.448 4.448 4.330 0.118 RESID 35 (Y): CA 59.552 59.552 59.700 -0.148 RESID 35 (Y): CB 37.710 37.710 37.943 -0.233 RESID 35 (Y): H 8.833 8.833 7.862 0.971 RESID 36 (Q): N 119.307 119.307 118.758 0.549 RESID 36 (Q): HA 4.226 4.226 4.442 -0.216 RESID 36 (Q): CA 54.111 54.111 55.106 -0.995 RESID 36 (Q): CB 29.617 29.617 29.312 0.305 RESID 36 (Q): H 7.969 7.969 7.779 0.190 RESID 37 (G): N 107.990 107.990 109.020 -1.030 RESID 37 (G): CA 45.817 45.817 46.286 -0.469 RESID 37 (G): H 8.183 8.183 8.281 -0.098 RESID 38 (K): N 122.006 122.006 117.881 4.125 RESID 38 (K): HA 4.465 4.465 4.449 0.016 RESID 38 (K): CA 54.404 54.404 57.007 -2.603 RESID 38 (K): CB 34.126 34.126 33.031 1.095 RESID 38 (K): H 8.644 8.644 7.822 0.823 RESID 39 (P): HA 4.705 4.705 4.595 0.110 RESID 39 (P): CA 63.889 63.889 63.514 0.375 RESID 39 (P): CB 32.917 32.917 30.280 2.637 RESID 40 (M): N 119.492 119.492 122.715 -3.223 RESID 40 (M): HA 4.768 4.768 4.483 0.285 RESID 40 (M): CA 53.101 53.101 54.897 -1.796 RESID 40 (M): CB 30.509 30.509 37.198 -6.689 RESID 40 (M): H 8.782 8.782 8.044 0.738 RESID 41 (F): N 111.715 111.715 122.437 -10.722 RESID 41 (F): HA 5.179 5.179 4.237 0.942 RESID 41 (F): CA 56.816 56.816 57.733 -0.917 RESID 41 (F): CB 41.614 41.614 41.202 0.412 RESID 41 (F): H 8.972 8.972 7.939 1.033 RESID 42 (Y): N 116.245 116.245 123.706 -7.461 RESID 42 (Y): HA 4.863 4.863 4.478 0.385 RESID 42 (Y): CA 56.522 56.522 56.345 0.177 RESID 42 (Y): CB 41.597 41.597 41.375 0.222 RESID 42 (Y): H 9.607 9.607 8.210 1.397 RESID 43 (V): N 120.036 120.036 122.808 -2.772 RESID 43 (V): HA 4.697 4.697 4.064 0.633 RESID 43 (V): CA 61.821 61.821 61.202 0.619 RESID 43 (V): CB 33.676 33.676 32.009 1.667 RESID 43 (V): H 8.946 8.946 8.443 0.503 RESID 44 (L): N 128.688 128.688 128.060 0.628 RESID 44 (L): HA 4.807 4.807 4.104 0.703 RESID 44 (L): CA 54.638 54.638 54.622 0.016 RESID 44 (L): CB 40.502 40.502 39.808 0.694 RESID 44 (L): H 8.904 8.904 8.147 0.757 RESID 45 (F): N 115.417 115.417 121.189 -5.772 RESID 45 (F): HA 5.997 5.997 5.197 0.800 RESID 45 (F): CA 55.167 55.167 55.107 0.060 RESID 45 (F): CB 43.712 43.712 42.273 1.439 RESID 45 (F): H 7.680 7.680 7.624 0.056 RESID 46 (E): N 119.543 119.543 121.558 -2.015 RESID 46 (E): HA 5.140 5.140 4.722 0.418 RESID 46 (E): CA 54.955 54.955 54.709 0.246 RESID 46 (E): CB 33.072 33.072 31.565 1.507 RESID 46 (E): H 9.210 9.210 8.523 0.687 RESID 47 (L): N 127.871 127.871 128.253 -0.382 RESID 47 (L): HA 5.695 5.695 4.757 0.938 RESID 47 (L): CA 53.073 53.073 53.999 -0.926 RESID 47 (L): CB 47.358 47.358 42.062 5.296 RESID 47 (L): H 9.138 9.138 8.706 0.432 RESID 48 (T): N 121.524 121.524 122.865 -1.341 RESID 48 (T): HA 5.631 5.631 4.472 1.159 RESID 48 (T): CA 61.022 61.022 62.206 -1.185 RESID 48 (T): CB 71.321 71.321 70.052 1.269 RESID 48 (T): H 9.346 9.346 8.530 0.816 RESID 49 (N): N 121.340 121.340 125.910 -4.570 RESID 49 (N): HA 4.899 4.899 4.768 0.131 RESID 49 (N): CA 51.532 51.532 51.974 -0.442 RESID 49 (N): CB 39.518 39.518 37.518 2.000 RESID 49 (N): H 7.464 7.464 8.969 -1.505 RESID 50 (T): N 117.728 117.728 118.343 -0.615 RESID 50 (T): HA 4.829 4.829 4.163 0.666 RESID 50 (T): CA 60.820 60.820 64.096 -3.276 RESID 50 (T): CB 67.094 67.094 69.068 -1.974 RESID 50 (T): H 8.412 8.412 8.100 0.312 RESID 51 (T): N 111.759 111.759 114.925 -3.166 RESID 51 (T): HA 4.811 4.811 4.276 0.535 RESID 51 (T): CA 61.545 61.545 61.952 -0.407 RESID 51 (T): CB 71.102 71.102 70.113 0.989 RESID 51 (T): H 7.893 7.893 7.476 0.417 RESID 52 (E): N 113.104 113.104 118.737 -5.633 RESID 52 (E): HA 4.293 4.293 4.466 -0.173 RESID 52 (E): CA 55.785 55.785 55.869 -0.084 RESID 52 (E): CB 30.000 30.000 29.121 0.879 RESID 52 (E): H 8.429 8.429 8.580 -0.151 RESID 53 (K): N 117.761 117.761 119.771 -2.010 RESID 53 (K): HA 4.734 4.734 4.675 0.059 RESID 53 (K): CA 54.257 54.257 55.061 -0.804 RESID 53 (K): CB 36.559 36.559 34.809 1.750 RESID 53 (K): H 8.082 8.082 7.558 0.524 RESID 54 (T): N 117.683 117.683 113.548 4.135 RESID 54 (T): HA 4.148 4.148 4.448 -0.300 RESID 54 (T): CA 64.263 64.263 61.618 2.645 RESID 54 (T): H 8.456 8.456 8.555 -0.099 RESID 55 (Q): N 120.501 120.501 120.425 0.076 RESID 55 (Q): HA 4.706 4.706 4.163 0.543 RESID 55 (Q): CA 53.329 53.329 55.463 -2.134 RESID 55 (Q): CB 31.772 31.772 29.140 2.632 RESID 55 (Q): H 7.808 7.808 7.927 -0.119 RESID 56 (N): N 119.770 119.770 116.432 3.338 RESID 56 (N): HA 4.758 4.758 4.812 -0.054 RESID 56 (N): CA 54.054 54.054 54.897 -0.842 RESID 56 (N): CB 40.984 40.984 38.823 2.161 RESID 56 (N): H 8.867 8.867 8.521 0.346 RESID 57 (I): N 126.827 126.827 118.313 8.514 RESID 57 (I): HA 3.194 3.194 4.186 -0.992 RESID 57 (I): CA 67.562 67.562 63.421 4.141 RESID 57 (I): CB 37.098 37.098 38.538 -1.440 RESID 57 (I): H 8.527 8.527 8.086 0.441 RESID 58 (Q): N 118.287 118.287 121.397 -3.110 RESID 58 (Q): HA 3.723 3.723 4.256 -0.533 RESID 58 (Q): CA 60.514 60.514 59.167 1.347 RESID 58 (Q): CB 27.790 27.790 28.284 -0.494 RESID 58 (Q): H 7.916 7.916 7.924 -0.008 RESID 59 (L): N 115.970 115.970 116.488 -0.518 RESID 59 (L): HA 3.948 3.948 4.144 -0.196 RESID 59 (L): CA 57.705 57.705 56.723 0.982 RESID 59 (L): CB 41.181 41.181 41.756 -0.575 RESID 59 (L): H 8.114 8.114 8.175 -0.061 RESID 60 (M): N 118.876 118.876 116.112 2.764 RESID 60 (M): HA 3.433 3.433 4.148 -0.715 RESID 60 (M): CA 60.831 60.831 57.963 2.868 RESID 60 (M): CB 33.127 33.127 34.553 -1.426 RESID 60 (M): H 7.990 7.990 7.949 0.041 RESID 61 (I): N 115.402 115.402 121.208 -5.806 RESID 61 (I): HA 3.458 3.458 3.884 -0.426 RESID 61 (I): CA 63.751 63.751 63.745 0.006 RESID 61 (I): CB 35.812 35.812 36.568 -0.756 RESID 61 (I): H 7.914 7.914 7.907 0.007 RESID 62 (Q): N 114.407 114.407 115.459 -1.052 RESID 62 (Q): HA 4.068 4.068 4.149 -0.081 RESID 62 (Q): CA 57.900 57.900 57.830 0.070 RESID 62 (Q): CB 28.576 28.576 28.823 -0.247 RESID 62 (Q): H 7.890 7.890 7.787 0.103 RESID 63 (S): N 112.761 112.761 112.001 0.760 RESID 63 (S): HA 4.107 4.107 4.686 -0.579 RESID 63 (S): CA 61.235 61.235 58.352 2.883 RESID 63 (S): CB 63.320 63.320 63.378 -0.058 RESID 63 (S): H 7.570 7.570 7.929 -0.359 RESID 64 (F): N 117.901 117.901 120.339 -2.438 RESID 64 (F): HA 3.456 3.456 4.738 -1.282 RESID 64 (F): CA 63.826 63.826 58.913 4.913 RESID 64 (F): CB 40.647 40.647 40.492 0.155 RESID 64 (F): H 7.456 7.456 7.324 0.132 RESID 65 (M): N 117.747 117.747 114.901 2.846 RESID 65 (M): HA 4.975 4.975 4.847 0.128 RESID 65 (M): CA 54.753 54.753 55.662 -0.909 RESID 65 (M): CB 37.189 37.189 35.001 2.188 RESID 65 (M): H 8.172 8.172 7.643 0.529 RESID 66 (E): N 124.224 124.224 117.609 6.615 RESID 66 (E): HA 4.351 4.351 4.720 -0.369 RESID 66 (E): CA 54.433 54.433 55.631 -1.198 RESID 66 (E): CB 33.294 33.294 34.611 -1.317 RESID 66 (E): H 8.564 8.564 7.733 0.831 RESID 67 (V): N 126.029 126.029 120.850 5.179 RESID 67 (V): HA 4.434 4.434 4.815 -0.381 RESID 67 (V): CA 60.792 60.792 60.575 0.217 RESID 67 (V): CB 33.862 33.862 34.718 -0.856 RESID 67 (V): H 7.974 7.974 8.576 -0.602 RESID 68 (S): N 118.914 118.914 118.923 -0.009 RESID 68 (S): HA 5.135 5.135 5.157 -0.022 RESID 68 (S): CA 57.455 57.455 57.390 0.065 RESID 68 (S): CB 67.691 67.691 66.421 1.270 RESID 68 (S): H 8.899 8.899 8.242 0.657 RESID 69 (Q): N 113.036 113.036 119.802 -6.766 RESID 69 (Q): HA 4.610 4.610 4.572 0.038 RESID 69 (Q): CA 56.376 56.376 54.087 2.289 RESID 69 (Q): CB 35.685 35.685 33.725 1.960 RESID 69 (Q): H 8.287 8.287 8.016 0.271 RESID 70 (T): N 115.321 115.321 115.386 -0.065 RESID 70 (T): HA 4.510 4.510 4.456 0.054 RESID 70 (T): CA 62.228 62.228 62.004 0.224 RESID 70 (T): CB 69.190 69.190 69.448 -0.258 RESID 70 (T): H 8.393 8.393 8.297 0.096 RESID 71 (V): N 124.536 124.536 123.848 0.688 RESID 71 (V): HA 3.983 3.983 4.414 -0.431 RESID 71 (V): CA 61.379 61.379 61.081 0.298 RESID 71 (V): CB 34.505 34.505 35.340 -0.835 RESID 71 (V): H 8.716 8.716 8.655 0.061 RESID 72 (H): HA 4.253 4.253 4.270 -0.017 RESID 72 (H): CA 55.959 55.959 57.057 -1.098 RESID 72 (H): CB 27.537 27.537 29.051 -1.514 RESID 73 (G): N 101.723 101.723 105.087 -3.364 RESID 73 (G): CA 45.529 45.529 44.907 0.621 RESID 73 (G): H 8.407 8.407 8.386 0.021 RESID 74 (K): N 119.652 119.652 120.312 -0.660 RESID 74 (K): HA 4.506 4.506 4.583 -0.077 RESID 74 (K): CA 54.335 54.335 55.305 -0.970 RESID 74 (K): CB 35.167 35.167 36.104 -0.937 RESID 74 (K): H 7.594 7.594 7.854 -0.260 RESID 75 (A): N 126.103 126.103 126.793 -0.690 RESID 75 (A): HA 4.163 4.163 4.668 -0.505 RESID 75 (A): CA 52.616 52.616 52.755 -0.139 RESID 75 (A): CB 19.103 19.103 19.835 -0.732 RESID 75 (A): H 8.461 8.461 8.537 -0.076 RESID 76 (Q): N 122.907 122.907 117.098 5.809 RESID 76 (Q): HA 4.424 4.424 4.476 -0.052 RESID 76 (Q): CA 54.344 54.344 54.423 -0.079 RESID 76 (Q): CB 31.224 31.224 33.126 -1.902 RESID 76 (Q): H 8.755 8.755 8.494 0.261 RESID 77 (N): N 123.222 123.222 119.604 3.618 RESID 77 (N): HA 4.631 4.631 4.868 -0.237 RESID 77 (N): CA 53.665 53.665 52.258 1.407 RESID 77 (N): CB 37.800 37.800 38.424 -0.624 RESID 77 (N): H 8.604 8.604 8.599 0.005 RESID 78 (L): N 120.379 120.379 124.167 -3.788 RESID 78 (L): HA 4.462 4.462 4.204 0.258 RESID 78 (L): CA 54.399 54.399 55.892 -1.493 RESID 78 (L): CB 40.109 40.109 41.763 -1.654 RESID 78 (L): H 8.385 8.385 8.384 0.001 RESID 79 (Q): N 119.736 119.736 121.052 -1.316 RESID 79 (Q): HA 4.351 4.351 4.422 -0.071 RESID 79 (Q): CA 54.189 54.189 53.135 1.054 RESID 79 (Q): CB 30.978 30.978 30.864 0.114 RESID 79 (Q): H 9.012 9.012 7.912 1.100 RESID 80 (Y): N 121.366 121.366 122.528 -1.162 RESID 80 (Y): HA 4.407 4.407 4.522 -0.115 RESID 80 (Y): CA 57.706 57.706 59.335 -1.629 RESID 80 (Y): CB 39.071 39.071 38.475 0.596 RESID 80 (Y): H 8.108 8.108 8.623 -0.515 RESID 81 (A): N 130.881 130.881 130.928 -0.047 RESID 81 (A): HA 4.293 4.293 4.244 0.049 RESID 81 (A): CA 50.563 50.563 51.328 -0.765 RESID 81 (A): CB 20.178 20.178 19.286 0.892 RESID 81 (A): H 7.087 7.087 7.562 -0.475 RESID 82 (V): N 121.155 121.155 123.677 -2.522 RESID 82 (V): HA 3.621 3.621 4.094 -0.473 RESID 82 (V): CA 63.290 63.290 63.065 0.226 RESID 82 (V): CB 31.566 31.566 33.044 -1.478 RESID 82 (V): H 8.741 8.741 8.574 0.167 RESID 83 (L): N 126.312 126.312 122.010 4.302 RESID 83 (L): HA 4.675 4.675 4.922 -0.247 RESID 83 (L): CA 53.754 53.754 54.309 -0.555 RESID 83 (L): CB 45.358 45.358 44.843 0.515 RESID 83 (L): H 8.186 8.186 7.769 0.417 RESID 84 (T): N 111.971 111.971 111.661 0.310 RESID 84 (T): HA 4.271 4.271 4.255 0.016 RESID 84 (T): CA 61.429 61.429 64.204 -2.775 RESID 84 (T): CB 69.548 69.548 69.014 0.534 RESID 84 (T): H 8.562 8.562 8.401 0.161 RESID 85 (D): N 120.660 120.660 119.730 0.930 RESID 85 (D): HA 4.423 4.423 4.658 -0.235 RESID 85 (D): CA 53.912 53.912 53.797 0.115 RESID 85 (D): CB 41.526 41.526 42.790 -1.264 RESID 85 (D): H 8.230 8.230 7.898 0.332 RESID 86 (S): N 111.879 111.879 116.618 -4.739 RESID 86 (S): HA 4.760 4.760 4.904 -0.144 RESID 86 (S): CA 55.841 55.841 55.579 0.262 RESID 86 (S): CB 65.439 65.439 65.213 0.226 RESID 86 (S): H 8.491 8.491 8.341 0.150 RESID 87 (P): HA 4.264 4.264 4.345 -0.081 RESID 87 (P): CA 63.136 63.136 64.049 -0.913 RESID 87 (P): CB 31.420 31.420 31.651 -0.231 RESID 88 (F): N 114.380 114.380 117.938 -3.558 RESID 88 (F): HA 4.850 4.850 4.677 0.173 RESID 88 (F): CA 55.237 55.237 56.613 -1.376 RESID 88 (F): CB 38.836 38.836 37.885 0.951 RESID 88 (F): H 7.530 7.530 7.403 0.127 RESID 89 (Q): N 120.034 120.034 121.094 -1.060 RESID 89 (Q): HA 3.508 3.508 4.165 -0.657 RESID 89 (Q): CA 59.421 59.421 58.633 0.788 RESID 89 (Q): CB 29.214 29.214 28.703 0.511 RESID 89 (Q): H 7.159 7.159 7.834 -0.675 RESID 90 (D): N 113.912 113.912 118.452 -4.540 RESID 90 (D): HA 4.191 4.191 4.564 -0.373 RESID 90 (D): CA 56.751 56.751 56.035 0.716 RESID 90 (D): CB 39.127 39.127 41.119 -1.992 RESID 90 (D): H 8.613 8.613 8.583 0.030 RESID 91 (K): N 117.511 117.511 116.548 0.963 RESID 91 (K): HA 4.037 4.037 4.513 -0.476 RESID 91 (K): CA 58.560 58.560 56.793 1.767 RESID 91 (K): CB 34.402 34.402 33.074 1.328 RESID 91 (K): H 7.255 7.255 7.456 -0.201 RESID 92 (L): N 120.101 120.101 122.159 -2.058 RESID 92 (L): HA 4.192 4.192 4.190 0.002 RESID 92 (L): CA 57.164 57.164 57.676 -0.512 RESID 92 (L): CB 42.008 42.008 42.030 -0.022 RESID 92 (L): H 8.073 8.073 7.623 0.450 RESID 93 (D): N 119.083 119.083 118.892 0.191 RESID 93 (D): HA 4.303 4.303 4.327 -0.024 RESID 93 (D): CA 56.796 56.796 56.391 0.405 RESID 93 (D): CB 40.124 40.124 40.405 -0.281 RESID 93 (D): H 8.623 8.623 7.837 0.786 RESID 94 (R): N 114.229 114.229 119.024 -4.795 RESID 94 (R): HA 4.255 4.255 3.968 0.287 RESID 94 (R): CA 56.670 56.670 58.914 -2.244 RESID 94 (R): CB 29.763 29.763 29.413 0.350 RESID 94 (R): H 7.090 7.090 8.191 -1.101 RESID 95 (L): N 114.999 114.999 117.560 -2.561 RESID 95 (L): HA 3.867 3.867 3.990 -0.123 RESID 95 (L): CA 57.695 57.695 57.185 0.510 RESID 95 (L): CB 41.667 41.667 40.948 0.719 RESID 95 (L): H 7.586 7.586 7.501 0.085 RESID 96 (A): N 114.369 114.369 117.612 -3.243 RESID 96 (A): HA 4.337 4.337 4.427 -0.090 RESID 96 (A): CA 51.941 51.941 51.214 0.727 RESID 96 (A): CB 19.587 19.587 19.022 0.565 RESID 96 (A): H 6.963 6.963 7.571 -0.608 RESID 97 (D): N 118.557 118.557 118.795 -0.238 RESID 97 (D): HA 4.720 4.720 4.851 -0.131 RESID 97 (D): CA 53.723 53.723 53.059 0.664 RESID 97 (D): CB 42.898 42.898 43.859 -0.961 RESID 97 (D): H 7.640 7.640 8.027 -0.387 RESID 98 (E): N 115.138 115.138 117.078 -1.940 RESID 98 (E): HA 4.932 4.932 4.771 0.161 RESID 98 (E): CA 54.499 54.499 55.992 -1.493 RESID 98 (E): CB 31.990 31.990 31.720 0.270 RESID 98 (E): H 8.202 8.202 8.355 -0.153 RESID 99 (I): N 117.154 117.154 114.506 2.648 RESID 99 (I): HA 4.581 4.581 4.522 0.059 RESID 99 (I): CA 58.233 58.233 58.086 0.147 RESID 99 (I): CB 41.741 41.741 40.121 1.620 RESID 99 (I): H 9.169 9.169 7.788 1.381 RESID 100 (N): N 128.798 128.798 119.328 9.470 RESID 100 (N): HA 4.769 4.769 5.169 -0.400 RESID 100 (N): CA 52.778 52.778 50.873 1.905 RESID 100 (N): CB 37.750 37.750 39.829 -2.079 RESID 100 (N): H 9.529 9.529 8.805 0.724 RESID 101 (P): HA 3.880 3.880 4.921 -1.041 RESID 101 (P): CA 64.788 64.788 63.420 1.367 RESID 101 (P): CB 31.572 31.572 30.628 0.944 RESID 102 (G): N 113.286 113.286 113.453 -0.167 RESID 102 (G): CA 45.541 45.541 44.931 0.611 RESID 102 (G): H 9.296 9.296 8.331 0.965 RESID 103 (E): N 121.918 121.918 119.244 2.674 RESID 103 (E): HA 4.334 4.334 4.763 -0.429 RESID 103 (E): CA 56.048 56.048 54.709 1.339 RESID 103 (E): CB 32.046 32.046 32.623 -0.577 RESID 103 (E): H 7.990 7.990 7.846 0.144 RESID 104 (T): N 117.994 117.994 116.169 1.825 RESID 104 (T): HA 5.633 5.633 4.577 1.056 RESID 104 (T): CA 61.439 61.439 61.923 -0.484 RESID 104 (T): CB 70.799 70.799 67.843 2.957 RESID 104 (T): H 8.274 8.274 8.377 -0.103 RESID 105 (I): N 121.147 121.147 123.751 -2.604 RESID 105 (I): HA 4.661 4.661 4.703 -0.042 RESID 105 (I): CA 57.957 57.957 59.582 -1.625 RESID 105 (I): CB 43.159 43.159 40.773 2.386 RESID 105 (I): H 9.287 9.287 8.075 1.212 RESID 106 (Q): N 120.172 120.172 116.113 4.059 RESID 106 (Q): HA 5.051 5.051 4.580 0.471 RESID 106 (Q): CA 54.356 54.356 55.125 -0.769 RESID 106 (Q): CB 29.428 29.428 30.339 -0.911 RESID 106 (Q): H 8.187 8.187 8.139 0.048 RESID 107 (G): N 107.295 107.295 106.100 1.195 RESID 107 (G): CA 43.450 43.450 45.651 -2.200 RESID 107 (G): H 7.603 7.603 7.843 -0.240 RESID 108 (A): N 118.777 118.777 120.040 -1.263 RESID 108 (A): HA 5.381 5.381 4.499 0.882 RESID 108 (A): CA 50.255 50.255 51.150 -0.895 RESID 108 (A): CB 23.229 23.229 21.653 1.576 RESID 108 (A): H 7.070 7.070 7.554 -0.484 RESID 109 (Y): N 119.503 119.503 117.951 1.552 RESID 109 (Y): HA 4.974 4.974 4.944 0.030 RESID 109 (Y): CA 53.835 53.835 55.988 -2.153 RESID 109 (Y): CB 43.864 43.864 40.477 3.387 RESID 109 (Y): H 8.826 8.826 8.305 0.521 RESID 110 (P): HA 4.698 4.698 4.750 -0.052 RESID 110 (P): CA 59.900 59.900 62.819 -2.919 RESID 110 (P): CB 32.590 32.590 33.005 -0.415 RESID 111 (Y): N 121.125 121.125 119.208 1.917 RESID 111 (Y): HA 4.635 4.635 5.175 -0.540 RESID 111 (Y): CA 56.766 56.766 56.177 0.589 RESID 111 (Y): CB 41.651 41.651 42.845 -1.194 RESID 111 (Y): H 8.549 8.549 7.942 0.607 RESID 112 (E): N 120.209 120.209 120.822 -0.613 RESID 112 (E): HA 4.053 4.053 4.314 -0.261 RESID 112 (E): CA 55.527 55.527 57.480 -1.953 RESID 112 (E): CB 30.690 30.690 30.206 0.484 RESID 112 (E): H 8.684 8.684 8.609 0.075 RESID 113 (F): N 120.239 120.239 124.661 -4.422 RESID 113 (F): HA 4.184 4.184 4.653 -0.469 RESID 113 (F): CA 61.112 61.112 57.932 3.180 RESID 113 (F): CB 39.856 39.856 39.599 0.257 RESID 113 (F): H 7.304 7.304 8.704 -1.400 RESID 114 (I): N 118.751 118.751 120.575 -1.824 RESID 114 (I): HA 4.056 4.056 3.672 0.384 RESID 114 (I): CA 64.556 64.556 64.352 0.204 RESID 114 (I): CB 37.905 37.905 37.630 0.275 RESID 114 (I): H 8.087 8.087 7.991 0.096 RESID 115 (N): N 114.845 114.845 117.608 -2.763 RESID 115 (N): HA 4.717 4.717 4.734 -0.017 RESID 115 (N): CA 52.000 52.000 52.708 -0.708 RESID 115 (N): CB 40.457 40.457 37.447 3.010 RESID 115 (N): H 8.469 8.469 8.319 0.150 RESID 116 (E): N 125.239 125.239 119.390 5.849 RESID 116 (E): HA 2.482 2.482 3.330 -0.848 RESID 116 (E): CA 57.294 57.294 58.635 -1.341 RESID 116 (E): CB 29.030 29.030 29.125 -0.095 RESID 116 (E): H 9.265 9.265 7.608 1.657 RESID 117 (N): N 115.333 115.333 114.842 0.491 RESID 117 (N): HA 4.607 4.607 4.437 0.170 RESID 117 (N): CA 53.084 53.084 54.107 -1.023 RESID 117 (N): CB 39.189 39.189 38.456 0.733 RESID 117 (N): H 8.177 8.177 8.379 -0.202 RESID 118 (K): N 118.115 118.115 120.303 -2.188 RESID 118 (K): HA 4.720 4.720 4.542 0.178 RESID 118 (K): CA 52.858 52.858 52.855 0.003 RESID 118 (K): CB 34.130 34.130 32.012 2.118 RESID 118 (K): H 7.131 7.131 7.766 -0.635 RESID 119 (P): HA 4.374 4.374 4.192 0.182 RESID 119 (P): CA 62.414 62.414 62.366 0.048 RESID 119 (P): CB 33.189 33.189 32.254 0.935 RESID 120 (V): N 121.881 121.881 123.246 -1.365 RESID 120 (V): HA 4.128 4.128 3.645 0.483 RESID 120 (V): CA 61.730 61.730 60.560 1.170 RESID 120 (V): CB 33.590 33.590 30.741 2.849 RESID 120 (V): H 8.969 8.969 8.118 0.851 RESID 121 (H): N 124.718 124.718 126.564 -1.846 RESID 121 (H): HA 4.813 4.813 4.211 0.602 RESID 121 (H): CA 55.260 55.260 55.054 0.206 RESID 121 (H): CB 30.080 30.080 27.562 2.518 RESID 121 (H): H 8.936 8.936 7.480 1.456 RESID 122 (F): N 124.491 124.491 125.606 -1.115 RESID 122 (F): HA 4.387 4.387 4.582 -0.195 RESID 122 (F): CA 56.676 56.676 56.974 -0.298 RESID 122 (F): CB 41.204 41.204 37.960 3.244 RESID 122 (F): H 8.926 8.926 8.325 0.601 RESID 123 (K): N 120.406 120.406 121.790 -1.384 RESID 123 (K): HA 4.491 4.491 5.074 -0.583 RESID 123 (K): CA 54.386 54.386 54.681 -0.295 RESID 123 (K): CB 35.798 35.798 36.334 -0.536 RESID 123 (K): H 8.355 8.355 7.787 0.568 RESID 124 (F): N 120.066 120.066 115.972 4.094 RESID 124 (F): HA 5.526 5.526 5.081 0.445 RESID 124 (F): CA 56.522 56.522 58.035 -1.513 RESID 124 (F): CB 41.736 41.736 42.110 -0.374 RESID 124 (F): H 8.202 8.202 8.518 -0.316 RESID 125 (R): N 120.944 120.944 121.242 -0.298 RESID 125 (R): HA 4.653 4.653 4.548 0.105 RESID 125 (R): CA 55.400 55.400 57.391 -1.991 RESID 125 (R): CB 33.254 33.254 33.383 -0.129 RESID 125 (R): H 8.873 8.873 9.042 -0.169 RESID 126 (D): N 110.695 110.695 117.174 -6.479 RESID 126 (D): HA 4.677 4.677 4.705 -0.028 RESID 126 (D): H 8.204 8.204 8.562 -0.358 RESID 127 (R): HA 4.349 4.349 4.441 -0.092 RESID 127 (R): CA 54.368 54.368 55.612 -1.244 RESID 127 (R): CB 31.812 31.812 29.697 2.115 RESID 130 (S): N 111.054 111.054 113.186 -2.132 RESID 130 (S): HA 4.112 4.112 4.108 0.004 RESID 130 (S): CA 58.364 58.364 59.709 -1.345 RESID 130 (S): CB 63.493 63.493 62.833 0.660 RESID 130 (S): H 7.687 7.687 8.178 -0.491 RESID 131 (L): HA 4.352 4.352 3.865 0.487 RESID 131 (L): CA 54.468 54.468 57.235 -2.767 RESID 131 (L): CB 41.982 41.982 40.559 1.423 RESID 132 (D): N 119.611 119.611 120.881 -1.270 RESID 132 (D): HA 4.545 4.545 4.787 -0.242 RESID 132 (D): CA 54.078 54.078 53.478 0.600 RESID 132 (D): CB 42.334 42.334 42.175 0.160 RESID 132 (D): H 8.098 8.098 8.096 0.002 RESID 133 (E): HA 4.373 4.373 4.221 0.152 RESID 133 (E): CA 54.400 54.400 55.286 -0.886 RESID 133 (E): CB 29.351 29.351 28.628 0.723 RESID 134 (P): HA 4.324 4.324 4.438 -0.114 RESID 134 (P): CA 63.209 63.209 62.513 0.696 RESID 134 (P): CB 32.108 32.108 32.440 -0.332 RESID 135 (I): N 118.841 118.841 118.083 0.758 RESID 135 (I): HA 3.940 3.940 4.325 -0.385 RESID 135 (I): CA 61.885 61.885 60.290 1.595 RESID 135 (I): CB 39.231 39.231 40.186 -0.955 RESID 135 (I): H 8.616 8.616 8.085 0.531 RESID 136 (A): N 116.964 116.964 122.294 -5.330 RESID 136 (A): HA 4.489 4.489 4.756 -0.267 RESID 136 (A): CA 51.399 51.399 51.674 -0.275 RESID 136 (A): CB 23.733 23.733 20.734 2.999 RESID 136 (A): H 7.498 7.498 7.537 -0.039 RESID 137 (S): N 111.352 111.352 116.186 -4.834 RESID 137 (S): HA 5.311 5.311 5.227 0.084 RESID 137 (S): CA 57.052 57.052 57.603 -0.551 RESID 137 (S): CB 66.300 66.300 66.142 0.158 RESID 137 (S): H 8.301 8.301 8.517 -0.216 RESID 138 (E): N 120.270 120.270 122.145 -1.875 RESID 138 (E): HA 4.471 4.471 4.483 -0.012 RESID 138 (E): CA 56.529 56.529 56.937 -0.408 RESID 138 (E): CB 34.325 34.325 33.128 1.197 RESID 138 (E): H 9.008 9.008 8.741 0.267 RESID 139 (E): N 124.822 124.822 125.042 -0.220 RESID 139 (E): HA 5.147 5.147 4.463 0.684 RESID 139 (E): CA 54.777 54.777 56.962 -2.185 RESID 139 (E): CB 30.980 30.980 30.533 0.447 RESID 139 (E): H 8.647 8.647 8.808 -0.161 RESID 140 (I): N 124.822 124.822 124.211 0.611 RESID 140 (I): HA 4.233 4.233 4.418 -0.185 RESID 140 (I): CA 61.156 61.156 60.340 0.816 RESID 140 (I): CB 41.994 41.994 42.761 -0.767 RESID 140 (I): H 9.209 9.209 7.972 1.237 RESID 141 (T): N 124.142 124.142 120.029 4.113 RESID 141 (T): HA 4.241 4.241 4.558 -0.317 RESID 141 (T): CA 62.843 62.843 60.636 2.207 RESID 141 (T): CB 68.621 68.621 68.834 -0.213 RESID 141 (T): H 8.659 8.659 8.375 0.284 RESID 142 (I): N 129.932 129.932 128.336 1.596 RESID 142 (I): HA 3.894 3.894 4.368 -0.474 RESID 142 (I): CA 61.555 61.555 60.862 0.693 RESID 142 (I): CB 37.917 37.917 39.218 -1.301 RESID 142 (I): H 8.761 8.761 8.392 0.369 N HA C CA CB H RESID 3 (E): 0.397 -0.389 ----- 1.244 1.367 0.277 RESID 4 (V): 1.877 0.162 ----- -0.478 0.287 -0.070 RESID 5 (L): 2.089 -0.275 ----- 0.412 0.784 -0.495 RESID 6 (A): -3.403 0.187 ----- -1.579 1.384 -0.646 RESID 7 (T): -1.186 -0.116 ----- -1.375 0.800 -0.226 RESID 8 (S): -3.982 0.301 ----- -1.411 1.038 -0.588 RESID 9 (I): 2.032 0.013 ----- -0.782 0.753 0.744 RESID 10 (G): 4.512 ----- ----- 0.300 ----- -0.004 RESID 11 (T): -2.509 -0.214 ----- -1.494 1.058 0.649 RESID 12 (Y): -6.066 0.101 ----- 0.443 2.450 -0.157 RESID 13 (E): -1.206 -0.110 ----- -1.425 0.639 -0.807 RESID 14 (N): 5.650 -0.290 ----- 0.336 0.207 0.320 RESID 15 (R): -6.065 -0.229 ----- -0.358 -0.722 -0.010 RESID 16 (T): -0.064 0.300 ----- -0.018 -1.641 -0.694 RESID 17 (L): 5.606 -0.661 ----- 0.241 -0.563 1.594 RESID 18 (L): 7.427 0.165 ----- 0.018 -2.307 0.824 RESID 19 (V): -2.124 0.070 ----- -0.247 -0.341 0.660 RESID 20 (P): ----- -0.452 ----- 1.970 -0.607 ----- RESID 21 (D): ----- -0.423 ----- 0.113 0.330 ----- RESID 22 (G): 2.472 ----- ----- 2.392 ----- -0.106 RESID 23 (R): -4.208 0.856 ----- -2.515 2.007 -0.188 RESID 24 (L): 3.525 0.822 ----- -1.155 2.359 0.955 RESID 25 (A): 6.130 0.832 ----- -1.612 1.700 1.036 RESID 26 (L): -2.459 0.399 ----- -1.571 -1.759 0.080 RESID 27 (T): 2.410 -0.398 ----- 3.127 -0.494 0.308 RESID 28 (A): -3.652 0.294 ----- 0.122 4.305 -0.350 RESID 29 (L): -4.484 1.439 ----- -1.125 1.765 0.079 RESID 30 (H): -3.095 0.183 ----- -0.287 1.819 0.425 RESID 31 (K): 3.137 0.212 ----- 2.585 0.191 0.889 RESID 32 (G): 2.962 ----- ----- 0.944 ----- 0.710 RESID 33 (K): -0.775 0.454 ----- -0.356 1.038 -0.496 RESID 34 (D): 3.451 -0.182 ----- -0.217 -1.006 1.006 RESID 35 (Y): -0.634 0.118 ----- -0.148 -0.233 0.971 RESID 36 (Q): 0.549 -0.216 ----- -0.995 0.305 0.190 RESID 37 (G): -1.030 ----- ----- -0.469 ----- -0.098 RESID 38 (K): 4.125 0.016 ----- -2.603 1.095 0.823 RESID 39 (P): ----- 0.110 ----- 0.375 2.637 ----- RESID 40 (M): -3.223 0.285 ----- -1.796 -6.689 0.738 RESID 41 (F): -10.722 0.942 ----- -0.917 0.412 1.033 RESID 42 (Y): -7.461 0.385 ----- 0.177 0.222 1.397 RESID 43 (V): -2.772 0.633 ----- 0.619 1.667 0.503 RESID 44 (L): 0.628 0.703 ----- 0.016 0.694 0.757 RESID 45 (F): -5.772 0.800 ----- 0.060 1.439 0.056 RESID 46 (E): -2.015 0.418 ----- 0.246 1.507 0.687 RESID 47 (L): -0.382 0.938 ----- -0.926 5.296 0.432 RESID 48 (T): -1.341 1.159 ----- -1.185 1.269 0.816 RESID 49 (N): -4.570 0.131 ----- -0.442 2.000 -1.505 RESID 50 (T): -0.615 0.666 ----- -3.276 -1.974 0.312 RESID 51 (T): -3.166 0.535 ----- -0.407 0.989 0.417 RESID 52 (E): -5.633 -0.173 ----- -0.084 0.879 -0.151 RESID 53 (K): -2.010 0.059 ----- -0.804 1.750 0.524 RESID 54 (T): 4.135 -0.300 ----- 2.645 ----- -0.099 RESID 55 (Q): 0.076 0.543 ----- -2.134 2.632 -0.119 RESID 56 (N): 3.338 -0.054 ----- -0.842 2.161 0.346 RESID 57 (I): 8.514 -0.992 ----- 4.141 -1.440 0.441 RESID 58 (Q): -3.110 -0.533 ----- 1.347 -0.494 -0.008 RESID 59 (L): -0.518 -0.196 ----- 0.982 -0.575 -0.061 RESID 60 (M): 2.764 -0.715 ----- 2.868 -1.426 0.041 RESID 61 (I): -5.806 -0.426 ----- 0.006 -0.756 0.007 RESID 62 (Q): -1.052 -0.081 ----- 0.070 -0.247 0.103 RESID 63 (S): 0.760 -0.579 ----- 2.883 -0.058 -0.359 RESID 64 (F): -2.438 -1.282 ----- 4.913 0.155 0.132 RESID 65 (M): 2.846 0.128 ----- -0.909 2.188 0.529 RESID 66 (E): 6.615 -0.369 ----- -1.198 -1.317 0.831 RESID 67 (V): 5.179 -0.381 ----- 0.217 -0.856 -0.602 RESID 68 (S): -0.009 -0.022 ----- 0.065 1.270 0.657 RESID 69 (Q): -6.766 0.038 ----- 2.289 1.960 0.271 RESID 70 (T): -0.065 0.054 ----- 0.224 -0.258 0.096 RESID 71 (V): 0.688 -0.431 ----- 0.298 -0.835 0.061 RESID 72 (H): ----- -0.017 ----- -1.098 -1.514 ----- RESID 73 (G): -3.364 ----- ----- 0.621 ----- 0.021 RESID 74 (K): -0.660 -0.077 ----- -0.970 -0.937 -0.260 RESID 75 (A): -0.690 -0.505 ----- -0.139 -0.732 -0.076 RESID 76 (Q): 5.809 -0.052 ----- -0.079 -1.902 0.261 RESID 77 (N): 3.618 -0.237 ----- 1.407 -0.624 0.005 RESID 78 (L): -3.788 0.258 ----- -1.493 -1.654 0.001 RESID 79 (Q): -1.316 -0.071 ----- 1.054 0.114 1.100 RESID 80 (Y): -1.162 -0.115 ----- -1.629 0.596 -0.515 RESID 81 (A): -0.047 0.049 ----- -0.765 0.892 -0.475 RESID 82 (V): -2.522 -0.473 ----- 0.226 -1.478 0.167 RESID 83 (L): 4.302 -0.247 ----- -0.555 0.515 0.417 RESID 84 (T): 0.310 0.016 ----- -2.775 0.534 0.161 RESID 85 (D): 0.930 -0.235 ----- 0.115 -1.264 0.332 RESID 86 (S): -4.739 -0.144 ----- 0.262 0.226 0.150 RESID 87 (P): ----- -0.081 ----- -0.913 -0.231 ----- RESID 88 (F): -3.558 0.173 ----- -1.376 0.951 0.127 RESID 89 (Q): -1.060 -0.657 ----- 0.788 0.511 -0.675 RESID 90 (D): -4.540 -0.373 ----- 0.716 -1.992 0.030 RESID 91 (K): 0.963 -0.476 ----- 1.767 1.328 -0.201 RESID 92 (L): -2.058 0.002 ----- -0.512 -0.022 0.450 RESID 93 (D): 0.191 -0.024 ----- 0.405 -0.281 0.786 RESID 94 (R): -4.795 0.287 ----- -2.244 0.350 -1.101 RESID 95 (L): -2.561 -0.123 ----- 0.510 0.719 0.085 RESID 96 (A): -3.243 -0.090 ----- 0.727 0.565 -0.608 RESID 97 (D): -0.238 -0.131 ----- 0.664 -0.961 -0.387 RESID 98 (E): -1.940 0.161 ----- -1.493 0.270 -0.153 RESID 99 (I): 2.648 0.059 ----- 0.147 1.620 1.381 RESID 100 (N): 9.470 -0.400 ----- 1.905 -2.079 0.724 RESID 101 (P): ----- -1.041 ----- 1.367 0.944 ----- RESID 102 (G): -0.167 ----- ----- 0.611 ----- 0.965 RESID 103 (E): 2.674 -0.429 ----- 1.339 -0.577 0.144 RESID 104 (T): 1.825 1.056 ----- -0.484 2.957 -0.103 RESID 105 (I): -2.604 -0.042 ----- -1.625 2.386 1.212 RESID 106 (Q): 4.059 0.471 ----- -0.769 -0.911 0.048 RESID 107 (G): 1.195 ----- ----- -2.200 ----- -0.240 RESID 108 (A): -1.263 0.882 ----- -0.895 1.576 -0.484 RESID 109 (Y): 1.552 0.030 ----- -2.153 3.387 0.521 RESID 110 (P): ----- -0.052 ----- -2.919 -0.415 ----- RESID 111 (Y): 1.917 -0.540 ----- 0.589 -1.194 0.607 RESID 112 (E): -0.613 -0.261 ----- -1.953 0.484 0.075 RESID 113 (F): -4.422 -0.469 ----- 3.180 0.257 -1.400 RESID 114 (I): -1.824 0.384 ----- 0.204 0.275 0.096 RESID 115 (N): -2.763 -0.017 ----- -0.708 3.010 0.150 RESID 116 (E): 5.849 -0.848 ----- -1.341 -0.095 1.657 RESID 117 (N): 0.491 0.170 ----- -1.023 0.733 -0.202 RESID 118 (K): -2.188 0.178 ----- 0.003 2.118 -0.635 RESID 119 (P): ----- 0.182 ----- 0.048 0.935 ----- RESID 120 (V): -1.365 0.483 ----- 1.170 2.849 0.851 RESID 121 (H): -1.846 0.602 ----- 0.206 2.518 1.456 RESID 122 (F): -1.115 -0.195 ----- -0.298 3.244 0.601 RESID 123 (K): -1.384 -0.583 ----- -0.295 -0.536 0.568 RESID 124 (F): 4.094 0.445 ----- -1.513 -0.374 -0.316 RESID 125 (R): -0.298 0.105 ----- -1.991 -0.129 -0.169 RESID 126 (D): -6.479 -0.028 ----- ----- ----- -0.358 RESID 127 (R): ----- -0.092 ----- -1.244 2.115 ----- RESID 130 (S): -2.132 0.004 ----- -1.345 0.660 -0.491 RESID 131 (L): ----- 0.487 ----- -2.767 1.423 ----- RESID 132 (D): -1.270 -0.242 ----- 0.600 0.160 0.002 RESID 133 (E): ----- 0.152 ----- -0.886 0.723 ----- RESID 134 (P): ----- -0.114 ----- 0.696 -0.332 ----- RESID 135 (I): 0.758 -0.385 ----- 1.595 -0.955 0.531 RESID 136 (A): -5.330 -0.267 ----- -0.275 2.999 -0.039 RESID 137 (S): -4.834 0.084 ----- -0.551 0.158 -0.216 RESID 138 (E): -1.875 -0.012 ----- -0.408 1.197 0.267 RESID 139 (E): -0.220 0.684 ----- -2.185 0.447 -0.161 RESID 140 (I): 0.611 -0.185 ----- 0.816 -0.767 1.237 RESID 141 (T): 4.113 -0.317 ----- 2.207 -0.213 0.284 RESID 142 (I): 1.596 -0.474 ----- 0.693 -1.301 0.369 DATA CS_STAT_INFO N RMS: 3.554 ppm Count: 126 Average Difference: 0.395 +/- 3.546 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 132 Average Difference: -0.009 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 138 Average Difference: 0.129 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.585 ppm Count: 130 Average Difference: -0.430 +/- 1.532 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 126 Average Difference: -0.194 +/- 0.582 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.939 -0.444 RESID 2 (D): CA 54.610 54.610 54.131 0.479 RESID 2 (D): CB 41.142 41.142 41.301 -0.159 RESID 3 (E): N 120.353 120.353 123.229 -2.876 RESID 3 (E): HA 4.120 4.120 4.402 -0.282 RESID 3 (E): CA 56.797 56.797 56.230 0.567 RESID 3 (E): CB 30.364 30.364 31.325 -0.960 RESID 3 (E): H 8.438 8.438 8.491 -0.053 RESID 4 (V): N 120.733 120.733 122.443 -1.710 RESID 4 (V): HA 3.930 3.930 4.170 -0.240 RESID 4 (V): CA 62.266 62.266 62.284 -0.018 RESID 4 (V): CB 32.737 32.737 32.277 0.460 RESID 4 (V): H 8.157 8.157 8.319 -0.162 RESID 5 (L): N 125.359 125.359 123.597 1.762 RESID 5 (L): HA 4.253 4.253 4.315 -0.062 RESID 5 (L): CA 54.692 54.692 54.839 -0.147 RESID 5 (L): CB 42.510 42.510 41.370 1.140 RESID 5 (L): H 8.214 8.214 8.441 -0.227 RESID 6 (A): N 124.193 124.193 128.487 -4.294 RESID 6 (A): HA 4.239 4.239 3.862 0.377 RESID 6 (A): CA 52.477 52.477 54.070 -1.593 RESID 6 (A): CB 19.385 19.385 18.067 1.318 RESID 6 (A): H 8.256 8.256 8.760 -0.504 RESID 7 (T): N 111.422 111.422 112.470 -1.048 RESID 7 (T): HA 4.218 4.218 4.344 -0.126 RESID 7 (T): CA 61.477 61.477 62.709 -1.232 RESID 7 (T): CB 69.698 69.698 68.974 0.724 RESID 7 (T): H 7.925 7.925 8.036 -0.111 RESID 8 (S): N 116.615 116.615 116.227 0.388 RESID 8 (S): HA 4.415 4.415 4.028 0.387 RESID 8 (S): CA 58.044 58.044 60.075 -2.031 RESID 8 (S): CB 63.794 63.794 62.534 1.260 RESID 8 (S): H 8.149 8.149 8.280 -0.131 RESID 9 (I): N 120.442 120.442 118.931 1.511 RESID 9 (I): HA 4.077 4.077 4.301 -0.224 RESID 9 (I): CA 61.296 61.296 60.929 0.367 RESID 9 (I): CB 39.032 39.032 38.957 0.075 RESID 9 (I): H 8.089 8.089 7.899 0.190 RESID 10 (G): N 108.657 108.657 106.819 1.838 RESID 10 (G): CA 45.422 45.422 44.393 1.029 RESID 10 (G): H 8.076 8.076 8.198 -0.122 RESID 11 (T): N 110.380 110.380 112.499 -2.119 RESID 11 (T): HA 4.481 4.481 4.709 -0.228 RESID 11 (T): CA 60.114 60.114 62.165 -2.051 RESID 11 (T): CB 72.694 72.694 71.742 0.952 RESID 11 (T): H 8.485 8.485 7.931 0.554 RESID 12 (Y): N 121.121 121.121 124.254 -3.133 RESID 12 (Y): HA 5.113 5.113 4.861 0.252 RESID 12 (Y): CA 56.585 56.585 56.519 0.066 RESID 12 (Y): CB 41.380 41.380 37.987 3.393 RESID 12 (Y): H 8.371 8.371 8.749 -0.378 RESID 13 (E): N 123.546 123.546 119.349 4.197 RESID 13 (E): HA 3.980 3.980 4.593 -0.613 RESID 13 (E): CA 54.655 54.655 55.234 -0.579 RESID 13 (E): CB 32.322 32.322 32.346 -0.024 RESID 13 (E): H 7.606 7.606 7.674 -0.068 RESID 14 (N): N 122.345 122.345 117.107 5.238 RESID 14 (N): HA 4.042 4.042 4.373 -0.331 RESID 14 (N): CA 54.164 54.164 54.161 0.003 RESID 14 (N): CB 37.106 37.106 37.229 -0.123 RESID 14 (N): H 9.101 9.101 8.821 0.280 RESID 15 (R): N 109.965 109.965 113.248 -3.283 RESID 15 (R): HA 3.663 3.663 3.864 -0.201 RESID 15 (R): CA 56.613 56.613 56.854 -0.241 RESID 15 (R): CB 27.468 27.468 28.106 -0.638 RESID 15 (R): H 8.341 8.341 8.369 -0.028 RESID 16 (T): N 111.186 111.186 113.795 -2.609 RESID 16 (T): HA 4.854 4.854 4.347 0.507 RESID 16 (T): CA 61.606 61.606 61.840 -0.234 RESID 16 (T): CB 70.614 70.614 71.323 -0.709 RESID 16 (T): H 6.798 6.798 7.670 -0.872 RESID 17 (L): N 130.576 130.576 125.655 4.921 RESID 17 (L): HA 4.786 4.786 4.703 0.083 RESID 17 (L): CA 53.360 53.360 52.719 0.641 RESID 17 (L): CB 45.303 45.303 41.571 3.732 RESID 17 (L): H 9.474 9.474 8.249 1.225 RESID 18 (L): N 128.353 128.353 124.210 4.143 RESID 18 (L): HA 4.814 4.814 4.587 0.227 RESID 18 (L): CA 54.527 54.527 54.077 0.450 RESID 18 (L): CB 44.038 44.038 45.466 -1.428 RESID 18 (L): H 8.818 8.818 7.983 0.835 RESID 19 (V): N 117.630 117.630 118.169 -0.539 RESID 19 (V): HA 4.723 4.723 4.751 -0.028 RESID 19 (V): CA 58.097 58.097 58.927 -0.830 RESID 19 (V): CB 33.060 33.060 34.513 -1.453 RESID 19 (V): H 8.453 8.453 7.969 0.484 RESID 20 (P): HA 4.052 4.052 4.603 -0.551 RESID 20 (P): CA 66.244 66.244 64.268 1.976 RESID 20 (P): CB 31.738 31.738 30.412 1.326 RESID 21 (D): HA 4.315 4.315 4.778 -0.463 RESID 21 (D): CA 54.850 54.850 54.878 -0.028 RESID 21 (D): CB 42.022 42.022 43.540 -1.518 RESID 22 (G): N 106.832 106.832 107.122 -0.290 RESID 22 (G): CA 47.252 47.252 45.720 1.532 RESID 22 (G): H 7.496 7.496 7.849 -0.353 RESID 23 (R): N 115.061 115.061 120.378 -5.317 RESID 23 (R): HA 5.346 5.346 4.566 0.780 RESID 23 (R): CA 52.996 52.996 55.850 -2.854 RESID 23 (R): CB 34.254 34.254 31.933 2.321 RESID 23 (R): H 7.883 7.883 7.861 0.022 RESID 24 (L): N 127.899 127.899 125.784 2.115 RESID 24 (L): HA 5.380 5.380 4.804 0.576 RESID 24 (L): CA 53.067 53.067 53.801 -0.734 RESID 24 (L): CB 45.975 45.975 44.564 1.411 RESID 24 (L): H 9.178 9.178 7.651 1.527 RESID 25 (A): N 128.627 128.627 120.713 7.914 RESID 25 (A): HA 5.253 5.253 4.322 0.931 RESID 25 (A): CA 49.903 49.903 51.357 -1.454 RESID 25 (A): CB 21.479 21.479 21.226 0.253 RESID 25 (A): H 9.285 9.285 7.992 1.293 RESID 26 (L): N 122.462 122.462 126.527 -4.065 RESID 26 (L): HA 4.721 4.721 4.553 0.168 RESID 26 (L): CA 54.460 54.460 53.857 0.603 RESID 26 (L): CB 40.440 40.440 39.475 0.965 RESID 26 (L): H 8.780 8.780 8.278 0.502 RESID 27 (T): N 118.381 118.381 117.472 0.909 RESID 27 (T): HA 4.003 4.003 4.115 -0.112 RESID 27 (T): CA 63.523 63.523 63.695 -0.172 RESID 27 (T): CB 68.499 68.499 69.526 -1.027 RESID 27 (T): H 8.890 8.890 8.250 0.640 RESID 28 (A): N 119.157 119.157 122.933 -3.776 RESID 28 (A): HA 4.245 4.245 4.346 -0.101 RESID 28 (A): CA 52.520 52.520 52.176 0.344 RESID 28 (A): CB 22.603 22.603 19.902 2.701 RESID 28 (A): H 7.552 7.552 7.354 0.198 RESID 29 (L): N 118.420 118.420 124.327 -5.907 RESID 29 (L): HA 5.486 5.486 4.106 1.380 RESID 29 (L): CA 53.939 53.939 55.403 -1.464 RESID 29 (L): CB 44.287 44.287 42.518 1.769 RESID 29 (L): H 8.008 8.008 7.987 0.021 RESID 30 (H): N 117.771 117.771 121.384 -3.613 RESID 30 (H): HA 5.233 5.233 4.853 0.380 RESID 30 (H): CA 54.100 54.100 54.167 -0.067 RESID 30 (H): CB 34.595 34.595 33.199 1.397 RESID 30 (H): H 8.579 8.579 8.230 0.349 RESID 31 (K): N 125.291 125.291 121.576 3.715 RESID 31 (K): HA 4.822 4.822 4.271 0.551 RESID 31 (K): CA 57.744 57.744 55.803 1.941 RESID 31 (K): CB 34.158 34.158 33.931 0.228 RESID 31 (K): H 9.542 9.542 8.636 0.906 RESID 32 (G): N 110.657 110.657 110.226 0.431 RESID 32 (G): CA 46.179 46.179 43.782 2.397 RESID 32 (G): H 8.734 8.734 7.942 0.792 RESID 33 (K): N 119.230 119.230 120.337 -1.107 RESID 33 (K): HA 5.120 5.120 4.625 0.495 RESID 33 (K): CA 54.426 54.426 54.631 -0.205 RESID 33 (K): CB 37.121 37.121 35.365 1.756 RESID 33 (K): H 7.886 7.886 8.501 -0.615 RESID 34 (D): N 121.332 121.332 119.050 2.282 RESID 34 (D): HA 4.546 4.546 4.653 -0.107 RESID 34 (D): CA 52.177 52.177 52.155 0.022 RESID 34 (D): CB 40.827 40.827 42.072 -1.244 RESID 34 (D): H 9.153 9.153 8.124 1.029 RESID 35 (Y): N 115.225 115.225 116.496 -1.271 RESID 35 (Y): HA 4.448 4.448 4.201 0.247 RESID 35 (Y): CA 59.552 59.552 60.696 -1.144 RESID 35 (Y): CB 37.710 37.710 37.794 -0.084 RESID 35 (Y): H 8.833 8.833 7.619 1.214 RESID 36 (Q): N 119.307 119.307 118.768 0.539 RESID 36 (Q): HA 4.226 4.226 4.434 -0.208 RESID 36 (Q): CA 54.111 54.111 54.926 -0.815 RESID 36 (Q): CB 29.617 29.617 28.126 1.491 RESID 36 (Q): H 7.969 7.969 7.655 0.314 RESID 37 (G): N 107.990 107.990 108.659 -0.669 RESID 37 (G): CA 45.817 45.817 46.315 -0.498 RESID 37 (G): H 8.183 8.183 8.250 -0.067 RESID 38 (K): N 122.006 122.006 117.662 4.344 RESID 38 (K): HA 4.465 4.465 4.568 -0.103 RESID 38 (K): CA 54.404 54.404 56.783 -2.379 RESID 38 (K): CB 34.126 34.126 33.580 0.546 RESID 38 (K): H 8.644 8.644 8.069 0.575 RESID 39 (P): HA 4.705 4.705 4.519 0.186 RESID 39 (P): CA 63.889 63.889 63.592 0.298 RESID 39 (P): CB 32.917 32.917 30.552 2.365 RESID 40 (M): N 119.492 119.492 122.323 -2.831 RESID 40 (M): HA 4.768 4.768 4.413 0.355 RESID 40 (M): CA 53.101 53.101 54.922 -1.821 RESID 40 (M): CB 30.509 30.509 36.887 -6.378 RESID 40 (M): H 8.782 8.782 7.959 0.823 RESID 41 (F): N 111.715 111.715 122.829 -11.114 RESID 41 (F): HA 5.179 5.179 4.258 0.921 RESID 41 (F): CA 56.816 56.816 57.195 -0.379 RESID 41 (F): CB 41.614 41.614 42.025 -0.411 RESID 41 (F): H 8.972 8.972 8.332 0.640 RESID 42 (Y): N 116.245 116.245 122.999 -6.754 RESID 42 (Y): HA 4.863 4.863 4.443 0.420 RESID 42 (Y): CA 56.522 56.522 55.707 0.815 RESID 42 (Y): CB 41.597 41.597 40.887 0.710 RESID 42 (Y): H 9.607 9.607 8.090 1.517 RESID 43 (V): N 120.036 120.036 124.292 -4.256 RESID 43 (V): HA 4.697 4.697 4.232 0.465 RESID 43 (V): CA 61.821 61.821 60.116 1.705 RESID 43 (V): CB 33.676 33.676 32.980 0.696 RESID 43 (V): H 8.946 8.946 8.594 0.352 RESID 44 (L): N 128.688 128.688 130.734 -2.046 RESID 44 (L): HA 4.807 4.807 4.376 0.431 RESID 44 (L): CA 54.638 54.638 54.486 0.152 RESID 44 (L): CB 40.502 40.502 39.114 1.388 RESID 44 (L): H 8.904 8.904 8.097 0.807 RESID 45 (F): N 115.417 115.417 120.998 -5.581 RESID 45 (F): HA 5.997 5.997 5.437 0.560 RESID 45 (F): CA 55.167 55.167 54.422 0.745 RESID 45 (F): CB 43.712 43.712 42.822 0.890 RESID 45 (F): H 7.680 7.680 8.280 -0.600 RESID 46 (E): N 119.543 119.543 122.576 -3.033 RESID 46 (E): HA 5.140 5.140 4.621 0.519 RESID 46 (E): CA 54.955 54.955 54.368 0.587 RESID 46 (E): CB 33.072 33.072 30.967 2.105 RESID 46 (E): H 9.210 9.210 8.732 0.478 RESID 47 (L): N 127.871 127.871 127.409 0.462 RESID 47 (L): HA 5.695 5.695 4.646 1.049 RESID 47 (L): CA 53.073 53.073 54.571 -1.498 RESID 47 (L): CB 47.358 47.358 41.648 5.710 RESID 47 (L): H 9.138 9.138 8.268 0.870 RESID 48 (T): N 121.524 121.524 124.412 -2.888 RESID 48 (T): HA 5.631 5.631 4.427 1.204 RESID 48 (T): CA 61.022 61.022 62.139 -1.117 RESID 48 (T): CB 71.321 71.321 69.690 1.631 RESID 48 (T): H 9.346 9.346 8.851 0.495 RESID 49 (N): N 121.340 121.340 125.373 -4.033 RESID 49 (N): HA 4.899 4.899 4.646 0.253 RESID 49 (N): CA 51.532 51.532 53.442 -1.910 RESID 49 (N): CB 39.518 39.518 38.721 0.797 RESID 49 (N): H 7.464 7.464 8.949 -1.485 RESID 50 (T): N 117.728 117.728 121.601 -3.873 RESID 50 (T): HA 4.829 4.829 4.303 0.526 RESID 50 (T): CA 60.820 60.820 63.424 -2.604 RESID 50 (T): CB 67.094 67.094 69.165 -2.071 RESID 50 (T): H 8.412 8.412 8.359 0.053 RESID 51 (T): N 111.759 111.759 116.562 -4.803 RESID 51 (T): HA 4.811 4.811 4.275 0.536 RESID 51 (T): CA 61.545 61.545 62.020 -0.475 RESID 51 (T): CB 71.102 71.102 69.460 1.642 RESID 51 (T): H 7.893 7.893 7.826 0.067 RESID 52 (E): N 113.104 113.104 117.173 -4.069 RESID 52 (E): HA 4.293 4.293 4.454 -0.161 RESID 52 (E): CA 55.785 55.785 55.748 0.037 RESID 52 (E): CB 30.000 30.000 30.762 -0.762 RESID 52 (E): H 8.429 8.429 8.534 -0.105 RESID 53 (K): N 117.761 117.761 119.044 -1.283 RESID 53 (K): HA 4.734 4.734 4.566 0.168 RESID 53 (K): CA 54.257 54.257 55.670 -1.413 RESID 53 (K): CB 36.559 36.559 34.550 2.009 RESID 53 (K): H 8.082 8.082 7.903 0.179 RESID 54 (T): N 117.683 117.683 115.996 1.687 RESID 54 (T): HA 4.148 4.148 4.642 -0.494 RESID 54 (T): CA 64.263 64.263 60.870 3.393 RESID 54 (T): H 8.456 8.456 8.327 0.129 RESID 55 (Q): N 120.501 120.501 119.450 1.051 RESID 55 (Q): HA 4.706 4.706 4.080 0.626 RESID 55 (Q): CA 53.329 53.329 56.015 -2.686 RESID 55 (Q): CB 31.772 31.772 29.105 2.667 RESID 55 (Q): H 7.808 7.808 7.881 -0.073 RESID 56 (N): N 119.770 119.770 116.201 3.569 RESID 56 (N): HA 4.758 4.758 4.841 -0.083 RESID 56 (N): CA 54.054 54.054 54.935 -0.881 RESID 56 (N): CB 40.984 40.984 39.155 1.829 RESID 56 (N): H 8.867 8.867 8.385 0.482 RESID 57 (I): N 126.827 126.827 119.238 7.589 RESID 57 (I): HA 3.194 3.194 4.193 -0.999 RESID 57 (I): CA 67.562 67.562 63.629 3.933 RESID 57 (I): CB 37.098 37.098 38.652 -1.554 RESID 57 (I): H 8.527 8.527 7.935 0.592 RESID 58 (Q): N 118.287 118.287 121.005 -2.718 RESID 58 (Q): HA 3.723 3.723 4.004 -0.281 RESID 58 (Q): CA 60.514 60.514 59.313 1.201 RESID 58 (Q): CB 27.790 27.790 28.332 -0.542 RESID 58 (Q): H 7.916 7.916 8.180 -0.264 RESID 59 (L): N 115.970 115.970 119.287 -3.317 RESID 59 (L): HA 3.948 3.948 4.046 -0.098 RESID 59 (L): CA 57.705 57.705 57.538 0.167 RESID 59 (L): CB 41.181 41.181 41.395 -0.214 RESID 59 (L): H 8.114 8.114 7.942 0.172 RESID 60 (M): N 118.876 118.876 115.258 3.618 RESID 60 (M): HA 3.433 3.433 4.159 -0.726 RESID 60 (M): CA 60.831 60.831 58.017 2.814 RESID 60 (M): CB 33.127 33.127 33.412 -0.285 RESID 60 (M): H 7.990 7.990 8.109 -0.119 RESID 61 (I): N 115.402 115.402 121.207 -5.805 RESID 61 (I): HA 3.458 3.458 3.872 -0.414 RESID 61 (I): CA 63.751 63.751 64.512 -0.761 RESID 61 (I): CB 35.812 35.812 36.699 -0.887 RESID 61 (I): H 7.914 7.914 7.744 0.170 RESID 62 (Q): N 114.407 114.407 117.810 -3.403 RESID 62 (Q): HA 4.068 4.068 4.154 -0.086 RESID 62 (Q): CA 57.900 57.900 58.575 -0.675 RESID 62 (Q): CB 28.576 28.576 28.628 -0.052 RESID 62 (Q): H 7.890 7.890 8.444 -0.554 RESID 63 (S): N 112.761 112.761 113.180 -0.419 RESID 63 (S): HA 4.107 4.107 4.383 -0.276 RESID 63 (S): CA 61.235 61.235 59.633 1.602 RESID 63 (S): CB 63.320 63.320 63.553 -0.233 RESID 63 (S): H 7.570 7.570 7.812 -0.242 RESID 64 (F): N 117.901 117.901 119.999 -2.098 RESID 64 (F): HA 3.456 3.456 4.645 -1.189 RESID 64 (F): CA 63.826 63.826 59.352 4.474 RESID 64 (F): CB 40.647 40.647 39.859 0.788 RESID 64 (F): H 7.456 7.456 7.661 -0.205 RESID 65 (M): N 117.747 117.747 113.438 4.309 RESID 65 (M): HA 4.975 4.975 4.789 0.186 RESID 65 (M): CA 54.753 54.753 55.102 -0.349 RESID 65 (M): CB 37.189 37.189 35.201 1.988 RESID 65 (M): H 8.172 8.172 7.842 0.330 RESID 66 (E): N 124.224 124.224 119.494 4.730 RESID 66 (E): HA 4.351 4.351 4.627 -0.276 RESID 66 (E): CA 54.433 54.433 55.031 -0.598 RESID 66 (E): CB 33.294 33.294 34.152 -0.858 RESID 66 (E): H 8.564 8.564 7.874 0.690 RESID 67 (V): N 126.029 126.029 123.791 2.238 RESID 67 (V): HA 4.434 4.434 4.092 0.342 RESID 67 (V): CA 60.792 60.792 61.065 -0.272 RESID 67 (V): CB 33.862 33.862 33.440 0.422 RESID 67 (V): H 7.974 7.974 8.261 -0.287 RESID 68 (S): N 118.914 118.914 120.576 -1.662 RESID 68 (S): HA 5.135 5.135 4.666 0.469 RESID 68 (S): CA 57.455 57.455 58.219 -0.764 RESID 68 (S): CB 67.691 67.691 65.656 2.035 RESID 68 (S): H 8.899 8.899 8.421 0.478 RESID 69 (Q): N 113.036 113.036 117.935 -4.899 RESID 69 (Q): HA 4.610 4.610 3.847 0.763 RESID 69 (Q): CA 56.376 56.376 56.377 -0.001 RESID 69 (Q): CB 35.685 35.685 28.398 7.287 RESID 69 (Q): H 8.287 8.287 7.941 0.346 RESID 70 (T): N 115.321 115.321 119.047 -3.726 RESID 70 (T): HA 4.510 4.510 4.090 0.420 RESID 70 (T): CA 62.228 62.228 63.891 -1.663 RESID 70 (T): CB 69.190 69.190 68.403 0.786 RESID 70 (T): H 8.393 8.393 8.398 -0.005 RESID 71 (V): N 124.536 124.536 120.251 4.285 RESID 71 (V): HA 3.983 3.983 4.458 -0.475 RESID 71 (V): CA 61.379 61.379 60.114 1.264 RESID 71 (V): CB 34.505 34.505 34.410 0.095 RESID 71 (V): H 8.716 8.716 8.436 0.280 RESID 72 (H): HA 4.253 4.253 4.261 -0.008 RESID 72 (H): CA 55.959 55.959 57.118 -1.159 RESID 72 (H): CB 27.537 27.537 28.583 -1.046 RESID 73 (G): N 101.723 101.723 103.767 -2.044 RESID 73 (G): CA 45.529 45.529 44.913 0.616 RESID 73 (G): H 8.407 8.407 8.126 0.281 RESID 74 (K): N 119.652 119.652 119.015 0.637 RESID 74 (K): HA 4.506 4.506 4.381 0.125 RESID 74 (K): CA 54.335 54.335 55.559 -1.224 RESID 74 (K): CB 35.167 35.167 36.159 -0.992 RESID 74 (K): H 7.594 7.594 7.843 -0.249 RESID 75 (A): N 126.103 126.103 127.432 -1.329 RESID 75 (A): HA 4.163 4.163 4.334 -0.171 RESID 75 (A): CA 52.616 52.616 53.287 -0.671 RESID 75 (A): CB 19.103 19.103 19.184 -0.081 RESID 75 (A): H 8.461 8.461 8.725 -0.264 RESID 76 (Q): N 122.907 122.907 120.637 2.270 RESID 76 (Q): HA 4.424 4.424 4.350 0.074 RESID 76 (Q): CA 54.344 54.344 54.069 0.275 RESID 76 (Q): CB 31.224 31.224 31.991 -0.766 RESID 76 (Q): H 8.755 8.755 8.396 0.359 RESID 77 (N): N 123.222 123.222 121.495 1.727 RESID 77 (N): HA 4.631 4.631 4.404 0.227 RESID 77 (N): CA 53.665 53.665 53.593 0.072 RESID 77 (N): CB 37.800 37.800 37.545 0.255 RESID 77 (N): H 8.604 8.604 8.688 -0.084 RESID 78 (L): N 120.379 120.379 124.904 -4.525 RESID 78 (L): HA 4.462 4.462 4.137 0.325 RESID 78 (L): CA 54.399 54.399 55.701 -1.302 RESID 78 (L): CB 40.109 40.109 41.169 -1.060 RESID 78 (L): H 8.385 8.385 7.837 0.548 RESID 79 (Q): N 119.736 119.736 122.972 -3.236 RESID 79 (Q): HA 4.351 4.351 4.545 -0.194 RESID 79 (Q): CA 54.189 54.189 54.449 -0.260 RESID 79 (Q): CB 30.978 30.978 30.291 0.687 RESID 79 (Q): H 9.012 9.012 7.984 1.028 RESID 80 (Y): N 121.366 121.366 121.537 -0.171 RESID 80 (Y): HA 4.407 4.407 4.501 -0.094 RESID 80 (Y): CA 57.706 57.706 59.741 -2.035 RESID 80 (Y): CB 39.071 39.071 38.852 0.219 RESID 80 (Y): H 8.108 8.108 8.598 -0.490 RESID 81 (A): N 130.881 130.881 131.649 -0.768 RESID 81 (A): HA 4.293 4.293 4.247 0.046 RESID 81 (A): CA 50.563 50.563 51.441 -0.878 RESID 81 (A): CB 20.178 20.178 18.623 1.555 RESID 81 (A): H 7.087 7.087 8.014 -0.927 RESID 82 (V): N 121.155 121.155 124.895 -3.740 RESID 82 (V): HA 3.621 3.621 4.041 -0.420 RESID 82 (V): CA 63.290 63.290 63.419 -0.128 RESID 82 (V): CB 31.566 31.566 33.016 -1.450 RESID 82 (V): H 8.741 8.741 8.168 0.573 RESID 83 (L): N 126.312 126.312 122.029 4.283 RESID 83 (L): HA 4.675 4.675 4.847 -0.172 RESID 83 (L): CA 53.754 53.754 54.059 -0.305 RESID 83 (L): CB 45.358 45.358 45.002 0.356 RESID 83 (L): H 8.186 8.186 7.894 0.292 RESID 84 (T): N 111.971 111.971 113.507 -1.536 RESID 84 (T): HA 4.271 4.271 4.114 0.157 RESID 84 (T): CA 61.429 61.429 64.359 -2.930 RESID 84 (T): CB 69.548 69.548 69.089 0.459 RESID 84 (T): H 8.562 8.562 8.692 -0.130 RESID 85 (D): N 120.660 120.660 118.893 1.767 RESID 85 (D): HA 4.423 4.423 4.765 -0.342 RESID 85 (D): CA 53.912 53.912 54.109 -0.197 RESID 85 (D): CB 41.526 41.526 42.453 -0.927 RESID 85 (D): H 8.230 8.230 8.233 -0.003 RESID 86 (S): N 111.879 111.879 116.534 -4.655 RESID 86 (S): HA 4.760 4.760 4.961 -0.201 RESID 86 (S): CA 55.841 55.841 56.990 -1.149 RESID 86 (S): CB 65.439 65.439 66.468 -1.029 RESID 86 (S): H 8.491 8.491 8.358 0.133 RESID 87 (P): HA 4.264 4.264 4.384 -0.120 RESID 87 (P): CA 63.136 63.136 64.027 -0.891 RESID 87 (P): CB 31.420 31.420 32.053 -0.633 RESID 88 (F): N 114.380 114.380 118.108 -3.728 RESID 88 (F): HA 4.850 4.850 4.657 0.193 RESID 88 (F): CA 55.237 55.237 56.762 -1.525 RESID 88 (F): CB 38.836 38.836 37.192 1.644 RESID 88 (F): H 7.530 7.530 8.179 -0.649 RESID 89 (Q): N 120.034 120.034 121.298 -1.264 RESID 89 (Q): HA 3.508 3.508 4.168 -0.660 RESID 89 (Q): CA 59.421 59.421 58.297 1.124 RESID 89 (Q): CB 29.214 29.214 29.099 0.115 RESID 89 (Q): H 7.159 7.159 8.049 -0.890 RESID 90 (D): N 113.912 113.912 118.832 -4.920 RESID 90 (D): HA 4.191 4.191 4.325 -0.134 RESID 90 (D): CA 56.751 56.751 57.404 -0.653 RESID 90 (D): CB 39.127 39.127 40.556 -1.429 RESID 90 (D): H 8.613 8.613 8.252 0.361 RESID 91 (K): N 117.511 117.511 118.492 -0.981 RESID 91 (K): HA 4.037 4.037 4.295 -0.258 RESID 91 (K): CA 58.560 58.560 57.919 0.641 RESID 91 (K): CB 34.402 34.402 32.244 2.158 RESID 91 (K): H 7.255 7.255 7.511 -0.256 RESID 92 (L): N 120.101 120.101 120.677 -0.576 RESID 92 (L): HA 4.192 4.192 4.175 0.017 RESID 92 (L): CA 57.164 57.164 57.468 -0.304 RESID 92 (L): CB 42.008 42.008 41.689 0.319 RESID 92 (L): H 8.073 8.073 7.622 0.451 RESID 93 (D): N 119.083 119.083 116.415 2.668 RESID 93 (D): HA 4.303 4.303 4.643 -0.340 RESID 93 (D): CA 56.796 56.796 55.625 1.171 RESID 93 (D): CB 40.124 40.124 41.414 -1.290 RESID 93 (D): H 8.623 8.623 7.731 0.892 RESID 94 (R): N 114.229 114.229 120.939 -6.710 RESID 94 (R): HA 4.255 4.255 4.071 0.184 RESID 94 (R): CA 56.670 56.670 58.536 -1.866 RESID 94 (R): CB 29.763 29.763 29.812 -0.049 RESID 94 (R): H 7.090 7.090 7.909 -0.819 RESID 95 (L): N 114.999 114.999 117.142 -2.143 RESID 95 (L): HA 3.867 3.867 4.063 -0.196 RESID 95 (L): CA 57.695 57.695 57.309 0.385 RESID 95 (L): CB 41.667 41.667 41.070 0.597 RESID 95 (L): H 7.586 7.586 7.610 -0.024 RESID 96 (A): N 114.369 114.369 117.240 -2.871 RESID 96 (A): HA 4.337 4.337 4.460 -0.123 RESID 96 (A): CA 51.941 51.941 51.246 0.695 RESID 96 (A): CB 19.587 19.587 19.288 0.299 RESID 96 (A): H 6.963 6.963 7.418 -0.455 RESID 97 (D): N 118.557 118.557 119.329 -0.772 RESID 97 (D): HA 4.720 4.720 4.895 -0.175 RESID 97 (D): CA 53.723 53.723 52.785 0.938 RESID 97 (D): CB 42.898 42.898 44.203 -1.305 RESID 97 (D): H 7.640 7.640 8.184 -0.544 RESID 98 (E): N 115.138 115.138 117.312 -2.174 RESID 98 (E): HA 4.932 4.932 4.875 0.057 RESID 98 (E): CA 54.499 54.499 55.791 -1.292 RESID 98 (E): CB 31.990 31.990 31.635 0.355 RESID 98 (E): H 8.202 8.202 8.383 -0.181 RESID 99 (I): N 117.154 117.154 116.782 0.372 RESID 99 (I): HA 4.581 4.581 4.497 0.084 RESID 99 (I): CA 58.233 58.233 58.967 -0.734 RESID 99 (I): CB 41.741 41.741 39.540 2.201 RESID 99 (I): H 9.169 9.169 7.717 1.452 RESID 100 (N): N 128.798 128.798 118.942 9.856 RESID 100 (N): HA 4.769 4.769 5.143 -0.374 RESID 100 (N): CA 52.778 52.778 51.243 1.535 RESID 100 (N): CB 37.750 37.750 38.977 -1.227 RESID 100 (N): H 9.529 9.529 8.823 0.706 RESID 101 (P): HA 3.880 3.880 4.753 -0.873 RESID 101 (P): CA 64.788 64.788 62.913 1.875 RESID 101 (P): CB 31.572 31.572 30.708 0.864 RESID 102 (G): N 113.286 113.286 114.261 -0.975 RESID 102 (G): CA 45.541 45.541 44.913 0.628 RESID 102 (G): H 9.296 9.296 8.130 1.166 RESID 103 (E): N 121.918 121.918 120.123 1.795 RESID 103 (E): HA 4.334 4.334 4.770 -0.436 RESID 103 (E): CA 56.048 56.048 54.529 1.519 RESID 103 (E): CB 32.046 32.046 32.177 -0.131 RESID 103 (E): H 7.990 7.990 8.003 -0.013 RESID 104 (T): N 117.994 117.994 118.324 -0.330 RESID 104 (T): HA 5.633 5.633 4.578 1.055 RESID 104 (T): CA 61.439 61.439 62.275 -0.836 RESID 104 (T): CB 70.799 70.799 68.221 2.578 RESID 104 (T): H 8.274 8.274 8.494 -0.220 RESID 105 (I): N 121.147 121.147 121.436 -0.289 RESID 105 (I): HA 4.661 4.661 4.628 0.033 RESID 105 (I): CA 57.957 57.957 58.771 -0.814 RESID 105 (I): CB 43.159 43.159 40.990 2.169 RESID 105 (I): H 9.287 9.287 8.119 1.168 RESID 106 (Q): N 120.172 120.172 117.704 2.468 RESID 106 (Q): HA 5.051 5.051 4.519 0.532 RESID 106 (Q): CA 54.356 54.356 54.628 -0.272 RESID 106 (Q): CB 29.428 29.428 31.399 -1.971 RESID 106 (Q): H 8.187 8.187 8.121 0.066 RESID 107 (G): N 107.295 107.295 104.976 2.319 RESID 107 (G): CA 43.450 43.450 45.043 -1.593 RESID 107 (G): H 7.603 7.603 8.185 -0.582 RESID 108 (A): N 118.777 118.777 119.916 -1.139 RESID 108 (A): HA 5.381 5.381 5.012 0.369 RESID 108 (A): CA 50.255 50.255 50.627 -0.372 RESID 108 (A): CB 23.229 23.229 22.042 1.187 RESID 108 (A): H 7.070 7.070 8.072 -1.002 RESID 109 (Y): N 119.503 119.503 118.673 0.830 RESID 109 (Y): HA 4.974 4.974 4.914 0.060 RESID 109 (Y): CA 53.835 53.835 55.126 -1.291 RESID 109 (Y): CB 43.864 43.864 41.238 2.626 RESID 109 (Y): H 8.826 8.826 8.501 0.325 RESID 110 (P): HA 4.698 4.698 4.852 -0.154 RESID 110 (P): CA 59.900 59.900 62.654 -2.754 RESID 110 (P): CB 32.590 32.590 31.553 1.037 RESID 111 (Y): N 121.125 121.125 123.917 -2.792 RESID 111 (Y): HA 4.635 4.635 4.782 -0.147 RESID 111 (Y): CA 56.766 56.766 56.852 -0.086 RESID 111 (Y): CB 41.651 41.651 40.615 1.036 RESID 111 (Y): H 8.549 8.549 8.159 0.390 RESID 112 (E): N 120.209 120.209 121.335 -1.126 RESID 112 (E): HA 4.053 4.053 4.298 -0.245 RESID 112 (E): CA 55.527 55.527 56.899 -1.372 RESID 112 (E): CB 30.690 30.690 29.780 0.910 RESID 112 (E): H 8.684 8.684 8.808 -0.124 RESID 113 (F): N 120.239 120.239 125.683 -5.444 RESID 113 (F): HA 4.184 4.184 4.535 -0.351 RESID 113 (F): CA 61.112 61.112 57.735 3.377 RESID 113 (F): CB 39.856 39.856 39.196 0.660 RESID 113 (F): H 7.304 7.304 8.406 -1.102 RESID 114 (I): N 118.751 118.751 119.822 -1.071 RESID 114 (I): HA 4.056 4.056 3.667 0.389 RESID 114 (I): CA 64.556 64.556 64.222 0.334 RESID 114 (I): CB 37.905 37.905 37.586 0.319 RESID 114 (I): H 8.087 8.087 8.011 0.076 RESID 115 (N): N 114.845 114.845 117.126 -2.281 RESID 115 (N): HA 4.717 4.717 4.733 -0.016 RESID 115 (N): CA 52.000 52.000 52.867 -0.868 RESID 115 (N): CB 40.457 40.457 37.754 2.703 RESID 115 (N): H 8.469 8.469 8.092 0.377 RESID 116 (E): N 125.239 125.239 120.326 4.913 RESID 116 (E): HA 2.482 2.482 3.212 -0.730 RESID 116 (E): CA 57.294 57.294 58.724 -1.431 RESID 116 (E): CB 29.030 29.030 29.058 -0.028 RESID 116 (E): H 9.265 9.265 7.802 1.463 RESID 117 (N): N 115.333 115.333 115.581 -0.248 RESID 117 (N): HA 4.607 4.607 4.469 0.138 RESID 117 (N): CA 53.084 53.084 54.072 -0.988 RESID 117 (N): CB 39.189 39.189 38.510 0.679 RESID 117 (N): H 8.177 8.177 8.438 -0.261 RESID 118 (K): N 118.115 118.115 120.521 -2.406 RESID 118 (K): HA 4.720 4.720 4.555 0.165 RESID 118 (K): CA 52.858 52.858 53.304 -0.446 RESID 118 (K): CB 34.130 34.130 32.239 1.891 RESID 118 (K): H 7.131 7.131 7.645 -0.514 RESID 119 (P): HA 4.374 4.374 4.256 0.118 RESID 119 (P): CA 62.414 62.414 62.341 0.073 RESID 119 (P): CB 33.189 33.189 32.259 0.930 RESID 120 (V): N 121.881 121.881 122.735 -0.854 RESID 120 (V): HA 4.128 4.128 3.800 0.328 RESID 120 (V): CA 61.730 61.730 60.760 0.970 RESID 120 (V): CB 33.590 33.590 31.150 2.440 RESID 120 (V): H 8.969 8.969 7.984 0.985 RESID 121 (H): N 124.718 124.718 127.847 -3.129 RESID 121 (H): HA 4.813 4.813 4.450 0.363 RESID 121 (H): CA 55.260 55.260 54.354 0.906 RESID 121 (H): CB 30.080 30.080 27.683 2.397 RESID 121 (H): H 8.936 8.936 8.305 0.631 RESID 122 (F): N 124.491 124.491 126.135 -1.644 RESID 122 (F): HA 4.387 4.387 4.125 0.262 RESID 122 (F): CA 56.676 56.676 58.861 -2.185 RESID 122 (F): CB 41.204 41.204 37.985 3.219 RESID 122 (F): H 8.926 8.926 8.098 0.828 RESID 123 (K): N 120.406 120.406 122.177 -1.771 RESID 123 (K): HA 4.491 4.491 4.374 0.117 RESID 123 (K): CA 54.386 54.386 55.575 -1.189 RESID 123 (K): CB 35.798 35.798 34.810 0.988 RESID 123 (K): H 8.355 8.355 7.580 0.775 RESID 124 (F): N 120.066 120.066 119.891 0.175 RESID 124 (F): HA 5.526 5.526 4.854 0.672 RESID 124 (F): CA 56.522 56.522 57.701 -1.179 RESID 124 (F): CB 41.736 41.736 41.059 0.677 RESID 124 (F): H 8.202 8.202 8.131 0.071 RESID 125 (R): N 120.944 120.944 121.704 -0.760 RESID 125 (R): HA 4.653 4.653 4.767 -0.114 RESID 125 (R): CA 55.400 55.400 55.312 0.088 RESID 125 (R): CB 33.254 33.254 33.365 -0.111 RESID 125 (R): H 8.873 8.873 8.220 0.653 RESID 126 (D): N 110.695 110.695 123.950 -13.255 RESID 126 (D): HA 4.677 4.677 5.149 -0.472 RESID 126 (D): H 8.204 8.204 8.841 -0.637 RESID 127 (R): HA 4.349 4.349 4.593 -0.244 RESID 127 (R): CA 54.368 54.368 55.664 -1.296 RESID 127 (R): CB 31.812 31.812 31.372 0.440 RESID 130 (S): N 111.054 111.054 116.902 -5.848 RESID 130 (S): HA 4.112 4.112 4.651 -0.539 RESID 130 (S): CA 58.364 58.364 58.675 -0.311 RESID 130 (S): CB 63.493 63.493 64.107 -0.614 RESID 130 (S): H 7.687 7.687 8.162 -0.475 RESID 131 (L): HA 4.352 4.352 3.893 0.459 RESID 131 (L): CA 54.468 54.468 56.433 -1.965 RESID 131 (L): CB 41.982 41.982 40.657 1.325 RESID 132 (D): N 119.611 119.611 119.867 -0.256 RESID 132 (D): HA 4.545 4.545 4.665 -0.120 RESID 132 (D): CA 54.078 54.078 54.057 0.021 RESID 132 (D): CB 42.334 42.334 41.601 0.733 RESID 132 (D): H 8.098 8.098 8.205 -0.107 RESID 133 (E): HA 4.373 4.373 4.268 0.105 RESID 133 (E): CA 54.400 54.400 55.410 -1.010 RESID 133 (E): CB 29.351 29.351 29.113 0.238 RESID 134 (P): HA 4.324 4.324 4.449 -0.125 RESID 134 (P): CA 63.209 63.209 62.328 0.881 RESID 134 (P): CB 32.108 32.108 32.391 -0.283 RESID 135 (I): N 118.841 118.841 119.263 -0.422 RESID 135 (I): HA 3.940 3.940 3.900 0.040 RESID 135 (I): CA 61.885 61.885 62.120 -0.235 RESID 135 (I): CB 39.231 39.231 38.366 0.865 RESID 135 (I): H 8.616 8.616 8.316 0.300 RESID 136 (A): N 116.964 116.964 120.952 -3.988 RESID 136 (A): HA 4.489 4.489 4.658 -0.169 RESID 136 (A): CA 51.399 51.399 51.172 0.227 RESID 136 (A): CB 23.733 23.733 21.556 2.177 RESID 136 (A): H 7.498 7.498 7.256 0.242 RESID 137 (S): N 111.352 111.352 114.669 -3.317 RESID 137 (S): HA 5.311 5.311 5.008 0.303 RESID 137 (S): CA 57.052 57.052 58.045 -0.993 RESID 137 (S): CB 66.300 66.300 65.432 0.868 RESID 137 (S): H 8.301 8.301 8.527 -0.226 RESID 138 (E): N 120.270 120.270 122.196 -1.926 RESID 138 (E): HA 4.471 4.471 4.532 -0.061 RESID 138 (E): CA 56.529 56.529 56.530 -0.001 RESID 138 (E): CB 34.325 34.325 33.310 1.014 RESID 138 (E): H 9.008 9.008 8.818 0.190 RESID 139 (E): N 124.822 124.822 123.506 1.316 RESID 139 (E): HA 5.147 5.147 4.206 0.941 RESID 139 (E): CA 54.777 54.777 56.635 -1.858 RESID 139 (E): CB 30.980 30.980 30.384 0.596 RESID 139 (E): H 8.647 8.647 8.444 0.203 RESID 140 (I): N 124.822 124.822 123.100 1.722 RESID 140 (I): HA 4.233 4.233 4.459 -0.226 RESID 140 (I): CA 61.156 61.156 60.691 0.465 RESID 140 (I): CB 41.994 41.994 42.696 -0.702 RESID 140 (I): H 9.209 9.209 7.780 1.429 RESID 141 (T): N 124.142 124.142 123.112 1.030 RESID 141 (T): HA 4.241 4.241 4.535 -0.294 RESID 141 (T): CA 62.843 62.843 61.803 1.040 RESID 141 (T): CB 68.621 68.621 68.811 -0.190 RESID 141 (T): H 8.659 8.659 8.477 0.182 RESID 142 (I): N 129.932 129.932 127.559 2.373 RESID 142 (I): HA 3.894 3.894 4.476 -0.582 RESID 142 (I): CA 61.555 61.555 61.071 0.484 RESID 142 (I): CB 37.917 37.917 38.715 -0.798 RESID 142 (I): H 8.761 