For BMRB entry 19048: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.216 0.189 RESID 3 (K): CA 56.151 56.151 56.770 -0.619 RESID 3 (K): H 8.477 8.477 8.101 0.376 RESID 4 (V): HA 4.189 4.189 4.399 -0.210 RESID 4 (V): CA 62.161 62.161 61.303 0.858 RESID 4 (V): H 8.249 8.249 7.910 0.339 RESID 5 (E): HA 4.400 4.400 4.617 -0.217 RESID 5 (E): CA 56.208 56.208 55.960 0.248 RESID 5 (E): CB 30.651 30.651 28.779 1.872 RESID 6 (K): HA 4.461 4.461 4.670 -0.209 RESID 6 (K): CA 56.066 56.066 55.774 0.292 RESID 6 (K): CB 33.256 33.256 34.436 -1.180 RESID 6 (K): H 8.391 8.391 7.905 0.486 RESID 7 (T): HA 4.325 4.325 4.771 -0.446 RESID 7 (T): CA 63.394 63.394 61.175 2.219 RESID 7 (T): CB 69.625 69.625 71.121 -1.496 RESID 7 (T): H 8.378 8.378 8.184 0.194 RESID 8 (V): HA 5.177 5.177 3.966 1.211 RESID 8 (V): CA 61.341 61.341 62.934 -1.593 RESID 8 (V): CB 34.907 34.907 31.951 2.956 RESID 8 (V): H 8.160 8.160 8.515 -0.355 RESID 9 (I): HA 4.512 4.512 4.358 0.154 RESID 9 (I): CA 60.353 60.353 59.974 0.379 RESID 9 (I): CB 40.270 40.270 38.437 1.833 RESID 9 (I): H 9.317 9.317 8.388 0.929 RESID 10 (K): HA 5.603 5.603 5.041 0.562 RESID 10 (K): CA 54.527 54.527 54.691 -0.164 RESID 10 (K): CB 37.068 37.068 36.309 0.758 RESID 10 (K): H 8.585 8.585 8.227 0.358 RESID 11 (N): HA 4.827 4.827 4.851 -0.024 RESID 11 (N): CA 51.781 51.781 52.877 -1.096 RESID 11 (N): CB 37.655 37.655 40.472 -2.817 RESID 11 (N): H 8.480 8.480 8.300 0.180 RESID 12 (E): HA 4.097 4.097 4.058 0.039 RESID 12 (E): CA 60.285 60.285 59.210 1.075 RESID 12 (E): CB 29.696 29.696 29.717 -0.021 RESID 12 (E): H 8.954 8.954 8.843 0.111 RESID 13 (T): HA 4.349 4.349 4.246 0.103 RESID 13 (T): CA 61.505 61.505 62.977 -1.472 RESID 13 (T): CB 69.555 69.555 69.228 0.327 RESID 13 (T): H 7.458 7.458 7.892 -0.434 RESID 14 (G): CA 46.221 46.221 45.199 1.022 RESID 14 (G): H 7.697 7.697 8.120 -0.423 RESID 15 (T): HA 4.224 4.224 4.167 0.057 RESID 15 (T): CA 63.060 63.060 64.960 -1.900 RESID 15 (T): CB 70.027 70.027 68.961 1.066 RESID 15 (T): H 8.184 8.184 8.190 -0.006 RESID 16 (I): HA 5.043 5.043 4.904 0.139 RESID 16 (I): CA 61.327 61.327 59.636 1.691 RESID 16 (I): CB 41.857 41.857 41.880 -0.023 RESID 16 (I): H 7.896 7.896 7.838 0.058 RESID 17 (S): HA 5.620 5.620 5.358 0.262 RESID 17 (S): CA 56.386 56.386 57.657 -1.271 RESID 17 (S): CB 66.695 66.695 66.043 0.652 RESID 17 (S): H 9.189 9.189 8.310 0.879 RESID 18 (I): HA 5.915 5.915 5.220 0.695 RESID 18 (I): CA 59.398 59.398 59.423 -0.025 RESID 18 (I): CB 40.734 40.734 42.436 -1.702 RESID 18 (I): H 9.456 9.456 8.875 0.581 RESID 19 (S): HA 5.696 5.696 4.406 1.290 RESID 19 (S): CA 56.332 56.332 57.374 -1.042 RESID 19 (S): CB 65.676 65.676 65.236 0.440 RESID 19 (S): H 9.407 9.407 8.663 0.744 RESID 20 (Q): HA 2.930 2.930 2.133 0.797 RESID 20 (Q): CA 58.384 58.384 55.870 2.514 RESID 20 (Q): CB 29.037 29.037 28.141 0.896 RESID 20 (Q): H 8.378 8.378 8.072 0.306 RESID 21 (L): HA 4.521 4.521 4.296 0.225 RESID 21 (L): CA 56.288 56.288 54.571 1.717 RESID 21 (L): CB 42.822 42.822 43.067 -0.245 RESID 21 (L): H 8.653 8.653 8.414 0.239 RESID 22 (N): HA 4.484 4.484 4.823 -0.339 RESID 22 (N): CA 52.416 52.416 52.030 0.386 RESID 22 (N): CB 39.386 39.386 40.842 -1.456 RESID 22 (N): H 8.300 8.300 8.150 0.150 RESID 23 (K): HA 3.998 3.998 4.106 -0.108 RESID 23 (K): CA 60.115 60.115 58.972 1.143 RESID 23 (K): CB 32.364 32.364 32.773 -0.409 RESID 24 (N): HA 5.214 5.214 4.860 0.354 RESID 24 (N): CA 54.183 54.183 51.961 2.223 RESID 24 (N): CB 40.607 40.607 38.093 2.514 RESID 24 (N): H 8.401 8.401 8.161 0.240 RESID 25 (V): HA 4.889 4.889 4.581 0.308 RESID 25 (V): CA 62.557 62.557 61.933 0.624 RESID 25 (V): CB 33.866 33.866 33.422 0.444 RESID 25 (V): H 7.683 7.683 6.945 0.738 RESID 26 (W): HA 5.391 5.391 5.374 0.017 RESID 26 (W): CA 55.442 55.442 55.747 -0.305 RESID 26 (W): CB 31.048 31.048 33.764 -2.716 RESID 26 (W): H 9.543 9.543 9.246 0.297 RESID 27 (V): HA 4.849 4.849 4.582 0.267 RESID 27 (V): CA 61.778 61.778 61.146 0.632 RESID 27 (V): CB 34.214 34.214 33.410 0.804 RESID 27 (V): H 9.990 9.990 8.793 1.197 RESID 28 (H): HA 5.792 5.792 5.517 0.275 RESID 28 (H): CA 53.735 53.735 53.626 0.109 RESID 28 (H): CB 32.822 32.822 31.662 1.160 RESID 28 (H): H 8.539 8.539 8.650 -0.111 RESID 29 (T): HA 6.150 6.150 5.004 1.146 RESID 29 (T): CA 61.191 61.191 61.367 -0.176 RESID 29 (T): CB 72.886 72.886 70.868 2.018 RESID 29 (T): H 9.426 9.426 8.727 0.699 RESID 30 (E): HA 6.002 6.002 5.534 0.468 RESID 30 (E): CA 54.716 54.716 53.677 1.039 RESID 30 (E): H 8.932 8.932 8.361 0.571 RESID 31 (L): HA 4.670 4.670 4.831 -0.161 RESID 31 (L): CA 53.856 53.856 54.678 -0.822 RESID 31 (L): CB 42.507 42.507 46.211 -3.704 RESID 31 (L): H 8.724 8.724 8.033 0.691 RESID 32 (G): CA 42.653 42.653 44.127 -1.474 RESID 32 (G): H 8.197 8.197 7.842 0.355 RESID 33 (S): HA 4.927 4.927 4.649 0.278 RESID 33 (S): CA 56.653 56.653 59.350 -2.697 RESID 33 (S): CB 63.986 63.986 63.737 0.249 RESID 33 (S): H 7.519 7.519 8.452 -0.933 RESID 34 (F): HA 4.730 4.730 4.396 0.334 RESID 34 (F): CA 57.640 57.640 58.501 -0.861 RESID 34 (F): CB 41.378 41.378 40.298 1.079 RESID 34 (F): H 8.754 8.754 8.607 0.147 RESID 35 (N): HA 4.270 4.270 4.201 0.069 RESID 35 (N): CA 53.816 53.816 53.540 0.276 RESID 35 (N): CB 37.514 37.514 37.237 0.277 RESID 36 (G): CA 45.483 45.483 45.323 0.160 RESID 36 (G): H 8.494 8.494 8.487 0.007 RESID 37 (E): HA 4.624 4.624 4.467 0.157 RESID 37 (E): CA 54.568 54.568 54.932 -0.364 RESID 37 (E): CB 32.392 32.392 32.871 -0.479 RESID 37 (E): H 7.754 7.754 7.465 0.289 RESID 38 (A): HA 4.914 4.914 4.470 0.444 RESID 38 (A): CA 51.302 51.302 51.072 0.230 RESID 38 (A): CB 19.199 19.199 19.901 -0.702 RESID 38 (A): H 8.453 8.453 8.534 -0.081 RESID 39 (V): HA 4.789 4.789 4.574 0.215 RESID 39 (V): CA 58.905 58.905 59.502 -0.597 RESID 39 (V): CB 34.860 34.860 34.769 0.091 RESID 39 (V): H 8.447 8.447 8.013 0.434 RESID 40 (P): HA 5.799 5.799 5.286 0.513 RESID 40 (P): CA 62.313 62.313 62.640 -0.327 RESID 40 (P): CB 32.383 32.383 32.789 -0.406 RESID 41 (S): HA 4.786 4.786 4.727 0.059 RESID 41 (S): CA 57.995 57.995 56.362 1.633 RESID 41 (S): CB 65.219 65.219 64.331 0.888 RESID 41 (S): H 9.150 9.150 8.755 0.395 RESID 42 (N): HA 6.324 6.324 4.554 1.770 RESID 42 (N): CA 51.229 51.229 53.872 -2.643 RESID 42 (N): CB 42.875 42.875 39.151 3.724 RESID 42 (N): H 8.497 8.497 8.419 0.078 RESID 43 (G): CA 44.119 44.119 44.774 -0.655 RESID 43 (G): H 8.680 8.680 7.848 0.832 RESID 44 (L): HA 5.738 5.738 4.957 0.781 RESID 44 (L): CA 53.088 53.088 55.522 -2.434 RESID 44 (L): CB 49.706 49.706 47.468 2.238 RESID 44 (L): H 9.087 9.087 7.787 1.300 RESID 45 (V): HA 4.574 4.574 5.158 -0.584 RESID 45 (V): CA 62.195 62.195 60.004 2.191 RESID 45 (V): CB 34.244 34.244 34.764 -0.520 RESID 45 (V): H 10.055 10.055 9.044 1.011 RESID 46 (L): HA 5.150 5.150 4.984 0.166 RESID 46 (L): CA 52.895 52.895 53.255 -0.360 RESID 46 (L): CB 42.210 42.210 43.373 -1.163 RESID 46 (L): H 9.551 9.551 8.624 0.927 RESID 47 (N): HA 4.692 4.692 4.551 0.141 RESID 47 (N): CA 52.184 52.184 51.117 1.067 RESID 47 (N): CB 37.987 37.987 37.788 0.199 RESID 47 (N): H 8.851 8.851 8.172 0.679 RESID 48 (T): HA 5.213 5.213 4.463 0.750 RESID 48 (T): CA 60.090 60.090 60.948 -0.858 RESID 48 (T): CB 71.958 71.958 70.909 1.049 RESID 48 (T): H 7.355 7.355 7.457 -0.102 RESID 49 (S): HA 4.309 4.309 4.604 -0.295 RESID 49 (S): CA 60.304 60.304 58.259 2.045 RESID 49 (S): CB 62.910 62.910 62.412 0.498 RESID 50 (K): HA 4.717 4.717 4.498 0.219 RESID 50 (K): CA 54.915 54.915 55.616 -0.701 RESID 50 (K): CB 33.337 33.337 34.040 -0.703 RESID 50 (K): H 8.146 8.146 7.312 0.834 RESID 51 (G): CA 44.595 44.595 44.519 0.076 RESID 51 (G): H 7.324 7.324 7.567 -0.243 RESID 52 (L): HA 5.201 5.201 4.435 0.766 RESID 52 (L): CA 53.686 53.686 55.657 -1.971 RESID 52 (L): CB 44.123 44.123 42.729 1.394 RESID 52 (L): H 9.021 9.021 7.959 1.062 RESID 53 (V): HA 4.881 4.881 4.520 0.361 RESID 53 (V): CA 59.764 59.764 60.839 -1.075 RESID 53 (V): CB 34.605 34.605 35.653 -1.048 RESID 53 (V): H 8.604 8.604 7.697 0.907 RESID 54 (L): HA 5.663 5.663 5.141 0.522 RESID 54 (L): CA 52.640 52.640 53.105 -0.465 RESID 54 (L): CB 43.750 43.750 43.939 -0.189 RESID 54 (L): H 8.580 8.580 8.819 -0.239 RESID 55 (V): HA 4.390 4.390 3.881 0.509 RESID 55 (V): CA 64.123 64.123 63.692 0.431 RESID 55 (V): CB 31.141 31.141 31.584 -0.443 RESID 55 (V): H 9.383 9.383 8.743 0.640 RESID 56 (D): HA 4.671 4.671 4.677 -0.006 RESID 56 (D): CA 58.477 58.477 53.117 5.360 RESID 56 (D): CB 41.676 41.676 41.743 -0.068 RESID 56 (D): H 9.295 9.295 7.560 1.735 RESID 57 (S): HA 4.403 4.403 4.455 -0.052 RESID 57 (S): CA 55.002 55.002 58.773 -3.771 RESID 57 (S): CB 65.986 65.986 64.146 1.840 RESID 57 (S): H 8.292 8.292 8.031 0.261 RESID 58 (S): HA 4.451 4.451 4.804 -0.353 RESID 58 (S): CA 57.535 57.535 57.269 0.266 RESID 58 (S): CB 64.055 64.055 64.473 -0.418 RESID 58 (S): H 7.694 7.694 8.290 -0.596 RESID 59 (W): HA 4.256 4.256 4.754 -0.498 RESID 59 (W): CA 58.455 58.455 60.075 -1.620 RESID 59 (W): CB 31.091 31.091 30.264 0.827 RESID 59 (W): H 7.501 7.501 8.652 -1.151 RESID 60 (D): HA 4.609 4.609 5.208 -0.599 RESID 60 (D): CA 52.535 52.535 53.741 -1.206 RESID 60 (D): CB 42.808 42.808 43.841 -1.033 RESID 60 (D): H 7.353 7.353 7.893 -0.540 RESID 61 (D): HA 4.589 4.589 4.265 0.324 RESID 61 (D): CA 59.208 59.208 57.996 1.212 RESID 61 (D): CB 42.248 42.248 40.549 1.699 RESID 61 (D): H 8.815 8.815 8.606 0.209 RESID 62 (K): HA 4.097 4.097 4.147 -0.050 RESID 62 (K): CA 60.055 60.055 58.399 1.656 RESID 62 (K): CB 32.142 32.142 32.354 -0.212 RESID 62 (K): H 8.207 8.207 8.318 -0.111 RESID 63 (L): HA 4.212 4.212 4.290 -0.078 RESID 63 (L): CA 57.786 57.786 57.406 0.380 RESID 63 (L): CB 43.917 43.917 42.651 1.266 RESID 63 (L): H 9.540 9.540 7.727 1.813 RESID 64 (T): HA 4.240 4.240 3.959 0.281 RESID 64 (T): CA 67.679 67.679 65.916 1.763 RESID 64 (T): CB 68.510 68.510 68.515 -0.005 RESID 64 (T): H 7.694 7.694 8.546 -0.852 RESID 65 (K): HA 3.685 3.685 3.939 -0.254 RESID 65 (K): CA 61.029 61.029 59.883 1.146 RESID 65 (K): CB 32.490 32.490 32.401 0.089 RESID 65 (K): H 8.611 8.611 7.709 0.902 RESID 66 (E): HA 4.056 4.056 4.216 -0.160 RESID 66 (E): CA 59.828 59.828 57.950 1.878 RESID 66 (E): CB 29.380 29.380 29.733 -0.353 RESID 66 (E): H 7.582 7.582 7.720 -0.138 RESID 67 (L): HA 4.041 4.041 4.138 -0.097 RESID 67 (L): CA 58.644 58.644 57.377 1.266 RESID 67 (L): CB 41.629 41.629 42.231 -0.602 RESID 67 (L): H 8.488 8.488 7.509 0.979 RESID 68 (I): HA 3.440 3.440 3.634 -0.194 RESID 68 (I): CA 65.421 65.421 65.363 0.058 RESID 68 (I): CB 37.573 37.573 37.430 0.143 RESID 68 (I): H 8.301 8.301 8.295 0.006 RESID 69 (E): HA 4.051 4.051 4.046 0.005 RESID 69 (E): H 8.322 8.322 7.838 0.484 RESID 70 (M): HA 4.058 4.058 4.217 -0.159 RESID 70 (M): CA 59.758 59.758 58.147 1.611 RESID 70 (M): CB 33.781 33.781 33.033 0.748 RESID 70 (M): H 8.430 8.430 7.317 1.113 RESID 71 (V): HA 4.015 4.015 3.734 0.281 RESID 71 (V): CA 65.416 65.416 65.944 -0.528 RESID 71 (V): CB 30.979 30.979 31.515 -0.535 RESID 71 (V): H 8.478 8.478 7.268 1.210 RESID 72 (E): HA 4.522 4.522 4.578 -0.056 RESID 72 (E): CA 60.104 60.104 56.193 3.911 RESID 72 (E): CB 28.779 28.779 28.234 0.545 RESID 72 (E): H 8.827 8.827 7.885 0.942 RESID 73 (K): HA 4.115 4.115 4.399 -0.284 RESID 73 (K): CA 58.927 58.927 57.458 1.469 RESID 73 (K): CB 32.395 32.395 34.406 -2.011 RESID 73 (K): H 7.682 7.682 7.854 -0.172 RESID 74 (K): HA 3.933 3.933 4.314 -0.381 RESID 74 (K): CA 58.415 58.415 57.359 1.056 RESID 74 (K): CB 31.427 31.427 32.327 -0.899 RESID 75 (F): HA 4.454 4.454 4.485 -0.031 RESID 75 (F): CA 58.593 58.593 56.722 1.871 RESID 75 (F): CB 39.159 39.159 38.392 0.767 RESID 75 (F): H 8.154 8.154 7.295 0.859 RESID 76 (Q): HA 3.974 3.974 3.930 0.044 RESID 76 (Q): CA 56.453 56.453 56.666 -0.213 RESID 76 (Q): CB 25.875 25.875 26.056 -0.181 RESID 76 (Q): H 7.800 7.800 8.265 -0.465 RESID 77 (K): HA 4.595 4.595 4.516 0.079 RESID 77 (K): CA 54.703 54.703 54.415 0.288 RESID 77 (K): CB 37.541 37.541 36.675 0.866 RESID 77 (K): H 7.535 7.535 8.167 -0.632 RESID 78 (R): HA 4.537 4.537 4.717 -0.180 RESID 78 (R): CA 54.332 54.332 54.310 0.022 RESID 78 (R): CB 31.710 31.710 31.887 -0.177 RESID 78 (R): H 8.130 8.130 8.316 -0.186 RESID 79 (V): HA 4.576 4.576 4.228 0.348 RESID 79 (V): CA 62.193 62.193 62.605 -0.411 RESID 79 (V): CB 31.410 31.410 31.831 -0.421 RESID 79 (V): H 10.202 10.202 9.221 0.981 RESID 80 (T): HA 4.620 4.620 4.522 0.098 RESID 80 (T): CA 62.470 62.470 60.619 1.851 RESID 80 (T): CB 69.248 69.248 70.069 -0.821 RESID 80 (T): H 9.041 9.041 8.229 0.812 RESID 81 (D): HA 5.798 5.798 5.054 0.744 RESID 81 (D): CA 53.264 53.264 54.176 -0.912 RESID 81 (D): CB 47.722 47.722 44.998 2.724 RESID 81 (D): H 7.238 7.238 7.560 -0.322 RESID 82 (V): HA 5.561 5.561 4.741 0.820 RESID 82 (V): CA 59.421 59.421 61.118 -1.697 RESID 82 (V): CB 36.410 36.410 34.252 2.158 RESID 82 (V): H 9.434 9.434 8.994 0.440 RESID 83 (I): HA 4.500 4.500 4.138 0.362 RESID 83 (I): CA 61.020 61.020 61.980 -0.960 RESID 83 (I): CB 40.807 40.807 38.331 2.476 RESID 83 (I): H 8.861 8.861 8.844 0.017 RESID 84 (I): HA 5.056 5.056 4.418 0.638 RESID 84 (I): CA 58.350 58.350 58.385 -0.035 RESID 84 (I): CB 37.697 37.697 38.100 -0.403 RESID 84 (I): H 8.597 8.597 8.579 0.018 RESID 85 (T): HA 4.411 4.411 4.245 0.166 RESID 85 (T): CA 64.165 64.165 63.720 0.445 RESID 85 (T): CB 70.032 70.032 69.909 0.123 RESID 85 (T): H 11.087 11.087 8.683 2.404 RESID 86 (H): HA 4.750 4.750 5.264 -0.514 RESID 86 (H): CA 58.114 58.114 53.119 4.995 RESID 86 (H): CB 28.153 28.153 32.168 -4.015 RESID 86 (H): H 7.150 7.150 7.063 0.087 RESID 87 (A): HA 4.341 4.341 4.241 0.100 RESID 87 (A): CA 51.532 51.532 51.521 0.011 RESID 87 (A): CB 17.393 17.393 18.497 -1.104 RESID 87 (A): H 8.764 8.764 8.195 0.569 RESID 88 (H): HA 5.402 5.402 4.716 0.686 RESID 88 (H): CA 52.580 52.580 54.908 -2.328 RESID 88 (H): CB 35.447 35.447 33.962 1.485 RESID 88 (H): H 6.264 6.264 7.612 -1.348 RESID 89 (A): HA 3.649 3.649 4.190 -0.541 RESID 89 (A): CA 55.973 55.973 55.580 0.393 RESID 89 (A): CB 19.881 19.881 19.157 0.724 RESID 89 (A): H 8.945 8.945 8.892 0.053 RESID 90 (D): HA 2.403 2.403 3.973 -1.570 RESID 90 (D): CA 56.569 56.569 53.959 2.610 RESID 90 (D): CB 36.149 36.149 39.459 -3.309 RESID 90 (D): H 8.199 8.199 8.392 -0.193 RESID 91 (R): HA 3.885 3.885 4.410 -0.524 RESID 91 (R): CA 54.637 54.637 56.297 -1.660 RESID 91 (R): H 6.732 6.732 7.867 -1.135 RESID 92 (I): HA 3.953 3.953 4.573 -0.620 RESID 92 (I): CA 60.877 60.877 60.147 0.730 RESID 92 (I): CB 42.620 42.620 36.941 5.679 RESID 92 (I): H 7.824 7.824 8.433 -0.609 RESID 93 (G): CA 47.287 47.287 47.750 -0.463 RESID 93 (G): H 8.442 8.442 7.865 0.577 RESID 94 (G): CA 44.545 44.545 43.664 0.881 RESID 94 (G): H 7.261 7.261 7.842 -0.581 RESID 95 (I): HA 3.935 3.935 3.681 0.254 RESID 95 (I): CA 63.878 63.878 64.412 -0.534 RESID 95 (I): CB 38.268 38.268 38.445 -0.177 RESID 95 (I): H 8.182 8.182 8.234 -0.052 RESID 96 (K): HA 3.952 3.952 4.096 -0.144 RESID 96 (K): CA 61.362 61.362 58.850 2.512 RESID 96 (K): CB 31.499 31.499 31.640 -0.141 RESID 96 (K): H 9.288 9.288 8.500 0.788 RESID 97 (T): HA 3.855 3.855 4.140 -0.285 RESID 97 (T): CA 67.432 67.432 65.542 1.890 RESID 97 (T): CB 68.034 68.034 68.830 -0.796 RESID 97 (T): H 7.923 7.923 7.703 0.220 RESID 98 (L): HA 3.810 3.810 4.020 -0.210 RESID 98 (L): CA 58.135 58.135 57.632 0.503 RESID 98 (L): CB 39.332 39.332 41.374 -2.042 RESID 98 (L): H 7.697 7.697 8.255 -0.558 RESID 99 (K): HA 4.114 4.114 4.374 -0.260 RESID 99 (K): CA 59.620 59.620 56.168 3.452 RESID 99 (K): CB 31.762 31.762 31.732 0.030 RESID 99 (K): H 8.292 8.292 7.287 1.005 RESID 100 (E): HA 4.101 4.101 4.426 -0.325 RESID 100 (E): CA 59.229 59.229 57.395 1.834 RESID 100 (E): CB 29.644 29.644 31.628 -1.984 RESID 100 (E): H 8.499 8.499 7.880 0.619 RESID 101 (R): HA 4.427 4.427 4.558 -0.131 RESID 101 (R): CA 55.717 55.717 55.313 0.404 RESID 101 (R): CB 31.584 31.584 30.648 0.936 RESID 101 (R): H 7.511 7.511 7.575 -0.064 RESID 102 (G): CA 46.395 46.395 44.997 1.398 RESID 102 (G): H 7.886 7.886 8.378 -0.492 RESID 103 (I): HA 3.601 3.601 4.187 -0.586 RESID 103 (I): CA 61.475 61.475 60.356 1.119 RESID 103 (I): CB 38.442 38.442 39.076 -0.634 RESID 103 (I): H 8.115 8.115 7.651 0.464 RESID 104 (K): HA 3.994 3.994 4.468 -0.474 RESID 104 (K): CA 57.243 57.243 54.107 3.136 RESID 104 (K): CB 33.070 33.070 33.946 -0.876 RESID 104 (K): H 7.444 7.444 8.289 -0.845 RESID 105 (A): HA 4.942 4.942 4.670 0.272 RESID 105 (A): CA 49.317 49.317 50.301 -0.984 RESID 105 (A): CB 17.978 17.978 18.835 -0.857 RESID 105 (A): H 8.639 8.639 8.694 -0.055 RESID 106 (H): HA 5.102 5.102 4.427 0.675 RESID 106 (H): CA 56.152 56.152 57.599 -1.447 RESID 106 (H): CB 29.570 29.570 30.320 -0.750 RESID 106 (H): H 9.346 9.346 7.992 1.354 RESID 107 (S): HA 4.987 4.987 4.692 0.295 RESID 107 (S): CA 58.507 58.507 57.699 0.808 RESID 107 (S): CB 67.160 67.160 65.451 1.709 RESID 107 (S): H 8.509 8.509 8.340 0.169 RESID 108 (T): HA 4.901 4.901 4.532 0.369 RESID 108 (T): CA 61.886 61.886 61.304 0.582 RESID 108 (T): CB 70.413 70.413 70.215 0.199 RESID 108 (T): H 10.128 10.128 8.171 1.957 RESID 109 (A): HA 4.157 4.157 3.974 0.183 RESID 109 (A): CA 55.979 55.979 55.261 0.718 RESID 109 (A): CB 17.745 17.745 18.406 -0.661 RESID 109 (A): H 9.041 9.041 8.691 0.350 RESID 110 (L): HA 4.234 4.234 4.016 0.218 RESID 110 (L): CA 57.791 57.791 57.268 0.523 RESID 110 (L): CB 40.935 40.935 41.794 -0.859 RESID 110 (L): H 8.208 8.208 7.878 0.330 RESID 111 (T): HA 4.068 4.068 4.100 -0.032 RESID 111 (T): CA 66.403 66.403 66.368 0.035 RESID 111 (T): CB 67.638 67.638 68.563 -0.925 RESID 111 (T): H 8.137 8.137 7.459 0.678 RESID 112 (A): HA 3.849 3.849 4.328 -0.479 RESID 112 (A): CA 55.888 55.888 54.407 1.481 RESID 112 (A): CB 17.294 17.294 18.325 -1.031 RESID 112 (A): H 7.444 7.444 7.556 -0.112 RESID 113 (E): HA 4.088 4.088 4.109 -0.021 RESID 113 (E): CA 59.386 59.386 58.630 0.756 RESID 113 (E): CB 29.692 29.692 29.377 0.315 RESID 113 (E): H 7.997 7.997 7.629 0.368 RESID 114 (L): HA 4.086 4.086 4.441 -0.355 RESID 114 (L): CA 57.653 57.653 55.577 2.076 RESID 114 (L): CB 41.014 41.014 42.506 -1.492 RESID 114 (L): H 8.540 8.540 7.466 1.074 RESID 115 (A): HA 4.095 4.095 4.198 -0.103 RESID 115 (A): CA 56.243 56.243 55.470 0.773 RESID 115 (A): CB 18.388 18.388 18.270 0.118 RESID 115 (A): H 8.820 8.820 7.558 1.262 RESID 116 (K): HA 4.372 4.372 4.067 0.305 RESID 116 (K): CA 59.279 59.279 58.744 0.535 RESID 116 (K): CB 32.241 32.241 31.942 0.299 RESID 116 (K): H 7.623 7.623 7.734 -0.111 RESID 117 (K): CB 32.613 32.613 32.127 0.486 RESID 117 (K): H 8.085 8.085 7.977 0.108 RESID 118 (N): HA 4.912 4.912 4.740 0.172 RESID 118 (N): CA 53.232 53.232 53.850 -0.618 RESID 118 (N): CB 39.311 39.311 40.237 -0.926 RESID 118 (N): H 8.077 8.077 8.164 -0.087 RESID 119 (G): CA 45.904 45.904 44.742 1.162 RESID 119 (G): H 7.781 7.781 7.883 -0.102 RESID 120 (Y): HA 4.833 4.833 4.325 0.508 RESID 120 (Y): CA 57.608 57.608 58.960 -1.352 RESID 120 (Y): CB 40.496 40.496 38.827 1.669 RESID 120 (Y): H 8.299 8.299 7.329 0.970 RESID 121 (E): HA 4.155 4.155 4.378 -0.223 RESID 121 (E): CA 57.018 57.018 56.491 0.527 RESID 121 (E): CB 30.259 30.259 30.007 0.252 RESID 121 (E): H 8.003 8.003 8.818 -0.815 RESID 122 (E): HA 4.397 4.397 4.126 0.271 RESID 122 (E): CA 55.238 55.238 56.474 -1.236 RESID 122 (E): CB 31.703 31.703 29.460 2.243 RESID 122 (E): H 8.268 8.268 8.161 0.107 RESID 123 (P): HA 4.756 4.756 4.445 0.311 RESID 123 (P): CA 61.664 61.664 62.287 -0.623 RESID 123 (P): CB 30.926 30.926 32.479 -1.553 RESID 124 (L): HA 4.005 4.005 4.033 -0.028 RESID 124 (L): CA 57.828 57.828 56.220 1.608 RESID 124 (L): CB 44.024 44.024 41.764 2.260 RESID 124 (L): H 8.829 8.829 8.221 0.608 RESID 125 (G): CA 47.138 47.138 45.611 1.527 RESID 125 (G): H 7.413 7.413 7.859 -0.446 RESID 126 (D): HA 4.473 4.473 4.736 -0.263 RESID 126 (D): CA 54.331 54.331 53.854 0.477 RESID 126 (D): CB 40.297 40.297 41.931 -1.633 RESID 126 (D): H 9.772 9.772 8.225 1.547 RESID 127 (L): HA 4.411 4.411 4.614 -0.203 RESID 127 (L): CA 54.710 54.710 53.296 1.414 RESID 127 (L): CB 41.142 41.142 45.942 -4.800 RESID 127 (L): H 8.521 8.521 7.623 0.898 RESID 128 (Q): HA 4.537 4.537 4.623 -0.086 RESID 128 (Q): CA 54.371 54.371 55.300 -0.929 RESID 128 (Q): CB 29.681 29.681 30.245 -0.564 RESID 128 (Q): H 7.960 7.960 8.141 -0.181 RESID 129 (T): HA 4.434 4.434 4.072 0.362 RESID 129 (T): CA 68.716 68.716 65.660 3.056 RESID 129 (T): CB 67.501 67.501 68.932 -1.431 RESID 129 (T): H 8.444 8.444 8.212 0.232 RESID 130 (V): HA 5.152 5.152 4.389 0.763 RESID 130 (V): CA 62.024 62.024 60.697 1.327 RESID 130 (V): CB 34.541 34.541 35.121 -0.580 RESID 130 (V): H 7.549 7.549 7.395 0.154 RESID 131 (T): HA 4.720 4.720 4.515 0.205 RESID 131 (T): CA 62.271 62.271 61.604 0.667 RESID 131 (T): CB 71.331 71.331 71.517 -0.186 RESID 131 (T): H 8.691 8.691 8.504 0.187 RESID 132 (N): HA 5.409 5.409 4.920 0.489 RESID 132 (N): CA 53.605 53.605 53.693 -0.088 RESID 132 (N): CB 40.850 40.850 38.313 2.537 RESID 132 (N): H 9.008 9.008 8.739 0.269 RESID 133 (L): HA 4.521 4.521 4.226 0.295 RESID 133 (L): CA 53.672 53.672 54.687 -1.015 RESID 133 (L): CB 45.607 45.607 42.511 3.096 RESID 133 (L): H 9.245 9.245 7.920 1.325 RESID 134 (K): HA 4.817 4.817 4.576 0.241 RESID 134 (K): CA 55.520 55.520 55.630 -0.110 RESID 134 (K): CB 34.943 34.943 34.299 0.644 RESID 134 (K): H 8.057 8.057 7.749 0.308 RESID 135 (F): HA 4.830 4.830 4.691 0.139 RESID 135 (F): CA 55.512 55.512 57.033 -1.522 RESID 135 (F): CB 41.064 41.064 39.339 1.725 RESID 135 (F): H 8.730 8.730 8.172 0.558 RESID 136 (G): CA 47.668 47.668 46.649 1.019 RESID 136 (G): H 8.873 8.873 8.787 0.086 RESID 137 (N): HA 4.731 4.731 4.927 -0.196 RESID 137 (N): CA 53.394 53.394 52.370 1.024 RESID 137 (N): CB 38.485 38.485 38.667 -0.182 RESID 138 (M): HA 5.130 5.130 4.759 0.371 RESID 138 (M): CA 55.040 55.040 54.663 0.377 RESID 138 (M): CB 34.025 34.025 36.874 -2.849 RESID 138 (M): H 8.306 8.306 7.643 0.663 RESID 139 (K): HA 4.787 4.787 4.676 0.111 RESID 139 (K): CA 55.971 55.971 55.165 0.806 RESID 139 (K): CB 34.958 34.958 33.505 1.454 RESID 139 (K): H 7.939 7.939 8.333 -0.394 RESID 140 (V): HA 4.675 4.675 4.864 -0.189 RESID 140 (V): CA 61.263 61.263 59.919 1.344 RESID 140 (V): CB 36.626 36.626 36.005 0.621 RESID 140 (V): H 8.674 8.674 8.755 -0.081 RESID 141 (E): HA 5.821 5.821 5.182 0.639 RESID 141 (E): CA 54.295 54.295 55.421 -1.126 RESID 141 (E): CB 34.236 34.236 33.773 0.463 RESID 141 (E): H 9.576 9.576 9.344 0.232 RESID 142 (T): HA 5.450 5.450 4.757 0.693 RESID 142 (T): CA 60.561 60.561 62.420 -1.859 RESID 142 (T): CB 68.968 68.968 70.196 -1.228 RESID 142 (T): H 9.592 9.592 8.418 1.174 RESID 143 (F): HA 6.000 6.000 4.862 1.138 RESID 143 (F): CA 54.743 54.743 58.225 -3.482 RESID 143 (F): CB 42.998 42.998 43.054 -0.056 RESID 144 (Y): HA 5.283 5.283 4.913 0.370 RESID 144 (Y): CA 53.337 53.337 53.248 0.090 RESID 144 (Y): CB 38.585 38.585 39.216 -0.631 RESID 144 (Y): H 8.788 8.788 7.565 1.223 RESID 145 (P): HA 3.729 3.729 4.209 -0.480 RESID 145 (P): CA 62.473 62.473 63.235 -0.762 RESID 145 (P): CB 32.527 32.527 32.563 -0.036 RESID 146 (G): CA 43.399 43.399 44.213 -0.814 RESID 147 (K): HA 4.061 4.061 4.213 -0.152 RESID 147 (K): CA 56.102 56.102 56.023 0.079 RESID 147 (K): CB 34.099 34.099 32.230 1.869 RESID 147 (K): H 7.881 7.881 8.069 -0.188 RESID 148 (G): CA 47.594 47.594 45.539 2.055 RESID 148 (G): H 7.956 7.956 7.710 0.246 RESID 149 (H): HA 3.122 3.122 3.878 -0.756 RESID 149 (H): CA 58.862 58.862 57.633 1.229 RESID 149 (H): CB 27.259 27.259 29.911 -2.652 RESID 149 (H): H 6.821 6.821 7.973 -1.152 RESID 150 (T): HA 4.674 4.674 4.632 0.042 RESID 150 (T): CA 59.460 59.460 59.145 0.315 RESID 150 (T): CB 73.184 73.184 72.113 1.071 RESID 150 (T): H 7.367 7.367 6.962 0.405 RESID 151 (E): HA 3.532 3.532 3.952 -0.420 RESID 151 (E): CA 58.200 58.200 59.280 -1.080 RESID 151 (E): CB 30.725 30.725 29.880 0.845 RESID 151 (E): H 9.712 9.712 9.018 0.694 RESID 152 (D): HA 4.497 4.497 4.703 -0.206 RESID 152 (D): CA 53.742 53.742 51.530 2.212 RESID 152 (D): CB 41.849 41.849 39.302 2.547 RESID 152 (D): H 9.462 9.462 7.979 1.483 RESID 153 (N): HA 4.769 4.769 5.023 -0.254 RESID 153 (N): CA 54.234 54.234 52.875 1.359 RESID 153 (N): CB 39.357 39.357 40.718 -1.361 RESID 153 (N): H 6.492 6.492 7.686 -1.194 RESID 154 (I): HA 5.415 5.415 4.654 0.761 RESID 154 (I): CA 59.877 59.877 59.492 0.385 RESID 154 (I): CB 42.210 42.210 42.115 0.095 RESID 154 (I): H 8.511 8.511 8.048 0.463 RESID 155 (V): HA 5.157 5.157 4.688 0.469 RESID 155 (V): CA 58.866 58.866 59.959 -1.093 RESID 155 (V): CB 33.792 33.792 34.653 -0.861 RESID 155 (V): H 9.101 9.101 8.712 0.389 RESID 156 (V): HA 5.124 5.124 4.319 0.805 RESID 156 (V): CA 60.974 60.974 61.866 -0.892 RESID 156 (V): CB 34.934 34.934 33.697 1.236 RESID 156 (V): H 8.085 8.085 7.836 0.249 RESID 157 (W): HA 5.583 5.583 4.990 0.593 RESID 157 (W): CA 54.349 54.349 55.299 -0.950 RESID 157 (W): CB 34.325 34.325 34.148 0.177 RESID 157 (W): H 10.217 10.217 9.219 0.998 RESID 158 (L): HA 5.203 5.203 4.805 0.398 RESID 158 (L): CA 50.440 50.440 51.317 -0.877 RESID 158 (L): CB 41.222 41.222 42.967 -1.745 RESID 158 (L): H 8.041 8.041 6.849 1.192 RESID 159 (P): HA 3.721 3.721 4.284 -0.563 RESID 159 (P): CA 64.052 64.052 63.637 0.415 RESID 159 (P): CB 32.708 32.708 30.346 2.361 RESID 160 (Q): HA 3.956 3.956 4.057 -0.101 RESID 160 (Q): CA 57.278 57.278 56.322 0.956 RESID 160 (Q): CB 28.404 28.404 30.554 -2.150 RESID 160 (Q): H 8.853 8.853 8.173 0.680 RESID 161 (Y): HA 4.709 4.709 4.542 0.167 RESID 161 (Y): CA 56.464 56.464 57.730 -1.266 RESID 161 (Y): CB 42.225 42.225 39.337 2.888 RESID 162 (N): HA 3.363 3.363 3.771 -0.408 RESID 162 (N): CA 54.803 54.803 54.135 0.668 RESID 162 (N): CB 35.926 35.926 36.449 -0.523 RESID 162 (N): H 7.555 7.555 7.835 -0.280 RESID 163 (I): HA 4.561 4.561 4.404 0.157 RESID 163 (I): CA 60.430 60.430 60.727 -0.297 RESID 163 (I): CB 41.735 41.735 38.748 2.987 RESID 163 (I): H 6.216 6.216 7.255 -1.039 RESID 164 (L): HA 5.357 5.357 5.112 0.245 RESID 164 (L): CA 52.736 52.736 53.740 -1.004 RESID 164 (L): CB 46.315 46.315 45.915 0.400 RESID 164 (L): H 8.933 8.933 8.392 0.541 RESID 165 (V): HA 4.299 4.299 4.510 -0.210 RESID 165 (V): CA 62.192 62.192 60.204 1.988 RESID 165 (V): CB 30.301 30.301 30.466 -0.165 RESID 165 (V): H 10.434 10.434 8.575 1.859 RESID 166 (G): CA 45.835 45.835 46.791 -0.956 RESID 166 (G): H 8.808 8.808 8.746 0.062 RESID 167 (G): CA 45.287 45.287 44.978 0.309 RESID 167 (G): H 7.777 7.777 7.753 0.024 RESID 168 (C): HA 4.461 4.461 4.375 0.086 RESID 168 (C): CA 63.031 63.031 60.463 2.568 RESID 168 (C): CB 29.612 29.612 26.049 3.563 RESID 168 (C): H 8.204 8.204 8.573 -0.369 RESID 169 (L): HA 3.972 3.972 4.567 -0.595 RESID 169 (L): CA 56.335 56.335 57.535 -1.200 RESID 169 (L): CB 44.130 44.130 42.981 1.149 RESID 169 (L): H 6.680 6.680 7.885 -1.205 RESID 170 (V): HA 4.419 4.419 4.156 0.263 RESID 170 (V): CA 61.204 61.204 61.599 -0.396 RESID 170 (V): CB 34.117 34.117 31.452 2.665 RESID 170 (V): H 7.781 7.781 7.807 -0.026 RESID 171 (K): HA 4.781 4.781 4.328 0.453 RESID 171 (K): CA 52.404 52.404 56.398 -3.994 RESID 171 (K): CB 32.301 32.301 33.383 -1.082 RESID 171 (K): H 8.488 8.488 7.664 0.824 RESID 172 (S): HA 4.594 4.594 4.460 0.134 RESID 172 (S): CA 57.699 57.699 58.423 -0.724 RESID 172 (S): CB 64.263 64.263 65.007 -0.744 RESID 172 (S): H 8.473 8.473 8.643 -0.170 RESID 173 (T): HA 3.100 3.100 3.456 -0.356 RESID 173 (T): CA 64.804 64.804 63.941 0.863 RESID 173 (T): CB 68.111 68.111 68.771 -0.660 RESID 173 (T): H 8.275 8.275 8.499 -0.224 RESID 174 (S): HA 4.345 4.345 4.196 0.149 RESID 174 (S): CA 58.978 58.978 58.915 0.063 RESID 174 (S): CB 63.409 63.409 63.278 0.131 RESID 174 (S): H 7.970 7.970 7.834 0.136 RESID 175 (A): HA 4.539 4.539 4.190 0.349 RESID 175 (A): CA 52.727 52.727 52.866 -0.139 RESID 175 (A): CB 19.661 19.661 19.808 -0.147 RESID 175 (A): H 7.814 7.814 7.390 0.424 RESID 176 (K): HA 4.610 4.610 4.450 0.160 RESID 176 (K): CA 55.117 55.117 57.625 -2.508 RESID 176 (K): CB 33.117 33.117 34.101 -0.984 RESID 176 (K): H 8.914 8.914 8.658 0.256 RESID 177 (D): HA 4.690 4.690 4.719 -0.029 RESID 177 (D): CA 52.828 52.828 53.064 -0.236 RESID 177 (D): CB 42.912 42.912 43.722 -0.810 RESID 177 (D): H 7.867 7.867 7.680 0.187 RESID 178 (L): HA 4.029 4.029 4.283 -0.254 RESID 178 (L): CA 55.498 55.498 55.494 0.004 RESID 178 (L): CB 42.242 42.242 42.675 -0.433 RESID 178 (L): H 8.333 8.333 8.537 -0.204 RESID 179 (G): CA 45.294 45.294 44.413 0.881 RESID 179 (G): H 8.715 8.715 7.448 1.267 RESID 180 (N): HA 4.676 4.676 4.691 -0.015 RESID 180 (N): CA 53.729 53.729 53.257 0.472 RESID 180 (N): CB 38.246 38.246 39.196 -0.950 RESID 180 (N): H 8.855 8.855 8.618 0.237 RESID 181 (V): HA 4.751 4.751 4.586 0.165 RESID 181 (V): CA 60.486 60.486 61.288 -0.803 RESID 181 (V): CB 31.566 31.566 31.962 -0.397 RESID 181 (V): H 8.524 8.524 8.158 0.366 RESID 182 (A): HA 4.154 4.154 4.059 0.095 RESID 182 (A): CA 55.955 55.955 54.687 1.268 RESID 182 (A): CB 18.480 18.480 18.923 -0.443 RESID 182 (A): H 8.189 8.189 7.889 0.300 RESID 183 (D): HA 4.920 4.920 4.709 0.211 RESID 183 (D): CA 52.898 52.898 53.263 -0.365 RESID 183 (D): CB 41.451 41.451 39.992 1.459 RESID 183 (D): H 8.082 8.082 8.274 -0.192 RESID 184 (A): HA 4.419 4.419 4.508 -0.089 RESID 184 (A): CA 51.222 51.222 51.114 0.108 RESID 184 (A): CB 22.332 22.332 22.066 0.266 RESID 184 (A): H 7.058 7.058 7.167 -0.109 RESID 185 (Y): HA 4.646 4.646 4.815 -0.169 RESID 185 (Y): CA 56.712 56.712 57.434 -0.722 RESID 185 (Y): CB 38.371 38.371 37.740 0.631 RESID 185 (Y): H 8.844 8.844 8.823 0.021 RESID 186 (V): HA 4.120 4.120 4.013 0.107 RESID 186 (V): CA 67.234 67.234 66.094 1.140 RESID 186 (V): CB 31.720 31.720 31.916 -0.196 RESID 186 (V): H 8.626 8.626 8.521 0.105 RESID 187 (N): HA 4.801 4.801 4.625 0.176 RESID 187 (N): CA 55.707 55.707 55.595 0.112 RESID 187 (N): CB 38.024 38.024 38.488 -0.464 RESID 187 (N): H 8.887 8.887 8.678 0.209 RESID 188 (E): HA 4.505 4.505 4.411 0.094 RESID 188 (E): CA 58.127 58.127 57.899 0.228 RESID 188 (E): CB 31.015 31.015 29.855 1.160 RESID 188 (E): H 7.957 7.957 7.637 0.320 RESID 189 (W): HA 4.712 4.712 4.505 0.207 RESID 189 (W): CA 59.561 59.561 60.803 -1.242 RESID 189 (W): CB 30.777 30.777 29.107 1.670 RESID 189 (W): H 8.065 8.065 8.861 -0.796 RESID 190 (S): HA 4.021 4.021 4.075 -0.054 RESID 190 (S): CA 62.020 62.020 61.939 0.081 RESID 190 (S): CB 62.016 62.016 63.012 -0.996 RESID 190 (S): H 8.468 8.468 8.427 0.041 RESID 191 (T): HA 4.035 4.035 4.187 -0.152 RESID 191 (T): CA 66.332 66.332 65.994 0.338 RESID 191 (T): CB 68.522 68.522 68.739 -0.217 RESID 191 (T): H 7.580 7.580 7.557 0.023 RESID 192 (S): HA 4.247 4.247 4.093 0.154 RESID 192 (S): CA 62.217 62.217 61.720 0.497 RESID 192 (S): CB 62.028 62.028 62.605 -0.577 RESID 192 (S): H 8.616 8.616 8.159 0.457 RESID 193 (I): HA 3.753 3.753 3.845 -0.092 RESID 193 (I): CA 64.397 64.397 64.269 0.128 RESID 193 (I): CB 35.777 35.777 36.882 -1.105 RESID 193 (I): H 8.172 8.172 8.515 -0.343 RESID 194 (E): HA 4.063 4.063 4.033 0.030 RESID 194 (E): CA 60.461 60.461 59.181 1.280 RESID 194 (E): CB 29.036 29.036 29.184 -0.148 RESID 194 (E): H 8.673 8.673 7.899 0.774 RESID 195 (N): HA 4.562 4.562 4.719 -0.157 RESID 195 (N): CA 55.659 55.659 55.698 -0.039 RESID 195 (N): CB 37.410 37.410 39.765 -2.355 RESID 195 (N): H 8.692 8.692 7.848 0.844 RESID 196 (V): HA 3.603 3.603 3.632 -0.029 RESID 196 (V): CA 67.544 67.544 66.513 1.031 RESID 196 (V): CB 31.517 31.517 31.889 -0.372 RESID 196 (V): H 7.775 7.775 7.911 -0.136 RESID 197 (L): HA 4.012 4.012 4.177 -0.165 RESID 197 (L): CA 57.450 57.450 57.892 -0.442 RESID 197 (L): CB 42.363 42.363 41.338 1.025 RESID 197 (L): H 8.167 8.167 8.115 0.052 RESID 198 (K): HA 3.963 3.963 4.022 -0.059 RESID 198 (K): CA 58.050 58.050 58.127 -0.077 RESID 198 (K): CB 33.234 33.234 32.026 1.208 RESID 198 (K): H 8.043 8.043 7.590 0.453 RESID 199 (R): HA 3.622 3.622 3.569 0.053 RESID 199 (R): CA 58.625 58.625 57.140 1.485 RESID 199 (R): CB 30.507 30.507 29.437 1.070 RESID 199 (R): H 7.119 7.119 7.407 -0.288 RESID 200 (Y): HA 4.439 4.439 4.401 0.038 RESID 200 (Y): CA 54.859 54.859 57.121 -2.262 RESID 200 (Y): CB 36.695 36.695 39.183 -2.488 RESID 200 (Y): H 7.276 7.276 7.209 0.067 RESID 201 (R): HA 4.269 4.269 4.588 -0.319 RESID 201 (R): CA 57.139 57.139 56.035 1.105 RESID 201 (R): CB 30.719 30.719 30.790 -0.071 RESID 201 (R): H 7.878 7.878 8.523 -0.645 RESID 202 (N): HA 4.990 4.990 4.889 0.101 RESID 202 (N): CA 52.524 52.524 53.023 -0.499 RESID 202 (N): CB 38.719 38.719 39.491 -0.772 RESID 202 (N): H 8.543 8.543 8.429 0.114 RESID 203 (I): HA 4.105 4.105 4.257 -0.152 RESID 203 (I): CA 62.847 62.847 63.489 -0.641 RESID 203 (I): CB 41.096 41.096 38.170 2.926 RESID 203 (I): H 8.291 8.291 8.121 0.170 RESID 204 (N): HA 5.132 5.132 4.769 0.363 RESID 204 (N): CA 54.513 54.513 53.884 0.629 RESID 204 (N): CB 39.761 39.761 41.251 -1.490 RESID 204 (N): H 9.450 9.450 8.923 0.527 RESID 205 (A): HA 5.051 5.051 4.704 0.347 RESID 205 (A): CA 51.456 51.456 51.856 -0.400 RESID 205 (A): CB 21.904 21.904 21.762 0.142 RESID 205 (A): H 7.439 7.439 7.542 -0.103 RESID 206 (V): HA 5.302 5.302 5.189 0.113 RESID 206 (V): CA 60.200 60.200 59.706 0.494 RESID 206 (V): CB 34.559 34.559 34.804 -0.245 RESID 206 (V): H 8.728 8.728 8.326 0.402 RESID 207 (V): HA 4.630 4.630 4.500 0.130 RESID 207 (V): CA 58.369 58.369 59.271 -0.902 RESID 207 (V): CB 33.700 33.700 33.097 0.603 RESID 207 (V): H 9.038 9.038 8.222 0.816 RESID 208 (P): HA 4.827 4.827 5.194 -0.367 RESID 208 (P): CA 62.077 62.077 62.736 -0.659 RESID 208 (P): CB 32.734 32.734 32.768 -0.034 RESID 209 (G): CA 47.753 47.753 45.797 1.956 RESID 209 (G): H 7.352 7.352 8.397 -1.045 RESID 210 (H): HA 4.493 4.493 4.895 -0.402 RESID 210 (H): CA 55.379 55.379 54.867 0.512 RESID 210 (H): CB 31.233 31.233 30.506 0.727 RESID 210 (H): H 7.733 7.733 8.044 -0.311 RESID 211 (G): CA 43.749 43.749 45.559 -1.810 RESID 211 (G): H 9.424 9.424 8.332 1.092 RESID 212 (E): HA 4.250 4.250 4.502 -0.252 RESID 212 (E): CA 57.154 57.154 55.078 2.076 RESID 212 (E): CB 30.286 30.286 32.475 -2.189 RESID 212 (E): H 8.347 8.347 8.202 0.145 RESID 213 (V): HA 3.943 3.943 4.163 -0.220 RESID 213 (V): CA 64.058 64.058 62.506 1.552 RESID 213 (V): CB 32.179 32.179 31.885 0.294 RESID 213 (V): H 8.389 8.389 8.476 -0.087 RESID 214 (G): CA 45.688 45.688 45.428 0.260 RESID 214 (G): H 8.226 8.226 8.945 -0.719 RESID 215 (D): HA 4.913 4.913 4.745 0.168 RESID 215 (D): CA 52.726 52.726 53.299 -0.573 RESID 215 (D): CB 41.601 41.601 42.281 -0.680 RESID 215 (D): H 8.448 8.448 7.540 0.908 RESID 216 (K): HA 3.996 3.996 4.105 -0.109 RESID 216 (K): CA 59.964 59.964 58.612 1.352 RESID 216 (K): CB 32.526 32.526 32.380 0.146 RESID 216 (K): H 8.721 8.721 8.770 -0.049 RESID 217 (G): CA 47.213 47.213 46.880 0.333 RESID 217 (G): H 9.322 9.322 8.152 1.170 RESID 218 (L): HA 4.324 4.324 3.940 0.384 RESID 218 (L): CA 59.510 59.510 57.480 2.030 RESID 218 (L): CB 41.443 41.443 41.674 -0.231 RESID 218 (L): H 8.558 8.558 7.826 0.732 RESID 219 (L): HA 4.090 4.090 4.070 0.020 RESID 219 (L): CA 59.777 59.777 58.387 1.390 RESID 219 (L): CB 40.352 40.352 41.557 -1.206 RESID 219 (L): H 8.046 8.046 7.508 0.538 RESID 220 (L): HA 4.113 4.113 3.918 0.195 RESID 220 (L): CA 57.987 57.987 57.908 0.079 RESID 220 (L): CB 40.157 40.157 41.380 -1.222 RESID 220 (L): H 7.055 7.055 7.206 -0.151 RESID 221 (H): HA 4.519 4.519 4.245 0.274 RESID 221 (H): CA 58.962 58.962 59.637 -0.675 RESID 221 (H): CB 30.178 30.178 29.948 0.230 RESID 221 (H): H 8.837 8.837 8.644 0.193 RESID 222 (T): HA 4.479 4.479 3.785 0.694 RESID 222 (T): CA 68.781 68.781 67.022 1.759 RESID 222 (T): CB 68.705 68.705 68.311 0.394 RESID 222 (T): H 7.730 7.730 8.165 -0.435 RESID 223 (L): HA 3.943 3.943 3.767 0.176 RESID 223 (L): CA 58.362 58.362 58.168 0.194 RESID 223 (L): CB 41.393 41.393 41.155 0.238 RESID 223 (L): H 7.548 7.548 7.491 0.057 RESID 224 (D): HA 4.376 4.376 4.345 0.031 RESID 224 (D): CA 57.584 57.584 56.804 0.780 RESID 224 (D): CB 40.297 40.297 40.419 -0.122 RESID 224 (D): H 7.728 7.728 7.537 0.191 RESID 225 (L): HA 3.987 3.987 4.014 -0.027 RESID 225 (L): CA 56.306 56.306 56.407 -0.101 RESID 225 (L): CB 42.213 42.213 42.010 0.203 RESID 225 (L): H 7.474 7.474 7.202 0.272 RESID 226 (L): HA 4.044 4.044 4.166 -0.122 RESID 226 (L): CA 55.298 55.298 56.064 -0.766 RESID 226 (L): CB 43.788 43.788 42.420 1.368 RESID 226 (L): H 7.090 7.090 7.289 -0.199 N HA C CA CB H RESID 4 (V): ----- -0.210 ----- 0.858 ----- 0.339 RESID 5 (E): ----- -0.217 ----- 0.248 1.872 ----- RESID 6 (K): ----- -0.209 ----- 0.292 -1.180 0.486 RESID 7 (T): ----- -0.446 ----- 2.219 -1.496 0.194 RESID 8 (V): ----- 1.211 ----- -1.593 2.956 -0.355 RESID 9 (I): ----- 0.154 ----- 0.379 1.833 0.929 RESID 10 (K): ----- 0.562 ----- -0.164 0.758 0.358 RESID 11 (N): ----- -0.024 ----- -1.096 -2.817 0.180 RESID 12 (E): ----- 0.039 ----- 1.075 -0.021 0.111 RESID 13 (T): ----- 0.103 ----- -1.472 0.327 -0.434 RESID 14 (G): ----- ----- ----- 1.022 ----- -0.423 RESID 15 (T): ----- 0.057 ----- -1.900 1.066 -0.006 RESID 16 (I): ----- 0.139 ----- 1.691 -0.023 0.058 RESID 17 (S): ----- 0.262 ----- -1.271 0.652 0.879 RESID 18 (I): ----- 0.695 ----- -0.025 -1.702 0.581 RESID 19 (S): ----- 1.290 ----- -1.042 0.440 0.744 RESID 20 (Q): ----- 0.797 ----- 2.514 0.896 0.306 RESID 21 (L): ----- 0.225 ----- 1.717 -0.245 0.239 RESID 22 (N): ----- -0.339 ----- 0.386 -1.456 0.150 RESID 23 (K): ----- -0.108 ----- 1.143 -0.409 ----- RESID 24 (N): ----- 0.354 ----- 2.223 2.514 0.240 RESID 25 (V): ----- 0.308 ----- 0.624 0.444 0.738 RESID 26 (W): ----- 0.017 ----- -0.305 -2.716 0.297 RESID 27 (V): ----- 0.267 ----- 0.632 0.804 1.197 RESID 28 (H): ----- 0.275 ----- 0.109 1.160 -0.111 RESID 29 (T): ----- 1.146 ----- -0.176 2.018 0.699 RESID 30 (E): ----- 0.468 ----- 1.039 ----- 0.571 RESID 31 (L): ----- -0.161 ----- -0.822 -3.704 0.691 RESID 32 (G): ----- ----- ----- -1.474 ----- 0.355 RESID 33 (S): ----- 0.278 ----- -2.697 0.249 -0.933 RESID 34 (F): ----- 0.334 ----- -0.861 1.079 0.147 RESID 35 (N): ----- 0.069 ----- 0.276 0.277 ----- RESID 36 (G): ----- ----- ----- 0.160 ----- 0.007 RESID 37 (E): ----- 0.157 ----- -0.364 -0.479 0.289 RESID 38 (A): ----- 0.444 ----- 0.230 -0.702 -0.081 RESID 39 (V): ----- 0.215 ----- -0.597 0.091 0.434 RESID 40 (P): ----- 0.513 ----- -0.327 -0.406 ----- RESID 41 (S): ----- 0.059 ----- 1.633 0.888 0.395 RESID 42 (N): ----- 1.770 ----- -2.643 3.724 0.078 RESID 43 (G): ----- ----- ----- -0.655 ----- 0.832 RESID 44 (L): ----- 0.781 ----- -2.434 2.238 1.300 RESID 45 (V): ----- -0.584 ----- 2.191 -0.520 1.011 RESID 46 (L): ----- 0.166 ----- -0.360 -1.163 0.927 RESID 47 (N): ----- 0.141 ----- 1.067 0.199 0.679 RESID 48 (T): ----- 0.750 ----- -0.858 1.049 -0.102 RESID 49 (S): ----- -0.295 ----- 2.045 0.498 ----- RESID 50 (K): ----- 0.219 ----- -0.701 -0.703 0.834 RESID 51 (G): ----- ----- ----- 0.076 ----- -0.243 RESID 52 (L): ----- 0.766 ----- -1.971 1.394 1.062 RESID 53 (V): ----- 0.361 ----- -1.075 -1.048 0.907 RESID 54 (L): ----- 0.522 ----- -0.465 -0.189 -0.239 RESID 55 (V): ----- 0.509 ----- 0.431 -0.443 0.640 RESID 56 (D): ----- -0.006 ----- 5.360 -0.068 1.735 RESID 57 (S): ----- -0.052 ----- -3.771 1.840 0.261 RESID 58 (S): ----- -0.353 ----- 0.266 -0.418 -0.596 RESID 59 (W): ----- -0.498 ----- -1.620 0.827 -1.151 RESID 60 (D): ----- -0.599 ----- -1.206 -1.033 -0.540 RESID 61 (D): ----- 0.324 ----- 1.212 1.699 0.209 RESID 62 (K): ----- -0.050 ----- 1.656 -0.212 -0.111 RESID 63 (L): ----- -0.078 ----- 0.380 1.266 1.813 RESID 64 (T): ----- 0.281 ----- 1.763 -0.005 -0.852 RESID 65 (K): ----- -0.254 ----- 1.146 0.089 0.902 RESID 66 (E): ----- -0.160 ----- 1.878 -0.353 -0.138 RESID 67 (L): ----- -0.097 ----- 1.266 -0.602 0.979 RESID 68 (I): ----- -0.194 ----- 0.058 0.143 0.006 RESID 69 (E): ----- 0.005 ----- ----- ----- 0.484 RESID 70 (M): ----- -0.159 ----- 1.611 0.748 1.113 RESID 71 (V): ----- 0.281 ----- -0.528 -0.535 1.210 RESID 72 (E): ----- -0.056 ----- 3.911 0.545 0.942 RESID 73 (K): ----- -0.284 ----- 1.469 -2.011 -0.172 RESID 74 (K): ----- -0.381 ----- 1.056 -0.899 ----- RESID 75 (F): ----- -0.031 ----- 1.871 0.767 0.859 RESID 76 (Q): ----- 0.044 ----- -0.213 -0.181 -0.465 RESID 77 (K): ----- 0.079 ----- 0.288 0.866 -0.632 RESID 78 (R): ----- -0.180 ----- 0.022 -0.177 -0.186 RESID 79 (V): ----- 0.348 ----- -0.411 -0.421 0.981 RESID 80 (T): ----- 0.098 ----- 1.851 -0.821 0.812 RESID 81 (D): ----- 0.744 ----- -0.912 2.724 -0.322 RESID 82 (V): ----- 0.820 ----- -1.697 2.158 0.440 RESID 83 (I): ----- 0.362 ----- -0.960 2.476 0.017 RESID 84 (I): ----- 0.638 ----- -0.035 -0.403 0.018 RESID 85 (T): ----- 0.166 ----- 0.445 0.123 2.404 RESID 86 (H): ----- -0.514 ----- 4.995 -4.015 0.087 RESID 87 (A): ----- 0.100 ----- 0.011 -1.104 0.569 RESID 88 (H): ----- 0.686 ----- -2.328 1.485 -1.348 RESID 89 (A): ----- -0.541 ----- 0.393 0.724 0.053 RESID 90 (D): ----- -1.570 ----- 2.610 -3.309 -0.193 RESID 91 (R): ----- -0.524 ----- -1.660 ----- -1.135 RESID 92 (I): ----- -0.620 ----- 0.730 5.679 -0.609 RESID 93 (G): ----- ----- ----- -0.463 ----- 0.577 RESID 94 (G): ----- ----- ----- 0.881 ----- -0.581 RESID 95 (I): ----- 0.254 ----- -0.534 -0.177 -0.052 RESID 96 (K): ----- -0.144 ----- 2.512 -0.141 0.788 RESID 97 (T): ----- -0.285 ----- 1.890 -0.796 0.220 RESID 98 (L): ----- -0.210 ----- 0.503 -2.042 -0.558 RESID 99 (K): ----- -0.260 ----- 3.452 0.030 1.005 RESID 100 (E): ----- -0.325 ----- 1.834 -1.984 0.619 RESID 101 (R): ----- -0.131 ----- 0.404 0.936 -0.064 RESID 102 (G): ----- ----- ----- 1.398 ----- -0.492 RESID 103 (I): ----- -0.586 ----- 1.119 -0.634 0.464 RESID 104 (K): ----- -0.474 ----- 3.136 -0.876 -0.845 RESID 105 (A): ----- 0.272 ----- -0.984 -0.857 -0.055 RESID 106 (H): ----- 0.675 ----- -1.447 -0.750 1.354 RESID 107 (S): ----- 0.295 ----- 0.808 1.709 0.169 RESID 108 (T): ----- 0.369 ----- 0.582 0.199 1.957 RESID 109 (A): ----- 0.183 ----- 0.718 -0.661 0.350 RESID 110 (L): ----- 0.218 ----- 0.523 -0.859 0.330 RESID 111 (T): ----- -0.032 ----- 0.035 -0.925 0.678 RESID 112 (A): ----- -0.479 ----- 1.481 -1.031 -0.112 RESID 113 (E): ----- -0.021 ----- 0.756 0.315 0.368 RESID 114 (L): ----- -0.355 ----- 2.076 -1.492 1.074 RESID 115 (A): ----- -0.103 ----- 0.773 0.118 1.262 RESID 116 (K): ----- 0.305 ----- 0.535 0.299 -0.111 RESID 117 (K): ----- ----- ----- ----- 0.486 0.108 RESID 118 (N): ----- 0.172 ----- -0.618 -0.926 -0.087 RESID 119 (G): ----- ----- ----- 1.162 ----- -0.102 RESID 120 (Y): ----- 0.508 ----- -1.352 1.669 0.970 RESID 121 (E): ----- -0.223 ----- 0.527 0.252 -0.815 RESID 122 (E): ----- 0.271 ----- -1.236 2.243 0.107 RESID 123 (P): ----- 0.311 ----- -0.623 -1.553 ----- RESID 124 (L): ----- -0.028 ----- 1.608 2.260 0.608 RESID 125 (G): ----- ----- ----- 1.527 ----- -0.446 RESID 126 (D): ----- -0.263 ----- 0.477 -1.633 1.547 RESID 127 (L): ----- -0.203 ----- 1.414 -4.800 0.898 RESID 128 (Q): ----- -0.086 ----- -0.929 -0.564 -0.181 RESID 129 (T): ----- 0.362 ----- 3.056 -1.431 0.232 RESID 130 (V): ----- 0.763 ----- 1.327 -0.580 0.154 RESID 131 (T): ----- 0.205 ----- 0.667 -0.186 0.187 RESID 132 (N): ----- 0.489 ----- -0.088 2.537 0.269 RESID 133 (L): ----- 0.295 ----- -1.015 3.096 1.325 RESID 134 (K): ----- 0.241 ----- -0.110 0.644 0.308 RESID 135 (F): ----- 0.139 ----- -1.522 1.725 0.558 RESID 136 (G): ----- ----- ----- 1.019 ----- 0.086 RESID 137 (N): ----- -0.196 ----- 1.024 -0.182 ----- RESID 138 (M): ----- 0.371 ----- 0.377 -2.849 0.663 RESID 139 (K): ----- 0.111 ----- 0.806 1.454 -0.394 RESID 140 (V): ----- -0.189 ----- 1.344 0.621 -0.081 RESID 141 (E): ----- 0.639 ----- -1.126 0.463 0.232 RESID 142 (T): ----- 0.693 ----- -1.859 -1.228 1.174 RESID 143 (F): ----- 1.138 ----- -3.482 -0.056 ----- RESID 144 (Y): ----- 0.370 ----- 0.090 -0.631 1.223 RESID 145 (P): ----- -0.480 ----- -0.762 -0.036 ----- RESID 146 (G): ----- ----- ----- -0.814 ----- ----- RESID 147 (K): ----- -0.152 ----- 0.079 1.869 -0.188 RESID 148 (G): ----- ----- ----- 2.055 ----- 0.246 RESID 149 (H): ----- -0.756 ----- 1.229 -2.652 -1.152 RESID 150 (T): ----- 0.042 ----- 0.315 1.071 0.405 RESID 151 (E): ----- -0.420 ----- -1.080 0.845 0.694 RESID 152 (D): ----- -0.206 ----- 2.212 2.547 1.483 RESID 153 (N): ----- -0.254 ----- 1.359 -1.361 -1.194 RESID 154 (I): ----- 0.761 ----- 0.385 0.095 0.463 RESID 155 (V): ----- 0.469 ----- -1.093 -0.861 0.389 RESID 156 (V): ----- 0.805 ----- -0.892 1.236 0.249 RESID 157 (W): ----- 0.593 ----- -0.950 0.177 0.998 RESID 158 (L): ----- 0.398 ----- -0.877 -1.745 1.192 RESID 159 (P): ----- -0.563 ----- 0.415 2.361 ----- RESID 160 (Q): ----- -0.101 ----- 0.956 -2.150 0.680 RESID 161 (Y): ----- 0.167 ----- -1.266 2.888 ----- RESID 162 (N): ----- -0.408 ----- 0.668 -0.523 -0.280 RESID 163 (I): ----- 0.157 ----- -0.297 2.987 -1.039 RESID 164 (L): ----- 0.245 ----- -1.004 0.400 0.541 RESID 165 (V): ----- -0.210 ----- 1.988 -0.165 1.859 RESID 166 (G): ----- ----- ----- -0.956 ----- 0.062 RESID 167 (G): ----- ----- ----- 0.309 ----- 0.024 RESID 168 (C): ----- 0.086 ----- 2.568 3.563 -0.369 RESID 169 (L): ----- -0.595 ----- -1.200 1.149 -1.205 RESID 170 (V): ----- 0.263 ----- -0.396 2.665 -0.026 RESID 171 (K): ----- 0.453 ----- -3.994 -1.082 0.824 RESID 172 (S): ----- 0.134 ----- -0.724 -0.744 -0.170 RESID 173 (T): ----- -0.356 ----- 0.863 -0.660 -0.224 RESID 174 (S): ----- 0.149 ----- 0.063 0.131 0.136 RESID 175 (A): ----- 0.349 ----- -0.139 -0.147 0.424 RESID 176 (K): ----- 0.160 ----- -2.508 -0.984 0.256 RESID 177 (D): ----- -0.029 ----- -0.236 -0.810 0.187 RESID 178 (L): ----- -0.254 ----- 0.004 -0.433 -0.204 RESID 179 (G): ----- ----- ----- 0.881 ----- 1.267 RESID 180 (N): ----- -0.015 ----- 0.472 -0.950 0.237 RESID 181 (V): ----- 0.165 ----- -0.803 -0.397 0.366 RESID 182 (A): ----- 0.095 ----- 1.268 -0.443 0.300 RESID 183 (D): ----- 0.211 ----- -0.365 1.459 -0.192 RESID 184 (A): ----- -0.089 ----- 0.108 0.266 -0.109 RESID 185 (Y): ----- -0.169 ----- -0.722 0.631 0.021 RESID 186 (V): ----- 0.107 ----- 1.140 -0.196 0.105 RESID 187 (N): ----- 0.176 ----- 0.112 -0.464 0.209 RESID 188 (E): ----- 0.094 ----- 0.228 1.160 0.320 RESID 189 (W): ----- 0.207 ----- -1.242 1.670 -0.796 RESID 190 (S): ----- -0.054 ----- 0.081 -0.996 0.041 RESID 191 (T): ----- -0.152 ----- 0.338 -0.217 0.023 RESID 192 (S): ----- 0.154 ----- 0.497 -0.577 0.457 RESID 193 (I): ----- -0.092 ----- 0.128 -1.105 -0.343 RESID 194 (E): ----- 0.030 ----- 1.280 -0.148 0.774 RESID 195 (N): ----- -0.157 ----- -0.039 -2.355 0.844 RESID 196 (V): ----- -0.029 ----- 1.031 -0.372 -0.136 RESID 197 (L): ----- -0.165 ----- -0.442 1.025 0.052 RESID 198 (K): ----- -0.059 ----- -0.077 1.208 0.453 RESID 199 (R): ----- 0.053 ----- 1.485 1.070 -0.288 RESID 200 (Y): ----- 0.038 ----- -2.262 -2.488 0.067 RESID 201 (R): ----- -0.319 ----- 1.105 -0.071 -0.645 RESID 202 (N): ----- 0.101 ----- -0.499 -0.772 0.114 RESID 203 (I): ----- -0.152 ----- -0.641 2.926 0.170 RESID 204 (N): ----- 0.363 ----- 0.629 -1.490 0.527 RESID 205 (A): ----- 0.347 ----- -0.400 0.142 -0.103 RESID 206 (V): ----- 0.113 ----- 0.494 -0.245 0.402 RESID 207 (V): ----- 0.130 ----- -0.902 0.603 0.816 RESID 208 (P): ----- -0.367 ----- -0.659 -0.034 ----- RESID 209 (G): ----- ----- ----- 1.956 ----- -1.045 RESID 210 (H): ----- -0.402 ----- 0.512 0.727 -0.311 RESID 211 (G): ----- ----- ----- -1.810 ----- 1.092 RESID 212 (E): ----- -0.252 ----- 2.076 -2.189 0.145 RESID 213 (V): ----- -0.220 ----- 1.552 0.294 -0.087 RESID 214 (G): ----- ----- ----- 0.260 ----- -0.719 RESID 215 (D): ----- 0.168 ----- -0.573 -0.680 0.908 RESID 216 (K): ----- -0.109 ----- 1.352 0.146 -0.049 RESID 217 (G): ----- ----- ----- 0.333 ----- 1.170 RESID 218 (L): ----- 0.384 ----- 2.030 -0.231 0.732 RESID 219 (L): ----- 0.020 ----- 1.390 -1.206 0.538 RESID 220 (L): ----- 0.195 ----- 0.079 -1.222 -0.151 RESID 221 (H): ----- 0.274 ----- -0.675 0.230 0.193 RESID 222 (T): ----- 0.694 ----- 1.759 0.394 -0.435 RESID 223 (L): ----- 0.176 ----- 0.194 0.238 0.057 RESID 224 (D): ----- 0.031 ----- 0.780 -0.122 0.191 RESID 225 (L): ----- -0.027 ----- -0.101 0.203 0.272 RESID 226 (L): ----- -0.122 ----- -0.766 1.368 -0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 243 Average Difference: -0.085 +/- 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: 1.395 ppm Count: 222 Average Difference: -0.237 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 199 Average Difference: -0.066 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 210 Average Difference: -0.257 +/- 0.636 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.605 -0.200 RESID 3 (K): CA 56.151 56.151 56.006 0.145 RESID 3 (K): H 8.477 8.477 8.499 -0.022 RESID 4 (V): HA 4.189 4.189 4.216 -0.027 RESID 4 (V): CA 62.161 62.161 62.629 -0.468 RESID 4 (V): H 8.249 8.249 8.423 -0.174 RESID 5 (E): HA 4.400 4.400 4.696 -0.296 RESID 5 (E): CA 56.208 56.208 56.245 -0.037 RESID 5 (E): CB 30.651 30.651 31.267 -0.616 RESID 6 (K): HA 4.461 4.461 4.709 -0.248 RESID 6 (K): CA 56.066 56.066 55.922 0.144 RESID 6 (K): CB 33.256 33.256 35.101 -1.845 RESID 6 (K): H 8.391 8.391 8.031 0.360 RESID 7 (T): HA 4.325 4.325 4.827 -0.502 RESID 7 (T): CA 63.394 63.394 61.097 2.297 RESID 7 (T): CB 69.625 69.625 70.520 -0.895 RESID 7 (T): H 8.378 8.378 8.110 0.268 RESID 8 (V): HA 5.177 5.177 4.001 1.176 RESID 8 (V): CA 61.341 61.341 62.640 -1.299 RESID 8 (V): CB 34.907 34.907 31.529 3.378 RESID 8 (V): H 8.160 8.160 8.637 -0.477 RESID 9 (I): HA 4.512 4.512 4.320 0.192 RESID 9 (I): CA 60.353 60.353 59.856 0.497 RESID 9 (I): CB 40.270 40.270 38.589 1.681 RESID 9 (I): H 9.317 9.317 8.347 0.970 RESID 10 (K): HA 5.603 5.603 4.970 0.633 RESID 10 (K): CA 54.527 54.527 54.742 -0.214 RESID 10 (K): CB 37.068 37.068 36.260 0.808 RESID 10 (K): H 8.585 8.585 8.175 0.410 RESID 11 (N): HA 4.827 4.827 4.654 0.173 RESID 11 (N): CA 51.781 51.781 53.794 -2.013 RESID 11 (N): CB 37.655 37.655 40.234 -2.579 RESID 11 (N): H 8.480 8.480 8.745 -0.265 RESID 12 (E): HA 4.097 4.097 4.113 -0.016 RESID 12 (E): CA 60.285 60.285 59.085 1.200 RESID 12 (E): CB 29.696 29.696 29.483 0.213 RESID 12 (E): H 8.954 8.954 8.823 0.131 RESID 13 (T): HA 4.349 4.349 4.330 0.019 RESID 13 (T): CA 61.505 61.505 62.566 -1.061 RESID 13 (T): CB 69.555 69.555 69.678 -0.123 RESID 13 (T): H 7.458 7.458 7.927 -0.469 RESID 14 (G): CA 46.221 46.221 45.048 1.173 RESID 14 (G): H 7.697 7.697 7.979 -0.282 RESID 15 (T): HA 4.224 4.224 4.072 0.152 RESID 15 (T): CA 63.060 63.060 65.721 -2.661 RESID 15 (T): CB 70.027 70.027 69.337 0.690 RESID 15 (T): H 8.184 8.184 7.728 0.456 RESID 16 (I): HA 5.043 5.043 5.113 -0.070 RESID 16 (I): CA 61.327 61.327 59.467 1.860 RESID 16 (I): CB 41.857 41.857 41.886 -0.029 RESID 16 (I): H 7.896 7.896 7.816 0.080 RESID 17 (S): HA 5.620 5.620 5.316 0.304 RESID 17 (S): CA 56.386 56.386 57.736 -1.350 RESID 17 (S): CB 66.695 66.695 65.879 0.816 RESID 17 (S): H 9.189 9.189 8.438 0.751 RESID 18 (I): HA 5.915 5.915 5.278 0.637 RESID 18 (I): CA 59.398 59.398 59.256 0.142 RESID 18 (I): CB 40.734 40.734 42.307 -1.573 RESID 18 (I): H 9.456 9.456 8.971 0.485 RESID 19 (S): HA 5.696 5.696 4.391 1.305 RESID 19 (S): CA 56.332 56.332 57.662 -1.330 RESID 19 (S): CB 65.676 65.676 65.277 0.399 RESID 19 (S): H 9.407 9.407 8.654 0.753 RESID 20 (Q): HA 2.930 2.930 2.110 0.820 RESID 20 (Q): CA 58.384 58.384 55.863 2.521 RESID 20 (Q): CB 29.037 29.037 28.178 0.859 RESID 20 (Q): H 8.378 8.378 8.027 0.351 RESID 21 (L): HA 4.521 4.521 4.344 0.177 RESID 21 (L): CA 56.288 56.288 55.216 1.072 RESID 21 (L): CB 42.822 42.822 43.161 -0.340 RESID 21 (L): H 8.653 8.653 8.524 0.129 RESID 22 (N): HA 4.484 4.484 4.786 -0.302 RESID 22 (N): CA 52.416 52.416 52.675 -0.259 RESID 22 (N): CB 39.386 39.386 39.353 0.033 RESID 22 (N): H 8.300 8.300 8.065 0.235 RESID 23 (K): HA 3.998 3.998 4.006 -0.008 RESID 23 (K): CA 60.115 60.115 60.289 -0.174 RESID 23 (K): CB 32.364 32.364 31.176 1.188 RESID 24 (N): HA 5.214 5.214 4.756 0.458 RESID 24 (N): CA 54.183 54.183 54.137 0.046 RESID 24 (N): CB 40.607 40.607 39.185 1.422 RESID 24 (N): H 8.401 8.401 8.181 0.220 RESID 25 (V): HA 4.889 4.889 4.365 0.524 RESID 25 (V): CA 62.557 62.557 62.736 -0.179 RESID 25 (V): CB 33.866 33.866 31.747 2.119 RESID 25 (V): H 7.683 7.683 7.032 0.651 RESID 26 (W): HA 5.391 5.391 5.298 0.093 RESID 26 (W): CA 55.442 55.442 55.747 -0.305 RESID 26 (W): CB 31.048 31.048 33.640 -2.592 RESID 26 (W): H 9.543 9.543 9.208 0.335 RESID 27 (V): HA 4.849 4.849 4.592 0.257 RESID 27 (V): CA 61.778 61.778 61.014 0.764 RESID 27 (V): CB 34.214 34.214 33.589 0.625 RESID 27 (V): H 9.990 9.990 8.794 1.196 RESID 28 (H): HA 5.792 5.792 5.607 0.185 RESID 28 (H): CA 53.735 53.735 53.556 0.179 RESID 28 (H): CB 32.822 32.822 31.934 0.888 RESID 28 (H): H 8.539 8.539 8.669 -0.130 RESID 29 (T): HA 6.150 6.150 4.942 1.208 RESID 29 (T): CA 61.191 61.191 61.060 0.131 RESID 29 (T): CB 72.886 72.886 70.694 2.192 RESID 29 (T): H 9.426 9.426 8.809 0.617 RESID 30 (E): HA 6.002 6.002 5.545 0.457 RESID 30 (E): CA 54.716 54.716 53.766 0.950 RESID 30 (E): H 8.932 8.932 8.325 0.607 RESID 31 (L): HA 4.670 4.670 5.019 -0.349 RESID 31 (L): CA 53.856 53.856 53.721 0.135 RESID 31 (L): CB 42.507 42.507 45.853 -3.346 RESID 31 (L): H 8.724 8.724 7.985 0.739 RESID 32 (G): CA 42.653 42.653 44.507 -1.854 RESID 32 (G): H 8.197 8.197 7.765 0.432 RESID 33 (S): HA 4.927 4.927 4.621 0.306 RESID 33 (S): CA 56.653 56.653 58.435 -1.782 RESID 33 (S): CB 63.986 63.986 63.684 0.302 RESID 33 (S): H 7.519 7.519 8.434 -0.915 RESID 34 (F): HA 4.730 4.730 4.730 0.000 RESID 34 (F): CA 57.640 57.640 57.319 0.321 RESID 34 (F): CB 41.378 41.378 39.600 1.778 RESID 34 (F): H 8.754 8.754 8.007 0.747 RESID 35 (N): HA 4.270 4.270 4.574 -0.304 RESID 35 (N): CA 53.816 53.816 52.947 0.869 RESID 35 (N): CB 37.514 37.514 39.217 -1.703 RESID 36 (G): CA 45.483 45.483 44.724 0.759 RESID 36 (G): H 8.494 8.494 7.681 0.813 RESID 37 (E): HA 4.624 4.624 4.444 0.180 RESID 37 (E): CA 54.568 54.568 55.574 -1.006 RESID 37 (E): CB 32.392 32.392 32.580 -0.188 RESID 37 (E): H 7.754 7.754 7.649 0.105 RESID 38 (A): HA 4.914 4.914 4.500 0.414 RESID 38 (A): CA 51.302 51.302 52.614 -1.312 RESID 38 (A): CB 19.199 19.199 19.334 -0.135 RESID 38 (A): H 8.453 8.453 8.563 -0.110 RESID 39 (V): HA 4.789 4.789 4.755 0.034 RESID 39 (V): CA 58.905 58.905 58.195 0.710 RESID 39 (V): CB 34.860 34.860 35.644 -0.784 RESID 39 (V): H 8.447 8.447 8.420 0.027 RESID 40 (P): HA 5.799 5.799 5.339 0.460 RESID 40 (P): CA 62.313 62.313 62.844 -0.531 RESID 40 (P): CB 32.383 32.383 32.714 -0.331 RESID 41 (S): HA 4.786 4.786 4.739 0.047 RESID 41 (S): CA 57.995 57.995 56.213 1.782 RESID 41 (S): CB 65.219 65.219 64.093 1.126 RESID 41 (S): H 9.150 9.150 8.805 0.345 RESID 42 (N): HA 6.324 6.324 4.478 1.846 RESID 42 (N): CA 51.229 51.229 54.038 -2.809 RESID 42 (N): CB 42.875 42.875 39.229 3.646 RESID 42 (N): H 8.497 8.497 8.295 0.202 RESID 43 (G): CA 44.119 44.119 44.650 -0.531 RESID 43 (G): H 8.680 8.680 7.910 0.770 RESID 44 (L): HA 5.738 5.738 4.977 0.761 RESID 44 (L): CA 53.088 53.088 55.652 -2.564 RESID 44 (L): CB 49.706 49.706 47.285 2.421 RESID 44 (L): H 9.087 9.087 7.848 1.239 RESID 45 (V): HA 4.574 4.574 5.177 -0.603 RESID 45 (V): CA 62.195 62.195 60.406 1.790 RESID 45 (V): CB 34.244 34.244 35.658 -1.414 RESID 45 (V): H 10.055 10.055 8.998 1.057 RESID 46 (L): HA 5.150 5.150 5.042 0.108 RESID 46 (L): CA 52.895 52.895 53.089 -0.194 RESID 46 (L): CB 42.210 42.210 43.294 -1.084 RESID 46 (L): H 9.551 9.551 8.705 0.846 RESID 47 (N): HA 4.692 4.692 4.510 0.182 RESID 47 (N): CA 52.184 52.184 51.622 0.562 RESID 47 (N): CB 37.987 37.987 36.902 1.085 RESID 47 (N): H 8.851 8.851 8.315 0.536 RESID 48 (T): HA 5.213 5.213 4.134 1.079 RESID 48 (T): CA 60.090 60.090 62.967 -2.877 RESID 48 (T): CB 71.958 71.958 69.509 2.449 RESID 48 (T): H 7.355 7.355 7.312 0.043 RESID 49 (S): HA 4.309 4.309 4.544 -0.235 RESID 49 (S): CA 60.304 60.304 58.222 2.082 RESID 49 (S): CB 62.910 62.910 62.517 0.393 RESID 50 (K): HA 4.717 4.717 4.450 0.267 RESID 50 (K): CA 54.915 54.915 55.726 -0.811 RESID 50 (K): CB 33.337 33.337 33.687 -0.350 RESID 50 (K): H 8.146 8.146 7.250 0.896 RESID 51 (G): CA 44.595 44.595 44.419 0.176 RESID 51 (G): H 7.324 7.324 7.480 -0.156 RESID 52 (L): HA 5.201 5.201 4.437 0.764 RESID 52 (L): CA 53.686 53.686 55.950 -2.264 RESID 52 (L): CB 44.123 44.123 42.661 1.462 RESID 52 (L): H 9.021 9.021 7.948 1.073 RESID 53 (V): HA 4.881 4.881 4.609 0.272 RESID 53 (V): CA 59.764 59.764 60.757 -0.993 RESID 53 (V): CB 34.605 34.605 35.536 -0.931 RESID 53 (V): H 8.604 8.604 7.716 0.888 RESID 54 (L): HA 5.663 5.663 5.135 0.528 RESID 54 (L): CA 52.640 52.640 53.192 -0.552 RESID 54 (L): CB 43.750 43.750 44.229 -0.479 RESID 54 (L): H 8.580 8.580 8.992 -0.412 RESID 55 (V): HA 4.390 4.390 3.900 0.490 RESID 55 (V): CA 64.123 64.123 64.471 -0.347 RESID 55 (V): CB 31.141 31.141 31.845 -0.703 RESID 55 (V): H 9.383 9.383 8.789 0.594 RESID 56 (D): HA 4.671 4.671 4.787 -0.116 RESID 56 (D): CA 58.477 58.477 52.856 5.621 RESID 56 (D): CB 41.676 41.676 42.396 -0.720 RESID 56 (D): H 9.295 9.295 7.696 1.599 RESID 57 (S): HA 4.403 4.403 4.643 -0.240 RESID 57 (S): CA 55.002 55.002 58.783 -3.781 RESID 57 (S): CB 65.986 65.986 63.778 2.208 RESID 57 (S): H 8.292 8.292 8.146 0.146 RESID 58 (S): HA 4.451 4.451 4.851 -0.400 RESID 58 (S): CA 57.535 57.535 57.001 0.534 RESID 58 (S): CB 64.055 64.055 64.390 -0.335 RESID 58 (S): H 7.694 7.694 8.356 -0.662 RESID 59 (W): HA 4.256 4.256 4.823 -0.567 RESID 59 (W): CA 58.455 58.455 59.951 -1.496 RESID 59 (W): CB 31.091 31.091 30.392 0.699 RESID 59 (W): H 7.501 7.501 8.721 -1.220 RESID 60 (D): HA 4.609 4.609 5.231 -0.622 RESID 60 (D): CA 52.535 52.535 53.405 -0.870 RESID 60 (D): CB 42.808 42.808 45.170 -2.362 RESID 60 (D): H 7.353 7.353 7.603 -0.250 RESID 61 (D): HA 4.589 4.589 4.297 0.292 RESID 61 (D): CA 59.208 59.208 57.809 1.399 RESID 61 (D): CB 42.248 42.248 40.700 1.548 RESID 61 (D): H 8.815 8.815 8.622 0.193 RESID 62 (K): HA 4.097 4.097 4.143 -0.046 RESID 62 (K): CA 60.055 60.055 58.314 1.741 RESID 62 (K): CB 32.142 32.142 32.405 -0.263 RESID 62 (K): H 8.207 8.207 8.265 -0.058 RESID 63 (L): HA 4.212 4.212 4.266 -0.054 RESID 63 (L): CA 57.786 57.786 57.347 0.439 RESID 63 (L): CB 43.917 43.917 42.583 1.334 RESID 63 (L): H 9.540 9.540 7.770 1.770 RESID 64 (T): HA 4.240 4.240 4.036 0.204 RESID 64 (T): CA 67.679 67.679 65.819 1.860 RESID 64 (T): CB 68.510 68.510 68.562 -0.052 RESID 64 (T): H 7.694 7.694 8.464 -0.770 RESID 65 (K): HA 3.685 3.685 3.966 -0.281 RESID 65 (K): CA 61.029 61.029 60.072 0.958 RESID 65 (K): CB 32.490 32.490 32.341 0.149 RESID 65 (K): H 8.611 8.611 7.640 0.971 RESID 66 (E): HA 4.056 4.056 4.139 -0.083 RESID 66 (E): CA 59.828 59.828 58.129 1.699 RESID 66 (E): CB 29.380 29.380 29.509 -0.129 RESID 66 (E): H 7.582 7.582 7.749 -0.167 RESID 67 (L): HA 4.041 4.041 4.142 -0.101 RESID 67 (L): CA 58.644 58.644 57.294 1.350 RESID 67 (L): CB 41.629 41.629 42.211 -0.582 RESID 67 (L): H 8.488 8.488 7.142 1.346 RESID 68 (I): HA 3.440 3.440 3.704 -0.264 RESID 68 (I): CA 65.421 65.421 65.068 0.353 RESID 68 (I): CB 37.573 37.573 37.568 0.005 RESID 68 (I): H 8.301 8.301 8.263 0.038 RESID 69 (E): HA 4.051 4.051 4.137 -0.086 RESID 69 (E): H 8.322 8.322 7.799 0.523 RESID 70 (M): HA 4.058 4.058 4.293 -0.235 RESID 70 (M): CA 59.758 59.758 57.861 1.897 RESID 70 (M): CB 33.781 33.781 33.608 0.173 RESID 70 (M): H 8.430 8.430 7.341 1.089 RESID 71 (V): HA 4.015 4.015 3.786 0.229 RESID 71 (V): CA 65.416 65.416 65.567 -0.150 RESID 71 (V): CB 30.979 30.979 31.576 -0.597 RESID 71 (V): H 8.478 8.478 7.260 1.218 RESID 72 (E): HA 4.522 4.522 4.494 0.028 RESID 72 (E): CA 60.104 60.104 56.626 3.478 RESID 72 (E): CB 28.779 28.779 27.932 0.847 RESID 72 (E): H 8.827 8.827 7.804 1.023 RESID 73 (K): HA 4.115 4.115 4.396 -0.281 RESID 73 (K): CA 58.927 58.927 57.426 1.501 RESID 73 (K): CB 32.395 32.395 34.040 -1.645 RESID 73 (K): H 7.682 7.682 7.874 -0.192 RESID 74 (K): HA 3.933 3.933 4.294 -0.361 RESID 74 (K): CA 58.415 58.415 57.349 1.066 RESID 74 (K): CB 31.427 31.427 32.496 -1.069 RESID 75 (F): HA 4.454 4.454 4.463 -0.009 RESID 75 (F): CA 58.593 58.593 56.584 2.009 RESID 75 (F): CB 39.159 39.159 38.292 0.867 RESID 75 (F): H 8.154 8.154 7.281 0.873 RESID 76 (Q): HA 3.974 3.974 3.943 0.031 RESID 76 (Q): CA 56.453 56.453 56.635 -0.182 RESID 76 (Q): CB 25.875 25.875 26.100 -0.225 RESID 76 (Q): H 7.800 7.800 8.254 -0.454 RESID 77 (K): HA 4.595 4.595 4.504 0.091 RESID 77 (K): CA 54.703 54.703 54.427 0.276 RESID 77 (K): CB 37.541 37.541 36.607 0.934 RESID 77 (K): H 7.535 7.535 8.154 -0.619 RESID 78 (R): HA 4.537 4.537 4.747 -0.210 RESID 78 (R): CA 54.332 54.332 54.472 -0.140 RESID 78 (R): CB 31.710 31.710 31.886 -0.176 RESID 78 (R): H 8.130 8.130 8.282 -0.152 RESID 79 (V): HA 4.576 4.576 4.084 0.492 RESID 79 (V): CA 62.193 62.193 62.541 -0.348 RESID 79 (V): CB 31.410 31.410 32.268 -0.858 RESID 79 (V): H 10.202 10.202 9.147 1.055 RESID 80 (T): HA 4.620 4.620 4.555 0.065 RESID 80 (T): CA 62.470 62.470 60.819 1.651 RESID 80 (T): CB 69.248 69.248 70.586 -1.338 RESID 80 (T): H 9.041 9.041 8.542 0.499 RESID 81 (D): HA 5.798 5.798 5.195 0.603 RESID 81 (D): CA 53.264 53.264 54.205 -0.941 RESID 81 (D): CB 47.722 47.722 45.269 2.453 RESID 81 (D): H 7.238 7.238 7.549 -0.311 RESID 82 (V): HA 5.561 5.561 4.787 0.774 RESID 82 (V): CA 59.421 59.421 61.153 -1.732 RESID 82 (V): CB 36.410 36.410 33.907 2.503 RESID 82 (V): H 9.434 9.434 9.032 0.402 RESID 83 (I): HA 4.500 4.500 4.171 0.329 RESID 83 (I): CA 61.020 61.020 61.714 -0.694 RESID 83 (I): CB 40.807 40.807 38.271 2.536 RESID 83 (I): H 8.861 8.861 8.957 -0.096 RESID 84 (I): HA 5.056 5.056 4.471 0.585 RESID 84 (I): CA 58.350 58.350 58.620 -0.271 RESID 84 (I): CB 37.697 37.697 38.851 -1.154 RESID 84 (I): H 8.597 8.597 8.688 -0.091 RESID 85 (T): HA 4.411 4.411 4.293 0.118 RESID 85 (T): CA 64.165 64.165 63.361 0.804 RESID 85 (T): CB 70.032 70.032 70.115 -0.083 RESID 85 (T): H 11.087 11.087 8.734 2.353 RESID 86 (H): HA 4.750 4.750 5.135 -0.385 RESID 86 (H): CA 58.114 58.114 53.083 5.031 RESID 86 (H): CB 28.153 28.153 32.130 -3.977 RESID 86 (H): H 7.150 7.150 7.436 -0.286 RESID 87 (A): HA 4.341 4.341 4.231 0.110 RESID 87 (A): CA 51.532 51.532 51.627 -0.094 RESID 87 (A): CB 17.393 17.393 18.338 -0.945 RESID 87 (A): H 8.764 8.764 8.482 0.282 RESID 88 (H): HA 5.402 5.402 4.615 0.787 RESID 88 (H): CA 52.580 52.580 54.926 -2.346 RESID 88 (H): CB 35.447 35.447 34.130 1.317 RESID 88 (H): H 6.264 6.264 7.544 -1.280 RESID 89 (A): HA 3.649 3.649 4.217 -0.568 RESID 89 (A): CA 55.973 55.973 55.430 0.543 RESID 89 (A): CB 19.881 19.881 19.238 0.643 RESID 89 (A): H 8.945 8.945 8.827 0.118 RESID 90 (D): HA 2.403 2.403 3.978 -1.575 RESID 90 (D): CA 56.569 56.569 53.818 2.751 RESID 90 (D): CB 36.149 36.149 39.581 -3.432 RESID 90 (D): H 8.199 8.199 8.485 -0.286 RESID 91 (R): HA 3.885 3.885 4.394 -0.509 RESID 91 (R): CA 54.637 54.637 56.687 -2.050 RESID 91 (R): H 6.732 6.732 7.817 -1.085 RESID 92 (I): HA 3.953 3.953 4.674 -0.721 RESID 92 (I): CA 60.877 60.877 59.711 1.166 RESID 92 (I): CB 42.620 42.620 37.029 5.591 RESID 92 (I): H 7.824 7.824 8.329 -0.505 RESID 93 (G): CA 47.287 47.287 47.691 -0.404 RESID 93 (G): H 8.442 8.442 7.843 0.599 RESID 94 (G): CA 44.545 44.545 43.632 0.913 RESID 94 (G): H 7.261 7.261 7.836 -0.575 RESID 95 (I): HA 3.935 3.935 3.691 0.244 RESID 95 (I): CA 63.878 63.878 64.349 -0.471 RESID 95 (I): CB 38.268 38.268 38.453 -0.185 RESID 95 (I): H 8.182 8.182 8.221 -0.039 RESID 96 (K): HA 3.952 3.952 4.108 -0.156 RESID 96 (K): CA 61.362 61.362 58.828 2.534 RESID 96 (K): CB 31.499 31.499 31.721 -0.222 RESID 96 (K): H 9.288 9.288 8.483 0.805 RESID 97 (T): HA 3.855 3.855 4.162 -0.307 RESID 97 (T): CA 67.432 67.432 65.733 1.699 RESID 97 (T): CB 68.034 68.034 68.895 -0.861 RESID 97 (T): H 7.923 7.923 7.666 0.257 RESID 98 (L): HA 3.810 3.810 3.910 -0.100 RESID 98 (L): CA 58.135 58.135 57.926 0.209 RESID 98 (L): CB 39.332 39.332 41.269 -1.937 RESID 98 (L): H 7.697 7.697 8.377 -0.680 RESID 99 (K): HA 4.114 4.114 4.365 -0.251 RESID 99 (K): CA 59.620 59.620 56.326 3.294 RESID 99 (K): CB 31.762 31.762 31.577 0.185 RESID 99 (K): H 8.292 8.292 7.310 0.982 RESID 100 (E): HA 4.101 4.101 4.422 -0.321 RESID 100 (E): CA 59.229 59.229 57.379 1.850 RESID 100 (E): CB 29.644 29.644 31.465 -1.821 RESID 100 (E): H 8.499 8.499 7.924 0.575 RESID 101 (R): HA 4.427 4.427 4.543 -0.116 RESID 101 (R): CA 55.717 55.717 56.012 -0.295 RESID 101 (R): CB 31.584 31.584 30.820 0.764 RESID 101 (R): H 7.511 7.511 7.764 -0.253 RESID 102 (G): CA 46.395 46.395 45.078 1.317 RESID 102 (G): H 7.886 7.886 8.218 -0.332 RESID 103 (I): HA 3.601 3.601 4.177 -0.576 RESID 103 (I): CA 61.475 61.475 60.662 0.813 RESID 103 (I): CB 38.442 38.442 38.994 -0.552 RESID 103 (I): H 8.115 8.115 7.740 0.375 RESID 104 (K): HA 3.994 3.994 4.408 -0.414 RESID 104 (K): CA 57.243 57.243 54.338 2.905 RESID 104 (K): CB 33.070 33.070 33.624 -0.554 RESID 104 (K): H 7.444 7.444 8.370 -0.926 RESID 105 (A): HA 4.942 4.942 4.716 0.226 RESID 105 (A): CA 49.317 49.317 50.260 -0.943 RESID 105 (A): CB 17.978 17.978 18.968 -0.990 RESID 105 (A): H 8.639 8.639 8.659 -0.020 RESID 106 (H): HA 5.102 5.102 4.467 0.635 RESID 106 (H): CA 56.152 56.152 57.430 -1.278 RESID 106 (H): CB 29.570 29.570 30.424 -0.854 RESID 106 (H): H 9.346 9.346 8.034 1.312 RESID 107 (S): HA 4.987 4.987 4.668 0.319 RESID 107 (S): CA 58.507 58.507 57.718 0.790 RESID 107 (S): CB 67.160 67.160 65.634 1.526 RESID 107 (S): H 8.509 8.509 8.306 0.203 RESID 108 (T): HA 4.901 4.901 4.420 0.481 RESID 108 (T): CA 61.886 61.886 61.267 0.619 RESID 108 (T): CB 70.413 70.413 69.376 1.038 RESID 108 (T): H 10.128 10.128 8.300 1.828 RESID 109 (A): HA 4.157 4.157 4.058 0.099 RESID 109 (A): CA 55.979 55.979 55.025 0.954 RESID 109 (A): CB 17.745 17.745 18.440 -0.695 RESID 109 (A): H 9.041 9.041 9.004 0.037 RESID 110 (L): HA 4.234 4.234 4.020 0.214 RESID 110 (L): CA 57.791 57.791 57.585 0.206 RESID 110 (L): CB 40.935 40.935 41.753 -0.818 RESID 110 (L): H 8.208 8.208 7.933 0.275 RESID 111 (T): HA 4.068 4.068 4.084 -0.016 RESID 111 (T): CA 66.403 66.403 66.757 -0.354 RESID 111 (T): CB 67.638 67.638 68.624 -0.986 RESID 111 (T): H 8.137 8.137 7.498 0.639 RESID 112 (A): HA 3.849 3.849 4.374 -0.525 RESID 112 (A): CA 55.888 55.888 54.063 1.825 RESID 112 (A): CB 17.294 17.294 18.350 -1.056 RESID 112 (A): H 7.444 7.444 7.572 -0.128 RESID 113 (E): HA 4.088 4.088 4.121 -0.033 RESID 113 (E): CA 59.386 59.386 58.636 0.750 RESID 113 (E): CB 29.692 29.692 29.465 0.227 RESID 113 (E): H 7.997 7.997 7.754 0.243 RESID 114 (L): HA 4.086 4.086 4.384 -0.298 RESID 114 (L): CA 57.653 57.653 55.996 1.657 RESID 114 (L): CB 41.014 41.014 42.271 -1.257 RESID 114 (L): H 8.540 8.540 7.482 1.058 RESID 115 (A): HA 4.095 4.095 4.121 -0.026 RESID 115 (A): CA 56.243 56.243 55.469 0.774 RESID 115 (A): CB 18.388 18.388 18.215 0.173 RESID 115 (A): H 8.820 8.820 7.535 1.285 RESID 116 (K): HA 4.372 4.372 4.069 0.303 RESID 116 (K): CA 59.279 59.279 58.752 0.527 RESID 116 (K): CB 32.241 32.241 31.877 0.364 RESID 116 (K): H 7.623 7.623 7.707 -0.084 RESID 117 (K): CB 32.613 32.613 32.126 0.487 RESID 117 (K): H 8.085 8.085 7.975 0.110 RESID 118 (N): HA 4.912 4.912 4.739 0.173 RESID 118 (N): CA 53.232 53.232 53.979 -0.747 RESID 118 (N): CB 39.311 39.311 40.400 -1.089 RESID 118 (N): H 8.077 8.077 8.195 -0.118 RESID 119 (G): CA 45.904 45.904 44.745 1.159 RESID 119 (G): H 7.781 7.781 7.868 -0.087 RESID 120 (Y): HA 4.833 4.833 4.314 0.519 RESID 120 (Y): CA 57.608 57.608 59.008 -1.400 RESID 120 (Y): CB 40.496 40.496 38.839 1.657 RESID 120 (Y): H 8.299 8.299 7.285 1.014 RESID 121 (E): HA 4.155 4.155 4.381 -0.226 RESID 121 (E): CA 57.018 57.018 56.393 0.625 RESID 121 (E): CB 30.259 30.259 29.917 0.342 RESID 121 (E): H 8.003 8.003 8.811 -0.808 RESID 122 (E): HA 4.397 4.397 4.132 0.265 RESID 122 (E): CA 55.238 55.238 56.447 -1.209 RESID 122 (E): CB 31.703 31.703 29.303 2.400 RESID 122 (E): H 8.268 8.268 8.158 0.110 RESID 123 (P): HA 4.756 4.756 4.500 0.256 RESID 123 (P): CA 61.664 61.664 62.397 -0.733 RESID 123 (P): CB 30.926 30.926 32.456 -1.530 RESID 124 (L): HA 4.005 4.005 4.041 -0.036 RESID 124 (L): CA 57.828 57.828 56.255 1.573 RESID 124 (L): CB 44.024 44.024 41.622 2.402 RESID 124 (L): H 8.829 8.829 8.280 0.549 RESID 125 (G): CA 47.138 47.138 45.764 1.374 RESID 125 (G): H 7.413 7.413 8.243 -0.830 RESID 126 (D): HA 4.473 4.473 4.796 -0.323 RESID 126 (D): CA 54.331 54.331 53.612 0.719 RESID 126 (D): CB 40.297 40.297 41.833 -1.536 RESID 126 (D): H 9.772 9.772 8.016 1.756 RESID 127 (L): HA 4.411 4.411 4.647 -0.236 RESID 127 (L): CA 54.710 54.710 53.266 1.444 RESID 127 (L): CB 41.142 41.142 46.036 -4.894 RESID 127 (L): H 8.521 8.521 7.722 0.799 RESID 128 (Q): HA 4.537 4.537 4.551 -0.014 RESID 128 (Q): CA 54.371 54.371 55.457 -1.086 RESID 128 (Q): CB 29.681 29.681 30.217 -0.536 RESID 128 (Q): H 7.960 7.960 8.151 -0.191 RESID 129 (T): HA 4.434 4.434 4.042 0.392 RESID 129 (T): CA 68.716 68.716 64.902 3.814 RESID 129 (T): CB 67.501 67.501 68.901 -1.400 RESID 129 (T): H 8.444 8.444 8.368 0.076 RESID 130 (V): HA 5.152 5.152 4.253 0.899 RESID 130 (V): CA 62.024 62.024 61.699 0.325 RESID 130 (V): CB 34.541 34.541 33.700 0.841 RESID 130 (V): H 7.549 7.549 7.789 -0.240 RESID 131 (T): HA 4.720 4.720 4.505 0.215 RESID 131 (T): CA 62.271 62.271 61.261 1.010 RESID 131 (T): CB 71.331 71.331 69.392 1.939 RESID 131 (T): H 8.691 8.691 8.777 -0.086 RESID 132 (N): HA 5.409 5.409 4.713 0.696 RESID 132 (N): CA 53.605 53.605 54.120 -0.514 RESID 132 (N): CB 40.850 40.850 38.382 2.468 RESID 132 (N): H 9.008 9.008 8.768 0.240 RESID 133 (L): HA 4.521 4.521 4.295 0.226 RESID 133 (L): CA 53.672 53.672 54.771 -1.099 RESID 133 (L): CB 45.607 45.607 42.681 2.926 RESID 133 (L): H 9.245 9.245 7.846 1.399 RESID 134 (K): HA 4.817 4.817 4.423 0.394 RESID 134 (K): CA 55.520 55.520 55.708 -0.188 RESID 134 (K): CB 34.943 34.943 34.388 0.555 RESID 134 (K): H 8.057 8.057 7.651 0.406 RESID 135 (F): HA 4.830 4.830 4.643 0.187 RESID 135 (F): CA 55.512 55.512 56.183 -0.671 RESID 135 (F): CB 41.064 41.064 40.062 1.002 RESID 135 (F): H 8.730 8.730 7.280 1.450 RESID 136 (G): CA 47.668 47.668 45.746 1.921 RESID 136 (G): H 8.873 8.873 8.786 0.087 RESID 137 (N): HA 4.731 4.731 4.306 0.425 RESID 137 (N): CA 53.394 53.394 54.552 -1.158 RESID 137 (N): CB 38.485 38.485 37.501 0.984 RESID 138 (M): HA 5.130 5.130 4.828 0.302 RESID 138 (M): CA 55.040 55.040 54.815 0.226 RESID 138 (M): CB 34.025 34.025 37.228 -3.203 RESID 138 (M): H 8.306 8.306 7.763 0.543 RESID 139 (K): HA 4.787 4.787 4.655 0.132 RESID 139 (K): CA 55.971 55.971 55.119 0.852 RESID 139 (K): CB 34.958 34.958 34.321 0.637 RESID 139 (K): H 7.939 7.939 8.322 -0.383 RESID 140 (V): HA 4.675 4.675 4.791 -0.116 RESID 140 (V): CA 61.263 61.263 60.232 1.031 RESID 140 (V): CB 36.626 36.626 36.087 0.539 RESID 140 (V): H 8.674 8.674 8.673 0.001 RESID 141 (E): HA 5.821 5.821 4.940 0.881 RESID 141 (E): CA 54.295 54.295 55.273 -0.978 RESID 141 (E): CB 34.236 34.236 33.544 0.692 RESID 141 (E): H 9.576 9.576 9.203 0.373 RESID 142 (T): HA 5.450 5.450 4.618 0.832 RESID 142 (T): CA 60.561 60.561 62.629 -2.068 RESID 142 (T): CB 68.968 68.968 69.876 -0.908 RESID 142 (T): H 9.592 9.592 8.352 1.240 RESID 143 (F): HA 6.000 6.000 4.738 1.262 RESID 143 (F): CA 54.743 54.743 58.486 -3.743 RESID 143 (F): CB 42.998 42.998 42.624 0.374 RESID 144 (Y): HA 5.283 5.283 4.931 0.352 RESID 144 (Y): CA 53.337 53.337 53.551 -0.214 RESID 144 (Y): CB 38.585 38.585 39.269 -0.684 RESID 144 (Y): H 8.788 8.788 7.901 0.887 RESID 145 (P): HA 3.729 3.729 4.169 -0.440 RESID 145 (P): CA 62.473 62.473 63.306 -0.833 RESID 145 (P): CB 32.527 32.527 32.782 -0.255 RESID 146 (G): CA 43.399 43.399 44.259 -0.860 RESID 147 (K): HA 4.061 4.061 4.371 -0.310 RESID 147 (K): CA 56.102 56.102 55.813 0.289 RESID 147 (K): CB 34.099 34.099 32.572 1.527 RESID 147 (K): H 7.881 7.881 8.079 -0.198 RESID 148 (G): CA 47.594 47.594 45.860 1.734 RESID 148 (G): H 7.956 7.956 7.935 0.021 RESID 149 (H): HA 3.122 3.122 3.804 -0.682 RESID 149 (H): CA 58.862 58.862 57.910 0.952 RESID 149 (H): CB 27.259 27.259 29.998 -2.739 RESID 149 (H): H 6.821 6.821 7.744 -0.923 RESID 150 (T): HA 4.674 4.674 4.729 -0.055 RESID 150 (T): CA 59.460 59.460 59.130 0.330 RESID 150 (T): CB 73.184 73.184 72.089 1.095 RESID 150 (T): H 7.367 7.367 7.000 0.367 RESID 151 (E): HA 3.532 3.532 3.943 -0.411 RESID 151 (E): CA 58.200 58.200 59.721 -1.521 RESID 151 (E): CB 30.725 30.725 30.045 0.680 RESID 151 (E): H 9.712 9.712 9.096 0.616 RESID 152 (D): HA 4.497 4.497 4.658 -0.161 RESID 152 (D): CA 53.742 53.742 51.350 2.392 RESID 152 (D): CB 41.849 41.849 39.299 2.550 RESID 152 (D): H 9.462 9.462 8.175 1.287 RESID 153 (N): HA 4.769 4.769 4.847 -0.078 RESID 153 (N): CA 54.234 54.234 53.030 1.204 RESID 153 (N): CB 39.357 39.357 40.467 -1.109 RESID 153 (N): H 6.492 6.492 7.612 -1.120 RESID 154 (I): HA 5.415 5.415 4.644 0.771 RESID 154 (I): CA 59.877 59.877 59.301 0.576 RESID 154 (I): CB 42.210 42.210 41.717 0.493 RESID 154 (I): H 8.511 8.511 7.997 0.514 RESID 155 (V): HA 5.157 5.157 4.715 0.442 RESID 155 (V): CA 58.866 58.866 59.411 -0.545 RESID 155 (V): CB 33.792 33.792 35.392 -1.601 RESID 155 (V): H 9.101 9.101 9.055 0.046 RESID 156 (V): HA 5.124 5.124 4.415 0.709 RESID 156 (V): CA 60.974 60.974 61.646 -0.672 RESID 156 (V): CB 34.934 34.934 33.947 0.987 RESID 156 (V): H 8.085 8.085 7.735 0.350 RESID 157 (W): HA 5.583 5.583 5.014 0.569 RESID 157 (W): CA 54.349 54.349 55.494 -1.145 RESID 157 (W): CB 34.325 34.325 33.999 0.326 RESID 157 (W): H 10.217 10.217 9.085 1.132 RESID 158 (L): HA 5.203 5.203 4.693 0.510 RESID 158 (L): CA 50.440 50.440 51.269 -0.829 RESID 158 (L): CB 41.222 41.222 42.751 -1.528 RESID 158 (L): H 8.041 8.041 6.957 1.084 RESID 159 (P): HA 3.721 3.721 4.322 -0.601 RESID 159 (P): CA 64.052 64.052 63.582 0.470 RESID 159 (P): CB 32.708 32.708 30.620 2.088 RESID 160 (Q): HA 3.956 3.956 4.010 -0.054 RESID 160 (Q): CA 57.278 57.278 56.152 1.126 RESID 160 (Q): CB 28.404 28.404 30.082 -1.678 RESID 160 (Q): H 8.853 8.853 8.314 0.539 RESID 161 (Y): HA 4.709 4.709 4.564 0.145 RESID 161 (Y): CA 56.464 56.464 57.821 -1.357 RESID 161 (Y): CB 42.225 42.225 39.262 2.963 RESID 162 (N): HA 3.363 3.363 3.781 -0.418 RESID 162 (N): CA 54.803 54.803 54.187 0.616 RESID 162 (N): CB 35.926 35.926 36.556 -0.630 RESID 162 (N): H 7.555 7.555 7.791 -0.236 RESID 163 (I): HA 4.561 4.561 4.426 0.135 RESID 163 (I): CA 60.430 60.430 60.565 -0.135 RESID 163 (I): CB 41.735 41.735 38.934 2.801 RESID 163 (I): H 6.216 6.216 7.308 -1.092 RESID 164 (L): HA 5.357 5.357 5.151 0.206 RESID 164 (L): CA 52.736 52.736 54.062 -1.325 RESID 164 (L): CB 46.315 46.315 45.330 0.985 RESID 164 (L): H 8.933 8.933 8.064 0.869 RESID 165 (V): HA 4.299 4.299 4.527 -0.228 RESID 165 (V): CA 62.192 62.192 59.995 2.197 RESID 165 (V): CB 30.301 30.301 30.382 -0.081 RESID 165 (V): H 10.434 10.434 8.413 2.021 RESID 166 (G): CA 45.835 45.835 46.734 -0.899 RESID 166 (G): H 8.808 8.808 8.630 0.178 RESID 167 (G): CA 45.287 45.287 44.811 0.476 RESID 167 (G): H 7.777 7.777 7.564 0.213 RESID 168 (C): HA 4.461 4.461 4.300 0.161 RESID 168 (C): CA 63.031 63.031 61.050 1.981 RESID 168 (C): CB 29.612 29.612 26.069 3.543 RESID 168 (C): H 8.204 8.204 8.528 -0.324 RESID 169 (L): HA 3.972 3.972 4.465 -0.493 RESID 169 (L): CA 56.335 56.335 57.872 -1.537 RESID 169 (L): CB 44.130 44.130 42.486 1.644 RESID 169 (L): H 6.680 6.680 7.967 -1.287 RESID 170 (V): HA 4.419 4.419 4.087 0.332 RESID 170 (V): CA 61.204 61.204 62.940 -1.736 RESID 170 (V): CB 34.117 34.117 32.160 1.957 RESID 170 (V): H 7.781 7.781 7.548 0.233 RESID 171 (K): HA 4.781 4.781 4.625 0.156 RESID 171 (K): CA 52.404 52.404 54.360 -1.956 RESID 171 (K): CB 32.301 32.301 34.629 -2.328 RESID 171 (K): H 8.488 8.488 8.474 0.014 RESID 172 (S): HA 4.594 4.594 4.411 0.183 RESID 172 (S): CA 57.699 57.699 59.315 -1.615 RESID 172 (S): CB 64.263 64.263 64.189 0.074 RESID 172 (S): H 8.473 8.473 8.472 0.001 RESID 173 (T): HA 3.100 3.100 3.583 -0.483 RESID 173 (T): CA 64.804 64.804 64.997 -0.193 RESID 173 (T): CB 68.111 68.111 68.404 -0.293 RESID 173 (T): H 8.275 8.275 8.650 -0.375 RESID 174 (S): HA 4.345 4.345 4.246 0.099 RESID 174 (S): CA 58.978 58.978 58.741 0.237 RESID 174 (S): CB 63.409 63.409 63.273 0.136 RESID 174 (S): H 7.970 7.970 7.828 0.142 RESID 175 (A): HA 4.539 4.539 4.205 0.334 RESID 175 (A): CA 52.727 52.727 52.963 -0.236 RESID 175 (A): CB 19.661 19.661 19.795 -0.134 RESID 175 (A): H 7.814 7.814 7.432 0.382 RESID 176 (K): HA 4.610 4.610 4.452 0.158 RESID 176 (K): CA 55.117 55.117 57.373 -2.256 RESID 176 (K): CB 33.117 33.117 34.172 -1.055 RESID 176 (K): H 8.914 8.914 8.677 0.237 RESID 177 (D): HA 4.690 4.690 4.696 -0.006 RESID 177 (D): CA 52.828 52.828 53.032 -0.204 RESID 177 (D): CB 42.912 42.912 43.825 -0.913 RESID 177 (D): H 7.867 7.867 7.649 0.218 RESID 178 (L): HA 4.029 4.029 4.145 -0.116 RESID 178 (L): CA 55.498 55.498 56.249 -0.751 RESID 178 (L): CB 42.242 42.242 42.298 -0.056 RESID 178 (L): H 8.333 8.333 8.481 -0.148 RESID 179 (G): CA 45.294 45.294 43.999 1.295 RESID 179 (G): H 8.715 8.715 7.338 1.377 RESID 180 (N): HA 4.676 4.676 4.606 0.070 RESID 180 (N): CA 53.729 53.729 53.247 0.482 RESID 180 (N): CB 38.246 38.246 38.998 -0.752 RESID 180 (N): H 8.855 8.855 8.381 0.474 RESID 181 (V): HA 4.751 4.751 4.527 0.224 RESID 181 (V): CA 60.486 60.486 62.404 -1.918 RESID 181 (V): CB 31.566 31.566 31.977 -0.411 RESID 181 (V): H 8.524 8.524 8.186 0.338 RESID 182 (A): HA 4.154 4.154 4.109 0.045 RESID 182 (A): CA 55.955 55.955 54.471 1.484 RESID 182 (A): CB 18.480 18.480 18.808 -0.328 RESID 182 (A): H 8.189 8.189 8.100 0.089 RESID 183 (D): HA 4.920 4.920 4.744 0.176 RESID 183 (D): CA 52.898 52.898 53.558 -0.660 RESID 183 (D): CB 41.451 41.451 40.899 0.552 RESID 183 (D): H 8.082 8.082 8.452 -0.370 RESID 184 (A): HA 4.419 4.419 4.448 -0.029 RESID 184 (A): CA 51.222 51.222 50.893 0.329 RESID 184 (A): CB 22.332 22.332 22.349 -0.017 RESID 184 (A): H 7.058 7.058 7.346 -0.288 RESID 185 (Y): HA 4.646 4.646 4.824 -0.178 RESID 185 (Y): CA 56.712 56.712 57.525 -0.813 RESID 185 (Y): CB 38.371 38.371 37.590 0.781 RESID 185 (Y): H 8.844 8.844 8.922 -0.078 RESID 186 (V): HA 4.120 4.120 3.974 0.146 RESID 186 (V): CA 67.234 67.234 66.097 1.137 RESID 186 (V): CB 31.720 31.720 31.867 -0.147 RESID 186 (V): H 8.626 8.626 8.488 0.138 RESID 187 (N): HA 4.801 4.801 4.607 0.194 RESID 187 (N): CA 55.707 55.707 55.556 0.152 RESID 187 (N): CB 38.024 38.024 38.637 -0.613 RESID 187 (N): H 8.887 8.887 8.619 0.268 RESID 188 (E): HA 4.505 4.505 4.377 0.128 RESID 188 (E): CA 58.127 58.127 57.911 0.216 RESID 188 (E): CB 31.015 31.015 29.758 1.257 RESID 188 (E): H 7.957 7.957 7.541 0.416 RESID 189 (W): HA 4.712 4.712 4.432 0.280 RESID 189 (W): CA 59.561 59.561 61.003 -1.442 RESID 189 (W): CB 30.777 30.777 29.478 1.299 RESID 189 (W): H 8.065 8.065 8.773 -0.708 RESID 190 (S): HA 4.021 4.021 4.089 -0.068 RESID 190 (S): CA 62.020 62.020 61.617 0.403 RESID 190 (S): CB 62.016 62.016 62.590 -0.574 RESID 190 (S): H 8.468 8.468 8.340 0.128 RESID 191 (T): HA 4.035 4.035 4.200 -0.165 RESID 191 (T): CA 66.332 66.332 65.844 0.488 RESID 191 (T): CB 68.522 68.522 68.679 -0.157 RESID 191 (T): H 7.580 7.580 7.519 0.061 RESID 192 (S): HA 4.247 4.247 4.144 0.103 RESID 192 (S): CA 62.217 62.217 62.373 -0.156 RESID 192 (S): CB 62.028 62.028 62.883 -0.855 RESID 192 (S): H 8.616 8.616 8.122 0.494 RESID 193 (I): HA 3.753 3.753 3.799 -0.046 RESID 193 (I): CA 64.397 64.397 63.881 0.516 RESID 193 (I): CB 35.777 35.777 36.612 -0.835 RESID 193 (I): H 8.172 8.172 8.423 -0.251 RESID 194 (E): HA 4.063 4.063 4.067 -0.004 RESID 194 (E): CA 60.461 60.461 59.445 1.016 RESID 194 (E): CB 29.036 29.036 29.132 -0.096 RESID 194 (E): H 8.673 8.673 7.911 0.762 RESID 195 (N): HA 4.562 4.562 4.654 -0.092 RESID 195 (N): CA 55.659 55.659 55.965 -0.306 RESID 195 (N): CB 37.410 37.410 39.428 -2.018 RESID 195 (N): H 8.692 8.692 7.904 0.788 RESID 196 (V): HA 3.603 3.603 3.549 0.054 RESID 196 (V): CA 67.544 67.544 66.594 0.951 RESID 196 (V): CB 31.517 31.517 31.726 -0.209 RESID 196 (V): H 7.775 7.775 7.888 -0.113 RESID 197 (L): HA 4.012 4.012 4.226 -0.214 RESID 197 (L): CA 57.450 57.450 57.584 -0.134 RESID 197 (L): CB 42.363 42.363 41.068 1.296 RESID 197 (L): H 8.167 8.167 8.085 0.082 RESID 198 (K): HA 3.963 3.963 4.028 -0.065 RESID 198 (K): CA 58.050 58.050 58.258 -0.208 RESID 198 (K): CB 33.234 33.234 32.232 1.002 RESID 198 (K): H 8.043 8.043 7.409 0.634 RESID 199 (R): HA 3.622 3.622 3.669 -0.047 RESID 199 (R): CA 58.625 58.625 57.116 1.509 RESID 199 (R): CB 30.507 30.507 29.691 0.816 RESID 199 (R): H 7.119 7.119 7.371 -0.252 RESID 200 (Y): HA 4.439 4.439 4.388 0.051 RESID 200 (Y): CA 54.859 54.859 56.840 -1.981 RESID 200 (Y): CB 36.695 36.695 39.029 -2.334 RESID 200 (Y): H 7.276 7.276 7.390 -0.114 RESID 201 (R): HA 4.269 4.269 4.539 -0.270 RESID 201 (R): CA 57.139 57.139 56.102 1.037 RESID 201 (R): CB 30.719 30.719 30.647 0.072 RESID 201 (R): H 7.878 7.878 8.665 -0.787 RESID 202 (N): HA 4.990 4.990 4.874 0.116 RESID 202 (N): CA 52.524 52.524 52.960 -0.436 RESID 202 (N): CB 38.719 38.719 39.785 -1.066 RESID 202 (N): H 8.543 8.543 8.143 0.400 RESID 203 (I): HA 4.105 4.105 4.265 -0.160 RESID 203 (I): CA 62.847 62.847 63.565 -0.718 RESID 203 (I): CB 41.096 41.096 38.468 2.628 RESID 203 (I): H 8.291 8.291 7.824 0.467 RESID 204 (N): HA 5.132 5.132 4.858 0.274 RESID 204 (N): CA 54.513 54.513 53.700 0.813 RESID 204 (N): CB 39.761 39.761 40.762 -1.001 RESID 204 (N): H 9.450 9.450 8.959 0.491 RESID 205 (A): HA 5.051 5.051 4.753 0.298 RESID 205 (A): CA 51.456 51.456 51.919 -0.463 RESID 205 (A): CB 21.904 21.904 21.241 0.663 RESID 205 (A): H 7.439 7.439 7.523 -0.084 RESID 206 (V): HA 5.302 5.302 4.621 0.681 RESID 206 (V): CA 60.200 60.200 61.106 -0.906 RESID 206 (V): CB 34.559 34.559 33.727 0.832 RESID 206 (V): H 8.728 8.728 8.363 0.365 RESID 207 (V): HA 4.630 4.630 4.440 0.190 RESID 207 (V): CA 58.369 58.369 58.163 0.205 RESID 207 (V): CB 33.700 33.700 31.177 2.523 RESID 207 (V): H 9.038 9.038 8.263 0.775 RESID 208 (P): HA 4.827 4.827 4.758 0.069 RESID 208 (P): CA 62.077 62.077 62.468 -0.391 RESID 208 (P): CB 32.734 32.734 32.818 -0.084 RESID 209 (G): CA 47.753 47.753 45.472 2.280 RESID 209 (G): H 7.352 7.352 8.312 -0.960 RESID 210 (H): HA 4.493 4.493 4.912 -0.419 RESID 210 (H): CA 55.379 55.379 55.084 0.295 RESID 210 (H): CB 31.233 31.233 31.275 -0.042 RESID 210 (H): H 7.733 7.733 7.974 -0.241 RESID 211 (G): CA 43.749 43.749 45.720 -1.971 RESID 211 (G): H 9.424 9.424 8.611 0.813 RESID 212 (E): HA 4.250 4.250 4.420 -0.170 RESID 212 (E): CA 57.154 57.154 54.796 2.358 RESID 212 (E): CB 30.286 30.286 31.566 -1.280 RESID 212 (E): H 8.347 8.347 8.243 0.104 RESID 213 (V): HA 3.943 3.943 4.195 -0.252 RESID 213 (V): CA 64.058 64.058 63.556 0.501 RESID 213 (V): CB 32.179 32.179 31.540 0.639 RESID 213 (V): H 8.389 8.389 8.395 -0.006 RESID 214 (G): CA 45.688 45.688 45.755 -0.067 RESID 214 (G): H 8.226 8.226 8.786 -0.560 RESID 215 (D): HA 4.913 4.913 4.695 0.218 RESID 215 (D): CA 52.726 52.726 52.834 -0.108 RESID 215 (D): CB 41.601 41.601 42.461 -0.860 RESID 215 (D): H 8.448 8.448 7.679 0.769 RESID 216 (K): HA 3.996 3.996 4.104 -0.108 RESID 216 (K): CA 59.964 59.964 58.784 1.180 RESID 216 (K): CB 32.526 32.526 32.368 0.158 RESID 216 (K): H 8.721 8.721 8.831 -0.110 RESID 217 (G): CA 47.213 47.213 46.968 0.245 RESID 217 (G): H 9.322 9.322 8.062 1.260 RESID 218 (L): HA 4.324 4.324 3.981 0.343 RESID 218 (L): CA 59.510 59.510 57.577 1.933 RESID 218 (L): CB 41.443 41.443 41.621 -0.178 RESID 218 (L): H 8.558 8.558 7.978 0.580 RESID 219 (L): HA 4.090 4.090 4.071 0.019 RESID 219 (L): CA 59.777 59.777 58.309 1.468 RESID 219 (L): CB 40.352 40.352 41.628 -1.276 RESID 219 (L): H 8.046 8.046 7.645 0.401 RESID 220 (L): HA 4.113 4.113 3.904 0.209 RESID 220 (L): CA 57.987 57.987 57.904 0.083 RESID 220 (L): CB 40.157 40.157 41.324 -1.167 RESID 220 (L): H 7.055 7.055 7.313 -0.258 RESID 221 (H): HA 4.519 4.519 4.244 0.275 RESID 221 (H): CA 58.962 58.962 60.095 -1.133 RESID 221 (H): CB 30.178 30.178 30.017 0.161 RESID 221 (H): H 8.837 8.837 8.412 0.425 RESID 222 (T): HA 4.479 4.479 3.704 0.775 RESID 222 (T): CA 68.781 68.781 66.217 2.564 RESID 222 (T): CB 68.705 68.705 68.244 0.461 RESID 222 (T): H 7.730 7.730 8.194 -0.464 RESID 223 (L): HA 3.943 3.943 3.778 0.165 RESID 223 (L): CA 58.362 58.362 58.739 -0.377 RESID 223 (L): CB 41.393 41.393 41.222 0.171 RESID 223 (L): H 7.548 7.548 7.420 0.128 RESID 224 (D): HA 4.376 4.376 4.316 0.060 RESID 224 (D): CA 57.584 57.584 57.216 0.368 RESID 224 (D): CB 40.297 40.297 40.548 -0.251 RESID 224 (D): H 7.728 7.728 7.369 0.359 RESID 225 (L): HA 3.987 3.987 3.901 0.086 RESID 225 (L): CA 56.306 56.306 56.881 -0.575 RESID 225 (L): CB 42.213 42.213 41.653 0.560 RESID 225 (L): H 7.474 7.474 7.228 0.246 RESID 226 (L): HA 4.044 4.044 4.174 -0.130 RESID 226 (L): CA 55.298 55.298 55.808 -0.510 RESID 226 (L): CB 43.788 43.788 42.157 1.631 RESID 226 (L): H 7.090 7.090 7.021 0.069 N HA C CA CB H RESID 4 (V): ----- -0.027 ----- -0.468 ----- -0.174 RESID 5 (E): ----- -0.296 ----- -0.037 -0.616 ----- RESID 6 (K): ----- -0.248 ----- 0.144 -1.845 0.360 RESID 7 (T): ----- -0.502 ----- 2.297 -0.895 0.268 RESID 8 (V): ----- 1.176 ----- -1.299 3.378 -0.477 RESID 9 (I): ----- 0.192 ----- 0.497 1.681 0.970 RESID 10 (K): ----- 0.633 ----- -0.214 0.808 0.410 RESID 11 (N): ----- 0.173 ----- -2.013 -2.579 -0.265 RESID 12 (E): ----- -0.016 ----- 1.200 0.213 0.131 RESID 13 (T): ----- 0.019 ----- -1.061 -0.123 -0.469 RESID 14 (G): ----- ----- ----- 1.173 ----- -0.282 RESID 15 (T): ----- 0.152 ----- -2.661 0.690 0.456 RESID 16 (I): ----- -0.070 ----- 1.860 -0.029 0.080 RESID 17 (S): ----- 0.304 ----- -1.350 0.816 0.751 RESID 18 (I): ----- 0.637 ----- 0.142 -1.573 0.485 RESID 19 (S): ----- 1.305 ----- -1.330 0.399 0.753 RESID 20 (Q): ----- 0.820 ----- 2.521 0.859 0.351 RESID 21 (L): ----- 0.177 ----- 1.072 -0.340 0.129 RESID 22 (N): ----- -0.302 ----- -0.259 0.033 0.235 RESID 23 (K): ----- -0.008 ----- -0.174 1.188 ----- RESID 24 (N): ----- 0.458 ----- 0.046 1.422 0.220 RESID 25 (V): ----- 0.524 ----- -0.179 2.119 0.651 RESID 26 (W): ----- 0.093 ----- -0.305 -2.592 0.335 RESID 27 (V): ----- 0.257 ----- 0.764 0.625 1.196 RESID 28 (H): ----- 0.185 ----- 0.179 0.888 -0.130 RESID 29 (T): ----- 1.208 ----- 0.131 2.192 0.617 RESID 30 (E): ----- 0.457 ----- 0.950 ----- 0.607 RESID 31 (L): ----- -0.349 ----- 0.135 -3.346 0.739 RESID 32 (G): ----- ----- ----- -1.854 ----- 0.432 RESID 33 (S): ----- 0.306 ----- -1.782 0.302 -0.915 RESID 34 (F): ----- 0.000 ----- 0.321 1.778 0.747 RESID 35 (N): ----- -0.304 ----- 0.869 -1.703 ----- RESID 36 (G): ----- ----- ----- 0.759 ----- 0.813 RESID 37 (E): ----- 0.180 ----- -1.006 -0.188 0.105 RESID 38 (A): ----- 0.414 ----- -1.312 -0.135 -0.110 RESID 39 (V): ----- 0.034 ----- 0.710 -0.784 0.027 RESID 40 (P): ----- 0.460 ----- -0.531 -0.331 ----- RESID 41 (S): ----- 0.047 ----- 1.782 1.126 0.345 RESID 42 (N): ----- 1.846 ----- -2.809 3.646 0.202 RESID 43 (G): ----- ----- ----- -0.531 ----- 0.770 RESID 44 (L): ----- 0.761 ----- -2.564 2.421 1.239 RESID 45 (V): ----- -0.603 ----- 1.790 -1.414 1.057 RESID 46 (L): ----- 0.108 ----- -0.194 -1.084 0.846 RESID 47 (N): ----- 0.182 ----- 0.562 1.085 0.536 RESID 48 (T): ----- 1.079 ----- -2.877 2.449 0.043 RESID 49 (S): ----- -0.235 ----- 2.082 0.393 ----- RESID 50 (K): ----- 0.267 ----- -0.811 -0.350 0.896 RESID 51 (G): ----- ----- ----- 0.176 ----- -0.156 RESID 52 (L): ----- 0.764 ----- -2.264 1.462 1.073 RESID 53 (V): ----- 0.272 ----- -0.993 -0.931 0.888 RESID 54 (L): ----- 0.528 ----- -0.552 -0.479 -0.412 RESID 55 (V): ----- 0.490 ----- -0.347 -0.703 0.594 RESID 56 (D): ----- -0.116 ----- 5.621 -0.720 1.599 RESID 57 (S): ----- -0.240 ----- -3.781 2.208 0.146 RESID 58 (S): ----- -0.400 ----- 0.534 -0.335 -0.662 RESID 59 (W): ----- -0.567 ----- -1.496 0.699 -1.220 RESID 60 (D): ----- -0.622 ----- -0.870 -2.362 -0.250 RESID 61 (D): ----- 0.292 ----- 1.399 1.548 0.193 RESID 62 (K): ----- -0.046 ----- 1.741 -0.263 -0.058 RESID 63 (L): ----- -0.054 ----- 0.439 1.334 1.770 RESID 64 (T): ----- 0.204 ----- 1.860 -0.052 -0.770 RESID 65 (K): ----- -0.281 ----- 0.958 0.149 0.971 RESID 66 (E): ----- -0.083 ----- 1.699 -0.129 -0.167 RESID 67 (L): ----- -0.101 ----- 1.350 -0.582 1.346 RESID 68 (I): ----- -0.264 ----- 0.353 0.005 0.038 RESID 69 (E): ----- -0.086 ----- ----- ----- 0.523 RESID 70 (M): ----- -0.235 ----- 1.897 0.173 1.089 RESID 71 (V): ----- 0.229 ----- -0.150 -0.597 1.218 RESID 72 (E): ----- 0.028 ----- 3.478 0.847 1.023 RESID 73 (K): ----- -0.281 ----- 1.501 -1.645 -0.192 RESID 74 (K): ----- -0.361 ----- 1.066 -1.069 ----- RESID 75 (F): ----- -0.009 ----- 2.009 0.867 0.873 RESID 76 (Q): ----- 0.031 ----- -0.182 -0.225 -0.454 RESID 77 (K): ----- 0.091 ----- 0.276 0.934 -0.619 RESID 78 (R): ----- -0.210 ----- -0.140 -0.176 -0.152 RESID 79 (V): ----- 0.492 ----- -0.348 -0.858 1.055 RESID 80 (T): ----- 0.065 ----- 1.651 -1.338 0.499 RESID 81 (D): ----- 0.603 ----- -0.941 2.453 -0.311 RESID 82 (V): ----- 0.774 ----- -1.732 2.503 0.402 RESID 83 (I): ----- 0.329 ----- -0.694 2.536 -0.096 RESID 84 (I): ----- 0.585 ----- -0.271 -1.154 -0.091 RESID 85 (T): ----- 0.118 ----- 0.804 -0.083 2.353 RESID 86 (H): ----- -0.385 ----- 5.031 -3.977 -0.286 RESID 87 (A): ----- 0.110 ----- -0.094 -0.945 0.282 RESID 88 (H): ----- 0.787 ----- -2.346 1.317 -1.280 RESID 89 (A): ----- -0.568 ----- 0.543 0.643 0.118 RESID 90 (D): ----- -1.575 ----- 2.751 -3.432 -0.286 RESID 91 (R): ----- -0.509 ----- -2.050 ----- -1.085 RESID 92 (I): ----- -0.721 ----- 1.166 5.591 -0.505 RESID 93 (G): ----- ----- ----- -0.404 ----- 0.599 RESID 94 (G): ----- ----- ----- 0.913 ----- -0.575 RESID 95 (I): ----- 0.244 ----- -0.471 -0.185 -0.039 RESID 96 (K): ----- -0.156 ----- 2.534 -0.222 0.805 RESID 97 (T): ----- -0.307 ----- 1.699 -0.861 0.257 RESID 98 (L): ----- -0.100 ----- 0.209 -1.937 -0.680 RESID 99 (K): ----- -0.251 ----- 3.294 0.185 0.982 RESID 100 (E): ----- -0.321 ----- 1.850 -1.821 0.575 RESID 101 (R): ----- -0.116 ----- -0.295 0.764 -0.253 RESID 102 (G): ----- ----- ----- 1.317 ----- -0.332 RESID 103 (I): ----- -0.576 ----- 0.813 -0.552 0.375 RESID 104 (K): ----- -0.414 ----- 2.905 -0.554 -0.926 RESID 105 (A): ----- 0.226 ----- -0.943 -0.990 -0.020 RESID 106 (H): ----- 0.635 ----- -1.278 -0.854 1.312 RESID 107 (S): ----- 0.319 ----- 0.790 1.526 0.203 RESID 108 (T): ----- 0.481 ----- 0.619 1.038 1.828 RESID 109 (A): ----- 0.099 ----- 0.954 -0.695 0.037 RESID 110 (L): ----- 0.214 ----- 0.206 -0.818 0.275 RESID 111 (T): ----- -0.016 ----- -0.354 -0.986 0.639 RESID 112 (A): ----- -0.525 ----- 1.825 -1.056 -0.128 RESID 113 (E): ----- -0.033 ----- 0.750 0.227 0.243 RESID 114 (L): ----- -0.298 ----- 1.657 -1.257 1.058 RESID 115 (A): ----- -0.026 ----- 0.774 0.173 1.285 RESID 116 (K): ----- 0.303 ----- 0.527 0.364 -0.084 RESID 117 (K): ----- ----- ----- ----- 0.487 0.110 RESID 118 (N): ----- 0.173 ----- -0.747 -1.089 -0.118 RESID 119 (G): ----- ----- ----- 1.159 ----- -0.087 RESID 120 (Y): ----- 0.519 ----- -1.400 1.657 1.014 RESID 121 (E): ----- -0.226 ----- 0.625 0.342 -0.808 RESID 122 (E): ----- 0.265 ----- -1.209 2.400 0.110 RESID 123 (P): ----- 0.256 ----- -0.733 -1.530 ----- RESID 124 (L): ----- -0.036 ----- 1.573 2.402 0.549 RESID 125 (G): ----- ----- ----- 1.374 ----- -0.830 RESID 126 (D): ----- -0.323 ----- 0.719 -1.536 1.756 RESID 127 (L): ----- -0.236 ----- 1.444 -4.894 0.799 RESID 128 (Q): ----- -0.014 ----- -1.086 -0.536 -0.191 RESID 129 (T): ----- 0.392 ----- 3.814 -1.400 0.076 RESID 130 (V): ----- 0.899 ----- 0.325 0.841 -0.240 RESID 131 (T): ----- 0.215 ----- 1.010 1.939 -0.086 RESID 132 (N): ----- 0.696 ----- -0.514 2.468 0.240 RESID 133 (L): ----- 0.226 ----- -1.099 2.926 1.399 RESID 134 (K): ----- 0.394 ----- -0.188 0.555 0.406 RESID 135 (F): ----- 0.187 ----- -0.671 1.002 1.450 RESID 136 (G): ----- ----- ----- 1.921 ----- 0.087 RESID 137 (N): ----- 0.425 ----- -1.158 0.984 ----- RESID 138 (M): ----- 0.302 ----- 0.226 -3.203 0.543 RESID 139 (K): ----- 0.132 ----- 0.852 0.637 -0.383 RESID 140 (V): ----- -0.116 ----- 1.031 0.539 0.001 RESID 141 (E): ----- 0.881 ----- -0.978 0.692 0.373 RESID 142 (T): ----- 0.832 ----- -2.068 -0.908 1.240 RESID 143 (F): ----- 1.262 ----- -3.743 0.374 ----- RESID 144 (Y): ----- 0.352 ----- -0.214 -0.684 0.887 RESID 145 (P): ----- -0.440 ----- -0.833 -0.255 ----- RESID 146 (G): ----- ----- ----- -0.860 ----- ----- RESID 147 (K): ----- -0.310 ----- 0.289 1.527 -0.198 RESID 148 (G): ----- ----- ----- 1.734 ----- 0.021 RESID 149 (H): ----- -0.682 ----- 0.952 -2.739 -0.923 RESID 150 (T): ----- -0.055 ----- 0.330 1.095 0.367 RESID 151 (E): ----- -0.411 ----- -1.521 0.680 0.616 RESID 152 (D): ----- -0.161 ----- 2.392 2.550 1.287 RESID 153 (N): ----- -0.078 ----- 1.204 -1.109 -1.120 RESID 154 (I): ----- 0.771 ----- 0.576 0.493 0.514 RESID 155 (V): ----- 0.442 ----- -0.545 -1.601 0.046 RESID 156 (V): ----- 0.709 ----- -0.672 0.987 0.350 RESID 157 (W): ----- 0.569 ----- -1.145 0.326 1.132 RESID 158 (L): ----- 0.510 ----- -0.829 -1.528 1.084 RESID 159 (P): ----- -0.601 ----- 0.470 2.088 ----- RESID 160 (Q): ----- -0.054 ----- 1.126 -1.678 0.539 RESID 161 (Y): ----- 0.145 ----- -1.357 2.963 ----- RESID 162 (N): ----- -0.418 ----- 0.616 -0.630 -0.236 RESID 163 (I): ----- 0.135 ----- -0.135 2.801 -1.092 RESID 164 (L): ----- 0.206 ----- -1.325 0.985 0.869 RESID 165 (V): ----- -0.228 ----- 2.197 -0.081 2.021 RESID 166 (G): ----- ----- ----- -0.899 ----- 0.178 RESID 167 (G): ----- ----- ----- 0.476 ----- 0.213 RESID 168 (C): ----- 0.161 ----- 1.981 3.543 -0.324 RESID 169 (L): ----- -0.493 ----- -1.537 1.644 -1.287 RESID 170 (V): ----- 0.332 ----- -1.736 1.957 0.233 RESID 171 (K): ----- 0.156 ----- -1.956 -2.328 0.014 RESID 172 (S): ----- 0.183 ----- -1.615 0.074 0.001 RESID 173 (T): ----- -0.483 ----- -0.193 -0.293 -0.375 RESID 174 (S): ----- 0.099 ----- 0.237 0.136 0.142 RESID 175 (A): ----- 0.334 ----- -0.236 -0.134 0.382 RESID 176 (K): ----- 0.158 ----- -2.256 -1.055 0.237 RESID 177 (D): ----- -0.006 ----- -0.204 -0.913 0.218 RESID 178 (L): ----- -0.116 ----- -0.751 -0.056 -0.148 RESID 179 (G): ----- ----- ----- 1.295 ----- 1.377 RESID 180 (N): ----- 0.070 ----- 0.482 -0.752 0.474 RESID 181 (V): ----- 0.224 ----- -1.918 -0.411 0.338 RESID 182 (A): ----- 0.045 ----- 1.484 -0.328 0.089 RESID 183 (D): ----- 0.176 ----- -0.660 0.552 -0.370 RESID 184 (A): ----- -0.029 ----- 0.329 -0.017 -0.288 RESID 185 (Y): ----- -0.178 ----- -0.813 0.781 -0.078 RESID 186 (V): ----- 0.146 ----- 1.137 -0.147 0.138 RESID 187 (N): ----- 0.194 ----- 0.152 -0.613 0.268 RESID 188 (E): ----- 0.128 ----- 0.216 1.257 0.416 RESID 189 (W): ----- 0.280 ----- -1.442 1.299 -0.708 RESID 190 (S): ----- -0.068 ----- 0.403 -0.574 0.128 RESID 191 (T): ----- -0.165 ----- 0.488 -0.157 0.061 RESID 192 (S): ----- 0.103 ----- -0.156 -0.855 0.494 RESID 193 (I): ----- -0.046 ----- 0.516 -0.835 -0.251 RESID 194 (E): ----- -0.004 ----- 1.016 -0.096 0.762 RESID 195 (N): ----- -0.092 ----- -0.306 -2.018 0.788 RESID 196 (V): ----- 0.054 ----- 0.951 -0.209 -0.113 RESID 197 (L): ----- -0.214 ----- -0.134 1.296 0.082 RESID 198 (K): ----- -0.065 ----- -0.208 1.002 0.634 RESID 199 (R): ----- -0.047 ----- 1.509 0.816 -0.252 RESID 200 (Y): ----- 0.051 ----- -1.981 -2.334 -0.114 RESID 201 (R): ----- -0.270 ----- 1.037 0.072 -0.787 RESID 202 (N): ----- 0.116 ----- -0.436 -1.066 0.400 RESID 203 (I): ----- -0.160 ----- -0.718 2.628 0.467 RESID 204 (N): ----- 0.274 ----- 0.813 -1.001 0.491 RESID 205 (A): ----- 0.298 ----- -0.463 0.663 -0.084 RESID 206 (V): ----- 0.681 ----- -0.906 0.832 0.365 RESID 207 (V): ----- 0.190 ----- 0.205 2.523 0.775 RESID 208 (P): ----- 0.069 ----- -0.391 -0.084 ----- RESID 209 (G): ----- ----- ----- 2.280 ----- -0.960 RESID 210 (H): ----- -0.419 ----- 0.295 -0.042 -0.241 RESID 211 (G): ----- ----- ----- -1.971 ----- 0.813 RESID 212 (E): ----- -0.170 ----- 2.358 -1.280 0.104 RESID 213 (V): ----- -0.252 ----- 0.501 0.639 -0.006 RESID 214 (G): ----- ----- ----- -0.067 ----- -0.560 RESID 215 (D): ----- 0.218 ----- -0.108 -0.860 0.769 RESID 216 (K): ----- -0.108 ----- 1.180 0.158 -0.110 RESID 217 (G): ----- ----- ----- 0.245 ----- 1.260 RESID 218 (L): ----- 0.343 ----- 1.933 -0.178 0.580 RESID 219 (L): ----- 0.019 ----- 1.468 -1.276 0.401 RESID 220 (L): ----- 0.209 ----- 0.083 -1.167 -0.258 RESID 221 (H): ----- 0.275 ----- -1.133 0.161 0.425 RESID 222 (T): ----- 0.775 ----- 2.564 0.461 -0.464 RESID 223 (L): ----- 0.165 ----- -0.377 0.171 0.128 RESID 224 (D): ----- 0.060 ----- 0.368 -0.251 0.359 RESID 225 (L): ----- 0.086 ----- -0.575 0.560 0.246 RESID 226 (L): ----- -0.130 ----- -0.510 1.631 0.069 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 243 Average Difference: -0.091 +/- 0.453 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: 1.414 ppm Count: 222 Average Difference: -0.170 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 199 Average Difference: -0.101 +/- 1.479 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 210 Average Difference: -0.250 +/- 0.641 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.522 -0.117 RESID 3 (K): CA 56.151 56.151 55.973 0.178 RESID 3 (K): H 8.477 8.477 7.570 0.907 RESID 4 (V): HA 4.189 4.189 4.163 0.026 RESID 4 (V): CA 62.161 62.161 62.629 -0.468 RESID 4 (V): H 8.249 8.249 8.279 -0.030 RESID 5 (E): HA 4.400 4.400 4.735 -0.335 RESID 5 (E): CA 56.208 56.208 56.164 0.044 RESID 5 (E): CB 30.651 30.651 29.846 0.805 RESID 6 (K): HA 4.461 4.461 4.679 -0.218 RESID 6 (K): CA 56.066 56.066 55.736 0.330 RESID 6 (K): CB 33.256 33.256 35.589 -2.333 RESID 6 (K): H 8.391 8.391 7.992 0.399 RESID 7 (T): HA 4.325 4.325 4.797 -0.472 RESID 7 (T): CA 63.394 63.394 60.995 2.399 RESID 7 (T): CB 69.625 69.625 71.124 -1.499 RESID 7 (T): H 8.378 8.378 8.184 0.194 RESID 8 (V): HA 5.177 5.177 3.945 1.232 RESID 8 (V): CA 61.341 61.341 62.937 -1.596 RESID 8 (V): CB 34.907 34.907 31.865 3.042 RESID 8 (V): H 8.160 8.160 8.554 -0.394 RESID 9 (I): HA 4.512 4.512 4.364 0.148 RESID 9 (I): CA 60.353 60.353 60.022 0.331 RESID 9 (I): CB 40.270 40.270 38.432 1.838 RESID 9 (I): H 9.317 9.317 8.361 0.956 RESID 10 (K): HA 5.603 5.603 5.198 0.405 RESID 10 (K): CA 54.527 54.527 54.559 -0.032 RESID 10 (K): CB 37.068 37.068 36.080 0.988 RESID 10 (K): H 8.585 8.585 8.202 0.383 RESID 11 (N): HA 4.827 4.827 4.937 -0.110 RESID 11 (N): CA 51.781 51.781 52.263 -0.482 RESID 11 (N): CB 37.655 37.655 41.476 -3.821 RESID 11 (N): H 8.480 8.480 8.204 0.276 RESID 12 (E): HA 4.097 4.097 4.098 -0.001 RESID 12 (E): CA 60.285 60.285 59.125 1.160 RESID 12 (E): CB 29.696 29.696 29.594 0.102 RESID 12 (E): H 8.954 8.954 8.845 0.109 RESID 13 (T): HA 4.349 4.349 4.304 0.045 RESID 13 (T): CA 61.505 61.505 62.331 -0.826 RESID 13 (T): CB 69.555 69.555 69.728 -0.173 RESID 13 (T): H 7.458 7.458 7.687 -0.229 RESID 14 (G): CA 46.221 46.221 44.867 1.354 RESID 14 (G): H 7.697 7.697 7.861 -0.164 RESID 15 (T): HA 4.224 4.224 4.060 0.164 RESID 15 (T): CA 63.060 63.060 65.695 -2.635 RESID 15 (T): CB 70.027 70.027 69.289 0.738 RESID 15 (T): H 8.184 8.184 7.782 0.402 RESID 16 (I): HA 5.043 5.043 5.204 -0.161 RESID 16 (I): CA 61.327 61.327 59.402 1.925 RESID 16 (I): CB 41.857 41.857 42.216 -0.359 RESID 16 (I): H 7.896 7.896 7.772 0.124 RESID 17 (S): HA 5.620 5.620 5.211 0.409 RESID 17 (S): CA 56.386 56.386 57.975 -1.589 RESID 17 (S): CB 66.695 66.695 65.971 0.724 RESID 17 (S): H 9.189 9.189 8.464 0.725 RESID 18 (I): HA 5.915 5.915 5.308 0.607 RESID 18 (I): CA 59.398 59.398 59.325 0.072 RESID 18 (I): CB 40.734 40.734 42.227 -1.493 RESID 18 (I): H 9.456 9.456 8.916 0.540 RESID 19 (S): HA 5.696 5.696 4.397 1.299 RESID 19 (S): CA 56.332 56.332 57.654 -1.323 RESID 19 (S): CB 65.676 65.676 65.255 0.421 RESID 19 (S): H 9.407 9.407 8.665 0.742 RESID 20 (Q): HA 2.930 2.930 2.140 0.790 RESID 20 (Q): CA 58.384 58.384 56.297 2.087 RESID 20 (Q): CB 29.037 29.037 28.102 0.935 RESID 20 (Q): H 8.378 8.378 7.978 0.400 RESID 21 (L): HA 4.521 4.521 4.348 0.173 RESID 21 (L): CA 56.288 56.288 55.667 0.621 RESID 21 (L): CB 42.822 42.822 42.955 -0.133 RESID 21 (L): H 8.653 8.653 8.460 0.193 RESID 22 (N): HA 4.484 4.484 4.803 -0.319 RESID 22 (N): CA 52.416 52.416 52.742 -0.326 RESID 22 (N): CB 39.386 39.386 39.488 -0.102 RESID 22 (N): H 8.300 8.300 8.039 0.261 RESID 23 (K): HA 3.998 3.998 4.025 -0.027 RESID 23 (K): CA 60.115 60.115 60.056 0.059 RESID 23 (K): CB 32.364 32.364 31.169 1.195 RESID 24 (N): HA 5.214 5.214 4.799 0.415 RESID 24 (N): CA 54.183 54.183 54.192 -0.009 RESID 24 (N): CB 40.607 40.607 39.355 1.252 RESID 24 (N): H 8.401 8.401 8.171 0.230 RESID 25 (V): HA 4.889 4.889 4.338 0.551 RESID 25 (V): CA 62.557 62.557 62.783 -0.226 RESID 25 (V): CB 33.866 33.866 31.803 2.063 RESID 25 (V): H 7.683 7.683 6.877 0.806 RESID 26 (W): HA 5.391 5.391 5.357 0.034 RESID 26 (W): CA 55.442 55.442 55.572 -0.130 RESID 26 (W): CB 31.048 31.048 33.761 -2.713 RESID 26 (W): H 9.543 9.543 9.146 0.397 RESID 27 (V): HA 4.849 4.849 4.636 0.213 RESID 27 (V): CA 61.778 61.778 61.378 0.400 RESID 27 (V): CB 34.214 34.214 33.349 0.865 RESID 27 (V): H 9.990 9.990 8.719 1.271 RESID 28 (H): HA 5.792 5.792 5.615 0.177 RESID 28 (H): CA 53.735 53.735 53.430 0.305 RESID 28 (H): CB 32.822 32.822 31.815 1.007 RESID 28 (H): H 8.539 8.539 8.711 -0.172 RESID 29 (T): HA 6.150 6.150 4.876 1.274 RESID 29 (T): CA 61.191 61.191 61.348 -0.157 RESID 29 (T): CB 72.886 72.886 71.137 1.749 RESID 29 (T): H 9.426 9.426 8.724 0.702 RESID 30 (E): HA 6.002 6.002 5.598 0.404 RESID 30 (E): CA 54.716 54.716 53.632 1.084 RESID 30 (E): H 8.932 8.932 8.307 0.625 RESID 31 (L): HA 4.670 4.670 5.036 -0.366 RESID 31 (L): CA 53.856 53.856 53.708 0.148 RESID 31 (L): CB 42.507 42.507 45.802 -3.295 RESID 31 (L): H 8.724 8.724 7.978 0.746 RESID 32 (G): CA 42.653 42.653 44.506 -1.853 RESID 32 (G): H 8.197 8.197 7.771 0.426 RESID 33 (S): HA 4.927 4.927 4.561 0.366 RESID 33 (S): CA 56.653 56.653 58.396 -1.743 RESID 33 (S): CB 63.986 63.986 63.635 0.352 RESID 33 (S): H 7.519 7.519 8.457 -0.938 RESID 34 (F): HA 4.730 4.730 4.699 0.031 RESID 34 (F): CA 57.640 57.640 57.417 0.223 RESID 34 (F): CB 41.378 41.378 39.669 1.709 RESID 34 (F): H 8.754 8.754 8.290 0.464 RESID 35 (N): HA 4.270 4.270 4.604 -0.334 RESID 35 (N): CA 53.816 53.816 52.789 1.027 RESID 35 (N): CB 37.514 37.514 39.118 -1.604 RESID 36 (G): CA 45.483 45.483 44.701 0.782 RESID 36 (G): H 8.494 8.494 7.703 0.791 RESID 37 (E): HA 4.624 4.624 4.447 0.177 RESID 37 (E): CA 54.568 54.568 55.562 -0.994 RESID 37 (E): CB 32.392 32.392 32.577 -0.185 RESID 37 (E): H 7.754 7.754 7.669 0.085 RESID 38 (A): HA 4.914 4.914 4.524 0.390 RESID 38 (A): CA 51.302 51.302 52.570 -1.268 RESID 38 (A): CB 19.199 19.199 19.352 -0.153 RESID 38 (A): H 8.453 8.453 8.566 -0.113 RESID 39 (V): HA 4.789 4.789 4.635 0.154 RESID 39 (V): CA 58.905 58.905 58.001 0.904 RESID 39 (V): CB 34.860 34.860 35.349 -0.489 RESID 39 (V): H 8.447 8.447 8.419 0.028 RESID 40 (P): HA 5.799 5.799 5.247 0.552 RESID 40 (P): CA 62.313 62.313 62.878 -0.565 RESID 40 (P): CB 32.383 32.383 32.743 -0.360 RESID 41 (S): HA 4.786 4.786 4.722 0.064 RESID 41 (S): CA 57.995 57.995 56.175 1.820 RESID 41 (S): CB 65.219 65.219 63.988 1.231 RESID 41 (S): H 9.150 9.150 8.913 0.237 RESID 42 (N): HA 6.324 6.324 4.519 1.805 RESID 42 (N): CA 51.229 51.229 53.706 -2.477 RESID 42 (N): CB 42.875 42.875 39.063 3.812 RESID 42 (N): H 8.497 8.497 8.298 0.199 RESID 43 (G): CA 44.119 44.119 44.883 -0.763 RESID 43 (G): H 8.680 8.680 8.126 0.554 RESID 44 (L): HA 5.738 5.738 5.172 0.566 RESID 44 (L): CA 53.088 53.088 55.048 -1.960 RESID 44 (L): CB 49.706 49.706 46.635 3.071 RESID 44 (L): H 9.087 9.087 8.170 0.917 RESID 45 (V): HA 4.574 4.574 5.066 -0.492 RESID 45 (V): CA 62.195 62.195 60.769 1.426 RESID 45 (V): CB 34.244 34.244 34.738 -0.494 RESID 45 (V): H 10.055 10.055 9.008 1.047 RESID 46 (L): HA 5.150 5.150 4.787 0.363 RESID 46 (L): CA 52.895 52.895 53.436 -0.541 RESID 46 (L): CB 42.210 42.210 43.152 -0.942 RESID 46 (L): H 9.551 9.551 8.954 0.597 RESID 47 (N): HA 4.692 4.692 4.549 0.143 RESID 47 (N): CA 52.184 52.184 51.812 0.372 RESID 47 (N): CB 37.987 37.987 37.180 0.807 RESID 47 (N): H 8.851 8.851 8.284 0.567 RESID 48 (T): HA 5.213 5.213 4.322 0.891 RESID 48 (T): CA 60.090 60.090 62.084 -1.994 RESID 48 (T): CB 71.958 71.958 70.132 1.826 RESID 48 (T): H 7.355 7.355 7.334 0.021 RESID 49 (S): HA 4.309 4.309 4.502 -0.193 RESID 49 (S): CA 60.304 60.304 57.944 2.361 RESID 49 (S): CB 62.910 62.910 62.807 0.103 RESID 50 (K): HA 4.717 4.717 4.422 0.295 RESID 50 (K): CA 54.915 54.915 55.657 -0.742 RESID 50 (K): CB 33.337 33.337 33.750 -0.413 RESID 50 (K): H 8.146 8.146 7.409 0.737 RESID 51 (G): CA 44.595 44.595 44.360 0.235 RESID 51 (G): H 7.324 7.324 7.472 -0.148 RESID 52 (L): HA 5.201 5.201 4.472 0.729 RESID 52 (L): CA 53.686 53.686 55.708 -2.022 RESID 52 (L): CB 44.123 44.123 42.461 1.662 RESID 52 (L): H 9.021 9.021 7.786 1.235 RESID 53 (V): HA 4.881 4.881 4.659 0.222 RESID 53 (V): CA 59.764 59.764 61.044 -1.280 RESID 53 (V): CB 34.605 34.605 35.538 -0.933 RESID 53 (V): H 8.604 8.604 7.924 0.680 RESID 54 (L): HA 5.663 5.663 5.100 0.563 RESID 54 (L): CA 52.640 52.640 53.324 -0.684 RESID 54 (L): CB 43.750 43.750 44.274 -0.524 RESID 54 (L): H 8.580 8.580 9.123 -0.543 RESID 55 (V): HA 4.390 4.390 3.869 0.521 RESID 55 (V): CA 64.123 64.123 64.511 -0.388 RESID 55 (V): CB 31.141 31.141 31.943 -0.802 RESID 55 (V): H 9.383 9.383 8.670 0.713 RESID 56 (D): HA 4.671 4.671 4.763 -0.092 RESID 56 (D): CA 58.477 58.477 53.284 5.193 RESID 56 (D): CB 41.676 41.676 42.021 -0.345 RESID 56 (D): H 9.295 9.295 7.625 1.670 RESID 57 (S): HA 4.403 4.403 4.553 -0.150 RESID 57 (S): CA 55.002 55.002 59.056 -4.054 RESID 57 (S): CB 65.986 65.986 64.068 1.918 RESID 57 (S): H 8.292 8.292 8.052 0.240 RESID 58 (S): HA 4.451 4.451 4.923 -0.472 RESID 58 (S): CA 57.535 57.535 57.405 0.130 RESID 58 (S): CB 64.055 64.055 65.641 -1.586 RESID 58 (S): H 7.694 7.694 8.340 -0.646 RESID 59 (W): HA 4.256 4.256 4.732 -0.476 RESID 59 (W): CA 58.455 58.455 60.308 -1.853 RESID 59 (W): CB 31.091 31.091 30.271 0.820 RESID 59 (W): H 7.501 7.501 8.716 -1.215 RESID 60 (D): HA 4.609 4.609 5.129 -0.520 RESID 60 (D): CA 52.535 52.535 53.112 -0.577 RESID 60 (D): CB 42.808 42.808 44.946 -2.138 RESID 60 (D): H 7.353 7.353 7.568 -0.215 RESID 61 (D): HA 4.589 4.589 4.392 0.197 RESID 61 (D): CA 59.208 59.208 57.188 2.020 RESID 61 (D): CB 42.248 42.248 40.816 1.432 RESID 61 (D): H 8.815 8.815 8.556 0.259 RESID 62 (K): HA 4.097 4.097 4.184 -0.087 RESID 62 (K): CA 60.055 60.055 58.217 1.838 RESID 62 (K): CB 32.142 32.142 32.648 -0.506 RESID 62 (K): H 8.207 8.207 7.761 0.446 RESID 63 (L): HA 4.212 4.212 4.323 -0.111 RESID 63 (L): CA 57.786 57.786 57.226 0.560 RESID 63 (L): CB 43.917 43.917 42.814 1.103 RESID 63 (L): H 9.540 9.540 7.682 1.858 RESID 64 (T): HA 4.240 4.240 3.912 0.328 RESID 64 (T): CA 67.679 67.679 66.022 1.657 RESID 64 (T): CB 68.510 68.510 68.487 0.023 RESID 64 (T): H 7.694 7.694 8.308 -0.614 RESID 65 (K): HA 3.685 3.685 3.964 -0.279 RESID 65 (K): CA 61.029 61.029 59.805 1.224 RESID 65 (K): CB 32.490 32.490 32.354 0.136 RESID 65 (K): H 8.611 8.611 7.598 1.013 RESID 66 (E): HA 4.056 4.056 4.222 -0.166 RESID 66 (E): CA 59.828 59.828 57.201 2.627 RESID 66 (E): CB 29.380 29.380 29.848 -0.468 RESID 66 (E): H 7.582 7.582 7.791 -0.209 RESID 67 (L): HA 4.041 4.041 4.337 -0.296 RESID 67 (L): CA 58.644 58.644 56.332 2.312 RESID 67 (L): CB 41.629 41.629 43.577 -1.948 RESID 67 (L): H 8.488 8.488 7.514 0.974 RESID 68 (I): HA 3.440 3.440 3.605 -0.165 RESID 68 (I): CA 65.421 65.421 65.536 -0.115 RESID 68 (I): CB 37.573 37.573 37.546 0.027 RESID 68 (I): H 8.301 8.301 8.404 -0.103 RESID 69 (E): HA 4.051 4.051 4.065 -0.014 RESID 69 (E): H 8.322 8.322 7.802 0.520 RESID 70 (M): HA 4.058 4.058 4.169 -0.111 RESID 70 (M): CA 59.758 59.758 59.150 0.608 RESID 70 (M): CB 33.781 33.781 33.410 0.371 RESID 70 (M): H 8.430 8.430 7.348 1.082 RESID 71 (V): HA 4.015 4.015 3.678 0.337 RESID 71 (V): CA 65.416 65.416 65.654 -0.238 RESID 71 (V): CB 30.979 30.979 31.083 -0.104 RESID 71 (V): H 8.478 8.478 7.246 1.232 RESID 72 (E): HA 4.522 4.522 4.582 -0.060 RESID 72 (E): CA 60.104 60.104 56.324 3.780 RESID 72 (E): CB 28.779 28.779 27.981 0.798 RESID 72 (E): H 8.827 8.827 7.900 0.927 RESID 73 (K): HA 4.115 4.115 4.359 -0.244 RESID 73 (K): CA 58.927 58.927 57.286 1.641 RESID 73 (K): CB 32.395 32.395 34.108 -1.713 RESID 73 (K): H 7.682 7.682 7.836 -0.154 RESID 74 (K): HA 3.933 3.933 4.346 -0.413 RESID 74 (K): CA 58.415 58.415 57.003 1.412 RESID 74 (K): CB 31.427 31.427 32.489 -1.062 RESID 75 (F): HA 4.454 4.454 4.378 0.076 RESID 75 (F): CA 58.593 58.593 57.014 1.579 RESID 75 (F): CB 39.159 39.159 38.316 0.843 RESID 75 (F): H 8.154 8.154 7.157 0.997 RESID 76 (Q): HA 3.974 3.974 3.954 0.020 RESID 76 (Q): CA 56.453 56.453 56.563 -0.110 RESID 76 (Q): CB 25.875 25.875 26.016 -0.141 RESID 76 (Q): H 7.800 7.800 8.272 -0.472 RESID 77 (K): HA 4.595 4.595 4.530 0.065 RESID 77 (K): CA 54.703 54.703 54.357 0.346 RESID 77 (K): CB 37.541 37.541 36.899 0.642 RESID 77 (K): H 7.535 7.535 8.176 -0.641 RESID 78 (R): HA 4.537 4.537 4.626 -0.089 RESID 78 (R): CA 54.332 54.332 54.371 -0.039 RESID 78 (R): CB 31.710 31.710 31.747 -0.037 RESID 78 (R): H 8.130 8.130 8.308 -0.178 RESID 79 (V): HA 4.576 4.576 4.045 0.531 RESID 79 (V): CA 62.193 62.193 63.339 -1.146 RESID 79 (V): CB 31.410 31.410 31.900 -0.490 RESID 79 (V): H 10.202 10.202 9.217 0.985 RESID 80 (T): HA 4.620 4.620 4.526 0.094 RESID 80 (T): CA 62.470 62.470 60.659 1.811 RESID 80 (T): CB 69.248 69.248 70.046 -0.798 RESID 80 (T): H 9.041 9.041 8.516 0.525 RESID 81 (D): HA 5.798 5.798 5.052 0.746 RESID 81 (D): CA 53.264 53.264 54.272 -1.008 RESID 81 (D): CB 47.722 47.722 44.233 3.489 RESID 81 (D): H 7.238 7.238 7.643 -0.405 RESID 82 (V): HA 5.561 5.561 4.875 0.686 RESID 82 (V): CA 59.421 59.421 60.927 -1.506 RESID 82 (V): CB 36.410 36.410 33.703 2.708 RESID 82 (V): H 9.434 9.434 9.194 0.240 RESID 83 (I): HA 4.500 4.500 4.142 0.358 RESID 83 (I): CA 61.020 61.020 61.819 -0.799 RESID 83 (I): CB 40.807 40.807 37.979 2.828 RESID 83 (I): H 8.861 8.861 9.036 -0.175 RESID 84 (I): HA 5.056 5.056 4.466 0.590 RESID 84 (I): CA 58.350 58.350 58.595 -0.245 RESID 84 (I): CB 37.697 37.697 38.190 -0.493 RESID 84 (I): H 8.597 8.597 8.708 -0.111 RESID 85 (T): HA 4.411 4.411 4.293 0.118 RESID 85 (T): CA 64.165 64.165 63.367 0.798 RESID 85 (T): CB 70.032 70.032 69.991 0.041 RESID 85 (T): H 11.087 11.087 8.743 2.344 RESID 86 (H): HA 4.750 4.750 4.973 -0.223 RESID 86 (H): CA 58.114 58.114 53.031 5.083 RESID 86 (H): CB 28.153 28.153 32.039 -3.886 RESID 86 (H): H 7.150 7.150 7.426 -0.276 RESID 87 (A): HA 4.341 4.341 4.176 0.165 RESID 87 (A): CA 51.532 51.532 51.553 -0.021 RESID 87 (A): CB 17.393 17.393 18.326 -0.933 RESID 87 (A): H 8.764 8.764 8.141 0.623 RESID 88 (H): HA 5.402 5.402 4.673 0.729 RESID 88 (H): CA 52.580 52.580 54.757 -2.177 RESID 88 (H): CB 35.447 35.447 33.960 1.487 RESID 88 (H): H 6.264 6.264 7.503 -1.239 RESID 89 (A): HA 3.649 3.649 4.212 -0.563 RESID 89 (A): CA 55.973 55.973 55.411 0.562 RESID 89 (A): CB 19.881 19.881 19.201 0.680 RESID 89 (A): H 8.945 8.945 8.872 0.073 RESID 90 (D): HA 2.403 2.403 4.154 -1.751 RESID 90 (D): CA 56.569 56.569 54.123 2.446 RESID 90 (D): CB 36.149 36.149 39.764 -3.615 RESID 90 (D): H 8.199 8.199 8.500 -0.301 RESID 91 (R): HA 3.885 3.885 4.441 -0.556 RESID 91 (R): CA 54.637 54.637 56.984 -2.347 RESID 91 (R): H 6.732 6.732 7.843 -1.111 RESID 92 (I): HA 3.953 3.953 4.669 -0.716 RESID 92 (I): CA 60.877 60.877 59.819 1.058 RESID 92 (I): CB 42.620 42.620 36.866 5.754 RESID 92 (I): H 7.824 7.824 8.316 -0.492 RESID 93 (G): CA 47.287 47.287 47.708 -0.421 RESID 93 (G): H 8.442 8.442 7.848 0.594 RESID 94 (G): CA 44.545 44.545 43.671 0.874 RESID 94 (G): H 7.261 7.261 7.862 -0.601 RESID 95 (I): HA 3.935 3.935 3.701 0.234 RESID 95 (I): CA 63.878 63.878 64.419 -0.541 RESID 95 (I): CB 38.268 38.268 38.430 -0.162 RESID 95 (I): H 8.182 8.182 8.233 -0.051 RESID 96 (K): HA 3.952 3.952 4.091 -0.139 RESID 96 (K): CA 61.362 61.362 59.098 2.264 RESID 96 (K): CB 31.499 31.499 31.610 -0.111 RESID 96 (K): H 9.288 9.288 8.437 0.851 RESID 97 (T): HA 3.855 3.855 4.075 -0.220 RESID 97 (T): CA 67.432 67.432 65.986 1.446 RESID 97 (T): CB 68.034 68.034 68.249 -0.215 RESID 97 (T): H 7.923 7.923 7.604 0.319 RESID 98 (L): HA 3.810 3.810 3.894 -0.084 RESID 98 (L): CA 58.135 58.135 58.224 -0.089 RESID 98 (L): CB 39.332 39.332 40.903 -1.571 RESID 98 (L): H 7.697 7.697 8.411 -0.714 RESID 99 (K): HA 4.114 4.114 4.204 -0.090 RESID 99 (K): CA 59.620 59.620 58.480 1.140 RESID 99 (K): CB 31.762 31.762 32.282 -0.520 RESID 99 (K): H 8.292 8.292 7.362 0.930 RESID 100 (E): HA 4.101 4.101 4.217 -0.116 RESID 100 (E): CA 59.229 59.229 58.370 0.859 RESID 100 (E): CB 29.644 29.644 29.937 -0.293 RESID 100 (E): H 8.499 8.499 7.729 0.770 RESID 101 (R): HA 4.427 4.427 4.349 0.078 RESID 101 (R): CA 55.717 55.717 57.259 -1.542 RESID 101 (R): CB 31.584 31.584 31.521 0.062 RESID 101 (R): H 7.511 7.511 8.516 -1.005 RESID 102 (G): CA 46.395 46.395 44.758 1.637 RESID 102 (G): H 7.886 7.886 7.856 0.030 RESID 103 (I): HA 3.601 3.601 3.920 -0.319 RESID 103 (I): CA 61.475 61.475 61.375 0.100 RESID 103 (I): CB 38.442 38.442 38.337 0.105 RESID 103 (I): H 8.115 8.115 7.209 0.906 RESID 104 (K): HA 3.994 3.994 4.362 -0.368 RESID 104 (K): CA 57.243 57.243 54.498 2.745 RESID 104 (K): CB 33.070 33.070 33.635 -0.564 RESID 104 (K): H 7.444 7.444 8.271 -0.827 RESID 105 (A): HA 4.942 4.942 4.718 0.224 RESID 105 (A): CA 49.317 49.317 50.284 -0.967 RESID 105 (A): CB 17.978 17.978 18.921 -0.943 RESID 105 (A): H 8.639 8.639 8.681 -0.042 RESID 106 (H): HA 5.102 5.102 4.421 0.681 RESID 106 (H): CA 56.152 56.152 57.348 -1.196 RESID 106 (H): CB 29.570 29.570 30.333 -0.763 RESID 106 (H): H 9.346 9.346 8.018 1.328 RESID 107 (S): HA 4.987 4.987 4.656 0.331 RESID 107 (S): CA 58.507 58.507 57.314 1.193 RESID 107 (S): CB 67.160 67.160 64.894 2.266 RESID 107 (S): H 8.509 8.509 8.221 0.288 RESID 108 (T): HA 4.901 4.901 4.467 0.434 RESID 108 (T): CA 61.886 61.886 62.033 -0.147 RESID 108 (T): CB 70.413 70.413 69.397 1.016 RESID 108 (T): H 10.128 10.128 8.548 1.580 RESID 109 (A): HA 4.157 4.157 4.162 -0.005 RESID 109 (A): CA 55.979 55.979 54.944 1.034 RESID 109 (A): CB 17.745 17.745 18.481 -0.736 RESID 109 (A): H 9.041 9.041 8.879 0.162 RESID 110 (L): HA 4.234 4.234 4.028 0.206 RESID 110 (L): CA 57.791 57.791 57.584 0.207 RESID 110 (L): CB 40.935 40.935 41.848 -0.913 RESID 110 (L): H 8.208 8.208 7.912 0.296 RESID 111 (T): HA 4.068 4.068 4.088 -0.020 RESID 111 (T): CA 66.403 66.403 66.825 -0.422 RESID 111 (T): CB 67.638 67.638 68.314 -0.675 RESID 111 (T): H 8.137 8.137 7.722 0.415 RESID 112 (A): HA 3.849 3.849 4.283 -0.434 RESID 112 (A): CA 55.888 55.888 54.403 1.485 RESID 112 (A): CB 17.294 17.294 18.260 -0.966 RESID 112 (A): H 7.444 7.444 7.585 -0.141 RESID 113 (E): HA 4.088 4.088 4.053 0.035 RESID 113 (E): CA 59.386 59.386 59.531 -0.145 RESID 113 (E): CB 29.692 29.692 29.533 0.159 RESID 113 (E): H 7.997 7.997 7.620 0.377 RESID 114 (L): HA 4.086 4.086 4.153 -0.067 RESID 114 (L): CA 57.653 57.653 56.605 1.048 RESID 114 (L): CB 41.014 41.014 41.796 -0.782 RESID 114 (L): H 8.540 8.540 7.614 0.926 RESID 115 (A): HA 4.095 4.095 4.112 -0.017 RESID 115 (A): CA 56.243 56.243 55.261 0.982 RESID 115 (A): CB 18.388 18.388 18.209 0.179 RESID 115 (A): H 8.820 8.820 7.494 1.326 RESID 116 (K): HA 4.372 4.372 4.070 0.302 RESID 116 (K): CA 59.279 59.279 58.675 0.604 RESID 116 (K): CB 32.241 32.241 31.776 0.465 RESID 116 (K): H 7.623 7.623 7.810 -0.187 RESID 117 (K): CB 32.613 32.613 32.259 0.354 RESID 117 (K): H 8.085 8.085 7.526 0.559 RESID 118 (N): HA 4.912 4.912 4.744 0.168 RESID 118 (N): CA 53.232 53.232 54.213 -0.981 RESID 118 (N): CB 39.311 39.311 40.535 -1.224 RESID 118 (N): H 8.077 8.077 8.256 -0.179 RESID 119 (G): CA 45.904 45.904 44.755 1.149 RESID 119 (G): H 7.781 7.781 7.867 -0.086 RESID 120 (Y): HA 4.833 4.833 4.328 0.505 RESID 120 (Y): CA 57.608 57.608 58.971 -1.363 RESID 120 (Y): CB 40.496 40.496 38.837 1.659 RESID 120 (Y): H 8.299 8.299 7.235 1.064 RESID 121 (E): HA 4.155 4.155 4.370 -0.215 RESID 121 (E): CA 57.018 57.018 55.790 1.228 RESID 121 (E): CB 30.259 30.259 30.031 0.228 RESID 121 (E): H 8.003 8.003 8.894 -0.891 RESID 122 (E): HA 4.397 4.397 4.164 0.233 RESID 122 (E): CA 55.238 55.238 56.364 -1.126 RESID 122 (E): CB 31.703 31.703 29.894 1.809 RESID 122 (E): H 8.268 8.268 8.065 0.203 RESID 123 (P): HA 4.756 4.756 4.455 0.301 RESID 123 (P): CA 61.664 61.664 62.355 -0.691 RESID 123 (P): CB 30.926 30.926 32.462 -1.536 RESID 124 (L): HA 4.005 4.005 4.031 -0.026 RESID 124 (L): CA 57.828 57.828 56.477 1.351 RESID 124 (L): CB 44.024 44.024 41.661 2.363 RESID 124 (L): H 8.829 8.829 8.279 0.550 RESID 125 (G): CA 47.138 47.138 45.416 1.722 RESID 125 (G): H 7.413 7.413 7.903 -0.490 RESID 126 (D): HA 4.473 4.473 4.815 -0.342 RESID 126 (D): CA 54.331 54.331 54.061 0.270 RESID 126 (D): CB 40.297 40.297 41.655 -1.358 RESID 126 (D): H 9.772 9.772 8.138 1.634 RESID 127 (L): HA 4.411 4.411 4.660 -0.249 RESID 127 (L): CA 54.710 54.710 53.545 1.165 RESID 127 (L): CB 41.142 41.142 45.687 -4.545 RESID 127 (L): H 8.521 8.521 7.722 0.799 RESID 128 (Q): HA 4.537 4.537 4.623 -0.086 RESID 128 (Q): CA 54.371 54.371 55.298 -0.927 RESID 128 (Q): CB 29.681 29.681 30.395 -0.715 RESID 128 (Q): H 7.960 7.960 8.178 -0.218 RESID 129 (T): HA 4.434 4.434 3.960 0.474 RESID 129 (T): CA 68.716 68.716 65.087 3.629 RESID 129 (T): CB 67.501 67.501 68.826 -1.325 RESID 129 (T): H 8.444 8.444 8.515 -0.071 RESID 130 (V): HA 5.152 5.152 4.270 0.882 RESID 130 (V): CA 62.024 62.024 61.767 0.257 RESID 130 (V): CB 34.541 34.541 32.192 2.349 RESID 130 (V): H 7.549 7.549 8.131 -0.582 RESID 131 (T): HA 4.720 4.720 4.475 0.245 RESID 131 (T): CA 62.271 62.271 61.259 1.012 RESID 131 (T): CB 71.331 71.331 69.549 1.782 RESID 131 (T): H 8.691 8.691 8.757 -0.066 RESID 132 (N): HA 5.409 5.409 4.691 0.718 RESID 132 (N): CA 53.605 53.605 53.974 -0.369 RESID 132 (N): CB 40.850 40.850 38.268 2.582 RESID 132 (N): H 9.008 9.008 8.696 0.312 RESID 133 (L): HA 4.521 4.521 4.338 0.183 RESID 133 (L): CA 53.672 53.672 54.631 -0.959 RESID 133 (L): CB 45.607 45.607 42.743 2.864 RESID 133 (L): H 9.245 9.245 7.834 1.411 RESID 134 (K): HA 4.817 4.817 4.394 0.423 RESID 134 (K): CA 55.520 55.520 55.719 -0.199 RESID 134 (K): CB 34.943 34.943 34.413 0.530 RESID 134 (K): H 8.057 8.057 7.658 0.399 RESID 135 (F): HA 4.830 4.830 4.627 0.203 RESID 135 (F): CA 55.512 55.512 56.139 -0.627 RESID 135 (F): CB 41.064 41.064 40.045 1.019 RESID 135 (F): H 8.730 8.730 7.257 1.473 RESID 136 (G): CA 47.668 47.668 45.803 1.865 RESID 136 (G): H 8.873 8.873 8.822 0.051 RESID 137 (N): HA 4.731 4.731 4.281 0.450 RESID 137 (N): CA 53.394 53.394 54.369 -0.975 RESID 137 (N): CB 38.485 38.485 38.261 0.224 RESID 138 (M): HA 5.130 5.130 4.841 0.289 RESID 138 (M): CA 55.040 55.040 54.965 0.075 RESID 138 (M): CB 34.025 34.025 37.154 -3.129 RESID 138 (M): H 8.306 8.306 7.876 0.430 RESID 139 (K): HA 4.787 4.787 4.639 0.148 RESID 139 (K): CA 55.971 55.971 55.109 0.862 RESID 139 (K): CB 34.958 34.958 34.409 0.549 RESID 139 (K): H 7.939 7.939 8.307 -0.368 RESID 140 (V): HA 4.675 4.675 4.790 -0.115 RESID 140 (V): CA 61.263 61.263 60.252 1.011 RESID 140 (V): CB 36.626 36.626 36.102 0.524 RESID 140 (V): H 8.674 8.674 8.671 0.003 RESID 141 (E): HA 5.821 5.821 4.941 0.880 RESID 141 (E): CA 54.295 54.295 55.204 -0.909 RESID 141 (E): CB 34.236 34.236 33.588 0.648 RESID 141 (E): H 9.576 9.576 9.229 0.347 RESID 142 (T): HA 5.450 5.450 4.845 0.605 RESID 142 (T): CA 60.561 60.561 62.372 -1.811 RESID 142 (T): CB 68.968 68.968 69.879 -0.911 RESID 142 (T): H 9.592 9.592 8.301 1.291 RESID 143 (F): HA 6.000 6.000 4.666 1.334 RESID 143 (F): CA 54.743 54.743 58.026 -3.283 RESID 143 (F): CB 42.998 42.998 42.380 0.618 RESID 144 (Y): HA 5.283 5.283 4.924 0.359 RESID 144 (Y): CA 53.337 53.337 53.561 -0.224 RESID 144 (Y): CB 38.585 38.585 39.262 -0.677 RESID 144 (Y): H 8.788 8.788 7.855 0.933 RESID 145 (P): HA 3.729 3.729 4.213 -0.484 RESID 145 (P): CA 62.473 62.473 63.228 -0.755 RESID 145 (P): CB 32.527 32.527 32.582 -0.055 RESID 146 (G): CA 43.399 43.399 44.100 -0.701 RESID 147 (K): HA 4.061 4.061 4.345 -0.284 RESID 147 (K): CA 56.102 56.102 55.583 0.519 RESID 147 (K): CB 34.099 34.099 32.632 1.467 RESID 147 (K): H 7.881 7.881 8.081 -0.200 RESID 148 (G): CA 47.594 47.594 45.648 1.946 RESID 148 (G): H 7.956 7.956 7.833 0.123 RESID 149 (H): HA 3.122 3.122 3.807 -0.685 RESID 149 (H): CA 58.862 58.862 57.795 1.067 RESID 149 (H): CB 27.259 27.259 30.075 -2.816 RESID 149 (H): H 6.821 6.821 7.800 -0.979 RESID 150 (T): HA 4.674 4.674 4.680 -0.006 RESID 150 (T): CA 59.460 59.460 59.257 0.203 RESID 150 (T): CB 73.184 73.184 72.034 1.150 RESID 150 (T): H 7.367 7.367 7.015 0.352 RESID 151 (E): HA 3.532 3.532 3.949 -0.417 RESID 151 (E): CA 58.200 58.200 59.590 -1.390 RESID 151 (E): CB 30.725 30.725 29.899 0.826 RESID 151 (E): H 9.712 9.712 9.081 0.631 RESID 152 (D): HA 4.497 4.497 4.671 -0.174 RESID 152 (D): CA 53.742 53.742 51.607 2.135 RESID 152 (D): CB 41.849 41.849 39.132 2.717 RESID 152 (D): H 9.462 9.462 8.189 1.273 RESID 153 (N): HA 4.769 4.769 4.860 -0.091 RESID 153 (N): CA 54.234 54.234 52.946 1.288 RESID 153 (N): CB 39.357 39.357 40.461 -1.104 RESID 153 (N): H 6.492 6.492 7.674 -1.182 RESID 154 (I): HA 5.415 5.415 4.639 0.776 RESID 154 (I): CA 59.877 59.877 59.339 0.538 RESID 154 (I): CB 42.210 42.210 41.712 0.498 RESID 154 (I): H 8.511 8.511 8.044 0.467 RESID 155 (V): HA 5.157 5.157 4.845 0.312 RESID 155 (V): CA 58.866 58.866 59.096 -0.230 RESID 155 (V): CB 33.792 33.792 35.272 -1.480 RESID 155 (V): H 9.101 9.101 9.097 0.004 RESID 156 (V): HA 5.124 5.124 4.455 0.669 RESID 156 (V): CA 60.974 60.974 61.703 -0.729 RESID 156 (V): CB 34.934 34.934 34.262 0.672 RESID 156 (V): H 8.085 8.085 7.651 0.434 RESID 157 (W): HA 5.583 5.583 5.024 0.559 RESID 157 (W): CA 54.349 54.349 55.479 -1.130 RESID 157 (W): CB 34.325 34.325 33.987 0.338 RESID 157 (W): H 10.217 10.217 9.196 1.021 RESID 158 (L): HA 5.203 5.203 4.700 0.503 RESID 158 (L): CA 50.440 50.440 51.254 -0.814 RESID 158 (L): CB 41.222 41.222 42.700 -1.478 RESID 158 (L): H 8.041 8.041 6.968 1.073 RESID 159 (P): HA 3.721 3.721 4.323 -0.602 RESID 159 (P): CA 64.052 64.052 63.586 0.466 RESID 159 (P): CB 32.708 32.708 30.659 2.049 RESID 160 (Q): HA 3.956 3.956 4.016 -0.060 RESID 160 (Q): CA 57.278 57.278 56.183 1.095 RESID 160 (Q): CB 28.404 28.404 30.185 -1.781 RESID 160 (Q): H 8.853 8.853 8.326 0.527 RESID 161 (Y): HA 4.709 4.709 4.528 0.181 RESID 161 (Y): CA 56.464 56.464 57.785 -1.321 RESID 161 (Y): CB 42.225 42.225 39.360 2.865 RESID 162 (N): HA 3.363 3.363 3.787 -0.424 RESID 162 (N): CA 54.803 54.803 54.195 0.608 RESID 162 (N): CB 35.926 35.926 36.523 -0.597 RESID 162 (N): H 7.555 7.555 7.788 -0.233 RESID 163 (I): HA 4.561 4.561 4.460 0.101 RESID 163 (I): CA 60.430 60.430 60.487 -0.057 RESID 163 (I): CB 41.735 41.735 38.993 2.742 RESID 163 (I): H 6.216 6.216 7.311 -1.095 RESID 164 (L): HA 5.357 5.357 5.161 0.196 RESID 164 (L): CA 52.736 52.736 54.111 -1.375 RESID 164 (L): CB 46.315 46.315 45.144 1.171 RESID 164 (L): H 8.933 8.933 8.058 0.875 RESID 165 (V): HA 4.299 4.299 4.653 -0.354 RESID 165 (V): CA 62.192 62.192 60.117 2.075 RESID 165 (V): CB 30.301 30.301 30.345 -0.044 RESID 165 (V): H 10.434 10.434 8.303 2.131 RESID 166 (G): CA 45.835 45.835 46.533 -0.698 RESID 166 (G): H 8.808 8.808 8.338 0.470 RESID 167 (G): CA 45.287 45.287 44.836 0.451 RESID 167 (G): H 7.777 7.777 7.568 0.209 RESID 168 (C): HA 4.461 4.461 4.397 0.064 RESID 168 (C): CA 63.031 63.031 60.676 2.355 RESID 168 (C): CB 29.612 29.612 26.126 3.486 RESID 168 (C): H 8.204 8.204 8.596 -0.392 RESID 169 (L): HA 3.972 3.972 4.510 -0.538 RESID 169 (L): CA 56.335 56.335 58.057 -1.722 RESID 169 (L): CB 44.130 44.130 42.410 1.720 RESID 169 (L): H 6.680 6.680 7.954 -1.274 RESID 170 (V): HA 4.419 4.419 4.102 0.317 RESID 170 (V): CA 61.204 61.204 61.573 -0.369 RESID 170 (V): CB 34.117 34.117 31.169 2.948 RESID 170 (V): H 7.781 7.781 7.587 0.194 RESID 171 (K): HA 4.781 4.781 4.583 0.198 RESID 171 (K): CA 52.404 52.404 55.001 -2.597 RESID 171 (K): CB 32.301 32.301 33.737 -1.436 RESID 171 (K): H 8.488 8.488 7.975 0.513 RESID 172 (S): HA 4.594 4.594 4.352 0.242 RESID 172 (S): CA 57.699 57.699 59.348 -1.649 RESID 172 (S): CB 64.263 64.263 64.135 0.128 RESID 172 (S): H 8.473 8.473 7.916 0.557 RESID 173 (T): HA 3.100 3.100 3.436 -0.336 RESID 173 (T): CA 64.804 64.804 64.793 0.011 RESID 173 (T): CB 68.111 68.111 68.596 -0.484 RESID 173 (T): H 8.275 8.275 8.648 -0.373 RESID 174 (S): HA 4.345 4.345 4.143 0.202 RESID 174 (S): CA 58.978 58.978 60.577 -1.599 RESID 174 (S): CB 63.409 63.409 63.176 0.233 RESID 174 (S): H 7.970 7.970 8.298 -0.328 RESID 175 (A): HA 4.539 4.539 4.389 0.150 RESID 175 (A): CA 52.727 52.727 52.574 0.153 RESID 175 (A): CB 19.661 19.661 19.779 -0.118 RESID 175 (A): H 7.814 7.814 7.151 0.663 RESID 176 (K): HA 4.610 4.610 4.586 0.024 RESID 176 (K): CA 55.117 55.117 56.828 -1.711 RESID 176 (K): CB 33.117 33.117 33.280 -0.163 RESID 176 (K): H 8.914 8.914 8.666 0.248 RESID 177 (D): HA 4.690 4.690 4.717 -0.027 RESID 177 (D): CA 52.828 52.828 53.407 -0.579 RESID 177 (D): CB 42.912 42.912 42.271 0.641 RESID 177 (D): H 7.867 7.867 7.690 0.177 RESID 178 (L): HA 4.029 4.029 4.277 -0.248 RESID 178 (L): CA 55.498 55.498 55.792 -0.294 RESID 178 (L): CB 42.242 42.242 42.335 -0.093 RESID 178 (L): H 8.333 8.333 8.618 -0.285 RESID 179 (G): CA 45.294 45.294 44.298 0.996 RESID 179 (G): H 8.715 8.715 7.681 1.034 RESID 180 (N): HA 4.676 4.676 4.605 0.071 RESID 180 (N): CA 53.729 53.729 53.717 0.012 RESID 180 (N): CB 38.246 38.246 38.541 -0.295 RESID 180 (N): H 8.855 8.855 8.372 0.483 RESID 181 (V): HA 4.751 4.751 4.507 0.244 RESID 181 (V): CA 60.486 60.486 62.110 -1.624 RESID 181 (V): CB 31.566 31.566 31.867 -0.301 RESID 181 (V): H 8.524 8.524 8.206 0.318 RESID 182 (A): HA 4.154 4.154 4.147 0.007 RESID 182 (A): CA 55.955 55.955 54.244 1.711 RESID 182 (A): CB 18.480 18.480 18.848 -0.367 RESID 182 (A): H 8.189 8.189 8.234 -0.045 RESID 183 (D): HA 4.920 4.920 4.773 0.147 RESID 183 (D): CA 52.898 52.898 53.449 -0.551 RESID 183 (D): CB 41.451 41.451 40.499 0.952 RESID 183 (D): H 8.082 8.082 8.562 -0.480 RESID 184 (A): HA 4.419 4.419 4.454 -0.035 RESID 184 (A): CA 51.222 51.222 51.335 -0.113 RESID 184 (A): CB 22.332 22.332 22.053 0.279 RESID 184 (A): H 7.058 7.058 7.202 -0.144 RESID 185 (Y): HA 4.646 4.646 4.808 -0.162 RESID 185 (Y): CA 56.712 56.712 57.480 -0.767 RESID 185 (Y): CB 38.371 38.371 37.627 0.744 RESID 185 (Y): H 8.844 8.844 8.864 -0.020 RESID 186 (V): HA 4.120 4.120 3.982 0.138 RESID 186 (V): CA 67.234 67.234 66.087 1.147 RESID 186 (V): CB 31.720 31.720 31.897 -0.177 RESID 