8.761 8.613 0.148 N HA C CA CB H RESID 3 (E): -2.876 -0.282 ----- 0.567 -0.960 -0.053 RESID 4 (V): -1.710 -0.240 ----- -0.018 0.460 -0.162 RESID 5 (L): 1.762 -0.062 ----- -0.147 1.140 -0.227 RESID 6 (A): -4.294 0.377 ----- -1.593 1.318 -0.504 RESID 7 (T): -1.048 -0.126 ----- -1.232 0.724 -0.111 RESID 8 (S): 0.388 0.387 ----- -2.031 1.260 -0.131 RESID 9 (I): 1.511 -0.224 ----- 0.367 0.075 0.190 RESID 10 (G): 1.838 ----- ----- 1.029 ----- -0.122 RESID 11 (T): -2.119 -0.228 ----- -2.051 0.952 0.554 RESID 12 (Y): -3.133 0.252 ----- 0.066 3.393 -0.378 RESID 13 (E): 4.197 -0.613 ----- -0.579 -0.024 -0.068 RESID 14 (N): 5.238 -0.331 ----- 0.003 -0.123 0.280 RESID 15 (R): -3.283 -0.201 ----- -0.241 -0.638 -0.028 RESID 16 (T): -2.609 0.507 ----- -0.234 -0.709 -0.872 RESID 17 (L): 4.921 0.083 ----- 0.641 3.732 1.225 RESID 18 (L): 4.143 0.227 ----- 0.450 -1.428 0.835 RESID 19 (V): -0.539 -0.028 ----- -0.830 -1.453 0.484 RESID 20 (P): ----- -0.551 ----- 1.976 1.326 ----- RESID 21 (D): ----- -0.463 ----- -0.028 -1.518 ----- RESID 22 (G): -0.290 ----- ----- 1.532 ----- -0.353 RESID 23 (R): -5.317 0.780 ----- -2.854 2.321 0.022 RESID 24 (L): 2.115 0.576 ----- -0.734 1.411 1.527 RESID 25 (A): 7.914 0.931 ----- -1.454 0.253 1.293 RESID 26 (L): -4.065 0.168 ----- 0.603 0.965 0.502 RESID 27 (T): 0.909 -0.112 ----- -0.172 -1.027 0.640 RESID 28 (A): -3.776 -0.101 ----- 0.344 2.701 0.198 RESID 29 (L): -5.907 1.380 ----- -1.464 1.769 0.021 RESID 30 (H): -3.613 0.380 ----- -0.067 1.397 0.349 RESID 31 (K): 3.715 0.551 ----- 1.941 0.228 0.906 RESID 32 (G): 0.431 ----- ----- 2.397 ----- 0.792 RESID 33 (K): -1.107 0.495 ----- -0.205 1.756 -0.615 RESID 34 (D): 2.282 -0.107 ----- 0.022 -1.244 1.029 RESID 35 (Y): -1.271 0.247 ----- -1.144 -0.084 1.214 RESID 36 (Q): 0.539 -0.208 ----- -0.815 1.491 0.314 RESID 37 (G): -0.669 ----- ----- -0.498 ----- -0.067 RESID 38 (K): 4.344 -0.103 ----- -2.379 0.546 0.575 RESID 39 (P): ----- 0.186 ----- 0.298 2.365 ----- RESID 40 (M): -2.831 0.355 ----- -1.821 -6.378 0.823 RESID 41 (F): -11.114 0.921 ----- -0.379 -0.411 0.640 RESID 42 (Y): -6.754 0.420 ----- 0.815 0.710 1.517 RESID 43 (V): -4.256 0.465 ----- 1.705 0.696 0.352 RESID 44 (L): -2.046 0.431 ----- 0.152 1.388 0.807 RESID 45 (F): -5.581 0.560 ----- 0.745 0.890 -0.600 RESID 46 (E): -3.033 0.519 ----- 0.587 2.105 0.478 RESID 47 (L): 0.462 1.049 ----- -1.498 5.710 0.870 RESID 48 (T): -2.888 1.204 ----- -1.117 1.631 0.495 RESID 49 (N): -4.033 0.253 ----- -1.910 0.797 -1.485 RESID 50 (T): -3.873 0.526 ----- -2.604 -2.071 0.053 RESID 51 (T): -4.803 0.536 ----- -0.475 1.642 0.067 RESID 52 (E): -4.069 -0.161 ----- 0.037 -0.762 -0.105 RESID 53 (K): -1.283 0.168 ----- -1.413 2.009 0.179 RESID 54 (T): 1.687 -0.494 ----- 3.393 ----- 0.129 RESID 55 (Q): 1.051 0.626 ----- -2.686 2.667 -0.073 RESID 56 (N): 3.569 -0.083 ----- -0.881 1.829 0.482 RESID 57 (I): 7.589 -0.999 ----- 3.933 -1.554 0.592 RESID 58 (Q): -2.718 -0.281 ----- 1.201 -0.542 -0.264 RESID 59 (L): -3.317 -0.098 ----- 0.167 -0.214 0.172 RESID 60 (M): 3.618 -0.726 ----- 2.814 -0.285 -0.119 RESID 61 (I): -5.805 -0.414 ----- -0.761 -0.887 0.170 RESID 62 (Q): -3.403 -0.086 ----- -0.675 -0.052 -0.554 RESID 63 (S): -0.419 -0.276 ----- 1.602 -0.233 -0.242 RESID 64 (F): -2.098 -1.189 ----- 4.474 0.788 -0.205 RESID 65 (M): 4.309 0.186 ----- -0.349 1.988 0.330 RESID 66 (E): 4.730 -0.276 ----- -0.598 -0.858 0.690 RESID 67 (V): 2.238 0.342 ----- -0.272 0.422 -0.287 RESID 68 (S): -1.662 0.469 ----- -0.764 2.035 0.478 RESID 69 (Q): -4.899 0.763 ----- -0.001 7.287 0.346 RESID 70 (T): -3.726 0.420 ----- -1.663 0.786 -0.005 RESID 71 (V): 4.285 -0.475 ----- 1.264 0.095 0.280 RESID 72 (H): ----- -0.008 ----- -1.159 -1.046 ----- RESID 73 (G): -2.044 ----- ----- 0.616 ----- 0.281 RESID 74 (K): 0.637 0.125 ----- -1.224 -0.992 -0.249 RESID 75 (A): -1.329 -0.171 ----- -0.671 -0.081 -0.264 RESID 76 (Q): 2.270 0.074 ----- 0.275 -0.766 0.359 RESID 77 (N): 1.727 0.227 ----- 0.072 0.255 -0.084 RESID 78 (L): -4.525 0.325 ----- -1.302 -1.060 0.548 RESID 79 (Q): -3.236 -0.194 ----- -0.260 0.687 1.028 RESID 80 (Y): -0.171 -0.094 ----- -2.035 0.219 -0.490 RESID 81 (A): -0.768 0.046 ----- -0.878 1.555 -0.927 RESID 82 (V): -3.740 -0.420 ----- -0.128 -1.450 0.573 RESID 83 (L): 4.283 -0.172 ----- -0.305 0.356 0.292 RESID 84 (T): -1.536 0.157 ----- -2.930 0.459 -0.130 RESID 85 (D): 1.767 -0.342 ----- -0.197 -0.927 -0.003 RESID 86 (S): -4.655 -0.201 ----- -1.149 -1.029 0.133 RESID 87 (P): ----- -0.120 ----- -0.891 -0.633 ----- RESID 88 (F): -3.728 0.193 ----- -1.525 1.644 -0.649 RESID 89 (Q): -1.264 -0.660 ----- 1.124 0.115 -0.890 RESID 90 (D): -4.920 -0.134 ----- -0.653 -1.429 0.361 RESID 91 (K): -0.981 -0.258 ----- 0.641 2.158 -0.256 RESID 92 (L): -0.576 0.017 ----- -0.304 0.319 0.451 RESID 93 (D): 2.668 -0.340 ----- 1.171 -1.290 0.892 RESID 94 (R): -6.710 0.184 ----- -1.866 -0.049 -0.819 RESID 95 (L): -2.143 -0.196 ----- 0.385 0.597 -0.024 RESID 96 (A): -2.871 -0.123 ----- 0.695 0.299 -0.455 RESID 97 (D): -0.772 -0.175 ----- 0.938 -1.305 -0.544 RESID 98 (E): -2.174 0.057 ----- -1.292 0.355 -0.181 RESID 99 (I): 0.372 0.084 ----- -0.734 2.201 1.452 RESID 100 (N): 9.856 -0.374 ----- 1.535 -1.227 0.706 RESID 101 (P): ----- -0.873 ----- 1.875 0.864 ----- RESID 102 (G): -0.975 ----- ----- 0.628 ----- 1.166 RESID 103 (E): 1.795 -0.436 ----- 1.519 -0.131 -0.013 RESID 104 (T): -0.330 1.055 ----- -0.836 2.578 -0.220 RESID 105 (I): -0.289 0.033 ----- -0.814 2.169 1.168 RESID 106 (Q): 2.468 0.532 ----- -0.272 -1.971 0.066 RESID 107 (G): 2.319 ----- ----- -1.593 ----- -0.582 RESID 108 (A): -1.139 0.369 ----- -0.372 1.187 -1.002 RESID 109 (Y): 0.830 0.060 ----- -1.291 2.626 0.325 RESID 110 (P): ----- -0.154 ----- -2.754 1.037 ----- RESID 111 (Y): -2.792 -0.147 ----- -0.086 1.036 0.390 RESID 112 (E): -1.126 -0.245 ----- -1.372 0.910 -0.124 RESID 113 (F): -5.444 -0.351 ----- 3.377 0.660 -1.102 RESID 114 (I): -1.071 0.389 ----- 0.334 0.319 0.076 RESID 115 (N): -2.281 -0.016 ----- -0.868 2.703 0.377 RESID 116 (E): 4.913 -0.730 ----- -1.431 -0.028 1.463 RESID 117 (N): -0.248 0.138 ----- -0.988 0.679 -0.261 RESID 118 (K): -2.406 0.165 ----- -0.446 1.891 -0.514 RESID 119 (P): ----- 0.118 ----- 0.073 0.930 ----- RESID 120 (V): -0.854 0.328 ----- 0.970 2.440 0.985 RESID 121 (H): -3.129 0.363 ----- 0.906 2.397 0.631 RESID 122 (F): -1.644 0.262 ----- -2.185 3.219 0.828 RESID 123 (K): -1.771 0.117 ----- -1.189 0.988 0.775 RESID 124 (F): 0.175 0.672 ----- -1.179 0.677 0.071 RESID 125 (R): -0.760 -0.114 ----- 0.088 -0.111 0.653 RESID 126 (D): -13.255 -0.472 ----- ----- ----- -0.637 RESID 127 (R): ----- -0.244 ----- -1.296 0.440 ----- RESID 130 (S): -5.848 -0.539 ----- -0.311 -0.614 -0.475 RESID 131 (L): ----- 0.459 ----- -1.965 1.325 ----- RESID 132 (D): -0.256 -0.120 ----- 0.021 0.733 -0.107 RESID 133 (E): ----- 0.105 ----- -1.010 0.238 ----- RESID 134 (P): ----- -0.125 ----- 0.881 -0.283 ----- RESID 135 (I): -0.422 0.040 ----- -0.235 0.865 0.300 RESID 136 (A): -3.988 -0.169 ----- 0.227 2.177 0.242 RESID 137 (S): -3.317 0.303 ----- -0.993 0.868 -0.226 RESID 138 (E): -1.926 -0.061 ----- -0.001 1.014 0.190 RESID 139 (E): 1.316 0.941 ----- -1.858 0.596 0.203 RESID 140 (I): 1.722 -0.226 ----- 0.465 -0.702 1.429 RESID 141 (T): 1.030 -0.294 ----- 1.040 -0.190 0.182 RESID 142 (I): 2.373 -0.582 ----- 0.484 -0.798 0.148 DATA CS_STAT_INFO N RMS: 3.599 ppm Count: 126 Average Difference: 0.900 +/- 3.499 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 132 Average Difference: -0.044 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 138 Average Difference: 0.214 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.657 ppm Count: 130 Average Difference: -0.570 +/- 1.562 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 126 Average Difference: -0.181 +/- 0.592 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.690 -0.195 RESID 2 (D): CA 54.610 54.610 54.056 0.554 RESID 2 (D): CB 41.142 41.142 41.564 -0.422 RESID 3 (E): N 120.353 120.353 119.158 1.195 RESID 3 (E): HA 4.120 4.120 4.043 0.077 RESID 3 (E): CA 56.797 56.797 56.993 -0.196 RESID 3 (E): CB 30.364 30.364 28.898 1.466 RESID 3 (E): H 8.438 8.438 8.175 0.263 RESID 4 (V): N 120.733 120.733 118.246 2.487 RESID 4 (V): HA 3.930 3.930 4.223 -0.293 RESID 4 (V): CA 62.266 62.266 60.888 1.378 RESID 4 (V): CB 32.737 32.737 33.938 -1.201 RESID 4 (V): H 8.157 8.157 7.589 0.568 RESID 5 (L): N 125.359 125.359 125.409 -0.050 RESID 5 (L): HA 4.253 4.253 4.406 -0.153 RESID 5 (L): CA 54.692 54.692 54.861 -0.169 RESID 5 (L): CB 42.510 42.510 41.528 0.982 RESID 5 (L): H 8.214 8.214 8.632 -0.418 RESID 6 (A): N 124.193 124.193 124.582 -0.389 RESID 6 (A): HA 4.239 4.239 3.927 0.312 RESID 6 (A): CA 52.477 52.477 52.739 -0.262 RESID 6 (A): CB 19.385 19.385 17.413 1.972 RESID 6 (A): H 8.256 8.256 8.954 -0.698 RESID 7 (T): N 111.422 111.422 110.758 0.664 RESID 7 (T): HA 4.218 4.218 3.830 0.388 RESID 7 (T): CA 61.477 61.477 62.937 -1.460 RESID 7 (T): CB 69.698 69.698 67.256 2.442 RESID 7 (T): H 7.925 7.925 8.067 -0.142 RESID 8 (S): N 116.615 116.615 112.887 3.728 RESID 8 (S): HA 4.415 4.415 3.998 0.417 RESID 8 (S): CA 58.044 58.044 59.538 -1.494 RESID 8 (S): CB 63.794 63.794 62.720 1.074 RESID 8 (S): H 8.149 8.149 8.056 0.093 RESID 9 (I): N 120.442 120.442 118.662 1.780 RESID 9 (I): HA 4.077 4.077 4.231 -0.154 RESID 9 (I): CA 61.296 61.296 61.200 0.096 RESID 9 (I): CB 39.032 39.032 38.767 0.265 RESID 9 (I): H 8.089 8.089 7.788 0.301 RESID 10 (G): N 108.657 108.657 105.916 2.741 RESID 10 (G): CA 45.422 45.422 44.011 1.411 RESID 10 (G): H 8.076 8.076 7.710 0.366 RESID 11 (T): N 110.380 110.380 110.573 -0.193 RESID 11 (T): HA 4.481 4.481 4.335 0.146 RESID 11 (T): CA 60.114 60.114 61.239 -1.125 RESID 11 (T): CB 72.694 72.694 71.422 1.272 RESID 11 (T): H 8.485 8.485 7.899 0.586 RESID 12 (Y): N 121.121 121.121 123.503 -2.382 RESID 12 (Y): HA 5.113 5.113 5.128 -0.015 RESID 12 (Y): CA 56.585 56.585 55.691 0.894 RESID 12 (Y): CB 41.380 41.380 38.228 3.151 RESID 12 (Y): H 8.371 8.371 8.574 -0.203 RESID 13 (E): N 123.546 123.546 122.547 0.999 RESID 13 (E): HA 3.980 3.980 4.408 -0.428 RESID 13 (E): CA 54.655 54.655 55.582 -0.927 RESID 13 (E): CB 32.322 32.322 31.739 0.583 RESID 13 (E): H 7.606 7.606 8.430 -0.824 RESID 14 (N): N 122.345 122.345 116.989 5.356 RESID 14 (N): HA 4.042 4.042 4.477 -0.435 RESID 14 (N): CA 54.164 54.164 53.665 0.499 RESID 14 (N): CB 37.106 37.106 37.208 -0.102 RESID 14 (N): H 9.101 9.101 8.808 0.293 RESID 15 (R): N 109.965 109.965 116.052 -6.087 RESID 15 (R): HA 3.663 3.663 3.892 -0.229 RESID 15 (R): CA 56.613 56.613 57.398 -0.785 RESID 15 (R): CB 27.468 27.468 28.777 -1.309 RESID 15 (R): H 8.341 8.341 8.566 -0.225 RESID 16 (T): N 111.186 111.186 112.062 -0.876 RESID 16 (T): HA 4.854 4.854 4.488 0.366 RESID 16 (T): CA 61.606 61.606 61.607 -0.001 RESID 16 (T): CB 70.614 70.614 72.374 -1.760 RESID 16 (T): H 6.798 6.798 7.369 -0.571 RESID 17 (L): N 130.576 130.576 125.360 5.216 RESID 17 (L): HA 4.786 4.786 5.158 -0.372 RESID 17 (L): CA 53.360 53.360 53.798 -0.438 RESID 17 (L): CB 45.303 45.303 45.703 -0.400 RESID 17 (L): H 9.474 9.474 8.024 1.450 RESID 18 (L): N 128.353 128.353 124.297 4.056 RESID 18 (L): HA 4.814 4.814 4.749 0.065 RESID 18 (L): CA 54.527 54.527 54.100 0.427 RESID 18 (L): CB 44.038 44.038 46.358 -2.321 RESID 18 (L): H 8.818 8.818 8.712 0.106 RESID 19 (V): N 117.630 117.630 121.437 -3.807 RESID 19 (V): HA 4.723 4.723 4.769 -0.046 RESID 19 (V): CA 58.097 58.097 58.985 -0.888 RESID 19 (V): CB 33.060 33.060 32.456 0.604 RESID 19 (V): H 8.453 8.453 7.971 0.482 RESID 20 (P): HA 4.052 4.052 4.409 -0.357 RESID 20 (P): CA 66.244 66.244 65.003 1.241 RESID 20 (P): CB 31.738 31.738 32.432 -0.694 RESID 21 (D): HA 4.315 4.315 4.777 -0.462 RESID 21 (D): CA 54.850 54.850 55.421 -0.571 RESID 21 (D): CB 42.022 42.022 41.847 0.175 RESID 22 (G): N 106.832 106.832 104.399 2.433 RESID 22 (G): CA 47.252 47.252 44.679 2.573 RESID 22 (G): H 7.496 7.496 7.596 -0.100 RESID 23 (R): N 115.061 115.061 119.529 -4.468 RESID 23 (R): HA 5.346 5.346 4.482 0.864 RESID 23 (R): CA 52.996 52.996 56.242 -3.246 RESID 23 (R): CB 34.254 34.254 32.581 1.673 RESID 23 (R): H 7.883 7.883 7.975 -0.092 RESID 24 (L): N 127.899 127.899 124.954 2.945 RESID 24 (L): HA 5.380 5.380 4.818 0.562 RESID 24 (L): CA 53.067 53.067 53.708 -0.641 RESID 24 (L): CB 45.975 45.975 44.921 1.054 RESID 24 (L): H 9.178 9.178 7.538 1.639 RESID 25 (A): N 128.627 128.627 120.866 7.761 RESID 25 (A): HA 5.253 5.253 4.432 0.821 RESID 25 (A): CA 49.903 49.903 51.529 -1.626 RESID 25 (A): CB 21.479 21.479 21.227 0.252 RESID 25 (A): H 9.285 9.285 8.250 1.035 RESID 26 (L): N 122.462 122.462 125.335 -2.873 RESID 26 (L): HA 4.721 4.721 4.404 0.317 RESID 26 (L): CA 54.460 54.460 55.038 -0.578 RESID 26 (L): CB 40.440 40.440 39.590 0.850 RESID 26 (L): H 8.780 8.780 8.740 0.040 RESID 27 (T): N 118.381 118.381 119.226 -0.845 RESID 27 (T): HA 4.003 4.003 4.313 -0.310 RESID 27 (T): CA 63.523 63.523 62.689 0.834 RESID 27 (T): CB 68.499 68.499 69.804 -1.305 RESID 27 (T): H 8.890 8.890 8.861 0.029 RESID 28 (A): N 119.157 119.157 123.779 -4.622 RESID 28 (A): HA 4.245 4.245 4.306 -0.061 RESID 28 (A): CA 52.520 52.520 52.235 0.285 RESID 28 (A): CB 22.603 22.603 20.082 2.521 RESID 28 (A): H 7.552 7.552 7.353 0.199 RESID 29 (L): N 118.420 118.420 124.467 -6.047 RESID 29 (L): HA 5.486 5.486 4.097 1.389 RESID 29 (L): CA 53.939 53.939 55.393 -1.454 RESID 29 (L): CB 44.287 44.287 42.527 1.760 RESID 29 (L): H 8.008 8.008 8.015 -0.007 RESID 30 (H): N 117.771 117.771 121.998 -4.227 RESID 30 (H): HA 5.233 5.233 4.906 0.327 RESID 30 (H): CA 54.100 54.100 54.764 -0.664 RESID 30 (H): CB 34.595 34.595 33.386 1.209 RESID 30 (H): H 8.579 8.579 8.188 0.391 RESID 31 (K): N 125.291 125.291 121.701 3.590 RESID 31 (K): HA 4.822 4.822 4.244 0.578 RESID 31 (K): CA 57.744 57.744 55.813 1.931 RESID 31 (K): CB 34.158 34.158 33.882 0.276 RESID 31 (K): H 9.542 9.542 8.736 0.806 RESID 32 (G): N 110.657 110.657 106.910 3.747 RESID 32 (G): CA 46.179 46.179 45.008 1.171 RESID 32 (G): H 8.734 8.734 7.805 0.929 RESID 33 (K): N 119.230 119.230 120.730 -1.500 RESID 33 (K): HA 5.120 5.120 4.540 0.580 RESID 33 (K): CA 54.426 54.426 55.338 -0.912 RESID 33 (K): CB 37.121 37.121 35.253 1.868 RESID 33 (K): H 7.886 7.886 8.418 -0.532 RESID 34 (D): N 121.332 121.332 120.553 0.779 RESID 34 (D): HA 4.546 4.546 4.610 -0.064 RESID 34 (D): CA 52.177 52.177 52.442 -0.265 RESID 34 (D): CB 40.827 40.827 42.397 -1.570 RESID 34 (D): H 9.153 9.153 8.317 0.836 RESID 35 (Y): N 115.225 115.225 117.843 -2.618 RESID 35 (Y): HA 4.448 4.448 4.334 0.114 RESID 35 (Y): CA 59.552 59.552 59.616 -0.064 RESID 35 (Y): CB 37.710 37.710 37.971 -0.261 RESID 35 (Y): H 8.833 8.833 7.437 1.396 RESID 36 (Q): N 119.307 119.307 118.174 1.133 RESID 36 (Q): HA 4.226 4.226 4.513 -0.287 RESID 36 (Q): CA 54.111 54.111 54.915 -0.804 RESID 36 (Q): CB 29.617 29.617 28.612 1.005 RESID 36 (Q): H 7.969 7.969 7.461 0.508 RESID 37 (G): N 107.990 107.990 109.387 -1.397 RESID 37 (G): CA 45.817 45.817 46.345 -0.528 RESID 37 (G): H 8.183 8.183 8.308 -0.125 RESID 38 (K): N 122.006 122.006 118.211 3.795 RESID 38 (K): HA 4.465 4.465 4.413 0.052 RESID 38 (K): CA 54.404 54.404 56.493 -2.089 RESID 38 (K): CB 34.126 34.126 32.902 1.224 RESID 38 (K): H 8.644 8.644 7.773 0.871 RESID 39 (P): HA 4.705 4.705 4.577 0.128 RESID 39 (P): CA 63.889 63.889 63.605 0.284 RESID 39 (P): CB 32.917 32.917 30.156 2.761 RESID 40 (M): N 119.492 119.492 120.811 -1.319 RESID 40 (M): HA 4.768 4.768 4.507 0.261 RESID 40 (M): CA 53.101 53.101 54.714 -1.613 RESID 40 (M): CB 30.509 30.509 37.769 -7.260 RESID 40 (M): H 8.782 8.782 8.473 0.309 RESID 41 (F): N 111.715 111.715 122.341 -10.626 RESID 41 (F): HA 5.179 5.179 4.266 0.913 RESID 41 (F): CA 56.816 56.816 57.168 -0.352 RESID 41 (F): CB 41.614 41.614 41.326 0.288 RESID 41 (F): H 8.972 8.972 8.300 0.672 RESID 42 (Y): N 116.245 116.245 125.513 -9.268 RESID 42 (Y): HA 4.863 4.863 4.266 0.597 RESID 42 (Y): CA 56.522 56.522 56.589 -0.067 RESID 42 (Y): CB 41.597 41.597 40.291 1.306 RESID 42 (Y): H 9.607 9.607 8.762 0.845 RESID 43 (V): N 120.036 120.036 123.499 -3.463 RESID 43 (V): HA 4.697 4.697 4.035 0.662 RESID 43 (V): CA 61.821 61.821 61.184 0.637 RESID 43 (V): CB 33.676 33.676 31.912 1.764 RESID 43 (V): H 8.946 8.946 8.286 0.660 RESID 44 (L): N 128.688 128.688 128.961 -0.273 RESID 44 (L): HA 4.807 4.807 4.156 0.651 RESID 44 (L): CA 54.638 54.638 54.555 0.083 RESID 44 (L): CB 40.502 40.502 39.680 0.822 RESID 44 (L): H 8.904 8.904 8.129 0.775 RESID 45 (F): N 115.417 115.417 120.792 -5.375 RESID 45 (F): HA 5.997 5.997 5.478 0.519 RESID 45 (F): CA 55.167 55.167 54.468 0.699 RESID 45 (F): CB 43.712 43.712 42.395 1.317 RESID 45 (F): H 7.680 7.680 7.435 0.245 RESID 46 (E): N 119.543 119.543 121.790 -2.247 RESID 46 (E): HA 5.140 5.140 4.730 0.410 RESID 46 (E): CA 54.955 54.955 54.603 0.352 RESID 46 (E): CB 33.072 33.072 31.089 1.983 RESID 46 (E): H 9.210 9.210 8.759 0.451 RESID 47 (L): N 127.871 127.871 127.309 0.562 RESID 47 (L): HA 5.695 5.695 4.677 1.018 RESID 47 (L): CA 53.073 53.073 54.673 -1.600 RESID 47 (L): CB 47.358 47.358 41.832 5.526 RESID 47 (L): H 9.138 9.138 8.251 0.887 RESID 48 (T): N 121.524 121.524 123.875 -2.351 RESID 48 (T): HA 5.631 5.631 4.602 1.029 RESID 48 (T): CA 61.022 61.022 62.003 -0.981 RESID 48 (T): CB 71.321 71.321 70.445 0.876 RESID 48 (T): H 9.346 9.346 8.188 1.158 RESID 49 (N): N 121.340 121.340 125.988 -4.648 RESID 49 (N): HA 4.899 4.899 4.808 0.091 RESID 49 (N): CA 51.532 51.532 51.629 -0.097 RESID 49 (N): CB 39.518 39.518 37.413 2.105 RESID 49 (N): H 7.464 7.464 8.994 -1.530 RESID 50 (T): N 117.728 117.728 117.756 -0.028 RESID 50 (T): HA 4.829 4.829 4.122 0.707 RESID 50 (T): CA 60.820 60.820 64.380 -3.560 RESID 50 (T): CB 67.094 67.094 69.050 -1.956 RESID 50 (T): H 8.412 8.412 8.055 0.357 RESID 51 (T): N 111.759 111.759 114.927 -3.168 RESID 51 (T): HA 4.811 4.811 4.224 0.587 RESID 51 (T): CA 61.545 61.545 62.248 -0.703 RESID 51 (T): CB 71.102 71.102 70.132 0.970 RESID 51 (T): H 7.893 7.893 7.488 0.405 RESID 52 (E): N 113.104 113.104 118.528 -5.424 RESID 52 (E): HA 4.293 4.293 4.474 -0.181 RESID 52 (E): CA 55.785 55.785 55.557 0.228 RESID 52 (E): CB 30.000 30.000 29.317 0.683 RESID 52 (E): H 8.429 8.429 8.571 -0.142 RESID 53 (K): N 117.761 117.761 120.364 -2.603 RESID 53 (K): HA 4.734 4.734 4.610 0.124 RESID 53 (K): CA 54.257 54.257 54.966 -0.709 RESID 53 (K): CB 36.559 36.559 34.426 2.133 RESID 53 (K): H 8.082 8.082 7.529 0.553 RESID 54 (T): N 117.683 117.683 115.040 2.643 RESID 54 (T): HA 4.148 4.148 4.488 -0.340 RESID 54 (T): CA 64.263 64.263 61.840 2.423 RESID 54 (T): H 8.456 8.456 8.385 0.071 RESID 55 (Q): N 120.501 120.501 120.133 0.368 RESID 55 (Q): HA 4.706 4.706 4.190 0.516 RESID 55 (Q): CA 53.329 53.329 55.626 -2.297 RESID 55 (Q): CB 31.772 31.772 29.214 2.558 RESID 55 (Q): H 7.808 7.808 7.787 0.021 RESID 56 (N): N 119.770 119.770 116.617 3.153 RESID 56 (N): HA 4.758 4.758 4.759 -0.001 RESID 56 (N): CA 54.054 54.054 54.680 -0.626 RESID 56 (N): CB 40.984 40.984 39.147 1.837 RESID 56 (N): H 8.867 8.867 8.471 0.396 RESID 57 (I): N 126.827 126.827 120.850 5.977 RESID 57 (I): HA 3.194 3.194 4.135 -0.941 RESID 57 (I): CA 67.562 67.562 64.640 2.922 RESID 57 (I): CB 37.098 37.098 38.787 -1.689 RESID 57 (I): H 8.527 8.527 8.398 0.129 RESID 58 (Q): N 118.287 118.287 121.197 -2.910 RESID 58 (Q): HA 3.723 3.723 4.107 -0.384 RESID 58 (Q): CA 60.514 60.514 59.297 1.217 RESID 58 (Q): CB 27.790 27.790 28.015 -0.225 RESID 58 (Q): H 7.916 7.916 7.708 0.208 RESID 59 (L): N 115.970 115.970 118.946 -2.976 RESID 59 (L): HA 3.948 3.948 4.095 -0.147 RESID 59 (L): CA 57.705 57.705 57.543 0.162 RESID 59 (L): CB 41.181 41.181 40.894 0.287 RESID 59 (L): H 8.114 8.114 8.267 -0.153 RESID 60 (M): N 118.876 118.876 117.185 1.691 RESID 60 (M): HA 3.433 3.433 3.814 -0.381 RESID 60 (M): CA 60.831 60.831 59.086 1.745 RESID 60 (M): CB 33.127 33.127 33.335 -0.208 RESID 60 (M): H 7.990 7.990 8.312 -0.322 RESID 61 (I): N 115.402 115.402 120.404 -5.002 RESID 61 (I): HA 3.458 3.458 3.856 -0.398 RESID 61 (I): CA 63.751 63.751 63.779 -0.028 RESID 61 (I): CB 35.812 35.812 36.563 -0.751 RESID 61 (I): H 7.914 7.914 7.653 0.261 RESID 62 (Q): N 114.407 114.407 117.198 -2.791 RESID 62 (Q): HA 4.068 4.068 4.157 -0.089 RESID 62 (Q): CA 57.900 57.900 57.885 0.015 RESID 62 (Q): CB 28.576 28.576 28.777 -0.201 RESID 62 (Q): H 7.890 7.890 8.393 -0.503 RESID 63 (S): N 112.761 112.761 112.818 -0.057 RESID 63 (S): HA 4.107 4.107 4.425 -0.318 RESID 63 (S): CA 61.235 61.235 57.438 3.797 RESID 63 (S): CB 63.320 63.320 63.830 -0.510 RESID 63 (S): H 7.570 7.570 8.038 -0.468 RESID 64 (F): N 117.901 117.901 119.859 -1.958 RESID 64 (F): HA 3.456 3.456 4.891 -1.435 RESID 64 (F): CA 63.826 63.826 57.496 6.330 RESID 64 (F): CB 40.647 40.647 40.248 0.399 RESID 64 (F): H 7.456 7.456 7.318 0.138 RESID 65 (M): N 117.747 117.747 117.559 0.188 RESID 65 (M): HA 4.975 4.975 4.386 0.589 RESID 65 (M): CA 54.753 54.753 55.891 -1.138 RESID 65 (M): CB 37.189 37.189 34.351 2.838 RESID 65 (M): H 8.172 8.172 7.629 0.543 RESID 66 (E): N 124.224 124.224 125.633 -1.409 RESID 66 (E): HA 4.351 4.351 4.463 -0.112 RESID 66 (E): CA 54.433 54.433 54.642 -0.209 RESID 66 (E): CB 33.294 33.294 31.722 1.572 RESID 66 (E): H 8.564 8.564 8.683 -0.119 RESID 67 (V): N 126.029 126.029 126.796 -0.767 RESID 67 (V): HA 4.434 4.434 4.210 0.224 RESID 67 (V): CA 60.792 60.792 60.954 -0.162 RESID 67 (V): CB 33.862 33.862 33.115 0.747 RESID 67 (V): H 7.974 7.974 8.218 -0.244 RESID 68 (S): N 118.914 118.914 123.716 -4.802 RESID 68 (S): HA 5.135 5.135 5.161 -0.026 RESID 68 (S): CA 57.455 57.455 56.658 0.797 RESID 68 (S): CB 67.691 67.691 66.500 1.191 RESID 68 (S): H 8.899 8.899 7.978 0.921 RESID 69 (Q): N 113.036 113.036 118.328 -5.292 RESID 69 (Q): HA 4.610 4.610 4.106 0.504 RESID 69 (Q): CA 56.376 56.376 54.807 1.569 RESID 69 (Q): CB 35.685 35.685 33.899 1.786 RESID 69 (Q): H 8.287 8.287 8.160 0.127 RESID 70 (T): N 115.321 115.321 119.804 -4.483 RESID 70 (T): HA 4.510 4.510 4.192 0.318 RESID 70 (T): CA 62.228 62.228 64.178 -1.950 RESID 70 (T): CB 69.190 69.190 68.667 0.523 RESID 70 (T): H 8.393 8.393 8.325 0.068 RESID 71 (V): N 124.536 124.536 126.493 -1.957 RESID 71 (V): HA 3.983 3.983 4.320 -0.337 RESID 71 (V): CA 61.379 61.379 60.416 0.963 RESID 71 (V): CB 34.505 34.505 34.168 0.337 RESID 71 (V): H 8.716 8.716 8.097 0.619 RESID 72 (H): HA 4.253 4.253 4.260 -0.007 RESID 72 (H): CA 55.959 55.959 57.024 -1.065 RESID 72 (H): CB 27.537 27.537 29.087 -1.550 RESID 73 (G): N 101.723 101.723 104.953 -3.230 RESID 73 (G): CA 45.529 45.529 44.851 0.678 RESID 73 (G): H 8.407 8.407 8.334 0.073 RESID 74 (K): N 119.652 119.652 121.275 -1.623 RESID 74 (K): HA 4.506 4.506 4.565 -0.059 RESID 74 (K): CA 54.335 54.335 55.369 -1.034 RESID 74 (K): CB 35.167 35.167 35.617 -0.450 RESID 74 (K): H 7.594 7.594 7.771 -0.177 RESID 75 (A): N 126.103 126.103 128.778 -2.675 RESID 75 (A): HA 4.163 4.163 4.479 -0.316 RESID 75 (A): CA 52.616 52.616 52.329 0.287 RESID 75 (A): CB 19.103 19.103 19.392 -0.289 RESID 75 (A): H 8.461 8.461 8.641 -0.180 RESID 76 (Q): N 122.907 122.907 123.644 -0.737 RESID 76 (Q): HA 4.424 4.424 4.583 -0.159 RESID 76 (Q): CA 54.344 54.344 53.865 0.479 RESID 76 (Q): CB 31.224 31.224 32.855 -1.631 RESID 76 (Q): H 8.755 8.755 7.982 0.773 RESID 77 (N): N 123.222 123.222 119.462 3.760 RESID 77 (N): HA 4.631 4.631 4.775 -0.144 RESID 77 (N): CA 53.665 53.665 53.266 0.399 RESID 77 (N): CB 37.800 37.800 38.562 -0.762 RESID 77 (N): H 8.604 8.604 8.489 0.115 RESID 78 (L): N 120.379 120.379 124.081 -3.702 RESID 78 (L): HA 4.462 4.462 4.376 0.086 RESID 78 (L): CA 54.399 54.399 54.319 0.079 RESID 78 (L): CB 40.109 40.109 40.548 -0.439 RESID 78 (L): H 8.385 8.385 8.323 0.062 RESID 79 (Q): N 119.736 119.736 122.444 -2.708 RESID 79 (Q): HA 4.351 4.351 4.469 -0.118 RESID 79 (Q): CA 54.189 54.189 53.921 0.268 RESID 79 (Q): CB 30.978 30.978 30.180 0.798 RESID 79 (Q): H 9.012 9.012 8.157 0.855 RESID 80 (Y): N 121.366 121.366 122.009 -0.643 RESID 80 (Y): HA 4.407 4.407 4.750 -0.343 RESID 80 (Y): CA 57.706 57.706 59.784 -2.078 RESID 80 (Y): CB 39.071 39.071 38.748 0.323 RESID 80 (Y): H 8.108 8.108 8.743 -0.635 RESID 81 (A): N 130.881 130.881 129.678 1.203 RESID 81 (A): HA 4.293 4.293 4.605 -0.312 RESID 81 (A): CA 50.563 50.563 50.591 -0.028 RESID 81 (A): CB 20.178 20.178 20.527 -0.349 RESID 81 (A): H 7.087 7.087 7.531 -0.444 RESID 82 (V): N 121.155 121.155 122.335 -1.180 RESID 82 (V): HA 3.621 3.621 4.391 -0.770 RESID 82 (V): CA 63.290 63.290 62.237 1.053 RESID 82 (V): CB 31.566 31.566 32.498 -0.932 RESID 82 (V): H 8.741 8.741 8.610 0.131 RESID 83 (L): N 126.312 126.312 123.913 2.399 RESID 83 (L): HA 4.675 4.675 4.932 -0.257 RESID 83 (L): CA 53.754 53.754 53.423 0.331 RESID 83 (L): CB 45.358 45.358 43.417 1.941 RESID 83 (L): H 8.186 8.186 8.350 -0.164 RESID 84 (T): N 111.971 111.971 112.537 -0.566 RESID 84 (T): HA 4.271 4.271 4.233 0.038 RESID 84 (T): CA 61.429 61.429 64.317 -2.888 RESID 84 (T): CB 69.548 69.548 69.276 0.272 RESID 84 (T): H 8.562 8.562 8.569 -0.007 RESID 85 (D): N 120.660 120.660 118.164 2.496 RESID 85 (D): HA 4.423 4.423 4.743 -0.320 RESID 85 (D): CA 53.912 53.912 54.404 -0.492 RESID 85 (D): CB 41.526 41.526 42.724 -1.198 RESID 85 (D): H 8.230 8.230 8.100 0.130 RESID 86 (S): N 111.879 111.879 116.443 -4.564 RESID 86 (S): HA 4.760 4.760 4.894 -0.134 RESID 86 (S): CA 55.841 55.841 56.932 -1.091 RESID 86 (S): CB 65.439 65.439 65.684 -0.245 RESID 86 (S): H 8.491 8.491 8.179 0.312 RESID 87 (P): HA 4.264 4.264 4.380 -0.116 RESID 87 (P): CA 63.136 63.136 63.999 -0.863 RESID 87 (P): CB 31.420 31.420 32.019 -0.599 RESID 88 (F): N 114.380 114.380 118.109 -3.729 RESID 88 (F): HA 4.850 4.850 4.508 0.342 RESID 88 (F): CA 55.237 55.237 56.757 -1.520 RESID 88 (F): CB 38.836 38.836 37.835 1.001 RESID 88 (F): H 7.530 7.530 8.105 -0.575 RESID 89 (Q): N 120.034 120.034 119.109 0.925 RESID 89 (Q): HA 3.508 3.508 4.220 -0.712 RESID 89 (Q): CA 59.421 59.421 57.743 1.678 RESID 89 (Q): CB 29.214 29.214 28.821 0.393 RESID 89 (Q): H 7.159 7.159 7.765 -0.606 RESID 90 (D): N 113.912 113.912 120.350 -6.438 RESID 90 (D): HA 4.191 4.191 4.444 -0.253 RESID 90 (D): CA 56.751 56.751 57.564 -0.813 RESID 90 (D): CB 39.127 39.127 40.877 -1.750 RESID 90 (D): H 8.613 8.613 8.163 0.450 RESID 91 (K): N 117.511 117.511 119.370 -1.859 RESID 91 (K): HA 4.037 4.037 3.980 0.057 RESID 91 (K): CA 58.560 58.560 58.908 -0.348 RESID 91 (K): CB 34.402 34.402 31.955 2.447 RESID 91 (K): H 7.255 7.255 8.413 -1.158 RESID 92 (L): N 120.101 120.101 119.798 0.303 RESID 92 (L): HA 4.192 4.192 4.151 0.041 RESID 92 (L): CA 57.164 57.164 57.174 -0.010 RESID 92 (L): CB 42.008 42.008 41.768 0.240 RESID 92 (L): H 8.073 8.073 7.807 0.266 RESID 93 (D): N 119.083 119.083 117.893 1.190 RESID 93 (D): HA 4.303 4.303 4.511 -0.208 RESID 93 (D): CA 56.796 56.796 55.552 1.244 RESID 93 (D): CB 40.124 40.124 41.015 -0.891 RESID 93 (D): H 8.623 8.623 8.030 0.593 RESID 94 (R): N 114.229 114.229 117.986 -3.757 RESID 94 (R): HA 4.255 4.255 4.443 -0.188 RESID 94 (R): CA 56.670 56.670 54.762 1.908 RESID 94 (R): CB 29.763 29.763 29.110 0.653 RESID 94 (R): H 7.090 7.090 8.000 -0.910 RESID 95 (L): N 114.999 114.999 117.774 -2.775 RESID 95 (L): HA 3.867 3.867 4.357 -0.490 RESID 95 (L): CA 57.695 57.695 55.733 1.962 RESID 95 (L): CB 41.667 41.667 42.861 -1.194 RESID 95 (L): H 7.586 7.586 7.372 0.214 RESID 96 (A): N 114.369 114.369 118.473 -4.104 RESID 96 (A): HA 4.337 4.337 4.324 0.013 RESID 96 (A): CA 51.941 51.941 51.719 0.222 RESID 96 (A): CB 19.587 19.587 18.385 1.202 RESID 96 (A): H 6.963 6.963 8.115 -1.152 RESID 97 (D): N 118.557 118.557 117.855 0.702 RESID 97 (D): HA 4.720 4.720 4.735 -0.015 RESID 97 (D): CA 53.723 53.723 52.466 1.257 RESID 97 (D): CB 42.898 42.898 43.658 -0.760 RESID 97 (D): H 7.640 7.640 7.585 0.055 RESID 98 (E): N 115.138 115.138 117.380 -2.242 RESID 98 (E): HA 4.932 4.932 5.011 -0.079 RESID 98 (E): CA 54.499 54.499 56.283 -1.784 RESID 98 (E): CB 31.990 31.990 31.084 0.906 RESID 98 (E): H 8.202 8.202 8.324 -0.122 RESID 99 (I): N 117.154 117.154 118.623 -1.469 RESID 99 (I): HA 4.581 4.581 4.369 0.212 RESID 99 (I): CA 58.233 58.233 59.445 -1.212 RESID 99 (I): CB 41.741 41.741 39.306 2.435 RESID 99 (I): H 9.169 9.169 7.869 1.300 RESID 100 (N): N 128.798 128.798 118.378 10.420 RESID 100 (N): HA 4.769 4.769 5.162 -0.393 RESID 100 (N): CA 52.778 52.778 50.920 1.858 RESID 100 (N): CB 37.750 37.750 40.100 -2.350 RESID 100 (N): H 9.529 9.529 8.707 0.822 RESID 101 (P): HA 3.880 3.880 4.984 -1.104 RESID 101 (P): CA 64.788 64.788 63.443 1.345 RESID 101 (P): CB 31.572 31.572 30.775 0.797 RESID 102 (G): N 113.286 113.286 113.512 -0.226 RESID 102 (G): CA 45.541 45.541 44.836 0.705 RESID 102 (G): H 9.296 9.296 8.379 0.917 RESID 103 (E): N 121.918 121.918 120.165 1.753 RESID 103 (E): HA 4.334 4.334 4.676 -0.342 RESID 103 (E): CA 56.048 56.048 54.820 1.228 RESID 103 (E): CB 32.046 32.046 32.248 -0.202 RESID 103 (E): H 7.990 7.990 7.793 0.197 RESID 104 (T): N 117.994 117.994 117.779 0.215 RESID 104 (T): HA 5.633 5.633 4.647 0.986 RESID 104 (T): CA 61.439 61.439 62.497 -1.058 RESID 104 (T): CB 70.799 70.799 68.099 2.700 RESID 104 (T): H 8.274 8.274 8.458 -0.184 RESID 105 (I): N 121.147 121.147 122.896 -1.749 RESID 105 (I): HA 4.661 4.661 4.721 -0.060 RESID 105 (I): CA 57.957 57.957 59.319 -1.361 RESID 105 (I): CB 43.159 43.159 40.868 2.291 RESID 105 (I): H 9.287 9.287 7.947 1.340 RESID 106 (Q): N 120.172 120.172 116.370 3.802 RESID 106 (Q): HA 5.051 5.051 4.812 0.239 RESID 106 (Q): CA 54.356 54.356 54.453 -0.097 RESID 106 (Q): CB 29.428 29.428 31.334 -1.906 RESID 106 (Q): H 8.187 8.187 8.076 0.111 RESID 107 (G): N 107.295 107.295 105.583 1.712 RESID 107 (G): CA 43.450 43.450 45.509 -2.059 RESID 107 (G): H 7.603 7.603 7.733 -0.130 RESID 108 (A): N 118.777 118.777 120.610 -1.833 RESID 108 (A): HA 5.381 5.381 4.517 0.864 RESID 108 (A): CA 50.255 50.255 50.835 -0.580 RESID 108 (A): CB 23.229 23.229 22.322 0.907 RESID 108 (A): H 7.070 7.070 7.868 -0.798 RESID 109 (Y): N 119.503 119.503 120.041 -0.538 RESID 109 (Y): HA 4.974 4.974 4.920 0.054 RESID 109 (Y): CA 53.835 53.835 54.829 -0.994 RESID 109 (Y): CB 43.864 43.864 41.186 2.678 RESID 109 (Y): H 8.826 8.826 7.957 0.869 RESID 110 (P): HA 4.698 4.698 4.348 0.350 RESID 110 (P): CA 59.900 59.900 62.489 -2.589 RESID 110 (P): CB 32.590 32.590 31.917 0.673 RESID 111 (Y): N 121.125 121.125 123.671 -2.546 RESID 111 (Y): HA 4.635 4.635 4.867 -0.232 RESID 111 (Y): CA 56.766 56.766 56.364 0.402 RESID 111 (Y): CB 41.651 41.651 40.465 1.186 RESID 111 (Y): H 8.549 8.549 7.478 1.071 RESID 112 (E): N 120.209 120.209 119.036 1.173 RESID 112 (E): HA 4.053 4.053 4.193 -0.140 RESID 112 (E): CA 55.527 55.527 57.761 -2.234 RESID 112 (E): CB 30.690 30.690 30.264 0.426 RESID 112 (E): H 8.684 8.684 8.438 0.246 RESID 113 (F): N 120.239 120.239 123.903 -3.664 RESID 113 (F): HA 4.184 4.184 4.666 -0.482 RESID 113 (F): CA 61.112 61.112 56.520 4.592 RESID 113 (F): CB 39.856 39.856 40.375 -0.519 RESID 113 (F): H 7.304 7.304 8.798 -1.494 RESID 114 (I): N 118.751 118.751 119.548 -0.797 RESID 114 (I): HA 4.056 4.056 3.654 0.402 RESID 114 (I): CA 64.556 64.556 64.081 0.475 RESID 114 (I): CB 37.905 37.905 37.811 0.094 RESID 114 (I): H 8.087 8.087 8.040 0.047 RESID 115 (N): N 114.845 114.845 116.898 -2.053 RESID 115 (N): HA 4.717 4.717 4.596 0.121 RESID 115 (N): CA 52.000 52.000 52.568 -0.568 RESID 115 (N): CB 40.457 40.457 37.616 2.841 RESID 115 (N): H 8.469 8.469 8.405 0.064 RESID 116 (E): N 125.239 125.239 120.040 5.199 RESID 116 (E): HA 2.482 2.482 3.328 -0.846 RESID 116 (E): CA 57.294 57.294 58.410 -1.117 RESID 116 (E): CB 29.030 29.030 29.245 -0.215 RESID 116 (E): H 9.265 9.265 7.701 1.564 RESID 117 (N): N 115.333 115.333 114.936 0.397 RESID 117 (N): HA 4.607 4.607 4.550 0.057 RESID 117 (N): CA 53.084 53.084 53.553 -0.469 RESID 117 (N): CB 39.189 39.189 38.630 0.559 RESID 117 (N): H 8.177 8.177 8.236 -0.059 RESID 118 (K): N 118.115 118.115 119.873 -1.758 RESID 118 (K): HA 4.720 4.720 4.589 0.131 RESID 118 (K): CA 52.858 52.858 52.282 0.576 RESID 118 (K): CB 34.130 34.130 32.271 1.859 RESID 118 (K): H 7.131 7.131 7.419 -0.288 RESID 119 (P): HA 4.374 4.374 4.240 0.134 RESID 119 (P): CA 62.414 62.414 62.075 0.339 RESID 119 (P): CB 33.189 33.189 32.205 0.984 RESID 120 (V): N 121.881 121.881 121.127 0.754 RESID 120 (V): HA 4.128 4.128 3.527 0.601 RESID 120 (V): CA 61.730 61.730 62.118 -0.389 RESID 120 (V): CB 33.590 33.590 30.360 3.230 RESID 120 (V): H 8.969 8.969 8.082 0.887 RESID 121 (H): N 124.718 124.718 128.217 -3.499 RESID 121 (H): HA 4.813 4.813 4.351 0.462 RESID 121 (H): CA 55.260 55.260 53.715 1.546 RESID 121 (H): CB 30.080 30.080 27.659 2.421 RESID 121 (H): H 8.936 8.936 8.034 0.902 RESID 122 (F): N 124.491 124.491 124.179 0.312 RESID 122 (F): HA 4.387 4.387 4.183 0.204 RESID 122 (F): CA 56.676 56.676 58.899 -2.223 RESID 122 (F): CB 41.204 41.204 38.282 2.922 RESID 122 (F): H 8.926 8.926 8.312 0.614 RESID 123 (K): N 120.406 120.406 120.311 0.095 RESID 123 (K): HA 4.491 4.491 4.944 -0.453 RESID 123 (K): CA 54.386 54.386 54.703 -0.317 RESID 123 (K): CB 35.798 35.798 36.493 -0.695 RESID 123 (K): H 8.355 8.355 8.200 0.155 RESID 124 (F): N 120.066 120.066 117.145 2.921 RESID 124 (F): HA 5.526 5.526 5.409 0.117 RESID 124 (F): CA 56.522 56.522 56.696 -0.174 RESID 124 (F): CB 41.736 41.736 43.561 -1.825 RESID 124 (F): H 8.202 8.202 8.852 -0.650 RESID 125 (R): N 120.944 120.944 119.305 1.639 RESID 125 (R): HA 4.653 4.653 5.042 -0.389 RESID 125 (R): CA 55.400 55.400 55.719 -0.319 RESID 125 (R): CB 33.254 33.254 32.706 0.548 RESID 125 (R): H 8.873 8.873 8.259 0.614 RESID 126 (D): N 110.695 110.695 120.459 -9.764 RESID 126 (D): HA 4.677 4.677 4.900 -0.223 RESID 126 (D): H 8.204 8.204 8.791 -0.587 RESID 127 (R): HA 4.349 4.349 4.543 -0.194 RESID 127 (R): CA 54.368 54.368 55.037 -0.669 RESID 127 (R): CB 31.812 31.812 31.808 0.004 RESID 130 (S): N 111.054 111.054 113.685 -2.631 RESID 130 (S): HA 4.112 4.112 4.723 -0.611 RESID 130 (S): CA 58.364 58.364 57.669 0.695 RESID 130 (S): CB 63.493 63.493 64.687 -1.194 RESID 130 (S): H 7.687 7.687 7.686 0.001 RESID 131 (L): HA 4.352 4.352 4.695 -0.343 RESID 131 (L): CA 54.468 54.468 55.289 -0.821 RESID 131 (L): CB 41.982 41.982 42.151 -0.169 RESID 132 (D): N 119.611 119.611 120.269 -0.658 RESID 132 (D): HA 4.545 4.545 4.899 -0.354 RESID 132 (D): CA 54.078 54.078 55.042 -0.964 RESID 132 (D): CB 42.334 42.334 41.675 0.659 RESID 132 (D): H 8.098 8.098 8.366 -0.268 RESID 133 (E): HA 4.373 4.373 4.709 -0.336 RESID 133 (E): CA 54.400 54.400 54.747 -0.347 RESID 133 (E): CB 29.351 29.351 31.747 -2.396 RESID 134 (P): HA 4.324 4.324 4.612 -0.288 RESID 134 (P): CA 63.209 63.209 62.840 0.368 RESID 134 (P): CB 32.108 32.108 32.687 -0.579 RESID 135 (I): N 118.841 118.841 118.501 0.340 RESID 135 (I): HA 3.940 3.940 4.115 -0.175 RESID 135 (I): CA 61.885 61.885 62.279 -0.394 RESID 135 (I): CB 39.231 39.231 38.585 0.646 RESID 135 (I): H 8.616 8.616 8.410 0.206 RESID 136 (A): N 116.964 116.964 120.954 -3.990 RESID 136 (A): HA 4.489 4.489 4.852 -0.363 RESID 136 (A): CA 51.399 51.399 51.797 -0.399 RESID 136 (A): CB 23.733 23.733 21.544 2.189 RESID 136 (A): H 7.498 7.498 7.742 -0.244 RESID 137 (S): N 111.352 111.352 114.027 -2.675 RESID 137 (S): HA 5.311 5.311 5.468 -0.157 RESID 137 (S): CA 57.052 57.052 57.862 -0.810 RESID 137 (S): CB 66.300 66.300 66.025 0.275 RESID 137 (S): H 8.301 8.301 8.667 -0.366 RESID 138 (E): N 120.270 120.270 121.964 -1.694 RESID 138 (E): HA 4.471 4.471 4.472 -0.001 RESID 138 (E): CA 56.529 56.529 56.096 0.433 RESID 138 (E): CB 34.325 34.325 33.412 0.913 RESID 138 (E): H 9.008 9.008 8.999 0.009 RESID 139 (E): N 124.822 124.822 124.272 0.550 RESID 139 (E): HA 5.147 5.147 4.634 0.513 RESID 139 (E): CA 54.777 54.777 56.309 -1.532 RESID 139 (E): CB 30.980 30.980 30.118 0.862 RESID 139 (E): H 8.647 8.647 8.579 0.068 RESID 140 (I): N 124.822 124.822 125.849 -1.027 RESID 140 (I): HA 4.233 4.233 4.385 -0.152 RESID 140 (I): CA 61.156 61.156 60.472 0.684 RESID 140 (I): CB 41.994 41.994 41.711 0.283 RESID 140 (I): H 9.209 9.209 8.872 0.337 RESID 141 (T): N 124.142 124.142 123.002 1.140 RESID 141 (T): HA 4.241 4.241 4.456 -0.215 RESID 141 (T): CA 62.843 62.843 61.890 0.953 RESID 141 (T): CB 68.621 68.621 68.497 0.124 RESID 141 (T): H 8.659 8.659 8.667 -0.008 RESID 142 (I): N 129.932 129.932 130.218 -0.286 RESID 142 (I): HA 3.894 3.894 4.096 -0.202 RESID 142 (I): CA 61.555 61.555 60.889 0.666 RESID 142 (I): CB 37.917 37.917 35.952 1.965 RESID 142 (I): H 8.761 8.761 8.523 0.238 N HA C CA CB H RESID 3 (E): 1.195 0.077 ----- -0.196 1.466 0.263 RESID 4 (V): 2.487 -0.293 ----- 1.378 -1.201 0.568 RESID 5 (L): -0.050 -0.153 ----- -0.169 0.982 -0.418 RESID 6 (A): -0.389 0.312 ----- -0.262 1.972 -0.698 RESID 7 (T): 0.664 0.388 ----- -1.460 2.442 -0.142 RESID 8 (S): 3.728 0.417 ----- -1.494 1.074 0.093 RESID 9 (I): 1.780 -0.154 ----- 0.096 0.265 0.301 RESID 10 (G): 2.741 ----- ----- 1.411 ----- 0.366 RESID 11 (T): -0.193 0.146 ----- -1.125 1.272 0.586 RESID 12 (Y): -2.382 -0.015 ----- 0.894 3.151 -0.203 RESID 13 (E): 0.999 -0.428 ----- -0.927 0.583 -0.824 RESID 14 (N): 5.356 -0.435 ----- 0.499 -0.102 0.293 RESID 15 (R): -6.087 -0.229 ----- -0.785 -1.309 -0.225 RESID 16 (T): -0.876 0.366 ----- -0.001 -1.760 -0.571 RESID 17 (L): 5.216 -0.372 ----- -0.438 -0.400 1.450 RESID 18 (L): 4.056 0.065 ----- 0.427 -2.321 0.106 RESID 19 (V): -3.807 -0.046 ----- -0.888 0.604 0.482 RESID 20 (P): ----- -0.357 ----- 1.241 -0.694 ----- RESID 21 (D): ----- -0.462 ----- -0.571 0.175 ----- RESID 22 (G): 2.433 ----- ----- 2.573 ----- -0.100 RESID 23 (R): -4.468 0.864 ----- -3.246 1.673 -0.092 RESID 24 (L): 2.945 0.562 ----- -0.641 1.054 1.639 RESID 25 (A): 7.761 0.821 ----- -1.626 0.252 1.035 RESID 26 (L): -2.873 0.317 ----- -0.578 0.850 0.040 RESID 27 (T): -0.845 -0.310 ----- 0.834 -1.305 0.029 RESID 28 (A): -4.622 -0.061 ----- 0.285 2.521 0.199 RESID 29 (L): -6.047 1.389 ----- -1.454 1.760 -0.007 RESID 30 (H): -4.227 0.327 ----- -0.664 1.209 0.391 RESID 31 (K): 3.590 0.578 ----- 1.931 0.276 0.806 RESID 32 (G): 3.747 ----- ----- 1.171 ----- 0.929 RESID 33 (K): -1.500 0.580 ----- -0.912 1.868 -0.532 RESID 34 (D): 0.779 -0.064 ----- -0.265 -1.570 0.836 RESID 35 (Y): -2.618 0.114 ----- -0.064 -0.261 1.396 RESID 36 (Q): 1.133 -0.287 ----- -0.804 1.005 0.508 RESID 37 (G): -1.397 ----- ----- -0.528 ----- -0.125 RESID 38 (K): 3.795 0.052 ----- -2.089 1.224 0.871 RESID 39 (P): ----- 0.128 ----- 0.284 2.761 ----- RESID 40 (M): -1.319 0.261 ----- -1.613 -7.260 0.309 RESID 41 (F): -10.626 0.913 ----- -0.352 0.288 0.672 RESID 42 (Y): -9.268 0.597 ----- -0.067 1.306 0.845 RESID 43 (V): -3.463 0.662 ----- 0.637 1.764 0.660 RESID 44 (L): -0.273 0.651 ----- 0.083 0.822 0.775 RESID 45 (F): -5.375 0.519 ----- 0.699 1.317 0.245 RESID 46 (E): -2.247 0.410 ----- 0.352 1.983 0.451 RESID 47 (L): 0.562 1.018 ----- -1.600 5.526 0.887 RESID 48 (T): -2.351 1.029 ----- -0.981 0.876 1.158 RESID 49 (N): -4.648 0.091 ----- -0.097 2.105 -1.530 RESID 50 (T): -0.028 0.707 ----- -3.560 -1.956 0.357 RESID 51 (T): -3.168 0.587 ----- -0.703 0.970 0.405 RESID 52 (E): -5.424 -0.181 ----- 0.228 0.683 -0.142 RESID 53 (K): -2.603 0.124 ----- -0.709 2.133 0.553 RESID 54 (T): 2.643 -0.340 ----- 2.423 ----- 0.071 RESID 55 (Q): 0.368 0.516 ----- -2.297 2.558 0.021 RESID 56 (N): 3.153 -0.001 ----- -0.626 1.837 0.396 RESID 57 (I): 5.977 -0.941 ----- 2.922 -1.689 0.129 RESID 58 (Q): -2.910 -0.384 ----- 1.217 -0.225 0.208 RESID 59 (L): -2.976 -0.147 ----- 0.162 0.287 -0.153 RESID 60 (M): 1.691 -0.381 ----- 1.745 -0.208 -0.322 RESID 61 (I): -5.002 -0.398 ----- -0.028 -0.751 0.261 RESID 62 (Q): -2.791 -0.089 ----- 0.015 -0.201 -0.503 RESID 63 (S): -0.057 -0.318 ----- 3.797 -0.510 -0.468 RESID 64 (F): -1.958 -1.435 ----- 6.330 0.399 0.138 RESID 65 (M): 0.188 0.589 ----- -1.138 2.838 0.543 RESID 66 (E): -1.409 -0.112 ----- -0.209 1.572 -0.119 RESID 67 (V): -0.767 0.224 ----- -0.162 0.747 -0.244 RESID 68 (S): -4.802 -0.026 ----- 0.797 1.191 0.921 RESID 69 (Q): -5.292 0.504 ----- 1.569 1.786 0.127 RESID 70 (T): -4.483 0.318 ----- -1.950 0.523 0.068 RESID 71 (V): -1.957 -0.337 ----- 0.963 0.337 0.619 RESID 72 (H): ----- -0.007 ----- -1.065 -1.550 ----- RESID 73 (G): -3.230 ----- ----- 0.678 ----- 0.073 RESID 74 (K): -1.623 -0.059 ----- -1.034 -0.450 -0.177 RESID 75 (A): -2.675 -0.316 ----- 0.287 -0.289 -0.180 RESID 76 (Q): -0.737 -0.159 ----- 0.479 -1.631 0.773 RESID 77 (N): 3.760 -0.144 ----- 0.399 -0.762 0.115 RESID 78 (L): -3.702 0.086 ----- 0.079 -0.439 0.062 RESID 79 (Q): -2.708 -0.118 ----- 0.268 0.798 0.855 RESID 80 (Y): -0.643 -0.343 ----- -2.078 0.323 -0.635 RESID 81 (A): 1.203 -0.312 ----- -0.028 -0.349 -0.444 RESID 82 (V): -1.180 -0.770 ----- 1.053 -0.932 0.131 RESID 83 (L): 2.399 -0.257 ----- 0.331 1.941 -0.164 RESID 84 (T): -0.566 0.038 ----- -2.888 0.272 -0.007 RESID 85 (D): 2.496 -0.320 ----- -0.492 -1.198 0.130 RESID 86 (S): -4.564 -0.134 ----- -1.091 -0.245 0.312 RESID 87 (P): ----- -0.116 ----- -0.863 -0.599 ----- RESID 88 (F): -3.729 0.342 ----- -1.520 1.001 -0.575 RESID 89 (Q): 0.925 -0.712 ----- 1.678 0.393 -0.606 RESID 90 (D): -6.438 -0.253 ----- -0.813 -1.750 0.450 RESID 91 (K): -1.859 0.057 ----- -0.348 2.447 -1.158 RESID 92 (L): 0.303 0.041 ----- -0.010 0.240 0.266 RESID 93 (D): 1.190 -0.208 ----- 1.244 -0.891 0.593 RESID 94 (R): -3.757 -0.188 ----- 1.908 0.653 -0.910 RESID 95 (L): -2.775 -0.490 ----- 1.962 -1.194 0.214 RESID 96 (A): -4.104 0.013 ----- 0.222 1.202 -1.152 RESID 97 (D): 0.702 -0.015 ----- 1.257 -0.760 0.055 RESID 98 (E): -2.242 -0.079 ----- -1.784 0.906 -0.122 RESID 99 (I): -1.469 0.212 ----- -1.212 2.435 1.300 RESID 100 (N): 10.420 -0.393 ----- 1.858 -2.350 0.822 RESID 101 (P): ----- -1.104 ----- 1.345 0.797 ----- RESID 102 (G): -0.226 ----- ----- 0.705 ----- 0.917 RESID 103 (E): 1.753 -0.342 ----- 1.228 -0.202 0.197 RESID 104 (T): 0.215 0.986 ----- -1.058 2.700 -0.184 RESID 105 (I): -1.749 -0.060 ----- -1.361 2.291 1.340 RESID 106 (Q): 3.802 0.239 ----- -0.097 -1.906 0.111 RESID 107 (G): 1.712 ----- ----- -2.059 ----- -0.130 RESID 108 (A): -1.833 0.864 ----- -0.580 0.907 -0.798 RESID 109 (Y): -0.538 0.054 ----- -0.994 2.678 0.869 RESID 110 (P): ----- 0.350 ----- -2.589 0.673 ----- RESID 111 (Y): -2.546 -0.232 ----- 0.402 1.186 1.071 RESID 112 (E): 1.173 -0.140 ----- -2.234 0.426 0.246 RESID 113 (F): -3.664 -0.482 ----- 4.592 -0.519 -1.494 RESID 114 (I): -0.797 0.402 ----- 0.475 0.094 0.047 RESID 115 (N): -2.053 0.121 ----- -0.568 2.841 0.064 RESID 116 (E): 5.199 -0.846 ----- -1.117 -0.215 1.564 RESID 117 (N): 0.397 0.057 ----- -0.469 0.559 -0.059 RESID 118 (K): -1.758 0.131 ----- 0.576 1.859 -0.288 RESID 119 (P): ----- 0.134 ----- 0.339 0.984 ----- RESID 120 (V): 0.754 0.601 ----- -0.389 3.230 0.887 RESID 121 (H): -3.499 0.462 ----- 1.546 2.421 0.902 RESID 122 (F): 0.312 0.204 ----- -2.223 2.922 0.614 RESID 123 (K): 0.095 -0.453 ----- -0.317 -0.695 0.155 RESID 124 (F): 2.921 0.117 ----- -0.174 -1.825 -0.650 RESID 125 (R): 1.639 -0.389 ----- -0.319 0.548 0.614 RESID 126 (D): -9.764 -0.223 ----- ----- ----- -0.587 RESID 127 (R): ----- -0.194 ----- -0.669 0.004 ----- RESID 130 (S): -2.631 -0.611 ----- 0.695 -1.194 0.001 RESID 131 (L): ----- -0.343 ----- -0.821 -0.169 ----- RESID 132 (D): -0.658 -0.354 ----- -0.964 0.659 -0.268 RESID 133 (E): ----- -0.336 ----- -0.347 -2.396 ----- RESID 134 (P): ----- -0.288 ----- 0.368 -0.579 ----- RESID 135 (I): 0.340 -0.175 ----- -0.394 0.646 0.206 RESID 136 (A): -3.990 -0.363 ----- -0.399 2.189 -0.244 RESID 137 (S): -2.675 -0.157 ----- -0.810 0.275 -0.366 RESID 138 (E): -1.694 -0.001 ----- 0.433 0.913 0.009 RESID 139 (E): 0.550 0.513 ----- -1.532 0.862 0.068 RESID 140 (I): -1.027 -0.152 ----- 0.684 0.283 0.337 RESID 141 (T): 1.140 -0.215 ----- 0.953 0.124 -0.008 RESID 142 (I): -0.286 -0.202 ----- 0.666 1.965 0.238 DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 126 Average Difference: 0.814 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 132 Average Difference: -0.009 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.393 ppm Count: 138 Average Difference: 0.063 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 130 Average Difference: -0.482 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 126 Average Difference: -0.174 +/- 0.594 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.493 0.002 RESID 2 (D): CA 54.610 54.610 55.388 -0.778 RESID 2 (D): CB 41.142 41.142 40.633 0.508 RESID 3 (E): N 120.353 120.353 119.462 0.891 RESID 3 (E): HA 4.120 4.120 4.354 -0.234 RESID 3 (E): CA 56.797 56.797 56.043 0.754 RESID 3 (E): CB 30.364 30.364 30.693 -0.329 RESID 3 (E): H 8.438 8.438 7.901 0.537 RESID 4 (V): N 120.733 120.733 120.996 -0.263 RESID 4 (V): HA 3.930 3.930 4.086 -0.156 RESID 4 (V): CA 62.266 62.266 62.316 -0.050 RESID 4 (V): CB 32.737 32.737 32.023 0.714 RESID 4 (V): H 8.157 8.157 8.303 -0.146 RESID 5 (L): N 125.359 125.359 121.453 3.906 RESID 5 (L): HA 4.253 4.253 4.157 0.096 RESID 5 (L): CA 54.692 54.692 55.201 -0.509 RESID 5 (L): CB 42.510 42.510 42.032 0.478 RESID 5 (L): H 8.214 8.214 8.109 0.105 RESID 6 (A): N 124.193 124.193 120.347 3.846 RESID 6 (A): HA 4.239 4.239 4.067 0.172 RESID 6 (A): CA 52.477 52.477 54.392 -1.915 RESID 6 (A): CB 19.385 19.385 19.074 0.311 RESID 6 (A): H 8.256 8.256 8.517 -0.261 RESID 7 (T): N 111.422 111.422 103.665 7.757 RESID 7 (T): HA 4.218 4.218 4.388 -0.170 RESID 7 (T): CA 61.477 61.477 61.699 -0.222 RESID 7 (T): CB 69.698 69.698 68.680 1.018 RESID 7 (T): H 7.925 7.925 7.508 0.417 RESID 8 (S): N 116.615 116.615 116.783 -0.168 RESID 8 (S): HA 4.415 4.415 4.622 -0.207 RESID 8 (S): CA 58.044 58.044 57.966 0.078 RESID 8 (S): CB 63.794 63.794 63.517 0.277 RESID 8 (S): H 8.149 8.149 8.476 -0.327 RESID 9 (I): N 120.442 120.442 119.393 1.049 RESID 9 (I): HA 4.077 4.077 4.308 -0.231 RESID 9 (I): CA 61.296 61.296 61.666 -0.370 RESID 9 (I): CB 39.032 39.032 38.226 0.806 RESID 9 (I): H 8.089 8.089 7.599 0.490 RESID 10 (G): N 108.657 108.657 109.077 -0.420 RESID 10 (G): CA 45.422 45.422 44.916 0.506 RESID 10 (G): H 8.076 8.076 8.117 -0.041 RESID 11 (T): N 110.380 110.380 110.386 -0.006 RESID 11 (T): HA 4.481 4.481 4.536 -0.055 RESID 11 (T): CA 60.114 60.114 61.994 -1.880 RESID 11 (T): CB 72.694 72.694 71.375 1.319 RESID 11 (T): H 8.485 8.485 7.751 0.734 RESID 12 (Y): N 121.121 121.121 125.574 -4.453 RESID 12 (Y): HA 5.113 5.113 5.391 -0.278 RESID 12 (Y): CA 56.585 56.585 56.399 0.186 RESID 12 (Y): CB 41.380 41.380 39.906 1.474 RESID 12 (Y): H 8.371 8.371 8.591 -0.220 RESID 13 (E): N 123.546 123.546 124.682 -1.136 RESID 13 (E): HA 3.980 3.980 4.103 -0.123 RESID 13 (E): CA 54.655 54.655 55.721 -1.066 RESID 13 (E): CB 32.322 32.322 31.863 0.459 RESID 13 (E): H 7.606 7.606 8.088 -0.482 RESID 14 (N): N 122.345 122.345 116.234 6.111 RESID 14 (N): HA 4.042 4.042 4.423 -0.381 RESID 14 (N): CA 54.164 54.164 53.760 0.404 RESID 14 (N): CB 37.106 37.106 37.756 -0.650 RESID 14 (N): H 9.101 9.101 8.623 0.478 RESID 15 (R): N 109.965 109.965 114.683 -4.718 RESID 15 (R): HA 3.663 3.663 3.877 -0.214 RESID 15 (R): CA 56.613 56.613 56.885 -0.272 RESID 15 (R): CB 27.468 27.468 28.860 -1.392 RESID 15 (R): H 8.341 8.341 8.220 0.121 RESID 16 (T): N 111.186 111.186 111.297 -0.111 RESID 16 (T): HA 4.854 4.854 4.475 0.379 RESID 16 (T): CA 61.606 61.606 61.864 -0.258 RESID 16 (T): CB 70.614 70.614 71.611 -0.997 RESID 16 (T): H 6.798 6.798 7.459 -0.661 RESID 17 (L): N 130.576 130.576 128.244 2.332 RESID 17 (L): HA 4.786 4.786 5.020 -0.234 RESID 17 (L): CA 53.360 53.360 54.336 -0.976 RESID 17 (L): CB 45.303 45.303 44.378 0.925 RESID 17 (L): H 9.474 9.474 8.333 1.141 RESID 18 (L): N 128.353 128.353 128.278 0.075 RESID 18 (L): HA 4.814 4.814 4.512 0.302 RESID 18 (L): CA 54.527 54.527 54.489 0.038 RESID 18 (L): CB 44.038 44.038 43.318 0.720 RESID 18 (L): H 8.818 8.818 8.181 0.637 RESID 19 (V): N 117.630 117.630 121.632 -4.002 RESID 19 (V): HA 4.723 4.723 4.654 0.069 RESID 19 (V): CA 58.097 58.097 60.530 -2.433 RESID 19 (V): CB 33.060 33.060 33.164 -0.104 RESID 19 (V): H 8.453 8.453 7.823 0.630 RESID 20 (P): HA 4.052 4.052 4.499 -0.447 RESID 20 (P): CA 66.244 66.244 64.284 1.960 RESID 20 (P): CB 31.738 31.738 32.319 -0.581 RESID 21 (D): HA 4.315 4.315 4.770 -0.455 RESID 21 (D): CA 54.850 54.850 54.683 0.167 RESID 21 (D): CB 42.022 42.022 41.460 0.562 RESID 22 (G): N 106.832 106.832 104.278 2.554 RESID 22 (G): CA 47.252 47.252 44.863 2.389 RESID 22 (G): H 7.496 7.496 7.716 -0.220 RESID 23 (R): N 115.061 115.061 119.750 -4.689 RESID 23 (R): HA 5.346 5.346 4.830 0.516 RESID 23 (R): CA 52.996 52.996 55.855 -2.859 RESID 23 (R): CB 34.254 34.254 32.666 1.589 RESID 23 (R): H 7.883 7.883 7.819 0.064 RESID 24 (L): N 127.899 127.899 124.436 3.463 RESID 24 (L): HA 5.380 5.380 4.890 0.490 RESID 24 (L): CA 53.067 53.067 53.749 -0.682 RESID 24 (L): CB 45.975 45.975 44.403 1.572 RESID 24 (L): H 9.178 9.178 7.830 1.348 RESID 25 (A): N 128.627 128.627 121.233 7.394 RESID 25 (A): HA 5.253 5.253 4.601 0.652 RESID 25 (A): CA 49.903 49.903 51.780 -1.877 RESID 25 (A): CB 21.479 21.479 20.119 1.360 RESID 25 (A): H 9.285 9.285 8.245 1.040 RESID 26 (L): N 122.462 122.462 126.627 -4.165 RESID 26 (L): HA 4.721 4.721 4.438 0.283 RESID 26 (L): CA 54.460 54.460 55.874 -1.414 RESID 26 (L): CB 40.440 40.440 41.371 -0.931 RESID 26 (L): H 8.780 8.780 8.166 0.614 RESID 27 (T): N 118.381 118.381 119.197 -0.816 RESID 27 (T): HA 4.003 4.003 4.220 -0.217 RESID 27 (T): CA 63.523 63.523 63.123 0.400 RESID 27 (T): CB 68.499 68.499 69.855 -1.356 RESID 27 (T): H 8.890 8.890 8.461 0.429 RESID 28 (A): N 119.157 119.157 123.368 -4.211 RESID 28 (A): HA 4.245 4.245 4.337 -0.092 RESID 28 (A): CA 52.520 52.520 52.120 0.400 RESID 28 (A): CB 22.603 22.603 19.822 2.781 RESID 28 (A): H 7.552 7.552 7.289 0.263 RESID 29 (L): N 118.420 118.420 124.303 -5.883 RESID 29 (L): HA 5.486 5.486 4.159 1.327 RESID 29 (L): CA 53.939 53.939 55.442 -1.503 RESID 29 (L): CB 44.287 44.287 42.667 1.620 RESID 29 (L): H 8.008 8.008 8.050 -0.042 RESID 30 (H): N 117.771 117.771 121.319 -3.548 RESID 30 (H): HA 5.233 5.233 5.020 0.213 RESID 30 (H): CA 54.100 54.100 54.698 -0.598 RESID 30 (H): CB 34.595 34.595 33.324 1.271 RESID 30 (H): H 8.579 8.579 8.227 0.352 RESID 31 (K): N 125.291 125.291 122.701 2.590 RESID 31 (K): HA 4.822 4.822 4.590 0.232 RESID 31 (K): CA 57.744 57.744 55.998 1.746 RESID 31 (K): CB 34.158 34.158 34.083 0.075 RESID 31 (K): H 9.542 9.542 8.903 0.639 RESID 32 (G): N 110.657 110.657 109.833 0.824 RESID 32 (G): CA 46.179 46.179 43.974 2.205 RESID 32 (G): H 8.734 8.734 8.349 0.385 RESID 33 (K): N 119.230 119.230 119.247 -0.017 RESID 33 (K): HA 5.120 5.120 4.675 0.445 RESID 33 (K): CA 54.426 54.426 54.500 -0.074 RESID 33 (K): CB 37.121 37.121 36.034 1.087 RESID 33 (K): H 7.886 7.886 8.240 -0.354 RESID 34 (D): N 121.332 121.332 117.809 3.523 RESID 34 (D): HA 4.546 4.546 4.697 -0.151 RESID 34 (D): CA 52.177 52.177 52.407 -0.230 RESID 34 (D): CB 40.827 40.827 42.208 -1.381 RESID 34 (D): H 9.153 9.153 8.100 1.053 RESID 35 (Y): N 115.225 115.225 115.580 -0.355 RESID 35 (Y): HA 4.448 4.448 4.331 0.117 RESID 35 (Y): CA 59.552 59.552 59.919 -0.367 RESID 35 (Y): CB 37.710 37.710 37.905 -0.195 RESID 35 (Y): H 8.833 8.833 7.959 0.874 RESID 36 (Q): N 119.307 119.307 119.190 0.117 RESID 36 (Q): HA 4.226 4.226 4.439 -0.213 RESID 36 (Q): CA 54.111 54.111 54.953 -0.842 RESID 36 (Q): CB 29.617 29.617 28.822 0.795 RESID 36 (Q): H 7.969 7.969 7.423 0.546 RESID 37 (G): N 107.990 107.990 109.213 -1.223 RESID 37 (G): CA 45.817 45.817 46.437 -0.620 RESID 37 (G): H 8.183 8.183 8.358 -0.175 RESID 38 (K): N 122.006 122.006 117.456 4.550 RESID 38 (K): HA 4.465 4.465 4.553 -0.088 RESID 38 (K): CA 54.404 54.404 56.704 -2.300 RESID 38 (K): CB 34.126 34.126 33.385 0.741 RESID 38 (K): H 8.644 8.644 8.050 0.594 RESID 39 (P): HA 4.705 4.705 4.635 0.070 RESID 39 (P): CA 63.889 63.889 63.486 0.403 RESID 39 (P): CB 32.917 32.917 30.333 2.584 RESID 40 (M): N 119.492 119.492 122.863 -3.371 RESID 40 (M): HA 4.768 4.768 4.416 0.352 RESID 40 (M): CA 53.101 53.101 54.905 -1.804 RESID 40 (M): CB 30.509 30.509 36.993 -6.484 RESID 40 (M): H 8.782 8.782 8.109 0.673 RESID 41 (F): N 111.715 111.715 120.450 -8.735 RESID 41 (F): HA 5.179 5.179 4.225 0.954 RESID 41 (F): CA 56.816 56.816 57.294 -0.478 RESID 41 (F): CB 41.614 41.614 41.296 0.318 RESID 41 (F): H 8.972 8.972 7.808 1.164 RESID 42 (Y): N 116.245 116.245 123.534 -7.289 RESID 42 (Y): HA 4.863 4.863 4.377 0.486 RESID 42 (Y): CA 56.522 56.522 56.628 -0.106 RESID 42 (Y): CB 41.597 41.597 41.529 0.068 RESID 42 (Y): H 9.607 9.607 8.487 1.120 RESID 43 (V): N 120.036 120.036 123.315 -3.279 RESID 43 (V): HA 4.697 4.697 4.154 0.543 RESID 43 (V): CA 61.821 61.821 61.531 0.290 RESID 43 (V): CB 33.676 33.676 31.987 1.689 RESID 43 (V): H 8.946 8.946 8.396 0.550 RESID 44 (L): N 128.688 128.688 128.736 -0.048 RESID 44 (L): HA 4.807 4.807 4.112 0.695 RESID 44 (L): CA 54.638 54.638 54.459 0.179 RESID 44 (L): CB 40.502 40.502 39.604 0.898 RESID 44 (L): H 8.904 8.904 8.055 0.849 RESID 45 (F): N 115.417 115.417 120.462 -5.045 RESID 45 (F): HA 5.997 5.997 5.216 0.781 RESID 45 (F): CA 55.167 55.167 54.557 0.610 RESID 45 (F): CB 43.712 43.712 42.392 1.321 RESID 45 (F): H 7.680 7.680 7.484 0.196 RESID 46 (E): N 119.543 119.543 121.401 -1.858 RESID 46 (E): HA 5.140 5.140 4.639 0.501 RESID 46 (E): CA 54.955 54.955 54.574 0.381 RESID 46 (E): CB 33.072 33.072 31.193 1.879 RESID 46 (E): H 9.210 9.210 8.621 0.589 RESID 47 (L): N 127.871 127.871 128.098 -0.227 RESID 47 (L): HA 5.695 5.695 4.524 1.171 RESID 47 (L): CA 53.073 53.073 54.578 -1.505 RESID 47 (L): CB 47.358 47.358 41.754 5.604 RESID 47 (L): H 9.138 9.138 8.659 0.479 RESID 48 (T): N 121.524 121.524 123.408 -1.884 RESID 48 (T): HA 5.631 5.631 4.546 1.085 RESID 48 (T): CA 61.022 61.022 61.839 -0.817 RESID 48 (T): CB 71.321 71.321 70.314 1.008 RESID 48 (T): H 9.346 9.346 8.328 1.018 RESID 49 (N): N 121.340 121.340 125.254 -3.914 RESID 49 (N): HA 4.899 4.899 4.770 0.129 RESID 49 (N): CA 51.532 51.532 52.363 -0.831 RESID 49 (N): CB 39.518 39.518 38.016 1.502 RESID 49 (N): H 7.464 7.464 9.076 -1.612 RESID 50 (T): N 117.728 117.728 118.006 -0.278 RESID 50 (T): HA 4.829 4.829 4.284 0.545 RESID 50 (T): CA 60.820 60.820 63.410 -2.590 RESID 50 (T): CB 67.094 67.094 68.825 -1.731 RESID 50 (T): H 8.412 8.412 8.191 0.221 RESID 51 (T): N 111.759 111.759 115.755 -3.996 RESID 51 (T): HA 4.811 4.811 4.241 0.570 RESID 51 (T): CA 61.545 61.545 62.366 -0.821 RESID 51 (T): CB 71.102 71.102 70.126 0.976 RESID 51 (T): H 7.893 7.893 7.511 0.382 RESID 52 (E): N 113.104 113.104 118.185 -5.081 RESID 52 (E): HA 4.293 4.293 4.490 -0.197 RESID 52 (E): CA 55.785 55.785 55.738 0.047 RESID 52 (E): CB 30.000 30.000 30.121 -0.121 RESID 52 (E): H 8.429 8.429 8.577 -0.148 RESID 53 (K): N 117.761 117.761 119.874 -2.113 RESID 53 (K): HA 4.734 4.734 4.564 0.170 RESID 53 (K): CA 54.257 54.257 55.356 -1.099 RESID 53 (K): CB 36.559 36.559 34.906 1.653 RESID 53 (K): H 8.082 8.082 7.644 0.438 RESID 54 (T): N 117.683 117.683 116.116 1.567 RESID 54 (T): HA 4.148 4.148 4.564 -0.416 RESID 54 (T): CA 64.263 64.263 61.994 2.269 RESID 54 (T): H 8.456 8.456 8.373 0.083 RESID 55 (Q): N 120.501 120.501 121.372 -0.871 RESID 55 (Q): HA 4.706 4.706 4.184 0.522 RESID 55 (Q): CA 53.329 53.329 55.794 -2.466 RESID 55 (Q): CB 31.772 31.772 29.056 2.716 RESID 55 (Q): H 7.808 7.808 7.937 -0.129 RESID 56 (N): N 119.770 119.770 116.368 3.402 RESID 56 (N): HA 4.758 4.758 4.871 -0.113 RESID 56 (N): CA 54.054 54.054 55.019 -0.965 RESID 56 (N): CB 40.984 40.984 38.843 2.141 RESID 56 (N): H 8.867 8.867 8.553 0.314 RESID 57 (I): N 126.827 126.827 117.559 9.268 RESID 57 (I): HA 3.194 3.194 4.261 -1.067 RESID 57 (I): CA 67.562 67.562 63.254 4.308 RESID 57 (I): CB 37.098 37.098 38.520 -1.422 RESID 57 (I): H 8.527 8.527 8.182 0.345 RESID 58 (Q): N 118.287 118.287 120.865 -2.578 RESID 58 (Q): HA 3.723 3.723 4.178 -0.455 RESID 58 (Q): CA 60.514 60.514 59.546 0.968 RESID 58 (Q): CB 27.790 27.790 28.480 -0.690 RESID 58 (Q): H 7.916 7.916 7.867 0.049 RESID 59 (L): N 115.970 115.970 117.933 -1.963 RESID 59 (L): HA 3.948 3.948 4.108 -0.160 RESID 59 (L): CA 57.705 57.705 57.177 0.528 RESID 59 (L): CB 41.181 41.181 41.958 -0.777 RESID 59 (L): H 8.114 8.114 8.237 -0.123 RESID 60 (M): N 118.876 118.876 117.183 1.693 RESID 60 (M): HA 3.433 3.433 4.105 -0.672 RESID 60 (M): CA 60.831 60.831 58.548 2.283 RESID 60 (M): CB 33.127 33.127 34.040 -0.913 RESID 60 (M): H 7.990 7.990 8.234 -0.244 RESID 61 (I): N 115.402 115.402 120.802 -5.400 RESID 61 (I): HA 3.458 3.458 3.893 -0.435 RESID 61 (I): CA 63.751 63.751 63.514 0.237 RESID 61 (I): CB 35.812 35.812 36.242 -0.430 RESID 61 (I): H 7.914 7.914 7.838 0.076 RESID 62 (Q): N 114.407 114.407 117.010 -2.603 RESID 62 (Q): HA 4.068 4.068 4.170 -0.102 RESID 62 (Q): CA 57.900 57.900 57.973 -0.073 RESID 62 (Q): CB 28.576 28.576 29.027 -0.451 RESID 62 (Q): H 7.890 7.890 7.843 0.047 RESID 63 (S): N 112.761 112.761 112.379 0.382 RESID 63 (S): HA 4.107 4.107 4.536 -0.429 RESID 63 (S): CA 61.235 61.235 57.867 3.368 RESID 63 (S): CB 63.320 63.320 63.640 -0.320 RESID 63 (S): H 7.570 7.570 8.021 -0.451 RESID 64 (F): N 117.901 117.901 118.665 -0.764 RESID 64 (F): HA 3.456 3.456 4.598 -1.142 RESID 64 (F): CA 63.826 63.826 58.853 4.973 RESID 64 (F): CB 40.647 40.647 41.228 -0.582 RESID 64 (F): H 7.456 7.456 7.417 0.039 RESID 65 (M): N 117.747 117.747 115.099 2.648 RESID 65 (M): HA 4.975 4.975 4.355 0.620 RESID 65 (M): CA 54.753 54.753 53.945 0.808 RESID 65 (M): CB 37.189 37.189 33.642 3.547 RESID 65 (M): H 8.172 8.172 7.474 0.698 RESID 66 (E): N 124.224 124.224 125.908 -1.684 RESID 66 (E): HA 4.351 4.351 4.392 -0.041 RESID 66 (E): CA 54.433 54.433 54.682 -0.249 RESID 66 (E): CB 33.294 33.294 30.100 3.194 RESID 66 (E): H 8.564 8.564 8.175 0.389 RESID 67 (V): N 126.029 126.029 124.708 1.321 RESID 67 (V): HA 4.434 4.434 3.966 0.468 RESID 67 (V): CA 60.792 60.792 61.859 -1.067 RESID 67 (V): CB 33.862 33.862 33.018 0.844 RESID 67 (V): H 7.974 7.974 7.443 0.531 RESID 68 (S): N 118.914 118.914 121.261 -2.347 RESID 68 (S): HA 5.135 5.135 5.000 0.135 RESID 68 (S): CA 57.455 57.455 57.358 0.097 RESID 68 (S): CB 67.691 67.691 65.377 2.314 RESID 68 (S): H 8.899 8.899 7.940 0.959 RESID 69 (Q): N 113.036 113.036 119.382 -6.346 RESID 69 (Q): HA 4.610 4.610 4.678 -0.068 RESID 69 (Q): CA 56.376 56.376 55.028 1.348 RESID 69 (Q): CB 35.685 35.685 33.967 1.718 RESID 69 (Q): H 8.287 8.287 8.181 0.106 RESID 70 (T): N 115.321 115.321 120.039 -4.718 RESID 70 (T): HA 4.510 4.510 4.091 0.419 RESID 70 (T): CA 62.228 62.228 64.184 -1.956 RESID 70 (T): CB 69.190 69.190 68.303 0.887 RESID 70 (T): H 8.393 8.393 8.754 -0.361 RESID 71 (V): N 124.536 124.536 125.596 -1.060 RESID 71 (V): HA 3.983 3.983 4.134 -0.151 RESID 71 (V): CA 61.379 61.379 63.402 -2.023 RESID 71 (V): CB 34.505 34.505 32.671 1.834 RESID 71 (V): H 8.716 8.716 8.313 0.403 RESID 72 (H): HA 4.253 4.253 4.722 -0.469 RESID 72 (H): CA 55.959 55.959 56.425 -0.466 RESID 72 (H): CB 27.537 27.537 29.686 -2.149 RESID 73 (G): N 101.723 101.723 107.193 -5.470 RESID 73 (G): CA 45.529 45.529 44.994 0.535 RESID 73 (G): H 8.407 8.407 8.155 0.252 RESID 74 (K): N 119.652 119.652 118.636 1.016 RESID 74 (K): HA 4.506 4.506 4.491 0.015 RESID 74 (K): CA 54.335 54.335 55.170 -0.835 RESID 74 (K): CB 35.167 35.167 35.509 -0.342 RESID 74 (K): H 7.594 7.594 7.673 -0.079 RESID 75 (A): N 126.103 126.103 126.237 -0.134 RESID 75 (A): HA 4.163 4.163 4.261 -0.098 RESID 75 (A): CA 52.616 52.616 53.181 -0.565 RESID 75 (A): CB 19.103 19.103 18.867 0.236 RESID 75 (A): H 8.461 8.461 8.627 -0.166 RESID 76 (Q): N 122.907 122.907 123.858 -0.951 RESID 76 (Q): HA 4.424 4.424 4.469 -0.045 RESID 76 (Q): CA 54.344 54.344 54.022 0.323 RESID 76 (Q): CB 31.224 31.224 31.792 -0.568 RESID 76 (Q): H 8.755 8.755 8.073 0.682 RESID 77 (N): N 123.222 123.222 123.120 0.102 RESID 77 (N): HA 4.631 4.631 4.474 0.157 RESID 77 (N): CA 53.665 53.665 53.499 0.166 RESID 77 (N): CB 37.800 37.800 37.991 -0.191 RESID 77 (N): H 8.604 8.604 8.826 -0.222 RESID 78 (L): N 120.379 120.379 125.438 -5.059 RESID 78 (L): HA 4.462 4.462 4.371 0.091 RESID 78 (L): CA 54.399 54.399 55.128 -0.729 RESID 78 (L): CB 40.109 40.109 41.250 -1.141 RESID 78 (L): H 8.385 8.385 8.300 0.085 RESID 79 (Q): N 119.736 119.736 122.088 -2.352 RESID 79 (Q): HA 4.351 4.351 4.809 -0.458 RESID 79 (Q): CA 54.189 54.189 53.230 0.959 RESID 79 (Q): CB 30.978 30.978 31.094 -0.116 RESID 79 (Q): H 9.012 9.012 7.812 1.200 RESID 80 (Y): N 121.366 121.366 121.812 -0.446 RESID 80 (Y): HA 4.407 4.407 4.653 -0.246 RESID 80 (Y): CA 57.706 57.706 59.714 -2.008 RESID 80 (Y): CB 39.071 39.071 38.784 0.287 RESID 80 (Y): H 8.108 8.108 8.813 -0.705 RESID 81 (A): N 130.881 130.881 129.997 0.884 RESID 81 (A): HA 4.293 4.293 4.628 -0.335 RESID 81 (A): CA 50.563 50.563 50.777 -0.214 RESID 81 (A): CB 20.178 20.178 21.045 -0.867 RESID 81 (A): H 7.087 7.087 7.455 -0.368 RESID 82 (V): N 121.155 121.155 120.134 1.021 RESID 82 (V): HA 3.621 3.621 4.352 -0.731 RESID 82 (V): CA 63.290 63.290 62.586 0.705 RESID 82 (V): CB 31.566 31.566 32.773 -1.207 RESID 82 (V): H 8.741 8.741 8.507 0.234 RESID 83 (L): N 126.312 126.312 120.747 5.565 RESID 83 (L): HA 4.675 4.675 4.811 -0.136 RESID 83 (L): CA 53.754 53.754 54.317 -0.563 RESID 83 (L): CB 45.358 45.358 44.795 0.563 RESID 83 (L): H 8.186 8.186 7.975 0.211 RESID 84 (T): N 111.971 111.971 111.797 0.174 RESID 84 (T): HA 4.271 4.271 4.168 0.103 RESID 84 (T): CA 61.429 61.429 64.884 -3.455 RESID 84 (T): CB 69.548 69.548 68.954 0.594 RESID 84 (T): H 8.562 8.562 8.422 0.140 RESID 85 (D): N 120.660 120.660 119.442 1.218 RESID 85 (D): HA 4.423 4.423 4.722 -0.299 RESID 85 (D): CA 53.912 53.912 54.404 -0.492 RESID 85 (D): CB 41.526 41.526 43.454 -1.928 RESID 85 (D): H 8.230 8.230 7.516 0.714 RESID 86 (S): N 111.879 111.879 116.766 -4.887 RESID 86 (S): HA 4.760 4.760 5.129 -0.369 RESID 86 (S): CA 55.841 55.841 54.310 1.531 RESID 86 (S): CB 65.439 65.439 64.888 0.551 RESID 86 (S): H 8.491 8.491 8.404 0.087 RESID 87 (P): HA 4.264 4.264 4.271 -0.007 RESID 87 (P): CA 63.136 63.136 63.915 -0.779 RESID 87 (P): CB 31.420 31.420 31.495 -0.075 RESID 88 (F): N 114.380 114.380 117.478 -3.098 RESID 88 (F): HA 4.850 4.850 4.701 0.149 RESID 88 (F): CA 55.237 55.237 55.367 -0.130 RESID 88 (F): CB 38.836 38.836 37.281 1.555 RESID 88 (F): H 7.530 7.530 7.229 0.301 RESID 89 (Q): N 120.034 120.034 121.868 -1.834 RESID 89 (Q): HA 3.508 3.508 3.962 -0.454 RESID 89 (Q): CA 59.421 59.421 59.194 0.227 RESID 89 (Q): CB 29.214 29.214 28.120 1.094 RESID 89 (Q): H 7.159 7.159 7.831 -0.672 RESID 90 (D): N 113.912 113.912 117.641 -3.729 RESID 90 (D): HA 4.191 4.191 4.470 -0.279 RESID 90 (D): CA 56.751 56.751 56.910 -0.159 RESID 90 (D): CB 39.127 39.127 40.776 -1.649 RESID 90 (D): H 8.613 8.613 8.724 -0.111 RESID 91 (K): N 117.511 117.511 118.791 -1.280 RESID 91 (K): HA 4.037 4.037 4.255 -0.218 RESID 91 (K): CA 58.560 58.560 57.946 0.614 RESID 91 (K): CB 34.402 34.402 32.729 1.673 RESID 91 (K): H 7.255 7.255 7.951 -0.696 RESID 92 (L): N 120.101 120.101 121.695 -1.594 RESID 92 (L): HA 4.192 4.192 4.073 0.119 RESID 92 (L): CA 57.164 57.164 57.718 -0.554 RESID 92 (L): CB 42.008 42.008 41.922 0.086 RESID 92 (L): H 8.073 8.073 7.682 0.391 RESID 93 (D): N 119.083 119.083 118.783 0.300 RESID 93 (D): HA 4.303 4.303 4.361 -0.058 RESID 93 (D): CA 56.796 56.796 57.012 -0.216 RESID 93 (D): CB 40.124 40.124 40.242 -0.118 RESID 93 (D): H 8.623 8.623 7.763 0.860 RESID 94 (R): N 114.229 114.229 118.930 -4.701 RESID 94 (R): HA 4.255 4.255 4.015 0.240 RESID 94 (R): CA 56.670 56.670 58.643 -1.973 RESID 94 (R): CB 29.763 29.763 29.344 0.419 RESID 94 (R): H 7.090 7.090 8.101 -1.011 RESID 95 (L): N 114.999 114.999 117.926 -2.927 RESID 95 (L): HA 3.867 3.867 4.095 -0.228 RESID 95 (L): CA 57.695 57.695 57.572 0.123 RESID 95 (L): CB 41.667 41.667 40.950 0.717 RESID 95 (L): H 7.586 7.586 7.637 -0.051 RESID 96 (A): N 114.369 114.369 117.570 -3.201 RESID 96 (A): HA 4.337 4.337 4.344 -0.007 RESID 96 (A): CA 51.941 51.941 51.559 0.382 RESID 96 (A): CB 19.587 19.587 18.633 0.954 RESID 96 (A): H 6.963 6.963 7.491 -0.528 RESID 97 (D): N 118.557 118.557 118.620 -0.063 RESID 97 (D): HA 4.720 4.720 4.854 -0.134 RESID 97 (D): CA 53.723 53.723 52.938 0.785 RESID 97 (D): CB 42.898 42.898 44.428 -1.530 RESID 97 (D): H 7.640 7.640 8.078 -0.438 RESID 98 (E): N 115.138 115.138 117.929 -2.791 RESID 98 (E): HA 4.932 4.932 4.713 0.219 RESID 98 (E): CA 54.499 54.499 56.232 -1.733 RESID 98 (E): CB 31.990 31.990 31.585 0.404 RESID 98 (E): H 8.202 8.202 8.453 -0.251 RESID 99 (I): N 117.154 117.154 116.460 0.694 RESID 99 (I): HA 4.581 4.581 4.481 0.100 RESID 99 (I): CA 58.233 58.233 59.324 -1.091 RESID 99 (I): CB 41.741 41.741 39.738 2.003 RESID 99 (I): H 9.169 9.169 7.939 1.230 RESID 100 (N): N 128.798 128.798 117.442 11.356 RESID 100 (N): HA 4.769 4.769 5.208 -0.439 RESID 100 (N): CA 52.778 52.778 50.441 2.337 RESID 100 (N): CB 37.750 37.750 39.449 -1.699 RESID 100 (N): H 9.529 9.529 8.758 0.771 RESID 101 (P): HA 3.880 3.880 4.912 -1.032 RESID 101 (P): CA 64.788 64.788 63.207 1.581 RESID 101 (P): CB 31.572 31.572 30.856 0.716 RESID 102 (G): N 113.286 113.286 114.495 -1.209 RESID 102 (G): CA 45.541 45.541 44.835 0.706 RESID 102 (G): H 9.296 9.296 8.520 0.776 RESID 103 (E): N 121.918 121.918 120.374 1.544 RESID 103 (E): HA 4.334 4.334 4.668 -0.334 RESID 103 (E): CA 56.048 56.048 54.639 1.409 RESID 103 (E): CB 32.046 32.046 32.010 0.036 RESID 103 (E): H 7.990 7.990 7.771 0.219 RESID 104 (T): N 117.994 117.994 119.260 -1.266 RESID 104 (T): HA 5.633 5.633 4.512 1.121 RESID 104 (T): CA 61.439 61.439 60.946 0.493 RESID 104 (T): CB 70.799 70.799 67.715 3.084 RESID 104 (T): H 8.274 8.274 8.384 -0.110 RESID 105 (I): N 121.147 121.147 124.634 -3.487 RESID 105 (I): HA 4.661 4.661 4.672 -0.011 RESID 105 (I): CA 57.957 57.957 59.014 -1.057 RESID 105 (I): CB 43.159 43.159 41.393 1.766 RESID 105 (I): H 9.287 9.287 7.641 1.646 RESID 106 (Q): N 120.172 120.172 116.561 3.611 RESID 106 (Q): HA 5.051 5.051 4.520 0.531 RESID 106 (Q): CA 54.356 54.356 53.911 0.445 RESID 106 (Q): CB 29.428 29.428 31.733 -2.304 RESID 106 (Q): H 8.187 8.187 8.131 0.056 RESID 107 (G): N 107.295 107.295 105.110 2.185 RESID 107 (G): CA 43.450 43.450 45.410 -1.960 RESID 107 (G): H 7.603 7.603 7.781 -0.178 RESID 108 (A): N 118.777 118.777 119.938 -1.161 RESID 108 (A): HA 5.381 5.381 4.475 0.906 RESID 108 (A): CA 50.255 50.255 50.657 -0.402 RESID 108 (A): CB 23.229 23.229 21.721 1.508 RESID 108 (A): H 7.070 7.070 7.696 -0.626 RESID 109 (Y): N 119.503 119.503 117.613 1.890 RESID 109 (Y): HA 4.974 4.974 4.695 0.279 RESID 109 (Y): CA 53.835 53.835 56.463 -2.628 RESID 109 (Y): CB 43.864 43.864 40.246 3.618 RESID 109 (Y): H 8.826 8.826 8.181 0.645 RESID 110 (P): HA 4.698 4.698 4.486 0.212 RESID 110 (P): CA 59.900 59.900 62.587 -2.688 RESID 110 (P): CB 32.590 32.590 32.796 -0.206 RESID 111 (Y): N 121.125 121.125 119.861 1.264 RESID 111 (Y): HA 4.635 4.635 5.198 -0.563 RESID 111 (Y): CA 56.766 56.766 56.161 0.605 RESID 111 (Y): CB 41.651 41.651 42.174 -0.523 RESID 111 (Y): H 8.549 8.549 7.669 0.880 RESID 112 (E): N 120.209 120.209 120.550 -0.341 RESID 112 (E): HA 4.053 4.053 4.320 -0.267 RESID 112 (E): CA 55.527 55.527 57.691 -2.164 RESID 112 (E): CB 30.690 30.690 30.177 0.513 RESID 112 (E): H 8.684 8.684 8.628 0.056 RESID 113 (F): N 120.239 120.239 124.697 -4.458 RESID 113 (F): HA 4.184 4.184 4.701 -0.517 RESID 113 (F): CA 61.112 61.112 57.217 3.895 RESID 113 (F): CB 39.856 39.856 39.667 0.189 RESID 113 (F): H 7.304 7.304 8.676 -1.372 RESID 114 (I): N 118.751 118.751 118.709 0.042 RESID 114 (I): HA 4.056 4.056 3.677 0.379 RESID 114 (I): CA 64.556 64.556 64.150 0.406 RESID 114 (I): CB 37.905 37.905 37.828 0.077 RESID 114 (I): H 8.087 8.087 8.078 0.009 RESID 115 (N): N 114.845 114.845 115.356 -0.511 RESID 115 (N): HA 4.717 4.717 4.605 0.112 RESID 115 (N): CA 52.000 52.000 52.565 -0.565 RESID 115 (N): CB 40.457 40.457 37.858 2.599 RESID 115 (N): H 8.469 8.469 8.379 0.090 RESID 116 (E): N 125.239 125.239 119.011 6.228 RESID 116 (E): HA 2.482 2.482 3.489 -1.007 RESID 116 (E): CA 57.294 57.294 57.974 -0.680 RESID 116 (E): CB 29.030 29.030 29.537 -0.507 RESID 116 (E): H 9.265 9.265 7.718 1.547 RESID 117 (N): N 115.333 115.333 115.959 -0.626 RESID 117 (N): HA 4.607 4.607 4.579 0.028 RESID 117 (N): CA 53.084 53.084 54.442 -1.358 RESID 117 (N): CB 39.189 39.189 38.623 0.566 RESID 117 (N): H 8.177 8.177 8.246 -0.069 RESID 118 (K): N 118.115 118.115 119.851 -1.736 RESID 118 (K): HA 4.720 4.720 4.570 0.150 RESID 118 (K): CA 52.858 52.858 53.322 -0.464 RESID 118 (K): CB 34.130 34.130 32.246 1.884 RESID 118 (K): H 7.131 7.131 7.576 -0.445 RESID 119 (P): HA 4.374 4.374 4.275 0.099 RESID 119 (P): CA 62.414 62.414 62.136 0.278 RESID 119 (P): CB 33.189 33.189 32.262 0.927 RESID 120 (V): N 121.881 121.881 122.415 -0.534 RESID 120 (V): HA 4.128 4.128 3.767 0.361 RESID 120 (V): CA 61.730 61.730 62.165 -0.435 RESID 120 (V): CB 33.590 33.590 30.130 3.460 RESID 120 (V): H 8.969 8.969 8.003 0.966 RESID 121 (H): N 124.718 124.718 129.389 -4.671 RESID 121 (H): HA 4.813 4.813 4.419 0.394 RESID 121 (H): CA 55.260 55.260 54.143 1.117 RESID 121 (H): CB 30.080 30.080 27.841 2.239 RESID 121 (H): H 8.936 8.936 8.157 0.779 RESID 122 (F): N 124.491 124.491 125.557 -1.066 RESID 122 (F): HA 4.387 4.387 4.456 -0.069 RESID 122 (F): CA 56.676 56.676 58.688 -2.012 RESID 122 (F): CB 41.204 41.204 39.166 2.038 RESID 122 (F): H 8.926 8.926 8.383 0.543 RESID 123 (K): N 120.406 120.406 121.825 -1.419 RESID 123 (K): HA 4.491 4.491 4.800 -0.309 RESID 123 (K): CA 54.386 54.386 54.906 -0.520 RESID 123 (K): CB 35.798 35.798 36.830 -1.032 RESID 123 (K): H 8.355 8.355 7.599 0.756 RESID 124 (F): N 120.066 120.066 116.387 3.679 RESID 124 (F): HA 5.526 5.526 4.867 0.659 RESID 124 (F): CA 56.522 56.522 56.704 -0.182 RESID 124 (F): CB 41.736 41.736 43.435 -1.699 RESID 124 (F): H 8.202 8.202 8.025 0.177 RESID 125 (R): N 120.944 120.944 122.614 -1.670 RESID 125 (R): HA 4.653 4.653 4.065 0.588 RESID 125 (R): CA 55.400 55.400 57.404 -2.004 RESID 125 (R): CB 33.254 33.254 29.830 3.424 RESID 125 (R): H 8.873 8.873 8.501 0.372 RESID 126 (D): N 110.695 110.695 125.610 -14.915 RESID 126 (D): HA 4.677 4.677 4.571 0.106 RESID 126 (D): H 8.204 8.204 8.431 -0.227 RESID 127 (R): HA 4.349 4.349 4.487 -0.138 RESID 127 (R): CA 54.368 54.368 55.551 -1.183 RESID 127 (R): CB 31.812 31.812 30.670 1.142 RESID 130 (S): N 111.054 111.054 114.817 -3.763 RESID 130 (S): HA 4.112 4.112 4.641 -0.529 RESID 130 (S): CA 58.364 58.364 58.359 0.005 RESID 130 (S): CB 63.493 63.493 64.158 -0.665 RESID 130 (S): H 7.687 7.687 8.089 -0.402 RESID 131 (L): HA 4.352 4.352 4.052 0.300 RESID 131 (L): CA 54.468 54.468 55.764 -1.296 RESID 131 (L): CB 41.982 41.982 39.716 2.266 RESID 132 (D): N 119.611 119.611 118.024 1.587 RESID 132 (D): HA 4.545 4.545 4.756 -0.211 RESID 132 (D): CA 54.078 54.078 52.327 1.751 RESID 132 (D): CB 42.334 42.334 39.252 3.082 RESID 132 (D): H 8.098 8.098 8.085 0.013 RESID 133 (E): HA 4.373 4.373 4.014 0.359 RESID 133 (E): CA 54.400 54.400 56.735 -2.335 RESID 133 (E): CB 29.351 29.351 28.199 1.152 RESID 134 (P): HA 4.324 4.324 4.806 -0.482 RESID 134 (P): CA 63.209 63.209 62.559 0.650 RESID 134 (P): CB 32.108 32.108 32.597 -0.489 RESID 135 (I): N 118.841 118.841 117.359 1.482 RESID 135 (I): HA 3.940 3.940 4.076 -0.136 RESID 135 (I): CA 61.885 61.885 61.493 0.392 RESID 135 (I): CB 39.231 39.231 39.000 0.231 RESID 135 (I): H 8.616 8.616 7.857 0.759 RESID 136 (A): N 116.964 116.964 118.841 -1.877 RESID 136 (A): HA 4.489 4.489 4.454 0.035 RESID 136 (A): CA 51.399 51.399 51.206 0.193 RESID 136 (A): CB 23.733 23.733 20.308 3.425 RESID 136 (A): H 7.498 7.498 7.574 -0.076 RESID 137 (S): N 111.352 111.352 112.745 -1.393 RESID 137 (S): HA 5.311 5.311 5.231 0.080 RESID 137 (S): CA 57.052 57.052 57.932 -0.880 RESID 137 (S): CB 66.300 66.300 65.698 0.602 RESID 137 (S): H 8.301 8.301 8.240 0.061 RESID 138 (E): N 120.270 120.270 121.942 -1.672 RESID 138 (E): HA 4.471 4.471 4.665 -0.194 RESID 138 (E): CA 56.529 56.529 55.491 1.038 RESID 138 (E): CB 34.325 34.325 33.157 1.168 RESID 138 (E): H 9.008 9.008 9.346 -0.338 RESID 139 (E): N 124.822 124.822 119.627 5.195 RESID 139 (E): HA 5.147 5.147 5.164 -0.017 RESID 139 (E): CA 54.777 54.777 55.110 -0.333 RESID 139 (E): CB 30.980 30.980 31.816 -0.836 RESID 139 (E): H 8.647 8.647 8.527 0.120 RESID 140 (I): N 124.822 124.822 122.960 1.862 RESID 140 (I): HA 4.233 4.233 4.410 -0.177 RESID 140 (I): CA 61.156 61.156 60.765 0.391 RESID 140 (I): CB 41.994 41.994 41.802 0.192 RESID 140 (I): H 9.209 9.209 8.291 0.918 RESID 141 (T): N 124.142 124.142 124.002 0.140 RESID 141 (T): HA 4.241 4.241 4.359 -0.118 RESID 141 (T): CA 62.843 62.843 62.080 0.763 RESID 141 (T): CB 68.621 68.621 67.528 1.093 RESID 141 (T): H 8.659 8.659 8.510 0.149 RESID 142 (I): N 129.932 129.932 126.995 2.937 RESID 142 (I): HA 3.894 3.894 4.057 -0.163 RESID 142 (I): CA 61.555 61.555 62.314 -0.759 RESID 142 (I): CB 37.917 37.917 37.723 0.194 RESID 142 (I): H 8.761 8.761 7.681 1.080 N HA C CA CB H RESID 3 (E): 0.891 -0.234 ----- 0.754 -0.329 0.537 RESID 4 (V): -0.263 -0.156 ----- -0.050 0.714 -0.146 RESID 5 (L): 3.906 0.096 ----- -0.509 0.478 0.105 RESID 6 (A): 3.846 0.172 ----- -1.915 0.311 -0.261 RESID 7 (T): 7.757 -0.170 ----- -0.222 1.018 0.417 RESID 8 (S): -0.168 -0.207 ----- 0.078 0.277 -0.327 RESID 9 (I): 1.049 -0.231 ----- -0.370 0.806 0.490 RESID 10 (G): -0.420 ----- ----- 0.506 ----- -0.041 RESID 11 (T): -0.006 -0.055 ----- -1.880 1.319 0.734 RESID 12 (Y): -4.453 -0.278 ----- 0.186 1.474 -0.220 RESID 13 (E): -1.136 -0.123 ----- -1.066 0.459 -0.482 RESID 14 (N): 6.111 -0.381 ----- 0.404 -0.650 0.478 RESID 15 (R): -4.718 -0.214 ----- -0.272 -1.392 0.121 RESID 16 (T): -0.111 0.379 ----- -0.258 -0.997 -0.661 RESID 17 (L): 2.332 -0.234 ----- -0.976 0.925 1.141 RESID 18 (L): 0.075 0.302 ----- 0.038 0.720 0.637 RESID 19 (V): -4.002 0.069 ----- -2.433 -0.104 0.630 RESID 20 (P): ----- -0.447 ----- 1.960 -0.581 ----- RESID 21 (D): ----- -0.455 ----- 0.167 0.562 ----- RESID 22 (G): 2.554 ----- ----- 2.389 ----- -0.220 RESID 23 (R): -4.689 0.516 ----- -2.859 1.589 0.064 RESID 24 (L): 3.463 0.490 ----- -0.682 1.572 1.348 RESID 25 (A): 7.394 0.652 ----- -1.877 1.360 1.040 RESID 26 (L): -4.165 0.283 ----- -1.414 -0.931 0.614 RESID 27 (T): -0.816 -0.217 ----- 0.400 -1.356 0.429 RESID 28 (A): -4.211 -0.092 ----- 0.400 2.781 0.263 RESID 29 (L): -5.883 1.327 ----- -1.503 1.620 -0.042 RESID 30 (H): -3.548 0.213 ----- -0.598 1.271 0.352 RESID 31 (K): 2.590 0.232 ----- 1.746 0.075 0.639 RESID 32 (G): 0.824 ----- ----- 2.205 ----- 0.385 RESID 33 (K): -0.017 0.445 ----- -0.074 1.087 -0.354 RESID 34 (D): 3.523 -0.151 ----- -0.230 -1.381 1.053 RESID 35 (Y): -0.355 0.117 ----- -0.367 -0.195 0.874 RESID 36 (Q): 0.117 -0.213 ----- -0.842 0.795 0.546 RESID 37 (G): -1.223 ----- ----- -0.620 ----- -0.175 RESID 38 (K): 4.550 -0.088 ----- -2.300 0.741 0.594 RESID 39 (P): ----- 0.070 ----- 0.403 2.584 ----- RESID 40 (M): -3.371 0.352 ----- -1.804 -6.484 0.673 RESID 41 (F): -8.735 0.954 ----- -0.478 0.318 1.164 RESID 42 (Y): -7.289 0.486 ----- -0.106 0.068 1.120 RESID 43 (V): -3.279 0.543 ----- 0.290 1.689 0.550 RESID 44 (L): -0.048 0.695 ----- 0.179 0.898 0.849 RESID 45 (F): -5.045 0.781 ----- 0.610 1.321 0.196 RESID 46 (E): -1.858 0.501 ----- 0.381 1.879 0.589 RESID 47 (L): -0.227 1.171 ----- -1.505 5.604 0.479 RESID 48 (T): -1.884 1.085 ----- -0.817 1.008 1.018 RESID 49 (N): -3.914 0.129 ----- -0.831 1.502 -1.612 RESID 50 (T): -0.278 0.545 ----- -2.590 -1.731 0.221 RESID 51 (T): -3.996 0.570 ----- -0.821 0.976 0.382 RESID 52 (E): -5.081 -0.197 ----- 0.047 -0.121 -0.148 RESID 53 (K): -2.113 0.170 ----- -1.099 1.653 0.438 RESID 54 (T): 1.567 -0.416 ----- 2.269 ----- 0.083 RESID 55 (Q): -0.871 0.522 ----- -2.466 2.716 -0.129 RESID 56 (N): 3.402 -0.113 ----- -0.965 2.141 0.314 RESID 57 (I): 9.268 -1.067 ----- 4.308 -1.422 0.345 RESID 58 (Q): -2.578 -0.455 ----- 0.968 -0.690 0.049 RESID 59 (L): -1.963 -0.160 ----- 0.528 -0.777 -0.123 RESID 60 (M): 1.693 -0.672 ----- 2.283 -0.913 -0.244 RESID 61 (I): -5.400 -0.435 ----- 0.237 -0.430 0.076 RESID 62 (Q): -2.603 -0.102 ----- -0.073 -0.451 0.047 RESID 63 (S): 0.382 -0.429 ----- 3.368 -0.320 -0.451 RESID 64 (F): -0.764 -1.142 ----- 4.973 -0.582 0.039 RESID 65 (M): 2.648 0.620 ----- 0.808 3.547 0.698 RESID 66 (E): -1.684 -0.041 ----- -0.249 3.194 0.389 RESID 67 (V): 1.321 0.468 ----- -1.067 0.844 0.531 RESID 68 (S): -2.347 0.135 ----- 0.097 2.314 0.959 RESID 69 (Q): -6.346 -0.068 ----- 1.348 1.718 0.106 RESID 70 (T): -4.718 0.419 ----- -1.956 0.887 -0.361 RESID 71 (V): -1.060 -0.151 ----- -2.023 1.834 0.403 RESID 72 (H): ----- -0.469 ----- -0.466 -2.149 ----- RESID 73 (G): -5.470 ----- ----- 0.535 ----- 0.252 RESID 74 (K): 1.016 0.015 ----- -0.835 -0.342 -0.079 RESID 75 (A): -0.134 -0.098 ----- -0.565 0.236 -0.166 RESID 76 (Q): -0.951 -0.045 ----- 0.323 -0.568 0.682 RESID 77 (N): 0.102 0.157 ----- 0.166 -0.191 -0.222 RESID 78 (L): -5.059 0.091 ----- -0.729 -1.141 0.085 RESID 79 (Q): -2.352 -0.458 ----- 0.959 -0.116 1.200 RESID 80 (Y): -0.446 -0.246 ----- -2.008 0.287 -0.705 RESID 81 (A): 0.884 -0.335 ----- -0.214 -0.867 -0.368 RESID 82 (V): 1.021 -0.731 ----- 0.705 -1.207 0.234 RESID 83 (L): 5.565 -0.136 ----- -0.563 0.563 0.211 RESID 84 (T): 0.174 0.103 ----- -3.455 0.594 0.140 RESID 85 (D): 1.218 -0.299 ----- -0.492 -1.928 0.714 RESID 86 (S): -4.887 -0.369 ----- 1.531 0.551 0.087 RESID 87 (P): ----- -0.007 ----- -0.779 -0.075 ----- RESID 88 (F): -3.098 0.149 ----- -0.130 1.555 0.301 RESID 89 (Q): -1.834 -0.454 ----- 0.227 1.094 -0.672 RESID 90 (D): -3.729 -0.279 ----- -0.159 -1.649 -0.111 RESID 91 (K): -1.280 -0.218 ----- 0.614 1.673 -0.696 RESID 92 (L): -1.594 0.119 ----- -0.554 0.086 0.391 RESID 93 (D): 0.300 -0.058 ----- -0.216 -0.118 0.860 RESID 94 (R): -4.701 0.240 ----- -1.973 0.419 -1.011 RESID 95 (L): -2.927 -0.228 ----- 0.123 0.717 -0.051 RESID 96 (A): -3.201 -0.007 ----- 0.382 0.954 -0.528 RESID 97 (D): -0.063 -0.134 ----- 0.785 -1.530 -0.438 RESID 98 (E): -2.791 0.219 ----- -1.733 0.404 -0.251 RESID 99 (I): 0.694 0.100 ----- -1.091 2.003 1.230 RESID 100 (N): 11.356 -0.439 ----- 2.337 -1.699 0.771 RESID 101 (P): ----- -1.032 ----- 1.581 0.716 ----- RESID 102 (G): -1.209 ----- ----- 0.706 ----- 0.776 RESID 103 (E): 1.544 -0.334 ----- 1.409 0.036 0.219 RESID 104 (T): -1.266 1.121 ----- 0.493 3.084 -0.110 RESID 105 (I): -3.487 -0.011 ----- -1.057 1.766 1.646 RESID 106 (Q): 3.611 0.531 ----- 0.445 -2.304 0.056 RESID 107 (G): 2.185 ----- ----- -1.960 ----- -0.178 RESID 108 (A): -1.161 0.906 ----- -0.402 1.508 -0.626 RESID 109 (Y): 1.890 0.279 ----- -2.628 3.618 0.645 RESID 110 (P): ----- 0.212 ----- -2.688 -0.206 ----- RESID 111 (Y): 1.264 -0.563 ----- 0.605 -0.523 0.880 RESID 112 (E): -0.341 -0.267 ----- -2.164 0.513 0.056 RESID 113 (F): -4.458 -0.517 ----- 3.895 0.189 -1.372 RESID 114 (I): 0.042 0.379 ----- 0.406 0.077 0.009 RESID 115 (N): -0.511 0.112 ----- -0.565 2.599 0.090 RESID 116 (E): 6.228 -1.007 ----- -0.680 -0.507 1.547 RESID 117 (N): -0.626 0.028 ----- -1.358 0.566 -0.069 RESID 118 (K): -1.736 0.150 ----- -0.464 1.884 -0.445 RESID 119 (P): ----- 0.099 ----- 0.278 0.927 ----- RESID 120 (V): -0.534 0.361 ----- -0.435 3.460 0.966 RESID 121 (H): -4.671 0.394 ----- 1.117 2.239 0.779 RESID 122 (F): -1.066 -0.069 ----- -2.012 2.038 0.543 RESID 123 (K): -1.419 -0.309 ----- -0.520 -1.032 0.756 RESID 124 (F): 3.679 0.659 ----- -0.182 -1.699 0.177 RESID 125 (R): -1.670 0.588 ----- -2.004 3.424 0.372 RESID 126 (D): -14.915 0.106 ----- ----- ----- -0.227 RESID 127 (R): ----- -0.138 ----- -1.183 1.142 ----- RESID 130 (S): -3.763 -0.529 ----- 0.005 -0.665 -0.402 RESID 131 (L): ----- 0.300 ----- -1.296 2.266 ----- RESID 132 (D): 1.587 -0.211 ----- 1.751 3.082 0.013 RESID 133 (E): ----- 0.359 ----- -2.335 1.152 ----- RESID 134 (P): ----- -0.482 ----- 0.650 -0.489 ----- RESID 135 (I): 1.482 -0.136 ----- 0.392 0.231 0.759 RESID 136 (A): -1.877 0.035 ----- 0.193 3.425 -0.076 RESID 137 (S): -1.393 0.080 ----- -0.880 0.602 0.061 RESID 138 (E): -1.672 -0.194 ----- 1.038 1.168 -0.338 RESID 139 (E): 5.195 -0.017 ----- -0.333 -0.836 0.120 RESID 140 (I): 1.862 -0.177 ----- 0.391 0.192 0.918 RESID 141 (T): 0.140 -0.118 ----- 0.763 1.093 0.149 RESID 142 (I): 2.937 -0.163 ----- -0.759 0.194 1.080 DATA CS_STAT_INFO N RMS: 3.627 ppm Count: 126 Average Difference: 0.656 +/- 3.581 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 132 Average Difference: -0.021 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 138 Average Difference: 0.186 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 130 Average Difference: -0.552 +/- 1.526 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 126 Average Difference: -0.237 +/- 0.564 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.765 -0.270 RESID 2 (D): CA 54.610 54.610 54.782 -0.172 RESID 2 (D): CB 41.142 41.142 41.755 -0.613 RESID 3 (E): N 120.353 120.353 120.390 -0.037 RESID 3 (E): HA 4.120 4.120 4.132 -0.012 RESID 3 (E): CA 56.797 56.797 56.542 0.255 RESID 3 (E): CB 30.364 30.364 29.609 0.755 RESID 3 (E): H 8.438 8.438 8.383 0.055 RESID 4 (V): N 120.733 120.733 120.906 -0.173 RESID 4 (V): HA 3.930 3.930 3.933 -0.003 RESID 4 (V): CA 62.266 62.266 63.135 -0.869 RESID 4 (V): CB 32.737 32.737 32.462 0.275 RESID 4 (V): H 8.157 8.157 8.219 -0.062 RESID 5 (L): N 125.359 125.359 125.982 -0.623 RESID 5 (L): HA 4.253 4.253 4.647 -0.395 RESID 5 (L): CA 54.692 54.692 54.088 0.604 RESID 5 (L): CB 42.510 42.510 43.163 -0.653 RESID 5 (L): H 8.214 8.214 8.305 -0.091 RESID 6 (A): N 124.193 124.193 123.947 0.246 RESID 6 (A): HA 4.239 4.239 4.001 0.238 RESID 6 (A): CA 52.477 52.477 52.839 -0.362 RESID 6 (A): CB 19.385 19.385 17.694 1.691 RESID 6 (A): H 8.256 8.256 8.988 -0.732 RESID 7 (T): N 111.422 111.422 110.798 0.624 RESID 7 (T): HA 4.218 4.218 3.851 0.367 RESID 7 (T): CA 61.477 61.477 63.251 -1.774 RESID 7 (T): CB 69.698 69.698 67.258 2.440 RESID 7 (T): H 7.925 7.925 8.295 -0.370 RESID 8 (S): N 116.615 116.615 112.779 3.836 RESID 8 (S): HA 4.415 4.415 4.050 0.365 RESID 8 (S): CA 58.044 58.044 59.924 -1.880 RESID 8 (S): CB 63.794 63.794 62.715 1.079 RESID 8 (S): H 8.149 8.149 8.126 0.023 RESID 9 (I): N 120.442 120.442 119.294 1.148 RESID 9 (I): HA 4.077 4.077 4.255 -0.178 RESID 9 (I): CA 61.296 61.296 61.245 0.051 RESID 9 (I): CB 39.032 39.032 38.450 0.582 RESID 9 (I): H 8.089 8.089 8.067 0.022 RESID 10 (G): N 108.657 108.657 107.156 1.501 RESID 10 (G): CA 45.422 45.422 44.495 0.927 RESID 10 (G): H 8.076 8.076 8.031 0.045 RESID 11 (T): N 110.380 110.380 110.676 -0.296 RESID 11 (T): HA 4.481 4.481 4.618 -0.137 RESID 11 (T): CA 60.114 60.114 62.280 -2.166 RESID 11 (T): CB 72.694 72.694 71.343 1.351 RESID 11 (T): H 8.485 8.485 7.760 0.725 RESID 12 (Y): N 121.121 121.121 126.484 -5.363 RESID 12 (Y): HA 5.113 5.113 5.156 -0.043 RESID 12 (Y): CA 56.585 56.585 56.728 -0.143 RESID 12 (Y): CB 41.380 41.380 40.014 1.367 RESID 12 (Y): H 8.371 8.371 8.700 -0.329 RESID 13 (E): N 123.546 123.546 124.249 -0.703 RESID 13 (E): HA 3.980 3.980 4.246 -0.266 RESID 13 (E): CA 54.655 54.655 56.069 -1.415 RESID 13 (E): CB 32.322 32.322 31.812 0.510 RESID 13 (E): H 7.606 7.606 8.441 -0.835 RESID 14 (N): N 122.345 122.345 115.946 6.399 RESID 14 (N): HA 4.042 4.042 4.293 -0.251 RESID 14 (N): CA 54.164 54.164 53.763 0.402 RESID 14 (N): CB 37.106 37.106 37.167 -0.061 RESID 14 (N): H 9.101 9.101 8.820 0.281 RESID 15 (R): N 109.965 109.965 114.556 -4.591 RESID 15 (R): HA 3.663 3.663 3.737 -0.074 RESID 15 (R): CA 56.613 56.613 56.974 -0.361 RESID 15 (R): CB 27.468 27.468 28.741 -1.273 RESID 15 (R): H 8.341 8.341 8.339 0.002 RESID 16 (T): N 111.186 111.186 111.872 -0.686 RESID 16 (T): HA 4.854 4.854 4.429 0.425 RESID 16 (T): CA 61.606 61.606 61.572 0.034 RESID 16 (T): CB 70.614 70.614 72.339 -1.725 RESID 16 (T): H 6.798 6.798 7.279 -0.481 RESID 17 (L): N 130.576 130.576 125.755 4.821 RESID 17 (L): HA 4.786 4.786 5.315 -0.529 RESID 17 (L): CA 53.360 53.360 52.807 0.553 RESID 17 (L): CB 45.303 45.303 45.910 -0.607 RESID 17 (L): H 9.474 9.474 7.952 1.522 RESID 18 (L): N 128.353 128.353 122.049 6.304 RESID 18 (L): HA 4.814 4.814 4.631 0.183 RESID 18 (L): CA 54.527 54.527 53.868 0.659 RESID 18 (L): CB 44.038 44.038 45.406 -1.368 RESID 18 (L): H 8.818 8.818 8.169 0.649 RESID 19 (V): N 117.630 117.630 119.647 -2.017 RESID 19 (V): HA 4.723 4.723 4.736 -0.013 RESID 19 (V): CA 58.097 58.097 57.973 0.124 RESID 19 (V): CB 33.060 33.060 32.261 0.799 RESID 19 (V): H 8.453 8.453 7.706 0.747 RESID 20 (P): HA 4.052 4.052 4.458 -0.406 RESID 20 (P): CA 66.244 66.244 64.453 1.791 RESID 20 (P): CB 31.738 31.738 31.972 -0.234 RESID 21 (D): HA 4.315 4.315 4.955 -0.640 RESID 21 (D): CA 54.850 54.850 53.477 1.373 RESID 21 (D): CB 42.022 42.022 41.511 0.511 RESID 22 (G): N 106.832 106.832 107.053 -0.221 RESID 22 (G): CA 47.252 47.252 45.511 1.741 RESID 22 (G): H 7.496 7.496 7.618 -0.122 RESID 23 (R): N 115.061 115.061 120.111 -5.050 RESID 23 (R): HA 5.346 5.346 4.451 0.895 RESID 23 (R): CA 52.996 52.996 56.239 -3.243 RESID 23 (R): CB 34.254 34.254 31.940 2.314 RESID 23 (R): H 7.883 7.883 8.060 -0.177 RESID 24 (L): N 127.899 127.899 125.563 2.336 RESID 24 (L): HA 5.380 5.380 4.783 0.597 RESID 24 (L): CA 53.067 53.067 54.181 -1.114 RESID 24 (L): CB 45.975 45.975 44.909 1.066 RESID 24 (L): H 9.178 9.178 8.338 0.840 RESID 25 (A): N 128.627 128.627 119.403 9.224 RESID 25 (A): HA 5.253 5.253 4.353 0.900 RESID 25 (A): CA 49.903 49.903 51.569 -1.666 RESID 25 (A): CB 21.479 21.479 21.157 0.322 RESID 25 (A): H 9.285 9.285 8.175 1.110 RESID 26 (L): N 122.462 122.462 125.077 -2.615 RESID 26 (L): HA 4.721 4.721 4.510 0.211 RESID 26 (L): CA 54.460 54.460 54.322 0.138 RESID 26 (L): CB 40.440 40.440 39.312 1.128 RESID 26 (L): H 8.780 8.780 8.653 0.127 RESID 27 (T): N 118.381 118.381 117.281 1.100 RESID 27 (T): HA 4.003 4.003 4.193 -0.190 RESID 27 (T): CA 63.523 63.523 63.354 0.169 RESID 27 (T): CB 68.499 68.499 69.771 -1.272 RESID 27 (T): H 8.890 8.890 8.124 0.766 RESID 28 (A): N 119.157 119.157 123.166 -4.009 RESID 28 (A): HA 4.245 4.245 4.274 -0.029 RESID 28 (A): CA 52.520 52.520 52.121 0.399 RESID 28 (A): CB 22.603 22.603 19.665 2.938 RESID 28 (A): H 7.552 7.552 7.299 0.253 RESID 29 (L): N 118.420 118.420 124.112 -5.692 RESID 29 (L): HA 5.486 5.486 4.122 1.364 RESID 29 (L): CA 53.939 53.939 55.349 -1.410 RESID 29 (L): CB 44.287 44.287 42.395 1.892 RESID 29 (L): H 8.008 8.008 7.990 0.018 RESID 30 (H): N 117.771 117.771 122.064 -4.293 RESID 30 (H): HA 5.233 5.233 4.911 0.322 RESID 30 (H): CA 54.100 54.100 54.358 -0.258 RESID 30 (H): CB 34.595 34.595 32.882 1.713 RESID 30 (H): H 8.579 8.579 8.331 0.248 RESID 31 (K): N 125.291 125.291 120.953 4.338 RESID 31 (K): HA 4.822 4.822 4.055 0.767 RESID 31 (K): CA 57.744 57.744 55.707 2.037 RESID 31 (K): CB 34.158 34.158 33.875 0.283 RESID 31 (K): H 9.542 9.542 8.671 0.871 RESID 32 (G): N 110.657 110.657 106.435 4.222 RESID 32 (G): CA 46.179 46.179 44.952 1.227 RESID 32 (G): H 8.734 8.734 7.606 1.128 RESID 33 (K): N 119.230 119.230 119.909 -0.679 RESID 33 (K): HA 5.120 5.120 4.694 0.426 RESID 33 (K): CA 54.426 54.426 54.869 -0.443 RESID 33 (K): CB 37.121 37.121 35.135 1.986 RESID 33 (K): H 7.886 7.886 8.202 -0.316 RESID 34 (D): N 121.332 121.332 120.148 1.184 RESID 34 (D): HA 4.546 4.546 4.720 -0.174 RESID 34 (D): CA 52.177 52.177 51.880 0.297 RESID 34 (D): CB 40.827 40.827 42.330 -1.503 RESID 34 (D): H 9.153 9.153 8.129 1.024 RESID 35 (Y): N 115.225 115.225 115.526 -0.301 RESID 35 (Y): HA 4.448 4.448 4.333 0.115 RESID 35 (Y): CA 59.552 59.552 59.622 -0.070 RESID 35 (Y): CB 37.710 37.710 37.856 -0.146 RESID 35 (Y): H 8.833 8.833 7.810 1.023 RESID 36 (Q): N 119.307 119.307 119.082 0.225 RESID 36 (Q): HA 4.226 4.226 4.423 -0.197 RESID 36 (Q): CA 54.111 54.111 55.260 -1.149 RESID 36 (Q): CB 29.617 29.617 29.009 0.608 RESID 36 (Q): H 7.969 7.969 7.719 0.250 RESID 37 (G): N 107.990 107.990 108.484 -0.494 RESID 37 (G): CA 45.817 45.817 46.286 -0.469 RESID 37 (G): H 8.183 8.183 8.298 -0.115 RESID 38 (K): N 122.006 122.006 117.432 4.574 RESID 38 (K): HA 4.465 4.465 4.554 -0.089 RESID 38 (K): CA 54.404 54.404 56.821 -2.417 RESID 38 (K): CB 34.126 34.126 33.455 0.671 RESID 38 (K): H 8.644 8.644 7.818 0.826 RESID 39 (P): HA 4.705 4.705 4.582 0.123 RESID 39 (P): CA 63.889 63.889 63.484 0.405 RESID 39 (P): CB 32.917 32.917 30.451 2.466 RESID 40 (M): N 119.492 119.492 122.905 -3.413 RESID 40 (M): HA 4.768 4.768 4.434 0.334 RESID 40 (M): CA 53.101 53.101 55.198 -2.097 RESID 40 (M): CB 30.509 30.509 36.536 -6.027 RESID 40 (M): H 8.782 8.782 8.056 0.726 RESID 41 (F): N 111.715 111.715 121.803 -10.088 RESID 41 (F): HA 5.179 5.179 3.997 1.182 RESID 41 (F): CA 56.816 56.816 56.837 -0.021 RESID 41 (F): CB 41.614 41.614 42.082 -0.468 RESID 41 (F): H 8.972 8.972 8.024 0.948 RESID 42 (Y): N 116.245 116.245 121.230 -4.985 RESID 42 (Y): HA 4.863 4.863 4.263 0.600 RESID 42 (Y): CA 56.522 56.522 55.241 1.281 RESID 42 (Y): CB 41.597 41.597 41.095 0.502 RESID 42 (Y): H 9.607 9.607 7.753 1.854 RESID 43 (V): N 120.036 120.036 123.593 -3.557 RESID 43 (V): HA 4.697 4.697 4.267 0.430 RESID 43 (V): CA 61.821 61.821 61.210 0.611 RESID 43 (V): CB 33.676 33.676 32.684 0.993 RESID 43 (V): H 8.946 8.946 8.603 0.343 RESID 44 (L): N 128.688 128.688 130.939 -2.251 RESID 44 (L): HA 4.807 4.807 4.348 0.459 RESID 44 (L): CA 54.638 54.638 54.462 0.176 RESID 44 (L): CB 40.502 40.502 39.387 1.115 RESID 44 (L): H 8.904 8.904 7.834 1.070 RESID 45 (F): N 115.417 115.417 121.194 -5.777 RESID 45 (F): HA 5.997 5.997 5.505 0.492 RESID 45 (F): CA 55.167 55.167 54.474 0.693 RESID 45 (F): CB 43.712 43.712 42.930 0.782 RESID 45 (F): H 7.680 7.680 8.307 -0.627 RESID 46 (E): N 119.543 119.543 122.349 -2.806 RESID 46 (E): HA 5.140 5.140 4.674 0.466 RESID 46 (E): CA 54.955 54.955 54.370 0.585 RESID 46 (E): CB 33.072 33.072 31.024 2.048 RESID 46 (E): H 9.210 9.210 8.788 0.422 RESID 47 (L): N 127.871 127.871 126.778 1.093 RESID 47 (L): HA 5.695 5.695 4.722 0.973 RESID 47 (L): CA 53.073 53.073 54.694 -1.621 RESID 47 (L): CB 47.358 47.358 42.141 5.217 RESID 47 (L): H 9.138 9.138 8.384 0.754 RESID 48 (T): N 121.524 121.524 124.281 -2.757 RESID 48 (T): HA 5.631 5.631 4.472 1.159 RESID 48 (T): CA 61.022 61.022 62.134 -1.112 RESID 48 (T): CB 71.321 71.321 69.178 2.143 RESID 48 (T): H 9.346 9.346 8.373 0.973 RESID 49 (N): N 121.340 121.340 125.761 -4.421 RESID 49 (N): HA 4.899 4.899 4.563 0.336 RESID 49 (N): CA 51.532 51.532 53.616 -2.084 RESID 49 (N): CB 39.518 39.518 38.659 0.859 RESID 49 (N): H 7.464 7.464 8.796 -1.332 RESID 50 (T): N 117.728 117.728 122.375 -4.647 RESID 50 (T): HA 4.829 4.829 4.332 0.497 RESID 50 (T): CA 60.820 60.820 62.481 -1.661 RESID 50 (T): CB 67.094 67.094 69.236 -2.142 RESID 50 (T): H 8.412 8.412 8.482 -0.070 RESID 51 (T): N 111.759 111.759 116.353 -4.594 RESID 51 (T): HA 4.811 4.811 4.308 0.503 RESID 51 (T): CA 61.545 61.545 62.143 -0.598 RESID 51 (T): CB 71.102 71.102 70.334 0.768 RESID 51 (T): H 7.893 7.893 7.695 0.198 RESID 52 (E): N 113.104 113.104 118.799 -5.695 RESID 52 (E): HA 4.293 4.293 4.504 -0.211 RESID 52 (E): CA 55.785 55.785 55.637 0.148 RESID 52 (E): CB 30.000 30.000 30.029 -0.029 RESID 52 (E): H 8.429 8.429 8.556 -0.127 RESID 53 (K): N 117.761 117.761 120.084 -2.323 RESID 53 (K): HA 4.734 4.734 4.557 0.177 RESID 53 (K): CA 54.257 54.257 55.396 -1.139 RESID 53 (K): CB 36.559 36.559 34.388 2.171 RESID 53 (K): H 8.082 8.082 7.525 0.557 RESID 54 (T): N 117.683 117.683 115.239 2.444 RESID 54 (T): HA 4.148 4.148 4.511 -0.363 RESID 54 (T): CA 64.263 64.263 61.743 2.520 RESID 54 (T): H 8.456 8.456 8.388 0.068 RESID 55 (Q): N 120.501 120.501 120.918 -0.417 RESID 55 (Q): HA 4.706 4.706 4.118 0.588 RESID 55 (Q): CA 53.329 53.329 56.496 -3.167 RESID 55 (Q): CB 31.772 31.772 29.259 2.513 RESID 55 (Q): H 7.808 7.808 7.886 -0.078 RESID 56 (N): N 119.770 119.770 115.401 4.369 RESID 56 (N): HA 4.758 4.758 4.928 -0.170 RESID 56 (N): CA 54.054 54.054 54.962 -0.908 RESID 56 (N): CB 40.984 40.984 39.005 1.978 RESID 56 (N): H 8.867 8.867 8.444 0.423 RESID 57 (I): N 126.827 126.827 117.240 9.587 RESID 57 (I): HA 3.194 3.194 4.287 -1.093 RESID 57 (I): CA 67.562 67.562 63.490 4.072 RESID 57 (I): CB 37.098 37.098 38.962 -1.864 RESID 57 (I): H 8.527 8.527 8.207 0.320 RESID 58 (Q): N 118.287 118.287 121.546 -3.259 RESID 58 (Q): HA 3.723 3.723 4.204 -0.481 RESID 58 (Q): CA 60.514 60.514 59.210 1.304 RESID 58 (Q): CB 27.790 27.790 27.975 -0.185 RESID 58 (Q): H 7.916 7.916 7.910 0.006 RESID 59 (L): N 115.970 115.970 118.089 -2.119 RESID 59 (L): HA 3.948 3.948 4.000 -0.052 RESID 59 (L): CA 57.705 57.705 56.945 0.760 RESID 59 (L): CB 41.181 41.181 41.790 -0.609 RESID 59 (L): H 8.114 8.114 8.290 -0.176 RESID 60 (M): N 118.876 118.876 114.669 4.207 RESID 60 (M): HA 3.433 3.433 3.970 -0.537 RESID 60 (M): CA 60.831 60.831 57.977 2.854 RESID 60 (M): CB 33.127 33.127 33.682 -0.555 RESID 60 (M): H 7.990 7.990 7.914 0.076 RESID 61 (I): N 115.402 115.402 120.699 -5.297 RESID 61 (I): HA 3.458 3.458 3.766 -0.308 RESID 61 (I): CA 63.751 63.751 64.076 -0.325 RESID 61 (I): CB 35.812 35.812 36.465 -0.653 RESID 61 (I): H 7.914 7.914 7.623 0.291 RESID 62 (Q): N 114.407 114.407 116.560 -2.153 RESID 62 (Q): HA 4.068 4.068 4.138 -0.070 RESID 62 (Q): CA 57.900 57.900 58.161 -0.261 RESID 62 (Q): CB 28.576 28.576 28.564 0.012 RESID 62 (Q): H 7.890 7.890 8.448 -0.558 RESID 63 (S): N 112.761 112.761 112.195 0.566 RESID 63 (S): HA 4.107 4.107 4.396 -0.289 RESID 63 (S): CA 61.235 61.235 59.163 2.072 RESID 63 (S): CB 63.320 63.320 63.847 -0.527 RESID 63 (S): H 7.570 7.570 7.764 -0.194 RESID 64 (F): N 117.901 117.901 119.616 -1.715 RESID 64 (F): HA 3.456 3.456 4.641 -1.185 RESID 64 (F): CA 63.826 63.826 58.850 4.976 RESID 64 (F): CB 40.647 40.647 40.427 0.220 RESID 64 (F): H 7.456 7.456 7.743 -0.287 RESID 65 (M): N 117.747 117.747 117.802 -0.055 RESID 65 (M): HA 4.975 4.975 4.614 0.361 RESID 65 (M): CA 54.753 54.753 54.666 0.087 RESID 65 (M): CB 37.189 37.189 36.461 0.728 RESID 65 (M): H 8.172 8.172 8.355 -0.183 RESID 66 (E): N 124.224 124.224 125.070 -0.846 RESID 66 (E): HA 4.351 4.351 4.480 -0.129 RESID 66 (E): CA 54.433 54.433 54.754 -0.321 RESID 66 (E): CB 33.294 33.294 31.359 1.935 RESID 66 (E): H 8.564 8.564 8.251 0.313 RESID 67 (V): N 126.029 126.029 125.500 0.529 RESID 67 (V): HA 4.434 4.434 3.715 0.719 RESID 67 (V): CA 60.792 60.792 62.170 -1.378 RESID 67 (V): CB 33.862 33.862 31.504 2.358 RESID 67 (V): H 7.974 7.974 8.265 -0.291 RESID 68 (S): N 118.914 118.914 121.665 -2.751 RESID 68 (S): HA 5.135 5.135 5.066 0.069 RESID 68 (S): CA 57.455 57.455 56.996 0.459 RESID 68 (S): CB 67.691 67.691 66.786 0.905 RESID 68 (S): H 8.899 8.899 8.117 0.782 RESID 69 (Q): N 113.036 113.036 119.660 -6.624 RESID 69 (Q): HA 4.610 4.610 4.651 -0.041 RESID 69 (Q): CA 56.376 56.376 55.221 1.155 RESID 69 (Q): CB 35.685 35.685 34.069 1.616 RESID 69 (Q): H 8.287 8.287 8.753 -0.466 RESID 70 (T): N 115.321 115.321 119.493 -4.172 RESID 70 (T): HA 4.510 4.510 4.233 0.277 RESID 70 (T): CA 62.228 62.228 64.070 -1.842 RESID 70 (T): CB 69.190 69.190 68.953 0.237 RESID 70 (T): H 8.393 8.393 8.628 -0.235 RESID 71 (V): N 124.536 124.536 122.994 1.542 RESID 71 (V): HA 3.983 3.983 4.252 -0.269 RESID 71 (V): CA 61.379 61.379 63.303 -1.924 RESID 71 (V): CB 34.505 34.505 32.140 2.365 RESID 71 (V): H 8.716 8.716 8.491 0.225 RESID 72 (H): HA 4.253 4.253 4.796 -0.543 RESID 72 (H): CA 55.959 55.959 56.613 -0.654 RESID 72 (H): CB 27.537 27.537 29.766 -2.229 RESID 73 (G): N 101.723 101.723 107.221 -5.498 RESID 73 (G): CA 45.529 45.529 44.850 0.679 RESID 73 (G): H 8.407 8.407 7.995 0.411 RESID 74 (K): N 119.652 119.652 119.440 0.212 RESID 74 (K): HA 4.506 4.506 4.469 0.037 RESID 74 (K): CA 54.335 54.335 55.174 -0.839 RESID 74 (K): CB 35.167 35.167 35.848 -0.681 RESID 74 (K): H 7.594 7.594 7.932 -0.338 RESID 75 (A): N 126.103 126.103 124.835 1.268 RESID 75 (A): HA 4.163 4.163 4.166 -0.003 RESID 75 (A): CA 52.616 52.616 53.236 -0.620 RESID 75 (A): CB 19.103 19.103 19.043 0.060 RESID 75 (A): H 8.461 8.461 8.469 -0.008 RESID 76 (Q): N 122.907 122.907 122.170 0.737 RESID 76 (Q): HA 4.424 4.424 4.415 0.009 RESID 76 (Q): CA 54.344 54.344 54.711 -0.367 RESID 76 (Q): CB 31.224 31.224 32.769 -1.545 RESID 76 (Q): H 8.755 8.755 8.001 0.754 RESID 77 (N): N 123.222 123.222 122.974 0.248 RESID 77 (N): HA 4.631 4.631 4.633 -0.002 RESID 77 (N): CA 53.665 53.665 53.206 0.459 RESID 77 (N): CB 37.800 37.800 38.663 -0.863 RESID 77 (N): H 8.604 8.604 8.555 0.049 RESID 78 (L): N 120.379 120.379 125.566 -5.187 RESID 78 (L): HA 4.462 4.462 4.518 -0.056 RESID 78 (L): CA 54.399 54.399 54.863 -0.464 RESID 78 (L): CB 40.109 40.109 42.166 -2.057 RESID 78 (L): H 8.385 8.385 7.568 0.817 RESID 79 (Q): N 119.736 119.736 119.535 0.201 RESID 79 (Q): HA 4.351 4.351 4.703 -0.352 RESID 79 (Q): CA 54.189 54.189 53.810 0.379 RESID 79 (Q): CB 30.978 30.978 31.973 -0.995 RESID 79 (Q): H 9.012 9.012 8.462 0.550 RESID 80 (Y): N 121.366 121.366 122.174 -0.808 RESID 80 (Y): HA 4.407 4.407 4.632 -0.225 RESID 80 (Y): CA 57.706 57.706 59.844 -2.139 RESID 80 (Y): CB 39.071 39.071 38.541 0.530 RESID 80 (Y): H 8.108 8.108 8.820 -0.712 RESID 81 (A): N 130.881 130.881 131.431 -0.550 RESID 81 (A): HA 4.293 4.293 4.375 -0.082 RESID 81 (A): CA 50.563 50.563 51.435 -0.872 RESID 81 (A): CB 20.178 20.178 19.122 1.056 RESID 81 (A): H 7.087 7.087 8.296 -1.209 RESID 82 (V): N 121.155 121.155 123.971 -2.816 RESID 82 (V): HA 3.621 3.621 4.072 -0.451 RESID 82 (V): CA 63.290 63.290 63.649 -0.359 RESID 82 (V): CB 31.566 31.566 32.602 -1.036 RESID 82 (V): H 8.741 8.741 8.555 0.186 RESID 83 (L): N 126.312 126.312 122.657 3.655 RESID 83 (L): HA 4.675 4.675 4.979 -0.304 RESID 83 (L): CA 53.754 53.754 53.699 0.055 RESID 83 (L): CB 45.358 45.358 44.200 1.158 RESID 83 (L): H 8.186 8.186 7.982 0.204 RESID 84 (T): N 111.971 111.971 110.867 1.104 RESID 84 (T): HA 4.271 4.271 4.245 0.026 RESID 84 (T): CA 61.429 61.429 64.168 -2.739 RESID 84 (T): CB 69.548 69.548 69.070 0.478 RESID 84 (T): H 8.562 8.562 8.395 0.167 RESID 85 (D): N 120.660 120.660 121.096 -0.436 RESID 85 (D): HA 4.423 4.423 4.747 -0.324 RESID 85 (D): CA 53.912 53.912 54.198 -0.286 RESID 85 (D): CB 41.526 41.526 43.198 -1.672 RESID 85 (D): H 8.230 8.230 7.712 0.518 RESID 86 (S): N 111.879 111.879 116.810 -4.931 RESID 86 (S): HA 4.760 4.760 5.144 -0.384 RESID 86 (S): CA 55.841 55.841 55.487 0.354 RESID 86 (S): CB 65.439 65.439 65.213 0.226 RESID 86 (S): H 8.491 8.491 8.342 0.149 RESID 87 (P): HA 4.264 4.264 4.352 -0.088 RESID 87 (P): CA 63.136 63.136 64.178 -1.042 RESID 87 (P): CB 31.420 31.420 31.847 -0.427 RESID 88 (F): N 114.380 114.380 117.958 -3.578 RESID 88 (F): HA 4.850 4.850 4.618 0.232 RESID 88 (F): CA 55.237 55.237 56.653 -1.416 RESID 88 (F): CB 38.836 38.836 37.887 0.949 RESID 88 (F): H 7.530 7.530 7.529 0.001 RESID 89 (Q): N 120.034 120.034 121.873 -1.839 RESID 89 (Q): HA 3.508 3.508 3.935 -0.427 RESID 89 (Q): CA 59.421 59.421 59.170 0.251 RESID 89 (Q): CB 29.214 29.214 28.130 1.084 RESID 89 (Q): H 7.159 7.159 7.844 -0.685 RESID 90 (D): N 113.912 113.912 116.044 -2.132 RESID 90 (D): HA 4.191 4.191 4.393 -0.202 RESID 90 (D): CA 56.751 56.751 56.943 -0.192 RESID 90 (D): CB 39.127 39.127 40.497 -1.370 RESID 90 (D): H 8.613 8.613 8.653 -0.040 RESID 91 (K): N 117.511 117.511 117.757 -0.246 RESID 91 (K): HA 4.037 4.037 4.388 -0.351 RESID 91 (K): CA 58.560 58.560 56.163 2.397 RESID 91 (K): CB 34.402 34.402 32.879 1.523 RESID 91 (K): H 7.255 7.255 8.013 -0.758 RESID 92 (L): N 120.101 120.101 121.786 -1.685 RESID 92 (L): HA 4.192 4.192 4.105 0.087 RESID 92 (L): CA 57.164 57.164 58.183 -1.019 RESID 92 (L): CB 42.008 42.008 41.566 0.442 RESID 92 (L): H 8.073 8.073 7.803 0.270 RESID 93 (D): N 119.083 119.083 119.119 -0.036 RESID 93 (D): HA 4.303 4.303 4.325 -0.022 RESID 93 (D): CA 56.796 56.796 57.124 -0.328 RESID 93 (D): CB 40.124 40.124 40.173 -0.049 RESID 93 (D): H 8.623 8.623 7.838 0.785 RESID 94 (R): N 114.229 114.229 118.794 -4.565 RESID 94 (R): HA 4.255 4.255 4.010 0.245 RESID 94 (R): CA 56.670 56.670 58.482 -1.812 RESID 94 (R): CB 29.763 29.763 29.265 0.498 RESID 94 (R): H 7.090 7.090 8.196 -1.106 RESID 95 (L): N 114.999 114.999 118.698 -3.699 RESID 95 (L): HA 3.867 3.867 3.985 -0.118 RESID 95 (L): CA 57.695 57.695 57.726 -0.031 RESID 95 (L): CB 41.667 41.667 41.173 0.494 RESID 95 (L): H 7.586 7.586 8.092 -0.506 RESID 96 (A): N 114.369 114.369 115.442 -1.073 RESID 96 (A): HA 4.337 4.337 4.293 0.044 RESID 96 (A): CA 51.941 51.941 51.207 0.734 RESID 96 (A): CB 19.587 19.587 18.985 0.602 RESID 96 (A): H 6.963 6.963 7.459 -0.496 RESID 97 (D): N 118.557 118.557 119.120 -0.563 RESID 97 (D): HA 4.720 4.720 4.874 -0.154 RESID 97 (D): CA 53.723 53.723 52.793 0.930 RESID 97 (D): CB 42.898 42.898 43.975 -1.077 RESID 97 (D): H 7.640 7.640 8.020 -0.380 RESID 98 (E): N 115.138 115.138 117.122 -1.984 RESID 98 (E): HA 4.932 4.932 4.920 0.012 RESID 98 (E): CA 54.499 54.499 56.040 -1.541 RESID 98 (E): CB 31.990 31.990 31.454 0.535 RESID 98 (E): H 8.202 8.202 8.384 -0.182 RESID 99 (I): N 117.154 117.154 116.900 0.254 RESID 99 (I): HA 4.581 4.581 4.525 0.056 RESID 99 (I): CA 58.233 58.233 58.917 -0.684 RESID 99 (I): CB 41.741 41.741 39.892 1.849 RESID 99 (I): H 9.169 9.169 7.767 1.402 RESID 100 (N): N 128.798 128.798 118.066 10.732 RESID 100 (N): HA 4.769 4.769 5.156 -0.387 RESID 100 (N): CA 52.778 52.778 50.421 2.357 RESID 100 (N): CB 37.750 37.750 39.618 -1.868 RESID 100 (N): H 9.529 9.529 8.649 0.880 RESID 101 (P): HA 3.880 3.880 4.712 -0.832 RESID 101 (P): CA 64.788 64.788 62.908 1.880 RESID 101 (P): CB 31.572 31.572 30.831 0.741 RESID 102 (G): N 113.286 113.286 114.098 -0.812 RESID 102 (G): CA 45.541 45.541 44.914 0.627 RESID 102 (G): H 9.296 9.296 8.356 0.940 RESID 103 (E): N 121.918 121.918 120.282 1.636 RESID 103 (E): HA 4.334 4.334 4.704 -0.370 RESID 103 (E): CA 56.048 56.048 54.274 1.774 RESID 103 (E): CB 32.046 32.046 32.635 -0.589 RESID 103 (E): H 7.990 7.990 7.849 0.141 RESID 104 (T): N 117.994 117.994 117.676 0.318 RESID 104 (T): HA 5.633 5.633 4.500 1.133 RESID 104 (T): CA 61.439 61.439 61.995 -0.556 RESID 104 (T): CB 70.799 70.799 68.426 2.373 RESID 104 (T): H 8.274 8.274 8.346 -0.072 RESID 105 (I): N 121.147 121.147 122.733 -1.586 RESID 105 (I): HA 4.661 4.661 4.584 0.077 RESID 105 (I): CA 57.957 57.957 58.810 -0.853 RESID 105 (I): CB 43.159 43.159 40.820 2.339 RESID 105 (I): H 9.287 9.287 7.822 1.465 RESID 106 (Q): N 120.172 120.172 118.203 1.969 RESID 106 (Q): HA 5.051 5.051 4.543 0.508 RESID 106 (Q): CA 54.356 54.356 54.378 -0.022 RESID 106 (Q): CB 29.428 29.428 31.506 -2.078 RESID 106 (Q): H 8.187 8.187 8.167 0.020 RESID 107 (G): N 107.295 107.295 105.321 1.974 RESID 107 (G): CA 43.450 43.450 45.373 -1.923 RESID 107 (G): H 7.603 7.603 8.313 -0.710 RESID 108 (A): N 118.777 118.777 119.819 -1.042 RESID 108 (A): HA 5.381 5.381 4.940 0.441 RESID 108 (A): CA 50.255 50.255 50.739 -0.484 RESID 108 (A): CB 23.229 23.229 21.790 1.439 RESID 108 (A): H 7.070 7.070 7.764 -0.694 RESID 109 (Y): N 119.503 119.503 118.857 0.646 RESID 109 (Y): HA 4.974 4.974 5.119 -0.145 RESID 109 (Y): CA 53.835 53.835 55.939 -2.104 RESID 109 (Y): CB 43.864 43.864 41.302 2.562 RESID 109 (Y): H 8.826 8.826 8.518 0.308 RESID 110 (P): HA 4.698 4.698 4.708 -0.010 RESID 110 (P): CA 59.900 59.900 62.794 -2.894 RESID 110 (P): CB 32.590 32.590 31.514 1.076 RESID 111 (Y): N 121.125 121.125 121.439 -0.314 RESID 111 (Y): HA 4.635 4.635 5.554 -0.919 RESID 111 (Y): CA 56.766 56.766 54.425 2.341 RESID 111 (Y): CB 41.651 41.651 40.028 1.623 RESID 111 (Y): H 8.549 8.549 7.451 1.098 RESID 112 (E): N 120.209 120.209 120.330 -0.121 RESID 112 (E): HA 4.053 4.053 4.274 -0.221 RESID 112 (E): CA 55.527 55.527 57.791 -2.264 RESID 112 (E): CB 30.690 30.690 30.146 0.544 RESID 112 (E): H 8.684 8.684 8.489 0.195 RESID 113 (F): N 120.239 120.239 125.112 -4.873 RESID 113 (F): HA 4.184 4.184 4.783 -0.599 RESID 113 (F): CA 61.112 61.112 57.282 3.830 RESID 113 (F): CB 39.856 39.856 40.203 -0.347 RESID 113 (F): H 7.304 7.304 8.959 -1.655 RESID 114 (I): N 118.751 118.751 120.142 -1.391 RESID 114 (I): HA 4.056 4.056 3.653 0.403 RESID 114 (I): CA 64.556 64.556 64.408 0.148 RESID 114 (I): CB 37.905 37.905 37.612 0.293 RESID 114 (I): H 8.087 8.087 8.078 0.009 RESID 115 (N): N 114.845 114.845 117.136 -2.291 RESID 115 (N): HA 4.717 4.717 4.663 0.054 RESID 115 (N): CA 52.000 52.000 52.727 -0.727 RESID 115 (N): CB 40.457 40.457 37.469 2.988 RESID 115 (N): H 8.469 8.469 8.438 0.031 RESID 116 (E): N 125.239 125.239 120.024 5.215 RESID 116 (E): HA 2.482 2.482 3.224 -0.742 RESID 116 (E): CA 57.294 57.294 58.211 -0.917 RESID 116 (E): CB 29.030 29.030 29.184 -0.154 RESID 116 (E): H 9.265 9.265 7.557 1.708 RESID 117 (N): N 115.333 115.333 114.703 0.630 RESID 117 (N): HA 4.607 4.607 4.545 0.062 RESID 117 (N): CA 53.084 53.084 53.784 -0.700 RESID 117 (N): CB 39.189 39.189 38.766 0.423 RESID 117 (N): H 8.177 8.177 8.200 -0.023 RESID 118 (K): N 118.115 118.115 120.044 -1.929 RESID 118 (K): HA 4.720 4.720 4.630 0.090 RESID 118 (K): CA 52.858 52.858 52.565 0.293 RESID 118 (K): CB 34.130 34.130 32.068 2.062 RESID 118 (K): H 7.131 7.131 7.281 -0.150 RESID 119 (P): HA 4.374 4.374 4.327 0.047 RESID 119 (P): CA 62.414 62.414 62.602 -0.188 RESID 119 (P): CB 33.189 33.189 32.058 1.131 RESID 120 (V): N 121.881 121.881 121.266 0.615 RESID 120 (V): HA 4.128 4.128 3.962 0.166 RESID 120 (V): CA 61.730 61.730 61.398 0.332 RESID 120 (V): CB 33.590 33.590 32.057 1.533 RESID 120 (V): H 8.969 8.969 8.429 0.540 RESID 121 (H): N 124.718 124.718 128.772 -4.054 RESID 121 (H): HA 4.813 4.813 4.688 0.125 RESID 121 (H): CA 55.260 55.260 56.455 -1.195 RESID 121 (H): CB 30.080 30.080 28.196 1.884 RESID 121 (H): H 8.936 8.936 8.250 0.686 RESID 122 (F): N 124.491 124.491 125.321 -0.830 RESID 122 (F): HA 4.387 4.387 4.314 0.073 RESID 122 (F): CA 56.676 56.676 58.209 -1.532 RESID 122 (F): CB 41.204 41.204 37.798 3.406 RESID 122 (F): H 8.926 8.926 8.459 0.467 RESID 123 (K): N 120.406 120.406 122.011 -1.605 RESID 123 (K): HA 4.491 4.491 4.636 -0.145 RESID 123 (K): CA 54.386 54.386 54.892 -0.506 RESID 123 (K): CB 35.798 35.798 35.275 0.523 RESID 123 (K): H 8.355 8.355 7.704 0.651 RESID 124 (F): N 120.066 120.066 117.600 2.466 RESID 124 (F): HA 5.526 5.526 4.954 0.572 RESID 124 (F): CA 56.522 56.522 57.271 -0.749 RESID 124 (F): CB 41.736 41.736 42.734 -0.998 RESID 124 (F): H 8.202 8.202 8.020 0.182 RESID 125 (R): N 120.944 120.944 124.880 -3.936 RESID 125 (R): HA 4.653 4.653 4.516 0.137 RESID 125 (R): CA 55.400 55.400 56.408 -1.008 RESID 125 (R): CB 33.254 33.254 33.885 -0.631 RESID 125 (R): H 8.873 8.873 8.263 0.610 RESID 126 (D): N 110.695 110.695 121.353 -10.658 RESID 126 (D): HA 4.677 4.677 5.018 -0.341 RESID 126 (D): H 8.204 8.204 8.528 -0.324 RESID 127 (R): HA 4.349 4.349 4.653 -0.304 RESID 127 (R): CA 54.368 54.368 56.033 -1.665 RESID 127 (R): CB 31.812 31.812 30.882 0.930 RESID 130 (S): N 111.054 111.054 116.720 -5.666 RESID 130 (S): HA 4.112 4.112 4.287 -0.175 RESID 130 (S): CA 58.364 58.364 60.628 -2.264 RESID 130 (S): CB 63.493 63.493 63.739 -0.246 RESID 130 (S): H 7.687 7.687 8.370 -0.683 RESID 131 (L): HA 4.352 4.352 3.891 0.461 RESID 131 (L): CA 54.468 54.468 57.122 -2.654 RESID 131 (L): CB 41.982 41.982 40.577 1.405 RESID 132 (D): N 119.611 119.611 120.592 -0.981 RESID 132 (D): HA 4.545 4.545 4.658 -0.113 RESID 132 (D): CA 54.078 54.078 56.047 -1.969 RESID 132 (D): CB 42.334 42.334 41.956 0.378 RESID 132 (D): H 8.098 8.098 8.388 -0.290 RESID 133 (E): HA 4.373 4.373 4.736 -0.363 RESID 133 (E): CA 54.400 54.400 53.397 1.003 RESID 133 (E): CB 29.351 29.351 30.981 -1.630 RESID 134 (P): HA 4.324 4.324 4.450 -0.126 RESID 134 (P): CA 63.209 63.209 62.399 0.810 RESID 134 (P): CB 32.108 32.108 32.974 -0.866 RESID 135 (I): N 118.841 118.841 119.150 -0.309 RESID 135 (I): HA 3.940 3.940 3.874 0.066 RESID 135 (I): CA 61.885 61.885 62.896 -1.011 RESID 135 (I): CB 39.231 39.231 38.529 0.702 RESID 135 (I): H 8.616 8.616 8.132 0.484 RESID 136 (A): N 116.964 116.964 119.214 -2.250 RESID 136 (A): HA 4.489 4.489 4.633 -0.144 RESID 136 (A): CA 51.399 51.399 51.333 0.066 RESID 136 (A): CB 23.733 23.733 21.142 2.591 RESID 136 (A): H 7.498 7.498 7.276 0.222 RESID 137 (S): N 111.352 111.352 113.493 -2.141 RESID 137 (S): HA 5.311 5.311 4.805 0.506 RESID 137 (S): CA 57.052 57.052 57.984 -0.932 RESID 137 (S): CB 66.300 66.300 64.958 1.342 RESID 137 (S): H 8.301 8.301 8.169 0.132 RESID 138 (E): N 120.270 120.270 118.872 1.398 RESID 138 (E): HA 4.471 4.471 4.331 0.140 RESID 138 (E): CA 56.529 56.529 55.693 0.836 RESID 138 (E): CB 34.325 34.325 32.151 2.174 RESID 138 (E): H 9.008 9.008 7.979 1.029 RESID 139 (E): N 124.822 124.822 120.374 4.448 RESID 139 (E): HA 5.147 5.147 4.820 0.327 RESID 139 (E): CA 54.777 54.777 55.396 -0.619 RESID 139 (E): CB 30.980 30.980 30.847 0.133 RESID 139 (E): H 8.647 8.647 8.500 0.147 RESID 140 (I): N 124.822 124.822 125.422 -0.600 RESID 140 (I): HA 4.233 4.233 4.538 -0.305 RESID 140 (I): CA 61.156 61.156 60.528 0.628 RESID 140 (I): CB 41.994 41.994 41.192 0.802 RESID 140 (I): H 9.209 9.209 8.857 0.352 RESID 141 (T): N 124.142 124.142 122.002 2.140 RESID 141 (T): HA 4.241 4.241 4.301 -0.060 RESID 141 (T): CA 62.843 62.843 62.523 0.320 RESID 141 (T): CB 68.621 68.621 69.186 -0.565 RESID 141 (T): H 8.659 8.659 8.701 -0.042 RESID 142 (I): N 129.932 129.932 120.231 9.701 RESID 142 (I): HA 3.894 3.894 4.031 -0.137 RESID 142 (I): CA 61.555 61.555 62.116 -0.561 RESID 142 (I): CB 37.917 37.917 36.694 1.222 RESID 142 (I): H 8.761 8.761 7.877 0.884 N HA C CA CB H RESID 3 (E): -0.037 -0.012 ----- 0.255 0.755 0.055 RESID 4 (V): -0.173 -0.003 ----- -0.869 0.275 -0.062 RESID 5 (L): -0.623 -0.395 ----- 0.604 -0.653 -0.091 RESID 6 (A): 0.246 0.238 ----- -0.362 1.691 -0.732 RESID 7 (T): 0.624 0.367 ----- -1.774 2.440 -0.370 RESID 8 (S): 3.836 0.365 ----- -1.880 1.079 0.023 RESID 9 (I): 1.148 -0.178 ----- 0.051 0.582 0.022 RESID 10 (G): 1.501 ----- ----- 0.927 ----- 0.045 RESID 11 (T): -0.296 -0.137 ----- -2.166 1.351 0.725 RESID 12 (Y): -5.363 -0.043 ----- -0.143 1.367 -0.329 RESID 13 (E): -0.703 -0.266 ----- -1.415 0.510 -0.835 RESID 14 (N): 6.399 -0.251 ----- 0.402 -0.061 0.281 RESID 15 (R): -4.591 -0.074 ----- -0.361 -1.273 0.002 RESID 16 (T): -0.686 0.425 ----- 0.034 -1.725 -0.481 RESID 17 (L): 4.821 -0.529 ----- 0.553 -0.607 1.522 RESID 18 (L): 6.304 0.183 ----- 0.659 -1.368 0.649 RESID 19 (V): -2.017 -0.013 ----- 0.124 0.799 0.747 RESID 20 (P): ----- -0.406 ----- 1.791 -0.234 ----- RESID 21 (D): ----- -0.640 ----- 1.373 0.511 ----- RESID 22 (G): -0.221 ----- ----- 1.741 ----- -0.122 RESID 23 (R): -5.050 0.895 ----- -3.243 2.314 -0.177 RESID 24 (L): 2.336 0.597 ----- -1.114 1.066 0.840 RESID 25 (A): 9.224 0.900 ----- -1.666 0.322 1.110 RESID 26 (L): -2.615 0.211 ----- 0.138 1.128 0.127 RESID 27 (T): 1.100 -0.190 ----- 0.169 -1.272 0.766 RESID 28 (A): -4.009 -0.029 ----- 0.399 2.938 0.253 RESID 29 (L): -5.692 1.364 ----- -1.410 1.892 0.018 RESID 30 (H): -4.293 0.322 ----- -0.258 1.713 0.248 RESID 31 (K): 4.338 0.767 ----- 2.037 0.283 0.871 RESID 32 (G): 4.222 ----- ----- 1.227 ----- 1.128 RESID 33 (K): -0.679 0.426 ----- -0.443 1.986 -0.316 RESID 34 (D): 1.184 -0.174 ----- 0.297 -1.503 1.024 RESID 35 (Y): -0.301 0.115 ----- -0.070 -0.146 1.023 RESID 36 (Q): 0.225 -0.197 ----- -1.149 0.608 0.250 RESID 37 (G): -0.494 ----- ----- -0.469 ----- -0.115 RESID 38 (K): 4.574 -0.089 ----- -2.417 0.671 0.826 RESID 39 (P): ----- 0.123 ----- 0.405 2.466 ----- RESID 40 (M): -3.413 0.334 ----- -2.097 -6.027 0.726 RESID 41 (F): -10.088 1.182 ----- -0.021 -0.468 0.948 RESID 42 (Y): -4.985 0.600 ----- 1.281 0.502 1.854 RESID 43 (V): -3.557 0.430 ----- 0.611 0.993 0.343 RESID 44 (L): -2.251 0.459 ----- 0.176 1.115 1.070 RESID 45 (F): -5.777 0.492 ----- 0.693 0.782 -0.627 RESID 46 (E): -2.806 0.466 ----- 0.585 2.048 0.422 RESID 47 (L): 1.093 0.973 ----- -1.621 5.217 0.754 RESID 48 (T): -2.757 1.159 ----- -1.112 2.143 0.973 RESID 49 (N): -4.421 0.336 ----- -2.084 0.859 -1.332 RESID 50 (T): -4.647 0.497 ----- -1.661 -2.142 -0.070 RESID 51 (T): -4.594 0.503 ----- -0.598 0.768 0.198 RESID 52 (E): -5.695 -0.211 ----- 0.148 -0.029 -0.127 RESID 53 (K): -2.323 0.177 ----- -1.139 2.171 0.557 RESID 54 (T): 2.444 -0.363 ----- 2.520 ----- 0.068 RESID 55 (Q): -0.417 0.588 ----- -3.167 2.513 -0.078 RESID 56 (N): 4.369 -0.170 ----- -0.908 1.978 0.423 RESID 57 (I): 9.587 -1.093 ----- 4.072 -1.864 0.320 RESID 58 (Q): -3.259 -0.481 ----- 1.304 -0.185 0.006 RESID 59 (L): -2.119 -0.052 ----- 0.760 -0.609 -0.176 RESID 60 (M): 4.207 -0.537 ----- 2.854 -0.555 0.076 RESID 61 (I): -5.297 -0.308 ----- -0.325 -0.653 0.291 RESID 62 (Q): -2.153 -0.070 ----- -0.261 0.012 -0.558 RESID 63 (S): 0.566 -0.289 ----- 2.072 -0.527 -0.194 RESID 64 (F): -1.715 -1.185 ----- 4.976 0.220 -0.287 RESID 65 (M): -0.055 0.361 ----- 0.087 0.728 -0.183 RESID 66 (E): -0.846 -0.129 ----- -0.321 1.935 0.313 RESID 67 (V): 0.529 0.719 ----- -1.378 2.358 -0.291 RESID 68 (S): -2.751 0.069 ----- 0.459 0.905 0.782 RESID 69 (Q): -6.624 -0.041 ----- 1.155 1.616 -0.466 RESID 70 (T): -4.172 0.277 ----- -1.842 0.237 -0.235 RESID 71 (V): 1.542 -0.269 ----- -1.924 2.365 0.225 RESID 72 (H): ----- -0.543 ----- -0.654 -2.229 ----- RESID 73 (G): -5.498 ----- ----- 0.679 ----- 0.411 RESID 74 (K): 0.212 0.037 ----- -0.839 -0.681 -0.338 RESID 75 (A): 1.268 -0.003 ----- -0.620 0.060 -0.008 RESID 76 (Q): 0.737 0.009 ----- -0.367 -1.545 0.754 RESID 77 (N): 0.248 -0.002 ----- 0.459 -0.863 0.049 RESID 78 (L): -5.187 -0.056 ----- -0.464 -2.057 0.817 RESID 79 (Q): 0.201 -0.352 ----- 0.379 -0.995 0.550 RESID 80 (Y): -0.808 -0.225 ----- -2.139 0.530 -0.712 RESID 81 (A): -0.550 -0.082 ----- -0.872 1.056 -1.209 RESID 82 (V): -2.816 -0.451 ----- -0.359 -1.036 0.186 RESID 83 (L): 3.655 -0.304 ----- 0.055 1.158 0.204 RESID 84 (T): 1.104 0.026 ----- -2.739 0.478 0.167 RESID 85 (D): -0.436 -0.324 ----- -0.286 -1.672 0.518 RESID 86 (S): -4.931 -0.384 ----- 0.354 0.226 0.149 RESID 87 (P): ----- -0.088 ----- -1.042 -0.427 ----- RESID 88 (F): -3.578 0.232 ----- -1.416 0.949 0.001 RESID 89 (Q): -1.839 -0.427 ----- 0.251 1.084 -0.685 RESID 90 (D): -2.132 -0.202 ----- -0.192 -1.370 -0.040 RESID 91 (K): -0.246 -0.351 ----- 2.397 1.523 -0.758 RESID 92 (L): -1.685 0.087 ----- -1.019 0.442 0.270 RESID 93 (D): -0.036 -0.022 ----- -0.328 -0.049 0.785 RESID 94 (R): -4.565 0.245 ----- -1.812 0.498 -1.106 RESID 95 (L): -3.699 -0.118 ----- -0.031 0.494 -0.506 RESID 96 (A): -1.073 0.044 ----- 0.734 0.602 -0.496 RESID 97 (D): -0.563 -0.154 ----- 0.930 -1.077 -0.380 RESID 98 (E): -1.984 0.012 ----- -1.541 0.535 -0.182 RESID 99 (I): 0.254 0.056 ----- -0.684 1.849 1.402 RESID 100 (N): 10.732 -0.387 ----- 2.357 -1.868 0.880 RESID 101 (P): ----- -0.832 ----- 1.880 0.741 ----- RESID 102 (G): -0.812 ----- ----- 0.627 ----- 0.940 RESID 103 (E): 1.636 -0.370 ----- 1.774 -0.589 0.141 RESID 104 (T): 0.318 1.133 ----- -0.556 2.373 -0.072 RESID 105 (I): -1.586 0.077 ----- -0.853 2.339 1.465 RESID 106 (Q): 1.969 0.508 ----- -0.022 -2.078 0.020 RESID 107 (G): 1.974 ----- ----- -1.923 ----- -0.710 RESID 108 (A): -1.042 0.441 ----- -0.484 1.439 -0.694 RESID 109 (Y): 0.646 -0.145 ----- -2.104 2.562 0.308 RESID 110 (P): ----- -0.010 ----- -2.894 1.076 ----- RESID 111 (Y): -0.314 -0.919 ----- 2.341 1.623 1.098 RESID 112 (E): -0.121 -0.221 ----- -2.264 0.544 0.195 RESID 113 (F): -4.873 -0.599 ----- 3.830 -0.347 -1.655 RESID 114 (I): -1.391 0.403 ----- 0.148 0.293 0.009 RESID 115 (N): -2.291 0.054 ----- -0.727 2.988 0.031 RESID 116 (E): 5.215 -0.742 ----- -0.917 -0.154 1.708 RESID 117 (N): 0.630 0.062 ----- -0.700 0.423 -0.023 RESID 118 (K): -1.929 0.090 ----- 0.293 2.062 -0.150 RESID 119 (P): ----- 0.047 ----- -0.188 1.131 ----- RESID 120 (V): 0.615 0.166 ----- 0.332 1.533 0.540 RESID 121 (H): -4.054 0.125 ----- -1.195 1.884 0.686 RESID 122 (F): -0.830 0.073 ----- -1.532 3.406 0.467 RESID 123 (K): -1.605 -0.145 ----- -0.506 0.523 0.651 RESID 124 (F): 2.466 0.572 ----- -0.749 -0.998 0.182 RESID 125 (R): -3.936 0.137 ----- -1.008 -0.631 0.610 RESID 126 (D): -10.658 -0.341 ----- ----- ----- -0.324 RESID 127 (R): ----- -0.304 ----- -1.665 0.930 ----- RESID 130 (S): -5.666 -0.175 ----- -2.264 -0.246 -0.683 RESID 131 (L): ----- 0.461 ----- -2.654 1.405 ----- RESID 132 (D): -0.981 -0.113 ----- -1.969 0.378 -0.290 RESID 133 (E): ----- -0.363 ----- 1.003 -1.630 ----- RESID 134 (P): ----- -0.126 ----- 0.810 -0.866 ----- RESID 135 (I): -0.309 0.066 ----- -1.011 0.702 0.484 RESID 136 (A): -2.250 -0.144 ----- 0.066 2.591 0.222 RESID 137 (S): -2.141 0.506 ----- -0.932 1.342 0.132 RESID 138 (E): 1.398 0.140 ----- 0.836 2.174 1.029 RESID 139 (E): 4.448 0.327 ----- -0.619 0.133 0.147 RESID 140 (I): -0.600 -0.305 ----- 0.628 0.802 0.352 RESID 141 (T): 2.140 -0.060 ----- 0.320 -0.565 -0.042 RESID 142 (I): 9.701 -0.137 ----- -0.561 1.222 0.884 DATA CS_STAT_INFO N RMS: 3.647 ppm Count: 126 Average Difference: 0.679 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 