186 (V): H 8.626 8.626 8.428 0.198 RESID 187 (N): HA 4.801 4.801 4.630 0.171 RESID 187 (N): CA 55.707 55.707 55.501 0.206 RESID 187 (N): CB 38.024 38.024 38.469 -0.445 RESID 187 (N): H 8.887 8.887 8.704 0.182 RESID 188 (E): HA 4.505 4.505 4.407 0.098 RESID 188 (E): CA 58.127 58.127 57.539 0.588 RESID 188 (E): CB 31.015 31.015 29.835 1.180 RESID 188 (E): H 7.957 7.957 7.582 0.375 RESID 189 (W): HA 4.712 4.712 4.531 0.181 RESID 189 (W): CA 59.561 59.561 60.480 -0.918 RESID 189 (W): CB 30.777 30.777 29.276 1.501 RESID 189 (W): H 8.065 8.065 8.874 -0.809 RESID 190 (S): HA 4.021 4.021 4.127 -0.106 RESID 190 (S): CA 62.020 62.020 62.151 -0.131 RESID 190 (S): CB 62.016 62.016 62.798 -0.782 RESID 190 (S): H 8.468 8.468 8.408 0.060 RESID 191 (T): HA 4.035 4.035 4.169 -0.134 RESID 191 (T): CA 66.332 66.332 66.074 0.258 RESID 191 (T): CB 68.522 68.522 68.901 -0.379 RESID 191 (T): H 7.580 7.580 7.702 -0.122 RESID 192 (S): HA 4.247 4.247 4.175 0.072 RESID 192 (S): CA 62.217 62.217 61.848 0.369 RESID 192 (S): CB 62.028 62.028 62.598 -0.570 RESID 192 (S): H 8.616 8.616 8.164 0.452 RESID 193 (I): HA 3.753 3.753 3.860 -0.107 RESID 193 (I): CA 64.397 64.397 64.228 0.169 RESID 193 (I): CB 35.777 35.777 36.816 -1.039 RESID 193 (I): H 8.172 8.172 8.501 -0.329 RESID 194 (E): HA 4.063 4.063 4.049 0.014 RESID 194 (E): CA 60.461 60.461 59.377 1.084 RESID 194 (E): CB 29.036 29.036 29.211 -0.175 RESID 194 (E): H 8.673 8.673 7.895 0.778 RESID 195 (N): HA 4.562 4.562 4.664 -0.102 RESID 195 (N): CA 55.659 55.659 55.900 -0.241 RESID 195 (N): CB 37.410 37.410 39.444 -2.034 RESID 195 (N): H 8.692 8.692 7.890 0.802 RESID 196 (V): HA 3.603 3.603 3.592 0.011 RESID 196 (V): CA 67.544 67.544 66.454 1.089 RESID 196 (V): CB 31.517 31.517 31.773 -0.255 RESID 196 (V): H 7.775 7.775 7.940 -0.165 RESID 197 (L): HA 4.012 4.012 4.196 -0.184 RESID 197 (L): CA 57.450 57.450 57.890 -0.440 RESID 197 (L): CB 42.363 42.363 41.172 1.191 RESID 197 (L): H 8.167 8.167 8.103 0.064 RESID 198 (K): HA 3.963 3.963 4.018 -0.055 RESID 198 (K): CA 58.050 58.050 57.947 0.103 RESID 198 (K): CB 33.234 33.234 32.005 1.229 RESID 198 (K): H 8.043 8.043 7.391 0.652 RESID 199 (R): HA 3.622 3.622 3.595 0.027 RESID 199 (R): CA 58.625 58.625 57.318 1.307 RESID 199 (R): CB 30.507 30.507 29.537 0.970 RESID 199 (R): H 7.119 7.119 7.434 -0.315 RESID 200 (Y): HA 4.439 4.439 4.369 0.070 RESID 200 (Y): CA 54.859 54.859 56.813 -1.954 RESID 200 (Y): CB 36.695 36.695 38.940 -2.245 RESID 200 (Y): H 7.276 7.276 7.280 -0.004 RESID 201 (R): HA 4.269 4.269 4.586 -0.317 RESID 201 (R): CA 57.139 57.139 55.627 1.512 RESID 201 (R): CB 30.719 30.719 30.501 0.218 RESID 201 (R): H 7.878 7.878 8.591 -0.713 RESID 202 (N): HA 4.990 4.990 4.934 0.056 RESID 202 (N): CA 52.524 52.524 52.870 -0.346 RESID 202 (N): CB 38.719 38.719 39.626 -0.907 RESID 202 (N): H 8.543 8.543 8.335 0.208 RESID 203 (I): HA 4.105 4.105 4.250 -0.145 RESID 203 (I): CA 62.847 62.847 63.586 -0.738 RESID 203 (I): CB 41.096 41.096 38.233 2.863 RESID 203 (I): H 8.291 8.291 8.080 0.211 RESID 204 (N): HA 5.132 5.132 4.773 0.359 RESID 204 (N): CA 54.513 54.513 53.911 0.602 RESID 204 (N): CB 39.761 39.761 41.163 -1.401 RESID 204 (N): H 9.450 9.450 8.932 0.518 RESID 205 (A): HA 5.051 5.051 4.789 0.262 RESID 205 (A): CA 51.456 51.456 51.763 -0.307 RESID 205 (A): CB 21.904 21.904 21.609 0.295 RESID 205 (A): H 7.439 7.439 7.566 -0.127 RESID 206 (V): HA 5.302 5.302 4.566 0.736 RESID 206 (V): CA 60.200 60.200 61.393 -1.193 RESID 206 (V): CB 34.559 34.559 33.407 1.152 RESID 206 (V): H 8.728 8.728 8.329 0.399 RESID 207 (V): HA 4.630 4.630 4.478 0.152 RESID 207 (V): CA 58.369 58.369 59.472 -1.103 RESID 207 (V): CB 33.700 33.700 32.061 1.639 RESID 207 (V): H 9.038 9.038 8.596 0.442 RESID 208 (P): HA 4.827 4.827 4.633 0.194 RESID 208 (P): CA 62.077 62.077 62.234 -0.157 RESID 208 (P): CB 32.734 32.734 32.649 0.085 RESID 209 (G): CA 47.753 47.753 45.427 2.326 RESID 209 (G): H 7.352 7.352 8.501 -1.149 RESID 210 (H): HA 4.493 4.493 4.868 -0.375 RESID 210 (H): CA 55.379 55.379 55.132 0.247 RESID 210 (H): CB 31.233 31.233 31.965 -0.732 RESID 210 (H): H 7.733 7.733 7.842 -0.109 RESID 211 (G): CA 43.749 43.749 45.323 -1.574 RESID 211 (G): H 9.424 9.424 8.693 0.731 RESID 212 (E): HA 4.250 4.250 4.396 -0.146 RESID 212 (E): CA 57.154 57.154 55.199 1.955 RESID 212 (E): CB 30.286 30.286 31.322 -1.036 RESID 212 (E): H 8.347 8.347 8.078 0.269 RESID 213 (V): HA 3.943 3.943 4.620 -0.677 RESID 213 (V): CA 64.058 64.058 61.880 2.178 RESID 213 (V): CB 32.179 32.179 32.173 0.006 RESID 213 (V): H 8.389 8.389 8.479 -0.090 RESID 214 (G): CA 45.688 45.688 45.567 0.121 RESID 214 (G): H 8.226 8.226 8.562 -0.336 RESID 215 (D): HA 4.913 4.913 4.687 0.226 RESID 215 (D): CA 52.726 52.726 52.817 -0.091 RESID 215 (D): CB 41.601 41.601 42.465 -0.864 RESID 215 (D): H 8.448 8.448 7.650 0.798 RESID 216 (K): HA 3.996 3.996 4.094 -0.098 RESID 216 (K): CA 59.964 59.964 58.876 1.088 RESID 216 (K): CB 32.526 32.526 32.393 0.133 RESID 216 (K): H 8.721 8.721 8.830 -0.109 RESID 217 (G): CA 47.213 47.213 46.992 0.221 RESID 217 (G): H 9.322 9.322 8.102 1.220 RESID 218 (L): HA 4.324 4.324 3.954 0.370 RESID 218 (L): CA 59.510 59.510 57.576 1.934 RESID 218 (L): CB 41.443 41.443 41.593 -0.150 RESID 218 (L): H 8.558 8.558 8.021 0.537 RESID 219 (L): HA 4.090 4.090 4.075 0.015 RESID 219 (L): CA 59.777 59.777 58.398 1.379 RESID 219 (L): CB 40.352 40.352 41.567 -1.215 RESID 219 (L): H 8.046 8.046 7.625 0.421 RESID 220 (L): HA 4.113 4.113 3.911 0.202 RESID 220 (L): CA 57.987 57.987 57.880 0.107 RESID 220 (L): CB 40.157 40.157 41.355 -1.198 RESID 220 (L): H 7.055 7.055 7.206 -0.151 RESID 221 (H): HA 4.519 4.519 4.196 0.323 RESID 221 (H): CA 58.962 58.962 59.815 -0.853 RESID 221 (H): CB 30.178 30.178 30.003 0.175 RESID 221 (H): H 8.837 8.837 8.572 0.265 RESID 222 (T): HA 4.479 4.479 3.719 0.760 RESID 222 (T): CA 68.781 68.781 66.988 1.793 RESID 222 (T): CB 68.705 68.705 68.675 0.030 RESID 222 (T): H 7.730 7.730 8.110 -0.380 RESID 223 (L): HA 3.943 3.943 3.789 0.154 RESID 223 (L): CA 58.362 58.362 58.175 0.187 RESID 223 (L): CB 41.393 41.393 41.137 0.256 RESID 223 (L): H 7.548 7.548 7.496 0.052 RESID 224 (D): HA 4.376 4.376 4.321 0.055 RESID 224 (D): CA 57.584 57.584 56.880 0.704 RESID 224 (D): CB 40.297 40.297 40.412 -0.115 RESID 224 (D): H 7.728 7.728 7.563 0.165 RESID 225 (L): HA 3.987 3.987 3.993 -0.006 RESID 225 (L): CA 56.306 56.306 56.531 -0.225 RESID 225 (L): CB 42.213 42.213 41.805 0.408 RESID 225 (L): H 7.474 7.474 7.131 0.343 RESID 226 (L): HA 4.044 4.044 4.122 -0.078 RESID 226 (L): CA 55.298 55.298 56.069 -0.771 RESID 226 (L): CB 43.788 43.788 42.463 1.325 RESID 226 (L): H 7.090 7.090 7.386 -0.296 N HA C CA CB H RESID 4 (V): ----- 0.026 ----- -0.468 ----- -0.030 RESID 5 (E): ----- -0.335 ----- 0.044 0.805 ----- RESID 6 (K): ----- -0.218 ----- 0.330 -2.333 0.399 RESID 7 (T): ----- -0.472 ----- 2.399 -1.499 0.194 RESID 8 (V): ----- 1.232 ----- -1.596 3.042 -0.394 RESID 9 (I): ----- 0.148 ----- 0.331 1.838 0.956 RESID 10 (K): ----- 0.405 ----- -0.032 0.988 0.383 RESID 11 (N): ----- -0.110 ----- -0.482 -3.821 0.276 RESID 12 (E): ----- -0.001 ----- 1.160 0.102 0.109 RESID 13 (T): ----- 0.045 ----- -0.826 -0.173 -0.229 RESID 14 (G): ----- ----- ----- 1.354 ----- -0.164 RESID 15 (T): ----- 0.164 ----- -2.635 0.738 0.402 RESID 16 (I): ----- -0.161 ----- 1.925 -0.359 0.124 RESID 17 (S): ----- 0.409 ----- -1.589 0.724 0.725 RESID 18 (I): ----- 0.607 ----- 0.072 -1.493 0.540 RESID 19 (S): ----- 1.299 ----- -1.323 0.421 0.742 RESID 20 (Q): ----- 0.790 ----- 2.087 0.935 0.400 RESID 21 (L): ----- 0.173 ----- 0.621 -0.133 0.193 RESID 22 (N): ----- -0.319 ----- -0.326 -0.102 0.261 RESID 23 (K): ----- -0.027 ----- 0.059 1.195 ----- RESID 24 (N): ----- 0.415 ----- -0.009 1.252 0.230 RESID 25 (V): ----- 0.551 ----- -0.226 2.063 0.806 RESID 26 (W): ----- 0.034 ----- -0.130 -2.713 0.397 RESID 27 (V): ----- 0.213 ----- 0.400 0.865 1.271 RESID 28 (H): ----- 0.177 ----- 0.305 1.007 -0.172 RESID 29 (T): ----- 1.274 ----- -0.157 1.749 0.702 RESID 30 (E): ----- 0.404 ----- 1.084 ----- 0.625 RESID 31 (L): ----- -0.366 ----- 0.148 -3.295 0.746 RESID 32 (G): ----- ----- ----- -1.853 ----- 0.426 RESID 33 (S): ----- 0.366 ----- -1.743 0.352 -0.938 RESID 34 (F): ----- 0.031 ----- 0.223 1.709 0.464 RESID 35 (N): ----- -0.334 ----- 1.027 -1.604 ----- RESID 36 (G): ----- ----- ----- 0.782 ----- 0.791 RESID 37 (E): ----- 0.177 ----- -0.994 -0.185 0.085 RESID 38 (A): ----- 0.390 ----- -1.268 -0.153 -0.113 RESID 39 (V): ----- 0.154 ----- 0.904 -0.489 0.028 RESID 40 (P): ----- 0.552 ----- -0.565 -0.360 ----- RESID 41 (S): ----- 0.064 ----- 1.820 1.231 0.237 RESID 42 (N): ----- 1.805 ----- -2.477 3.812 0.199 RESID 43 (G): ----- ----- ----- -0.763 ----- 0.554 RESID 44 (L): ----- 0.566 ----- -1.960 3.071 0.917 RESID 45 (V): ----- -0.492 ----- 1.426 -0.494 1.047 RESID 46 (L): ----- 0.363 ----- -0.541 -0.942 0.597 RESID 47 (N): ----- 0.143 ----- 0.372 0.807 0.567 RESID 48 (T): ----- 0.891 ----- -1.994 1.826 0.021 RESID 49 (S): ----- -0.193 ----- 2.361 0.103 ----- RESID 50 (K): ----- 0.295 ----- -0.742 -0.413 0.737 RESID 51 (G): ----- ----- ----- 0.235 ----- -0.148 RESID 52 (L): ----- 0.729 ----- -2.022 1.662 1.235 RESID 53 (V): ----- 0.222 ----- -1.280 -0.933 0.680 RESID 54 (L): ----- 0.563 ----- -0.684 -0.524 -0.543 RESID 55 (V): ----- 0.521 ----- -0.388 -0.802 0.713 RESID 56 (D): ----- -0.092 ----- 5.193 -0.345 1.670 RESID 57 (S): ----- -0.150 ----- -4.054 1.918 0.240 RESID 58 (S): ----- -0.472 ----- 0.130 -1.586 -0.646 RESID 59 (W): ----- -0.476 ----- -1.853 0.820 -1.215 RESID 60 (D): ----- -0.520 ----- -0.577 -2.138 -0.215 RESID 61 (D): ----- 0.197 ----- 2.020 1.432 0.259 RESID 62 (K): ----- -0.087 ----- 1.838 -0.506 0.446 RESID 63 (L): ----- -0.111 ----- 0.560 1.103 1.858 RESID 64 (T): ----- 0.328 ----- 1.657 0.023 -0.614 RESID 65 (K): ----- -0.279 ----- 1.224 0.136 1.013 RESID 66 (E): ----- -0.166 ----- 2.627 -0.468 -0.209 RESID 67 (L): ----- -0.296 ----- 2.312 -1.948 0.974 RESID 68 (I): ----- -0.165 ----- -0.115 0.027 -0.103 RESID 69 (E): ----- -0.014 ----- ----- ----- 0.520 RESID 70 (M): ----- -0.111 ----- 0.608 0.371 1.082 RESID 71 (V): ----- 0.337 ----- -0.238 -0.104 1.232 RESID 72 (E): ----- -0.060 ----- 3.780 0.798 0.927 RESID 73 (K): ----- -0.244 ----- 1.641 -1.713 -0.154 RESID 74 (K): ----- -0.413 ----- 1.412 -1.062 ----- RESID 75 (F): ----- 0.076 ----- 1.579 0.843 0.997 RESID 76 (Q): ----- 0.020 ----- -0.110 -0.141 -0.472 RESID 77 (K): ----- 0.065 ----- 0.346 0.642 -0.641 RESID 78 (R): ----- -0.089 ----- -0.039 -0.037 -0.178 RESID 79 (V): ----- 0.531 ----- -1.146 -0.490 0.985 RESID 80 (T): ----- 0.094 ----- 1.811 -0.798 0.525 RESID 81 (D): ----- 0.746 ----- -1.008 3.489 -0.405 RESID 82 (V): ----- 0.686 ----- -1.506 2.708 0.240 RESID 83 (I): ----- 0.358 ----- -0.799 2.828 -0.175 RESID 84 (I): ----- 0.590 ----- -0.245 -0.493 -0.111 RESID 85 (T): ----- 0.118 ----- 0.798 0.041 2.344 RESID 86 (H): ----- -0.223 ----- 5.083 -3.886 -0.276 RESID 87 (A): ----- 0.165 ----- -0.021 -0.933 0.623 RESID 88 (H): ----- 0.729 ----- -2.177 1.487 -1.239 RESID 89 (A): ----- -0.563 ----- 0.562 0.680 0.073 RESID 90 (D): ----- -1.751 ----- 2.446 -3.615 -0.301 RESID 91 (R): ----- -0.556 ----- -2.347 ----- -1.111 RESID 92 (I): ----- -0.716 ----- 1.058 5.754 -0.492 RESID 93 (G): ----- ----- ----- -0.421 ----- 0.594 RESID 94 (G): ----- ----- ----- 0.874 ----- -0.601 RESID 95 (I): ----- 0.234 ----- -0.541 -0.162 -0.051 RESID 96 (K): ----- -0.139 ----- 2.264 -0.111 0.851 RESID 97 (T): ----- -0.220 ----- 1.446 -0.215 0.319 RESID 98 (L): ----- -0.084 ----- -0.089 -1.571 -0.714 RESID 99 (K): ----- -0.090 ----- 1.140 -0.520 0.930 RESID 100 (E): ----- -0.116 ----- 0.859 -0.293 0.770 RESID 101 (R): ----- 0.078 ----- -1.542 0.062 -1.005 RESID 102 (G): ----- ----- ----- 1.637 ----- 0.030 RESID 103 (I): ----- -0.319 ----- 0.100 0.105 0.906 RESID 104 (K): ----- -0.368 ----- 2.745 -0.564 -0.827 RESID 105 (A): ----- 0.224 ----- -0.967 -0.943 -0.042 RESID 106 (H): ----- 0.681 ----- -1.196 -0.763 1.328 RESID 107 (S): ----- 0.331 ----- 1.193 2.266 0.288 RESID 108 (T): ----- 0.434 ----- -0.147 1.016 1.580 RESID 109 (A): ----- -0.005 ----- 1.034 -0.736 0.162 RESID 110 (L): ----- 0.206 ----- 0.207 -0.913 0.296 RESID 111 (T): ----- -0.020 ----- -0.422 -0.675 0.415 RESID 112 (A): ----- -0.434 ----- 1.485 -0.966 -0.141 RESID 113 (E): ----- 0.035 ----- -0.145 0.159 0.377 RESID 114 (L): ----- -0.067 ----- 1.048 -0.782 0.926 RESID 115 (A): ----- -0.017 ----- 0.982 0.179 1.326 RESID 116 (K): ----- 0.302 ----- 0.604 0.465 -0.187 RESID 117 (K): ----- ----- ----- ----- 0.354 0.559 RESID 118 (N): ----- 0.168 ----- -0.981 -1.224 -0.179 RESID 119 (G): ----- ----- ----- 1.149 ----- -0.086 RESID 120 (Y): ----- 0.505 ----- -1.363 1.659 1.064 RESID 121 (E): ----- -0.215 ----- 1.228 0.228 -0.891 RESID 122 (E): ----- 0.233 ----- -1.126 1.809 0.203 RESID 123 (P): ----- 0.301 ----- -0.691 -1.536 ----- RESID 124 (L): ----- -0.026 ----- 1.351 2.363 0.550 RESID 125 (G): ----- ----- ----- 1.722 ----- -0.490 RESID 126 (D): ----- -0.342 ----- 0.270 -1.358 1.634 RESID 127 (L): ----- -0.249 ----- 1.165 -4.545 0.799 RESID 128 (Q): ----- -0.086 ----- -0.927 -0.715 -0.218 RESID 129 (T): ----- 0.474 ----- 3.629 -1.325 -0.071 RESID 130 (V): ----- 0.882 ----- 0.257 2.349 -0.582 RESID 131 (T): ----- 0.245 ----- 1.012 1.782 -0.066 RESID 132 (N): ----- 0.718 ----- -0.369 2.582 0.312 RESID 133 (L): ----- 0.183 ----- -0.959 2.864 1.411 RESID 134 (K): ----- 0.423 ----- -0.199 0.530 0.399 RESID 135 (F): ----- 0.203 ----- -0.627 1.019 1.473 RESID 136 (G): ----- ----- ----- 1.865 ----- 0.051 RESID 137 (N): ----- 0.450 ----- -0.975 0.224 ----- RESID 138 (M): ----- 0.289 ----- 0.075 -3.129 0.430 RESID 139 (K): ----- 0.148 ----- 0.862 0.549 -0.368 RESID 140 (V): ----- -0.115 ----- 1.011 0.524 0.003 RESID 141 (E): ----- 0.880 ----- -0.909 0.648 0.347 RESID 142 (T): ----- 0.605 ----- -1.811 -0.911 1.291 RESID 143 (F): ----- 1.334 ----- -3.283 0.618 ----- RESID 144 (Y): ----- 0.359 ----- -0.224 -0.677 0.933 RESID 145 (P): ----- -0.484 ----- -0.755 -0.055 ----- RESID 146 (G): ----- ----- ----- -0.701 ----- ----- RESID 147 (K): ----- -0.284 ----- 0.519 1.467 -0.200 RESID 148 (G): ----- ----- ----- 1.946 ----- 0.123 RESID 149 (H): ----- -0.685 ----- 1.067 -2.816 -0.979 RESID 150 (T): ----- -0.006 ----- 0.203 1.150 0.352 RESID 151 (E): ----- -0.417 ----- -1.390 0.826 0.631 RESID 152 (D): ----- -0.174 ----- 2.135 2.717 1.273 RESID 153 (N): ----- -0.091 ----- 1.288 -1.104 -1.182 RESID 154 (I): ----- 0.776 ----- 0.538 0.498 0.467 RESID 155 (V): ----- 0.312 ----- -0.230 -1.480 0.004 RESID 156 (V): ----- 0.669 ----- -0.729 0.672 0.434 RESID 157 (W): ----- 0.559 ----- -1.130 0.338 1.021 RESID 158 (L): ----- 0.503 ----- -0.814 -1.478 1.073 RESID 159 (P): ----- -0.602 ----- 0.466 2.049 ----- RESID 160 (Q): ----- -0.060 ----- 1.095 -1.781 0.527 RESID 161 (Y): ----- 0.181 ----- -1.321 2.865 ----- RESID 162 (N): ----- -0.424 ----- 0.608 -0.597 -0.233 RESID 163 (I): ----- 0.101 ----- -0.057 2.742 -1.095 RESID 164 (L): ----- 0.196 ----- -1.375 1.171 0.875 RESID 165 (V): ----- -0.354 ----- 2.075 -0.044 2.131 RESID 166 (G): ----- ----- ----- -0.698 ----- 0.470 RESID 167 (G): ----- ----- ----- 0.451 ----- 0.209 RESID 168 (C): ----- 0.064 ----- 2.355 3.486 -0.392 RESID 169 (L): ----- -0.538 ----- -1.722 1.720 -1.274 RESID 170 (V): ----- 0.317 ----- -0.369 2.948 0.194 RESID 171 (K): ----- 0.198 ----- -2.597 -1.436 0.513 RESID 172 (S): ----- 0.242 ----- -1.649 0.128 0.557 RESID 173 (T): ----- -0.336 ----- 0.011 -0.484 -0.373 RESID 174 (S): ----- 0.202 ----- -1.599 0.233 -0.328 RESID 175 (A): ----- 0.150 ----- 0.153 -0.118 0.663 RESID 176 (K): ----- 0.024 ----- -1.711 -0.163 0.248 RESID 177 (D): ----- -0.027 ----- -0.579 0.641 0.177 RESID 178 (L): ----- -0.248 ----- -0.294 -0.093 -0.285 RESID 179 (G): ----- ----- ----- 0.996 ----- 1.034 RESID 180 (N): ----- 0.071 ----- 0.012 -0.295 0.483 RESID 181 (V): ----- 0.244 ----- -1.624 -0.301 0.318 RESID 182 (A): ----- 0.007 ----- 1.711 -0.367 -0.045 RESID 183 (D): ----- 0.147 ----- -0.551 0.952 -0.480 RESID 184 (A): ----- -0.035 ----- -0.113 0.279 -0.144 RESID 185 (Y): ----- -0.162 ----- -0.767 0.744 -0.020 RESID 186 (V): ----- 0.138 ----- 1.147 -0.177 0.198 RESID 187 (N): ----- 0.171 ----- 0.206 -0.445 0.182 RESID 188 (E): ----- 0.098 ----- 0.588 1.180 0.375 RESID 189 (W): ----- 0.181 ----- -0.918 1.501 -0.809 RESID 190 (S): ----- -0.106 ----- -0.131 -0.782 0.060 RESID 191 (T): ----- -0.134 ----- 0.258 -0.379 -0.122 RESID 192 (S): ----- 0.072 ----- 0.369 -0.570 0.452 RESID 193 (I): ----- -0.107 ----- 0.169 -1.039 -0.329 RESID 194 (E): ----- 0.014 ----- 1.084 -0.175 0.778 RESID 195 (N): ----- -0.102 ----- -0.241 -2.034 0.802 RESID 196 (V): ----- 0.011 ----- 1.089 -0.255 -0.165 RESID 197 (L): ----- -0.184 ----- -0.440 1.191 0.064 RESID 198 (K): ----- -0.055 ----- 0.103 1.229 0.652 RESID 199 (R): ----- 0.027 ----- 1.307 0.970 -0.315 RESID 200 (Y): ----- 0.070 ----- -1.954 -2.245 -0.004 RESID 201 (R): ----- -0.317 ----- 1.512 0.218 -0.713 RESID 202 (N): ----- 0.056 ----- -0.346 -0.907 0.208 RESID 203 (I): ----- -0.145 ----- -0.738 2.863 0.211 RESID 204 (N): ----- 0.359 ----- 0.602 -1.401 0.518 RESID 205 (A): ----- 0.262 ----- -0.307 0.295 -0.127 RESID 206 (V): ----- 0.736 ----- -1.193 1.152 0.399 RESID 207 (V): ----- 0.152 ----- -1.103 1.639 0.442 RESID 208 (P): ----- 0.194 ----- -0.157 0.085 ----- RESID 209 (G): ----- ----- ----- 2.326 ----- -1.149 RESID 210 (H): ----- -0.375 ----- 0.247 -0.732 -0.109 RESID 211 (G): ----- ----- ----- -1.574 ----- 0.731 RESID 212 (E): ----- -0.146 ----- 1.955 -1.036 0.269 RESID 213 (V): ----- -0.677 ----- 2.178 0.006 -0.090 RESID 214 (G): ----- ----- ----- 0.121 ----- -0.336 RESID 215 (D): ----- 0.226 ----- -0.091 -0.864 0.798 RESID 216 (K): ----- -0.098 ----- 1.088 0.133 -0.109 RESID 217 (G): ----- ----- ----- 0.221 ----- 1.220 RESID 218 (L): ----- 0.370 ----- 1.934 -0.150 0.537 RESID 219 (L): ----- 0.015 ----- 1.379 -1.215 0.421 RESID 220 (L): ----- 0.202 ----- 0.107 -1.198 -0.151 RESID 221 (H): ----- 0.323 ----- -0.853 0.175 0.265 RESID 222 (T): ----- 0.760 ----- 1.793 0.030 -0.380 RESID 223 (L): ----- 0.154 ----- 0.187 0.256 0.052 RESID 224 (D): ----- 0.055 ----- 0.704 -0.115 0.165 RESID 225 (L): ----- -0.006 ----- -0.225 0.408 0.343 RESID 226 (L): ----- -0.078 ----- -0.771 1.325 -0.296 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 243 Average Difference: -0.095 +/- 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: 1.366 ppm Count: 222 Average Difference: -0.157 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 199 Average Difference: -0.141 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 210 Average Difference: -0.253 +/- 0.641 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.592 -0.187 RESID 3 (K): CA 56.151 56.151 55.946 0.205 RESID 3 (K): H 8.477 8.477 8.563 -0.086 RESID 4 (V): HA 4.189 4.189 4.610 -0.421 RESID 4 (V): CA 62.161 62.161 60.761 1.400 RESID 4 (V): H 8.249 8.249 8.259 -0.010 RESID 5 (E): HA 4.400 4.400 4.603 -0.203 RESID 5 (E): CA 56.208 56.208 55.995 0.213 RESID 5 (E): CB 30.651 30.651 29.233 1.418 RESID 6 (K): HA 4.461 4.461 4.734 -0.273 RESID 6 (K): CA 56.066 56.066 55.749 0.317 RESID 6 (K): CB 33.256 33.256 34.724 -1.468 RESID 6 (K): H 8.391 8.391 8.352 0.039 RESID 7 (T): HA 4.325 4.325 4.767 -0.442 RESID 7 (T): CA 63.394 63.394 61.033 2.361 RESID 7 (T): CB 69.625 69.625 71.188 -1.563 RESID 7 (T): H 8.378 8.378 8.297 0.081 RESID 8 (V): HA 5.177 5.177 3.999 1.178 RESID 8 (V): CA 61.341 61.341 63.152 -1.811 RESID 8 (V): CB 34.907 34.907 31.719 3.188 RESID 8 (V): H 8.160 8.160 8.647 -0.487 RESID 9 (I): HA 4.512 4.512 4.342 0.170 RESID 9 (I): CA 60.353 60.353 59.798 0.555 RESID 9 (I): CB 40.270 40.270 38.524 1.746 RESID 9 (I): H 9.317 9.317 8.433 0.884 RESID 10 (K): HA 5.603 5.603 5.130 0.473 RESID 10 (K): CA 54.527 54.527 54.559 -0.032 RESID 10 (K): CB 37.068 37.068 36.221 0.847 RESID 10 (K): H 8.585 8.585 8.216 0.369 RESID 11 (N): HA 4.827 4.827 4.906 -0.079 RESID 11 (N): CA 51.781 51.781 52.121 -0.340 RESID 11 (N): CB 37.655 37.655 40.905 -3.250 RESID 11 (N): H 8.480 8.480 8.135 0.345 RESID 12 (E): HA 4.097 4.097 4.087 0.010 RESID 12 (E): CA 60.285 60.285 59.222 1.063 RESID 12 (E): CB 29.696 29.696 29.337 0.359 RESID 12 (E): H 8.954 8.954 8.946 0.008 RESID 13 (T): HA 4.349 4.349 4.300 0.049 RESID 13 (T): CA 61.505 61.505 62.349 -0.844 RESID 13 (T): CB 69.555 69.555 69.573 -0.018 RESID 13 (T): H 7.458 7.458 7.780 -0.322 RESID 14 (G): CA 46.221 46.221 44.959 1.262 RESID 14 (G): H 7.697 7.697 7.963 -0.266 RESID 15 (T): HA 4.224 4.224 4.066 0.158 RESID 15 (T): CA 63.060 63.060 65.562 -2.502 RESID 15 (T): CB 70.027 70.027 69.333 0.694 RESID 15 (T): H 8.184 8.184 7.824 0.360 RESID 16 (I): HA 5.043 5.043 5.020 0.023 RESID 16 (I): CA 61.327 61.327 59.518 1.809 RESID 16 (I): CB 41.857 41.857 41.801 0.056 RESID 16 (I): H 7.896 7.896 7.824 0.072 RESID 17 (S): HA 5.620 5.620 5.341 0.279 RESID 17 (S): CA 56.386 56.386 57.500 -1.114 RESID 17 (S): CB 66.695 66.695 65.953 0.742 RESID 17 (S): H 9.189 9.189 8.341 0.848 RESID 18 (I): HA 5.915 5.915 5.227 0.688 RESID 18 (I): CA 59.398 59.398 59.428 -0.030 RESID 18 (I): CB 40.734 40.734 42.605 -1.871 RESID 18 (I): H 9.456 9.456 8.871 0.585 RESID 19 (S): HA 5.696 5.696 4.413 1.283 RESID 19 (S): CA 56.332 56.332 57.293 -0.961 RESID 19 (S): CB 65.676 65.676 65.038 0.638 RESID 19 (S): H 9.407 9.407 8.664 0.743 RESID 20 (Q): HA 2.930 2.930 2.085 0.845 RESID 20 (Q): CA 58.384 58.384 55.771 2.613 RESID 20 (Q): CB 29.037 29.037 28.163 0.875 RESID 20 (Q): H 8.378 8.378 8.055 0.323 RESID 21 (L): HA 4.521 4.521 4.289 0.232 RESID 21 (L): CA 56.288 56.288 54.509 1.779 RESID 21 (L): CB 42.822 42.822 43.123 -0.301 RESID 21 (L): H 8.653 8.653 8.310 0.343 RESID 22 (N): HA 4.484 4.484 4.849 -0.365 RESID 22 (N): CA 52.416 52.416 52.001 0.415 RESID 22 (N): CB 39.386 39.386 40.597 -1.211 RESID 22 (N): H 8.300 8.300 8.089 0.211 RESID 23 (K): HA 3.998 3.998 4.088 -0.090 RESID 23 (K): CA 60.115 60.115 59.357 0.758 RESID 23 (K): CB 32.364 32.364 32.650 -0.286 RESID 24 (N): HA 5.214 5.214 5.180 0.034 RESID 24 (N): CA 54.183 54.183 51.913 2.270 RESID 24 (N): CB 40.607 40.607 39.115 1.492 RESID 24 (N): H 8.401 8.401 8.227 0.174 RESID 25 (V): HA 4.889 4.889 4.623 0.266 RESID 25 (V): CA 62.557 62.557 60.847 1.710 RESID 25 (V): CB 33.866 33.866 32.729 1.137 RESID 25 (V): H 7.683 7.683 7.064 0.619 RESID 26 (W): HA 5.391 5.391 5.432 -0.041 RESID 26 (W): CA 55.442 55.442 55.583 -0.141 RESID 26 (W): CB 31.048 31.048 34.160 -3.112 RESID 26 (W): H 9.543 9.543 9.242 0.301 RESID 27 (V): HA 4.849 4.849 4.614 0.235 RESID 27 (V): CA 61.778 61.778 61.161 0.617 RESID 27 (V): CB 34.214 34.214 33.315 0.899 RESID 27 (V): H 9.990 9.990 8.875 1.115 RESID 28 (H): HA 5.792 5.792 5.699 0.093 RESID 28 (H): CA 53.735 53.735 53.474 0.261 RESID 28 (H): CB 32.822 32.822 32.273 0.549 RESID 28 (H): H 8.539 8.539 7.686 0.853 RESID 29 (T): HA 6.150 6.150 5.176 0.974 RESID 29 (T): CA 61.191 61.191 61.143 0.048 RESID 29 (T): CB 72.886 72.886 70.809 2.077 RESID 29 (T): H 9.426 9.426 8.759 0.667 RESID 30 (E): HA 6.002 6.002 5.614 0.388 RESID 30 (E): CA 54.716 54.716 53.671 1.045 RESID 30 (E): H 8.932 8.932 8.547 0.385 RESID 31 (L): HA 4.670 4.670 4.968 -0.298 RESID 31 (L): CA 53.856 53.856 54.406 -0.550 RESID 31 (L): CB 42.507 42.507 46.030 -3.523 RESID 31 (L): H 8.724 8.724 8.052 0.672 RESID 32 (G): CA 42.653 42.653 44.372 -1.719 RESID 32 (G): H 8.197 8.197 7.842 0.355 RESID 33 (S): HA 4.927 4.927 4.698 0.229 RESID 33 (S): CA 56.653 56.653 57.853 -1.200 RESID 33 (S): CB 63.986 63.986 63.906 0.080 RESID 33 (S): H 7.519 7.519 8.388 -0.869 RESID 34 (F): HA 4.730 4.730 4.763 -0.033 RESID 34 (F): CA 57.640 57.640 57.645 -0.005 RESID 34 (F): CB 41.378 41.378 39.630 1.748 RESID 34 (F): H 8.754 8.754 7.945 0.809 RESID 35 (N): HA 4.270 4.270 4.583 -0.313 RESID 35 (N): CA 53.816 53.816 52.899 0.917 RESID 35 (N): CB 37.514 37.514 39.139 -1.625 RESID 36 (G): CA 45.483 45.483 44.711 0.772 RESID 36 (G): H 8.494 8.494 7.720 0.774 RESID 37 (E): HA 4.624 4.624 4.426 0.198 RESID 37 (E): CA 54.568 54.568 55.220 -0.652 RESID 37 (E): CB 32.392 32.392 31.988 0.404 RESID 37 (E): H 7.754 7.754 7.743 0.011 RESID 38 (A): HA 4.914 4.914 4.316 0.598 RESID 38 (A): CA 51.302 51.302 52.984 -1.682 RESID 38 (A): CB 19.199 19.199 19.212 -0.013 RESID 38 (A): H 8.453 8.453 8.521 -0.068 RESID 39 (V): HA 4.789 4.789 4.493 0.296 RESID 39 (V): CA 58.905 58.905 58.348 0.557 RESID 39 (V): CB 34.860 34.860 34.794 0.066 RESID 39 (V): H 8.447 8.447 8.125 0.322 RESID 40 (P): HA 5.799 5.799 5.377 0.422 RESID 40 (P): CA 62.313 62.313 62.425 -0.112 RESID 40 (P): CB 32.383 32.383 32.508 -0.125 RESID 41 (S): HA 4.786 4.786 4.916 -0.130 RESID 41 (S): CA 57.995 57.995 56.331 1.664 RESID 41 (S): CB 65.219 65.219 65.402 -0.183 RESID 41 (S): H 9.150 9.150 8.841 0.309 RESID 42 (N): HA 6.324 6.324 4.677 1.647 RESID 42 (N): CA 51.229 51.229 53.058 -1.829 RESID 42 (N): CB 42.875 42.875 39.412 3.463 RESID 42 (N): H 8.497 8.497 8.485 0.012 RESID 43 (G): CA 44.119 44.119 44.900 -0.781 RESID 43 (G): H 8.680 8.680 8.174 0.506 RESID 44 (L): HA 5.738 5.738 5.318 0.420 RESID 44 (L): CA 53.088 53.088 54.373 -1.285 RESID 44 (L): CB 49.706 49.706 46.741 2.965 RESID 44 (L): H 9.087 9.087 8.032 1.055 RESID 45 (V): HA 4.574 4.574 5.027 -0.453 RESID 45 (V): CA 62.195 62.195 60.725 1.470 RESID 45 (V): CB 34.244 34.244 34.453 -0.209 RESID 45 (V): H 10.055 10.055 8.870 1.185 RESID 46 (L): HA 5.150 5.150 4.868 0.282 RESID 46 (L): CA 52.895 52.895 53.258 -0.363 RESID 46 (L): CB 42.210 42.210 42.421 -0.211 RESID 46 (L): H 9.551 9.551 8.840 0.711 RESID 47 (N): HA 4.692 4.692 4.427 0.265 RESID 47 (N): CA 52.184 52.184 51.854 0.330 RESID 47 (N): CB 37.987 37.987 37.406 0.581 RESID 47 (N): H 8.851 8.851 8.427 0.424 RESID 48 (T): HA 5.213 5.213 4.119 1.094 RESID 48 (T): CA 60.090 60.090 61.758 -1.668 RESID 48 (T): CB 71.958 71.958 69.819 2.139 RESID 48 (T): H 7.355 7.355 7.348 0.007 RESID 49 (S): HA 4.309 4.309 4.514 -0.205 RESID 49 (S): CA 60.304 60.304 58.832 1.472 RESID 49 (S): CB 62.910 62.910 61.824 1.086 RESID 50 (K): HA 4.717 4.717 4.475 0.242 RESID 50 (K): CA 54.915 54.915 55.732 -0.817 RESID 50 (K): CB 33.337 33.337 33.966 -0.629 RESID 50 (K): H 8.146 8.146 7.275 0.871 RESID 51 (G): CA 44.595 44.595 44.414 0.181 RESID 51 (G): H 7.324 7.324 7.441 -0.117 RESID 52 (L): HA 5.201 5.201 4.388 0.813 RESID 52 (L): CA 53.686 53.686 55.269 -1.583 RESID 52 (L): CB 44.123 44.123 42.410 1.713 RESID 52 (L): H 9.021 9.021 8.154 0.867 RESID 53 (V): HA 4.881 4.881 4.592 0.289 RESID 53 (V): CA 59.764 59.764 60.556 -0.792 RESID 53 (V): CB 34.605 34.605 35.186 -0.581 RESID 53 (V): H 8.604 8.604 7.780 0.824 RESID 54 (L): HA 5.663 5.663 5.076 0.587 RESID 54 (L): CA 52.640 52.640 53.370 -0.730 RESID 54 (L): CB 43.750 43.750 43.676 0.074 RESID 54 (L): H 8.580 8.580 8.765 -0.185 RESID 55 (V): HA 4.390 4.390 3.808 0.582 RESID 55 (V): CA 64.123 64.123 64.641 -0.518 RESID 55 (V): CB 31.141 31.141 31.917 -0.776 RESID 55 (V): H 9.383 9.383 8.642 0.741 RESID 56 (D): HA 4.671 4.671 4.759 -0.088 RESID 56 (D): CA 58.477 58.477 52.974 5.503 RESID 56 (D): CB 41.676 41.676 43.025 -1.349 RESID 56 (D): H 9.295 9.295 7.557 1.738 RESID 57 (S): HA 4.403 4.403 4.544 -0.141 RESID 57 (S): CA 55.002 55.002 58.363 -3.361 RESID 57 (S): CB 65.986 65.986 64.317 1.669 RESID 57 (S): H 8.292 8.292 8.015 0.277 RESID 58 (S): HA 4.451 4.451 4.728 -0.277 RESID 58 (S): CA 57.535 57.535 57.016 0.519 RESID 58 (S): CB 64.055 64.055 64.313 -0.258 RESID 58 (S): H 7.694 7.694 8.430 -0.736 RESID 59 (W): HA 4.256 4.256 4.864 -0.608 RESID 59 (W): CA 58.455 58.455 59.801 -1.346 RESID 59 (W): CB 31.091 31.091 30.190 0.901 RESID 59 (W): H 7.501 7.501 8.771 -1.270 RESID 60 (D): HA 4.609 4.609 5.038 -0.429 RESID 60 (D): CA 52.535 52.535 53.823 -1.288 RESID 60 (D): CB 42.808 42.808 43.887 -1.079 RESID 60 (D): H 7.353 7.353 7.974 -0.621 RESID 61 (D): HA 4.589 4.589 4.429 0.160 RESID 61 (D): CA 59.208 59.208 57.808 1.400 RESID 61 (D): CB 42.248 42.248 40.757 1.491 RESID 61 (D): H 8.815 8.815 8.769 0.046 RESID 62 (K): HA 4.097 4.097 4.161 -0.064 RESID 62 (K): CA 60.055 60.055 58.855 1.200 RESID 62 (K): CB 32.142 32.142 32.468 -0.326 RESID 62 (K): H 8.207 8.207 8.315 -0.108 RESID 63 (L): HA 4.212 4.212 4.255 -0.043 RESID 63 (L): CA 57.786 57.786 57.567 0.219 RESID 63 (L): CB 43.917 43.917 42.322 1.595 RESID 63 (L): H 9.540 9.540 7.763 1.777 RESID 64 (T): HA 4.240 4.240 3.994 0.246 RESID 64 (T): CA 67.679 67.679 66.011 1.668 RESID 64 (T): CB 68.510 68.510 68.441 0.069 RESID 64 (T): H 7.694 7.694 8.224 -0.530 RESID 65 (K): HA 3.685 3.685 3.982 -0.297 RESID 65 (K): CA 61.029 61.029 59.976 1.053 RESID 65 (K): CB 32.490 32.490 32.314 0.176 RESID 65 (K): H 8.611 8.611 7.602 1.009 RESID 66 (E): HA 4.056 4.056 4.238 -0.182 RESID 66 (E): CA 59.828 59.828 57.130 2.698 RESID 66 (E): CB 29.380 29.380 29.970 -0.590 RESID 66 (E): H 7.582 7.582 7.758 -0.176 RESID 67 (L): HA 4.041 4.041 4.298 -0.257 RESID 67 (L): CA 58.644 58.644 56.745 1.899 RESID 67 (L): CB 41.629 41.629 43.295 -1.666 RESID 67 (L): H 8.488 8.488 7.527 0.961 RESID 68 (I): HA 3.440 3.440 3.561 -0.121 RESID 68 (I): CA 65.421 65.421 65.406 0.015 RESID 68 (I): CB 37.573 37.573 37.679 -0.106 RESID 68 (I): H 8.301 8.301 8.415 -0.114 RESID 69 (E): HA 4.051 4.051 4.098 -0.047 RESID 69 (E): H 8.322 8.322 7.773 0.549 RESID 70 (M): HA 4.058 4.058 4.167 -0.109 RESID 70 (M): CA 59.758 59.758 58.411 1.347 RESID 70 (M): CB 33.781 33.781 32.926 0.855 RESID 70 (M): H 8.430 8.430 7.217 1.213 RESID 71 (V): HA 4.015 4.015 3.778 0.237 RESID 71 (V): CA 65.416 65.416 65.823 -0.407 RESID 71 (V): CB 30.979 30.979 31.008 -0.029 RESID 71 (V): H 8.478 8.478 7.286 1.192 RESID 72 (E): HA 4.522 4.522 4.540 -0.018 RESID 72 (E): CA 60.104 60.104 56.154 3.950 RESID 72 (E): CB 28.779 28.779 28.012 0.767 RESID 72 (E): H 8.827 8.827 7.886 0.941 RESID 73 (K): HA 4.115 4.115 4.393 -0.278 RESID 73 (K): CA 58.927 58.927 57.475 1.452 RESID 73 (K): CB 32.395 32.395 34.375 -1.980 RESID 73 (K): H 7.682 7.682 7.766 -0.084 RESID 74 (K): HA 3.933 3.933 4.253 -0.320 RESID 74 (K): CA 58.415 58.415 57.694 0.721 RESID 74 (K): CB 31.427 31.427 32.307 -0.880 RESID 75 (F): HA 4.454 4.454 4.484 -0.030 RESID 75 (F): CA 58.593 58.593 56.741 1.852 RESID 75 (F): CB 39.159 39.159 38.417 0.742 RESID 75 (F): H 8.154 8.154 7.282 0.872 RESID 76 (Q): HA 3.974 3.974 3.930 0.043 RESID 76 (Q): CA 56.453 56.453 56.642 -0.190 RESID 76 (Q): CB 25.875 25.875 26.080 -0.205 RESID 76 (Q): H 7.800 7.800 8.256 -0.456 RESID 77 (K): HA 4.595 4.595 4.540 0.055 RESID 77 (K): CA 54.703 54.703 54.244 0.459 RESID 77 (K): CB 37.541 37.541 36.817 0.724 RESID 77 (K): H 7.535 7.535 8.167 -0.632 RESID 78 (R): HA 4.537 4.537 4.607 -0.070 RESID 78 (R): CA 54.332 54.332 54.900 -0.568 RESID 78 (R): CB 31.710 31.710 31.514 0.196 RESID 78 (R): H 8.130 8.130 8.296 -0.166 RESID 79 (V): HA 4.576 4.576 3.985 0.591 RESID 79 (V): CA 62.193 62.193 62.805 -0.612 RESID 79 (V): CB 31.410 31.410 32.130 -0.720 RESID 79 (V): H 10.202 10.202 8.872 1.330 RESID 80 (T): HA 4.620 4.620 4.544 0.076 RESID 80 (T): CA 62.470 62.470 60.854 1.616 RESID 80 (T): CB 69.248 69.248 70.645 -1.397 RESID 80 (T): H 9.041 9.041 8.172 0.869 RESID 81 (D): HA 5.798 5.798 5.233 0.565 RESID 81 (D): CA 53.264 53.264 54.301 -1.037 RESID 81 (D): CB 47.722 47.722 44.852 2.870 RESID 81 (D): H 7.238 7.238 7.674 -0.436 RESID 82 (V): HA 5.561 5.561 4.828 0.733 RESID 82 (V): CA 59.421 59.421 60.956 -1.535 RESID 82 (V): CB 36.410 36.410 33.949 2.461 RESID 82 (V): H 9.434 9.434 9.163 0.271 RESID 83 (I): HA 4.500 4.500 4.157 0.343 RESID 83 (I): CA 61.020 61.020 62.198 -1.178 RESID 83 (I): CB 40.807 40.807 37.992 2.815 RESID 83 (I): H 8.861 8.861 8.769 0.092 RESID 84 (I): HA 5.056 5.056 4.486 0.570 RESID 84 (I): CA 58.350 58.350 58.661 -0.311 RESID 84 (I): CB 37.697 37.697 39.487 -1.790 RESID 84 (I): H 8.597 8.597 8.440 0.157 RESID 85 (T): HA 4.411 4.411 4.381 0.030 RESID 85 (T): CA 64.165 64.165 62.897 1.268 RESID 85 (T): CB 70.032 70.032 70.171 -0.139 RESID 85 (T): H 11.087 11.087 8.641 2.446 RESID 86 (H): HA 4.750 4.750 5.209 -0.459 RESID 86 (H): CA 58.114 58.114 52.969 5.145 RESID 86 (H): CB 28.153 28.153 32.223 -4.070 RESID 86 (H): H 7.150 7.150 7.365 -0.215 RESID 87 (A): HA 4.341 4.341 4.174 0.167 RESID 87 (A): CA 51.532 51.532 51.575 -0.043 RESID 87 (A): CB 17.393 17.393 18.438 -1.045 RESID 87 (A): H 8.764 8.764 8.209 0.555 RESID 88 (H): HA 5.402 5.402 4.754 0.648 RESID 88 (H): CA 52.580 52.580 54.602 -2.022 RESID 88 (H): CB 35.447 35.447 33.684 1.763 RESID 88 (H): H 6.264 6.264 7.567 -1.303 RESID 89 (A): HA 3.649 3.649 4.196 -0.547 RESID 89 (A): CA 55.973 55.973 55.481 0.492 RESID 89 (A): CB 19.881 19.881 19.222 0.659 RESID 89 (A): H 8.945 8.945 8.783 0.162 RESID 90 (D): HA 2.403 2.403 4.157 -1.754 RESID 90 (D): CA 56.569 56.569 53.616 2.953 RESID 90 (D): CB 36.149 36.149 39.898 -3.749 RESID 90 (D): H 8.199 8.199 8.450 -0.251 RESID 91 (R): HA 3.885 3.885 4.316 -0.431 RESID 91 (R): CA 54.637 54.637 55.943 -1.306 RESID 91 (R): H 6.732 6.732 7.891 -1.159 RESID 92 (I): HA 3.953 3.953 4.550 -0.597 RESID 92 (I): CA 60.877 60.877 60.161 0.716 RESID 92 (I): CB 42.620 42.620 37.469 5.151 RESID 92 (I): H 7.824 7.824 8.261 -0.437 RESID 93 (G): CA 47.287 47.287 47.595 -0.308 RESID 93 (G): H 8.442 8.442 7.873 0.569 RESID 94 (G): CA 44.545 44.545 43.825 0.720 RESID 94 (G): H 7.261 7.261 7.460 -0.199 RESID 95 (I): HA 3.935 3.935 3.575 0.360 RESID 95 (I): CA 63.878 63.878 64.545 -0.667 RESID 95 (I): CB 38.268 38.268 38.269 -0.001 RESID 95 (I): H 8.182 8.182 8.378 -0.196 RESID 96 (K): HA 3.952 3.952 4.057 -0.105 RESID 96 (K): CA 61.362 61.362 59.960 1.402 RESID 96 (K): CB 31.499 31.499 32.096 -0.597 RESID 96 (K): H 9.288 9.288 8.044 1.244 RESID 97 (T): HA 3.855 3.855 4.045 -0.190 RESID 97 (T): CA 67.432 67.432 66.080 1.352 RESID 97 (T): CB 68.034 68.034 68.456 -0.422 RESID 97 (T): H 7.923 7.923 7.705 0.218 RESID 98 (L): HA 3.810 3.810 4.004 -0.194 RESID 98 (L): CA 58.135 58.135 57.739 0.396 RESID 98 (L): CB 39.332 39.332 41.209 -1.877 RESID 98 (L): H 7.697 7.697 8.292 -0.595 RESID 99 (K): HA 4.114 4.114 4.428 -0.314 RESID 99 (K): CA 59.620 59.620 56.024 3.596 RESID 99 (K): CB 31.762 31.762 31.603 0.159 RESID 99 (K): H 8.292 8.292 7.476 0.816 RESID 100 (E): HA 4.101 4.101 4.418 -0.317 RESID 100 (E): CA 59.229 59.229 57.645 1.584 RESID 100 (E): CB 29.644 29.644 31.296 -1.652 RESID 100 (E): H 8.499 8.499 8.052 0.447 RESID 101 (R): HA 4.427 4.427 4.565 -0.138 RESID 101 (R): CA 55.717 55.717 56.016 -0.299 RESID 101 (R): CB 31.584 31.584 31.508 0.076 RESID 101 (R): H 7.511 7.511 7.662 -0.151 RESID 102 (G): CA 46.395 46.395 44.495 1.900 RESID 102 (G): H 7.886 7.886 7.660 0.226 RESID 103 (I): HA 3.601 3.601 4.129 -0.528 RESID 103 (I): CA 61.475 61.475 61.067 0.408 RESID 103 (I): CB 38.442 38.442 38.780 -0.338 RESID 103 (I): H 8.115 8.115 7.900 0.215 RESID 104 (K): HA 3.994 3.994 4.478 -0.484 RESID 104 (K): CA 57.243 57.243 54.390 2.853 RESID 104 (K): CB 33.070 33.070 33.968 -0.898 RESID 104 (K): H 7.444 7.444 7.948 -0.504 RESID 105 (A): HA 4.942 4.942 4.710 0.232 RESID 105 (A): CA 49.317 49.317 50.270 -0.953 RESID 105 (A): CB 17.978 17.978 19.077 -1.099 RESID 105 (A): H 8.639 8.639 8.659 -0.020 RESID 106 (H): HA 5.102 5.102 4.450 0.652 RESID 106 (H): CA 56.152 56.152 57.258 -1.106 RESID 106 (H): CB 29.570 29.570 30.247 -0.676 RESID 106 (H): H 9.346 9.346 8.064 1.282 RESID 107 (S): HA 4.987 4.987 4.703 0.284 RESID 107 (S): CA 58.507 58.507 57.709 0.798 RESID 107 (S): CB 67.160 67.160 65.453 1.707 RESID 107 (S): H 8.509 8.509 8.291 0.218 RESID 108 (T): HA 4.901 4.901 4.466 0.435 RESID 108 (T): CA 61.886 61.886 60.756 1.130 RESID 108 (T): CB 70.413 70.413 69.543 0.870 RESID 108 (T): H 10.128 10.128 8.296 1.832 RESID 109 (A): HA 4.157 4.157 3.959 0.198 RESID 109 (A): CA 55.979 55.979 55.105 0.874 RESID 109 (A): CB 17.745 17.745 18.435 -0.690 RESID 109 (A): H 9.041 9.041 9.019 0.022 RESID 110 (L): HA 4.234 4.234 4.132 0.102 RESID 110 (L): CA 57.791 57.791 57.524 0.267 RESID 110 (L): CB 40.935 40.935 41.741 -0.806 RESID 110 (L): H 8.208 8.208 7.914 0.294 RESID 111 (T): HA 4.068 4.068 4.153 -0.085 RESID 111 (T): CA 66.403 66.403 65.940 0.463 RESID 111 (T): CB 67.638 67.638 68.221 -0.583 RESID 111 (T): H 8.137 8.137 7.532 0.605 RESID 112 (A): HA 3.849 3.849 4.345 -0.496 RESID 112 (A): CA 55.888 55.888 54.284 1.604 RESID 112 (A): CB 17.294 17.294 18.253 -0.959 RESID 112 (A): H 7.444 7.444 7.682 -0.238 RESID 113 (E): HA 4.088 4.088 4.128 -0.040 RESID 113 (E): CA 59.386 59.386 58.914 0.472 RESID 113 (E): CB 29.692 29.692 29.679 0.013 RESID 113 (E): H 7.997 7.997 7.809 0.188 RESID 114 (L): HA 4.086 4.086 4.355 -0.269 RESID 114 (L): CA 57.653 57.653 56.139 1.514 RESID 114 (L): CB 41.014 41.014 42.110 -1.096 RESID 114 (L): H 8.540 8.540 7.531 1.009 RESID 115 (A): HA 4.095 4.095 4.204 -0.109 RESID 115 (A): CA 56.243 56.243 55.478 0.765 RESID 115 (A): CB 18.388 18.388 18.266 0.122 RESID 115 (A): H 8.820 8.820 7.543 1.277 RESID 116 (K): HA 4.372 4.372 4.079 0.293 RESID 116 (K): CA 59.279 59.279 58.730 0.549 RESID 116 (K): CB 32.241 32.241 31.823 0.418 RESID 116 (K): H 7.623 7.623 7.702 -0.079 RESID 117 (K): CB 32.613 32.613 32.069 0.544 RESID 117 (K): H 8.085 8.085 7.968 0.117 RESID 118 (N): HA 4.912 4.912 4.781 0.131 RESID 118 (N): CA 53.232 53.232 53.475 -0.243 RESID 118 (N): CB 39.311 39.311 39.710 -0.399 RESID 118 (N): H 8.077 8.077 8.158 -0.081 RESID 119 (G): CA 45.904 45.904 44.781 1.123 RESID 119 (G): H 7.781 7.781 7.922 -0.141 RESID 120 (Y): HA 4.833 4.833 4.318 0.515 RESID 120 (Y): CA 57.608 57.608 59.250 -1.642 RESID 120 (Y): CB 40.496 40.496 38.695 1.801 RESID 120 (Y): H 8.299 8.299 7.309 0.990 RESID 121 (E): HA 4.155 4.155 4.351 -0.196 RESID 121 (E): CA 57.018 57.018 56.087 0.931 RESID 121 (E): CB 30.259 30.259 30.121 0.138 RESID 121 (E): H 8.003 8.003 8.922 -0.919 RESID 122 (E): HA 4.397 4.397 4.165 0.233 RESID 122 (E): CA 55.238 55.238 56.283 -1.045 RESID 122 (E): CB 31.703 31.703 29.595 2.108 RESID 122 (E): H 8.268 8.268 8.167 0.101 RESID 123 (P): HA 4.756 4.756 4.465 0.291 RESID 123 (P): CA 61.664 61.664 62.454 -0.790 RESID 123 (P): CB 30.926 30.926 32.485 -1.559 RESID 124 (L): HA 4.005 4.005 4.049 -0.044 RESID 124 (L): CA 57.828 57.828 56.229 1.599 RESID 124 (L): CB 44.024 44.024 41.642 2.382 RESID 124 (L): H 8.829 8.829 8.282 0.547 RESID 125 (G): CA 47.138 47.138 45.679 1.459 RESID 125 (G): H 7.413 7.413 7.924 -0.511 RESID 126 (D): HA 4.473 4.473 4.770 -0.297 RESID 126 (D): CA 54.331 54.331 54.182 0.149 RESID 126 (D): CB 40.297 40.297 42.004 -1.707 RESID 126 (D): H 9.772 9.772 7.850 1.922 RESID 127 (L): HA 4.411 4.411 4.668 -0.257 RESID 127 (L): CA 54.710 54.710 53.278 1.432 RESID 127 (L): CB 41.142 41.142 44.775 -3.633 RESID 127 (L): H 8.521 8.521 7.688 0.833 RESID 128 (Q): HA 4.537 4.537 4.591 -0.054 RESID 128 (Q): CA 54.371 54.371 55.172 -0.801 RESID 128 (Q): CB 29.681 29.681 30.363 -0.681 RESID 128 (Q): H 7.960 7.960 8.137 -0.177 RESID 129 (T): HA 4.434 4.434 4.016 0.418 RESID 129 (T): CA 68.716 68.716 65.214 3.502 RESID 129 (T): CB 67.501 67.501 68.848 -1.347 RESID 129 (T): H 8.444 8.444 8.427 0.017 RESID 130 (V): HA 5.152 5.152 4.289 0.863 RESID 130 (V): CA 62.024 62.024 61.921 0.103 RESID 130 (V): CB 34.541 34.541 34.121 0.420 RESID 130 (V): H 7.549 7.549 7.598 -0.049 RESID 131 (T): HA 4.720 4.720 4.588 0.132 RESID 131 (T): CA 62.271 62.271 61.281 0.990 RESID 131 (T): CB 71.331 71.331 70.391 0.940 RESID 131 (T): H 8.691 8.691 8.952 -0.261 RESID 132 (N): HA 5.409 5.409 5.011 0.398 RESID 132 (N): CA 53.605 53.605 53.529 0.076 RESID 132 (N): CB 40.850 40.850 38.536 2.313 RESID 132 (N): H 9.008 9.008 8.897 0.111 RESID 133 (L): HA 4.521 4.521 4.251 0.270 RESID 133 (L): CA 53.672 53.672 54.600 -0.928 RESID 133 (L): CB 45.607 45.607 42.543 3.064 RESID 133 (L): H 9.245 9.245 7.872 1.373 RESID 134 (K): HA 4.817 4.817 4.517 0.300 RESID 134 (K): CA 55.520 55.520 55.989 -0.468 RESID 134 (K): CB 34.943 34.943 34.292 0.651 RESID 134 (K): H 8.057 8.057 7.825 0.232 RESID 135 (F): HA 4.830 4.830 4.678 0.152 RESID 135 (F): CA 55.512 55.512 56.751 -1.239 RESID 135 (F): CB 41.064 41.064 37.659 3.405 RESID 135 (F): H 8.730 8.730 8.597 0.133 RESID 136 (G): CA 47.668 47.668 45.266 2.402 RESID 136 (G): H 8.873 8.873 7.552 1.321 RESID 137 (N): HA 4.731 4.731 4.846 -0.115 RESID 137 (N): CA 53.394 53.394 52.887 0.507 RESID 137 (N): CB 38.485 38.485 38.443 0.042 RESID 138 (M): HA 5.130 5.130 4.809 0.321 RESID 138 (M): CA 55.040 55.040 54.584 0.456 RESID 138 (M): CB 34.025 34.025 36.786 -2.761 RESID 138 (M): H 8.306 8.306 7.555 0.751 RESID 139 (K): HA 4.787 4.787 4.718 0.069 RESID 139 (K): CA 55.971 55.971 55.490 0.481 RESID 139 (K): CB 34.958 34.958 33.158 1.800 RESID 139 (K): H 7.939 7.939 8.366 -0.427 RESID 140 (V): HA 4.675 4.675 4.681 -0.006 RESID 140 (V): CA 61.263 61.263 60.450 0.813 RESID 140 (V): CB 36.626 36.626 35.875 0.751 RESID 140 (V): H 8.674 8.674 8.717 -0.043 RESID 141 (E): HA 5.821 5.821 5.089 0.732 RESID 141 (E): CA 54.295 54.295 55.136 -0.841 RESID 141 (E): CB 34.236 34.236 33.813 0.423 RESID 141 (E): H 9.576 9.576 9.396 0.180 RESID 142 (T): HA 5.450 5.450 4.562 0.888 RESID 142 (T): CA 60.561 60.561 62.847 -2.286 RESID 142 (T): CB 68.968 68.968 69.894 -0.926 RESID 142 (T): H 9.592 9.592 8.576 1.016 RESID 143 (F): HA 6.000 6.000 4.757 1.243 RESID 143 (F): CA 54.743 54.743 58.033 -3.290 RESID 143 (F): CB 42.998 42.998 42.480 0.518 RESID 144 (Y): HA 5.283 5.283 4.924 0.359 RESID 144 (Y): CA 53.337 53.337 53.686 -0.349 RESID 144 (Y): CB 38.585 38.585 39.181 -0.596 RESID 144 (Y): H 8.788 8.788 7.947 0.841 RESID 145 (P): HA 3.729 3.729 4.222 -0.493 RESID 145 (P): CA 62.473 62.473 63.274 -0.801 RESID 145 (P): CB 32.527 32.527 32.627 -0.100 RESID 146 (G): CA 43.399 43.399 44.247 -0.848 RESID 147 (K): HA 4.061 4.061 4.246 -0.185 RESID 147 (K): CA 56.102 56.102 55.979 0.123 RESID 147 (K): CB 34.099 34.099 32.330 1.769 RESID 147 (K): H 7.881 7.881 7.992 -0.111 RESID 148 (G): CA 47.594 47.594 45.504 2.090 RESID 148 (G): H 7.956 7.956 7.706 0.250 RESID 149 (H): HA 3.122 3.122 3.848 -0.726 RESID 149 (H): CA 58.862 58.862 57.362 1.500 RESID 149 (H): CB 27.259 27.259 29.859 -2.600 RESID 149 (H): H 6.821 6.821 7.941 -1.120 RESID 150 (T): HA 4.674 4.674 4.666 0.008 RESID 150 (T): CA 59.460 59.460 59.190 0.270 RESID 150 (T): CB 73.184 73.184 72.195 0.989 RESID 150 (T): H 7.367 7.367 6.915 0.452 RESID 151 (E): HA 3.532 3.532 3.962 -0.430 RESID 151 (E): CA 58.200 58.200 58.981 -0.781 RESID 151 (E): CB 30.725 30.725 29.986 0.739 RESID 151 (E): H 9.712 9.712 9.002 0.710 RESID 152 (D): HA 4.497 4.497 4.698 -0.201 RESID 152 (D): CA 53.742 53.742 51.863 1.879 RESID 152 (D): CB 41.849 41.849 39.624 2.225 RESID 152 (D): H 9.462 9.462 7.977 1.485 RESID 153 (N): HA 4.769 4.769 4.849 -0.080 RESID 153 (N): CA 54.234 54.234 52.855 1.379 RESID 153 (N): CB 39.357 39.357 40.667 -1.310 RESID 153 (N): H 6.492 6.492 7.625 -1.133 RESID 154 (I): HA 5.415 5.415 4.591 0.824 RESID 154 (I): CA 59.877 59.877 59.664 0.213 RESID 154 (I): CB 42.210 42.210 42.035 0.175 RESID 154 (I): H 8.511 8.511 7.990 0.521 RESID 155 (V): HA 5.157 5.157 4.696 0.461 RESID 155 (V): CA 58.866 58.866 59.697 -0.831 RESID 155 (V): CB 33.792 33.792 35.043 -1.251 RESID 155 (V): H 9.101 9.101 8.695 0.406 RESID 156 (V): HA 5.124 5.124 4.291 0.833 RESID 156 (V): CA 60.974 60.974 62.278 -1.304 RESID 156 (V): CB 34.934 34.934 33.239 1.695 RESID 156 (V): H 8.085 8.085 8.005 0.080 RESID 157 (W): HA 5.583 5.583 5.024 0.559 RESID 157 (W): CA 54.349 54.349 55.216 -0.867 RESID 157 (W): CB 34.325 34.325 33.807 0.518 RESID 157 (W): H 10.217 10.217 9.338 0.879 RESID 158 (L): HA 5.203 5.203 4.820 0.383 RESID 158 (L): CA 50.440 50.440 51.201 -0.761 RESID 158 (L): CB 41.222 41.222 42.793 -1.571 RESID 158 (L): H 8.041 8.041 6.813 1.228 RESID 159 (P): HA 3.721 3.721 4.310 -0.589 RESID 159 (P): CA 64.052 64.052 63.600 0.452 RESID 159 (P): CB 32.708 32.708 30.313 2.395 RESID 160 (Q): HA 3.956 3.956 4.077 -0.121 RESID 160 (Q): CA 57.278 57.278 56.310 0.968 RESID 160 (Q): CB 28.404 28.404 30.558 -2.154 RESID 160 (Q): H 8.853 8.853 8.235 0.618 RESID 161 (Y): HA 4.709 4.709 4.552 0.157 RESID 161 (Y): CA 56.464 56.464 57.723 -1.259 RESID 161 (Y): CB 42.225 42.225 39.347 2.878 RESID 162 (N): HA 3.363 3.363 3.762 -0.399 RESID 162 (N): CA 54.803 54.803 54.158 0.645 RESID 162 (N): CB 35.926 35.926 36.610 -0.684 RESID 162 (N): H 7.555 7.555 7.859 -0.304 RESID 163 (I): HA 4.561 4.561 4.225 0.336 RESID 163 (I): CA 60.430 60.430 60.574 -0.144 RESID 163 (I): CB 41.735 41.735 38.232 3.503 RESID 163 (I): H 6.216 6.216 7.465 -1.249 RESID 164 (L): HA 5.357 5.357 5.030 0.327 RESID 164 (L): CA 52.736 52.736 53.413 -0.677 RESID 164 (L): CB 46.315 46.315 44.126 2.189 RESID 164 (L): H 8.933 8.933 7.986 0.947 RESID 165 (V): HA 4.299 4.299 4.776 -0.477 RESID 165 (V): CA 62.192 62.192 59.704 2.488 RESID 165 (V): CB 30.301 30.301 29.793 0.508 RESID 165 (V): H 10.434 10.434 9.079 1.355 RESID 166 (G): CA 45.835 45.835 46.422 -0.587 RESID 166 (G): H 8.808 8.808 8.520 0.288 RESID 167 (G): CA 45.287 45.287 44.861 0.426 RESID 167 (G): H 7.777 7.777 7.519 0.258 RESID 168 (C): HA 4.461 4.461 4.389 0.072 RESID 168 (C): CA 63.031 63.031 60.748 2.283 RESID 168 (C): CB 29.612 29.612 26.234 3.378 RESID 168 (C): H 8.204 8.204 8.611 -0.407 RESID 169 (L): HA 3.972 3.972 4.476 -0.504 RESID 169 (L): CA 56.335 56.335 57.767 -1.432 RESID 169 (L): CB 44.130 44.130 42.520 1.610 RESID 169 (L): H 6.680 6.680 8.000 -1.320 RESID 170 (V): HA 4.419 4.419 4.131 0.288 RESID 170 (V): CA 61.204 61.204 62.069 -0.865 RESID 170 (V): CB 34.117 34.117 32.642 1.475 RESID 170 (V): H 7.781 7.781 7.486 0.295 RESID 171 (K): HA 4.781 4.781 4.559 0.222 RESID 171 (K): CA 52.404 52.404 55.108 -2.704 RESID 171 (K): CB 32.301 32.301 34.236 -1.935 RESID 171 (K): H 8.488 8.488 8.228 0.260 RESID 172 (S): HA 4.594 4.594 4.510 0.084 RESID 172 (S): CA 57.699 57.699 58.755 -1.056 RESID 172 (S): CB 64.263 64.263 64.630 -0.367 RESID 172 (S): H 8.473 8.473 7.960 0.513 RESID 173 (T): HA 3.100 3.100 3.564 -0.464 RESID 173 (T): CA 64.804 64.804 64.921 -0.117 RESID 173 (T): CB 68.111 68.111 68.246 -0.135 RESID 173 (T): H 8.275 8.275 8.688 -0.413 RESID 174 (S): HA 4.345 4.345 4.189 0.156 RESID 174 (S): CA 58.978 58.978 59.316 -0.338 RESID 174 (S): CB 63.409 63.409 63.373 0.035 RESID 174 (S): H 7.970 7.970 7.712 0.258 RESID 175 (A): HA 4.539 4.539 4.299 0.240 RESID 175 (A): CA 52.727 52.727 53.160 -0.433 RESID 175 (A): CB 19.661 19.661 19.623 0.038 RESID 175 (A): H 7.814 7.814 7.314 0.500 RESID 176 (K): HA 4.610 4.610 4.568 0.042 RESID 176 (K): CA 55.117 55.117 57.276 -2.159 RESID 176 (K): CB 33.117 33.117 34.171 -1.054 RESID 176 (K): H 8.914 8.914 8.399 0.515 RESID 177 (D): HA 4.690 4.690 4.755 -0.065 RESID 177 (D): CA 52.828 52.828 52.884 -0.056 RESID 177 (D): CB 42.912 42.912 43.941 -1.028 RESID 177 (D): H 7.867 7.867 7.683 0.184 RESID 178 (L): HA 4.029 4.029 4.153 -0.124 RESID 178 (L): CA 55.498 55.498 56.742 -1.244 RESID 178 (L): CB 42.242 42.242 42.421 -0.179 RESID 178 (L): H 8.333 8.333 8.639 -0.305 RESID 179 (G): CA 45.294 45.294 44.532 0.761 RESID 179 (G): H 8.715 8.715 8.140 0.575 RESID 180 (N): HA 4.676 4.676 4.683 -0.007 RESID 180 (N): CA 53.729 53.729 53.398 0.331 RESID 180 (N): CB 38.246 38.246 38.951 -0.705 RESID 180 (N): H 8.855 8.855 8.557 0.298 RESID 181 (V): HA 4.751 4.751 4.553 0.198 RESID 181 (V): CA 60.486 60.486 60.508 -0.022 RESID 181 (V): CB 31.566 31.566 31.375 0.191 RESID 181 (V): H 8.524 8.524 8.249 0.275 RESID 182 (A): HA 4.154 4.154 4.116 0.038 RESID 182 (A): CA 55.955 55.955 54.472 1.483 RESID 182 (A): CB 18.480 18.480 19.116 -0.636 RESID 182 (A): H 8.189 8.189 7.972 0.217 RESID 183 (D): HA 4.920 4.920 4.737 0.183 RESID 183 (D): CA 52.898 52.898 53.319 -0.421 RESID 183 (D): CB 41.451 41.451 39.953 1.498 RESID 183 (D): H 8.082 8.082 8.348 -0.266 RESID 184 (A): HA 4.419 4.419 4.959 -0.540 RESID 184 (A): CA 51.222 51.222 51.109 0.113 RESID 184 (A): CB 22.332 22.332 21.856 0.476 RESID 184 (A): H 7.058 7.058 7.212 -0.154 RESID 185 (Y): HA 4.646 4.646 4.792 -0.146 RESID 185 (Y): CA 56.712 56.712 57.400 -0.688 RESID 185 (Y): CB 38.371 38.371 37.877 0.494 RESID 185 (Y): H 8.844 8.844 8.767 0.077 RESID 186 (V): HA 4.120 4.120 4.020 0.100 RESID 186 (V): CA 67.234 67.234 66.072 1.162 RESID 186 (V): CB 31.720 31.720 31.835 -0.116 RESID 186 (V): H 8.626 8.626 8.534 0.092 RESID 187 (N): HA 4.801 4.801 4.628 0.173 RESID 187 (N): CA 55.707 55.707 55.721 -0.014 RESID 187 (N): CB 38.024 38.024 38.246 -0.222 RESID 187 (N): H 8.887 8.887 8.607 0.280 RESID 188 (E): HA 4.505 4.505 4.463 0.042 RESID 188 (E): CA 58.127 58.127 57.315 0.812 RESID 188 (E): CB 31.015 31.015 30.381 0.634 RESID 188 (E): H 7.957 7.957 7.607 0.350 RESID 189 (W): HA 4.712 4.712 4.433 0.280 RESID 189 (W): CA 59.561 59.561 61.377 -1.817 RESID 189 (W): CB 30.777 30.777 28.849 1.928 RESID 189 (W): H 8.065 8.065 8.917 -0.852 RESID 190 (S): HA 4.021 4.021 4.042 -0.021 RESID 190 (S): CA 62.020 62.020 61.901 0.119 RESID 190 (S): CB 62.016 62.016 62.911 -0.895 RESID 190 (S): H 8.468 8.468 8.377 0.091 RESID 191 (T): HA 4.035 4.035 4.189 -0.154 RESID 191 (T): CA 66.332 66.332 65.879 0.453 RESID 191 (T): CB 68.522 68.522 68.703 -0.181 RESID 191 (T): H 7.580 7.580 7.401 0.179 RESID 192 (S): HA 4.247 4.247 4.123 0.124 RESID 192 (S): CA 62.217 62.217 62.165 0.052 RESID 192 (S): CB 62.028 62.028 62.849 -0.820 RESID 192 (S): H 8.616 8.616 8.345 0.271 RESID 193 (I): HA 3.753 3.753 3.781 -0.028 RESID 193 (I): CA 64.397 64.397 63.752 0.645 RESID 193 (I): CB 35.777 35.777 36.355 -0.578 RESID 193 (I): H 8.172 8.172 8.489 -0.317 RESID 194 (E): HA 4.063 4.063 4.022 0.041 RESID 194 (E): CA 60.461 60.461 59.635 0.827 RESID 194 (E): CB 29.036 29.036 29.151 -0.116 RESID 194 (E): H 8.673 8.673 7.818 0.855 RESID 195 (N): HA 4.562 4.562 4.675 -0.113 RESID 195 (N): CA 55.659 55.659 55.790 -0.131 RESID 195 (N): CB 37.410 37.410 39.301 -1.891 RESID 195 (N): H 8.692 8.692 8.138 0.554 RESID 196 (V): HA 3.603 3.603 3.761 -0.158 RESID 196 (V): CA 67.544 67.544 65.655 1.889 RESID 196 (V): CB 31.517 31.517 31.552 -0.035 RESID 196 (V): H 7.775 7.775 7.761 0.014 RESID 197 (L): HA 4.012 4.012 4.496 -0.484 RESID 197 (L): CA 57.450 57.450 57.202 0.249 RESID 197 (L): CB 42.363 42.363 41.562 0.801 RESID 197 (L): H 8.167 8.167 8.085 0.082 RESID 198 (K): HA 3.963 3.963 3.953 0.010 RESID 198 (K): CA 58.050 58.050 58.948 -0.898 RESID 198 (K): CB 33.234 33.234 32.202 1.032 RESID 198 (K): H 8.043 8.043 7.387 0.656 RESID 199 (R): HA 3.622 3.622 3.652 -0.030 RESID 199 (R): CA 58.625 58.625 57.003 1.622 RESID 199 (R): CB 30.507 30.507 29.464 1.043 RESID 199 (R): H 7.119 7.119 7.267 -0.148 RESID 200 (Y): HA 4.439 4.439 4.380 0.059 RESID 200 (Y): CA 54.859 54.859 56.931 -2.072 RESID 200 (Y): CB 36.695 36.695 38.945 -2.250 RESID 200 (Y): H 7.276 7.276 7.056 0.220 RESID 201 (R): HA 4.269 4.269 4.537 -0.268 RESID 201 (R): CA 57.139 57.139 56.270 0.869 RESID 201 (R): CB 30.719 30.719 30.490 0.229 RESID 201 (R): H 7.878 7.878 8.611 -0.733 RESID 202 (N): HA 4.990 4.990 4.837 0.153 RESID 202 (N): CA 52.524 52.524 52.952 -0.428 RESID 202 (N): CB 38.719 38.719 39.748 -1.029 RESID 202 (N): H 8.543 8.543 8.204 0.339 RESID 203 (I): HA 4.105 4.105 4.265 -0.160 RESID 203 (I): CA 62.847 62.847 63.627 -0.780 RESID 203 (I): CB 41.096 41.096 38.107 2.989 RESID 203 (I): H 8.291 8.291 8.159 0.132 RESID 204 (N): HA 5.132 5.132 4.784 0.348 RESID 204 (N): CA 54.513 54.513 54.157 0.356 RESID 204 (N): CB 39.761 39.761 40.790 -1.029 RESID 204 (N): H 9.450 9.450 8.869 0.581 RESID 205 (A): HA 5.051 5.051 4.813 0.238 RESID 205 (A): CA 51.456 51.456 51.491 -0.035 RESID 205 (A): CB 21.904 21.904 21.204 0.700 RESID 205 (A): H 7.439 7.439 7.360 0.079 RESID 206 (V): HA 5.302 5.302 4.577 0.725 RESID 206 (V): CA 60.200 60.200 61.228 -1.028 RESID 206 (V): CB 34.559 34.559 32.557 2.002 RESID 206 (V): H 8.728 8.728 8.411 0.317 RESID 207 (V): HA 4.630 4.630 4.500 0.130 RESID 207 (V): CA 58.369 58.369 59.345 -0.976 RESID 207 (V): CB 33.700 33.700 31.800 1.900 RESID 207 (V): H 9.038 9.038 9.113 -0.075 RESID 208 (P): HA 4.827 4.827 4.570 0.257 RESID 208 (P): CA 62.077 62.077 62.597 -0.520 RESID 208 (P): CB 32.734 32.734 32.720 0.014 RESID 209 (G): CA 47.753 47.753 45.073 2.680 RESID 209 (G): H 7.352 7.352 8.358 -1.006 RESID 210 (H): HA 4.493 4.493 4.724 -0.231 RESID 210 (H): CA 55.379 55.379 55.390 -0.011 RESID 210 (H): CB 31.233 31.233 32.082 -0.849 RESID 210 (H): H 7.733 7.733 7.788 -0.055 RESID 211 (G): CA 43.749 43.749 45.515 -1.766 RESID 211 (G): H 9.424 9.424 8.395 1.029 RESID 212 (E): HA 4.250 4.250 4.440 -0.190 RESID 212 (E): CA 57.154 57.154 55.105 2.049 RESID 212 (E): CB 30.286 30.286 31.303 -1.017 RESID 212 (E): H 8.347 8.347 8.087 0.260 RESID 213 (V): HA 3.943 3.943 4.510 -0.567 RESID 213 (V): CA 64.058 64.058 62.654 1.404 RESID 213 (V): CB 32.179 32.179 31.808 0.371 RESID 213 (V): H 8.389 8.389 8.330 0.059 RESID 214 (G): CA 45.688 45.688 45.182 0.506 RESID 214 (G): H 8.226 8.226 8.862 -0.636 RESID 215 (D): HA 4.913 4.913 4.657 0.256 RESID 215 (D): CA 52.726 52.726 52.925 -0.199 RESID 215 (D): CB 41.601 41.601 42.181 -0.580 RESID 215 (D): H 8.448 8.448 7.606 0.842 RESID 216 (K): HA 3.996 3.996 4.084 -0.088 RESID 216 (K): CA 59.964 59.964 58.910 1.054 RESID 216 (K): CB 32.526 32.526 32.375 0.151 RESID 216 (K): H 8.721 8.721 8.842 -0.121 RESID 217 (G): CA 47.213 47.213 47.051 0.162 RESID 217 (G): H 9.322 9.322 8.011 1.311 RESID 218 (L): HA 4.324 4.324 4.005 0.319 RESID 218 (L): CA 59.510 59.510 57.499 2.011 RESID 218 (L): CB 41.443 41.443 41.505 -0.062 RESID 218 (L): H 8.558 8.558 8.031 0.527 RESID 219 (L): HA 4.090 4.090 4.092 -0.002 RESID 219 (L): CA 59.777 59.777 58.510 1.268 RESID 219 (L): CB 40.352 40.352 41.484 -1.132 RESID 219 (L): H 8.046 8.046 7.663 0.383 RESID 220 (L): HA 4.113 4.113 3.911 0.202 RESID 220 (L): CA 57.987 57.987 57.882 0.105 RESID 220 (L): CB 40.157 40.157 41.312 -1.155 RESID 220 (L): H 7.055 7.055 7.179 -0.124 RESID 221 (H): HA 4.519 4.519 4.213 0.306 RESID 221 (H): CA 58.962 58.962 59.745 -0.783 RESID 221 (H): CB 30.178 30.178 29.952 0.226 RESID 221 (H): H 8.837 8.837 8.476 0.361 RESID 222 (T): HA 4.479 4.479 3.664 0.815 RESID 222 (T): CA 68.781 68.781 66.017 2.764 RESID 222 (T): CB 68.705 68.705 67.898 0.807 RESID 222 (T): H 7.730 7.730 8.143 -0.413 RESID 223 (L): HA 3.943 3.943 3.821 0.122 RESID 223 (L): CA 58.362 58.362 58.423 -0.062 RESID 223 (L): CB 41.393 41.393 41.165 0.228 RESID 223 (L): H 7.548 7.548 7.369 0.179 RESID 224 (D): HA 4.376 4.376 4.292 0.084 RESID 224 (D): CA 57.584 57.584 56.786 0.798 RESID 224 (D): CB 40.297 40.297 40.280 0.017 RESID 224 (D): H 7.728 7.728 8.225 -0.497 RESID 225 (L): HA 3.987 3.987 4.042 -0.055 RESID 225 (L): CA 56.306 56.306 56.392 -0.086 RESID 225 (L): CB 42.213 42.213 41.988 0.225 RESID 225 (L): H 7.474 7.474 7.214 0.260 RESID 226 (L): HA 4.044 4.044 4.110 -0.066 RESID 226 (L): CA 55.298 55.298 56.110 -0.812 RESID 226 (L): CB 43.788 43.788 42.326 1.462 RESID 226 (L): H 7.090 7.090 7.504 -0.414 N HA C CA CB H RESID 4 (V): ----- -0.421 ----- 1.400 ----- -0.010 RESID 5 (E): ----- -0.203 ----- 0.213 1.418 ----- RESID 6 (K): ----- -0.273 ----- 0.317 -1.468 0.039 RESID 7 (T): ----- -0.442 ----- 2.361 -1.563 0.081 RESID 8 (V): ----- 1.178 ----- -1.811 3.188 -0.487 RESID 9 (I): ----- 0.170 ----- 0.555 1.746 0.884 RESID 10 (K): ----- 0.473 ----- -0.032 0.847 0.369 RESID 11 (N): ----- -0.079 ----- -0.340 -3.250 0.345 RESID 12 (E): ----- 0.010 ----- 1.063 0.359 0.008 RESID 13 (T): ----- 0.049 ----- -0.844 -0.018 -0.322 RESID 14 (G): ----- ----- ----- 1.262 ----- -0.266 RESID 15 (T): ----- 0.158 ----- -2.502 0.694 0.360 RESID 16 (I): ----- 0.023 ----- 1.809 0.056 0.072 RESID 17 (S): ----- 0.279 ----- -1.114 0.742 0.848 RESID 18 (I): ----- 0.688 ----- -0.030 -1.871 0.585 RESID 19 (S): ----- 1.283 ----- -0.961 0.638 0.743 RESID 20 (Q): ----- 0.845 ----- 2.613 0.875 0.323 RESID 21 (L): ----- 0.232 ----- 1.779 -0.301 0.343 RESID 22 (N): ----- -0.365 ----- 0.415 -1.211 0.211 RESID 23 (K): ----- -0.090 ----- 0.758 -0.286 ----- RESID 24 (N): ----- 0.034 ----- 2.270 1.492 0.174 RESID 25 (V): ----- 0.266 ----- 1.710 1.137 0.619 RESID 26 (W): ----- -0.041 ----- -0.141 -3.112 0.301 RESID 27 (V): ----- 0.235 ----- 0.617 0.899 1.115 RESID 28 (H): ----- 0.093 ----- 0.261 0.549 0.853 RESID 29 (T): ----- 0.974 ----- 0.048 2.077 0.667 RESID 30 (E): ----- 0.388 ----- 1.045 ----- 0.385 RESID 31 (L): ----- -0.298 ----- -0.550 -3.523 0.672 RESID 32 (G): ----- ----- ----- -1.719 ----- 0.355 RESID 33 (S): ----- 0.229 ----- -1.200 0.080 -0.869 RESID 34 (F): ----- -0.033 ----- -0.005 1.748 0.809 RESID 35 (N): ----- -0.313 ----- 0.917 -1.625 ----- RESID 36 (G): ----- ----- ----- 0.772 ----- 0.774 RESID 37 (E): ----- 0.198 ----- -0.652 0.404 0.011 RESID 38 (A): ----- 0.598 ----- -1.682 -0.013 -0.068 RESID 39 (V): ----- 0.296 ----- 0.557 0.066 0.322 RESID 40 (P): ----- 0.422 ----- -0.112 -0.125 ----- RESID 41 (S): ----- -0.130 ----- 1.664 -0.183 0.309 RESID 42 (N): ----- 1.647 ----- -1.829 3.463 0.012 RESID 43 (G): ----- ----- ----- -0.781 ----- 0.506 RESID 44 (L): ----- 0.420 ----- -1.285 2.965 1.055 RESID 45 (V): ----- -0.453 ----- 1.470 -0.209 1.185 RESID 46 (L): ----- 0.282 ----- -0.363 -0.211 0.711 RESID 47 (N): ----- 0.265 ----- 0.330 0.581 0.424 RESID 48 (T): ----- 1.094 ----- -1.668 2.139 0.007 RESID 49 (S): ----- -0.205 ----- 1.472 1.086 ----- RESID 50 (K): ----- 0.242 ----- -0.817 -0.629 0.871 RESID 51 (G): ----- ----- ----- 0.181 ----- -0.117 RESID 52 (L): ----- 0.813 ----- -1.583 1.713 0.867 RESID 53 (V): ----- 0.289 ----- -0.792 -0.581 0.824 RESID 54 (L): ----- 0.587 ----- -0.730 0.074 -0.185 RESID 55 (V): ----- 0.582 ----- -0.518 -0.776 0.741 RESID 56 (D): ----- -0.088 ----- 5.503 -1.349 1.738 RESID 57 (S): ----- -0.141 ----- -3.361 1.669 0.277 RESID 58 (S): ----- -0.277 ----- 0.519 -0.258 -0.736 RESID 59 (W): ----- -0.608 ----- -1.346 0.901 -1.270 RESID 60 (D): ----- -0.429 ----- -1.288 -1.079 -0.621 RESID 61 (D): ----- 0.160 ----- 1.400 1.491 0.046 RESID 62 (K): ----- -0.064 ----- 1.200 -0.326 -0.108 RESID 63 (L): ----- -0.043 ----- 0.219 1.595 1.777 RESID 64 (T): ----- 0.246 ----- 1.668 0.069 -0.530 RESID 65 (K): ----- -0.297 ----- 1.053 0.176 1.009 RESID 66 (E): ----- -0.182 ----- 2.698 -0.590 -0.176 RESID 67 (L): ----- -0.257 ----- 1.899 -1.666 0.961 RESID 68 (I): ----- -0.121 ----- 0.015 -0.106 -0.114 RESID 69 (E): ----- -0.047 ----- ----- ----- 0.549 RESID 70 (M): ----- -0.109 ----- 1.347 0.855 1.213 RESID 71 (V): ----- 0.237 ----- -0.407 -0.029 1.192 RESID 72 (E): ----- -0.018 ----- 3.950 0.767 0.941 RESID 73 (K): ----- -0.278 ----- 1.452 -1.980 -0.084 RESID 74 (K): ----- -0.320 ----- 0.721 -0.880 ----- RESID 75 (F): ----- -0.030 ----- 1.852 0.742 0.872 RESID 76 (Q): ----- 0.043 ----- -0.190 -0.205 -0.456 RESID 77 (K): ----- 0.055 ----- 0.459 0.724 -0.632 RESID 78 (R): ----- -0.070 ----- -0.568 0.196 -0.166 RESID 79 (V): ----- 0.591 ----- -0.612 -0.720 1.330 RESID 80 (T): ----- 0.076 ----- 1.616 -1.397 0.869 RESID 81 (D): ----- 0.565 ----- -1.037 2.870 -0.436 RESID 82 (V): ----- 0.733 ----- -1.535 2.461 0.271 RESID 83 (I): ----- 0.343 ----- -1.178 2.815 0.092 RESID 84 (I): ----- 0.570 ----- -0.311 -1.790 0.157 RESID 85 (T): ----- 0.030 ----- 1.268 -0.139 2.446 RESID 86 (H): ----- -0.459 ----- 5.145 -4.070 -0.215 RESID 87 (A): ----- 0.167 ----- -0.043 -1.045 0.555 RESID 88 (H): ----- 0.648 ----- -2.022 1.763 -1.303 RESID 89 (A): ----- -0.547 ----- 0.492 0.659 0.162 RESID 90 (D): ----- -1.754 ----- 2.953 -3.749 -0.251 RESID 91 (R): ----- -0.431 ----- -1.306 ----- -1.159 RESID 92 (I): ----- -0.597 ----- 0.716 5.151 -0.437 RESID 93 (G): ----- ----- ----- -0.308 ----- 0.569 RESID 94 (G): ----- ----- ----- 0.720 ----- -0.199 RESID 95 (I): ----- 0.360 ----- -0.667 -0.001 -0.196 RESID 96 (K): ----- -0.105 ----- 1.402 -0.597 1.244 RESID 97 (T): ----- -0.190 ----- 1.352 -0.422 0.218 RESID 98 (L): ----- -0.194 ----- 0.396 -1.877 -0.595 RESID 99 (K): ----- -0.314 ----- 3.596 0.159 0.816 RESID 100 (E): ----- -0.317 ----- 1.584 -1.652 0.447 RESID 101 (R): ----- -0.138 ----- -0.299 0.076 -0.151 RESID 102 (G): ----- ----- ----- 1.900 ----- 0.226 RESID 103 (I): ----- -0.528 ----- 0.408 -0.338 0.215 RESID 104 (K): ----- -0.484 ----- 2.853 -0.898 -0.504 RESID 105 (A): ----- 0.232 ----- -0.953 -1.099 -0.020 RESID 106 (H): ----- 0.652 ----- -1.106 -0.676 1.282 RESID 107 (S): ----- 0.284 ----- 0.798 1.707 0.218 RESID 108 (T): ----- 0.435 ----- 1.130 0.870 1.832 RESID 109 (A): ----- 0.198 ----- 0.874 -0.690 0.022 RESID 110 (L): ----- 0.102 ----- 0.267 -0.806 0.294 RESID 111 (T): ----- -0.085 ----- 0.463 -0.583 0.605 RESID 112 (A): ----- -0.496 ----- 1.604 -0.959 -0.238 RESID 113 (E): ----- -0.040 ----- 0.472 0.013 0.188 RESID 114 (L): ----- -0.269 ----- 1.514 -1.096 1.009 RESID 115 (A): ----- -0.109 ----- 0.765 0.122 1.277 RESID 116 (K): ----- 0.293 ----- 0.549 0.418 -0.079 RESID 117 (K): ----- ----- ----- ----- 0.544 0.117 RESID 118 (N): ----- 0.131 ----- -0.243 -0.399 -0.081 RESID 119 (G): ----- ----- ----- 1.123 ----- -0.141 RESID 120 (Y): ----- 0.515 ----- -1.642 1.801 0.990 RESID 121 (E): ----- -0.196 ----- 0.931 0.138 -0.919 RESID 122 (E): ----- 0.233 ----- -1.045 2.108 0.101 RESID 123 (P): ----- 0.291 ----- -0.790 -1.559 ----- RESID 124 (L): ----- -0.044 ----- 1.599 2.382 0.547 RESID 125 (G): ----- ----- ----- 1.459 ----- -0.511 RESID 126 (D): ----- -0.297 ----- 0.149 -1.707 1.922 RESID 127 (L): ----- -0.257 ----- 1.432 -3.633 0.833 RESID 128 (Q): ----- -0.054 ----- -0.801 -0.681 -0.177 RESID 129 (T): ----- 0.418 ----- 3.502 -1.347 0.017 RESID 130 (V): ----- 0.863 ----- 0.103 0.420 -0.049 RESID 131 (T): ----- 0.132 ----- 0.990 0.940 -0.261 RESID 132 (N): ----- 0.398 ----- 0.076 2.313 0.111 RESID 133 (L): ----- 0.270 ----- -0.928 3.064 1.373 RESID 134 (K): ----- 0.300 ----- -0.468 0.651 0.232 RESID 135 (F): ----- 0.152 ----- -1.239 3.405 0.133 RESID 136 (G): ----- ----- ----- 2.402 ----- 1.321 RESID 137 (N): ----- -0.115 ----- 0.507 0.042 ----- RESID 138 (M): ----- 0.321 ----- 0.456 -2.761 0.751 RESID 139 (K): ----- 0.069 ----- 0.481 1.800 -0.427 RESID 140 (V): ----- -0.006 ----- 0.813 0.751 -0.043 RESID 141 (E): ----- 0.732 ----- -0.841 0.423 0.180 RESID 142 (T): ----- 0.888 ----- -2.286 -0.926 1.016 RESID 143 (F): ----- 1.243 ----- -3.290 0.518 ----- RESID 144 (Y): ----- 0.359 ----- -0.349 -0.596 0.841 RESID 145 (P): ----- -0.493 ----- -0.801 -0.100 ----- RESID 146 (G): ----- ----- ----- -0.848 ----- ----- RESID 147 (K): ----- -0.185 ----- 0.123 1.769 -0.111 RESID 148 (G): ----- ----- ----- 2.090 ----- 0.250 RESID 149 (H): ----- -0.726 ----- 1.500 -2.600 -1.120 RESID 150 (T): ----- 0.008 ----- 0.270 0.989 0.452 RESID 151 (E): ----- -0.430 ----- -0.781 0.739 0.710 RESID 152 (D): ----- -0.201 ----- 1.879 2.225 1.485 RESID 153 (N): ----- -0.080 ----- 1.379 -1.310 -1.133 RESID 154 (I): ----- 0.824 ----- 0.213 0.175 0.521 RESID 155 (V): ----- 0.461 ----- -0.831 -1.251 0.406 RESID 156 (V): ----- 0.833 ----- -1.304 1.695 0.080 RESID 157 (W): ----- 0.559 ----- -0.867 0.518 0.879 RESID 158 (L): ----- 0.383 ----- -0.761 -1.571 1.228 RESID 159 (P): ----- -0.589 ----- 0.452 2.395 ----- RESID 