132 Average Difference: -0.026 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.425 ppm Count: 138 Average Difference: 0.211 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 130 Average Difference: -0.491 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 126 Average Difference: -0.183 +/- 0.619 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.952 -0.457 RESID 2 (D): CA 54.610 54.610 54.678 -0.068 RESID 2 (D): CB 41.142 41.142 41.018 0.124 RESID 3 (E): N 120.353 120.353 122.122 -1.769 RESID 3 (E): HA 4.120 4.120 4.442 -0.322 RESID 3 (E): CA 56.797 56.797 56.195 0.602 RESID 3 (E): CB 30.364 30.364 31.432 -1.068 RESID 3 (E): H 8.438 8.438 8.287 0.151 RESID 4 (V): N 120.733 120.733 121.050 -0.317 RESID 4 (V): HA 3.930 3.930 4.101 -0.171 RESID 4 (V): CA 62.266 62.266 62.633 -0.367 RESID 4 (V): CB 32.737 32.737 32.437 0.300 RESID 4 (V): H 8.157 8.157 8.253 -0.096 RESID 5 (L): N 125.359 125.359 123.379 1.980 RESID 5 (L): HA 4.253 4.253 4.562 -0.309 RESID 5 (L): CA 54.692 54.692 54.569 0.123 RESID 5 (L): CB 42.510 42.510 43.675 -1.165 RESID 5 (L): H 8.214 8.214 8.218 -0.004 RESID 6 (A): N 124.193 124.193 122.693 1.500 RESID 6 (A): HA 4.239 4.239 3.987 0.252 RESID 6 (A): CA 52.477 52.477 52.873 -0.396 RESID 6 (A): CB 19.385 19.385 17.521 1.864 RESID 6 (A): H 8.256 8.256 8.963 -0.707 RESID 7 (T): N 111.422 111.422 110.082 1.340 RESID 7 (T): HA 4.218 4.218 3.888 0.330 RESID 7 (T): CA 61.477 61.477 63.482 -2.005 RESID 7 (T): CB 69.698 69.698 66.967 2.731 RESID 7 (T): H 7.925 7.925 8.309 -0.384 RESID 8 (S): N 116.615 116.615 111.325 5.290 RESID 8 (S): HA 4.415 4.415 3.973 0.442 RESID 8 (S): CA 58.044 58.044 60.038 -1.994 RESID 8 (S): CB 63.794 63.794 62.602 1.192 RESID 8 (S): H 8.149 8.149 8.194 -0.045 RESID 9 (I): N 120.442 120.442 118.340 2.102 RESID 9 (I): HA 4.077 4.077 4.294 -0.217 RESID 9 (I): CA 61.296 61.296 61.838 -0.542 RESID 9 (I): CB 39.032 39.032 39.588 -0.556 RESID 9 (I): H 8.089 8.089 7.524 0.565 RESID 10 (G): N 108.657 108.657 107.033 1.624 RESID 10 (G): CA 45.422 45.422 45.120 0.302 RESID 10 (G): H 8.076 8.076 7.858 0.218 RESID 11 (T): N 110.380 110.380 109.755 0.625 RESID 11 (T): HA 4.481 4.481 4.487 -0.006 RESID 11 (T): CA 60.114 60.114 61.748 -1.634 RESID 11 (T): CB 72.694 72.694 71.215 1.479 RESID 11 (T): H 8.485 8.485 7.777 0.708 RESID 12 (Y): N 121.121 121.121 123.611 -2.490 RESID 12 (Y): HA 5.113 5.113 5.380 -0.267 RESID 12 (Y): CA 56.585 56.585 57.356 -0.771 RESID 12 (Y): CB 41.380 41.380 39.470 1.910 RESID 12 (Y): H 8.371 8.371 8.586 -0.215 RESID 13 (E): N 123.546 123.546 125.379 -1.833 RESID 13 (E): HA 3.980 3.980 4.102 -0.122 RESID 13 (E): CA 54.655 54.655 55.618 -0.963 RESID 13 (E): CB 32.322 32.322 31.830 0.492 RESID 13 (E): H 7.606 7.606 8.459 -0.853 RESID 14 (N): N 122.345 122.345 116.579 5.766 RESID 14 (N): HA 4.042 4.042 4.351 -0.309 RESID 14 (N): CA 54.164 54.164 53.769 0.395 RESID 14 (N): CB 37.106 37.106 37.101 0.005 RESID 14 (N): H 9.101 9.101 8.766 0.335 RESID 15 (R): N 109.965 109.965 115.474 -5.509 RESID 15 (R): HA 3.663 3.663 3.879 -0.216 RESID 15 (R): CA 56.613 56.613 57.086 -0.473 RESID 15 (R): CB 27.468 27.468 28.503 -1.034 RESID 15 (R): H 8.341 8.341 8.398 -0.057 RESID 16 (T): N 111.186 111.186 111.368 -0.182 RESID 16 (T): HA 4.854 4.854 4.544 0.310 RESID 16 (T): CA 61.606 61.606 61.480 0.126 RESID 16 (T): CB 70.614 70.614 72.283 -1.669 RESID 16 (T): H 6.798 6.798 7.408 -0.610 RESID 17 (L): N 130.576 130.576 125.571 5.005 RESID 17 (L): HA 4.786 4.786 4.980 -0.194 RESID 17 (L): CA 53.360 53.360 53.835 -0.475 RESID 17 (L): CB 45.303 45.303 44.334 0.969 RESID 17 (L): H 9.474 9.474 8.886 0.588 RESID 18 (L): N 128.353 128.353 124.652 3.701 RESID 18 (L): HA 4.814 4.814 4.230 0.584 RESID 18 (L): CA 54.527 54.527 55.322 -0.795 RESID 18 (L): CB 44.038 44.038 42.581 1.457 RESID 18 (L): H 8.818 8.818 8.224 0.594 RESID 19 (V): N 117.630 117.630 118.064 -0.434 RESID 19 (V): HA 4.723 4.723 4.633 0.090 RESID 19 (V): CA 58.097 58.097 58.411 -0.314 RESID 19 (V): CB 33.060 33.060 33.897 -0.837 RESID 19 (V): H 8.453 8.453 7.721 0.732 RESID 20 (P): HA 4.052 4.052 4.576 -0.524 RESID 20 (P): CA 66.244 66.244 64.252 1.992 RESID 20 (P): CB 31.738 31.738 31.856 -0.118 RESID 21 (D): HA 4.315 4.315 4.442 -0.127 RESID 21 (D): CA 54.850 54.850 55.575 -0.725 RESID 21 (D): CB 42.022 42.022 40.991 1.031 RESID 22 (G): N 106.832 106.832 103.685 3.147 RESID 22 (G): CA 47.252 47.252 45.445 1.807 RESID 22 (G): H 7.496 7.496 7.502 -0.006 RESID 23 (R): N 115.061 115.061 119.523 -4.462 RESID 23 (R): HA 5.346 5.346 4.434 0.912 RESID 23 (R): CA 52.996 52.996 55.579 -2.583 RESID 23 (R): CB 34.254 34.254 32.030 2.224 RESID 23 (R): H 7.883 7.883 8.000 -0.117 RESID 24 (L): N 127.899 127.899 125.116 2.783 RESID 24 (L): HA 5.380 5.380 4.557 0.823 RESID 24 (L): CA 53.067 53.067 54.589 -1.522 RESID 24 (L): CB 45.975 45.975 44.486 1.489 RESID 24 (L): H 9.178 9.178 7.797 1.381 RESID 25 (A): N 128.627 128.627 128.397 0.230 RESID 25 (A): HA 5.253 5.253 4.655 0.598 RESID 25 (A): CA 49.903 49.903 50.274 -0.371 RESID 25 (A): CB 21.479 21.479 20.124 1.355 RESID 25 (A): H 9.285 9.285 7.702 1.583 RESID 26 (L): N 122.462 122.462 125.688 -3.226 RESID 26 (L): HA 4.721 4.721 4.184 0.537 RESID 26 (L): CA 54.460 54.460 56.204 -1.744 RESID 26 (L): CB 40.440 40.440 41.578 -1.138 RESID 26 (L): H 8.780 8.780 8.677 0.103 RESID 27 (T): N 118.381 118.381 115.489 2.892 RESID 27 (T): HA 4.003 4.003 4.394 -0.391 RESID 27 (T): CA 63.523 63.523 61.589 1.935 RESID 27 (T): CB 68.499 68.499 70.664 -2.165 RESID 27 (T): H 8.890 8.890 8.631 0.259 RESID 28 (A): N 119.157 119.157 123.646 -4.489 RESID 28 (A): HA 4.245 4.245 4.296 -0.051 RESID 28 (A): CA 52.520 52.520 52.369 0.151 RESID 28 (A): CB 22.603 22.603 19.550 3.053 RESID 28 (A): H 7.552 7.552 7.302 0.250 RESID 29 (L): N 118.420 118.420 123.698 -5.278 RESID 29 (L): HA 5.486 5.486 4.132 1.354 RESID 29 (L): CA 53.939 53.939 55.477 -1.538 RESID 29 (L): CB 44.287 44.287 42.595 1.692 RESID 29 (L): H 8.008 8.008 7.982 0.026 RESID 30 (H): N 117.771 117.771 120.722 -2.951 RESID 30 (H): HA 5.233 5.233 5.077 0.156 RESID 30 (H): CA 54.100 54.100 54.696 -0.596 RESID 30 (H): CB 34.595 34.595 33.782 0.813 RESID 30 (H): H 8.579 8.579 8.265 0.314 RESID 31 (K): N 125.291 125.291 121.253 4.038 RESID 31 (K): HA 4.822 4.822 4.693 0.129 RESID 31 (K): CA 57.744 57.744 55.184 2.560 RESID 31 (K): CB 34.158 34.158 34.121 0.037 RESID 31 (K): H 9.542 9.542 8.641 0.901 RESID 32 (G): N 110.657 110.657 109.351 1.306 RESID 32 (G): CA 46.179 46.179 44.434 1.745 RESID 32 (G): H 8.734 8.734 8.211 0.523 RESID 33 (K): N 119.230 119.230 120.962 -1.732 RESID 33 (K): HA 5.120 5.120 4.691 0.429 RESID 33 (K): CA 54.426 54.426 54.690 -0.264 RESID 33 (K): CB 37.121 37.121 35.465 1.655 RESID 33 (K): H 7.886 7.886 8.426 -0.540 RESID 34 (D): N 121.332 121.332 121.044 0.288 RESID 34 (D): HA 4.546 4.546 4.680 -0.134 RESID 34 (D): CA 52.177 52.177 52.428 -0.251 RESID 34 (D): CB 40.827 40.827 41.817 -0.990 RESID 34 (D): H 9.153 9.153 8.324 0.829 RESID 35 (Y): N 115.225 115.225 115.505 -0.280 RESID 35 (Y): HA 4.448 4.448 4.295 0.153 RESID 35 (Y): CA 59.552 59.552 60.245 -0.693 RESID 35 (Y): CB 37.710 37.710 37.807 -0.097 RESID 35 (Y): H 8.833 8.833 7.635 1.198 RESID 36 (Q): N 119.307 119.307 119.097 0.210 RESID 36 (Q): HA 4.226 4.226 4.455 -0.229 RESID 36 (Q): CA 54.111 54.111 54.897 -0.786 RESID 36 (Q): CB 29.617 29.617 28.943 0.674 RESID 36 (Q): H 7.969 7.969 7.776 0.193 RESID 37 (G): N 107.990 107.990 108.683 -0.693 RESID 37 (G): CA 45.817 45.817 46.340 -0.523 RESID 37 (G): H 8.183 8.183 8.328 -0.145 RESID 38 (K): N 122.006 122.006 117.449 4.557 RESID 38 (K): HA 4.465 4.465 4.573 -0.108 RESID 38 (K): CA 54.404 54.404 56.901 -2.497 RESID 38 (K): CB 34.126 34.126 33.461 0.665 RESID 38 (K): H 8.644 8.644 7.873 0.771 RESID 39 (P): HA 4.705 4.705 4.667 0.038 RESID 39 (P): CA 63.889 63.889 63.509 0.380 RESID 39 (P): CB 32.917 32.917 30.399 2.518 RESID 40 (M): N 119.492 119.492 123.015 -3.523 RESID 40 (M): HA 4.768 4.768 4.468 0.300 RESID 40 (M): CA 53.101 53.101 54.864 -1.763 RESID 40 (M): CB 30.509 30.509 37.035 -6.526 RESID 40 (M): H 8.782 8.782 8.091 0.691 RESID 41 (F): N 111.715 111.715 122.090 -10.375 RESID 41 (F): HA 5.179 5.179 4.393 0.786 RESID 41 (F): CA 56.816 56.816 57.615 -0.799 RESID 41 (F): CB 41.614 41.614 41.908 -0.294 RESID 41 (F): H 8.972 8.972 8.001 0.971 RESID 42 (Y): N 116.245 116.245 122.113 -5.868 RESID 42 (Y): HA 4.863 4.863 4.363 0.500 RESID 42 (Y): CA 56.522 56.522 56.437 0.085 RESID 42 (Y): CB 41.597 41.597 42.476 -0.879 RESID 42 (Y): H 9.607 9.607 8.438 1.169 RESID 43 (V): N 120.036 120.036 122.378 -2.342 RESID 43 (V): HA 4.697 4.697 4.100 0.597 RESID 43 (V): CA 61.821 61.821 61.072 0.749 RESID 43 (V): CB 33.676 33.676 31.865 1.811 RESID 43 (V): H 8.946 8.946 8.321 0.625 RESID 44 (L): N 128.688 128.688 128.181 0.507 RESID 44 (L): HA 4.807 4.807 4.027 0.780 RESID 44 (L): CA 54.638 54.638 54.425 0.213 RESID 44 (L): CB 40.502 40.502 39.364 1.138 RESID 44 (L): H 8.904 8.904 8.168 0.736 RESID 45 (F): N 115.417 115.417 120.472 -5.055 RESID 45 (F): HA 5.997 5.997 5.144 0.853 RESID 45 (F): CA 55.167 55.167 54.281 0.886 RESID 45 (F): CB 43.712 43.712 42.125 1.587 RESID 45 (F): H 7.680 7.680 7.453 0.227 RESID 46 (E): N 119.543 119.543 121.543 -2.000 RESID 46 (E): HA 5.140 5.140 4.643 0.497 RESID 46 (E): CA 54.955 54.955 54.816 0.139 RESID 46 (E): CB 33.072 33.072 30.799 2.273 RESID 46 (E): H 9.210 9.210 8.552 0.658 RESID 47 (L): N 127.871 127.871 127.521 0.350 RESID 47 (L): HA 5.695 5.695 4.494 1.201 RESID 47 (L): CA 53.073 53.073 54.655 -1.582 RESID 47 (L): CB 47.358 47.358 41.720 5.638 RESID 47 (L): H 9.138 9.138 8.270 0.868 RESID 48 (T): N 121.524 121.524 122.981 -1.457 RESID 48 (T): HA 5.631 5.631 4.537 1.094 RESID 48 (T): CA 61.022 61.022 61.791 -0.769 RESID 48 (T): CB 71.321 71.321 71.145 0.176 RESID 48 (T): H 9.346 9.346 8.000 1.346 RESID 49 (N): N 121.340 121.340 125.029 -3.689 RESID 49 (N): HA 4.899 4.899 4.772 0.127 RESID 49 (N): CA 51.532 51.532 52.404 -0.872 RESID 49 (N): CB 39.518 39.518 38.082 1.436 RESID 49 (N): H 7.464 7.464 9.048 -1.584 RESID 50 (T): N 117.728 117.728 116.946 0.782 RESID 50 (T): HA 4.829 4.829 4.266 0.563 RESID 50 (T): CA 60.820 60.820 63.813 -2.993 RESID 50 (T): CB 67.094 67.094 69.072 -1.978 RESID 50 (T): H 8.412 8.412 7.972 0.440 RESID 51 (T): N 111.759 111.759 113.525 -1.766 RESID 51 (T): HA 4.811 4.811 4.218 0.593 RESID 51 (T): CA 61.545 61.545 61.744 -0.199 RESID 51 (T): CB 71.102 71.102 70.217 0.885 RESID 51 (T): H 7.893 7.893 7.653 0.240 RESID 52 (E): N 113.104 113.104 116.315 -3.211 RESID 52 (E): HA 4.293 4.293 4.484 -0.191 RESID 52 (E): CA 55.785 55.785 55.698 0.087 RESID 52 (E): CB 30.000 30.000 30.211 -0.211 RESID 52 (E): H 8.429 8.429 8.538 -0.109 RESID 53 (K): N 117.761 117.761 120.815 -3.054 RESID 53 (K): HA 4.734 4.734 4.531 0.203 RESID 53 (K): CA 54.257 54.257 55.546 -1.289 RESID 53 (K): CB 36.559 36.559 34.470 2.089 RESID 53 (K): H 8.082 8.082 7.721 0.361 RESID 54 (T): N 117.683 117.683 117.054 0.629 RESID 54 (T): HA 4.148 4.148 4.547 -0.399 RESID 54 (T): CA 64.263 64.263 61.931 2.333 RESID 54 (T): H 8.456 8.456 8.379 0.077 RESID 55 (Q): N 120.501 120.501 120.630 -0.129 RESID 55 (Q): HA 4.706 4.706 4.111 0.595 RESID 55 (Q): CA 53.329 53.329 56.550 -3.221 RESID 55 (Q): CB 31.772 31.772 29.349 2.422 RESID 55 (Q): H 7.808 7.808 8.041 -0.233 RESID 56 (N): N 119.770 119.770 115.910 3.860 RESID 56 (N): HA 4.758 4.758 4.819 -0.061 RESID 56 (N): CA 54.054 54.054 54.763 -0.709 RESID 56 (N): CB 40.984 40.984 39.595 1.389 RESID 56 (N): H 8.867 8.867 8.297 0.570 RESID 57 (I): N 126.827 126.827 119.573 7.254 RESID 57 (I): HA 3.194 3.194 4.172 -0.978 RESID 57 (I): CA 67.562 67.562 63.990 3.572 RESID 57 (I): CB 37.098 37.098 39.056 -1.958 RESID 57 (I): H 8.527 8.527 7.879 0.648 RESID 58 (Q): N 118.287 118.287 120.918 -2.631 RESID 58 (Q): HA 3.723 3.723 4.174 -0.451 RESID 58 (Q): CA 60.514 60.514 59.565 0.949 RESID 58 (Q): CB 27.790 27.790 28.594 -0.804 RESID 58 (Q): H 7.916 7.916 8.233 -0.317 RESID 59 (L): N 115.970 115.970 118.667 -2.697 RESID 59 (L): HA 3.948 3.948 4.069 -0.121 RESID 59 (L): CA 57.705 57.705 57.602 0.103 RESID 59 (L): CB 41.181 41.181 41.093 0.088 RESID 59 (L): H 8.114 8.114 8.029 0.085 RESID 60 (M): N 118.876 118.876 116.916 1.960 RESID 60 (M): HA 3.433 3.433 4.041 -0.608 RESID 60 (M): CA 60.831 60.831 58.623 2.208 RESID 60 (M): CB 33.127 33.127 33.044 0.083 RESID 60 (M): H 7.990 7.990 8.244 -0.254 RESID 61 (I): N 115.402 115.402 121.722 -6.320 RESID 61 (I): HA 3.458 3.458 3.749 -0.291 RESID 61 (I): CA 63.751 63.751 63.952 -0.201 RESID 61 (I): CB 35.812 35.812 36.335 -0.523 RESID 61 (I): H 7.914 7.914 7.861 0.053 RESID 62 (Q): N 114.407 114.407 115.326 -0.919 RESID 62 (Q): HA 4.068 4.068 4.180 -0.112 RESID 62 (Q): CA 57.900 57.900 57.162 0.738 RESID 62 (Q): CB 28.576 28.576 28.958 -0.382 RESID 62 (Q): H 7.890 7.890 8.273 -0.383 RESID 63 (S): N 112.761 112.761 113.013 -0.252 RESID 63 (S): HA 4.107 4.107 4.516 -0.409 RESID 63 (S): CA 61.235 61.235 58.455 2.780 RESID 63 (S): CB 63.320 63.320 64.435 -1.115 RESID 63 (S): H 7.570 7.570 7.905 -0.335 RESID 64 (F): N 117.901 117.901 119.697 -1.796 RESID 64 (F): HA 3.456 3.456 5.179 -1.723 RESID 64 (F): CA 63.826 63.826 57.033 6.793 RESID 64 (F): CB 40.647 40.647 42.178 -1.531 RESID 64 (F): H 7.456 7.456 7.428 0.028 RESID 65 (M): N 117.747 117.747 116.052 1.695 RESID 65 (M): HA 4.975 4.975 4.916 0.059 RESID 65 (M): CA 54.753 54.753 54.285 0.468 RESID 65 (M): CB 37.189 37.189 34.187 3.002 RESID 65 (M): H 8.172 8.172 7.662 0.510 RESID 66 (E): N 124.224 124.224 125.092 -0.868 RESID 66 (E): HA 4.351 4.351 4.368 -0.017 RESID 66 (E): CA 54.433 54.433 55.185 -0.752 RESID 66 (E): CB 33.294 33.294 30.399 2.895 RESID 66 (E): H 8.564 8.564 8.406 0.158 RESID 67 (V): N 126.029 126.029 125.699 0.330 RESID 67 (V): HA 4.434 4.434 4.110 0.324 RESID 67 (V): CA 60.792 60.792 60.607 0.185 RESID 67 (V): CB 33.862 33.862 33.941 -0.079 RESID 67 (V): H 7.974 7.974 7.791 0.183 RESID 68 (S): N 118.914 118.914 121.257 -2.343 RESID 68 (S): HA 5.135 5.135 4.928 0.207 RESID 68 (S): CA 57.455 57.455 57.472 -0.017 RESID 68 (S): CB 67.691 67.691 66.199 1.492 RESID 68 (S): H 8.899 8.899 7.852 1.047 RESID 69 (Q): N 113.036 113.036 118.684 -5.648 RESID 69 (Q): HA 4.610 4.610 4.695 -0.085 RESID 69 (Q): CA 56.376 56.376 54.389 1.987 RESID 69 (Q): CB 35.685 35.685 33.982 1.703 RESID 69 (Q): H 8.287 8.287 8.147 0.140 RESID 70 (T): N 115.321 115.321 117.492 -2.171 RESID 70 (T): HA 4.510 4.510 4.191 0.319 RESID 70 (T): CA 62.228 62.228 63.895 -1.667 RESID 70 (T): CB 69.190 69.190 68.612 0.578 RESID 70 (T): H 8.393 8.393 8.589 -0.196 RESID 71 (V): N 124.536 124.536 126.939 -2.403 RESID 71 (V): HA 3.983 3.983 4.185 -0.202 RESID 71 (V): CA 61.379 61.379 61.653 -0.274 RESID 71 (V): CB 34.505 34.505 32.461 2.044 RESID 71 (V): H 8.716 8.716 8.395 0.321 RESID 72 (H): HA 4.253 4.253 4.318 -0.065 RESID 72 (H): CA 55.959 55.959 57.020 -1.061 RESID 72 (H): CB 27.537 27.537 29.173 -1.636 RESID 73 (G): N 101.723 101.723 104.896 -3.173 RESID 73 (G): CA 45.529 45.529 44.779 0.750 RESID 73 (G): H 8.407 8.407 8.243 0.164 RESID 74 (K): N 119.652 119.652 120.238 -0.586 RESID 74 (K): HA 4.506 4.506 4.503 0.003 RESID 74 (K): CA 54.335 54.335 55.536 -1.201 RESID 74 (K): CB 35.167 35.167 35.446 -0.279 RESID 74 (K): H 7.594 7.594 7.325 0.269 RESID 75 (A): N 126.103 126.103 129.070 -2.967 RESID 75 (A): HA 4.163 4.163 4.341 -0.178 RESID 75 (A): CA 52.616 52.616 52.693 -0.077 RESID 75 (A): CB 19.103 19.103 19.255 -0.152 RESID 75 (A): H 8.461 8.461 8.602 -0.141 RESID 76 (Q): N 122.907 122.907 123.198 -0.291 RESID 76 (Q): HA 4.424 4.424 4.440 -0.016 RESID 76 (Q): CA 54.344 54.344 53.995 0.349 RESID 76 (Q): CB 31.224 31.224 31.966 -0.742 RESID 76 (Q): H 8.755 8.755 8.608 0.147 RESID 77 (N): N 123.222 123.222 125.200 -1.978 RESID 77 (N): HA 4.631 4.631 4.554 0.077 RESID 77 (N): CA 53.665 53.665 53.951 -0.286 RESID 77 (N): CB 37.800 37.800 38.514 -0.715 RESID 77 (N): H 8.604 8.604 8.823 -0.219 RESID 78 (L): N 120.379 120.379 127.926 -7.547 RESID 78 (L): HA 4.462 4.462 4.274 0.188 RESID 78 (L): CA 54.399 54.399 55.489 -1.090 RESID 78 (L): CB 40.109 40.109 41.180 -1.071 RESID 78 (L): H 8.385 8.385 8.350 0.035 RESID 79 (Q): N 119.736 119.736 121.072 -1.336 RESID 79 (Q): HA 4.351 4.351 4.877 -0.526 RESID 79 (Q): CA 54.189 54.189 53.667 0.522 RESID 79 (Q): CB 30.978 30.978 31.286 -0.308 RESID 79 (Q): H 9.012 9.012 8.000 1.012 RESID 80 (Y): N 121.366 121.366 122.389 -1.023 RESID 80 (Y): HA 4.407 4.407 4.537 -0.130 RESID 80 (Y): CA 57.706 57.706 59.665 -1.959 RESID 80 (Y): CB 39.071 39.071 38.686 0.385 RESID 80 (Y): H 8.108 8.108 8.951 -0.843 RESID 81 (A): N 130.881 130.881 130.344 0.537 RESID 81 (A): HA 4.293 4.293 4.348 -0.055 RESID 81 (A): CA 50.563 50.563 50.861 -0.298 RESID 81 (A): CB 20.178 20.178 20.214 -0.036 RESID 81 (A): H 7.087 7.087 7.360 -0.273 RESID 82 (V): N 121.155 121.155 121.829 -0.674 RESID 82 (V): HA 3.621 3.621 4.165 -0.543 RESID 82 (V): CA 63.290 63.290 63.188 0.102 RESID 82 (V): CB 31.566 31.566 32.967 -1.401 RESID 82 (V): H 8.741 8.741 8.513 0.228 RESID 83 (L): N 126.312 126.312 121.548 4.764 RESID 83 (L): HA 4.675 4.675 4.916 -0.241 RESID 83 (L): CA 53.754 53.754 54.335 -0.581 RESID 83 (L): CB 45.358 45.358 44.784 0.574 RESID 83 (L): H 8.186 8.186 7.784 0.402 RESID 84 (T): N 111.971 111.971 110.939 1.032 RESID 84 (T): HA 4.271 4.271 4.225 0.046 RESID 84 (T): CA 61.429 61.429 63.938 -2.509 RESID 84 (T): CB 69.548 69.548 69.292 0.256 RESID 84 (T): H 8.562 8.562 8.363 0.199 RESID 85 (D): N 120.660 120.660 119.229 1.431 RESID 85 (D): HA 4.423 4.423 4.836 -0.413 RESID 85 (D): CA 53.912 53.912 53.233 0.679 RESID 85 (D): CB 41.526 41.526 42.872 -1.346 RESID 85 (D): H 8.230 8.230 7.841 0.389 RESID 86 (S): N 111.879 111.879 117.170 -5.291 RESID 86 (S): HA 4.760 4.760 4.971 -0.211 RESID 86 (S): CA 55.841 55.841 54.375 1.466 RESID 86 (S): CB 65.439 65.439 65.134 0.305 RESID 86 (S): H 8.491 8.491 8.358 0.133 RESID 87 (P): HA 4.264 4.264 4.222 0.042 RESID 87 (P): CA 63.136 63.136 64.101 -0.965 RESID 87 (P): CB 31.420 31.420 31.536 -0.116 RESID 88 (F): N 114.380 114.380 118.140 -3.760 RESID 88 (F): HA 4.850 4.850 4.687 0.163 RESID 88 (F): CA 55.237 55.237 55.447 -0.210 RESID 88 (F): CB 38.836 38.836 37.247 1.589 RESID 88 (F): H 7.530 7.530 7.416 0.114 RESID 89 (Q): N 120.034 120.034 120.967 -0.933 RESID 89 (Q): HA 3.508 3.508 4.014 -0.506 RESID 89 (Q): CA 59.421 59.421 58.295 1.126 RESID 89 (Q): CB 29.214 29.214 28.216 0.998 RESID 89 (Q): H 7.159 7.159 7.856 -0.697 RESID 90 (D): N 113.912 113.912 117.783 -3.871 RESID 90 (D): HA 4.191 4.191 4.307 -0.116 RESID 90 (D): CA 56.751 56.751 58.204 -1.453 RESID 90 (D): CB 39.127 39.127 40.651 -1.524 RESID 90 (D): H 8.613 8.613 8.597 0.016 RESID 91 (K): N 117.511 117.511 118.156 -0.645 RESID 91 (K): HA 4.037 4.037 4.057 -0.020 RESID 91 (K): CA 58.560 58.560 58.397 0.163 RESID 91 (K): CB 34.402 34.402 31.412 2.990 RESID 91 (K): H 7.255 7.255 8.533 -1.278 RESID 92 (L): N 120.101 120.101 121.468 -1.367 RESID 92 (L): HA 4.192 4.192 4.159 0.033 RESID 92 (L): CA 57.164 57.164 56.553 0.611 RESID 92 (L): CB 42.008 42.008 41.908 0.100 RESID 92 (L): H 8.073 8.073 7.700 0.373 RESID 93 (D): N 119.083 119.083 118.184 0.899 RESID 93 (D): HA 4.303 4.303 4.567 -0.264 RESID 93 (D): CA 56.796 56.796 55.312 1.484 RESID 93 (D): CB 40.124 40.124 40.312 -0.188 RESID 93 (D): H 8.623 8.623 7.699 0.924 RESID 94 (R): N 114.229 114.229 118.911 -4.682 RESID 94 (R): HA 4.255 4.255 4.458 -0.203 RESID 94 (R): CA 56.670 56.670 55.002 1.668 RESID 94 (R): CB 29.763 29.763 28.967 0.796 RESID 94 (R): H 7.090 7.090 7.640 -0.550 RESID 95 (L): N 114.999 114.999 116.483 -1.484 RESID 95 (L): HA 3.867 3.867 4.638 -0.771 RESID 95 (L): CA 57.695 57.695 55.309 2.386 RESID 95 (L): CB 41.667 41.667 42.969 -1.302 RESID 95 (L): H 7.586 7.586 7.400 0.186 RESID 96 (A): N 114.369 114.369 118.721 -4.352 RESID 96 (A): HA 4.337 4.337 4.448 -0.111 RESID 96 (A): CA 51.941 51.941 51.381 0.560 RESID 96 (A): CB 19.587 19.587 19.004 0.583 RESID 96 (A): H 6.963 6.963 7.830 -0.867 RESID 97 (D): N 118.557 118.557 118.384 0.173 RESID 97 (D): HA 4.720 4.720 4.796 -0.076 RESID 97 (D): CA 53.723 53.723 52.520 1.203 RESID 97 (D): CB 42.898 42.898 43.905 -1.007 RESID 97 (D): H 7.640 7.640 7.919 -0.279 RESID 98 (E): N 115.138 115.138 117.615 -2.477 RESID 98 (E): HA 4.932 4.932 4.628 0.304 RESID 98 (E): CA 54.499 54.499 56.763 -2.264 RESID 98 (E): CB 31.990 31.990 31.131 0.859 RESID 98 (E): H 8.202 8.202 8.360 -0.158 RESID 99 (I): N 117.154 117.154 113.956 3.198 RESID 99 (I): HA 4.581 4.581 4.548 0.033 RESID 99 (I): CA 58.233 58.233 58.526 -0.293 RESID 99 (I): CB 41.741 41.741 40.310 1.431 RESID 99 (I): H 9.169 9.169 8.070 1.099 RESID 100 (N): N 128.798 128.798 118.538 10.260 RESID 100 (N): HA 4.769 4.769 5.190 -0.421 RESID 100 (N): CA 52.778 52.778 50.662 2.116 RESID 100 (N): CB 37.750 37.750 40.105 -2.355 RESID 100 (N): H 9.529 9.529 8.758 0.771 RESID 101 (P): HA 3.880 3.880 4.923 -1.043 RESID 101 (P): CA 64.788 64.788 63.431 1.357 RESID 101 (P): CB 31.572 31.572 30.736 0.836 RESID 102 (G): N 113.286 113.286 113.470 -0.184 RESID 102 (G): CA 45.541 45.541 44.829 0.712 RESID 102 (G): H 9.296 9.296 8.361 0.935 RESID 103 (E): N 121.918 121.918 119.853 2.065 RESID 103 (E): HA 4.334 4.334 4.683 -0.349 RESID 103 (E): CA 56.048 56.048 55.068 0.980 RESID 103 (E): CB 32.046 32.046 32.332 -0.286 RESID 103 (E): H 7.990 7.990 7.691 0.299 RESID 104 (T): N 117.994 117.994 117.028 0.966 RESID 104 (T): HA 5.633 5.633 4.566 1.067 RESID 104 (T): CA 61.439 61.439 61.765 -0.326 RESID 104 (T): CB 70.799 70.799 68.005 2.794 RESID 104 (T): H 8.274 8.274 8.398 -0.124 RESID 105 (I): N 121.147 121.147 123.891 -2.744 RESID 105 (I): HA 4.661 4.661 4.660 0.001 RESID 105 (I): CA 57.957 57.957 59.227 -1.270 RESID 105 (I): CB 43.159 43.159 40.708 2.451 RESID 105 (I): H 9.287 9.287 7.952 1.335 RESID 106 (Q): N 120.172 120.172 116.909 3.263 RESID 106 (Q): HA 5.051 5.051 4.550 0.501 RESID 106 (Q): CA 54.356 54.356 54.572 -0.216 RESID 106 (Q): CB 29.428 29.428 32.065 -2.637 RESID 106 (Q): H 8.187 8.187 8.224 -0.037 RESID 107 (G): N 107.295 107.295 106.346 0.949 RESID 107 (G): CA 43.450 43.450 45.630 -2.179 RESID 107 (G): H 7.603 7.603 7.910 -0.307 RESID 108 (A): N 118.777 118.777 120.094 -1.317 RESID 108 (A): HA 5.381 5.381 4.174 1.207 RESID 108 (A): CA 50.255 50.255 50.953 -0.698 RESID 108 (A): CB 23.229 23.229 21.818 1.411 RESID 108 (A): H 7.070 7.070 7.690 -0.620 RESID 109 (Y): N 119.503 119.503 117.542 1.961 RESID 109 (Y): HA 4.974 4.974 4.686 0.288 RESID 109 (Y): CA 53.835 53.835 57.015 -3.180 RESID 109 (Y): CB 43.864 43.864 40.333 3.531 RESID 109 (Y): H 8.826 8.826 8.167 0.659 RESID 110 (P): HA 4.698 4.698 4.262 0.436 RESID 110 (P): CA 59.900 59.900 62.624 -2.724 RESID 110 (P): CB 32.590 32.590 32.721 -0.131 RESID 111 (Y): N 121.125 121.125 118.945 2.180 RESID 111 (Y): HA 4.635 4.635 5.295 -0.660 RESID 111 (Y): CA 56.766 56.766 56.152 0.614 RESID 111 (Y): CB 41.651 41.651 42.203 -0.552 RESID 111 (Y): H 8.549 8.549 7.728 0.821 RESID 112 (E): N 120.209 120.209 120.207 0.002 RESID 112 (E): HA 4.053 4.053 4.369 -0.316 RESID 112 (E): CA 55.527 55.527 57.454 -1.927 RESID 112 (E): CB 30.690 30.690 30.336 0.354 RESID 112 (E): H 8.684 8.684 8.678 0.006 RESID 113 (F): N 120.239 120.239 124.043 -3.804 RESID 113 (F): HA 4.184 4.184 4.746 -0.562 RESID 113 (F): CA 61.112 61.112 57.185 3.927 RESID 113 (F): CB 39.856 39.856 39.935 -0.079 RESID 113 (F): H 7.304 7.304 8.738 -1.434 RESID 114 (I): N 118.751 118.751 120.728 -1.977 RESID 114 (I): HA 4.056 4.056 3.670 0.386 RESID 114 (I): CA 64.556 64.556 64.537 0.019 RESID 114 (I): CB 37.905 37.905 37.672 0.232 RESID 114 (I): H 8.087 8.087 8.098 -0.011 RESID 115 (N): N 114.845 114.845 116.725 -1.880 RESID 115 (N): HA 4.717 4.717 4.643 0.074 RESID 115 (N): CA 52.000 52.000 52.582 -0.582 RESID 115 (N): CB 40.457 40.457 37.428 3.029 RESID 115 (N): H 8.469 8.469 8.537 -0.068 RESID 116 (E): N 125.239 125.239 119.372 5.867 RESID 116 (E): HA 2.482 2.482 3.183 -0.701 RESID 116 (E): CA 57.294 57.294 58.146 -0.852 RESID 116 (E): CB 29.030 29.030 28.963 0.067 RESID 116 (E): H 9.265 9.265 7.532 1.733 RESID 117 (N): N 115.333 115.333 115.390 -0.057 RESID 117 (N): HA 4.607 4.607 4.517 0.090 RESID 117 (N): CA 53.084 53.084 54.571 -1.486 RESID 117 (N): CB 39.189 39.189 38.794 0.395 RESID 117 (N): H 8.177 8.177 8.450 -0.273 RESID 118 (K): N 118.115 118.115 120.064 -1.949 RESID 118 (K): HA 4.720 4.720 4.553 0.167 RESID 118 (K): CA 52.858 52.858 52.906 -0.048 RESID 118 (K): CB 34.130 34.130 31.829 2.301 RESID 118 (K): H 7.131 7.131 7.075 0.056 RESID 119 (P): HA 4.374 4.374 4.289 0.085 RESID 119 (P): CA 62.414 62.414 62.337 0.077 RESID 119 (P): CB 33.189 33.189 31.883 1.306 RESID 120 (V): N 121.881 121.881 121.677 0.204 RESID 120 (V): HA 4.128 4.128 3.810 0.318 RESID 120 (V): CA 61.730 61.730 60.843 0.887 RESID 120 (V): CB 33.590 33.590 31.008 2.582 RESID 120 (V): H 8.969 8.969 7.898 1.071 RESID 121 (H): N 124.718 124.718 128.707 -3.989 RESID 121 (H): HA 4.813 4.813 4.379 0.434 RESID 121 (H): CA 55.260 55.260 54.444 0.816 RESID 121 (H): CB 30.080 30.080 28.285 1.795 RESID 121 (H): H 8.936 8.936 8.267 0.669 RESID 122 (F): N 124.491 124.491 125.647 -1.156 RESID 122 (F): HA 4.387 4.387 4.145 0.242 RESID 122 (F): CA 56.676 56.676 58.342 -1.666 RESID 122 (F): CB 41.204 41.204 39.178 2.026 RESID 122 (F): H 8.926 8.926 8.031 0.895 RESID 123 (K): N 120.406 120.406 121.565 -1.159 RESID 123 (K): HA 4.491 4.491 4.290 0.201 RESID 123 (K): CA 54.386 54.386 54.806 -0.420 RESID 123 (K): CB 35.798 35.798 35.320 0.478 RESID 123 (K): H 8.355 8.355 8.055 0.300 RESID 124 (F): N 120.066 120.066 120.291 -0.225 RESID 124 (F): HA 5.526 5.526 5.121 0.405 RESID 124 (F): CA 56.522 56.522 57.255 -0.733 RESID 124 (F): CB 41.736 41.736 40.252 1.484 RESID 124 (F): H 8.202 8.202 8.005 0.197 RESID 125 (R): N 120.944 120.944 120.575 0.369 RESID 125 (R): HA 4.653 4.653 4.748 -0.095 RESID 125 (R): CA 55.400 55.400 53.995 1.405 RESID 125 (R): CB 33.254 33.254 33.455 -0.201 RESID 125 (R): H 8.873 8.873 8.368 0.505 RESID 126 (D): N 110.695 110.695 118.309 -7.614 RESID 126 (D): HA 4.677 4.677 5.153 -0.476 RESID 126 (D): H 8.204 8.204 8.451 -0.247 RESID 127 (R): HA 4.349 4.349 4.494 -0.145 RESID 127 (R): CA 54.368 54.368 55.581 -1.213 RESID 127 (R): CB 31.812 31.812 28.100 3.712 RESID 130 (S): N 111.054 111.054 115.005 -3.951 RESID 130 (S): HA 4.112 4.112 4.655 -0.543 RESID 130 (S): CA 58.364 58.364 58.480 -0.116 RESID 130 (S): CB 63.493 63.493 65.387 -1.894 RESID 130 (S): H 7.687 7.687 7.686 0.001 RESID 131 (L): HA 4.352 4.352 4.578 -0.226 RESID 131 (L): CA 54.468 54.468 54.970 -0.502 RESID 131 (L): CB 41.982 41.982 42.580 -0.598 RESID 132 (D): N 119.611 119.611 120.480 -0.869 RESID 132 (D): HA 4.545 4.545 4.858 -0.313 RESID 132 (D): CA 54.078 54.078 53.812 0.266 RESID 132 (D): CB 42.334 42.334 41.539 0.795 RESID 132 (D): H 8.098 8.098 7.888 0.210 RESID 133 (E): HA 4.373 4.373 4.129 0.244 RESID 133 (E): CA 54.400 54.400 56.085 -1.685 RESID 133 (E): CB 29.351 29.351 29.621 -0.270 RESID 134 (P): HA 4.324 4.324 4.559 -0.235 RESID 134 (P): CA 63.209 63.209 62.771 0.438 RESID 134 (P): CB 32.108 32.108 32.257 -0.148 RESID 135 (I): N 118.841 118.841 118.701 0.140 RESID 135 (I): HA 3.940 3.940 4.193 -0.253 RESID 135 (I): CA 61.885 61.885 61.551 0.334 RESID 135 (I): CB 39.231 39.231 38.991 0.240 RESID 135 (I): H 8.616 8.616 8.367 0.249 RESID 136 (A): N 116.964 116.964 120.522 -3.558 RESID 136 (A): HA 4.489 4.489 4.699 -0.210 RESID 136 (A): CA 51.399 51.399 51.003 0.396 RESID 136 (A): CB 23.733 23.733 21.389 2.344 RESID 136 (A): H 7.498 7.498 7.408 0.090 RESID 137 (S): N 111.352 111.352 114.301 -2.949 RESID 137 (S): HA 5.311 5.311 4.993 0.318 RESID 137 (S): CA 57.052 57.052 57.758 -0.706 RESID 137 (S): CB 66.300 66.300 65.568 0.732 RESID 137 (S): H 8.301 8.301 8.159 0.142 RESID 138 (E): N 120.270 120.270 123.839 -3.569 RESID 138 (E): HA 4.471 4.471 4.669 -0.198 RESID 138 (E): CA 56.529 56.529 56.182 0.347 RESID 138 (E): CB 34.325 34.325 33.666 0.659 RESID 138 (E): H 9.008 9.008 8.431 0.577 RESID 139 (E): N 124.822 124.822 125.667 -0.845 RESID 139 (E): HA 5.147 5.147 4.352 0.795 RESID 139 (E): CA 54.777 54.777 57.021 -2.244 RESID 139 (E): CB 30.980 30.980 30.051 0.929 RESID 139 (E): H 8.647 8.647 8.692 -0.045 RESID 140 (I): N 124.822 124.822 125.741 -0.919 RESID 140 (I): HA 4.233 4.233 4.457 -0.224 RESID 140 (I): CA 61.156 61.156 61.191 -0.036 RESID 140 (I): CB 41.994 41.994 40.607 1.387 RESID 140 (I): H 9.209 9.209 8.253 0.956 RESID 141 (T): N 124.142 124.142 123.610 0.532 RESID 141 (T): HA 4.241 4.241 4.196 0.045 RESID 141 (T): CA 62.843 62.843 63.223 -0.380 RESID 141 (T): CB 68.621 68.621 69.257 -0.636 RESID 141 (T): H 8.659 8.659 8.688 -0.029 RESID 142 (I): N 129.932 129.932 116.827 13.105 RESID 142 (I): HA 3.894 3.894 3.869 0.025 RESID 142 (I): CA 61.555 61.555 61.593 -0.038 RESID 142 (I): CB 37.917 37.917 37.901 0.016 RESID 142 (I): H 8.761 8.761 7.832 0.929 N HA C CA CB H RESID 3 (E): -1.769 -0.322 ----- 0.602 -1.068 0.151 RESID 4 (V): -0.317 -0.171 ----- -0.367 0.300 -0.096 RESID 5 (L): 1.980 -0.309 ----- 0.123 -1.165 -0.004 RESID 6 (A): 1.500 0.252 ----- -0.396 1.864 -0.707 RESID 7 (T): 1.340 0.330 ----- -2.005 2.731 -0.384 RESID 8 (S): 5.290 0.442 ----- -1.994 1.192 -0.045 RESID 9 (I): 2.102 -0.217 ----- -0.542 -0.556 0.565 RESID 10 (G): 1.624 ----- ----- 0.302 ----- 0.218 RESID 11 (T): 0.625 -0.006 ----- -1.634 1.479 0.708 RESID 12 (Y): -2.490 -0.267 ----- -0.771 1.910 -0.215 RESID 13 (E): -1.833 -0.122 ----- -0.963 0.492 -0.853 RESID 14 (N): 5.766 -0.309 ----- 0.395 0.005 0.335 RESID 15 (R): -5.509 -0.216 ----- -0.473 -1.034 -0.057 RESID 16 (T): -0.182 0.310 ----- 0.126 -1.669 -0.610 RESID 17 (L): 5.005 -0.194 ----- -0.475 0.969 0.588 RESID 18 (L): 3.701 0.584 ----- -0.795 1.457 0.594 RESID 19 (V): -0.434 0.090 ----- -0.314 -0.837 0.732 RESID 20 (P): ----- -0.524 ----- 1.992 -0.118 ----- RESID 21 (D): ----- -0.127 ----- -0.725 1.031 ----- RESID 22 (G): 3.147 ----- ----- 1.807 ----- -0.006 RESID 23 (R): -4.462 0.912 ----- -2.583 2.224 -0.117 RESID 24 (L): 2.783 0.823 ----- -1.522 1.489 1.381 RESID 25 (A): 0.230 0.598 ----- -0.371 1.355 1.583 RESID 26 (L): -3.226 0.537 ----- -1.744 -1.138 0.103 RESID 27 (T): 2.892 -0.391 ----- 1.935 -2.165 0.259 RESID 28 (A): -4.489 -0.051 ----- 0.151 3.053 0.250 RESID 29 (L): -5.278 1.354 ----- -1.538 1.692 0.026 RESID 30 (H): -2.951 0.156 ----- -0.596 0.813 0.314 RESID 31 (K): 4.038 0.129 ----- 2.560 0.037 0.901 RESID 32 (G): 1.306 ----- ----- 1.745 ----- 0.523 RESID 33 (K): -1.732 0.429 ----- -0.264 1.655 -0.540 RESID 34 (D): 0.288 -0.134 ----- -0.251 -0.990 0.829 RESID 35 (Y): -0.280 0.153 ----- -0.693 -0.097 1.198 RESID 36 (Q): 0.210 -0.229 ----- -0.786 0.674 0.193 RESID 37 (G): -0.693 ----- ----- -0.523 ----- -0.145 RESID 38 (K): 4.557 -0.108 ----- -2.497 0.665 0.771 RESID 39 (P): ----- 0.038 ----- 0.380 2.518 ----- RESID 40 (M): -3.523 0.300 ----- -1.763 -6.526 0.691 RESID 41 (F): -10.375 0.786 ----- -0.799 -0.294 0.971 RESID 42 (Y): -5.868 0.500 ----- 0.085 -0.879 1.169 RESID 43 (V): -2.342 0.597 ----- 0.749 1.811 0.625 RESID 44 (L): 0.507 0.780 ----- 0.213 1.138 0.736 RESID 45 (F): -5.055 0.853 ----- 0.886 1.587 0.227 RESID 46 (E): -2.000 0.497 ----- 0.139 2.273 0.658 RESID 47 (L): 0.350 1.201 ----- -1.582 5.638 0.868 RESID 48 (T): -1.457 1.094 ----- -0.769 0.176 1.346 RESID 49 (N): -3.689 0.127 ----- -0.872 1.436 -1.584 RESID 50 (T): 0.782 0.563 ----- -2.993 -1.978 0.440 RESID 51 (T): -1.766 0.593 ----- -0.199 0.885 0.240 RESID 52 (E): -3.211 -0.191 ----- 0.087 -0.211 -0.109 RESID 53 (K): -3.054 0.203 ----- -1.289 2.089 0.361 RESID 54 (T): 0.629 -0.399 ----- 2.333 ----- 0.077 RESID 55 (Q): -0.129 0.595 ----- -3.221 2.422 -0.233 RESID 56 (N): 3.860 -0.061 ----- -0.709 1.389 0.570 RESID 57 (I): 7.254 -0.978 ----- 3.572 -1.958 0.648 RESID 58 (Q): -2.631 -0.451 ----- 0.949 -0.804 -0.317 RESID 59 (L): -2.697 -0.121 ----- 0.103 0.088 0.085 RESID 60 (M): 1.960 -0.608 ----- 2.208 0.083 -0.254 RESID 61 (I): -6.320 -0.291 ----- -0.201 -0.523 0.053 RESID 62 (Q): -0.919 -0.112 ----- 0.738 -0.382 -0.383 RESID 63 (S): -0.252 -0.409 ----- 2.780 -1.115 -0.335 RESID 64 (F): -1.796 -1.723 ----- 6.793 -1.531 0.028 RESID 65 (M): 1.695 0.059 ----- 0.468 3.002 0.510 RESID 66 (E): -0.868 -0.017 ----- -0.752 2.895 0.158 RESID 67 (V): 0.330 0.324 ----- 0.185 -0.079 0.183 RESID 68 (S): -2.343 0.207 ----- -0.017 1.492 1.047 RESID 69 (Q): -5.648 -0.085 ----- 1.987 1.703 0.140 RESID 70 (T): -2.171 0.319 ----- -1.667 0.578 -0.196 RESID 71 (V): -2.403 -0.202 ----- -0.274 2.044 0.321 RESID 72 (H): ----- -0.065 ----- -1.061 -1.636 ----- RESID 73 (G): -3.173 ----- ----- 0.750 ----- 0.164 RESID 74 (K): -0.586 0.003 ----- -1.201 -0.279 0.269 RESID 75 (A): -2.967 -0.178 ----- -0.077 -0.152 -0.141 RESID 76 (Q): -0.291 -0.016 ----- 0.349 -0.742 0.147 RESID 77 (N): -1.978 0.077 ----- -0.286 -0.715 -0.219 RESID 78 (L): -7.547 0.188 ----- -1.090 -1.071 0.035 RESID 79 (Q): -1.336 -0.526 ----- 0.522 -0.308 1.012 RESID 80 (Y): -1.023 -0.130 ----- -1.959 0.385 -0.843 RESID 81 (A): 0.537 -0.055 ----- -0.298 -0.036 -0.273 RESID 82 (V): -0.674 -0.543 ----- 0.102 -1.401 0.228 RESID 83 (L): 4.764 -0.241 ----- -0.581 0.574 0.402 RESID 84 (T): 1.032 0.046 ----- -2.509 0.256 0.199 RESID 85 (D): 1.431 -0.413 ----- 0.679 -1.346 0.389 RESID 86 (S): -5.291 -0.211 ----- 1.466 0.305 0.133 RESID 87 (P): ----- 0.042 ----- -0.965 -0.116 ----- RESID 88 (F): -3.760 0.163 ----- -0.210 1.589 0.114 RESID 89 (Q): -0.933 -0.506 ----- 1.126 0.998 -0.697 RESID 90 (D): -3.871 -0.116 ----- -1.453 -1.524 0.016 RESID 91 (K): -0.645 -0.020 ----- 0.163 2.990 -1.278 RESID 92 (L): -1.367 0.033 ----- 0.611 0.100 0.373 RESID 93 (D): 0.899 -0.264 ----- 1.484 -0.188 0.924 RESID 94 (R): -4.682 -0.203 ----- 1.668 0.796 -0.550 RESID 95 (L): -1.484 -0.771 ----- 2.386 -1.302 0.186 RESID 96 (A): -4.352 -0.111 ----- 0.560 0.583 -0.867 RESID 97 (D): 0.173 -0.076 ----- 1.203 -1.007 -0.279 RESID 98 (E): -2.477 0.304 ----- -2.264 0.859 -0.158 RESID 99 (I): 3.198 0.033 ----- -0.293 1.431 1.099 RESID 100 (N): 10.260 -0.421 ----- 2.116 -2.355 0.771 RESID 101 (P): ----- -1.043 ----- 1.357 0.836 ----- RESID 102 (G): -0.184 ----- ----- 0.712 ----- 0.935 RESID 103 (E): 2.065 -0.349 ----- 0.980 -0.286 0.299 RESID 104 (T): 0.966 1.067 ----- -0.326 2.794 -0.124 RESID 105 (I): -2.744 0.001 ----- -1.270 2.451 1.335 RESID 106 (Q): 3.263 0.501 ----- -0.216 -2.637 -0.037 RESID 107 (G): 0.949 ----- ----- -2.179 ----- -0.307 RESID 108 (A): -1.317 1.207 ----- -0.698 1.411 -0.620 RESID 109 (Y): 1.961 0.288 ----- -3.180 3.531 0.659 RESID 110 (P): ----- 0.436 ----- -2.724 -0.131 ----- RESID 111 (Y): 2.180 -0.660 ----- 0.614 -0.552 0.821 RESID 112 (E): 0.002 -0.316 ----- -1.927 0.354 0.006 RESID 113 (F): -3.804 -0.562 ----- 3.927 -0.079 -1.434 RESID 114 (I): -1.977 0.386 ----- 0.019 0.232 -0.011 RESID 115 (N): -1.880 0.074 ----- -0.582 3.029 -0.068 RESID 116 (E): 5.867 -0.701 ----- -0.852 0.067 1.733 RESID 117 (N): -0.057 0.090 ----- -1.486 0.395 -0.273 RESID 118 (K): -1.949 0.167 ----- -0.048 2.301 0.056 RESID 119 (P): ----- 0.085 ----- 0.077 1.306 ----- RESID 120 (V): 0.204 0.318 ----- 0.887 2.582 1.071 RESID 121 (H): -3.989 0.434 ----- 0.816 1.795 0.669 RESID 122 (F): -1.156 0.242 ----- -1.666 2.026 0.895 RESID 123 (K): -1.159 0.201 ----- -0.420 0.478 0.300 RESID 124 (F): -0.225 0.405 ----- -0.733 1.484 0.197 RESID 125 (R): 0.369 -0.095 ----- 1.405 -0.201 0.505 RESID 126 (D): -7.614 -0.476 ----- ----- ----- -0.247 RESID 127 (R): ----- -0.145 ----- -1.213 3.712 ----- RESID 130 (S): -3.951 -0.543 ----- -0.116 -1.894 0.001 RESID 131 (L): ----- -0.226 ----- -0.502 -0.598 ----- RESID 132 (D): -0.869 -0.313 ----- 0.266 0.795 0.210 RESID 133 (E): ----- 0.244 ----- -1.685 -0.270 ----- RESID 134 (P): ----- -0.235 ----- 0.438 -0.148 ----- RESID 135 (I): 0.140 -0.253 ----- 0.334 0.240 0.249 RESID 136 (A): -3.558 -0.210 ----- 0.396 2.344 0.090 RESID 137 (S): -2.949 0.318 ----- -0.706 0.732 0.142 RESID 138 (E): -3.569 -0.198 ----- 0.347 0.659 0.577 RESID 139 (E): -0.845 0.795 ----- -2.244 0.929 -0.045 RESID 140 (I): -0.919 -0.224 ----- -0.036 1.387 0.956 RESID 141 (T): 0.532 0.045 ----- -0.380 -0.636 -0.029 RESID 142 (I): 13.105 0.025 ----- -0.038 0.016 0.929 DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 126 Average Difference: 0.632 +/- 3.353 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 132 Average Difference: -0.028 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 138 Average Difference: 0.126 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 130 Average Difference: -0.481 +/- 1.562 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 126 Average Difference: -0.220 +/- 0.582 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.739 -0.244 RESID 2 (D): CA 54.610 54.610 54.067 0.543 RESID 2 (D): CB 41.142 41.142 41.196 -0.054 RESID 3 (E): N 120.353 120.353 119.585 0.768 RESID 3 (E): HA 4.120 4.120 4.051 0.069 RESID 3 (E): CA 56.797 56.797 56.552 0.245 RESID 3 (E): CB 30.364 30.364 28.941 1.423 RESID 3 (E): H 8.438 8.438 8.088 0.350 RESID 4 (V): N 120.733 120.733 113.885 6.848 RESID 4 (V): HA 3.930 3.930 3.789 0.141 RESID 4 (V): CA 62.266 62.266 63.646 -1.380 RESID 4 (V): CB 32.737 32.737 32.070 0.667 RESID 4 (V): H 8.157 8.157 7.733 0.424 RESID 5 (L): N 125.359 125.359 122.450 2.909 RESID 5 (L): HA 4.253 4.253 4.574 -0.321 RESID 5 (L): CA 54.692 54.692 54.035 0.657 RESID 5 (L): CB 42.510 42.510 43.288 -0.779 RESID 5 (L): H 8.214 8.214 8.263 -0.049 RESID 6 (A): N 124.193 124.193 127.901 -3.708 RESID 6 (A): HA 4.239 4.239 4.050 0.189 RESID 6 (A): CA 52.477 52.477 54.253 -1.776 RESID 6 (A): CB 19.385 19.385 17.489 1.896 RESID 6 (A): H 8.256 8.256 8.854 -0.598 RESID 7 (T): N 111.422 111.422 110.141 1.281 RESID 7 (T): HA 4.218 4.218 4.458 -0.240 RESID 7 (T): CA 61.477 61.477 61.336 0.141 RESID 7 (T): CB 69.698 69.698 69.839 -0.141 RESID 7 (T): H 7.925 7.925 8.055 -0.130 RESID 8 (S): N 116.615 116.615 115.184 1.431 RESID 8 (S): HA 4.415 4.415 4.111 0.304 RESID 8 (S): CA 58.044 58.044 59.907 -1.863 RESID 8 (S): CB 63.794 63.794 62.698 1.096 RESID 8 (S): H 8.149 8.149 7.939 0.210 RESID 9 (I): N 120.442 120.442 119.697 0.745 RESID 9 (I): HA 4.077 4.077 4.246 -0.169 RESID 9 (I): CA 61.296 61.296 61.569 -0.273 RESID 9 (I): CB 39.032 39.032 38.311 0.721 RESID 9 (I): H 8.089 8.089 7.458 0.631 RESID 10 (G): N 108.657 108.657 108.670 -0.013 RESID 10 (G): CA 45.422 45.422 44.480 0.942 RESID 10 (G): H 8.076 8.076 8.257 -0.181 RESID 11 (T): N 110.380 110.380 116.788 -6.408 RESID 11 (T): HA 4.481 4.481 4.677 -0.196 RESID 11 (T): CA 60.114 60.114 60.890 -0.776 RESID 11 (T): CB 72.694 72.694 71.660 1.034 RESID 11 (T): H 8.485 8.485 7.829 0.656 RESID 12 (Y): N 121.121 121.121 127.561 -6.440 RESID 12 (Y): HA 5.113 5.113 4.989 0.124 RESID 12 (Y): CA 56.585 56.585 56.163 0.422 RESID 12 (Y): CB 41.380 41.380 38.694 2.686 RESID 12 (Y): H 8.371 8.371 8.756 -0.385 RESID 13 (E): N 123.546 123.546 124.531 -0.985 RESID 13 (E): HA 3.980 3.980 4.098 -0.118 RESID 13 (E): CA 54.655 54.655 56.099 -1.444 RESID 13 (E): CB 32.322 32.322 31.565 0.757 RESID 13 (E): H 7.606 7.606 8.333 -0.727 RESID 14 (N): N 122.345 122.345 115.731 6.614 RESID 14 (N): HA 4.042 4.042 4.317 -0.275 RESID 14 (N): CA 54.164 54.164 53.837 0.327 RESID 14 (N): CB 37.106 37.106 37.242 -0.136 RESID 14 (N): H 9.101 9.101 8.789 0.312 RESID 15 (R): N 109.965 109.965 114.870 -4.905 RESID 15 (R): HA 3.663 3.663 3.950 -0.287 RESID 15 (R): CA 56.613 56.613 57.010 -0.397 RESID 15 (R): CB 27.468 27.468 28.590 -1.122 RESID 15 (R): H 8.341 8.341 8.499 -0.158 RESID 16 (T): N 111.186 111.186 112.172 -0.986 RESID 16 (T): HA 4.854 4.854 4.554 0.300 RESID 16 (T): CA 61.606 61.606 61.725 -0.119 RESID 16 (T): CB 70.614 70.614 72.410 -1.796 RESID 16 (T): H 6.798 6.798 7.576 -0.778 RESID 17 (L): N 130.576 130.576 126.946 3.630 RESID 17 (L): HA 4.786 4.786 5.008 -0.222 RESID 17 (L): CA 53.360 53.360 53.769 -0.409 RESID 17 (L): CB 45.303 45.303 44.324 0.979 RESID 17 (L): H 9.474 9.474 8.759 0.715 RESID 18 (L): N 128.353 128.353 125.645 2.708 RESID 18 (L): HA 4.814 4.814 4.467 0.347 RESID 18 (L): CA 54.527 54.527 54.473 0.054 RESID 18 (L): CB 44.038 44.038 43.298 0.740 RESID 18 (L): H 8.818 8.818 8.103 0.715 RESID 19 (V): N 117.630 117.630 118.929 -1.299 RESID 19 (V): HA 4.723 4.723 4.665 0.058 RESID 19 (V): CA 58.097 58.097 59.617 -1.520 RESID 19 (V): CB 33.060 33.060 33.406 -0.346 RESID 19 (V): H 8.453 8.453 7.799 0.654 RESID 20 (P): HA 4.052 4.052 4.464 -0.412 RESID 20 (P): CA 66.244 66.244 64.619 1.625 RESID 20 (P): CB 31.738 31.738 32.416 -0.678 RESID 21 (D): HA 4.315 4.315 4.648 -0.333 RESID 21 (D): CA 54.850 54.850 56.005 -1.155 RESID 21 (D): CB 42.022 42.022 41.335 0.687 RESID 22 (G): N 106.832 106.832 104.094 2.738 RESID 22 (G): CA 47.252 47.252 44.938 2.314 RESID 22 (G): H 7.496 7.496 7.795 -0.299 RESID 23 (R): N 115.061 115.061 120.899 -5.838 RESID 23 (R): HA 5.346 5.346 4.559 0.787 RESID 23 (R): CA 52.996 52.996 56.193 -3.197 RESID 23 (R): CB 34.254 34.254 31.561 2.693 RESID 23 (R): H 7.883 7.883 7.995 -0.112 RESID 24 (L): N 127.899 127.899 123.643 4.256 RESID 24 (L): HA 5.380 5.380 4.675 0.705 RESID 24 (L): CA 53.067 53.067 53.582 -0.515 RESID 24 (L): CB 45.975 45.975 45.112 0.863 RESID 24 (L): H 9.178 9.178 7.845 1.333 RESID 25 (A): N 128.627 128.627 119.574 9.053 RESID 25 (A): HA 5.253 5.253 4.513 0.740 RESID 25 (A): CA 49.903 49.903 51.459 -1.556 RESID 25 (A): CB 21.479 21.479 21.319 0.160 RESID 25 (A): H 9.285 9.285 8.133 1.152 RESID 26 (L): N 122.462 122.462 122.848 -0.386 RESID 26 (L): HA 4.721 4.721 4.594 0.127 RESID 26 (L): CA 54.460 54.460 54.342 0.118 RESID 26 (L): CB 40.440 40.440 39.478 0.962 RESID 26 (L): H 8.780 8.780 8.735 0.045 RESID 27 (T): N 118.381 118.381 117.052 1.329 RESID 27 (T): HA 4.003 4.003 4.260 -0.257 RESID 27 (T): CA 63.523 63.523 63.564 -0.041 RESID 27 (T): CB 68.499 68.499 69.741 -1.242 RESID 27 (T): H 8.890 8.890 8.229 0.661 RESID 28 (A): N 119.157 119.157 122.140 -2.983 RESID 28 (A): HA 4.245 4.245 4.343 -0.098 RESID 28 (A): CA 52.520 52.520 51.738 0.782 RESID 28 (A): CB 22.603 22.603 19.715 2.889 RESID 28 (A): H 7.552 7.552 7.483 0.069 RESID 29 (L): N 118.420 118.420 124.545 -6.125 RESID 29 (L): HA 5.486 5.486 4.162 1.324 RESID 29 (L): CA 53.939 53.939 55.370 -1.431 RESID 29 (L): CB 44.287 44.287 42.687 1.600 RESID 29 (L): H 8.008 8.008 8.214 -0.206 RESID 30 (H): N 117.771 117.771 122.263 -4.492 RESID 30 (H): HA 5.233 5.233 4.958 0.275 RESID 30 (H): CA 54.100 54.100 54.533 -0.433 RESID 30 (H): CB 34.595 34.595 33.266 1.329 RESID 30 (H): H 8.579 8.579 8.069 0.510 RESID 31 (K): N 125.291 125.291 122.518 2.773 RESID 31 (K): HA 4.822 4.822 4.427 0.395 RESID 31 (K): CA 57.744 57.744 55.726 2.018 RESID 31 (K): CB 34.158 34.158 34.148 0.010 RESID 31 (K): H 9.542 9.542 8.738 0.804 RESID 32 (G): N 110.657 110.657 110.451 0.206 RESID 32 (G): CA 46.179 46.179 43.540 2.639 RESID 32 (G): H 8.734 8.734 7.858 0.876 RESID 33 (K): N 119.230 119.230 119.879 -0.649 RESID 33 (K): HA 5.120 5.120 4.607 0.513 RESID 33 (K): CA 54.426 54.426 54.582 -0.156 RESID 33 (K): CB 37.121 37.121 35.391 1.730 RESID 33 (K): H 7.886 7.886 8.394 -0.508 RESID 34 (D): N 121.332 121.332 119.289 2.043 RESID 34 (D): HA 4.546 4.546 4.633 -0.087 RESID 34 (D): CA 52.177 52.177 52.181 -0.004 RESID 34 (D): CB 40.827 40.827 42.329 -1.502 RESID 34 (D): H 9.153 9.153 8.155 0.998 RESID 35 (Y): N 115.225 115.225 116.325 -1.100 RESID 35 (Y): HA 4.448 4.448 4.218 0.230 RESID 35 (Y): CA 59.552 59.552 60.623 -1.071 RESID 35 (Y): CB 37.710 37.710 37.837 -0.128 RESID 35 (Y): H 8.833 8.833 7.650 1.183 RESID 36 (Q): N 119.307 119.307 119.061 0.246 RESID 36 (Q): HA 4.226 4.226 4.422 -0.196 RESID 36 (Q): CA 54.111 54.111 54.895 -0.784 RESID 36 (Q): CB 29.617 29.617 28.204 1.413 RESID 36 (Q): H 7.969 7.969 7.663 0.306 RESID 37 (G): N 107.990 107.990 108.914 -0.924 RESID 37 (G): CA 45.817 45.817 46.352 -0.535 RESID 37 (G): H 8.183 8.183 8.367 -0.184 RESID 38 (K): N 122.006 122.006 118.441 3.565 RESID 38 (K): HA 4.465 4.465 4.522 -0.057 RESID 38 (K): CA 54.404 54.404 56.517 -2.113 RESID 38 (K): CB 34.126 34.126 33.247 0.879 RESID 38 (K): H 8.644 8.644 8.032 0.612 RESID 39 (P): HA 4.705 4.705 4.521 0.184 RESID 39 (P): CA 63.889 63.889 63.541 0.348 RESID 39 (P): CB 32.917 32.917 30.538 2.379 RESID 40 (M): N 119.492 119.492 122.439 -2.947 RESID 40 (M): HA 4.768 4.768 4.417 0.351 RESID 40 (M): CA 53.101 53.101 55.005 -1.904 RESID 40 (M): CB 30.509 30.509 36.710 -6.201 RESID 40 (M): H 8.782 8.782 7.939 0.843 RESID 41 (F): N 111.715 111.715 123.768 -12.053 RESID 41 (F): HA 5.179 5.179 4.309 0.871 RESID 41 (F): CA 56.816 56.816 56.881 -0.065 RESID 41 (F): CB 41.614 41.614 42.174 -0.560 RESID 41 (F): H 8.972 8.972 8.472 0.500 RESID 42 (Y): N 116.245 116.245 122.843 -6.598 RESID 42 (Y): HA 4.863 4.863 4.496 0.367 RESID 42 (Y): CA 56.522 56.522 55.571 0.951 RESID 42 (Y): CB 41.597 41.597 40.883 0.714 RESID 42 (Y): H 9.607 9.607 8.061 1.546 RESID 43 (V): N 120.036 120.036 124.529 -4.493 RESID 43 (V): HA 4.697 4.697 3.985 0.712 RESID 43 (V): CA 61.821 61.821 61.607 0.214 RESID 43 (V): CB 33.676 33.676 31.346 2.330 RESID 43 (V): H 8.946 8.946 8.261 0.685 RESID 44 (L): N 128.688 128.688 128.039 0.649 RESID 44 (L): HA 4.807 4.807 4.148 0.659 RESID 44 (L): CA 54.638 54.638 54.226 0.412 RESID 44 (L): CB 40.502 40.502 39.537 0.965 RESID 44 (L): H 8.904 8.904 7.768 1.136 RESID 45 (F): N 115.417 115.417 121.099 -5.682 RESID 45 (F): HA 5.997 5.997 5.443 0.554 RESID 45 (F): CA 55.167 55.167 53.995 1.173 RESID 45 (F): CB 43.712 43.712 42.057 1.655 RESID 45 (F): H 7.680 7.680 7.290 0.390 RESID 46 (E): N 119.543 119.543 121.698 -2.155 RESID 46 (E): HA 5.140 5.140 4.698 0.442 RESID 46 (E): CA 54.955 54.955 54.356 0.599 RESID 46 (E): CB 33.072 33.072 30.582 2.490 RESID 46 (E): H 9.210 9.210 8.882 0.328 RESID 47 (L): N 127.871 127.871 126.874 0.997 RESID 47 (L): HA 5.695 5.695 4.501 1.194 RESID 47 (L): CA 53.073 53.073 54.527 -1.454 RESID 47 (L): CB 47.358 47.358 41.838 5.520 RESID 47 (L): H 9.138 9.138 7.921 1.217 RESID 48 (T): N 121.524 121.524 123.424 -1.900 RESID 48 (T): HA 5.631 5.631 4.571 1.060 RESID 48 (T): CA 61.022 61.022 61.992 -0.970 RESID 48 (T): CB 71.321 71.321 70.361 0.960 RESID 48 (T): H 9.346 9.346 7.784 1.562 RESID 49 (N): N 121.340 121.340 125.793 -4.453 RESID 49 (N): HA 4.899 4.899 4.768 0.131 RESID 49 (N): CA 51.532 51.532 51.901 -0.369 RESID 49 (N): CB 39.518 39.518 37.814 1.704 RESID 49 (N): H 7.464 7.464 8.990 -1.526 RESID 50 (T): N 117.728 117.728 118.648 -0.920 RESID 50 (T): HA 4.829 4.829 4.124 0.705 RESID 50 (T): CA 60.820 60.820 64.210 -3.390 RESID 50 (T): CB 67.094 67.094 68.949 -1.855 RESID 50 (T): H 8.412 8.412 7.950 0.462 RESID 51 (T): N 111.759 111.759 114.593 -2.834 RESID 51 (T): HA 4.811 4.811 4.209 0.602 RESID 51 (T): CA 61.545 61.545 62.363 -0.818 RESID 51 (T): CB 71.102 71.102 69.393 1.709 RESID 51 (T): H 7.893 7.893 8.001 -0.108 RESID 52 (E): N 113.104 113.104 117.872 -4.768 RESID 52 (E): HA 4.293 4.293 4.519 -0.226 RESID 52 (E): CA 55.785 55.785 55.668 0.117 RESID 52 (E): CB 30.000 30.000 30.154 -0.154 RESID 52 (E): H 8.429 8.429 8.494 -0.065 RESID 53 (K): N 117.761 117.761 120.284 -2.523 RESID 53 (K): HA 4.734 4.734 4.566 0.168 RESID 53 (K): CA 54.257 54.257 55.092 -0.835 RESID 53 (K): CB 36.559 36.559 34.237 2.322 RESID 53 (K): H 8.082 8.082 7.536 0.546 RESID 54 (T): N 117.683 117.683 113.739 3.944 RESID 54 (T): HA 4.148 4.148 4.509 -0.361 RESID 54 (T): CA 64.263 64.263 61.452 2.811 RESID 54 (T): H 8.456 8.456 8.316 0.140 RESID 55 (Q): N 120.501 120.501 120.508 -0.007 RESID 55 (Q): HA 4.706 4.706 4.142 0.564 RESID 55 (Q): CA 53.329 53.329 55.599 -2.270 RESID 55 (Q): CB 31.772 31.772 29.292 2.480 RESID 55 (Q): H 7.808 7.808 7.858 -0.050 RESID 56 (N): N 119.770 119.770 116.614 3.156 RESID 56 (N): HA 4.758 4.758 4.762 -0.004 RESID 56 (N): CA 54.054 54.054 54.726 -0.672 RESID 56 (N): CB 40.984 40.984 39.115 1.869 RESID 56 (N): H 8.867 8.867 8.444 0.423 RESID 57 (I): N 126.827 126.827 118.663 8.164 RESID 57 (I): HA 3.194 3.194 4.123 -0.929 RESID 57 (I): CA 67.562 67.562 64.109 3.453 RESID 57 (I): CB 37.098 37.098 38.448 -1.350 RESID 57 (I): H 8.527 8.527 7.894 0.633 RESID 58 (Q): N 118.287 118.287 119.524 -1.237 RESID 58 (Q): HA 3.723 3.723 4.121 -0.398 RESID 58 (Q): CA 60.514 60.514 58.241 2.273 RESID 58 (Q): CB 27.790 27.790 27.479 0.311 RESID 58 (Q): H 7.916 7.916 8.088 -0.172 RESID 59 (L): N 115.970 115.970 119.294 -3.324 RESID 59 (L): HA 3.948 3.948 4.068 -0.120 RESID 59 (L): CA 57.705 57.705 57.735 -0.030 RESID 59 (L): CB 41.181 41.181 41.231 -0.050 RESID 59 (L): H 8.114 8.114 7.906 0.208 RESID 60 (M): N 118.876 118.876 115.817 3.059 RESID 60 (M): HA 3.433 3.433 4.273 -0.840 RESID 60 (M): CA 60.831 60.831 57.656 3.175 RESID 60 (M): CB 33.127 33.127 33.791 -0.664 RESID 60 (M): H 7.990 7.990 7.929 0.061 RESID 61 (I): N 115.402 115.402 121.831 -6.429 RESID 61 (I): HA 3.458 3.458 3.976 -0.518 RESID 61 (I): CA 63.751 63.751 64.695 -0.944 RESID 61 (I): CB 35.812 35.812 36.723 -0.911 RESID 61 (I): H 7.914 7.914 7.750 0.164 RESID 62 (Q): N 114.407 114.407 118.543 -4.136 RESID 62 (Q): HA 4.068 4.068 4.180 -0.112 RESID 62 (Q): CA 57.900 57.900 58.805 -0.905 RESID 62 (Q): CB 28.576 28.576 28.709 -0.133 RESID 62 (Q): H 7.890 7.890 8.543 -0.653 RESID 63 (S): N 112.761 112.761 111.677 1.084 RESID 63 (S): HA 4.107 4.107 4.437 -0.330 RESID 63 (S): CA 61.235 61.235 57.833 3.402 RESID 63 (S): CB 63.320 63.320 63.386 -0.066 RESID 63 (S): H 7.570 7.570 8.060 -0.490 RESID 64 (F): N 117.901 117.901 119.224 -1.323 RESID 64 (F): HA 3.456 3.456 4.645 -1.189 RESID 64 (F): CA 63.826 63.826 58.747 5.079 RESID 64 (F): CB 40.647 40.647 40.321 0.326 RESID 64 (F): H 7.456 7.456 7.565 -0.109 RESID 65 (M): N 117.747 117.747 116.918 0.829 RESID 65 (M): HA 4.975 4.975 4.635 0.340 RESID 65 (M): CA 54.753 54.753 55.105 -0.352 RESID 65 (M): CB 37.189 37.189 35.269 1.920 RESID 65 (M): H 8.172 8.172 7.690 0.482 RESID 66 (E): N 124.224 124.224 120.816 3.408 RESID 66 (E): HA 4.351 4.351 4.623 -0.272 RESID 66 (E): CA 54.433 54.433 54.724 -0.291 RESID 66 (E): CB 33.294 33.294 33.322 -0.028 RESID 66 (E): H 8.564 8.564 8.084 0.480 RESID 67 (V): N 126.029 126.029 122.625 3.404 RESID 67 (V): HA 4.434 4.434 4.207 0.227 RESID 67 (V): CA 60.792 60.792 61.906 -1.114 RESID 67 (V): CB 33.862 33.862 34.139 -0.277 RESID 67 (V): H 7.974 7.974 8.251 -0.277 RESID 68 (S): N 118.914 118.914 115.582 3.332 RESID 68 (S): HA 5.135 5.135 4.720 0.415 RESID 68 (S): CA 57.455 57.455 58.562 -1.107 RESID 68 (S): CB 67.691 67.691 65.379 2.312 RESID 68 (S): H 8.899 8.899 8.613 0.286 RESID 69 (Q): N 113.036 113.036 118.946 -5.910 RESID 69 (Q): HA 4.610 4.610 3.442 1.168 RESID 69 (Q): CA 56.376 56.376 56.591 -0.215 RESID 69 (Q): CB 35.685 35.685 28.784 6.901 RESID 69 (Q): H 8.287 8.287 7.972 0.315 RESID 70 (T): N 115.321 115.321 116.955 -1.634 RESID 70 (T): HA 4.510 4.510 4.335 0.175 RESID 70 (T): CA 62.228 62.228 61.974 0.254 RESID 70 (T): CB 69.190 69.190 68.868 0.322 RESID 70 (T): H 8.393 8.393 7.848 0.545 RESID 71 (V): N 124.536 124.536 125.904 -1.368 RESID 71 (V): HA 3.983 3.983 4.328 -0.345 RESID 71 (V): CA 61.379 61.379 60.820 0.559 RESID 71 (V): CB 34.505 34.505 33.560 0.945 RESID 71 (V): H 8.716 8.716 8.586 0.130 RESID 72 (H): HA 4.253 4.253 4.236 0.017 RESID 72 (H): CA 55.959 55.959 57.060 -1.101 RESID 72 (H): CB 27.537 27.537 28.701 -1.164 RESID 73 (G): N 101.723 101.723 104.865 -3.142 RESID 73 (G): CA 45.529 45.529 44.846 0.683 RESID 73 (G): H 8.407 8.407 8.323 0.084 RESID 74 (K): N 119.652 119.652 120.548 -0.896 RESID 74 (K): HA 4.506 4.506 4.565 -0.059 RESID 74 (K): CA 54.335 54.335 55.331 -0.997 RESID 74 (K): CB 35.167 35.167 35.785 -0.618 RESID 74 (K): H 7.594 7.594 7.825 -0.231 RESID 75 (A): N 126.103 126.103 128.448 -2.345 RESID 75 (A): HA 4.163 4.163 4.730 -0.567 RESID 75 (A): CA 52.616 52.616 52.843 -0.227 RESID 75 (A): CB 19.103 19.103 19.603 -0.500 RESID 75 (A): H 8.461 8.461 8.680 -0.219 RESID 76 (Q): N 122.907 122.907 121.671 1.236 RESID 76 (Q): HA 4.424 4.424 4.399 0.025 RESID 76 (Q): CA 54.344 54.344 54.671 -0.327 RESID 76 (Q): CB 31.224 31.224 31.207 0.017 RESID 76 (Q): H 8.755 8.755 8.154 0.601 RESID 77 (N): N 123.222 123.222 116.902 6.320 RESID 77 (N): HA 4.631 4.631 4.893 -0.262 RESID 77 (N): CA 53.665 53.665 52.062 1.603 RESID 77 (N): CB 37.800 37.800 38.290 -0.490 RESID 77 (N): H 8.604 8.604 8.684 -0.080 RESID 78 (L): N 120.379 120.379 120.917 -0.538 RESID 78 (L): HA 4.462 4.462 4.381 0.081 RESID 78 (L): CA 54.399 54.399 56.832 -2.433 RESID 78 (L): CB 40.109 40.109 41.471 -1.362 RESID 78 (L): H 8.385 8.385 7.992 0.393 RESID 79 (Q): N 119.736 119.736 120.899 -1.163 RESID 79 (Q): HA 4.351 4.351 4.610 -0.259 RESID 79 (Q): CA 54.189 54.189 53.431 0.758 RESID 79 (Q): CB 30.978 30.978 32.109 -1.131 RESID 79 (Q): H 9.012 9.012 7.976 1.036 RESID 80 (Y): N 121.366 121.366 122.763 -1.397 RESID 80 (Y): HA 4.407 4.407 4.594 -0.187 RESID 80 (Y): CA 57.706 57.706 59.481 -1.775 RESID 80 (Y): CB 39.071 39.071 38.447 0.624 RESID 80 (Y): H 8.108 8.108 8.697 -0.589 RESID 81 (A): N 130.881 130.881 131.197 -0.316 RESID 81 (A): HA 4.293 4.293 4.297 -0.004 RESID 81 (A): CA 50.563 50.563 51.306 -0.743 RESID 81 (A): CB 20.178 20.178 18.824 1.354 RESID 81 (A): H 7.087 7.087 7.638 -0.551 RESID 82 (V): N 121.155 121.155 124.276 -3.121 RESID 82 (V): HA 3.621 3.621 3.962 -0.341 RESID 82 (V): CA 63.290 63.290 63.495 -0.205 RESID 82 (V): CB 31.566 31.566 32.793 -1.227 RESID 82 (V): H 8.741 8.741 8.328 0.413 RESID 83 (L): N 126.312 126.312 121.887 4.425 RESID 83 (L): HA 4.675 4.675 4.873 -0.198 RESID 83 (L): CA 53.754 53.754 53.640 0.114 RESID 83 (L): CB 45.358 45.358 44.541 0.817 RESID 83 (L): H 8.186 8.186 7.831 0.355 RESID 84 (T): N 111.971 111.971 113.047 -1.076 RESID 84 (T): HA 4.271 4.271 4.127 0.144 RESID 84 (T): CA 61.429 61.429 64.272 -2.843 RESID 84 (T): CB 69.548 69.548 69.133 0.415 RESID 84 (T): H 8.562 8.562 8.622 -0.060 RESID 85 (D): N 120.660 120.660 119.036 1.624 RESID 85 (D): HA 4.423 4.423 4.777 -0.354 RESID 85 (D): CA 53.912 53.912 54.151 -0.239 RESID 85 (D): CB 41.526 41.526 42.562 -1.036 RESID 85 (D): H 8.230 8.230 8.212 0.018 RESID 86 (S): N 111.879 111.879 116.811 -4.932 RESID 86 (S): HA 4.760 4.760 4.905 -0.145 RESID 86 (S): CA 55.841 55.841 56.977 -1.136 RESID 86 (S): CB 65.439 65.439 66.013 -0.574 RESID 86 (S): H 8.491 8.491 8.292 0.199 RESID 87 (P): HA 4.264 4.264 4.482 -0.218 RESID 87 (P): CA 63.136 63.136 64.072 -0.936 RESID 87 (P): CB 31.420 31.420 32.138 -0.718 RESID 88 (F): N 114.380 114.380 118.660 -4.280 RESID 88 (F): HA 4.850 4.850 4.591 0.259 RESID 88 (F): CA 55.237 55.237 55.589 -0.352 RESID 88 (F): CB 38.836 38.836 37.276 1.560 RESID 88 (F): H 7.530 7.530 8.288 -0.758 RESID 89 (Q): N 120.034 120.034 120.523 -0.489 RESID 89 (Q): HA 3.508 3.508 4.253 -0.745 RESID 89 (Q): CA 59.421 59.421 57.417 2.004 RESID 89 (Q): CB 29.214 29.214 28.901 0.314 RESID 89 (Q): H 7.159 7.159 8.088 -0.929 RESID 90 (D): N 113.912 113.912 117.511 -3.599 RESID 90 (D): HA 4.191 4.191 4.400 -0.209 RESID 90 (D): CA 56.751 56.751 56.199 0.552 RESID 90 (D): CB 39.127 39.127 40.949 -1.821 RESID 90 (D): H 8.613 8.613 8.191 0.422 RESID 91 (K): N 117.511 117.511 114.191 3.320 RESID 91 (K): HA 4.037 4.037 4.348 -0.311 RESID 91 (K): CA 58.560 58.560 56.705 1.855 RESID 91 (K): CB 34.402 34.402 33.118 1.284 RESID 91 (K): H 7.255 7.255 7.255 -0.000 RESID 92 (L): N 120.101 120.101 121.012 -0.911 RESID 92 (L): HA 4.192 4.192 4.186 0.006 RESID 92 (L): CA 57.164 57.164 57.559 -0.395 RESID 92 (L): CB 42.008 42.008 41.905 0.103 RESID 92 (L): H 8.073 8.073 7.607 0.466 RESID 93 (D): N 119.083 119.083 115.321 3.762 RESID 93 (D): HA 4.303 4.303 4.493 -0.190 RESID 93 (D): CA 56.796 56.796 54.447 2.349 RESID 93 (D): CB 40.124 40.124 41.216 -1.092 RESID 93 (D): H 8.623 8.623 7.689 0.934 RESID 94 (R): N 114.229 114.229 120.471 -6.242 RESID 94 (R): HA 4.255 4.255 4.170 0.085 RESID 94 (R): CA 56.670 56.670 57.486 -0.817 RESID 94 (R): CB 29.763 29.763 29.850 -0.087 RESID 94 (R): H 7.090 7.090 7.482 -0.392 RESID 95 (L): N 114.999 114.999 118.597 -3.598 RESID 95 (L): HA 3.867 3.867 4.341 -0.474 RESID 95 (L): CA 57.695 57.695 57.444 0.251 RESID 95 (L): CB 41.667 41.667 41.238 0.429 RESID 95 (L): H 7.586 7.586 7.632 -0.046 RESID 96 (A): N 114.369 114.369 117.018 -2.649 RESID 96 (A): HA 4.337 4.337 4.379 -0.042 RESID 96 (A): CA 51.941 51.941 51.270 0.671 RESID 96 (A): CB 19.587 19.587 19.359 0.228 RESID 96 (A): H 6.963 6.963 7.256 -0.293 RESID 97 (D): N 118.557 118.557 119.205 -0.648 RESID 97 (D): HA 4.720 4.720 4.849 -0.129 RESID 97 (D): CA 53.723 53.723 52.953 0.770 RESID 97 (D): CB 42.898 42.898 44.082 -1.184 RESID 97 (D): H 7.640 7.640 8.026 -0.386 RESID 98 (E): N 115.138 115.138 118.070 -2.932 RESID 98 (E): HA 4.932 4.932 4.802 0.130 RESID 98 (E): CA 54.499 54.499 55.930 -1.431 RESID 98 (E): CB 31.990 31.990 31.392 0.598 RESID 98 (E): H 8.202 8.202 8.419 -0.217 RESID 99 (I): N 117.154 117.154 115.314 1.840 RESID 99 (I): HA 4.581 4.581 4.460 0.121 RESID 99 (I): CA 58.233 58.233 58.371 -0.138 RESID 99 (I): CB 41.741 41.741 40.271 1.470 RESID 99 (I): H 9.169 9.169 7.961 1.208 RESID 100 (N): N 128.798 128.798 118.936 9.862 RESID 100 (N): HA 4.769 4.769 5.156 -0.387 RESID 100 (N): CA 52.778 52.778 51.099 1.679 RESID 100 (N): CB 37.750 37.750 39.499 -1.750 RESID 100 (N): H 9.529 9.529 8.783 0.746 RESID 101 (P): HA 3.880 3.880 4.904 -1.024 RESID 101 (P): CA 64.788 64.788 63.100 1.688 RESID 101 (P): CB 31.572 31.572 30.621 0.951 RESID 102 (G): N 113.286 113.286 113.491 -0.205 RESID 102 (G): CA 45.541 45.541 44.964 0.577 RESID 102 (G): H 9.296 9.296 8.196 1.100 RESID 103 (E): N 121.918 121.918 119.368 2.550 RESID 103 (E): HA 4.334 4.334 4.748 -0.414 RESID 103 (E): CA 56.048 56.048 54.652 1.396 RESID 103 (E): CB 32.046 32.046 32.465 -0.419 RESID 103 (E): H 7.990 7.990 7.865 0.125 RESID 104 (T): N 117.994 117.994 116.150 1.844 RESID 104 (T): HA 5.633 5.633 4.558 1.075 RESID 104 (T): CA 61.439 61.439 61.909 -0.470 RESID 104 (T): CB 70.799 70.799 67.707 3.092 RESID 104 (T): H 8.274 8.274 8.369 -0.095 RESID 105 (I): N 121.147 121.147 123.321 -2.174 RESID 105 (I): HA 4.661 4.661 4.691 -0.030 RESID 105 (I): CA 57.957 57.957 59.464 -1.507 RESID 105 (I): CB 43.159 43.159 40.842 2.317 RESID 105 (I): H 9.287 9.287 8.050 1.237 RESID 106 (Q): N 120.172 120.172 116.308 3.864 RESID 106 (Q): HA 5.051 5.051 4.696 0.355 RESID 106 (Q): CA 54.356 54.356 54.834 -0.478 RESID 106 (Q): CB 29.428 29.428 31.128 -1.700 RESID 106 (Q): H 8.187 8.187 8.172 0.015 RESID 107 (G): N 107.295 107.295 106.482 0.813 RESID 107 (G): CA 43.450 43.450 44.979 -1.529 RESID 107 (G): H 7.603 7.603 8.097 -0.494 RESID 108 (A): N 118.777 118.777 119.354 -0.577 RESID 108 (A): HA 5.381 5.381 4.263 1.118 RESID 108 (A): CA 50.255 50.255 51.202 -0.947 RESID 108 (A): CB 23.229 23.229 21.422 1.807 RESID 108 (A): H 7.070 7.070 7.925 -0.855 RESID 109 (Y): N 119.503 119.503 118.668 0.835 RESID 109 (Y): HA 4.974 4.974 4.855 0.119 RESID 109 (Y): CA 53.835 53.835 55.762 -1.927 RESID 109 (Y): CB 43.864 43.864 40.812 3.052 RESID 109 (Y): H 8.826 8.826 8.313 0.513 RESID 110 (P): HA 4.698 4.698 4.862 -0.164 RESID 110 (P): CA 59.900 59.900 62.770 -2.870 RESID 110 (P): CB 32.590 32.590 32.198 0.392 RESID 111 (Y): N 121.125 121.125 124.841 -3.716 RESID 111 (Y): HA 4.635 4.635 5.001 -0.366 RESID 111 (Y): CA 56.766 56.766 56.327 0.439 RESID 111 (Y): CB 41.651 41.651 41.961 -0.310 RESID 111 (Y): H 8.549 8.549 7.932 0.617 RESID 112 (E): N 120.209 120.209 119.342 0.867 RESID 112 (E): HA 4.053 4.053 4.315 -0.262 RESID 112 (E): CA 55.527 55.527 57.039 -1.512 RESID 112 (E): CB 30.690 30.690 30.310 0.380 RESID 112 (E): H 8.684 8.684 8.709 -0.025 RESID 113 (F): N 120.239 120.239 123.308 -3.069 RESID 113 (F): HA 4.184 4.184 4.623 -0.439 RESID 113 (F): CA 61.112 61.112 57.582 3.530 RESID 113 (F): CB 39.856 39.856 39.827 0.029 RESID 113 (F): H 7.304 7.304 8.652 -1.348 RESID 114 (I): N 118.751 118.751 121.203 -2.452 RESID 114 (I): HA 4.056 4.056 3.647 0.409 RESID 114 (I): CA 64.556 64.556 64.281 0.275 RESID 114 (I): CB 37.905 37.905 37.693 0.212 RESID 114 (I): H 8.087 8.087 8.005 0.082 RESID 115 (N): N 114.845 114.845 117.746 -2.901 RESID 115 (N): HA 4.717 4.717 4.721 -0.004 RESID 115 (N): CA 52.000 52.000 52.528 -0.528 RESID 115 (N): CB 40.457 40.457 37.021 3.436 RESID 115 (N): H 8.469 8.469 8.164 0.305 RESID 116 (E): N 125.239 125.239 119.393 5.846 RESID 116 (E): HA 2.482 2.482 3.301 -0.819 RESID 116 (E): CA 57.294 57.294 58.557 -1.263 RESID 116 (E): CB 29.030 29.030 29.152 -0.122 RESID 116 (E): H 9.265 9.265 7.579 1.686 RESID 117 (N): N 115.333 115.333 114.505 0.828 RESID 117 (N): HA 4.607 4.607 4.598 0.009 RESID 117 (N): CA 53.084 53.084 53.544 -0.460 RESID 117 (N): CB 39.189 39.189 38.787 0.402 RESID 117 (N): H 8.177 8.177 8.383 -0.206 RESID 118 (K): N 118.115 118.115 120.212 -2.097 RESID 118 (K): HA 4.720 4.720 4.687 0.033 RESID 118 (K): CA 52.858 52.858 52.739 0.119 RESID 118 (K): CB 34.130 34.130 32.838 1.292 RESID 118 (K): H 7.131 7.131 7.781 -0.650 RESID 119 (P): HA 4.374 4.374 4.195 0.179 RESID 119 (P): CA 62.414 62.414 62.303 0.111 RESID 119 (P): CB 33.189 33.189 32.522 0.667 RESID 120 (V): N 121.881 121.881 118.193 3.688 RESID 120 (V): HA 4.128 4.128 4.000 0.128 RESID 120 (V): CA 61.730 61.730 60.411 1.319 RESID 120 (V): CB 33.590 33.590 33.000 0.590 RESID 120 (V): H 8.969 8.969 7.555 1.414 RESID 121 (H): N 124.718 124.718 124.015 0.703 RESID 121 (H): HA 4.813 4.813 4.542 0.271 RESID 121 (H): CA 55.260 55.260 53.300 1.960 RESID 121 (H): CB 30.080 30.080 27.161 2.919 RESID 121 (H): H 8.936 8.936 8.300 0.636 RESID 122 (F): N 124.491 124.491 121.762 2.729 RESID 122 (F): HA 4.387 4.387 4.092 0.295 RESID 122 (F): CA 56.676 56.676 59.827 -3.151 RESID 122 (F): CB 41.204 41.204 37.615 3.589 RESID 122 (F): H 8.926 8.926 7.982 0.944 RESID 123 (K): N 120.406 120.406 121.844 -1.438 RESID 123 (K): HA 4.491 4.491 4.715 -0.224 RESID 123 (K): CA 54.386 54.386 55.416 -1.030 RESID 123 (K): CB 35.798 35.798 35.242 0.555 RESID 123 (K): H 8.355 8.355 7.597 0.758 RESID 124 (F): N 120.066 120.066 114.744 5.322 RESID 124 (F): HA 5.526 5.526 5.462 0.064 RESID 124 (F): CA 56.522 56.522 56.919 -0.397 RESID 124 (F): CB 41.736 41.736 43.352 -1.616 RESID 124 (F): H 8.202 8.202 7.857 0.345 RESID 125 (R): N 120.944 120.944 118.435 2.509 RESID 125 (R): HA 4.653 4.653 4.587 0.066 RESID 125 (R): CA 55.400 55.400 56.307 -0.907 RESID 125 (R): CB 33.254 33.254 33.686 -0.432 RESID 125 (R): H 8.873 8.873 8.589 0.284 RESID 126 (D): N 110.695 110.695 118.075 -7.380 RESID 126 (D): HA 4.677 4.677 4.738 -0.061 RESID 126 (D): H 8.204 8.204 8.815 -0.611 RESID 127 (R): HA 4.349 4.349 4.672 -0.323 RESID 127 (R): CA 54.368 54.368 55.241 -0.873 RESID 127 (R): CB 31.812 31.812 31.417 0.395 RESID 130 (S): N 111.054 111.054 108.899 2.155 RESID 130 (S): HA 4.112 4.112 4.428 -0.316 RESID 130 (S): CA 58.364 58.364 58.636 -0.272 RESID 130 (S): CB 63.493 63.493 63.490 0.003 RESID 130 (S): H 7.687 7.687 7.843 -0.156 RESID 131 (L): HA 4.352 4.352 3.858 0.494 RESID 131 (L): CA 54.468 54.468 57.179 -2.711 RESID 131 (L): CB 41.982 41.982 40.685 1.297 RESID 132 (D): N 119.611 119.611 119.849 -0.238 RESID 132 (D): HA 4.545 4.545 4.759 -0.214 RESID 132 (D): CA 54.078 54.078 54.985 -0.907 RESID 132 (D): CB 42.334 42.334 42.110 0.224 RESID 132 (D): H 8.098 8.098 8.467 -0.369 RESID 133 (E): HA 4.373 4.373 4.751 -0.378 RESID 133 (E): CA 54.400 54.400 54.025 0.375 RESID 133 (E): CB 29.351 29.351 31.434 -2.083 RESID 134 (P): HA 4.324 4.324 4.612 -0.288 RESID 134 (P): CA 63.209 63.209 62.555 0.654 RESID 134 (P): CB 32.108 32.108 32.813 -0.705 RESID 135 (I): N 118.841 118.841 118.923 -0.082 RESID 135 (I): HA 3.940 3.940 4.070 -0.130 RESID 135 (I): CA 61.885 61.885 61.711 0.174 RESID 135 (I): CB 39.231 39.231 38.792 0.439 RESID 135 (I): H 8.616 8.616 8.383 0.233 RESID 136 (A): N 116.964 116.964 119.334 -2.370 RESID 136 (A): HA 4.489 4.489 4.688 -0.199 RESID 136 (A): CA 51.399 51.399 51.739 -0.340 RESID 136 (A): CB 23.733 23.733 21.061 2.671 RESID 136 (A): H 7.498 7.498 7.673 -0.175 RESID 137 (S): N 111.352 111.352 113.027 -1.675 RESID 137 (S): HA 5.311 5.311 5.178 0.133 RESID 137 (S): CA 57.052 57.052 57.854 -0.802 RESID 137 (S): CB 66.300 66.300 65.781 0.519 RESID 137 (S): H 8.301 8.301 8.473 -0.172 RESID 138 (E): N 120.270 120.270 121.397 -1.127 RESID 138 (E): HA 4.471 4.471 4.444 0.027 RESID 138 (E): CA 56.529 56.529 56.639 -0.110 RESID 138 (E): CB 34.325 34.325 33.188 1.137 RESID 138 (E): H 9.008 9.008 8.633 0.375 RESID 139 (E): N 124.822 124.822 123.604 1.218 RESID 139 (E): HA 5.147 5.147 4.497 0.650 RESID 139 (E): CA 54.777 54.777 56.608 -1.831 RESID 139 (E): CB 30.980 30.980 30.496 0.484 RESID 139 (E): H 8.647 8.647 8.557 0.090 RESID 140 (I): N 124.822 124.822 125.152 -0.330 RESID 140 (I): HA 4.233 4.233 4.492 -0.259 RESID 140 (I): CA 61.156 61.156 60.529 0.627 RESID 140 (I): CB 41.994 41.994 41.621 0.373 RESID 140 (I): H 9.209 9.209 8.069 1.140 RESID 141 (T): N 124.142 124.142 123.332 0.810 RESID 141 (T): HA 4.241 4.241 4.387 -0.146 RESID 141 (T): CA 62.843 62.843 62.185 0.658 RESID 141 (T): CB 68.621 68.621 68.254 0.367 RESID 141 (T): H 8.659 8.659 8.548 0.111 RESID 142 (I): N 129.932 129.932 129.108 0.824 RESID 142 (I): HA 3.894 3.894 4.372 -0.478 RESID 142 (I): CA 61.555 61.555 61.084 0.471 RESID 142 (I): CB 37.917 37.917 38.304 -0.387 RESID 142 (I): H 8.761 8.761 8.220 0.541 N HA C CA CB H RESID 3 (E): 0.768 0.069 ----- 0.245 1.423 0.350 RESID 4 (V): 6.848 0.141 ----- -1.380 0.667 0.424 RESID 5 (L): 2.909 -0.321 ----- 0.657 -0.779 -0.049 RESID 6 (A): -3.708 0.189 ----- -1.776 1.896 -0.598 RESID 7 (T): 1.281 -0.240 ----- 0.141 -0.141 -0.130 RESID 8 (S): 1.431 0.304 ----- -1.863 1.096 0.210 RESID 9 (I): 0.745 -0.169 ----- -0.273 0.721 0.631 RESID 10 (G): -0.013 ----- ----- 0.942 ----- -0.181 RESID 11 (T): -6.408 -0.196 ----- -0.776 1.034 0.656 RESID 12 (Y): -6.440 0.124 ----- 0.422 2.686 -0.385 RESID 13 (E): -0.985 -0.118 ----- -1.444 0.757 -0.727 RESID 14 (N): 6.614 -0.275 ----- 0.327 -0.136 0.312 RESID 15 (R): -4.905 -0.287 ----- -0.397 -1.122 -0.158 RESID 16 (T): -0.986 0.300 ----- -0.119 -1.796 -0.778 RESID 17 (L): 3.630 -0.222 ----- -0.409 0.979 0.715 RESID 18 (L): 2.708 0.347 ----- 0.054 0.740 0.715 RESID 19 (V): -1.299 0.058 ----- -1.520 -0.346 0.654 RESID 20 (P): ----- -0.412 ----- 1.625 -0.678 ----- RESID 21 (D): ----- -0.333 ----- -1.155 0.687 ----- RESID 22 (G): 2.738 ----- ----- 2.314 ----- -0.299 RESID 23 (R): -5.838 0.787 ----- -3.197 2.693 -0.112 RESID 24 (L): 4.256 0.705 ----- -0.515 0.863 1.333 RESID 25 (A): 9.053 0.740 ----- -1.556 0.160 1.152 RESID 26 (L): -0.386 0.127 ----- 0.118 0.962 0.045 RESID 27 (T): 1.329 -0.257 ----- -0.041 -1.242 0.661 RESID 28 (A): -2.983 -0.098 ----- 0.782 2.889 0.069 RESID 29 (L): -6.125 1.324 ----- -1.431 1.600 -0.206 RESID 30 (H): -4.492 0.275 ----- -0.433 1.329 0.510 RESID 31 (K): 2.773 0.395 ----- 2.018 0.010 0.804 RESID 32 (G): 0.206 ----- ----- 2.639 ----- 0.876 RESID 33 (K): -0.649 0.513 ----- -0.156 1.730 -0.508 RESID 34 (D): 2.043 -0.087 ----- -0.004 -1.502 0.998 RESID 35 (Y): -1.100 0.230 ----- -1.071 -0.128 1.183 RESID 36 (Q): 0.246 -0.196 ----- -0.784 1.413 0.306 RESID 37 (G): -0.924 ----- ----- -0.535 ----- -0.184 RESID 38 (K): 3.565 -0.057 ----- -2.113 0.879 0.612 RESID 39 (P): ----- 0.184 ----- 0.348 2.379 ----- RESID 40 (M): -2.947 0.351 ----- -1.904 -6.201 0.843 RESID 41 (F): -12.053 0.871 ----- -0.065 -0.560 0.500 RESID 42 (Y): -6.598 0.367 ----- 0.951 0.714 1.546 RESID 43 (V): -4.493 0.712 ----- 0.214 2.330 0.685 RESID 44 (L): 0.649 0.659 ----- 0.412 0.965 1.136 RESID 45 (F): -5.682 0.554 ----- 1.173 1.655 0.390 RESID 46 (E): -2.155 0.442 ----- 0.599 2.490 0.328 RESID 47 (L): 0.997 1.194 ----- -1.454 5.520 1.217 RESID 48 (T): -1.900 1.060 ----- -0.970 0.960 1.562 RESID 49 (N): -4.453 0.131 ----- -0.369 1.704 -1.526 RESID 50 (T): -0.920 0.705 ----- -3.390 -1.855 0.462 RESID 51 (T): -2.834 0.602 ----- -0.818 1.709 -0.108 RESID 52 (E): -4.768 -0.226 ----- 0.117 -0.154 -0.065 RESID 53 (K): -2.523 0.168 ----- -0.835 2.322 0.546 RESID 54 (T): 3.944 -0.361 ----- 2.811 ----- 0.140 RESID 55 (Q): -0.007 0.564 ----- -2.270 2.480 -0.050 RESID 56 (N): 3.156 -0.004 ----- -0.672 1.869 0.423 RESID 57 (I): 8.164 -0.929 ----- 3.453 -1.350 0.633 RESID 58 (Q): -1.237 -0.398 ----- 2.273 0.311 -0.172 RESID 59 (L): -3.324 -0.120 ----- -0.030 -0.050 0.208 RESID 60 (M): 3.059 -0.840 ----- 3.175 -0.664 0.061 RESID 61 (I): -6.429 -0.518 ----- -0.944 -0.911 0.164 RESID 62 (Q): -4.136 -0.112 ----- -0.905 -0.133 -0.653 RESID 63 (S): 1.084 -0.330 ----- 3.402 -0.066 -0.490 RESID 64 (F): -1.323 -1.189 ----- 5.079 0.326 -0.109 RESID 65 (M): 0.829 0.340 ----- -0.352 1.920 0.482 RESID 66 (E): 3.408 -0.272 ----- -0.291 -0.028 0.480 RESID 67 (V): 3.404 0.227 ----- -1.114 -0.277 -0.277 RESID 68 (S): 3.332 0.415 ----- -1.107 2.312 0.286 RESID 69 (Q): -5.910 1.168 ----- -0.215 6.901 0.315 RESID 70 (T): -1.634 0.175 ----- 0.254 0.322 0.545 RESID 71 (V): -1.368 -0.345 ----- 0.559 0.945 0.130 RESID 72 (H): ----- 0.017 ----- -1.101 -1.164 ----- RESID 73 (G): -3.142 ----- ----- 0.683 ----- 0.084 RESID 74 (K): -0.896 -0.059 ----- -0.997 -0.618 -0.231 RESID 75 (A): -2.345 -0.567 ----- -0.227 -0.500 -0.219 RESID 76 (Q): 1.236 0.025 ----- -0.327 0.017 0.601 RESID 77 (N): 6.320 -0.262 ----- 1.603 -0.490 -0.080 RESID 78 (L): -0.538 0.081 ----- -2.433 -1.362 0.393 RESID 79 (Q): -1.163 -0.259 ----- 0.758 -1.131 1.036 RESID 80 (Y): -1.397 -0.187 ----- -1.775 0.624 -0.589 RESID 81 (A): -0.316 -0.004 ----- -0.743 1.354 -0.551 RESID 82 (V): -3.121 -0.341 ----- -0.205 -1.227 0.413 RESID 83 (L): 4.425 -0.198 ----- 0.114 0.817 0.355 RESID 84 (T): -1.076 0.144 ----- -2.843 0.415 -0.060 RESID 85 (D): 1.624 -0.354 ----- -0.239 -1.036 0.018 RESID 86 (S): -4.932 -0.145 ----- -1.136 -0.574 0.199 RESID 87 (P): ----- -0.218 ----- -0.936 -0.718 ----- RESID 88 (F): -4.280 0.259 ----- -0.352 1.560 -0.758 RESID 89 (Q): -0.489 -0.745 ----- 2.004 0.314 -0.929 RESID 90 (D): -3.599 -0.209 ----- 0.552 -1.821 0.422 RESID 91 (K): 3.320 -0.311 ----- 1.855 1.284 -0.000 RESID 92 (L): -0.911 0.006 ----- -0.395 0.103 0.466 RESID 93 (D): 3.762 -0.190 ----- 2.349 -1.092 0.934 RESID 94 (R): -6.242 0.085 ----- -0.817 -0.087 -0.392 RESID 95 (L): -3.598 -0.474 ----- 0.251 0.429 -0.046 RESID 96 (A): -2.649 -0.042 ----- 0.671 0.228 -0.293 RESID 97 (D): -0.648 -0.129 ----- 0.770 -1.184 -0.386 RESID 98 (E): -2.932 0.130 ----- -1.431 0.598 -0.217 RESID 99 (I): 1.840 0.121 ----- -0.138 1.470 1.208 RESID 100 (N): 9.862 -0.387 ----- 1.679 -1.750 0.746 RESID 101 (P): ----- -1.024 ----- 1.688 0.951 ----- RESID 102 (G): -0.205 ----- ----- 0.577 ----- 1.100 RESID 103 (E): 2.550 -0.414 ----- 1.396 -0.419 0.125 RESID 104 (T): 1.844 1.075 ----- -0.470 3.092 -0.095 RESID 105 (I): -2.174 -0.030 ----- -1.507 2.317 1.237 RESID 106 (Q): 3.864 0.355 ----- -0.478 -1.700 0.015 RESID 107 (G): 0.813 ----- ----- -1.529 ----- -0.494 RESID 108 (A): -0.577 1.118 ----- -0.947 1.807 -0.855 RESID 109 (Y): 0.835 0.119 ----- -1.927 3.052 0.513 RESID 110 (P): ----- -0.164 ----- -2.870 0.392 ----- RESID 111 (Y): -3.716 -0.366 ----- 0.439 -0.310 0.617 RESID 112 (E): 0.867 -0.262 ----- -1.512 0.380 -0.025 RESID 113 (F): -3.069 -0.439 ----- 3.530 0.029 -1.348 RESID 114 (I): -2.452 0.409 ----- 0.275 0.212 0.082 RESID 115 (N): -2.901 -0.004 ----- -0.528 3.436 0.305 RESID 116 (E): 5.846 -0.819 ----- -1.263 -0.122 1.686 RESID 117 (N): 0.828 0.009 ----- -0.460 0.402 -0.206 RESID 118 (K): -2.097 0.033 ----- 0.119 1.292 -0.650 RESID 119 (P): ----- 0.179 ----- 0.111 0.667 ----- RESID 120 (V): 3.688 0.128 ----- 1.319 0.590 1.414 RESID 121 (H): 0.703 0.271 ----- 1.960 2.919 0.636 RESID 122 (F): 2.729 0.295 ----- -3.151 3.589 0.944 RESID 123 (K): -1.438 -0.224 ----- -1.030 0.555 0.758 RESID 124 (F): 5.322 0.064 ----- -0.397 -1.616 0.345 RESID 125 (R): 2.509 0.066 ----- -0.907 -0.432 0.284 RESID 126 (D): -7.380 -0.061 ----- ----- ----- -0.611 RESID 127 (R): ----- -0.323 ----- -0.873 0.395 ----- RESID 130 (S): 2.155 -0.316 ----- -0.272 0.003 -0.156 RESID 131 (L): ----- 0.494 ----- -2.711 1.297 ----- RESID 132 (D): -0.238 -0.214 ----- -0.907 0.224 -0.369 RESID 133 (E): ----- -0.378 ----- 0.375 -2.083 ----- RESID 134 (P): ----- -0.288 ----- 0.654 -0.705 ----- RESID 135 (I): -0.082 -0.130 ----- 0.174 0.439 0.233 RESID 136 (A): -2.370 -0.199 ----- -0.340 2.671 -0.175 RESID 137 (S): -1.675 0.133 ----- -0.802 0.519 -0.172 RESID 138 (E): -1.127 0.027 ----- -0.110 1.137 0.375 RESID 139 (E): 1.218 0.650 ----- -1.831 0.484 0.090 RESID 140 (I): -0.330 -0.259 ----- 0.627 0.373 1.140 RESID 141 (T): 0.810 -0.146 ----- 0.658 0.367 0.111 RESID 142 (I): 0.824 -0.478 ----- 0.471 -0.387 0.541 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 126 Average Difference: 0.358 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 132 Average Difference: -0.023 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 138 Average Difference: 0.132 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 130 Average Difference: -0.519 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 126 Average Difference: -0.223 +/- 0.601 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.585 -0.090 RESID 2 (D): CA 54.610 54.610 53.881 0.729 RESID 2 (D): CB 41.142 41.142 41.341 -0.199 RESID 3 (E): N 120.353 120.353 118.091 2.262 RESID 3 (E): HA 4.120 4.120 4.527 -0.407 RESID 3 (E): CA 56.797 56.797 55.735 1.062 RESID 3 (E): CB 30.364 30.364 29.039 1.325 RESID 3 (E): H 8.438 8.438 8.653 -0.215 RESID 4 (V): N 120.733 120.733 118.889 1.844 RESID 4 (V): HA 3.930 3.930 4.314 -0.384 RESID 4 (V): CA 62.266 62.266 60.847 1.419 RESID 4 (V): CB 32.737 32.737 35.613 -2.876 RESID 4 (V): H 8.157 8.157 7.475 0.682 RESID 5 (L): N 125.359 125.359 124.389 0.970 RESID 5 (L): HA 4.253 4.253 4.406 -0.153 RESID 5 (L): CA 54.692 54.692 54.867 -0.175 RESID 5 (L): CB 42.510 42.510 40.920 1.590 RESID 5 (L): H 8.214 8.214 8.540 -0.326 RESID 6 (A): N 124.193 124.193 128.701 -4.508 RESID 6 (A): HA 4.239 4.239 3.906 0.333 RESID 6 (A): CA 52.477 52.477 54.109 -1.632 RESID 6 (A): CB 19.385 19.385 17.785 1.600 RESID 6 (A): H 8.256 8.256 8.836 -0.580 RESID 7 (T): N 111.422 111.422 109.322 2.100 RESID 7 (T): HA 4.218 4.218 4.364 -0.146 RESID 7 (T): CA 61.477 61.477 61.296 0.181 RESID 7 (T): CB 69.698 69.698 69.893 -0.195 RESID 7 (T): H 7.925 7.925 8.009 -0.084 RESID 8 (S): N 116.615 116.615 116.558 0.057 RESID 8 (S): HA 4.415 4.415 4.104 0.311 RESID 8 (S): CA 58.044 58.044 59.861 -1.817 RESID 8 (S): CB 63.794 63.794 63.098 0.696 RESID 8 (S): H 8.149 8.149 8.126 0.023 RESID 9 (I): N 120.442 120.442 123.515 -3.073 RESID 9 (I): HA 4.077 4.077 4.377 -0.300 RESID 9 (I): CA 61.296 61.296 61.422 -0.126 RESID 9 (I): CB 39.032 39.032 38.944 0.088 RESID 9 (I): H 8.089 8.089 8.450 -0.361 RESID 10 (G): N 108.657 108.657 107.603 1.054 RESID 10 (G): CA 45.422 45.422 44.879 0.543 RESID 10 (G): H 8.076 8.076 8.227 -0.151 RESID 11 (T): N 110.380 110.380 112.558 -2.178 RESID 11 (T): HA 4.481 4.481 4.650 -0.169 RESID 11 (T): CA 60.114 60.114 61.870 -1.756 RESID 11 (T): CB 72.694 72.694 71.107 1.587 RESID 11 (T): H 8.485 8.485 7.891 0.594 RESID 12 (Y): N 121.121 121.121 126.568 -5.447 RESID 12 (Y): HA 5.113 5.113 4.948 0.165 RESID 12 (Y): CA 56.585 56.585 56.922 -0.337 RESID 12 (Y): CB 41.380 41.380 40.339 1.041 RESID 12 (Y): H 8.371 8.371 8.658 -0.287 RESID 13 (E): N 123.546 123.546 124.480 -0.934 RESID 13 (E): HA 3.980 3.980 4.276 -0.296 RESID 13 (E): CA 54.655 54.655 56.032 -1.377 RESID 13 (E): CB 32.322 32.322 31.795 0.527 RESID 13 (E): H 7.606 7.606 8.421 -0.815 RESID 14 (N): N 122.345 122.345 116.791 5.554 RESID 14 (N): HA 4.042 4.042 4.384 -0.342 RESID 14 (N): CA 54.164 54.164 53.855 0.309 RESID 14 (N): CB 37.106 37.106 37.107 -0.001 RESID 14 (N): H 9.101 9.101 8.796 0.305 RESID 15 (R): N 109.965 109.965 116.116 -6.151 RESID 15 (R): HA 3.663 3.663 3.643 0.020 RESID 15 (R): CA 56.613 56.613 57.153 -0.540 RESID 15 (R): CB 27.468 27.468 28.021 -0.553 RESID 15 (R): H 8.341 8.341 8.225 0.116 RESID 16 (T): N 111.186 111.186 110.682 0.504 RESID 16 (T): HA 4.854 4.854 4.382 0.472 RESID 16 (T): CA 61.606 61.606 61.100 0.506 RESID 16 (T): CB 70.614 70.614 72.176 -1.562 RESID 16 (T): H 6.798 6.798 7.150 -0.352 RESID 17 (L): N 130.576 130.576 125.279 5.297 RESID 17 (L): HA 4.786 4.786 5.224 -0.438 RESID 17 (L): CA 53.360 53.360 52.419 0.941 RESID 17 (L): CB 45.303 45.303 45.515 -0.212 RESID 17 (L): H 9.474 9.474 8.281 1.193 RESID 18 (L): N 128.353 128.353 121.694 6.659 RESID 18 (L): HA 4.814 4.814 4.617 0.197 RESID 18 (L): CA 54.527 54.527 54.224 0.304 RESID 18 (L): CB 44.038 44.038 45.538 -1.500 RESID 18 (L): H 8.818 8.818 7.987 0.831 RESID 19 (V): N 117.630 117.630 116.535 1.095 RESID 19 (V): HA 4.723 4.723 4.762 -0.039 RESID 19 (V): CA 58.097 58.097 59.177 -1.080 RESID 19 (V): CB 33.060 33.060 33.565 -0.505 RESID 19 (V): H 8.453 8.453 7.868 0.585 RESID 20 (P): HA 4.052 4.052 4.435 -0.383 RESID 20 (P): CA 66.244 66.244 64.877 1.367 RESID 20 (P): CB 31.738 31.738 32.026 -0.288 RESID 21 (D): HA 4.315 4.315 4.720 -0.405 RESID 21 (D): CA 54.850 54.850 55.861 -1.011 RESID 21 (D): CB 42.022 42.022 42.099 -0.077 RESID 22 (G): N 106.832 106.832 104.061 2.771 RESID 22 (G): CA 47.252 47.252 44.833 2.419 RESID 22 (G): H 7.496 7.496 7.701 -0.205 RESID 23 (R): N 115.061 115.061 119.766 -4.705 RESID 23 (R): HA 5.346 5.346 4.605 0.741 RESID 23 (R): CA 52.996 52.996 55.228 -2.232 RESID 23 (R): CB 34.254 34.254 32.495 1.759 RESID 23 (R): H 7.883 7.883 7.862 0.021 RESID 24 (L): N 127.899 127.899 124.397 3.502 RESID 24 (L): HA 5.380 5.380 4.450 0.930 RESID 24 (L): CA 53.067 53.067 54.224 -1.157 RESID 24 (L): CB 45.975 45.975 44.835 1.140 RESID 24 (L): H 9.178 9.178 8.228 0.950 RESID 25 (A): N 128.627 128.627 125.273 3.354 RESID 25 (A): HA 5.253 5.253 4.385 0.868 RESID 25 (A): CA 49.903 49.903 51.054 -1.151 RESID 25 (A): CB 21.479 21.479 20.720 0.759 RESID 25 (A): H 9.285 9.285 8.246 1.039 RESID 26 (L): N 122.462 122.462 125.907 -3.445 RESID 26 (L): HA 4.721 4.721 4.338 0.383 RESID 26 (L): CA 54.460 54.460 55.278 -0.818 RESID 26 (L): CB 40.440 40.440 40.344 0.096 RESID 26 (L): H 8.780 8.780 8.557 0.223 RESID 27 (T): N 118.381 118.381 114.839 3.542 RESID 27 (T): HA 4.003 4.003 4.285 -0.282 RESID 27 (T): CA 63.523 63.523 62.022 1.502 RESID 27 (T): CB 68.499 68.499 71.111 -2.612 RESID 27 (T): H 8.890 8.890 8.284 0.606 RESID 28 (A): N 119.157 119.157 123.011 -3.854 RESID 28 (A): HA 4.245 4.245 4.410 -0.165 RESID 28 (A): CA 52.520 52.520 52.051 0.469 RESID 28 (A): CB 22.603 22.603 20.382 2.221 RESID 28 (A): H 7.552 7.552 7.523 0.029 RESID 29 (L): N 118.420 118.420 119.903 -1.483 RESID 29 (L): HA 5.486 5.486 4.874 0.612 RESID 29 (L): CA 53.939 53.939 54.456 -0.517 RESID 29 (L): CB 44.287 44.287 44.360 -0.073 RESID 29 (L): H 8.008 8.008 8.236 -0.228 RESID 30 (H): N 117.771 117.771 122.262 -4.491 RESID 30 (H): HA 5.233 5.233 4.878 0.355 RESID 30 (H): CA 54.100 54.100 54.646 -0.546 RESID 30 (H): CB 34.595 34.595 32.867 1.728 RESID 30 (H): H 8.579 8.579 8.255 0.324 RESID 31 (K): N 125.291 125.291 121.587 3.704 RESID 31 (K): HA 4.822 4.822 4.303 0.519 RESID 31 (K): CA 57.744 57.744 54.971 2.773 RESID 31 (K): CB 34.158 34.158 34.828 -0.670 RESID 31 (K): H 9.542 9.542 8.618 0.924 RESID 32 (G): N 110.657 110.657 108.013 2.644 RESID 32 (G): CA 46.179 46.179 45.190 0.989 RESID 32 (G): H 8.734 8.734 7.979 0.755 RESID 33 (K): N 119.230 119.230 121.043 -1.813 RESID 33 (K): HA 5.120 5.120 4.680 0.440 RESID 33 (K): CA 54.426 54.426 54.589 -0.163 RESID 33 (K): CB 37.121 37.121 35.893 1.228 RESID 33 (K): H 7.886 7.886 8.257 -0.371 RESID 34 (D): N 121.332 121.332 120.747 0.585 RESID 34 (D): HA 4.546 4.546 4.674 -0.128 RESID 34 (D): CA 52.177 52.177 52.043 0.134 RESID 34 (D): CB 40.827 40.827 42.011 -1.184 RESID 34 (D): H 9.153 9.153 8.232 0.921 RESID 35 (Y): N 115.225 115.225 115.453 -0.228 RESID 35 (Y): HA 4.448 4.448 4.284 0.164 RESID 35 (Y): CA 59.552 59.552 60.258 -0.706 RESID 35 (Y): CB 37.710 37.710 37.770 -0.060 RESID 35 (Y): H 8.833 8.833 7.548 1.285 RESID 36 (Q): N 119.307 119.307 119.187 0.120 RESID 36 (Q): HA 4.226 4.226 4.433 -0.207 RESID 36 (Q): CA 54.111 54.111 54.946 -0.835 RESID 36 (Q): CB 29.617 29.617 28.826 0.791 RESID 36 (Q): H 7.969 7.969 7.763 0.206 RESID 37 (G): N 107.990 107.990 109.129 -1.139 RESID 37 (G): CA 45.817 45.817 46.426 -0.609 RESID 37 (G): H 8.183 8.183 8.421 -0.238 RESID 38 (K): N 122.006 122.006 117.444 4.562 RESID 38 (K): HA 4.465 4.465 4.495 -0.030 RESID 38 (K): CA 54.404 54.404 56.638 -2.234 RESID 38 (K): CB 34.126 34.126 33.215 0.911 RESID 38 (K): H 8.644 8.644 7.652 0.992 RESID 39 (P): HA 4.705 4.705 4.562 0.143 RESID 39 (P): CA 63.889 63.889 63.530 0.359 RESID 39 (P): CB 32.917 32.917 30.445 2.472 RESID 40 (M): N 119.492 119.492 123.062 -3.570 RESID 40 (M): HA 4.768 4.768 4.357 0.411 RESID 40 (M): CA 53.101 53.101 54.618 -1.517 RESID 40 (M): CB 30.509 30.509 37.223 -6.714 RESID 40 (M): H 8.782 8.782 7.648 1.134 RESID 41 (F): N 111.715 111.715 121.038 -9.323 RESID 41 (F): HA 5.179 5.179 4.159 1.020 RESID 41 (F): CA 56.816 56.816 58.112 -1.296 RESID 41 (F): CB 41.614 41.614 41.391 0.223 RESID 41 (F): H 8.972 8.972 7.856 1.116 RESID 42 (Y): N 116.245 116.245 122.049 -5.804 RESID 42 (Y): HA 4.863 4.863 4.506 0.357 RESID 42 (Y): CA 56.522 56.522 56.356 0.166 RESID 42 (Y): CB 41.597 41.597 41.754 -0.157 RESID 42 (Y): H 9.607 9.607 8.321 1.286 RESID 43 (V): N 120.036 120.036 125.199 -5.163 RESID 43 (V): HA 4.697 4.697 4.364 0.333 RESID 43 (V): CA 61.821 61.821 60.814 1.007 RESID 43 (V): CB 33.676 33.676 31.894 1.782 RESID 43 (V): H 8.946 8.946 8.223 0.723 RESID 44 (L): N 128.688 128.688 128.981 -0.293 RESID 44 (L): HA 4.807 4.807 4.539 0.268 RESID 44 (L): CA 54.638 54.638 56.682 -2.044 RESID 44 (L): CB 40.502 40.502 41.815 -1.313 RESID 44 (L): H 8.904 8.904 8.123 0.781 RESID 45 (F): N 115.417 115.417 118.561 -3.144 RESID 45 (F): HA 5.997 5.997 5.334 0.663 RESID 45 (F): CA 55.167 55.167 56.305 -1.138 RESID 45 (F): CB 43.712 43.712 42.830 0.883 RESID 45 (F): H 7.680 7.680 9.190 -1.510 RESID 46 (E): N 119.543 119.543 121.787 -2.244 RESID 46 (E): HA 5.140 5.140 4.604 0.536 RESID 46 (E): CA 54.955 54.955 54.794 0.161 RESID 46 (E): CB 33.072 33.072 32.133 0.939 RESID 46 (E): H 9.210 9.210 8.705 0.505 RESID 47 (L): N 127.871 127.871 127.101 0.770 RESID 47 (L): HA 5.695 5.695 4.894 0.801 RESID 47 (L): CA 53.073 53.073 54.372 -1.299 RESID 47 (L): CB 47.358 47.358 42.463 4.895 RESID 47 (L): H 9.138 9.138 8.458 0.680 RESID 48 (T): N 121.524 121.524 122.364 -0.840 RESID 48 (T): HA 5.631 5.631 4.511 1.120 RESID 48 (T): CA 61.022 61.022 61.450 -0.428 RESID 48 (T): CB 71.321 71.321 69.850 1.471 RESID 48 (T): H 9.346 9.346 8.711 0.635 RESID 49 (N): N 121.340 121.340 125.758 -4.418 RESID 49 (N): HA 4.899 4.899 4.697 0.202 RESID 49 (N): CA 51.532 51.532 52.496 -0.964 RESID 49 (N): CB 39.518 39.518 37.927 1.591 RESID 49 (N): H 7.464 7.464 9.092 -1.628 RESID 50 (T): N 117.728 117.728 117.826 -0.098 RESID 50 (T): HA 4.829 4.829 4.189 0.640 RESID 50 (T): CA 60.820 60.820 63.959 -3.139 RESID 50 (T): CB 67.094 67.094 68.953 -1.859 RESID 50 (T): H 8.412 8.412 8.241 0.171 RESID 51 (T): N 111.759 111.759 114.588 -2.829 RESID 51 (T): HA 4.811 4.811 4.163 0.648 RESID 51 (T): CA 61.545 61.545 62.202 -0.657 RESID 51 (T): CB 71.102 71.102 70.007 1.095 RESID 51 (T): H 7.893 7.893 7.552 0.341 RESID 52 (E): N 113.104 113.104 117.180 -4.076 RESID 52 (E): HA 4.293 4.293 4.502 -0.209 RESID 52 (E): CA 55.785 55.785 55.746 0.039 RESID 52 (E): CB 30.000 30.000 29.988 0.012 RESID 52 (E): H 8.429 8.429 8.593 -0.164 RESID 53 (K): N 117.761 117.761 120.232 -2.471 RESID 53 (K): HA 4.734 4.734 4.655 0.079 RESID 53 (K): CA 54.257 54.257 55.508 -1.251 RESID 53 (K): CB 36.559 36.559 34.615 1.944 RESID 53 (K): H 8.082 8.082 7.530 0.552 RESID 54 (T): N 117.683 117.683 114.071 3.612 RESID 54 (T): HA 4.148 4.148 4.451 -0.303 RESID 54 (T): CA 64.263 64.263 61.694 2.569 RESID 54 (T): H 8.456 8.456 8.354 0.102 RESID 55 (Q): N 120.501 120.501 120.604 -0.103 RESID 55 (Q): HA 4.706 4.706 4.094 0.612 RESID 55 (Q): CA 53.329 53.329 56.762 -3.433 RESID 55 (Q): CB 31.772 31.772 29.382 2.390 RESID 55 (Q): H 7.808 7.808 7.932 -0.124 RESID 56 (N): N 119.770 119.770 115.280 4.490 RESID 56 (N): HA 4.758 4.758 4.959 -0.201 RESID 56 (N): CA 54.054 54.054 54.821 -0.767 RESID 56 (N): CB 40.984 40.984 39.055 1.929 RESID 56 (N): H 8.867 8.867 8.430 0.437 RESID 57 (I): N 126.827 126.827 117.821 9.006 RESID 57 (I): HA 3.194 3.194 4.235 -1.041 RESID 57 (I): CA 67.562 67.562 63.501 4.061 RESID 57 (I): CB 37.098 37.098 38.592 -1.494 RESID 57 (I): H 8.527 8.527 8.094 0.433 RESID 58 (Q): N 118.287 118.287 120.858 -2.571 RESID 58 (Q): HA 3.723 3.723 4.159 -0.436 RESID 58 (Q): CA 60.514 60.514 59.386 1.128 RESID 58 (Q): CB 27.790 27.790 28.325 -0.534 RESID 58 (Q): H 7.916 7.916 8.071 -0.155 RESID 59 (L): N 115.970 115.970 118.348 -2.378 RESID 59 (L): HA 3.948 3.948 4.032 -0.084 RESID 59 (L): CA 57.705 57.705 57.596 0.109 RESID 59 (L): CB 41.181 41.181 41.986 -0.805 RESID 59 (L): H 8.114 8.114 8.250 -0.136 RESID 60 (M): N 118.876 118.876 115.827 3.049 RESID 60 (M): HA 3.433 3.433 4.278 -0.845 RESID 60 (M): CA 60.831 60.831 57.512 3.319 RESID 60 (M): CB 33.127 33.127 33.855 -0.728 RESID 60 (M): H 7.990 7.990 8.144 -0.154 RESID 61 (I): N 115.402 115.402 121.789 -6.387 RESID 61 (I): HA 3.458 3.458 3.927 -0.469 RESID 61 (I): CA 63.751 63.751 63.912 -0.161 RESID 61 (I): CB 35.812 35.812 36.264 -0.452 RESID 61 (I): H 7.914 7.914 8.061 -0.147 RESID 62 (Q): N 114.407 114.407 115.379 -0.972 RESID 62 (Q): HA 4.068 4.068 4.112 -0.044 RESID 62 (Q): CA 57.900 57.900 58.197 -0.297 RESID 62 (Q): CB 28.576 28.576 29.122 -0.546 RESID 62 (Q): H 7.890 7.890 8.443 -0.553 RESID 63 (S): N 112.761 112.761 110.911 1.850 RESID 63 (S): HA 4.107 4.107 4.507 -0.400 RESID 63 (S): CA 61.235 61.235 58.629 2.606 RESID 63 (S): CB 63.320 63.320 63.847 -0.527 RESID 63 (S): H 7.570 7.570 7.885 -0.315 RESID 64 (F): N 117.901 117.901 121.803 -3.902 RESID 64 (F): HA 3.456 3.456 5.143 -1.687 RESID 64 (F): CA 63.826 63.826 58.083 5.743 RESID 64 (F): CB 40.647 40.647 41.528 -0.881 RESID 64 (F): H 7.456 7.456 7.645 -0.189 RESID 65 (M): N 117.747 117.747 117.372 0.375 RESID 65 (M): HA 4.975 4.975 4.932 0.043 RESID 65 (M): CA 54.753 54.753 54.744 0.009 RESID 65 (M): CB 37.189 37.189 33.681 3.507 RESID 65 (M): H 8.172 8.172 7.999 0.173 RESID 66 (E): N 124.224 124.224 123.791 0.433 RESID 66 (E): HA 4.351 4.351 4.510 -0.159 RESID 66 (E): CA 54.433 54.433 55.160 -0.727 RESID 66 (E): CB 33.294 33.294 31.860 1.435 RESID 66 (E): H 8.564 8.564 8.014 0.550 RESID 67 (V): N 126.029 126.029 123.818 2.211 RESID 67 (V): HA 4.434 4.434 4.486 -0.052 RESID 67 (V): CA 60.792 60.792 60.578 0.214 RESID 67 (V): CB 33.862 33.862 32.870 0.992 RESID 67 (V): H 7.974 7.974 8.399 -0.425 RESID 68 (S): N 118.914 118.914 122.271 -3.357 RESID 68 (S): HA 5.135 5.135 5.131 0.004 RESID 68 (S): CA 57.455 57.455 56.938 0.517 RESID 68 (S): CB 67.691 67.691 66.080 1.611 RESID 68 (S): H 8.899 8.899 8.079 0.820 RESID 69 (Q): N 113.036 113.036 122.838 -9.802 RESID 69 (Q): HA 4.610 4.610 4.657 -0.047 RESID 69 (Q): CA 56.376 56.376 54.162 2.214 RESID 69 (Q): CB 35.685 35.685 33.155 2.530 RESID 69 (Q): H 8.287 8.287 8.230 0.057 RESID 70 (T): N 115.321 115.321 115.631 -0.310 RESID 70 (T): HA 4.510 4.510 5.152 -0.642 RESID 70 (T): CA 62.228 62.228 62.018 0.210 RESID 70 (T): CB 69.190 69.190 69.402 -0.212 RESID 70 (T): H 8.393 8.393 8.516 -0.123 RESID 71 (V): N 124.536 124.536 124.023 0.513 RESID 71 (V): HA 3.983 3.983 4.336 -0.353 RESID 71 (V): CA 61.379 61.379 62.327 -0.948 RESID 71 (V): CB 34.505 34.505 33.776 0.729 RESID 71 (V): H 8.716 8.716 8.913 -0.197 RESID 72 (H): HA 4.253 4.253 4.232 0.021 RESID 72 (H): CA 55.959 55.959 57.020 -1.061 RESID 72 (H): CB 27.537 27.537 29.482 -1.945 RESID 73 (G): N 101.723 101.723 104.630 -2.907 RESID 73 (G): CA 45.529 45.529 44.811 0.718 RESID 73 (G): H 8.407 8.407 8.250 0.157 RESID 74 (K): N 119.652 119.652 119.681 -0.029 RESID 74 (K): HA 4.506 4.506 4.741 -0.235 RESID 74 (K): CA 54.335 54.335 54.228 0.107 RESID 74 (K): CB 35.167 35.167 34.968 0.199 RESID 74 (K): H 7.594 7.594 7.723 -0.129 RESID 75 (A): N 126.103 126.103 122.675 3.428 RESID 75 (A): HA 4.163 4.163 4.882 -0.719 RESID 75 (A): CA 52.616 52.616 51.237 1.379 RESID 75 (A): CB 19.103 19.103 19.688 -0.585 RESID 75 (A): H 8.461 8.461 8.371 0.090 RESID 76 (Q): N 122.907 122.907 124.817 -1.910 RESID 76 (Q): HA 4.424 4.424 4.589 -0.165 RESID 76 (Q): CA 54.344 54.344 53.989 0.355 RESID 76 (Q): CB 31.224 31.224 32.390 -1.166 RESID 76 (Q): H 8.755 8.755 8.874 -0.119 RESID 77 (N): N 123.222 123.222 122.907 0.315 RESID 77 (N): HA 4.631 4.631 4.570 0.061 RESID 77 (N): CA 53.665 53.665 53.389 0.276 RESID 77 (N): CB 37.800 37.800 38.876 -1.076 RESID 77 (N): H 8.604 8.604 8.653 -0.049 RESID 78 (L): N 120.379 120.379 125.836 -5.457 RESID 78 (L): HA 4.462 4.462 4.613 -0.151 RESID 78 (L): CA 54.399 54.399 54.886 -0.487 RESID 78 (L): CB 40.109 40.109 41.631 -1.522 RESID 78 (L): H 8.385 8.385 8.330 0.055 RESID 79 (Q): N 119.736 119.736 121.811 -2.075 RESID 79 (Q): HA 4.351 4.351 4.727 -0.376 RESID 79 (Q): CA 54.189 54.189 54.172 0.017 RESID 79 (Q): CB 30.978 30.978 31.122 -0.144 RESID 79 (Q): H 9.012 9.012 7.931 1.081 RESID 80 (Y): N 121.366 121.366 121.973 -0.607 RESID 80 (Y): HA 4.407 4.407 4.481 -0.074 RESID 80 (Y): CA 57.706 57.706 59.599 -1.893 RESID 80 (Y): CB 39.071 39.071 38.608 0.463 RESID 80 (Y): H 8.108 8.108 8.688 -0.580 RESID 81 (A): N 130.881 130.881 131.649 -0.768 RESID 81 (A): HA 4.293 4.293 4.273 0.020 RESID 81 (A): CA 50.563 50.563 51.411 -0.848 RESID 81 (A): CB 20.178 20.178 19.092 1.086 RESID 81 (A): H 7.087 7.087 8.314 -1.227 RESID 82 (V): N 121.155 121.155 124.542 -3.387 RESID 82 (V): HA 3.621 3.621 3.951 -0.330 RESID 82 (V): CA 63.290 63.290 63.157 0.133 RESID 82 (V): CB 31.566 31.566 33.082 -1.516 RESID 82 (V): H 8.741 8.741 8.372 0.369 RESID 83 (L): N 126.312 126.312 122.270 4.042 RESID 83 (L): HA 4.675 4.675 4.941 -0.266 RESID 83 (L): CA 53.754 53.754 54.301 -0.547 RESID 83 (L): CB 45.358 45.358 43.759 1.599 RESID 83 (L): H 8.186 8.186 7.875 0.311 RESID 84 (T): N 111.971 111.971 117.019 -5.048 RESID 84 (T): HA 4.271 4.271 4.102 0.169 RESID 84 (T): CA 61.429 61.429 64.550 -3.121 RESID 84 (T): CB 69.548 69.548 69.266 0.282 RESID 84 (T): H 8.562 8.562 8.651 -0.089 RESID 85 (D): N 120.660 120.660 117.581 3.079 RESID 85 (D): HA 4.423 4.423 4.827 -0.404 RESID 85 (D): CA 53.912 53.912 54.027 -0.115 RESID 85 (D): CB 41.526 41.526 42.903 -1.377 RESID 85 (D): H 8.230 8.230 8.295 -0.065 RESID 86 (S): N 111.879 111.879 115.427 -3.548 RESID 86 (S): HA 4.760 4.760 4.904 -0.144 RESID 86 (S): CA 55.841 55.841 56.831 -0.991 RESID 86 (S): CB 65.439 65.439 66.185 -0.746 RESID 86 (S): H 8.491 8.491 8.260 0.231 RESID 87 (P): HA 4.264 4.264 4.457 -0.193 RESID 87 (P): CA 63.136 63.136 64.345 -1.209 RESID 87 (P): CB 31.420 31.420 32.146 -0.726 RESID 88 (F): N 114.380 114.380 117.975 -3.595 RESID 88 (F): HA 4.850 4.850 4.481 0.369 RESID 88 (F): CA 55.237 55.237 55.199 0.038 RESID 88 (F): CB 38.836 38.836 37.343 1.493 RESID 88 (F): H 7.530 7.530 8.140 -0.610 RESID 89 (Q): N 120.034 120.034 119.757 0.277 RESID 89 (Q): HA 3.508 3.508 4.172 -0.664 RESID 89 (Q): CA 59.421 59.421 57.842 1.579 RESID 89 (Q): CB 29.214 29.214 28.882 0.332 RESID 89 (Q): H 7.159 7.159 7.768 -0.609 RESID 90 (D): N 113.912 113.912 119.772 -5.860 RESID 90 (D): HA 4.191 4.191 4.418 -0.227 RESID 90 (D): CA 56.751 56.751 57.265 -0.514 RESID 90 (D): CB 39.127 39.127 40.670 -1.544 RESID 90 (D): H 8.613 8.613 8.037 0.576 RESID 91 (K): N 117.511 117.511 118.584 -1.073 RESID 91 (K): HA 4.037 4.037 3.961 0.076 RESID 91 (K): CA 58.560 58.560 58.642 -0.083 RESID 91 (K): CB 34.402 34.402 31.754 2.648 RESID 91 (K): H 7.255 7.255 8.313 -1.058 RESID 92 (L): N 120.101 120.101 120.317 -0.216 RESID 92 (L): HA 4.192 4.192 4.150 0.042 RESID 92 (L): CA 57.164 57.164 57.616 -0.452 RESID 92 (L): CB 42.008 42.008 41.862 0.146 RESID 92 (L): H 8.073 8.073 7.633 0.440 RESID 93 (D): N 119.083 119.083 118.119 0.964 RESID 93 (D): HA 4.303 4.303 4.341 -0.038 RESID 93 (D): CA 56.796 56.796 56.733 0.063 RESID 93 (D): CB 40.124 40.124 40.492 -0.368 RESID 93 (D): H 8.623 8.623 7.789 0.834 RESID 94 (R): N 114.229 114.229 118.612 -4.383 RESID 94 (R): HA 4.255 4.255 4.019 0.236 RESID 94 (R): CA 56.670 56.670 58.361 -1.691 RESID 94 (R): CB 29.763 29.763 29.479 0.284 RESID 94 (R): H 7.090 7.090 7.303 -0.213 RESID 95 (L): N 114.999 114.999 117.533 -2.534 RESID 95 (L): HA 3.867 3.867 4.055 -0.188 RESID 95 (L): CA 57.695 57.695 57.237 0.458 RESID 95 (L): CB 41.667 41.667 41.078 0.589 RESID 95 (L): H 7.586 7.586 7.620 -0.034 RESID 96 (A): N 114.369 114.369 117.457 -3.088 RESID 96 (A): HA 4.337 4.337 4.339 -0.002 RESID 96 (A): CA 51.941 51.941 51.322 0.619 RESID 96 (A): CB 19.587 19.587 18.119 1.468 RESID 96 (A): H 6.963 6.963 7.255 -0.292 RESID 97 (D): N 118.557 118.557 118.139 0.418 RESID 97 (D): HA 4.720 4.720 4.798 -0.078 RESID 97 (D): CA 53.723 53.723 52.999 0.724 RESID 97 (D): CB 42.898 42.898 44.519 -1.621 RESID 97 (D): H 7.640 7.640 8.143 -0.503 RESID 98 (E): N 115.138 115.138 117.668 -2.530 RESID 98 (E): HA 4.932 4.932 5.000 -0.068 RESID 98 (E): CA 54.499 54.499 56.078 -1.579 RESID 98 (E): CB 31.990 31.990 31.456 0.534 RESID 98 (E): H 8.202 8.202 8.408 -0.206 RESID 99 (I): N 117.154 117.154 115.083 2.071 RESID 99 (I): HA 4.581 4.581 4.520 0.061 RESID 99 (I): CA 58.233 58.233 58.278 -0.045 RESID 99 (I): CB 41.741 41.741 39.782 1.958 RESID 99 (I): H 9.169 9.169 7.964 1.205 RESID 100 (N): N 128.798 128.798 119.490 9.308 RESID 100 (N): HA 4.769 4.769 5.163 -0.394 RESID 100 (N): CA 52.778 52.778 50.845 1.933 RESID 100 (N): CB 37.750 37.750 39.822 -2.072 RESID 100 (N): H 9.529 9.529 8.836 0.693 RESID 101 (P): HA 3.880 3.880 4.939 -1.059 RESID 101 (P): CA 64.788 64.788 63.458 1.330 RESID 101 (P): CB 31.572 31.572 30.847 0.725 RESID 102 (G): N 113.286 113.286 113.401 -0.115 RESID 102 (G): CA 45.541 45.541 44.967 0.574 RESID 102 (G): H 9.296 9.296 8.442 0.854 RESID 103 (E): N 121.918 121.918 119.313 2.605 RESID 103 (E): HA 4.334 4.334 4.738 -0.404 RESID 103 (E): CA 56.048 56.048 54.874 1.173 RESID 103 (E): CB 32.046 32.046 32.487 -0.441 RESID 103 (E): H 7.990 7.990 7.795 0.195 RESID 104 (T): N 117.994 117.994 115.461 2.533 RESID 104 (T): HA 5.633 5.633 4.592 1.041 RESID 104 (T): CA 61.439 61.439 61.730 -0.291 RESID 104 (T): CB 70.799 70.799 68.305 2.494 RESID 104 (T): H 8.274 8.274 8.308 -0.034 RESID 105 (I): N 121.147 121.147 123.180 -2.033 RESID 105 (I): HA 4.661 4.661 4.723 -0.062 RESID 105 (I): CA 57.957 57.957 59.223 -1.266 RESID 105 (I): CB 43.159 43.159 41.142 2.017 RESID 105 (I): H 9.287 9.287 8.006 1.281 RESID 106 (Q): N 120.172 120.172 116.724 3.448 RESID 106 (Q): HA 5.051 5.051 4.386 0.665 RESID 106 (Q): CA 54.356 54.356 54.335 0.021 RESID 106 (Q): CB 29.428 29.428 31.172 -1.744 RESID 106 (Q): H 8.187 8.187 8.122 0.065 RESID 107 (G): N 107.295 107.295 104.838 2.457 RESID 107 (G): CA 43.450 43.450 45.591 -2.141 RESID 107 (G): H 7.603 7.603 8.267 -0.664 RESID 108 (A): N 118.777 118.777 120.663 -1.886 RESID 108 (A): HA 5.381 5.381 5.182 0.199 RESID 108 (A): CA 50.255 50.255 50.584 -0.329 RESID 108 (A): CB 23.229 23.229 22.067 1.162 RESID 108 (A): H 7.070 7.070 7.778 -0.708 RESID 109 (Y): N 119.503 119.503 119.528 -0.025 RESID 109 (Y): HA 4.974 4.974 5.017 -0.043 RESID 109 (Y): CA 53.835 53.835 55.067 -1.232 RESID 109 (Y): CB 43.864 43.864 41.375 2.489 RESID 109 (Y): H 8.826 8.826 8.769 0.057 RESID 110 (P): HA 4.698 4.698 4.871 -0.173 RESID 110 (P): CA 59.900 59.900 62.712 -2.812 RESID 110 (P): CB 32.590 32.590 31.870 0.720 RESID 111 (Y): N 121.125 121.125 124.331 -3.206 RESID 111 (Y): HA 4.635 4.635 5.080 -0.445 RESID 111 (Y): CA 56.766 56.766 56.959 -0.193 RESID 111 (Y): CB 41.651 41.651 40.956 0.695 RESID 111 (Y): H 8.549 8.549 8.341 0.208 RESID 112 (E): N 120.209 120.209 122.790 -2.581 RESID 112 (E): HA 4.053 4.053 4.207 -0.154 RESID 112 (E): CA 55.527 55.527 57.368 -1.841 RESID 112 (E): CB 30.690 30.690 29.192 1.498 RESID 112 (E): H 8.684 8.684 8.465 0.219 RESID 113 (F): N 120.239 120.239 125.257 -5.018 RESID 113 (F): HA 4.184 4.184 4.572 -0.388 RESID 113 (F): CA 61.112 61.112 56.952 4.160 RESID 113 (F): CB 39.856 39.856 39.236 0.620 RESID 113 (F): H 7.304 7.304 8.935 -1.631 RESID 114 (I): N 118.751 118.751 119.842 -1.091 RESID 114 (I): HA 4.056 4.056 3.688 0.368 RESID 114 (I): CA 64.556 64.556 64.398 0.158 RESID 114 (I): CB 37.905 37.905 37.532 0.373 RESID 114 (I): H 8.087 8.087 7.970 0.117 RESID 115 (N): N 114.845 114.845 117.431 -2.586 RESID 115 (N): HA 4.717 4.717 4.728 -0.011 RESID 115 (N): CA 52.000 52.000 53.102 -1.102 RESID 115 (N): CB 40.457 40.457 37.910 2.547 RESID 115 (N): H 8.469 8.469 8.181 0.288 RESID 116 (E): N 125.239 125.239 119.932 5.307 RESID 116 (E): HA 2.482 2.482 3.580 -1.098 RESID 116 (E): CA 57.294 57.294 58.554 -1.260 RESID 116 (E): CB 29.030 29.030 28.864 0.166 RESID 116 (E): H 9.265 9.265 7.927 1.338 RESID 117 (N): N 115.333 115.333 115.938 -0.605 RESID 117 (N): HA 4.607 4.607 4.551 0.056 RESID 117 (N): CA 53.084 53.084 54.307 -1.223 RESID 117 (N): CB 39.189 39.189 38.822 0.367 RESID 117 (N): H 8.177 8.177 8.549 -0.372 RESID 118 (K): N 118.115 118.115 120.715 -2.600 RESID 118 (K): HA 4.720 4.720 4.750 -0.030 RESID 118 (K): CA 52.858 52.858 52.411 0.447 RESID 118 (K): CB 34.130 34.130 32.692 1.438 RESID 118 (K): H 7.131 7.131 7.800 -0.669 RESID 119 (P): HA 4.374 4.374 4.185 0.189 RESID 119 (P): CA 62.414 62.414 62.109 0.305 RESID 119 (P): CB 33.189 33.189 32.215 0.974 RESID 120 (V): N 121.881 121.881 120.999 0.882 RESID 120 (V): HA 4.128 4.128 3.702 0.426 RESID 120 (V): CA 61.730 61.730 61.035 0.695 RESID 120 (V): CB 33.590 33.590 31.040 2.550 RESID 120 (V): H 8.969 8.969 8.062 0.907 RESID 121 (H): N 124.718 124.718 129.257 -4.539 RESID 121 (H): HA 4.813 4.813 4.330 0.483 RESID 121 (H): CA 55.260 55.260 53.753 1.507 RESID 121 (H): CB 30.080 30.080 28.159 1.921 RESID 121 (H): H 8.936 8.936 8.508 0.428 RESID 122 (F): N 124.491 124.491 126.016 -1.525 RESID 122 (F): HA 4.387 4.387 4.233 0.154 RESID 122 (F): CA 56.676 56.676 58.068 -1.392 RESID 122 (F): CB 41.204 41.204 37.835 3.369 RESID 122 (F): H 8.926 8.926 7.780 1.146 RESID 123 (K): N 120.406 120.406 120.903 -0.497 RESID 123 (K): HA 4.491 4.491 4.927 -0.436 RESID 123 (K): CA 54.386 54.386 54.399 -0.013 RESID 123 (K): CB 35.798 35.798 36.869 -1.071 RESID 123 (K): H 8.355 8.355 7.718 0.637 RESID 124 (F): N 120.066 120.066 116.640 3.426 RESID 124 (F): HA 5.526 5.526 4.820 0.706 RESID 124 (F): CA 56.522 56.522 57.236 -0.714 RESID 124 (F): CB 41.736 41.736 43.469 -1.733 RESID 124 (F): H 8.202 8.202 8.147 0.055 RESID 125 (R): N 120.944 120.944 119.019 1.925 RESID 125 (R): HA 4.653 4.653 4.661 -0.008 RESID 125 (R): CA 55.400 55.400 55.871 -0.471 RESID 125 (R): CB 33.254 33.254 33.006 0.248 RESID 125 (R): H 8.873 8.873 9.103 -0.230 RESID 126 (D): N 110.695 110.695 119.238 -8.543 RESID 126 (D): HA 4.677 4.677 5.446 -0.769 RESID 126 (D): H 8.204 8.204 8.553 -0.349 RESID 127 (R): HA 4.349 4.349 4.450 -0.101 RESID 127 (R): CA 54.368 54.368 56.393 -2.025 RESID 127 (R): CB 31.812 31.812 30.200 1.613 RESID 130 (S): N 111.054 111.054 116.307 -5.253 RESID 130 (S): HA 4.112 4.112 4.818 -0.706 RESID 130 (S): CA 58.364 58.364 57.587 0.776 RESID 130 (S): CB 63.493 63.493 65.087 -1.594 RESID 130 (S): H 7.687 7.687 8.079 -0.392 RESID 131 (L): HA 4.352 4.352 4.799 -0.447 RESID 131 (L): CA 54.468 54.468 55.505 -1.037 RESID 131 (L): CB 41.982 41.982 42.700 -0.718 RESID 132 (D): N 119.611 119.611 120.397 -0.786 RESID 132 (D): HA 4.545 4.545 4.792 -0.247 RESID 132 (D): CA 54.078 54.078 55.454 -1.376 RESID 132 (D): CB 42.334 42.334 41.732 0.602 RESID 132 (D): H 8.098 8.098 8.359 -0.261 RESID 133 (E): HA 4.373 4.373 4.569 -0.196 RESID 133 (E): CA 54.400 54.400 54.569 -0.169 RESID 133 (E): CB 29.351 29.351 31.615 -2.264 RESID 134 (P): HA 4.324 4.324 4.578 -0.254 RESID 134 (P): CA 63.209 63.209 62.519 0.690 RESID 134 (P): CB 32.108 32.108 32.713 -0.605 RESID 135 (I): N 118.841 118.841 119.833 -0.992 RESID 135 (I): HA 3.940 3.940 4.085 -0.145 RESID 135 (I): CA 61.885 61.885 62.186 -0.301 RESID 135 (I): CB 39.231 39.231 38.992 0.239 RESID 135 (I): H 8.616 8.616 8.044 0.572 RESID 136 (A): N 116.964 116.964 120.116 -3.152 RESID 136 (A): HA 4.489 4.489 4.666 -0.177 RESID 136 (A): CA 51.399 51.399 51.348 0.051 RESID 136 (A): CB 23.733 23.733 21.105 2.628 RESID 136 (A): H 7.498 7.498 7.427 0.071 RESID 137 (S): N 111.352 111.352 113.291 -1.939 RESID 137 (S): HA 5.311 5.311 5.108 0.203 RESID 137 (S): CA 57.052 57.052 57.852 -0.800 RESID 137 (S): CB 66.300 66.300 65.904 0.396 RESID 137 (S): H 8.301 8.301 8.421 -0.120 RESID 138 (E): N 120.270 120.270 120.807 -0.537 RESID 138 (E): HA 4.471 4.471 4.453 0.018 RESID 138 (E): CA 56.529 56.529 56.942 -0.413 RESID 138 (E): CB 34.325 34.325 33.279 1.046 RESID 138 (E): H 9.008 9.008 8.819 0.189 RESID 139 (E): N 124.822 124.822 125.534 -0.712 RESID 139 (E): HA 5.147 5.147 4.683 0.464 RESID 139 (E): CA 54.777 54.777 56.316 -1.540 RESID 139 (E): CB 30.980 30.980 30.500 0.480 RESID 139 (E): H 8.647 8.647 8.562 0.085 RESID 140 (I): N 124.822 124.822 125.077 -0.255 RESID 140 (I): HA 4.233 4.233 4.405 -0.172 RESID 140 (I): CA 61.156 61.156 60.421 0.735 RESID 140 (I): CB 41.994 41.994 42.621 -0.627 RESID 140 (I): H 9.209 9.209 8.348 0.861 RESID 141 (T): N 124.142 124.142 121.925 2.217 RESID 141 (T): HA 4.241 4.241 4.506 -0.265 RESID 141 (T): CA 62.843 62.843 62.143 0.700 RESID 141 (T): CB 68.621 68.621 68.790 -0.169 RESID 141 (T): H 8.659 8.659 8.457 0.202 RESID 142 (I): N 129.932 129.932 128.432 1.500 RESID 142 (I): HA 3.894 3.894 4.444 -0.550 RESID 142 (I): CA 61.555 61.555 61.150 0.405 RESID 142 (I): CB 37.917 37.917 38.636 -0.719 RESID 142 (I): H 8.761 8.761 8.495 0.266 N HA C CA CB H RESID 3 (E): 2.262 -0.407 ----- 1.062 1.325 -0.215 RESID 4 (V): 1.844 -0.384 ----- 1.419 -2.876 0.682 RESID 5 (L): 0.970 -0.153 ----- -0.175 1.590 -0.326 RESID 6 (A): -4.508 0.333 ----- -1.632 1.600 -0.580 RESID 7 (T): 2.100 -0.146 ----- 0.181 -0.195 -0.084 RESID 8 (S): 0.057 0.311 ----- -1.817 0.696 0.023 RESID 9 (I): -3.073 -0.300 ----- -0.126 0.088 -0.361 RESID 10 (G): 1.054 ----- ----- 0.543 ----- -0.151 RESID 11 (T): -2.178 -0.169 ----- -1.756 1.587 0.594 RESID 12 (Y): -5.447 0.165 ----- -0.337 1.041 -0.287 RESID 13 (E): -0.934 -0.296 ----- -1.377 0.527 -0.815 RESID 14 (N): 5.554 -0.342 ----- 0.309 -0.001 0.305 RESID 15 (R): -6.151 0.020 ----- -0.540 -0.553 0.116 RESID 16 (T): 0.504 0.472 ----- 0.506 -1.562 -0.352 RESID 17 (L): 5.297 -0.438 ----- 0.941 -0.212 1.193 RESID 18 (L): 6.659 0.197 ----- 0.304 -1.500 0.831 RESID 19 (V): 1.095 -0.039 ----- -1.080 -0.505 0.585 RESID 20 (P): ----- -0.383 ----- 1.367 -0.288 ----- RESID 21 (D): ----- -0.405 ----- -1.011 -0.077 ----- RESID 22 (G): 2.771 ----- ----- 2.419 ----- -0.205 RESID 23 (R): -4.705 0.741 ----- -2.232 1.759 0.021 RESID 24 (L): 3.502 0.930 ----- -1.157 1.140 0.950 RESID 25 (A): 3.354 0.868 ----- -1.151 0.759 1.039 RESID 26 (L): -3.445 0.383 ----- -0.818 0.096 0.223 RESID 27 (T): 3.542 -0.282 ----- 1.502 -2.612 0.606 RESID 28 (A): -3.854 -0.165 ----- 0.469 2.221 0.029 RESID 29 (L): -1.483 0.612 ----- -0.517 -0.073 -0.228 RESID 30 (H): -4.491 0.355 ----- -0.546 1.728 0.324 RESID 31 (K): 3.704 0.519 ----- 2.773 -0.670 0.924 RESID 32 (G): 2.644 ----- ----- 0.989 ----- 0.755 RESID 33 (K): -1.813 0.440 ----- -0.163 1.228 -0.371 RESID 34 (D): 0.585 -0.128 ----- 0.134 -1.184 0.921 RESID 35 (Y): -0.228 0.164 ----- -0.706 -0.060 1.285 RESID 36 (Q): 0.120 -0.207 ----- -0.835 0.791 0.206 RESID 37 (G): -1.139 ----- ----- -0.609 ----- -0.238 RESID 38 (K): 4.562 -0.030 ----- -2.234 0.911 0.992 RESID 39 (P): ----- 0.143 ----- 0.359 2.472 ----- RESID 40 (M): -3.570 0.411 ----- -1.517 -6.714 1.134 RESID 41 (F): -9.323 1.020 ----- -1.296 0.223 1.116 RESID 42 (Y): -5.804 0.357 ----- 0.166 -0.157 1.286 RESID 43 (V): -5.163 0.333 ----- 1.007 1.782 0.723 RESID 44 (L): -0.293 0.268 ----- -2.044 -1.313 0.781 RESID 45 (F): -3.144 0.663 ----- -1.138 0.883 -1.510 RESID 46 (E): -2.244 0.536 ----- 0.161 0.939 0.505 RESID 47 (L): 0.770 0.801 ----- -1.299 4.895 0.680 RESID 48 (T): -0.840 1.120 ----- -0.428 1.471 0.635 RESID 49 (N): -4.418 0.202 ----- -0.964 1.591 -1.628 RESID 50 (T): -0.098 0.640 ----- -3.139 -1.859 0.171 RESID 51 (T): -2.829 0.648 ----- -0.657 1.095 0.341 RESID 52 (E): -4.076 -0.209 ----- 0.039 0.012 -0.164 RESID 53 (K): -2.471 0.079 ----- -1.251 1.944 0.552 RESID 54 (T): 3.612 -0.303 ----- 2.569 ----- 0.102 RESID 55 (Q): -0.103 0.612 ----- -3.433 2.390 -0.124 RESID 56 (N): 4.490 -0.201 ----- -0.767 1.929 0.437 RESID 57 (I): 9.006 -1.041 ----- 4.061 -1.494 0.433 RESID 58 (Q): -2.571 -0.436 ----- 1.128 -0.534 -0.155 RESID 59 (L): -2.378 -0.084 ----- 0.109 -0.805 -0.136 RESID 60 (M): 3.049 -0.845 ----- 3.319 -0.728 -0.154 RESID 61 (I): -6.387 -0.469 ----- -0.161 -0.452 -0.147 RESID 62 (Q): -0.972 -0.044 ----- -0.297 -0.546 -0.553 RESID 63 (S): 1.850 -0.400 ----- 2.606 -0.527 -0.315 RESID 64 (F): -3.902 -1.687 ----- 5.743 -0.881 -0.189 RESID 65 (M): 0.375 0.043 ----- 0.009 3.507 0.173 RESID 66 (E): 0.433 -0.159 ----- -0.727 1.435 0.550 RESID 67 (V): 2.211 -0.052 ----- 0.214 0.992 -0.425 RESID 68 (S): -3.357 0.004 ----- 0.517 1.611 0.820 RESID 69 (Q): -9.802 -0.047 ----- 2.214 2.530 0.057 RESID 70 (T): -0.310 -0.642 ----- 0.210 -0.212 -0.123 RESID 71 (V): 0.513 -0.353 ----- -0.948 0.729 -0.197 RESID 72 (H): ----- 0.021 ----- -1.061 -1.945 ----- RESID 73 (G): -2.907 ----- ----- 0.718 ----- 0.157 RESID 74 (K): -0.029 -0.235 ----- 0.107 0.199 -0.129 RESID 75 (A): 3.428 -0.719 ----- 1.379 -0.585 0.090 RESID 76 (Q): -1.910 -0.165 ----- 0.355 -1.166 -0.119 RESID 77 (N): 0.315 0.061 ----- 0.276 -1.076 -0.049 RESID 78 (L): -5.457 -0.151 ----- -0.487 -1.522 0.055 RESID 79 (Q): -2.075 -0.376 ----- 0.017 -0.144 1.081 RESID 80 (Y): -0.607 -0.074 ----- -1.893 0.463 -0.580 RESID 81 (A): -0.768 0.020 ----- -0.848 1.086 -1.227 RESID 82 (V): -3.387 -0.330 ----- 0.133 -1.516 0.369 RESID 83 (L): 4.042 -0.266 ----- -0.547 1.599 0.311 RESID 84 (T): -5.048 0.169 ----- -3.121 0.282 -0.089 RESID 85 (D): 3.079 -0.404 ----- -0.115 -1.377 -0.065 RESID 86 (S): -3.548 -0.144 ----- -0.991 -0.746 0.231 RESID 87 (P): ----- -0.193 ----- -1.209 -0.726 ----- RESID 88 (F): -3.595 0.369 ----- 0.038 1.493 -0.610 RESID 89 (Q): 0.277 -0.664 ----- 1.579 0.332 -0.609 RESID 90 (D): -5.860 -0.227 ----- -0.514 -1.544 0.576 RESID 91 (K): -1.073 0.076 ----- -0.083 2.648 -1.058 RESID 92 (L): -0.216 0.042 ----- -0.452 0.146 0.440 RESID 93 (D): 0.964 -0.038 ----- 0.063 -0.368 0.834 RESID 94 (R): -4.383 0.236 ----- -1.691 0.284 -0.213 RESID 95 (L): -2.534 -0.188 ----- 0.458 0.589 -0.034 RESID 96 (A): -3.088 -0.002 ----- 0.619 1.468 -0.292 RESID 97 (D): 0.418 -0.078 ----- 0.724 -1.621 -0.503 RESID 98 (E): -2.530 -0.068 ----- -1.579 0.534 -0.206 RESID 99 (I): 2.071 0.061 ----- -0.045 1.958 1.205 RESID 100 (N): 9.308 -0.394 ----- 1.933 -2.072 0.693 RESID 101 (P): ----- -1.059 ----- 1.330 0.725 ----- RESID 102 (G): -0.115 ----- ----- 0.574 ----- 0.854 RESID 103 (E): 2.605 -0.404 ----- 1.173 -0.441 0.195 RESID 104 (T): 2.533 1.041 ----- -0.291 2.494 -0.034 RESID 105 (I): -2.033 -0.062 ----- -1.266 2.017 1.281 RESID 106 (Q): 3.448 0.665 ----- 0.021 -1.744 0.065 RESID 107 (G): 2.457 ----- ----- -2.141 ----- -0.664 RESID 108 (A): -1.886 0.199 ----- -0.329 1.162 -0.708 RESID 109 (Y): -0.025 -0.043 ----- -1.232 2.489 0.057 RESID 110 (P): ----- -0.173 ----- -2.812 0.720 ----- RESID 111 (Y): -3.206 -0.445 ----- -0.193 0.695 0.208 RESID 112 (E): -2.581 -0.154 ----- -1.841 1.498 0.219 RESID 113 (F): -5.018 -0.388 ----- 4.160 0.620 -1.631 RESID 114 (I): -1.091 0.368 ----- 0.158 0.373 0.117 RESID 115 (N): -2.586 -0.011 ----- -1.102 2.547 0.288 RESID 116 (E): 5.307 -1.098 ----- -1.260 0.166 1.338 RESID 117 (N): -0.605 0.056 ----- -1.223 0.367 -0.372 RESID 118 (K): -2.600 -0.030 ----- 0.447 1.438 -0.669 RESID 119 (P): ----- 0.189 ----- 0.305 0.974 ----- RESID 120 (V): 0.882 0.426 ----- 0.695 2.550 0.907 RESID 121 (H): -4.539 0.483 ----- 1.507 1.921 0.428 RESID 122 (F): -1.525 0.154 ----- -1.392 3.369 1.146 RESID 123 (K): -0.497 -0.436 ----- -0.013 -1.071 0.637 RESID 124 (F): 3.426 0.706 ----- -0.714 -1.733 0.055 RESID 125 (R): 1.925 -0.008 ----- -0.471 0.248 -0.230 RESID 126 (D): -8.543 -0.769 ----- ----- ----- -0.349 RESID 127 (R): ----- -0.101 ----- -2.025 1.613 ----- RESID 130 (S): -5.253 -0.706 ----- 0.776 -1.594 -0.392 RESID 131 (L): ----- -0.447 ----- -1.037 -0.718 ----- RESID 132 (D): -0.786 -0.247 ----- -1.376 0.602 -0.261 RESID 133 (E): ----- -0.196 ----- -0.169 -2.264 ----- RESID 134 (P): ----- -0.254 ----- 0.690 -0.605 ----- RESID 135 (I): -0.992 -0.145 ----- -0.301 0.239 0.572 RESID 136 (A): -3.152 -0.177 ----- 0.051 2.628 0.071 RESID 137 (S): -1.939 0.203 ----- -0.800 0.396 -0.120 RESID 138 (E): -0.537 0.018 ----- -0.413 1.046 0.189 RESID 139 (E): -0.712 0.464 ----- -1.540 0.480 0.085 RESID 140 (I): -0.255 -0.172 ----- 0.735 -0.627 0.861 RESID 141 (T): 2.217 -0.265 ----- 0.700 -0.169 0.202 RESID 142 (I): 1.500 -0.550 ----- 0.405 -0.719 0.266 DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 126 Average Difference: 0.701 +/- 3.420 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 132 Average Difference: 0.030 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 138 Average Difference: 0.125 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 130 Average Difference: -0.316 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 126 Average Difference: -0.142 +/- 0.606 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.701 -0.206 RESID 2 (D): CA 54.610 54.610 54.377 0.233 RESID 2 (D): CB 41.142 41.142 41.285 -0.143 RESID 3 (E): N 120.353 120.353 121.798 -1.445 RESID 3 (E): HA 4.120 4.120 4.742 -0.622 RESID 3 (E): CA 56.797 56.797 55.633 1.164 RESID 3 (E): CB 30.364 30.364 30.202 0.162 RESID 3 (E): H 8.438 8.438 8.281 0.157 RESID 4 (V): N 120.733 120.733 121.570 -0.837 RESID 4 (V): HA 3.930 3.930 4.013 -0.083 RESID 4 (V): CA 62.266 62.266 62.618 -0.352 RESID 4 (V): CB 32.737 32.737 32.104 0.633 RESID 4 (V): H 8.157 8.157 8.365 -0.208 RESID 5 (L): N 125.359 125.359 124.144 1.215 RESID 5 (L): HA 4.253 4.253 4.536 -0.283 RESID 5 (L): CA 54.692 54.692 54.426 0.266 RESID 5 (L): CB 42.510 42.510 42.712 -0.202 RESID 5 (L): H 8.214 8.214 8.263 -0.049 RESID 6 (A): N 124.193 124.193 123.833 0.360 RESID 6 (A): HA 4.239 4.239 3.881 0.358 RESID 6 (A): CA 52.477 52.477 52.752 -0.275 RESID 6 (A): CB 19.385 19.385 17.699 1.686 RESID 6 (A): H 8.256 8.256 8.910 -0.654 RESID 7 (T): N 111.422 111.422 110.333 1.089 RESID 7 (T): HA 4.218 4.218 3.831 0.387 RESID 7 (T): CA 61.477 61.477 62.679 -1.202 RESID 7 (T): CB 69.698 69.698 67.614 2.084 RESID 7 (T): H 7.925 7.925 8.184 -0.259 RESID 8 (S): N 116.615 116.615 112.698 3.917 RESID 8 (S): HA 4.415 4.415 4.043 0.372 RESID 8 (S): CA 58.044 58.044 60.031 -1.987 RESID 8 (S): CB 63.794 63.794 62.732 1.062 RESID 8 (S): H 8.149 8.149 8.085 0.064 RESID 9 (I): N 120.442 120.442 118.744 1.698 RESID 9 (I): HA 4.077 4.077 4.236 -0.159 RESID 9 (I): CA 61.296 61.296 61.097 0.199 RESID 9 (I): CB 39.032 39.032 38.663 0.369 RESID 9 (I): H 8.089 8.089 8.077 0.012 RESID 10 (G): N 108.657 108.657 104.730 3.927 RESID 10 (G): CA 45.422 45.422 44.190 1.232 RESID 10 (G): H 8.076 8.076 7.618 0.458 RESID 11 (T): N 110.380 110.380 110.565 -0.185 RESID 11 (T): HA 4.481 4.481 4.351 0.130 RESID 11 (T): CA 60.114 60.114 61.340 -1.226 RESID 11 (T): CB 72.694 72.694 71.276 1.418 RESID 11 (T): H 8.485 8.485 7.678 0.807 RESID 12 (Y): N 121.121 121.121 124.045 -2.924 RESID 12 (Y): HA 5.113 5.113 5.201 -0.088 RESID 12 (Y): CA 56.585 56.585 55.301 1.284 RESID 12 (Y): CB 41.380 41.380 37.569 3.811 RESID 12 (Y): H 8.371 8.371 8.509 -0.138 RESID 13 (E): N 123.546 123.546 119.655 3.891 RESID 13 (E): HA 3.980 3.980 4.489 -0.509 RESID 13 (E): CA 54.655 54.655 55.378 -0.723 RESID 13 (E): CB 32.322 32.322 32.508 -0.187 RESID 13 (E): H 7.606 7.606 7.866 -0.260 RESID 14 (N): N 122.345 122.345 116.294 6.051 RESID 14 (N): HA 4.042 4.042 4.350 -0.308 RESID 14 (N): CA 54.164 54.164 54.053 0.111 RESID 14 (N): CB 37.106 37.106 37.224 -0.117 RESID 14 (N): H 9.101 9.101 8.891 0.210 RESID 15 (R): N 109.965 109.965 114.002 -4.037 RESID 15 (R): HA 3.663 3.663 3.955 -0.292 RESID 15 (R): CA 56.613 56.613 56.940 -0.327 RESID 15 (R): CB 27.468 27.468 28.564 -1.096 RESID 15 (R): H 8.341 8.341 8.412 -0.071 RESID 16 (T): N 111.186 111.186 112.196 -1.010 RESID 16 (T): HA 4.854 4.854 4.625 0.229 RESID 16 (T): CA 61.606 61.606 61.544 0.062 RESID 16 (T): CB 70.614 70.614 72.173 -1.559 RESID 16 (T): H 6.798 6.798 7.698 -0.900 RESID 17 (L): N 130.576 130.576 124.365 6.211 RESID 17 (L): HA 4.786 4.786 5.097 -0.311 RESID 17 (L): CA 53.360 53.360 53.682 -0.322 RESID 17 (L): CB 45.303 45.303 44.108 1.195 RESID 17 (L): H 9.474 9.474 7.887 1.587 RESID 18 (L): N 128.353 128.353 124.255 4.098 RESID 18 (L): HA 4.814 4.814 4.678 0.136 RESID 18 (L): CA 54.527 54.527 53.726 0.801 RESID 18 (L): CB 44.038 44.038 44.676 -0.638 RESID 18 (L): H 8.818 8.818 8.850 -0.032 RESID 19 (V): N 117.630 117.630 118.192 -0.562 RESID 19 (V): HA 4.723 4.723 4.709 0.014 RESID 19 (V): CA 58.097 58.097 59.191 -1.094 RESID 19 (V): CB 33.060 33.060 33.527 -0.467 RESID 19 (V): H 8.453 8.453 7.884 0.569 RESID 20 (P): HA 4.052 4.052 4.398 -0.346 RESID 20 (P): CA 66.244 66.244 64.991 1.253 RESID 20 (P): CB 31.738 31.738 32.247 -0.509 RESID 21 (D): HA 4.315 4.315 4.797 -0.482 RESID 21 (D): CA 54.850 54.850 55.434 -0.584 RESID 21 (D): CB 42.022 42.022 41.808 0.214 RESID 22 (G): N 106.832 106.832 104.612 2.220 RESID 22 (G): CA 47.252 47.252 44.758 2.494 RESID 22 (G): H 7.496 7.496 7.647 -0.151 RESID 23 (R): N 115.061 115.061 120.117 -5.056 RESID 23 (R): HA 5.346 5.346 4.598 0.748 RESID 23 (R): CA 52.996 52.996 55.127 -2.131 RESID 23 (R): CB 34.254 34.254 31.325 2.929 RESID 23 (R): H 7.883 7.883 7.997 -0.114 RESID 24 (L): N 127.899 127.899 124.702 3.197 RESID 24 (L): HA 5.380 5.380 4.972 0.408 RESID 24 (L): CA 53.067 53.067 54.204 -1.137 RESID 24 (L): CB 45.975 45.975 44.559 1.416 RESID 24 (L): H 9.178 9.178 7.815 1.363 RESID 25 (A): N 128.627 128.627 121.521 7.106 RESID 25 (A): HA 5.253 5.253 4.489 0.764 RESID 25 (A): CA 49.903 49.903 51.665 -1.762 RESID 25 (A): CB 21.479 21.479 20.441 1.038 RESID 25 (A): H 9.285 9.285 8.366 0.919 RESID 26 (L): N 122.462 122.462 124.053 -1.591 RESID 26 (L): HA 4.721 4.721 4.383 0.338 RESID 26 (L): CA 54.460 54.460 55.715 -1.256 RESID 26 (L): CB 40.440 40.440 41.256 -0.816 RESID 26 (L): H 8.780 8.780 8.193 0.587 RESID 27 (T): N 118.381 118.381 119.452 -1.071 RESID 27 (T): HA 4.003 4.003 4.174 -0.171 RESID 27 (T): CA 63.523 63.523 63.953 -0.430 RESID 27 (T): CB 68.499 68.499 69.484 -0.984 RESID 27 (T): H 8.890 8.890 8.352 0.537 RESID 28 (A): N 119.157 119.157 122.711 -3.554 RESID 28 (A): HA 4.245 4.245 4.321 -0.076 RESID 28 (A): CA 52.520 52.520 52.146 0.374 RESID 28 (A): CB 22.603 22.603 19.878 2.725 RESID 28 (A): H 7.552 7.552 7.389 0.163 RESID 29 (L): N 118.420 118.420 124.521 -6.101 RESID 29 (L): HA 5.486 5.486 4.259 1.227 RESID 29 (L): CA 53.939 53.939 55.447 -1.508 RESID 29 (L): CB 44.287 44.287 42.724 1.563 RESID 29 (L): H 8.008 8.008 8.029 -0.021 RESID 30 (H): N 117.771 117.771 121.581 -3.810 RESID 30 (H): HA 5.233 5.233 4.951 0.282 RESID 30 (H): CA 54.100 54.100 54.658 -0.558 RESID 30 (H): CB 34.595 34.595 32.985 1.610 RESID 30 (H): H 8.579 8.579 8.215 0.364 RESID 31 (K): N 125.291 125.291 123.096 2.195 RESID 31 (K): HA 4.822 4.822 4.389 0.433 RESID 31 (K): CA 57.744 57.744 56.426 1.318 RESID 31 (K): CB 34.158 34.158 33.453 0.705 RESID 31 (K): H 9.542 9.542 8.799 0.743 RESID 32 (G): N 110.657 110.657 109.712 0.945 RESID 32 (G): CA 46.179 46.179 43.529 2.650 RESID 32 (G): H 8.734 8.734 8.296 0.438 RESID 33 (K): N 119.230 119.230 118.721 0.509 RESID 33 (K): HA 5.120 5.120 4.579 0.541 RESID 33 (K): CA 54.426 54.426 54.721 -0.295 RESID 33 (K): CB 37.121 37.121 34.489 2.631 RESID 33 (K): H 7.886 7.886 8.310 -0.424 RESID 34 (D): N 121.332 121.332 120.518 0.814 RESID 34 (D): HA 4.546 4.546 4.577 -0.031 RESID 34 (D): CA 52.177 52.177 52.145 0.032 RESID 34 (D): CB 40.827 40.827 42.412 -1.585 RESID 34 (D): H 9.153 9.153 8.104 1.049 RESID 35 (Y): N 115.225 115.225 115.844 -0.619 RESID 35 (Y): HA 4.448 4.448 4.296 0.152 RESID 35 (Y): CA 59.552 59.552 59.769 -0.217 RESID 35 (Y): CB 37.710 37.710 37.838 -0.128 RESID 35 (Y): H 8.833 8.833 7.465 1.368 RESID 36 (Q): N 119.307 119.307 118.637 0.670 RESID 36 (Q): HA 4.226 4.226 4.434 -0.208 RESID 36 (Q): CA 54.111 54.111 55.364 -1.253 RESID 36 (Q): CB 29.617 29.617 28.543 1.074 RESID 36 (Q): H 7.969 7.969 