160 (Q): ----- -0.121 ----- 0.968 -2.154 0.618 RESID 161 (Y): ----- 0.157 ----- -1.259 2.878 ----- RESID 162 (N): ----- -0.399 ----- 0.645 -0.684 -0.304 RESID 163 (I): ----- 0.336 ----- -0.144 3.503 -1.249 RESID 164 (L): ----- 0.327 ----- -0.677 2.189 0.947 RESID 165 (V): ----- -0.477 ----- 2.488 0.508 1.355 RESID 166 (G): ----- ----- ----- -0.587 ----- 0.288 RESID 167 (G): ----- ----- ----- 0.426 ----- 0.258 RESID 168 (C): ----- 0.072 ----- 2.283 3.378 -0.407 RESID 169 (L): ----- -0.504 ----- -1.432 1.610 -1.320 RESID 170 (V): ----- 0.288 ----- -0.865 1.475 0.295 RESID 171 (K): ----- 0.222 ----- -2.704 -1.935 0.260 RESID 172 (S): ----- 0.084 ----- -1.056 -0.367 0.513 RESID 173 (T): ----- -0.464 ----- -0.117 -0.135 -0.413 RESID 174 (S): ----- 0.156 ----- -0.338 0.035 0.258 RESID 175 (A): ----- 0.240 ----- -0.433 0.038 0.500 RESID 176 (K): ----- 0.042 ----- -2.159 -1.054 0.515 RESID 177 (D): ----- -0.065 ----- -0.056 -1.028 0.184 RESID 178 (L): ----- -0.124 ----- -1.244 -0.179 -0.305 RESID 179 (G): ----- ----- ----- 0.761 ----- 0.575 RESID 180 (N): ----- -0.007 ----- 0.331 -0.705 0.298 RESID 181 (V): ----- 0.198 ----- -0.022 0.191 0.275 RESID 182 (A): ----- 0.038 ----- 1.483 -0.636 0.217 RESID 183 (D): ----- 0.183 ----- -0.421 1.498 -0.266 RESID 184 (A): ----- -0.540 ----- 0.113 0.476 -0.154 RESID 185 (Y): ----- -0.146 ----- -0.688 0.494 0.077 RESID 186 (V): ----- 0.100 ----- 1.162 -0.116 0.092 RESID 187 (N): ----- 0.173 ----- -0.014 -0.222 0.280 RESID 188 (E): ----- 0.042 ----- 0.812 0.634 0.350 RESID 189 (W): ----- 0.280 ----- -1.817 1.928 -0.852 RESID 190 (S): ----- -0.021 ----- 0.119 -0.895 0.091 RESID 191 (T): ----- -0.154 ----- 0.453 -0.181 0.179 RESID 192 (S): ----- 0.124 ----- 0.052 -0.820 0.271 RESID 193 (I): ----- -0.028 ----- 0.645 -0.578 -0.317 RESID 194 (E): ----- 0.041 ----- 0.827 -0.116 0.855 RESID 195 (N): ----- -0.113 ----- -0.131 -1.891 0.554 RESID 196 (V): ----- -0.158 ----- 1.889 -0.035 0.014 RESID 197 (L): ----- -0.484 ----- 0.249 0.801 0.082 RESID 198 (K): ----- 0.010 ----- -0.898 1.032 0.656 RESID 199 (R): ----- -0.030 ----- 1.622 1.043 -0.148 RESID 200 (Y): ----- 0.059 ----- -2.072 -2.250 0.220 RESID 201 (R): ----- -0.268 ----- 0.869 0.229 -0.733 RESID 202 (N): ----- 0.153 ----- -0.428 -1.029 0.339 RESID 203 (I): ----- -0.160 ----- -0.780 2.989 0.132 RESID 204 (N): ----- 0.348 ----- 0.356 -1.029 0.581 RESID 205 (A): ----- 0.238 ----- -0.035 0.700 0.079 RESID 206 (V): ----- 0.725 ----- -1.028 2.002 0.317 RESID 207 (V): ----- 0.130 ----- -0.976 1.900 -0.075 RESID 208 (P): ----- 0.257 ----- -0.520 0.014 ----- RESID 209 (G): ----- ----- ----- 2.680 ----- -1.006 RESID 210 (H): ----- -0.231 ----- -0.011 -0.849 -0.055 RESID 211 (G): ----- ----- ----- -1.766 ----- 1.029 RESID 212 (E): ----- -0.190 ----- 2.049 -1.017 0.260 RESID 213 (V): ----- -0.567 ----- 1.404 0.371 0.059 RESID 214 (G): ----- ----- ----- 0.506 ----- -0.636 RESID 215 (D): ----- 0.256 ----- -0.199 -0.580 0.842 RESID 216 (K): ----- -0.088 ----- 1.054 0.151 -0.121 RESID 217 (G): ----- ----- ----- 0.162 ----- 1.311 RESID 218 (L): ----- 0.319 ----- 2.011 -0.062 0.527 RESID 219 (L): ----- -0.002 ----- 1.268 -1.132 0.383 RESID 220 (L): ----- 0.202 ----- 0.105 -1.155 -0.124 RESID 221 (H): ----- 0.306 ----- -0.783 0.226 0.361 RESID 222 (T): ----- 0.815 ----- 2.764 0.807 -0.413 RESID 223 (L): ----- 0.122 ----- -0.062 0.228 0.179 RESID 224 (D): ----- 0.084 ----- 0.798 0.017 -0.497 RESID 225 (L): ----- -0.055 ----- -0.086 0.225 0.260 RESID 226 (L): ----- -0.066 ----- -0.812 1.462 -0.414 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 243 Average Difference: -0.078 +/- 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: 1.381 ppm Count: 222 Average Difference: -0.256 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 199 Average Difference: -0.145 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 210 Average Difference: -0.253 +/- 0.631 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.866 -0.461 RESID 3 (K): CA 56.151 56.151 56.005 0.146 RESID 3 (K): H 8.477 8.477 8.398 0.079 RESID 4 (V): HA 4.189 4.189 4.558 -0.369 RESID 4 (V): CA 62.161 62.161 60.613 1.548 RESID 4 (V): H 8.249 8.249 8.123 0.126 RESID 5 (E): HA 4.400 4.400 4.604 -0.204 RESID 5 (E): CA 56.208 56.208 56.219 -0.012 RESID 5 (E): CB 30.651 30.651 30.874 -0.223 RESID 6 (K): HA 4.461 4.461 4.846 -0.385 RESID 6 (K): CA 56.066 56.066 55.453 0.613 RESID 6 (K): CB 33.256 33.256 35.572 -2.316 RESID 6 (K): H 8.391 8.391 8.173 0.218 RESID 7 (T): HA 4.325 4.325 4.714 -0.389 RESID 7 (T): CA 63.394 63.394 61.253 2.141 RESID 7 (T): CB 69.625 69.625 70.815 -1.190 RESID 7 (T): H 8.378 8.378 8.120 0.258 RESID 8 (V): HA 5.177 5.177 4.017 1.160 RESID 8 (V): CA 61.341 61.341 62.974 -1.633 RESID 8 (V): CB 34.907 34.907 31.905 3.002 RESID 8 (V): H 8.160 8.160 8.609 -0.449 RESID 9 (I): HA 4.512 4.512 4.326 0.186 RESID 9 (I): CA 60.353 60.353 60.035 0.318 RESID 9 (I): CB 40.270 40.270 38.453 1.817 RESID 9 (I): H 9.317 9.317 8.338 0.979 RESID 10 (K): HA 5.603 5.603 4.994 0.609 RESID 10 (K): CA 54.527 54.527 54.727 -0.200 RESID 10 (K): CB 37.068 37.068 36.375 0.693 RESID 10 (K): H 8.585 8.585 8.154 0.431 RESID 11 (N): HA 4.827 4.827 4.752 0.075 RESID 11 (N): CA 51.781 51.781 53.233 -1.452 RESID 11 (N): CB 37.655 37.655 40.295 -2.640 RESID 11 (N): H 8.480 8.480 8.407 0.073 RESID 12 (E): HA 4.097 4.097 4.109 -0.012 RESID 12 (E): CA 60.285 60.285 59.004 1.281 RESID 12 (E): CB 29.696 29.696 29.713 -0.017 RESID 12 (E): H 8.954 8.954 8.809 0.145 RESID 13 (T): HA 4.349 4.349 4.335 0.014 RESID 13 (T): CA 61.505 61.505 62.693 -1.188 RESID 13 (T): CB 69.555 69.555 69.555 -0.000 RESID 13 (T): H 7.458 7.458 8.063 -0.605 RESID 14 (G): CA 46.221 46.221 45.140 1.081 RESID 14 (G): H 7.697 7.697 8.207 -0.510 RESID 15 (T): HA 4.224 4.224 4.103 0.121 RESID 15 (T): CA 63.060 63.060 64.933 -1.873 RESID 15 (T): CB 70.027 70.027 69.170 0.857 RESID 15 (T): H 8.184 8.184 7.892 0.292 RESID 16 (I): HA 5.043 5.043 5.143 -0.100 RESID 16 (I): CA 61.327 61.327 59.556 1.771 RESID 16 (I): CB 41.857 41.857 42.084 -0.227 RESID 16 (I): H 7.896 7.896 7.810 0.086 RESID 17 (S): HA 5.620 5.620 5.312 0.308 RESID 17 (S): CA 56.386 56.386 57.875 -1.489 RESID 17 (S): CB 66.695 66.695 65.938 0.757 RESID 17 (S): H 9.189 9.189 8.411 0.778 RESID 18 (I): HA 5.915 5.915 5.313 0.602 RESID 18 (I): CA 59.398 59.398 59.514 -0.116 RESID 18 (I): CB 40.734 40.734 42.456 -1.722 RESID 18 (I): H 9.456 9.456 8.818 0.638 RESID 19 (S): HA 5.696 5.696 4.458 1.238 RESID 19 (S): CA 56.332 56.332 57.263 -0.931 RESID 19 (S): CB 65.676 65.676 65.047 0.629 RESID 19 (S): H 9.407 9.407 8.721 0.686 RESID 20 (Q): HA 2.930 2.930 2.045 0.885 RESID 20 (Q): CA 58.384 58.384 56.189 2.195 RESID 20 (Q): CB 29.037 29.037 28.154 0.883 RESID 20 (Q): H 8.378 8.378 8.037 0.341 RESID 21 (L): HA 4.521 4.521 4.344 0.177 RESID 21 (L): CA 56.288 56.288 55.062 1.226 RESID 21 (L): CB 42.822 42.822 43.356 -0.534 RESID 21 (L): H 8.653 8.653 8.483 0.170 RESID 22 (N): HA 4.484 4.484 4.716 -0.232 RESID 22 (N): CA 52.416 52.416 52.949 -0.533 RESID 22 (N): CB 39.386 39.386 39.828 -0.442 RESID 22 (N): H 8.300 8.300 8.095 0.205 RESID 23 (K): HA 3.998 3.998 4.065 -0.067 RESID 23 (K): CA 60.115 60.115 60.135 -0.020 RESID 23 (K): CB 32.364 32.364 30.949 1.415 RESID 24 (N): HA 5.214 5.214 4.725 0.489 RESID 24 (N): CA 54.183 54.183 54.030 0.153 RESID 24 (N): CB 40.607 40.607 39.227 1.380 RESID 24 (N): H 8.401 8.401 8.152 0.249 RESID 25 (V): HA 4.889 4.889 4.092 0.797 RESID 25 (V): CA 62.557 62.557 63.467 -0.910 RESID 25 (V): CB 33.866 33.866 32.114 1.752 RESID 25 (V): H 7.683 7.683 6.981 0.702 RESID 26 (W): HA 5.391 5.391 5.309 0.082 RESID 26 (W): CA 55.442 55.442 55.830 -0.388 RESID 26 (W): CB 31.048 31.048 34.080 -3.032 RESID 26 (W): H 9.543 9.543 9.116 0.427 RESID 27 (V): HA 4.849 4.849 4.592 0.257 RESID 27 (V): CA 61.778 61.778 61.254 0.524 RESID 27 (V): CB 34.214 34.214 33.441 0.773 RESID 27 (V): H 9.990 9.990 8.758 1.232 RESID 28 (H): HA 5.792 5.792 5.522 0.270 RESID 28 (H): CA 53.735 53.735 53.632 0.103 RESID 28 (H): CB 32.822 32.822 31.566 1.256 RESID 28 (H): H 8.539 8.539 8.583 -0.044 RESID 29 (T): HA 6.150 6.150 5.065 1.085 RESID 29 (T): CA 61.191 61.191 61.233 -0.042 RESID 29 (T): CB 72.886 72.886 70.894 1.992 RESID 29 (T): H 9.426 9.426 8.793 0.633 RESID 30 (E): HA 6.002 6.002 5.654 0.348 RESID 30 (E): CA 54.716 54.716 53.590 1.126 RESID 30 (E): H 8.932 8.932 8.421 0.511 RESID 31 (L): HA 4.670 4.670 4.969 -0.299 RESID 31 (L): CA 53.856 53.856 53.567 0.289 RESID 31 (L): CB 42.507 42.507 44.968 -2.461 RESID 31 (L): H 8.724 8.724 7.957 0.767 RESID 32 (G): CA 42.653 42.653 44.301 -1.648 RESID 32 (G): H 8.197 8.197 7.843 0.354 RESID 33 (S): HA 4.927 4.927 4.720 0.207 RESID 33 (S): CA 56.653 56.653 57.310 -0.657 RESID 33 (S): CB 63.986 63.986 66.462 -2.476 RESID 33 (S): H 7.519 7.519 7.498 0.021 RESID 34 (F): HA 4.730 4.730 4.620 0.110 RESID 34 (F): CA 57.640 57.640 58.330 -0.689 RESID 34 (F): CB 41.378 41.378 40.044 1.333 RESID 34 (F): H 8.754 8.754 8.466 0.288 RESID 35 (N): HA 4.270 4.270 4.413 -0.143 RESID 35 (N): CA 53.816 53.816 55.368 -1.552 RESID 35 (N): CB 37.514 37.514 36.946 0.568 RESID 36 (G): CA 45.483 45.483 45.267 0.216 RESID 36 (G): H 8.494 8.494 8.166 0.328 RESID 37 (E): HA 4.624 4.624 4.432 0.192 RESID 37 (E): CA 54.568 54.568 54.982 -0.414 RESID 37 (E): CB 32.392 32.392 31.807 0.585 RESID 37 (E): H 7.754 7.754 7.759 -0.005 RESID 38 (A): HA 4.914 4.914 4.100 0.814 RESID 38 (A): CA 51.302 51.302 53.028 -1.726 RESID 38 (A): CB 19.199 19.199 19.500 -0.301 RESID 38 (A): H 8.453 8.453 8.457 -0.004 RESID 39 (V): HA 4.789 4.789 4.517 0.272 RESID 39 (V): CA 58.905 58.905 58.839 0.066 RESID 39 (V): CB 34.860 34.860 34.932 -0.072 RESID 39 (V): H 8.447 8.447 7.866 0.581 RESID 40 (P): HA 5.799 5.799 5.270 0.529 RESID 40 (P): CA 62.313 62.313 62.756 -0.443 RESID 40 (P): CB 32.383 32.383 32.868 -0.485 RESID 41 (S): HA 4.786 4.786 4.700 0.086 RESID 41 (S): CA 57.995 57.995 56.563 1.432 RESID 41 (S): CB 65.219 65.219 64.565 0.654 RESID 41 (S): H 9.150 9.150 9.154 -0.004 RESID 42 (N): HA 6.324 6.324 4.589 1.735 RESID 42 (N): CA 51.229 51.229 53.804 -2.575 RESID 42 (N): CB 42.875 42.875 39.077 3.798 RESID 42 (N): H 8.497 8.497 8.421 0.076 RESID 43 (G): CA 44.119 44.119 44.546 -0.427 RESID 43 (G): H 8.680 8.680 7.926 0.754 RESID 44 (L): HA 5.738 5.738 4.976 0.762 RESID 44 (L): CA 53.088 53.088 55.534 -2.446 RESID 44 (L): CB 49.706 49.706 47.444 2.262 RESID 44 (L): H 9.087 9.087 7.850 1.237 RESID 45 (V): HA 4.574 4.574 5.074 -0.500 RESID 45 (V): CA 62.195 62.195 60.822 1.373 RESID 45 (V): CB 34.244 34.244 35.228 -0.984 RESID 45 (V): H 10.055 10.055 9.054 1.001 RESID 46 (L): HA 5.150 5.150 4.854 0.296 RESID 46 (L): CA 52.895 52.895 53.609 -0.714 RESID 46 (L): CB 42.210 42.210 42.591 -0.381 RESID 46 (L): H 9.551 9.551 8.707 0.844 RESID 47 (N): HA 4.692 4.692 4.407 0.285 RESID 47 (N): CA 52.184 52.184 50.760 1.424 RESID 47 (N): CB 37.987 37.987 37.468 0.519 RESID 47 (N): H 8.851 8.851 8.565 0.286 RESID 48 (T): HA 5.213 5.213 4.150 1.063 RESID 48 (T): CA 60.090 60.090 63.205 -3.115 RESID 48 (T): CB 71.958 71.958 69.509 2.449 RESID 48 (T): H 7.355 7.355 7.393 -0.038 RESID 49 (S): HA 4.309 4.309 4.669 -0.360 RESID 49 (S): CA 60.304 60.304 59.010 1.294 RESID 49 (S): CB 62.910 62.910 62.499 0.411 RESID 50 (K): HA 4.717 4.717 4.570 0.147 RESID 50 (K): CA 54.915 54.915 55.439 -0.524 RESID 50 (K): CB 33.337 33.337 33.859 -0.522 RESID 50 (K): H 8.146 8.146 7.320 0.826 RESID 51 (G): CA 44.595 44.595 44.438 0.157 RESID 51 (G): H 7.324 7.324 7.434 -0.110 RESID 52 (L): HA 5.201 5.201 4.475 0.726 RESID 52 (L): CA 53.686 53.686 55.597 -1.911 RESID 52 (L): CB 44.123 44.123 42.411 1.712 RESID 52 (L): H 9.021 9.021 8.026 0.995 RESID 53 (V): HA 4.881 4.881 4.593 0.288 RESID 53 (V): CA 59.764 59.764 60.676 -0.912 RESID 53 (V): CB 34.605 34.605 35.441 -0.836 RESID 53 (V): H 8.604 8.604 7.718 0.886 RESID 54 (L): HA 5.663 5.663 5.098 0.565 RESID 54 (L): CA 52.640 52.640 53.280 -0.640 RESID 54 (L): CB 43.750 43.750 43.842 -0.092 RESID 54 (L): H 8.580 8.580 8.927 -0.347 RESID 55 (V): HA 4.390 4.390 3.911 0.479 RESID 55 (V): CA 64.123 64.123 64.027 0.096 RESID 55 (V): CB 31.141 31.141 31.448 -0.307 RESID 55 (V): H 9.383 9.383 8.774 0.609 RESID 56 (D): HA 4.671 4.671 4.760 -0.089 RESID 56 (D): CA 58.477 58.477 53.043 5.434 RESID 56 (D): CB 41.676 41.676 42.225 -0.549 RESID 56 (D): H 9.295 9.295 7.686 1.609 RESID 57 (S): HA 4.403 4.403 4.512 -0.109 RESID 57 (S): CA 55.002 55.002 59.403 -4.401 RESID 57 (S): CB 65.986 65.986 63.832 2.154 RESID 57 (S): H 8.292 8.292 8.160 0.132 RESID 58 (S): HA 4.451 4.451 4.735 -0.284 RESID 58 (S): CA 57.535 57.535 56.847 0.688 RESID 58 (S): CB 64.055 64.055 64.719 -0.664 RESID 58 (S): H 7.694 7.694 8.374 -0.680 RESID 59 (W): HA 4.256 4.256 4.643 -0.387 RESID 59 (W): CA 58.455 58.455 60.314 -1.859 RESID 59 (W): CB 31.091 31.091 30.186 0.905 RESID 59 (W): H 7.501 7.501 8.750 -1.249 RESID 60 (D): HA 4.609 4.609 5.118 -0.509 RESID 60 (D): CA 52.535 52.535 53.369 -0.834 RESID 60 (D): CB 42.808 42.808 44.774 -1.966 RESID 60 (D): H 7.353 7.353 7.631 -0.278 RESID 61 (D): HA 4.589 4.589 4.429 0.160 RESID 61 (D): CA 59.208 59.208 57.547 1.661 RESID 61 (D): CB 42.248 42.248 40.855 1.393 RESID 61 (D): H 8.815 8.815 8.702 0.113 RESID 62 (K): HA 4.097 4.097 4.245 -0.148 RESID 62 (K): CA 60.055 60.055 58.559 1.496 RESID 62 (K): CB 32.142 32.142 32.524 -0.382 RESID 62 (K): H 8.207 8.207 8.199 0.008 RESID 63 (L): HA 4.212 4.212 4.278 -0.066 RESID 63 (L): CA 57.786 57.786 57.214 0.572 RESID 63 (L): CB 43.917 43.917 42.292 1.625 RESID 63 (L): H 9.540 9.540 7.727 1.813 RESID 64 (T): HA 4.240 4.240 3.981 0.259 RESID 64 (T): CA 67.679 67.679 66.072 1.607 RESID 64 (T): CB 68.510 68.510 68.664 -0.154 RESID 64 (T): H 7.694 7.694 8.238 -0.544 RESID 65 (K): HA 3.685 3.685 3.925 -0.240 RESID 65 (K): CA 61.029 61.029 59.970 1.059 RESID 65 (K): CB 32.490 32.490 32.417 0.073 RESID 65 (K): H 8.611 8.611 7.645 0.966 RESID 66 (E): HA 4.056 4.056 4.153 -0.097 RESID 66 (E): CA 59.828 59.828 57.946 1.882 RESID 66 (E): CB 29.380 29.380 29.685 -0.305 RESID 66 (E): H 7.582 7.582 7.775 -0.193 RESID 67 (L): HA 4.041 4.041 4.133 -0.092 RESID 67 (L): CA 58.644 58.644 56.996 1.648 RESID 67 (L): CB 41.629 41.629 42.437 -0.807 RESID 67 (L): H 8.488 8.488 7.209 1.279 RESID 68 (I): HA 3.440 3.440 3.725 -0.285 RESID 68 (I): CA 65.421 65.421 64.693 0.728 RESID 68 (I): CB 37.573 37.573 37.439 0.134 RESID 68 (I): H 8.301 8.301 8.360 -0.059 RESID 69 (E): HA 4.051 4.051 4.231 -0.180 RESID 69 (E): H 8.322 8.322 7.822 0.500 RESID 70 (M): HA 4.058 4.058 4.399 -0.341 RESID 70 (M): CA 59.758 59.758 57.658 2.100 RESID 70 (M): CB 33.781 33.781 33.971 -0.190 RESID 70 (M): H 8.430 8.430 7.488 0.942 RESID 71 (V): HA 4.015 4.015 3.757 0.258 RESID 71 (V): CA 65.416 65.416 66.107 -0.691 RESID 71 (V): CB 30.979 30.979 31.651 -0.672 RESID 71 (V): H 8.478 8.478 7.240 1.238 RESID 72 (E): HA 4.522 4.522 4.537 -0.015 RESID 72 (E): CA 60.104 60.104 56.422 3.682 RESID 72 (E): CB 28.779 28.779 28.064 0.715 RESID 72 (E): H 8.827 8.827 7.659 1.168 RESID 73 (K): HA 4.115 4.115 4.402 -0.287 RESID 73 (K): CA 58.927 58.927 57.238 1.689 RESID 73 (K): CB 32.395 32.395 34.139 -1.744 RESID 73 (K): H 7.682 7.682 7.968 -0.286 RESID 74 (K): HA 3.933 3.933 4.289 -0.356 RESID 74 (K): CA 58.415 58.415 57.233 1.182 RESID 74 (K): CB 31.427 31.427 32.402 -0.975 RESID 75 (F): HA 4.454 4.454 4.492 -0.038 RESID 75 (F): CA 58.593 58.593 56.708 1.885 RESID 75 (F): CB 39.159 39.159 38.356 0.803 RESID 75 (F): H 8.154 8.154 7.321 0.833 RESID 76 (Q): HA 3.974 3.974 3.912 0.062 RESID 76 (Q): CA 56.453 56.453 56.754 -0.301 RESID 76 (Q): CB 25.875 25.875 26.064 -0.189 RESID 76 (Q): H 7.800 7.800 8.367 -0.567 RESID 77 (K): HA 4.595 4.595 4.478 0.117 RESID 77 (K): CA 54.703 54.703 54.692 0.011 RESID 77 (K): CB 37.541 37.541 36.493 1.048 RESID 77 (K): H 7.535 7.535 8.247 -0.712 RESID 78 (R): HA 4.537 4.537 4.491 0.046 RESID 78 (R): CA 54.332 54.332 54.356 -0.024 RESID 78 (R): CB 31.710 31.710 32.091 -0.381 RESID 78 (R): H 8.130 8.130 8.320 -0.190 RESID 79 (V): HA 4.576 4.576 4.275 0.301 RESID 79 (V): CA 62.193 62.193 62.450 -0.257 RESID 79 (V): CB 31.410 31.410 32.288 -0.878 RESID 79 (V): H 10.202 10.202 9.199 1.003 RESID 80 (T): HA 4.620 4.620 4.477 0.143 RESID 80 (T): CA 62.470 62.470 60.814 1.656 RESID 80 (T): CB 69.248 69.248 69.932 -0.684 RESID 80 (T): H 9.041 9.041 8.188 0.853 RESID 81 (D): HA 5.798 5.798 5.218 0.580 RESID 81 (D): CA 53.264 53.264 54.584 -1.321 RESID 81 (D): CB 47.722 47.722 44.681 3.041 RESID 81 (D): H 7.238 7.238 7.585 -0.347 RESID 82 (V): HA 5.561 5.561 4.816 0.745 RESID 82 (V): CA 59.421 59.421 61.135 -1.714 RESID 82 (V): CB 36.410 36.410 33.690 2.720 RESID 82 (V): H 9.434 9.434 8.981 0.453 RESID 83 (I): HA 4.500 4.500 4.090 0.410 RESID 83 (I): CA 61.020 61.020 62.008 -0.988 RESID 83 (I): CB 40.807 40.807 38.167 2.640 RESID 83 (I): H 8.861 8.861 8.933 -0.072 RESID 84 (I): HA 5.056 5.056 4.445 0.611 RESID 84 (I): CA 58.350 58.350 59.007 -0.657 RESID 84 (I): CB 37.697 37.697 38.463 -0.766 RESID 84 (I): H 8.597 8.597 8.525 0.072 RESID 85 (T): HA 4.411 4.411 4.254 0.157 RESID 85 (T): CA 64.165 64.165 63.582 0.583 RESID 85 (T): CB 70.032 70.032 69.984 0.048 RESID 85 (T): H 11.087 11.087 8.636 2.451 RESID 86 (H): HA 4.750 4.750 5.186 -0.436 RESID 86 (H): CA 58.114 58.114 53.150 4.964 RESID 86 (H): CB 28.153 28.153 32.051 -3.898 RESID 86 (H): H 7.150 7.150 7.018 0.132 RESID 87 (A): HA 4.341 4.341 4.328 0.013 RESID 87 (A): CA 51.532 51.532 51.415 0.117 RESID 87 (A): CB 17.393 17.393 18.515 -1.122 RESID 87 (A): H 8.764 8.764 8.478 0.286 RESID 88 (H): HA 5.402 5.402 4.655 0.747 RESID 88 (H): CA 52.580 52.580 54.984 -2.404 RESID 88 (H): CB 35.447 35.447 34.279 1.168 RESID 88 (H): H 6.264 6.264 7.681 -1.417 RESID 89 (A): HA 3.649 3.649 4.200 -0.551 RESID 89 (A): CA 55.973 55.973 55.554 0.419 RESID 89 (A): CB 19.881 19.881 19.222 0.659 RESID 89 (A): H 8.945 8.945 8.810 0.135 RESID 90 (D): HA 2.403 2.403 4.081 -1.678 RESID 90 (D): CA 56.569 56.569 53.983 2.586 RESID 90 (D): CB 36.149 36.149 39.374 -3.225 RESID 90 (D): H 8.199 8.199 8.404 -0.205 RESID 91 (R): HA 3.885 3.885 4.312 -0.427 RESID 91 (R): CA 54.637 54.637 56.604 -1.967 RESID 91 (R): H 6.732 6.732 7.782 -1.050 RESID 92 (I): HA 3.953 3.953 4.693 -0.740 RESID 92 (I): CA 60.877 60.877 59.694 1.183 RESID 92 (I): CB 42.620 42.620 37.001 5.619 RESID 92 (I): H 7.824 7.824 8.396 -0.572 RESID 93 (G): CA 47.287 47.287 47.542 -0.255 RESID 93 (G): H 8.442 8.442 7.913 0.529 RESID 94 (G): CA 44.545 44.545 43.790 0.755 RESID 94 (G): H 7.261 7.261 7.929 -0.668 RESID 95 (I): HA 3.935 3.935 3.637 0.298 RESID 95 (I): CA 63.878 63.878 64.539 -0.661 RESID 95 (I): CB 38.268 38.268 38.414 -0.146 RESID 95 (I): H 8.182 8.182 8.403 -0.221 RESID 96 (K): HA 3.952 3.952 4.146 -0.194 RESID 96 (K): CA 61.362 61.362 58.721 2.642 RESID 96 (K): CB 31.499 31.499 31.837 -0.338 RESID 96 (K): H 9.288 9.288 7.931 1.357 RESID 97 (T): HA 3.855 3.855 4.108 -0.253 RESID 97 (T): CA 67.432 67.432 65.701 1.731 RESID 97 (T): CB 68.034 68.034 68.904 -0.870 RESID 97 (T): H 7.923 7.923 7.750 0.173 RESID 98 (L): HA 3.810 3.810 3.984 -0.174 RESID 98 (L): CA 58.135 58.135 57.847 0.288 RESID 98 (L): CB 39.332 39.332 41.698 -2.366 RESID 98 (L): H 7.697 7.697 8.233 -0.536 RESID 99 (K): HA 4.114 4.114 4.328 -0.214 RESID 99 (K): CA 59.620 59.620 56.447 3.172 RESID 99 (K): CB 31.762 31.762 31.616 0.146 RESID 99 (K): H 8.292 8.292 7.368 0.924 RESID 100 (E): HA 4.101 4.101 4.418 -0.317 RESID 100 (E): CA 59.229 59.229 57.444 1.785 RESID 100 (E): CB 29.644 29.644 31.428 -1.784 RESID 100 (E): H 8.499 8.499 7.876 0.623 RESID 101 (R): HA 4.427 4.427 4.530 -0.103 RESID 101 (R): CA 55.717 55.717 56.037 -0.320 RESID 101 (R): CB 31.584 31.584 30.695 0.889 RESID 101 (R): H 7.511 7.511 7.748 -0.237 RESID 102 (G): CA 46.395 46.395 45.153 1.242 RESID 102 (G): H 7.886 7.886 8.265 -0.379 RESID 103 (I): HA 3.601 3.601 4.158 -0.557 RESID 103 (I): CA 61.475 61.475 60.573 0.902 RESID 103 (I): CB 38.442 38.442 38.994 -0.552 RESID 103 (I): H 8.115 8.115 7.676 0.439 RESID 104 (K): HA 3.994 3.994 4.474 -0.480 RESID 104 (K): CA 57.243 57.243 54.029 3.213 RESID 104 (K): CB 33.070 33.070 33.656 -0.586 RESID 104 (K): H 7.444 7.444 8.325 -0.881 RESID 105 (A): HA 4.942 4.942 4.636 0.306 RESID 105 (A): CA 49.317 49.317 50.411 -1.094 RESID 105 (A): CB 17.978 17.978 18.753 -0.775 RESID 105 (A): H 8.639 8.639 8.722 -0.083 RESID 106 (H): HA 5.102 5.102 4.393 0.709 RESID 106 (H): CA 56.152 56.152 57.451 -1.299 RESID 106 (H): CB 29.570 29.570 30.334 -0.763 RESID 106 (H): H 9.346 9.346 7.949 1.397 RESID 107 (S): HA 4.987 4.987 4.714 0.273 RESID 107 (S): CA 58.507 58.507 57.310 1.197 RESID 107 (S): CB 67.160 67.160 65.289 1.871 RESID 107 (S): H 8.509 8.509 8.239 0.270 RESID 108 (T): HA 4.901 4.901 4.530 0.371 RESID 108 (T): CA 61.886 61.886 60.350 1.536 RESID 108 (T): CB 70.413 70.413 70.031 0.382 RESID 108 (T): H 10.128 10.128 8.094 2.034 RESID 109 (A): HA 4.157 4.157 3.992 0.165 RESID 109 (A): CA 55.979 55.979 55.735 0.244 RESID 109 (A): CB 17.745 17.745 18.363 -0.617 RESID 109 (A): H 9.041 9.041 8.681 0.360 RESID 110 (L): HA 4.234 4.234 4.048 0.186 RESID 110 (L): CA 57.791 57.791 57.420 0.371 RESID 110 (L): CB 40.935 40.935 40.731 0.204 RESID 110 (L): H 8.208 8.208 8.043 0.165 RESID 111 (T): HA 4.068 4.068 4.017 0.051 RESID 111 (T): CA 66.403 66.403 66.199 0.204 RESID 111 (T): CB 67.638 67.638 68.230 -0.591 RESID 111 (T): H 8.137 8.137 7.393 0.744 RESID 112 (A): HA 3.849 3.849 4.193 -0.344 RESID 112 (A): CA 55.888 55.888 54.484 1.404 RESID 112 (A): CB 17.294 17.294 18.049 -0.755 RESID 112 (A): H 7.444 7.444 7.757 -0.313 RESID 113 (E): HA 4.088 4.088 4.051 0.037 RESID 113 (E): CA 59.386 59.386 59.271 0.115 RESID 113 (E): CB 29.692 29.692 29.554 0.138 RESID 113 (E): H 7.997 7.997 7.713 0.284 RESID 114 (L): HA 4.086 4.086 4.242 -0.156 RESID 114 (L): CA 57.653 57.653 56.236 1.417 RESID 114 (L): CB 41.014 41.014 42.233 -1.219 RESID 114 (L): H 8.540 8.540 7.438 1.102 RESID 115 (A): HA 4.095 4.095 4.079 0.016 RESID 115 (A): CA 56.243 56.243 55.488 0.755 RESID 115 (A): CB 18.388 18.388 18.169 0.219 RESID 115 (A): H 8.820 8.820 7.495 1.325 RESID 116 (K): HA 4.372 4.372 4.081 0.291 RESID 116 (K): CA 59.279 59.279 58.727 0.552 RESID 116 (K): CB 32.241 32.241 31.784 0.457 RESID 116 (K): H 7.623 7.623 7.761 -0.138 RESID 117 (K): CB 32.613 32.613 32.305 0.308 RESID 117 (K): H 8.085 8.085 7.794 0.291 RESID 118 (N): HA 4.912 4.912 4.748 0.164 RESID 118 (N): CA 53.232 53.232 54.076 -0.844 RESID 118 (N): CB 39.311 39.311 40.476 -1.165 RESID 118 (N): H 8.077 8.077 8.180 -0.103 RESID 119 (G): CA 45.904 45.904 44.766 1.139 RESID 119 (G): H 7.781 7.781 7.990 -0.209 RESID 120 (Y): HA 4.833 4.833 4.324 0.509 RESID 120 (Y): CA 57.608 57.608 58.990 -1.382 RESID 120 (Y): CB 40.496 40.496 38.853 1.643 RESID 120 (Y): H 8.299 8.299 7.288 1.011 RESID 121 (E): HA 4.155 4.155 4.351 -0.196 RESID 121 (E): CA 57.018 57.018 56.019 1.000 RESID 121 (E): CB 30.259 30.259 30.092 0.167 RESID 121 (E): H 8.003 8.003 8.899 -0.896 RESID 122 (E): HA 4.397 4.397 4.183 0.214 RESID 122 (E): CA 55.238 55.238 56.216 -0.978 RESID 122 (E): CB 31.703 31.703 29.656 2.047 RESID 122 (E): H 8.268 8.268 8.160 0.108 RESID 123 (P): HA 4.756 4.756 4.482 0.274 RESID 123 (P): CA 61.664 61.664 62.449 -0.785 RESID 123 (P): CB 30.926 30.926 32.455 -1.528 RESID 124 (L): HA 4.005 4.005 4.047 -0.042 RESID 124 (L): CA 57.828 57.828 56.221 1.607 RESID 124 (L): CB 44.024 44.024 41.728 2.296 RESID 124 (L): H 8.829 8.829 8.254 0.575 RESID 125 (G): CA 47.138 47.138 45.579 1.559 RESID 125 (G): H 7.413 7.413 7.873 -0.460 RESID 126 (D): HA 4.473 4.473 4.755 -0.282 RESID 126 (D): CA 54.331 54.331 54.031 0.300 RESID 126 (D): CB 40.297 40.297 41.809 -1.512 RESID 126 (D): H 9.772 9.772 8.048 1.724 RESID 127 (L): HA 4.411 4.411 4.651 -0.240 RESID 127 (L): CA 54.710 54.710 53.479 1.231 RESID 127 (L): CB 41.142 41.142 45.029 -3.887 RESID 127 (L): H 8.521 8.521 7.539 0.982 RESID 128 (Q): HA 4.537 4.537 4.636 -0.098 RESID 128 (Q): CA 54.371 54.371 55.257 -0.886 RESID 128 (Q): CB 29.681 29.681 30.008 -0.327 RESID 128 (Q): H 7.960 7.960 8.271 -0.311 RESID 129 (T): HA 4.434 4.434 4.086 0.348 RESID 129 (T): CA 68.716 68.716 65.488 3.228 RESID 129 (T): CB 67.501 67.501 68.689 -1.188 RESID 129 (T): H 8.444 8.444 8.375 0.069 RESID 130 (V): HA 5.152 5.152 4.404 0.748 RESID 130 (V): CA 62.024 62.024 60.550 1.474 RESID 130 (V): CB 34.541 34.541 35.466 -0.925 RESID 130 (V): H 7.549 7.549 7.464 0.085 RESID 131 (T): HA 4.720 4.720 4.542 0.178 RESID 131 (T): CA 62.271 62.271 61.353 0.918 RESID 131 (T): CB 71.331 71.331 71.367 -0.036 RESID 131 (T): H 8.691 8.691 8.494 0.197 RESID 132 (N): HA 5.409 5.409 4.897 0.512 RESID 132 (N): CA 53.605 53.605 53.847 -0.242 RESID 132 (N): CB 40.850 40.850 38.289 2.561 RESID 132 (N): H 9.008 9.008 8.677 0.331 RESID 133 (L): HA 4.521 4.521 4.286 0.235 RESID 133 (L): CA 53.672 53.672 54.576 -0.904 RESID 133 (L): CB 45.607 45.607 42.602 3.006 RESID 133 (L): H 9.245 9.245 8.012 1.233 RESID 134 (K): HA 4.817 4.817 4.586 0.231 RESID 134 (K): CA 55.520 55.520 55.350 0.170 RESID 134 (K): CB 34.943 34.943 35.607 -0.664 RESID 134 (K): H 8.057 8.057 7.725 0.332 RESID 135 (F): HA 4.830 4.830 4.723 0.107 RESID 135 (F): CA 55.512 55.512 57.216 -1.704 RESID 135 (F): CB 41.064 41.064 39.814 1.250 RESID 135 (F): H 8.730 8.730 8.056 0.674 RESID 136 (G): CA 47.668 47.668 46.914 0.754 RESID 136 (G): H 8.873 8.873 8.591 0.282 RESID 137 (N): HA 4.731 4.731 4.914 -0.183 RESID 137 (N): CA 53.394 53.394 52.996 0.398 RESID 137 (N): CB 38.485 38.485 39.783 -1.298 RESID 138 (M): HA 5.130 5.130 4.785 0.345 RESID 138 (M): CA 55.040 55.040 53.839 1.201 RESID 138 (M): CB 34.025 34.025 36.318 -2.293 RESID 138 (M): H 8.306 8.306 7.743 0.563 RESID 139 (K): HA 4.787 4.787 4.691 0.096 RESID 139 (K): CA 55.971 55.971 55.323 0.648 RESID 139 (K): CB 34.958 34.958 33.680 1.278 RESID 139 (K): H 7.939 7.939 8.424 -0.485 RESID 140 (V): HA 4.675 4.675 4.974 -0.299 RESID 140 (V): CA 61.263 61.263 59.954 1.309 RESID 140 (V): CB 36.626 36.626 36.009 0.617 RESID 140 (V): H 8.674 8.674 8.760 -0.086 RESID 141 (E): HA 5.821 5.821 5.126 0.695 RESID 141 (E): CA 54.295 54.295 55.526 -1.231 RESID 141 (E): CB 34.236 34.236 33.623 0.613 RESID 141 (E): H 9.576 9.576 9.281 0.295 RESID 142 (T): HA 5.450 5.450 4.771 0.679 RESID 142 (T): CA 60.561 60.561 61.920 -1.359 RESID 142 (T): CB 68.968 68.968 70.057 -1.089 RESID 142 (T): H 9.592 9.592 8.460 1.132 RESID 143 (F): HA 6.000 6.000 4.900 1.100 RESID 143 (F): CA 54.743 54.743 58.205 -3.462 RESID 143 (F): CB 42.998 42.998 42.689 0.309 RESID 144 (Y): HA 5.283 5.283 4.902 0.381 RESID 144 (Y): CA 53.337 53.337 53.141 0.196 RESID 144 (Y): CB 38.585 38.585 39.304 -0.719 RESID 144 (Y): H 8.788 8.788 7.617 1.171 RESID 145 (P): HA 3.729 3.729 4.264 -0.535 RESID 145 (P): CA 62.473 62.473 63.374 -0.901 RESID 145 (P): CB 32.527 32.527 32.731 -0.204 RESID 146 (G): CA 43.399 43.399 44.349 -0.950 RESID 147 (K): HA 4.061 4.061 4.199 -0.138 RESID 147 (K): CA 56.102 56.102 55.976 0.126 RESID 147 (K): CB 34.099 34.099 32.295 1.804 RESID 147 (K): H 7.881 7.881 8.200 -0.319 RESID 148 (G): CA 47.594 47.594 45.610 1.984 RESID 148 (G): H 7.956 7.956 7.777 0.179 RESID 149 (H): HA 3.122 3.122 3.882 -0.760 RESID 149 (H): CA 58.862 58.862 57.902 0.960 RESID 149 (H): CB 27.259 27.259 30.110 -2.851 RESID 149 (H): H 6.821 6.821 7.828 -1.007 RESID 150 (T): HA 4.674 4.674 4.607 0.067 RESID 150 (T): CA 59.460 59.460 59.167 0.292 RESID 150 (T): CB 73.184 73.184 72.052 1.132 RESID 150 (T): H 7.367 7.367 6.978 0.389 RESID 151 (E): HA 3.532 3.532 3.801 -0.269 RESID 151 (E): CA 58.200 58.200 59.234 -1.034 RESID 151 (E): CB 30.725 30.725 29.968 0.757 RESID 151 (E): H 9.712 9.712 9.001 0.711 RESID 152 (D): HA 4.497 4.497 4.636 -0.139 RESID 152 (D): CA 53.742 53.742 51.627 2.115 RESID 152 (D): CB 41.849 41.849 39.504 2.345 RESID 152 (D): H 9.462 9.462 7.804 1.658 RESID 153 (N): HA 4.769 4.769 4.902 -0.133 RESID 153 (N): CA 54.234 54.234 52.910 1.323 RESID 153 (N): CB 39.357 39.357 40.575 -1.218 RESID 153 (N): H 6.492 6.492 7.726 -1.234 RESID 154 (I): HA 5.415 5.415 4.685 0.730 RESID 154 (I): CA 59.877 59.877 59.588 0.289 RESID 154 (I): CB 42.210 42.210 41.808 0.402 RESID 154 (I): H 8.511 8.511 8.109 0.402 RESID 155 (V): HA 5.157 5.157 4.664 0.493 RESID 155 (V): CA 58.866 58.866 58.997 -0.131 RESID 155 (V): CB 33.792 33.792 34.958 -1.166 RESID 155 (V): H 9.101 9.101 8.643 0.458 RESID 156 (V): HA 5.124 5.124 4.402 0.722 RESID 156 (V): CA 60.974 60.974 61.459 -0.485 RESID 156 (V): CB 34.934 34.934 34.241 0.693 RESID 156 (V): H 8.085 8.085 7.654 0.431 RESID 157 (W): HA 5.583 5.583 5.004 0.579 RESID 157 (W): CA 54.349 54.349 55.266 -0.917 RESID 157 (W): CB 34.325 34.325 34.199 0.126 RESID 157 (W): H 10.217 10.217 9.258 0.959 RESID 158 (L): HA 5.203 5.203 4.840 0.363 RESID 158 (L): CA 50.440 50.440 51.307 -0.867 RESID 158 (L): CB 41.222 41.222 42.934 -1.712 RESID 158 (L): H 8.041 8.041 6.822 1.219 RESID 159 (P): HA 3.721 3.721 4.291 -0.570 RESID 159 (P): CA 64.052 64.052 63.644 0.408 RESID 159 (P): CB 32.708 32.708 30.346 2.362 RESID 160 (Q): HA 3.956 3.956 4.065 -0.109 RESID 160 (Q): CA 57.278 57.278 56.399 0.879 RESID 160 (Q): CB 28.404 28.404 30.602 -2.199 RESID 160 (Q): H 8.853 8.853 8.183 0.670 RESID 161 (Y): HA 4.709 4.709 4.564 0.145 RESID 161 (Y): CA 56.464 56.464 57.814 -1.350 RESID 161 (Y): CB 42.225 42.225 39.239 2.986 RESID 162 (N): HA 3.363 3.363 3.800 -0.437 RESID 162 (N): CA 54.803 54.803 54.157 0.645 RESID 162 (N): CB 35.926 35.926 36.516 -0.590 RESID 162 (N): H 7.555 7.555 7.812 -0.257 RESID 163 (I): HA 4.561 4.561 4.443 0.118 RESID 163 (I): CA 60.430 60.430 60.710 -0.280 RESID 163 (I): CB 41.735 41.735 38.826 2.909 RESID 163 (I): H 6.216 6.216 7.252 -1.036 RESID 164 (L): HA 5.357 5.357 5.112 0.245 RESID 164 (L): CA 52.736 52.736 53.733 -0.997 RESID 164 (L): CB 46.315 46.315 45.903 0.412 RESID 164 (L): H 8.933 8.933 8.424 0.509 RESID 165 (V): HA 4.299 4.299 4.470 -0.171 RESID 165 (V): CA 62.192 62.192 60.384 1.808 RESID 165 (V): CB 30.301 30.301 30.537 -0.236 RESID 165 (V): H 10.434 10.434 8.331 2.103 RESID 166 (G): CA 45.835 45.835 46.528 -0.693 RESID 166 (G): H 8.808 8.808 8.451 0.357 RESID 167 (G): CA 45.287 45.287 44.885 0.403 RESID 167 (G): H 7.777 7.777 7.652 0.125 RESID 168 (C): HA 4.461 4.461 4.260 0.201 RESID 168 (C): CA 63.031 63.031 61.108 1.923 RESID 168 (C): CB 29.612 29.612 26.019 3.593 RESID 168 (C): H 8.204 8.204 8.566 -0.362 RESID 169 (L): HA 3.972 3.972 4.474 -0.502 RESID 169 (L): CA 56.335 56.335 57.923 -1.588 RESID 169 (L): CB 44.130 44.130 42.607 1.523 RESID 169 (L): H 6.680 6.680 7.941 -1.261 RESID 170 (V): HA 4.419 4.419 4.122 0.297 RESID 170 (V): CA 61.204 61.204 62.081 -0.877 RESID 170 (V): CB 34.117 34.117 31.719 2.398 RESID 170 (V): H 7.781 7.781 7.591 0.190 RESID 171 (K): HA 4.781 4.781 4.413 0.368 RESID 171 (K): CA 52.404 52.404 56.028 -3.624 RESID 171 (K): CB 32.301 32.301 33.417 -1.116 RESID 171 (K): H 8.488 8.488 7.803 0.685 RESID 172 (S): HA 4.594 4.594 4.437 0.157 RESID 172 (S): CA 57.699 57.699 58.458 -0.759 RESID 172 (S): CB 64.263 64.263 64.713 -0.450 RESID 172 (S): H 8.473 8.473 8.864 -0.391 RESID 173 (T): HA 3.100 3.100 3.651 -0.551 RESID 173 (T): CA 64.804 64.804 64.516 0.288 RESID 173 (T): CB 68.111 68.111 68.626 -0.516 RESID 173 (T): H 8.275 8.275 8.595 -0.320 RESID 174 (S): HA 4.345 4.345 4.266 0.079 RESID 174 (S): CA 58.978 58.978 59.261 -0.283 RESID 174 (S): CB 63.409 63.409 63.443 -0.034 RESID 174 (S): H 7.970 7.970 7.703 0.267 RESID 175 (A): HA 4.539 4.539 4.148 0.391 RESID 175 (A): CA 52.727 52.727 52.959 -0.232 RESID 175 (A): CB 19.661 19.661 19.619 0.042 RESID 175 (A): H 7.814 7.814 7.417 0.397 RESID 176 (K): HA 4.610 4.610 4.439 0.171 RESID 176 (K): CA 55.117 55.117 57.326 -2.209 RESID 176 (K): CB 33.117 33.117 33.739 -0.622 RESID 176 (K): H 8.914 8.914 8.735 0.179 RESID 177 (D): HA 4.690 4.690 4.706 -0.016 RESID 177 (D): CA 52.828 52.828 53.026 -0.198 RESID 177 (D): CB 42.912 42.912 42.164 0.748 RESID 177 (D): H 7.867 7.867 7.586 0.281 RESID 178 (L): HA 4.029 4.029 4.330 -0.301 RESID 178 (L): CA 55.498 55.498 55.654 -0.156 RESID 178 (L): CB 42.242 42.242 42.446 -0.204 RESID 178 (L): H 8.333 8.333 8.528 -0.195 RESID 179 (G): CA 45.294 45.294 44.250 1.044 RESID 179 (G): H 8.715 8.715 7.747 0.968 RESID 180 (N): HA 4.676 4.676 4.670 0.006 RESID 180 (N): CA 53.729 53.729 53.611 0.118 RESID 180 (N): CB 38.246 38.246 38.857 -0.611 RESID 180 (N): H 8.855 8.855 8.422 0.433 RESID 181 (V): HA 4.751 4.751 4.516 0.235 RESID 181 (V): CA 60.486 60.486 60.949 -0.463 RESID 181 (V): CB 31.566 31.566 31.201 0.365 RESID 181 (V): H 8.524 8.524 8.190 0.334 RESID 182 (A): HA 4.154 4.154 4.165 -0.011 RESID 182 (A): CA 55.955 55.955 54.301 1.654 RESID 182 (A): CB 18.480 18.480 18.987 -0.507 RESID 182 (A): H 8.189 8.189 8.079 0.110 RESID 183 (D): HA 4.920 4.920 4.814 0.106 RESID 183 (D): CA 52.898 52.898 53.573 -0.675 RESID 183 (D): CB 41.451 41.451 40.344 1.107 RESID 183 (D): H 8.082 8.082 8.602 -0.520 RESID 184 (A): HA 4.419 4.419 4.503 -0.084 RESID 184 (A): CA 51.222 51.222 51.360 -0.138 RESID 184 (A): CB 22.332 22.332 22.355 -0.023 RESID 184 (A): H 7.058 7.058 7.319 -0.261 RESID 185 (Y): HA 4.646 4.646 4.798 -0.151 RESID 185 (Y): CA 56.712 56.712 57.131 -0.419 RESID 185 (Y): CB 38.371 38.371 38.101 0.270 RESID 185 (Y): H 8.844 8.844 8.881 -0.037 RESID 186 (V): HA 4.120 4.120 4.018 0.102 RESID 186 (V): CA 67.234 67.234 65.776 1.458 RESID 186 (V): CB 31.720 31.720 31.677 0.043 RESID 186 (V): H 8.626 8.626 8.535 0.091 RESID 187 (N): HA 4.801 4.801 4.645 0.156 RESID 187 (N): CA 55.707 55.707 55.662 0.045 RESID 187 (N): CB 38.024 38.024 38.439 -0.415 RESID 187 (N): H 8.887 8.887 8.564 0.323 RESID 188 (E): HA 4.505 4.505 4.490 0.015 RESID 188 (E): CA 58.127 58.127 57.101 1.026 RESID 188 (E): CB 31.015 31.015 30.576 0.439 RESID 188 (E): H 7.957 7.957 7.638 0.319 RESID 189 (W): HA 4.712 4.712 4.393 0.319 RESID 189 (W): CA 59.561 59.561 61.742 -2.181 RESID 189 (W): CB 30.777 30.777 29.006 1.772 RESID 189 (W): H 8.065 8.065 8.954 -0.889 RESID 190 (S): HA 4.021 4.021 4.061 -0.040 RESID 190 (S): CA 62.020 62.020 62.190 -0.170 RESID 190 (S): CB 62.016 62.016 63.025 -1.009 RESID 190 (S): H 8.468 8.468 8.315 0.153 RESID 191 (T): HA 4.035 4.035 4.137 -0.102 RESID 191 (T): CA 66.332 66.332 65.700 0.632 RESID 191 (T): CB 68.522 68.522 68.895 -0.373 RESID 191 (T): H 7.580 7.580 7.398 0.182 RESID 192 (S): HA 4.247 4.247 4.173 0.074 RESID 192 (S): CA 62.217 62.217 62.401 -0.184 RESID 192 (S): CB 62.028 62.028 62.826 -0.798 RESID 192 (S): H 8.616 8.616 8.289 0.327 RESID 193 (I): HA 3.753 3.753 3.833 -0.080 RESID 193 (I): CA 64.397 64.397 64.271 0.126 RESID 193 (I): CB 35.777 35.777 36.963 -1.186 RESID 193 (I): H 8.172 8.172 8.479 -0.307 RESID 194 (E): HA 4.063 4.063 4.029 0.034 RESID 194 (E): CA 60.461 60.461 59.394 1.067 RESID 194 (E): CB 29.036 29.036 29.208 -0.172 RESID 194 (E): H 8.673 8.673 7.914 0.759 RESID 195 (N): HA 4.562 4.562 4.692 -0.130 RESID 195 (N): CA 55.659 55.659 55.803 -0.144 RESID 195 (N): CB 37.410 37.410 39.467 -2.057 RESID 195 (N): H 8.692 8.692 7.937 0.755 RESID 196 (V): HA 3.603 3.603 3.641 -0.038 RESID 196 (V): CA 67.544 67.544 66.342 1.202 RESID 196 (V): CB 31.517 31.517 31.967 -0.450 RESID 196 (V): H 7.775 7.775 7.879 -0.104 RESID 197 (L): HA 4.012 4.012 4.395 -0.383 RESID 197 (L): CA 57.450 57.450 57.593 -0.143 RESID 197 (L): CB 42.363 42.363 41.366 0.997 RESID 197 (L): H 8.167 8.167 8.229 -0.062 RESID 198 (K): HA 3.963 3.963 4.030 -0.067 RESID 198 (K): CA 58.050 58.050 58.529 -0.479 RESID 198 (K): CB 33.234 33.234 32.096 1.137 RESID 198 (K): H 8.043 8.043 7.371 0.672 RESID 199 (R): HA 3.622 3.622 3.643 -0.021 RESID 199 (R): CA 58.625 58.625 57.159 1.466 RESID 199 (R): CB 30.507 30.507 29.573 0.934 RESID 199 (R): H 7.119 7.119 7.391 -0.272 RESID 200 (Y): HA 4.439 4.439 4.401 0.038 RESID 200 (Y): CA 54.859 54.859 57.128 -2.269 RESID 200 (Y): CB 36.695 36.695 39.261 -2.566 RESID 200 (Y): H 7.276 7.276 7.122 0.154 RESID 201 (R): HA 4.269 4.269 4.576 -0.307 RESID 201 (R): CA 57.139 57.139 56.114 1.025 RESID 201 (R): CB 30.719 30.719 30.851 -0.132 RESID 201 (R): H 7.878 7.878 8.554 -0.676 RESID 202 (N): HA 4.990 4.990 4.885 0.105 RESID 202 (N): CA 52.524 52.524 52.998 -0.474 RESID 202 (N): CB 38.719 38.719 39.523 -0.804 RESID 202 (N): H 8.543 8.543 8.414 0.129 RESID 203 (I): HA 4.105 4.105 4.249 -0.144 RESID 203 (I): CA 62.847 62.847 63.481 -0.634 RESID 203 (I): CB 41.096 41.096 38.185 2.911 RESID 203 (I): H 8.291 8.291 8.092 0.199 RESID 204 (N): HA 5.132 5.132 4.774 0.358 RESID 204 (N): CA 54.513 54.513 54.088 0.425 RESID 204 (N): CB 39.761 39.761 41.388 -1.627 RESID 204 (N): H 9.450 9.450 8.915 0.535 RESID 205 (A): HA 5.051 5.051 4.842 0.209 RESID 205 (A): CA 51.456 51.456 51.551 -0.095 RESID 205 (A): CB 21.904 21.904 21.907 -0.003 RESID 205 (A): H 7.439 7.439 7.524 -0.085 RESID 206 (V): HA 5.302 5.302 5.055 0.247 RESID 206 (V): CA 60.200 60.200 60.780 -0.580 RESID 206 (V): CB 34.559 34.559 34.768 -0.209 RESID 206 (V): H 8.728 8.728 8.347 0.381 RESID 207 (V): HA 4.630 4.630 4.481 0.149 RESID 207 (V): CA 58.369 58.369 59.615 -1.246 RESID 207 (V): CB 33.700 33.700 32.942 0.758 RESID 207 (V): H 9.038 9.038 8.365 0.673 RESID 208 (P): HA 4.827 4.827 5.004 -0.177 RESID 208 (P): CA 62.077 62.077 62.519 -0.442 RESID 208 (P): CB 32.734 32.734 32.648 0.086 RESID 209 (G): CA 47.753 47.753 45.950 1.804 RESID 209 (G): H 7.352 7.352 8.421 -1.069 RESID 210 (H): HA 4.493 4.493 4.936 -0.443 RESID 210 (H): CA 55.379 55.379 54.808 0.571 RESID 210 (H): CB 31.233 31.233 30.709 0.524 RESID 210 (H): H 7.733 7.733 7.795 -0.062 RESID 211 (G): CA 43.749 43.749 45.824 -2.075 RESID 211 (G): H 9.424 9.424 8.725 0.699 RESID 212 (E): HA 4.250 4.250 4.517 -0.267 RESID 212 (E): CA 57.154 57.154 54.601 2.553 RESID 212 (E): CB 30.286 30.286 32.319 -2.033 RESID 212 (E): H 8.347 8.347 8.142 0.205 RESID 213 (V): HA 3.943 3.943 4.237 -0.294 RESID 213 (V): CA 64.058 64.058 62.646 1.412 RESID 213 (V): CB 32.179 32.179 32.042 0.137 RESID 213 (V): H 8.389 8.389 8.487 -0.098 RESID 214 (G): CA 45.688 45.688 45.539 0.149 RESID 214 (G): H 8.226 8.226 8.942 -0.716 RESID 215 (D): HA 4.913 4.913 4.699 0.214 RESID 215 (D): CA 52.726 52.726 53.063 -0.337 RESID 215 (D): CB 41.601 41.601 42.151 -0.549 RESID 215 (D): H 8.448 8.448 7.647 0.801 RESID 216 (K): HA 3.996 3.996 4.100 -0.104 RESID 216 (K): CA 59.964 59.964 58.704 1.260 RESID 216 (K): CB 32.526 32.526 32.401 0.125 RESID 216 (K): H 8.721 8.721 8.772 -0.051 RESID 217 (G): CA 47.213 47.213 46.900 0.313 RESID 217 (G): H 9.322 9.322 7.947 1.375 RESID 218 (L): HA 4.324 4.324 3.941 0.383 RESID 218 (L): CA 59.510 59.510 57.643 1.867 RESID 218 (L): CB 41.443 41.443 41.644 -0.201 RESID 218 (L): H 8.558 8.558 7.916 0.642 RESID 219 (L): HA 4.090 4.090 4.069 0.021 RESID 219 (L): CA 59.777 59.777 58.183 1.594 RESID 219 (L): CB 40.352 40.352 41.679 -1.327 RESID 219 (L): H 8.046 8.046 7.638 0.408 RESID 220 (L): HA 4.113 4.113 3.889 0.224 RESID 220 (L): CA 57.987 57.987 57.971 0.016 RESID 220 (L): CB 40.157 40.157 41.492 -1.335 RESID 220 (L): H 7.055 7.055 7.264 -0.209 RESID 221 (H): HA 4.519 4.519 4.243 0.276 RESID 221 (H): CA 58.962 58.962 59.547 -0.585 RESID 221 (H): CB 30.178 30.178 30.056 0.122 RESID 221 (H): H 8.837 8.837 8.658 0.179 RESID 222 (T): HA 4.479 4.479 3.713 0.766 RESID 222 (T): CA 68.781 68.781 67.174 1.607 RESID 222 (T): CB 68.705 68.705 68.754 -0.049 RESID 222 (T): H 7.730 7.730 8.269 -0.539 RESID 223 (L): HA 3.943 3.943 3.858 0.085 RESID 223 (L): CA 58.362 58.362 58.014 0.348 RESID 223 (L): CB 41.393 41.393 41.416 -0.023 RESID 223 (L): H 7.548 7.548 7.373 0.175 RESID 224 (D): HA 4.376 4.376 4.330 0.046 RESID 224 (D): CA 57.584 57.584 56.775 0.809 RESID 224 (D): CB 40.297 40.297 40.442 -0.145 RESID 224 (D): H 7.728 7.728 7.553 0.175 RESID 225 (L): HA 3.987 3.987 4.016 -0.029 RESID 225 (L): CA 56.306 56.306 56.399 -0.093 RESID 225 (L): CB 42.213 42.213 42.043 0.170 RESID 225 (L): H 7.474 7.474 7.233 0.241 RESID 226 (L): HA 4.044 4.044 4.088 -0.044 RESID 226 (L): CA 55.298 55.298 56.187 -0.889 RESID 226 (L): CB 43.788 43.788 42.379 1.409 RESID 226 (L): H 7.090 7.090 7.416 -0.326 N HA C CA CB H RESID 4 (V): ----- -0.369 ----- 1.548 ----- 0.126 RESID 5 (E): ----- -0.204 ----- -0.012 -0.223 ----- RESID 6 (K): ----- -0.385 ----- 0.613 -2.316 0.218 RESID 7 (T): ----- -0.389 ----- 2.141 -1.190 0.258 RESID 8 (V): ----- 1.160 ----- -1.633 3.002 -0.449 RESID 9 (I): ----- 0.186 ----- 0.318 1.817 0.979 RESID 10 (K): ----- 0.609 ----- -0.200 0.693 0.431 RESID 11 (N): ----- 0.075 ----- -1.452 -2.640 0.073 RESID 12 (E): ----- -0.012 ----- 1.281 -0.017 0.145 RESID 13 (T): ----- 0.014 ----- -1.188 -0.000 -0.605 RESID 14 (G): ----- ----- ----- 1.081 ----- -0.510 RESID 15 (T): ----- 0.121 ----- -1.873 0.857 0.292 RESID 16 (I): ----- -0.100 ----- 1.771 -0.227 0.086 RESID 17 (S): ----- 0.308 ----- -1.489 0.757 0.778 RESID 18 (I): ----- 0.602 ----- -0.116 -1.722 0.638 RESID 19 (S): ----- 1.238 ----- -0.931 0.629 0.686 RESID 20 (Q): ----- 0.885 ----- 2.195 0.883 0.341 RESID 21 (L): ----- 0.177 ----- 1.226 -0.534 0.170 RESID 22 (N): ----- -0.232 ----- -0.533 -0.442 0.205 RESID 23 (K): ----- -0.067 ----- -0.020 1.415 ----- RESID 24 (N): ----- 0.489 ----- 0.153 1.380 0.249 RESID 25 (V): ----- 0.797 ----- -0.910 1.752 0.702 RESID 26 (W): ----- 0.082 ----- -0.388 -3.032 0.427 RESID 27 (V): ----- 0.257 ----- 0.524 0.773 1.232 RESID 28 (H): ----- 0.270 ----- 0.103 1.256 -0.044 RESID 29 (T): ----- 1.085 ----- -0.042 1.992 0.633 RESID 30 (E): ----- 0.348 ----- 1.126 ----- 0.511 RESID 31 (L): ----- -0.299 ----- 0.289 -2.461 0.767 RESID 32 (G): ----- ----- ----- -1.648 ----- 0.354 RESID 33 (S): ----- 0.207 ----- -0.657 -2.476 0.021 RESID 34 (F): ----- 0.110 ----- -0.689 1.333 0.288 RESID 35 (N): ----- -0.143 ----- -1.552 0.568 ----- RESID 36 (G): ----- ----- ----- 0.216 ----- 0.328 RESID 37 (E): ----- 0.192 ----- -0.414 0.585 -0.005 RESID 38 (A): ----- 0.814 ----- -1.726 -0.301 -0.004 RESID 39 (V): ----- 0.272 ----- 0.066 -0.072 0.581 RESID 40 (P): ----- 0.529 ----- -0.443 -0.485 ----- RESID 41 (S): ----- 0.086 ----- 1.432 0.654 -0.004 RESID 42 (N): ----- 1.735 ----- -2.575 3.798 0.076 RESID 43 (G): ----- ----- ----- -0.427 ----- 0.754 RESID 44 (L): ----- 0.762 ----- -2.446 2.262 1.237 RESID 45 (V): ----- -0.500 ----- 1.373 -0.984 1.001 RESID 46 (L): ----- 0.296 ----- -0.714 -0.381 0.844 RESID 47 (N): ----- 0.285 ----- 1.424 0.519 0.286 RESID 48 (T): ----- 1.063 ----- -3.115 2.449 -0.038 RESID 49 (S): ----- -0.360 ----- 1.294 0.411 ----- RESID 50 (K): ----- 0.147 ----- -0.524 -0.522 0.826 RESID 51 (G): ----- ----- ----- 0.157 ----- -0.110 RESID 52 (L): ----- 0.726 ----- -1.911 1.712 0.995 RESID 53 (V): ----- 0.288 ----- -0.912 -0.836 0.886 RESID 54 (L): ----- 0.565 ----- -0.640 -0.092 -0.347 RESID 55 (V): ----- 0.479 ----- 0.096 -0.307 0.609 RESID 56 (D): ----- -0.089 ----- 5.434 -0.549 1.609 RESID 57 (S): ----- -0.109 ----- -4.401 2.154 0.132 RESID 58 (S): ----- -0.284 ----- 0.688 -0.664 -0.680 RESID 59 (W): ----- -0.387 ----- -1.859 0.905 -1.249 RESID 60 (D): ----- -0.509 ----- -0.834 -1.966 -0.278 RESID 61 (D): ----- 0.160 ----- 1.661 1.393 0.113 RESID 62 (K): ----- -0.148 ----- 1.496 -0.382 0.008 RESID 63 (L): ----- -0.066 ----- 0.572 1.625 1.813 RESID 64 (T): ----- 0.259 ----- 1.607 -0.154 -0.544 RESID 65 (K): ----- -0.240 ----- 1.059 0.073 0.966 RESID 66 (E): ----- -0.097 ----- 1.882 -0.305 -0.193 RESID 67 (L): ----- -0.092 ----- 1.648 -0.807 1.279 RESID 68 (I): ----- -0.285 ----- 0.728 0.134 -0.059 RESID 69 (E): ----- -0.180 ----- ----- ----- 0.500 RESID 70 (M): ----- -0.341 ----- 2.100 -0.190 0.942 RESID 71 (V): ----- 0.258 ----- -0.691 -0.672 1.238 RESID 72 (E): ----- -0.015 ----- 3.682 0.715 1.168 RESID 73 (K): ----- -0.287 ----- 1.689 -1.744 -0.286 RESID 74 (K): ----- -0.356 ----- 1.182 -0.975 ----- RESID 75 (F): ----- -0.038 ----- 1.885 0.803 0.833 RESID 76 (Q): ----- 0.062 ----- -0.301 -0.189 -0.567 RESID 77 (K): ----- 0.117 ----- 0.011 1.048 -0.712 RESID 78 (R): ----- 0.046 ----- -0.024 -0.381 -0.190 RESID 79 (V): ----- 0.301 ----- -0.257 -0.878 1.003 RESID 80 (T): ----- 0.143 ----- 1.656 -0.684 0.853 RESID 81 (D): ----- 0.580 ----- -1.321 3.041 -0.347 RESID 82 (V): ----- 0.745 ----- -1.714 2.720 0.453 RESID 83 (I): ----- 0.410 ----- -0.988 2.640 -0.072 RESID 84 (I): ----- 0.611 ----- -0.657 -0.766 0.072 RESID 85 (T): ----- 0.157 ----- 0.583 0.048 2.451 RESID 86 (H): ----- -0.436 ----- 4.964 -3.898 0.132 RESID 87 (A): ----- 0.013 ----- 0.117 -1.122 0.286 RESID 88 (H): ----- 0.747 ----- -2.404 1.168 -1.417 RESID 89 (A): ----- -0.551 ----- 0.419 0.659 0.135 RESID 90 (D): ----- -1.678 ----- 2.586 -3.225 -0.205 RESID 91 (R): ----- -0.427 ----- -1.967 ----- -1.050 RESID 92 (I): ----- -0.740 ----- 1.183 5.619 -0.572 RESID 93 (G): ----- ----- ----- -0.255 ----- 0.529 RESID 94 (G): ----- ----- ----- 0.755 ----- -0.668 RESID 95 (I): ----- 0.298 ----- -0.661 -0.146 -0.221 RESID 96 (K): ----- -0.194 ----- 2.642 -0.338 1.357 RESID 97 (T): ----- -0.253 ----- 1.731 -0.870 0.173 RESID 98 (L): ----- -0.174 ----- 0.288 -2.366 -0.536 RESID 99 (K): ----- -0.214 ----- 3.172 0.146 0.924 RESID 100 (E): ----- -0.317 ----- 1.785 -1.784 0.623 RESID 101 (R): ----- -0.103 ----- -0.320 0.889 -0.237 RESID 102 (G): ----- ----- ----- 1.242 ----- -0.379 RESID 103 (I): ----- -0.557 ----- 0.902 -0.552 0.439 RESID 104 (K): ----- -0.480 ----- 3.213 -0.586 -0.881 RESID 105 (A): ----- 0.306 ----- -1.094 -0.775 -0.083 RESID 106 (H): ----- 0.709 ----- -1.299 -0.763 1.397 RESID 107 (S): ----- 0.273 ----- 1.197 1.871 0.270 RESID 108 (T): ----- 0.371 ----- 1.536 0.382 2.034 RESID 109 (A): ----- 0.165 ----- 0.244 -0.617 0.360 RESID 110 (L): ----- 0.186 ----- 0.371 0.204 0.165 RESID 111 (T): ----- 0.051 ----- 0.204 -0.591 0.744 RESID 112 (A): ----- -0.344 ----- 1.404 -0.755 -0.313 RESID 113 (E): ----- 0.037 ----- 0.115 0.138 0.284 RESID 114 (L): ----- -0.156 ----- 1.417 -1.219 1.102 RESID 115 (A): ----- 0.016 ----- 0.755 0.219 1.325 RESID 116 (K): ----- 0.291 ----- 0.552 0.457 -0.138 RESID 117 (K): ----- ----- ----- ----- 0.308 0.291 RESID 118 (N): ----- 0.164 ----- -0.844 -1.165 -0.103 RESID 119 (G): ----- ----- ----- 1.139 ----- -0.209 RESID 120 (Y): ----- 0.509 ----- -1.382 1.643 1.011 RESID 121 (E): ----- -0.196 ----- 1.000 0.167 -0.896 RESID 122 (E): ----- 0.214 ----- -0.978 2.047 0.108 RESID 123 (P): ----- 0.274 ----- -0.785 -1.528 ----- RESID 124 (L): ----- -0.042 ----- 1.607 2.296 0.575 RESID 125 (G): ----- ----- ----- 1.559 ----- -0.460 RESID 126 (D): ----- -0.282 ----- 0.300 -1.512 1.724 RESID 127 (L): ----- -0.240 ----- 1.231 -3.887 0.982 RESID 128 (Q): ----- -0.098 ----- -0.886 -0.327 -0.311 RESID 129 (T): ----- 0.348 ----- 3.228 -1.188 0.069 RESID 130 (V): ----- 0.748 ----- 1.474 -0.925 0.085 RESID 131 (T): ----- 0.178 ----- 0.918 -0.036 0.197 RESID 132 (N): ----- 0.512 ----- -0.242 2.561 0.331 RESID 133 (L): ----- 0.235 ----- -0.904 3.006 1.233 RESID 134 (K): ----- 0.231 ----- 0.170 -0.664 0.332 RESID 135 (F): ----- 0.107 ----- -1.704 1.250 0.674 RESID 136 (G): ----- ----- ----- 0.754 ----- 0.282 RESID 137 (N): ----- -0.183 ----- 0.398 -1.298 ----- RESID 138 (M): ----- 0.345 ----- 1.201 -2.293 0.563 RESID 139 (K): ----- 0.096 ----- 0.648 1.278 -0.485 RESID 140 (V): ----- -0.299 ----- 1.309 0.617 -0.086 RESID 141 (E): ----- 0.695 ----- -1.231 0.613 0.295 RESID 142 (T): ----- 0.679 ----- -1.359 -1.089 1.132 RESID 143 (F): ----- 1.100 ----- -3.462 0.309 ----- RESID 144 (Y): ----- 0.381 ----- 0.196 -0.719 1.171 RESID 145 (P): ----- -0.535 ----- -0.901 -0.204 ----- RESID 146 (G): ----- ----- ----- -0.950 ----- ----- RESID 147 (K): ----- -0.138 ----- 0.126 1.804 -0.319 RESID 148 (G): ----- ----- ----- 1.984 ----- 0.179 RESID 149 (H): ----- -0.760 ----- 0.960 -2.851 -1.007 RESID 150 (T): ----- 0.067 ----- 0.292 1.132 0.389 RESID 151 (E): ----- -0.269 ----- -1.034 0.757 0.711 RESID 152 (D): ----- -0.139 ----- 2.115 2.345 1.658 RESID 153 (N): ----- -0.133 ----- 1.323 -1.218 -1.234 RESID 154 (I): ----- 0.730 ----- 0.289 0.402 0.402 RESID 155 (V): ----- 0.493 ----- -0.131 -1.166 0.458 RESID 156 (V): ----- 0.722 ----- -0.485 0.693 0.431 RESID 157 (W): ----- 0.579 ----- -0.917 0.126 0.959 RESID 158 (L): ----- 0.363 ----- -0.867 -1.712 1.219 RESID 159 (P): ----- -0.570 ----- 0.408 2.362 ----- RESID 160 (Q): ----- -0.109 ----- 0.879 -2.199 0.670 RESID 161 (Y): ----- 0.145 ----- -1.350 2.986 ----- RESID 162 (N): ----- -0.437 ----- 0.645 -0.590 -0.257 RESID 163 (I): ----- 0.118 ----- -0.280 2.909 -1.036 RESID 164 (L): ----- 0.245 ----- -0.997 0.412 0.509 RESID 165 (V): ----- -0.171 ----- 1.808 -0.236 2.103 RESID 166 (G): ----- ----- ----- -0.693 ----- 0.357 RESID 167 (G): ----- ----- ----- 0.403 ----- 0.125 RESID 168 (C): ----- 0.201 ----- 1.923 3.593 -0.362 RESID 169 (L): ----- -0.502 ----- -1.588 1.523 -1.261 RESID 170 (V): ----- 0.297 ----- -0.877 2.398 0.190 RESID 171 (K): ----- 0.368 ----- -3.624 -1.116 0.685 RESID 172 (S): ----- 0.157 ----- -0.759 -0.450 -0.391 RESID 173 (T): ----- -0.551 ----- 0.288 -0.516 -0.320 RESID 174 (S): ----- 0.079 ----- -0.283 -0.034 0.267 RESID 175 (A): ----- 0.391 ----- -0.232 0.042 0.397 RESID 176 (K): ----- 0.171 ----- -2.209 -0.622 0.179 RESID 177 (D): ----- -0.016 ----- -0.198 0.748 0.281 RESID 178 (L): ----- -0.301 ----- -0.156 -0.204 -0.195 RESID 179 (G): ----- ----- ----- 1.044 ----- 0.968 RESID 180 (N): ----- 0.006 ----- 0.118 -0.611 0.433 RESID 181 (V): ----- 0.235 ----- -0.463 0.365 0.334 RESID 182 (A): ----- -0.011 ----- 1.654 -0.507 0.110 RESID 183 (D): ----- 0.106 ----- -0.675 1.107 -0.520 RESID 184 (A): ----- -0.084 ----- -0.138 -0.023 -0.261 RESID 185 (Y): ----- -0.151 ----- -0.419 0.270 -0.037 RESID 186 (V): ----- 0.102 ----- 1.458 0.043 0.091 RESID 187 (N): ----- 0.156 ----- 0.045 -0.415 0.323 RESID 188 (E): ----- 0.015 ----- 1.026 0.439 0.319 RESID 189 (W): ----- 0.319 ----- -2.181 1.772 -0.889 RESID 190 (S): ----- -0.040 ----- -0.170 -1.009 0.153 RESID 191 (T): ----- -0.102 ----- 0.632 -0.373 0.182 RESID 192 (S): ----- 0.074 ----- -0.184 -0.798 0.327 RESID 193 (I): ----- -0.080 ----- 0.126 -1.186 -0.307 RESID 194 (E): ----- 0.034 ----- 1.067 -0.172 0.759 RESID 195 (N): ----- -0.130 ----- -0.144 -2.057 0.755 RESID 196 (V): ----- -0.038 ----- 1.202 -0.450 -0.104 RESID 197 (L): ----- -0.383 ----- -0.143 0.997 -0.062 RESID 198 (K): ----- -0.067 ----- -0.479 1.137 0.672 RESID 199 (R): ----- -0.021 ----- 1.466 0.934 -0.272 RESID 200 (Y): ----- 0.038 ----- -2.269 -2.566 0.154 RESID 201 (R): ----- -0.307 ----- 1.025 -0.132 -0.676 RESID 202 (N): ----- 0.105 ----- -0.474 -0.804 0.129 RESID 203 (I): ----- -0.144 ----- -0.634 2.911 0.199 RESID 204 (N): ----- 0.358 ----- 0.425 -1.627 0.535 RESID 205 (A): ----- 0.209 ----- -0.095 -0.003 -0.085 RESID 206 (V): ----- 0.247 ----- -0.580 -0.209 0.381 RESID 207 (V): ----- 0.149 ----- -1.246 0.758 0.673 RESID 208 (P): ----- -0.177 ----- -0.442 0.086 ----- RESID 209 (G): ----- ----- ----- 1.804 ----- -1.069 RESID 210 (H): ----- -0.443 ----- 0.571 0.524 -0.062 RESID 211 (G): ----- ----- ----- -2.075 ----- 0.699 RESID 212 (E): ----- -0.267 ----- 2.553 -2.033 0.205 RESID 213 (V): ----- -0.294 ----- 1.412 0.137 -0.098 RESID 214 (G): ----- ----- ----- 0.149 ----- -0.716 RESID 215 (D): ----- 0.214 ----- -0.337 -0.549 0.801 RESID 216 (K): ----- -0.104 ----- 1.260 0.125 -0.051 RESID 217 (G): ----- ----- ----- 0.313 ----- 1.375 RESID 218 (L): ----- 0.383 ----- 1.867 -0.201 0.642 RESID 219 (L): ----- 0.021 ----- 1.594 -1.327 0.408 RESID 220 (L): ----- 0.224 ----- 0.016 -1.335 -0.209 RESID 221 (H): ----- 0.276 ----- -0.585 0.122 0.179 RESID 222 (T): ----- 0.766 ----- 1.607 -0.049 -0.539 RESID 223 (L): ----- 0.085 ----- 0.348 -0.023 0.175 RESID 224 (D): ----- 0.046 ----- 0.809 -0.145 0.175 RESID 225 (L): ----- -0.029 ----- -0.093 0.170 0.241 RESID 226 (L): ----- -0.044 ----- -0.889 1.409 -0.326 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 243 Average Difference: -0.084 +/- 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: 222 Average Difference: -0.179 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 199 Average Difference: -0.069 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 210 Average Difference: -0.254 +/- 0.647 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.614 -0.209 RESID 3 (K): CA 56.151 56.151 56.138 0.014 RESID 3 (K): H 8.477 8.477 8.527 -0.050 RESID 4 (V): HA 4.189 4.189 4.470 -0.281 RESID 4 (V): CA 62.161 62.161 60.146 2.015 RESID 4 (V): H 8.249 8.249 8.361 -0.112 RESID 5 (E): HA 4.400 4.400 4.630 -0.230 RESID 5 (E): CA 56.208 56.208 56.307 -0.099 RESID 5 (E): CB 30.651 30.651 30.137 0.514 RESID 6 (K): HA 4.461 4.461 4.662 -0.201 RESID 6 (K): CA 56.066 56.066 55.889 0.177 RESID 6 (K): CB 33.256 33.256 35.188 -1.932 RESID 6 (K): H 8.391 8.391 8.551 -0.160 RESID 7 (T): HA 4.325 4.325 4.753 -0.428 RESID 7 (T): CA 63.394 63.394 61.118 2.276 RESID 7 (T): CB 69.625 69.625 71.005 -1.380 RESID 7 (T): H 8.378 8.378 8.225 0.153 RESID 8 (V): HA 5.177 5.177 3.973 1.204 RESID 8 (V): CA 61.341 61.341 63.118 -1.777 RESID 8 (V): CB 34.907 34.907 31.604 3.304 RESID 8 (V): H 8.160 8.160 8.714 -0.554 RESID 9 (I): HA 4.512 4.512 4.303 0.209 RESID 9 (I): CA 60.353 60.353 59.634 0.719 RESID 9 (I): CB 40.270 40.270 38.385 1.885 RESID 9 (I): H 9.317 9.317 8.420 0.897 RESID 10 (K): HA 5.603 5.603 4.960 0.643 RESID 10 (K): CA 54.527 54.527 54.692 -0.165 RESID 10 (K): CB 37.068 37.068 36.278 0.790 RESID 10 (K): H 8.585 8.585 8.165 0.420 RESID 11 (N): HA 4.827 4.827 4.669 0.158 RESID 11 (N): CA 51.781 51.781 53.711 -1.930 RESID 11 (N): CB 37.655 37.655 40.279 -2.623 RESID 11 (N): H 8.480 8.480 8.702 -0.222 RESID 12 (E): HA 4.097 4.097 4.070 0.027 RESID 12 (E): CA 60.285 60.285 59.195 1.090 RESID 12 (E): CB 29.696 29.696 29.776 -0.080 RESID 12 (E): H 8.954 8.954 8.846 0.108 RESID 13 (T): HA 4.349 4.349 4.312 0.037 RESID 13 (T): CA 61.505 61.505 62.699 -1.194 RESID 13 (T): CB 69.555 69.555 69.715 -0.160 RESID 13 (T): H 7.458 7.458 8.035 -0.577 RESID 14 (G): CA 46.221 46.221 45.012 1.209 RESID 14 (G): H 7.697 7.697 7.876 -0.179 RESID 15 (T): HA 4.224 4.224 4.079 0.145 RESID 15 (T): CA 63.060 63.060 65.804 -2.744 RESID 15 (T): CB 70.027 70.027 69.253 0.774 RESID 15 (T): H 8.184 8.184 7.847 0.337 RESID 16 (I): HA 5.043 5.043 4.947 0.096 RESID 16 (I): CA 61.327 61.327 59.687 1.641 RESID 16 (I): CB 41.857 41.857 41.957 -0.100 RESID 16 (I): H 7.896 7.896 7.863 0.033 RESID 17 (S): HA 5.620 5.620 5.269 0.351 RESID 17 (S): CA 56.386 56.386 58.001 -1.615 RESID 17 (S): CB 66.695 66.695 65.783 0.912 RESID 17 (S): H 9.189 9.189 8.266 0.923 RESID 18 (I): HA 5.915 5.915 5.223 0.692 RESID 18 (I): CA 59.398 59.398 59.345 0.053 RESID 18 (I): CB 40.734 40.734 42.529 -1.794 RESID 18 (I): H 9.456 9.456 8.886 0.570 RESID 19 (S): HA 5.696 5.696 4.406 1.290 RESID 19 (S): CA 56.332 56.332 57.558 -1.226 RESID 19 (S): CB 65.676 65.676 65.085 0.591 RESID 19 (S): H 9.407 9.407 8.673 0.734 RESID 20 (Q): HA 2.930 2.930 2.075 0.855 RESID 20 (Q): CA 58.384 58.384 55.843 2.541 RESID 20 (Q): CB 29.037 29.037 28.151 0.886 RESID 20 (Q): H 8.378 8.378 7.989 0.389 RESID 21 (L): HA 4.521 4.521 4.336 0.185 RESID 21 (L): CA 56.288 56.288 55.108 1.180 RESID 21 (L): CB 42.822 42.822 43.241 -0.419 RESID 21 (L): H 8.653 8.653 8.509 0.144 RESID 22 (N): HA 4.484 4.484 4.886 -0.402 RESID 22 (N): CA 52.416 52.416 52.700 -0.284 RESID 22 (N): CB 39.386 39.386 39.764 -0.378 RESID 22 (N): H 8.300 8.300 8.210 0.090 RESID 23 (K): HA 3.998 3.998 3.863 0.135 RESID 23 (K): CA 60.115 60.115 60.376 -0.261 RESID 23 (K): CB 32.364 32.364 30.918 1.446 RESID 24 (N): HA 5.214 5.214 4.754 0.460 RESID 24 (N): CA 54.183 54.183 54.428 -0.245 RESID 24 (N): CB 40.607 40.607 39.296 1.311 RESID 24 (N): H 8.401 8.401 8.174 0.227 RESID 25 (V): HA 4.889 4.889 4.334 0.555 RESID 25 (V): CA 62.557 62.557 61.642 0.915 RESID 25 (V): CB 33.866 33.866 30.754 3.112 RESID 25 (V): H 7.683 7.683 7.041 0.642 RESID 26 (W): HA 5.391 5.391 5.352 0.039 RESID 26 (W): CA 55.442 55.442 55.637 -0.195 RESID 26 (W): CB 31.048 31.048 34.182 -3.134 RESID 26 (W): H 9.543 9.543 9.206 0.337 RESID 27 (V): HA 4.849 4.849 4.606 0.243 RESID 27 (V): CA 61.778 61.778 61.304 0.474 RESID 27 (V): CB 34.214 34.214 33.373 0.841 RESID 27 (V): H 9.990 9.990 8.750 1.240 RESID 28 (H): HA 5.792 5.792 5.545 0.247 RESID 28 (H): CA 53.735 53.735 53.759 -0.024 RESID 28 (H): CB 32.822 32.822 31.919 0.903 RESID 28 (H): H 8.539 8.539 8.700 -0.161 RESID 29 (T): HA 6.150 6.150 5.177 0.973 RESID 29 (T): CA 61.191 61.191 61.131 0.060 RESID 29 (T): CB 72.886 72.886 70.456 2.430 RESID 29 (T): H 9.426 9.426 8.810 0.616 RESID 30 (E): HA 6.002 6.002 5.556 0.446 RESID 30 (E): CA 54.716 54.716 53.680 1.036 RESID 30 (E): H 8.932 8.932 8.422 0.510 RESID 31 (L): HA 4.670 4.670 4.935 -0.265 RESID 31 (L): CA 53.856 53.856 54.319 -0.463 RESID 31 (L): CB 42.507 42.507 45.912 -3.405 RESID 31 (L): H 8.724 8.724 8.035 0.689 RESID 32 (G): CA 42.653 42.653 43.820 -1.167 RESID 32 (G): H 8.197 8.197 7.641 0.556 RESID 33 (S): HA 4.927 4.927 4.043 0.884 RESID 33 (S): CA 56.653 56.653 59.089 -2.436 RESID 33 (S): CB 63.986 63.986 63.022 0.965 RESID 33 (S): H 7.519 7.519 8.424 -0.905 RESID 34 (F): HA 4.730 4.730 4.466 0.264 RESID 34 (F): CA 57.640 57.640 56.288 1.351 RESID 34 (F): CB 41.378 41.378 39.608 1.770 RESID 34 (F): H 8.754 8.754 8.779 -0.025 RESID 35 (N): HA 4.270 4.270 4.472 -0.202 RESID 35 (N): CA 53.816 53.816 53.877 -0.061 RESID 35 (N): CB 37.514 37.514 38.087 -0.573 RESID 36 (G): CA 45.483 45.483 44.909 0.574 RESID 36 (G): H 8.494 8.494 8.333 0.161 RESID 37 (E): HA 4.624 4.624 4.528 0.096 RESID 37 (E): CA 54.568 54.568 54.561 0.007 RESID 37 (E): CB 32.392 32.392 32.090 0.302 RESID 37 (E): H 7.754 7.754 7.904 -0.150 RESID 38 (A): HA 4.914 4.914 4.236 0.678 RESID 38 (A): CA 51.302 51.302 53.204 -1.902 RESID 38 (A): CB 19.199 19.199 19.311 -0.112 RESID 38 (A): H 8.453 8.453 8.730 -0.277 RESID 39 (V): HA 4.789 4.789 4.543 0.246 RESID 39 (V): CA 58.905 58.905 58.535 0.370 RESID 39 (V): CB 34.860 34.860 34.229 0.631 RESID 39 (V): H 8.447 8.447 7.824 0.623 RESID 40 (P): HA 5.799 5.799 5.333 0.466 RESID 40 (P): CA 62.313 62.313 62.331 -0.019 RESID 40 (P): CB 32.383 32.383 32.691 -0.309 RESID 41 (S): HA 4.786 4.786 4.902 -0.116 RESID 41 (S): CA 57.995 57.995 56.331 1.664 RESID 41 (S): CB 65.219 65.219 65.092 0.127 RESID 41 (S): H 9.150 9.150 8.958 0.192 RESID 42 (N): HA 6.324 6.324 4.789 1.535 RESID 42 (N): CA 51.229 51.229 53.169 -1.940 RESID 42 (N): CB 42.875 42.875 39.693 3.182 RESID 42 (N): H 8.497 8.497 8.497 0.000 RESID 43 (G): CA 44.119 44.119 44.441 -0.322 RESID 43 (G): H 8.680 8.680 7.803 0.877 RESID 44 (L): HA 5.738 5.738 4.995 0.744 RESID 44 (L): CA 53.088 53.088 55.396 -2.308 RESID 44 (L): CB 49.706 49.706 47.426 2.280 RESID 44 (L): H 9.087 9.087 7.866 1.221 RESID 45 (V): HA 4.574 4.574 5.200 -0.626 RESID 45 (V): CA 62.195 62.195 59.980 2.215 RESID 45 (V): CB 34.244 34.244 35.137 -0.893 RESID 45 (V): H 10.055 10.055 8.880 1.175 RESID 46 (L): HA 5.150 5.150 5.031 0.119 RESID 46 (L): CA 52.895 52.895 53.217 -0.322 RESID 46 (L): CB 42.210 42.210 43.529 -1.319 RESID 46 (L): H 9.551 9.551 8.623 0.928 RESID 47 (N): HA 4.692 4.692 4.512 0.180 RESID 47 (N): CA 52.184 52.184 50.759 1.425 RESID 47 (N): CB 37.987 37.987 37.776 0.211 RESID 47 (N): H 8.851 8.851 8.143 0.708 RESID 48 (T): HA 5.213 5.213 4.240 0.973 RESID 48 (T): CA 60.090 60.090 62.310 -2.220 RESID 48 (T): CB 71.958 71.958 70.067 1.891 RESID 48 (T): H 7.355 7.355 7.240 0.115 RESID 49 (S): HA 4.309 4.309 4.621 -0.312 RESID 49 (S): CA 60.304 60.304 58.152 2.152 RESID 49 (S): CB 62.910 62.910 62.933 -0.023 RESID 50 (K): HA 4.717 4.717 4.542 0.175 RESID 50 (K): CA 54.915 54.915 55.618 -0.703 RESID 50 (K): CB 33.337 33.337 33.605 -0.268 RESID 50 (K): H 8.146 8.146 7.403 0.743 RESID 51 (G): CA 44.595 44.595 44.406 0.190 RESID 51 (G): H 7.324 7.324 7.849 -0.525 RESID 52 (L): HA 5.201 5.201 4.539 0.662 RESID 52 (L): CA 53.686 53.686 55.001 -1.315 RESID 52 (L): CB 44.123 44.123 42.638 1.485 RESID 52 (L): H 9.021 9.021 8.140 0.881 RESID 53 (V): HA 4.881 4.881 4.542 0.339 RESID 53 (V): CA 59.764 59.764 60.912 -1.148 RESID 53 (V): CB 34.605 34.605 35.576 -0.971 RESID 53 (V): H 8.604 8.604 7.602 1.002 RESID 54 (L): HA 5.663 5.663 5.123 0.540 RESID 54 (L): CA 52.640 52.640 53.077 -0.437 RESID 54 (L): CB 43.750 43.750 43.805 -0.055 RESID 54 (L): H 8.580 8.580 8.844 -0.264 RESID 55 (V): HA 4.390 4.390 3.922 0.468 RESID 55 (V): CA 64.123 64.123 62.917 1.206 RESID 55 (V): CB 31.141 31.141 31.424 -0.283 RESID 55 (V): H 9.383 9.383 8.817 0.566 RESID 56 (D): HA 4.671 4.671 4.765 -0.094 RESID 56 (D): CA 58.477 58.477 53.123 5.354 RESID 56 (D): CB 41.676 41.676 42.140 -0.464 RESID 56 (D): H 9.295 9.295 7.686 1.609 RESID 57 (S): HA 4.403 4.403 4.580 -0.177 RESID 57 (S): CA 55.002 55.002 59.265 -4.263 RESID 57 (S): CB 65.986 65.986 63.894 2.092 RESID 57 (S): H 8.292 8.292 8.111 0.181 RESID 58 (S): HA 4.451 4.451 4.673 -0.222 RESID 58 (S): CA 57.535 57.535 57.334 0.201 RESID 58 (S): CB 64.055 64.055 64.697 -0.642 RESID 58 (S): H 7.694 7.694 8.328 -0.634 RESID 59 (W): HA 4.256 4.256 4.855 -0.599 RESID 59 (W): CA 58.455 58.455 60.021 -1.566 RESID 59 (W): CB 31.091 31.091 30.309 0.782 RESID 59 (W): H 7.501 7.501 8.646 -1.145 RESID 60 (D): HA 4.609 4.609 5.036 -0.427 RESID 60 (D): CA 52.535 52.535 53.756 -1.221 RESID 60 (D): CB 42.808 42.808 43.725 -0.917 RESID 60 (D): H 7.353 7.353 7.901 -0.548 RESID 61 (D): HA 4.589 4.589 4.268 0.321 RESID 61 (D): CA 59.208 59.208 57.988 1.220 RESID 61 (D): CB 42.248 42.248 40.718 1.530 RESID 61 (D): H 8.815 8.815 8.706 0.109 RESID 62 (K): HA 4.097 4.097 4.167 -0.070 RESID 62 (K): CA 60.055 60.055 58.325 1.730 RESID 62 (K): CB 32.142 32.142 32.292 -0.150 RESID 62 (K): H 8.207 8.207 8.301 -0.094 RESID 63 (L): HA 4.212 4.212 4.259 -0.047 RESID 63 (L): CA 57.786 57.786 57.153 0.633 RESID 63 (L): CB 43.917 43.917 42.765 1.152 RESID 63 (L): H 9.540 9.540 7.585 1.955 RESID 64 (T): HA 4.240 4.240 3.932 0.308 RESID 64 (T): CA 67.679 67.679 66.080 1.599 RESID 64 (T): CB 68.510 68.510 68.658 -0.148 RESID 64 (T): H 7.694 7.694 8.383 -0.689 RESID 65 (K): HA 3.685 3.685 3.944 -0.259 RESID 65 (K): CA 61.029 61.029 59.928 1.101 RESID 65 (K): CB 32.490 32.490 32.325 0.165 RESID 65 (K): H 8.611 8.611 7.685 0.926 RESID 66 (E): HA 4.056 4.056 4.139 -0.083 RESID 66 (E): CA 59.828 59.828 58.081 1.747 RESID 66 (E): CB 29.380 29.380 29.544 -0.164 RESID 66 (E): H 7.582 7.582 7.798 -0.216 RESID 67 (L): HA 4.041 4.041 4.090 -0.049 RESID 67 (L): CA 58.644 58.644 57.523 1.121 RESID 67 (L): CB 41.629 41.629 41.848 -0.219 RESID 67 (L): H 8.488 8.488 7.127 1.361 RESID 68 (I): HA 3.440 3.440 3.592 -0.152 RESID 68 (I): CA 65.421 65.421 65.376 0.045 RESID 68 (I): CB 37.573 37.573 37.468 0.105 RESID 68 (I): H 8.301 8.301 8.264 0.037 RESID 69 (E): HA 4.051 4.051 4.039 0.012 RESID 69 (E): H 8.322 8.322 7.736 0.586 RESID 70 (M): HA 4.058 4.058 4.173 -0.115 RESID 70 (M): CA 59.758 59.758 58.562 1.196 RESID 70 (M): CB 33.781 33.781 33.026 0.754 RESID 70 (M): H 8.430 8.430 7.322 1.108 RESID 71 (V): HA 4.015 4.015 3.764 0.251 RESID 71 (V): CA 65.416 65.416 65.888 -0.472 RESID 71 (V): CB 