8.035 -0.066 RESID 37 (G): N 107.990 107.990 108.827 -0.837 RESID 37 (G): CA 45.817 45.817 46.206 -0.389 RESID 37 (G): H 8.183 8.183 8.227 -0.044 RESID 38 (K): N 122.006 122.006 118.000 4.006 RESID 38 (K): HA 4.465 4.465 4.430 0.035 RESID 38 (K): CA 54.404 54.404 56.935 -2.531 RESID 38 (K): CB 34.126 34.126 32.977 1.149 RESID 38 (K): H 8.644 8.644 7.836 0.808 RESID 39 (P): HA 4.705 4.705 4.517 0.188 RESID 39 (P): CA 63.889 63.889 63.785 0.104 RESID 39 (P): CB 32.917 32.917 30.320 2.597 RESID 40 (M): N 119.492 119.492 121.959 -2.467 RESID 40 (M): HA 4.768 4.768 4.427 0.341 RESID 40 (M): CA 53.101 53.101 54.656 -1.555 RESID 40 (M): CB 30.509 30.509 37.129 -6.620 RESID 40 (M): H 8.782 8.782 8.058 0.724 RESID 41 (F): N 111.715 111.715 119.120 -7.405 RESID 41 (F): HA 5.179 5.179 4.236 0.943 RESID 41 (F): CA 56.816 56.816 56.812 0.004 RESID 41 (F): CB 41.614 41.614 40.738 0.876 RESID 41 (F): H 8.972 8.972 7.938 1.034 RESID 42 (Y): N 116.245 116.245 125.361 -9.116 RESID 42 (Y): HA 4.863 4.863 4.574 0.289 RESID 42 (Y): CA 56.522 56.522 56.737 -0.215 RESID 42 (Y): CB 41.597 41.597 40.343 1.254 RESID 42 (Y): H 9.607 9.607 8.295 1.312 RESID 43 (V): N 120.036 120.036 125.236 -5.200 RESID 43 (V): HA 4.697 4.697 4.156 0.541 RESID 43 (V): CA 61.821 61.821 61.787 0.034 RESID 43 (V): CB 33.676 33.676 31.826 1.850 RESID 43 (V): H 8.946 8.946 8.668 0.278 RESID 44 (L): N 128.688 128.688 128.025 0.663 RESID 44 (L): HA 4.807 4.807 4.284 0.523 RESID 44 (L): CA 54.638 54.638 54.607 0.031 RESID 44 (L): CB 40.502 40.502 39.136 1.366 RESID 44 (L): H 8.904 8.904 7.960 0.944 RESID 45 (F): N 115.417 115.417 121.815 -6.398 RESID 45 (F): HA 5.997 5.997 5.093 0.904 RESID 45 (F): CA 55.167 55.167 54.818 0.349 RESID 45 (F): CB 43.712 43.712 42.151 1.561 RESID 45 (F): H 7.680 7.680 8.048 -0.368 RESID 46 (E): N 119.543 119.543 120.811 -1.268 RESID 46 (E): HA 5.140 5.140 4.537 0.603 RESID 46 (E): CA 54.955 54.955 55.038 -0.083 RESID 46 (E): CB 33.072 33.072 31.493 1.579 RESID 46 (E): H 9.210 9.210 8.849 0.361 RESID 47 (L): N 127.871 127.871 128.479 -0.608 RESID 47 (L): HA 5.695 5.695 4.814 0.881 RESID 47 (L): CA 53.073 53.073 54.510 -1.437 RESID 47 (L): CB 47.358 47.358 42.102 5.256 RESID 47 (L): H 9.138 9.138 8.686 0.452 RESID 48 (T): N 121.524 121.524 123.049 -1.525 RESID 48 (T): HA 5.631 5.631 4.541 1.090 RESID 48 (T): CA 61.022 61.022 61.925 -0.903 RESID 48 (T): CB 71.321 71.321 70.163 1.158 RESID 48 (T): H 9.346 9.346 8.942 0.404 RESID 49 (N): N 121.340 121.340 126.627 -5.287 RESID 49 (N): HA 4.899 4.899 4.710 0.189 RESID 49 (N): CA 51.532 51.532 52.598 -1.066 RESID 49 (N): CB 39.518 39.518 37.780 1.738 RESID 49 (N): H 7.464 7.464 9.171 -1.707 RESID 50 (T): N 117.728 117.728 117.712 0.016 RESID 50 (T): HA 4.829 4.829 4.107 0.722 RESID 50 (T): CA 60.820 60.820 64.514 -3.694 RESID 50 (T): CB 67.094 67.094 69.043 -1.949 RESID 50 (T): H 8.412 8.412 8.264 0.148 RESID 51 (T): N 111.759 111.759 113.350 -1.591 RESID 51 (T): HA 4.811 4.811 4.261 0.550 RESID 51 (T): CA 61.545 61.545 62.378 -0.833 RESID 51 (T): CB 71.102 71.102 69.873 1.229 RESID 51 (T): H 7.893 7.893 7.480 0.413 RESID 52 (E): N 113.104 113.104 116.567 -3.463 RESID 52 (E): HA 4.293 4.293 4.422 -0.129 RESID 52 (E): CA 55.785 55.785 55.676 0.109 RESID 52 (E): CB 30.000 30.000 29.792 0.208 RESID 52 (E): H 8.429 8.429 8.474 -0.045 RESID 53 (K): N 117.761 117.761 120.817 -3.056 RESID 53 (K): HA 4.734 4.734 4.604 0.130 RESID 53 (K): CA 54.257 54.257 55.487 -1.230 RESID 53 (K): CB 36.559 36.559 34.650 1.909 RESID 53 (K): H 8.082 8.082 7.589 0.493 RESID 54 (T): N 117.683 117.683 114.530 3.153 RESID 54 (T): HA 4.148 4.148 4.504 -0.356 RESID 54 (T): CA 64.263 64.263 61.289 2.974 RESID 54 (T): H 8.456 8.456 8.385 0.071 RESID 55 (Q): N 120.501 120.501 120.058 0.443 RESID 55 (Q): HA 4.706 4.706 4.115 0.591 RESID 55 (Q): CA 53.329 53.329 55.885 -2.556 RESID 55 (Q): CB 31.772 31.772 29.152 2.620 RESID 55 (Q): H 7.808 7.808 7.835 -0.027 RESID 56 (N): N 119.770 119.770 115.944 3.826 RESID 56 (N): HA 4.758 4.758 4.769 -0.011 RESID 56 (N): CA 54.054 54.054 55.111 -1.057 RESID 56 (N): CB 40.984 40.984 38.748 2.236 RESID 56 (N): H 8.867 8.867 8.477 0.390 RESID 57 (I): N 126.827 126.827 119.121 7.706 RESID 57 (I): HA 3.194 3.194 4.059 -0.865 RESID 57 (I): CA 67.562 67.562 64.597 2.965 RESID 57 (I): CB 37.098 37.098 38.608 -1.510 RESID 57 (I): H 8.527 8.527 7.988 0.539 RESID 58 (Q): N 118.287 118.287 119.437 -1.150 RESID 58 (Q): HA 3.723 3.723 4.154 -0.431 RESID 58 (Q): CA 60.514 60.514 57.929 2.585 RESID 58 (Q): CB 27.790 27.790 27.561 0.230 RESID 58 (Q): H 7.916 7.916 8.028 -0.112 RESID 59 (L): N 115.970 115.970 118.943 -2.973 RESID 59 (L): HA 3.948 3.948 4.027 -0.079 RESID 59 (L): CA 57.705 57.705 57.522 0.183 RESID 59 (L): CB 41.181 41.181 41.865 -0.684 RESID 59 (L): H 8.114 8.114 8.084 0.030 RESID 60 (M): N 118.876 118.876 116.458 2.418 RESID 60 (M): HA 3.433 3.433 4.176 -0.743 RESID 60 (M): CA 60.831 60.831 57.591 3.240 RESID 60 (M): CB 33.127 33.127 34.021 -0.894 RESID 60 (M): H 7.990 7.990 7.554 0.436 RESID 61 (I): N 115.402 115.402 121.839 -6.437 RESID 61 (I): HA 3.458 3.458 3.869 -0.411 RESID 61 (I): CA 63.751 63.751 64.114 -0.363 RESID 61 (I): CB 35.812 35.812 37.013 -1.201 RESID 61 (I): H 7.914 7.914 7.619 0.295 RESID 62 (Q): N 114.407 114.407 117.204 -2.797 RESID 62 (Q): HA 4.068 4.068 4.253 -0.185 RESID 62 (Q): CA 57.900 57.900 57.956 -0.056 RESID 62 (Q): CB 28.576 28.576 28.767 -0.191 RESID 62 (Q): H 7.890 7.890 8.396 -0.506 RESID 63 (S): N 112.761 112.761 113.130 -0.369 RESID 63 (S): HA 4.107 4.107 4.440 -0.333 RESID 63 (S): CA 61.235 61.235 59.456 1.780 RESID 63 (S): CB 63.320 63.320 63.949 -0.629 RESID 63 (S): H 7.570 7.570 7.633 -0.063 RESID 64 (F): N 117.901 117.901 118.768 -0.867 RESID 64 (F): HA 3.456 3.456 4.583 -1.127 RESID 64 (F): CA 63.826 63.826 59.032 4.794 RESID 64 (F): CB 40.647 40.647 39.396 1.251 RESID 64 (F): H 7.456 7.456 7.164 0.292 RESID 65 (M): N 117.747 117.747 118.622 -0.875 RESID 65 (M): HA 4.975 4.975 4.414 0.561 RESID 65 (M): CA 54.753 54.753 56.255 -1.502 RESID 65 (M): CB 37.189 37.189 34.343 2.846 RESID 65 (M): H 8.172 8.172 7.613 0.559 RESID 66 (E): N 124.224 124.224 121.337 2.887 RESID 66 (E): HA 4.351 4.351 4.575 -0.224 RESID 66 (E): CA 54.433 54.433 56.215 -1.782 RESID 66 (E): CB 33.294 33.294 32.213 1.081 RESID 66 (E): H 8.564 8.564 8.331 0.233 RESID 67 (V): N 126.029 126.029 123.993 2.036 RESID 67 (V): HA 4.434 4.434 4.179 0.255 RESID 67 (V): CA 60.792 60.792 61.084 -0.292 RESID 67 (V): CB 33.862 33.862 33.054 0.808 RESID 67 (V): H 7.974 7.974 8.237 -0.263 RESID 68 (S): N 118.914 118.914 118.496 0.418 RESID 68 (S): HA 5.135 5.135 4.771 0.364 RESID 68 (S): CA 57.455 57.455 58.028 -0.573 RESID 68 (S): CB 67.691 67.691 66.227 1.464 RESID 68 (S): H 8.899 8.899 8.120 0.779 RESID 69 (Q): N 113.036 113.036 118.310 -5.274 RESID 69 (Q): HA 4.610 4.610 3.995 0.615 RESID 69 (Q): CA 56.376 56.376 56.614 -0.238 RESID 69 (Q): CB 35.685 35.685 28.875 6.810 RESID 69 (Q): H 8.287 8.287 7.834 0.453 RESID 70 (T): N 115.321 115.321 119.431 -4.110 RESID 70 (T): HA 4.510 4.510 4.338 0.172 RESID 70 (T): CA 62.228 62.228 63.825 -1.597 RESID 70 (T): CB 69.190 69.190 69.403 -0.213 RESID 70 (T): H 8.393 8.393 8.563 -0.170 RESID 71 (V): N 124.536 124.536 122.248 2.288 RESID 71 (V): HA 3.983 3.983 4.404 -0.421 RESID 71 (V): CA 61.379 61.379 60.892 0.488 RESID 71 (V): CB 34.505 34.505 33.877 0.628 RESID 71 (V): H 8.716 8.716 8.092 0.624 RESID 72 (H): HA 4.253 4.253 4.241 0.012 RESID 72 (H): CA 55.959 55.959 57.182 -1.223 RESID 72 (H): CB 27.537 27.537 29.628 -2.091 RESID 73 (G): N 101.723 101.723 104.353 -2.630 RESID 73 (G): CA 45.529 45.529 44.878 0.651 RESID 73 (G): H 8.407 8.407 8.166 0.241 RESID 74 (K): N 119.652 119.652 119.944 -0.292 RESID 74 (K): HA 4.506 4.506 4.468 0.038 RESID 74 (K): CA 54.335 54.335 55.332 -0.997 RESID 74 (K): CB 35.167 35.167 36.507 -1.339 RESID 74 (K): H 7.594 7.594 7.706 -0.112 RESID 75 (A): N 126.103 126.103 126.185 -0.082 RESID 75 (A): HA 4.163 4.163 4.512 -0.349 RESID 75 (A): CA 52.616 52.616 52.732 -0.116 RESID 75 (A): CB 19.103 19.103 19.404 -0.301 RESID 75 (A): H 8.461 8.461 8.524 -0.063 RESID 76 (Q): N 122.907 122.907 117.867 5.040 RESID 76 (Q): HA 4.424 4.424 4.528 -0.104 RESID 76 (Q): CA 54.344 54.344 54.564 -0.220 RESID 76 (Q): CB 31.224 31.224 31.270 -0.046 RESID 76 (Q): H 8.755 8.755 8.084 0.671 RESID 77 (N): N 123.222 123.222 117.804 5.418 RESID 77 (N): HA 4.631 4.631 4.845 -0.214 RESID 77 (N): CA 53.665 53.665 51.568 2.097 RESID 77 (N): CB 37.800 37.800 37.859 -0.059 RESID 77 (N): H 8.604 8.604 8.374 0.230 RESID 78 (L): N 120.379 120.379 122.280 -1.901 RESID 78 (L): HA 4.462 4.462 4.162 0.300 RESID 78 (L): CA 54.399 54.399 56.428 -2.030 RESID 78 (L): CB 40.109 40.109 41.156 -1.047 RESID 78 (L): H 8.385 8.385 8.510 -0.125 RESID 79 (Q): N 119.736 119.736 121.942 -2.206 RESID 79 (Q): HA 4.351 4.351 4.533 -0.182 RESID 79 (Q): CA 54.189 54.189 53.573 0.616 RESID 79 (Q): CB 30.978 30.978 31.030 -0.052 RESID 79 (Q): H 9.012 9.012 7.974 1.038 RESID 80 (Y): N 121.366 121.366 121.504 -0.138 RESID 80 (Y): HA 4.407 4.407 4.474 -0.067 RESID 80 (Y): CA 57.706 57.706 59.400 -1.694 RESID 80 (Y): CB 39.071 39.071 38.429 0.642 RESID 80 (Y): H 8.108 8.108 8.569 -0.461 RESID 81 (A): N 130.881 130.881 131.954 -1.073 RESID 81 (A): HA 4.293 4.293 4.300 -0.007 RESID 81 (A): CA 50.563 50.563 51.221 -0.658 RESID 81 (A): CB 20.178 20.178 18.438 1.740 RESID 81 (A): H 7.087 7.087 7.917 -0.830 RESID 82 (V): N 121.155 121.155 122.730 -1.575 RESID 82 (V): HA 3.621 3.621 3.877 -0.256 RESID 82 (V): CA 63.290 63.290 63.756 -0.466 RESID 82 (V): CB 31.566 31.566 32.529 -0.963 RESID 82 (V): H 8.741 8.741 8.053 0.688 RESID 83 (L): N 126.312 126.312 121.219 5.093 RESID 83 (L): HA 4.675 4.675 4.809 -0.134 RESID 83 (L): CA 53.754 53.754 55.193 -1.439 RESID 83 (L): CB 45.358 45.358 41.466 3.892 RESID 83 (L): H 8.186 8.186 8.657 -0.471 RESID 84 (T): N 111.971 111.971 109.189 2.782 RESID 84 (T): HA 4.271 4.271 4.030 0.241 RESID 84 (T): CA 61.429 61.429 64.271 -2.842 RESID 84 (T): CB 69.548 69.548 68.058 1.490 RESID 84 (T): H 8.562 8.562 8.434 0.128 RESID 85 (D): N 120.660 120.660 123.092 -2.432 RESID 85 (D): HA 4.423 4.423 4.894 -0.471 RESID 85 (D): CA 53.912 53.912 54.750 -0.838 RESID 85 (D): CB 41.526 41.526 44.051 -2.525 RESID 85 (D): H 8.230 8.230 8.326 -0.096 RESID 86 (S): N 111.879 111.879 117.269 -5.390 RESID 86 (S): HA 4.760 4.760 4.991 -0.231 RESID 86 (S): CA 55.841 55.841 55.766 0.075 RESID 86 (S): CB 65.439 65.439 66.352 -0.913 RESID 86 (S): H 8.491 8.491 8.558 -0.067 RESID 87 (P): HA 4.264 4.264 4.483 -0.219 RESID 87 (P): CA 63.136 63.136 64.068 -0.932 RESID 87 (P): CB 31.420 31.420 32.111 -0.691 RESID 88 (F): N 114.380 114.380 118.558 -4.178 RESID 88 (F): HA 4.850 4.850 4.557 0.293 RESID 88 (F): CA 55.237 55.237 56.074 -0.837 RESID 88 (F): CB 38.836 38.836 37.242 1.594 RESID 88 (F): H 7.530 7.530 8.395 -0.865 RESID 89 (Q): N 120.034 120.034 120.622 -0.588 RESID 89 (Q): HA 3.508 3.508 4.262 -0.754 RESID 89 (Q): CA 59.421 59.421 57.435 1.986 RESID 89 (Q): CB 29.214 29.214 28.596 0.618 RESID 89 (Q): H 7.159 7.159 8.018 -0.859 RESID 90 (D): N 113.912 113.912 120.026 -6.114 RESID 90 (D): HA 4.191 4.191 4.331 -0.140 RESID 90 (D): CA 56.751 56.751 58.175 -1.424 RESID 90 (D): CB 39.127 39.127 40.686 -1.559 RESID 90 (D): H 8.613 8.613 8.167 0.446 RESID 91 (K): N 117.511 117.511 115.663 1.848 RESID 91 (K): HA 4.037 4.037 4.187 -0.150 RESID 91 (K): CA 58.560 58.560 58.333 0.227 RESID 91 (K): CB 34.402 34.402 31.934 2.468 RESID 91 (K): H 7.255 7.255 8.026 -0.771 RESID 92 (L): N 120.101 120.101 122.644 -2.543 RESID 92 (L): HA 4.192 4.192 4.171 0.021 RESID 92 (L): CA 57.164 57.164 57.289 -0.125 RESID 92 (L): CB 42.008 42.008 41.517 0.492 RESID 92 (L): H 8.073 8.073 7.605 0.468 RESID 93 (D): N 119.083 119.083 117.956 1.127 RESID 93 (D): HA 4.303 4.303 4.571 -0.268 RESID 93 (D): CA 56.796 56.796 55.484 1.312 RESID 93 (D): CB 40.124 40.124 40.321 -0.197 RESID 93 (D): H 8.623 8.623 7.751 0.872 RESID 94 (R): N 114.229 114.229 118.345 -4.116 RESID 94 (R): HA 4.255 4.255 4.375 -0.120 RESID 94 (R): CA 56.670 56.670 54.905 1.765 RESID 94 (R): CB 29.763 29.763 28.942 0.821 RESID 94 (R): H 7.090 7.090 7.817 -0.727 RESID 95 (L): N 114.999 114.999 116.245 -1.246 RESID 95 (L): HA 3.867 3.867 4.910 -1.043 RESID 95 (L): CA 57.695 57.695 54.935 2.760 RESID 95 (L): CB 41.667 41.667 42.852 -1.185 RESID 95 (L): H 7.586 7.586 7.474 0.112 RESID 96 (A): N 114.369 114.369 120.518 -6.149 RESID 96 (A): HA 4.337 4.337 4.515 -0.178 RESID 96 (A): CA 51.941 51.941 51.719 0.222 RESID 96 (A): CB 19.587 19.587 20.128 -0.541 RESID 96 (A): H 6.963 6.963 7.409 -0.446 RESID 97 (D): N 118.557 118.557 119.931 -1.374 RESID 97 (D): HA 4.720 4.720 4.761 -0.041 RESID 97 (D): CA 53.723 53.723 53.239 0.484 RESID 97 (D): CB 42.898 42.898 42.473 0.425 RESID 97 (D): H 7.640 7.640 7.840 -0.200 RESID 98 (E): N 115.138 115.138 116.602 -1.464 RESID 98 (E): HA 4.932 4.932 4.890 0.042 RESID 98 (E): CA 54.499 54.499 56.079 -1.580 RESID 98 (E): CB 31.990 31.990 31.508 0.482 RESID 98 (E): H 8.202 8.202 8.274 -0.072 RESID 99 (I): N 117.154 117.154 115.309 1.845 RESID 99 (I): HA 4.581 4.581 4.498 0.083 RESID 99 (I): CA 58.233 58.233 58.176 0.057 RESID 99 (I): CB 41.741 41.741 39.473 2.268 RESID 99 (I): H 9.169 9.169 7.931 1.238 RESID 100 (N): N 128.798 128.798 119.565 9.233 RESID 100 (N): HA 4.769 4.769 5.141 -0.372 RESID 100 (N): CA 52.778 52.778 51.271 1.507 RESID 100 (N): CB 37.750 37.750 39.801 -2.051 RESID 100 (N): H 9.529 9.529 8.821 0.708 RESID 101 (P): HA 3.880 3.880 4.903 -1.023 RESID 101 (P): CA 64.788 64.788 63.427 1.361 RESID 101 (P): CB 31.572 31.572 30.677 0.895 RESID 102 (G): N 113.286 113.286 113.440 -0.154 RESID 102 (G): CA 45.541 45.541 44.928 0.613 RESID 102 (G): H 9.296 9.296 8.358 0.938 RESID 103 (E): N 121.918 121.918 119.579 2.339 RESID 103 (E): HA 4.334 4.334 4.751 -0.417 RESID 103 (E): CA 56.048 56.048 54.894 1.154 RESID 103 (E): CB 32.046 32.046 32.930 -0.884 RESID 103 (E): H 7.990 7.990 7.778 0.212 RESID 104 (T): N 117.994 117.994 115.575 2.419 RESID 104 (T): HA 5.633 5.633 4.592 1.041 RESID 104 (T): CA 61.439 61.439 61.752 -0.313 RESID 104 (T): CB 70.799 70.799 68.625 2.174 RESID 104 (T): H 8.274 8.274 8.353 -0.079 RESID 105 (I): N 121.147 121.147 123.662 -2.515 RESID 105 (I): HA 4.661 4.661 4.649 0.012 RESID 105 (I): CA 57.957 57.957 59.019 -1.062 RESID 105 (I): CB 43.159 43.159 41.136 2.023 RESID 105 (I): H 9.287 9.287 8.246 1.041 RESID 106 (Q): N 120.172 120.172 116.967 3.205 RESID 106 (Q): HA 5.051 5.051 4.464 0.587 RESID 106 (Q): CA 54.356 54.356 54.514 -0.158 RESID 106 (Q): CB 29.428 29.428 31.614 -2.186 RESID 106 (Q): H 8.187 8.187 8.109 0.078 RESID 107 (G): N 107.295 107.295 105.018 2.277 RESID 107 (G): CA 43.450 43.450 45.469 -2.019 RESID 107 (G): H 7.603 7.603 7.648 -0.045 RESID 108 (A): N 118.777 118.777 120.659 -1.882 RESID 108 (A): HA 5.381 5.381 5.194 0.187 RESID 108 (A): CA 50.255 50.255 49.592 0.663 RESID 108 (A): CB 23.229 23.229 22.006 1.223 RESID 108 (A): H 7.070 7.070 8.068 -0.998 RESID 109 (Y): N 119.503 119.503 118.434 1.069 RESID 109 (Y): HA 4.974 4.974 4.721 0.253 RESID 109 (Y): CA 53.835 53.835 55.671 -1.836 RESID 109 (Y): CB 43.864 43.864 39.674 4.190 RESID 109 (Y): H 8.826 8.826 8.485 0.341 RESID 110 (P): HA 4.698 4.698 4.727 -0.029 RESID 110 (P): CA 59.900 59.900 62.599 -2.699 RESID 110 (P): CB 32.590 32.590 31.881 0.709 RESID 111 (Y): N 121.125 121.125 124.206 -3.081 RESID 111 (Y): HA 4.635 4.635 4.923 -0.288 RESID 111 (Y): CA 56.766 56.766 56.605 0.161 RESID 111 (Y): CB 41.651 41.651 41.120 0.531 RESID 111 (Y): H 8.549 8.549 7.860 0.689 RESID 112 (E): N 120.209 120.209 122.502 -2.293 RESID 112 (E): HA 4.053 4.053 4.217 -0.164 RESID 112 (E): CA 55.527 55.527 57.343 -1.816 RESID 112 (E): CB 30.690 30.690 29.521 1.169 RESID 112 (E): H 8.684 8.684 8.761 -0.077 RESID 113 (F): N 120.239 120.239 124.935 -4.696 RESID 113 (F): HA 4.184 4.184 4.708 -0.524 RESID 113 (F): CA 61.112 61.112 58.027 3.085 RESID 113 (F): CB 39.856 39.856 39.297 0.559 RESID 113 (F): H 7.304 7.304 8.160 -0.856 RESID 114 (I): N 118.751 118.751 118.855 -0.104 RESID 114 (I): HA 4.056 4.056 3.703 0.353 RESID 114 (I): CA 64.556 64.556 64.081 0.475 RESID 114 (I): CB 37.905 37.905 37.889 0.015 RESID 114 (I): H 8.087 8.087 8.025 0.062 RESID 115 (N): N 114.845 114.845 117.783 -2.938 RESID 115 (N): HA 4.717 4.717 4.724 -0.007 RESID 115 (N): CA 52.000 52.000 52.951 -0.951 RESID 115 (N): CB 40.457 40.457 37.337 3.120 RESID 115 (N): H 8.469 8.469 8.357 0.112 RESID 116 (E): N 125.239 125.239 119.817 5.422 RESID 116 (E): HA 2.482 2.482 3.599 -1.117 RESID 116 (E): CA 57.294 57.294 58.795 -1.501 RESID 116 (E): CB 29.030 29.030 29.252 -0.222 RESID 116 (E): H 9.265 9.265 7.800 1.465 RESID 117 (N): N 115.333 115.333 115.721 -0.388 RESID 117 (N): HA 4.607 4.607 4.520 0.087 RESID 117 (N): CA 53.084 53.084 54.097 -1.013 RESID 117 (N): CB 39.189 39.189 38.604 0.585 RESID 117 (N): H 8.177 8.177 8.542 -0.365 RESID 118 (K): N 118.115 118.115 120.077 -1.962 RESID 118 (K): HA 4.720 4.720 4.724 -0.004 RESID 118 (K): CA 52.858 52.858 52.318 0.540 RESID 118 (K): CB 34.130 34.130 32.717 1.413 RESID 118 (K): H 7.131 7.131 7.666 -0.535 RESID 119 (P): HA 4.374 4.374 4.261 0.113 RESID 119 (P): CA 62.414 62.414 62.027 0.387 RESID 119 (P): CB 33.189 33.189 32.329 0.860 RESID 120 (V): N 121.881 121.881 119.759 2.122 RESID 120 (V): HA 4.128 4.128 3.758 0.370 RESID 120 (V): CA 61.730 61.730 61.495 0.235 RESID 120 (V): CB 33.590 33.590 29.672 3.918 RESID 120 (V): H 8.969 8.969 8.159 0.810 RESID 121 (H): N 124.718 124.718 129.091 -4.373 RESID 121 (H): HA 4.813 4.813 4.200 0.613 RESID 121 (H): CA 55.260 55.260 55.791 -0.531 RESID 121 (H): CB 30.080 30.080 28.904 1.176 RESID 121 (H): H 8.936 8.936 8.045 0.891 RESID 122 (F): N 124.491 124.491 126.494 -2.003 RESID 122 (F): HA 4.387 4.387 4.378 0.009 RESID 122 (F): CA 56.676 56.676 57.702 -1.026 RESID 122 (F): CB 41.204 41.204 40.558 0.646 RESID 122 (F): H 8.926 8.926 7.881 1.045 RESID 123 (K): N 120.406 120.406 122.839 -2.433 RESID 123 (K): HA 4.491 4.491 4.532 -0.041 RESID 123 (K): CA 54.386 54.386 55.475 -1.089 RESID 123 (K): CB 35.798 35.798 34.759 1.039 RESID 123 (K): H 8.355 8.355 7.861 0.494 RESID 124 (F): N 120.066 120.066 123.189 -3.123 RESID 124 (F): HA 5.526 5.526 4.871 0.655 RESID 124 (F): CA 56.522 56.522 56.495 0.027 RESID 124 (F): CB 41.736 41.736 42.386 -0.650 RESID 124 (F): H 8.202 8.202 8.931 -0.729 RESID 125 (R): N 120.944 120.944 119.101 1.843 RESID 125 (R): HA 4.653 4.653 4.840 -0.187 RESID 125 (R): CA 55.400 55.400 56.207 -0.807 RESID 125 (R): CB 33.254 33.254 32.091 1.163 RESID 125 (R): H 8.873 8.873 8.649 0.224 RESID 126 (D): N 110.695 110.695 121.165 -10.470 RESID 126 (D): HA 4.677 4.677 4.649 0.028 RESID 126 (D): H 8.204 8.204 8.969 -0.765 RESID 127 (R): HA 4.349 4.349 4.627 -0.278 RESID 127 (R): CA 54.368 54.368 54.943 -0.575 RESID 127 (R): CB 31.812 31.812 32.944 -1.132 RESID 130 (S): N 111.054 111.054 118.498 -7.444 RESID 130 (S): HA 4.112 4.112 4.507 -0.395 RESID 130 (S): CA 58.364 58.364 58.635 -0.271 RESID 130 (S): CB 63.493 63.493 64.531 -1.038 RESID 130 (S): H 7.687 7.687 8.908 -1.221 RESID 131 (L): HA 4.352 4.352 3.892 0.460 RESID 131 (L): CA 54.468 54.468 57.319 -2.851 RESID 131 (L): CB 41.982 41.982 40.206 1.776 RESID 132 (D): N 119.611 119.611 120.813 -1.202 RESID 132 (D): HA 4.545 4.545 4.710 -0.165 RESID 132 (D): CA 54.078 54.078 55.658 -1.581 RESID 132 (D): CB 42.334 42.334 42.180 0.154 RESID 132 (D): H 8.098 8.098 8.403 -0.305 RESID 133 (E): HA 4.373 4.373 4.681 -0.308 RESID 133 (E): CA 54.400 54.400 54.214 0.186 RESID 133 (E): CB 29.351 29.351 30.449 -1.098 RESID 134 (P): HA 4.324 4.324 4.654 -0.330 RESID 134 (P): CA 63.209 63.209 62.676 0.533 RESID 134 (P): CB 32.108 32.108 32.751 -0.643 RESID 135 (I): N 118.841 118.841 123.262 -4.421 RESID 135 (I): HA 3.940 3.940 3.824 0.116 RESID 135 (I): CA 61.885 61.885 62.898 -1.014 RESID 135 (I): CB 39.231 39.231 38.398 0.833 RESID 135 (I): H 8.616 8.616 8.551 0.065 RESID 136 (A): N 116.964 116.964 119.492 -2.528 RESID 136 (A): HA 4.489 4.489 4.833 -0.344 RESID 136 (A): CA 51.399 51.399 51.636 -0.237 RESID 136 (A): CB 23.733 23.733 21.293 2.440 RESID 136 (A): H 7.498 7.498 7.667 -0.169 RESID 137 (S): N 111.352 111.352 117.642 -6.290 RESID 137 (S): HA 5.311 5.311 4.767 0.544 RESID 137 (S): CA 57.052 57.052 58.071 -1.018 RESID 137 (S): CB 66.300 66.300 64.590 1.710 RESID 137 (S): H 8.301 8.301 8.501 -0.200 RESID 138 (E): N 120.270 120.270 118.924 1.346 RESID 138 (E): HA 4.471 4.471 4.034 0.437 RESID 138 (E): CA 56.529 56.529 57.176 -0.647 RESID 138 (E): CB 34.325 34.325 30.265 4.060 RESID 138 (E): H 9.008 9.008 8.522 0.486 RESID 139 (E): N 124.822 124.822 122.250 2.572 RESID 139 (E): HA 5.147 5.147 4.512 0.635 RESID 139 (E): CA 54.777 54.777 56.569 -1.792 RESID 139 (E): CB 30.980 30.980 30.147 0.833 RESID 139 (E): H 8.647 8.647 8.362 0.285 RESID 140 (I): N 124.822 124.822 126.221 -1.399 RESID 140 (I): HA 4.233 4.233 4.279 -0.046 RESID 140 (I): CA 61.156 61.156 60.484 0.672 RESID 140 (I): CB 41.994 41.994 39.839 2.155 RESID 140 (I): H 9.209 9.209 8.324 0.885 RESID 141 (T): N 124.142 124.142 121.049 3.093 RESID 141 (T): HA 4.241 4.241 4.120 0.121 RESID 141 (T): CA 62.843 62.843 63.024 -0.181 RESID 141 (T): CB 68.621 68.621 69.099 -0.478 RESID 141 (T): H 8.659 8.659 8.071 0.588 RESID 142 (I): N 129.932 129.932 127.508 2.424 RESID 142 (I): HA 3.894 3.894 4.278 -0.384 RESID 142 (I): CA 61.555 61.555 60.964 0.591 RESID 142 (I): CB 37.917 37.917 38.907 -0.990 RESID 142 (I): H 8.761 8.761 8.128 0.633 N HA C CA CB H RESID 3 (E): -1.445 -0.622 ----- 1.164 0.162 0.157 RESID 4 (V): -0.837 -0.083 ----- -0.352 0.633 -0.208 RESID 5 (L): 1.215 -0.283 ----- 0.266 -0.202 -0.049 RESID 6 (A): 0.360 0.358 ----- -0.275 1.686 -0.654 RESID 7 (T): 1.089 0.387 ----- -1.202 2.084 -0.259 RESID 8 (S): 3.917 0.372 ----- -1.987 1.062 0.064 RESID 9 (I): 1.698 -0.159 ----- 0.199 0.369 0.012 RESID 10 (G): 3.927 ----- ----- 1.232 ----- 0.458 RESID 11 (T): -0.185 0.130 ----- -1.226 1.418 0.807 RESID 12 (Y): -2.924 -0.088 ----- 1.284 3.811 -0.138 RESID 13 (E): 3.891 -0.509 ----- -0.723 -0.187 -0.260 RESID 14 (N): 6.051 -0.308 ----- 0.111 -0.117 0.210 RESID 15 (R): -4.037 -0.292 ----- -0.327 -1.096 -0.071 RESID 16 (T): -1.010 0.229 ----- 0.062 -1.559 -0.900 RESID 17 (L): 6.211 -0.311 ----- -0.322 1.195 1.587 RESID 18 (L): 4.098 0.136 ----- 0.801 -0.638 -0.032 RESID 19 (V): -0.562 0.014 ----- -1.094 -0.467 0.569 RESID 20 (P): ----- -0.346 ----- 1.253 -0.509 ----- RESID 21 (D): ----- -0.482 ----- -0.584 0.214 ----- RESID 22 (G): 2.220 ----- ----- 2.494 ----- -0.151 RESID 23 (R): -5.056 0.748 ----- -2.131 2.929 -0.114 RESID 24 (L): 3.197 0.408 ----- -1.137 1.416 1.363 RESID 25 (A): 7.106 0.764 ----- -1.762 1.038 0.919 RESID 26 (L): -1.591 0.338 ----- -1.256 -0.816 0.587 RESID 27 (T): -1.071 -0.171 ----- -0.430 -0.984 0.537 RESID 28 (A): -3.554 -0.076 ----- 0.374 2.725 0.163 RESID 29 (L): -6.101 1.227 ----- -1.508 1.563 -0.021 RESID 30 (H): -3.810 0.282 ----- -0.558 1.610 0.364 RESID 31 (K): 2.195 0.433 ----- 1.318 0.705 0.743 RESID 32 (G): 0.945 ----- ----- 2.650 ----- 0.438 RESID 33 (K): 0.509 0.541 ----- -0.295 2.631 -0.424 RESID 34 (D): 0.814 -0.031 ----- 0.032 -1.585 1.049 RESID 35 (Y): -0.619 0.152 ----- -0.217 -0.128 1.368 RESID 36 (Q): 0.670 -0.208 ----- -1.253 1.074 -0.066 RESID 37 (G): -0.837 ----- ----- -0.389 ----- -0.044 RESID 38 (K): 4.006 0.035 ----- -2.531 1.149 0.808 RESID 39 (P): ----- 0.188 ----- 0.104 2.597 ----- RESID 40 (M): -2.467 0.341 ----- -1.555 -6.620 0.724 RESID 41 (F): -7.405 0.943 ----- 0.004 0.876 1.034 RESID 42 (Y): -9.116 0.289 ----- -0.215 1.254 1.312 RESID 43 (V): -5.200 0.541 ----- 0.034 1.850 0.278 RESID 44 (L): 0.663 0.523 ----- 0.031 1.366 0.944 RESID 45 (F): -6.398 0.904 ----- 0.349 1.561 -0.368 RESID 46 (E): -1.268 0.603 ----- -0.083 1.579 0.361 RESID 47 (L): -0.608 0.881 ----- -1.437 5.256 0.452 RESID 48 (T): -1.525 1.090 ----- -0.903 1.158 0.404 RESID 49 (N): -5.287 0.189 ----- -1.066 1.738 -1.707 RESID 50 (T): 0.016 0.722 ----- -3.694 -1.949 0.148 RESID 51 (T): -1.591 0.550 ----- -0.833 1.229 0.413 RESID 52 (E): -3.463 -0.129 ----- 0.109 0.208 -0.045 RESID 53 (K): -3.056 0.130 ----- -1.230 1.909 0.493 RESID 54 (T): 3.153 -0.356 ----- 2.974 ----- 0.071 RESID 55 (Q): 0.443 0.591 ----- -2.556 2.620 -0.027 RESID 56 (N): 3.826 -0.011 ----- -1.057 2.236 0.390 RESID 57 (I): 7.706 -0.865 ----- 2.965 -1.510 0.539 RESID 58 (Q): -1.150 -0.431 ----- 2.585 0.230 -0.112 RESID 59 (L): -2.973 -0.079 ----- 0.183 -0.684 0.030 RESID 60 (M): 2.418 -0.743 ----- 3.240 -0.894 0.436 RESID 61 (I): -6.437 -0.411 ----- -0.363 -1.201 0.295 RESID 62 (Q): -2.797 -0.185 ----- -0.056 -0.191 -0.506 RESID 63 (S): -0.369 -0.333 ----- 1.780 -0.629 -0.063 RESID 64 (F): -0.867 -1.127 ----- 4.794 1.251 0.292 RESID 65 (M): -0.875 0.561 ----- -1.502 2.846 0.559 RESID 66 (E): 2.887 -0.224 ----- -1.782 1.081 0.233 RESID 67 (V): 2.036 0.255 ----- -0.292 0.808 -0.263 RESID 68 (S): 0.418 0.364 ----- -0.573 1.464 0.779 RESID 69 (Q): -5.274 0.615 ----- -0.238 6.810 0.453 RESID 70 (T): -4.110 0.172 ----- -1.597 -0.213 -0.170 RESID 71 (V): 2.288 -0.421 ----- 0.488 0.628 0.624 RESID 72 (H): ----- 0.012 ----- -1.223 -2.091 ----- RESID 73 (G): -2.630 ----- ----- 0.651 ----- 0.241 RESID 74 (K): -0.292 0.038 ----- -0.997 -1.339 -0.112 RESID 75 (A): -0.082 -0.349 ----- -0.116 -0.301 -0.063 RESID 76 (Q): 5.040 -0.104 ----- -0.220 -0.046 0.671 RESID 77 (N): 5.418 -0.214 ----- 2.097 -0.059 0.230 RESID 78 (L): -1.901 0.300 ----- -2.030 -1.047 -0.125 RESID 79 (Q): -2.206 -0.182 ----- 0.616 -0.052 1.038 RESID 80 (Y): -0.138 -0.067 ----- -1.694 0.642 -0.461 RESID 81 (A): -1.073 -0.007 ----- -0.658 1.740 -0.830 RESID 82 (V): -1.575 -0.256 ----- -0.466 -0.963 0.688 RESID 83 (L): 5.093 -0.134 ----- -1.439 3.892 -0.471 RESID 84 (T): 2.782 0.241 ----- -2.842 1.490 0.128 RESID 85 (D): -2.432 -0.471 ----- -0.838 -2.525 -0.096 RESID 86 (S): -5.390 -0.231 ----- 0.075 -0.913 -0.067 RESID 87 (P): ----- -0.219 ----- -0.932 -0.691 ----- RESID 88 (F): -4.178 0.293 ----- -0.837 1.594 -0.865 RESID 89 (Q): -0.588 -0.754 ----- 1.986 0.618 -0.859 RESID 90 (D): -6.114 -0.140 ----- -1.424 -1.559 0.446 RESID 91 (K): 1.848 -0.150 ----- 0.227 2.468 -0.771 RESID 92 (L): -2.543 0.021 ----- -0.125 0.492 0.468 RESID 93 (D): 1.127 -0.268 ----- 1.312 -0.197 0.872 RESID 94 (R): -4.116 -0.120 ----- 1.765 0.821 -0.727 RESID 95 (L): -1.246 -1.043 ----- 2.760 -1.185 0.112 RESID 96 (A): -6.149 -0.178 ----- 0.222 -0.541 -0.446 RESID 97 (D): -1.374 -0.041 ----- 0.484 0.425 -0.200 RESID 98 (E): -1.464 0.042 ----- -1.580 0.482 -0.072 RESID 99 (I): 1.845 0.083 ----- 0.057 2.268 1.238 RESID 100 (N): 9.233 -0.372 ----- 1.507 -2.051 0.708 RESID 101 (P): ----- -1.023 ----- 1.361 0.895 ----- RESID 102 (G): -0.154 ----- ----- 0.613 ----- 0.938 RESID 103 (E): 2.339 -0.417 ----- 1.154 -0.884 0.212 RESID 104 (T): 2.419 1.041 ----- -0.313 2.174 -0.079 RESID 105 (I): -2.515 0.012 ----- -1.062 2.023 1.041 RESID 106 (Q): 3.205 0.587 ----- -0.158 -2.186 0.078 RESID 107 (G): 2.277 ----- ----- -2.019 ----- -0.045 RESID 108 (A): -1.882 0.187 ----- 0.663 1.223 -0.998 RESID 109 (Y): 1.069 0.253 ----- -1.836 4.190 0.341 RESID 110 (P): ----- -0.029 ----- -2.699 0.709 ----- RESID 111 (Y): -3.081 -0.288 ----- 0.161 0.531 0.689 RESID 112 (E): -2.293 -0.164 ----- -1.816 1.169 -0.077 RESID 113 (F): -4.696 -0.524 ----- 3.085 0.559 -0.856 RESID 114 (I): -0.104 0.353 ----- 0.475 0.015 0.062 RESID 115 (N): -2.938 -0.007 ----- -0.951 3.120 0.112 RESID 116 (E): 5.422 -1.117 ----- -1.501 -0.222 1.465 RESID 117 (N): -0.388 0.087 ----- -1.013 0.585 -0.365 RESID 118 (K): -1.962 -0.004 ----- 0.540 1.413 -0.535 RESID 119 (P): ----- 0.113 ----- 0.387 0.860 ----- RESID 120 (V): 2.122 0.370 ----- 0.235 3.918 0.810 RESID 121 (H): -4.373 0.613 ----- -0.531 1.176 0.891 RESID 122 (F): -2.003 0.009 ----- -1.026 0.646 1.045 RESID 123 (K): -2.433 -0.041 ----- -1.089 1.039 0.494 RESID 124 (F): -3.123 0.655 ----- 0.027 -0.650 -0.729 RESID 125 (R): 1.843 -0.187 ----- -0.807 1.163 0.224 RESID 126 (D): -10.470 0.028 ----- ----- ----- -0.765 RESID 127 (R): ----- -0.278 ----- -0.575 -1.132 ----- RESID 130 (S): -7.444 -0.395 ----- -0.271 -1.038 -1.221 RESID 131 (L): ----- 0.460 ----- -2.851 1.776 ----- RESID 132 (D): -1.202 -0.165 ----- -1.581 0.154 -0.305 RESID 133 (E): ----- -0.308 ----- 0.186 -1.098 ----- RESID 134 (P): ----- -0.330 ----- 0.533 -0.643 ----- RESID 135 (I): -4.421 0.116 ----- -1.014 0.833 0.065 RESID 136 (A): -2.528 -0.344 ----- -0.237 2.440 -0.169 RESID 137 (S): -6.290 0.544 ----- -1.018 1.710 -0.200 RESID 138 (E): 1.346 0.437 ----- -0.647 4.060 0.486 RESID 139 (E): 2.572 0.635 ----- -1.792 0.833 0.285 RESID 140 (I): -1.399 -0.046 ----- 0.672 2.155 0.885 RESID 141 (T): 3.093 0.121 ----- -0.181 -0.478 0.588 RESID 142 (I): 2.424 -0.384 ----- 0.591 -0.990 0.633 DATA CS_STAT_INFO N RMS: 3.583 ppm Count: 126 Average Difference: 0.592 +/- 3.548 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 132 Average Difference: -0.029 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 138 Average Difference: 0.213 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.801 ppm Count: 130 Average Difference: -0.639 +/- 1.690 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 126 Average Difference: -0.179 +/- 0.594 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.774 -0.279 RESID 2 (D): CA 54.610 54.610 53.894 0.716 RESID 2 (D): CB 41.142 41.142 42.334 -1.192 RESID 3 (E): N 120.353 120.353 121.776 -1.423 RESID 3 (E): HA 4.120 4.120 4.742 -0.622 RESID 3 (E): CA 56.797 56.797 56.242 0.555 RESID 3 (E): CB 30.364 30.364 29.664 0.700 RESID 3 (E): H 8.438 8.438 8.440 -0.002 RESID 4 (V): N 120.733 120.733 122.974 -2.241 RESID 4 (V): HA 3.930 3.930 4.288 -0.358 RESID 4 (V): CA 62.266 62.266 61.244 1.022 RESID 4 (V): CB 32.737 32.737 33.220 -0.483 RESID 4 (V): H 8.157 8.157 8.277 -0.120 RESID 5 (L): N 125.359 125.359 121.131 4.228 RESID 5 (L): HA 4.253 4.253 4.548 -0.295 RESID 5 (L): CA 54.692 54.692 54.184 0.509 RESID 5 (L): CB 42.510 42.510 42.531 -0.021 RESID 5 (L): H 8.214 8.214 8.112 0.102 RESID 6 (A): N 124.193 124.193 122.196 1.997 RESID 6 (A): HA 4.239 4.239 4.106 0.133 RESID 6 (A): CA 52.477 52.477 53.017 -0.540 RESID 6 (A): CB 19.385 19.385 17.567 1.818 RESID 6 (A): H 8.256 8.256 8.536 -0.280 RESID 7 (T): N 111.422 111.422 117.222 -5.800 RESID 7 (T): HA 4.218 4.218 3.912 0.306 RESID 7 (T): CA 61.477 61.477 63.097 -1.620 RESID 7 (T): CB 69.698 69.698 67.737 1.960 RESID 7 (T): H 7.925 7.925 8.254 -0.329 RESID 8 (S): N 116.615 116.615 114.734 1.881 RESID 8 (S): HA 4.415 4.415 4.221 0.194 RESID 8 (S): CA 58.044 58.044 59.681 -1.637 RESID 8 (S): CB 63.794 63.794 62.973 0.821 RESID 8 (S): H 8.149 8.149 8.139 0.010 RESID 9 (I): N 120.442 120.442 119.882 0.560 RESID 9 (I): HA 4.077 4.077 4.359 -0.282 RESID 9 (I): CA 61.296 61.296 60.776 0.520 RESID 9 (I): CB 39.032 39.032 38.942 0.090 RESID 9 (I): H 8.089 8.089 8.097 -0.008 RESID 10 (G): N 108.657 108.657 106.450 2.207 RESID 10 (G): CA 45.422 45.422 45.731 -0.309 RESID 10 (G): H 8.076 8.076 8.073 0.003 RESID 11 (T): N 110.380 110.380 112.966 -2.586 RESID 11 (T): HA 4.481 4.481 4.829 -0.348 RESID 11 (T): CA 60.114 60.114 62.231 -2.117 RESID 11 (T): CB 72.694 72.694 71.410 1.284 RESID 11 (T): H 8.485 8.485 8.036 0.449 RESID 12 (Y): N 121.121 121.121 122.732 -1.611 RESID 12 (Y): HA 5.113 5.113 5.243 -0.130 RESID 12 (Y): CA 56.585 56.585 56.019 0.566 RESID 12 (Y): CB 41.380 41.380 41.105 0.275 RESID 12 (Y): H 8.371 8.371 8.579 -0.208 RESID 13 (E): N 123.546 123.546 123.847 -0.301 RESID 13 (E): HA 3.980 3.980 4.090 -0.110 RESID 13 (E): CA 54.655 54.655 55.839 -1.184 RESID 13 (E): CB 32.322 32.322 30.916 1.406 RESID 13 (E): H 7.606 7.606 8.321 -0.715 RESID 14 (N): N 122.345 122.345 116.395 5.950 RESID 14 (N): HA 4.042 4.042 4.443 -0.401 RESID 14 (N): CA 54.164 54.164 53.678 0.486 RESID 14 (N): CB 37.106 37.106 37.697 -0.591 RESID 14 (N): H 9.101 9.101 8.576 0.525 RESID 15 (R): N 109.965 109.965 117.055 -7.090 RESID 15 (R): HA 3.663 3.663 3.928 -0.265 RESID 15 (R): CA 56.613 56.613 57.214 -0.601 RESID 15 (R): CB 27.468 27.468 28.935 -1.467 RESID 15 (R): H 8.341 8.341 8.350 -0.009 RESID 16 (T): N 111.186 111.186 111.574 -0.388 RESID 16 (T): HA 4.854 4.854 4.526 0.328 RESID 16 (T): CA 61.606 61.606 61.546 0.060 RESID 16 (T): CB 70.614 70.614 72.097 -1.483 RESID 16 (T): H 6.798 6.798 7.314 -0.516 RESID 17 (L): N 130.576 130.576 125.216 5.360 RESID 17 (L): HA 4.786 4.786 4.990 -0.204 RESID 17 (L): CA 53.360 53.360 53.629 -0.269 RESID 17 (L): CB 45.303 45.303 43.766 1.538 RESID 17 (L): H 9.474 9.474 8.727 0.747 RESID 18 (L): N 128.353 128.353 126.671 1.682 RESID 18 (L): HA 4.814 4.814 4.682 0.132 RESID 18 (L): CA 54.527 54.527 54.031 0.496 RESID 18 (L): CB 44.038 44.038 44.139 -0.101 RESID 18 (L): H 8.818 8.818 8.240 0.578 RESID 19 (V): N 117.630 117.630 119.655 -2.025 RESID 19 (V): HA 4.723 4.723 4.644 0.079 RESID 19 (V): CA 58.097 58.097 58.642 -0.544 RESID 19 (V): CB 33.060 33.060 33.566 -0.506 RESID 19 (V): H 8.453 8.453 8.405 0.048 RESID 20 (P): HA 4.052 4.052 4.620 -0.568 RESID 20 (P): CA 66.244 66.244 64.144 2.099 RESID 20 (P): CB 31.738 31.738 30.647 1.091 RESID 21 (D): HA 4.315 4.315 4.776 -0.461 RESID 21 (D): CA 54.850 54.850 54.792 0.058 RESID 21 (D): CB 42.022 42.022 43.302 -1.280 RESID 22 (G): N 106.832 106.832 107.718 -0.886 RESID 22 (G): CA 47.252 47.252 45.963 1.289 RESID 22 (G): H 7.496 7.496 8.006 -0.510 RESID 23 (R): N 115.061 115.061 120.785 -5.724 RESID 23 (R): HA 5.346 5.346 4.540 0.806 RESID 23 (R): CA 52.996 52.996 55.548 -2.552 RESID 23 (R): CB 34.254 34.254 31.146 3.108 RESID 23 (R): H 7.883 7.883 8.131 -0.248 RESID 24 (L): N 127.899 127.899 124.404 3.495 RESID 24 (L): HA 5.380 5.380 4.656 0.724 RESID 24 (L): CA 53.067 53.067 54.191 -1.124 RESID 24 (L): CB 45.975 45.975 44.894 1.081 RESID 24 (L): H 9.178 9.178 7.787 1.391 RESID 25 (A): N 128.627 128.627 126.639 1.988 RESID 25 (A): HA 5.253 5.253 4.571 0.682 RESID 25 (A): CA 49.903 49.903 50.684 -0.782 RESID 25 (A): CB 21.479 21.479 20.521 0.958 RESID 25 (A): H 9.285 9.285 8.358 0.927 RESID 26 (L): N 122.462 122.462 125.309 -2.847 RESID 26 (L): HA 4.721 4.721 4.405 0.316 RESID 26 (L): CA 54.460 54.460 55.805 -1.345 RESID 26 (L): CB 40.440 40.440 41.851 -1.411 RESID 26 (L): H 8.780 8.780 8.576 0.204 RESID 27 (T): N 118.381 118.381 116.072 2.309 RESID 27 (T): HA 4.003 4.003 4.381 -0.378 RESID 27 (T): CA 63.523 63.523 62.346 1.177 RESID 27 (T): CB 68.499 68.499 70.633 -2.134 RESID 27 (T): H 8.890 8.890 8.336 0.554 RESID 28 (A): N 119.157 119.157 123.103 -3.946 RESID 28 (A): HA 4.245 4.245 4.320 -0.075 RESID 28 (A): CA 52.520 52.520 51.967 0.553 RESID 28 (A): CB 22.603 22.603 20.051 2.552 RESID 28 (A): H 7.552 7.552 7.404 0.148 RESID 29 (L): N 118.420 118.420 125.041 -6.621 RESID 29 (L): HA 5.486 5.486 4.157 1.329 RESID 29 (L): CA 53.939 53.939 55.367 -1.427 RESID 29 (L): CB 44.287 44.287 42.623 1.664 RESID 29 (L): H 8.008 8.008 8.244 -0.236 RESID 30 (H): N 117.771 117.771 122.769 -4.998 RESID 30 (H): HA 5.233 5.233 5.006 0.227 RESID 30 (H): CA 54.100 54.100 54.331 -0.231 RESID 30 (H): CB 34.595 34.595 32.985 1.610 RESID 30 (H): H 8.579 8.579 8.115 0.464 RESID 31 (K): N 125.291 125.291 121.228 4.063 RESID 31 (K): HA 4.822 4.822 4.455 0.367 RESID 31 (K): CA 57.744 57.744 55.194 2.550 RESID 31 (K): CB 34.158 34.158 33.721 0.437 RESID 31 (K): H 9.542 9.542 8.579 0.963 RESID 32 (G): N 110.657 110.657 108.042 2.615 RESID 32 (G): CA 46.179 46.179 44.725 1.454 RESID 32 (G): H 8.734 8.734 7.942 0.792 RESID 33 (K): N 119.230 119.230 118.596 0.634 RESID 33 (K): HA 5.120 5.120 4.663 0.457 RESID 33 (K): CA 54.426 54.426 54.914 -0.488 RESID 33 (K): CB 37.121 37.121 35.479 1.642 RESID 33 (K): H 7.886 7.886 8.358 -0.472 RESID 34 (D): N 121.332 121.332 118.388 2.944 RESID 34 (D): HA 4.546 4.546 4.674 -0.128 RESID 34 (D): CA 52.177 52.177 52.300 -0.123 RESID 34 (D): CB 40.827 40.827 42.274 -1.447 RESID 34 (D): H 9.153 9.153 8.058 1.095 RESID 35 (Y): N 115.225 115.225 116.394 -1.169 RESID 35 (Y): HA 4.448 4.448 4.252 0.196 RESID 35 (Y): CA 59.552 59.552 60.117 -0.565 RESID 35 (Y): CB 37.710 37.710 37.952 -0.242 RESID 35 (Y): H 8.833 8.833 7.728 1.105 RESID 36 (Q): N 119.307 119.307 119.059 0.248 RESID 36 (Q): HA 4.226 4.226 4.425 -0.199 RESID 36 (Q): CA 54.111 54.111 55.325 -1.214 RESID 36 (Q): CB 29.617 29.617 28.931 0.686 RESID 36 (Q): H 7.969 7.969 7.458 0.511 RESID 37 (G): N 107.990 107.990 108.738 -0.748 RESID 37 (G): CA 45.817 45.817 46.271 -0.454 RESID 37 (G): H 8.183 8.183 8.277 -0.094 RESID 38 (K): N 122.006 122.006 117.637 4.369 RESID 38 (K): HA 4.465 4.465 4.505 -0.040 RESID 38 (K): CA 54.404 54.404 56.895 -2.491 RESID 38 (K): CB 34.126 34.126 33.273 0.853 RESID 38 (K): H 8.644 8.644 7.907 0.737 RESID 39 (P): HA 4.705 4.705 4.412 0.293 RESID 39 (P): CA 63.889 63.889 63.434 0.455 RESID 39 (P): CB 32.917 32.917 30.494 2.423 RESID 40 (M): N 119.492 119.492 123.144 -3.652 RESID 40 (M): HA 4.768 4.768 4.599 0.169 RESID 40 (M): CA 53.101 53.101 55.348 -2.247 RESID 40 (M): CB 30.509 30.509 36.954 -6.445 RESID 40 (M): H 8.782 8.782 8.066 0.716 RESID 41 (F): N 111.715 111.715 122.705 -10.990 RESID 41 (F): HA 5.179 5.179 4.384 0.795 RESID 41 (F): CA 56.816 56.816 57.601 -0.785 RESID 41 (F): CB 41.614 41.614 42.037 -0.423 RESID 41 (F): H 8.972 8.972 8.061 0.911 RESID 42 (Y): N 116.245 116.245 122.004 -5.759 RESID 42 (Y): HA 4.863 4.863 4.299 0.564 RESID 42 (Y): CA 56.522 56.522 56.333 0.189 RESID 42 (Y): CB 41.597 41.597 41.548 0.049 RESID 42 (Y): H 9.607 9.607 8.106 1.501 RESID 43 (V): N 120.036 120.036 124.163 -4.127 RESID 43 (V): HA 4.697 4.697 4.000 0.697 RESID 43 (V): CA 61.821 61.821 61.808 0.013 RESID 43 (V): CB 33.676 33.676 31.754 1.922 RESID 43 (V): H 8.946 8.946 8.409 0.537 RESID 44 (L): N 128.688 128.688 128.372 0.316 RESID 44 (L): HA 4.807 4.807 4.237 0.570 RESID 44 (L): CA 54.638 54.638 54.602 0.036 RESID 44 (L): CB 40.502 40.502 39.616 0.886 RESID 44 (L): H 8.904 8.904 7.807 1.097 RESID 45 (F): N 115.417 115.417 120.999 -5.582 RESID 45 (F): HA 5.997 5.997 5.030 0.967 RESID 45 (F): CA 55.167 55.167 54.697 0.470 RESID 45 (F): CB 43.712 43.712 42.231 1.481 RESID 45 (F): H 7.680 7.680 7.626 0.054 RESID 46 (E): N 119.543 119.543 121.696 -2.153 RESID 46 (E): HA 5.140 5.140 4.634 0.506 RESID 46 (E): CA 54.955 54.955 54.536 0.419 RESID 46 (E): CB 33.072 33.072 31.129 1.943 RESID 46 (E): H 9.210 9.210 8.553 0.657 RESID 47 (L): N 127.871 127.871 126.568 1.303 RESID 47 (L): HA 5.695 5.695 4.527 1.168 RESID 47 (L): CA 53.073 53.073 54.613 -1.540 RESID 47 (L): CB 47.358 47.358 41.790 5.568 RESID 47 (L): H 9.138 9.138 8.394 0.744 RESID 48 (T): N 121.524 121.524 123.253 -1.729 RESID 48 (T): HA 5.631 5.631 4.488 1.143 RESID 48 (T): CA 61.022 61.022 61.789 -0.767 RESID 48 (T): CB 71.321 71.321 70.149 1.172 RESID 48 (T): H 9.346 9.346 7.999 1.347 RESID 49 (N): N 121.340 121.340 126.164 -4.824 RESID 49 (N): HA 4.899 4.899 4.706 0.193 RESID 49 (N): CA 51.532 51.532 52.461 -0.929 RESID 49 (N): CB 39.518 39.518 37.856 1.661 RESID 49 (N): H 7.464 7.464 9.113 -1.649 RESID 50 (T): N 117.728 117.728 117.444 0.284 RESID 50 (T): HA 4.829 4.829 4.190 0.639 RESID 50 (T): CA 60.820 60.820 63.985 -3.165 RESID 50 (T): CB 67.094 67.094 68.960 -1.866 RESID 50 (T): H 8.412 8.412 8.244 0.168 RESID 51 (T): N 111.759 111.759 113.973 -2.214 RESID 51 (T): HA 4.811 4.811 4.182 0.629 RESID 51 (T): CA 61.545 61.545 62.060 -0.515 RESID 51 (T): CB 71.102 71.102 70.084 1.018 RESID 51 (T): H 7.893 7.893 7.609 0.284 RESID 52 (E): N 113.104 113.104 117.549 -4.445 RESID 52 (E): HA 4.293 4.293 4.480 -0.187 RESID 52 (E): CA 55.785 55.785 55.677 0.108 RESID 52 (E): CB 30.000 30.000 30.140 -0.140 RESID 52 (E): H 8.429 8.429 8.547 -0.118 RESID 53 (K): N 117.761 117.761 119.531 -1.770 RESID 53 (K): HA 4.734 4.734 4.574 0.160 RESID 53 (K): CA 54.257 54.257 55.327 -1.070 RESID 53 (K): CB 36.559 36.559 34.409 2.150 RESID 53 (K): H 8.082 8.082 7.434 0.648 RESID 54 (T): N 117.683 117.683 113.193 4.490 RESID 54 (T): HA 4.148 4.148 4.435 -0.287 RESID 54 (T): CA 64.263 64.263 61.776 2.487 RESID 54 (T): H 8.456 8.456 8.452 0.004 RESID 55 (Q): N 120.501 120.501 120.488 0.013 RESID 55 (Q): HA 4.706 4.706 4.164 0.542 RESID 55 (Q): CA 53.329 53.329 56.117 -2.788 RESID 55 (Q): CB 31.772 31.772 29.357 2.415 RESID 55 (Q): H 7.808 7.808 7.899 -0.091 RESID 56 (N): N 119.770 119.770 116.600 3.170 RESID 56 (N): HA 4.758 4.758 4.766 -0.008 RESID 56 (N): CA 54.054 54.054 54.847 -0.793 RESID 56 (N): CB 40.984 40.984 39.119 1.865 RESID 56 (N): H 8.867 8.867 8.420 0.447 RESID 57 (I): N 126.827 126.827 119.129 7.698 RESID 57 (I): HA 3.194 3.194 4.221 -1.027 RESID 57 (I): CA 67.562 67.562 63.545 4.017 RESID 57 (I): CB 37.098 37.098 38.479 -1.381 RESID 57 (I): H 8.527 8.527 7.959 0.568 RESID 58 (Q): N 118.287 118.287 120.421 -2.134 RESID 58 (Q): HA 3.723 3.723 4.194 -0.471 RESID 58 (Q): CA 60.514 60.514 59.214 1.300 RESID 58 (Q): CB 27.790 27.790 28.560 -0.770 RESID 58 (Q): H 7.916 7.916 8.386 -0.470 RESID 59 (L): N 115.970 115.970 118.833 -2.863 RESID 59 (L): HA 3.948 3.948 4.155 -0.207 RESID 59 (L): CA 57.705 57.705 57.081 0.624 RESID 59 (L): CB 41.181 41.181 41.291 -0.110 RESID 59 (L): H 8.114 8.114 7.966 0.148 RESID 60 (M): N 118.876 118.876 115.116 3.760 RESID 60 (M): HA 3.433 3.433 4.290 -0.857 RESID 60 (M): CA 60.831 60.831 57.503 3.328 RESID 60 (M): CB 33.127 33.127 33.917 -0.790 RESID 60 (M): H 7.990 7.990 8.079 -0.089 RESID 61 (I): N 115.402 115.402 121.318 -5.916 RESID 61 (I): HA 3.458 3.458 3.977 -0.519 RESID 61 (I): CA 63.751 63.751 63.941 -0.190 RESID 61 (I): CB 35.812 35.812 36.459 -0.647 RESID 61 (I): H 7.914 7.914 7.944 -0.030 RESID 62 (Q): N 114.407 114.407 116.895 -2.488 RESID 62 (Q): HA 4.068 4.068 4.149 -0.081 RESID 62 (Q): CA 57.900 57.900 58.208 -0.308 RESID 62 (Q): CB 28.576 28.576 28.923 -0.347 RESID 62 (Q): H 7.890 7.890 8.066 -0.176 RESID 63 (S): N 112.761 112.761 112.047 0.714 RESID 63 (S): HA 4.107 4.107 4.527 -0.420 RESID 63 (S): CA 61.235 61.235 58.562 2.673 RESID 63 (S): CB 63.320 63.320 64.123 -0.803 RESID 63 (S): H 7.570 7.570 8.026 -0.456 RESID 64 (F): N 117.901 117.901 121.486 -3.585 RESID 64 (F): HA 3.456 3.456 4.612 -1.156 RESID 64 (F): CA 63.826 63.826 59.435 4.391 RESID 64 (F): CB 40.647 40.647 40.516 0.131 RESID 64 (F): H 7.456 7.456 7.601 -0.145 RESID 65 (M): N 117.747 117.747 113.590 4.157 RESID 65 (M): HA 4.975 4.975 4.576 0.399 RESID 65 (M): CA 54.753 54.753 54.475 0.278 RESID 65 (M): CB 37.189 37.189 34.112 3.077 RESID 65 (M): H 8.172 8.172 7.533 0.639 RESID 66 (E): N 124.224 124.224 123.108 1.116 RESID 66 (E): HA 4.351 4.351 4.434 -0.083 RESID 66 (E): CA 54.433 54.433 54.648 -0.215 RESID 66 (E): CB 33.294 33.294 31.250 2.043 RESID 66 (E): H 8.564 8.564 8.059 0.505 RESID 67 (V): N 126.029 126.029 125.812 0.217 RESID 67 (V): HA 4.434 4.434 3.919 0.515 RESID 67 (V): CA 60.792 60.792 61.439 -0.647 RESID 67 (V): CB 33.862 33.862 33.054 0.808 RESID 67 (V): H 7.974 7.974 8.094 -0.120 RESID 68 (S): N 118.914 118.914 123.147 -4.233 RESID 68 (S): HA 5.135 5.135 4.962 0.173 RESID 68 (S): CA 57.455 57.455 57.416 0.039 RESID 68 (S): CB 67.691 67.691 65.748 1.943 RESID 68 (S): H 8.899 8.899 7.826 1.073 RESID 69 (Q): N 113.036 113.036 122.057 -9.021 RESID 69 (Q): HA 4.610 4.610 4.843 -0.233 RESID 69 (Q): CA 56.376 56.376 53.988 2.388 RESID 69 (Q): CB 35.685 35.685 33.692 1.993 RESID 69 (Q): H 8.287 8.287 8.663 -0.376 RESID 70 (T): N 115.321 115.321 116.996 -1.675 RESID 70 (T): HA 4.510 4.510 4.505 0.005 RESID 70 (T): CA 62.228 62.228 63.797 -1.569 RESID 70 (T): CB 69.190 69.190 69.510 -0.320 RESID 70 (T): H 8.393 8.393 8.540 -0.147 RESID 71 (V): N 124.536 124.536 121.741 2.795 RESID 71 (V): HA 3.983 3.983 4.157 -0.174 RESID 71 (V): CA 61.379 61.379 62.831 -1.452 RESID 71 (V): CB 34.505 34.505 33.298 1.207 RESID 71 (V): H 8.716 8.716 8.310 0.406 RESID 72 (H): HA 4.253 4.253 4.320 -0.067 RESID 72 (H): CA 55.959 55.959 57.750 -1.791 RESID 72 (H): CB 27.537 27.537 29.240 -1.703 RESID 73 (G): N 101.723 101.723 104.480 -2.757 RESID 73 (G): CA 45.529 45.529 44.867 0.662 RESID 73 (G): H 8.407 8.407 8.226 0.181 RESID 74 (K): N 119.652 119.652 119.948 -0.296 RESID 74 (K): HA 4.506 4.506 4.477 0.029 RESID 74 (K): CA 54.335 54.335 54.867 -0.532 RESID 74 (K): CB 35.167 35.167 36.319 -1.152 RESID 74 (K): H 7.594 7.594 7.782 -0.188 RESID 75 (A): N 126.103 126.103 125.102 1.001 RESID 75 (A): HA 4.163 4.163 4.654 -0.491 RESID 75 (A): CA 52.616 52.616 51.648 0.968 RESID 75 (A): CB 19.103 19.103 19.410 -0.307 RESID 75 (A): H 8.461 8.461 8.333 0.128 RESID 76 (Q): N 122.907 122.907 122.955 -0.048 RESID 76 (Q): HA 4.424 4.424 4.650 -0.226 RESID 76 (Q): CA 54.344 54.344 53.706 0.638 RESID 76 (Q): CB 31.224 31.224 32.331 -1.107 RESID 76 (Q): H 8.755 8.755 8.876 -0.121 RESID 77 (N): N 123.222 123.222 119.801 3.421 RESID 77 (N): HA 4.631 4.631 4.794 -0.163 RESID 77 (N): CA 53.665 53.665 53.005 0.660 RESID 77 (N): CB 37.800 37.800 38.756 -0.956 RESID 77 (N): H 8.604 8.604 8.500 0.104 RESID 78 (L): N 120.379 120.379 125.533 -5.154 RESID 78 (L): HA 4.462 4.462 4.275 0.187 RESID 78 (L): CA 54.399 54.399 54.954 -0.555 RESID 78 (L): CB 40.109 40.109 41.536 -1.427 RESID 78 (L): H 8.385 8.385 7.889 0.496 RESID 79 (Q): N 119.736 119.736 120.787 -1.051 RESID 79 (Q): HA 4.351 4.351 4.783 -0.432 RESID 79 (Q): CA 54.189 54.189 54.062 0.127 RESID 79 (Q): CB 30.978 30.978 31.474 -0.496 RESID 79 (Q): H 9.012 9.012 8.279 0.733 RESID 80 (Y): N 121.366 121.366 120.912 0.454 RESID 80 (Y): HA 4.407 4.407 4.541 -0.134 RESID 80 (Y): CA 57.706 57.706 59.568 -1.862 RESID 80 (Y): CB 39.071 39.071 38.825 0.246 RESID 80 (Y): H 8.108 8.108 8.877 -0.769 RESID 81 (A): N 130.881 130.881 130.796 0.085 RESID 81 (A): HA 4.293 4.293 4.281 0.012 RESID 81 (A): CA 50.563 50.563 51.311 -0.748 RESID 81 (A): CB 20.178 20.178 19.663 0.515 RESID 81 (A): H 7.087 7.087 7.712 -0.625 RESID 82 (V): N 121.155 121.155 122.790 -1.635 RESID 82 (V): HA 3.621 3.621 4.113 -0.492 RESID 82 (V): CA 63.290 63.290 62.874 0.416 RESID 82 (V): CB 31.566 31.566 32.825 -1.260 RESID 82 (V): H 8.741 8.741 8.529 0.212 RESID 83 (L): N 126.312 126.312 121.281 5.031 RESID 83 (L): HA 4.675 4.675 4.869 -0.194 RESID 83 (L): CA 53.754 53.754 54.444 -0.690 RESID 83 (L): CB 45.358 45.358 44.733 0.625 RESID 83 (L): H 8.186 8.186 8.013 0.173 RESID 84 (T): N 111.971 111.971 112.476 -0.505 RESID 84 (T): HA 4.271 4.271 4.149 0.122 RESID 84 (T): CA 61.429 61.429 63.944 -2.515 RESID 84 (T): CB 69.548 69.548 69.130 0.418 RESID 84 (T): H 8.562 8.562 8.461 0.101 RESID 85 (D): N 120.660 120.660 119.143 1.517 RESID 85 (D): HA 4.423 4.423 4.786 -0.363 RESID 85 (D): CA 53.912 53.912 54.182 -0.270 RESID 85 (D): CB 41.526 41.526 42.530 -1.004 RESID 85 (D): H 8.230 8.230 8.259 -0.029 RESID 86 (S): N 111.879 111.879 116.433 -4.554 RESID 86 (S): HA 4.760 4.760 4.952 -0.192 RESID 86 (S): CA 55.841 55.841 56.932 -1.091 RESID 86 (S): CB 65.439 65.439 66.391 -0.952 RESID 86 (S): H 8.491 8.491 8.332 0.159 RESID 87 (P): HA 4.264 4.264 4.487 -0.223 RESID 87 (P): CA 63.136 63.136 64.231 -1.095 RESID 87 (P): CB 31.420 31.420 32.172 -0.753 RESID 88 (F): N 114.380 114.380 117.551 -3.171 RESID 88 (F): HA 4.850 4.850 4.601 0.249 RESID 88 (F): CA 55.237 55.237 56.313 -1.076 RESID 88 (F): CB 38.836 38.836 37.233 1.603 RESID 88 (F): H 7.530 7.530 8.316 -0.786 RESID 89 (Q): N 120.034 120.034 120.419 -0.385 RESID 89 (Q): HA 3.508 3.508 4.262 -0.754 RESID 89 (Q): CA 59.421 59.421 57.968 1.453 RESID 89 (Q): CB 29.214 29.214 29.136 0.078 RESID 89 (Q): H 7.159 7.159 8.083 -0.924 RESID 90 (D): N 113.912 113.912 117.902 -3.990 RESID 90 (D): HA 4.191 4.191 4.422 -0.231 RESID 90 (D): CA 56.751 56.751 56.126 0.625 RESID 90 (D): CB 39.127 39.127 41.088 -1.961 RESID 90 (D): H 8.613 8.613 8.105 0.508 RESID 91 (K): N 117.511 117.511 115.569 1.942 RESID 91 (K): HA 4.037 4.037 4.321 -0.284 RESID 91 (K): CA 58.560 58.560 56.545 2.015 RESID 91 (K): CB 34.402 34.402 33.029 1.373 RESID 91 (K): H 7.255 7.255 7.298 -0.043 RESID 92 (L): N 120.101 120.101 121.266 -1.165 RESID 92 (L): HA 4.192 4.192 4.315 -0.123 RESID 92 (L): CA 57.164 57.164 56.669 0.495 RESID 92 (L): CB 42.008 42.008 42.032 -0.025 RESID 92 (L): H 8.073 8.073 7.686 0.387 RESID 93 (D): N 119.083 119.083 118.412 0.671 RESID 93 (D): HA 4.303 4.303 4.523 -0.220 RESID 93 (D): CA 56.796 56.796 55.729 1.067 RESID 93 (D): CB 40.124 40.124 40.335 -0.211 RESID 93 (D): H 8.623 8.623 7.852 0.771 RESID 94 (R): N 114.229 114.229 118.604 -4.375 RESID 94 (R): HA 4.255 4.255 4.110 0.145 RESID 94 (R): CA 56.670 56.670 58.157 -1.487 RESID 94 (R): CB 29.763 29.763 29.760 0.003 RESID 94 (R): H 7.090 7.090 7.634 -0.544 RESID 95 (L): N 114.999 114.999 117.937 -2.938 RESID 95 (L): HA 3.867 3.867 4.028 -0.161 RESID 95 (L): CA 57.695 57.695 57.197 0.498 RESID 95 (L): CB 41.667 41.667 41.096 0.571 RESID 95 (L): H 7.586 7.586 7.606 -0.020 RESID 96 (A): N 114.369 114.369 117.093 -2.724 RESID 96 (A): HA 4.337 4.337 4.382 -0.045 RESID 96 (A): CA 51.941 51.941 51.293 0.648 RESID 96 (A): CB 19.587 19.587 18.459 1.128 RESID 96 (A): H 6.963 6.963 7.289 -0.326 RESID 97 (D): N 118.557 118.557 118.580 -0.023 RESID 97 (D): HA 4.720 4.720 4.863 -0.143 RESID 97 (D): CA 53.723 53.723 52.913 0.810 RESID 97 (D): CB 42.898 42.898 44.455 -1.557 RESID 97 (D): H 7.640 7.640 8.144 -0.504 RESID 98 (E): N 115.138 115.138 117.528 -2.390 RESID 98 (E): HA 4.932 4.932 4.698 0.234 RESID 98 (E): CA 54.499 54.499 56.032 -1.533 RESID 98 (E): CB 31.990 31.990 31.482 0.508 RESID 98 (E): H 8.202 8.202 8.410 -0.208 RESID 99 (I): N 117.154 117.154 114.790 2.364 RESID 99 (I): HA 4.581 4.581 4.506 0.075 RESID 99 (I): CA 58.233 58.233 58.212 0.021 RESID 99 (I): CB 41.741 41.741 40.158 1.583 RESID 99 (I): H 9.169 9.169 7.787 1.382 RESID 100 (N): N 128.798 128.798 119.458 9.340 RESID 100 (N): HA 4.769 4.769 5.154 -0.385 RESID 100 (N): CA 52.778 52.778 51.444 1.334 RESID 100 (N): CB 37.750 37.750 39.791 -2.041 RESID 100 (N): H 9.529 9.529 8.840 0.689 RESID 101 (P): HA 3.880 3.880 4.943 -1.063 RESID 101 (P): CA 64.788 64.788 63.438 1.350 RESID 101 (P): CB 31.572 31.572 30.781 0.791 RESID 102 (G): N 113.286 113.286 113.507 -0.221 RESID 102 (G): CA 45.541 45.541 44.860 0.681 RESID 102 (G): H 9.296 9.296 8.379 0.917 RESID 103 (E): N 121.918 121.918 119.860 2.058 RESID 103 (E): HA 4.334 4.334 4.701 -0.367 RESID 103 (E): CA 56.048 56.048 54.720 1.328 RESID 103 (E): CB 32.046 32.046 32.628 -0.582 RESID 103 (E): H 7.990 7.990 7.782 0.208 RESID 104 (T): N 117.994 117.994 117.579 0.415 RESID 104 (T): HA 5.633 5.633 4.569 1.064 RESID 104 (T): CA 61.439 61.439 62.266 -0.827 RESID 104 (T): CB 70.799 70.799 68.424 2.375 RESID 104 (T): H 8.274 8.274 8.464 -0.190 RESID 105 (I): N 121.147 121.147 123.366 -2.219 RESID 105 (I): HA 4.661 4.661 4.660 0.001 RESID 105 (I): CA 57.957 57.957 58.958 -1.001 RESID 105 (I): CB 43.159 43.159 40.932 2.227 RESID 105 (I): H 9.287 9.287 8.090 1.197 RESID 106 (Q): N 120.172 120.172 116.592 3.580 RESID 106 (Q): HA 5.051 5.051 4.571 0.480 RESID 106 (Q): CA 54.356 54.356 54.630 -0.274 RESID 106 (Q): CB 29.428 29.428 30.965 -1.537 RESID 106 (Q): H 8.187 8.187 8.122 0.065 RESID 107 (G): N 107.295 107.295 106.194 1.101 RESID 107 (G): CA 43.450 43.450 45.553 -2.103 RESID 107 (G): H 7.603 7.603 7.709 -0.106 RESID 108 (A): N 118.777 118.777 119.780 -1.003 RESID 108 (A): HA 5.381 5.381 4.597 0.784 RESID 108 (A): CA 50.255 50.255 50.994 -0.739 RESID 108 (A): CB 23.229 23.229 21.875 1.354 RESID 108 (A): H 7.070 7.070 7.644 -0.574 RESID 109 (Y): N 119.503 119.503 117.863 1.640 RESID 109 (Y): HA 4.974 4.974 4.770 0.204 RESID 109 (Y): CA 53.835 53.835 56.045 -2.210 RESID 109 (Y): CB 43.864 43.864 39.973 3.891 RESID 109 (Y): H 8.826 8.826 8.341 0.485 RESID 110 (P): HA 4.698 4.698 4.487 0.211 RESID 110 (P): CA 59.900 59.900 62.759 -2.859 RESID 110 (P): CB 32.590 32.590 33.203 -0.613 RESID 111 (Y): N 121.125 121.125 116.440 4.685 RESID 111 (Y): HA 4.635 4.635 5.103 -0.468 RESID 111 (Y): CA 56.766 56.766 56.901 -0.135 RESID 111 (Y): CB 41.651 41.651 42.808 -1.157 RESID 111 (Y): H 8.549 8.549 7.761 0.788 RESID 112 (E): N 120.209 120.209 120.755 -0.546 RESID 112 (E): HA 4.053 4.053 4.319 -0.266 RESID 112 (E): CA 55.527 55.527 58.371 -2.844 RESID 112 (E): CB 30.690 30.690 29.879 0.811 RESID 112 (E): H 8.684 8.684 8.685 -0.001 RESID 113 (F): N 120.239 120.239 125.024 -4.785 RESID 113 (F): HA 4.184 4.184 5.022 -0.838 RESID 113 (F): CA 61.112 61.112 56.219 4.893 RESID 113 (F): CB 39.856 39.856 40.346 -0.490 RESID 113 (F): H 7.304 7.304 8.862 -1.558 RESID 114 (I): N 118.751 118.751 120.542 -1.791 RESID 114 (I): HA 4.056 4.056 3.625 0.431 RESID 114 (I): CA 64.556 64.556 64.516 0.040 RESID 114 (I): CB 37.905 37.905 37.632 0.273 RESID 114 (I): H 8.087 8.087 8.151 -0.064 RESID 115 (N): N 114.845 114.845 117.363 -2.518 RESID 115 (N): HA 4.717 4.717 4.687 0.030 RESID 115 (N): CA 52.000 52.000 52.798 -0.798 RESID 115 (N): CB 40.457 40.457 37.485 2.972 RESID 115 (N): H 8.469 8.469 8.445 0.024 RESID 116 (E): N 125.239 125.239 120.038 5.201 RESID 116 (E): HA 2.482 2.482 2.931 -0.449 RESID 116 (E): CA 57.294 57.294 58.434 -1.140 RESID 116 (E): CB 29.030 29.030 28.790 0.240 RESID 116 (E): H 9.265 9.265 7.530 1.735 RESID 117 (N): N 115.333 115.333 114.898 0.435 RESID 117 (N): HA 4.607 4.607 4.444 0.163 RESID 117 (N): CA 53.084 53.084 54.567 -1.483 RESID 117 (N): CB 39.189 39.189 38.665 0.524 RESID 117 (N): H 8.177 8.177 8.461 -0.284 RESID 118 (K): N 118.115 118.115 120.138 -2.023 RESID 118 (K): HA 4.720 4.720 4.613 0.107 RESID 118 (K): CA 52.858 52.858 53.082 -0.224 RESID 118 (K): CB 34.130 34.130 32.770 1.360 RESID 118 (K): H 7.131 7.131 7.491 -0.360 RESID 119 (P): HA 4.374 4.374 4.351 0.023 RESID 119 (P): CA 62.414 62.414 62.405 0.009 RESID 119 (P): CB 33.189 33.189 32.617 0.572 RESID 120 (V): N 121.881 121.881 119.961 1.920 RESID 120 (V): HA 4.128 4.128 4.271 -0.143 RESID 120 (V): CA 61.730 61.730 59.566 2.164 RESID 120 (V): CB 33.590 33.590 33.982 -0.392 RESID 120 (V): H 8.969 8.969 8.781 0.188 RESID 121 (H): N 124.718 124.718 129.303 -4.585 RESID 121 (H): HA 4.813 4.813 4.615 0.198 RESID 121 (H): CA 55.260 55.260 54.719 0.541 RESID 121 (H): CB 30.080 30.080 27.459 2.621 RESID 121 (H): H 8.936 8.936 8.342 0.594 RESID 122 (F): N 124.491 124.491 124.339 0.152 RESID 122 (F): HA 4.387 4.387 4.364 0.023 RESID 122 (F): CA 56.676 56.676 58.877 -2.201 RESID 122 (F): CB 41.204 41.204 38.947 2.257 RESID 122 (F): H 8.926 8.926 8.039 0.887 RESID 123 (K): N 120.406 120.406 122.307 -1.901 RESID 123 (K): HA 4.491 4.491 4.621 -0.130 RESID 123 (K): CA 54.386 54.386 55.146 -0.760 RESID 123 (K): CB 35.798 35.798 35.675 0.123 RESID 123 (K): H 8.355 8.355 7.847 0.508 RESID 124 (F): N 120.066 120.066 120.502 -0.436 RESID 124 (F): HA 5.526 5.526 4.666 0.860 RESID 124 (F): CA 56.522 56.522 57.606 -1.084 RESID 124 (F): CB 41.736 41.736 41.110 0.626 RESID 124 (F): H 8.202 8.202 9.125 -0.923 RESID 125 (R): N 120.944 120.944 123.594 -2.650 RESID 125 (R): HA 4.653 4.653 4.629 0.024 RESID 125 (R): CA 55.400 55.400 53.889 1.512 RESID 125 (R): CB 33.254 33.254 33.655 -0.401 RESID 125 (R): H 8.873 8.873 7.908 0.965 RESID 126 (D): N 110.695 110.695 126.498 -15.803 RESID 126 (D): HA 4.677 4.677 4.965 -0.288 RESID 126 (D): H 8.204 8.204 8.626 -0.422 RESID 127 (R): HA 4.349 4.349 4.321 0.028 RESID 127 (R): CA 54.368 54.368 56.265 -1.897 RESID 127 (R): CB 31.812 31.812 30.871 0.941 RESID 130 (S): N 111.054 111.054 115.542 -4.488 RESID 130 (S): HA 4.112 4.112 4.734 -0.622 RESID 130 (S): CA 58.364 58.364 57.648 0.716 RESID 130 (S): CB 63.493 63.493 64.453 -0.960 RESID 130 (S): H 7.687 7.687 7.632 0.055 RESID 131 (L): HA 4.352 4.352 4.645 -0.293 RESID 131 (L): CA 54.468 54.468 54.691 -0.223 RESID 131 (L): CB 41.982 41.982 42.102 -0.120 RESID 132 (D): N 119.611 119.611 121.015 -1.404 RESID 132 (D): HA 4.545 4.545 4.574 -0.029 RESID 132 (D): CA 54.078 54.078 54.348 -0.270 RESID 132 (D): CB 42.334 42.334 41.516 0.818 RESID 132 (D): H 8.098 8.098 8.036 0.062 RESID 133 (E): HA 4.373 4.373 4.306 0.067 RESID 133 (E): CA 54.400 54.400 55.955 -1.555 RESID 133 (E): CB 29.351 29.351 29.110 0.241 RESID 134 (P): HA 4.324 4.324 4.431 -0.107 RESID 134 (P): CA 63.209 63.209 62.755 0.454 RESID 134 (P): CB 32.108 32.108 32.486 -0.378 RESID 135 (I): N 118.841 118.841 117.869 0.972 RESID 135 (I): HA 3.940 3.940 4.173 -0.233 RESID 135 (I): CA 61.885 61.885 61.073 0.812 RESID 135 (I): CB 39.231 39.231 39.009 0.222 RESID 135 (I): H 8.616 8.616 8.470 0.146 RESID 136 (A): N 116.964 116.964 120.475 -3.511 RESID 136 (A): HA 4.489 4.489 4.157 0.332 RESID 136 (A): CA 51.399 51.399 50.901 0.498 RESID 136 (A): CB 23.733 23.733 20.572 3.162 RESID 136 (A): H 7.498 7.498 7.566 -0.068 RESID 137 (S): N 111.352 111.352 115.223 -3.871 RESID 137 (S): HA 5.311 5.311 5.226 0.085 RESID 137 (S): CA 57.052 57.052 58.399 -1.347 RESID 137 (S): CB 66.300 66.300 66.249 0.051 RESID 137 (S): H 8.301 8.301 8.197 0.104 RESID 138 (E): N 120.270 120.270 119.737 0.533 RESID 138 (E): HA 4.471 4.471 4.495 -0.024 RESID 138 (E): CA 56.529 56.529 56.648 -0.118 RESID 138 (E): CB 34.325 34.325 33.285 1.040 RESID 138 (E): H 9.008 9.008 8.640 0.368 RESID 139 (E): N 124.822 124.822 123.768 1.054 RESID 139 (E): HA 5.147 5.147 4.498 0.649 RESID 139 (E): CA 54.777 54.777 56.455 -1.678 RESID 139 (E): CB 30.980 30.980 30.565 0.415 RESID 139 (E): H 8.647 8.647 8.609 0.038 RESID 140 (I): N 124.822 124.822 123.634 1.188 RESID 140 (I): HA 4.233 4.233 4.577 -0.344 RESID 140 (I): CA 61.156 61.156 60.033 1.123 RESID 140 (I): CB 41.994 41.994 42.730 -0.736 RESID 140 (I): H 9.209 9.209 8.397 0.812 RESID 141 (T): N 124.142 124.142 118.461 5.681 RESID 141 (T): HA 4.241 4.241 4.773 -0.532 RESID 141 (T): CA 62.843 62.843 60.385 2.458 RESID 141 (T): CB 68.621 68.621 68.700 -0.079 RESID 141 (T): H 8.659 8.659 8.428 0.231 RESID 142 (I): N 129.932 129.932 124.965 4.967 RESID 142 (I): HA 3.894 3.894 4.430 -0.536 RESID 142 (I): CA 61.555 61.555 59.825 1.730 RESID 142 (I): CB 37.917 37.917 38.490 -0.573 RESID 142 (I): H 8.761 8.761 8.608 0.153 N HA C CA CB H RESID 3 (E): -1.423 -0.622 ----- 0.555 0.700 -0.002 RESID 4 (V): -2.241 -0.358 ----- 1.022 -0.483 -0.120 RESID 5 (L): 4.228 -0.295 ----- 0.509 -0.021 0.102 RESID 6 (A): 1.997 0.133 ----- -0.540 1.818 -0.280 RESID 7 (T): -5.800 0.306 ----- -1.620 1.960 -0.329 RESID 8 (S): 1.881 0.194 ----- -1.637 0.821 0.010 RESID 9 (I): 