30.979 30.979 30.945 0.034 RESID 71 (V): H 8.478 8.478 7.302 1.176 RESID 72 (E): HA 4.522 4.522 4.550 -0.028 RESID 72 (E): CA 60.104 60.104 56.298 3.806 RESID 72 (E): CB 28.779 28.779 28.014 0.765 RESID 72 (E): H 8.827 8.827 7.854 0.973 RESID 73 (K): HA 4.115 4.115 4.378 -0.263 RESID 73 (K): CA 58.927 58.927 57.198 1.729 RESID 73 (K): CB 32.395 32.395 34.059 -1.664 RESID 73 (K): H 7.682 7.682 7.769 -0.087 RESID 74 (K): HA 3.933 3.933 4.266 -0.333 RESID 74 (K): CA 58.415 58.415 57.127 1.288 RESID 74 (K): CB 31.427 31.427 32.730 -1.302 RESID 75 (F): HA 4.454 4.454 4.570 -0.116 RESID 75 (F): CA 58.593 58.593 56.648 1.945 RESID 75 (F): CB 39.159 39.159 39.425 -0.266 RESID 75 (F): H 8.154 8.154 7.245 0.909 RESID 76 (Q): HA 3.974 3.974 3.925 0.049 RESID 76 (Q): CA 56.453 56.453 56.644 -0.191 RESID 76 (Q): CB 25.875 25.875 26.083 -0.208 RESID 76 (Q): H 7.800 7.800 8.280 -0.480 RESID 77 (K): HA 4.595 4.595 4.539 0.056 RESID 77 (K): CA 54.703 54.703 54.222 0.481 RESID 77 (K): CB 37.541 37.541 36.815 0.726 RESID 77 (K): H 7.535 7.535 8.156 -0.621 RESID 78 (R): HA 4.537 4.537 4.584 -0.047 RESID 78 (R): CA 54.332 54.332 54.803 -0.471 RESID 78 (R): CB 31.710 31.710 31.502 0.208 RESID 78 (R): H 8.130 8.130 8.316 -0.186 RESID 79 (V): HA 4.576 4.576 3.929 0.647 RESID 79 (V): CA 62.193 62.193 63.013 -0.820 RESID 79 (V): CB 31.410 31.410 31.658 -0.248 RESID 79 (V): H 10.202 10.202 8.888 1.314 RESID 80 (T): HA 4.620 4.620 4.501 0.119 RESID 80 (T): CA 62.470 62.470 60.781 1.689 RESID 80 (T): CB 69.248 69.248 70.589 -1.341 RESID 80 (T): H 9.041 9.041 8.282 0.759 RESID 81 (D): HA 5.798 5.798 5.147 0.651 RESID 81 (D): CA 53.264 53.264 54.066 -0.802 RESID 81 (D): CB 47.722 47.722 45.413 2.309 RESID 81 (D): H 7.238 7.238 7.540 -0.302 RESID 82 (V): HA 5.561 5.561 4.772 0.789 RESID 82 (V): CA 59.421 59.421 61.186 -1.765 RESID 82 (V): CB 36.410 36.410 33.654 2.756 RESID 82 (V): H 9.434 9.434 9.103 0.331 RESID 83 (I): HA 4.500 4.500 4.123 0.377 RESID 83 (I): CA 61.020 61.020 61.944 -0.924 RESID 83 (I): CB 40.807 40.807 38.243 2.564 RESID 83 (I): H 8.861 8.861 8.871 -0.010 RESID 84 (I): HA 5.056 5.056 4.563 0.493 RESID 84 (I): CA 58.350 58.350 58.901 -0.551 RESID 84 (I): CB 37.697 37.697 37.777 -0.080 RESID 84 (I): H 8.597 8.597 8.585 0.012 RESID 85 (T): HA 4.411 4.411 4.234 0.177 RESID 85 (T): CA 64.165 64.165 64.386 -0.221 RESID 85 (T): CB 70.032 70.032 69.833 0.199 RESID 85 (T): H 11.087 11.087 8.824 2.263 RESID 86 (H): HA 4.750 4.750 5.212 -0.462 RESID 86 (H): CA 58.114 58.114 52.820 5.294 RESID 86 (H): CB 28.153 28.153 32.124 -3.971 RESID 86 (H): H 7.150 7.150 7.511 -0.361 RESID 87 (A): HA 4.341 4.341 4.297 0.044 RESID 87 (A): CA 51.532 51.532 51.256 0.276 RESID 87 (A): CB 17.393 17.393 18.681 -1.288 RESID 87 (A): H 8.764 8.764 8.420 0.344 RESID 88 (H): HA 5.402 5.402 4.605 0.797 RESID 88 (H): CA 52.580 52.580 55.168 -2.588 RESID 88 (H): CB 35.447 35.447 34.082 1.365 RESID 88 (H): H 6.264 6.264 7.610 -1.346 RESID 89 (A): HA 3.649 3.649 4.177 -0.528 RESID 89 (A): CA 55.973 55.973 55.256 0.717 RESID 89 (A): CB 19.881 19.881 19.222 0.659 RESID 89 (A): H 8.945 8.945 8.964 -0.019 RESID 90 (D): HA 2.403 2.403 4.127 -1.724 RESID 90 (D): CA 56.569 56.569 53.548 3.021 RESID 90 (D): CB 36.149 36.149 39.429 -3.280 RESID 90 (D): H 8.199 8.199 8.345 -0.146 RESID 91 (R): HA 3.885 3.885 4.412 -0.527 RESID 91 (R): CA 54.637 54.637 56.765 -2.128 RESID 91 (R): H 6.732 6.732 7.824 -1.092 RESID 92 (I): HA 3.953 3.953 4.622 -0.669 RESID 92 (I): CA 60.877 60.877 59.938 0.939 RESID 92 (I): CB 42.620 42.620 37.360 5.260 RESID 92 (I): H 7.824 7.824 8.160 -0.336 RESID 93 (G): CA 47.287 47.287 47.642 -0.356 RESID 93 (G): H 8.442 8.442 7.787 0.655 RESID 94 (G): CA 44.545 44.545 43.664 0.881 RESID 94 (G): H 7.261 7.261 7.856 -0.595 RESID 95 (I): HA 3.935 3.935 3.630 0.305 RESID 95 (I): CA 63.878 63.878 64.336 -0.458 RESID 95 (I): CB 38.268 38.268 38.337 -0.069 RESID 95 (I): H 8.182 8.182 8.227 -0.045 RESID 96 (K): HA 3.952 3.952 4.036 -0.084 RESID 96 (K): CA 61.362 61.362 59.927 1.435 RESID 96 (K): CB 31.499 31.499 31.975 -0.476 RESID 96 (K): H 9.288 9.288 8.439 0.849 RESID 97 (T): HA 3.855 3.855 4.036 -0.181 RESID 97 (T): CA 67.432 67.432 66.205 1.227 RESID 97 (T): CB 68.034 68.034 68.486 -0.452 RESID 97 (T): H 7.923 7.923 7.591 0.332 RESID 98 (L): HA 3.810 3.810 3.994 -0.184 RESID 98 (L): CA 58.135 58.135 57.721 0.414 RESID 98 (L): CB 39.332 39.332 41.290 -1.958 RESID 98 (L): H 7.697 7.697 8.305 -0.608 RESID 99 (K): HA 4.114 4.114 4.445 -0.331 RESID 99 (K): CA 59.620 59.620 56.208 3.412 RESID 99 (K): CB 31.762 31.762 31.950 -0.188 RESID 99 (K): H 8.292 8.292 7.483 0.809 RESID 100 (E): HA 4.101 4.101 4.410 -0.309 RESID 100 (E): CA 59.229 59.229 57.703 1.526 RESID 100 (E): CB 29.644 29.644 31.239 -1.595 RESID 100 (E): H 8.499 8.499 8.187 0.312 RESID 101 (R): HA 4.427 4.427 4.510 -0.083 RESID 101 (R): CA 55.717 55.717 56.495 -0.778 RESID 101 (R): CB 31.584 31.584 31.456 0.128 RESID 101 (R): H 7.511 7.511 7.779 -0.268 RESID 102 (G): CA 46.395 46.395 44.622 1.773 RESID 102 (G): H 7.886 7.886 7.836 0.050 RESID 103 (I): HA 3.601 3.601 4.201 -0.600 RESID 103 (I): CA 61.475 61.475 60.842 0.633 RESID 103 (I): CB 38.442 38.442 39.264 -0.822 RESID 103 (I): H 8.115 8.115 7.855 0.260 RESID 104 (K): HA 3.994 3.994 4.436 -0.442 RESID 104 (K): CA 57.243 57.243 54.364 2.878 RESID 104 (K): CB 33.070 33.070 33.416 -0.346 RESID 104 (K): H 7.444 7.444 8.445 -1.001 RESID 105 (A): HA 4.942 4.942 4.698 0.244 RESID 105 (A): CA 49.317 49.317 50.310 -0.993 RESID 105 (A): CB 17.978 17.978 18.877 -0.899 RESID 105 (A): H 8.639 8.639 8.705 -0.066 RESID 106 (H): HA 5.102 5.102 4.395 0.707 RESID 106 (H): CA 56.152 56.152 57.442 -1.290 RESID 106 (H): CB 29.570 29.570 30.414 -0.844 RESID 106 (H): H 9.346 9.346 7.973 1.373 RESID 107 (S): HA 4.987 4.987 4.598 0.389 RESID 107 (S): CA 58.507 58.507 57.734 0.773 RESID 107 (S): CB 67.160 67.160 65.620 1.540 RESID 107 (S): H 8.509 8.509 8.456 0.053 RESID 108 (T): HA 4.901 4.901 4.468 0.433 RESID 108 (T): CA 61.886 61.886 60.865 1.021 RESID 108 (T): CB 70.413 70.413 69.599 0.814 RESID 108 (T): H 10.128 10.128 8.074 2.054 RESID 109 (A): HA 4.157 4.157 4.036 0.121 RESID 109 (A): CA 55.979 55.979 55.349 0.630 RESID 109 (A): CB 17.745 17.745 18.282 -0.537 RESID 109 (A): H 9.041 9.041 8.767 0.274 RESID 110 (L): HA 4.234 4.234 4.063 0.171 RESID 110 (L): CA 57.791 57.791 57.345 0.446 RESID 110 (L): CB 40.935 40.935 40.981 -0.046 RESID 110 (L): H 8.208 8.208 7.873 0.335 RESID 111 (T): HA 4.068 4.068 4.061 0.007 RESID 111 (T): CA 66.403 66.403 66.537 -0.134 RESID 111 (T): CB 67.638 67.638 68.450 -0.812 RESID 111 (T): H 8.137 8.137 7.539 0.598 RESID 112 (A): HA 3.849 3.849 4.172 -0.323 RESID 112 (A): CA 55.888 55.888 54.598 1.290 RESID 112 (A): CB 17.294 17.294 17.911 -0.617 RESID 112 (A): H 7.444 7.444 7.764 -0.320 RESID 113 (E): HA 4.088 4.088 4.078 0.010 RESID 113 (E): CA 59.386 59.386 59.272 0.114 RESID 113 (E): CB 29.692 29.692 29.531 0.161 RESID 113 (E): H 7.997 7.997 7.779 0.218 RESID 114 (L): HA 4.086 4.086 4.310 -0.224 RESID 114 (L): CA 57.653 57.653 56.009 1.644 RESID 114 (L): CB 41.014 41.014 42.359 -1.345 RESID 114 (L): H 8.540 8.540 7.767 0.773 RESID 115 (A): HA 4.095 4.095 4.103 -0.008 RESID 115 (A): CA 56.243 56.243 55.502 0.741 RESID 115 (A): CB 18.388 18.388 18.222 0.166 RESID 115 (A): H 8.820 8.820 7.583 1.237 RESID 116 (K): HA 4.372 4.372 4.066 0.306 RESID 116 (K): CA 59.279 59.279 58.682 0.597 RESID 116 (K): CB 32.241 32.241 31.848 0.393 RESID 116 (K): H 7.623 7.623 7.732 -0.109 RESID 117 (K): CB 32.613 32.613 32.168 0.445 RESID 117 (K): H 8.085 8.085 7.901 0.184 RESID 118 (N): HA 4.912 4.912 4.766 0.146 RESID 118 (N): CA 53.232 53.232 53.635 -0.403 RESID 118 (N): CB 39.311 39.311 39.714 -0.403 RESID 118 (N): H 8.077 8.077 8.107 -0.030 RESID 119 (G): CA 45.904 45.904 44.708 1.196 RESID 119 (G): H 7.781 7.781 7.823 -0.042 RESID 120 (Y): HA 4.833 4.833 4.300 0.533 RESID 120 (Y): CA 57.608 57.608 59.101 -1.493 RESID 120 (Y): CB 40.496 40.496 38.728 1.768 RESID 120 (Y): H 8.299 8.299 7.174 1.125 RESID 121 (E): HA 4.155 4.155 4.339 -0.184 RESID 121 (E): CA 57.018 57.018 56.120 0.898 RESID 121 (E): CB 30.259 30.259 30.156 0.103 RESID 121 (E): H 8.003 8.003 8.928 -0.925 RESID 122 (E): HA 4.397 4.397 4.123 0.274 RESID 122 (E): CA 55.238 55.238 56.261 -1.023 RESID 122 (E): CB 31.703 31.703 29.677 2.026 RESID 122 (E): H 8.268 8.268 8.167 0.101 RESID 123 (P): HA 4.756 4.756 4.445 0.311 RESID 123 (P): CA 61.664 61.664 62.297 -0.633 RESID 123 (P): CB 30.926 30.926 32.481 -1.555 RESID 124 (L): HA 4.005 4.005 4.028 -0.023 RESID 124 (L): CA 57.828 57.828 56.347 1.481 RESID 124 (L): CB 44.024 44.024 41.625 2.399 RESID 124 (L): H 8.829 8.829 8.342 0.487 RESID 125 (G): CA 47.138 47.138 45.721 1.417 RESID 125 (G): H 7.413 7.413 8.362 -0.949 RESID 126 (D): HA 4.473 4.473 4.810 -0.337 RESID 126 (D): CA 54.331 54.331 53.859 0.472 RESID 126 (D): CB 40.297 40.297 41.914 -1.617 RESID 126 (D): H 9.772 9.772 8.252 1.520 RESID 127 (L): HA 4.411 4.411 4.594 -0.183 RESID 127 (L): CA 54.710 54.710 53.483 1.227 RESID 127 (L): CB 41.142 41.142 45.991 -4.849 RESID 127 (L): H 8.521 8.521 7.699 0.822 RESID 128 (Q): HA 4.537 4.537 4.715 -0.178 RESID 128 (Q): CA 54.371 54.371 55.266 -0.895 RESID 128 (Q): CB 29.681 29.681 29.943 -0.262 RESID 128 (Q): H 7.960 7.960 8.240 -0.280 RESID 129 (T): HA 4.434 4.434 4.067 0.367 RESID 129 (T): CA 68.716 68.716 65.724 2.992 RESID 129 (T): CB 67.501 67.501 68.867 -1.366 RESID 129 (T): H 8.444 8.444 8.291 0.153 RESID 130 (V): HA 5.152 5.152 4.491 0.661 RESID 130 (V): CA 62.024 62.024 60.711 1.313 RESID 130 (V): CB 34.541 34.541 35.145 -0.604 RESID 130 (V): H 7.549 7.549 7.403 0.146 RESID 131 (T): HA 4.720 4.720 4.519 0.201 RESID 131 (T): CA 62.271 62.271 61.636 0.635 RESID 131 (T): CB 71.331 71.331 71.444 -0.112 RESID 131 (T): H 8.691 8.691 8.513 0.178 RESID 132 (N): HA 5.409 5.409 4.910 0.499 RESID 132 (N): CA 53.605 53.605 53.713 -0.108 RESID 132 (N): CB 40.850 40.850 38.306 2.544 RESID 132 (N): H 9.008 9.008 8.729 0.279 RESID 133 (L): HA 4.521 4.521 4.223 0.298 RESID 133 (L): CA 53.672 53.672 54.821 -1.149 RESID 133 (L): CB 45.607 45.607 42.501 3.106 RESID 133 (L): H 9.245 9.245 7.914 1.331 RESID 134 (K): HA 4.817 4.817 4.625 0.192 RESID 134 (K): CA 55.520 55.520 55.674 -0.154 RESID 134 (K): CB 34.943 34.943 34.473 0.470 RESID 134 (K): H 8.057 8.057 7.806 0.251 RESID 135 (F): HA 4.830 4.830 4.690 0.140 RESID 135 (F): CA 55.512 55.512 57.077 -1.565 RESID 135 (F): CB 41.064 41.064 38.663 2.401 RESID 135 (F): H 8.730 8.730 8.284 0.446 RESID 136 (G): CA 47.668 47.668 46.767 0.901 RESID 136 (G): H 8.873 8.873 8.596 0.277 RESID 137 (N): HA 4.731 4.731 4.974 -0.243 RESID 137 (N): CA 53.394 53.394 52.118 1.276 RESID 137 (N): CB 38.485 38.485 38.347 0.138 RESID 138 (M): HA 5.130 5.130 4.789 0.341 RESID 138 (M): CA 55.040 55.040 55.221 -0.181 RESID 138 (M): CB 34.025 34.025 36.580 -2.555 RESID 138 (M): H 8.306 8.306 7.431 0.875 RESID 139 (K): HA 4.787 4.787 4.722 0.065 RESID 139 (K): CA 55.971 55.971 55.451 0.520 RESID 139 (K): CB 34.958 34.958 34.076 0.882 RESID 139 (K): H 7.939 7.939 8.458 -0.519 RESID 140 (V): HA 4.675 4.675 4.842 -0.167 RESID 140 (V): CA 61.263 61.263 60.050 1.213 RESID 140 (V): CB 36.626 36.626 36.090 0.536 RESID 140 (V): H 8.674 8.674 8.800 -0.126 RESID 141 (E): HA 5.821 5.821 5.094 0.727 RESID 141 (E): CA 54.295 54.295 55.280 -0.985 RESID 141 (E): CB 34.236 34.236 33.578 0.658 RESID 141 (E): H 9.576 9.576 9.330 0.246 RESID 142 (T): HA 5.450 5.450 4.753 0.697 RESID 142 (T): CA 60.561 60.561 61.978 -1.417 RESID 142 (T): CB 68.968 68.968 70.061 -1.093 RESID 142 (T): H 9.592 9.592 8.431 1.161 RESID 143 (F): HA 6.000 6.000 4.873 1.127 RESID 143 (F): CA 54.743 54.743 58.314 -3.571 RESID 143 (F): CB 42.998 42.998 42.703 0.295 RESID 144 (Y): HA 5.283 5.283 4.912 0.371 RESID 144 (Y): CA 53.337 53.337 53.210 0.127 RESID 144 (Y): CB 38.585 38.585 39.225 -0.640 RESID 144 (Y): H 8.788 8.788 7.595 1.193 RESID 145 (P): HA 3.729 3.729 4.203 -0.474 RESID 145 (P): CA 62.473 62.473 63.542 -1.069 RESID 145 (P): CB 32.527 32.527 32.773 -0.246 RESID 146 (G): CA 43.399 43.399 44.465 -1.066 RESID 147 (K): HA 4.061 4.061 4.419 -0.358 RESID 147 (K): CA 56.102 56.102 55.450 0.652 RESID 147 (K): CB 34.099 34.099 33.001 1.098 RESID 147 (K): H 7.881 7.881 7.880 0.001 RESID 148 (G): CA 47.594 47.594 45.361 2.233 RESID 148 (G): H 7.956 7.956 7.857 0.099 RESID 149 (H): HA 3.122 3.122 4.008 -0.886 RESID 149 (H): CA 58.862 58.862 57.829 1.033 RESID 149 (H): CB 27.259 27.259 30.536 -3.277 RESID 149 (H): H 6.821 6.821 7.842 -1.021 RESID 150 (T): HA 4.674 4.674 4.830 -0.156 RESID 150 (T): CA 59.460 59.460 59.532 -0.072 RESID 150 (T): CB 73.184 73.184 72.448 0.735 RESID 150 (T): H 7.367 7.367 7.028 0.339 RESID 151 (E): HA 3.532 3.532 3.894 -0.362 RESID 151 (E): CA 58.200 58.200 59.366 -1.166 RESID 151 (E): CB 30.725 30.725 29.981 0.744 RESID 151 (E): H 9.712 9.712 9.097 0.615 RESID 152 (D): HA 4.497 4.497 4.636 -0.139 RESID 152 (D): CA 53.742 53.742 51.783 1.959 RESID 152 (D): CB 41.849 41.849 39.100 2.748 RESID 152 (D): H 9.462 9.462 7.951 1.511 RESID 153 (N): HA 4.769 4.769 5.016 -0.247 RESID 153 (N): CA 54.234 54.234 53.001 1.233 RESID 153 (N): CB 39.357 39.357 40.584 -1.227 RESID 153 (N): H 6.492 6.492 7.717 -1.225 RESID 154 (I): HA 5.415 5.415 4.652 0.763 RESID 154 (I): CA 59.877 59.877 59.264 0.612 RESID 154 (I): CB 42.210 42.210 41.999 0.211 RESID 154 (I): H 8.511 8.511 8.097 0.414 RESID 155 (V): HA 5.157 5.157 4.827 0.330 RESID 155 (V): CA 58.866 58.866 59.168 -0.302 RESID 155 (V): CB 33.792 33.792 34.297 -0.506 RESID 155 (V): H 9.101 9.101 8.739 0.362 RESID 156 (V): HA 5.124 5.124 4.358 0.766 RESID 156 (V): CA 60.974 60.974 61.865 -0.891 RESID 156 (V): CB 34.934 34.934 33.781 1.153 RESID 156 (V): H 8.085 8.085 7.721 0.364 RESID 157 (W): HA 5.583 5.583 4.967 0.616 RESID 157 (W): CA 54.349 54.349 55.493 -1.145 RESID 157 (W): CB 34.325 34.325 34.101 0.224 RESID 157 (W): H 10.217 10.217 9.181 1.036 RESID 158 (L): HA 5.203 5.203 4.801 0.402 RESID 158 (L): CA 50.440 50.440 51.339 -0.899 RESID 158 (L): CB 41.222 41.222 42.950 -1.728 RESID 158 (L): H 8.041 8.041 6.927 1.114 RESID 159 (P): HA 3.721 3.721 4.281 -0.560 RESID 159 (P): CA 64.052 64.052 63.635 0.417 RESID 159 (P): CB 32.708 32.708 30.316 2.393 RESID 160 (Q): HA 3.956 3.956 4.066 -0.110 RESID 160 (Q): CA 57.278 57.278 56.272 1.006 RESID 160 (Q): CB 28.404 28.404 30.506 -2.102 RESID 160 (Q): H 8.853 8.853 8.175 0.678 RESID 161 (Y): HA 4.709 4.709 4.571 0.138 RESID 161 (Y): CA 56.464 56.464 57.790 -1.326 RESID 161 (Y): CB 42.225 42.225 39.254 2.971 RESID 162 (N): HA 3.363 3.363 3.796 -0.433 RESID 162 (N): CA 54.803 54.803 54.191 0.612 RESID 162 (N): CB 35.926 35.926 36.540 -0.614 RESID 162 (N): H 7.555 7.555 7.833 -0.278 RESID 163 (I): HA 4.561 4.561 4.374 0.187 RESID 163 (I): CA 60.430 60.430 60.721 -0.291 RESID 163 (I): CB 41.735 41.735 38.523 3.212 RESID 163 (I): H 6.216 6.216 7.344 -1.128 RESID 164 (L): HA 5.357 5.357 5.015 0.342 RESID 164 (L): CA 52.736 52.736 54.021 -1.285 RESID 164 (L): CB 46.315 46.315 45.467 0.848 RESID 164 (L): H 8.933 8.933 8.107 0.826 RESID 165 (V): HA 4.299 4.299 4.517 -0.218 RESID 165 (V): CA 62.192 62.192 60.199 1.993 RESID 165 (V): CB 30.301 30.301 30.719 -0.418 RESID 165 (V): H 10.434 10.434 8.474 1.960 RESID 166 (G): CA 45.835 45.835 46.766 -0.931 RESID 166 (G): H 8.808 8.808 8.827 -0.019 RESID 167 (G): CA 45.287 45.287 45.095 0.192 RESID 167 (G): H 7.777 7.777 7.652 0.125 RESID 168 (C): HA 4.461 4.461 4.355 0.106 RESID 168 (C): CA 63.031 63.031 60.440 2.591 RESID 168 (C): CB 29.612 29.612 25.849 3.763 RESID 168 (C): H 8.204 8.204 8.469 -0.265 RESID 169 (L): HA 3.972 3.972 4.472 -0.500 RESID 169 (L): CA 56.335 56.335 58.084 -1.749 RESID 169 (L): CB 44.130 44.130 42.588 1.542 RESID 169 (L): H 6.680 6.680 7.622 -0.942 RESID 170 (V): HA 4.419 4.419 4.241 0.178 RESID 170 (V): CA 61.204 61.204 61.062 0.142 RESID 170 (V): CB 34.117 34.117 31.634 2.483 RESID 170 (V): H 7.781 7.781 7.730 0.051 RESID 171 (K): HA 4.781 4.781 4.529 0.252 RESID 171 (K): CA 52.404 52.404 55.014 -2.610 RESID 171 (K): CB 32.301 32.301 34.133 -1.832 RESID 171 (K): H 8.488 8.488 7.826 0.662 RESID 172 (S): HA 4.594 4.594 4.703 -0.109 RESID 172 (S): CA 57.699 57.699 57.341 0.358 RESID 172 (S): CB 64.263 64.263 65.372 -1.109 RESID 172 (S): H 8.473 8.473 8.507 -0.034 RESID 173 (T): HA 3.100 3.100 3.607 -0.507 RESID 173 (T): CA 64.804 64.804 64.677 0.127 RESID 173 (T): CB 68.111 68.111 68.412 -0.301 RESID 173 (T): H 8.275 8.275 8.915 -0.640 RESID 174 (S): HA 4.345 4.345 4.350 -0.005 RESID 174 (S): CA 58.978 58.978 58.368 0.610 RESID 174 (S): CB 63.409 63.409 63.813 -0.404 RESID 174 (S): H 7.970 7.970 7.743 0.227 RESID 175 (A): HA 4.539 4.539 4.183 0.356 RESID 175 (A): CA 52.727 52.727 53.495 -0.768 RESID 175 (A): CB 19.661 19.661 19.854 -0.193 RESID 175 (A): H 7.814 7.814 7.824 -0.010 RESID 176 (K): HA 4.610 4.610 4.477 0.133 RESID 176 (K): CA 55.117 55.117 56.989 -1.871 RESID 176 (K): CB 33.117 33.117 34.453 -1.336 RESID 176 (K): H 8.914 8.914 8.575 0.339 RESID 177 (D): HA 4.690 4.690 4.687 0.003 RESID 177 (D): CA 52.828 52.828 52.941 -0.113 RESID 177 (D): CB 42.912 42.912 41.731 1.181 RESID 177 (D): H 7.867 7.867 7.691 0.176 RESID 178 (L): HA 4.029 4.029 4.445 -0.416 RESID 178 (L): CA 55.498 55.498 54.904 0.594 RESID 178 (L): CB 42.242 42.242 42.662 -0.420 RESID 178 (L): H 8.333 8.333 8.493 -0.160 RESID 179 (G): CA 45.294 45.294 44.685 0.609 RESID 179 (G): H 8.715 8.715 7.878 0.837 RESID 180 (N): HA 4.676 4.676 4.859 -0.183 RESID 180 (N): CA 53.729 53.729 52.133 1.596 RESID 180 (N): CB 38.246 38.246 38.918 -0.672 RESID 180 (N): H 8.855 8.855 8.600 0.255 RESID 181 (V): HA 4.751 4.751 3.826 0.925 RESID 181 (V): CA 60.486 60.486 63.150 -2.664 RESID 181 (V): CB 31.566 31.566 29.898 1.669 RESID 181 (V): H 8.524 8.524 7.873 0.651 RESID 182 (A): HA 4.154 4.154 3.986 0.168 RESID 182 (A): CA 55.955 55.955 54.532 1.423 RESID 182 (A): CB 18.480 18.480 19.064 -0.584 RESID 182 (A): H 8.189 8.189 8.430 -0.241 RESID 183 (D): HA 4.920 4.920 4.644 0.276 RESID 183 (D): CA 52.898 52.898 53.461 -0.563 RESID 183 (D): CB 41.451 41.451 40.894 0.557 RESID 183 (D): H 8.082 8.082 8.532 -0.450 RESID 184 (A): HA 4.419 4.419 4.382 0.037 RESID 184 (A): CA 51.222 51.222 50.702 0.520 RESID 184 (A): CB 22.332 22.332 21.608 0.724 RESID 184 (A): H 7.058 7.058 6.894 0.164 RESID 185 (Y): HA 4.646 4.646 4.854 -0.208 RESID 185 (Y): CA 56.712 56.712 57.453 -0.741 RESID 185 (Y): CB 38.371 38.371 38.335 0.036 RESID 185 (Y): H 8.844 8.844 8.452 0.392 RESID 186 (V): HA 4.120 4.120 3.852 0.268 RESID 186 (V): CA 67.234 67.234 66.277 0.957 RESID 186 (V): CB 31.720 31.720 31.807 -0.087 RESID 186 (V): H 8.626 8.626 8.692 -0.066 RESID 187 (N): HA 4.801 4.801 4.624 0.177 RESID 187 (N): CA 55.707 55.707 55.439 0.268 RESID 187 (N): CB 38.024 38.024 38.464 -0.440 RESID 187 (N): H 8.887 8.887 8.657 0.230 RESID 188 (E): HA 4.505 4.505 4.537 -0.032 RESID 188 (E): CA 58.127 58.127 57.227 0.900 RESID 188 (E): CB 31.015 31.015 30.882 0.133 RESID 188 (E): H 7.957 7.957 8.246 -0.289 RESID 189 (W): HA 4.712 4.712 4.394 0.318 RESID 189 (W): CA 59.561 59.561 61.712 -2.151 RESID 189 (W): CB 30.777 30.777 29.415 1.362 RESID 189 (W): H 8.065 8.065 8.931 -0.866 RESID 190 (S): HA 4.021 4.021 4.127 -0.106 RESID 190 (S): CA 62.020 62.020 61.744 0.276 RESID 190 (S): CB 62.016 62.016 62.629 -0.613 RESID 190 (S): H 8.468 8.468 8.131 0.337 RESID 191 (T): HA 4.035 4.035 4.300 -0.265 RESID 191 (T): CA 66.332 66.332 65.672 0.660 RESID 191 (T): CB 68.522 68.522 69.007 -0.485 RESID 191 (T): H 7.580 7.580 7.500 0.080 RESID 192 (S): HA 4.247 4.247 4.219 0.028 RESID 192 (S): CA 62.217 62.217 62.450 -0.233 RESID 192 (S): CB 62.028 62.028 62.816 -0.787 RESID 192 (S): H 8.616 8.616 8.266 0.350 RESID 193 (I): HA 3.753 3.753 3.810 -0.057 RESID 193 (I): CA 64.397 64.397 64.526 -0.129 RESID 193 (I): CB 35.777 35.777 36.999 -1.222 RESID 193 (I): H 8.172 8.172 8.488 -0.316 RESID 194 (E): HA 4.063 4.063 4.025 0.038 RESID 194 (E): CA 60.461 60.461 59.446 1.015 RESID 194 (E): CB 29.036 29.036 29.230 -0.194 RESID 194 (E): H 8.673 8.673 7.940 0.733 RESID 195 (N): HA 4.562 4.562 4.640 -0.078 RESID 195 (N): CA 55.659 55.659 55.950 -0.291 RESID 195 (N): CB 37.410 37.410 39.129 -1.719 RESID 195 (N): H 8.692 8.692 7.930 0.762 RESID 196 (V): HA 3.603 3.603 3.704 -0.101 RESID 196 (V): CA 67.544 67.544 66.392 1.152 RESID 196 (V): CB 31.517 31.517 31.681 -0.164 RESID 196 (V): H 7.775 7.775 8.315 -0.540 RESID 197 (L): HA 4.012 4.012 4.423 -0.411 RESID 197 (L): CA 57.450 57.450 57.167 0.283 RESID 197 (L): CB 42.363 42.363 41.265 1.098 RESID 197 (L): H 8.167 8.167 8.125 0.042 RESID 198 (K): HA 3.963 3.963 4.028 -0.065 RESID 198 (K): CA 58.050 58.050 58.288 -0.238 RESID 198 (K): CB 33.234 33.234 32.099 1.135 RESID 198 (K): H 8.043 8.043 7.345 0.698 RESID 199 (R): HA 3.622 3.622 3.659 -0.037 RESID 199 (R): CA 58.625 58.625 57.151 1.474 RESID 199 (R): CB 30.507 30.507 29.613 0.893 RESID 199 (R): H 7.119 7.119 7.445 -0.326 RESID 200 (Y): HA 4.439 4.439 4.408 0.031 RESID 200 (Y): CA 54.859 54.859 57.011 -2.151 RESID 200 (Y): CB 36.695 36.695 39.021 -2.326 RESID 200 (Y): H 7.276 7.276 7.162 0.114 RESID 201 (R): HA 4.269 4.269 4.595 -0.326 RESID 201 (R): CA 57.139 57.139 55.953 1.187 RESID 201 (R): CB 30.719 30.719 30.800 -0.081 RESID 201 (R): H 7.878 7.878 8.523 -0.645 RESID 202 (N): HA 4.990 4.990 4.917 0.073 RESID 202 (N): CA 52.524 52.524 52.849 -0.325 RESID 202 (N): CB 38.719 38.719 39.444 -0.725 RESID 202 (N): H 8.543 8.543 8.432 0.111 RESID 203 (I): HA 4.105 4.105 4.281 -0.176 RESID 203 (I): CA 62.847 62.847 63.498 -0.651 RESID 203 (I): CB 41.096 41.096 38.259 2.837 RESID 203 (I): H 8.291 8.291 8.031 0.260 RESID 204 (N): HA 5.132 5.132 4.806 0.326 RESID 204 (N): CA 54.513 54.513 53.978 0.535 RESID 204 (N): CB 39.761 39.761 41.291 -1.530 RESID 204 (N): H 9.450 9.450 8.931 0.519 RESID 205 (A): HA 5.051 5.051 4.779 0.272 RESID 205 (A): CA 51.456 51.456 51.726 -0.270 RESID 205 (A): CB 21.904 21.904 21.610 0.294 RESID 205 (A): H 7.439 7.439 7.491 -0.052 RESID 206 (V): HA 5.302 5.302 4.879 0.423 RESID 206 (V): CA 60.200 60.200 61.345 -1.145 RESID 206 (V): CB 34.559 34.559 34.235 0.324 RESID 206 (V): H 8.728 8.728 8.404 0.324 RESID 207 (V): HA 4.630 4.630 4.490 0.140 RESID 207 (V): CA 58.369 58.369 59.213 -0.844 RESID 207 (V): CB 33.700 33.700 32.869 0.831 RESID 207 (V): H 9.038 9.038 8.303 0.735 RESID 208 (P): HA 4.827 4.827 4.860 -0.033 RESID 208 (P): CA 62.077 62.077 62.571 -0.494 RESID 208 (P): CB 32.734 32.734 32.703 0.031 RESID 209 (G): CA 47.753 47.753 45.351 2.402 RESID 209 (G): H 7.352 7.352 8.251 -0.899 RESID 210 (H): HA 4.493 4.493 5.002 -0.509 RESID 210 (H): CA 55.379 55.379 55.033 0.346 RESID 210 (H): CB 31.233 31.233 30.740 0.493 RESID 210 (H): H 7.733 7.733 8.035 -0.302 RESID 211 (G): CA 43.749 43.749 45.782 -2.033 RESID 211 (G): H 9.424 9.424 8.480 0.944 RESID 212 (E): HA 4.250 4.250 4.442 -0.192 RESID 212 (E): CA 57.154 57.154 55.187 1.967 RESID 212 (E): CB 30.286 30.286 32.038 -1.752 RESID 212 (E): H 8.347 8.347 8.058 0.289 RESID 213 (V): HA 3.943 3.943 4.254 -0.311 RESID 213 (V): CA 64.058 64.058 62.897 1.161 RESID 213 (V): CB 32.179 32.179 32.214 -0.035 RESID 213 (V): H 8.389 8.389 8.494 -0.105 RESID 214 (G): CA 45.688 45.688 45.679 0.009 RESID 214 (G): H 8.226 8.226 8.951 -0.725 RESID 215 (D): HA 4.913 4.913 4.719 0.194 RESID 215 (D): CA 52.726 52.726 53.031 -0.305 RESID 215 (D): CB 41.601 41.601 42.463 -0.862 RESID 215 (D): H 8.448 8.448 7.678 0.770 RESID 216 (K): HA 3.996 3.996 4.082 -0.086 RESID 216 (K): CA 59.964 59.964 58.628 1.336 RESID 216 (K): CB 32.526 32.526 32.392 0.133 RESID 216 (K): H 8.721 8.721 8.809 -0.088 RESID 217 (G): CA 47.213 47.213 46.941 0.272 RESID 217 (G): H 9.322 9.322 8.560 0.762 RESID 218 (L): HA 4.324 4.324 3.960 0.364 RESID 218 (L): CA 59.510 59.510 57.760 1.750 RESID 218 (L): CB 41.443 41.443 41.575 -0.132 RESID 218 (L): H 8.558 8.558 7.995 0.563 RESID 219 (L): HA 4.090 4.090 4.080 0.010 RESID 219 (L): CA 59.777 59.777 58.327 1.450 RESID 219 (L): CB 40.352 40.352 41.525 -1.173 RESID 219 (L): H 8.046 8.046 7.704 0.342 RESID 220 (L): HA 4.113 4.113 3.941 0.172 RESID 220 (L): CA 57.987 57.987 57.600 0.387 RESID 220 (L): CB 40.157 40.157 41.434 -1.277 RESID 220 (L): H 7.055 7.055 7.295 -0.240 RESID 221 (H): HA 4.519 4.519 4.297 0.222 RESID 221 (H): CA 58.962 58.962 59.642 -0.680 RESID 221 (H): CB 30.178 30.178 29.971 0.207 RESID 221 (H): H 8.837 8.837 8.329 0.508 RESID 222 (T): HA 4.479 4.479 3.658 0.821 RESID 222 (T): CA 68.781 68.781 67.250 1.531 RESID 222 (T): CB 68.705 68.705 68.465 0.240 RESID 222 (T): H 7.730 7.730 8.454 -0.724 RESID 223 (L): HA 3.943 3.943 3.834 0.109 RESID 223 (L): CA 58.362 58.362 57.709 0.653 RESID 223 (L): CB 41.393 41.393 41.383 0.010 RESID 223 (L): H 7.548 7.548 7.546 0.002 RESID 224 (D): HA 4.376 4.376 4.337 0.039 RESID 224 (D): CA 57.584 57.584 56.943 0.641 RESID 224 (D): CB 40.297 40.297 40.697 -0.400 RESID 224 (D): H 7.728 7.728 7.615 0.113 RESID 225 (L): HA 3.987 3.987 4.058 -0.071 RESID 225 (L): CA 56.306 56.306 56.182 0.124 RESID 225 (L): CB 42.213 42.213 42.055 0.158 RESID 225 (L): H 7.474 7.474 7.294 0.180 RESID 226 (L): HA 4.044 4.044 4.091 -0.047 RESID 226 (L): CA 55.298 55.298 56.051 -0.753 RESID 226 (L): CB 43.788 43.788 42.474 1.314 RESID 226 (L): H 7.090 7.090 7.488 -0.398 N HA C CA CB H RESID 4 (V): ----- -0.281 ----- 2.015 ----- -0.112 RESID 5 (E): ----- -0.230 ----- -0.099 0.514 ----- RESID 6 (K): ----- -0.201 ----- 0.177 -1.932 -0.160 RESID 7 (T): ----- -0.428 ----- 2.276 -1.380 0.153 RESID 8 (V): ----- 1.204 ----- -1.777 3.304 -0.554 RESID 9 (I): ----- 0.209 ----- 0.719 1.885 0.897 RESID 10 (K): ----- 0.643 ----- -0.165 0.790 0.420 RESID 11 (N): ----- 0.158 ----- -1.930 -2.623 -0.222 RESID 12 (E): ----- 0.027 ----- 1.090 -0.080 0.108 RESID 13 (T): ----- 0.037 ----- -1.194 -0.160 -0.577 RESID 14 (G): ----- ----- ----- 1.209 ----- -0.179 RESID 15 (T): ----- 0.145 ----- -2.744 0.774 0.337 RESID 16 (I): ----- 0.096 ----- 1.641 -0.100 0.033 RESID 17 (S): ----- 0.351 ----- -1.615 0.912 0.923 RESID 18 (I): ----- 0.692 ----- 0.053 -1.794 0.570 RESID 19 (S): ----- 1.290 ----- -1.226 0.591 0.734 RESID 20 (Q): ----- 0.855 ----- 2.541 0.886 0.389 RESID 21 (L): ----- 0.185 ----- 1.180 -0.419 0.144 RESID 22 (N): ----- -0.402 ----- -0.284 -0.378 0.090 RESID 23 (K): ----- 0.135 ----- -0.261 1.446 ----- RESID 24 (N): ----- 0.460 ----- -0.245 1.311 0.227 RESID 25 (V): ----- 0.555 ----- 0.915 3.112 0.642 RESID 26 (W): ----- 0.039 ----- -0.195 -3.134 0.337 RESID 27 (V): ----- 0.243 ----- 0.474 0.841 1.240 RESID 28 (H): ----- 0.247 ----- -0.024 0.903 -0.161 RESID 29 (T): ----- 0.973 ----- 0.060 2.430 0.616 RESID 30 (E): ----- 0.446 ----- 1.036 ----- 0.510 RESID 31 (L): ----- -0.265 ----- -0.463 -3.405 0.689 RESID 32 (G): ----- ----- ----- -1.167 ----- 0.556 RESID 33 (S): ----- 0.884 ----- -2.436 0.965 -0.905 RESID 34 (F): ----- 0.264 ----- 1.351 1.770 -0.025 RESID 35 (N): ----- -0.202 ----- -0.061 -0.573 ----- RESID 36 (G): ----- ----- ----- 0.574 ----- 0.161 RESID 37 (E): ----- 0.096 ----- 0.007 0.302 -0.150 RESID 38 (A): ----- 0.678 ----- -1.902 -0.112 -0.277 RESID 39 (V): ----- 0.246 ----- 0.370 0.631 0.623 RESID 40 (P): ----- 0.466 ----- -0.019 -0.309 ----- RESID 41 (S): ----- -0.116 ----- 1.664 0.127 0.192 RESID 42 (N): ----- 1.535 ----- -1.940 3.182 0.000 RESID 43 (G): ----- ----- ----- -0.322 ----- 0.877 RESID 44 (L): ----- 0.744 ----- -2.308 2.280 1.221 RESID 45 (V): ----- -0.626 ----- 2.215 -0.893 1.175 RESID 46 (L): ----- 0.119 ----- -0.322 -1.319 0.928 RESID 47 (N): ----- 0.180 ----- 1.425 0.211 0.708 RESID 48 (T): ----- 0.973 ----- -2.220 1.891 0.115 RESID 49 (S): ----- -0.312 ----- 2.152 -0.023 ----- RESID 50 (K): ----- 0.175 ----- -0.703 -0.268 0.743 RESID 51 (G): ----- ----- ----- 0.190 ----- -0.525 RESID 52 (L): ----- 0.662 ----- -1.315 1.485 0.881 RESID 53 (V): ----- 0.339 ----- -1.148 -0.971 1.002 RESID 54 (L): ----- 0.540 ----- -0.437 -0.055 -0.264 RESID 55 (V): ----- 0.468 ----- 1.206 -0.283 0.566 RESID 56 (D): ----- -0.094 ----- 5.354 -0.464 1.609 RESID 57 (S): ----- -0.177 ----- -4.263 2.092 0.181 RESID 58 (S): ----- -0.222 ----- 0.201 -0.642 -0.634 RESID 59 (W): ----- -0.599 ----- -1.566 0.782 -1.145 RESID 60 (D): ----- -0.427 ----- -1.221 -0.917 -0.548 RESID 61 (D): ----- 0.321 ----- 1.220 1.530 0.109 RESID 62 (K): ----- -0.070 ----- 1.730 -0.150 -0.094 RESID 63 (L): ----- -0.047 ----- 0.633 1.152 1.955 RESID 64 (T): ----- 0.308 ----- 1.599 -0.148 -0.689 RESID 65 (K): ----- -0.259 ----- 1.101 0.165 0.926 RESID 66 (E): ----- -0.083 ----- 1.747 -0.164 -0.216 RESID 67 (L): ----- -0.049 ----- 1.121 -0.219 1.361 RESID 68 (I): ----- -0.152 ----- 0.045 0.105 0.037 RESID 69 (E): ----- 0.012 ----- ----- ----- 0.586 RESID 70 (M): ----- -0.115 ----- 1.196 0.754 1.108 RESID 71 (V): ----- 0.251 ----- -0.472 0.034 1.176 RESID 72 (E): ----- -0.028 ----- 3.806 0.765 0.973 RESID 73 (K): ----- -0.263 ----- 1.729 -1.664 -0.087 RESID 74 (K): ----- -0.333 ----- 1.288 -1.302 ----- RESID 75 (F): ----- -0.116 ----- 1.945 -0.266 0.909 RESID 76 (Q): ----- 0.049 ----- -0.191 -0.208 -0.480 RESID 77 (K): ----- 0.056 ----- 0.481 0.726 -0.621 RESID 78 (R): ----- -0.047 ----- -0.471 0.208 -0.186 RESID 79 (V): ----- 0.647 ----- -0.820 -0.248 1.314 RESID 80 (T): ----- 0.119 ----- 1.689 -1.341 0.759 RESID 81 (D): ----- 0.651 ----- -0.802 2.309 -0.302 RESID 82 (V): ----- 0.789 ----- -1.765 2.756 0.331 RESID 83 (I): ----- 0.377 ----- -0.924 2.564 -0.010 RESID 84 (I): ----- 0.493 ----- -0.551 -0.080 0.012 RESID 85 (T): ----- 0.177 ----- -0.221 0.199 2.263 RESID 86 (H): ----- -0.462 ----- 5.294 -3.971 -0.361 RESID 87 (A): ----- 0.044 ----- 0.276 -1.288 0.344 RESID 88 (H): ----- 0.797 ----- -2.588 1.365 -1.346 RESID 89 (A): ----- -0.528 ----- 0.717 0.659 -0.019 RESID 90 (D): ----- -1.724 ----- 3.021 -3.280 -0.146 RESID 91 (R): ----- -0.527 ----- -2.128 ----- -1.092 RESID 92 (I): ----- -0.669 ----- 0.939 5.260 -0.336 RESID 93 (G): ----- ----- ----- -0.356 ----- 0.655 RESID 94 (G): ----- ----- ----- 0.881 ----- -0.595 RESID 95 (I): ----- 0.305 ----- -0.458 -0.069 -0.045 RESID 96 (K): ----- -0.084 ----- 1.435 -0.476 0.849 RESID 97 (T): ----- -0.181 ----- 1.227 -0.452 0.332 RESID 98 (L): ----- -0.184 ----- 0.414 -1.958 -0.608 RESID 99 (K): ----- -0.331 ----- 3.412 -0.188 0.809 RESID 100 (E): ----- -0.309 ----- 1.526 -1.595 0.312 RESID 101 (R): ----- -0.083 ----- -0.778 0.128 -0.268 RESID 102 (G): ----- ----- ----- 1.773 ----- 0.050 RESID 103 (I): ----- -0.600 ----- 0.633 -0.822 0.260 RESID 104 (K): ----- -0.442 ----- 2.878 -0.346 -1.001 RESID 105 (A): ----- 0.244 ----- -0.993 -0.899 -0.066 RESID 106 (H): ----- 0.707 ----- -1.290 -0.844 1.373 RESID 107 (S): ----- 0.389 ----- 0.773 1.540 0.053 RESID 108 (T): ----- 0.433 ----- 1.021 0.814 2.054 RESID 109 (A): ----- 0.121 ----- 0.630 -0.537 0.274 RESID 110 (L): ----- 0.171 ----- 0.446 -0.046 0.335 RESID 111 (T): ----- 0.007 ----- -0.134 -0.812 0.598 RESID 112 (A): ----- -0.323 ----- 1.290 -0.617 -0.320 RESID 113 (E): ----- 0.010 ----- 0.114 0.161 0.218 RESID 114 (L): ----- -0.224 ----- 1.644 -1.345 0.773 RESID 115 (A): ----- -0.008 ----- 0.741 0.166 1.237 RESID 116 (K): ----- 0.306 ----- 0.597 0.393 -0.109 RESID 117 (K): ----- ----- ----- ----- 0.445 0.184 RESID 118 (N): ----- 0.146 ----- -0.403 -0.403 -0.030 RESID 119 (G): ----- ----- ----- 1.196 ----- -0.042 RESID 120 (Y): ----- 0.533 ----- -1.493 1.768 1.125 RESID 121 (E): ----- -0.184 ----- 0.898 0.103 -0.925 RESID 122 (E): ----- 0.274 ----- -1.023 2.026 0.101 RESID 123 (P): ----- 0.311 ----- -0.633 -1.555 ----- RESID 124 (L): ----- -0.023 ----- 1.481 2.399 0.487 RESID 125 (G): ----- ----- ----- 1.417 ----- -0.949 RESID 126 (D): ----- -0.337 ----- 0.472 -1.617 1.520 RESID 127 (L): ----- -0.183 ----- 1.227 -4.849 0.822 RESID 128 (Q): ----- -0.178 ----- -0.895 -0.262 -0.280 RESID 129 (T): ----- 0.367 ----- 2.992 -1.366 0.153 RESID 130 (V): ----- 0.661 ----- 1.313 -0.604 0.146 RESID 131 (T): ----- 0.201 ----- 0.635 -0.112 0.178 RESID 132 (N): ----- 0.499 ----- -0.108 2.544 0.279 RESID 133 (L): ----- 0.298 ----- -1.149 3.106 1.331 RESID 134 (K): ----- 0.192 ----- -0.154 0.470 0.251 RESID 135 (F): ----- 0.140 ----- -1.565 2.401 0.446 RESID 136 (G): ----- ----- ----- 0.901 ----- 0.277 RESID 137 (N): ----- -0.243 ----- 1.276 0.138 ----- RESID 138 (M): ----- 0.341 ----- -0.181 -2.555 0.875 RESID 139 (K): ----- 0.065 ----- 0.520 0.882 -0.519 RESID 140 (V): ----- -0.167 ----- 1.213 0.536 -0.126 RESID 141 (E): ----- 0.727 ----- -0.985 0.658 0.246 RESID 142 (T): ----- 0.697 ----- -1.417 -1.093 1.161 RESID 143 (F): ----- 1.127 ----- -3.571 0.295 ----- RESID 144 (Y): ----- 0.371 ----- 0.127 -0.640 1.193 RESID 145 (P): ----- -0.474 ----- -1.069 -0.246 ----- RESID 146 (G): ----- ----- ----- -1.066 ----- ----- RESID 147 (K): ----- -0.358 ----- 0.652 1.098 0.001 RESID 148 (G): ----- ----- ----- 2.233 ----- 0.099 RESID 149 (H): ----- -0.886 ----- 1.033 -3.277 -1.021 RESID 150 (T): ----- -0.156 ----- -0.072 0.735 0.339 RESID 151 (E): ----- -0.362 ----- -1.166 0.744 0.615 RESID 152 (D): ----- -0.139 ----- 1.959 2.748 1.511 RESID 153 (N): ----- -0.247 ----- 1.233 -1.227 -1.225 RESID 154 (I): ----- 0.763 ----- 0.612 0.211 0.414 RESID 155 (V): ----- 0.330 ----- -0.302 -0.506 0.362 RESID 156 (V): ----- 0.766 ----- -0.891 1.153 0.364 RESID 157 (W): ----- 0.616 ----- -1.145 0.224 1.036 RESID 158 (L): ----- 0.402 ----- -0.899 -1.728 1.114 RESID 159 (P): ----- -0.560 ----- 0.417 2.393 ----- RESID 160 (Q): ----- -0.110 ----- 1.006 -2.102 0.678 RESID 161 (Y): ----- 0.138 ----- -1.326 2.971 ----- RESID 162 (N): ----- -0.433 ----- 0.612 -0.614 -0.278 RESID 163 (I): ----- 0.187 ----- -0.291 3.212 -1.128 RESID 164 (L): ----- 0.342 ----- -1.285 0.848 0.826 RESID 165 (V): ----- -0.218 ----- 1.993 -0.418 1.960 RESID 166 (G): ----- ----- ----- -0.931 ----- -0.019 RESID 167 (G): ----- ----- ----- 0.192 ----- 0.125 RESID 168 (C): ----- 0.106 ----- 2.591 3.763 -0.265 RESID 169 (L): ----- -0.500 ----- -1.749 1.542 -0.942 RESID 170 (V): ----- 0.178 ----- 0.142 2.483 0.051 RESID 171 (K): ----- 0.252 ----- -2.610 -1.832 0.662 RESID 172 (S): ----- -0.109 ----- 0.358 -1.109 -0.034 RESID 173 (T): ----- -0.507 ----- 0.127 -0.301 -0.640 RESID 174 (S): ----- -0.005 ----- 0.610 -0.404 0.227 RESID 175 (A): ----- 0.356 ----- -0.768 -0.193 -0.010 RESID 176 (K): ----- 0.133 ----- -1.871 -1.336 0.339 RESID 177 (D): ----- 0.003 ----- -0.113 1.181 0.176 RESID 178 (L): ----- -0.416 ----- 0.594 -0.420 -0.160 RESID 179 (G): ----- ----- ----- 0.609 ----- 0.837 RESID 180 (N): ----- -0.183 ----- 1.596 -0.672 0.255 RESID 181 (V): ----- 0.925 ----- -2.664 1.669 0.651 RESID 182 (A): ----- 0.168 ----- 1.423 -0.584 -0.241 RESID 183 (D): ----- 0.276 ----- -0.563 0.557 -0.450 RESID 184 (A): ----- 0.037 ----- 0.520 0.724 0.164 RESID 185 (Y): ----- -0.208 ----- -0.741 0.036 0.392 RESID 186 (V): ----- 0.268 ----- 0.957 -0.087 -0.066 RESID 187 (N): ----- 0.177 ----- 0.268 -0.440 0.230 RESID 188 (E): ----- -0.032 ----- 0.900 0.133 -0.289 RESID 189 (W): ----- 0.318 ----- -2.151 1.362 -0.866 RESID 190 (S): ----- -0.106 ----- 0.276 -0.613 0.337 RESID 191 (T): ----- -0.265 ----- 0.660 -0.485 0.080 RESID 192 (S): ----- 0.028 ----- -0.233 -0.787 0.350 RESID 193 (I): ----- -0.057 ----- -0.129 -1.222 -0.316 RESID 194 (E): ----- 0.038 ----- 1.015 -0.194 0.733 RESID 195 (N): ----- -0.078 ----- -0.291 -1.719 0.762 RESID 196 (V): ----- -0.101 ----- 1.152 -0.164 -0.540 RESID 197 (L): ----- -0.411 ----- 0.283 1.098 0.042 RESID 198 (K): ----- -0.065 ----- -0.238 1.135 0.698 RESID 199 (R): ----- -0.037 ----- 1.474 0.893 -0.326 RESID 200 (Y): ----- 0.031 ----- -2.151 -2.326 0.114 RESID 201 (R): ----- -0.326 ----- 1.187 -0.081 -0.645 RESID 202 (N): ----- 0.073 ----- -0.325 -0.725 0.111 RESID 203 (I): ----- -0.176 ----- -0.651 2.837 0.260 RESID 204 (N): ----- 0.326 ----- 0.535 -1.530 0.519 RESID 205 (A): ----- 0.272 ----- -0.270 0.294 -0.052 RESID 206 (V): ----- 0.423 ----- -1.145 0.324 0.324 RESID 207 (V): ----- 0.140 ----- -0.844 0.831 0.735 RESID 208 (P): ----- -0.033 ----- -0.494 0.031 ----- RESID 209 (G): ----- ----- ----- 2.402 ----- -0.899 RESID 210 (H): ----- -0.509 ----- 0.346 0.493 -0.302 RESID 211 (G): ----- ----- ----- -2.033 ----- 0.944 RESID 212 (E): ----- -0.192 ----- 1.967 -1.752 0.289 RESID 213 (V): ----- -0.311 ----- 1.161 -0.035 -0.105 RESID 214 (G): ----- ----- ----- 0.009 ----- -0.725 RESID 215 (D): ----- 0.194 ----- -0.305 -0.862 0.770 RESID 216 (K): ----- -0.086 ----- 1.336 0.133 -0.088 RESID 217 (G): ----- ----- ----- 0.272 ----- 0.762 RESID 218 (L): ----- 0.364 ----- 1.750 -0.132 0.563 RESID 219 (L): ----- 0.010 ----- 1.450 -1.173 0.342 RESID 220 (L): ----- 0.172 ----- 0.387 -1.277 -0.240 RESID 221 (H): ----- 0.222 ----- -0.680 0.207 0.508 RESID 222 (T): ----- 0.821 ----- 1.531 0.240 -0.724 RESID 223 (L): ----- 0.109 ----- 0.653 0.010 0.002 RESID 224 (D): ----- 0.039 ----- 0.641 -0.400 0.113 RESID 225 (L): ----- -0.071 ----- 0.124 0.158 0.180 RESID 226 (L): ----- -0.047 ----- -0.753 1.314 -0.398 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 243 Average Difference: -0.088 +/- 0.453 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: 1.408 ppm Count: 222 Average Difference: -0.206 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 199 Average Difference: -0.106 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 210 Average Difference: -0.225 +/- 0.646 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.756 -0.351 RESID 3 (K): CA 56.151 56.151 56.256 -0.105 RESID 3 (K): H 8.477 8.477 8.310 0.167 RESID 4 (V): HA 4.189 4.189 4.596 -0.407 RESID 4 (V): CA 62.161 62.161 60.846 1.315 RESID 4 (V): H 8.249 8.249 8.174 0.075 RESID 5 (E): HA 4.400 4.400 4.566 -0.166 RESID 5 (E): CA 56.208 56.208 56.296 -0.088 RESID 5 (E): CB 30.651 30.651 30.163 0.488 RESID 6 (K): HA 4.461 4.461 4.692 -0.231 RESID 6 (K): CA 56.066 56.066 55.721 0.345 RESID 6 (K): CB 33.256 33.256 34.129 -0.873 RESID 6 (K): H 8.391 8.391 7.726 0.665 RESID 7 (T): HA 4.325 4.325 4.720 -0.395 RESID 7 (T): CA 63.394 63.394 61.270 2.124 RESID 7 (T): CB 69.625 69.625 71.287 -1.662 RESID 7 (T): H 8.378 8.378 8.162 0.216 RESID 8 (V): HA 5.177 5.177 3.953 1.224 RESID 8 (V): CA 61.341 61.341 62.965 -1.624 RESID 8 (V): CB 34.907 34.907 31.951 2.956 RESID 8 (V): H 8.160 8.160 8.497 -0.337 RESID 9 (I): HA 4.512 4.512 4.368 0.144 RESID 9 (I): CA 60.353 60.353 59.935 0.418 RESID 9 (I): CB 40.270 40.270 38.532 1.738 RESID 9 (I): H 9.317 9.317 8.391 0.926 RESID 10 (K): HA 5.603 5.603 4.982 0.621 RESID 10 (K): CA 54.527 54.527 54.799 -0.272 RESID 10 (K): CB 37.068 37.068 36.285 0.783 RESID 10 (K): H 8.585 8.585 8.211 0.374 RESID 11 (N): HA 4.827 4.827 4.811 0.016 RESID 11 (N): CA 51.781 51.781 53.147 -1.366 RESID 11 (N): CB 37.655 37.655 40.334 -2.679 RESID 11 (N): H 8.480 8.480 8.355 0.125 RESID 12 (E): HA 4.097 4.097 4.049 0.048 RESID 12 (E): CA 60.285 60.285 59.156 1.129 RESID 12 (E): CB 29.696 29.696 29.730 -0.034 RESID 12 (E): H 8.954 8.954 8.879 0.075 RESID 13 (T): HA 4.349 4.349 4.302 0.047 RESID 13 (T): CA 61.505 61.505 62.526 -1.021 RESID 13 (T): CB 69.555 69.555 69.296 0.258 RESID 13 (T): H 7.458 7.458 7.918 -0.460 RESID 14 (G): CA 46.221 46.221 45.493 0.728 RESID 14 (G): H 7.697 7.697 8.322 -0.625 RESID 15 (T): HA 4.224 4.224 4.138 0.086 RESID 15 (T): CA 63.060 63.060 64.842 -1.782 RESID 15 (T): CB 70.027 70.027 69.081 0.946 RESID 15 (T): H 8.184 8.184 8.071 0.113 RESID 16 (I): HA 5.043 5.043 5.151 -0.108 RESID 16 (I): CA 61.327 61.327 59.535 1.792 RESID 16 (I): CB 41.857 41.857 42.036 -0.180 RESID 16 (I): H 7.896 7.896 7.795 0.101 RESID 17 (S): HA 5.620 5.620 5.436 0.184 RESID 17 (S): CA 56.386 56.386 57.586 -1.200 RESID 17 (S): CB 66.695 66.695 66.018 0.677 RESID 17 (S): H 9.189 9.189 8.596 0.593 RESID 18 (I): HA 5.915 5.915 5.153 0.762 RESID 18 (I): CA 59.398 59.398 59.393 0.005 RESID 18 (I): CB 40.734 40.734 42.458 -1.724 RESID 18 (I): H 9.456 9.456 8.873 0.583 RESID 19 (S): HA 5.696 5.696 4.406 1.290 RESID 19 (S): CA 56.332 56.332 57.437 -1.105 RESID 19 (S): CB 65.676 65.676 65.172 0.504 RESID 19 (S): H 9.407 9.407 8.658 0.749 RESID 20 (Q): HA 2.930 2.930 2.159 0.771 RESID 20 (Q): CA 58.384 58.384 55.812 2.572 RESID 20 (Q): CB 29.037 29.037 28.081 0.956 RESID 20 (Q): H 8.378 8.378 8.012 0.366 RESID 21 (L): HA 4.521 4.521 4.202 0.319 RESID 21 (L): CA 56.288 56.288 55.435 0.853 RESID 21 (L): CB 42.822 42.822 43.021 -0.199 RESID 21 (L): H 8.653 8.653 8.570 0.083 RESID 22 (N): HA 4.484 4.484 4.850 -0.366 RESID 22 (N): CA 52.416 52.416 51.996 0.420 RESID 22 (N): CB 39.386 39.386 39.712 -0.326 RESID 22 (N): H 8.300 8.300 7.940 0.360 RESID 23 (K): HA 3.998 3.998 4.047 -0.049 RESID 23 (K): CA 60.115 60.115 59.357 0.758 RESID 23 (K): CB 32.364 32.364 32.545 -0.181 RESID 24 (N): HA 5.214 5.214 4.963 0.251 RESID 24 (N): CA 54.183 54.183 52.208 1.975 RESID 24 (N): CB 40.607 40.607 38.253 2.354 RESID 24 (N): H 8.401 8.401 8.304 0.097 RESID 25 (V): HA 4.889 4.889 4.515 0.374 RESID 25 (V): CA 62.557 62.557 62.134 0.423 RESID 25 (V): CB 33.866 33.866 34.647 -0.781 RESID 25 (V): H 7.683 7.683 7.279 0.404 RESID 26 (W): HA 5.391 5.391 5.497 -0.106 RESID 26 (W): CA 55.442 55.442 55.604 -0.162 RESID 26 (W): CB 31.048 31.048 34.106 -3.058 RESID 26 (W): H 9.543 9.543 9.173 0.370 RESID 27 (V): HA 4.849 4.849 4.631 0.218 RESID 27 (V): CA 61.778 61.778 61.333 0.445 RESID 27 (V): CB 34.214 34.214 33.056 1.158 RESID 27 (V): H 9.990 9.990 8.636 1.354 RESID 28 (H): HA 5.792 5.792 5.494 0.298 RESID 28 (H): CA 53.735 53.735 53.648 0.087 RESID 28 (H): CB 32.822 32.822 31.468 1.354 RESID 28 (H): H 8.539 8.539 8.614 -0.075 RESID 29 (T): HA 6.150 6.150 5.091 1.059 RESID 29 (T): CA 61.191 61.191 61.276 -0.085 RESID 29 (T): CB 72.886 72.886 71.276 1.610 RESID 29 (T): H 9.426 9.426 8.816 0.610 RESID 30 (E): HA 6.002 6.002 5.661 0.341 RESID 30 (E): CA 54.716 54.716 53.412 1.304 RESID 30 (E): H 8.932 8.932 8.437 0.495 RESID 31 (L): HA 4.670 4.670 4.989 -0.319 RESID 31 (L): CA 53.856 53.856 54.129 -0.273 RESID 31 (L): CB 42.507 42.507 45.318 -2.811 RESID 31 (L): H 8.724 8.724 7.998 0.726 RESID 32 (G): CA 42.653 42.653 44.410 -1.757 RESID 32 (G): H 8.197 8.197 8.064 0.133 RESID 33 (S): HA 4.927 4.927 4.615 0.312 RESID 33 (S): CA 56.653 56.653 58.412 -1.759 RESID 33 (S): CB 63.986 63.986 63.783 0.203 RESID 33 (S): H 7.519 7.519 8.350 -0.831 RESID 34 (F): HA 4.730 4.730 4.675 0.055 RESID 34 (F): CA 57.640 57.640 57.833 -0.193 RESID 34 (F): CB 41.378 41.378 39.578 1.800 RESID 34 (F): H 8.754 8.754 8.157 0.597 RESID 35 (N): HA 4.270 4.270 4.621 -0.351 RESID 35 (N): CA 53.816 53.816 52.696 1.120 RESID 35 (N): CB 37.514 37.514 39.108 -1.594 RESID 36 (G): CA 45.483 45.483 44.686 0.797 RESID 36 (G): H 8.494 8.494 7.695 0.799 RESID 37 (E): HA 4.624 4.624 4.429 0.195 RESID 37 (E): CA 54.568 54.568 55.294 -0.726 RESID 37 (E): CB 32.392 32.392 32.043 0.349 RESID 37 (E): H 7.754 7.754 7.722 0.032 RESID 38 (A): HA 4.914 4.914 4.333 0.581 RESID 38 (A): CA 51.302 51.302 52.991 -1.689 RESID 38 (A): CB 19.199 19.199 19.284 -0.085 RESID 38 (A): H 8.453 8.453 8.524 -0.071 RESID 39 (V): HA 4.789 4.789 4.480 0.309 RESID 39 (V): CA 58.905 58.905 58.500 0.405 RESID 39 (V): CB 34.860 34.860 35.053 -0.193 RESID 39 (V): H 8.447 8.447 7.855 0.592 RESID 40 (P): HA 5.799 5.799 5.380 0.419 RESID 40 (P): CA 62.313 62.313 62.518 -0.205 RESID 40 (P): CB 32.383 32.383 32.589 -0.206 RESID 41 (S): HA 4.786 4.786 4.849 -0.063 RESID 41 (S): CA 57.995 57.995 56.375 1.620 RESID 41 (S): CB 65.219 65.219 65.012 0.207 RESID 41 (S): H 9.150 9.150 9.002 0.148 RESID 42 (N): HA 6.324 6.324 4.722 1.602 RESID 42 (N): CA 51.229 51.229 53.490 -2.261 RESID 42 (N): CB 42.875 42.875 39.295 3.580 RESID 42 (N): H 8.497 8.497 8.405 0.092 RESID 43 (G): CA 44.119 44.119 44.213 -0.094 RESID 43 (G): H 8.680 8.680 7.678 1.002 RESID 44 (L): HA 5.738 5.738 5.209 0.529 RESID 44 (L): CA 53.088 53.088 54.981 -1.893 RESID 44 (L): CB 49.706 49.706 46.925 2.781 RESID 44 (L): H 9.087 9.087 8.137 0.950 RESID 45 (V): HA 4.574 4.574 5.150 -0.576 RESID 45 (V): CA 62.195 62.195 60.639 1.556 RESID 45 (V): CB 34.244 34.244 35.027 -0.783 RESID 45 (V): H 10.055 10.055 9.134 0.921 RESID 46 (L): HA 5.150 5.150 4.827 0.323 RESID 46 (L): CA 52.895 52.895 53.170 -0.275 RESID 46 (L): CB 42.210 42.210 43.380 -1.170 RESID 46 (L): H 9.551 9.551 8.810 0.741 RESID 47 (N): HA 4.692 4.692 4.527 0.165 RESID 47 (N): CA 52.184 52.184 51.334 0.850 RESID 47 (N): CB 37.987 37.987 38.002 -0.015 RESID 47 (N): H 8.851 8.851 8.113 0.738 RESID 48 (T): HA 5.213 5.213 4.490 0.723 RESID 48 (T): CA 60.090 60.090 61.325 -1.235 RESID 48 (T): CB 71.958 71.958 70.442 1.516 RESID 48 (T): H 7.355 7.355 7.462 -0.107 RESID 49 (S): HA 4.309 4.309 4.589 -0.280 RESID 49 (S): CA 60.304 60.304 58.827 1.477 RESID 49 (S): CB 62.910 62.910 63.324 -0.414 RESID 50 (K): HA 4.717 4.717 4.431 0.286 RESID 50 (K): CA 54.915 54.915 54.461 0.454 RESID 50 (K): CB 33.337 33.337 32.111 1.226 RESID 50 (K): H 8.146 8.146 7.293 0.853 RESID 51 (G): CA 44.595 44.595 44.195 0.400 RESID 51 (G): H 7.324 7.324 7.544 -0.220 RESID 52 (L): HA 5.201 5.201 4.537 0.664 RESID 52 (L): CA 53.686 53.686 55.555 -1.869 RESID 52 (L): CB 44.123 44.123 42.469 1.654 RESID 52 (L): H 9.021 9.021 7.851 1.170 RESID 53 (V): HA 4.881 4.881 4.555 0.326 RESID 53 (V): CA 59.764 59.764 61.025 -1.261 RESID 53 (V): CB 34.605 34.605 35.663 -1.058 RESID 53 (V): H 8.604 8.604 7.639 0.965 RESID 54 (L): HA 5.663 5.663 5.135 0.528 RESID 54 (L): CA 52.640 52.640 53.722 -1.082 RESID 54 (L): CB 43.750 43.750 44.282 -0.532 RESID 54 (L): H 8.580 8.580 8.868 -0.288 RESID 55 (V): HA 4.390 4.390 3.883 0.507 RESID 55 (V): CA 64.123 64.123 64.300 -0.177 RESID 55 (V): CB 31.141 31.141 31.724 -0.583 RESID 55 (V): H 9.383 9.383 8.669 0.714 RESID 56 (D): HA 4.671 4.671 4.771 -0.100 RESID 56 (D): CA 58.477 58.477 53.283 5.194 RESID 56 (D): CB 41.676 41.676 42.207 -0.531 RESID 56 (D): H 9.295 9.295 7.640 1.655 RESID 57 (S): HA 4.403 4.403 4.636 -0.233 RESID 57 (S): CA 55.002 55.002 59.341 -4.339 RESID 57 (S): CB 65.986 65.986 64.027 1.959 RESID 57 (S): H 8.292 8.292 8.011 0.281 RESID 58 (S): HA 4.451 4.451 4.798 -0.347 RESID 58 (S): CA 57.535 57.535 57.880 -0.345 RESID 58 (S): CB 64.055 64.055 64.634 -0.579 RESID 58 (S): H 7.694 7.694 8.398 -0.704 RESID 59 (W): HA 4.256 4.256 4.772 -0.516 RESID 59 (W): CA 58.455 58.455 59.904 -1.449 RESID 59 (W): CB 31.091 31.091 30.208 0.883 RESID 59 (W): H 7.501 7.501 8.689 -1.188 RESID 60 (D): HA 4.609 4.609 5.104 -0.495 RESID 60 (D): CA 52.535 52.535 53.713 -1.178 RESID 60 (D): CB 42.808 42.808 43.514 -0.707 RESID 60 (D): H 7.353 7.353 7.842 -0.489 RESID 61 (D): HA 4.589 4.589 4.375 0.214 RESID 61 (D): CA 59.208 59.208 57.526 1.681 RESID 61 (D): CB 42.248 42.248 40.700 1.548 RESID 61 (D): H 8.815 8.815 8.580 0.235 RESID 62 (K): HA 4.097 4.097 4.167 -0.070 RESID 62 (K): CA 60.055 60.055 58.471 1.584 RESID 62 (K): CB 32.142 32.142 32.494 -0.352 RESID 62 (K): H 8.207 8.207 8.309 -0.102 RESID 63 (L): HA 4.212 4.212 4.340 -0.128 RESID 63 (L): CA 57.786 57.786 57.188 0.598 RESID 63 (L): CB 43.917 43.917 42.764 1.153 RESID 63 (L): H 9.540 9.540 7.617 1.923 RESID 64 (T): HA 4.240 4.240 4.004 0.236 RESID 64 (T): CA 67.679 67.679 65.886 1.793 RESID 64 (T): CB 68.510 68.510 68.383 0.127 RESID 64 (T): H 7.694 7.694 8.271 -0.577 RESID 65 (K): HA 3.685 3.685 3.974 -0.289 RESID 65 (K): CA 61.029 61.029 59.852 1.177 RESID 65 (K): CB 32.490 32.490 32.368 0.122 RESID 65 (K): H 8.611 8.611 7.599 1.012 RESID 66 (E): HA 4.056 4.056 4.223 -0.167 RESID 66 (E): CA 59.828 59.828 57.752 2.076 RESID 66 (E): CB 29.380 29.380 29.808 -0.428 RESID 66 (E): H 7.582 7.582 7.777 -0.195 RESID 67 (L): HA 4.041 4.041 4.218 -0.177 RESID 67 (L): CA 58.644 58.644 57.033 1.611 RESID 67 (L): CB 41.629 41.629 42.717 -1.088 RESID 67 (L): H 8.488 8.488 7.506 0.982 RESID 68 (I): HA 3.440 3.440 3.637 -0.197 RESID 68 (I): CA 65.421 65.421 65.036 0.385 RESID 68 (I): CB 37.573 37.573 37.274 0.299 RESID 68 (I): H 8.301 8.301 8.324 -0.023 RESID 69 (E): HA 4.051 4.051 4.143 -0.092 RESID 69 (E): H 8.322 8.322 8.095 0.227 RESID 70 (M): HA 4.058 4.058 4.164 -0.106 RESID 70 (M): CA 59.758 59.758 59.370 0.388 RESID 70 (M): CB 33.781 33.781 33.221 0.560 RESID 70 (M): H 8.430 8.430 7.576 0.854 RESID 71 (V): HA 4.015 4.015 3.789 0.226 RESID 71 (V): CA 65.416 65.416 65.700 -0.284 RESID 71 (V): CB 30.979 30.979 31.369 -0.390 RESID 71 (V): H 8.478 8.478 7.348 1.130 RESID 72 (E): HA 4.522 4.522 4.579 -0.057 RESID 72 (E): CA 60.104 60.104 56.313 3.791 RESID 72 (E): CB 28.779 28.779 28.119 0.660 RESID 72 (E): H 8.827 8.827 7.751 1.076 RESID 73 (K): HA 4.115 4.115 4.399 -0.284 RESID 73 (K): CA 58.927 58.927 57.220 1.707 RESID 73 (K): CB 32.395 32.395 34.530 -2.135 RESID 73 (K): H 7.682 7.682 7.830 -0.148 RESID 74 (K): HA 3.933 3.933 4.260 -0.327 RESID 74 (K): CA 58.415 58.415 57.577 0.838 RESID 74 (K): CB 31.427 31.427 32.341 -0.914 RESID 75 (F): HA 4.454 4.454 4.420 0.034 RESID 75 (F): CA 58.593 58.593 56.823 1.770 RESID 75 (F): CB 39.159 39.159 38.594 0.565 RESID 75 (F): H 8.154 8.154 7.318 0.836 RESID 76 (Q): HA 3.974 3.974 3.975 -0.001 RESID 76 (Q): CA 56.453 56.453 56.691 -0.238 RESID 76 (Q): CB 25.875 25.875 26.022 -0.147 RESID 76 (Q): H 7.800 7.800 8.126 -0.326 RESID 77 (K): HA 4.595 4.595 4.538 0.057 RESID 77 (K): CA 54.703 54.703 54.249 0.454 RESID 77 (K): CB 37.541 37.541 37.098 0.443 RESID 77 (K): H 7.535 7.535 8.173 -0.638 RESID 78 (R): HA 4.537 4.537 4.615 -0.078 RESID 78 (R): CA 54.332 54.332 55.006 -0.674 RESID 78 (R): CB 31.710 31.710 31.499 0.211 RESID 78 (R): H 8.130 8.130 8.299 -0.169 RESID 79 (V): HA 4.576 4.576 3.999 0.577 RESID 79 (V): CA 62.193 62.193 63.446 -1.253 RESID 79 (V): CB 31.410 31.410 32.250 -0.840 RESID 79 (V): H 10.202 10.202 8.906 1.296 RESID 80 (T): HA 4.620 4.620 4.571 0.049 RESID 80 (T): CA 62.470 62.470 60.649 1.821 RESID 80 (T): CB 69.248 69.248 70.383 -1.135 RESID 80 (T): H 9.041 9.041 8.280 0.761 RESID 81 (D): HA 5.798 5.798 5.128 0.670 RESID 81 (D): CA 53.264 53.264 54.318 -1.054 RESID 81 (D): CB 47.722 47.722 44.866 2.856 RESID 81 (D): H 7.238 7.238 7.596 -0.358 RESID 82 (V): HA 5.561 5.561 4.833 0.728 RESID 82 (V): CA 59.421 59.421 61.142 -1.721 RESID 82 (V): CB 36.410 36.410 34.294 2.116 RESID 82 (V): H 9.434 9.434 9.128 0.306 RESID 83 (I): HA 4.500 4.500 4.165 0.335 RESID 83 (I): CA 61.020 61.020 61.883 -0.863 RESID 83 (I): CB 40.807 40.807 37.954 2.853 RESID 83 (I): H 8.861 8.861 8.938 -0.077 RESID 84 (I): HA 5.056 5.056 4.481 0.575 RESID 84 (I): CA 58.350 58.350 58.801 -0.451 RESID 84 (I): CB 37.697 37.697 38.405 -0.708 RESID 84 (I): H 8.597 8.597 8.691 -0.094 RESID 85 (T): HA 4.411 4.411 4.326 0.085 RESID 85 (T): CA 64.165 64.165 63.792 0.373 RESID 85 (T): CB 70.032 70.032 69.894 0.137 RESID 85 (T): H 11.087 11.087 8.754 2.333 RESID 86 (H): HA 4.750 4.750 5.129 -0.379 RESID 86 (H): CA 58.114 58.114 52.808 5.306 RESID 86 (H): CB 28.153 28.153 32.014 -3.861 RESID 86 (H): H 7.150 7.150 7.505 -0.355 RESID 87 (A): HA 4.341 4.341 4.155 0.186 RESID 87 (A): CA 51.532 51.532 51.526 0.006 RESID 87 (A): CB 17.393 17.393 18.532 -1.139 RESID 87 (A): H 8.764 8.764 8.281 0.483 RESID 88 (H): HA 5.402 5.402 4.683 0.719 RESID 88 (H): CA 52.580 52.580 54.586 -2.006 RESID 88 (H): CB 35.447 35.447 33.712 1.735 RESID 88 (H): H 6.264 6.264 7.524 -1.260 RESID 89 (A): HA 3.649 3.649 4.193 -0.544 RESID 89 (A): CA 55.973 55.973 55.290 0.683 RESID 89 (A): CB 19.881 19.881 19.269 0.612 RESID 89 (A): H 8.945 8.945 8.755 0.190 RESID 90 (D): HA 2.403 2.403 4.133 -1.730 RESID 90 (D): CA 56.569 56.569 53.659 2.910 RESID 90 (D): CB 36.149 36.149 39.915 -3.766 RESID 90 (D): H 8.199 8.199 8.445 -0.246 RESID 91 (R): HA 3.885 3.885 4.351 -0.466 RESID 91 (R): CA 54.637 54.637 56.585 -1.948 RESID 91 (R): H 6.732 6.732 7.831 -1.099 RESID 92 (I): HA 3.953 3.953 4.716 -0.763 RESID 92 (I): CA 60.877 60.877 59.837 1.040 RESID 92 (I): CB 42.620 42.620 37.174 5.446 RESID 92 (I): H 7.824 7.824 8.288 -0.464 RESID 93 (G): CA 47.287 47.287 47.693 -0.406 RESID 93 (G): H 8.442 8.442 7.871 0.571 RESID 94 (G): CA 44.545 44.545 43.681 0.864 RESID 94 (G): H 7.261 7.261 7.885 -0.624 RESID 95 (I): HA 3.935 3.935 3.701 0.234 RESID 95 (I): CA 63.878 63.878 64.322 -0.444 RESID 95 (I): CB 38.268 38.268 38.400 -0.132 RESID 95 (I): H 8.182 8.182 8.240 -0.058 RESID 96 (K): HA 3.952 3.952 4.096 -0.144 RESID 96 (K): CA 61.362 61.362 58.590 2.772 RESID 96 (K): CB 31.499 31.499 31.633 -0.134 RESID 96 (K): H 9.288 9.288 8.588 0.700 RESID 97 (T): HA 3.855 3.855 4.190 -0.335 RESID 97 (T): CA 67.432 67.432 65.458 1.974 RESID 97 (T): CB 68.034 68.034 69.184 -1.150 RESID 97 (T): H 7.923 7.923 7.631 0.292 RESID 98 (L): HA 3.810 3.810 4.016 -0.206 RESID 98 (L): CA 58.135 58.135 57.829 0.306 RESID 98 (L): CB 39.332 39.332 41.452 -2.120 RESID 98 (L): H 7.697 7.697 8.388 -0.691 RESID 99 (K): HA 4.114 4.114 4.382 -0.268 RESID 99 (K): CA 59.620 59.620 56.107 3.513 RESID 99 (K): CB 31.762 31.762 31.473 0.289 RESID 99 (K): H 8.292 8.292 7.341 0.951 RESID 100 (E): HA 4.101 4.101 4.426 -0.325 RESID 100 (E): CA 59.229 59.229 57.354 1.875 RESID 100 (E): CB 29.644 29.644 31.440 -1.796 RESID 100 (E): H 8.499 8.499 7.785 0.714 RESID 101 (R): HA 4.427 4.427 4.538 -0.111 RESID 101 (R): CA 55.717 55.717 56.070 -0.353 RESID 101 (R): CB 31.584 31.584 30.924 0.659 RESID 101 (R): H 7.511 7.511 7.793 -0.282 RESID 102 (G): CA 46.395 46.395 44.993 1.402 RESID 102 (G): H 7.886 7.886 8.187 -0.301 RESID 103 (I): HA 3.601 3.601 4.128 -0.527 RESID 103 (I): CA 61.475 61.475 60.661 0.814 RESID 103 (I): CB 38.442 38.442 38.935 -0.493 RESID 103 (I): H 8.115 8.115 7.755 0.360 RESID 104 (K): HA 3.994 3.994 4.556 -0.562 RESID 104 (K): CA 57.243 57.243 54.369 2.874 RESID 104 (K): CB 33.070 33.070 33.822 -0.752 RESID 104 (K): H 7.444 7.444 7.851 -0.407 RESID 105 (A): HA 4.942 4.942 4.740 0.202 RESID 105 (A): CA 49.317 49.317 50.203 -0.886 RESID 105 (A): CB 17.978 17.978 18.874 -0.896 RESID 105 (A): H 8.639 8.639 8.713 -0.074 RESID 106 (H): HA 5.102 5.102 4.392 0.710 RESID 106 (H): CA 56.152 56.152 57.453 -1.302 RESID 106 (H): CB 29.570 29.570 30.283 -0.713 RESID 106 (H): H 9.346 9.346 7.990 1.356 RESID 107 (S): HA 4.987 4.987 4.805 0.182 RESID 107 (S): CA 58.507 58.507 57.685 0.822 RESID 107 (S): CB 67.160 67.160 65.733 1.427 RESID 107 (S): H 8.509 8.509 8.390 0.119 RESID 108 (T): HA 4.901 4.901 4.378 0.523 RESID 108 (T): CA 61.886 61.886 61.656 0.230 RESID 108 (T): CB 70.413 70.413 69.550 0.863 RESID 108 (T): H 10.128 10.128 8.582 1.546 RESID 109 (A): HA 4.157 4.157 4.025 0.132 RESID 109 (A): CA 55.979 55.979 54.693 1.286 RESID 109 (A): CB 17.745 17.745 18.521 -0.776 RESID 109 (A): H 9.041 9.041 9.066 -0.025 RESID 110 (L): HA 4.234 4.234 4.131 0.103 RESID 110 (L): CA 57.791 57.791 57.443 0.348 RESID 110 (L): CB 40.935 40.935 41.921 -0.986 RESID 110 (L): H 8.208 8.208 7.859 0.349 RESID 111 (T): HA 4.068 4.068 4.156 -0.088 RESID 111 (T): CA 66.403 66.403 66.624 -0.221 RESID 111 (T): CB 67.638 67.638 68.618 -0.980 RESID 111 (T): H 8.137 8.137 7.507 0.630 RESID 112 (A): HA 3.849 3.849 4.316 -0.467 RESID 112 (A): CA 55.888 55.888 54.176 1.712 RESID 112 (A): CB 17.294 17.294 18.238 -0.944 RESID 112 (A): H 7.444 7.444 7.619 -0.175 RESID 113 (E): HA 4.088 4.088 4.135 -0.047 RESID 113 (E): CA 59.386 59.386 59.025 0.361 RESID 113 (E): CB 29.692 29.692 29.722 -0.030 RESID 113 (E): H 7.997 7.997 7.832 0.165 RESID 114 (L): HA 4.086 4.086 4.356 -0.270 RESID 114 (L): CA 57.653 57.653 56.310 1.343 RESID 114 (L): CB 41.014 41.014 42.208 -1.194 RESID 114 (L): H 8.540 8.540 7.489 1.051 RESID 115 (A): HA 4.095 4.095 4.146 -0.051 RESID 115 (A): CA 56.243 56.243 55.470 0.773 RESID 115 (A): CB 18.388 18.388 18.229 0.159 RESID 115 (A): H 8.820 8.820 7.601 1.219 RESID 116 (K): HA 4.372 4.372 4.077 0.295 RESID 116 (K): CA 59.279 59.279 58.744 0.535 RESID 116 (K): CB 32.241 32.241 31.884 0.357 RESID 116 (K): H 7.623 7.623 7.705 -0.082 RESID 117 (K): CB 32.613 32.613 32.182 0.431 RESID 117 (K): H 8.085 8.085 7.960 0.125 RESID 118 (N): HA 4.912 4.912 4.730 0.182 RESID 118 (N): CA 53.232 53.232 54.033 -0.801 RESID 118 (N): CB 39.311 39.311 40.238 -0.927 RESID 118 (N): H 8.077 8.077 8.149 -0.072 RESID 119 (G): CA 45.904 45.904 44.738 1.166 RESID 119 (G): H 7.781 7.781 7.843 -0.062 RESID 120 (Y): HA 4.833 4.833 4.318 0.515 RESID 120 (Y): CA 57.608 57.608 58.949 -1.341 RESID 120 (Y): CB 40.496 40.496 38.829 1.667 RESID 120 (Y): H 8.299 8.299 7.265 1.034 RESID 121 (E): HA 4.155 4.155 4.371 -0.216 RESID 121 (E): CA 57.018 57.018 56.529 0.489 RESID 121 (E): CB 30.259 30.259 29.970 0.290 RESID 121 (E): H 8.003 8.003 8.826 -0.823 RESID 122 (E): HA 4.397 4.397 4.096 0.301 RESID 122 (E): CA 55.238 55.238 56.453 -1.215 RESID 122 (E): CB 31.703 31.703 29.418 2.285 RESID 122 (E): H 8.268 8.268 8.181 0.087 RESID 123 (P): HA 4.756 4.756 4.443 0.313 RESID 123 (P): CA 61.664 61.664 62.318 -0.654 RESID 123 (P): CB 30.926 30.926 32.476 -1.550 RESID 124 (L): HA 4.005 4.005 4.041 -0.036 RESID 124 (L): CA 57.828 57.828 56.321 1.507 RESID 124 (L): CB 44.024 44.024 41.691 2.333 RESID 124 (L): H 8.829 8.829 8.226 0.603 RESID 125 (G): CA 47.138 47.138 45.822 1.316 RESID 125 (G): H 7.413 7.413 8.186 -0.773 RESID 126 (D): HA 4.473 4.473 4.783 -0.310 RESID 126 (D): CA 54.331 54.331 53.966 0.365 RESID 126 (D): CB 40.297 40.297 42.002 -1.705 RESID 126 (D): H 9.772 9.772 8.263 1.509 RESID 127 (L): HA 4.411 4.411 4.728 -0.317 RESID 127 (L): CA 54.710 54.710 53.346 1.364 RESID 127 (L): CB 41.142 41.142 44.775 -3.633 RESID 127 (L): H 8.521 8.521 7.701 0.820 RESID 128 (Q): HA 4.537 4.537 4.508 0.029 RESID 128 (Q): CA 54.371 54.371 55.396 -1.025 RESID 128 (Q): CB 29.681 29.681 30.081 -0.400 RESID 128 (Q): H 7.960 7.960 8.312 -0.352 RESID 129 (T): HA 4.434 4.434 4.041 0.393 RESID 129 (T): CA 68.716 68.716 65.548 3.168 RESID 129 (T): CB 67.501 67.501 68.920 -1.419 RESID 129 (T): H 8.444 8.444 8.179 0.265 RESID 130 (V): HA 5.152 5.152 4.465 0.687 RESID 130 (V): CA 62.024 62.024 60.755 1.269 RESID 130 (V): CB 34.541 34.541 35.233 -0.692 RESID 130 (V): H 7.549 7.549 7.424 0.125 RESID 131 (T): HA 4.720 4.720 4.525 0.195 RESID 131 (T): CA 62.271 62.271 61.428 0.843 RESID 131 (T): CB 71.331 71.331 71.043 0.288 RESID 131 (T): H 8.691 8.691 8.502 0.189 RESID 132 (N): HA 5.409 5.409 4.732 0.677 RESID 132 (N): CA 53.605 53.605 53.858 -0.253 RESID 132 (N): CB 40.850 40.850 38.386 2.464 RESID 132 (N): H 9.008 9.008 8.523 0.485 RESID 133 (L): HA 4.521 4.521 4.344 0.177 RESID 133 (L): CA 53.672 53.672 54.705 -1.033 RESID 133 (L): CB 45.607 45.607 42.834 2.773 RESID 133 (L): H 9.245 9.245 7.879 1.366 RESID 134 (K): HA 4.817 4.817 4.519 0.298 RESID 134 (K): CA 55.520 55.520 55.488 0.032 RESID 134 (K): CB 34.943 34.943 34.490 0.453 RESID 134 (K): H 8.057 8.057 7.729 0.328 RESID 135 (F): HA 4.830 4.830 4.634 0.196 RESID 135 (F): CA 55.512 55.512 55.825 -0.313 RESID 135 (F): CB 41.064 41.064 40.186 0.878 RESID 135 (F): H 8.730 8.730 7.440 1.290 RESID 136 (G): CA 47.668 47.668 45.857 1.811 RESID 136 (G): H 8.873 8.873 8.784 0.089 RESID 137 (N): HA 4.731 4.731 4.266 0.465 RESID 137 (N): CA 53.394 53.394 54.308 -0.914 RESID 137 (N): CB 38.485 38.485 38.335 0.150 RESID 138 (M): HA 5.130 5.130 4.893 0.237 RESID 138 (M): CA 55.040 55.040 54.131 0.909 RESID 138 (M): CB 34.025 34.025 37.071 -3.046 RESID 138 (M): H 8.306 8.306 7.656 0.650 RESID 139 (K): HA 4.787 4.787 4.583 0.204 RESID 139 (K): CA 55.971 55.971 55.102 0.869 RESID 139 (K): CB 34.958 34.958 34.245 0.713 RESID 139 (K): H 7.939 7.939 8.269 -0.330 RESID 140 (V): HA 4.675 4.675 4.875 -0.200 RESID 140 (V): CA 61.263 61.263 60.059 1.204 RESID 140 (V): CB 36.626 36.626 36.141 0.485 RESID 140 (V): H 8.674 8.674 8.657 0.017 RESID 141 (E): HA 5.821 5.821 5.045 0.776 RESID 141 (E): CA 54.295 54.295 55.652 -1.357 RESID 141 (E): CB 34.236 34.236 33.331 0.905 RESID 141 (E): H 9.576 9.576 9.127 0.449 RESID 142 (T): HA 5.450 5.450 4.749 0.701 RESID 142 (T): CA 60.561 60.561 62.492 -1.931 RESID 142 (T): CB 68.968 68.968 70.059 -1.091 RESID 142 (T): H 9.592 9.592 8.258 1.334 RESID 143 (F): HA 6.000 6.000 4.764 1.236 RESID 143 (F): CA 54.743 54.743 58.255 -3.512 RESID 143 (F): CB 42.998 42.998 42.591 0.407 RESID 144 (Y): HA 5.283 5.283 4.888 0.395 RESID 144 (Y): CA 53.337 53.337 53.504 -0.167 RESID 144 (Y): CB 38.585 38.585 39.544 -0.959 RESID 144 (Y): H 8.788 8.788 7.655 1.133 RESID 145 (P): HA 3.729 3.729 4.247 -0.518 RESID 145 (P): CA 62.473 62.473 63.291 -0.818 RESID 145 (P): CB 32.527 32.527 32.650 -0.123 RESID 146 (G): CA 43.399 43.399 44.324 -0.925 RESID 147 (K): HA 4.061 4.061 4.362 -0.301 RESID 147 (K): CA 56.102 56.102 55.520 0.582 RESID 147 (K): CB 34.099 34.099 32.666 1.433 RESID 147 (K): H 7.881 7.881 7.970 -0.089 RESID 148 (G): CA 47.594 47.594 45.393 2.201 RESID 148 (G): H 7.956 7.956 7.765 0.191 RESID 149 (H): HA 3.122 3.122 3.882 -0.760 RESID 149 (H): CA 58.862 58.862 57.858 1.004 RESID 149 (H): CB 27.259 27.259 29.951 -2.692 RESID 149 (H): H 6.821 6.821 7.865 -1.044 RESID 150 (T): HA 4.674 4.674 4.641 0.033 RESID 150 (T): CA 59.460 59.460 59.583 -0.123 RESID 150 (T): CB 73.184 73.184 71.674 1.510 RESID 150 (T): H 7.367 7.367 7.001 0.366 RESID 151 (E): HA 3.532 3.532 3.922 -0.390 RESID 151 (E): CA 58.200 58.200 59.192 -0.992 RESID 151 (E): CB 30.725 30.725 29.997 0.728 RESID 151 (E): H 9.712 9.712 9.043 0.669 RESID 152 (D): HA 4.497 4.497 4.712 -0.215 RESID 152 (D): CA 53.742 53.742 51.641 2.101 RESID 152 (D): CB 41.849 41.849 39.407 2.442 RESID 152 (D): H 9.462 9.462 7.921 1.541 RESID 153 (N): HA 4.769 4.769 4.809 -0.040 RESID 153 (N): CA 54.234 54.234 53.022 1.212 RESID 153 (N): CB 39.357 39.357 40.328 -0.971 RESID 153 (N): H 6.492 6.492 7.566 -1.074 RESID 154 (I): HA 5.415 5.415 4.566 0.849 RESID 154 (I): CA 59.877 59.877 59.342 0.535 RESID 154 (I): CB 42.210 42.210 42.076 0.134 RESID 154 (I): H 8.511 8.511 8.048 0.463 RESID 155 (V): HA 5.157 5.157 4.838 0.319 RESID 155 (V): CA 58.866 58.866 58.988 -0.122 RESID 155 (V): CB 33.792 33.792 34.612 -0.820 RESID 155 (V): H 9.101 9.101 8.763 0.338 RESID 156 (V): HA 5.124 5.124 4.392 0.732 RESID 156 (V): CA 60.974 60.974 61.625 -0.651 RESID 156 (V): CB 34.934 34.934 34.089 0.845 RESID 156 (V): H 8.085 8.085 7.696 0.389 RESID 157 (W): HA 5.583 5.583 4.997 0.586 RESID 157 (W): CA 54.349 54.349 55.458 -1.109 RESID 157 (W): CB 34.325 34.325 34.068 0.257 RESID 157 (W): H 10.217 10.217 9.188 1.029 RESID 158 (L): HA 5.203 5.203 4.784 0.419 RESID 158 (L): CA 50.440 50.440 51.218 -0.778 RESID 158 (L): CB 41.222 41.222 42.707 -1.485 RESID 158 (L): H 8.041 8.041 6.879 1.162 RESID 159 (P): HA 3.721 3.721 4.274 -0.553 RESID 159 (P): CA 64.052 64.052 63.619 0.433 RESID 159 (P): CB 32.708 32.708 30.370 2.338 RESID 160 (Q): HA 3.956 3.956 4.059 -0.103 RESID 160 (Q): CA 57.278 57.278 56.244 1.034 RESID 160 (Q): CB 28.404 28.404 30.573 -2.170 RESID 160 (Q): H 8.853 8.853 8.145 0.708 RESID 161 (Y): HA 4.709 4.709 4.534 0.175 RESID 161 (Y): CA 56.464 56.464 57.648 -1.184 RESID 161 (Y): CB 42.225 42.225 39.368 2.857 RESID 162 (N): HA 3.363 3.363 3.786 -0.423 RESID 162 (N): CA 54.803 54.803 54.204 0.599 RESID 162 (N): CB 35.926 35.926 36.569 -0.643 RESID 162 (N): H 7.555 7.555 7.761 -0.206 RESID 163 (I): HA 4.561 