0.560 -0.282 ----- 0.520 0.090 -0.008 RESID 10 (G): 2.207 ----- ----- -0.309 ----- 0.003 RESID 11 (T): -2.586 -0.348 ----- -2.117 1.284 0.449 RESID 12 (Y): -1.611 -0.130 ----- 0.566 0.275 -0.208 RESID 13 (E): -0.301 -0.110 ----- -1.184 1.406 -0.715 RESID 14 (N): 5.950 -0.401 ----- 0.486 -0.591 0.525 RESID 15 (R): -7.090 -0.265 ----- -0.601 -1.467 -0.009 RESID 16 (T): -0.388 0.328 ----- 0.060 -1.483 -0.516 RESID 17 (L): 5.360 -0.204 ----- -0.269 1.538 0.747 RESID 18 (L): 1.682 0.132 ----- 0.496 -0.101 0.578 RESID 19 (V): -2.025 0.079 ----- -0.544 -0.506 0.048 RESID 20 (P): ----- -0.568 ----- 2.099 1.091 ----- RESID 21 (D): ----- -0.461 ----- 0.058 -1.280 ----- RESID 22 (G): -0.886 ----- ----- 1.289 ----- -0.510 RESID 23 (R): -5.724 0.806 ----- -2.552 3.108 -0.248 RESID 24 (L): 3.495 0.724 ----- -1.124 1.081 1.391 RESID 25 (A): 1.988 0.682 ----- -0.782 0.958 0.927 RESID 26 (L): -2.847 0.316 ----- -1.345 -1.411 0.204 RESID 27 (T): 2.309 -0.378 ----- 1.177 -2.134 0.554 RESID 28 (A): -3.946 -0.075 ----- 0.553 2.552 0.148 RESID 29 (L): -6.621 1.329 ----- -1.427 1.664 -0.236 RESID 30 (H): -4.998 0.227 ----- -0.231 1.610 0.464 RESID 31 (K): 4.063 0.367 ----- 2.550 0.437 0.963 RESID 32 (G): 2.615 ----- ----- 1.454 ----- 0.792 RESID 33 (K): 0.634 0.457 ----- -0.488 1.642 -0.472 RESID 34 (D): 2.944 -0.128 ----- -0.123 -1.447 1.095 RESID 35 (Y): -1.169 0.196 ----- -0.565 -0.242 1.105 RESID 36 (Q): 0.248 -0.199 ----- -1.214 0.686 0.511 RESID 37 (G): -0.748 ----- ----- -0.454 ----- -0.094 RESID 38 (K): 4.369 -0.040 ----- -2.491 0.853 0.737 RESID 39 (P): ----- 0.293 ----- 0.455 2.423 ----- RESID 40 (M): -3.652 0.169 ----- -2.247 -6.445 0.716 RESID 41 (F): -10.990 0.795 ----- -0.785 -0.423 0.911 RESID 42 (Y): -5.759 0.564 ----- 0.189 0.049 1.501 RESID 43 (V): -4.127 0.697 ----- 0.013 1.922 0.537 RESID 44 (L): 0.316 0.570 ----- 0.036 0.886 1.097 RESID 45 (F): -5.582 0.967 ----- 0.470 1.481 0.054 RESID 46 (E): -2.153 0.506 ----- 0.419 1.943 0.657 RESID 47 (L): 1.303 1.168 ----- -1.540 5.568 0.744 RESID 48 (T): -1.729 1.143 ----- -0.767 1.172 1.347 RESID 49 (N): -4.824 0.193 ----- -0.929 1.661 -1.649 RESID 50 (T): 0.284 0.639 ----- -3.165 -1.866 0.168 RESID 51 (T): -2.214 0.629 ----- -0.515 1.018 0.284 RESID 52 (E): -4.445 -0.187 ----- 0.108 -0.140 -0.118 RESID 53 (K): -1.770 0.160 ----- -1.070 2.150 0.648 RESID 54 (T): 4.490 -0.287 ----- 2.487 ----- 0.004 RESID 55 (Q): 0.013 0.542 ----- -2.788 2.415 -0.091 RESID 56 (N): 3.170 -0.008 ----- -0.793 1.865 0.447 RESID 57 (I): 7.698 -1.027 ----- 4.017 -1.381 0.568 RESID 58 (Q): -2.134 -0.471 ----- 1.300 -0.770 -0.470 RESID 59 (L): -2.863 -0.207 ----- 0.624 -0.110 0.148 RESID 60 (M): 3.760 -0.857 ----- 3.328 -0.790 -0.089 RESID 61 (I): -5.916 -0.519 ----- -0.190 -0.647 -0.030 RESID 62 (Q): -2.488 -0.081 ----- -0.308 -0.347 -0.176 RESID 63 (S): 0.714 -0.420 ----- 2.673 -0.803 -0.456 RESID 64 (F): -3.585 -1.156 ----- 4.391 0.131 -0.145 RESID 65 (M): 4.157 0.399 ----- 0.278 3.077 0.639 RESID 66 (E): 1.116 -0.083 ----- -0.215 2.043 0.505 RESID 67 (V): 0.217 0.515 ----- -0.647 0.808 -0.120 RESID 68 (S): -4.233 0.173 ----- 0.039 1.943 1.073 RESID 69 (Q): -9.021 -0.233 ----- 2.388 1.993 -0.376 RESID 70 (T): -1.675 0.005 ----- -1.569 -0.320 -0.147 RESID 71 (V): 2.795 -0.174 ----- -1.452 1.207 0.406 RESID 72 (H): ----- -0.067 ----- -1.791 -1.703 ----- RESID 73 (G): -2.757 ----- ----- 0.662 ----- 0.181 RESID 74 (K): -0.296 0.029 ----- -0.532 -1.152 -0.188 RESID 75 (A): 1.001 -0.491 ----- 0.968 -0.307 0.128 RESID 76 (Q): -0.048 -0.226 ----- 0.638 -1.107 -0.121 RESID 77 (N): 3.421 -0.163 ----- 0.660 -0.956 0.104 RESID 78 (L): -5.154 0.187 ----- -0.555 -1.427 0.496 RESID 79 (Q): -1.051 -0.432 ----- 0.127 -0.496 0.733 RESID 80 (Y): 0.454 -0.134 ----- -1.862 0.246 -0.769 RESID 81 (A): 0.085 0.012 ----- -0.748 0.515 -0.625 RESID 82 (V): -1.635 -0.492 ----- 0.416 -1.260 0.212 RESID 83 (L): 5.031 -0.194 ----- -0.690 0.625 0.173 RESID 84 (T): -0.505 0.122 ----- -2.515 0.418 0.101 RESID 85 (D): 1.517 -0.363 ----- -0.270 -1.004 -0.029 RESID 86 (S): -4.554 -0.192 ----- -1.091 -0.952 0.159 RESID 87 (P): ----- -0.223 ----- -1.095 -0.753 ----- RESID 88 (F): -3.171 0.249 ----- -1.076 1.603 -0.786 RESID 89 (Q): -0.385 -0.754 ----- 1.453 0.078 -0.924 RESID 90 (D): -3.990 -0.231 ----- 0.625 -1.961 0.508 RESID 91 (K): 1.942 -0.284 ----- 2.015 1.373 -0.043 RESID 92 (L): -1.165 -0.123 ----- 0.495 -0.025 0.387 RESID 93 (D): 0.671 -0.220 ----- 1.067 -0.211 0.771 RESID 94 (R): -4.375 0.145 ----- -1.487 0.003 -0.544 RESID 95 (L): -2.938 -0.161 ----- 0.498 0.571 -0.020 RESID 96 (A): -2.724 -0.045 ----- 0.648 1.128 -0.326 RESID 97 (D): -0.023 -0.143 ----- 0.810 -1.557 -0.504 RESID 98 (E): -2.390 0.234 ----- -1.533 0.508 -0.208 RESID 99 (I): 2.364 0.075 ----- 0.021 1.583 1.382 RESID 100 (N): 9.340 -0.385 ----- 1.334 -2.041 0.689 RESID 101 (P): ----- -1.063 ----- 1.350 0.791 ----- RESID 102 (G): -0.221 ----- ----- 0.681 ----- 0.917 RESID 103 (E): 2.058 -0.367 ----- 1.328 -0.582 0.208 RESID 104 (T): 0.415 1.064 ----- -0.827 2.375 -0.190 RESID 105 (I): -2.219 0.001 ----- -1.001 2.227 1.197 RESID 106 (Q): 3.580 0.480 ----- -0.274 -1.537 0.065 RESID 107 (G): 1.101 ----- ----- -2.103 ----- -0.106 RESID 108 (A): -1.003 0.784 ----- -0.739 1.354 -0.574 RESID 109 (Y): 1.640 0.204 ----- -2.210 3.891 0.485 RESID 110 (P): ----- 0.211 ----- -2.859 -0.613 ----- RESID 111 (Y): 4.685 -0.468 ----- -0.135 -1.157 0.788 RESID 112 (E): -0.546 -0.266 ----- -2.844 0.811 -0.001 RESID 113 (F): -4.785 -0.838 ----- 4.893 -0.490 -1.558 RESID 114 (I): -1.791 0.431 ----- 0.040 0.273 -0.064 RESID 115 (N): -2.518 0.030 ----- -0.798 2.972 0.024 RESID 116 (E): 5.201 -0.449 ----- -1.140 0.240 1.735 RESID 117 (N): 0.435 0.163 ----- -1.483 0.524 -0.284 RESID 118 (K): -2.023 0.107 ----- -0.224 1.360 -0.360 RESID 119 (P): ----- 0.023 ----- 0.009 0.572 ----- RESID 120 (V): 1.920 -0.143 ----- 2.164 -0.392 0.188 RESID 121 (H): -4.585 0.198 ----- 0.541 2.621 0.594 RESID 122 (F): 0.152 0.023 ----- -2.201 2.257 0.887 RESID 123 (K): -1.901 -0.130 ----- -0.760 0.123 0.508 RESID 124 (F): -0.436 0.860 ----- -1.084 0.626 -0.923 RESID 125 (R): -2.650 0.024 ----- 1.512 -0.401 0.965 RESID 126 (D): -15.803 -0.288 ----- ----- ----- -0.422 RESID 127 (R): ----- 0.028 ----- -1.897 0.941 ----- RESID 130 (S): -4.488 -0.622 ----- 0.716 -0.960 0.055 RESID 131 (L): ----- -0.293 ----- -0.223 -0.120 ----- RESID 132 (D): -1.404 -0.029 ----- -0.270 0.818 0.062 RESID 133 (E): ----- 0.067 ----- -1.555 0.241 ----- RESID 134 (P): ----- -0.107 ----- 0.454 -0.378 ----- RESID 135 (I): 0.972 -0.233 ----- 0.812 0.222 0.146 RESID 136 (A): -3.511 0.332 ----- 0.498 3.162 -0.068 RESID 137 (S): -3.871 0.085 ----- -1.347 0.051 0.104 RESID 138 (E): 0.533 -0.024 ----- -0.118 1.040 0.368 RESID 139 (E): 1.054 0.649 ----- -1.678 0.415 0.038 RESID 140 (I): 1.188 -0.344 ----- 1.123 -0.736 0.812 RESID 141 (T): 5.681 -0.532 ----- 2.458 -0.079 0.231 RESID 142 (I): 4.967 -0.536 ----- 1.730 -0.573 0.153 DATA CS_STAT_INFO N RMS: 3.729 ppm Count: 126 Average Difference: 0.655 +/- 3.686 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 132 Average Difference: -0.002 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 138 Average Difference: 0.098 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 130 Average Difference: -0.374 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 126 Average Difference: -0.183 +/- 0.582 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.898 -0.403 RESID 2 (D): CA 54.610 54.610 54.037 0.573 RESID 2 (D): CB 41.142 41.142 41.030 0.112 RESID 3 (E): N 120.353 120.353 121.195 -0.842 RESID 3 (E): HA 4.120 4.120 4.586 -0.466 RESID 3 (E): CA 56.797 56.797 55.432 1.365 RESID 3 (E): CB 30.364 30.364 28.912 1.452 RESID 3 (E): H 8.438 8.438 8.400 0.038 RESID 4 (V): N 120.733 120.733 116.866 3.867 RESID 4 (V): HA 3.930 3.930 3.657 0.273 RESID 4 (V): CA 62.266 62.266 63.684 -1.418 RESID 4 (V): CB 32.737 32.737 31.641 1.096 RESID 4 (V): H 8.157 8.157 7.899 0.258 RESID 5 (L): N 125.359 125.359 119.959 5.400 RESID 5 (L): HA 4.253 4.253 4.739 -0.486 RESID 5 (L): CA 54.692 54.692 53.621 1.071 RESID 5 (L): CB 42.510 42.510 42.848 -0.338 RESID 5 (L): H 8.214 8.214 7.655 0.559 RESID 6 (A): N 124.193 124.193 120.692 3.501 RESID 6 (A): HA 4.239 4.239 4.132 0.107 RESID 6 (A): CA 52.477 52.477 54.489 -2.012 RESID 6 (A): CB 19.385 19.385 19.085 0.300 RESID 6 (A): H 8.256 8.256 8.292 -0.036 RESID 7 (T): N 111.422 111.422 110.445 0.977 RESID 7 (T): HA 4.218 4.218 4.473 -0.255 RESID 7 (T): CA 61.477 61.477 61.787 -0.310 RESID 7 (T): CB 69.698 69.698 69.421 0.277 RESID 7 (T): H 7.925 7.925 7.652 0.273 RESID 8 (S): N 116.615 116.615 120.888 -4.273 RESID 8 (S): HA 4.415 4.415 4.758 -0.343 RESID 8 (S): CA 58.044 58.044 56.973 1.071 RESID 8 (S): CB 63.794 63.794 64.413 -0.619 RESID 8 (S): H 8.149 8.149 8.354 -0.205 RESID 9 (I): N 120.442 120.442 120.234 0.208 RESID 9 (I): HA 4.077 4.077 3.853 0.224 RESID 9 (I): CA 61.296 61.296 62.551 -1.255 RESID 9 (I): CB 39.032 39.032 37.301 1.731 RESID 9 (I): H 8.089 8.089 8.284 -0.195 RESID 10 (G): N 108.657 108.657 108.154 0.503 RESID 10 (G): CA 45.422 45.422 45.092 0.330 RESID 10 (G): H 8.076 8.076 8.112 -0.036 RESID 11 (T): N 110.380 110.380 116.984 -6.604 RESID 11 (T): HA 4.481 4.481 4.303 0.178 RESID 11 (T): CA 60.114 60.114 61.440 -1.326 RESID 11 (T): CB 72.694 72.694 70.575 2.119 RESID 11 (T): H 8.485 8.485 7.617 0.868 RESID 12 (Y): N 121.121 121.121 124.592 -3.471 RESID 12 (Y): HA 5.113 5.113 5.092 0.021 RESID 12 (Y): CA 56.585 56.585 56.479 0.106 RESID 12 (Y): CB 41.380 41.380 39.358 2.022 RESID 12 (Y): H 8.371 8.371 8.484 -0.113 RESID 13 (E): N 123.546 123.546 125.212 -1.666 RESID 13 (E): HA 3.980 3.980 4.087 -0.107 RESID 13 (E): CA 54.655 54.655 55.633 -0.978 RESID 13 (E): CB 32.322 32.322 31.681 0.641 RESID 13 (E): H 7.606 7.606 8.325 -0.719 RESID 14 (N): N 122.345 122.345 116.736 5.609 RESID 14 (N): HA 4.042 4.042 4.413 -0.371 RESID 14 (N): CA 54.164 54.164 53.874 0.290 RESID 14 (N): CB 37.106 37.106 37.176 -0.070 RESID 14 (N): H 9.101 9.101 8.746 0.355 RESID 15 (R): N 109.965 109.965 117.310 -7.345 RESID 15 (R): HA 3.663 3.663 3.883 -0.220 RESID 15 (R): CA 56.613 56.613 57.178 -0.565 RESID 15 (R): CB 27.468 27.468 28.374 -0.906 RESID 15 (R): H 8.341 8.341 8.384 -0.043 RESID 16 (T): N 111.186 111.186 111.146 0.040 RESID 16 (T): HA 4.854 4.854 4.552 0.302 RESID 16 (T): CA 61.606 61.606 61.211 0.395 RESID 16 (T): CB 70.614 70.614 72.412 -1.798 RESID 16 (T): H 6.798 6.798 7.562 -0.764 RESID 17 (L): N 130.576 130.576 126.257 4.319 RESID 17 (L): HA 4.786 4.786 5.007 -0.221 RESID 17 (L): CA 53.360 53.360 53.038 0.322 RESID 17 (L): CB 45.303 45.303 44.440 0.863 RESID 17 (L): H 9.474 9.474 8.832 0.642 RESID 18 (L): N 128.353 128.353 126.753 1.600 RESID 18 (L): HA 4.814 4.814 4.502 0.312 RESID 18 (L): CA 54.527 54.527 54.385 0.142 RESID 18 (L): CB 44.038 44.038 43.318 0.720 RESID 18 (L): H 8.818 8.818 8.281 0.537 RESID 19 (V): N 117.630 117.630 120.553 -2.923 RESID 19 (V): HA 4.723 4.723 4.650 0.073 RESID 19 (V): CA 58.097 58.097 59.414 -1.317 RESID 19 (V): CB 33.060 33.060 33.586 -0.526 RESID 19 (V): H 8.453 8.453 7.987 0.466 RESID 20 (P): HA 4.052 4.052 4.342 -0.290 RESID 20 (P): CA 66.244 66.244 65.004 1.240 RESID 20 (P): CB 31.738 31.738 32.406 -0.668 RESID 21 (D): HA 4.315 4.315 4.466 -0.151 RESID 21 (D): CA 54.850 54.850 56.711 -1.861 RESID 21 (D): CB 42.022 42.022 41.003 1.019 RESID 22 (G): N 106.832 106.832 103.392 3.440 RESID 22 (G): CA 47.252 47.252 45.197 2.054 RESID 22 (G): H 7.496 7.496 7.943 -0.447 RESID 23 (R): N 115.061 115.061 120.782 -5.721 RESID 23 (R): HA 5.346 5.346 4.446 0.900 RESID 23 (R): CA 52.996 52.996 56.272 -3.276 RESID 23 (R): CB 34.254 34.254 32.368 1.886 RESID 23 (R): H 7.883 7.883 8.164 -0.281 RESID 24 (L): N 127.899 127.899 125.900 1.999 RESID 24 (L): HA 5.380 5.380 4.803 0.577 RESID 24 (L): CA 53.067 53.067 53.519 -0.452 RESID 24 (L): CB 45.975 45.975 45.821 0.154 RESID 24 (L): H 9.178 9.178 8.136 1.042 RESID 25 (A): N 128.627 128.627 125.929 2.698 RESID 25 (A): HA 5.253 5.253 4.540 0.713 RESID 25 (A): CA 49.903 49.903 50.696 -0.793 RESID 25 (A): CB 21.479 21.479 20.580 0.899 RESID 25 (A): H 9.285 9.285 8.386 0.899 RESID 26 (L): N 122.462 122.462 124.604 -2.142 RESID 26 (L): HA 4.721 4.721 4.366 0.355 RESID 26 (L): CA 54.460 54.460 54.809 -0.349 RESID 26 (L): CB 40.440 40.440 39.920 0.520 RESID 26 (L): H 8.780 8.780 8.473 0.307 RESID 27 (T): N 118.381 118.381 116.943 1.438 RESID 27 (T): HA 4.003 4.003 4.388 -0.385 RESID 27 (T): CA 63.523 63.523 60.933 2.590 RESID 27 (T): CB 68.499 68.499 69.128 -0.629 RESID 27 (T): H 8.890 8.890 8.631 0.259 RESID 28 (A): N 119.157 119.157 123.318 -4.161 RESID 28 (A): HA 4.245 4.245 4.058 0.187 RESID 28 (A): CA 52.520 52.520 52.519 0.001 RESID 28 (A): CB 22.603 22.603 18.402 4.201 RESID 28 (A): H 7.552 7.552 8.024 -0.472 RESID 29 (L): N 118.420 118.420 123.415 -4.995 RESID 29 (L): HA 5.486 5.486 4.312 1.174 RESID 29 (L): CA 53.939 53.939 54.766 -0.827 RESID 29 (L): CB 44.287 44.287 42.739 1.548 RESID 29 (L): H 8.008 8.008 8.023 -0.015 RESID 30 (H): N 117.771 117.771 120.637 -2.866 RESID 30 (H): HA 5.233 5.233 4.887 0.346 RESID 30 (H): CA 54.100 54.100 54.260 -0.160 RESID 30 (H): CB 34.595 34.595 33.117 1.478 RESID 30 (H): H 8.579 8.579 8.132 0.447 RESID 31 (K): N 125.291 125.291 123.436 1.855 RESID 31 (K): HA 4.822 4.822 4.121 0.701 RESID 31 (K): CA 57.744 57.744 55.634 2.110 RESID 31 (K): CB 34.158 34.158 33.721 0.437 RESID 31 (K): H 9.542 9.542 8.627 0.915 RESID 32 (G): N 110.657 110.657 108.544 2.113 RESID 32 (G): CA 46.179 46.179 44.275 1.904 RESID 32 (G): H 8.734 8.734 8.124 0.610 RESID 33 (K): N 119.230 119.230 120.582 -1.352 RESID 33 (K): HA 5.120 5.120 4.606 0.514 RESID 33 (K): CA 54.426 54.426 55.093 -0.667 RESID 33 (K): CB 37.121 37.121 35.158 1.963 RESID 33 (K): H 7.886 7.886 8.191 -0.305 RESID 34 (D): N 121.332 121.332 120.653 0.679 RESID 34 (D): HA 4.546 4.546 4.664 -0.118 RESID 34 (D): CA 52.177 52.177 51.847 0.330 RESID 34 (D): CB 40.827 40.827 42.461 -1.634 RESID 34 (D): H 9.153 9.153 7.968 1.185 RESID 35 (Y): N 115.225 115.225 115.621 -0.396 RESID 35 (Y): HA 4.448 4.448 4.281 0.167 RESID 35 (Y): CA 59.552 59.552 60.312 -0.760 RESID 35 (Y): CB 37.710 37.710 37.753 -0.043 RESID 35 (Y): H 8.833 8.833 7.504 1.329 RESID 36 (Q): N 119.307 119.307 119.206 0.101 RESID 36 (Q): HA 4.226 4.226 4.435 -0.209 RESID 36 (Q): CA 54.111 54.111 54.966 -0.855 RESID 36 (Q): CB 29.617 29.617 28.802 0.815 RESID 36 (Q): H 7.969 7.969 7.709 0.260 RESID 37 (G): N 107.990 107.990 108.819 -0.829 RESID 37 (G): CA 45.817 45.817 46.258 -0.441 RESID 37 (G): H 8.183 8.183 8.265 -0.082 RESID 38 (K): N 122.006 122.006 117.512 4.494 RESID 38 (K): HA 4.465 4.465 4.461 0.004 RESID 38 (K): CA 54.404 54.404 56.884 -2.480 RESID 38 (K): CB 34.126 34.126 33.204 0.922 RESID 38 (K): H 8.644 8.644 7.784 0.860 RESID 39 (P): HA 4.705 4.705 4.570 0.135 RESID 39 (P): CA 63.889 63.889 63.799 0.090 RESID 39 (P): CB 32.917 32.917 30.711 2.206 RESID 40 (M): N 119.492 119.492 122.308 -2.816 RESID 40 (M): HA 4.768 4.768 4.363 0.405 RESID 40 (M): CA 53.101 53.101 54.716 -1.615 RESID 40 (M): CB 30.509 30.509 36.888 -6.378 RESID 40 (M): H 8.782 8.782 7.852 0.930 RESID 41 (F): N 111.715 111.715 116.995 -5.280 RESID 41 (F): HA 5.179 5.179 4.042 1.137 RESID 41 (F): CA 56.816 56.816 57.252 -0.436 RESID 41 (F): CB 41.614 41.614 41.057 0.556 RESID 41 (F): H 8.972 8.972 7.813 1.159 RESID 42 (Y): N 116.245 116.245 122.863 -6.618 RESID 42 (Y): HA 4.863 4.863 4.370 0.493 RESID 42 (Y): CA 56.522 56.522 56.140 0.382 RESID 42 (Y): CB 41.597 41.597 41.071 0.526 RESID 42 (Y): H 9.607 9.607 7.705 1.902 RESID 43 (V): N 120.036 120.036 123.939 -3.903 RESID 43 (V): HA 4.697 4.697 4.093 0.605 RESID 43 (V): CA 61.821 61.821 61.508 0.313 RESID 43 (V): CB 33.676 33.676 31.282 2.394 RESID 43 (V): H 8.946 8.946 8.530 0.416 RESID 44 (L): N 128.688 128.688 126.478 2.210 RESID 44 (L): HA 4.807 4.807 4.143 0.664 RESID 44 (L): CA 54.638 54.638 55.538 -0.900 RESID 44 (L): CB 40.502 40.502 39.632 0.870 RESID 44 (L): H 8.904 8.904 7.735 1.169 RESID 45 (F): N 115.417 115.417 123.303 -7.886 RESID 45 (F): HA 5.997 5.997 5.209 0.788 RESID 45 (F): CA 55.167 55.167 55.176 -0.009 RESID 45 (F): CB 43.712 43.712 42.017 1.696 RESID 45 (F): H 7.680 7.680 7.671 0.009 RESID 46 (E): N 119.543 119.543 120.923 -1.380 RESID 46 (E): HA 5.140 5.140 4.677 0.463 RESID 46 (E): CA 54.955 54.955 55.017 -0.062 RESID 46 (E): CB 33.072 33.072 31.012 2.060 RESID 46 (E): H 9.210 9.210 8.840 0.370 RESID 47 (L): N 127.871 127.871 127.713 0.158 RESID 47 (L): HA 5.695 5.695 4.802 0.893 RESID 47 (L): CA 53.073 53.073 54.132 -1.058 RESID 47 (L): CB 47.358 47.358 42.143 5.215 RESID 47 (L): H 9.138 9.138 8.712 0.426 RESID 48 (T): N 121.524 121.524 123.629 -2.105 RESID 48 (T): HA 5.631 5.631 4.523 1.108 RESID 48 (T): CA 61.022 61.022 62.362 -1.340 RESID 48 (T): CB 71.321 71.321 70.012 1.309 RESID 48 (T): H 9.346 9.346 8.193 1.153 RESID 49 (N): N 121.340 121.340 126.585 -5.245 RESID 49 (N): HA 4.899 4.899 4.754 0.145 RESID 49 (N): CA 51.532 51.532 52.115 -0.583 RESID 49 (N): CB 39.518 39.518 37.526 1.992 RESID 49 (N): H 7.464 7.464 9.133 -1.669 RESID 50 (T): N 117.728 117.728 116.158 1.570 RESID 50 (T): HA 4.829 4.829 4.206 0.623 RESID 50 (T): CA 60.820 60.820 64.122 -3.302 RESID 50 (T): CB 67.094 67.094 68.827 -1.733 RESID 50 (T): H 8.412 8.412 8.326 0.086 RESID 51 (T): N 111.759 111.759 115.346 -3.587 RESID 51 (T): HA 4.811 4.811 4.204 0.607 RESID 51 (T): CA 61.545 61.545 62.154 -0.609 RESID 51 (T): CB 71.102 71.102 70.387 0.715 RESID 51 (T): H 7.893 7.893 7.502 0.391 RESID 52 (E): N 113.104 113.104 118.757 -5.653 RESID 52 (E): HA 4.293 4.293 4.492 -0.199 RESID 52 (E): CA 55.785 55.785 55.667 0.118 RESID 52 (E): CB 30.000 30.000 29.445 0.555 RESID 52 (E): H 8.429 8.429 8.621 -0.192 RESID 53 (K): N 117.761 117.761 119.252 -1.491 RESID 53 (K): HA 4.734 4.734 4.635 0.099 RESID 53 (K): CA 54.257 54.257 55.209 -0.952 RESID 53 (K): CB 36.559 36.559 34.922 1.637 RESID 53 (K): H 8.082 8.082 7.455 0.627 RESID 54 (T): N 117.683 117.683 114.345 3.338 RESID 54 (T): HA 4.148 4.148 4.502 -0.354 RESID 54 (T): CA 64.263 64.263 61.436 2.827 RESID 54 (T): H 8.456 8.456 8.432 0.024 RESID 55 (Q): N 120.501 120.501 120.208 0.293 RESID 55 (Q): HA 4.706 4.706 4.178 0.528 RESID 55 (Q): CA 53.329 53.329 55.301 -1.972 RESID 55 (Q): CB 31.772 31.772 28.512 3.260 RESID 55 (Q): H 7.808 7.808 7.789 0.019 RESID 56 (N): N 119.770 119.770 116.441 3.329 RESID 56 (N): HA 4.758 4.758 4.710 0.048 RESID 56 (N): CA 54.054 54.054 54.741 -0.687 RESID 56 (N): CB 40.984 40.984 38.815 2.169 RESID 56 (N): H 8.867 8.867 8.468 0.399 RESID 57 (I): N 126.827 126.827 120.741 6.086 RESID 57 (I): HA 3.194 3.194 4.073 -0.879 RESID 57 (I): CA 67.562 67.562 64.606 2.956 RESID 57 (I): CB 37.098 37.098 38.722 -1.624 RESID 57 (I): H 8.527 8.527 8.161 0.366 RESID 58 (Q): N 118.287 118.287 121.168 -2.881 RESID 58 (Q): HA 3.723 3.723 4.146 -0.423 RESID 58 (Q): CA 60.514 60.514 59.270 1.244 RESID 58 (Q): CB 27.790 27.790 28.042 -0.252 RESID 58 (Q): H 7.916 7.916 7.655 0.261 RESID 59 (L): N 115.970 115.970 118.949 -2.979 RESID 59 (L): HA 3.948 3.948 4.171 -0.223 RESID 59 (L): CA 57.705 57.705 57.394 0.311 RESID 59 (L): CB 41.181 41.181 40.897 0.284 RESID 59 (L): H 8.114 8.114 8.302 -0.188 RESID 60 (M): N 118.876 118.876 116.817 2.059 RESID 60 (M): HA 3.433 3.433 4.300 -0.867 RESID 60 (M): CA 60.831 60.831 57.837 2.994 RESID 60 (M): CB 33.127 33.127 34.073 -0.946 RESID 60 (M): H 7.990 7.990 8.474 -0.484 RESID 61 (I): N 115.402 115.402 120.901 -5.499 RESID 61 (I): HA 3.458 3.458 3.937 -0.479 RESID 61 (I): CA 63.751 63.751 63.794 -0.043 RESID 61 (I): CB 35.812 35.812 36.555 -0.743 RESID 61 (I): H 7.914 7.914 7.726 0.188 RESID 62 (Q): N 114.407 114.407 116.982 -2.575 RESID 62 (Q): HA 4.068 4.068 4.315 -0.247 RESID 62 (Q): CA 57.900 57.900 57.546 0.354 RESID 62 (Q): CB 28.576 28.576 28.918 -0.342 RESID 62 (Q): H 7.890 7.890 8.198 -0.308 RESID 63 (S): N 112.761 112.761 113.889 -1.128 RESID 63 (S): HA 4.107 4.107 4.584 -0.477 RESID 63 (S): CA 61.235 61.235 57.702 3.533 RESID 63 (S): CB 63.320 63.320 63.880 -0.560 RESID 63 (S): H 7.570 7.570 8.282 -0.712 RESID 64 (F): N 117.901 117.901 121.037 -3.136 RESID 64 (F): HA 3.456 3.456 4.738 -1.282 RESID 64 (F): CA 63.826 63.826 59.347 4.479 RESID 64 (F): CB 40.647 40.647 40.775 -0.128 RESID 64 (F): H 7.456 7.456 7.476 -0.020 RESID 65 (M): N 117.747 117.747 115.722 2.025 RESID 65 (M): HA 4.975 4.975 4.612 0.363 RESID 65 (M): CA 54.753 54.753 54.928 -0.175 RESID 65 (M): CB 37.189 37.189 34.996 2.193 RESID 65 (M): H 8.172 8.172 7.616 0.556 RESID 66 (E): N 124.224 124.224 120.532 3.692 RESID 66 (E): HA 4.351 4.351 4.739 -0.388 RESID 66 (E): CA 54.433 54.433 55.130 -0.697 RESID 66 (E): CB 33.294 33.294 32.432 0.862 RESID 66 (E): H 8.564 8.564 7.834 0.730 RESID 67 (V): N 126.029 126.029 125.898 0.131 RESID 67 (V): HA 4.434 4.434 4.710 -0.276 RESID 67 (V): CA 60.792 60.792 60.363 0.429 RESID 67 (V): CB 33.862 33.862 33.906 -0.044 RESID 67 (V): H 7.974 7.974 8.444 -0.470 RESID 68 (S): N 118.914 118.914 119.736 -0.822 RESID 68 (S): HA 5.135 5.135 5.057 0.078 RESID 68 (S): CA 57.455 57.455 57.423 0.032 RESID 68 (S): CB 67.691 67.691 66.059 1.632 RESID 68 (S): H 8.899 8.899 8.211 0.688 RESID 69 (Q): N 113.036 113.036 122.789 -9.753 RESID 69 (Q): HA 4.610 4.610 4.673 -0.063 RESID 69 (Q): CA 56.376 56.376 54.131 2.245 RESID 69 (Q): CB 35.685 35.685 33.376 2.309 RESID 69 (Q): H 8.287 8.287 8.148 0.139 RESID 70 (T): N 115.321 115.321 118.815 -3.494 RESID 70 (T): HA 4.510 4.510 4.503 0.007 RESID 70 (T): CA 62.228 62.228 62.416 -0.188 RESID 70 (T): CB 69.190 69.190 68.689 0.501 RESID 70 (T): H 8.393 8.393 8.437 -0.044 RESID 71 (V): N 124.536 124.536 122.470 2.066 RESID 71 (V): HA 3.983 3.983 4.486 -0.503 RESID 71 (V): CA 61.379 61.379 59.869 1.510 RESID 71 (V): CB 34.505 34.505 34.366 0.139 RESID 71 (V): H 8.716 8.716 8.656 0.060 RESID 72 (H): HA 4.253 4.253 4.239 0.014 RESID 72 (H): CA 55.959 55.959 56.990 -1.031 RESID 72 (H): CB 27.537 27.537 28.709 -1.172 RESID 73 (G): N 101.723 101.723 104.235 -2.512 RESID 73 (G): CA 45.529 45.529 44.916 0.613 RESID 73 (G): H 8.407 8.407 8.203 0.204 RESID 74 (K): N 119.652 119.652 119.517 0.135 RESID 74 (K): HA 4.506 4.506 4.455 0.051 RESID 74 (K): CA 54.335 54.335 55.238 -0.903 RESID 74 (K): CB 35.167 35.167 36.217 -1.050 RESID 74 (K): H 7.594 7.594 7.925 -0.331 RESID 75 (A): N 126.103 126.103 127.760 -1.657 RESID 75 (A): HA 4.163 4.163 4.265 -0.102 RESID 75 (A): CA 52.616 52.616 53.228 -0.612 RESID 75 (A): CB 19.103 19.103 19.199 -0.096 RESID 75 (A): H 8.461 8.461 8.633 -0.172 RESID 76 (Q): N 122.907 122.907 121.918 0.989 RESID 76 (Q): HA 4.424 4.424 4.416 0.008 RESID 76 (Q): CA 54.344 54.344 54.573 -0.229 RESID 76 (Q): CB 31.224 31.224 32.846 -1.622 RESID 76 (Q): H 8.755 8.755 8.329 0.426 RESID 77 (N): N 123.222 123.222 124.414 -1.192 RESID 77 (N): HA 4.631 4.631 4.657 -0.026 RESID 77 (N): CA 53.665 53.665 53.751 -0.086 RESID 77 (N): CB 37.800 37.800 38.643 -0.843 RESID 77 (N): H 8.604 8.604 8.621 -0.017 RESID 78 (L): N 120.379 120.379 127.657 -7.278 RESID 78 (L): HA 4.462 4.462 4.383 0.079 RESID 78 (L): CA 54.399 54.399 55.730 -1.331 RESID 78 (L): CB 40.109 40.109 41.634 -1.525 RESID 78 (L): H 8.385 8.385 7.787 0.598 RESID 79 (Q): N 119.736 119.736 120.759 -1.023 RESID 79 (Q): HA 4.351 4.351 4.472 -0.121 RESID 79 (Q): CA 54.189 54.189 53.304 0.885 RESID 79 (Q): CB 30.978 30.978 31.150 -0.172 RESID 79 (Q): H 9.012 9.012 8.363 0.649 RESID 80 (Y): N 121.366 121.366 121.157 0.209 RESID 80 (Y): HA 4.407 4.407 4.431 -0.024 RESID 80 (Y): CA 57.706 57.706 59.532 -1.826 RESID 80 (Y): CB 39.071 39.071 38.972 0.099 RESID 80 (Y): H 8.108 8.108 8.593 -0.485 RESID 81 (A): N 130.881 130.881 130.602 0.279 RESID 81 (A): HA 4.293 4.293 4.230 0.063 RESID 81 (A): CA 50.563 50.563 51.242 -0.679 RESID 81 (A): CB 20.178 20.178 18.763 1.415 RESID 81 (A): H 7.087 7.087 7.792 -0.705 RESID 82 (V): N 121.155 121.155 124.218 -3.063 RESID 82 (V): HA 3.621 3.621 4.041 -0.420 RESID 82 (V): CA 63.290 63.290 63.924 -0.634 RESID 82 (V): CB 31.566 31.566 32.444 -0.878 RESID 82 (V): H 8.741 8.741 8.437 0.304 RESID 83 (L): N 126.312 126.312 122.649 3.663 RESID 83 (L): HA 4.675 4.675 4.936 -0.261 RESID 83 (L): CA 53.754 53.754 54.062 -0.308 RESID 83 (L): CB 45.358 45.358 44.444 0.915 RESID 83 (L): H 8.186 8.186 8.065 0.121 RESID 84 (T): N 111.971 111.971 111.856 0.115 RESID 84 (T): HA 4.271 4.271 4.174 0.097 RESID 84 (T): CA 61.429 61.429 63.974 -2.546 RESID 84 (T): CB 69.548 69.548 69.149 0.399 RESID 84 (T): H 8.562 8.562 8.473 0.089 RESID 85 (D): N 120.660 120.660 118.873 1.787 RESID 85 (D): HA 4.423 4.423 4.745 -0.322 RESID 85 (D): CA 53.912 53.912 54.154 -0.242 RESID 85 (D): CB 41.526 41.526 43.067 -1.541 RESID 85 (D): H 8.230 8.230 8.085 0.145 RESID 86 (S): N 111.879 111.879 116.609 -4.730 RESID 86 (S): HA 4.760 4.760 4.891 -0.131 RESID 86 (S): CA 55.841 55.841 56.846 -1.005 RESID 86 (S): CB 65.439 65.439 65.836 -0.397 RESID 86 (S): H 8.491 8.491 8.413 0.078 RESID 87 (P): HA 4.264 4.264 4.450 -0.186 RESID 87 (P): CA 63.136 63.136 64.174 -1.038 RESID 87 (P): CB 31.420 31.420 32.114 -0.694 RESID 88 (F): N 114.380 114.380 118.700 -4.320 RESID 88 (F): HA 4.850 4.850 4.562 0.288 RESID 88 (F): CA 55.237 55.237 56.378 -1.141 RESID 88 (F): CB 38.836 38.836 37.949 0.887 RESID 88 (F): H 7.530 7.530 8.318 -0.788 RESID 89 (Q): N 120.034 120.034 119.957 0.077 RESID 89 (Q): HA 3.508 3.508 4.163 -0.655 RESID 89 (Q): CA 59.421 59.421 58.287 1.134 RESID 89 (Q): CB 29.214 29.214 28.900 0.314 RESID 89 (Q): H 7.159 7.159 7.862 -0.703 RESID 90 (D): N 113.912 113.912 120.143 -6.231 RESID 90 (D): HA 4.191 4.191 4.383 -0.192 RESID 90 (D): CA 56.751 56.751 57.764 -1.014 RESID 90 (D): CB 39.127 39.127 40.701 -1.574 RESID 90 (D): H 8.613 8.613 8.210 0.403 RESID 91 (K): N 117.511 117.511 118.996 -1.485 RESID 91 (K): HA 4.037 4.037 4.004 0.033 RESID 91 (K): CA 58.560 58.560 58.891 -0.330 RESID 91 (K): CB 34.402 34.402 32.054 2.348 RESID 91 (K): H 7.255 7.255 8.395 -1.140 RESID 92 (L): N 120.101 120.101 119.670 0.431 RESID 92 (L): HA 4.192 4.192 4.105 0.087 RESID 92 (L): CA 57.164 57.164 56.642 0.522 RESID 92 (L): CB 42.008 42.008 41.825 0.183 RESID 92 (L): H 8.073 8.073 7.644 0.429 RESID 93 (D): N 119.083 119.083 118.173 0.910 RESID 93 (D): HA 4.303 4.303 4.521 -0.218 RESID 93 (D): CA 56.796 56.796 55.453 1.343 RESID 93 (D): CB 40.124 40.124 40.860 -0.736 RESID 93 (D): H 8.623 8.623 7.848 0.775 RESID 94 (R): N 114.229 114.229 117.585 -3.356 RESID 94 (R): HA 4.255 4.255 4.447 -0.192 RESID 94 (R): CA 56.670 56.670 54.649 2.021 RESID 94 (R): CB 29.763 29.763 29.212 0.551 RESID 94 (R): H 7.090 7.090 7.630 -0.540 RESID 95 (L): N 114.999 114.999 117.964 -2.965 RESID 95 (L): HA 3.867 3.867 4.402 -0.535 RESID 95 (L): CA 57.695 57.695 55.780 1.915 RESID 95 (L): CB 41.667 41.667 42.889 -1.222 RESID 95 (L): H 7.586 7.586 7.291 0.295 RESID 96 (A): N 114.369 114.369 118.335 -3.966 RESID 96 (A): HA 4.337 4.337 4.301 0.036 RESID 96 (A): CA 51.941 51.941 52.064 -0.123 RESID 96 (A): CB 19.587 19.587 18.208 1.379 RESID 96 (A): H 6.963 6.963 8.260 -1.297 RESID 97 (D): N 118.557 118.557 117.731 0.826 RESID 97 (D): HA 4.720 4.720 4.812 -0.092 RESID 97 (D): CA 53.723 53.723 52.921 0.802 RESID 97 (D): CB 42.898 42.898 43.120 -0.222 RESID 97 (D): H 7.640 7.640 7.697 -0.057 RESID 98 (E): N 115.138 115.138 118.351 -3.213 RESID 98 (E): HA 4.932 4.932 5.137 -0.205 RESID 98 (E): CA 54.499 54.499 55.745 -1.246 RESID 98 (E): CB 31.990 31.990 32.420 -0.430 RESID 98 (E): H 8.202 8.202 8.413 -0.211 RESID 99 (I): N 117.154 117.154 119.463 -2.309 RESID 99 (I): HA 4.581 4.581 4.318 0.263 RESID 99 (I): CA 58.233 58.233 59.649 -1.416 RESID 99 (I): CB 41.741 41.741 39.504 2.237 RESID 99 (I): H 9.169 9.169 7.660 1.509 RESID 100 (N): N 128.798 128.798 118.700 10.098 RESID 100 (N): HA 4.769 4.769 5.133 -0.364 RESID 100 (N): CA 52.778 52.778 51.383 1.395 RESID 100 (N): CB 37.750 37.750 40.052 -2.302 RESID 100 (N): H 9.529 9.529 8.689 0.840 RESID 101 (P): HA 3.880 3.880 4.981 -1.101 RESID 101 (P): CA 64.788 64.788 63.398 1.390 RESID 101 (P): CB 31.572 31.572 30.612 0.960 RESID 102 (G): N 113.286 113.286 113.493 -0.207 RESID 102 (G): CA 45.541 45.541 44.872 0.669 RESID 102 (G): H 9.296 9.296 8.323 0.973 RESID 103 (E): N 121.918 121.918 119.585 2.333 RESID 103 (E): HA 4.334 4.334 4.733 -0.399 RESID 103 (E): CA 56.048 56.048 54.893 1.155 RESID 103 (E): CB 32.046 32.046 32.766 -0.720 RESID 103 (E): H 7.990 7.990 7.748 0.242 RESID 104 (T): N 117.994 117.994 116.577 1.417 RESID 104 (T): HA 5.633 5.633 4.561 1.072 RESID 104 (T): CA 61.439 61.439 61.934 -0.496 RESID 104 (T): CB 70.799 70.799 68.182 2.617 RESID 104 (T): H 8.274 8.274 8.417 -0.143 RESID 105 (I): N 121.147 121.147 123.563 -2.416 RESID 105 (I): HA 4.661 4.661 4.684 -0.023 RESID 105 (I): CA 57.957 57.957 59.214 -1.257 RESID 105 (I): CB 43.159 43.159 41.099 2.060 RESID 105 (I): H 9.287 9.287 8.139 1.148 RESID 106 (Q): N 120.172 120.172 116.147 4.025 RESID 106 (Q): HA 5.051 5.051 4.748 0.303 RESID 106 (Q): CA 54.356 54.356 54.386 -0.030 RESID 106 (Q): CB 29.428 29.428 31.509 -2.081 RESID 106 (Q): H 8.187 8.187 8.080 0.107 RESID 107 (G): N 107.295 107.295 105.527 1.768 RESID 107 (G): CA 43.450 43.450 45.446 -1.996 RESID 107 (G): H 7.603 7.603 7.651 -0.048 RESID 108 (A): N 118.777 118.777 119.522 -0.745 RESID 108 (A): HA 5.381 5.381 4.313 1.068 RESID 108 (A): CA 50.255 50.255 50.963 -0.708 RESID 108 (A): CB 23.229 23.229 21.842 1.387 RESID 108 (A): H 7.070 7.070 7.764 -0.694 RESID 109 (Y): N 119.503 119.503 118.136 1.367 RESID 109 (Y): HA 4.974 4.974 4.840 0.134 RESID 109 (Y): CA 53.835 53.835 55.362 -1.527 RESID 109 (Y): CB 43.864 43.864 40.105 3.759 RESID 109 (Y): H 8.826 8.826 8.303 0.523 RESID 110 (P): HA 4.698 4.698 4.665 0.033 RESID 110 (P): CA 59.900 59.900 62.992 -3.091 RESID 110 (P): CB 32.590 32.590 33.179 -0.589 RESID 111 (Y): N 121.125 121.125 118.392 2.733 RESID 111 (Y): HA 4.635 4.635 5.148 -0.513 RESID 111 (Y): CA 56.766 56.766 56.097 0.669 RESID 111 (Y): CB 41.651 41.651 42.477 -0.826 RESID 111 (Y): H 8.549 8.549 7.886 0.663 RESID 112 (E): N 120.209 120.209 120.718 -0.509 RESID 112 (E): HA 4.053 4.053 4.297 -0.244 RESID 112 (E): CA 55.527 55.527 57.280 -1.753 RESID 112 (E): CB 30.690 30.690 30.226 0.464 RESID 112 (E): H 8.684 8.684 8.562 0.122 RESID 113 (F): N 120.239 120.239 125.046 -4.807 RESID 113 (F): HA 4.184 4.184 4.662 -0.478 RESID 113 (F): CA 61.112 61.112 57.450 3.662 RESID 113 (F): CB 39.856 39.856 39.594 0.262 RESID 113 (F): H 7.304 7.304 8.722 -1.418 RESID 114 (I): N 118.751 118.751 119.119 -0.368 RESID 114 (I): HA 4.056 4.056 3.743 0.313 RESID 114 (I): CA 64.556 64.556 64.254 0.302 RESID 114 (I): CB 37.905 37.905 37.674 0.231 RESID 114 (I): H 8.087 8.087 8.014 0.073 RESID 115 (N): N 114.845 114.845 115.417 -0.572 RESID 115 (N): HA 4.717 4.717 4.686 0.031 RESID 115 (N): CA 52.000 52.000 52.803 -0.803 RESID 115 (N): CB 40.457 40.457 37.778 2.679 RESID 115 (N): H 8.469 8.469 8.149 0.320 RESID 116 (E): N 125.239 125.239 120.061 5.178 RESID 116 (E): HA 2.482 2.482 3.254 -0.772 RESID 116 (E): CA 57.294 57.294 58.892 -1.598 RESID 116 (E): CB 29.030 29.030 28.482 0.548 RESID 116 (E): H 9.265 9.265 7.910 1.355 RESID 117 (N): N 115.333 115.333 115.459 -0.126 RESID 117 (N): HA 4.607 4.607 4.567 0.040 RESID 117 (N): CA 53.084 53.084 53.750 -0.666 RESID 117 (N): CB 39.189 39.189 38.649 0.540 RESID 117 (N): H 8.177 8.177 8.327 -0.150 RESID 118 (K): N 118.115 118.115 120.248 -2.133 RESID 118 (K): HA 4.720 4.720 4.660 0.060 RESID 118 (K): CA 52.858 52.858 52.824 0.034 RESID 118 (K): CB 34.130 34.130 32.530 1.600 RESID 118 (K): H 7.131 7.131 7.800 -0.669 RESID 119 (P): HA 4.374 4.374 4.179 0.195 RESID 119 (P): CA 62.414 62.414 62.310 0.104 RESID 119 (P): CB 33.189 33.189 32.234 0.955 RESID 120 (V): N 121.881 121.881 120.700 1.181 RESID 120 (V): HA 4.128 4.128 3.810 0.318 RESID 120 (V): CA 61.730 61.730 61.525 0.205 RESID 120 (V): CB 33.590 33.590 32.432 1.158 RESID 120 (V): H 8.969 8.969 8.522 0.447 RESID 121 (H): N 124.718 124.718 126.844 -2.126 RESID 121 (H): HA 4.813 4.813 4.601 0.212 RESID 121 (H): CA 55.260 55.260 53.630 1.630 RESID 121 (H): CB 30.080 30.080 28.758 1.322 RESID 121 (H): H 8.936 8.936 8.375 0.561 RESID 122 (F): N 124.491 124.491 125.963 -1.472 RESID 122 (F): HA 4.387 4.387 4.495 -0.108 RESID 122 (F): CA 56.676 56.676 56.999 -0.323 RESID 122 (F): CB 41.204 41.204 38.617 2.587 RESID 122 (F): H 8.926 8.926 7.989 0.937 RESID 123 (K): N 120.406 120.406 123.357 -2.951 RESID 123 (K): HA 4.491 4.491 4.671 -0.180 RESID 123 (K): CA 54.386 54.386 54.918 -0.532 RESID 123 (K): CB 35.798 35.798 36.379 -0.581 RESID 123 (K): H 8.355 8.355 7.665 0.690 RESID 124 (F): N 120.066 120.066 119.602 0.464 RESID 124 (F): HA 5.526 5.526 4.779 0.747 RESID 124 (F): CA 56.522 56.522 57.839 -1.317 RESID 124 (F): CB 41.736 41.736 42.301 -0.565 RESID 124 (F): H 8.202 8.202 8.984 -0.782 RESID 125 (R): N 120.944 120.944 121.676 -0.732 RESID 125 (R): HA 4.653 4.653 4.454 0.199 RESID 125 (R): CA 55.400 55.400 56.426 -1.026 RESID 125 (R): CB 33.254 33.254 32.737 0.517 RESID 125 (R): H 8.873 8.873 8.424 0.449 RESID 126 (D): N 110.695 110.695 117.531 -6.836 RESID 126 (D): HA 4.677 4.677 4.359 0.318 RESID 126 (D): H 8.204 8.204 8.169 0.035 RESID 127 (R): HA 4.349 4.349 4.302 0.047 RESID 127 (R): CA 54.368 54.368 54.811 -0.443 RESID 127 (R): CB 31.812 31.812 30.895 0.917 RESID 130 (S): N 111.054 111.054 112.007 -0.953 RESID 130 (S): HA 4.112 4.112 4.171 -0.059 RESID 130 (S): CA 58.364 58.364 59.620 -1.256 RESID 130 (S): CB 63.493 63.493 63.417 0.076 RESID 130 (S): H 7.687 7.687 8.486 -0.799 RESID 131 (L): HA 4.352 4.352 4.508 -0.156 RESID 131 (L): CA 54.468 54.468 54.806 -0.338 RESID 131 (L): CB 41.982 41.982 42.322 -0.340 RESID 132 (D): N 119.611 119.611 121.083 -1.472 RESID 132 (D): HA 4.545 4.545 4.484 0.061 RESID 132 (D): CA 54.078 54.078 53.979 0.099 RESID 132 (D): CB 42.334 42.334 40.832 1.502 RESID 132 (D): H 8.098 8.098 7.827 0.271 RESID 133 (E): HA 4.373 4.373 4.301 0.072 RESID 133 (E): CA 54.400 54.400 55.575 -1.175 RESID 133 (E): CB 29.351 29.351 28.802 0.548 RESID 134 (P): HA 4.324 4.324 4.408 -0.084 RESID 134 (P): CA 63.209 63.209 62.717 0.492 RESID 134 (P): CB 32.108 32.108 32.779 -0.671 RESID 135 (I): N 118.841 118.841 118.617 0.224 RESID 135 (I): HA 3.940 3.940 4.320 -0.380 RESID 135 (I): CA 61.885 61.885 61.366 0.519 RESID 135 (I): CB 39.231 39.231 39.834 -0.603 RESID 135 (I): H 8.616 8.616 7.737 0.879 RESID 136 (A): N 116.964 116.964 119.030 -2.066 RESID 136 (A): HA 4.489 4.489 4.759 -0.270 RESID 136 (A): CA 51.399 51.399 51.840 -0.441 RESID 136 (A): CB 23.733 23.733 21.710 2.023 RESID 136 (A): H 7.498 7.498 7.523 -0.025 RESID 137 (S): N 111.352 111.352 115.788 -4.436 RESID 137 (S): HA 5.311 5.311 5.246 0.065 RESID 137 (S): CA 57.052 57.052 58.483 -1.431 RESID 137 (S): CB 66.300 66.300 64.907 1.393 RESID 137 (S): H 8.301 8.301 8.527 -0.226 RESID 138 (E): N 120.270 120.270 122.979 -2.709 RESID 138 (E): HA 4.471 4.471 4.576 -0.105 RESID 138 (E): CA 56.529 56.529 56.858 -0.329 RESID 138 (E): CB 34.325 34.325 33.474 0.851 RESID 138 (E): H 9.008 9.008 9.217 -0.209 RESID 139 (E): N 124.822 124.822 123.494 1.328 RESID 139 (E): HA 5.147 5.147 5.084 0.063 RESID 139 (E): CA 54.777 54.777 55.855 -1.079 RESID 139 (E): CB 30.980 30.980 30.890 0.090 RESID 139 (E): H 8.647 8.647 8.553 0.094 RESID 140 (I): N 124.822 124.822 123.209 1.613 RESID 140 (I): HA 4.233 4.233 4.423 -0.190 RESID 140 (I): CA 61.156 61.156 60.499 0.656 RESID 140 (I): CB 41.994 41.994 42.428 -0.435 RESID 140 (I): H 9.209 9.209 8.931 0.278 RESID 141 (T): N 124.142 124.142 121.506 2.636 RESID 141 (T): HA 4.241 4.241 4.504 -0.263 RESID 141 (T): CA 62.843 62.843 61.672 1.171 RESID 141 (T): CB 68.621 68.621 68.070 0.551 RESID 141 (T): H 8.659 8.659 8.500 0.159 RESID 142 (I): N 129.932 129.932 128.381 1.551 RESID 142 (I): HA 3.894 3.894 4.384 -0.490 RESID 142 (I): CA 61.555 61.555 61.281 0.274 RESID 142 (I): CB 37.917 37.917 38.125 -0.208 RESID 142 (I): H 8.761 8.761 8.433 0.328 N HA C CA CB H RESID 3 (E): -0.842 -0.466 ----- 1.365 1.452 0.038 RESID 4 (V): 3.867 0.273 ----- -1.418 1.096 0.258 RESID 5 (L): 5.400 -0.486 ----- 1.071 -0.338 0.559 RESID 6 (A): 3.501 0.107 ----- -2.012 0.300 -0.036 RESID 7 (T): 0.977 -0.255 ----- -0.310 0.277 0.273 RESID 8 (S): -4.273 -0.343 ----- 1.071 -0.619 -0.205 RESID 9 (I): 0.208 0.224 ----- -1.255 1.731 -0.195 RESID 10 (G): 0.503 ----- ----- 0.330 ----- -0.036 RESID 11 (T): -6.604 0.178 ----- -1.326 2.119 0.868 RESID 12 (Y): -3.471 0.021 ----- 0.106 2.022 -0.113 RESID 13 (E): -1.666 -0.107 ----- -0.978 0.641 -0.719 RESID 14 (N): 5.609 -0.371 ----- 0.290 -0.070 0.355 RESID 15 (R): -7.345 -0.220 ----- -0.565 -0.906 -0.043 RESID 16 (T): 0.040 0.302 ----- 0.395 -1.798 -0.764 RESID 17 (L): 4.319 -0.221 ----- 0.322 0.863 0.642 RESID 18 (L): 1.600 0.312 ----- 0.142 0.720 0.537 RESID 19 (V): -2.923 0.073 ----- -1.317 -0.526 0.466 RESID 20 (P): ----- -0.290 ----- 1.240 -0.668 ----- RESID 21 (D): ----- -0.151 ----- -1.861 1.019 ----- RESID 22 (G): 3.440 ----- ----- 2.054 ----- -0.447 RESID 23 (R): -5.721 0.900 ----- -3.276 1.886 -0.281 RESID 24 (L): 1.999 0.577 ----- -0.452 0.154 1.042 RESID 25 (A): 2.698 0.713 ----- -0.793 0.899 0.899 RESID 26 (L): -2.142 0.355 ----- -0.349 0.520 0.307 RESID 27 (T): 1.438 -0.385 ----- 2.590 -0.629 0.259 RESID 28 (A): -4.161 0.187 ----- 0.001 4.201 -0.472 RESID 29 (L): -4.995 1.174 ----- -0.827 1.548 -0.015 RESID 30 (H): -2.866 0.346 ----- -0.160 1.478 0.447 RESID 31 (K): 1.855 0.701 ----- 2.110 0.437 0.915 RESID 32 (G): 2.113 ----- ----- 1.904 ----- 0.610 RESID 33 (K): -1.352 0.514 ----- -0.667 1.963 -0.305 RESID 34 (D): 0.679 -0.118 ----- 0.330 -1.634 1.185 RESID 35 (Y): -0.396 0.167 ----- -0.760 -0.043 1.329 RESID 36 (Q): 0.101 -0.209 ----- -0.855 0.815 0.260 RESID 37 (G): -0.829 ----- ----- -0.441 ----- -0.082 RESID 38 (K): 4.494 0.004 ----- -2.480 0.922 0.860 RESID 39 (P): ----- 0.135 ----- 0.090 2.206 ----- RESID 40 (M): -2.816 0.405 ----- -1.615 -6.378 0.930 RESID 41 (F): -5.280 1.137 ----- -0.436 0.556 1.159 RESID 42 (Y): -6.618 0.493 ----- 0.382 0.526 1.902 RESID 43 (V): -3.903 0.605 ----- 0.313 2.394 0.416 RESID 44 (L): 2.210 0.664 ----- -0.900 0.870 1.169 RESID 45 (F): -7.886 0.788 ----- -0.009 1.696 0.009 RESID 46 (E): -1.380 0.463 ----- -0.062 2.060 0.370 RESID 47 (L): 0.158 0.893 ----- -1.058 5.215 0.426 RESID 48 (T): -2.105 1.108 ----- -1.340 1.309 1.153 RESID 49 (N): -5.245 0.145 ----- -0.583 1.992 -1.669 RESID 50 (T): 1.570 0.623 ----- -3.302 -1.733 0.086 RESID 51 (T): -3.587 0.607 ----- -0.609 0.715 0.391 RESID 52 (E): -5.653 -0.199 ----- 0.118 0.555 -0.192 RESID 53 (K): -1.491 0.099 ----- -0.952 1.637 0.627 RESID 54 (T): 3.338 -0.354 ----- 2.827 ----- 0.024 RESID 55 (Q): 0.293 0.528 ----- -1.972 3.260 0.019 RESID 56 (N): 3.329 0.048 ----- -0.687 2.169 0.399 RESID 57 (I): 6.086 -0.879 ----- 2.956 -1.624 0.366 RESID 58 (Q): -2.881 -0.423 ----- 1.244 -0.252 0.261 RESID 59 (L): -2.979 -0.223 ----- 0.311 0.284 -0.188 RESID 60 (M): 2.059 -0.867 ----- 2.994 -0.946 -0.484 RESID 61 (I): -5.499 -0.479 ----- -0.043 -0.743 0.188 RESID 62 (Q): -2.575 -0.247 ----- 0.354 -0.342 -0.308 RESID 63 (S): -1.128 -0.477 ----- 3.533 -0.560 -0.712 RESID 64 (F): -3.136 -1.282 ----- 4.479 -0.128 -0.020 RESID 65 (M): 2.025 0.363 ----- -0.175 2.193 0.556 RESID 66 (E): 3.692 -0.388 ----- -0.697 0.862 0.730 RESID 67 (V): 0.131 -0.276 ----- 0.429 -0.044 -0.470 RESID 68 (S): -0.822 0.078 ----- 0.032 1.632 0.688 RESID 69 (Q): -9.753 -0.063 ----- 2.245 2.309 0.139 RESID 70 (T): -3.494 0.007 ----- -0.188 0.501 -0.044 RESID 71 (V): 2.066 -0.503 ----- 1.510 0.139 0.060 RESID 72 (H): ----- 0.014 ----- -1.031 -1.172 ----- RESID 73 (G): -2.512 ----- ----- 0.613 ----- 0.204 RESID 74 (K): 0.135 0.051 ----- -0.903 -1.050 -0.331 RESID 75 (A): -1.657 -0.102 ----- -0.612 -0.096 -0.172 RESID 76 (Q): 0.989 0.008 ----- -0.229 -1.622 0.426 RESID 77 (N): -1.192 -0.026 ----- -0.086 -0.843 -0.017 RESID 78 (L): -7.278 0.079 ----- -1.331 -1.525 0.598 RESID 79 (Q): -1.023 -0.121 ----- 0.885 -0.172 0.649 RESID 80 (Y): 0.209 -0.024 ----- -1.826 0.099 -0.485 RESID 81 (A): 0.279 0.063 ----- -0.679 1.415 -0.705 RESID 82 (V): -3.063 -0.420 ----- -0.634 -0.878 0.304 RESID 83 (L): 3.663 -0.261 ----- -0.308 0.915 0.121 RESID 84 (T): 0.115 0.097 ----- -2.546 0.399 0.089 RESID 85 (D): 1.787 -0.322 ----- -0.242 -1.541 0.145 RESID 86 (S): -4.730 -0.131 ----- -1.005 -0.397 0.078 RESID 87 (P): ----- -0.186 ----- -1.038 -0.694 ----- RESID 88 (F): -4.320 0.288 ----- -1.141 0.887 -0.788 RESID 89 (Q): 0.077 -0.655 ----- 1.134 0.314 -0.703 RESID 90 (D): -6.231 -0.192 ----- -1.014 -1.574 0.403 RESID 91 (K): -1.485 0.033 ----- -0.330 2.348 -1.140 RESID 92 (L): 0.431 0.087 ----- 0.522 0.183 0.429 RESID 93 (D): 0.910 -0.218 ----- 1.343 -0.736 0.775 RESID 94 (R): -3.356 -0.192 ----- 2.021 0.551 -0.540 RESID 95 (L): -2.965 -0.535 ----- 1.915 -1.222 0.295 RESID 96 (A): -3.966 0.036 ----- -0.123 1.379 -1.297 RESID 97 (D): 0.826 -0.092 ----- 0.802 -0.222 -0.057 RESID 98 (E): -3.213 -0.205 ----- -1.246 -0.430 -0.211 RESID 99 (I): -2.309 0.263 ----- -1.416 2.237 1.509 RESID 100 (N): 10.098 -0.364 ----- 1.395 -2.302 0.840 RESID 101 (P): ----- -1.101 ----- 1.390 0.960 ----- RESID 102 (G): -0.207 ----- ----- 0.669 ----- 0.973 RESID 103 (E): 2.333 -0.399 ----- 1.155 -0.720 0.242 RESID 104 (T): 1.417 1.072 ----- -0.496 2.617 -0.143 RESID 105 (I): -2.416 -0.023 ----- -1.257 2.060 1.148 RESID 106 (Q): 4.025 0.303 ----- -0.030 -2.081 0.107 RESID 107 (G): 1.768 ----- ----- -1.996 ----- -0.048 RESID 108 (A): -0.745 1.068 ----- -0.708 1.387 -0.694 RESID 109 (Y): 1.367 0.134 ----- -1.527 3.759 0.523 RESID 110 (P): ----- 0.033 ----- -3.091 -0.589 ----- RESID 111 (Y): 2.733 -0.513 ----- 0.669 -0.826 0.663 RESID 112 (E): -0.509 -0.244 ----- -1.753 0.464 0.122 RESID 113 (F): -4.807 -0.478 ----- 3.662 0.262 -1.418 RESID 114 (I): -0.368 0.313 ----- 0.302 0.231 0.073 RESID 115 (N): -0.572 0.031 ----- -0.803 2.679 0.320 RESID 116 (E): 5.178 -0.772 ----- -1.598 0.548 1.355 RESID 117 (N): -0.126 0.040 ----- -0.666 0.540 -0.150 RESID 118 (K): -2.133 0.060 ----- 0.034 1.600 -0.669 RESID 119 (P): ----- 0.195 ----- 0.104 0.955 ----- RESID 120 (V): 1.181 0.318 ----- 0.205 1.158 0.447 RESID 121 (H): -2.126 0.212 ----- 1.630 1.322 0.561 RESID 122 (F): -1.472 -0.108 ----- -0.323 2.587 0.937 RESID 123 (K): -2.951 -0.180 ----- -0.532 -0.581 0.690 RESID 124 (F): 0.464 0.747 ----- -1.317 -0.565 -0.782 RESID 125 (R): -0.732 0.199 ----- -1.026 0.517 0.449 RESID 126 (D): -6.836 0.318 ----- ----- ----- 0.035 RESID 127 (R): ----- 0.047 ----- -0.443 0.917 ----- RESID 130 (S): -0.953 -0.059 ----- -1.256 0.076 -0.799 RESID 131 (L): ----- -0.156 ----- -0.338 -0.340 ----- RESID 132 (D): -1.472 0.061 ----- 0.099 1.502 0.271 RESID 133 (E): ----- 0.072 ----- -1.175 0.548 ----- RESID 134 (P): ----- -0.084 ----- 0.492 -0.671 ----- RESID 135 (I): 0.224 -0.380 ----- 0.519 -0.603 0.879 RESID 136 (A): -2.066 -0.270 ----- -0.441 2.023 -0.025 RESID 137 (S): -4.436 0.065 ----- -1.431 1.393 -0.226 RESID 138 (E): -2.709 -0.105 ----- -0.329 0.851 -0.209 RESID 139 (E): 1.328 0.063 ----- -1.079 0.090 0.094 RESID 140 (I): 1.613 -0.190 ----- 0.656 -0.435 0.278 RESID 141 (T): 2.636 -0.263 ----- 1.171 0.551 0.159 RESID 142 (I): 1.551 -0.490 ----- 0.274 -0.208 0.328 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 126 Average Difference: 0.759 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 132 Average Difference: -0.016 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 138 Average Difference: 0.107 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.514 ppm Count: 130 Average Difference: -0.465 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 126 Average Difference: -0.177 +/- 0.605 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.991 -0.496 RESID 2 (D): CA 54.610 54.610 54.530 0.080 RESID 2 (D): CB 41.142 41.142 40.339 0.803 RESID 3 (E): N 120.353 120.353 122.707 -2.354 RESID 3 (E): HA 4.120 4.120 4.314 -0.194 RESID 3 (E): CA 56.797 56.797 56.250 0.547 RESID 3 (E): CB 30.364 30.364 31.160 -0.796 RESID 3 (E): H 8.438 8.438 8.278 0.160 RESID 4 (V): N 120.733 120.733 121.366 -0.633 RESID 4 (V): HA 3.930 3.930 4.098 -0.168 RESID 4 (V): CA 62.266 62.266 62.967 -0.701 RESID 4 (V): CB 32.737 32.737 31.917 0.820 RESID 4 (V): H 8.157 8.157 8.272 -0.115 RESID 5 (L): N 125.359 125.359 124.970 0.389 RESID 5 (L): HA 4.253 4.253 4.134 0.119 RESID 5 (L): CA 54.692 54.692 55.334 -0.642 RESID 5 (L): CB 42.510 42.510 41.991 0.519 RESID 5 (L): H 8.214 8.214 8.013 0.201 RESID 6 (A): N 124.193 124.193 121.150 3.043 RESID 6 (A): HA 4.239 4.239 4.167 0.072 RESID 6 (A): CA 52.477 52.477 54.259 -1.782 RESID 6 (A): CB 19.385 19.385 19.022 0.363 RESID 6 (A): H 8.256 8.256 8.447 -0.191 RESID 7 (T): N 111.422 111.422 105.250 6.172 RESID 7 (T): HA 4.218 4.218 4.384 -0.166 RESID 7 (T): CA 61.477 61.477 61.704 -0.227 RESID 7 (T): CB 69.698 69.698 69.319 0.379 RESID 7 (T): H 7.925 7.925 7.534 0.391 RESID 8 (S): N 116.615 116.615 116.996 -0.381 RESID 8 (S): HA 4.415 4.415 4.668 -0.253 RESID 8 (S): CA 58.044 58.044 57.334 0.710 RESID 8 (S): CB 63.794 63.794 63.219 0.575 RESID 8 (S): H 8.149 8.149 8.642 -0.493 RESID 9 (I): N 120.442 120.442 121.355 -0.913 RESID 9 (I): HA 4.077 4.077 4.053 0.024 RESID 9 (I): CA 61.296 61.296 62.018 -0.722 RESID 9 (I): CB 39.032 39.032 37.349 1.683 RESID 9 (I): H 8.089 8.089 7.861 0.228 RESID 10 (G): N 108.657 108.657 107.347 1.310 RESID 10 (G): CA 45.422 45.422 44.498 0.923 RESID 10 (G): H 8.076 8.076 8.080 -0.004 RESID 11 (T): N 110.380 110.380 113.734 -3.354 RESID 11 (T): HA 4.481 4.481 4.662 -0.181 RESID 11 (T): CA 60.114 60.114 61.330 -1.216 RESID 11 (T): CB 72.694 72.694 71.006 1.688 RESID 11 (T): H 8.485 8.485 7.949 0.536 RESID 12 (Y): N 121.121 121.121 128.281 -7.160 RESID 12 (Y): HA 5.113 5.113 5.131 -0.018 RESID 12 (Y): CA 56.585 56.585 56.302 0.283 RESID 12 (Y): CB 41.380 41.380 39.042 2.338 RESID 12 (Y): H 8.371 8.371 8.765 -0.394 RESID 13 (E): N 123.546 123.546 124.960 -1.414 RESID 13 (E): HA 3.980 3.980 4.095 -0.115 RESID 13 (E): CA 54.655 54.655 56.065 -1.410 RESID 13 (E): CB 32.322 32.322 31.488 0.833 RESID 13 (E): H 7.606 7.606 7.912 -0.306 RESID 14 (N): N 122.345 122.345 117.427 4.918 RESID 14 (N): HA 4.042 4.042 4.403 -0.361 RESID 14 (N): CA 54.164 54.164 53.757 0.407 RESID 14 (N): CB 37.106 37.106 37.324 -0.218 RESID 14 (N): H 9.101 9.101 8.630 0.471 RESID 15 (R): N 109.965 109.965 114.168 -4.203 RESID 15 (R): HA 3.663 3.663 3.859 -0.196 RESID 15 (R): CA 56.613 56.613 57.261 -0.648 RESID 15 (R): CB 27.468 27.468 28.544 -1.076 RESID 15 (R): H 8.341 8.341 8.347 -0.006 RESID 16 (T): N 111.186 111.186 113.123 -1.937 RESID 16 (T): HA 4.854 4.854 4.430 0.424 RESID 16 (T): CA 61.606 61.606 61.914 -0.308 RESID 16 (T): CB 70.614 70.614 71.646 -1.032 RESID 16 (T): H 6.798 6.798 7.533 -0.735 RESID 17 (L): N 130.576 130.576 128.524 2.052 RESID 17 (L): HA 4.786 4.786 5.034 -0.248 RESID 17 (L): CA 53.360 53.360 53.101 0.259 RESID 17 (L): CB 45.303 45.303 43.568 1.736 RESID 17 (L): H 9.474 9.474 8.557 0.917 RESID 18 (L): N 128.353 128.353 127.628 0.725 RESID 18 (L): HA 4.814 4.814 4.509 0.305 RESID 18 (L): CA 54.527 54.527 53.974 0.553 RESID 18 (L): CB 44.038 44.038 44.713 -0.675 RESID 18 (L): H 8.818 8.818 8.276 0.542 RESID 19 (V): N 117.630 117.630 119.015 -1.385 RESID 19 (V): HA 4.723 4.723 4.434 0.289 RESID 19 (V): CA 58.097 58.097 57.810 0.287 RESID 19 (V): CB 33.060 33.060 32.539 0.521 RESID 19 (V): H 8.453 8.453 7.979 0.474 RESID 20 (P): HA 4.052 4.052 4.481 -0.429 RESID 20 (P): CA 66.244 66.244 64.322 1.922 RESID 20 (P): CB 31.738 31.738 32.208 -0.470 RESID 21 (D): HA 4.315 4.315 4.770 -0.455 RESID 21 (D): CA 54.850 54.850 55.416 -0.567 RESID 21 (D): CB 42.022 42.022 42.318 -0.296 RESID 22 (G): N 106.832 106.832 105.868 0.964 RESID 22 (G): CA 47.252 47.252 44.628 2.624 RESID 22 (G): H 7.496 7.496 7.797 -0.301 RESID 23 (R): N 115.061 115.061 120.773 -5.712 RESID 23 (R): HA 5.346 5.346 4.584 0.762 RESID 23 (R): CA 52.996 52.996 56.062 -3.066 RESID 23 (R): CB 34.254 34.254 31.604 2.650 RESID 23 (R): H 7.883 7.883 7.965 -0.082 RESID 24 (L): N 127.899 127.899 124.994 2.905 RESID 24 (L): HA 5.380 5.380 4.894 0.486 RESID 24 (L): CA 53.067 53.067 53.419 -0.351 RESID 24 (L): CB 45.975 45.975 45.246 0.729 RESID 24 (L): H 9.178 9.178 8.255 0.923 RESID 25 (A): N 128.627 128.627 121.229 7.398 RESID 25 (A): HA 5.253 5.253 4.392 0.861 RESID 25 (A): CA 49.903 49.903 51.430 -1.527 RESID 25 (A): CB 21.479 21.479 21.488 -0.009 RESID 25 (A): H 9.285 9.285 8.049 1.236 RESID 26 (L): N 122.462 122.462 123.168 -0.706 RESID 26 (L): HA 4.721 4.721 4.667 0.054 RESID 26 (L): CA 54.460 54.460 53.843 0.617 RESID 26 (L): CB 40.440 40.440 40.090 0.349 RESID 26 (L): H 8.780 8.780 8.477 0.303 RESID 27 (T): N 118.381 118.381 118.152 0.229 RESID 27 (T): HA 4.003 4.003 4.352 -0.349 RESID 27 (T): CA 63.523 63.523 62.540 0.983 RESID 27 (T): CB 68.499 68.499 69.833 -1.334 RESID 27 (T): H 8.890 8.890 8.791 0.099 RESID 28 (A): N 119.157 119.157 123.004 -3.847 RESID 28 (A): HA 4.245 4.245 4.277 -0.032 RESID 28 (A): CA 52.520 52.520 51.662 0.858 RESID 28 (A): CB 22.603 22.603 19.866 2.737 RESID 28 (A): H 7.552 7.552 7.603 -0.051 RESID 29 (L): N 118.420 118.420 124.798 -6.378 RESID 29 (L): HA 5.486 5.486 4.374 1.112 RESID 29 (L): CA 53.939 53.939 55.306 -1.367 RESID 29 (L): CB 44.287 44.287 42.839 1.448 RESID 29 (L): H 8.008 8.008 8.209 -0.201 RESID 30 (H): N 117.771 117.771 121.870 -4.099 RESID 30 (H): HA 5.233 5.233 4.912 0.321 RESID 30 (H): CA 54.100 54.100 54.573 -0.473 RESID 30 (H): CB 34.595 34.595 32.948 1.647 RESID 30 (H): H 8.579 8.579 8.265 0.314 RESID 31 (K): N 125.291 125.291 121.868 3.423 RESID 31 (K): HA 4.822 4.822 4.343 0.479 RESID 31 (K): CA 57.744 57.744 55.219 2.525 RESID 31 (K): CB 34.158 34.158 34.139 0.019 RESID 31 (K): H 9.542 9.542 8.712 0.830 RESID 32 (G): N 110.657 110.657 107.672 2.985 RESID 32 (G): CA 46.179 46.179 44.886 1.293 RESID 32 (G): H 8.734 8.734 8.014 0.720 RESID 33 (K): N 119.230 119.230 120.541 -1.311 RESID 33 (K): HA 5.120 5.120 4.477 0.643 RESID 33 (K): CA 54.426 54.426 55.751 -1.325 RESID 33 (K): CB 37.121 37.121 35.664 1.457 RESID 33 (K): H 7.886 7.886 8.407 -0.521 RESID 34 (D): N 121.332 121.332 122.455 -1.123 RESID 34 (D): HA 4.546 4.546 4.815 -0.269 RESID 34 (D): CA 52.177 52.177 53.071 -0.894 RESID 34 (D): CB 40.827 40.827 42.056 -1.229 RESID 34 (D): H 9.153 9.153 8.342 0.811 RESID 35 (Y): N 115.225 115.225 118.001 -2.776 RESID 35 (Y): HA 4.448 4.448 4.260 0.188 RESID 35 (Y): CA 59.552 59.552 59.765 -0.213 RESID 35 (Y): CB 37.710 37.710 37.913 -0.203 RESID 35 (Y): H 8.833 8.833 7.749 1.084 RESID 36 (Q): N 119.307 119.307 118.293 1.014 RESID 36 (Q): HA 4.226 4.226 4.508 -0.282 RESID 36 (Q): CA 54.111 54.111 55.227 -1.116 RESID 36 (Q): CB 29.617 29.617 28.603 1.014 RESID 36 (Q): H 7.969 7.969 7.458 0.511 RESID 37 (G): N 107.990 107.990 109.402 -1.412 RESID 37 (G): CA 45.817 45.817 46.224 -0.407 RESID 37 (G): H 8.183 8.183 8.417 -0.234 RESID 38 (K): N 122.006 122.006 116.810 5.196 RESID 38 (K): HA 4.465 4.465 4.479 -0.014 RESID 38 (K): CA 54.404 54.404 57.325 -2.921 RESID 38 (K): CB 34.126 34.126 33.544 0.582 RESID 38 (K): H 8.644 8.644 8.048 0.596 RESID 39 (P): HA 4.705 4.705 4.551 0.154 RESID 39 (P): CA 63.889 63.889 64.113 -0.224 RESID 39 (P): CB 32.917 32.917 31.913 1.004 RESID 40 (M): N 119.492 119.492 120.973 -1.481 RESID 40 (M): HA 4.768 4.768 4.430 0.338 RESID 40 (M): CA 53.101 53.101 55.385 -2.284 RESID 40 (M): CB 30.509 30.509 36.476 -5.967 RESID 40 (M): H 8.782 8.782 8.253 0.529 RESID 41 (F): N 111.715 111.715 119.939 -8.224 RESID 41 (F): HA 5.179 5.179 4.327 0.852 RESID 41 (F): CA 56.816 56.816 57.422 -0.606 RESID 41 (F): CB 41.614 41.614 39.444 2.170 RESID 41 (F): H 8.972 8.972 7.872 1.100 RESID 42 (Y): N 116.245 116.245 126.530 -10.285 RESID 42 (Y): HA 4.863 4.863 4.372 0.491 RESID 42 (Y): CA 56.522 56.522 56.587 -0.065 RESID 42 (Y): CB 41.597 41.597 38.630 2.967 RESID 42 (Y): H 9.607 9.607 8.963 0.644 RESID 43 (V): N 120.036 120.036 125.969 -5.933 RESID 43 (V): HA 4.697 4.697 3.853 0.844 RESID 43 (V): CA 61.821 61.821 62.059 -0.239 RESID 43 (V): CB 33.676 33.676 30.899 2.777 RESID 43 (V): H 8.946 8.946 8.284 0.662 RESID 44 (L): N 128.688 128.688 127.826 0.862 RESID 44 (L): HA 4.807 4.807 4.125 0.682 RESID 44 (L): CA 54.638 54.638 54.447 0.191 RESID 44 (L): CB 40.502 40.502 39.353 1.149 RESID 44 (L): H 8.904 8.904 7.721 1.183 RESID 45 (F): N 115.417 115.417 120.940 -5.523 RESID 45 (F): HA 5.997 5.997 5.575 0.422 RESID 45 (F): CA 55.167 55.167 54.034 1.133 RESID 45 (F): CB 43.712 43.712 42.313 1.399 RESID 45 (F): H 7.680 7.680 7.550 0.130 RESID 46 (E): N 119.543 119.543 122.123 -2.580 RESID 46 (E): HA 5.140 5.140 4.670 0.470 RESID 46 (E): CA 54.955 54.955 54.824 0.131 RESID 46 (E): CB 33.072 33.072 30.287 2.785 RESID 46 (E): H 9.210 9.210 8.826 0.384 RESID 47 (L): N 127.871 127.871 127.440 0.431 RESID 47 (L): HA 5.695 5.695 4.601 1.094 RESID 47 (L): CA 53.073 53.073 54.536 -1.463 RESID 47 (L): CB 47.358 47.358 41.675 5.683 RESID 47 (L): H 9.138 9.138 7.989 1.149 RESID 48 (T): N 121.524 121.524 123.315 -1.791 RESID 48 (T): HA 5.631 5.631 4.555 1.076 RESID 48 (T): CA 61.022 61.022 61.675 -0.653 RESID 48 (T): CB 71.321 71.321 70.346 0.976 RESID 48 (T): H 9.346 9.346 8.359 0.987 RESID 49 (N): N 121.340 121.340 126.011 -4.671 RESID 49 (N): HA 4.899 4.899 4.723 0.176 RESID 49 (N): CA 51.532 51.532 52.520 -0.988 RESID 49 (N): CB 39.518 39.518 37.620 1.898 RESID 49 (N): H 7.464 7.464 9.139 -1.675 RESID 50 (T): N 117.728 117.728 117.319 0.409 RESID 50 (T): HA 4.829 4.829 4.140 0.689 RESID 50 (T): CA 60.820 60.820 64.489 -3.669 RESID 50 (T): CB 67.094 67.094 69.001 -1.907 RESID 50 (T): H 8.412 8.412 8.417 -0.005 RESID 51 (T): N 111.759 111.759 114.582 -2.823 RESID 51 (T): HA 4.811 4.811 4.200 0.611 RESID 51 (T): CA 61.545 61.545 62.440 -0.895 RESID 51 (T): CB 71.102 71.102 70.166 0.936 RESID 51 (T): H 7.893 7.893 8.091 -0.198 RESID 52 (E): N 113.104 113.104 119.122 -6.018 RESID 52 (E): HA 4.293 4.293 4.509 -0.216 RESID 52 (E): CA 55.785 55.785 55.508 0.277 RESID 52 (E): CB 30.000 30.000 30.015 -0.015 RESID 52 (E): H 8.429 8.429 8.520 -0.090 RESID 53 (K): N 117.761 117.761 120.122 -2.361 RESID 53 (K): HA 4.734 4.734 4.589 0.145 RESID 53 (K): CA 54.257 54.257 55.607 -1.350 RESID 53 (K): CB 36.559 36.559 34.517 2.042 RESID 53 (K): H 8.082 8.082 7.479 0.603 RESID 54 (T): N 117.683 117.683 115.725 1.958 RESID 54 (T): HA 4.148 4.148 4.546 -0.398 RESID 54 (T): CA 64.263 64.263 61.723 2.540 RESID 54 (T): H 8.456 8.456 8.323 0.133 RESID 55 (Q): N 120.501 120.501 120.269 0.232 RESID 55 (Q): HA 4.706 4.706 4.133 0.573 RESID 55 (Q): CA 53.329 53.329 56.329 -3.000 RESID 55 (Q): CB 31.772 31.772 29.311 2.461 RESID 55 (Q): H 7.808 7.808 7.957 -0.149 RESID 56 (N): N 119.770 119.770 116.243 3.527 RESID 56 (N): HA 4.758 4.758 4.819 -0.061 RESID 56 (N): CA 54.054 54.054 54.848 -0.794 RESID 56 (N): CB 40.984 40.984 39.169 1.815 RESID 56 (N): H 8.867 8.867 8.389 0.478 RESID 57 (I): N 126.827 126.827 119.261 7.566 RESID 57 (I): HA 3.194 3.194 4.197 -1.003 RESID 57 (I): CA 67.562 67.562 63.771 3.791 RESID 57 (I): CB 37.098 37.098 38.580 -1.482 RESID 57 (I): H 8.527 8.527 7.908 0.619 RESID 58 (Q): N 118.287 118.287 120.985 -2.698 RESID 58 (Q): HA 3.723 3.723 4.245 -0.522 RESID 58 (Q): CA 60.514 60.514 59.290 1.224 RESID 58 (Q): CB 27.790 27.790 28.526 -0.736 RESID 58 (Q): H 7.916 7.916 8.102 -0.186 RESID 59 (L): N 115.970 115.970 118.842 -2.872 RESID 59 (L): HA 3.948 3.948 4.068 -0.120 RESID 59 (L): CA 57.705 57.705 57.474 0.231 RESID 59 (L): CB 41.181 41.181 41.194 -0.013 RESID 59 (L): H 8.114 8.114 8.026 0.088 RESID 60 (M): N 118.876 118.876 115.551 3.325 RESID 60 (M): HA 3.433 3.433 4.198 -0.765 RESID 60 (M): CA 60.831 60.831 58.041 2.790 RESID 60 (M): CB 33.127 33.127 33.237 -0.110 RESID 60 (M): H 7.990 7.990 8.159 -0.169 RESID 61 (I): N 115.402 115.402 121.369 -5.967 RESID 61 (I): HA 3.458 3.458 3.841 -0.383 RESID 61 (I): CA 63.751 63.751 64.300 -0.549 RESID 61 (I): CB 35.812 35.812 36.409 -0.597 RESID 61 (I): H 7.914 7.914 7.800 0.114 RESID 62 (Q): N 114.407 114.407 117.174 -2.767 RESID 62 (Q): HA 4.068 4.068 4.073 -0.005 RESID 62 (Q): CA 57.900 57.900 58.484 -0.584 RESID 62 (Q): CB 28.576 28.576 28.682 -0.106 RESID 62 (Q): H 7.890 7.890 8.348 -0.458 RESID 63 (S): N 112.761 112.761 110.591 2.170 RESID 63 (S): HA 4.107 4.107 4.610 -0.503 RESID 63 (S): CA 61.235 61.235 59.365 1.870 RESID 63 (S): CB 63.320 63.320 63.940 -0.619 RESID 63 (S): H 7.570 7.570 7.742 -0.172 RESID 64 (F): N 117.901 117.901 118.356 -0.455 RESID 64 (F): HA 3.456 3.456 4.574 -1.118 RESID 64 (F): CA 63.826 63.826 58.730 5.096 RESID 64 (F): CB 40.647 40.647 40.401 0.246 RESID 64 (F): H 7.456 7.456 7.627 -0.171 RESID 65 (M): N 117.747 117.747 118.017 -0.270 RESID 65 (M): HA 4.975 4.975 4.718 0.257 RESID 65 (M): CA 54.753 54.753 54.978 -0.225 RESID 65 (M): CB 37.189 37.189 34.055 3.134 RESID 65 (M): H 8.172 8.172 7.801 0.371 RESID 66 (E): N 124.224 124.224 126.918 -2.694 RESID 66 (E): HA 4.351 4.351 4.696 -0.345 RESID 66 (E): CA 54.433 54.433 54.730 -0.297 RESID 66 (E): CB 33.294 33.294 32.510 0.784 RESID 66 (E): H 8.564 8.564 8.551 0.013 RESID 67 (V): N 126.029 126.029 124.689 1.340 RESID 67 (V): HA 4.434 4.434 4.356 0.078 RESID 67 (V): CA 60.792 60.792 61.253 -0.461 RESID 67 (V): CB 33.862 33.862 34.721 -0.859 RESID 67 (V): H 7.974 7.974 8.538 -0.564 RESID 68 (S): N 118.914 118.914 117.551 1.363 RESID 68 (S): HA 5.135 5.135 4.884 0.251 RESID 68 (S): CA 57.455 57.455 58.129 -0.674 RESID 68 (S): CB 67.691 67.691 65.832 1.859 RESID 68 (S): H 8.899 8.899 8.865 0.034 RESID 69 (Q): N 113.036 113.036 118.673 -5.637 RESID 69 (Q): HA 4.610 4.610 3.908 0.702 RESID 69 (Q): CA 56.376 56.376 56.469 -0.093 RESID 69 (Q): CB 35.685 35.685 28.725 6.960 RESID 69 (Q): H 8.287 8.287 8.295 -0.008 RESID 70 (T): N 115.321 115.321 118.624 -3.303 RESID 70 (T): HA 4.510 4.510 4.419 0.091 RESID 70 (T): CA 62.228 62.228 64.023 -1.796 RESID 70 (T): CB 69.190 69.190 69.599 -0.409 RESID 70 (T): H 8.393 8.393 8.402 -0.009 RESID 71 (V): N 124.536 124.536 123.502 1.034 RESID 71 (V): HA 3.983 3.983 4.418 -0.435 RESID 71 (V): CA 61.379 61.379 62.103 -0.724 RESID 71 (V): CB 34.505 34.505 33.045 1.460 RESID 71 (V): H 8.716 8.716 8.101 0.615 RESID 72 (H): HA 4.253 4.253 4.264 -0.011 RESID 72 (H): CA 55.959 55.959 57.471 -1.512 RESID 72 (H): CB 27.537 27.537 29.388 -1.851 RESID 73 (G): N 101.723 101.723 104.394 -2.671 RESID 73 (G): CA 45.529 45.529 44.889 0.640 RESID 73 (G): H 8.407 8.407 8.163 0.244 RESID 74 (K): N 119.652 119.652 119.852 -0.200 RESID 74 (K): HA 4.506 4.506 4.469 0.037 RESID 74 (K): CA 54.335 54.335 55.374 -1.039 RESID 74 (K): CB 35.167 35.167 36.514 -1.347 RESID 74 (K): H 7.594 7.594 7.669 -0.075 RESID 75 (A): N 126.103 126.103 125.902 0.201 RESID 75 (A): HA 4.163 4.163 4.554 -0.391 RESID 75 (A): CA 52.616 52.616 52.712 -0.097 RESID 75 (A): CB 19.103 19.103 19.540 -0.437 RESID 75 (A): H 8.461 8.461 8.540 -0.079 RESID 76 (Q): N 122.907 122.907 118.526 4.381 RESID 76 (Q): HA 4.424 4.424 4.569 -0.145 RESID 76 (Q): CA 54.344 54.344 54.395 -0.051 RESID 76 (Q): CB 31.224 31.224 31.322 -0.098 RESID 76 (Q): H 8.755 8.755 8.059 0.696 RESID 77 (N): N 123.222 123.222 117.694 5.528 RESID 77 (N): HA 4.631 4.631 4.826 -0.195 RESID 77 (N): CA 53.665 53.665 52.264 1.401 RESID 77 (N): CB 37.800 37.800 37.772 0.028 RESID 77 (N): H 8.604 8.604 8.567 0.037 RESID 78 (L): N 120.379 120.379 124.374 -3.995 RESID 78 (L): HA 4.462 4.462 4.367 0.095 RESID 78 (L): CA 54.399 54.399 55.421 -1.022 RESID 78 (L): CB 40.109 40.109 39.736 0.373 RESID 78 (L): H 8.385 8.385 8.545 -0.160 RESID 79 (Q): N 119.736 119.736 120.545 -0.809 RESID 79 (Q): HA 4.351 4.351 4.497 -0.146 RESID 79 (Q): CA 54.189 54.189 54.161 0.028 RESID 79 (Q): CB 30.978 30.978 30.249 0.729 RESID 79 (Q): H 9.012 9.012 7.859 1.153 RESID 80 (Y): N 121.366 121.366 121.047 0.319 RESID 80 (Y): HA 4.407 4.407 4.439 -0.032 RESID 80 (Y): CA 57.706 57.706 59.170 -1.464 RESID 80 (Y): CB 39.071 39.071 39.082 -0.011 RESID 80 (Y): H 8.108 8.108 8.540 -0.432 RESID 81 (A): N 130.881 130.881 130.890 -0.009 RESID 81 (A): HA 4.293 4.293 4.313 -0.020 RESID 81 (A): CA 50.563 50.563 50.669 -0.106 RESID 81 (A): CB 20.178 20.178 17.537 2.641 RESID 81 (A): H 7.087 7.087 7.590 -0.503 RESID 82 (V): N 121.155 121.155 123.240 -2.085 RESID 82 (V): HA 3.621 3.621 4.237 -0.616 RESID 82 (V): CA 63.290 63.290 63.895 -0.605 RESID 82 (V): CB 31.566 31.566 33.006 -1.440 RESID 82 (V): H 8.741 8.741 7.940 0.801 RESID 83 (L): N 126.312 126.312 122.066 4.246 RESID 83 (L): HA 4.675 4.675 4.938 -0.263 RESID 83 (L): CA 53.754 53.754 54.229 -0.475 RESID 83 (L): CB 45.358 45.358 44.033 1.325 RESID 83 (L): H 8.186 8.186 8.171 0.015 RESID 84 (T): N 111.971 111.971 109.978 1.993 RESID 84 (T): HA 4.271 4.271 4.335 -0.064 RESID 84 (T): CA 61.429 61.429 63.501 -2.072 RESID 84 (T): CB 69.548 69.548 69.298 0.250 RESID 84 (T): H 8.562 8.562 8.792 -0.230 RESID 85 (D): N 120.660 120.660 119.497 1.163 RESID 85 (D): HA 4.423 4.423 4.769 -0.346 RESID 85 (D): CA 53.912 53.912 53.867 0.045 RESID 85 (D): CB 41.526 41.526 42.589 -1.063 RESID 85 (D): H 8.230 8.230 7.965 0.265 RESID 86 (S): N 111.879 111.879 115.256 -3.377 RESID 86 (S): HA 4.760 4.760 4.856 -0.096 RESID 86 (S): CA 55.841 55.841 56.254 -0.413 RESID 86 (S): CB 65.439 65.439 65.646 -0.207 RESID 86 (S): H 8.491 8.491 8.321 0.170 RESID 87 (P): HA 4.264 4.264 4.397 -0.133 RESID 87 (P): CA 63.136 63.136 63.938 -0.802 RESID 87 (P): CB 31.420 31.420 32.037 -0.617 RESID 88 (F): N 114.380 114.380 118.028 -3.648 RESID 88 (F): HA 4.850 4.850 4.525 0.325 RESID 88 (F): CA 55.237 55.237 56.998 -1.761 RESID 88 (F): CB 38.836 38.836 37.644 1.192 RESID 88 (F): H 7.530 7.530 7.889 -0.359 RESID 89 (Q): N 120.034 120.034 120.114 -0.080 RESID 89 (Q): HA 3.508 3.508 4.256 -0.748 RESID 89 (Q): CA 59.421 59.421 58.045 1.376 RESID 89 (Q): CB 29.214 29.214 28.984 0.230 RESID 89 (Q): H 7.159 7.159 8.032 -0.873 RESID 90 (D): N 113.912 113.912 120.415 -6.503 RESID 90 (D): HA 4.191 4.191 4.383 -0.192 RESID 90 (D): CA 56.751 56.751 57.495 -0.744 RESID 90 (D): CB 39.127 39.127 40.500 -1.373 RESID 90 (D): H 8.613 8.613 8.107 0.506 RESID 91 (K): N 117.511 117.511 118.851 -1.340 RESID 91 (K): HA 4.037 4.037 4.016 0.021 RESID 91 (K): CA 58.560 58.560 58.935 -0.375 RESID 91 (K): CB 34.402 34.402 31.965 2.438 RESID 91 (K): H 7.255 7.255 8.474 -1.219 RESID 92 (L): N 120.101 120.101 119.791 0.310 RESID 92 (L): HA 4.192 4.192 4.222 -0.030 RESID 92 (L): CA 57.164 57.164 57.013 0.151 RESID 92 (L): CB 42.008 42.008 41.600 0.408 RESID 92 (L): H 8.073 8.073 7.849 0.224 RESID 93 (D): N 119.083 119.083 118.339 0.744 RESID 93 (D): HA 4.303 4.303 4.565 -0.262 RESID 93 (D): CA 56.796 56.796 55.707 1.089 RESID 93 (D): CB 40.124 40.124 40.762 -0.638 RESID 93 (D): H 8.623 8.623 8.120 0.503 RESID 94 (R): N 114.229 114.229 118.718 -4.489 RESID 94 (R): HA 4.255 4.255 4.300 -0.045 RESID 94 (R): CA 56.670 56.670 56.929 -0.259 RESID 94 (R): CB 29.763 29.763 30.307 -0.544 RESID 94 (R): H 7.090 7.090 7.527 -0.437 RESID 95 (L): N 114.999 114.999 119.032 -4.033 RESID 95 (L): HA 3.867 3.867 4.087 -0.220 RESID 95 (L): CA 57.695 57.695 57.304 0.391 RESID 95 (L): CB 41.667 41.667 41.383 0.284 RESID 95 (L): H 7.586 7.586 7.395 0.191 RESID 96 (A): N 114.369 114.369 116.798 -2.429 RESID 96 (A): HA 4.337 4.337 4.447 -0.110 RESID 96 (A): CA 51.941 51.941 51.245 0.696 RESID 96 (A): CB 19.587 19.587 18.925 0.662 RESID 96 (A): H 6.963 6.963 7.607 -0.644 RESID 97 (D): N 118.557 118.557 119.017 -0.460 RESID 97 (D): HA 4.720 4.720 4.885 -0.165 RESID 97 (D): CA 53.723 53.723 52.885 0.839 RESID 97 (D): CB 42.898 42.898 44.428 -1.530 RESID 97 (D): H 7.640 7.640 8.270 -0.630 RESID 98 (E): N 115.138 115.138 117.402 -2.264 RESID 98 (E): HA 4.932 4.932 4.818 0.114 RESID 98 (E): CA 54.499 54.499 56.166 -1.667 RESID 98 (E): CB 31.990 31.990 31.574 0.416 RESID 98 (E): H 8.202 8.202 8.441 -0.239 RESID 99 (I): N 117.154 117.154 116.180 0.974 RESID 99 (I): HA 4.581 4.581 4.548 0.033 RESID 99 (I): CA 58.233 58.233 58.752 -0.519 RESID 99 (I): CB 41.741 41.741 40.529 1.212 RESID 99 (I): H 9.169 9.169 7.696 1.473 RESID 100 (N): N 128.798 128.798 118.644 10.154 RESID 100 (N): HA 4.769 4.769 5.157 -0.388 RESID 100 (N): CA 52.778 52.778 50.402 2.376 RESID 100 (N): CB 37.750 37.750 39.477 -1.726 RESID 100 (N): H 9.529 9.529 8.629 0.900 RESID 101 (P): HA 3.880 3.880 4.907 -1.027 RESID 101 (P): CA 64.788 64.788 63.199 1.589 RESID 101 (P): CB 31.572 31.572 30.869 0.703 RESID 102 (G): N 113.286 113.286 114.543 -1.257 RESID 102 (G): CA 45.541 45.541 44.850 0.691 RESID 102 (G): H 9.296 9.296 8.351 0.945 RESID 103 (E): N 121.918 121.918 120.220 1.698 RESID 103 (E): HA 4.334 4.334 4.761 -0.427 RESID 103 (E): CA 56.048 56.048 54.506 1.542 RESID 103 (E): CB 32.046 32.046 31.999 0.047 RESID 103 (E): H 7.990 7.990 7.903 0.087 RESID 104 (T): N 117.994 117.994 119.073 -1.079 RESID 104 (T): HA 5.633 5.633 4.585 1.048 RESID 104 (T): CA 61.439 61.439 62.285 -0.846 RESID 104 (T): CB 70.799 70.799 68.156 2.643 RESID 104 (T): H 8.274 8.274 8.507 -0.233 RESID 105 (I): N 121.147 121.147 121.159 -0.012 RESID 105 (I): HA 4.661 4.661 4.607 0.054 RESID 105 (I): CA 57.957 57.957 58.907 -0.950 RESID 105 (I): CB 43.159 43.159 41.000 2.159 RESID 105 (I): H 9.287 9.287 8.020 1.267 RESID 106 (Q): N 120.172 120.172 118.423 1.749 RESID 106 (Q): HA 5.051 5.051 4.743 0.308 RESID 106 (Q): CA 54.356 54.356 54.727 -0.371 RESID 106 (Q): CB 29.428 29.428 32.312 -2.884 RESID 106 (Q): H 8.187 8.187 8.226 -0.039 RESID 107 (G): N 107.295 107.295 106.578 0.717 RESID 107 (G): CA 43.450 43.450 45.844 -2.394 RESID 107 (G): H 7.603 7.603 7.989 -0.386 RESID 108 (A): N 118.777 118.777 119.608 -0.831 RESID 108 (A): HA 5.381 5.381 4.204 1.177 RESID 108 (A): CA 50.255 50.255 51.713 -1.458 RESID 108 (A): CB 23.229 23.229 21.297 1.932 RESID 108 (A): H 7.070 7.070 7.937 -0.867 RESID 109 (Y): N 119.503 119.503 118.458 1.045 RESID 109 (Y): HA 4.974 4.974 4.804 0.170 RESID 109 (Y): CA 53.835 53.835 56.602 -2.767 RESID 109 (Y): CB 43.864 43.864 40.956 2.908 RESID 109 (Y): H 8.826 8.826 8.326 0.500 RESID 110 (P): HA 4.698 4.698 4.804 -0.106 RESID 110 (P): CA 59.900 59.900 62.436 -2.536 RESID 110 (P): CB 32.590 32.590 32.412 0.178 RESID 111 (Y): N 121.125 121.125 119.412 1.713 RESID 111 (Y): HA 4.635 4.635 5.120 -0.485 RESID 111 (Y): CA 56.766 56.766 56.217 0.549 RESID 111 (Y): CB 41.651 41.651 42.359 -0.708 RESID 111 (Y): H 8.549 8.549 7.734 0.815 RESID 112 (E): N 120.209 120.209 122.164 -1.955 RESID 112 (E): HA 4.053 4.053 4.199 -0.146 RESID 112 (E): CA 55.527 55.527 57.455 -1.927 RESID 112 (E): CB 30.690 30.690 29.706 0.984 RESID 112 (E): H 8.684 8.684 8.766 -0.082 RESID 113 (F): N 120.239 120.239 125.033 -4.794 RESID 113 (F): HA 4.184 4.184 4.566 -0.382 RESID 113 (F): CA 61.112 61.112 57.927 3.185 RESID 113 (F): CB 39.856 39.856 39.180 0.676 RESID 113 (F): H 7.304 7.304 8.316 -1.012 RESID 114 (I): N 118.751 118.751 120.167 -1.416 RESID 114 (I): HA 4.056 4.056 3.616 0.440 RESID 114 (I): CA 64.556 64.556 64.331 0.225 RESID 114 (I): CB 37.905 37.905 37.537 0.368 RESID 114 (I): H 8.087 8.087 7.943 0.144 RESID 115 (N): N 114.845 114.845 117.865 -3.020 RESID 115 (N): HA 4.717 4.717 4.736 -0.019 RESID 115 (N): CA 52.000 52.000 52.626 -0.626 RESID 115 (N): CB 40.457 40.457 37.522 2.935 RESID 115 (N): H 8.469 8.469 8.219 0.250 RESID 116 (E): N 125.239 125.239 119.264 5.975 RESID 116 (E): HA 2.482 2.482 3.532 -1.050 RESID 116 (E): CA 57.294 57.294 58.472 -1.178 RESID 116 (E): CB 29.030 29.030 29.223 -0.193 RESID 116 (E): H 9.265 9.265 7.664 1.601 RESID 117 (N): N 115.333 115.333 114.853 0.480 RESID 117 (N): HA 4.607 4.607 4.597 0.010 RESID 117 (N): CA 53.084 53.084 53.635 -0.551 RESID 117 (N): CB 39.189 39.189 38.820 0.369 RESID 117 (N): H 8.177 8.177 8.385 -0.208 RESID 118 (K): N 118.115 118.115 120.235 -2.120 RESID 118 (K): HA 4.720 4.720 4.685 0.035 RESID 118 (K): CA 52.858 52.858 52.816 0.042 RESID 118 (K): CB 34.130 34.130 32.767 1.363 RESID 118 (K): H 7.131 7.131 7.874 -0.743 RESID 119 (P): HA 4.374 4.374 4.186 0.188 RESID 119 (P): CA 62.414 62.414 62.116 0.298 RESID 119 (P): CB 33.189 33.189 32.200 0.989 RESID 120 (V): N 121.881 121.881 122.109 -0.228 RESID 120 (V): HA 4.128 4.128 3.842 0.286 RESID 120 (V): CA 61.730 61.730 61.027 0.703 RESID 120 (V): CB 33.590 33.590 31.128 2.462 RESID 120 (V): H 8.969 8.969 7.744 1.225 RESID 121 (H): N 124.718 124.718 128.529 -3.811 RESID 121 (H): HA 4.813 4.813 4.276 0.537 RESID 121 (H): CA 55.260 55.260 55.455 -0.195 RESID 121 (H): CB 30.080 30.080 28.073 2.007 RESID 121 (H): H 8.936 8.936 8.384 0.552 RESID 122 (F): N 124.491 124.491 126.014 -1.523 RESID 122 (F): HA 4.387 4.387 4.225 0.162 RESID 122 (F): CA 56.676 56.676 56.793 -0.117 RESID 122 (F): CB 41.204 41.204 37.935 3.269 RESID 122 (F): H 8.926 8.926 8.062 0.864 RESID 123 (K): N 120.406 120.406 123.570 -3.164 RESID 123 (K): HA 4.491 4.491 4.875 -0.384 RESID 123 (K): CA 54.386 54.386 54.629 -0.243 RESID 123 (K): CB 35.798 35.798 35.392 0.406 RESID 123 (K): H 8.355 8.355 7.725 0.630 RESID 124 (F): N 120.066 120.066 123.840 -3.774 RESID 124 (F): HA 5.526 5.526 4.924 0.602 RESID 124 (F): CA 56.522 56.522 57.425 -0.903 RESID 124 (F): CB 41.736 41.736 38.891 2.845 RESID 124 (F): H 8.202 8.202 8.916 -0.714 RESID 125 (R): N 120.944 120.944 123.289 -2.345 RESID 125 (R): HA 4.653 4.653 4.365 0.288 RESID 125 (R): CA 55.400 55.400 57.092 -1.692 RESID 125 (R): CB 33.254 33.254 32.013 1.241 RESID 125 (R): H 8.873 8.873 8.155 0.718 RESID 126 (D): N 110.695 110.695 117.393 -6.698 RESID 126 (D): HA 4.677 4.677 4.393 0.284 RESID 126 (D): H 8.204 8.204 8.298 -0.094 RESID 127 (R): HA 4.349 4.349 4.401 -0.052 RESID 127 (R): CA 54.368 54.368 55.824 -1.456 RESID 127 (R): CB 31.812 31.812 30.855 0.957 RESID 130 (S): N 111.054 111.054 115.332 -4.278 RESID 130 (S): HA 4.112 4.112 4.508 -0.396 RESID 130 (S): CA 58.364 58.364 59.407 -1.043 RESID 130 (S): CB 63.493 63.493 65.238 -1.745 RESID 130 (S): H 7.687 7.687 8.213 -0.526 RESID 131 (L): HA 4.352 4.352 3.782 0.570 RESID 131 (L): CA 54.468 54.468 56.889 -2.421 RESID 131 (L): CB 41.982 41.982 40.256 1.726 RESID 132 (D): N 119.611 119.611 120.494 -0.883 RESID 132 (D): HA 4.545 4.545 4.581 -0.036 RESID 132 (D): CA 54.078 54.078 54.787 -0.709 RESID 132 (D): CB 42.334 42.334 41.697 0.637 RESID 132 (D): H 8.098 8.098 8.115 -0.017 RESID 133 (E): HA 4.373 4.373 4.243 0.130 RESID 133 (E): CA 54.400 54.400 56.274 -1.874 RESID 133 (E): CB 29.351 29.351 29.445 -0.094 RESID 134 (P): HA 4.324 4.324 4.367 -0.043 RESID 134 (P): CA 63.209 63.209 62.982 0.227 RESID 134 (P): CB 32.108 32.108 32.475 -0.367 RESID 135 (I): N 118.841 118.841 118.127 0.714 RESID 135 (I): HA 3.940 3.940 4.271 -0.331 RESID 135 (I): CA 61.885 61.885 61.086 0.799 RESID 135 (I): CB 39.231 39.231 39.854 -0.623 RESID 135 (I): H 8.616 8.616 8.226 0.390 RESID 136 (A): N 116.964 116.964 122.471 -5.507 RESID 136 (A): HA 4.489 4.489 4.618 -0.129 RESID 136 (A): CA 51.399 51.399 51.358 0.041 RESID 136 (A): CB 23.733 23.733 20.544 3.189 RESID 136 (A): H 7.498 7.498 7.478 0.020 RESID 137 (S): N 111.352 111.352 116.093 -4.741 RESID 137 (S): HA 5.311 5.311 5.546 -0.235 RESID 137 (S): CA 57.052 57.052 57.662 -0.610 RESID 137 (S): CB 66.300 66.300 66.068 0.232 RESID 137 (S): H 8.301 8.301 8.433 -0.132 RESID 138 (E): N 120.270 120.270 122.388 -2.118 RESID 138 (E): HA 4.471 4.471 4.486 -0.015 RESID 138 (E): CA 56.529 56.529 56.776 -0.248 RESID 138 (E): CB 34.325 34.325 32.335 1.990 RESID 138 (E): H 9.008 9.008 8.546 0.462 RESID 139 (E): N 124.822 124.822 124.610 0.212 RESID 139 (E): HA 5.147 5.147 4.476 0.671 RESID 139 (E): CA 54.777 54.777 56.255 -1.478 RESID 139 (E): CB 30.980 30.980 30.464 0.516 RESID 139 (E): H 8.647 8.647 8.554 0.093 RESID 140 (I): N 124.822 124.822 124.476 0.346 RESID 140 (I): HA 4.233 4.233 4.374 -0.141 RESID 140 (I): CA 61.156 61.156 60.493 0.663 RESID 140 (I): CB 41.994 41.994 42.199 -0.205 RESID 140 (I): H 9.209 9.209 7.877 1.332 RESID 141 (T): N 124.142 124.142 121.774 2.368 RESID 141 (T): HA 4.241 4.241 4.490 -0.249 RESID 141 (T): CA 62.843 62.843 61.435 1.408 RESID 141 (T): CB 68.621 68.621 68.421 0.200 RESID 141 (T): H 8.659 8.659 8.376 0.283 RESID 142 (I): N 129.932 129.932 127.692 2.240 RESID 142 (I): HA 3.894 3.894 4.388 -0.494 RESID 142 (I): CA 61.555 61.555 61.273 0.282 RESID 142 (I): CB 37.917 37.917 38.906 -0.989 RESID 142 (I): H 8.761 8.761 8.383 0.378 N HA C CA CB H RESID 3 (E): -2.354 -0.194 ----- 0.547 -0.796 0.160 RESID 4 (V): -0.633 -0.168 ----- -0.701 0.820 -0.115 RESID 5 (L): 0.389 0.119 ----- -0.642 0.519 0.201 RESID 6 (A): 3.043 0.072 ----- -1.782 0.363 -0.191 RESID 7 (T): 6.172 -0.166 ----- -0.227 0.379 0.391 RESID 8 (S): -0.381 -0.253 ----- 0.710 0.575 -0.493 RESID 9 (I): -0.913 0.024 ----- -0.722 1.683 0.228 RESID 10 (G): 1.310 ----- ----- 0.923 ----- -0.004 RESID 11 (T): -3.354 -0.181 ----- -1.216 1.688 0.536 RESID 12 (Y): -7.160 -0.018 ----- 0.283 2.338 -0.394 RESID 13 (E): -1.414 -0.115 ----- -1.410 0.833 -0.306 RESID 14 (N): 4.918 -0.361 ----- 0.407 -0.218 0.471 RESID 15 (R): -4.203 -0.196 ----- -0.648 -1.076 -0.006 RESID 16 (T): -1.937 0.424 ----- -0.308 -1.032 -0.735 RESID 17 (L): 2.052 -0.248 ----- 0.259 1.736 0.917 RESID 18 (L): 0.725 0.305 ----- 0.553 -0.675 0.542 RESID 19 (V): -1.385 0.289 ----- 0.287 0.521 0.474 RESID 20 (P): ----- -0.429 ----- 1.922 -0.470 ----- RESID 21 (D): ----- -0.455 ----- -0.567 -0.296 ----- RESID 22 (G): 0.964 ----- ----- 2.624 ----- -0.301 RESID 23 (R): -5.712 0.762 ----- -3.066 2.650 -0.082 RESID 24 (L): 2.905 0.486 ----- -0.351 0.729 0.923 RESID 25 (A): 7.398 0.861 ----- -1.527 -0.009 1.236 RESID 26 (L): -0.706 0.054 ----- 0.617 0.349 0.303 RESID 27 (T): 0.229 -0.349 ----- 0.983 -1.334 0.099 RESID 28 (A): -3.847 -0.032 ----- 0.858 2.737 -0.051 RESID 29 (L): -6.378 1.112 ----- -1.367 1.448 -0.201 RESID 30 (H): -4.099 0.321 ----- -0.473 1.647 0.314 RESID 31 (K): 3.423 0.479 ----- 2.525 0.019 0.830 RESID 32 (G): 2.985 ----- ----- 1.293 ----- 0.720 RESID 33 (K): -1.311 0.643 ----- -1.325 1.457 -0.521 RESID 34 (D): -1.123 -0.269 ----- -0.894 -1.229 0.811 RESID 35 (Y): -2.776 0.188 ----- -0.213 -0.203 1.084 RESID 36 (Q): 1.014 -0.282 ----- -1.116 1.014 0.511 RESID 37 (G): -1.412 ----- ----- -0.407 ----- -0.234 RESID 38 (K): 5.196 -0.014 ----- -2.921 0.582 0.596 RESID 39 (P): ----- 0.154 ----- -0.224 1.004 ----- RESID 40 (M): -1.481 0.338 ----- -2.284 -5.967 0.529 RESID 41 (F): -8.224 0.852 ----- -0.606 2.170 1.100 RESID 42 (Y): -10.285 0.491 ----- -0.065 2.967 0.644 RESID 43 (V): -5.933 0.844 ----- -0.239 2.777 0.662 RESID 44 (L): 0.862 0.682 ----- 0.191 1.149 1.183 RESID 45 (F): -5.523 0.422 ----- 1.133 1.399 0.130 RESID 46 (E): -2.580 0.470 ----- 0.131 2.785 0.384 RESID 47 (L): 0.431 1.094 ----- -1.463 5.683 1.149 RESID 48 (T): -1.791 1.076 ----- -0.653 0.976 0.987 RESID 49 (N): -4.671 0.176 ----- -0.988 1.898 -1.675 RESID 50 (T): 0.409 0.689 ----- -3.669 -1.907 -0.005 RESID 51 (T): -2.823 0.611 ----- -0.895 0.936 -0.198 RESID 52 (E): -6.018 -0.216 ----- 0.277 -0.015 -0.090 RESID 53 (K): -2.361 0.145 ----- -1.350 2.042 0.603 RESID 54 (T): 1.958 -0.398 ----- 2.540 ----- 0.133 RESID 55 (Q): 0.232 0.573 ----- -3.000 2.461 -0.149 RESID 56 (N): 3.527 -0.061 ----- -0.794 1.815 0.478 RESID 57 (I): 7.566 -1.003 ----- 3.791 -1.482 0.619 RESID 58 (Q): -2.698 -0.522 ----- 1.224 -0.736 -0.186 RESID 59 (L): -2.872 -0.120 ----- 0.231 -0.013 0.088 RESID 60 (M): 3.325 -0.765 ----- 2.790 -0.110 -0.169 RESID 61 (I): -5.967 -0.383 ----- -0.549 -0.597 0.114 RESID 62 (Q): -2.767 -0.005 ----- -0.584 -0.106 -0.458 RESID 63 (S): 2.170 -0.503 ----- 1.870 -0.619 -0.172 RESID 64 (F): -0.455 -1.118 ----- 5.096 0.246 -0.171 RESID 65 (M): -0.270 0.257 ----- -0.225 3.134 0.371 RESID 66 (E): -2.694 -0.345 ----- -0.297 0.784 0.013 RESID 67 (V): 1.340 0.078 ----- -0.461 -0.859 -0.564 RESID 68 (S): 1.363 0.251 ----- -0.674 1.859 0.034 RESID 69 (Q): -5.637 0.702 ----- -0.093 6.960 -0.008 RESID 70 (T): -3.303 0.091 ----- -1.796 -0.409 -0.009 RESID 71 (V): 1.034 -0.435 ----- -0.724 1.460 0.615 RESID 72 (H): ----- -0.011 ----- -1.512 -1.851 ----- RESID 73 (G): -2.671 ----- ----- 0.640 ----- 0.244 RESID 74 (K): -0.200 0.037 ----- -1.039 -1.347 -0.075 RESID 75 (A): 0.201 -0.391 ----- -0.097 -0.437 -0.079 RESID 76 (Q): 4.381 -0.145 ----- -0.051 -0.098 0.696 RESID 77 (N): 5.528 -0.195 ----- 1.401 0.028 0.037 RESID 78 (L): -3.995 0.095 ----- -1.022 0.373 -0.160 RESID 79 (Q): -0.809 -0.146 ----- 0.028 0.729 1.153 RESID 80 (Y): 0.319 -0.032 ----- -1.464 -0.011 -0.432 RESID 81 (A): -0.009 -0.020 ----- -0.106 2.641 -0.503 RESID 82 (V): -2.085 -0.616 ----- -0.605 -1.440 0.801 RESID 83 (L): 4.246 -0.263 ----- -0.475 1.325 0.015 RESID 84 (T): 1.993 -0.064 ----- -2.072 0.250 -0.230 RESID 85 (D): 1.163 -0.346 ----- 0.045 -1.063 0.265 RESID 86 (S): -3.377 -0.096 ----- -0.413 -0.207 0.170 RESID 87 (P): ----- -0.133 ----- -0.802 -0.617 ----- RESID 88 (F): -3.648 0.325 ----- -1.761 1.192 -0.359 RESID 89 (Q): -0.080 -0.748 ----- 1.376 0.230 -0.873 RESID 90 (D): -6.503 -0.192 ----- -0.744 -1.373 0.506 RESID 91 (K): -1.340 0.021 ----- -0.375 2.438 -1.219 RESID 92 (L): 0.310 -0.030 ----- 0.151 0.408 0.224 RESID 93 (D): 0.744 -0.262 ----- 1.089 -0.638 0.503 RESID 94 (R): -4.489 -0.045 ----- -0.259 -0.544 -0.437 RESID 95 (L): -4.033 -0.220 ----- 0.391 0.284 0.191 RESID 96 (A): -2.429 -0.110 ----- 0.696 0.662 -0.644 RESID 97 (D): -0.460 -0.165 ----- 0.839 -1.530 -0.630 RESID 98 (E): -2.264 0.114 ----- -1.667 0.416 -0.239 RESID 99 (I): 0.974 0.033 ----- -0.519 1.212 1.473 RESID 100 (N): 10.154 -0.388 ----- 2.376 -1.726 0.900 RESID 101 (P): ----- -1.027 ----- 1.589 0.703 ----- RESID 102 (G): -1.257 ----- ----- 0.691 ----- 0.945 RESID 103 (E): 1.698 -0.427 ----- 1.542 0.047 0.087 RESID 104 (T): -1.079 1.048 ----- -0.846 2.643 -0.233 RESID 105 (I): -0.012 0.054 ----- -0.950 2.159 1.267 RESID 106 (Q): 1.749 0.308 ----- -0.371 -2.884 -0.039 RESID 107 (G): 0.717 ----- ----- -2.394 ----- -0.386 RESID 108 (A): -0.831 1.177 ----- -1.458 1.932 -0.867 RESID 109 (Y): 1.045 0.170 ----- -2.767 2.908 0.500 RESID 110 (P): ----- -0.106 ----- -2.536 0.178 ----- RESID 111 (Y): 1.713 -0.485 ----- 0.549 -0.708 0.815 RESID 112 (E): -1.955 -0.146 ----- -1.927 0.984 -0.082 RESID 113 (F): -4.794 -0.382 ----- 3.185 0.676 -1.012 RESID 114 (I): -1.416 0.440 ----- 0.225 0.368 0.144 RESID 115 (N): -3.020 -0.019 ----- -0.626 2.935 0.250 RESID 116 (E): 5.975 -1.050 ----- -1.178 -0.193 1.601 RESID 117 (N): 0.480 0.010 ----- -0.551 0.369 -0.208 RESID 118 (K): -2.120 0.035 ----- 0.042 1.363 -0.743 RESID 119 (P): ----- 0.188 ----- 0.298 0.989 ----- RESID 120 (V): -0.228 0.286 ----- 0.703 2.462 1.225 RESID 121 (H): -3.811 0.537 ----- -0.195 2.007 0.552 RESID 122 (F): -1.523 0.162 ----- -0.117 3.269 0.864 RESID 123 (K): -3.164 -0.384 ----- -0.243 0.406 0.630 RESID 124 (F): -3.774 0.602 ----- -0.903 2.845 -0.714 RESID 125 (R): -2.345 0.288 ----- -1.692 1.241 0.718 RESID 126 (D): -6.698 0.284 ----- ----- ----- -0.094 RESID 127 (R): ----- -0.052 ----- -1.456 0.957 ----- RESID 130 (S): -4.278 -0.396 ----- -1.043 -1.745 -0.526 RESID 131 (L): ----- 0.570 ----- -2.421 1.726 ----- RESID 132 (D): -0.883 -0.036 ----- -0.709 0.637 -0.017 RESID 133 (E): ----- 0.130 ----- -1.874 -0.094 ----- RESID 134 (P): ----- -0.043 ----- 0.227 -0.367 ----- RESID 135 (I): 0.714 -0.331 ----- 0.799 -0.623 0.390 RESID 136 (A): -5.507 -0.129 ----- 0.041 3.189 0.020 RESID 137 (S): -4.741 -0.235 ----- -0.610 0.232 -0.132 RESID 138 (E): -2.118 -0.015 ----- -0.248 1.990 0.462 RESID 139 (E): 0.212 0.671 ----- -1.478 0.516 0.093 RESID 140 (I): 0.346 -0.141 ----- 0.663 -0.205 1.332 RESID 141 (T): 2.368 -0.249 ----- 1.408 0.200 0.283 RESID 142 (I): 2.240 -0.494 ----- 0.282 -0.989 0.378 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 126 Average Difference: 0.851 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 132 Average Difference: -0.022 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.373 ppm Count: 138 Average Difference: 0.229 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 130 Average Difference: -0.621 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 126 Average Difference: -0.179 +/- 0.584 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.495 4.495 4.652 -0.157 RESID 2 (D): CA 54.610 54.610 54.471 0.139 RESID 2 (D): CB 41.142 41.142 41.334 -0.192 RESID 3 (E): N 120.353 120.353 120.701 -0.348 RESID 3 (E): HA 4.120 4.120 4.143 -0.023 RESID 3 (E): CA 56.797 56.797 56.502 0.295 RESID 3 (E): CB 30.364 30.364 29.701 0.663 RESID 3 (E): H 8.438 8.438 8.177 0.261 RESID 4 (V): N 120.733 120.733 117.972 2.761 RESID 4 (V): HA 3.930 3.930 4.005 -0.075 RESID 4 (V): CA 62.266 62.266 62.858 -0.592 RESID 4 (V): CB 32.737 32.737 32.371 0.366 RESID 4 (V): H 8.157 8.157 7.889 0.268 RESID 5 (L): N 125.359 125.359 120.141 5.218 RESID 5 (L): HA 4.253 4.253 4.629 -0.376 RESID 5 (L): CA 54.692 54.692 53.775 0.917 RESID 5 (L): CB 42.510 42.510 43.155 -0.645 RESID 5 (L): H 8.214 8.214 7.905 0.309 RESID 6 (A): N 124.193 124.193 122.758 1.435 RESID 6 (A): HA 4.239 4.239 4.277 -0.038 RESID 6 (A): CA 52.477 52.477 53.319 -0.842 RESID 6 (A): CB 19.385 19.385 17.321 2.064 RESID 6 (A): H 8.256 8.256 8.431 -0.175 RESID 7 (T): N 111.422 111.422 114.308 -2.886 RESID 7 (T): HA 4.218 4.218 3.998 0.220 RESID 7 (T): CA 61.477 61.477 63.127 -1.650 RESID 7 (T): CB 69.698 69.698 66.466 3.232 RESID 7 (T): H 7.925 7.925 8.192 -0.267 RESID 8 (S): N 116.615 116.615 115.093 1.522 RESID 8 (S): HA 4.415 4.415 4.525 -0.110 RESID 8 (S): CA 58.044 58.044 58.291 -0.247 RESID 8 (S): CB 63.794 63.794 63.216 0.578 RESID 8 (S): H 8.149 8.149 7.909 0.240 RESID 9 (I): N 120.442 120.442 120.459 -0.017 RESID 9 (I): HA 4.077 4.077 4.245 -0.168 RESID 9 (I): CA 61.296 61.296 61.379 -0.083 RESID 9 (I): CB 39.032 39.032 37.472 1.560 RESID 9 (I): H 8.089 8.089 7.577 0.512 RESID 10 (G): N 108.657 108.657 108.803 -0.146 RESID 10 (G): CA 45.422 45.422 45.356 0.066 RESID 10 (G): H 8.076 8.076 8.265 -0.189 RESID 11 (T): N 110.380 110.380 111.050 -0.670 RESID 11 (T): HA 4.481 4.481 4.535 -0.054 RESID 11 (T): CA 60.114 60.114 60.868 -0.755 RESID 11 (T): CB 72.694 72.694 71.752 0.942 RESID 11 (T): H 8.485 8.485 7.731 0.754 RESID 12 (Y): N 121.121 121.121 123.171 -2.050 RESID 12 (Y): HA 5.113 5.113 5.262 -0.149 RESID 12 (Y): CA 56.585 56.585 57.294 -0.709 RESID 12 (Y): CB 41.380 41.380 40.355 1.025 RESID 12 (Y): H 8.371 8.371 8.460 -0.089 RESID 13 (E): N 123.546 123.546 125.587 -2.041 RESID 13 (E): HA 3.980 3.980 4.198 -0.218 RESID 13 (E): CA 54.655 54.655 55.571 -0.916 RESID 13 (E): CB 32.322 32.322 31.663 0.659 RESID 13 (E): H 7.606 7.606 8.213 -0.607 RESID 14 (N): N 122.345 122.345 117.153 5.192 RESID 14 (N): HA 4.042 4.042 4.297 -0.255 RESID 14 (N): CA 54.164 54.164 54.079 0.085 RESID 14 (N): CB 37.106 37.106 36.940 0.166 RESID 14 (N): H 9.101 9.101 8.632 0.469 RESID 15 (R): N 109.965 109.965 113.336 -3.371 RESID 15 (R): HA 3.663 3.663 3.894 -0.231 RESID 15 (R): CA 56.613 56.613 56.561 0.052 RESID 15 (R): CB 27.468 27.468 28.432 -0.964 RESID 15 (R): H 8.341 8.341 8.300 0.041 RESID 16 (T): N 111.186 111.186 110.151 1.035 RESID 16 (T): HA 4.854 4.854 4.515 0.339 RESID 16 (T): CA 61.606 61.606 61.568 0.038 RESID 16 (T): CB 70.614 70.614 71.774 -1.160 RESID 16 (T): H 6.798 6.798 7.358 -0.560 RESID 17 (L): N 130.576 130.576 125.813 4.763 RESID 17 (L): HA 4.786 4.786 5.270 -0.484 RESID 17 (L): CA 53.360 53.360 53.684 -0.323 RESID 17 (L): CB 45.303 45.303 46.106 -0.803 RESID 17 (L): H 9.474 9.474 8.720 0.754 RESID 18 (L): N 128.353 128.353 125.413 2.940 RESID 18 (L): HA 4.814 4.814 4.687 0.127 RESID 18 (L): CA 54.527 54.527 53.841 0.686 RESID 18 (L): CB 44.038 44.038 45.770 -1.732 RESID 18 (L): H 8.818 8.818 8.745 0.073 RESID 19 (V): N 117.630 117.630 120.049 -2.419 RESID 19 (V): HA 4.723 4.723 4.699 0.024 RESID 19 (V): CA 58.097 58.097 60.315 -2.217 RESID 19 (V): CB 33.060 33.060 33.442 -0.382 RESID 19 (V): H 8.453 8.453 7.819 0.634 RESID 20 (P): HA 4.052 4.052 4.436 -0.384 RESID 20 (P): CA 66.244 66.244 64.081 2.163 RESID 20 (P): CB 31.738 31.738 32.164 -0.426 RESID 21 (D): HA 4.315 4.315 4.771 -0.456 RESID 21 (D): CA 54.850 54.850 55.211 -0.361 RESID 21 (D): CB 42.022 42.022 41.343 0.679 RESID 22 (G): N 106.832 106.832 104.234 2.598 RESID 22 (G): CA 47.252 47.252 44.844 2.408 RESID 22 (G): H 7.496 7.496 7.756 -0.260 RESID 23 (R): N 115.061 115.061 120.090 -5.029 RESID 23 (R): HA 5.346 5.346 4.526 0.820 RESID 23 (R): CA 52.996 52.996 55.990 -2.994 RESID 23 (R): CB 34.254 34.254 32.642 1.611 RESID 23 (R): H 7.883 7.883 7.976 -0.093 RESID 24 (L): N 127.899 127.899 124.750 3.149 RESID 24 (L): HA 5.380 5.380 4.874 0.506 RESID 24 (L): CA 53.067 53.067 53.458 -0.391 RESID 24 (L): CB 45.975 45.975 45.785 0.190 RESID 24 (L): H 9.178 9.178 7.816 1.362 RESID 25 (A): N 128.627 128.627 122.040 6.587 RESID 25 (A): HA 5.253 5.253 4.349 0.903 RESID 25 (A): CA 49.903 49.903 51.789 -1.887 RESID 25 (A): CB 21.479 21.479 20.236 1.243 RESID 25 (A): H 9.285 9.285 8.297 0.988 RESID 26 (L): N 122.462 122.462 125.902 -3.440 RESID 26 (L): HA 4.721 4.721 4.516 0.205 RESID 26 (L): CA 54.460 54.460 55.089 -0.629 RESID 26 (L): CB 40.440 40.440 39.835 0.605 RESID 26 (L): H 8.780 8.780 8.717 0.063 RESID 27 (T): N 118.381 118.381 118.445 -0.064 RESID 27 (T): HA 4.003 4.003 4.224 -0.221 RESID 27 (T): CA 63.523 63.523 63.479 0.044 RESID 27 (T): CB 68.499 68.499 69.649 -1.150 RESID 27 (T): H 8.890 8.890 8.272 0.618 RESID 28 (A): N 119.157 119.157 122.567 -3.410 RESID 28 (A): HA 4.245 4.245 4.283 -0.038 RESID 28 (A): CA 52.520 52.520 51.657 0.863 RESID 28 (A): CB 22.603 22.603 19.372 3.231 RESID 28 (A): H 7.552 7.552 7.391 0.161 RESID 29 (L): N 118.420 118.420 123.776 -5.356 RESID 29 (L): HA 5.486 5.486 4.117 1.369 RESID 29 (L): CA 53.939 53.939 55.753 -1.814 RESID 29 (L): CB 44.287 44.287 42.198 2.089 RESID 29 (L): H 8.008 8.008 8.087 -0.079 RESID 30 (H): N 117.771 117.771 124.133 -6.362 RESID 30 (H): HA 5.233 5.233 4.876 0.357 RESID 30 (H): CA 54.100 54.100 54.951 -0.851 RESID 30 (H): CB 34.595 34.595 33.353 1.242 RESID 30 (H): H 8.579 8.579 8.168 0.411 RESID 31 (K): N 125.291 125.291 121.662 3.629 RESID 31 (K): HA 4.822 4.822 4.294 0.528 RESID 31 (K): CA 57.744 57.744 55.202 2.542 RESID 31 (K): CB 34.158 34.158 34.000 0.158 RESID 31 (K): H 9.542 9.542 8.770 0.772 RESID 32 (G): N 110.657 110.657 106.338 4.319 RESID 32 (G): CA 46.179 46.179 45.365 0.814 RESID 32 (G): H 8.734 8.734 8.020 0.714 RESID 33 (K): N 119.230 119.230 119.949 -0.719 RESID 33 (K): HA 5.120 5.120 4.623 0.497 RESID 33 (K): CA 54.426 54.426 54.853 -0.427 RESID 33 (K): CB 37.121 37.121 36.391 0.730 RESID 33 (K): H 7.886 7.886 8.385 -0.499 RESID 34 (D): N 121.332 121.332 118.154 3.178 RESID 34 (D): HA 4.546 4.546 4.677 -0.131 RESID 34 (D): CA 52.177 52.177 52.299 -0.122 RESID 34 (D): CB 40.827 40.827 41.985 -1.158 RESID 34 (D): H 9.153 9.153 7.959 1.194 RESID 35 (Y): N 115.225 115.225 114.963 0.262 RESID 35 (Y): HA 4.448 4.448 4.340 0.108 RESID 35 (Y): CA 59.552 59.552 59.696 -0.144 RESID 35 (Y): CB 37.710 37.710 37.761 -0.051 RESID 35 (Y): H 8.833 8.833 7.757 1.076 RESID 36 (Q): N 119.307 119.307 119.215 0.092 RESID 36 (Q): HA 4.226 4.226 4.428 -0.202 RESID 36 (Q): CA 54.111 54.111 55.006 -0.895 RESID 36 (Q): CB 29.617 29.617 28.784 0.833 RESID 36 (Q): H 7.969 7.969 7.777 0.192 RESID 37 (G): N 107.990 107.990 108.712 -0.722 RESID 37 (G): CA 45.817 45.817 46.348 -0.531 RESID 37 (G): H 8.183 8.183 8.444 -0.261 RESID 38 (K): N 122.006 122.006 118.009 3.997 RESID 38 (K): HA 4.465 4.465 4.529 -0.064 RESID 38 (K): CA 54.404 54.404 56.528 -2.124 RESID 38 (K): CB 34.126 34.126 33.213 0.913 RESID 38 (K): H 8.644 8.644 7.658 0.986 RESID 39 (P): HA 4.705 4.705 4.619 0.086 RESID 39 (P): CA 63.889 63.889 63.493 0.396 RESID 39 (P): CB 32.917 32.917 30.608 2.309 RESID 40 (M): N 119.492 119.492 123.395 -3.903 RESID 40 (M): HA 4.768 4.768 4.443 0.325 RESID 40 (M): CA 53.101 53.101 55.383 -2.282 RESID 40 (M): CB 30.509 30.509 36.801 -6.293 RESID 40 (M): H 8.782 8.782 7.952 0.830 RESID 41 (F): N 111.715 111.715 121.773 -10.058 RESID 41 (F): HA 5.179 5.179 4.060 1.119 RESID 41 (F): CA 56.816 56.816 57.204 -0.388 RESID 41 (F): CB 41.614 41.614 41.153 0.461 RESID 41 (F): H 8.972 8.972 8.025 0.947 RESID 42 (Y): N 116.245 116.245 123.328 -7.083 RESID 42 (Y): HA 4.863 4.863 4.261 0.602 RESID 42 (Y): CA 56.522 56.522 55.954 0.568 RESID 42 (Y): CB 41.597 41.597 39.948 1.649 RESID 42 (Y): H 9.607 9.607 8.346 1.261 RESID 43 (V): N 120.036 120.036 124.273 -4.237 RESID 43 (V): HA 4.697 4.697 3.832 0.865 RESID 43 (V): CA 61.821 61.821 61.941 -0.120 RESID 43 (V): CB 33.676 33.676 31.274 2.402 RESID 43 (V): H 8.946 8.946 8.378 0.568 RESID 44 (L): N 128.688 128.688 128.933 -0.245 RESID 44 (L): HA 4.807 4.807 4.247 0.560 RESID 44 (L): CA 54.638 54.638 55.395 -0.757 RESID 44 (L): CB 40.502 40.502 41.949 -1.447 RESID 44 (L): H 8.904 8.904 7.971 0.933 RESID 45 (F): N 115.417 115.417 120.354 -4.937 RESID 45 (F): HA 5.997 5.997 5.383 0.614 RESID 45 (F): CA 55.167 55.167 55.316 -0.149 RESID 45 (F): CB 43.712 43.712 42.279 1.433 RESID 45 (F): H 7.680 7.680 8.882 -1.202 RESID 46 (E): N 119.543 119.543 121.907 -2.364 RESID 46 (E): HA 5.140 5.140 4.767 0.373 RESID 46 (E): CA 54.955 54.955 54.358 0.597 RESID 46 (E): CB 33.072 33.072 31.050 2.022 RESID 46 (E): H 9.210 9.210 8.649 0.561 RESID 47 (L): N 127.871 127.871 128.033 -0.162 RESID 47 (L): HA 5.695 5.695 4.648 1.047 RESID 47 (L): CA 53.073 53.073 54.446 -1.373 RESID 47 (L): CB 47.358 47.358 41.460 5.898 RESID 47 (L): H 9.138 9.138 8.398 0.740 RESID 48 (T): N 121.524 121.524 123.952 -2.428 RESID 48 (T): HA 5.631 5.631 4.490 1.141 RESID 48 (T): CA 61.022 61.022 62.053 -1.030 RESID 48 (T): CB 71.321 71.321 70.008 1.313 RESID 48 (T): H 9.346 9.346 8.635 0.711 RESID 49 (N): N 121.340 121.340 126.540 -5.200 RESID 49 (N): HA 4.899 4.899 4.696 0.203 RESID 49 (N): CA 51.532 51.532 52.282 -0.750 RESID 49 (N): CB 39.518 39.518 37.533 1.985 RESID 49 (N): H 7.464 7.464 9.139 -1.675 RESID 50 (T): N 117.728 117.728 118.031 -0.303 RESID 50 (T): HA 4.829 4.829 4.134 0.695 RESID 50 (T): CA 60.820 60.820 64.322 -3.502 RESID 50 (T): CB 67.094 67.094 69.047 -1.953 RESID 50 (T): H 8.412 8.412 8.280 0.132 RESID 51 (T): N 111.759 111.759 114.639 -2.880 RESID 51 (T): HA 4.811 4.811 4.215 0.596 RESID 51 (T): CA 61.545 61.545 62.492 -0.947 RESID 51 (T): CB 71.102 71.102 69.724 1.378 RESID 51 (T): H 7.893 7.893 7.591 0.302 RESID 52 (E): N 113.104 113.104 117.971 -4.867 RESID 52 (E): HA 4.293 4.293 4.478 -0.185 RESID 52 (E): CA 55.785 55.785 55.587 0.199 RESID 52 (E): CB 30.000 30.000 29.757 0.243 RESID 52 (E): H 8.429 8.429 8.553 -0.124 RESID 53 (K): N 117.761 117.761 119.176 -1.415 RESID 53 (K): HA 4.734 4.734 4.609 0.125 RESID 53 (K): CA 54.257 54.257 54.825 -0.568 RESID 53 (K): CB 36.559 36.559 34.671 1.888 RESID 53 (K): H 8.082 8.082 7.489 0.593 RESID 54 (T): N 117.683 117.683 114.134 3.549 RESID 54 (T): HA 4.148 4.148 4.400 -0.252 RESID 54 (T): CA 64.263 64.263 61.873 2.389 RESID 54 (T): H 8.456 8.456 8.519 -0.063 RESID 55 (Q): N 120.501 120.501 120.477 0.024 RESID 55 (Q): HA 4.706 4.706 4.200 0.506 RESID 55 (Q): CA 53.329 53.329 55.510 -2.181 RESID 55 (Q): CB 31.772 31.772 29.316 2.457 RESID 55 (Q): H 7.808 7.808 7.850 -0.042 RESID 56 (N): N 119.770 119.770 116.658 3.112 RESID 56 (N): HA 4.758 4.758 4.764 -0.006 RESID 56 (N): CA 54.054 54.054 54.919 -0.865 RESID 56 (N): CB 40.984 40.984 39.102 1.882 RESID 56 (N): H 8.867 8.867 8.445 0.422 RESID 57 (I): N 126.827 126.827 119.578 7.249 RESID 57 (I): HA 3.194 3.194 4.177 -0.983 RESID 57 (I): CA 67.562 67.562 64.168 3.394 RESID 57 (I): CB 37.098 37.098 38.853 -1.755 RESID 57 (I): H 8.527 8.527 8.013 0.514 RESID 58 (Q): N 118.287 118.287 121.320 -3.033 RESID 58 (Q): HA 3.723 3.723 4.203 -0.480 RESID 58 (Q): CA 60.514 60.514 59.408 1.106 RESID 58 (Q): CB 27.790 27.790 28.310 -0.520 RESID 58 (Q): H 7.916 7.916 8.214 -0.298 RESID 59 (L): N 115.970 115.970 119.161 -3.191 RESID 59 (L): HA 3.948 3.948 4.045 -0.097 RESID 59 (L): CA 57.705 57.705 57.325 0.380 RESID 59 (L): CB 41.181 41.181 42.056 -0.875 RESID 59 (L): H 8.114 8.114 7.988 0.126 RESID 60 (M): N 118.876 118.876 116.477 2.399 RESID 60 (M): HA 3.433 3.433 4.177 -0.744 RESID 60 (M): CA 60.831 60.831 57.706 3.126 RESID 60 (M): CB 33.127 33.127 33.720 -0.593 RESID 60 (M): H 7.990 7.990 8.262 -0.272 RESID 61 (I): N 115.402 115.402 121.188 -5.786 RESID 61 (I): HA 3.458 3.458 3.862 -0.404 RESID 61 (I): CA 63.751 63.751 64.463 -0.712 RESID 61 (I): CB 35.812 35.812 36.492 -0.680 RESID 61 (I): H 7.914 7.914 7.851 0.063 RESID 62 (Q): N 114.407 114.407 117.239 -2.832 RESID 62 (Q): HA 4.068 4.068 4.020 0.048 RESID 62 (Q): CA 57.900 57.900 58.571 -0.671 RESID 62 (Q): CB 28.576 28.576 28.666 -0.090 RESID 62 (Q): H 7.890 7.890 8.343 -0.453 RESID 63 (S): N 112.761 112.761 110.589 2.172 RESID 63 (S): HA 4.107 4.107 4.447 -0.340 RESID 63 (S): CA 61.235 61.235 58.484 2.751 RESID 63 (S): CB 63.320 63.320 63.515 -0.195 RESID 63 (S): H 7.570 7.570 7.751 -0.181 RESID 64 (F): N 117.901 117.901 120.066 -2.165 RESID 64 (F): HA 3.456 3.456 4.609 -1.153 RESID 64 (F): CA 63.826 63.826 59.050 4.776 RESID 64 (F): CB 40.647 40.647 40.686 -0.039 RESID 64 (F): H 7.456 7.456 7.920 -0.464 RESID 65 (M): N 117.747 117.747 117.496 0.251 RESID 65 (M): HA 4.975 4.975 3.880 1.095 RESID 65 (M): CA 54.753 54.753 55.300 -0.547 RESID 65 (M): CB 37.189 37.189 33.167 4.022 RESID 65 (M): H 8.172 8.172 7.757 0.415 RESID 66 (E): N 124.224 124.224 128.248 -4.024 RESID 66 (E): HA 4.351 4.351 4.386 -0.035 RESID 66 (E): CA 54.433 54.433 54.641 -0.208 RESID 66 (E): CB 33.294 33.294 30.847 2.447 RESID 66 (E): H 8.564 8.564 8.565 -0.001 RESID 67 (V): N 126.029 126.029 124.944 1.085 RESID 67 (V): HA 4.434 4.434 3.999 0.435 RESID 67 (V): CA 60.792 60.792 61.578 -0.786 RESID 67 (V): CB 33.862 33.862 33.397 0.465 RESID 67 (V): H 7.974 7.974 8.004 -0.030 RESID 68 (S): N 118.914 118.914 123.019 -4.105 RESID 68 (S): HA 5.135 5.135 5.201 -0.066 RESID 68 (S): CA 57.455 57.455 56.688 0.767 RESID 68 (S): CB 67.691 67.691 66.630 1.061 RESID 68 (S): H 8.899 8.899 7.873 1.026 RESID 69 (Q): N 113.036 113.036 119.804 -6.768 RESID 69 (Q): HA 4.610 4.610 4.559 0.051 RESID 69 (Q): CA 56.376 56.376 55.203 1.173 RESID 69 (Q): CB 35.685 35.685 33.745 1.940 RESID 69 (Q): H 8.287 8.287 8.236 0.051 RESID 70 (T): N 115.321 115.321 117.255 -1.934 RESID 70 (T): HA 4.510 4.510 4.266 0.244 RESID 70 (T): CA 62.228 62.228 64.114 -1.886 RESID 70 (T): CB 69.190 69.190 68.801 0.389 RESID 70 (T): H 8.393 8.393 8.530 -0.137 RESID 71 (V): N 124.536 124.536 126.323 -1.787 RESID 71 (V): HA 3.983 3.983 4.380 -0.397 RESID 71 (V): CA 61.379 61.379 60.553 0.826 RESID 71 (V): CB 34.505 34.505 34.608 -0.103 RESID 71 (V): H 8.716 8.716 8.582 0.134 RESID 72 (H): HA 4.253 4.253 4.268 -0.015 RESID 72 (H): CA 55.959 55.959 57.126 -1.167 RESID 72 (H): CB 27.537 27.537 29.238 -1.701 RESID 73 (G): N 101.723 101.723 104.380 -2.657 RESID 73 (G): CA 45.529 45.529 44.893 0.636 RESID 73 (G): H 8.407 8.407 8.189 0.218 RESID 74 (K): N 119.652 119.652 119.871 -0.219 RESID 74 (K): HA 4.506 4.506 4.480 0.026 RESID 74 (K): CA 54.335 54.335 55.229 -0.894 RESID 74 (K): CB 35.167 35.167 36.419 -1.252 RESID 74 (K): H 7.594 7.594 7.815 -0.221 RESID 75 (A): N 126.103 126.103 125.215 0.888 RESID 75 (A): HA 4.163 4.163 4.249 -0.086 RESID 75 (A): CA 52.616 52.616 53.552 -0.936 RESID 75 (A): CB 19.103 19.103 19.256 -0.153 RESID 75 (A): H 8.461 8.461 8.662 -0.201 RESID 76 (Q): N 122.907 122.907 118.084 4.823 RESID 76 (Q): HA 4.424 4.424 4.283 0.141 RESID 76 (Q): CA 54.344 54.344 54.627 -0.283 RESID 76 (Q): CB 31.224 31.224 31.120 0.104 RESID 76 (Q): H 8.755 8.755 8.326 0.429 RESID 77 (N): N 123.222 123.222 123.541 -0.319 RESID 77 (N): HA 4.631 4.631 4.854 -0.223 RESID 77 (N): CA 53.665 53.665 54.011 -0.346 RESID 77 (N): CB 37.800 37.800 38.897 -1.097 RESID 77 (N): H 8.604 8.604 8.591 0.013 RESID 78 (L): N 120.379 120.379 126.772 -6.393 RESID 78 (L): HA 4.462 4.462 4.301 0.161 RESID 78 (L): CA 54.399 54.399 55.053 -0.655 RESID 78 (L): CB 40.109 40.109 41.369 -1.260 RESID 78 (L): H 8.385 8.385 8.463 -0.078 RESID 79 (Q): N 119.736 119.736 120.586 -0.850 RESID 79 (Q): HA 4.351 4.351 4.680 -0.329 RESID 79 (Q): CA 54.189 54.189 53.903 0.286 RESID 79 (Q): CB 30.978 30.978 31.103 -0.125 RESID 79 (Q): H 9.012 9.012 8.281 0.731 RESID 80 (Y): N 121.366 121.366 121.644 -0.278 RESID 80 (Y): HA 4.407 4.407 4.643 -0.236 RESID 80 (Y): CA 57.706 57.706 59.538 -1.832 RESID 80 (Y): CB 39.071 39.071 38.779 0.292 RESID 80 (Y): H 8.108 8.108 8.907 -0.799 RESID 81 (A): N 130.881 130.881 131.390 -0.509 RESID 81 (A): HA 4.293 4.293 4.342 -0.049 RESID 81 (A): CA 50.563 50.563 51.389 -0.826 RESID 81 (A): CB 20.178 20.178 19.634 0.544 RESID 81 (A): H 7.087 7.087 7.774 -0.687 RESID 82 (V): N 121.155 121.155 123.309 -2.154 RESID 82 (V): HA 3.621 3.621 4.062 -0.441 RESID 82 (V): CA 63.290 63.290 62.914 0.376 RESID 82 (V): CB 31.566 31.566 32.830 -1.264 RESID 82 (V): H 8.741 8.741 8.547 0.194 RESID 83 (L): N 126.312 126.312 122.407 3.905 RESID 83 (L): HA 4.675 4.675 4.883 -0.208 RESID 83 (L): CA 53.754 53.754 54.079 -0.325 RESID 83 (L): CB 45.358 45.358 44.414 0.944 RESID 83 (L): H 8.186 8.186 8.066 0.120 RESID 84 (T): N 111.971 111.971 110.843 1.128 RESID 84 (T): HA 4.271 4.271 4.265 0.006 RESID 84 (T): CA 61.429 61.429 63.518 -2.089 RESID 84 (T): CB 69.548 69.548 69.011 0.537 RESID 84 (T): H 8.562 8.562 8.396 0.166 RESID 85 (D): N 120.660 120.660 119.035 1.625 RESID 85 (D): HA 4.423 4.423 4.718 -0.295 RESID 85 (D): CA 53.912 53.912 54.044 -0.132 RESID 85 (D): CB 41.526 41.526 43.269 -1.743 RESID 85 (D): H 8.230 8.230 8.030 0.200 RESID 86 (S): N 111.879 111.879 116.433 -4.554 RESID 86 (S): HA 4.760 4.760 4.962 -0.202 RESID 86 (S): CA 55.841 55.841 56.320 -0.479 RESID 86 (S): CB 65.439 65.439 65.552 -0.113 RESID 86 (S): H 8.491 8.491 8.323 0.168 RESID 87 (P): HA 4.264 4.264 4.382 -0.118 RESID 87 (P): CA 63.136 63.136 64.216 -1.080 RESID 87 (P): CB 31.420 31.420 32.023 -0.603 RESID 88 (F): N 114.380 114.380 119.621 -5.241 RESID 88 (F): HA 4.850 4.850 4.508 0.342 RESID 88 (F): CA 55.237 55.237 56.433 -1.196 RESID 88 (F): CB 38.836 38.836 37.380 1.456 RESID 88 (F): H 7.530 7.530 7.805 -0.275 RESID 89 (Q): N 120.034 120.034 120.497 -0.463 RESID 89 (Q): HA 3.508 3.508 3.993 -0.485 RESID 89 (Q): CA 59.421 59.421 58.765 0.656 RESID 89 (Q): CB 29.214 29.214 28.518 0.696 RESID 89 (Q): H 7.159 7.159 7.740 -0.581 RESID 90 (D): N 113.912 113.912 120.020 -6.108 RESID 90 (D): HA 4.191 4.191 4.447 -0.256 RESID 90 (D): CA 56.751 56.751 57.209 -0.458 RESID 90 (D): CB 39.127 39.127 40.709 -1.582 RESID 90 (D): H 8.613 8.613 8.318 0.295 RESID 91 (K): N 117.511 117.511 118.622 -1.111 RESID 91 (K): HA 4.037 4.037 4.062 -0.025 RESID 91 (K): CA 58.560 58.560 58.900 -0.340 RESID 91 (K): CB 34.402 34.402 32.238 2.164 RESID 91 (K): H 7.255 7.255 8.151 -0.896 RESID 92 (L): N 120.101 120.101 119.377 0.724 RESID 92 (L): HA 4.192 4.192 4.037 0.155 RESID 92 (L): CA 57.164 57.164 56.686 0.478 RESID 92 (L): CB 42.008 42.008 41.706 0.302 RESID 92 (L): H 8.073 8.073 7.895 0.178 RESID 93 (D): N 119.083 119.083 118.523 0.560 RESID 93 (D): HA 4.303 4.303 4.535 -0.232 RESID 93 (D): CA 56.796 56.796 55.446 1.350 RESID 93 (D): CB 40.124 40.124 40.654 -0.530 RESID 93 (D): H 8.623 8.623 7.623 1.000 RESID 94 (R): N 114.229 114.229 118.084 -3.855 RESID 94 (R): HA 4.255 4.255 4.413 -0.158 RESID 94 (R): CA 56.670 56.670 54.784 1.886 RESID 94 (R): CB 29.763 29.763 29.266 0.497 RESID 94 (R): H 7.090 7.090 7.750 -0.660 RESID 95 (L): N 114.999 114.999 116.289 -1.290 RESID 95 (L): HA 3.867 3.867 4.489 -0.622 RESID 95 (L): CA 57.695 57.695 55.023 2.672 RESID 95 (L): CB 41.667 41.667 42.931 -1.264 RESID 95 (L): H 7.586 7.586 7.151 0.435 RESID 96 (A): N 114.369 114.369 119.559 -5.190 RESID 96 (A): HA 4.337 4.337 4.371 -0.034 RESID 96 (A): CA 51.941 51.941 52.093 -0.152 RESID 96 (A): CB 19.587 19.587 18.634 0.953 RESID 96 (A): H 6.963 6.963 7.771 -0.808 RESID 97 (D): N 118.557 118.557 118.172 0.385 RESID 97 (D): HA 4.720 4.720 4.780 -0.060 RESID 97 (D): CA 53.723 53.723 52.391 1.332 RESID 97 (D): CB 42.898 42.898 43.192 -0.294 RESID 97 (D): H 7.640 7.640 7.727 -0.087 RESID 98 (E): N 115.138 115.138 117.352 -2.214 RESID 98 (E): HA 4.932 4.932 4.823 0.109 RESID 98 (E): CA 54.499 54.499 56.220 -1.721 RESID 98 (E): CB 31.990 31.990 31.281 0.709 RESID 98 (E): H 8.202 8.202 8.373 -0.171 RESID 99 (I): N 117.154 117.154 115.838 1.316 RESID 99 (I): HA 4.581 4.581 4.525 0.056 RESID 99 (I): CA 58.233 58.233 58.492 -0.259 RESID 99 (I): CB 41.741 41.741 39.923 1.818 RESID 99 (I): H 9.169 9.169 7.776 1.393 RESID 100 (N): N 128.798 128.798 118.693 10.105 RESID 100 (N): HA 4.769 4.769 5.129 -0.360 RESID 100 (N): CA 52.778 52.778 50.879 1.899 RESID 100 (N): CB 37.750 37.750 39.309 -1.559 RESID 100 (N): H 9.529 9.529 8.617 0.912 RESID 101 (P): HA 3.880 3.880 4.918 -1.038 RESID 101 (P): CA 64.788 64.788 63.291 1.497 RESID 101 (P): CB 31.572 31.572 30.670 0.902 RESID 102 (G): N 113.286 113.286 113.464 -0.178 RESID 102 (G): CA 45.541 45.541 44.845 0.696 RESID 102 (G): H 9.296 9.296 8.326 0.970 RESID 103 (E): N 121.918 121.918 119.862 2.056 RESID 103 (E): HA 4.334 4.334 4.742 -0.408 RESID 103 (E): CA 56.048 56.048 54.550 1.498 RESID 103 (E): CB 32.046 32.046 32.168 -0.122 RESID 103 (E): H 7.990 7.990 7.922 0.068 RESID 104 (T): N 117.994 117.994 117.591 0.403 RESID 104 (T): HA 5.633 5.633 4.627 1.006 RESID 104 (T): CA 61.439 61.439 61.555 -0.116 RESID 104 (T): CB 70.799 70.799 67.834 2.965 RESID 104 (T): H 8.274 8.274 8.432 -0.158 RESID 105 (I): N 121.147 121.147 123.683 -2.536 RESID 105 (I): HA 4.661 4.661 4.747 -0.086 RESID 105 (I): CA 57.957 57.957 59.689 -1.732 RESID 105 (I): CB 43.159 43.159 41.208 1.951 RESID 105 (I): H 9.287 9.287 8.126 1.161 RESID 106 (Q): N 120.172 120.172 117.091 3.081 RESID 106 (Q): HA 5.051 5.051 4.578 0.473 RESID 106 (Q): CA 54.356 54.356 54.456 -0.100 RESID 106 (Q): CB 29.428 29.428 31.323 -1.895 RESID 106 (Q): H 8.187 8.187 8.241 -0.054 RESID 107 (G): N 107.295 107.295 105.449 1.846 RESID 107 (G): CA 43.450 43.450 45.747 -2.297 RESID 107 (G): H 7.603 7.603 8.695 -1.092 RESID 108 (A): N 118.777 118.777 121.243 -2.466 RESID 108 (A): HA 5.381 5.381 4.523 0.858 RESID 108 (A): CA 50.255 50.255 50.089 0.166 RESID 108 (A): CB 23.229 23.229 21.588 1.641 RESID 108 (A): H 7.070 7.070 8.084 -1.014 RESID 109 (Y): N 119.503 119.503 117.519 1.984 RESID 109 (Y): HA 4.974 4.974 4.576 0.398 RESID 109 (Y): CA 53.835 53.835 55.635 -1.800 RESID 109 (Y): CB 43.864 43.864 39.744 4.120 RESID 109 (Y): H 8.826 8.826 8.146 0.680 RESID 110 (P): HA 4.698 4.698 4.501 0.197 RESID 110 (P): CA 59.900 59.900 62.676 -2.776 RESID 110 (P): CB 32.590 32.590 33.058 -0.468 RESID 111 (Y): N 121.125 121.125 118.136 2.989 RESID 111 (Y): HA 4.635 4.635 5.140 -0.505 RESID 111 (Y): CA 56.766 56.766 56.059 0.707 RESID 111 (Y): CB 41.651 41.651 42.054 -0.403 RESID 111 (Y): H 8.549 8.549 7.696 0.853 RESID 112 (E): N 120.209 120.209 120.832 -0.623 RESID 112 (E): HA 4.053 4.053 4.331 -0.278 RESID 112 (E): CA 55.527 55.527 57.324 -1.797 RESID 112 (E): CB 30.690 30.690 30.133 0.557 RESID 112 (E): H 8.684 8.684 8.656 0.028 RESID 113 (F): N 120.239 120.239 125.499 -5.260 RESID 113 (F): HA 4.184 4.184 4.722 -0.538 RESID 113 (F): CA 61.112 61.112 57.579 3.533 RESID 113 (F): CB 39.856 39.856 39.906 -0.050 RESID 113 (F): H 7.304 7.304 8.663 -1.359 RESID 114 (I): N 118.751 118.751 120.105 -1.354 RESID 114 (I): HA 4.056 4.056 3.662 0.394 RESID 114 (I): CA 64.556 64.556 64.388 0.168 RESID 114 (I): CB 37.905 37.905 37.609 0.296 RESID 114 (I): H 8.087 8.087 8.036 0.051 RESID 115 (N): N 114.845 114.845 117.445 -2.600 RESID 115 (N): HA 4.717 4.717 4.670 0.047 RESID 115 (N): CA 52.000 52.000 53.045 -1.045 RESID 115 (N): CB 40.457 40.457 37.762 2.695 RESID 115 (N): H 8.469 8.469 8.293 0.176 RESID 116 (E): N 125.239 125.239 120.300 4.939 RESID 116 (E): HA 2.482 2.482 3.214 -0.732 RESID 116 (E): CA 57.294 57.294 58.530 -1.236 RESID 116 (E): CB 29.030 29.030 28.980 0.050 RESID 116 (E): H 9.265 9.265 7.731 1.534 RESID 117 (N): N 115.333 115.333 115.578 -0.245 RESID 117 (N): HA 4.607 4.607 4.518 0.089 RESID 117 (N): CA 53.084 53.084 53.996 -0.912 RESID 117 (N): CB 39.189 39.189 38.623 0.566 RESID 117 (N): H 8.177 8.177 8.486 -0.309 RESID 118 (K): N 118.115 118.115 119.678 -1.563 RESID 118 (K): HA 4.720 4.720 4.720 -0.000 RESID 118 (K): CA 52.858 52.858 52.596 0.262 RESID 118 (K): CB 34.130 34.130 32.616 1.514 RESID 118 (K): H 7.131 7.131 7.547 -0.416 RESID 119 (P): HA 4.374 4.374 4.301 0.073 RESID 119 (P): CA 62.414 62.414 62.611 -0.197 RESID 119 (P): CB 33.189 33.189 31.970 1.219 RESID 120 (V): N 121.881 121.881 122.112 -0.231 RESID 120 (V): HA 4.128 4.128 3.818 0.310 RESID 120 (V): CA 61.730 61.730 60.590 1.140 RESID 120 (V): CB 33.590 33.590 31.472 2.118 RESID 120 (V): H 8.969 8.969 8.127 0.842 RESID 121 (H): N 124.718 124.718 124.497 0.221 RESID 121 (H): HA 4.813 4.813 4.570 0.243 RESID 121 (H): CA 55.260 55.260 53.962 1.298 RESID 121 (H): CB 30.080 30.080 27.008 3.072 RESID 121 (H): H 8.936 8.936 7.860 1.076 RESID 122 (F): N 124.491 124.491 122.457 2.034 RESID 122 (F): HA 4.387 4.387 4.241 0.146 RESID 122 (F): CA 56.676 56.676 60.059 -3.383 RESID 122 (F): CB 41.204 41.204 38.626 2.578 RESID 122 (F): H 8.926 8.926 8.118 0.808 RESID 123 (K): N 120.406 120.406 119.593 0.813 RESID 123 (K): HA 4.491 4.491 5.366 -0.875 RESID 123 (K): CA 54.386 54.386 54.816 -0.430 RESID 123 (K): CB 35.798 35.798 36.299 -0.501 RESID 123 (K): H 8.355 8.355 7.652 0.703 RESID 124 (F): N 120.066 120.066 117.725 2.341 RESID 124 (F): HA 5.526 5.526 5.370 0.156 RESID 124 (F): CA 56.522 56.522 56.758 -0.236 RESID 124 (F): CB 41.736 41.736 42.559 -0.823 RESID 124 (F): H 8.202 8.202 8.000 0.202 RESID 125 (R): N 120.944 120.944 118.918 2.026 RESID 125 (R): HA 4.653 4.653 4.049 0.604 RESID 125 (R): CA 55.400 55.400 57.968 -2.568 RESID 125 (R): CB 33.254 33.254 30.262 2.992 RESID 125 (R): H 8.873 8.873 8.761 0.112 RESID 126 (D): N 110.695 110.695 117.106 -6.411 RESID 126 (D): HA 4.677 4.677 4.721 -0.044 RESID 126 (D): H 8.204 8.204 8.657 -0.453 RESID 127 (R): HA 4.349 4.349 4.573 -0.224 RESID 127 (R): CA 54.368 54.368 55.273 -0.905 RESID 127 (R): CB 31.812 31.812 32.553 -0.741 RESID 130 (S): N 111.054 111.054 112.960 -1.906 RESID 130 (S): HA 4.112 4.112 3.980 0.132 RESID 130 (S): CA 58.364 58.364 60.886 -2.522 RESID 130 (S): CB 63.493 63.493 62.590 0.902 RESID 130 (S): H 7.687 7.687 8.571 -0.884 RESID 131 (L): HA 4.352 4.352 3.892 0.460 RESID 131 (L): CA 54.468 54.468 57.194 -2.726 RESID 131 (L): CB 41.982 41.982 40.232 1.750 RESID 132 (D): N 119.611 119.611 119.881 -0.270 RESID 132 (D): HA 4.545 4.545 4.619 -0.074 RESID 132 (D): CA 54.078 54.078 54.811 -0.733 RESID 132 (D): CB 42.334 42.334 41.728 0.606 RESID 132 (D): H 8.098 8.098 8.148 -0.050 RESID 133 (E): HA 4.373 4.373 4.235 0.138 RESID 133 (E): CA 54.400 54.400 57.219 -2.820 RESID 133 (E): CB 29.351 29.351 29.360 -0.009 RESID 134 (P): HA 4.324 4.324 4.446 -0.122 RESID 134 (P): CA 63.209 63.209 62.310 0.899 RESID 134 (P): CB 32.108 32.108 32.624 -0.516 RESID 135 (I): N 118.841 118.841 117.159 1.682 RESID 135 (I): HA 3.940 3.940 3.783 0.157 RESID 135 (I): CA 61.885 61.885 63.519 -1.633 RESID 135 (I): CB 39.231 39.231 38.428 0.803 RESID 135 (I): H 8.616 8.616 8.537 0.079 RESID 136 (A): N 116.964 116.964 116.037 0.927 RESID 136 (A): HA 4.489 4.489 4.410 0.079 RESID 136 (A): CA 51.399 51.399 51.503 -0.104 RESID 136 (A): CB 23.733 23.733 20.338 3.395 RESID 136 (A): H 7.498 7.498 7.638 -0.140 RESID 137 (S): N 111.352 111.352 114.163 -2.811 RESID 137 (S): HA 5.311 5.311 5.409 -0.098 RESID 137 (S): CA 57.052 57.052 57.861 -0.809 RESID 137 (S): CB 66.300 66.300 67.039 -0.739 RESID 137 (S): H 8.301 8.301 8.418 -0.117 RESID 138 (E): N 120.270 120.270 119.203 1.067 RESID 138 (E): HA 4.471 4.471 4.576 -0.105 RESID 138 (E): CA 56.529 56.529 56.888 -0.359 RESID 138 (E): CB 34.325 34.325 33.862 0.463 RESID 138 (E): H 9.008 9.008 8.811 0.197 RESID 139 (E): N 124.822 124.822 123.095 1.727 RESID 139 (E): HA 5.147 5.147 4.592 0.555 RESID 139 (E): CA 54.777 54.777 56.129 -1.351 RESID 139 (E): CB 30.980 30.980 30.270 0.710 RESID 139 (E): H 8.647 8.647 8.656 -0.009 RESID 140 (I): N 124.822 124.822 125.532 -0.710 RESID 140 (I): HA 4.233 4.233 4.499 -0.266 RESID 140 (I): CA 61.156 61.156 60.790 0.366 RESID 140 (I): CB 41.994 41.994 41.585 0.409 RESID 140 (I): H 9.209 9.209 8.462 0.747 RESID 141 (T): N 124.142 124.142 122.177 1.965 RESID 141 (T): HA 4.241 4.241 4.174 0.067 RESID 141 (T): CA 62.843 62.843 62.701 0.142 RESID 141 (T): CB 68.621 68.621 69.236 -0.615 RESID 141 (T): H 8.659 8.659 8.686 -0.027 RESID 142 (I): N 129.932 129.932 118.412 11.520 RESID 142 (I): HA 3.894 3.894 3.761 0.133 RESID 142 (I): CA 61.555 61.555 60.838 0.717 RESID 142 (I): CB 37.917 37.917 36.659 1.258 RESID 142 (I): H 8.761 8.761 7.888 0.873 N HA C CA CB H RESID 3 (E): -0.348 -0.023 ----- 0.295 0.663 0.261 RESID 4 (V): 2.761 -0.075 ----- -0.592 0.366 0.268 RESID 5 (L): 5.218 -0.376 ----- 0.917 -0.645 0.309 RESID 6 (A): 1.435 -0.038 ----- -0.842 2.064 -0.175 RESID 7 (T): -2.886 0.220 ----- -1.650 3.232 -0.267 RESID 8 (S): 1.522 -0.110 ----- -0.247 0.578 0.240 RESID 9 (I): -0.017 -0.168 ----- -0.083 1.560 0.512 RESID 10 (G): -0.146 ----- ----- 0.066 ----- -0.189 RESID 11 (T): -0.670 -0.054 ----- -0.755 0.942 0.754 RESID 12 (Y): -2.050 -0.149 ----- -0.709 1.025 -0.089 RESID 13 (E): -2.041 -0.218 ----- -0.916 0.659 -0.607 RESID 14 (N): 5.192 -0.255 ----- 0.085 0.166 0.469 RESID 15 (R): -3.371 -0.231 ----- 0.052 -0.964 0.041 RESID 16 (T): 1.035 0.339 ----- 0.038 -1.160 -0.560 RESID 17 (L): 4.763 -0.484 ----- -0.323 -0.803 0.754 RESID 18 (L): 2.940 0.127 ----- 0.686 -1.732 0.073 RESID 19 (V): -2.419 0.024 ----- -2.217 -0.382 0.634 RESID 20 (P): ----- -0.384 ----- 2.163 -0.426 ----- RESID 21 (D): ----- -0.456 ----- -0.361 0.679 ----- RESID 22 (G): 2.598 ----- ----- 2.408 ----- -0.260 RESID 23 (R): -5.029 0.820 ----- -2.994 1.611 -0.093 RESID 24 (L): 3.149 0.506 ----- -0.391 0.190 1.362 RESID 25 (A): 6.587 0.903 ----- -1.887 1.243 0.988 RESID 26 (L): -3.440 0.205 ----- -0.629 0.605 0.063 RESID 27 (T): -0.064 -0.221 ----- 0.044 -1.150 0.618 RESID 28 (A): -3.410 -0.038 ----- 0.863 3.231 0.161 RESID 29 (L): -5.356 1.369 ----- -1.814 2.089 -0.079 RESID 30 (H): -6.362 0.357 ----- -0.851 1.242 0.411 RESID 31 (K): 3.629 0.528 ----- 2.542 0.158 0.772 RESID 32 (G): 4.319 ----- ----- 0.814 ----- 0.714 RESID 33 (K): -0.719 0.497 ----- -0.427 0.730 -0.499 RESID 34 (D): 3.178 -0.131 ----- -0.122 -1.158 1.194 RESID 35 (Y): 0.262 0.108 ----- -0.144 -0.051 1.076 RESID 36 (Q): 0.092 -0.202 ----- -0.895 0.833 0.192 RESID 37 (G): -0.722 ----- ----- -0.531 ----- -0.261 RESID 38 (K): 3.997 -0.064 ----- -2.124 0.913 0.986 RESID 39 (P): ----- 0.086 ----- 0.396 2.309 ----- RESID 40 (M): -3.903 0.325 ----- -2.282 -6.293 0.830 RESID 41 (F): -10.058 1.119 ----- -0.388 0.461 0.947 RESID 42 (Y): -7.083 0.602 ----- 0.568 1.649 1.261 RESID 43 (V): -4.237 0.865 ----- -0.120 2.402 0.568 RESID 44 (L): -0.245 0.560 ----- -0.757 -1.447 0.933 RESID 45 (F): -4.937 0.614 ----- -0.149 1.433 -1.202 RESID 46 (E): -2.364 0.373 ----- 0.597 2.022 0.561 RESID 47 (L): -0.162 1.047 ----- -1.373 5.898 0.740 RESID 48 (T): -2.428 1.141 ----- -1.030 1.313 0.711 RESID 49 (N): -5.200 0.203 ----- -0.750 1.985 -1.675 RESID 50 (T): -0.303 0.695 ----- -3.502 -1.953 0.132 RESID 51 (T): -2.880 0.596 ----- -0.947 1.378 0.302 RESID 52 (E): -4.867 -0.185 ----- 0.199 0.243 -0.124 RESID 53 (K): -1.415 0.125 ----- -0.568 1.888 0.593 RESID 54 (T): 3.549 -0.252 ----- 2.389 ----- -0.063 RESID 55 (Q): 0.024 0.506 ----- -2.181 2.457 -0.042 RESID 56 (N): 3.112 -0.006 ----- -0.865 1.882 0.422 RESID 57 (I): 7.249 -0.983 ----- 3.394 -1.755 0.514 RESID 58 (Q): -3.033 -0.480 ----- 1.106 -0.520 -0.298 RESID 59 (L): -3.191 -0.097 ----- 0.380 -0.875 0.126 RESID 60 (M): 2.399 -0.744 ----- 3.126 -0.593 -0.272 RESID 61 (I): -5.786 -0.404 ----- -0.712 -0.680 0.063 RESID 62 (Q): -2.832 0.048 ----- -0.671 -0.090 -0.453 RESID 63 (S): 2.172 -0.340 ----- 2.751 -0.195 -0.181 RESID 64 (F): -2.165 -1.153 ----- 4.776 -0.039 -0.464 RESID 65 (M): 0.251 1.095 ----- -0.547 4.022 0.415 RESID 66 (E): -4.024 -0.035 ----- -0.208 2.447 -0.001 RESID 67 (V): 1.085 0.435 ----- -0.786 0.465 -0.030 RESID 68 (S): -4.105 -0.066 ----- 0.767 1.061 1.026 RESID 69 (Q): -6.768 0.051 ----- 1.173 1.940 0.051 RESID 70 (T): -1.934 0.244 ----- -1.886 0.389 -0.137 RESID 71 (V): -1.787 -0.397 ----- 0.826 -0.103 0.134 RESID 72 (H): ----- -0.015 ----- -1.167 -1.701 ----- RESID 73 (G): -2.657 ----- ----- 0.636 ----- 0.218 RESID 74 (K): -0.219 0.026 ----- -0.894 -1.252 -0.221 RESID 75 (A): 0.888 -0.086 ----- -0.936 -0.153 -0.201 RESID 76 (Q): 4.823 0.141 ----- -0.283 0.104 0.429 RESID 77 (N): -0.319 -0.223 ----- -0.346 -1.097 0.013 RESID 78 (L): -6.393 0.161 ----- -0.655 -1.260 -0.078 RESID 79 (Q): -0.850 -0.329 ----- 0.286 -0.125 0.731 RESID 80 (Y): -0.278 -0.236 ----- -1.832 0.292 -0.799 RESID 81 (A): -0.509 -0.049 ----- -0.826 0.544 -0.687 RESID 82 (V): -2.154 -0.441 ----- 0.376 -1.264 0.194 RESID 83 (L): 3.905 -0.208 ----- -0.325 0.944 0.120 RESID 84 (T): 1.128 0.006 ----- -2.089 0.537 0.166 RESID 85 (D): 1.625 -0.295 ----- -0.132 -1.743 0.200 RESID 86 (S): -4.554 -0.202 ----- -0.479 -0.113 0.168 RESID 87 (P): ----- -0.118 ----- -1.080 -0.603 ----- RESID 88 (F): -5.241 0.342 ----- -1.196 1.456 -0.275 RESID 89 (Q): -0.463 -0.485 ----- 0.656 0.696 -0.581 RESID 90 (D): -6.108 -0.256 ----- -0.458 -1.582 0.295 RESID 91 (K): -1.111 -0.025 ----- -0.340 2.164 -0.896 RESID 92 (L): 0.724 0.155 ----- 0.478 0.302 0.178 RESID 93 (D): 0.560 -0.232 ----- 1.350 -0.530 1.000 RESID 94 (R): -3.855 -0.158 ----- 1.886 0.497 -0.660 RESID 95 (L): -1.290 -0.622 ----- 2.672 -1.264 0.435 RESID 96 (A): -5.190 -0.034 ----- -0.152 0.953 -0.808 RESID 97 (D): 0.385 -0.060 ----- 1.332 -0.294 -0.087 RESID 98 (E): -2.214 0.109 ----- -1.721 0.709 -0.171 RESID 99 (I): 1.316 0.056 ----- -0.259 1.818 1.393 RESID 100 (N): 10.105 -0.360 ----- 1.899 -1.559 0.912 RESID 101 (P): ----- -1.038 ----- 1.497 0.902 ----- RESID 102 (G): -0.178 ----- ----- 0.696 ----- 0.970 RESID 103 (E): 2.056 -0.408 ----- 1.498 -0.122 0.068 RESID 104 (T): 0.403 1.006 ----- -0.116 2.965 -0.158 RESID 105 (I): -2.536 -0.086 ----- -1.732 1.951 1.161 RESID 106 (Q): 3.081 0.473 ----- -0.100 -1.895 -0.054 RESID 107 (G): 1.846 ----- ----- -2.297 ----- -1.092 RESID 108 (A): -2.466 0.858 ----- 0.166 1.641 -1.014 RESID 109 (Y): 1.984 0.398 ----- -1.800 4.120 0.680 RESID 110 (P): ----- 0.197 ----- -2.776 -0.468 ----- RESID 111 (Y): 2.989 -0.505 ----- 0.707 -0.403 0.853 RESID 112 (E): -0.623 -0.278 ----- -1.797 0.557 0.028 RESID 113 (F): -5.260 -0.538 ----- 3.533 -0.050 -1.359 RESID 114 (I): -1.354 0.394 ----- 0.168 0.296 0.051 RESID 115 (N): -2.600 0.047 ----- -1.045 2.695 0.176 RESID 116 (E): 4.939 -0.732 ----- -1.236 0.050 1.534 RESID 117 (N): -0.245 0.089 ----- -0.912 0.566 -0.309 RESID 118 (K): -1.563 -0.000 ----- 0.262 1.514 -0.416 RESID 119 (P): ----- 0.073 ----- -0.197 1.219 ----- RESID 120 (V): -0.231 0.310 ----- 1.140 2.118 0.842 RESID 121 (H): 0.221 0.243 ----- 1.298 3.072 1.076 RESID 122 (F): 2.034 0.146 ----- -3.383 2.578 0.808 RESID 123 (K): 0.813 -0.875 ----- -0.430 -0.501 0.703 RESID 124 (F): 2.341 0.156 ----- -0.236 -0.823 0.202 RESID 125 (R): 2.026 0.604 ----- -2.568 2.992 0.112 RESID 126 (D): -6.411 -0.044 ----- ----- ----- -0.453 RESID 127 (R): ----- -0.224 ----- -0.905 -0.741 ----- RESID 130 (S): -1.906 0.132 ----- -2.522 0.902 -0.884 RESID 131 (L): ----- 0.460 ----- -2.726 1.750 ----- RESID 132 (D): -0.270 -0.074 ----- -0.733 0.606 -0.050 RESID 133 (E): ----- 0.138 ----- -2.820 -0.009 ----- RESID 134 (P): ----- -0.122 ----- 0.899 -0.516 ----- RESID 135 (I): 1.682 0.157 ----- -1.633 0.803 0.079 RESID 136 (A): 0.927 0.079 ----- -0.104 3.395 -0.140 RESID 137 (S): -2.811 -0.098 ----- -0.809 -0.739 -0.117 RESID 138 (E): 1.067 -0.105 ----- -0.359 0.463 0.197 RESID 139 (E): 1.727 0.555 ----- -1.351 0.710 -0.009 RESID 140 (I): -0.710 -0.266 ----- 0.366 0.409 0.747 RESID 141 (T): 1.965 0.067 ----- 0.142 -0.615 -0.027 RESID 142 (I): 11.520 0.133 ----- 0.717 1.258 0.873 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 126 Average Difference: 0.442 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 132 Average Difference: -0.043 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.431 ppm Count: 138 Average Difference: 0.237 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 130 Average Difference: -0.526 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 126 Average Difference: -0.168 +/- 0.601 ppm