4.561 4.385 0.176 RESID 163 (I): CA 60.430 60.430 60.617 -0.187 RESID 163 (I): CB 41.735 41.735 38.775 2.960 RESID 163 (I): H 6.216 6.216 7.330 -1.114 RESID 164 (L): HA 5.357 5.357 5.132 0.225 RESID 164 (L): CA 52.736 52.736 54.075 -1.339 RESID 164 (L): CB 46.315 46.315 45.250 1.065 RESID 164 (L): H 8.933 8.933 8.057 0.876 RESID 165 (V): HA 4.299 4.299 4.568 -0.269 RESID 165 (V): CA 62.192 62.192 60.560 1.632 RESID 165 (V): CB 30.301 30.301 30.956 -0.655 RESID 165 (V): H 10.434 10.434 8.651 1.783 RESID 166 (G): CA 45.835 45.835 46.754 -0.919 RESID 166 (G): H 8.808 8.808 8.716 0.092 RESID 167 (G): CA 45.287 45.287 44.839 0.448 RESID 167 (G): H 7.777 7.777 7.575 0.202 RESID 168 (C): HA 4.461 4.461 4.322 0.139 RESID 168 (C): CA 63.031 63.031 60.808 2.223 RESID 168 (C): CB 29.612 29.612 26.203 3.409 RESID 168 (C): H 8.204 8.204 8.495 -0.291 RESID 169 (L): HA 3.972 3.972 4.424 -0.452 RESID 169 (L): CA 56.335 56.335 57.846 -1.511 RESID 169 (L): CB 44.130 44.130 42.337 1.793 RESID 169 (L): H 6.680 6.680 7.880 -1.200 RESID 170 (V): HA 4.419 4.419 4.064 0.355 RESID 170 (V): CA 61.204 61.204 62.785 -1.581 RESID 170 (V): CB 34.117 34.117 32.447 1.670 RESID 170 (V): H 7.781 7.781 7.455 0.326 RESID 171 (K): HA 4.781 4.781 4.634 0.147 RESID 171 (K): CA 52.404 52.404 54.267 -1.863 RESID 171 (K): CB 32.301 32.301 35.034 -2.733 RESID 171 (K): H 8.488 8.488 8.445 0.043 RESID 172 (S): HA 4.594 4.594 4.364 0.230 RESID 172 (S): CA 57.699 57.699 59.289 -1.590 RESID 172 (S): CB 64.263 64.263 64.066 0.197 RESID 172 (S): H 8.473 8.473 8.478 -0.005 RESID 173 (T): HA 3.100 3.100 3.570 -0.470 RESID 173 (T): CA 64.804 64.804 64.613 0.191 RESID 173 (T): CB 68.111 68.111 68.466 -0.355 RESID 173 (T): H 8.275 8.275 8.659 -0.384 RESID 174 (S): HA 4.345 4.345 4.235 0.110 RESID 174 (S): CA 58.978 58.978 59.103 -0.125 RESID 174 (S): CB 63.409 63.409 63.307 0.102 RESID 174 (S): H 7.970 7.970 7.905 0.065 RESID 175 (A): HA 4.539 4.539 4.124 0.415 RESID 175 (A): CA 52.727 52.727 53.043 -0.316 RESID 175 (A): CB 19.661 19.661 19.499 0.162 RESID 175 (A): H 7.814 7.814 7.366 0.448 RESID 176 (K): HA 4.610 4.610 4.608 0.002 RESID 176 (K): CA 55.117 55.117 56.368 -1.251 RESID 176 (K): CB 33.117 33.117 33.225 -0.108 RESID 176 (K): H 8.914 8.914 8.688 0.226 RESID 177 (D): HA 4.690 4.690 4.722 -0.032 RESID 177 (D): CA 52.828 52.828 53.484 -0.656 RESID 177 (D): CB 42.912 42.912 41.670 1.242 RESID 177 (D): H 7.867 7.867 7.745 0.122 RESID 178 (L): HA 4.029 4.029 4.224 -0.195 RESID 178 (L): CA 55.498 55.498 55.961 -0.462 RESID 178 (L): CB 42.242 42.242 42.010 0.232 RESID 178 (L): H 8.333 8.333 8.481 -0.148 RESID 179 (G): CA 45.294 45.294 44.206 1.088 RESID 179 (G): H 8.715 8.715 7.764 0.951 RESID 180 (N): HA 4.676 4.676 4.626 0.050 RESID 180 (N): CA 53.729 53.729 53.981 -0.252 RESID 180 (N): CB 38.246 38.246 38.755 -0.509 RESID 180 (N): H 8.855 8.855 8.381 0.474 RESID 181 (V): HA 4.751 4.751 4.590 0.161 RESID 181 (V): CA 60.486 60.486 61.859 -1.373 RESID 181 (V): CB 31.566 31.566 32.117 -0.551 RESID 181 (V): H 8.524 8.524 8.158 0.366 RESID 182 (A): HA 4.154 4.154 4.120 0.034 RESID 182 (A): CA 55.955 55.955 54.363 1.592 RESID 182 (A): CB 18.480 18.480 18.737 -0.257 RESID 182 (A): H 8.189 8.189 8.085 0.104 RESID 183 (D): HA 4.920 4.920 4.779 0.141 RESID 183 (D): CA 52.898 52.898 53.508 -0.610 RESID 183 (D): CB 41.451 41.451 40.390 1.061 RESID 183 (D): H 8.082 8.082 8.502 -0.420 RESID 184 (A): HA 4.419 4.419 4.960 -0.541 RESID 184 (A): CA 51.222 51.222 51.082 0.140 RESID 184 (A): CB 22.332 22.332 22.225 0.107 RESID 184 (A): H 7.058 7.058 7.286 -0.228 RESID 185 (Y): HA 4.646 4.646 4.791 -0.145 RESID 185 (Y): CA 56.712 56.712 57.131 -0.419 RESID 185 (Y): CB 38.371 38.371 37.956 0.415 RESID 185 (Y): H 8.844 8.844 8.861 -0.017 RESID 186 (V): HA 4.120 4.120 4.019 0.101 RESID 186 (V): CA 67.234 67.234 65.796 1.438 RESID 186 (V): CB 31.720 31.720 31.658 0.062 RESID 186 (V): H 8.626 8.626 8.525 0.101 RESID 187 (N): HA 4.801 4.801 4.652 0.149 RESID 187 (N): CA 55.707 55.707 55.826 -0.119 RESID 187 (N): CB 38.024 38.024 38.511 -0.487 RESID 187 (N): H 8.887 8.887 8.594 0.293 RESID 188 (E): HA 4.505 4.505 4.452 0.053 RESID 188 (E): CA 58.127 58.127 57.517 0.610 RESID 188 (E): CB 31.015 31.015 30.301 0.714 RESID 188 (E): H 7.957 7.957 7.581 0.376 RESID 189 (W): HA 4.712 4.712 4.383 0.329 RESID 189 (W): CA 59.561 59.561 61.884 -2.323 RESID 189 (W): CB 30.777 30.777 29.270 1.507 RESID 189 (W): H 8.065 8.065 8.867 -0.802 RESID 190 (S): HA 4.021 4.021 4.110 -0.089 RESID 190 (S): CA 62.020 62.020 61.868 0.152 RESID 190 (S): CB 62.016 62.016 62.562 -0.546 RESID 190 (S): H 8.468 8.468 8.269 0.199 RESID 191 (T): HA 4.035 4.035 4.068 -0.033 RESID 191 (T): CA 66.332 66.332 66.205 0.127 RESID 191 (T): CB 68.522 68.522 68.626 -0.104 RESID 191 (T): H 7.580 7.580 7.984 -0.404 RESID 192 (S): HA 4.247 4.247 4.118 0.129 RESID 192 (S): CA 62.217 62.217 62.333 -0.116 RESID 192 (S): CB 62.028 62.028 62.810 -0.782 RESID 192 (S): H 8.616 8.616 8.280 0.336 RESID 193 (I): HA 3.753 3.753 3.814 -0.061 RESID 193 (I): CA 64.397 64.397 64.214 0.183 RESID 193 (I): CB 35.777 35.777 36.741 -0.964 RESID 193 (I): H 8.172 8.172 8.484 -0.312 RESID 194 (E): HA 4.063 4.063 4.017 0.046 RESID 194 (E): CA 60.461 60.461 59.587 0.875 RESID 194 (E): CB 29.036 29.036 29.170 -0.134 RESID 194 (E): H 8.673 8.673 7.837 0.836 RESID 195 (N): HA 4.562 4.562 4.678 -0.116 RESID 195 (N): CA 55.659 55.659 55.714 -0.055 RESID 195 (N): CB 37.410 37.410 39.298 -1.888 RESID 195 (N): H 8.692 8.692 8.157 0.535 RESID 196 (V): HA 3.603 3.603 3.648 -0.045 RESID 196 (V): CA 67.544 67.544 66.364 1.180 RESID 196 (V): CB 31.517 31.517 32.056 -0.539 RESID 196 (V): H 7.775 7.775 7.691 0.084 RESID 197 (L): HA 4.012 4.012 4.522 -0.510 RESID 197 (L): CA 57.450 57.450 57.242 0.208 RESID 197 (L): CB 42.363 42.363 41.684 0.679 RESID 197 (L): H 8.167 8.167 8.174 -0.007 RESID 198 (K): HA 3.963 3.963 4.047 -0.084 RESID 198 (K): CA 58.050 58.050 57.782 0.268 RESID 198 (K): CB 33.234 33.234 32.102 1.132 RESID 198 (K): H 8.043 8.043 7.442 0.601 RESID 199 (R): HA 3.622 3.622 3.618 0.004 RESID 199 (R): CA 58.625 58.625 57.039 1.586 RESID 199 (R): CB 30.507 30.507 29.412 1.095 RESID 199 (R): H 7.119 7.119 7.357 -0.238 RESID 200 (Y): HA 4.439 4.439 4.353 0.086 RESID 200 (Y): CA 54.859 54.859 56.796 -1.937 RESID 200 (Y): CB 36.695 36.695 38.854 -2.159 RESID 200 (Y): H 7.276 7.276 7.050 0.226 RESID 201 (R): HA 4.269 4.269 4.577 -0.308 RESID 201 (R): CA 57.139 57.139 55.724 1.415 RESID 201 (R): CB 30.719 30.719 30.440 0.279 RESID 201 (R): H 7.878 7.878 8.582 -0.704 RESID 202 (N): HA 4.990 4.990 4.867 0.123 RESID 202 (N): CA 52.524 52.524 53.075 -0.551 RESID 202 (N): CB 38.719 38.719 39.662 -0.943 RESID 202 (N): H 8.543 8.543 8.266 0.277 RESID 203 (I): HA 4.105 4.105 4.273 -0.168 RESID 203 (I): CA 62.847 62.847 63.605 -0.758 RESID 203 (I): CB 41.096 41.096 38.173 2.923 RESID 203 (I): H 8.291 8.291 8.159 0.132 RESID 204 (N): HA 5.132 5.132 4.766 0.366 RESID 204 (N): CA 54.513 54.513 54.066 0.447 RESID 204 (N): CB 39.761 39.761 41.127 -1.366 RESID 204 (N): H 9.450 9.450 8.936 0.514 RESID 205 (A): HA 5.051 5.051 4.740 0.311 RESID 205 (A): CA 51.456 51.456 51.793 -0.337 RESID 205 (A): CB 21.904 21.904 21.610 0.294 RESID 205 (A): H 7.439 7.439 7.552 -0.113 RESID 206 (V): HA 5.302 5.302 4.697 0.606 RESID 206 (V): CA 60.200 60.200 60.208 -0.008 RESID 206 (V): CB 34.559 34.559 33.532 1.027 RESID 206 (V): H 8.728 8.728 8.378 0.350 RESID 207 (V): HA 4.630 4.630 4.408 0.222 RESID 207 (V): CA 58.369 58.369 59.375 -1.006 RESID 207 (V): CB 33.700 33.700 31.906 1.794 RESID 207 (V): H 9.038 9.038 8.299 0.739 RESID 208 (P): HA 4.827 4.827 4.542 0.285 RESID 208 (P): CA 62.077 62.077 62.637 -0.560 RESID 208 (P): CB 32.734 32.734 32.671 0.063 RESID 209 (G): CA 47.753 47.753 45.135 2.618 RESID 209 (G): H 7.352 7.352 8.187 -0.835 RESID 210 (H): HA 4.493 4.493 5.066 -0.573 RESID 210 (H): CA 55.379 55.379 55.037 0.342 RESID 210 (H): CB 31.233 31.233 30.819 0.414 RESID 210 (H): H 7.733 7.733 7.883 -0.150 RESID 211 (G): CA 43.749 43.749 46.115 -2.366 RESID 211 (G): H 9.424 9.424 8.598 0.826 RESID 212 (E): HA 4.250 4.250 4.404 -0.154 RESID 212 (E): CA 57.154 57.154 54.998 2.156 RESID 212 (E): CB 30.286 30.286 31.567 -1.281 RESID 212 (E): H 8.347 8.347 7.890 0.457 RESID 213 (V): HA 3.943 3.943 4.184 -0.241 RESID 213 (V): CA 64.058 64.058 62.821 1.237 RESID 213 (V): CB 32.179 32.179 31.916 0.263 RESID 213 (V): H 8.389 8.389 8.374 0.015 RESID 214 (G): CA 45.688 45.688 45.293 0.395 RESID 214 (G): H 8.226 8.226 8.936 -0.710 RESID 215 (D): HA 4.913 4.913 4.757 0.156 RESID 215 (D): CA 52.726 52.726 52.981 -0.255 RESID 215 (D): CB 41.601 41.601 42.104 -0.503 RESID 215 (D): H 8.448 8.448 7.666 0.782 RESID 216 (K): HA 3.996 3.996 4.109 -0.113 RESID 216 (K): CA 59.964 59.964 58.879 1.085 RESID 216 (K): CB 32.526 32.526 32.412 0.114 RESID 216 (K): H 8.721 8.721 8.794 -0.073 RESID 217 (G): CA 47.213 47.213 46.817 0.396 RESID 217 (G): H 9.322 9.322 8.668 0.654 RESID 218 (L): HA 4.324 4.324 3.978 0.346 RESID 218 (L): CA 59.510 59.510 57.543 1.967 RESID 218 (L): CB 41.443 41.443 41.516 -0.073 RESID 218 (L): H 8.558 8.558 7.975 0.583 RESID 219 (L): HA 4.090 4.090 4.094 -0.004 RESID 219 (L): CA 59.777 59.777 58.286 1.491 RESID 219 (L): CB 40.352 40.352 41.603 -1.251 RESID 219 (L): H 8.046 8.046 7.583 0.463 RESID 220 (L): HA 4.113 4.113 3.874 0.239 RESID 220 (L): CA 57.987 57.987 58.021 -0.034 RESID 220 (L): CB 40.157 40.157 41.388 -1.231 RESID 220 (L): H 7.055 7.055 7.252 -0.197 RESID 221 (H): HA 4.519 4.519 4.201 0.318 RESID 221 (H): CA 58.962 58.962 60.496 -1.534 RESID 221 (H): CB 30.178 30.178 30.174 0.004 RESID 221 (H): H 8.837 8.837 8.696 0.141 RESID 222 (T): HA 4.479 4.479 3.716 0.763 RESID 222 (T): CA 68.781 68.781 66.742 2.039 RESID 222 (T): CB 68.705 68.705 68.286 0.419 RESID 222 (T): H 7.730 7.730 8.160 -0.430 RESID 223 (L): HA 3.943 3.943 3.744 0.199 RESID 223 (L): CA 58.362 58.362 57.954 0.408 RESID 223 (L): CB 41.393 41.393 41.048 0.345 RESID 223 (L): H 7.548 7.548 7.505 0.043 RESID 224 (D): HA 4.376 4.376 4.342 0.034 RESID 224 (D): CA 57.584 57.584 56.789 0.795 RESID 224 (D): CB 40.297 40.297 40.733 -0.436 RESID 224 (D): H 7.728 7.728 7.450 0.278 RESID 225 (L): HA 3.987 3.987 3.859 0.128 RESID 225 (L): CA 56.306 56.306 57.114 -0.808 RESID 225 (L): CB 42.213 42.213 41.689 0.524 RESID 225 (L): H 7.474 7.474 7.294 0.180 RESID 226 (L): HA 4.044 4.044 4.171 -0.127 RESID 226 (L): CA 55.298 55.298 55.954 -0.656 RESID 226 (L): CB 43.788 43.788 42.236 1.552 RESID 226 (L): H 7.090 7.090 7.215 -0.125 N HA C CA CB H RESID 4 (V): ----- -0.407 ----- 1.315 ----- 0.075 RESID 5 (E): ----- -0.166 ----- -0.088 0.488 ----- RESID 6 (K): ----- -0.231 ----- 0.345 -0.873 0.665 RESID 7 (T): ----- -0.395 ----- 2.124 -1.662 0.216 RESID 8 (V): ----- 1.224 ----- -1.624 2.956 -0.337 RESID 9 (I): ----- 0.144 ----- 0.418 1.738 0.926 RESID 10 (K): ----- 0.621 ----- -0.272 0.783 0.374 RESID 11 (N): ----- 0.016 ----- -1.366 -2.679 0.125 RESID 12 (E): ----- 0.048 ----- 1.129 -0.034 0.075 RESID 13 (T): ----- 0.047 ----- -1.021 0.258 -0.460 RESID 14 (G): ----- ----- ----- 0.728 ----- -0.625 RESID 15 (T): ----- 0.086 ----- -1.782 0.946 0.113 RESID 16 (I): ----- -0.108 ----- 1.792 -0.180 0.101 RESID 17 (S): ----- 0.184 ----- -1.200 0.677 0.593 RESID 18 (I): ----- 0.762 ----- 0.005 -1.724 0.583 RESID 19 (S): ----- 1.290 ----- -1.105 0.504 0.749 RESID 20 (Q): ----- 0.771 ----- 2.572 0.956 0.366 RESID 21 (L): ----- 0.319 ----- 0.853 -0.199 0.083 RESID 22 (N): ----- -0.366 ----- 0.420 -0.326 0.360 RESID 23 (K): ----- -0.049 ----- 0.758 -0.181 ----- RESID 24 (N): ----- 0.251 ----- 1.975 2.354 0.097 RESID 25 (V): ----- 0.374 ----- 0.423 -0.781 0.404 RESID 26 (W): ----- -0.106 ----- -0.162 -3.058 0.370 RESID 27 (V): ----- 0.218 ----- 0.445 1.158 1.354 RESID 28 (H): ----- 0.298 ----- 0.087 1.354 -0.075 RESID 29 (T): ----- 1.059 ----- -0.085 1.610 0.610 RESID 30 (E): ----- 0.341 ----- 1.304 ----- 0.495 RESID 31 (L): ----- -0.319 ----- -0.273 -2.811 0.726 RESID 32 (G): ----- ----- ----- -1.757 ----- 0.133 RESID 33 (S): ----- 0.312 ----- -1.759 0.203 -0.831 RESID 34 (F): ----- 0.055 ----- -0.193 1.800 0.597 RESID 35 (N): ----- -0.351 ----- 1.120 -1.594 ----- RESID 36 (G): ----- ----- ----- 0.797 ----- 0.799 RESID 37 (E): ----- 0.195 ----- -0.726 0.349 0.032 RESID 38 (A): ----- 0.581 ----- -1.689 -0.085 -0.071 RESID 39 (V): ----- 0.309 ----- 0.405 -0.193 0.592 RESID 40 (P): ----- 0.419 ----- -0.205 -0.206 ----- RESID 41 (S): ----- -0.063 ----- 1.620 0.207 0.148 RESID 42 (N): ----- 1.602 ----- -2.261 3.580 0.092 RESID 43 (G): ----- ----- ----- -0.094 ----- 1.002 RESID 44 (L): ----- 0.529 ----- -1.893 2.781 0.950 RESID 45 (V): ----- -0.576 ----- 1.556 -0.783 0.921 RESID 46 (L): ----- 0.323 ----- -0.275 -1.170 0.741 RESID 47 (N): ----- 0.165 ----- 0.850 -0.015 0.738 RESID 48 (T): ----- 0.723 ----- -1.235 1.516 -0.107 RESID 49 (S): ----- -0.280 ----- 1.477 -0.414 ----- RESID 50 (K): ----- 0.286 ----- 0.454 1.226 0.853 RESID 51 (G): ----- ----- ----- 0.400 ----- -0.220 RESID 52 (L): ----- 0.664 ----- -1.869 1.654 1.170 RESID 53 (V): ----- 0.326 ----- -1.261 -1.058 0.965 RESID 54 (L): ----- 0.528 ----- -1.082 -0.532 -0.288 RESID 55 (V): ----- 0.507 ----- -0.177 -0.583 0.714 RESID 56 (D): ----- -0.100 ----- 5.194 -0.531 1.655 RESID 57 (S): ----- -0.233 ----- -4.339 1.959 0.281 RESID 58 (S): ----- -0.347 ----- -0.345 -0.579 -0.704 RESID 59 (W): ----- -0.516 ----- -1.449 0.883 -1.188 RESID 60 (D): ----- -0.495 ----- -1.178 -0.707 -0.489 RESID 61 (D): ----- 0.214 ----- 1.681 1.548 0.235 RESID 62 (K): ----- -0.070 ----- 1.584 -0.352 -0.102 RESID 63 (L): ----- -0.128 ----- 0.598 1.153 1.923 RESID 64 (T): ----- 0.236 ----- 1.793 0.127 -0.577 RESID 65 (K): ----- -0.289 ----- 1.177 0.122 1.012 RESID 66 (E): ----- -0.167 ----- 2.076 -0.428 -0.195 RESID 67 (L): ----- -0.177 ----- 1.611 -1.088 0.982 RESID 68 (I): ----- -0.197 ----- 0.385 0.299 -0.023 RESID 69 (E): ----- -0.092 ----- ----- ----- 0.227 RESID 70 (M): ----- -0.106 ----- 0.388 0.560 0.854 RESID 71 (V): ----- 0.226 ----- -0.284 -0.390 1.130 RESID 72 (E): ----- -0.057 ----- 3.791 0.660 1.076 RESID 73 (K): ----- -0.284 ----- 1.707 -2.135 -0.148 RESID 74 (K): ----- -0.327 ----- 0.838 -0.914 ----- RESID 75 (F): ----- 0.034 ----- 1.770 0.565 0.836 RESID 76 (Q): ----- -0.001 ----- -0.238 -0.147 -0.326 RESID 77 (K): ----- 0.057 ----- 0.454 0.443 -0.638 RESID 78 (R): ----- -0.078 ----- -0.674 0.211 -0.169 RESID 79 (V): ----- 0.577 ----- -1.253 -0.840 1.296 RESID 80 (T): ----- 0.049 ----- 1.821 -1.135 0.761 RESID 81 (D): ----- 0.670 ----- -1.054 2.856 -0.358 RESID 82 (V): ----- 0.728 ----- -1.721 2.116 0.306 RESID 83 (I): ----- 0.335 ----- -0.863 2.853 -0.077 RESID 84 (I): ----- 0.575 ----- -0.451 -0.708 -0.094 RESID 85 (T): ----- 0.085 ----- 0.373 0.137 2.333 RESID 86 (H): ----- -0.379 ----- 5.306 -3.861 -0.355 RESID 87 (A): ----- 0.186 ----- 0.006 -1.139 0.483 RESID 88 (H): ----- 0.719 ----- -2.006 1.735 -1.260 RESID 89 (A): ----- -0.544 ----- 0.683 0.612 0.190 RESID 90 (D): ----- -1.730 ----- 2.910 -3.766 -0.246 RESID 91 (R): ----- -0.466 ----- -1.948 ----- -1.099 RESID 92 (I): ----- -0.763 ----- 1.040 5.446 -0.464 RESID 93 (G): ----- ----- ----- -0.406 ----- 0.571 RESID 94 (G): ----- ----- ----- 0.864 ----- -0.624 RESID 95 (I): ----- 0.234 ----- -0.444 -0.132 -0.058 RESID 96 (K): ----- -0.144 ----- 2.772 -0.134 0.700 RESID 97 (T): ----- -0.335 ----- 1.974 -1.150 0.292 RESID 98 (L): ----- -0.206 ----- 0.306 -2.120 -0.691 RESID 99 (K): ----- -0.268 ----- 3.513 0.289 0.951 RESID 100 (E): ----- -0.325 ----- 1.875 -1.796 0.714 RESID 101 (R): ----- -0.111 ----- -0.353 0.659 -0.282 RESID 102 (G): ----- ----- ----- 1.402 ----- -0.301 RESID 103 (I): ----- -0.527 ----- 0.814 -0.493 0.360 RESID 104 (K): ----- -0.562 ----- 2.874 -0.752 -0.407 RESID 105 (A): ----- 0.202 ----- -0.886 -0.896 -0.074 RESID 106 (H): ----- 0.710 ----- -1.302 -0.713 1.356 RESID 107 (S): ----- 0.182 ----- 0.822 1.427 0.119 RESID 108 (T): ----- 0.523 ----- 0.230 0.863 1.546 RESID 109 (A): ----- 0.132 ----- 1.286 -0.776 -0.025 RESID 110 (L): ----- 0.103 ----- 0.348 -0.986 0.349 RESID 111 (T): ----- -0.088 ----- -0.221 -0.980 0.630 RESID 112 (A): ----- -0.467 ----- 1.712 -0.944 -0.175 RESID 113 (E): ----- -0.047 ----- 0.361 -0.030 0.165 RESID 114 (L): ----- -0.270 ----- 1.343 -1.194 1.051 RESID 115 (A): ----- -0.051 ----- 0.773 0.159 1.219 RESID 116 (K): ----- 0.295 ----- 0.535 0.357 -0.082 RESID 117 (K): ----- ----- ----- ----- 0.431 0.125 RESID 118 (N): ----- 0.182 ----- -0.801 -0.927 -0.072 RESID 119 (G): ----- ----- ----- 1.166 ----- -0.062 RESID 120 (Y): ----- 0.515 ----- -1.341 1.667 1.034 RESID 121 (E): ----- -0.216 ----- 0.489 0.290 -0.823 RESID 122 (E): ----- 0.301 ----- -1.215 2.285 0.087 RESID 123 (P): ----- 0.313 ----- -0.654 -1.550 ----- RESID 124 (L): ----- -0.036 ----- 1.507 2.333 0.603 RESID 125 (G): ----- ----- ----- 1.316 ----- -0.773 RESID 126 (D): ----- -0.310 ----- 0.365 -1.705 1.509 RESID 127 (L): ----- -0.317 ----- 1.364 -3.633 0.820 RESID 128 (Q): ----- 0.029 ----- -1.025 -0.400 -0.352 RESID 129 (T): ----- 0.393 ----- 3.168 -1.419 0.265 RESID 130 (V): ----- 0.687 ----- 1.269 -0.692 0.125 RESID 131 (T): ----- 0.195 ----- 0.843 0.288 0.189 RESID 132 (N): ----- 0.677 ----- -0.253 2.464 0.485 RESID 133 (L): ----- 0.177 ----- -1.033 2.773 1.366 RESID 134 (K): ----- 0.298 ----- 0.032 0.453 0.328 RESID 135 (F): ----- 0.196 ----- -0.313 0.878 1.290 RESID 136 (G): ----- ----- ----- 1.811 ----- 0.089 RESID 137 (N): ----- 0.465 ----- -0.914 0.150 ----- RESID 138 (M): ----- 0.237 ----- 0.909 -3.046 0.650 RESID 139 (K): ----- 0.204 ----- 0.869 0.713 -0.330 RESID 140 (V): ----- -0.200 ----- 1.204 0.485 0.017 RESID 141 (E): ----- 0.776 ----- -1.357 0.905 0.449 RESID 142 (T): ----- 0.701 ----- -1.931 -1.091 1.334 RESID 143 (F): ----- 1.236 ----- -3.512 0.407 ----- RESID 144 (Y): ----- 0.395 ----- -0.167 -0.959 1.133 RESID 145 (P): ----- -0.518 ----- -0.818 -0.123 ----- RESID 146 (G): ----- ----- ----- -0.925 ----- ----- RESID 147 (K): ----- -0.301 ----- 0.582 1.433 -0.089 RESID 148 (G): ----- ----- ----- 2.201 ----- 0.191 RESID 149 (H): ----- -0.760 ----- 1.004 -2.692 -1.044 RESID 150 (T): ----- 0.033 ----- -0.123 1.510 0.366 RESID 151 (E): ----- -0.390 ----- -0.992 0.728 0.669 RESID 152 (D): ----- -0.215 ----- 2.101 2.442 1.541 RESID 153 (N): ----- -0.040 ----- 1.212 -0.971 -1.074 RESID 154 (I): ----- 0.849 ----- 0.535 0.134 0.463 RESID 155 (V): ----- 0.319 ----- -0.122 -0.820 0.338 RESID 156 (V): ----- 0.732 ----- -0.651 0.845 0.389 RESID 157 (W): ----- 0.586 ----- -1.109 0.257 1.029 RESID 158 (L): ----- 0.419 ----- -0.778 -1.485 1.162 RESID 159 (P): ----- -0.553 ----- 0.433 2.338 ----- RESID 160 (Q): ----- -0.103 ----- 1.034 -2.170 0.708 RESID 161 (Y): ----- 0.175 ----- -1.184 2.857 ----- RESID 162 (N): ----- -0.423 ----- 0.599 -0.643 -0.206 RESID 163 (I): ----- 0.176 ----- -0.187 2.960 -1.114 RESID 164 (L): ----- 0.225 ----- -1.339 1.065 0.876 RESID 165 (V): ----- -0.269 ----- 1.632 -0.655 1.783 RESID 166 (G): ----- ----- ----- -0.919 ----- 0.092 RESID 167 (G): ----- ----- ----- 0.448 ----- 0.202 RESID 168 (C): ----- 0.139 ----- 2.223 3.409 -0.291 RESID 169 (L): ----- -0.452 ----- -1.511 1.793 -1.200 RESID 170 (V): ----- 0.355 ----- -1.581 1.670 0.326 RESID 171 (K): ----- 0.147 ----- -1.863 -2.733 0.043 RESID 172 (S): ----- 0.230 ----- -1.590 0.197 -0.005 RESID 173 (T): ----- -0.470 ----- 0.191 -0.355 -0.384 RESID 174 (S): ----- 0.110 ----- -0.125 0.102 0.065 RESID 175 (A): ----- 0.415 ----- -0.316 0.162 0.448 RESID 176 (K): ----- 0.002 ----- -1.251 -0.108 0.226 RESID 177 (D): ----- -0.032 ----- -0.656 1.242 0.122 RESID 178 (L): ----- -0.195 ----- -0.462 0.232 -0.148 RESID 179 (G): ----- ----- ----- 1.088 ----- 0.951 RESID 180 (N): ----- 0.050 ----- -0.252 -0.509 0.474 RESID 181 (V): ----- 0.161 ----- -1.373 -0.551 0.366 RESID 182 (A): ----- 0.034 ----- 1.592 -0.257 0.104 RESID 183 (D): ----- 0.141 ----- -0.610 1.061 -0.420 RESID 184 (A): ----- -0.541 ----- 0.140 0.107 -0.228 RESID 185 (Y): ----- -0.145 ----- -0.419 0.415 -0.017 RESID 186 (V): ----- 0.101 ----- 1.438 0.062 0.101 RESID 187 (N): ----- 0.149 ----- -0.119 -0.487 0.293 RESID 188 (E): ----- 0.053 ----- 0.610 0.714 0.376 RESID 189 (W): ----- 0.329 ----- -2.323 1.507 -0.802 RESID 190 (S): ----- -0.089 ----- 0.152 -0.546 0.199 RESID 191 (T): ----- -0.033 ----- 0.127 -0.104 -0.404 RESID 192 (S): ----- 0.129 ----- -0.116 -0.782 0.336 RESID 193 (I): ----- -0.061 ----- 0.183 -0.964 -0.312 RESID 194 (E): ----- 0.046 ----- 0.875 -0.134 0.836 RESID 195 (N): ----- -0.116 ----- -0.055 -1.888 0.535 RESID 196 (V): ----- -0.045 ----- 1.180 -0.539 0.084 RESID 197 (L): ----- -0.510 ----- 0.208 0.679 -0.007 RESID 198 (K): ----- -0.084 ----- 0.268 1.132 0.601 RESID 199 (R): ----- 0.004 ----- 1.586 1.095 -0.238 RESID 200 (Y): ----- 0.086 ----- -1.937 -2.159 0.226 RESID 201 (R): ----- -0.308 ----- 1.415 0.279 -0.704 RESID 202 (N): ----- 0.123 ----- -0.551 -0.943 0.277 RESID 203 (I): ----- -0.168 ----- -0.758 2.923 0.132 RESID 204 (N): ----- 0.366 ----- 0.447 -1.366 0.514 RESID 205 (A): ----- 0.311 ----- -0.337 0.294 -0.113 RESID 206 (V): ----- 0.606 ----- -0.008 1.027 0.350 RESID 207 (V): ----- 0.222 ----- -1.006 1.794 0.739 RESID 208 (P): ----- 0.285 ----- -0.560 0.063 ----- RESID 209 (G): ----- ----- ----- 2.618 ----- -0.835 RESID 210 (H): ----- -0.573 ----- 0.342 0.414 -0.150 RESID 211 (G): ----- ----- ----- -2.366 ----- 0.826 RESID 212 (E): ----- -0.154 ----- 2.156 -1.281 0.457 RESID 213 (V): ----- -0.241 ----- 1.237 0.263 0.015 RESID 214 (G): ----- ----- ----- 0.395 ----- -0.710 RESID 215 (D): ----- 0.156 ----- -0.255 -0.503 0.782 RESID 216 (K): ----- -0.113 ----- 1.085 0.114 -0.073 RESID 217 (G): ----- ----- ----- 0.396 ----- 0.654 RESID 218 (L): ----- 0.346 ----- 1.967 -0.073 0.583 RESID 219 (L): ----- -0.004 ----- 1.491 -1.251 0.463 RESID 220 (L): ----- 0.239 ----- -0.034 -1.231 -0.197 RESID 221 (H): ----- 0.318 ----- -1.534 0.004 0.141 RESID 222 (T): ----- 0.763 ----- 2.039 0.419 -0.430 RESID 223 (L): ----- 0.199 ----- 0.408 0.345 0.043 RESID 224 (D): ----- 0.034 ----- 0.795 -0.436 0.278 RESID 225 (L): ----- 0.128 ----- -0.808 0.524 0.180 RESID 226 (L): ----- -0.127 ----- -0.656 1.552 -0.125 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 243 Average Difference: -0.077 +/- 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: 1.386 ppm Count: 222 Average Difference: -0.212 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 199 Average Difference: -0.094 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 210 Average Difference: -0.250 +/- 0.623 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.518 -0.113 RESID 3 (K): CA 56.151 56.151 55.626 0.525 RESID 3 (K): H 8.477 8.477 8.240 0.237 RESID 4 (V): HA 4.189 4.189 3.811 0.378 RESID 4 (V): CA 62.161 62.161 62.950 -0.789 RESID 4 (V): H 8.249 8.249 8.449 -0.200 RESID 5 (E): HA 4.400 4.400 4.666 -0.266 RESID 5 (E): CA 56.208 56.208 55.713 0.495 RESID 5 (E): CB 30.651 30.651 30.698 -0.047 RESID 6 (K): HA 4.461 4.461 4.026 0.435 RESID 6 (K): CA 56.066 56.066 56.876 -0.809 RESID 6 (K): CB 33.256 33.256 32.044 1.212 RESID 6 (K): H 8.391 8.391 8.727 -0.336 RESID 7 (T): HA 4.325 4.325 4.632 -0.307 RESID 7 (T): CA 63.394 63.394 61.665 1.729 RESID 7 (T): CB 69.625 69.625 68.973 0.652 RESID 7 (T): H 8.378 8.378 8.457 -0.079 RESID 8 (V): HA 5.177 5.177 4.438 0.739 RESID 8 (V): CA 61.341 61.341 61.994 -0.653 RESID 8 (V): CB 34.907 34.907 35.546 -0.639 RESID 8 (V): H 8.160 8.160 8.353 -0.193 RESID 9 (I): HA 4.512 4.512 4.411 0.101 RESID 9 (I): CA 60.353 60.353 59.999 0.353 RESID 9 (I): CB 40.270 40.270 38.570 1.700 RESID 9 (I): H 9.317 9.317 8.648 0.669 RESID 10 (K): HA 5.603 5.603 5.010 0.593 RESID 10 (K): CA 54.527 54.527 54.699 -0.172 RESID 10 (K): CB 37.068 37.068 36.221 0.847 RESID 10 (K): H 8.585 8.585 8.220 0.365 RESID 11 (N): HA 4.827 4.827 4.794 0.033 RESID 11 (N): CA 51.781 51.781 52.903 -1.122 RESID 11 (N): CB 37.655 37.655 40.173 -2.518 RESID 11 (N): H 8.480 8.480 8.157 0.323 RESID 12 (E): HA 4.097 4.097 4.149 -0.052 RESID 12 (E): CA 60.285 60.285 58.699 1.586 RESID 12 (E): CB 29.696 29.696 29.721 -0.025 RESID 12 (E): H 8.954 8.954 8.721 0.233 RESID 13 (T): HA 4.349 4.349 4.295 0.054 RESID 13 (T): CA 61.505 61.505 63.168 -1.663 RESID 13 (T): CB 69.555 69.555 69.884 -0.329 RESID 13 (T): H 7.458 7.458 8.114 -0.656 RESID 14 (G): CA 46.221 46.221 45.173 1.048 RESID 14 (G): H 7.697 7.697 8.359 -0.662 RESID 15 (T): HA 4.224 4.224 4.151 0.073 RESID 15 (T): CA 63.060 63.060 64.681 -1.621 RESID 15 (T): CB 70.027 70.027 69.279 0.748 RESID 15 (T): H 8.184 8.184 8.133 0.051 RESID 16 (I): HA 5.043 5.043 5.018 0.025 RESID 16 (I): CA 61.327 61.327 59.916 1.411 RESID 16 (I): CB 41.857 41.857 41.531 0.326 RESID 16 (I): H 7.896 7.896 7.901 -0.005 RESID 17 (S): HA 5.620 5.620 5.313 0.307 RESID 17 (S): CA 56.386 56.386 57.948 -1.562 RESID 17 (S): CB 66.695 66.695 65.822 0.873 RESID 17 (S): H 9.189 9.189 8.316 0.873 RESID 18 (I): HA 5.915 5.915 5.176 0.739 RESID 18 (I): CA 59.398 59.398 59.530 -0.132 RESID 18 (I): CB 40.734 40.734 42.740 -2.006 RESID 18 (I): H 9.456 9.456 8.771 0.685 RESID 19 (S): HA 5.696 5.696 4.839 0.857 RESID 19 (S): CA 56.332 56.332 57.702 -1.370 RESID 19 (S): CB 65.676 65.676 64.877 0.798 RESID 19 (S): H 9.407 9.407 8.567 0.840 RESID 20 (Q): HA 2.930 2.930 2.193 0.737 RESID 20 (Q): CA 58.384 58.384 55.744 2.640 RESID 20 (Q): CB 29.037 29.037 28.304 0.733 RESID 20 (Q): H 8.378 8.378 7.635 0.743 RESID 21 (L): HA 4.521 4.521 4.336 0.185 RESID 21 (L): CA 56.288 56.288 55.105 1.183 RESID 21 (L): CB 42.822 42.822 42.994 -0.172 RESID 21 (L): H 8.653 8.653 8.232 0.421 RESID 22 (N): HA 4.484 4.484 4.826 -0.342 RESID 22 (N): CA 52.416 52.416 52.079 0.337 RESID 22 (N): CB 39.386 39.386 40.898 -1.512 RESID 22 (N): H 8.300 8.300 8.120 0.180 RESID 23 (K): HA 3.998 3.998 3.996 0.002 RESID 23 (K): CA 60.115 60.115 58.432 1.683 RESID 23 (K): CB 32.364 32.364 32.205 0.159 RESID 24 (N): HA 5.214 5.214 4.594 0.620 RESID 24 (N): CA 54.183 54.183 54.420 -0.237 RESID 24 (N): CB 40.607 40.607 37.342 3.265 RESID 24 (N): H 8.401 8.401 8.539 -0.138 RESID 25 (V): HA 4.889 4.889 4.448 0.441 RESID 25 (V): CA 62.557 62.557 61.915 0.642 RESID 25 (V): CB 33.866 33.866 33.503 0.363 RESID 25 (V): H 7.683 7.683 8.115 -0.432 RESID 26 (W): HA 5.391 5.391 5.370 0.021 RESID 26 (W): CA 55.442 55.442 55.651 -0.209 RESID 26 (W): CB 31.048 31.048 33.691 -2.643 RESID 26 (W): H 9.543 9.543 9.215 0.328 RESID 27 (V): HA 4.849 4.849 4.602 0.247 RESID 27 (V): CA 61.778 61.778 60.595 1.183 RESID 27 (V): CB 34.214 34.214 33.329 0.885 RESID 27 (V): H 9.990 9.990 8.801 1.189 RESID 28 (H): HA 5.792 5.792 5.512 0.280 RESID 28 (H): CA 53.735 53.735 53.724 0.011 RESID 28 (H): CB 32.822 32.822 31.562 1.260 RESID 28 (H): H 8.539 8.539 8.691 -0.152 RESID 29 (T): HA 6.150 6.150 5.267 0.883 RESID 29 (T): CA 61.191 61.191 61.164 0.027 RESID 29 (T): CB 72.886 72.886 70.799 2.087 RESID 29 (T): H 9.426 9.426 8.768 0.658 RESID 30 (E): HA 6.002 6.002 5.568 0.434 RESID 30 (E): CA 54.716 54.716 53.730 0.986 RESID 30 (E): H 8.932 8.932 8.418 0.514 RESID 31 (L): HA 4.670 4.670 4.808 -0.138 RESID 31 (L): CA 53.856 53.856 54.403 -0.547 RESID 31 (L): CB 42.507 42.507 45.893 -3.386 RESID 31 (L): H 8.724 8.724 8.086 0.638 RESID 32 (G): CA 42.653 42.653 44.120 -1.467 RESID 32 (G): H 8.197 8.197 7.636 0.561 RESID 33 (S): HA 4.927 4.927 4.041 0.886 RESID 33 (S): CA 56.653 56.653 58.890 -2.237 RESID 33 (S): CB 63.986 63.986 63.306 0.680 RESID 33 (S): H 7.519 7.519 8.399 -0.880 RESID 34 (F): HA 4.730 4.730 4.492 0.238 RESID 34 (F): CA 57.640 57.640 56.604 1.036 RESID 34 (F): CB 41.378 41.378 39.689 1.689 RESID 34 (F): H 8.754 8.754 8.527 0.227 RESID 35 (N): HA 4.270 4.270 4.539 -0.269 RESID 35 (N): CA 53.816 53.816 53.587 0.229 RESID 35 (N): CB 37.514 37.514 38.307 -0.793 RESID 36 (G): CA 45.483 45.483 44.880 0.603 RESID 36 (G): H 8.494 8.494 8.281 0.213 RESID 37 (E): HA 4.624 4.624 4.500 0.124 RESID 37 (E): CA 54.568 54.568 54.903 -0.334 RESID 37 (E): CB 32.392 32.392 32.222 0.169 RESID 37 (E): H 7.754 7.754 7.446 0.308 RESID 38 (A): HA 4.914 4.914 4.195 0.719 RESID 38 (A): CA 51.302 51.302 53.218 -1.915 RESID 38 (A): CB 19.199 19.199 19.410 -0.211 RESID 38 (A): H 8.453 8.453 8.634 -0.181 RESID 39 (V): HA 4.789 4.789 4.500 0.289 RESID 39 (V): CA 58.905 58.905 58.721 0.184 RESID 39 (V): CB 34.860 34.860 34.209 0.651 RESID 39 (V): H 8.447 8.447 7.796 0.651 RESID 40 (P): HA 5.799 5.799 5.344 0.455 RESID 40 (P): CA 62.313 62.313 62.357 -0.044 RESID 40 (P): CB 32.383 32.383 32.659 -0.276 RESID 41 (S): HA 4.786 4.786 4.914 -0.128 RESID 41 (S): CA 57.995 57.995 56.235 1.760 RESID 41 (S): CB 65.219 65.219 65.198 0.021 RESID 41 (S): H 9.150 9.150 8.985 0.165 RESID 42 (N): HA 6.324 6.324 4.838 1.486 RESID 42 (N): CA 51.229 51.229 52.804 -1.575 RESID 42 (N): CB 42.875 42.875 39.434 3.441 RESID 42 (N): H 8.497 8.497 8.486 0.011 RESID 43 (G): CA 44.119 44.119 43.933 0.186 RESID 43 (G): H 8.680 8.680 8.027 0.653 RESID 44 (L): HA 5.738 5.738 4.903 0.835 RESID 44 (L): CA 53.088 53.088 55.521 -2.433 RESID 44 (L): CB 49.706 49.706 47.485 2.221 RESID 44 (L): H 9.087 9.087 7.734 1.353 RESID 45 (V): HA 4.574 4.574 5.123 -0.549 RESID 45 (V): CA 62.195 62.195 60.092 2.103 RESID 45 (V): CB 34.244 34.244 34.642 -0.398 RESID 45 (V): H 10.055 10.055 8.908 1.147 RESID 46 (L): HA 5.150 5.150 4.941 0.209 RESID 46 (L): CA 52.895 52.895 53.227 -0.332 RESID 46 (L): CB 42.210 42.210 42.088 0.122 RESID 46 (L): H 9.551 9.551 8.441 1.110 RESID 47 (N): HA 4.692 4.692 4.405 0.287 RESID 47 (N): CA 52.184 52.184 51.826 0.358 RESID 47 (N): CB 37.987 37.987 37.161 0.826 RESID 47 (N): H 8.851 8.851 7.999 0.852 RESID 48 (T): HA 5.213 5.213 4.139 1.074 RESID 48 (T): CA 60.090 60.090 62.819 -2.729 RESID 48 (T): CB 71.958 71.958 69.760 2.198 RESID 48 (T): H 7.355 7.355 7.352 0.003 RESID 49 (S): HA 4.309 4.309 4.629 -0.320 RESID 49 (S): CA 60.304 60.304 57.940 2.364 RESID 49 (S): CB 62.910 62.910 62.407 0.503 RESID 50 (K): HA 4.717 4.717 4.545 0.172 RESID 50 (K): CA 54.915 54.915 55.472 -0.557 RESID 50 (K): CB 33.337 33.337 33.614 -0.277 RESID 50 (K): H 8.146 8.146 7.321 0.825 RESID 51 (G): CA 44.595 44.595 44.434 0.161 RESID 51 (G): H 7.324 7.324 7.598 -0.274 RESID 52 (L): HA 5.201 5.201 4.495 0.706 RESID 52 (L): CA 53.686 53.686 55.665 -1.979 RESID 52 (L): CB 44.123 44.123 42.452 1.671 RESID 52 (L): H 9.021 9.021 7.990 1.031 RESID 53 (V): HA 4.881 4.881 4.588 0.293 RESID 53 (V): CA 59.764 59.764 60.800 -1.036 RESID 53 (V): CB 34.605 34.605 35.498 -0.894 RESID 53 (V): H 8.604 8.604 7.622 0.982 RESID 54 (L): HA 5.663 5.663 5.131 0.532 RESID 54 (L): CA 52.640 52.640 53.347 -0.707 RESID 54 (L): CB 43.750 43.750 43.658 0.092 RESID 54 (L): H 8.580 8.580 8.847 -0.267 RESID 55 (V): HA 4.390 4.390 3.854 0.536 RESID 55 (V): CA 64.123 64.123 64.645 -0.522 RESID 55 (V): CB 31.141 31.141 31.849 -0.708 RESID 55 (V): H 9.383 9.383 8.717 0.666 RESID 56 (D): HA 4.671 4.671 4.756 -0.085 RESID 56 (D): CA 58.477 58.477 52.978 5.499 RESID 56 (D): CB 41.676 41.676 41.731 -0.055 RESID 56 (D): H 9.295 9.295 7.613 1.682 RESID 57 (S): HA 4.403 4.403 4.448 -0.045 RESID 57 (S): CA 55.002 55.002 59.458 -4.456 RESID 57 (S): CB 65.986 65.986 63.975 2.011 RESID 57 (S): H 8.292 8.292 8.123 0.169 RESID 58 (S): HA 4.451 4.451 4.834 -0.383 RESID 58 (S): CA 57.535 57.535 57.459 0.076 RESID 58 (S): CB 64.055 64.055 64.533 -0.478 RESID 58 (S): H 7.694 7.694 8.333 -0.639 RESID 59 (W): HA 4.256 4.256 4.919 -0.663 RESID 59 (W): CA 58.455 58.455 59.873 -1.418 RESID 59 (W): CB 31.091 31.091 30.314 0.777 RESID 59 (W): H 7.501 7.501 8.671 -1.170 RESID 60 (D): HA 4.609 4.609 5.131 -0.522 RESID 60 (D): CA 52.535 52.535 53.501 -0.966 RESID 60 (D): CB 42.808 42.808 43.612 -0.804 RESID 60 (D): H 7.353 7.353 7.815 -0.462 RESID 61 (D): HA 4.589 4.589 4.261 0.328 RESID 61 (D): CA 59.208 59.208 57.832 1.376 RESID 61 (D): CB 42.248 42.248 40.702 1.546 RESID 61 (D): H 8.815 8.815 8.562 0.253 RESID 62 (K): HA 4.097 4.097 4.129 -0.032 RESID 62 (K): CA 60.055 60.055 58.474 1.581 RESID 62 (K): CB 32.142 32.142 32.428 -0.286 RESID 62 (K): H 8.207 8.207 8.334 -0.127 RESID 63 (L): HA 4.212 4.212 4.506 -0.294 RESID 63 (L): CA 57.786 57.786 57.208 0.578 RESID 63 (L): CB 43.917 43.917 42.721 1.196 RESID 63 (L): H 9.540 9.540 7.579 1.961 RESID 64 (T): HA 4.240 4.240 3.946 0.294 RESID 64 (T): CA 67.679 67.679 65.992 1.687 RESID 64 (T): CB 68.510 68.510 68.513 -0.003 RESID 64 (T): H 7.694 7.694 8.532 -0.838 RESID 65 (K): HA 3.685 3.685 3.943 -0.258 RESID 65 (K): CA 61.029 61.029 59.829 1.200 RESID 65 (K): CB 32.490 32.490 32.394 0.096 RESID 65 (K): H 8.611 8.611 7.640 0.971 RESID 66 (E): HA 4.056 4.056 4.208 -0.152 RESID 66 (E): CA 59.828 59.828 57.862 1.966 RESID 66 (E): CB 29.380 29.380 29.693 -0.313 RESID 66 (E): H 7.582 7.582 7.710 -0.128 RESID 67 (L): HA 4.041 4.041 4.147 -0.106 RESID 67 (L): CA 58.644 58.644 57.282 1.361 RESID 67 (L): CB 41.629 41.629 42.308 -0.679 RESID 67 (L): H 8.488 8.488 7.385 1.103 RESID 68 (I): HA 3.440 3.440 3.700 -0.260 RESID 68 (I): CA 65.421 65.421 65.123 0.298 RESID 68 (I): CB 37.573 37.573 37.545 0.028 RESID 68 (I): H 8.301 8.301 8.197 0.104 RESID 69 (E): HA 4.051 4.051 4.114 -0.063 RESID 69 (E): H 8.322 8.322 7.809 0.513 RESID 70 (M): HA 4.058 4.058 4.297 -0.239 RESID 70 (M): CA 59.758 59.758 58.024 1.734 RESID 70 (M): CB 33.781 33.781 33.468 0.312 RESID 70 (M): H 8.430 8.430 7.296 1.134 RESID 71 (V): HA 4.015 4.015 3.720 0.295 RESID 71 (V): CA 65.416 65.416 65.703 -0.286 RESID 71 (V): CB 30.979 30.979 31.304 -0.325 RESID 71 (V): H 8.478 8.478 7.312 1.166 RESID 72 (E): HA 4.522 4.522 4.495 0.027 RESID 72 (E): CA 60.104 60.104 56.467 3.637 RESID 72 (E): CB 28.779 28.779 27.876 0.903 RESID 72 (E): H 8.827 8.827 7.701 1.126 RESID 73 (K): HA 4.115 4.115 4.375 -0.260 RESID 73 (K): CA 58.927 58.927 57.231 1.696 RESID 73 (K): CB 32.395 32.395 33.968 -1.573 RESID 73 (K): H 7.682 7.682 7.942 -0.260 RESID 74 (K): HA 3.933 3.933 4.274 -0.341 RESID 74 (K): CA 58.415 58.415 57.395 1.020 RESID 74 (K): CB 31.427 31.427 32.452 -1.025 RESID 75 (F): HA 4.454 4.454 4.479 -0.025 RESID 75 (F): CA 58.593 58.593 56.591 2.002 RESID 75 (F): CB 39.159 39.159 38.308 0.851 RESID 75 (F): H 8.154 8.154 7.282 0.872 RESID 76 (Q): HA 3.974 3.974 3.937 0.037 RESID 76 (Q): CA 56.453 56.453 56.647 -0.194 RESID 76 (Q): CB 25.875 25.875 26.085 -0.210 RESID 76 (Q): H 7.800 7.800 8.268 -0.468 RESID 77 (K): HA 4.595 4.595 4.514 0.081 RESID 77 (K): CA 54.703 54.703 54.413 0.289 RESID 77 (K): CB 37.541 37.541 36.678 0.862 RESID 77 (K): H 7.535 7.535 8.165 -0.630 RESID 78 (R): HA 4.537 4.537 4.740 -0.203 RESID 78 (R): CA 54.332 54.332 54.513 -0.181 RESID 78 (R): CB 31.710 31.710 32.039 -0.329 RESID 78 (R): H 8.130 8.130 8.297 -0.167 RESID 79 (V): HA 4.576 4.576 4.184 0.392 RESID 79 (V): CA 62.193 62.193 62.528 -0.335 RESID 79 (V): CB 31.410 31.410 32.527 -1.117 RESID 79 (V): H 10.202 10.202 9.194 1.008 RESID 80 (T): HA 4.620 4.620 4.641 -0.021 RESID 80 (T): CA 62.470 62.470 60.474 1.996 RESID 80 (T): CB 69.248 69.248 69.703 -0.455 RESID 80 (T): H 9.041 9.041 8.480 0.561 RESID 81 (D): HA 5.798 5.798 5.148 0.650 RESID 81 (D): CA 53.264 53.264 54.503 -1.239 RESID 81 (D): CB 47.722 47.722 45.205 2.517 RESID 81 (D): H 7.238 7.238 7.578 -0.340 RESID 82 (V): HA 5.561 5.561 4.829 0.732 RESID 82 (V): CA 59.421 59.421 61.172 -1.751 RESID 82 (V): CB 36.410 36.410 34.096 2.314 RESID 82 (V): H 9.434 9.434 8.980 0.454 RESID 83 (I): HA 4.500 4.500 4.137 0.363 RESID 83 (I): CA 61.020 61.020 62.128 -1.108 RESID 83 (I): CB 40.807 40.807 38.417 2.390 RESID 83 (I): H 8.861 8.861 8.747 0.114 RESID 84 (I): HA 5.056 5.056 4.469 0.587 RESID 84 (I): CA 58.350 58.350 58.881 -0.531 RESID 84 (I): CB 37.697 37.697 38.978 -1.281 RESID 84 (I): H 8.597 8.597 8.441 0.156 RESID 85 (T): HA 4.411 4.411 4.276 0.136 RESID 85 (T): CA 64.165 64.165 63.785 0.380 RESID 85 (T): CB 70.032 70.032 70.027 0.005 RESID 85 (T): H 11.087 11.087 8.724 2.363 RESID 86 (H): HA 4.750 4.750 5.428 -0.678 RESID 86 (H): CA 58.114 58.114 53.149 4.965 RESID 86 (H): CB 28.153 28.153 32.410 -4.256 RESID 86 (H): H 7.150 7.150 7.205 -0.055 RESID 87 (A): HA 4.341 4.341 4.207 0.134 RESID 87 (A): CA 51.532 51.532 51.974 -0.442 RESID 87 (A): CB 17.393 17.393 18.175 -0.782 RESID 87 (A): H 8.764 8.764 9.241 -0.477 RESID 88 (H): HA 5.402 5.402 4.657 0.745 RESID 88 (H): CA 52.580 52.580 55.037 -2.457 RESID 88 (H): CB 35.447 35.447 34.256 1.191 RESID 88 (H): H 6.264 6.264 7.622 -1.358 RESID 89 (A): HA 3.649 3.649 4.189 -0.540 RESID 89 (A): CA 55.973 55.973 55.531 0.442 RESID 89 (A): CB 19.881 19.881 19.216 0.665 RESID 89 (A): H 8.945 8.945 8.872 0.073 RESID 90 (D): HA 2.403 2.403 3.901 -1.498 RESID 90 (D): CA 56.569 56.569 54.186 2.383 RESID 90 (D): CB 36.149 36.149 39.654 -3.505 RESID 90 (D): H 8.199 8.199 8.470 -0.271 RESID 91 (R): HA 3.885 3.885 4.412 -0.527 RESID 91 (R): CA 54.637 54.637 57.049 -2.412 RESID 91 (R): H 6.732 6.732 7.861 -1.129 RESID 92 (I): HA 3.953 3.953 4.604 -0.651 RESID 92 (I): CA 60.877 60.877 60.291 0.586 RESID 92 (I): CB 42.620 42.620 36.944 5.676 RESID 92 (I): H 7.824 7.824 8.448 -0.624 RESID 93 (G): CA 47.287 47.287 47.672 -0.385 RESID 93 (G): H 8.442 8.442 7.873 0.569 RESID 94 (G): CA 44.545 44.545 43.597 0.948 RESID 94 (G): H 7.261 7.261 7.814 -0.553 RESID 95 (I): HA 3.935 3.935 3.686 0.249 RESID 95 (I): CA 63.878 63.878 64.454 -0.576 RESID 95 (I): CB 38.268 38.268 38.463 -0.195 RESID 95 (I): H 8.182 8.182 8.224 -0.042 RESID 96 (K): HA 3.952 3.952 4.099 -0.147 RESID 96 (K): CA 61.362 61.362 58.764 2.598 RESID 96 (K): CB 31.499 31.499 31.619 -0.120 RESID 96 (K): H 9.288 9.288 8.464 0.824 RESID 97 (T): HA 3.855 3.855 4.129 -0.274 RESID 97 (T): CA 67.432 67.432 65.451 1.981 RESID 97 (T): CB 68.034 68.034 68.893 -0.859 RESID 97 (T): H 7.923 7.923 7.714 0.209 RESID 98 (L): HA 3.810 3.810 3.968 -0.158 RESID 98 (L): CA 58.135 58.135 58.084 0.051 RESID 98 (L): CB 39.332 39.332 41.493 -2.161 RESID 98 (L): H 7.697 7.697 8.211 -0.514 RESID 99 (K): HA 4.114 4.114 4.329 -0.215 RESID 99 (K): CA 59.620 59.620 56.445 3.175 RESID 99 (K): CB 31.762 31.762 31.618 0.144 RESID 99 (K): H 8.292 8.292 7.412 0.880 RESID 100 (E): HA 4.101 4.101 4.414 -0.313 RESID 100 (E): CA 59.229 59.229 57.422 1.807 RESID 100 (E): CB 29.644 29.644 31.336 -1.692 RESID 100 (E): H 8.499 8.499 7.923 0.576 RESID 101 (R): HA 4.427 4.427 4.577 -0.150 RESID 101 (R): CA 55.717 55.717 55.387 0.330 RESID 101 (R): CB 31.584 31.584 30.827 0.757 RESID 101 (R): H 7.511 7.511 7.623 -0.112 RESID 102 (G): CA 46.395 46.395 45.005 1.390 RESID 102 (G): H 7.886 7.886 8.141 -0.255 RESID 103 (I): HA 3.601 3.601 4.178 -0.577 RESID 103 (I): CA 61.475 61.475 61.037 0.438 RESID 103 (I): CB 38.442 38.442 39.009 -0.567 RESID 103 (I): H 8.115 8.115 7.677 0.438 RESID 104 (K): HA 3.994 3.994 4.408 -0.414 RESID 104 (K): CA 57.243 57.243 54.344 2.899 RESID 104 (K): CB 33.070 33.070 33.527 -0.457 RESID 104 (K): H 7.444 7.444 8.388 -0.944 RESID 105 (A): HA 4.942 4.942 4.663 0.279 RESID 105 (A): CA 49.317 49.317 50.368 -1.051 RESID 105 (A): CB 17.978 17.978 18.865 -0.887 RESID 105 (A): H 8.639 8.639 8.678 -0.039 RESID 106 (H): HA 5.102 5.102 4.410 0.692 RESID 106 (H): CA 56.152 56.152 57.401 -1.249 RESID 106 (H): CB 29.570 29.570 30.389 -0.819 RESID 106 (H): H 9.346 9.346 7.964 1.382 RESID 107 (S): HA 4.987 4.987 4.735 0.252 RESID 107 (S): CA 58.507 58.507 57.311 1.196 RESID 107 (S): CB 67.160 67.160 65.291 1.869 RESID 107 (S): H 8.509 8.509 8.190 0.319 RESID 108 (T): HA 4.901 4.901 4.497 0.404 RESID 108 (T): CA 61.886 61.886 60.484 1.402 RESID 108 (T): CB 70.413 70.413 70.261 0.152 RESID 108 (T): H 10.128 10.128 8.100 2.028 RESID 109 (A): HA 4.157 4.157 4.010 0.147 RESID 109 (A): CA 55.979 55.979 55.738 0.241 RESID 109 (A): CB 17.745 17.745 18.370 -0.625 RESID 109 (A): H 9.041 9.041 8.629 0.412 RESID 110 (L): HA 4.234 4.234 3.977 0.257 RESID 110 (L): CA 57.791 57.791 57.297 0.494 RESID 110 (L): CB 40.935 40.935 40.778 0.157 RESID 110 (L): H 8.208 8.208 7.985 0.223 RESID 111 (T): HA 4.068 4.068 4.126 -0.058 RESID 111 (T): CA 66.403 66.403 66.238 0.165 RESID 111 (T): CB 67.638 67.638 68.616 -0.978 RESID 111 (T): H 8.137 8.137 7.531 0.606 RESID 112 (A): HA 3.849 3.849 4.000 -0.151 RESID 112 (A): CA 55.888 55.888 54.727 1.161 RESID 112 (A): CB 17.294 17.294 18.052 -0.758 RESID 112 (A): H 7.444 7.444 7.785 -0.341 RESID 113 (E): HA 4.088 4.088 4.065 0.023 RESID 113 (E): CA 59.386 59.386 59.474 -0.087 RESID 113 (E): CB 29.692 29.692 29.588 0.104 RESID 113 (E): H 7.997 7.997 7.721 0.276 RESID 114 (L): HA 4.086 4.086 4.166 -0.080 RESID 114 (L): CA 57.653 57.653 56.833 0.820 RESID 114 (L): CB 41.014 41.014 41.686 -0.672 RESID 114 (L): H 8.540 8.540 7.530 1.010 RESID 115 (A): HA 4.095 4.095 4.028 0.067 RESID 115 (A): CA 56.243 56.243 55.416 0.827 RESID 115 (A): CB 18.388 18.388 18.139 0.249 RESID 115 (A): H 8.820 8.820 7.489 1.331 RESID 116 (K): HA 4.372 4.372 4.059 0.314 RESID 116 (K): CA 59.279 59.279 58.722 0.557 RESID 116 (K): CB 32.241 32.241 31.774 0.467 RESID 116 (K): H 7.623 7.623 7.772 -0.149 RESID 117 (K): CB 32.613 32.613 32.387 0.226 RESID 117 (K): H 8.085 8.085 7.594 0.491 RESID 118 (N): HA 4.912 4.912 4.750 0.162 RESID 118 (N): CA 53.232 53.232 54.322 -1.089 RESID 118 (N): CB 39.311 39.311 40.420 -1.109 RESID 118 (N): H 8.077 8.077 8.253 -0.176 RESID 119 (G): CA 45.904 45.904 44.737 1.167 RESID 119 (G): H 7.781 7.781 7.869 -0.088 RESID 120 (Y): HA 4.833 4.833 4.321 0.512 RESID 120 (Y): CA 57.608 57.608 58.978 -1.370 RESID 120 (Y): CB 40.496 40.496 38.836 1.660 RESID 120 (Y): H 8.299 8.299 7.244 1.055 RESID 121 (E): HA 4.155 4.155 4.365 -0.210 RESID 121 (E): CA 57.018 57.018 56.060 0.958 RESID 121 (E): CB 30.259 30.259 30.191 0.068 RESID 121 (E): H 8.003 8.003 8.930 -0.927 RESID 122 (E): HA 4.397 4.397 4.152 0.245 RESID 122 (E): CA 55.238 55.238 56.338 -1.100 RESID 122 (E): CB 31.703 31.703 29.459 2.244 RESID 122 (E): H 8.268 8.268 8.235 0.033 RESID 123 (P): HA 4.756 4.756 4.463 0.293 RESID 123 (P): CA 61.664 61.664 62.484 -0.820 RESID 123 (P): CB 30.926 30.926 32.477 -1.551 RESID 124 (L): HA 4.005 4.005 4.040 -0.035 RESID 124 (L): CA 57.828 57.828 56.274 1.554 RESID 124 (L): CB 44.024 44.024 41.660 2.364 RESID 124 (L): H 8.829 8.829 8.269 0.560 RESID 125 (G): CA 47.138 47.138 45.718 1.420 RESID 125 (G): H 7.413 7.413 8.059 -0.646 RESID 126 (D): HA 4.473 4.473 4.742 -0.269 RESID 126 (D): CA 54.331 54.331 53.953 0.379 RESID 126 (D): CB 40.297 40.297 42.014 -1.717 RESID 126 (D): H 9.772 9.772 7.961 1.811 RESID 127 (L): HA 4.411 4.411 4.670 -0.259 RESID 127 (L): CA 54.710 54.710 53.527 1.183 RESID 127 (L): CB 41.142 41.142 45.143 -4.001 RESID 127 (L): H 8.521 8.521 7.652 0.869 RESID 128 (Q): HA 4.537 4.537 4.675 -0.138 RESID 128 (Q): CA 54.371 54.371 55.270 -0.899 RESID 128 (Q): CB 29.681 29.681 30.073 -0.392 RESID 128 (Q): H 7.960 7.960 8.323 -0.363 RESID 129 (T): HA 4.434 4.434 4.035 0.399 RESID 129 (T): CA 68.716 68.716 65.249 3.467 RESID 129 (T): CB 67.501 67.501 68.799 -1.298 RESID 129 (T): H 8.444 8.444 8.577 -0.133 RESID 130 (V): HA 5.152 5.152 4.152 1.000 RESID 130 (V): CA 62.024 62.024 61.750 0.274 RESID 130 (V): CB 34.541 34.541 35.034 -0.493 RESID 130 (V): H 7.549 7.549 7.526 0.023 RESID 131 (T): HA 4.720 4.720 4.581 0.139 RESID 131 (T): CA 62.271 62.271 61.534 0.737 RESID 131 (T): CB 71.331 71.331 71.589 -0.258 RESID 131 (T): H 8.691 8.691 9.072 -0.382 RESID 132 (N): HA 5.409 5.409 5.121 0.288 RESID 132 (N): CA 53.605 53.605 53.463 0.142 RESID 132 (N): CB 40.850 40.850 38.624 2.226 RESID 132 (N): H 9.008 9.008 8.629 0.379 RESID 133 (L): HA 4.521 4.521 4.409 0.112 RESID 133 (L): CA 53.672 53.672 54.059 -0.387 RESID 133 (L): CB 45.607 45.607 43.006 2.601 RESID 133 (L): H 9.245 9.245 8.568 0.677 RESID 134 (K): HA 4.817 4.817 4.784 0.033 RESID 134 (K): CA 55.520 55.520 54.669 0.851 RESID 134 (K): CB 34.943 34.943 35.067 -0.124 RESID 134 (K): H 8.057 8.057 7.586 0.471 RESID 135 (F): HA 4.830 4.830 4.751 0.079 RESID 135 (F): CA 55.512 55.512 56.935 -1.423 RESID 135 (F): CB 41.064 41.064 39.701 1.363 RESID 135 (F): H 8.730 8.730 7.951 0.779 RESID 136 (G): CA 47.668 47.668 44.850 2.818 RESID 136 (G): H 8.873 8.873 8.220 0.653 RESID 137 (N): HA 4.731 4.731 4.437 0.294 RESID 137 (N): CA 53.394 53.394 54.294 -0.900 RESID 137 (N): CB 38.485 38.485 38.360 0.125 RESID 138 (M): HA 5.130 5.130 4.726 0.404 RESID 138 (M): CA 55.040 55.040 55.157 -0.117 RESID 138 (M): CB 34.025 34.025 35.302 -1.277 RESID 138 (M): H 8.306 8.306 7.818 0.488 RESID 139 (K): HA 4.787 4.787 4.745 0.042 RESID 139 (K): CA 55.971 55.971 55.226 0.745 RESID 139 (K): CB 34.958 34.958 33.116 1.842 RESID 139 (K): H 7.939 7.939 8.501 -0.562 RESID 140 (V): HA 4.675 4.675 4.659 0.016 RESID 140 (V): CA 61.263 61.263 60.507 0.756 RESID 140 (V): CB 36.626 36.626 35.749 0.877 RESID 140 (V): H 8.674 8.674 8.731 -0.057 RESID 141 (E): HA 5.821 5.821 5.252 0.569 RESID 141 (E): CA 54.295 54.295 55.163 -0.868 RESID 141 (E): CB 34.236 34.236 33.985 0.251 RESID 141 (E): H 9.576 9.576 9.287 0.289 RESID 142 (T): HA 5.450 5.450 4.574 0.876 RESID 142 (T): CA 60.561 60.561 62.251 -1.690 RESID 142 (T): CB 68.968 68.968 69.851 -0.883 RESID 142 (T): H 9.592 9.592 8.523 1.069 RESID 143 (F): HA 6.000 6.000 4.726 1.274 RESID 143 (F): CA 54.743 54.743 58.232 -3.489 RESID 143 (F): CB 42.998 42.998 42.662 0.336 RESID 144 (Y): HA 5.283 5.283 4.957 0.326 RESID 144 (Y): CA 53.337 53.337 53.531 -0.194 RESID 144 (Y): CB 38.585 38.585 39.245 -0.660 RESID 144 (Y): H 8.788 8.788 7.984 0.804 RESID 145 (P): HA 3.729 3.729 4.179 -0.450 RESID 145 (P): CA 62.473 62.473 63.521 -1.048 RESID 145 (P): CB 32.527 32.527 32.758 -0.231 RESID 146 (G): CA 43.399 43.399 44.340 -0.941 RESID 147 (K): HA 4.061 4.061 4.416 -0.355 RESID 147 (K): CA 56.102 56.102 55.666 0.436 RESID 147 (K): CB 34.099 34.099 32.695 1.404 RESID 147 (K): H 7.881 7.881 8.090 -0.209 RESID 148 (G): CA 47.594 47.594 46.008 1.586 RESID 148 (G): H 7.956 7.956 7.977 -0.021 RESID 149 (H): HA 3.122 3.122 3.798 -0.676 RESID 149 (H): CA 58.862 58.862 57.748 1.114 RESID 149 (H): CB 27.259 27.259 30.156 -2.897 RESID 149 (H): H 6.821 6.821 7.769 -0.948 RESID 150 (T): HA 4.674 4.674 4.691 -0.017 RESID 150 (T): CA 59.460 59.460 59.126 0.334 RESID 150 (T): CB 73.184 73.184 71.977 1.207 RESID 150 (T): H 7.367 7.367 6.942 0.425 RESID 151 (E): HA 3.532 3.532 3.989 -0.457 RESID 151 (E): CA 58.200 58.200 59.046 -0.846 RESID 151 (E): CB 30.725 30.725 29.917 0.808 RESID 151 (E): H 9.712 9.712 9.083 0.629 RESID 152 (D): HA 4.497 4.497 4.640 -0.143 RESID 152 (D): CA 53.742 53.742 52.246 1.496 RESID 152 (D): CB 41.849 41.849 39.756 2.093 RESID 152 (D): H 9.462 9.462 7.947 1.515 RESID 153 (N): HA 4.769 4.769 4.872 -0.103 RESID 153 (N): CA 54.234 54.234 53.111 1.123 RESID 153 (N): CB 39.357 39.357 40.493 -1.136 RESID 153 (N): H 6.492 6.492 7.690 -1.198 RESID 154 (I): HA 5.415 5.415 4.658 0.757 RESID 154 (I): CA 59.877 59.877 59.590 0.287 RESID 154 (I): CB 42.210 42.210 41.764 0.445 RESID 154 (I): H 8.511 8.511 8.048 0.463 RESID 155 (V): HA 5.157 5.157 4.630 0.527 RESID 155 (V): CA 58.866 58.866 59.365 -0.499 RESID 155 (V): CB 33.792 33.792 35.163 -1.371 RESID 155 (V): H 9.101 9.101 8.697 0.404 RESID 156 (V): HA 5.124 5.124 4.310 0.814 RESID 156 (V): CA 60.974 60.974 62.094 -1.120 RESID 156 (V): CB 34.934 34.934 32.696 2.238 RESID 156 (V): H 8.085 8.085 8.081 0.004 RESID 157 (W): HA 5.583 5.583 5.015 0.568 RESID 157 (W): CA 54.349 54.349 55.055 -0.706 RESID 157 (W): CB 34.325 34.325 33.891 0.434 RESID 157 (W): H 10.217 10.217 9.328 0.889 RESID 158 (L): HA 5.203 5.203 4.831 0.372 RESID 158 (L): CA 50.440 50.440 51.262 -0.822 RESID 158 (L): CB 41.222 41.222 42.898 -1.676 RESID 158 (L): H 8.041 8.041 6.797 1.244 RESID 159 (P): HA 3.721 3.721 4.406 -0.685 RESID 159 (P): CA 64.052 64.052 63.630 0.422 RESID 159 (P): CB 32.708 32.708 30.606 2.102 RESID 160 (Q): HA 3.956 3.956 4.028 -0.072 RESID 160 (Q): CA 57.278 57.278 56.182 1.096 RESID 160 (Q): CB 28.404 28.404 30.224 -1.820 RESID 160 (Q): H 8.853 8.853 8.388 0.465 RESID 161 (Y): HA 4.709 4.709 4.556 0.153 RESID 161 (Y): CA 56.464 56.464 58.338 -1.874 RESID 161 (Y): CB 42.225 42.225 39.531 2.694 RESID 162 (N): HA 3.363 3.363 3.723 -0.360 RESID 162 (N): CA 54.803 54.803 54.149 0.654 RESID 162 (N): CB 35.926 35.926 36.756 -0.830 RESID 162 (N): H 7.555 7.555 7.933 -0.378 RESID 163 (I): HA 4.561 4.561 4.215 0.346 RESID 163 (I): CA 60.430 60.430 60.798 -0.368 RESID 163 (I): CB 41.735 41.735 38.281 3.454 RESID 163 (I): H 6.216 6.216 7.458 -1.242 RESID 164 (L): HA 5.357 5.357 5.024 0.333 RESID 164 (L): CA 52.736 52.736 53.445 -0.709 RESID 164 (L): CB 46.315 46.315 44.006 2.309 RESID 164 (L): H 8.933 8.933 8.027 0.906 RESID 165 (V): HA 4.299 4.299 4.673 -0.374 RESID 165 (V): CA 62.192 62.192 61.199 0.993 RESID 165 (V): CB 30.301 30.301 30.865 -0.564 RESID 165 (V): H 10.434 10.434 9.090 1.344 RESID 166 (G): CA 45.835 45.835 46.107 -0.272 RESID 166 (G): H 8.808 8.808 8.764 0.044 RESID 167 (G): CA 45.287 45.287 44.824 0.463 RESID 167 (G): H 7.777 7.777 7.648 0.129 RESID 168 (C): HA 4.461 4.461 4.264 0.197 RESID 168 (C): CA 63.031 63.031 61.255 1.776 RESID 168 (C): CB 29.612 29.612 26.072 3.540 RESID 168 (C): H 8.204 8.204 8.547 -0.343 RESID 169 (L): HA 3.972 3.972 4.449 -0.477 RESID 169 (L): CA 56.335 56.335 57.882 -1.547 RESID 169 (L): CB 44.130 44.130 42.524 1.606 RESID 169 (L): H 6.680 6.680 8.050 -1.370 RESID 170 (V): HA 4.419 4.419 4.110 0.309 RESID 170 (V): CA 61.204 61.204 62.301 -1.097 RESID 170 (V): CB 34.117 34.117 32.597 1.520 RESID 170 (V): H 7.781 7.781 7.560 0.221 RESID 171 (K): HA 4.781 4.781 4.652 0.129 RESID 171 (K): CA 52.404 52.404 54.884 -2.480 RESID 171 (K): CB 32.301 32.301 34.900 -2.599 RESID 171 (K): H 8.488 8.488 8.308 0.180 RESID 172 (S): HA 4.594 4.594 4.476 0.118 RESID 172 (S): CA 57.699 57.699 58.324 -0.625 RESID 172 (S): CB 64.263 64.263 64.033 0.230 RESID 172 (S): H 8.473 8.473 8.913 -0.440 RESID 173 (T): HA 3.100 3.100 3.668 -0.568 RESID 173 (T): CA 64.804 64.804 64.822 -0.018 RESID 173 (T): CB 68.111 68.111 68.583 -0.472 RESID 173 (T): H 8.275 8.275 8.837 -0.562 RESID 174 (S): HA 4.345 4.345 4.274 0.071 RESID 174 (S): CA 58.978 58.978 58.861 0.117 RESID 174 (S): CB 63.409 63.409 63.264 0.145 RESID 174 (S): H 7.970 7.970 7.734 0.236 RESID 175 (A): HA 4.539 4.539 4.272 0.267 RESID 175 (A): CA 52.727 52.727 53.132 -0.405 RESID 175 (A): CB 19.661 19.661 19.654 0.007 RESID 175 (A): H 7.814 7.814 7.279 0.535 RESID 176 (K): HA 4.610 4.610 4.523 0.087 RESID 176 (K): CA 55.117 55.117 57.501 -2.384 RESID 176 (K): CB 33.117 33.117 34.046 -0.929 RESID 176 (K): H 8.914 8.914 8.576 0.338 RESID 177 (D): HA 4.690 4.690 4.647 0.043 RESID 177 (D): CA 52.828 52.828 53.278 -0.450 RESID 177 (D): CB 42.912 42.912 43.510 -0.598 RESID 177 (D): H 7.867 7.867 7.664 0.203 RESID 178 (L): HA 4.029 4.029 4.156 -0.127 RESID 178 (L): CA 55.498 55.498 56.270 -0.772 RESID 178 (L): CB 42.242 42.242 42.295 -0.053 RESID 178 (L): H 8.333 8.333 8.471 -0.138 RESID 179 (G): CA 45.294 45.294 44.448 0.846 RESID 179 (G): H 8.715 8.715 7.703 1.012 RESID 180 (N): HA 4.676 4.676 4.591 0.085 RESID 180 (N): CA 53.729 53.729 53.452 0.277 RESID 180 (N): CB 38.246 38.246 39.410 -1.164 RESID 180 (N): H 8.855 8.855 8.602 0.253 RESID 181 (V): HA 4.751 4.751 4.617 0.134 RESID 181 (V): CA 60.486 60.486 61.239 -0.753 RESID 181 (V): CB 31.566 31.566 31.755 -0.189 RESID 181 (V): H 8.524 8.524 8.234 0.290 RESID 182 (A): HA 4.154 4.154 4.046 0.108 RESID 182 (A): CA 55.955 55.955 54.635 1.320 RESID 182 (A): CB 18.480 18.480 18.949 -0.469 RESID 182 (A): H 8.189 8.189 7.971 0.218 RESID 183 (D): HA 4.920 4.920 4.702 0.218 RESID 183 (D): CA 52.898 52.898 53.316 -0.418 RESID 183 (D): CB 41.451 41.451 40.101 1.350 RESID 183 (D): H 8.082 8.082 8.265 -0.183 RESID 184 (A): HA 4.419 4.419 4.449 -0.030 RESID 184 (A): CA 51.222 51.222 51.176 0.046 RESID 184 (A): CB 22.332 22.332 22.098 0.234 RESID 184 (A): H 7.058 7.058 7.178 -0.120 RESID 185 (Y): HA 4.646 4.646 4.832 -0.186 RESID 185 (Y): CA 56.712 56.712 57.522 -0.810 RESID 185 (Y): CB 38.371 38.371 37.683 0.688 RESID 185 (Y): H 8.844 8.844 8.798 0.046 RESID 186 (V): HA 4.120 4.120 3.980 0.140 RESID 186 (V): CA 67.234 67.234 66.230 1.004 RESID 186 (V): CB 31.720 31.720 31.851 -0.131 RESID 186 (V): H 8.626 8.626 8.524 0.102 RESID 187 (N): HA 4.801 4.801 4.593 0.208 RESID 187 (N): CA 55.707 55.707 55.829 -0.122 RESID 187 (N): CB 38.024 38.024 38.495 -0.471 RESID 187 (N): H 8.887 8.887 8.726 0.161 RESID 188 (E): HA 4.505 4.505 4.354 0.151 RESID 188 (E): CA 58.127 58.127 58.168 -0.041 RESID 188 (E): CB 31.015 31.015 29.547 1.468 RESID 188 (E): H 7.957 7.957 7.694 0.263 RESID 189 (W): HA 4.712 4.712 4.449 0.263 RESID 189 (W): CA 59.561 59.561 60.742 -1.181 RESID 189 (W): CB 30.777 30.777 29.510 1.267 RESID 189 (W): H 8.065 8.065 8.783 -0.718 RESID 190 (S): HA 4.021 4.021 4.090 -0.069 RESID 190 (S): CA 62.020 62.020 62.154 -0.134 RESID 190 (S): CB 62.016 62.016 62.171 -0.155 RESID 190 (S): H 8.468 8.468 8.281 0.187 RESID 191 (T): HA 4.035 4.035 4.200 -0.165 RESID 191 (T): CA 66.332 66.332 66.090 0.242 RESID 191 (T): CB 68.522 68.522 68.532 -0.010 RESID 191 (T): H 7.580 7.580 7.424 0.156 RESID 192 (S): HA 4.247 4.247 4.194 0.053 RESID 192 (S): CA 62.217 62.217 62.147 0.070 RESID 192 (S): CB 62.028 62.028 63.004 -0.976 RESID 192 (S): H 8.616 8.616 8.083 0.533 RESID 193 (I): HA 3.753 3.753 3.817 -0.064 RESID 193 (I): CA 64.397 64.397 63.778 0.619 RESID 193 (I): CB 35.777 35.777 36.560 -0.783 RESID 193 (I): H 8.172 8.172 8.546 -0.374 RESID 194 (E): HA 4.063 4.063 4.049 0.014 RESID 194 (E): CA 60.461 60.461 59.316 1.145 RESID 194 (E): CB 29.036 29.036 29.222 -0.186 RESID 194 (E): H 8.673 8.673 7.950 0.723 RESID 195 (N): HA 4.562 4.562 4.755 -0.193 RESID 195 (N): CA 55.659 55.659 55.449 0.210 RESID 195 (N): CB 37.410 37.410 40.216 -2.806 RESID 195 (N): H 8.692 8.692 7.983 0.709 RESID 196 (V): HA 3.603 3.603 3.726 -0.123 RESID 196 (V): CA 67.544 67.544 66.216 1.328 RESID 196 (V): CB 31.517 31.517 32.192 -0.675 RESID 196 (V): H 7.775 7.775 7.769 0.006 RESID 197 (L): HA 4.012 4.012 4.608 -0.596 RESID 197 (L): CA 57.450 57.450 57.049 0.401 RESID 197 (L): CB 42.363 42.363 41.765 0.598 RESID 197 (L): H 8.167 8.167 8.190 -0.023 RESID 198 (K): HA 3.963 3.963 4.079 -0.116 RESID 198 (K): CA 58.050 58.050 59.160 -1.110 RESID 198 (K): CB 33.234 33.234 32.161 1.073 RESID 198 (K): H 8.043 8.043 7.489 0.554 RESID 199 (R): HA 3.622 3.622 3.703 -0.081 RESID 199 (R): CA 58.625 58.625 57.466 1.159 RESID 199 (R): CB 30.507 30.507 29.718 0.789 RESID 199 (R): H 7.119 7.119 7.421 -0.302 RESID 200 (Y): HA 4.439 4.439 4.411 0.028 RESID 200 (Y): CA 54.859 54.859 57.055 -2.196 RESID 200 (Y): CB 36.695 36.695 38.781 -2.086 RESID 200 (Y): H 7.276 7.276 7.093 0.183 RESID 201 (R): HA 4.269 4.269 4.547 -0.278 RESID 201 (R): CA 57.139 57.139 56.264 0.875 RESID 201 (R): CB 30.719 30.719 30.615 0.104 RESID 201 (R): H 7.878 7.878 8.660 -0.782 RESID 202 (N): HA 4.990 4.990 4.839 0.151 RESID 202 (N): CA 52.524 52.524 52.952 -0.428 RESID 202 (N): CB 38.719 38.719 39.743 -1.024 RESID 202 (N): H 8.543 8.543 8.207 0.336 RESID 203 (I): HA 4.105 4.105 4.254 -0.149 RESID 203 (I): CA 62.847 62.847 63.614 -0.767 RESID 203 (I): CB 41.096 41.096 38.170 2.926 RESID 203 (I): H 8.291 8.291 8.058 0.233 RESID 204 (N): HA 5.132 5.132 4.777 0.355 RESID 204 (N): CA 54.513 54.513 54.122 0.391 RESID 204 (N): CB 39.761 39.761 40.745 -0.984 RESID 204 (N): H 9.450 9.450 8.868 0.582 RESID 205 (A): HA 5.051 5.051 4.868 0.183 RESID 205 (A): CA 51.456 51.456 51.476 -0.020 RESID 205 (A): CB 21.904 21.904 21.558 0.346 RESID 205 (A): H 7.439 7.439 7.331 0.108 RESID 206 (V): HA 5.302 5.302 4.853 0.450 RESID 206 (V): CA 60.200 60.200 61.312 -1.112 RESID 206 (V): CB 34.559 34.559 33.133 1.427 RESID 206 (V): H 8.728 8.728 8.393 0.335 RESID 207 (V): HA 4.630 4.630 4.528 0.102 RESID 207 (V): CA 58.369 58.369 59.514 -1.145 RESID 207 (V): CB 33.700 33.700 32.397 1.304 RESID 207 (V): H 9.038 9.038 8.788 0.250 RESID 208 (P): HA 4.827 4.827 4.760 0.067 RESID 208 (P): CA 62.077 62.077 62.892 -0.815 RESID 208 (P): CB 32.734 32.734 32.729 0.005 RESID 209 (G): CA 47.753 47.753 45.659 2.094 RESID 209 (G): H 7.352 7.352 8.316 -0.964 RESID 210 (H): HA 4.493 4.493 4.907 -0.414 RESID 210 (H): CA 55.379 55.379 55.011 0.368 RESID 210 (H): CB 31.233 31.233 31.251 -0.018 RESID 210 (H): H 7.733 7.733 7.954 -0.221 RESID 211 (G): CA 43.749 43.749 45.785 -2.036 RESID 211 (G): H 9.424 9.424 8.172 1.252 RESID 212 (E): HA 4.250 4.250 4.418 -0.168 RESID 212 (E): CA 57.154 57.154 55.222 1.932 RESID 212 (E): CB 30.286 30.286 31.729 -1.443 RESID 212 (E): H 8.347 8.347 8.005 0.342 RESID 213 (V): HA 3.943 3.943 4.515 -0.572 RESID 213 (V): CA 64.058 64.058 62.890 1.168 RESID 213 (V): CB 32.179 32.179 31.857 0.322 RESID 213 (V): H 8.389 8.389 8.523 -0.134 RESID 214 (G): CA 45.688 45.688 45.456 0.232 RESID 214 (G): H 8.226 8.226 8.979 -0.753 RESID 215 (D): HA 4.913 4.913 4.683 0.230 RESID 215 (D): CA 52.726 52.726 53.141 -0.415 RESID 215 (D): CB 41.601 41.601 41.980 -0.379 RESID 215 (D): H 8.448 8.448 7.639 0.809 RESID 216 (K): HA 3.996 3.996 4.069 -0.073 RESID 216 (K): CA 59.964 59.964 58.857 1.107 RESID 216 (K): CB 32.526 32.526 32.435 0.090 RESID 216 (K): H 8.721 8.721 8.788 -0.067 RESID 217 (G): CA 47.213 47.213 46.965 0.248 RESID 217 (G): H 9.322 9.322 8.053 1.269 RESID 218 (L): HA 4.324 4.324 4.011 0.313 RESID 218 (L): CA 59.510 59.510 57.493 2.017 RESID 218 (L): CB 41.443 41.443 41.445 -0.002 RESID 218 (L): H 8.558 8.558 7.989 0.569 RESID 219 (L): HA 4.090 4.090 4.160 -0.070 RESID 219 (L): CA 59.777 59.777 57.696 2.081 RESID 219 (L): CB 40.352 40.352 40.607 -0.255 RESID 219 (L): H 8.046 8.046 7.845 0.201 RESID 220 (L): HA 4.113 4.113 3.943 0.170 RESID 220 (L): CA 57.987 57.987 57.798 0.189 RESID 220 (L): CB 40.157 40.157 41.333 -1.176 RESID 220 (L): H 7.055 7.055 7.558 -0.503 RESID 221 (H): HA 4.519 4.519 4.194 0.325 RESID 221 (H): CA 58.962 58.962 59.993 -1.031 RESID 221 (H): CB 30.178 30.178 30.005 0.173 RESID 221 (H): H 8.837 8.837 8.312 0.525 RESID 222 (T): HA 4.479 4.479 3.636 0.843 RESID 222 (T): CA 68.781 68.781 66.900 1.881 RESID 222 (T): CB 68.705 68.705 68.572 0.133 RESID 222 (T): H 7.730 7.730 8.153 -0.423 RESID 223 (L): HA 3.943 3.943 3.739 0.204 RESID 223 (L): CA 58.362 58.362 59.069 -0.707 RESID 223 (L): CB 41.393 41.393 41.302 0.091 RESID 223 (L): H 7.548 7.548 7.361 0.187 RESID 224 (D): HA 4.376 4.376 4.277 0.099 RESID 224 (D): CA 57.584 57.584 56.944 0.640 RESID 224 (D): CB 40.297 40.297 40.466 -0.169 RESID 224 (D): H 7.728 7.728 7.990 -0.262 RESID 225 (L): HA 3.987 3.987 4.060 -0.073 RESID 225 (L): CA 56.306 56.306 56.916 -0.610 RESID 225 (L): CB 42.213 42.213 41.769 0.444 RESID 225 (L): H 7.474 7.474 7.241 0.233 RESID 226 (L): HA 4.044 4.044 4.069 -0.025 RESID 226 (L): CA 55.298 55.298 56.352 -1.054 RESID 226 (L): CB 43.788 43.788 41.880 1.908 RESID 226 (L): H 7.090 7.090 7.099 -0.009 N HA C CA CB H RESID 4 (V): ----- 0.378 ----- -0.789 ----- -0.200 RESID 5 (E): ----- -0.266 ----- 0.495 -0.047 ----- RESID 6 (K): ----- 0.435 ----- -0.809 1.212 -0.336 RESID 7 (T): ----- -0.307 ----- 1.729 0.652 -0.079 RESID 8 (V): ----- 0.739 ----- -0.653 -0.639 -0.193 RESID 9 (I): ----- 0.101 ----- 0.353 1.700 0.669 RESID 10 (K): ----- 0.593 ----- -0.172 0.847 0.365 RESID 11 (N): ----- 0.033 ----- -1.122 -2.518 0.323 RESID 12 (E): ----- -0.052 ----- 1.586 -0.025 0.233 RESID 13 (T): ----- 0.054 ----- -1.663 -0.329 -0.656 RESID 14 (G): ----- ----- ----- 1.048 ----- -0.662 RESID 15 (T): ----- 0.073 ----- -1.621 0.748 0.051 RESID 16 (I): ----- 0.025 ----- 1.411 0.326 -0.005 RESID 17 (S): ----- 0.307 ----- -1.562 0.873 0.873 RESID 18 (I): ----- 0.739 ----- -0.132 -2.006 0.685 RESID 19 (S): ----- 0.857 ----- -1.370 0.798 0.840 RESID 20 (Q): ----- 0.737 ----- 2.640 0.733 0.743 RESID 21 (L): ----- 0.185 ----- 1.183 -0.172 0.421 RESID 22 (N): ----- -0.342 ----- 0.337 -1.512 0.180 RESID 23 (K): ----- 0.002 ----- 1.683 0.159 ----- RESID 24 (N): ----- 0.620 ----- -0.237 3.265 -0.138 RESID 25 (V): ----- 0.441 ----- 0.642 0.363 -0.432 RESID 26 (W): ----- 0.021 ----- -0.209 -2.643 0.328 RESID 27 (V): ----- 0.247 ----- 1.183 0.885 1.189 RESID 28 (H): ----- 0.280 ----- 0.011 1.260 -0.152 RESID 29 (T): ----- 0.883 ----- 0.027 2.087 0.658 RESID 30 (E): ----- 0.434 ----- 0.986 ----- 0.514 RESID 31 (L): ----- -0.138 ----- -0.547 -3.386 0.638 RESID 32 (G): ----- ----- ----- -1.467 ----- 0.561 RESID 33 (S): ----- 0.886 ----- -2.237 0.680 -0.880 RESID 34 (F): ----- 0.238 ----- 1.036 1.689 0.227 RESID 35 (N): ----- -0.269 ----- 0.229 -0.793 ----- RESID 36 (G): ----- ----- ----- 0.603 ----- 0.213 RESID 37 (E): ----- 0.124 ----- -0.334 0.169 0.308 RESID 38 (A): ----- 0.719 ----- -1.915 -0.211 -0.181 RESID 39 (V): ----- 0.289 ----- 0.184 0.651 0.651 RESID 40 (P): ----- 0.455 ----- -0.044 -0.276 ----- RESID 41 (S): ----- -0.128 ----- 1.760 0.021 0.165 RESID 42 (N): ----- 1.486 ----- -1.575 3.441 0.011 RESID 43 (G): ----- ----- ----- 0.186 ----- 0.653 RESID 44 (L): ----- 0.835 ----- -2.433 2.221 1.353 RESID 45 (V): ----- -0.549 ----- 2.103 -0.398 1.147 RESID 46 (L): ----- 0.209 ----- -0.332 0.122 1.110 RESID 47 (N): ----- 0.287 ----- 0.358 0.826 0.852 RESID 48 (T): ----- 1.074 ----- -2.729 2.198 0.003 RESID 49 (S): ----- -0.320 ----- 2.364 0.503 ----- RESID 50 (K): ----- 0.172 ----- -0.557 -0.277 0.825 RESID 51 (G): ----- ----- ----- 0.161 ----- -0.274 RESID 52 (L): ----- 0.706 ----- -1.979 1.671 1.031 RESID 53 (V): ----- 0.293 ----- -1.036 -0.894 0.982 RESID 54 (L): ----- 0.532 ----- -0.707 0.092 -0.267 RESID 55 (V): ----- 0.536 ----- -0.522 -0.708 0.666 RESID 56 (D): ----- -0.085 ----- 5.499 -0.055 1.682 RESID 57 (S): ----- -0.045 ----- -4.456 2.011 0.169 RESID 58 (S): ----- -0.383 ----- 0.076 -0.478 -0.639 RESID 59 (W): ----- -0.663 ----- -1.418 0.777 -1.170 RESID 60 (D): ----- -0.522 ----- -0.966 -0.804 -0.462 RESID 61 (D): ----- 0.328 ----- 1.376 1.546 0.253 RESID 62 (K): ----- -0.032 ----- 1.581 -0.286 -0.127 RESID 63 (L): ----- -0.294 ----- 0.578 1.196 1.961 RESID 64 (T): ----- 0.294 ----- 1.687 -0.003 -0.838 RESID 65 (K): ----- -0.258 ----- 1.200 0.096 0.971 RESID 66 (E): ----- -0.152 ----- 1.966 -0.313 -0.128 RESID 67 (L): ----- -0.106 ----- 1.361 -0.679 1.103 RESID 68 (I): ----- -0.260 ----- 0.298 0.028 0.104 RESID 69 (E): ----- -0.063 ----- ----- ----- 0.513 RESID 70 (M): ----- -0.239 ----- 1.734 0.312 1.134 RESID 71 (V): ----- 0.295 ----- -0.286 -0.325 1.166 RESID 72 (E): ----- 0.027 ----- 3.637 0.903 1.126 RESID 73 (K): ----- -0.260 ----- 1.696 -1.573 -0.260 RESID 74 (K): ----- -0.341 ----- 1.020 -1.025 ----- RESID 75 (F): ----- -0.025 ----- 2.002 0.851 0.872 RESID 76 (Q): ----- 0.037 ----- -0.194 -0.210 -0.468 RESID 77 (K): ----- 0.081 ----- 0.289 0.862 -0.630 RESID 78 (R): ----- -0.203 ----- -0.181 -0.329 -0.167 RESID 79 (V): ----- 0.392 ----- -0.335 -1.117 1.008 RESID 80 (T): ----- -0.021 ----- 1.996 -0.455 0.561 RESID 81 (D): ----- 0.650 ----- -1.239 2.517 -0.340 RESID 82 (V): ----- 0.732 ----- -1.751 2.314 0.454 RESID 83 (I): ----- 0.363 ----- -1.108 2.390 0.114 RESID 84 (I): ----- 0.587 ----- -0.531 -1.281 0.156 RESID 85 (T): ----- 0.136 ----- 0.380 0.005 2.363 RESID 86 (H): ----- -0.678 ----- 4.965 -4.256 -0.055 RESID 87 (A): ----- 0.134 ----- -0.442 -0.782 -0.477 RESID 88 (H): ----- 0.745 ----- -2.457 1.191 -1.358 RESID 89 (A): ----- -0.540 ----- 0.442 0.665 0.073 RESID 90 (D): ----- -1.498 ----- 2.383 -3.505 -0.271 RESID 91 (R): ----- -0.527 ----- -2.412 ----- -1.129 RESID 92 (I): ----- -0.651 ----- 0.586 5.676 -0.624 RESID 93 (G): ----- ----- ----- -0.385 ----- 0.569 RESID 94 (G): ----- ----- ----- 0.948 ----- -0.553 RESID 95 (I): ----- 0.249 ----- -0.576 -0.195 -0.042 RESID 96 (K): ----- -0.147 ----- 2.598 -0.120 0.824 RESID 97 (T): ----- -0.274 ----- 1.981 -0.859 0.209 RESID 98 (L): ----- -0.158 ----- 0.051 -2.161 -0.514 RESID 99 (K): ----- -0.215 ----- 3.175 0.144 0.880 RESID 100 (E): ----- -0.313 ----- 1.807 -1.692 0.576 RESID 101 (R): ----- -0.150 ----- 0.330 0.757 -0.112 RESID 102 (G): ----- ----- ----- 1.390 ----- -0.255 RESID 103 (I): ----- -0.577 ----- 0.438 -0.567 0.438 RESID 104 (K): ----- -0.414 ----- 2.899 -0.457 -0.944 RESID 105 (A): ----- 0.279 ----- -1.051 -0.887 -0.039 RESID 106 (H): ----- 0.692 ----- -1.249 -0.819 1.382 RESID 107 (S): ----- 0.252 ----- 1.196 1.869 0.319 RESID 108 (T): ----- 0.404 ----- 1.402 0.152 2.028 RESID 109 (A): ----- 0.147 ----- 0.241 -0.625 0.412 RESID 110 (L): ----- 0.257 ----- 0.494 0.157 0.223 RESID 111 (T): ----- -0.058 ----- 0.165 -0.978 0.606 RESID 112 (A): ----- -0.151 ----- 1.161 -0.758 -0.341 RESID 113 (E): ----- 0.023 ----- -0.087 0.104 0.276 RESID 114 (L): ----- -0.080 ----- 0.820 -0.672 1.010 RESID 115 (A): ----- 0.067 ----- 0.827 0.249 1.331 RESID 116 (K): ----- 0.314 ----- 0.557 0.467 -0.149 RESID 117 (K): ----- ----- ----- ----- 0.226 0.491 RESID 118 (N): ----- 0.162 ----- -1.089 -1.109 -0.176 RESID 119 (G): ----- ----- ----- 1.167 ----- -0.088 RESID 120 (Y): ----- 0.512 ----- -1.370 1.660 1.055 RESID 121 (E): ----- -0.210 ----- 0.958 0.068 -0.927 RESID 122 (E): ----- 0.245 ----- -1.100 2.244 0.033 RESID 123 (P): ----- 0.293 ----- -0.820 -1.551 ----- RESID 124 (L): ----- -0.035 ----- 1.554 2.364 0.560 RESID 125 (G): ----- ----- ----- 1.420 ----- -0.646 RESID 126 (D): ----- -0.269 ----- 0.379 -1.717 1.811 RESID 127 (L): ----- -0.259 ----- 1.183 -4.001 0.869 RESID 128 (Q): ----- -0.138 ----- -0.899 -0.392 -0.363 RESID 129 (T): ----- 0.399 ----- 3.467 -1.298 -0.133 RESID 130 (V): ----- 1.000 ----- 0.274 -0.493 0.023 RESID 131 (T): ----- 0.139 ----- 0.737 -0.258 -0.382 RESID 132 (N): ----- 0.288 ----- 0.142 2.226 0.379 RESID 133 (L): ----- 0.112 ----- -0.387 2.601 0.677 RESID 134 (K): ----- 0.033 ----- 0.851 -0.124 0.471 RESID 135 (F): ----- 0.079 ----- -1.423 1.363 0.779 RESID 136 (G): ----- ----- ----- 2.818 ----- 0.653 RESID 137 (N): ----- 0.294 ----- -0.900 0.125 ----- RESID 138 (M): ----- 0.404 ----- -0.117 -1.277 0.488 RESID 139 (K): ----- 0.042 ----- 0.745 1.842 -0.562 RESID 140 (V): ----- 0.016 ----- 0.756 0.877 -0.057 RESID 141 (E): ----- 0.569 ----- -0.868 0.251 0.289 RESID 142 (T): ----- 0.876 ----- -1.690 -0.883 1.069 RESID 143 (F): ----- 1.274 ----- -3.489 0.336 ----- RESID 144 (Y): ----- 0.326 ----- -0.194 -0.660 0.804 RESID 145 (P): ----- -0.450 ----- -1.048 -0.231 ----- RESID 146 (G): ----- ----- ----- -0.941 ----- ----- RESID 147 (K): ----- -0.355 ----- 0.436 1.404 -0.209 RESID 148 (G): ----- ----- ----- 1.586 ----- -0.021 RESID 149 (H): ----- -0.676 ----- 1.114 -2.897 -0.948 RESID 150 (T): ----- -0.017 ----- 0.334 1.207 0.425 RESID 151 (E): ----- -0.457 ----- -0.846 0.808 0.629 RESID 152 (D): ----- -0.143 ----- 1.496 2.093 1.515 RESID 153 (N): ----- -0.103 ----- 1.123 -1.136 -1.198 RESID 154 (I): ----- 0.757 ----- 0.287 0.445 0.463 RESID 155 (V): ----- 0.527 ----- -0.499 -1.371 0.404 RESID 156 (V): ----- 0.814 ----- -1.120 2.238 0.004 RESID 157 (W): ----- 0.568 ----- -0.706 0.434 0.889 RESID 158 (L): ----- 0.372 ----- -0.822 -1.676 1.244 RESID 159 (P): ----- -0.685 ----- 0.422 2.102 ----- RESID 160 (Q): ----- -0.072 ----- 1.096 -1.820 0.465 RESID 161 (Y): ----- 0.153 ----- -1.874 2.694 ----- RESID 162 (N): ----- -0.360 ----- 0.654 -0.830 -0.378 RESID 163 (I): ----- 0.346 ----- -0.368 3.454 -1.242 RESID 164 (L): ----- 0.333 ----- -0.709 2.309 0.906 RESID 165 (V): ----- -0.374 ----- 0.993 -0.564 1.344 RESID 166 (G): ----- ----- ----- -0.272 ----- 0.044 RESID 167 (G): ----- ----- ----- 0.463 ----- 0.129 RESID 168 (C): ----- 0.197 ----- 1.776 3.540 -0.343 RESID 169 (L): ----- -0.477 ----- -1.547 1.606 -1.370 RESID 170 (V): ----- 0.309 ----- -1.097 1.520 0.221 RESID 171 (K): ----- 0.129 ----- -2.480 -2.599 0.180 RESID 172 (S): ----- 0.118 ----- -0.625 0.230 -0.440 RESID 173 (T): ----- -0.568 ----- -0.018 -0.472 -0.562 RESID 174 (S): ----- 0.071 ----- 0.117 0.145 0.236 RESID 175 (A): ----- 0.267 ----- -0.405 0.007 0.535 RESID 176 (K): ----- 0.087 ----- -2.384 -0.929 0.338 RESID 177 (D): ----- 0.043 ----- -0.450 -0.598 0.203 RESID 178 (L): ----- -0.127 ----- -0.772 -0.053 -0.138 RESID 179 (G): ----- ----- ----- 0.846 ----- 1.012 RESID 180 (N): ----- 0.085 ----- 0.277 -1.164 0.253 RESID 181 (V): ----- 0.134 ----- -0.753 -0.189 0.290 RESID 182 (A): ----- 0.108 ----- 1.320 -0.469 0.218 RESID 183 (D): ----- 0.218 ----- -0.418 1.350 -0.183 RESID 184 (A): ----- -0.030 ----- 0.046 0.234 -0.120 RESID 185 (Y): ----- -0.186 ----- -0.810 0.688 0.046 RESID 186 (V): ----- 0.140 ----- 1.004 -0.131 0.102 RESID 187 (N): ----- 0.208 ----- -0.122 -0.471 0.161 RESID 188 (E): ----- 0.151 ----- -0.041 1.468 0.263 RESID 189 (W): ----- 0.263 ----- -1.181 1.267 -0.718 RESID 190 (S): ----- -0.069 ----- -0.134 -0.155 0.187 RESID 191 (T): ----- -0.165 ----- 0.242 -0.010 0.156 RESID 192 (S): ----- 0.053 ----- 0.070 -0.976 0.533 RESID 193 (I): ----- -0.064 ----- 0.619 -0.783 -0.374 RESID 194 (E): ----- 0.014 ----- 1.145 -0.186 0.723 RESID 195 (N): ----- -0.193 ----- 0.210 -2.806 0.709 RESID 196 (V): ----- -0.123 ----- 1.328 -0.675 0.006 RESID 197 (L): ----- -0.596 ----- 0.401 0.598 -0.023 RESID 198 (K): ----- -0.116 ----- -1.110 1.073 0.554 RESID 199 (R): ----- -0.081 ----- 1.159 0.789 -0.302 RESID 200 (Y): ----- 0.028 ----- -2.196 -2.086 0.183 RESID 201 (R): ----- -0.278 ----- 0.875 0.104 -0.782 RESID 202 (N): ----- 0.151 ----- -0.428 -1.024 0.336 RESID 203 (I): ----- -0.149 ----- -0.767 2.926 0.233 RESID 204 (N): ----- 0.355 ----- 0.391 -0.984 0.582 RESID 205 (A): ----- 0.183 ----- -0.020 0.346 0.108 RESID 206 (V): ----- 0.450 ----- -1.112 1.427 0.335 RESID 207 (V): ----- 0.102 ----- -1.145 1.304 0.250 RESID 208 (P): ----- 0.067 ----- -0.815 0.005 ----- RESID 209 (G): ----- ----- ----- 2.094 ----- -0.964 RESID 210 (H): ----- -0.414 ----- 0.368 -0.018 -0.221 RESID 211 (G): ----- ----- ----- -2.036 ----- 1.252 RESID 212 (E): ----- -0.168 ----- 1.932 -1.443 0.342 RESID 213 (V): ----- -0.572 ----- 1.168 0.322 -0.134 RESID 214 (G): ----- ----- ----- 0.232 ----- -0.753 RESID 215 (D): ----- 0.230 ----- -0.415 -0.379 0.809 RESID 216 (K): ----- -0.073 ----- 1.107 0.090 -0.067 RESID 217 (G): ----- ----- ----- 0.248 ----- 1.269 RESID 218 (L): ----- 0.313 ----- 2.017 -0.002 0.569 RESID 219 (L): ----- -0.070 ----- 2.081 -0.255 0.201 RESID 220 (L): ----- 0.170 ----- 0.189 -1.176 -0.503 RESID 221 (H): ----- 0.325 ----- -1.031 0.173 0.525 RESID 222 (T): ----- 0.843 ----- 1.881 0.133 -0.423 RESID 223 (L): ----- 0.204 ----- -0.707 0.091 0.187 RESID 224 (D): ----- 0.099 ----- 0.640 -0.169 -0.262 RESID 225 (L): ----- -0.073 ----- -0.610 0.444 0.233 RESID 226 (L): ----- -0.025 ----- -1.054 1.908 -0.009 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 243 Average Difference: -0.082 +/- 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: 1.382 ppm Count: 222 Average Difference: -0.163 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 199 Average Difference: -0.136 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 210 Average Difference: -0.225 +/- 0.651 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.655 -0.250 RESID 3 (K): CA 56.151 56.151 55.649 0.502 RESID 3 (K): H 8.477 8.477 8.414 0.063 RESID 4 (V): HA 4.189 4.189 4.250 -0.061 RESID 4 (V): CA 62.161 62.161 62.635 -0.473 RESID 4 (V): H 8.249 8.249 8.387 -0.138 RESID 5 (E): HA 4.400 4.400 4.150 0.250 RESID 5 (E): CA 56.208 56.208 57.418 -1.210 RESID 5 (E): CB 30.651 30.651 29.758 0.893 RESID 6 (K): HA 4.461 4.461 4.523 -0.062 RESID 6 (K): CA 56.066 56.066 55.943 0.123 RESID 6 (K): CB 33.256 33.256 34.543 -1.287 RESID 6 (K): H 8.391 8.391 8.012 0.379 RESID 7 (T): HA 4.325 4.325 4.831 -0.506 RESID 7 (T): CA 63.394 63.394 61.171 2.223 RESID 7 (T): CB 69.625 69.625 70.945 -1.320 RESID 7 (T): H 8.378 8.378 8.082 0.296 RESID 8 (V): HA 5.177 5.177 3.973 1.204 RESID 8 (V): CA 61.341 61.341 62.904 -1.563 RESID 8 (V): CB 34.907 34.907 31.885 3.022 RESID 8 (V): H 8.160 8.160 8.520 -0.360 RESID 9 (I): HA 4.512 4.512 4.345 0.167 RESID 9 (I): CA 60.353 60.353 60.042 0.311 RESID 9 (I): CB 40.270 40.270 38.378 1.892 RESID 9 (I): H 9.317 9.317 8.371 0.946 RESID 10 (K): HA 5.603 5.603 5.032 0.571 RESID 10 (K): CA 54.527 54.527 54.752 -0.224 RESID 10 (K): CB 37.068 37.068 36.300 0.768 RESID 10 (K): H 8.585 8.585 8.194 0.391 RESID 11 (N): HA 4.827 4.827 4.831 -0.004 RESID 11 (N): CA 51.781 51.781 53.043 -1.262 RESID 11 (N): CB 37.655 37.655 40.194 -2.539 RESID 11 (N): H 8.480 8.480 8.308 0.172 RESID 12 (E): HA 4.097 4.097 4.117 -0.020 RESID 12 (E): CA 60.285 60.285 58.787 1.498 RESID 12 (E): CB 29.696 29.696 29.770 -0.074 RESID 12 (E): H 8.954 8.954 8.766 0.188 RESID 13 (T): HA 4.349 4.349 4.322 0.027 RESID 13 (T): CA 61.505 61.505 62.998 -1.493 RESID 13 (T): CB 69.555 69.555 70.063 -0.508 RESID 13 (T): H 7.458 7.458 8.080 -0.622 RESID 14 (G): CA 46.221 46.221 45.120 1.101 RESID 14 (G): H 7.697 7.697 8.225 -0.528 RESID 15 (T): HA 4.224 4.224 4.113 0.111 RESID 15 (T): CA 63.060 63.060 64.825 -1.765 RESID 15 (T): CB 70.027 70.027 69.217 0.810 RESID 15 (T): H 8.184 8.184 7.884 0.300 RESID 16 (I): HA 5.043 5.043 5.147 -0.104 RESID 16 (I): CA 61.327 61.327 59.425 1.903 RESID 16 (I): CB 41.857 41.857 42.249 -0.393 RESID 16 (I): H 7.896 7.896 7.699 0.197 RESID 17 (S): HA 5.620 5.620 5.332 0.288 RESID 17 (S): CA 56.386 56.386 57.958 -1.572 RESID 17 (S): CB 66.695 66.695 65.919 0.776 RESID 17 (S): H 9.189 9.189 8.500 0.689 RESID 18 (I): HA 5.915 5.915 5.192 0.723 RESID 18 (I): CA 59.398 59.398 59.393 0.005 RESID 18 (I): CB 40.734 40.734 42.509 -1.775 RESID 18 (I): H 9.456 9.456 8.829 0.627 RESID 19 (S): HA 5.696 5.696 4.394 1.302 RESID 19 (S): CA 56.332 56.332 57.682 -1.350 RESID 19 (S): CB 65.676 65.676 65.240 0.436 RESID 19 (S): H 9.407 9.407 8.680 0.727 RESID 20 (Q): HA 2.930 2.930 2.127 0.803 RESID 20 (Q): CA 58.384 58.384 55.878 2.506 RESID 20 (Q): CB 29.037 29.037 28.145 0.892 RESID 20 (Q): H 8.378 8.378 7.968 0.410 RESID 21 (L): HA 4.521 4.521 4.378 0.143 RESID 21 (L): CA 56.288 56.288 55.212 1.076 RESID 21 (L): CB 42.822 42.822 43.327 -0.505 RESID 21 (L): H 8.653 8.653 8.469 0.184 RESID 22 (N): HA 4.484 4.484 4.732 -0.248 RESID 22 (N): CA 52.416 52.416 52.954 -0.538 RESID 22 (N): CB 39.386 39.386 39.258 0.128 RESID 22 (N): H 8.300 8.300 8.014 0.286 RESID 23 (K): HA 3.998 3.998 4.030 -0.032 RESID 23 (K): CA 60.115 60.115 60.221 -0.105 RESID 23 (K): CB 32.364 32.364 31.130 1.234 RESID 24 (N): HA 5.214 5.214 4.784 0.430 RESID 24 (N): CA 54.183 54.183 54.294 -0.112 RESID 24 (N): CB 40.607 40.607 38.954 1.653 RESID 24 (N): H 8.401 8.401 8.258 0.143 RESID 25 (V): HA 4.889 4.889 4.433 0.456 RESID 25 (V): CA 62.557 62.557 62.385 0.172 RESID 25 (V): CB 33.866 33.866 30.845 3.021 RESID 25 (V): H 7.683 7.683 7.057 0.626 RESID 26 (W): HA 5.391 5.391 5.331 0.060 RESID 26 (W): CA 55.442 55.442 55.622 -0.180 RESID 26 (W): CB 31.048 31.048 33.764 -2.716 RESID 26 (W): H 9.543 9.543 9.248 0.295 RESID 27 (V): HA 4.849 4.849 4.588 0.261 RESID 27 (V): CA 61.778 61.778 61.130 0.648 RESID 27 (V): CB 34.214 34.214 33.284 0.930 RESID 27 (V): H 9.990 9.990 8.713 1.277 RESID 28 (H): HA 5.792 5.792 5.546 0.246 RESID 28 (H): CA 53.735 53.735 53.817 -0.082 RESID 28 (H): CB 32.822 32.822 31.484 1.338 RESID 28 (H): H 8.539 8.539 8.743 -0.204 RESID 29 (T): HA 6.150 6.150 5.291 0.859 RESID 29 (T): CA 61.191 61.191 61.137 0.054 RESID 29 (T): CB 72.886 72.886 70.828 2.058 RESID 29 (T): H 9.426 9.426 8.965 0.461 RESID 30 (E): HA 6.002 6.002 5.650 0.352 RESID 30 (E): CA 54.716 54.716 53.739 0.978 RESID 30 (E): H 8.932 8.932 8.554 0.378 RESID 31 (L): HA 4.670 4.670 4.750 -0.080 RESID 31 (L): CA 53.856 53.856 54.810 -0.954 RESID 31 (L): CB 42.507 42.507 46.211 -3.704 RESID 31 (L): H 8.724 8.724 8.141 0.583 RESID 32 (G): CA 42.653 42.653 44.563 -1.911 RESID 32 (G): H 8.197 8.197 7.554 0.643 RESID 33 (S): HA 4.927 4.927 4.333 0.594 RESID 33 (S): CA 56.653 56.653 58.695 -2.042 RESID 33 (S): CB 63.986 63.986 63.610 0.376 RESID 33 (S): H 7.519 7.519 8.323 -0.804 RESID 34 (F): HA 4.730 4.730 4.742 -0.012 RESID 34 (F): CA 57.640 57.640 58.698 -1.058 RESID 34 (F): CB 41.378 41.378 39.526 1.851 RESID 34 (F): H 8.754 8.754 8.444 0.310 RESID 35 (N): HA 4.270 4.270 4.596 -0.326 RESID 35 (N): CA 53.816 53.816 53.393 0.423 RESID 35 (N): CB 37.514 37.514 39.208 -1.694 RESID 36 (G): CA 45.483 45.483 44.924 0.559 RESID 36 (G): H 8.494 8.494 7.953 0.541 RESID 37 (E): HA 4.624 4.624 4.525 0.099 RESID 37 (E): CA 54.568 54.568 54.679 -0.111 RESID 37 (E): CB 32.392 32.392 31.936 0.456 RESID 37 (E): H 7.754 7.754 7.835 -0.081 RESID 38 (A): HA 4.914 4.914 4.567 0.347 RESID 38 (A): CA 51.302 51.302 51.570 -0.268 RESID 38 (A): CB 19.199 19.199 19.028 0.171 RESID 38 (A): H 8.453 8.453 8.572 -0.119 RESID 39 (V): HA 4.789 4.789 4.512 0.277 RESID 39 (V): CA 58.905 58.905 58.863 0.042 RESID 39 (V): CB 34.860 34.860 33.843 1.017 RESID 39 (V): H 8.447 8.447 8.011 0.436 RESID 40 (P): HA 5.799 5.799 5.271 0.528 RESID 40 (P): CA 62.313 62.313 62.456 -0.143 RESID 40 (P): CB 32.383 32.383 32.576 -0.193 RESID 41 (S): HA 4.786 4.786 4.899 -0.113 RESID 41 (S): CA 57.995 57.995 56.193 1.802 RESID 41 (S): CB 65.219 65.219 65.714 -0.495 RESID 41 (S): H 9.150 9.150 8.900 0.250 RESID 42 (N): HA 6.324 6.324 4.958 1.366 RESID 42 (N): CA 51.229 51.229 52.388 -1.159 RESID 42 (N): CB 42.875 42.875 41.127 1.748 RESID 42 (N): H 8.497 8.497 8.499 -0.002 RESID 43 (G): CA 44.119 44.119 44.011 0.108 RESID 43 (G): H 8.680 8.680 8.116 0.564 RESID 44 (L): HA 5.738 5.738 4.958 0.780 RESID 44 (L): CA 53.088 53.088 55.493 -2.405 RESID 44 (L): CB 49.706 49.706 47.423 2.283 RESID 44 (L): H 9.087 9.087 7.934 1.153 RESID 45 (V): HA 4.574 4.574 5.126 -0.552 RESID 45 (V): CA 62.195 62.195 60.055 2.140 RESID 45 (V): CB 34.244 34.244 34.628 -0.384 RESID 45 (V): H 10.055 10.055 8.998 1.057 RESID 46 (L): HA 5.150 5.150 4.800 0.350 RESID 46 (L): CA 52.895 52.895 53.657 -0.762 RESID 46 (L): CB 42.210 42.210 42.660 -0.450 RESID 46 (L): H 9.551 9.551 8.752 0.799 RESID 47 (N): HA 4.692 4.692 4.334 0.358 RESID 47 (N): CA 52.184 52.184 50.675 1.509 RESID 47 (N): CB 37.987 37.987 37.464 0.523 RESID 47 (N): H 8.851 8.851 8.464 0.387 RESID 48 (T): HA 5.213 5.213 4.101 1.112 RESID 48 (T): CA 60.090 60.090 62.292 -2.202 RESID 48 (T): CB 71.958 71.958 69.501 2.457 RESID 48 (T): H 7.355 7.355 7.308 0.047 RESID 49 (S): HA 4.309 4.309 4.589 -0.280 RESID 49 (S): CA 60.304 60.304 57.898 2.406 RESID 49 (S): CB 62.910 62.910 62.469 0.440 RESID 50 (K): HA 4.717 4.717 4.521 0.196 RESID 50 (K): CA 54.915 54.915 55.472 -0.557 RESID 50 (K): CB 33.337 33.337 34.071 -0.734 RESID 50 (K): H 8.146 8.146 7.300 0.846 RESID 51 (G): CA 44.595 44.595 44.470 0.125 RESID 51 (G): H 7.324 7.324 7.459 -0.135 RESID 52 (L): HA 5.201 5.201 4.479 0.722 RESID 52 (L): CA 53.686 53.686 55.597 -1.911 RESID 52 (L): CB 44.123 44.123 42.614 1.510 RESID 52 (L): H 9.021 9.021 8.110 0.911 RESID 53 (V): HA 4.881 4.881 4.553 0.328 RESID 53 (V): CA 59.764 59.764 60.836 -1.072 RESID 53 (V): CB 34.605 34.605 35.709 -1.104 RESID 53 (V): H 8.604 8.604 7.701 0.903 RESID 54 (L): HA 5.663 5.663 5.095 0.568 RESID 54 (L): CA 52.640 52.640 53.226 -0.586 RESID 54 (L): CB 43.750 43.750 44.118 -0.368 RESID 54 (L): H 8.580 8.580 8.921 -0.341 RESID 55 (V): HA 4.390 4.390 3.890 0.500 RESID 55 (V): CA 64.123 64.123 63.666 0.457 RESID 55 (V): CB 31.141 31.141 31.346 -0.205 RESID 55 (V): H 9.383 9.383 8.709 0.674 RESID 56 (D): HA 4.671 4.671 4.793 -0.122 RESID 56 (D): CA 58.477 58.477 53.044 5.433 RESID 56 (D): CB 41.676 41.676 41.794 -0.118 RESID 56 (D): H 9.295 9.295 7.567 1.728 RESID 57 (S): HA 4.403 4.403 4.542 -0.139 RESID 57 (S): CA 55.002 55.002 59.324 -4.322 RESID 57 (S): CB 65.986 65.986 64.133 1.853 RESID 57 (S): H 8.292 8.292 8.038 0.254 RESID 58 (S): HA 4.451 4.451 5.003 -0.552 RESID 58 (S): CA 57.535 57.535 56.655 0.880 RESID 58 (S): CB 64.055 64.055 64.504 -0.449 RESID 58 (S): H 7.694 7.694 8.346 -0.652 RESID 59 (W): HA 4.256 4.256 4.902 -0.646 RESID 59 (W): CA 58.455 58.455 60.183 -1.728 RESID 59 (W): CB 31.091 31.091 30.483 0.608 RESID 59 (W): H 7.501 7.501 8.684 -1.183 RESID 60 (D): HA 4.609 4.609 5.062 -0.453 RESID 60 (D): CA 52.535 52.535 53.529 -0.994 RESID 60 (D): CB 42.808 42.808 43.709 -0.901 RESID 60 (D): H 7.353 7.353 7.819 -0.466 RESID 61 (D): HA 4.589 4.589 4.405 0.184 RESID 61 (D): CA 59.208 59.208 57.478 1.730 RESID 61 (D): CB 42.248 42.248 40.871 1.377 RESID 61 (D): H 8.815 8.815 8.710 0.105 RESID 62 (K): HA 4.097 4.097 4.195 -0.098 RESID 62 (K): CA 60.055 60.055 58.464 1.591 RESID 62 (K): CB 32.142 32.142 32.386 -0.244 RESID 62 (K): H 8.207 8.207 8.261 -0.054 RESID 63 (L): HA 4.212 4.212 4.336 -0.124 RESID 63 (L): CA 57.786 57.786 57.208 0.578 RESID 63 (L): CB 43.917 43.917 42.847 1.070 RESID 63 (L): H 9.540 9.540 7.292 2.248 RESID 64 (T): HA 4.240 4.240 3.922 0.318 RESID 64 (T): CA 67.679 67.679 66.488 1.191 RESID 64 (T): CB 68.510 68.510 68.423 0.087 RESID 64 (T): H 7.694 7.694 8.310 -0.616 RESID 65 (K): HA 3.685 3.685 4.024 -0.339 RESID 65 (K): CA 61.029 61.029 59.508 1.521 RESID 65 (K): CB 32.490 32.490 32.277 0.213 RESID 65 (K): H 8.611 8.611 7.630 0.981 RESID 66 (E): HA 4.056 4.056 4.240 -0.184 RESID 66 (E): CA 59.828 59.828 57.343 2.485 RESID 66 (E): CB 29.380 29.380 29.951 -0.571 RESID 66 (E): H 7.582 7.582 7.722 -0.140 RESID 67 (L): HA 4.041 4.041 4.317 -0.276 RESID 67 (L): CA 58.644 58.644 56.291 2.353 RESID 67 (L): CB 41.629 41.629 43.310 -1.681 RESID 67 (L): H 8.488 8.488 7.509 0.979 RESID 68 (I): HA 3.440 3.440 3.762 -0.322 RESID 68 (I): CA 65.421 65.421 64.586 0.835 RESID 68 (I): CB 37.573 37.573 37.413 0.160 RESID 68 (I): H 8.301 8.301 8.173 0.128 RESID 69 (E): HA 4.051 4.051 4.255 -0.204 RESID 69 (E): H 8.322 8.322 8.254 0.068 RESID 70 (M): HA 4.058 4.058 4.519 -0.461 RESID 70 (M): CA 59.758 59.758 58.327 1.431 RESID 70 (M): CB 33.781 33.781 33.973 -0.192 RESID 70 (M): H 8.430 8.430 7.362 1.068 RESID 71 (V): HA 4.015 4.015 3.810 0.205 RESID 71 (V): CA 65.416 65.416 65.441 -0.025 RESID 71 (V): CB 30.979 30.979 31.225 -0.246 RESID 71 (V): H 8.478 8.478 7.342 1.136 RESID 72 (E): HA 4.522 4.522 4.554 -0.032 RESID 72 (E): CA 60.104 60.104 56.310 3.794 RESID 72 (E): CB 28.779 28.779 27.796 0.983 RESID 72 (E): H 8.827 8.827 7.684 1.143 RESID 73 (K): HA 4.115 4.115 4.386 -0.271 RESID 73 (K): CA 58.927 58.927 57.419 1.508 RESID 73 (K): CB 32.395 32.395 34.120 -1.725 RESID 73 (K): H 7.682 7.682 7.894 -0.212 RESID 74 (K): HA 3.933 3.933 4.253 -0.320 RESID 74 (K): CA 58.415 58.415 57.202 1.213 RESID 74 (K): CB 31.427 31.427 32.439 -1.012 RESID 75 (F): HA 4.454 4.454 4.528 -0.074 RESID 75 (F): CA 58.593 58.593 56.633 1.960 RESID 75 (F): CB 39.159 39.159 38.897 0.263 RESID 75 (F): H 8.154 8.154 7.302 0.852 RESID 76 (Q): HA 3.974 3.974 3.889 0.085 RESID 76 (Q): CA 56.453 56.453 56.697 -0.244 RESID 76 (Q): CB 25.875 25.875 25.941 -0.066 RESID 76 (Q): H 7.800 7.800 8.321 -0.521 RESID 77 (K): HA 4.595 4.595 4.463 0.132 RESID 77 (K): CA 54.703 54.703 54.766 -0.063 RESID 77 (K): CB 37.541 37.541 36.342 1.199 RESID 77 (K): H 7.535 7.535 8.098 -0.563 RESID 78 (R): HA 4.537 4.537 4.500 0.037 RESID 78 (R): CA 54.332 54.332 54.432 -0.100 RESID 78 (R): CB 31.710 31.710 32.173 -0.463 RESID 78 (R): H 8.130 8.130 8.322 -0.192 RESID 79 (V): HA 4.576 4.576 4.321 0.255 RESID 79 (V): CA 62.193 62.193 62.208 -0.015 RESID 79 (V): CB 31.410 31.410 31.606 -0.196 RESID 79 (V): H 10.202 10.202 9.072 1.130 RESID 80 (T): HA 4.620 4.620 4.514 0.106 RESID 80 (T): CA 62.470 62.470 60.528 1.942 RESID 80 (T): CB 69.248 69.248 70.209 -0.961 RESID 80 (T): H 9.041 9.041 8.321 0.720 RESID 81 (D): HA 5.798 5.798 4.915 0.883 RESID 81 (D): CA 53.264 53.264 54.364 -1.100 RESID 81 (D): CB 47.722 47.722 44.313 3.409 RESID 81 (D): H 7.238 7.238 7.714 -0.476 RESID 82 (V): HA 5.561 5.561 4.779 0.782 RESID 82 (V): CA 59.421 59.421 61.129 -1.708 RESID 82 (V): CB 36.410 36.410 34.319 2.091 RESID 82 (V): H 9.434 9.434 8.948 0.486 RESID 83 (I): HA 4.500 4.500 4.155 0.345 RESID 83 (I): CA 61.020 61.020 62.058 -1.038 RESID 83 (I): CB 40.807 40.807 38.124 2.683 RESID 83 (I): H 8.861 8.861 8.877 -0.016 RESID 84 (I): HA 5.056 5.056 4.471 0.585 RESID 84 (I): CA 58.350 58.350 59.252 -0.902 RESID 84 (I): CB 37.697 37.697 39.067 -1.370 RESID 84 (I): H 8.597 8.597 8.576 0.021 RESID 85 (T): HA 4.411 4.411 4.306 0.105 RESID 85 (T): CA 64.165 64.165 62.947 1.218 RESID 85 (T): CB 70.032 70.032 70.379 -0.347 RESID 85 (T): H 11.087 11.087 8.608 2.479 RESID 86 (H): HA 4.750 4.750 5.203 -0.453 RESID 86 (H): CA 58.114 58.114 52.848 5.266 RESID 86 (H): CB 28.153 28.153 32.103 -3.950 RESID 86 (H): H 7.150 7.150 7.271 -0.121 RESID 87 (A): HA 4.341 4.341 4.261 0.080 RESID 87 (A): CA 51.532 51.532 51.600 -0.068 RESID 87 (A): CB 17.393 17.393 18.379 -0.986 RESID 87 (A): H 8.764 8.764 8.537 0.227 RESID 88 (H): HA 5.402 5.402 4.611 0.791 RESID 88 (H): CA 52.580 52.580 54.921 -2.341 RESID 88 (H): CB 35.447 35.447 34.200 1.247 RESID 88 (H): H 6.264 6.264 7.589 -1.325 RESID 89 (A): HA 3.649 3.649 4.216 -0.567 RESID 89 (A): CA 55.973 55.973 55.322 0.651 RESID 89 (A): CB 19.881 19.881 19.340 0.541 RESID 89 (A): H 8.945 8.945 8.701 0.244 RESID 90 (D): HA 2.403 2.403 3.980 -1.577 RESID 90 (D): CA 56.569 56.569 53.761 2.808 RESID 90 (D): CB 36.149 36.149 39.849 -3.700 RESID 90 (D): H 8.199 8.199 8.418 -0.219 RESID 91 (R): HA 3.885 3.885 4.338 -0.453 RESID 91 (R): CA 54.637 54.637 55.942 -1.305 RESID 91 (R): H 6.732 6.732 7.880 -1.148 RESID 92 (I): HA 3.953 3.953 4.612 -0.659 RESID 92 (I): CA 60.877 60.877 59.869 1.008 RESID 92 (I): CB 42.620 42.620 36.817 5.803 RESID 92 (I): H 7.824 7.824 8.407 -0.583 RESID 93 (G): CA 47.287 47.287 47.483 -0.197 RESID 93 (G): H 8.442 8.442 7.926 0.516 RESID 94 (G): CA 44.545 44.545 43.690 0.855 RESID 94 (G): H 7.261 7.261 7.923 -0.662 RESID 95 (I): HA 3.935 3.935 3.665 0.270 RESID 95 (I): CA 63.878 63.878 64.543 -0.665 RESID 95 (I): CB 38.268 38.268 38.550 -0.282 RESID 95 (I): H 8.182 8.182 8.079 0.103 RESID 96 (K): HA 3.952 3.952 4.143 -0.191 RESID 96 (K): CA 61.362 61.362 59.337 2.025 RESID 96 (K): CB 31.499 31.499 31.616 -0.117 RESID 96 (K): H 9.288 9.288 8.440 0.848 RESID 97 (T): HA 3.855 3.855 4.058 -0.203 RESID 97 (T): CA 67.432 67.432 66.654 0.778 RESID 97 (T): CB 68.034 68.034 68.473 -0.439 RESID 97 (T): H 7.923 7.923 7.272 0.651 RESID 98 (L): HA 3.810 3.810 3.878 -0.068 RESID 98 (L): CA 58.135 58.135 58.094 0.040 RESID 98 (L): CB 39.332 39.332 41.231 -1.899 RESID 98 (L): H 7.697 7.697 8.246 -0.549 RESID 99 (K): HA 4.114 4.114 4.128 -0.014 RESID 99 (K): CA 59.620 59.620 58.628 0.992 RESID 99 (K): CB 31.762 31.762 32.064 -0.302 RESID 99 (K): H 8.292 8.292 7.475 0.817 RESID 100 (E): HA 4.101 4.101 4.139 -0.038 RESID 100 (E): CA 59.229 59.229 58.742 0.487 RESID 100 (E): CB 29.644 29.644 29.562 0.082 RESID 100 (E): H 8.499 8.499 7.945 0.554 RESID 101 (R): HA 4.427 4.427 4.435 -0.008 RESID 101 (R): CA 55.717 55.717 56.516 -0.799 RESID 101 (R): CB 31.584 31.584 32.018 -0.434 RESID 101 (R): H 7.511 7.511 7.556 -0.045 RESID 102 (G): CA 46.395 46.395 44.859 1.536 RESID 102 (G): H 7.886 7.886 8.207 -0.321 RESID 103 (I): HA 3.601 3.601 3.956 -0.355 RESID 103 (I): CA 61.475 61.475 62.017 -0.542 RESID 103 (I): CB 38.442 38.442 38.590 -0.148 RESID 103 (I): H 8.115 8.115 7.554 0.561 RESID 104 (K): HA 3.994 3.994 4.364 -0.370 RESID 104 (K): CA 57.243 57.243 54.322 2.921 RESID 104 (K): CB 33.070 33.070 33.774 -0.704 RESID 104 (K): H 7.444 7.444 8.252 -0.808 RESID 105 (A): HA 4.942 4.942 4.702 0.240 RESID 105 (A): CA 49.317 49.317 50.279 -0.962 RESID 105 (A): CB 17.978 17.978 18.913 -0.935 RESID 105 (A): H 8.639 8.639 8.632 0.007 RESID 106 (H): HA 5.102 5.102 4.430 0.672 RESID 106 (H): CA 56.152 56.152 57.300 -1.148 RESID 106 (H): CB 29.570 29.570 30.430 -0.860 RESID 106 (H): H 9.346 9.346 7.971 1.375 RESID 107 (S): HA 4.987 4.987 4.586 0.401 RESID 107 (S): CA 58.507 58.507 57.206 1.301 RESID 107 (S): CB 67.160 67.160 64.942 2.218 RESID 107 (S): H 8.509 8.509 8.236 0.273 RESID 108 (T): HA 4.901 4.901 4.461 0.440 RESID 108 (T): CA 61.886 61.886 61.256 0.630 RESID 108 (T): CB 70.413 70.413 69.387 1.026 RESID 108 (T): H 10.128 10.128 8.417 1.711 RESID 109 (A): HA 4.157 4.157 4.184 -0.027 RESID 109 (A): CA 55.979 55.979 54.919 1.060 RESID 109 (A): CB 17.745 17.745 18.452 -0.707 RESID 109 (A): H 9.041 9.041 8.764 0.277 RESID 110 (L): HA 4.234 4.234 4.121 0.113 RESID 110 (L): CA 57.791 57.791 57.288 0.502 RESID 110 (L): CB 40.935 40.935 41.967 -1.032 RESID 110 (L): H 8.208 8.208 7.729 0.479 RESID 111 (T): HA 4.068 4.068 4.036 0.032 RESID 111 (T): CA 66.403 66.403 66.948 -0.545 RESID 111 (T): CB 67.638 67.638 68.665 -1.027 RESID 111 (T): H 8.137 8.137 7.658 0.479 RESID 112 (A): HA 3.849 3.849 4.368 -0.519 RESID 112 (A): CA 55.888 55.888 54.053 1.835 RESID 112 (A): CB 17.294 17.294 18.514 -1.220 RESID 112 (A): H 7.444 7.444 7.521 -0.077 RESID 113 (E): HA 4.088 4.088 4.072 0.016 RESID 113 (E): CA 59.386 59.386 59.124 0.262 RESID 113 (E): CB 29.692 29.692 29.668 0.024 RESID 113 (E): H 7.997 7.997 7.626 0.371 RESID 114 (L): HA 4.086 4.086 4.309 -0.223 RESID 114 (L): CA 57.653 57.653 56.331 1.322 RESID 114 (L): CB 41.014 41.014 42.026 -1.012 RESID 114 (L): H 8.540 8.540 7.522 1.018 RESID 115 (A): HA 4.095 4.095 4.005 0.090 RESID 115 (A): CA 56.243 56.243 55.386 0.857 RESID 115 (A): CB 18.388 18.388 18.133 0.255 RESID 115 (A): H 8.820 8.820 7.558 1.262 RESID 116 (K): HA 4.372 4.372 4.101 0.271 RESID 116 (K): CA 59.279 59.279 58.595 0.684 RESID 116 (K): CB 32.241 32.241 31.919 0.322 RESID 116 (K): H 7.623 7.623 7.727 -0.104 RESID 117 (K): CB 32.613 32.613 32.131 0.482 RESID 117 (K): H 8.085 8.085 7.930 0.155 RESID 118 (N): HA 4.912 4.912 4.758 0.154 RESID 118 (N): CA 53.232 53.232 54.179 -0.947 RESID 118 (N): CB 39.311 39.311 40.508 -1.197 RESID 118 (N): H 8.077 8.077 7.981 0.096 RESID 119 (G): CA 45.904 45.904 44.753 1.151 RESID 119 (G): H 7.781 7.781 7.720 0.061 RESID 120 (Y): HA 4.833 4.833 4.330 0.503 RESID 120 (Y): CA 57.608 57.608 59.068 -1.460 RESID 120 (Y): CB 40.496 40.496 38.895 1.601 RESID 120 (Y): H 8.299 8.299 7.357 0.942 RESID 121 (E): HA 4.155 4.155 4.362 -0.207 RESID 121 (E): CA 57.018 57.018 56.729 0.289 RESID 121 (E): CB 30.259 30.259 30.081 0.178 RESID 121 (E): H 8.003 8.003 8.840 -0.837 RESID 122 (E): HA 4.397 4.397 4.120 0.277 RESID 122 (E): CA 55.238 55.238 56.522 -1.284 RESID 122 (E): CB 31.703 31.703 29.515 2.188 RESID 122 (E): H 8.268 8.268 8.143 0.125 RESID 123 (P): HA 4.756 4.756 4.428 0.328 RESID 123 (P): CA 61.664 61.664 62.260 -0.596 RESID 123 (P): CB 30.926 30.926 32.687 -1.761 RESID 124 (L): HA 4.005 4.005 4.047 -0.042 RESID 124 (L): CA 57.828 57.828 56.567 1.261 RESID 124 (L): CB 44.024 44.024 41.726 2.298 RESID 124 (L): H 8.829 8.829 8.319 0.510 RESID 125 (G): CA 47.138 47.138 45.210 1.928 RESID 125 (G): H 7.413 7.413 7.878 -0.465 RESID 126 (D): HA 4.473 4.473 4.778 -0.305 RESID 126 (D): CA 54.331 54.331 53.957 0.374 RESID 126 (D): CB 40.297 40.297 41.991 -1.694 RESID 126 (D): H 9.772 9.772 8.133 1.639 RESID 127 (L): HA 4.411 4.411 4.615 -0.204 RESID 127 (L): CA 54.710 54.710 53.391 1.319 RESID 127 (L): CB 41.142 41.142 46.219 -5.077 RESID 127 (L): H 8.521 8.521 7.678 0.843 RESID 128 (Q): HA 4.537 4.537 4.552 -0.015 RESID 128 (Q): CA 54.371 54.371 55.408 -1.037 RESID 128 (Q): CB 29.681 29.681 30.268 -0.587 RESID 128 (Q): H 7.960 7.960 8.239 -0.279 RESID 129 (T): HA 4.434 4.434 4.092 0.342 RESID 129 (T): CA 68.716 68.716 65.297 3.419 RESID 129 (T): CB 67.501 67.501 68.761 -1.260 RESID 129 (T): H 8.444 8.444 8.321 0.123 RESID 130 (V): HA 5.152 5.152 4.380 0.772 RESID 130 (V): CA 62.024 62.024 60.847 1.177 RESID 130 (V): CB 34.541 34.541 35.714 -1.173 RESID 130 (V): H 7.549 7.549 7.450 0.099 RESID 131 (T): HA 4.720 4.720 4.555 0.165 RESID 131 (T): CA 62.271 62.271 61.464 0.807 RESID 131 (T): CB 71.331 71.331 71.099 0.232 RESID 131 (T): H 8.691 8.691 8.329 0.362 RESID 132 (N): HA 5.409 5.409 4.851 0.558 RESID 132 (N): CA 53.605 53.605 53.916 -0.311 RESID 132 (N): CB 40.850 40.850 38.137 2.713 RESID 132 (N): H 9.008 9.008 8.567 0.441 RESID 133 (L): HA 4.521 4.521 4.339 0.182 RESID 133 (L): CA 53.672 53.672 54.292 -0.620 RESID 133 (L): CB 45.607 45.607 42.911 2.696 RESID 133 (L): H 9.245 9.245 8.204 1.041 RESID 134 (K): HA 4.817 4.817 4.677 0.140 RESID 134 (K): CA 55.520 55.520 54.785 0.736 RESID 134 (K): CB 34.943 34.943 35.620 -0.677 RESID 134 (K): H 8.057 8.057 7.554 0.503 RESID 135 (F): HA 4.830 4.830 4.764 0.066 RESID 135 (F): CA 55.512 55.512 57.477 -1.965 RESID 135 (F): CB 41.064 41.064 39.405 1.659 RESID 135 (F): H 8.730 8.730 8.043 0.687 RESID 136 (G): CA 47.668 47.668 46.852 0.816 RESID 136 (G): H 8.873 8.873 8.766 0.107 RESID 137 (N): HA 4.731 4.731 4.959 -0.228 RESID 137 (N): CA 53.394 53.394 52.409 0.985 RESID 137 (N): CB 38.485 38.485 38.332 0.153 RESID 138 (M): HA 5.130 5.130 4.740 0.390 RESID 138 (M): CA 55.040 55.040 55.369 -0.329 RESID 138 (M): CB 34.025 34.025 36.252 -2.227 RESID 138 (M): H 8.306 8.306 7.494 0.812 RESID 139 (K): HA 4.787 4.787 4.729 0.058 RESID 139 (K): CA 55.971 55.971 55.350 0.621 RESID 139 (K): CB 34.958 34.958 34.154 0.804 RESID 139 (K): H 7.939 7.939 8.521 -0.582 RESID 140 (V): HA 4.675 4.675 4.771 -0.096 RESID 140 (V): CA 61.263 61.263 60.214 1.050 RESID 140 (V): CB 36.626 36.626 36.194 0.432 RESID 140 (V): H 8.674 8.674 8.795 -0.121 RESID 141 (E): HA 5.821 5.821 5.132 0.689 RESID 141 (E): CA 54.295 54.295 55.544 -1.249 RESID 141 (E): CB 34.236 34.236 33.425 0.811 RESID 141 (E): H 9.576 9.576 9.292 0.284 RESID 142 (T): HA 5.450 5.450 4.701 0.749 RESID 142 (T): CA 60.561 60.561 62.778 -2.217 RESID 142 (T): CB 68.968 68.968 70.001 -1.033 RESID 142 (T): H 9.592 9.592 8.345 1.247 RESID 143 (F): HA 6.000 6.000 4.923 1.077 RESID 143 (F): CA 54.743 54.743 58.135 -3.392 RESID 143 (F): CB 42.998 42.998 42.926 0.072 RESID 144 (Y): HA 5.283 5.283 4.895 0.388 RESID 144 (Y): CA 53.337 53.337 53.384 -0.047 RESID 144 (Y): CB 38.585 38.585 39.673 -1.088 RESID 144 (Y): H 8.788 8.788 7.585 1.203 RESID 145 (P): HA 3.729 3.729 4.249 -0.520 RESID 145 (P): CA 62.473 62.473 63.320 -0.847 RESID 145 (P): CB 32.527 32.527 32.691 -0.163 RESID 146 (G): CA 43.399 43.399 44.377 -0.978 RESID 147 (K): HA 4.061 4.061 4.331 -0.270 RESID 147 (K): CA 56.102 56.102 55.497 0.605 RESID 147 (K): CB 34.099 34.099 32.638 1.462 RESID 147 (K): H 7.881 7.881 7.959 -0.078 RESID 148 (G): CA 47.594 47.594 45.447 2.147 RESID 148 (G): H 7.956 7.956 7.739 0.217 RESID 149 (H): HA 3.122 3.122 3.901 -0.779 RESID 149 (H): CA 58.862 58.862 57.922 0.940 RESID 149 (H): CB 27.259 27.259 30.096 -2.837 RESID 149 (H): H 6.821 6.821 7.806 -0.985 RESID 150 (T): HA 4.674 4.674 4.805 -0.131 RESID 150 (T): CA 59.460 59.460 59.002 0.458 RESID 150 (T): CB 73.184 73.184 72.323 0.861 RESID 150 (T): H 7.367 7.367 6.890 0.477 RESID 151 (E): HA 3.532 3.532 3.809 -0.277 RESID 151 (E): CA 58.200 58.200 59.903 -1.703 RESID 151 (E): CB 30.725 30.725 30.008 0.717 RESID 151 (E): H 9.712 9.712 8.972 0.740 RESID 152 (D): HA 4.497 4.497 4.670 -0.173 RESID 152 (D): CA 53.742 53.742 51.458 2.284 RESID 152 (D): CB 41.849 41.849 39.155 2.694 RESID 152 (D): H 9.462 9.462 8.128 1.334 RESID 153 (N): HA 4.769 4.769 4.858 -0.089 RESID 153 (N): CA 54.234 54.234 52.940 1.294 RESID 153 (N): CB 39.357 39.357 40.349 -0.992 RESID 153 (N): H 6.492 6.492 7.617 -1.125 RESID 154 (I): HA 5.415 5.415 4.603 0.812 RESID 154 (I): CA 59.877 59.877 59.462 0.415 RESID 154 (I): CB 42.210 42.210 42.088 0.122 RESID 154 (I): H 8.511 8.511 8.023 0.488 RESID 155 (V): HA 5.157 5.157 4.867 0.290 RESID 155 (V): CA 58.866 58.866 59.189 -0.323 RESID 155 (V): CB 33.792 33.792 35.198 -1.406 RESID 155 (V): H 9.101 9.101 8.989 0.112 RESID 156 (V): HA 5.124 5.124 4.465 0.659 RESID 156 (V): CA 60.974 60.974 61.481 -0.507 RESID 156 (V): CB 34.934 34.934 34.389 0.545 RESID 156 (V): H 8.085 8.085 7.702 0.383 RESID 157 (W): HA 5.583 5.583 5.024 0.559 RESID 157 (W): CA 54.349 54.349 55.436 -1.087 RESID 157 (W): CB 34.325 34.325 34.066 0.259 RESID 157 (W): H 10.217 10.217 9.227 0.990 RESID 158 (L): HA 5.203 5.203 4.794 0.409 RESID 158 (L): CA 50.440 50.440 51.329 -0.889 RESID 158 (L): CB 41.222 41.222 42.868 -1.646 RESID 158 (L): H 8.041 8.041 6.868 1.173 RESID 159 (P): HA 3.721 3.721 4.304 -0.583 RESID 159 (P): CA 64.052 64.052 63.576 0.476 RESID 159 (P): CB 32.708 32.708 30.398 2.310 RESID 160 (Q): HA 3.956 3.956 4.077 -0.121 RESID 160 (Q): CA 57.278 57.278 56.463 0.815 RESID 160 (Q): CB 28.404 28.404 30.565 -2.161 RESID 160 (Q): H 8.853 8.853 8.234 0.619 RESID 161 (Y): HA 4.709 4.709 4.556 0.153 RESID 161 (Y): CA 56.464 56.464 57.786 -1.322 RESID 161 (Y): CB 42.225 42.225 39.259 2.966 RESID 162 (N): HA 3.363 3.363 3.806 -0.443 RESID 162 (N): CA 54.803 54.803 54.175 0.628 RESID 162 (N): CB 35.926 35.926 36.512 -0.586 RESID 162 (N): H 7.555 7.555 7.827 -0.272 RESID 163 (I): HA 4.561 4.561 4.380 0.181 RESID 163 (I): CA 60.430 60.430 60.496 -0.066 RESID 163 (I): CB 41.735 41.735 38.733 3.002 RESID 163 (I): H 6.216 6.216 7.288 -1.072 RESID 164 (L): HA 5.357 5.357 5.137 0.220 RESID 164 (L): CA 52.736 52.736 53.643 -0.907 RESID 164 (L): CB 46.315 46.315 45.685 0.630 RESID 164 (L): H 8.933 8.933 8.086 0.847 RESID 165 (V): HA 4.299 4.299 4.608 -0.309 RESID 165 (V): CA 62.192 62.192 61.244 0.948 RESID 165 (V): CB 30.301 30.301 31.475 -1.174 RESID 165 (V): H 10.434 10.434 8.514 1.920 RESID 166 (G): CA 45.835 45.835 46.633 -0.798 RESID 166 (G): H 8.808 8.808 8.825 -0.017 RESID 167 (G): CA 45.287 45.287 44.846 0.441 RESID 167 (G): H 7.777 7.777 7.583 0.194 RESID 168 (C): HA 4.461 4.461 4.348 0.113 RESID 168 (C): CA 63.031 63.031 60.763 2.268 RESID 168 (C): CB 29.612 29.612 26.011 3.601 RESID 168 (C): H 8.204 8.204 8.580 -0.376 RESID 169 (L): HA 3.972 3.972 4.436 -0.464 RESID 169 (L): CA 56.335 56.335 57.715 -1.380 RESID 169 (L): CB 44.130 44.130 42.383 1.747 RESID 169 (L): H 6.680 6.680 8.035 -1.355 RESID 170 (V): HA 4.419 4.419 4.197 0.222 RESID 170 (V): CA 61.204 61.204 62.111 -0.907 RESID 170 (V): CB 34.117 34.117 32.274 1.843 RESID 170 (V): H 7.781 7.781 7.497 0.284 RESID 171 (K): HA 4.781 4.781 4.536 0.245 RESID 171 (K): CA 52.404 52.404 55.571 -3.167 RESID 171 (K): CB 32.301 32.301 33.712 -1.411 RESID 171 (K): H 8.488 8.488 8.677 -0.189 RESID 172 (S): HA 4.594 4.594 4.625 -0.031 RESID 172 (S): CA 57.699 57.699 57.449 0.251 RESID 172 (S): CB 64.263 64.263 64.305 -0.042 RESID 172 (S): H 8.473 8.473 8.829 -0.356 RESID 173 (T): HA 3.100 3.100 3.589 -0.489 RESID 173 (T): CA 64.804 64.804 64.648 0.156 RESID 173 (T): CB 68.111 68.111 68.532 -0.421 RESID 173 (T): H 8.275 8.275 8.754 -0.479 RESID 174 (S): HA 4.345 4.345 4.327 0.018 RESID 174 (S): CA 58.978 58.978 58.634 0.344 RESID 174 (S): CB 63.409 63.409 63.247 0.162 RESID 174 (S): H 7.970 7.970 8.132 -0.162 RESID 175 (A): HA 4.539 4.539 4.167 0.372 RESID 175 (A): CA 52.727 52.727 53.086 -0.358 RESID 175 (A): CB 19.661 19.661 19.519 0.142 RESID 175 (A): H 7.814 7.814 7.419 0.395 RESID 176 (K): HA 4.610 4.610 4.468 0.142 RESID 176 (K): CA 55.117 55.117 57.443 -2.326 RESID 176 (K): CB 33.117 33.117 33.978 -0.861 RESID 176 (K): H 8.914 8.914 8.617 0.297 RESID 177 (D): HA 4.690 4.690 4.620 0.070 RESID 177 (D): CA 52.828 52.828 52.917 -0.089 RESID 177 (D): CB 42.912 42.912 42.317 0.595 RESID 177 (D): H 7.867 7.867 7.550 0.317 RESID 178 (L): HA 4.029 4.029 4.147 -0.118 RESID 178 (L): CA 55.498 55.498 56.553 -1.055 RESID 178 (L): CB 42.242 42.242 42.244 -0.002 RESID 178 (L): H 8.333 8.333 8.515 -0.182 RESID 179 (G): CA 45.294 45.294 44.346 0.948 RESID 179 (G): H 8.715 8.715 7.681 1.034 RESID 180 (N): HA 4.676 4.676 4.656 0.020 RESID 180 (N): CA 53.729 53.729 53.331 0.398 RESID 180 (N): CB 38.246 38.246 38.940 -0.694 RESID 180 (N): H 8.855 8.855 8.653 0.202 RESID 181 (V): HA 4.751 4.751 4.626 0.125 RESID 181 (V): CA 60.486 60.486 61.510 -1.024 RESID 181 (V): CB 31.566 31.566 31.422 0.144 RESID 181 (V): H 8.524 8.524 8.297 0.227 RESID 182 (A): HA 4.154 4.154 4.070 0.084 RESID 182 (A): CA 55.955 55.955 54.811 1.144 RESID 182 (A): CB 18.480 18.480 19.138 -0.658 RESID 182 (A): H 8.189 8.189 8.098 0.091 RESID 183 (D): HA 4.920 4.920 4.718 0.202 RESID 183 (D): CA 52.898 52.898 53.567 -0.669 RESID 183 (D): CB 41.451 41.451 39.846 1.605 RESID 183 (D): H 8.082 8.082 8.414 -0.332 RESID 184 (A): HA 4.419 4.419 4.605 -0.186 RESID 184 (A): CA 51.222 51.222 51.037 0.185 RESID 184 (A): CB 22.332 22.332 22.504 -0.172 RESID 184 (A): H 7.058 7.058 7.195 -0.137 RESID 185 (Y): HA 4.646 4.646 4.760 -0.114 RESID 185 (Y): CA 56.712 56.712 57.142 -0.429 RESID 185 (Y): CB 38.371 38.371 38.113 0.258 RESID 185 (Y): H 8.844 8.844 8.825 0.019 RESID 186 (V): HA 4.120 4.120 4.052 0.068 RESID 186 (V): CA 67.234 67.234 64.560 2.674 RESID 186 (V): CB 31.720 31.720 31.602 0.118 RESID 186 (V): H 8.626 8.626 8.491 0.135 RESID 187 (N): HA 4.801 4.801 4.642 0.159 RESID 187 (N): CA 55.707 55.707 55.664 0.043 RESID 187 (N): CB 38.024 38.024 38.554 -0.530 RESID 187 (N): H 8.887 8.887 8.613 0.274 RESID 188 (E): HA 4.505 4.505 4.366 0.139 RESID 188 (E): CA 58.127 58.127 57.397 0.730 RESID 188 (E): CB 31.015 31.015 30.205 0.810 RESID 188 (E): H 7.957 7.957 7.596 0.361 RESID 189 (W): HA 4.712 4.712 4.401 0.311 RESID 189 (W): CA 59.561 59.561 61.731 -2.170 RESID 189 (W): CB 30.777 30.777 29.304 1.473 RESID 189 (W): H 8.065 8.065 8.778 -0.713 RESID 190 (S): HA 4.021 4.021 4.108 -0.087 RESID 190 (S): CA 62.020 62.020 61.570 0.450 RESID 190 (S): CB 62.016 62.016 62.706 -0.690 RESID 190 (S): H 8.468 8.468 8.367 0.101 RESID 191 (T): HA 4.035 4.035 4.142 -0.107 RESID 191 (T): CA 66.332 66.332 65.904 0.428 RESID 191 (T): CB 68.522 68.522 68.750 -0.228 RESID 191 (T): H 7.580 7.580 8.093 -0.513 RESID 192 (S): HA 4.247 4.247 4.130 0.117 RESID 192 (S): CA 62.217 62.217 62.285 -0.068 RESID 192 (S): CB 62.028 62.028 62.798 -0.770 RESID 192 (S): H 8.616 8.616 8.292 0.324 RESID 193 (I): HA 3.753 3.753 3.789 -0.036 RESID 193 (I): CA 64.397 64.397 63.759 0.638 RESID 193 (I): CB 35.777 35.777 36.504 -0.727 RESID 193 (I): H 8.172 8.172 8.558 -0.386 RESID 194 (E): HA 4.063 4.063 4.015 0.048 RESID 194 (E): CA 60.461 60.461 59.034 1.427 RESID 194 (E): CB 29.036 29.036 29.186 -0.150 RESID 194 (E): H 8.673 8.673 7.779 0.894 RESID 195 (N): HA 4.562 4.562 4.787 -0.225 RESID 195 (N): CA 55.659 55.659 55.364 0.295 RESID 195 (N): CB 37.410 37.410 40.113 -2.703 RESID 195 (N): H 8.692 8.692 7.971 0.722 RESID 196 (V): HA 3.603 3.603 3.589 0.014 RESID 196 (V): CA 67.544 67.544 66.121 1.423 RESID 196 (V): CB 31.517 31.517 31.817 -0.299 RESID 196 (V): H 7.775 7.775 7.759 0.016 RESID 197 (L): HA 4.012 4.012 4.220 -0.208 RESID 197 (L): CA 57.450 57.450 57.757 -0.307 RESID 197 (L): CB 42.363 42.363 41.509 0.854 RESID 197 (L): H 8.167 8.167 8.061 0.106 RESID 198 (K): HA 3.963 3.963 4.038 -0.075 RESID 198 (K): CA 58.050 58.050 58.177 -0.127 RESID 198 (K): CB 33.234 33.234 31.844 1.390 RESID 198 (K): H 8.043 8.043 7.550 0.493 RESID 199 (R): HA 3.622 3.622 3.637 -0.015 RESID 199 (R): CA 58.625 58.625 57.266 1.359 RESID 199 (R): CB 30.507 30.507 29.620 0.887 RESID 199 (R): H 7.119 7.119 7.362 -0.243 RESID 200 (Y): HA 4.439 4.439 4.396 0.043 RESID 200 (Y): CA 54.859 54.859 57.099 -2.240 RESID 200 (Y): CB 36.695 36.695 39.188 -2.494 RESID 200 (Y): H 7.276 7.276 7.172 0.104 RESID 201 (R): HA 4.269 4.269 4.605 -0.336 RESID 201 (R): CA 57.139 57.139 56.027 1.112 RESID 201 (R): CB 30.719 30.719 30.938 -0.219 RESID 201 (R): H 7.878 7.878 8.519 -0.641 RESID 202 (N): HA 4.990 4.990 4.905 0.085 RESID 202 (N): CA 52.524 52.524 52.984 -0.461 RESID 202 (N): CB 38.719 38.719 39.420 -0.702 RESID 202 (N): H 8.543 8.543 8.419 0.124 RESID 203 (I): HA 4.105 4.105 4.287 -0.181 RESID 203 (I): CA 62.847 62.847 63.381 -0.534 RESID 203 (I): CB 41.096 41.096 38.198 2.898 RESID 203 (I): H 8.291 8.291 7.984 0.307 RESID 204 (N): HA 5.132 5.132 4.758 0.374 RESID 204 (N): CA 54.513 54.513 53.749 0.764 RESID 204 (N): CB 39.761 39.761 41.440 -1.679 RESID 204 (N): H 9.450 9.450 8.953 0.497 RESID 205 (A): HA 5.051 5.051 4.714 0.337 RESID 205 (A): CA 51.456 51.456 51.750 -0.294 RESID 205 (A): CB 21.904 21.904 21.600 0.304 RESID 205 (A): H 7.439 7.439 7.530 -0.091 RESID 206 (V): HA 5.302 5.302 4.934 0.368 RESID 206 (V): CA 60.200 60.200 59.847 0.353 RESID 206 (V): CB 34.559 34.559 33.750 0.809 RESID 206 (V): H 8.728 8.728 8.376 0.352 RESID 207 (V): HA 4.630 4.630 4.490 0.140 RESID 207 (V): CA 58.369 58.369 58.595 -0.226 RESID 207 (V): CB 33.700 33.700 31.863 1.837 RESID 207 (V): H 9.038 9.038 8.494 0.544 RESID 208 (P): HA 4.827 4.827 4.829 -0.002 RESID 208 (P): CA 62.077 62.077 62.503 -0.426 RESID 208 (P): CB 32.734 32.734 32.833 -0.099 RESID 209 (G): CA 47.753 47.753 45.648 2.106 RESID 209 (G): H 7.352 7.352 8.399 -1.047 RESID 210 (H): HA 4.493 4.493 4.957 -0.464 RESID 210 (H): CA 55.379 55.379 54.982 0.397 RESID 210 (H): CB 31.233 31.233 31.379 -0.146 RESID 210 (H): H 7.733 7.733 7.974 -0.241 RESID 211 (G): CA 43.749 43.749 45.518 -1.769 RESID 211 (G): H 9.424 9.424 8.587 0.837 RESID 212 (E): HA 4.250 4.250 4.518 -0.268 RESID 212 (E): CA 57.154 57.154 55.121 2.033 RESID 212 (E): CB 30.286 30.286 32.090 -1.804 RESID 212 (E): H 8.347 8.347 7.801 0.546 RESID 213 (V): HA 3.943 3.943 3.983 -0.040 RESID 213 (V): CA 64.058 64.058 64.034 0.024 RESID 213 (V): CB 32.179 32.179 32.053 0.126 RESID 213 (V): H 8.389 8.389 8.442 -0.053 RESID 214 (G): CA 45.688 45.688 45.452 0.236 RESID 214 (G): H 8.226 8.226 8.741 -0.515 RESID 215 (D): HA 4.913 4.913 4.683 0.230 RESID 215 (D): CA 52.726 52.726 53.202 -0.476 RESID 215 (D): CB 41.601 41.601 42.175 -0.574 RESID 215 (D): H 8.448 8.448 7.779 0.669 RESID 216 (K): HA 3.996 3.996 4.110 -0.114 RESID 216 (K): CA 59.964 59.964 58.525 1.439 RESID 216 (K): CB 32.526 32.526 32.399 0.127 RESID 216 (K): H 8.721 8.721 8.778 -0.057 RESID 217 (G): CA 47.213 47.213 46.902 0.311 RESID 217 (G): H 9.322 9.322 8.392 0.930 RESID 218 (L): HA 4.324 4.324 3.998 0.326 RESID 218 (L): CA 59.510 59.510 57.490 2.020 RESID 218 (L): CB 41.443 41.443 41.511 -0.068 RESID 218 (L): H 8.558 8.558 7.914 0.644 RESID 219 (L): HA 4.090 4.090 4.163 -0.073 RESID 219 (L): CA 59.777 59.777 57.727 2.050 RESID 219 (L): CB 40.352 40.352 40.746 -0.394 RESID 219 (L): H 8.046 8.046 7.746 0.300 RESID 220 (L): HA 4.113 4.113 3.947 0.166 RESID 220 (L): CA 57.987 57.987 57.750 0.237 RESID 220 (L): CB 40.157 40.157 41.360 -1.203 RESID 220 (L): H 7.055 7.055 7.567 -0.512 RESID 221 (H): HA 4.519 4.519 4.237 0.282 RESID 221 (H): CA 58.962 58.962 59.344 -0.382 RESID 221 (H): CB 30.178 30.178 29.953 0.225 RESID 221 (H): H 8.837 8.837 8.251 0.586 RESID 222 (T): HA 4.479 4.479 3.697 0.782 RESID 222 (T): CA 68.781 68.781 66.496 2.284 RESID 222 (T): CB 68.705 68.705 68.481 0.225 RESID 222 (T): H 7.730 7.730 8.208 -0.478 RESID 223 (L): HA 3.943 3.943 3.793 0.149 RESID 223 (L): CA 58.362 58.362 58.405 -0.043 RESID 223 (L): CB 41.393 41.393 41.258 0.135 RESID 223 (L): H 7.548 7.548 7.368 0.180 RESID 224 (D): HA 4.376 4.376 4.320 0.056 RESID 224 (D): CA 57.584 57.584 56.694 0.890 RESID 224 (D): CB 40.297 40.297 40.363 -0.066 RESID 224 (D): H 7.728 7.728 8.314 -0.586 RESID 225 (L): HA 3.987 3.987 3.995 -0.008 RESID 225 (L): CA 56.306 56.306 56.016 0.290 RESID 225 (L): CB 42.213 42.213 42.034 0.179 RESID 225 (L): H 7.474 7.474 7.279 0.195 RESID 226 (L): HA 4.044 4.044 4.096 -0.052 RESID 226 (L): CA 55.298 55.298 56.050 -0.752 RESID 226 (L): CB 43.788 43.788 42.355 1.433 RESID 226 (L): H 7.090 7.090 7.562 -0.472 N HA C CA CB H RESID 4 (V): ----- -0.061 ----- -0.473 ----- -0.138 RESID 5 (E): ----- 0.250 ----- -1.210 0.893 ----- RESID 6 (K): ----- -0.062 ----- 0.123 -1.287 0.379 RESID 7 (T): ----- -0.506 ----- 2.223 -1.320 0.296 RESID 8 (V): ----- 1.204 ----- -1.563 3.022 -0.360 RESID 9 (I): ----- 0.167 ----- 0.311 1.892 0.946 RESID 10 (K): ----- 0.571 ----- -0.224 0.768 0.391 RESID 11 (N): ----- -0.004 ----- -1.262 -2.539 0.172 RESID 12 (E): ----- -0.020 ----- 1.498 -0.074 0.188 RESID 13 (T): ----- 0.027 ----- -1.493 -0.508 -0.622 RESID 14 (G): ----- ----- ----- 1.101 ----- -0.528 RESID 15 (T): ----- 0.111 ----- -1.765 0.810 0.300 RESID 16 (I): ----- -0.104 ----- 1.903 -0.393 0.197 RESID 17 (S): ----- 0.288 ----- -1.572 0.776 0.689 RESID 18 (I): ----- 0.723 ----- 0.005 -1.775 0.627 RESID 19 (S): ----- 1.302 ----- -1.350 0.436 0.727 RESID 20 (Q): ----- 0.803 ----- 2.506 0.892 0.410 RESID 21 (L): ----- 0.143 ----- 1.076 -0.505 0.184 RESID 22 (N): ----- -0.248 ----- -0.538 0.128 0.286 RESID 23 (K): ----- -0.032 ----- -0.105 1.234 ----- RESID 24 (N): ----- 0.430 ----- -0.112 1.653 0.143 RESID 25 (V): ----- 0.456 ----- 0.172 3.021 0.626 RESID 26 (W): ----- 0.060 ----- -0.180 -2.716 0.295 RESID 27 (V): ----- 0.261 ----- 0.648 0.930 1.277 RESID 28 (H): ----- 0.246 ----- -0.082 1.338 -0.204 RESID 29 (T): ----- 0.859 ----- 0.054 2.058 0.461 RESID 30 (E): ----- 0.352 ----- 0.978 ----- 0.378 RESID 31 (L): ----- -0.080 ----- -0.954 -3.704 0.583 RESID 32 (G): ----- ----- ----- -1.911 ----- 0.643 RESID 33 (S): ----- 0.594 ----- -2.042 0.376 -0.804 RESID 34 (F): ----- -0.012 ----- -1.058 1.851 0.310 RESID 35 (N): ----- -0.326 ----- 0.423 -1.694 ----- RESID 36 (G): ----- ----- ----- 0.559 ----- 0.541 RESID 37 (E): ----- 0.099 ----- -0.111 0.456 -0.081 RESID 38 (A): ----- 0.347 ----- -0.268 0.171 -0.119 RESID 39 (V): ----- 0.277 ----- 0.042 1.017 0.436 RESID 40 (P): ----- 0.528 ----- -0.143 -0.193 ----- RESID 41 (S): ----- -0.113 ----- 1.802 -0.495 0.250 RESID 42 (N): ----- 1.366 ----- -1.159 1.748 -0.002 RESID 43 (G): ----- ----- ----- 0.108 ----- 0.564 RESID 44 (L): ----- 0.780 ----- -2.405 2.283 1.153 RESID 45 (V): ----- -0.552 ----- 2.140 -0.384 1.057 RESID 46 (L): ----- 0.350 ----- -0.762 -0.450 0.799 RESID 47 (N): ----- 0.358 ----- 1.509 0.523 0.387 RESID 48 (T): ----- 1.112 ----- -2.202 2.457 0.047 RESID 49 (S): ----- -0.280 ----- 2.406 0.440 ----- RESID 50 (K): ----- 0.196 ----- -0.557 -0.734 0.846 RESID 51 (G): ----- ----- ----- 0.125 ----- -0.135 RESID 52 (L): ----- 0.722 ----- -1.911 1.510 0.911 RESID 53 (V): ----- 0.328 ----- -1.072 -1.104 0.903 RESID 54 (L): ----- 0.568 ----- -0.586 -0.368 -0.341 RESID 55 (V): ----- 0.500 ----- 0.457 -0.205 0.674 RESID 56 (D): ----- -0.122 ----- 5.433 -0.118 1.728 RESID 57 (S): ----- -0.139 ----- -4.322 1.853 0.254 RESID 58 (S): ----- -0.552 ----- 0.880 -0.449 -0.652 RESID 59 (W): ----- -0.646 ----- -1.728 0.608 -1.183 RESID 60 (D): ----- -0.453 ----- -0.994 -0.901 -0.466 RESID 61 (D): ----- 0.184 ----- 1.730 1.377 0.105 RESID 62 (K): ----- -0.098 ----- 1.591 -0.244 -0.054 RESID 63 (L): ----- -0.124 ----- 0.578 1.070 2.248 RESID 64 (T): ----- 0.318 ----- 1.191 0.087 -0.616 RESID 65 (K): ----- -0.339 ----- 1.521 0.213 0.981 RESID 66 (E): ----- -0.184 ----- 2.485 -0.571 -0.140 RESID 67 (L): ----- -0.276 ----- 2.353 -1.681 0.979 RESID 68 (I): ----- -0.322 ----- 0.835 0.160 0.128 RESID 69 (E): ----- -0.204 ----- ----- ----- 0.068 RESID 70 (M): ----- -0.461 ----- 1.431 -0.192 1.068 RESID 71 (V): ----- 0.205 ----- -0.025 -0.246 1.136 RESID 72 (E): ----- -0.032 ----- 3.794 0.983 1.143 RESID 73 (K): ----- -0.271 ----- 1.508 -1.725 -0.212 RESID 74 (K): ----- -0.320 ----- 1.213 -1.012 ----- RESID 75 (F): ----- -0.074 ----- 1.960 0.263 0.852 RESID 76 (Q): ----- 0.085 ----- -0.244 -0.066 -0.521 RESID 77 (K): ----- 0.132 ----- -0.063 1.199 -0.563 RESID 78 (R): ----- 0.037 ----- -0.100 -0.463 -0.192 RESID 79 (V): ----- 0.255 ----- -0.015 -0.196 1.130 RESID 80 (T): ----- 0.106 ----- 1.942 -0.961 0.720 RESID 81 (D): ----- 0.883 ----- -1.100 3.409 -0.476 RESID 82 (V): ----- 0.782 ----- -1.708 2.091 0.486 RESID 83 (I): ----- 0.345 ----- -1.038 2.683 -0.016 RESID 84 (I): ----- 0.585 ----- -0.902 -1.370 0.021 RESID 85 (T): ----- 0.105 ----- 1.218 -0.347 2.479 RESID 86 (H): ----- -0.453 ----- 5.266 -3.950 -0.121 RESID 87 (A): ----- 0.080 ----- -0.068 -0.986 0.227 RESID 88 (H): ----- 0.791 ----- -2.341 1.247 -1.325 RESID 89 (A): ----- -0.567 ----- 0.651 0.541 0.244 RESID 90 (D): ----- -1.577 ----- 2.808 -3.700 -0.219 RESID 91 (R): ----- -0.453 ----- -1.305 ----- -1.148 RESID 92 (I): ----- -0.659 ----- 1.008 5.803 -0.583 RESID 93 (G): ----- ----- ----- -0.197 ----- 0.516 RESID 94 (G): ----- ----- ----- 0.855 ----- -0.662 RESID 95 (I): ----- 0.270 ----- -0.665 -0.282 0.103 RESID 96 (K): ----- -0.191 ----- 2.025 -0.117 0.848 RESID 97 (T): ----- -0.203 ----- 0.778 -0.439 0.651 RESID 98 (L): ----- -0.068 ----- 0.040 -1.899 -0.549 RESID 99 (K): ----- -0.014 ----- 0.992 -0.302 0.817 RESID 100 (E): ----- -0.038 ----- 0.487 0.082 0.554 RESID 101 (R): ----- -0.008 ----- -0.799 -0.434 -0.045 RESID 102 (G): ----- ----- ----- 1.536 ----- -0.321 RESID 103 (I): ----- -0.355 ----- -0.542 -0.148 0.561 RESID 104 (K): ----- -0.370 ----- 2.921 -0.704 -0.808 RESID 105 (A): ----- 0.240 ----- -0.962 -0.935 0.007 RESID 106 (H): ----- 0.672 ----- -1.148 -0.860 1.375 RESID 107 (S): ----- 0.401 ----- 1.301 2.218 0.273 RESID 108 (T): ----- 0.440 ----- 0.630 1.026 1.711 RESID 109 (A): ----- -0.027 ----- 1.060 -0.707 0.277 RESID 110 (L): ----- 0.113 ----- 0.502 -1.032 0.479 RESID 111 (T): ----- 0.032 ----- -0.545 -1.027 0.479 RESID 112 (A): ----- -0.519 ----- 1.835 -1.220 -0.077 RESID 113 (E): ----- 0.016 ----- 0.262 0.024 0.371 RESID 114 (L): ----- -0.223 ----- 1.322 -1.012 1.018 RESID 115 (A): ----- 0.090 ----- 0.857 0.255 1.262 RESID 116 (K): ----- 0.271 ----- 0.684 0.322 -0.104 RESID 117 (K): ----- ----- ----- ----- 0.482 0.155 RESID 118 (N): ----- 0.154 ----- -0.947 -1.197 0.096 RESID 119 (G): ----- ----- ----- 1.151 ----- 0.061 RESID 120 (Y): ----- 0.503 ----- -1.460 1.601 0.942 RESID 121 (E): ----- -0.207 ----- 0.289 0.178 -0.837 RESID 122 (E): ----- 0.277 ----- -1.284 2.188 0.125 RESID 123 (P): ----- 0.328 ----- -0.596 -1.761 ----- RESID 124 (L): ----- -0.042 ----- 1.261 2.298 0.510 RESID 125 (G): ----- ----- ----- 1.928 ----- -0.465 RESID 126 (D): ----- -0.305 ----- 0.374 -1.694 1.639 RESID 127 (L): ----- -0.204 ----- 1.319 -5.077 0.843 RESID 128 (Q): ----- -0.015 ----- -1.037 -0.587 -0.279 RESID 129 (T): ----- 0.342 ----- 3.419 -1.260 0.123 RESID 130 (V): ----- 0.772 ----- 1.177 -1.173 0.099 RESID 131 (T): ----- 0.165 ----- 0.807 0.232 0.362 RESID 132 (N): ----- 0.558 ----- -0.311 2.713 0.441 RESID 133 (L): ----- 0.182 ----- -0.620 2.696 1.041 RESID 134 (K): ----- 0.140 ----- 0.736 -0.677 0.503 RESID 135 (F): ----- 0.066 ----- -1.965 1.659 0.687 RESID 136 (G): ----- ----- ----- 0.816 ----- 0.107 RESID 137 (N): ----- -0.228 ----- 0.985 0.153 ----- RESID 138 (M): ----- 0.390 ----- -0.329 -2.227 0.812 RESID 139 (K): ----- 0.058 ----- 0.621 0.804 -0.582 RESID 140 (V): ----- -0.096 ----- 1.050 0.432 -0.121 RESID 141 (E): ----- 0.689 ----- -1.249 0.811 0.284 RESID 142 (T): ----- 0.749 ----- -2.217 -1.033 1.247 RESID 143 (F): ----- 1.077 ----- -3.392 0.072 ----- RESID 144 (Y): ----- 0.388 ----- -0.047 -1.088 1.203 RESID 145 (P): ----- -0.520 ----- -0.847 -0.163 ----- RESID 146 (G): ----- ----- ----- -0.978 ----- ----- RESID 147 (K): ----- -0.270 ----- 0.605 1.462 -0.078 RESID 148 (G): ----- ----- ----- 2.147 ----- 0.217 RESID 149 (H): ----- -0.779 ----- 0.940 -2.837 -0.985 RESID 150 (T): ----- -0.131 ----- 0.458 0.861 0.477 RESID 151 (E): ----- -0.277 ----- -1.703 0.717 0.740 RESID 152 (D): ----- -0.173 ----- 2.284 2.694 1.334 RESID 153 (N): ----- -0.089 ----- 1.294 -0.992 -1.125 RESID 154 (I): ----- 0.812 ----- 0.415 0.122 0.488 RESID 155 (V): ----- 0.290 ----- -0.323 -1.406 0.112 RESID 156 (V): ----- 0.659 ----- -0.507 0.545 0.383 RESID 157 (W): ----- 0.559 ----- -1.087 0.259 0.990 RESID 158 (L): ----- 0.409 ----- -0.889 -1.646 1.173 RESID 159 (P): ----- -0.583 ----- 0.476 2.310 ----- RESID 160 (Q): ----- -0.121 ----- 0.815 -2.161 0.619 RESID 161 (Y): ----- 0.153 ----- -1.322 2.966 ----- RESID 162 (N): ----- -0.443 ----- 0.628 -0.586 -0.272 RESID 163 (I): ----- 0.181 ----- -0.066 3.002 -1.072 RESID 164 (L): ----- 0.220 ----- -0.907 0.630 0.847 RESID 165 (V): ----- -0.309 ----- 0.948 -1.174 1.920 RESID 166 (G): ----- ----- ----- -0.798 ----- -0.017 RESID 167 (G): ----- ----- ----- 0.441 ----- 0.194 RESID 168 (C): ----- 0.113 ----- 2.268 3.601 -0.376 RESID 169 (L): ----- -0.464 ----- -1.380 1.747 -1.355 RESID 170 (V): ----- 0.222 ----- -0.907 1.843 0.284 RESID 171 (K): ----- 0.245 ----- -3.167 -1.411 -0.189 RESID 172 (S): ----- -0.031 ----- 0.251 -0.042 -0.356 RESID 173 (T): ----- -0.489 ----- 0.156 -0.421 -0.479 RESID 174 (S): ----- 0.018 ----- 0.344 0.162 -0.162 RESID 175 (A): ----- 0.372 ----- -0.358 0.142 0.395 RESID 176 (K): ----- 0.142 ----- -2.326 -0.861 0.297 RESID 177 (D): ----- 0.070 ----- -0.089 0.595 0.317 RESID 178 (L): ----- -0.118 ----- -1.055 -0.002 -0.182 RESID 179 (G): ----- ----- ----- 0.948 ----- 1.034 RESID 180 (N): ----- 0.020 ----- 0.398 -0.694 0.202 RESID 181 (V): ----- 0.125 ----- -1.024 0.144 0.227 RESID 182 (A): ----- 0.084 ----- 1.144 -0.658 0.091 RESID 183 (D): ----- 0.202 ----- -0.669 1.605 -0.332 RESID 184 (A): ----- -0.186 ----- 0.185 -0.172 -0.137 RESID 185 (Y): ----- -0.114 ----- -0.429 0.258 0.019 RESID 186 (V): ----- 0.068 ----- 2.674 0.118 0.135 RESID 187 (N): ----- 0.159 ----- 0.043 -0.530 0.274 RESID 188 (E): ----- 0.139 ----- 0.730 0.810 0.361 RESID 189 (W): ----- 0.311 ----- -2.170 1.473 -0.713 RESID 190 (S): ----- -0.087 ----- 0.450 -0.690 0.101 RESID 191 (T): ----- -0.107 ----- 0.428 -0.228 -0.513 RESID 192 (S): ----- 0.117 ----- -0.068 -0.770 0.324 RESID 193 (I): ----- -0.036 ----- 0.638 -0.727 -0.386 RESID 194 (E): ----- 0.048 ----- 1.427 -0.150 0.894 RESID 195 (N): ----- -0.225 ----- 0.295 -2.703 0.722 RESID 196 (V): ----- 0.014 ----- 1.423 -0.299 0.016 RESID 197 (L): ----- -0.208 ----- -0.307 0.854 0.106 RESID 198 (K): ----- -0.075 ----- -0.127 1.390 0.493 RESID 199 (R): ----- -0.015 ----- 1.359 0.887 -0.243 RESID 200 (Y): ----- 0.043 ----- -2.240 -2.494 0.104 RESID 201 (R): ----- -0.336 ----- 1.112 -0.219 -0.641 RESID 202 (N): ----- 0.085 ----- -0.461 -0.702 0.124 RESID 203 (I): ----- -0.181 ----- -0.534 2.898 0.307 RESID 204 (N): ----- 0.374 ----- 0.764 -1.679 0.497 RESID 205 (A): ----- 0.337 ----- -0.294 0.304 -0.091 RESID 206 (V): ----- 0.368 ----- 0.353 0.809 0.352 RESID 207 (V): ----- 0.140 ----- -0.226 1.837 0.544 RESID 208 (P): ----- -0.002 ----- -0.426 -0.099 ----- RESID 209 (G): ----- ----- ----- 2.106 ----- -1.047 RESID 210 (H): ----- -0.464 ----- 0.397 -0.146 -0.241 RESID 211 (G): ----- ----- ----- -1.769 ----- 0.837 RESID 212 (E): ----- -0.268 ----- 2.033 -1.804 0.546 RESID 213 (V): ----- -0.040 ----- 0.024 0.126 -0.053 RESID 214 (G): ----- ----- ----- 0.236 ----- -0.515 RESID 215 (D): ----- 0.230 ----- -0.476 -0.574 0.669 RESID 216 (K): ----- -0.114 ----- 1.439 0.127 -0.057 RESID 217 (G): ----- ----- ----- 0.311 ----- 0.930 RESID 218 (L): ----- 0.326 ----- 2.020 -0.068 0.644 RESID 219 (L): ----- -0.073 ----- 2.050 -0.394 0.300 RESID 220 (L): ----- 0.166 ----- 0.237 -1.203 -0.512 RESID 221 (H): ----- 0.282 ----- -0.382 0.225 0.586 RESID 222 (T): ----- 0.782 ----- 2.284 0.225 -0.478 RESID 223 (L): ----- 0.149 ----- -0.043 0.135 0.180 RESID 224 (D): ----- 0.056 ----- 0.890 -0.066 -0.586 RESID 225 (L): ----- -0.008 ----- 0.290 0.179 0.195 RESID 226 (L): ----- -0.052 ----- -0.752 1.433 -0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 243 Average Difference: -0.079 +/- 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: 1.397 ppm Count: 222 Average Difference: -0.202 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 199 Average Difference: -0.084 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 210 Average Difference: -0.238 +/- 0.637 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.534 -0.129 RESID 3 (K): CA 56.151 56.151 56.175 -0.024 RESID 3 (K): H 8.477 8.477 8.311 0.166 RESID 4 (V): HA 4.189 4.189 4.400 -0.211 RESID 4 (V): CA 62.161 62.161 60.670 1.490 RESID 4 (V): H 8.249 8.249 8.219 0.030 RESID 5 (E): HA 4.400 4.400 4.514 -0.114 RESID 5 (E): CA 56.208 56.208 56.257 -0.049 RESID 5 (E): CB 30.651 30.651 29.352 1.299 RESID 6 (K): HA 4.461 4.461 4.575 -0.114 RESID 6 (K): CA 56.066 56.066 55.764 0.302 RESID 6 (K): CB 33.256 33.256 33.850 -0.594 RESID 6 (K): H 8.391 8.391 7.861 0.530 RESID 7 (T): HA 4.325 4.325 4.674 -0.349 RESID 7 (T): CA 63.394 63.394 61.091 2.303 RESID 7 (T): CB 69.625 69.625 70.901 -1.276 RESID 7 (T): H 8.378 8.378 8.196 0.182 RESID 8 (V): HA 5.177 5.177 3.956 1.221 RESID 8 (V): CA 61.341 61.341 63.009 -1.668 RESID 8 (V): CB 34.907 34.907 31.913 2.994 RESID 8 (V): H 8.160 8.160 8.451 -0.291 RESID 9 (I): HA 4.512 4.512 4.398 0.114 RESID 9 (I): CA 60.353 60.353 59.725 0.628 RESID 9 (I): CB 40.270 40.270 38.406 1.864 RESID 9 (I): H 9.317 9.317 8.387 0.930 RESID 10 (K): HA 5.603 5.603 5.078 0.525 RESID 10 (K): CA 54.527 54.527 54.870 -0.343 RESID 10 (K): CB 37.068 37.068 36.391 0.678 RESID 10 (K): H 8.585 8.585 8.138 0.447 RESID 11 (N): HA 4.827 4.827 4.813 0.014 RESID 11 (N): CA 51.781 51.781 52.636 -0.855 RESID 11 (N): CB 37.655 37.655 39.127 -1.472 RESID 11 (N): H 8.480 8.480 8.241 0.239 RESID 12 (E): HA 4.097 4.097 4.256 -0.159 RESID 12 (E): CA 60.285 60.285 58.414 1.871 RESID 12 (E): CB 29.696 29.696 29.385 0.311 RESID 12 (E): H 8.954 8.954 8.837 0.117 RESID 13 (T): HA 4.349 4.349 4.490 -0.141 RESID 13 (T): CA 61.505 61.505 63.294 -1.789 RESID 13 (T): CB 69.555 69.555 70.698 -1.143 RESID 13 (T): H 7.458 7.458 8.182 -0.724 RESID 14 (G): CA 46.221 46.221 44.935 1.286 RESID 14 (G): H 7.697 7.697 7.957 -0.260 RESID 15 (T): HA 4.224 4.224 4.028 0.196 RESID 15 (T): CA 63.060 63.060 65.745 -2.685 RESID 15 (T): CB 70.027 70.027 69.335 0.692 RESID 15 (T): H 8.184 8.184 7.840 0.344 RESID 16 (I): HA 5.043 5.043 5.112 -0.069 RESID 16 (I): CA 61.327 61.327 59.439 1.888 RESID 16 (I): CB 41.857 41.857 42.483 -0.626 RESID 16 (I): H 7.896 7.896 8.114 -0.218 RESID 17 (S): HA 5.620 5.620 5.203 0.417 RESID 17 (S): CA 56.386 56.386 58.073 -1.687 RESID 17 (S): CB 66.695 66.695 65.635 1.060 RESID 17 (S): H 9.189 9.189 8.380 0.809 RESID 18 (I): HA 5.915 5.915 5.183 0.732 RESID 18 (I): CA 59.398 59.398 59.305 0.093 RESID 18 (I): CB 40.734 40.734 42.323 -1.589 RESID 18 (I): H 9.456 9.456 8.711 0.745 RESID 19 (S): HA 5.696 5.696 4.393 1.303 RESID 19 (S): CA 56.332 56.332 57.448 -1.116 RESID 19 (S): CB 65.676 65.676 65.200 0.477 RESID 19 (S): H 9.407 9.407 8.642 0.765 RESID 20 (Q): HA 2.930 2.930 2.109 0.821 RESID 20 (Q): CA 58.384 58.384 55.896 2.488 RESID 20 (Q): CB 29.037 29.037 28.110 0.927 RESID 20 (Q): H 8.378 8.378 8.081 0.297 RESID 21 (L): HA 4.521 4.521 4.248 0.273 RESID 21 (L): CA 56.288 56.288 54.632 1.656 RESID 21 (L): CB 42.822 42.822 42.823 -0.001 RESID 21 (L): H 8.653 8.653 8.475 0.178 RESID 22 (N): HA 4.484 4.484 4.853 -0.369 RESID 22 (N): CA 52.416 52.416 52.062 0.354 RESID 22 (N): CB 39.386 39.386 39.818 -0.432 RESID 22 (N): H 8.300 8.300 7.942 0.358 RESID 23 (K): HA 3.998 3.998 4.039 -0.041 RESID 23 (K): CA 60.115 60.115 59.406 0.709 RESID 23 (K): CB 32.364 32.364 32.529 -0.165 RESID 24 (N): HA 5.214 5.214 4.825 0.389 RESID 24 (N): CA 54.183 54.183 51.784 2.399 RESID 24 (N): CB 40.607 40.607 37.643 2.964 RESID 24 (N): H 8.401 8.401 8.113 0.288 RESID 25 (V): HA 4.889 4.889 4.560 0.329 RESID 25 (V): CA 62.557 62.557 62.320 0.237 RESID 25 (V): CB 33.866 33.866 34.540 -0.674 RESID 25 (V): H 7.683 7.683 7.180 0.503 RESID 26 (W): HA 5.391 5.391 5.386 0.005 RESID 26 (W): CA 55.442 55.442 55.536 -0.094 RESID 26 (W): CB 31.048 31.048 33.921 -2.873 RESID 26 (W): H 9.543 9.543 9.168 0.375 RESID 27 (V): HA 4.849 4.849 4.575 0.274 RESID 27 (V): CA 61.778 61.778 61.409 0.369 RESID 27 (V): CB 34.214 34.214 32.973 1.241 RESID 27 (V): H 9.990 9.990 8.725 1.265 RESID 28 (H): HA 5.792 5.792 5.435 0.357 RESID 28 (H): CA 53.735 53.735 53.980 -0.245 RESID 28 (H): CB 32.822 32.822 31.619 1.204 RESID 28 (H): H 8.539 8.539 8.675 -0.136 RESID 29 (T): HA 6.150 6.150 4.931 1.219 RESID 29 (T): CA 61.191 61.191 61.566 -0.375 RESID 29 (T): CB 72.886 72.886 71.211 1.675 RESID 29 (T): H 9.426 9.426 8.913 0.513 RESID 30 (E): HA 6.002 6.002 5.484 0.518 RESID 30 (E): CA 54.716 54.716 53.559 1.157 RESID 30 (E): H 8.932 8.932 8.357 0.575 RESID 31 (L): HA 4.670 4.670 4.992 -0.322 RESID 31 (L): CA 53.856 53.856 53.622 0.234 RESID 31 (L): CB 42.507 42.507 45.492 -2.985 RESID 31 (L): H 8.724 8.724 8.130 0.594 RESID 32 (G): CA 42.653 42.653 43.548 -0.895 RESID 32 (G): H 8.197 8.197 7.950 0.247 RESID 33 (S): HA 4.927 4.927 4.536 0.391 RESID 33 (S): CA 56.653 56.653 57.182 -0.529 RESID 33 (S): CB 63.986 63.986 66.061 -2.075 RESID 33 (S): H 7.519 7.519 7.591 -0.072 RESID 34 (F): HA 4.730 4.730 4.603 0.127 RESID 34 (F): CA 57.640 57.640 58.192 -0.552 RESID 34 (F): CB 41.378 41.378 39.848 1.530 RESID 34 (F): H 8.754 8.754 8.738 0.016 RESID 35 (N): HA 4.270 4.270 4.436 -0.166 RESID 35 (N): CA 53.816 53.816 55.206 -1.390 RESID 35 (N): CB 37.514 37.514 37.580 -0.066 RESID 36 (G): CA 45.483 45.483 45.367 0.116 RESID 36 (G): H 8.494 8.494 8.310 0.183 RESID 37 (E): HA 4.624 4.624 4.401 0.223 RESID 37 (E): CA 54.568 54.568 55.063 -0.495 RESID 37 (E): CB 32.392 32.392 32.168 0.224 RESID 37 (E): H 7.754 7.754 7.820 -0.066 RESID 38 (A): HA 4.914 4.914 4.407 0.507 RESID 38 (A): CA 51.302 51.302 52.426 -1.124 RESID 38 (A): CB 19.199 19.199 19.806 -0.607 RESID 38 (A): H 8.453 8.453 8.322 0.132 RESID 39 (V): HA 4.789 4.789 4.619 0.170 RESID 39 (V): CA 58.905 58.905 58.131 0.774 RESID 39 (V): CB 34.860 34.860 35.332 -0.472 RESID 39 (V): H 8.447 8.447 7.737 0.710 RESID 40 (P): HA 5.799 5.799 5.276 0.523 RESID 40 (P): CA 62.313 62.313 62.843 -0.530 RESID 40 (P): CB 32.383 32.383 33.035 -0.652 RESID 41 (S): HA 4.786 4.786 4.771 0.015 RESID 41 (S): CA 57.995 57.995 56.368 1.627 RESID 41 (S): CB 65.219 65.219 64.067 1.152 RESID 41 (S): H 9.150 9.150 8.885 0.265 RESID 42 (N): HA 6.324 6.324 4.517 1.807 RESID 42 (N): CA 51.229 51.229 54.278 -3.049 RESID 42 (N): CB 42.875 42.875 39.148 3.727 RESID 42 (N): H 8.497 8.497 8.390 0.107 RESID 43 (G): CA 44.119 44.119 45.012 -0.893 RESID 43 (G): H 8.680 8.680 7.911 0.769 RESID 44 (L): HA 5.738 5.738 4.974 0.764 RESID 44 (L): CA 53.088 53.088 55.561 -2.473 RESID 44 (L): CB 49.706 49.706 47.392 2.314 RESID 44 (L): H 9.087 9.087 7.838 1.249 RESID 45 (V): HA 4.574 4.574 5.170 -0.596 RESID 45 (V): CA 62.195 62.195 59.874 2.321 RESID 45 (V): CB 34.244 34.244 35.000 -0.756 RESID 45 (V): H 10.055 10.055 9.013 1.042 RESID 46 (L): HA 5.150 5.150 4.832 0.318 RESID 46 (L): CA 52.895 52.895 53.314 -0.419 RESID 46 (L): CB 42.210 42.210 43.320 -1.110 RESID 46 (L): H 9.551 9.551 8.664 0.887 RESID 47 (N): HA 4.692 4.692 4.600 0.092 RESID 47 (N): CA 52.184 52.184 51.531 0.653 RESID 47 (N): CB 37.987 37.987 37.425 0.562 RESID 47 (N): H 8.851 8.851 8.053 0.798 RESID 48 (T): HA 5.213 5.213 4.228 0.985 RESID 48 (T): CA 60.090 60.090 61.833 -1.743 RESID 48 (T): CB 71.958 71.958 70.036 1.922 RESID 48 (T): H 7.355 7.355 7.374 -0.019 RESID 49 (S): HA 4.309 4.309 4.613 -0.304 RESID 49 (S): CA 60.304 60.304 57.952 2.352 RESID 49 (S): CB 62.910 62.910 62.825 0.085 RESID 50 (K): HA 4.717 4.717 4.549 0.168 RESID 50 (K): CA 54.915 54.915 55.302 -0.387 RESID 50 (K): CB 33.337 33.337 33.774 -0.437 RESID 50 (K): H 8.146 8.146 7.334 0.812 RESID 51 (G): CA 44.595 44.595 44.522 0.073 RESID 51 (G): H 7.324 7.324 7.494 -0.170 RESID 52 (L): HA 5.201 5.201 4.590 0.611 RESID 52 (L): CA 53.686 53.686 55.570 -1.884 RESID 52 (L): CB 44.123 44.123 42.532 1.591 RESID 52 (L): H 9.021 9.021 8.211 0.810 RESID 53 (V): HA 4.881 4.881 4.487 0.394 RESID 53 (V): CA 59.764 59.764 60.585 -0.821 RESID 53 (V): CB 34.605 34.605 35.121 -0.516 RESID 53 (V): H 8.604 8.604 7.769 0.835 RESID 54 (L): HA 5.663 5.663 5.087 0.576 RESID 54 (L): CA 52.640 52.640 53.360 -0.720 RESID 54 (L): CB 43.750 43.750 43.704 0.046 RESID 54 (L): H 8.580 8.580 8.730 -0.150 RESID 55 (V): HA 4.390 4.390 3.840 0.550 RESID 55 (V): CA 64.123 64.123 64.639 -0.516 RESID 55 (V): CB 31.141 31.141 31.828 -0.687 RESID 55 (V): H 9.383 9.383 8.723 0.660 RESID 56 (D): HA 4.671 4.671 4.690 -0.019 RESID 56 (D): CA 58.477 58.477 53.102 5.375 RESID 56 (D): CB 41.676 41.676 42.153 -0.477 RESID 56 (D): H 9.295 9.295 7.606 1.689 RESID 57 (S): HA 4.403 4.403 4.316 0.087 RESID 57 (S): CA 55.002 55.002 58.828 -3.826 RESID 57 (S): CB 65.986 65.986 64.130 1.856 RESID 57 (S): H 8.292 8.292 8.162 0.130 RESID 58 (S): HA 4.451 4.451 4.801 -0.350 RESID 58 (S): CA 57.535 57.535 57.030 0.505 RESID 58 (S): CB 64.055 64.055 64.269 -0.214 RESID 58 (S): H 7.694 7.694 8.123 -0.429 RESID 59 (W): HA 4.256 4.256 4.796 -0.540 RESID 59 (W): CA 58.455 58.455 60.063 -1.608 RESID 59 (W): CB 31.091 31.091 30.348 0.743 RESID 59 (W): H 7.501 7.501 8.787 -1.286 RESID 60 (D): HA 4.609 4.609 5.166 -0.557 RESID 60 (D): CA 52.535 52.535 53.493 -0.958 RESID 60 (D): CB 42.808 42.808 45.168 -2.360 RESID 60 (D): H 7.353 7.353 7.575 -0.222 RESID 61 (D): HA 4.589 4.589 4.242 0.347 RESID 61 (D): CA 59.208 59.208 57.801 1.407 RESID 61 (D): CB 42.248 42.248 40.606 1.642 RESID 61 (D): H 8.815 8.815 8.680 0.135 RESID 62 (K): HA 4.097 4.097 4.213 -0.116 RESID 62 (K): CA 60.055 60.055 58.049 2.006 RESID 62 (K): CB 32.142 32.142 32.534 -0.392 RESID 62 (K): H 8.207 8.207 8.170 0.037 RESID 63 (L): HA 4.212 4.212 4.280 -0.068 RESID 63 (L): CA 57.786 57.786 57.344 0.442 RESID 63 (L): CB 43.917 43.917 42.661 1.256 RESID 63 (L): H 9.540 9.540 7.896 1.644 RESID 64 (T): HA 4.240 4.240 3.968 0.272 RESID 64 (T): CA 67.679 67.679 66.083 1.596 RESID 64 (T): CB 68.510 68.510 68.374 0.136 RESID 64 (T): H 7.694 7.694 8.614 -0.920 RESID 65 (K): HA 3.685 3.685 3.957 -0.272 RESID 65 (K): CA 61.029 61.029 59.963 1.066 RESID 65 (K): CB 32.490 32.490 32.324 0.166 RESID 65 (K): H 8.611 8.611 7.589 1.022 RESID 66 (E): HA 4.056 4.056 4.111 -0.055 RESID 66 (E): CA 59.828 59.828 58.008 1.820 RESID 66 (E): CB 29.380 29.380 29.736 -0.356 RESID 66 (E): H 7.582 7.582 7.810 -0.228 RESID 67 (L): HA 4.041 4.041 4.289 -0.248 RESID 67 (L): CA 58.644 58.644 56.373 2.271 RESID 67 (L): CB 41.629 41.629 43.384 -1.755 RESID 67 (L): H 8.488 8.488 7.521 0.967 RESID 68 (I): HA 3.440 3.440 3.688 -0.248 RESID 68 (I): CA 65.421 65.421 64.779 0.642 RESID 68 (I): CB 37.573 37.573 37.399 0.174 RESID 68 (I): H 8.301 8.301 8.566 -0.265 RESID 69 (E): HA 4.051 4.051 4.220 -0.169 RESID 69 (E): H 8.322 8.322 7.786 0.536 RESID 70 (M): HA 4.058 4.058 4.489 -0.431 RESID 70 (M): CA 59.758 59.758 58.060 1.698 RESID 70 (M): CB 33.781 33.781 33.972 -0.191 RESID 70 (M): H 8.430 8.430 7.611 0.819 RESID 71 (V): HA 4.015 4.015 3.748 0.267 RESID 71 (V): CA 65.416 65.416 65.477 -0.061 RESID 71 (V): CB 30.979 30.979 31.280 -0.301 RESID 71 (V): H 8.478 8.478 7.401 1.077 RESID 72 (E): HA 4.522 4.522 4.529 -0.007 RESID 72 (E): CA 60.104 60.104 56.394 3.710 RESID 72 (E): CB 28.779 28.779 27.829 0.950 RESID 72 (E): H 8.827 8.827 7.678 1.149 RESID 73 (K): HA 4.115 4.115 4.368 -0.253 RESID 73 (K): CA 58.927 58.927 57.302 1.625 RESID 73 (K): CB 32.395 32.395 34.072 -1.677 RESID 73 (K): H 7.682 7.682 7.937 -0.255 RESID 74 (K): HA 3.933 3.933 4.309 -0.376 RESID 74 (K): CA 58.415 58.415 56.843 1.572 RESID 74 (K): CB 31.427 31.427 32.778 -1.351 RESID 75 (F): HA 4.454 4.454 4.563 -0.109 RESID 75 (F): CA 58.593 58.593 56.314 2.279 RESID 75 (F): CB 39.159 39.159 39.040 0.119 RESID 75 (F): H 8.154 8.154 7.255 0.899 RESID 76 (Q): HA 3.974 3.974 3.903 0.071 RESID 76 (Q): CA 56.453 56.453 56.778 -0.325 RESID 76 (Q): CB 25.875 25.875 26.015 -0.140 RESID 76 (Q): H 7.800 7.800 8.360 -0.560 RESID 77 (K): HA 4.595 4.595 4.512 0.083 RESID 77 (K): CA 54.703 54.703 54.612 0.091 RESID 77 (K): CB 37.541 37.541 36.599 0.942 RESID 77 (K): H 7.535 7.535 8.219 -0.684 RESID 78 (R): HA 4.537 4.537 4.649 -0.112 RESID 78 (R): CA 54.332 54.332 54.524 -0.192 RESID 78 (R): CB 31.710 31.710 32.243 -0.533 RESID 78 (R): H 8.130 8.130 8.346 -0.216 RESID 79 (V): HA 4.576 4.576 4.215 0.361 RESID 79 (V): CA 62.193 62.193 62.541 -0.348 RESID 79 (V): CB 31.410 31.410 32.187 -0.777 RESID 79 (V): H 10.202 10.202 9.113 1.089 RESID 80 (T): HA 4.620 4.620 4.554 0.066 RESID 80 (T): CA 62.470 62.470 60.436 2.034 RESID 80 (T): CB 69.248 69.248 69.906 -0.659 RESID 80 (T): H 9.041 9.041 8.473 0.569 RESID 81 (D): HA 5.798 5.798 5.113 0.685 RESID 81 (D): CA 53.264 53.264 54.467 -1.203 RESID 81 (D): CB 47.722 47.722 45.078 2.644 RESID 81 (D): H 7.238 7.238 7.723 -0.485 RESID 82 (V): HA 5.561 5.561 4.750 0.811 RESID 82 (V): CA 59.421 59.421 61.214 -1.793 RESID 82 (V): CB 36.410 36.410 34.505 1.905 RESID 82 (V): H 9.434 9.434 8.981 0.453 RESID 83 (I): HA 4.500 4.500 4.172 0.328 RESID 83 (I): CA 61.020 61.020 61.644 -0.624 RESID 83 (I): CB 40.807 40.807 37.949 2.858 RESID 83 (I): H 8.861 8.861 8.960 -0.099 RESID 84 (I): HA 5.056 5.056 4.424 0.632 RESID 84 (I): CA 58.350 58.350 59.169 -0.819 RESID 84 (I): CB 37.697 37.697 37.437 0.260 RESID 84 (I): H 8.597 8.597 8.778 -0.181 RESID 85 (T): HA 4.411 4.411 4.242 0.169 RESID 85 (T): CA 64.165 64.165 63.610 0.555 RESID 85 (T): CB 70.032 70.032 70.182 -0.150 RESID 85 (T): H 11.087 11.087 8.683 2.404 RESID 86 (H): HA 4.750 4.750 5.107 -0.357 RESID 86 (H): CA 58.114 58.114 52.781 5.333 RESID 86 (H): CB 28.153 28.153 31.994 -3.841 RESID 86 (H): H 7.150 7.150 7.287 -0.137 RESID 87 (A): HA 4.341 4.341 4.212 0.129 RESID 87 (A): CA 51.532 51.532 51.536 -0.004 RESID 87 (A): CB 17.393 17.393 18.567 -1.174 RESID 87 (A): H 8.764 8.764 8.293 0.471 RESID 88 (H): HA 5.402 5.402 4.666 0.736 RESID 88 (H): CA 52.580 52.580 54.848 -2.268 RESID 88 (H): CB 35.447 35.447 33.968 1.479 RESID 88 (H): H 6.264 6.264 7.578 -1.314 RESID 89 (A): HA 3.649 3.649 4.175 -0.526 RESID 89 (A): CA 55.973 55.973 55.292 0.681 RESID 89 (A): CB 19.881 19.881 19.217 0.664 RESID 89 (A): H 8.945 8.945 8.789 0.156 RESID 90 (D): HA 2.403 2.403 4.065 -1.662 RESID 90 (D): CA 56.569 56.569 53.894 2.675 RESID 90 (D): CB 36.149 36.149 39.584 -3.435 RESID 90 (D): H 8.199 8.199 8.364 -0.165 RESID 91 (R): HA 3.885 3.885 4.406 -0.521 RESID 91 (R): CA 54.637 54.637 56.219 -1.582 RESID 91 (R): H 6.732 6.732 7.816 -1.084 RESID 92 (I): HA 3.953 3.953 4.560 -0.607 RESID 92 (I): CA 60.877 60.877 60.207 0.670 RESID 92 (I): CB 42.620 42.620 36.967 5.653 RESID 92 (I): H 7.824 7.824 8.363 -0.539 RESID 93 (G): CA 47.287 47.287 47.543 -0.256 RESID 93 (G): H 8.442 8.442 7.934 0.508 RESID 94 (G): CA 44.545 44.545 43.739 0.806 RESID 94 (G): H 7.261 7.261 7.504 -0.243 RESID 95 (I): HA 3.935 3.935 3.684 0.251 RESID 95 (I): CA 63.878 63.878 64.479 -0.601 RESID 95 (I): CB 38.268 38.268 38.483 -0.215 RESID 95 (I): H 8.182 8.182 8.222 -0.040 RESID 96 (K): HA 3.952 3.952 4.106 -0.154 RESID 96 (K): CA 61.362 61.362 58.950 2.412 RESID 96 (K): CB 31.499 31.499 31.732 -0.233 RESID 96 (K): H 9.288 9.288 8.480 0.808 RESID 97 (T): HA 3.855 3.855 4.126 -0.271 RESID 97 (T): CA 67.432 67.432 65.933 1.499 RESID 97 (T): CB 68.034 68.034 68.652 -0.618 RESID 97 (T): H 7.923 7.923 7.699 0.224 RESID 98 (L): HA 3.810 3.810 4.008 -0.198 RESID 98 (L): CA 58.135 58.135 57.463 0.672 RESID 98 (L): CB 39.332 39.332 41.343 -2.011 RESID 98 (L): H 7.697 7.697 8.290 -0.593 RESID 99 (K): HA 4.114 4.114 4.389 -0.275 RESID 99 (K): CA 59.620 59.620 56.402 3.218 RESID 99 (K): CB 31.762 31.762 31.995 -0.233 RESID 99 (K): H 8.292 8.292 7.271 1.021 RESID 100 (E): HA 4.101 4.101 4.427 -0.326 RESID 100 (E): CA 59.229 59.229 57.547 1.682 RESID 100 (E): CB 29.644 29.644 31.661 -2.017 RESID 100 (E): H 8.499 8.499 7.856 0.643 RESID 101 (R): HA 4.427 4.427 4.544 -0.117 RESID 101 (R): CA 55.717 55.717 55.560 0.157 RESID 101 (R): CB 31.584 31.584 30.502 1.082 RESID 101 (R): H 7.511 7.511 7.610 -0.099 RESID 102 (G): CA 46.395 46.395 45.061 1.334 RESID 102 (G): H 7.886 7.886 8.403 -0.517 RESID 103 (I): HA 3.601 3.601 4.274 -0.673 RESID 103 (I): CA 61.475 61.475 60.031 1.444 RESID 103 (I): CB 38.442 38.442 39.252 -0.810 RESID 103 (I): H 8.115 8.115 7.756 0.359 RESID 104 (K): HA 3.994 3.994 4.473 -0.479 RESID 104 (K): CA 57.243 57.243 54.153 3.090 RESID 104 (K): CB 33.070 33.070 33.826 -0.756 RESID 104 (K): H 7.444 7.444 8.282 -0.838 RESID 105 (A): HA 4.942 4.942 4.673 0.269 RESID 105 (A): CA 49.317 49.317 50.285 -0.968 RESID 105 (A): CB 17.978 17.978 18.861 -0.883 RESID 105 (A): H 8.639 8.639 8.692 -0.053 RESID 106 (H): HA 5.102 5.102 4.409 0.693 RESID 106 (H): CA 56.152 56.152 57.482 -1.330 RESID 106 (H): CB 29.570 29.570 30.310 -0.740 RESID 106 (H): H 9.346 9.346 7.928 1.418 RESID 107 (S): HA 4.987 4.987 4.796 0.191 RESID 107 (S): CA 58.507 58.507 57.322 1.185 RESID 107 (S): CB 67.160 67.160 65.162 1.998 RESID 107 (S): H 8.509 8.509 8.268 0.241 RESID 108 (T): HA 4.901 4.901 4.474 0.427 RESID 108 (T): CA 61.886 61.886 60.256 1.630 RESID 108 (T): CB 70.413 70.413 70.617 -0.204 RESID 108 (T): H 10.128 10.128 8.129 1.999 RESID 109 (A): HA 4.157 4.157 3.975 0.182 RESID 109 (A): CA 55.979 55.979 55.373 0.606 RESID 109 (A): CB 17.745 17.745 18.179 -0.434 RESID 109 (A): H 9.041 9.041 9.178 -0.137 RESID 110 (L): HA 4.234 4.234 4.013 0.221 RESID 110 (L): CA 57.791 57.791 58.002 -0.211 RESID 110 (L): CB 40.935 40.935 40.846 0.089 RESID 110 (L): H 8.208 8.208 8.033 0.175 RESID 111 (T): HA 4.068 4.068 4.052 0.016 RESID 111 (T): CA 66.403 66.403 66.891 -0.488 RESID 111 (T): CB 67.638 67.638 68.553 -0.915 RESID 111 (T): H 8.137 8.137 7.415 0.722 RESID 112 (A): HA 3.849 3.849 4.165 -0.316 RESID 112 (A): CA 55.888 55.888 54.448 1.440 RESID 112 (A): CB 17.294 17.294 18.013 -0.719 RESID 112 (A): H 7.444 7.444 7.769 -0.325 RESID 113 (E): HA 4.088 4.088 4.055 0.033 RESID 113 (E): CA 59.386 59.386 59.327 0.059 RESID 113 (E): CB 29.692 29.692 29.631 0.061 RESID 113 (E): H 7.997 7.997 7.739 0.258 RESID 114 (L): HA 4.086 4.086 4.144 -0.058 RESID 114 (L): CA 57.653 57.653 56.859 0.794 RESID 114 (L): CB 41.014 41.014 41.755 -0.741 RESID 114 (L): H 8.540 8.540 7.454 1.086 RESID 115 (A): HA 4.095 4.095 4.024 0.071 RESID 115 (A): CA 56.243 56.243 55.448 0.795 RESID 115 (A): CB 18.388 18.388 18.157 0.231 RESID 115 (A): H 8.820 8.820 7.481 1.339 RESID 116 (K): HA 4.372 4.372 4.073 0.299 RESID 116 (K): CA 59.279 59.279 58.764 0.514 RESID 116 (K): CB 32.241 32.241 31.722 0.519 RESID 116 (K): H 7.623 7.623 7.768 -0.145 RESID 117 (K): CB 32.613 32.613 32.378 0.235 RESID 117 (K): H 8.085 8.085 7.672 0.413 RESID 118 (N): HA 4.912 4.912 4.754 0.158 RESID 118 (N): CA 53.232 53.232 54.169 -0.937 RESID 118 (N): CB 39.311 39.311 40.539 -1.228 RESID 118 (N): H 8.077 8.077 8.230 -0.153 RESID 119 (G): CA 45.904 45.904 44.763 1.141 RESID 119 (G): H 7.781 7.781 7.924 -0.143 RESID 120 (Y): HA 4.833 4.833 4.320 0.513 RESID 120 (Y): CA 57.608 57.608 59.016 -1.408 RESID 120 (Y): CB 40.496 40.496 38.831 1.665 RESID 120 (Y): H 8.299 8.299 7.245 1.054 RESID 121 (E): HA 4.155 4.155 4.355 -0.200 RESID 121 (E): CA 57.018 57.018 55.964 1.054 RESID 121 (E): CB 30.259 30.259 30.177 0.082 RESID 121 (E): H 8.003 8.003 8.917 -0.914 RESID 122 (E): HA 4.397 4.397 4.151 0.246 RESID 122 (E): CA 55.238 55.238 56.301 -1.063 RESID 122 (E): CB 31.703 31.703 29.820 1.883 RESID 122 (E): H 8.268 8.268 8.087 0.181 RESID 123 (P): HA 4.756 4.756 4.446 0.310 RESID 123 (P): CA 61.664 61.664 62.329 -0.665 RESID 123 (P): CB 30.926 30.926 32.462 -1.536 RESID 124 (L): HA 4.005 4.005 4.050 -0.045 RESID 124 (L): CA 57.828 57.828 56.209 1.619 RESID 124 (L): CB 44.024 44.024 41.623 2.401 RESID 124 (L): H 8.829 8.829 8.262 0.567 RESID 125 (G): CA 47.138 47.138 45.672 1.466 RESID 125 (G): H 7.413 7.413 8.173 -0.760 RESID 126 (D): HA 4.473 4.473 4.790 -0.317 RESID 126 (D): CA 54.331 54.331 53.884 0.447 RESID 126 (D): CB 40.297 40.297 42.019 -1.722 RESID 126 (D): H 9.772 9.772 8.073 1.699 RESID 127 (L): HA 4.411 4.411 4.640 -0.229 RESID 127 (L): CA 54.710 54.710 53.356 1.354 RESID 127 (L): CB 41.142 41.142 46.102 -4.960 RESID 127 (L): H 8.521 8.521 7.677 0.844 RESID 128 (Q): HA 4.537 4.537 4.696 -0.159 RESID 128 (Q): CA 54.371 54.371 55.284 -0.913 RESID 128 (Q): CB 29.681 29.681 30.026 -0.345 RESID 128 (Q): H 7.960 7.960 8.240 -0.280 RESID 129 (T): HA 4.434 4.434 4.010 0.424 RESID 129 (T): CA 68.716 68.716 65.653 3.063 RESID 129 (T): CB 67.501 67.501 69.024 -1.523 RESID 129 (T): H 8.444 8.444 8.380 0.064 RESID 130 (V): HA 5.152 5.152 4.312 0.840 RESID 130 (V): CA 62.024 62.024 61.605 0.419 RESID 130 (V): CB 34.541 34.541 34.407 0.134 RESID 130 (V): H 7.549 7.549 7.664 -0.115 RESID 131 (T): HA 4.720 4.720 4.561 0.159 RESID 131 (T): CA 62.271 62.271 61.138 1.133 RESID 131 (T): CB 71.331 71.331 71.212 0.119 RESID 131 (T): H 8.691 8.691 8.984 -0.293 RESID 132 (N): HA 5.409 5.409 5.059 0.350 RESID 132 (N): CA 53.605 53.605 53.495 0.110 RESID 132 (N): CB 40.850 40.850 38.557 2.293 RESID 132 (N): H 9.008 9.008 8.627 0.381 RESID 133 (L): HA 4.521 4.521 4.355 0.166 RESID 133 (L): CA 53.672 53.672 54.287 -0.615 RESID 133 (L): CB 45.607 45.607 42.745 2.862 RESID 133 (L): H 9.245 9.245 8.368 0.877 RESID 134 (K): HA 4.817 4.817 4.605 0.212 RESID 134 (K): CA 55.520 55.520 55.582 -0.062 RESID 134 (K): CB 34.943 34.943 34.574 0.369 RESID 134 (K): H 8.057 8.057 7.792 0.265 RESID 135 (F): HA 4.830 4.830 4.801 0.029 RESID 135 (F): CA 55.512 55.512 56.634 -1.122 RESID 135 (F): CB 41.064 41.064 39.442 1.622 RESID 135 (F): H 8.730 8.730 8.214 0.516 RESID 136 (G): CA 47.668 47.668 44.834 2.834 RESID 136 (G): H 8.873 8.873 8.210 0.663 RESID 137 (N): HA 4.731 4.731 4.414 0.317 RESID 137 (N): CA 53.394 53.394 54.140 -0.746 RESID 137 (N): CB 38.485 38.485 37.931 0.555 RESID 138 (M): HA 5.130 5.130 4.756 0.374 RESID 138 (M): CA 55.040 55.040 54.373 0.667 RESID 138 (M): CB 34.025 34.025 35.666 -1.641 RESID 138 (M): H 8.306 8.306 7.594 0.712 RESID 139 (K): HA 4.787 4.787 4.969 -0.182 RESID 139 (K): CA 55.971 55.971 55.249 0.722 RESID 139 (K): CB 34.958 34.958 33.921 1.037 RESID 139 (K): H 7.939 7.939 8.334 -0.395 RESID 140 (V): HA 4.675 4.675 4.753 -0.078 RESID 140 (V): CA 61.263 61.263 60.417 0.846 RESID 140 (V): CB 36.626 36.626 36.226 0.400 RESID 140 (V): H 8.674 8.674 8.738 -0.064 RESID 141 (E): HA 5.821 5.821 5.242 0.579 RESID 141 (E): CA 54.295 54.295 55.153 -0.858 RESID 141 (E): CB 34.236 34.236 34.087 0.149 RESID 141 (E): H 9.576 9.576 9.305 0.271 RESID 142 (T): HA 5.450 5.450 4.727 0.723 RESID 142 (T): CA 60.561 60.561 62.468 -1.907 RESID 142 (T): CB 68.968 68.968 70.034 -1.066 RESID 142 (T): H 9.592 9.592 8.513 1.079 RESID 143 (F): HA 6.000 6.000 4.690 1.310 RESID 143 (F): CA 54.743 54.743 58.302 -3.559 RESID 143 (F): CB 42.998 42.998 42.893 0.105 RESID 144 (Y): HA 5.283 5.283 4.919 0.364 RESID 144 (Y): CA 53.337 53.337 53.515 -0.178 RESID 144 (Y): CB 38.585 38.585 39.193 -0.608 RESID 144 (Y): H 8.788 8.788 7.915 0.873 RESID 145 (P): HA 3.729 3.729 4.157 -0.428 RESID 145 (P): CA 62.473 62.473 63.501 -1.028 RESID 145 (P): CB 32.527 32.527 32.746 -0.219 RESID 146 (G): CA 43.399 43.399 44.520 -1.121 RESID 147 (K): HA 4.061 4.061 4.395 -0.334 RESID 147 (K): CA 56.102 56.102 55.239 0.863 RESID 147 (K): CB 34.099 34.099 32.899 1.200 RESID 147 (K): H 7.881 7.881 8.067 -0.186 RESID 148 (G): CA 47.594 47.594 45.797 1.797 RESID 148 (G): H 7.956 7.956 7.856 0.100 RESID 149 (H): HA 3.122 3.122 3.961 -0.839 RESID 149 (H): CA 58.862 58.862 57.652 1.210 RESID 149 (H): CB 27.259 27.259 30.505 -3.246 RESID 149 (H): H 6.821 6.821 7.594 -0.773 RESID 150 (T): HA 4.674 4.674 4.797 -0.123 RESID 150 (T): CA 59.460 59.460 58.958 0.502 RESID 150 (T): CB 73.184 73.184 72.233 0.951 RESID 150 (T): H 7.367 7.367 6.866 0.501 RESID 151 (E): HA 3.532 3.532 3.764 -0.232 RESID 151 (E): CA 58.200 58.200 59.273 -1.073 RESID 151 (E): CB 30.725 30.725 29.982 0.743 RESID 151 (E): H 9.712 9.712 9.112 0.600 RESID 152 (D): HA 4.497 4.497 4.610 -0.113 RESID 152 (D): CA 53.742 53.742 51.606 2.136 RESID 152 (D): CB 41.849 41.849 39.372 2.477 RESID 152 (D): H 9.462 9.462 7.856 1.606 RESID 153 (N): HA 4.769 4.769 4.818 -0.049 RESID 153 (N): CA 54.234 54.234 53.039 1.195 RESID 153 (N): CB 39.357 39.357 40.269 -0.912 RESID 153 (N): H 6.492 6.492 7.698 -1.206 RESID 154 (I): HA 5.415 5.415 4.651 0.764 RESID 154 (I): CA 59.877 59.877 59.464 0.413 RESID 154 (I): CB 42.210 42.210 41.768 0.442 RESID 154 (I): H 8.511 8.511 8.004 0.507 RESID 155 (V): HA 5.157 5.157 4.734 0.423 RESID 155 (V): CA 58.866 58.866 60.011 -1.145 RESID 155 (V): CB 33.792 33.792 35.504 -1.712 RESID 155 (V): H 9.101 9.101 8.960 0.141 RESID 156 (V): HA 5.124 5.124 4.322 0.802 RESID 156 (V): CA 60.974 60.974 62.059 -1.085 RESID 156 (V): CB 34.934 34.934 33.717 1.217 RESID 156 (V): H 8.085 8.085 7.726 0.359 RESID 157 (W): HA 5.583 5.583 4.975 0.608 RESID 157 (W): CA 54.349 54.349 55.501 -1.152 RESID 157 (W): CB 34.325 34.325 34.237 0.088 RESID 157 (W): H 10.217 10.217 9.262 0.955 RESID 158 (L): HA 5.203 5.203 4.831 0.372 RESID 158 (L): CA 50.440 50.440 51.363 -0.923 RESID 158 (L): CB 41.222 41.222 42.975 -1.753 RESID 158 (L): H 8.041 8.041 6.968 1.073 RESID 159 (P): HA 3.721 3.721 4.386 -0.665 RESID 159 (P): CA 64.052 64.052 63.632 0.420 RESID 159 (P): CB 32.708 32.708 30.707 2.001 RESID 160 (Q): HA 3.956 3.956 4.021 -0.065 RESID 160 (Q): CA 57.278 57.278 56.191 1.087 RESID 160 (Q): CB 28.404 28.404 30.187 -1.783 RESID 160 (Q): H 8.853 8.853 8.352 0.501 RESID 161 (Y): HA 4.709 4.709 4.566 0.143 RESID 161 (Y): CA 56.464 56.464 57.779 -1.315 RESID 161 (Y): CB 42.225 42.225 39.239 2.986 RESID 162 (N): HA 3.363 3.363 3.743 -0.380 RESID 162 (N): CA 54.803 54.803 54.159 0.644 RESID 162 (N): CB 35.926 35.926 36.579 -0.653 RESID 162 (N): H 7.555 7.555 7.852 -0.297 RESID 163 (I): HA 4.561 4.561 4.326 0.235 RESID 163 (I): CA 60.430 60.430 60.685 -0.255 RESID 163 (I): CB 41.735 41.735 38.496 3.239 RESID 163 (I): H 6.216 6.216 7.345 -1.129 RESID 164 (L): HA 5.357 5.357 4.980 0.377 RESID 164 (L): CA 52.736 52.736 53.925 -1.189 RESID 164 (L): CB 46.315 46.315 45.414 0.901 RESID 164 (L): H 8.933 8.933 7.975 0.958 RESID 165 (V): HA 4.299 4.299 4.485 -0.186 RESID 165 (V): CA 62.192 62.192 60.977 1.216 RESID 165 (V): CB 30.301 30.301 30.796 -0.495 RESID 165 (V): H 10.434 10.434 8.409 2.025 RESID 166 (G): CA 45.835 45.835 46.915 -1.080 RESID 166 (G): H 8.808 8.808 8.783 0.025 RESID 167 (G): CA 45.287 45.287 45.050 0.237 RESID 167 (G): H 7.777 7.777 7.659 0.118 RESID 168 (C): HA 4.461 4.461 4.511 -0.050 RESID 168 (C): CA 63.031 63.031 59.978 3.053 RESID 168 (C): CB 29.612 29.612 25.845 3.767 RESID 168 (C): H 8.204 8.204 8.608 -0.404 RESID 169 (L): HA 3.972 3.972 4.603 -0.631 RESID 169 (L): CA 56.335 56.335 57.984 -1.649 RESID 169 (L): CB 44.130 44.130 42.723 1.407 RESID 169 (L): H 6.680 6.680 8.086 -1.406 RESID 170 (V): HA 4.419 4.419 4.223 0.196 RESID 170 (V): CA 61.204 61.204 62.080 -0.875 RESID 170 (V): CB 34.117 34.117 31.143 2.974 RESID 170 (V): H 7.781 7.781 7.911 -0.130 RESID 171 (K): HA 4.781 4.781 4.398 0.383 RESID 171 (K): CA 52.404 52.404 56.017 -3.613 RESID 171 (K): CB 32.301 32.301 33.767 -1.466 RESID 171 (K): H 8.488 8.488 8.328 0.160 RESID 172 (S): HA 4.594 4.594 4.652 -0.058 RESID 172 (S): CA 57.699 57.699 57.300 0.399 RESID 172 (S): CB 64.263 64.263 64.811 -0.548 RESID 172 (S): H 8.473 8.473 8.690 -0.217 RESID 173 (T): HA 3.100 3.100 3.294 -0.194 RESID 173 (T): CA 64.804 64.804 64.517 0.287 RESID 173 (T): CB 68.111 68.111 68.290 -0.178 RESID 173 (T): H 8.275 8.275 8.830 -0.555 RESID 174 (S): HA 4.345 4.345 4.314 0.031 RESID 174 (S): CA 58.978 58.978 59.211 -0.233 RESID 174 (S): CB 63.409 63.409 63.482 -0.073 RESID 174 (S): H 7.970 7.970 7.615 0.355 RESID 175 (A): HA 4.539 4.539 4.258 0.281 RESID 175 (A): CA 52.727 52.727 53.115 -0.389 RESID 175 (A): CB 19.661 19.661 19.608 0.053 RESID 175 (A): H 7.814 7.814 7.330 0.484 RESID 176 (K): HA 4.610 4.610 4.462 0.148 RESID 176 (K): CA 55.117 55.117 57.362 -2.245 RESID 176 (K): CB 33.117 33.117 33.771 -0.654 RESID 176 (K): H 8.914 8.914 8.712 0.202 RESID 177 (D): HA 4.690 4.690 4.671 0.019 RESID 177 (D): CA 52.828 52.828 53.318 -0.490 RESID 177 (D): CB 42.912 42.912 43.493 -0.581 RESID 177 (D): H 7.867 7.867 7.655 0.212 RESID 178 (L): HA 4.029 4.029 4.203 -0.174 RESID 178 (L): CA 55.498 55.498 56.080 -0.582 RESID 178 (L): CB 42.242 42.242 42.332 -0.090 RESID 178 (L): H 8.333 8.333 8.535 -0.202 RESID 179 (G): CA 45.294 45.294 44.425 0.869 RESID 179 (G): H 8.715 8.715 7.658 1.057 RESID 180 (N): HA 4.676 4.676 4.687 -0.011 RESID 180 (N): CA 53.729 53.729 53.489 0.241 RESID 180 (N): CB 38.246 38.246 39.066 -0.820 RESID 180 (N): H 8.855 8.855 8.703 0.152 RESID 181 (V): HA 4.751 4.751 4.580 0.171 RESID 181 (V): CA 60.486 60.486 61.992 -1.506 RESID 181 (V): CB 31.566 31.566 32.051 -0.485 RESID 181 (V): H 8.524 8.524 8.235 0.289 RESID 182 (A): HA 4.154 4.154 4.141 0.013 RESID 182 (A): CA 55.955 55.955 54.752 1.204 RESID 182 (A): CB 18.480 18.480 18.880 -0.400 RESID 182 (A): H 8.189 8.189 8.078 0.111 RESID 183 (D): HA 4.920 4.920 4.812 0.108 RESID 183 (D): CA 52.898 52.898 53.450 -0.553 RESID 183 (D): CB 41.451 41.451 40.823 0.628 RESID 183 (D): H 8.082 8.082 8.386 -0.304 RESID 184 (A): HA 4.419 4.419 5.041 -0.622 RESID 184 (A): CA 51.222 51.222 51.131 0.091 RESID 184 (A): CB 22.332 22.332 22.304 0.028 RESID 184 (A): H 7.058 7.058 7.246 -0.188 RESID 185 (Y): HA 4.646 4.646 4.816 -0.170 RESID 185 (Y): CA 56.712 56.712 57.241 -0.529 RESID 185 (Y): CB 38.371 38.371 38.374 -0.004 RESID 185 (Y): H 8.844 8.844 8.820 0.024 RESID 186 (V): HA 4.120 4.120 4.005 0.115 RESID 186 (V): CA 67.234 67.234 65.869 1.365 RESID 186 (V): CB 31.720 31.720 31.697 0.023 RESID 186 (V): H 8.626 8.626 8.544 0.082 RESID 187 (N): HA 4.801 4.801 4.571 0.230 RESID 187 (N): CA 55.707 55.707 56.020 -0.313 RESID 187 (N): CB 38.024 38.024 38.607 -0.583 RESID 187 (N): H 8.887 8.887 8.560 0.327 RESID 188 (E): HA 4.505 4.505 4.339 0.166 RESID 188 (E): CA 58.127 58.127 57.831 0.296 RESID 188 (E): CB 31.015 31.015 29.978 1.037 RESID 188 (E): H 7.957 7.957 7.618 0.339 RESID 189 (W): HA 4.712 4.712 4.385 0.327 RESID 189 (W): CA 59.561 59.561 61.369 -1.808 RESID 189 (W): CB 30.777 30.777 29.313 1.464 RESID 189 (W): H 8.065 8.065 8.766 -0.701 RESID 190 (S): HA 4.021 4.021 4.095 -0.074 RESID 190 (S): CA 62.020 62.020 62.188 -0.168 RESID 190 (S): CB 62.016 62.016 62.314 -0.298 RESID 190 (S): H 8.468 8.468 8.137 0.331 RESID 191 (T): HA 4.035 4.035 4.177 -0.142 RESID 191 (T): CA 66.332 66.332 66.408 -0.076 RESID 191 (T): CB 68.522 68.522 68.689 -0.167 RESID 191 (T): H 7.580 7.580 7.355 0.225 RESID 192 (S): HA 4.247 4.247 4.153 0.094 RESID 192 (S): CA 62.217 62.217 62.439 -0.222 RESID 192 (S): CB 62.028 62.028 62.887 -0.859 RESID 192 (S): H 8.616 8.616 8.272 0.344 RESID 193 (I): HA 3.753 3.753 3.799 -0.046 RESID 193 (I): CA 64.397 64.397 63.833 0.564 RESID 193 (I): CB 35.777 35.777 36.809 -1.032 RESID 193 (I): H 8.172 8.172 8.438 -0.266 RESID 194 (E): HA 4.063 4.063 4.017 0.046 RESID 194 (E): CA 60.461 60.461 59.140 1.321 RESID 194 (E): CB 29.036 29.036 29.162 -0.126 RESID 194 (E): H 8.673 8.673 7.853 0.820 RESID 195 (N): HA 4.562 4.562 4.792 -0.230 RESID 195 (N): CA 55.659 55.659 54.852 0.807 RESID 195 (N): CB 37.410 37.410 40.234 -2.824 RESID 195 (N): H 8.692 8.692 7.902 0.790 RESID 196 (V): HA 3.603 3.603 3.769 -0.166 RESID 196 (V): CA 67.544 67.544 64.256 3.288 RESID 196 (V): CB 31.517 31.517 31.895 -0.378 RESID 196 (V): H 7.775 7.775 7.777 -0.002 RESID 197 (L): HA 4.012 4.012 4.614 -0.602 RESID 197 (L): CA 57.450 57.450 56.085 1.365 RESID 197 (L): CB 42.363 42.363 42.241 0.122 RESID 197 (L): H 8.167 8.167 7.838 0.329 RESID 198 (K): HA 3.963 3.963 4.226 -0.264 RESID 198 (K): CA 58.050 58.050 57.048 1.002 RESID 198 (K): CB 33.234 33.234 33.020 0.214 RESID 198 (K): H 8.043 8.043 7.603 0.440 RESID 199 (R): HA 3.622 3.622 3.986 -0.364 RESID 199 (R): CA 58.625 58.625 57.483 1.142 RESID 199 (R): CB 30.507 30.507 30.181 0.326 RESID 199 (R): H 7.119 7.119 7.524 -0.405 RESID 200 (Y): HA 4.439 4.439 4.288 0.151 RESID 200 (Y): CA 54.859 54.859 57.950 -3.091 RESID 200 (Y): CB 36.695 36.695 38.581 -1.886 RESID 200 (Y): H 7.276 7.276 7.291 -0.015 RESID 201 (R): HA 4.269 4.269 3.948 0.321 RESID 201 (R): CA 57.139 57.139 57.525 -0.386 RESID 201 (R): CB 30.719 30.719 27.714 3.005 RESID 201 (R): H 7.878 7.878 8.726 -0.848 RESID 202 (N): HA 4.990 4.990 4.940 0.050 RESID 202 (N): CA 52.524 52.524 52.736 -0.212 RESID 202 (N): CB 38.719 38.719 40.234 -1.515 RESID 202 (N): H 8.543 8.543 8.332 0.211 RESID 203 (I): HA 4.105 4.105 4.307 -0.202 RESID 203 (I): CA 62.847 62.847 63.062 -0.215 RESID 203 (I): CB 41.096 41.096 38.464 2.632 RESID 203 (I): H 8.291 8.291 7.913 0.378 RESID 204 (N): HA 5.132 5.132 4.799 0.333 RESID 204 (N): CA 54.513 54.513 53.722 0.791 RESID 204 (N): CB 39.761 39.761 40.841 -1.080 RESID 204 (N): H 9.450 9.450 8.920 0.530 RESID 205 (A): HA 5.051 5.051 4.679 0.372 RESID 205 (A): CA 51.456 51.456 51.880 -0.423 RESID 205 (A): CB 21.904 21.904 21.266 0.638 RESID 205 (A): H 7.439 7.439 7.497 -0.058 RESID 206 (V): HA 5.302 5.302 4.808 0.494 RESID 206 (V): CA 60.200 60.200 60.728 -0.528 RESID 206 (V): CB 34.559 34.559 33.865 0.694 RESID 206 (V): H 8.728 8.728 8.402 0.326 RESID 207 (V): HA 4.630 4.630 4.453 0.177 RESID 207 (V): CA 58.369 58.369 59.423 -1.054 RESID 207 (V): CB 33.700 33.700 32.724 0.976 RESID 207 (V): H 9.038 9.038 8.175 0.863 RESID 208 (P): HA 4.827 4.827 5.107 -0.280 RESID 208 (P): CA 62.077 62.077 62.607 -0.530 RESID 208 (P): CB 32.734 32.734 32.798 -0.064 RESID 209 (G): CA 47.753 47.753 45.574 2.179 RESID 209 (G): H 7.352 7.352 8.344 -0.992 RESID 210 (H): HA 4.493 4.493 4.942 -0.449 RESID 210 (H): CA 55.379 55.379 55.093 0.286 RESID 210 (H): CB 31.233 31.233 30.153 1.080 RESID 210 (H): H 7.733 7.733 8.231 -0.498 RESID 211 (G): CA 43.749 43.749 45.582 -1.833 RESID 211 (G): H 9.424 9.424 8.108 1.316 RESID 212 (E): HA 4.250 4.250 4.483 -0.233 RESID 212 (E): CA 57.154 57.154 55.329 1.825 RESID 212 (E): CB 30.286 30.286 31.599 -1.312 RESID 212 (E): H 8.347 8.347 8.116 0.231 RESID 213 (V): HA 3.943 3.943 4.030 -0.087 RESID 213 (V): CA 64.058 64.058 63.726 0.332 RESID 213 (V): CB 32.179 32.179 32.380 -0.201 RESID 213 (V): H 8.389 8.389 8.391 -0.002 RESID 214 (G): CA 45.688 45.688 45.704 -0.016 RESID 214 (G): H 8.226 8.226 9.121 -0.895 RESID 215 (D): HA 4.913 4.913 4.747 0.166 RESID 215 (D): CA 52.726 52.726 52.982 -0.256 RESID 215 (D): CB 41.601 41.601 42.186 -0.585 RESID 215 (D): H 8.448 8.448 7.553 0.895 RESID 216 (K): HA 3.996 3.996 4.102 -0.106 RESID 216 (K): CA 59.964 59.964 58.961 1.003 RESID 216 (K): CB 32.526 32.526 32.479 0.047 RESID 216 (K): H 8.721 8.721 8.783 -0.062 RESID 217 (G): CA 47.213 47.213 46.788 0.425 RESID 217 (G): H 9.322 9.322 8.674 0.648 RESID 218 (L): HA 4.324 4.324 3.964 0.360 RESID 218 (L): CA 59.510 59.510 57.567 1.943 RESID 218 (L): CB 41.443 41.443 41.544 -0.101 RESID 218 (L): H 8.558 8.558 7.899 0.659 RESID 219 (L): HA 4.090 4.090 4.174 -0.084 RESID 219 (L): CA 59.777 59.777 57.730 2.047 RESID 219 (L): CB 40.352 40.352 40.651 -0.299 RESID 219 (L): H 8.046 8.046 7.800 0.246 RESID 220 (L): HA 4.113 4.113 3.933 0.180 RESID 220 (L): CA 57.987 57.987 57.783 0.203 RESID 220 (L): CB 40.157 40.157 41.319 -1.162 RESID 220 (L): H 7.055 7.055 7.570 -0.515 RESID 221 (H): HA 4.519 4.519 4.198 0.321 RESID 221 (H): CA 58.962 58.962 60.244 -1.282 RESID 221 (H): CB 30.178 30.178 30.076 0.102 RESID 221 (H): H 8.837 8.837 8.370 0.467 RESID 222 (T): HA 4.479 4.479 3.646 0.833 RESID 222 (T): CA 68.781 68.781 66.582 2.199 RESID 222 (T): CB 68.705 68.705 68.648 0.057 RESID 222 (T): H 7.730 7.730 8.032 -0.302 RESID 223 (L): HA 3.943 3.943 3.778 0.165 RESID 223 (L): CA 58.362 58.362 58.151 0.211 RESID 223 (L): CB 41.393 41.393 41.261 0.132 RESID 223 (L): H 7.548 7.548 7.434 0.114 RESID 224 (D): HA 4.376 4.376 4.336 0.040 RESID 224 (D): CA 57.584 57.584 56.906 0.678 RESID 224 (D): CB 40.297 40.297 40.444 -0.147 RESID 224 (D): H 7.728 7.728 7.610 0.118 RESID 225 (L): HA 3.987 3.987 4.015 -0.028 RESID 225 (L): CA 56.306 56.306 56.353 -0.047 RESID 225 (L): CB 42.213 42.213 42.064 0.149 RESID 225 (L): H 7.474 7.474 7.271 0.203 RESID 226 (L): HA 4.044 4.044 4.109 -0.065 RESID 226 (L): CA 55.298 55.298 56.042 -0.744 RESID 226 (L): CB 43.788 43.788 42.436 1.352 RESID 226 (L): H 7.090 7.090 7.331 -0.241 N HA C CA CB H RESID 4 (V): ----- -0.211 ----- 1.490 ----- 0.030 RESID 5 (E): ----- -0.114 ----- -0.049 1.299 ----- RESID 6 (K): ----- -0.114 ----- 0.302 -0.594 0.530 RESID 7 (T): ----- -0.349 ----- 2.303 -1.276 0.182 RESID 8 (V): ----- 1.221 ----- -1.668 2.994 -0.291 RESID 9 (I): ----- 0.114 ----- 0.628 1.864 0.930 RESID 10 (K): ----- 0.525 ----- -0.343 0.678 0.447 RESID 11 (N): ----- 0.014 ----- -0.855 -1.472 0.239 RESID 12 (E): ----- -0.159 ----- 1.871 0.311 0.117 RESID 13 (T): ----- -0.141 ----- -1.789 -1.143 -0.724 RESID 14 (G): ----- ----- ----- 1.286 ----- -0.260 RESID 15 (T): ----- 0.196 ----- -2.685 0.692 0.344 RESID 16 (I): ----- -0.069 ----- 1.888 -0.626 -0.218 RESID 17 (S): ----- 0.417 ----- -1.687 1.060 0.809 RESID 18 (I): ----- 0.732 ----- 0.093 -1.589 0.745 RESID 19 (S): ----- 1.303 ----- -1.116 0.477 0.765 RESID 20 (Q): ----- 0.821 ----- 2.488 0.927 0.297 RESID 21 (L): ----- 0.273 ----- 1.656 -0.001 0.178 RESID 22 (N): ----- -0.369 ----- 0.354 -0.432 0.358 RESID 23 (K): ----- -0.041 ----- 0.709 -0.165 ----- RESID 24 (N): ----- 0.389 ----- 2.399 2.964 0.288 RESID 25 (V): ----- 0.329 ----- 0.237 -0.674 0.503 RESID 26 (W): ----- 0.005 ----- -0.094 -2.873 0.375 RESID 27 (V): ----- 0.274 ----- 0.369 1.241 1.265 RESID 28 (H): ----- 0.357 ----- -0.245 1.204 -0.136 RESID 29 (T): ----- 1.219 ----- -0.375 1.675 0.513 RESID 30 (E): ----- 0.518 ----- 1.157 ----- 0.575 RESID 31 (L): ----- -0.322 ----- 0.234 -2.985 0.594 RESID 32 (G): ----- ----- ----- -0.895 ----- 0.247 RESID 33 (S): ----- 0.391 ----- -0.529 -2.075 -0.072 RESID 34 (F): ----- 0.127 ----- -0.552 1.530 0.016 RESID 35 (N): ----- -0.166 ----- -1.390 -0.066 ----- RESID 36 (G): ----- ----- ----- 0.116 ----- 0.183 RESID 37 (E): ----- 0.223 ----- -0.495 0.224 -0.066 RESID 38 (A): ----- 0.507 ----- -1.124 -0.607 0.132 RESID 39 (V): ----- 0.170 ----- 0.774 -0.472 0.710 RESID 40 (P): ----- 0.523 ----- -0.530 -0.652 ----- RESID 41 (S): ----- 0.015 ----- 1.627 1.152 0.265 RESID 42 (N): ----- 1.807 ----- -3.049 3.727 0.107 RESID 43 (G): ----- ----- ----- -0.893 ----- 0.769 RESID 44 (L): ----- 0.764 ----- -2.473 2.314 1.249 RESID 45 (V): ----- -0.596 ----- 2.321 -0.756 1.042 RESID 46 (L): ----- 0.318 ----- -0.419 -1.110 0.887 RESID 47 (N): ----- 0.092 ----- 0.653 0.562 0.798 RESID 48 (T): ----- 0.985 ----- -1.743 1.922 -0.019 RESID 49 (S): ----- -0.304 ----- 2.352 0.085 ----- RESID 50 (K): ----- 0.168 ----- -0.387 -0.437 0.812 RESID 51 (G): ----- ----- ----- 0.073 ----- -0.170 RESID 52 (L): ----- 0.611 ----- -1.884 1.591 0.810 RESID 53 (V): ----- 0.394 ----- -0.821 -0.516 0.835 RESID 54 (L): ----- 0.576 ----- -0.720 0.046 -0.150 RESID 55 (V): ----- 0.550 ----- -0.516 -0.687 0.660 RESID 56 (D): ----- -0.019 ----- 5.375 -0.477 1.689 RESID 57 (S): ----- 0.087 ----- -3.826 1.856 0.130 RESID 58 (S): ----- -0.350 ----- 0.505 -0.214 -0.429 RESID 59 (W): ----- -0.540 ----- -1.608 0.743 -1.286 RESID 60 (D): ----- -0.557 ----- -0.958 -2.360 -0.222 RESID 61 (D): ----- 0.347 ----- 1.407 1.642 0.135 RESID 62 (K): ----- -0.116 ----- 2.006 -0.392 0.037 RESID 63 (L): ----- -0.068 ----- 0.442 1.256 1.644 RESID 64 (T): ----- 0.272 ----- 1.596 0.136 -0.920 RESID 65 (K): ----- -0.272 ----- 1.066 0.166 1.022 RESID 66 (E): ----- -0.055 ----- 1.820 -0.356 -0.228 RESID 67 (L): ----- -0.248 ----- 2.271 -1.755 0.967 RESID 68 (I): ----- -0.248 ----- 0.642 0.174 -0.265 RESID 69 (E): ----- -0.169 ----- ----- ----- 0.536 RESID 70 (M): ----- -0.431 ----- 1.698 -0.191 0.819 RESID 71 (V): ----- 0.267 ----- -0.061 -0.301 1.077 RESID 72 (E): ----- -0.007 ----- 3.710 0.950 1.149 RESID 73 (K): ----- -0.253 ----- 1.625 -1.677 -0.255 RESID 74 (K): ----- -0.376 ----- 1.572 -1.351 ----- RESID 75 (F): ----- -0.109 ----- 2.279 0.119 0.899 RESID 76 (Q): ----- 0.071 ----- -0.325 -0.140 -0.560 RESID 77 (K): ----- 0.083 ----- 0.091 0.942 -0.684 RESID 78 (R): ----- -0.112 ----- -0.192 -0.533 -0.216 RESID 79 (V): ----- 0.361 ----- -0.348 -0.777 1.089 RESID 80 (T): ----- 0.066 ----- 2.034 -0.659 0.569 RESID 81 (D): ----- 0.685 ----- -1.203 2.644 -0.485 RESID 82 (V): ----- 0.811 ----- -1.793 1.905 0.453 RESID 83 (I): ----- 0.328 ----- -0.624 2.858 -0.099 RESID 84 (I): ----- 0.632 ----- -0.819 0.260 -0.181 RESID 85 (T): ----- 0.169 ----- 0.555 -0.150 2.404 RESID 86 (H): ----- -0.357 ----- 5.333 -3.841 -0.137 RESID 87 (A): ----- 0.129 ----- -0.004 -1.174 0.471 RESID 88 (H): ----- 0.736 ----- -2.268 1.479 -1.314 RESID 89 (A): ----- -0.526 ----- 0.681 0.664 0.156 RESID 90 (D): ----- -1.662 ----- 2.675 -3.435 -0.165 RESID 91 (R): ----- -0.521 ----- -1.582 ----- -1.084 RESID 92 (I): ----- -0.607 ----- 0.670 5.653 -0.539 RESID 93 (G): ----- ----- ----- -0.256 ----- 0.508 RESID 94 (G): ----- ----- ----- 0.806 ----- -0.243 RESID 95 (I): ----- 0.251 ----- -0.601 -0.215 -0.040 RESID 96 (K): ----- -0.154 ----- 2.412 -0.233 0.808 RESID 97 (T): ----- -0.271 ----- 1.499 -0.618 0.224 RESID 98 (L): ----- -0.198 ----- 0.672 -2.011 -0.593 RESID 99 (K): ----- -0.275 ----- 3.218 -0.233 1.021 RESID 100 (E): ----- -0.326 ----- 1.682 -2.017 0.643 RESID 101 (R): ----- -0.117 ----- 0.157 1.082 -0.099 RESID 102 (G): ----- ----- ----- 1.334 ----- -0.517 RESID 103 (I): ----- -0.673 ----- 1.444 -0.810 0.359 RESID 104 (K): ----- -0.479 ----- 3.090 -0.756 -0.838 RESID 105 (A): ----- 0.269 ----- -0.968 -0.883 -0.053 RESID 106 (H): ----- 0.693 ----- -1.330 -0.740 1.418 RESID 107 (S): ----- 0.191 ----- 1.185 1.998 0.241 RESID 108 (T): ----- 0.427 ----- 1.630 -0.204 1.999 RESID 109 (A): ----- 0.182 ----- 0.606 -0.434 -0.137 RESID 110 (L): ----- 0.221 ----- -0.211 0.089 0.175 RESID 111 (T): ----- 0.016 ----- -0.488 -0.915 0.722 RESID 112 (A): ----- -0.316 ----- 1.440 -0.719 -0.325 RESID 113 (E): ----- 0.033 ----- 0.059 0.061 0.258 RESID 114 (L): ----- -0.058 ----- 0.794 -0.741 1.086 RESID 115 (A): ----- 0.071 ----- 0.795 0.231 1.339 RESID 116 (K): ----- 0.299 ----- 0.514 0.519 -0.145 RESID 117 (K): ----- ----- ----- ----- 0.235 0.413 RESID 118 (N): ----- 0.158 ----- -0.937 -1.228 -0.153 RESID 119 (G): ----- ----- ----- 1.141 ----- -0.143 RESID 120 (Y): ----- 0.513 ----- -1.408 1.665 1.054 RESID 121 (E): ----- -0.200 ----- 1.054 0.082 -0.914 RESID 122 (E): ----- 0.246 ----- -1.063 1.883 0.181 RESID 123 (P): ----- 0.310 ----- -0.665 -1.536 ----- RESID 124 (L): ----- -0.045 ----- 1.619 2.401 0.567 RESID 125 (G): ----- ----- ----- 1.466 ----- -0.760 RESID 126 (D): ----- -0.317 ----- 0.447 -1.722 1.699 RESID 127 (L): ----- -0.229 ----- 1.354 -4.960 0.844 RESID 128 (Q): ----- -0.159 ----- -0.913 -0.345 -0.280 RESID 129 (T): ----- 0.424 ----- 3.063 -1.523 0.064 RESID 130 (V): ----- 0.840 ----- 0.419 0.134 -0.115 RESID 131 (T): ----- 0.159 ----- 1.133 0.119 -0.293 RESID 132 (N): ----- 0.350 ----- 0.110 2.293 0.381 RESID 133 (L): ----- 0.166 ----- -0.615 2.862 0.877 RESID 134 (K): ----- 0.212 ----- -0.062 0.369 0.265 RESID 135 (F): ----- 0.029 ----- -1.122 1.622 0.516 RESID 136 (G): ----- ----- ----- 2.834 ----- 0.663 RESID 137 (N): ----- 0.317 ----- -0.746 0.555 ----- RESID 138 (M): ----- 0.374 ----- 0.667 -1.641 0.712 RESID 139 (K): ----- -0.182 ----- 0.722 1.037 -0.395 RESID 140 (V): ----- -0.078 ----- 0.846 0.400 -0.064 RESID 141 (E): ----- 0.579 ----- -0.858 0.149 0.271 RESID 142 (T): ----- 0.723 ----- -1.907 -1.066 1.079 RESID 143 (F): ----- 1.310 ----- -3.559 0.105 ----- RESID 144 (Y): ----- 0.364 ----- -0.178 -0.608 0.873 RESID 145 (P): ----- -0.428 ----- -1.028 -0.219 ----- RESID 146 (G): ----- ----- ----- -1.121 ----- ----- RESID 147 (K): ----- -0.334 ----- 0.863 1.200 -0.186 RESID 148 (G): ----- ----- ----- 1.797 ----- 0.100 RESID 149 (H): ----- -0.839 ----- 1.210 -3.246 -0.773 RESID 150 (T): ----- -0.123 ----- 0.502 0.951 0.501 RESID 151 (E): ----- -0.232 ----- -1.073 0.743 0.600 RESID 152 (D): ----- -0.113 ----- 2.136 2.477 1.606 RESID 153 (N): ----- -0.049 ----- 1.195 -0.912 -1.206 RESID 154 (I): ----- 0.764 ----- 0.413 0.442 0.507 RESID 155 (V): ----- 0.423 ----- -1.145 -1.712 0.141 RESID 156 (V): ----- 0.802 ----- -1.085 1.217 0.359 RESID 157 (W): ----- 0.608 ----- -1.152 0.088 0.955 RESID 158 (L): ----- 0.372 ----- -0.923 -1.753 1.073 RESID 159 (P): ----- -0.665 ----- 0.420 2.001 ----- RESID 160 (Q): ----- -0.065 ----- 1.087 -1.783 0.501 RESID 161 (Y): ----- 0.143 ----- -1.315 2.986 ----- RESID 162 (N): ----- -0.380 ----- 0.644 -0.653 -0.297 RESID 163 (I): ----- 0.235 ----- -0.255 3.239 -1.129 RESID 164 (L): ----- 0.377 ----- -1.189 0.901 0.958 RESID 165 (V): ----- -0.186 ----- 1.216 -0.495 2.025 RESID 166 (G): ----- ----- ----- -1.080 ----- 0.025 RESID 167 (G): ----- ----- ----- 0.237 ----- 0.118 RESID 168 (C): ----- -0.050 ----- 3.053 3.767 -0.404 RESID 169 (L): ----- -0.631 ----- -1.649 1.407 -1.406 RESID 170 (V): ----- 0.196 ----- -0.875 2.974 -0.130 RESID 171 (K): ----- 0.383 ----- -3.613 -1.466 0.160 RESID 172 (S): ----- -0.058 ----- 0.399 -0.548 -0.217 RESID 173 (T): ----- -0.194 ----- 0.287 -0.178 -0.555 RESID 174 (S): ----- 0.031 ----- -0.233 -0.073 0.355 RESID 175 (A): ----- 0.281 ----- -0.389 0.053 0.484 RESID 176 (K): ----- 0.148 ----- -2.245 -0.654 0.202 RESID 177 (D): ----- 0.019 ----- -0.490 -0.581 0.212 RESID 178 (L): ----- -0.174 ----- -0.582 -0.090 -0.202 RESID 179 (G): ----- ----- ----- 0.869 ----- 1.057 RESID 180 (N): ----- -0.011 ----- 0.241 -0.820 0.152 RESID 181 (V): ----- 0.171 ----- -1.506 -0.485 0.289 RESID 182 (A): ----- 0.013 ----- 1.204 -0.400 0.111 RESID 183 (D): ----- 0.108 ----- -0.553 0.628 -0.304 RESID 184 (A): ----- -0.622 ----- 0.091 0.028 -0.188 RESID 185 (Y): ----- -0.170 ----- -0.529 -0.004 0.024 RESID 186 (V): ----- 0.115 ----- 1.365 0.023 0.082 RESID 187 (N): ----- 0.230 ----- -0.313 -0.583 0.327 RESID 188 (E): ----- 0.166 ----- 0.296 1.037 0.339 RESID 189 (W): ----- 0.327 ----- -1.808 1.464 -0.701 RESID 190 (S): ----- -0.074 ----- -0.168 -0.298 0.331 RESID 191 (T): ----- -0.142 ----- -0.076 -0.167 0.225 RESID 192 (S): ----- 0.094 ----- -0.222 -0.859 0.344 RESID 193 (I): ----- -0.046 ----- 0.564 -1.032 -0.266 RESID 194 (E): ----- 0.046 ----- 1.321 -0.126 0.820 RESID 195 (N): ----- -0.230 ----- 0.807 -2.824 0.790 RESID 196 (V): ----- -0.166 ----- 3.288 -0.378 -0.002 RESID 197 (L): ----- -0.602 ----- 1.365 0.122 0.329 RESID 198 (K): ----- -0.264 ----- 1.002 0.214 0.440 RESID 199 (R): ----- -0.364 ----- 1.142 0.326 -0.405 RESID 200 (Y): ----- 0.151 ----- -3.091 -1.886 -0.015 RESID 201 (R): ----- 0.321 ----- -0.386 3.005 -0.848 RESID 202 (N): ----- 0.050 ----- -0.212 -1.515 0.211 RESID 203 (I): ----- -0.202 ----- -0.215 2.632 0.378 RESID 204 (N): ----- 0.333 ----- 0.791 -1.080 0.530 RESID 205 (A): ----- 0.372 ----- -0.423 0.638 -0.058 RESID 206 (V): ----- 0.494 ----- -0.528 0.694 0.326 RESID 207 (V): ----- 0.177 ----- -1.054 0.976 0.863 RESID 208 (P): ----- -0.280 ----- -0.530 -0.064 ----- RESID 209 (G): ----- ----- ----- 2.179 ----- -0.992 RESID 210 (H): ----- -0.449 ----- 0.286 1.080 -0.498 RESID 211 (G): ----- ----- ----- -1.833 ----- 1.316 RESID 212 (E): ----- -0.233 ----- 1.825 -1.312 0.231 RESID 213 (V): ----- -0.087 ----- 0.332 -0.201 -0.002 RESID 214 (G): ----- ----- ----- -0.016 ----- -0.895 RESID 215 (D): ----- 0.166 ----- -0.256 -0.585 0.895 RESID 216 (K): ----- -0.106 ----- 1.003 0.047 -0.062 RESID 217 (G): ----- ----- ----- 0.425 ----- 0.648 RESID 218 (L): ----- 0.360 ----- 1.943 -0.101 0.659 RESID 219 (L): ----- -0.084 ----- 2.047 -0.299 0.246 RESID 220 (L): ----- 0.180 ----- 0.203 -1.162 -0.515 RESID 221 (H): ----- 0.321 ----- -1.282 0.102 0.467 RESID 222 (T): ----- 0.833 ----- 2.199 0.057 -0.302 RESID 223 (L): ----- 0.165 ----- 0.211 0.132 0.114 RESID 224 (D): ----- 0.040 ----- 0.678 -0.147 0.118 RESID 225 (L): ----- -0.028 ----- -0.047 0.149 0.203 RESID 226 (L): ----- -0.065 ----- -0.744 1.352 -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 243 Average Difference: -0.081 +/- 0.453 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: 1.461 ppm Count: 222 Average Difference: -0.228 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 199 Average Difference: -0.076 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 210 Average Difference: -0.238 +/- 0.638 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.705 -0.299 RESID 3 (K): CA 56.151 56.151 55.893 0.258 RESID 3 (K): H 8.477 8.477 8.342 0.135 RESID 4 (V): HA 4.189 4.189 4.109 0.080 RESID 4 (V): CA 62.161 62.161 62.238 -0.077 RESID 4 (V): H 8.249 8.249 8.355 -0.106 RESID 5 (E): HA 4.400 4.400 4.564 -0.165 RESID 5 (E): CA 56.208 56.208 56.340 -0.132 RESID 5 (E): CB 30.651 30.651 29.251 1.400 RESID 6 (K): HA 4.461 4.461 4.777 -0.316 RESID 6 (K): CA 56.066 56.066 55.550 0.516 RESID 6 (K): CB 33.256 33.256 35.234 -1.978 RESID 6 (K): H 8.391 8.391 8.242 0.149 RESID 7 (T): HA 4.325 4.325 4.856 -0.531 RESID 7 (T): CA 63.394 63.394 61.019 2.375 RESID 7 (T): CB 69.625 69.625 70.945 -1.320 RESID 7 (T): H 8.378 8.378 8.246 0.132 RESID 8 (V): HA 5.177 5.177 3.983 1.194 RESID 8 (V): CA 61.341 61.341 62.708 -1.367 RESID 8 (V): CB 34.907 34.907 31.657 3.250 RESID 8 (V): H 8.160 8.160 8.578 -0.418 RESID 9 (I): HA 4.512 4.512 4.377 0.135 RESID 9 (I): CA 60.353 60.353 59.719 0.634 RESID 9 (I): CB 40.270 40.270 38.631 1.639 RESID 9 (I): H 9.317 9.317 8.404 0.913 RESID 10 (K): HA 5.603 5.603 5.001 0.602 RESID 10 (K): CA 54.527 54.527 54.851 -0.324 RESID 10 (K): CB 37.068 37.068 36.509 0.559 RESID 10 (K): H 8.585 8.585 8.147 0.438 RESID 11 (N): HA 4.827 4.827 4.740 0.087 RESID 11 (N): CA 51.781 51.781 52.745 -0.964 RESID 11 (N): CB 37.655 37.655 39.301 -1.646 RESID 11 (N): H 8.480 8.480 8.149 0.331 RESID 12 (E): HA 4.097 4.097 4.213 -0.116 RESID 12 (E): CA 60.285 60.285 58.958 1.327 RESID 12 (E): CB 29.696 29.696 29.372 0.324 RESID 12 (E): H 8.954 8.954 8.925 0.029 RESID 13 (T): HA 4.349 4.349 4.338 0.011 RESID 13 (T): CA 61.505 61.505 62.208 -0.703 RESID 13 (T): CB 69.555 69.555 69.647 -0.092 RESID 13 (T): H 7.458 7.458 7.894 -0.436 RESID 14 (G): CA 46.221 46.221 44.995 1.226 RESID 14 (G): H 7.697 7.697 8.289 -0.592 RESID 15 (T): HA 4.224 4.224 4.038 0.186 RESID 15 (T): CA 63.060 63.060 65.578 -2.518 RESID 15 (T): CB 70.027 70.027 69.264 0.763 RESID 15 (T): H 8.184 8.184 7.566 0.618 RESID 16 (I): HA 5.043 5.043 5.286 -0.243 RESID 16 (I): CA 61.327 61.327 59.343 1.984 RESID 16 (I): CB 41.857 41.857 42.606 -0.749 RESID 16 (I): H 7.896 7.896 8.174 -0.278 RESID 17 (S): HA 5.620 5.620 5.288 0.332 RESID 17 (S): CA 56.386 56.386 58.087 -1.701 RESID 17 (S): CB 66.695 66.695 65.757 0.938 RESID 17 (S): H 9.189 9.189 8.556 0.633 RESID 18 (I): HA 5.915 5.915 5.198 0.717 RESID 18 (I): CA 59.398 59.398 59.346 0.052 RESID 18 (I): CB 40.734 40.734 42.093 -1.359 RESID 18 (I): H 9.456 9.456 8.782 0.674 RESID 19 (S): HA 5.696 5.696 4.380 1.316 RESID 19 (S): CA 56.332 56.332 57.498 -1.166 RESID 19 (S): CB 65.676 65.676 65.072 0.604 RESID 19 (S): H 9.407 9.407 8.623 0.784 RESID 20 (Q): HA 2.930 2.930 2.193 0.737 RESID 20 (Q): CA 58.384 58.384 55.890 2.494 RESID 20 (Q): CB 29.037 29.037 28.090 0.947 RESID 20 (Q): H 8.378 8.378 8.018 0.360 RESID 21 (L): HA 4.521 4.521 4.255 0.266 RESID 21 (L): CA 56.288 56.288 55.187 1.101 RESID 21 (L): CB 42.822 42.822 43.343 -0.521 RESID 21 (L): H 8.653 8.653 8.392 0.261 RESID 22 (N): HA 4.484 4.484 4.817 -0.333 RESID 22 (N): CA 52.416 52.416 52.138 0.278 RESID 22 (N): CB 39.386 39.386 40.447 -1.062 RESID 22 (N): H 8.300 8.300 8.017 0.283 RESID 23 (K): HA 3.998 3.998 4.052 -0.054 RESID 23 (K): CA 60.115 60.115 59.290 0.825 RESID 23 (K): CB 32.364 32.364 32.688 -0.324 RESID 24 (N): HA 5.214 5.214 4.807 0.407 RESID 24 (N): CA 54.183 54.183 52.078 2.105 RESID 24 (N): CB 40.607 40.607 38.054 2.553 RESID 24 (N): H 8.401 8.401 7.938 0.463 RESID 25 (V): HA 4.889 4.889 4.607 0.282 RESID 25 (V): CA 62.557 62.557 62.178 0.379 RESID 25 (V): CB 33.866 33.866 33.440 0.426 RESID 25 (V): H 7.683 7.683 7.341 0.342 RESID 26 (W): HA 5.391 5.391 5.343 0.048 RESID 26 (W): CA 55.442 55.442 55.524 -0.082 RESID 26 (W): CB 31.048 31.048 33.467 -2.419 RESID 26 (W): H 9.543 9.543 9.207 0.336 RESID 27 (V): HA 4.849 4.849 4.563 0.286 RESID 27 (V): CA 61.778 61.778 60.992 0.786 RESID 27 (V): CB 34.214 34.214 33.235 0.979 RESID 27 (V): H 9.990 9.990 8.685 1.305 RESID 28 (H): HA 5.792 5.792 5.544 0.248 RESID 28 (H): CA 53.735 53.735 53.548 0.187 RESID 28 (H): CB 32.822 32.822 31.542 1.280 RESID 28 (H): H 8.539 8.539 8.636 -0.097 RESID 29 (T): HA 6.150 6.150 5.006 1.144 RESID 29 (T): CA 61.191 61.191 61.280 -0.089 RESID 29 (T): CB 72.886 72.886 71.344 1.542 RESID 29 (T): H 9.426 9.426 8.832 0.594 RESID 30 (E): HA 6.002 6.002 5.605 0.397 RESID 30 (E): CA 54.716 54.716 53.673 1.043 RESID 30 (E): H 8.932 8.932 8.396 0.536 RESID 31 (L): HA 4.670 4.670 5.051 -0.381 RESID 31 (L): CA 53.856 53.856 53.478 0.377 RESID 31 (L): CB 42.507 42.507 45.504 -2.997 RESID 31 (L): H 8.724 8.724 8.011 0.713 RESID 32 (G): CA 42.653 42.653 44.201 -1.548 RESID 32 (G): H 8.197 8.197 7.855 0.342 RESID 33 (S): HA 4.927 4.927 4.710 0.217 RESID 33 (S): CA 56.653 56.653 57.408 -0.755 RESID 33 (S): CB 63.986 63.986 66.557 -2.571 RESID 33 (S): H 7.519 7.519 7.377 0.142 RESID 34 (F): HA 4.730 4.730 4.580 0.150 RESID 34 (F): CA 57.640 57.640 58.040 -0.400 RESID 34 (F): CB 41.378 41.378 40.350 1.028 RESID 34 (F): H 8.754 8.754 8.273 0.481 RESID 35 (N): HA 4.270 4.270 4.416 -0.146 RESID 35 (N): CA 53.816 53.816 53.654 0.162 RESID 35 (N): CB 37.514 37.514 37.424 0.090 RESID 36 (G): CA 45.483 45.483 45.225 0.258 RESID 36 (G): H 8.494 8.494 8.412 0.082 RESID 37 (E): HA 4.624 4.624 4.405 0.219 RESID 37 (E): CA 54.568 54.568 54.988 -0.420 RESID 37 (E): CB 32.392 32.392 32.371 0.021 RESID 37 (E): H 7.754 7.754 7.254 0.500 RESID 38 (A): HA 4.914 4.914 4.077 0.837 RESID 38 (A): CA 51.302 51.302 53.045 -1.743 RESID 38 (A): CB 19.199 19.199 19.573 -0.374 RESID 38 (A): H 8.453 8.453 8.546 -0.093 RESID 39 (V): HA 4.789 4.789 4.620 0.169 RESID 39 (V): CA 58.905 58.905 59.056 -0.151 RESID 39 (V): CB 34.860 34.860 35.866 -1.006 RESID 39 (V): H 8.447 8.447 7.866 0.581 RESID 40 (P): HA 5.799 5.799 5.312 0.487 RESID 40 (P): CA 62.313 62.313 62.828 -0.515 RESID 40 (P): CB 32.383 32.383 33.042 -0.659 RESID 41 (S): HA 4.786 4.786 4.773 0.013 RESID 41 (S): CA 57.995 57.995 56.534 1.461 RESID 41 (S): CB 65.219 65.219 64.392 0.827 RESID 41 (S): H 9.150 9.150 8.867 0.283 RESID 42 (N): HA 6.324 6.324 4.556 1.768 RESID 42 (N): CA 51.229 51.229 54.210 -2.981 RESID 42 (N): CB 42.875 42.875 39.099 3.776 RESID 42 (N): H 8.497 8.497 8.482 0.015 RESID 43 (G): CA 44.119 44.119 44.966 -0.847 RESID 43 (G): H 8.680 8.680 7.936 0.744 RESID 44 (L): HA 5.738 5.738 5.090 0.648 RESID 44 (L): CA 53.088 53.088 55.586 -2.498 RESID 44 (L): CB 49.706 49.706 47.417 2.289 RESID 44 (L): H 9.087 9.087 7.882 1.205 RESID 45 (V): HA 4.574 4.574 5.128 -0.554 RESID 45 (V): CA 62.195 62.195 60.646 1.549 RESID 45 (V): CB 34.244 34.244 35.878 -1.634 RESID 45 (V): H 10.055 10.055 9.092 0.963 RESID 46 (L): HA 5.150 5.150 4.872 0.278 RESID 46 (L): CA 52.895 52.895 53.128 -0.233 RESID 46 (L): CB 42.210 42.210 43.393 -1.183 RESID 46 (L): H 9.551 9.551 8.592 0.959 RESID 47 (N): HA 4.692 4.692 4.525 0.167 RESID 47 (N): CA 52.184 52.184 51.528 0.656 RESID 47 (N): CB 37.987 37.987 37.112 0.875 RESID 47 (N): H 8.851 8.851 7.996 0.855 RESID 48 (T): HA 5.213 5.213 4.156 1.057 RESID 48 (T): CA 60.090 60.090 62.533 -2.443 RESID 48 (T): CB 71.958 71.958 69.747 2.211 RESID 48 (T): H 7.355 7.355 7.326 0.029 RESID 49 (S): HA 4.309 4.309 4.639 -0.330 RESID 49 (S): CA 60.304 60.304 58.352 1.952 RESID 49 (S): CB 62.910 62.910 63.426 -0.516 RESID 50 (K): HA 4.717 4.717 4.494 0.223 RESID 50 (K): CA 54.915 54.915 56.228 -1.313 RESID 50 (K): CB 33.337 33.337 35.362 -2.025 RESID 50 (K): H 8.146 8.146 7.609 0.537 RESID 51 (G): CA 44.595 44.595 45.191 -0.596 RESID 51 (G): H 7.324 7.324 7.718 -0.394 RESID 52 (L): HA 5.201 5.201 4.409 0.792 RESID 52 (L): CA 53.686 53.686 56.036 -2.350 RESID 52 (L): CB 44.123 44.123 42.562 1.561 RESID 52 (L): H 9.021 9.021 7.946 1.075 RESID 53 (V): HA 4.881 4.881 4.481 0.400 RESID 53 (V): CA 59.764 59.764 60.715 -0.951 RESID 53 (V): CB 34.605 34.605 35.315 -0.710 RESID 53 (V): H 8.604 8.604 7.655 0.949 RESID 54 (L): HA 5.663 5.663 5.068 0.595 RESID 54 (L): CA 52.640 52.640 53.168 -0.528 RESID 54 (L): CB 43.750 43.750 43.861 -0.111 RESID 54 (L): H 8.580 8.580 8.755 -0.175 RESID 55 (V): HA 4.390 4.390 3.840 0.550 RESID 55 (V): CA 64.123 64.123 64.712 -0.589 RESID 55 (V): CB 31.141 31.141 31.867 -0.726 RESID 55 (V): H 9.383 9.383 8.705 0.678 RESID 56 (D): HA 4.671 4.671 4.738 -0.067 RESID 56 (D): CA 58.477 58.477 53.040 5.437 RESID 56 (D): CB 41.676 41.676 41.708 -0.032 RESID 56 (D): H 9.295 9.295 7.587 1.708 RESID 57 (S): HA 4.403 4.403 4.477 -0.074 RESID 57 (S): CA 55.002 55.002 59.385 -4.383 RESID 57 (S): CB 65.986 65.986 64.134 1.852 RESID 57 (S): H 8.292 8.292 8.046 0.246 RESID 58 (S): HA 4.451 4.451 4.850 -0.399 RESID 58 (S): CA 57.535 57.535 57.650 -0.115 RESID 58 (S): CB 64.055 64.055 64.656 -0.601 RESID 58 (S): H 7.694 7.694 8.358 -0.664 RESID 59 (W): HA 4.256 4.256 4.784 -0.528 RESID 59 (W): CA 58.455 58.455 60.237 -1.782 RESID 59 (W): CB 31.091 31.091 30.306 0.785 RESID 59 (W): H 7.501 7.501 8.815 -1.314 RESID 60 (D): HA 4.609 4.609 5.225 -0.616 RESID 60 (D): CA 52.535 52.535 53.438 -0.903 RESID 60 (D): CB 42.808 42.808 45.076 -2.268 RESID 60 (D): H 7.353 7.353 7.623 -0.270 RESID 61 (D): HA 4.589 4.589 4.291 0.298 RESID 61 (D): CA 59.208 59.208 57.722 1.486 RESID 61 (D): CB 42.248 42.248 40.545 1.703 RESID 61 (D): H 8.815 8.815 8.635 0.180 RESID 62 (K): HA 4.097 4.097 4.187 -0.090 RESID 62 (K): CA 60.055 60.055 58.463 1.592 RESID 62 (K): CB 32.142 32.142 32.313 -0.172 RESID 62 (K): H 8.207 8.207 8.279 -0.072 RESID 63 (L): HA 4.212 4.212 4.238 -0.026 RESID 63 (L): CA 57.786 57.786 57.251 0.535 RESID 63 (L): CB 43.917 43.917 42.657 1.260 RESID 63 (L): H 9.540 9.540 7.645 1.895 RESID 64 (T): HA 4.240 4.240 3.963 0.277 RESID 64 (T): CA 67.679 67.679 65.973 1.706 RESID 64 (T): CB 68.510 68.510 68.303 0.207 RESID 64 (T): H 7.694 7.694 8.501 -0.807 RESID 65 (K): HA 3.685 3.685 3.951 -0.266 RESID 65 (K): CA 61.029 61.029 59.862 1.167 RESID 65 (K): CB 32.490 32.490 32.317 0.173 RESID 65 (K): H 8.611 8.611 7.645 0.966 RESID 66 (E): HA 4.056 4.056 4.117 -0.061 RESID 66 (E): CA 59.828 59.828 57.991 1.837 RESID 66 (E): CB 29.380 29.380 29.775 -0.395 RESID 66 (E): H 7.582 7.582 7.700 -0.118 RESID 67 (L): HA 4.041 4.041 4.138 -0.097 RESID 67 (L): CA 58.644 58.644 57.245 1.399 RESID 67 (L): CB 41.629 41.629 42.402 -0.773 RESID 67 (L): H 8.488 8.488 7.219 1.269 RESID 68 (I): HA 3.440 3.440 3.754 -0.314 RESID 68 (I): CA 65.421 65.421 64.493 0.928 RESID 68 (I): CB 37.573 37.573 37.489 0.084 RESID 68 (I): H 8.301 8.301 8.288 0.013 RESID 69 (E): HA 4.051 4.051 4.273 -0.222 RESID 69 (E): H 8.322 8.322 7.763 0.559 RESID 70 (M): HA 4.058 4.058 4.550 -0.492 RESID 70 (M): CA 59.758 59.758 57.405 2.353 RESID 70 (M): CB 33.781 33.781 34.194 -0.414 RESID 70 (M): H 8.430 8.430 7.416 1.014 RESID 71 (V): HA 4.015 4.015 3.762 0.253 RESID 71 (V): CA 65.416 65.416 65.642 -0.226 RESID 71 (V): CB 30.979 30.979 31.218 -0.239 RESID 71 (V): H 8.478 8.478 7.365 1.113 RESID 72 (E): HA 4.522 4.522 4.478 0.044 RESID 72 (E): CA 60.104 60.104 56.150 3.954 RESID 72 (E): CB 28.779 28.779 27.934 0.845 RESID 72 (E): H 8.827 8.827 7.759 1.068 RESID 73 (K): HA 4.115 4.115 4.393 -0.278 RESID 73 (K): CA 58.927 58.927 57.475 1.452 RESID 73 (K): CB 32.395 32.395 34.145 -1.750 RESID 73 (K): H 7.682 7.682 7.804 -0.122 RESID 74 (K): HA 3.933 3.933 4.283 -0.350 RESID 74 (K): CA 58.415 58.415 57.455 0.961 RESID 74 (K): CB 31.427 31.427 32.414 -0.987 RESID 75 (F): HA 4.454 4.454 4.496 -0.042 RESID 75 (F): CA 58.593 58.593 56.457 2.136 RESID 75 (F): CB 39.159 39.159 38.294 0.865 RESID 75 (F): H 8.154 8.154 7.281 0.873 RESID 76 (Q): HA 3.974 3.974 3.949 0.025 RESID 76 (Q): CA 56.453 56.453 56.649 -0.196 RESID 76 (Q): CB 25.875 25.875 26.103 -0.228 RESID 76 (Q): H 7.800 7.800 8.259 -0.459 RESID 77 (K): HA 4.595 4.595 4.525 0.070 RESID 77 (K): CA 54.703 54.703 54.410 0.293 RESID 77 (K): CB 37.541 37.541 36.604 0.937 RESID 77 (K): H 7.535 7.535 8.178 -0.643 RESID 78 (R): HA 4.537 4.537 4.731 -0.194 RESID 78 (R): CA 54.332 54.332 54.454 -0.122 RESID 78 (R): CB 31.710 31.710 31.952 -0.242 RESID 78 (R): H 8.130 8.130 8.302 -0.172 RESID 79 (V): HA 4.576 4.576 4.353 0.223 RESID 79 (V): CA 62.193 62.193 62.407 -0.214 RESID 79 (V): CB 31.410 31.410 32.039 -0.629 RESID 79 (V): H 10.202 10.202 9.169 1.033 RESID 80 (T): HA 4.620 4.620 4.548 0.072 RESID 80 (T): CA 62.470 62.470 60.889 1.581 RESID 80 (T): CB 69.248 69.248 70.401 -1.153 RESID 80 (T): H 9.041 9.041 8.167 0.874 RESID 81 (D): HA 5.798 5.798 5.197 0.601 RESID 81 (D): CA 53.264 53.264 54.017 -0.753 RESID 81 (D): CB 47.722 47.722 44.747 2.975 RESID 81 (D): H 7.238 7.238 7.561 -0.323 RESID 82 (V): HA 5.561 5.561 4.772 0.789 RESID 82 (V): CA 59.421 59.421 61.134 -1.713 RESID 82 (V): CB 36.410 36.410 34.104 2.306 RESID 82 (V): H 9.434 9.434 9.050 0.384 RESID 83 (I): HA 4.500 4.500 4.172 0.328 RESID 83 (I): CA 61.020 61.020 62.048 -1.028 RESID 83 (I): CB 40.807 40.807 38.263 2.544 RESID 83 (I): H 8.861 8.861 8.809 0.052 RESID 84 (I): HA 5.056 5.056 4.452 0.604 RESID 84 (I): CA 58.350 58.350 58.654 -0.304 RESID 84 (I): CB 37.697 37.697 39.052 -1.355 RESID 84 (I): H 8.597 8.597 8.528 0.069 RESID 85 (T): HA 4.411 4.411 4.303 0.108 RESID 85 (T): CA 64.165 64.165 63.369 0.796 RESID 85 (T): CB 70.032 70.032 70.151 -0.119 RESID 85 (T): H 11.087 11.087 8.724 2.363 RESID 86 (H): HA 4.750 4.750 5.177 -0.427 RESID 86 (H): CA 58.114 58.114 53.174 4.940 RESID 86 (H): CB 28.153 28.153 32.069 -3.916 RESID 86 (H): H 7.150 7.150 7.277 -0.127 RESID 87 (A): HA 4.341 4.341 4.279 0.062 RESID 87 (A): CA 51.532 51.532 51.517 0.015 RESID 87 (A): CB 17.393 17.393 18.489 -1.096 RESID 87 (A): H 8.764 8.764 8.595 0.169 RESID 88 (H): HA 5.402 5.402 4.612 0.790 RESID 88 (H): CA 52.580 52.580 54.940 -2.360 RESID 88 (H): CB 35.447 35.447 34.123 1.324 RESID 88 (H): H 6.264 6.264 7.598 -1.334 RESID 89 (A): HA 3.649 3.649 4.197 -0.548 RESID 89 (A): CA 55.973 55.973 55.398 0.575 RESID 89 (A): CB 19.881 19.881 19.164 0.717 RESID 89 (A): H 8.945 8.945 8.784 0.161 RESID 90 (D): HA 2.403 2.403 4.045 -1.642 RESID 90 (D): CA 56.569 56.569 53.955 2.614 RESID 90 (D): CB 36.149 36.149 39.621 -3.472 RESID 90 (D): H 8.199 8.199 8.361 -0.162 RESID 91 (R): HA 3.885 3.885 4.410 -0.525 RESID 91 (R): CA 54.637 54.637 56.204 -1.567 RESID 91 (R): H 6.732 6.732 7.821 -1.089 RESID 92 (I): HA 3.953 3.953 4.581 -0.628 RESID 92 (I): CA 60.877 60.877 60.174 0.703 RESID 92 (I): CB 42.620 42.620 36.953 5.667 RESID 92 (I): H 7.824 7.824 8.406 -0.582 RESID 93 (G): CA 47.287 47.287 47.714 -0.427 RESID 93 (G): H 8.442 8.442 7.893 0.549 RESID 94 (G): CA 44.545 44.545 43.662 0.883 RESID 94 (G): H 7.261 7.261 7.830 -0.569 RESID 95 (I): HA 3.935 3.935 3.684 0.251 RESID 95 (I): CA 63.878 63.878 64.406 -0.528 RESID 95 (I): CB 38.268 38.268 38.436 -0.168 RESID 95 (I): H 8.182 8.182 8.230 -0.048 RESID 96 (K): HA 3.952 3.952 4.095 -0.143 RESID 96 (K): CA 61.362 61.362 58.822 2.540 RESID 96 (K): CB 31.499 31.499 31.643 -0.144 RESID 96 (K): H 9.288 9.288 8.506 0.782 RESID 97 (T): HA 3.855 3.855 4.145 -0.290 RESID 97 (T): CA 67.432 67.432 65.613 1.819 RESID 97 (T): CB 68.034 68.034 68.937 -0.903 RESID 97 (T): H 7.923 7.923 7.699 0.224 RESID 98 (L): HA 3.810 3.810 4.020 -0.210 RESID 98 (L): CA 58.135 58.135 57.703 0.432 RESID 98 (L): CB 39.332 39.332 41.450 -2.118 RESID 98 (L): H 7.697 7.697 8.204 -0.507 RESID 99 (K): HA 4.114 4.114 4.366 -0.252 RESID 99 (K): CA 59.620 59.620 56.294 3.326 RESID 99 (K): CB 31.762 31.762 31.783 -0.021 RESID 99 (K): H 8.292 8.292 7.317 0.975 RESID 100 (E): HA 4.101 4.101 4.422 -0.321 RESID 100 (E): CA 59.229 59.229 57.420 1.809 RESID 100 (E): CB 29.644 29.644 31.510 -1.866 RESID 100 (E): H 8.499 8.499 7.888 0.611 RESID 101 (R): HA 4.427 4.427 4.563 -0.136 RESID 101 (R): CA 55.717 55.717 55.422 0.295 RESID 101 (R): CB 31.584 31.584 30.696 0.888 RESID 101 (R): H 7.511 7.511 7.557 -0.046 RESID 102 (G): CA 46.395 46.395 44.930 1.465 RESID 102 (G): H 7.886 7.886 8.336 -0.450 RESID 103 (I): HA 3.601 3.601 4.176 -0.575 RESID 103 (I): CA 61.475 61.475 60.803 0.672 RESID 103 (I): CB 38.442 38.442 39.088 -0.646 RESID 103 (I): H 8.115 8.115 7.650 0.465 RESID 104 (K): HA 3.994 3.994 4.497 -0.503 RESID 104 (K): CA 57.243 57.243 54.351 2.892 RESID 104 (K): CB 33.070 33.070 33.928 -0.858 RESID 104 (K): H 7.444 7.444 7.918 -0.474 RESID 105 (A): HA 4.942 4.942 4.702 0.240 RESID 105 (A): CA 49.317 49.317 50.235 -0.918 RESID 105 (A): CB 17.978 17.978 18.819 -0.841 RESID 105 (A): H 8.639 8.639 8.679 -0.040 RESID 106 (H): HA 5.102 5.102 4.403 0.699 RESID 106 (H): CA 56.152 56.152 57.614 -1.462 RESID 106 (H): CB 29.570 29.570 30.179 -0.609 RESID 106 (H): H 9.346 9.346 7.978 1.368 RESID 107 (S): HA 4.987 4.987 4.689 0.298 RESID 107 (S): CA 58.507 58.507 57.651 0.856 RESID 107 (S): CB 67.160 67.160 65.636 1.524 RESID 107 (S): H 8.509 8.509 8.268 0.241 RESID 108 (T): HA 4.901 4.901 4.435 0.466 RESID 108 (T): CA 61.886 61.886 60.807 1.079 RESID 108 (T): CB 70.413 70.413 69.655 0.758 RESID 108 (T): H 10.128 10.128 8.183 1.945 RESID 109 (A): HA 4.157 4.157 4.060 0.097 RESID 109 (A): CA 55.979 55.979 54.919 1.060 RESID 109 (A): CB 17.745 17.745 18.425 -0.680 RESID 109 (A): H 9.041 9.041 8.975 0.066 RESID 110 (L): HA 4.234 4.234 4.108 0.126 RESID 110 (L): CA 57.791 57.791 57.534 0.257 RESID 110 (L): CB 40.935 40.935 41.666 -0.730 RESID 110 (L): H 8.208 8.208 7.918 0.290 RESID 111 (T): HA 4.068 4.068 4.146 -0.078 RESID 111 (T): CA 66.403 66.403 65.811 0.592 RESID 111 (T): CB 67.638 67.638 68.148 -0.510 RESID 111 (T): H 8.137 8.137 7.490 0.647 RESID 112 (A): HA 3.849 3.849 4.311 -0.462 RESID 112 (A): CA 55.888 55.888 54.389 1.500 RESID 112 (A): CB 17.294 17.294 18.243 -0.949 RESID 112 (A): H 7.444 7.444 7.583 -0.139 RESID 113 (E): HA 4.088 4.088 4.098 -0.010 RESID 113 (E): CA 59.386 59.386 58.977 0.409 RESID 113 (E): CB 29.692 29.692 29.553 0.139 RESID 113 (E): H 7.997 7.997 7.795 0.202 RESID 114 (L): HA 4.086 4.086 4.350 -0.264 RESID 114 (L): CA 57.653 57.653 56.234 1.419 RESID 114 (L): CB 41.014 41.014 42.180 -1.166 RESID 114 (L): H 8.540 8.540 7.470 1.070 RESID 115 (A): HA 4.095 4.095 4.148 -0.053 RESID 115 (A): CA 56.243 56.243 55.456 0.787 RESID 115 (A): CB 18.388 18.388 18.200 0.188 RESID 115 (A): H 8.820 8.820 7.511 1.309 RESID 116 (K): HA 4.372 4.372 4.075 0.296 RESID 116 (K): CA 59.279 59.279 58.712 0.567 RESID 116 (K): CB 32.241 32.241 31.910 0.331 RESID 116 (K): H 7.623 7.623 7.740 -0.117 RESID 117 (K): CB 32.613 32.613 32.130 0.483 RESID 117 (K): H 8.085 8.085 7.972 0.113 RESID 118 (N): HA 4.912 4.912 4.787 0.125 RESID 118 (N): CA 53.232 53.232 53.531 -0.299 RESID 118 (N): CB 39.311 39.311 39.702 -0.391 RESID 118 (N): H 8.077 8.077 8.132 -0.055 RESID 119 (G): CA 45.904 45.904 44.716 1.188 RESID 119 (G): H 7.781 7.781 7.894 -0.113 RESID 120 (Y): HA 4.833 4.833 4.318 0.515 RESID 120 (Y): CA 57.608 57.608 58.963 -1.355 RESID 120 (Y): CB 40.496 40.496 38.829 1.667 RESID 120 (Y): H 8.299 8.299 7.344 0.955 RESID 121 (E): HA 4.155 4.155 4.365 -0.210 RESID 121 (E): CA 57.018 57.018 55.983 1.035 RESID 121 (E): CB 30.259 30.259 29.991 0.268 RESID 121 (E): H 8.003 8.003 8.860 -0.857 RESID 122 (E): HA 4.397 4.397 4.159 0.238 RESID 122 (E): CA 55.238 55.238 56.332 -1.094 RESID 122 (E): CB 31.703 31.703 29.729 1.974 RESID 122 (E): H 8.268 8.268 8.052 0.216 RESID 123 (P): HA 4.756 4.756 4.440 0.316 RESID 123 (P): CA 61.664 61.664 62.279 -0.615 RESID 123 (P): CB 30.926 30.926 32.480 -1.554 RESID 124 (L): HA 4.005 4.005 4.013 -0.008 RESID 124 (L): CA 57.828 57.828 56.376 1.452 RESID 124 (L): CB 44.024 44.024 41.693 2.331 RESID 124 (L): H 8.829 8.829 8.161 0.668 RESID 125 (G): CA 47.138 47.138 45.849 1.289 RESID 125 (G): H 7.413 7.413 8.141 -0.728 RESID 126 (D): HA 4.473 4.473 4.836 -0.363 RESID 126 (D): CA 54.331 54.331 53.580 0.751 RESID 126 (D): CB 40.297 40.297 41.777 -1.480 RESID 126 (D): H 9.772 9.772 7.918 1.854 RESID 127 (L): HA 4.411 4.411 4.678 -0.267 RESID 127 (L): CA 54.710 54.710 53.321 1.389 RESID 127 (L): CB 41.142 41.142 45.970 -4.828 RESID 127 (L): H 8.521 8.521 7.698 0.823 RESID 128 (Q): HA 4.537 4.537 4.633 -0.096 RESID 128 (Q): CA 54.371 54.371 55.434 -1.063 RESID 128 (Q): CB 29.681 29.681 29.886 -0.205 RESID 128 (Q): H 7.960 7.960 8.148 -0.188 RESID 129 (T): HA 4.434 4.434 4.021 0.413 RESID 129 (T): CA 68.716 68.716 65.642 3.074 RESID 129 (T): CB 67.501 67.501 68.893 -1.392 RESID 129 (T): H 8.444 8.444 8.329 0.115 RESID 130 (V): HA 5.152 5.152 4.222 0.930 RESID 130 (V): CA 62.024 62.024 61.590 0.434 RESID 130 (V): CB 34.541 34.541 32.819 1.722 RESID 130 (V): H 7.549 7.549 7.772 -0.223 RESID 131 (T): HA 4.720 4.720 4.547 0.173 RESID 131 (T): CA 62.271 62.271 61.117 1.154 RESID 131 (T): CB 71.331 71.331 70.333 0.998 RESID 131 (T): H 8.691 8.691 9.047 -0.356 RESID 132 (N): HA 5.409 5.409 4.815 0.594 RESID 132 (N): CA 53.605 53.605 53.924 -0.319 RESID 132 (N): CB 40.850 40.850 38.211 2.639 RESID 132 (N): H 9.008 9.008 8.782 0.226 RESID 133 (L): HA 4.521 4.521 4.194 0.327 RESID 133 (L): CA 53.672 53.672 55.100 -1.428 RESID 133 (L): CB 45.607 45.607 42.427 3.180 RESID 133 (L): H 9.245 9.245 7.778 1.467 RESID 134 (K): HA 4.817 4.817 4.346 0.471 RESID 134 (K): CA 55.520 55.520 56.031 -0.511 RESID 134 (K): CB 34.943 34.943 34.305 0.638 RESID 134 (K): H 8.057 8.057 7.722 0.335 RESID 135 (F): HA 4.830 4.830 4.848 -0.018 RESID 135 (F): CA 55.512 55.512 56.668 -1.156 RESID 135 (F): CB 41.064 41.064 38.601 2.463 RESID 135 (F): H 8.730 8.730 8.386 0.344 RESID 136 (G): CA 47.668 47.668 45.044 2.624 RESID 136 (G): H 8.873 8.873 8.269 0.604 RESID 137 (N): HA 4.731 4.731 4.891 -0.160 RESID 137 (N): CA 53.394 53.394 52.989 0.405 RESID 137 (N): CB 38.485 38.485 38.539 -0.055 RESID 138 (M): HA 5.130 5.130 4.769 0.361 RESID 138 (M): CA 55.040 55.040 54.814 0.226 RESID 138 (M): CB 34.025 34.025 36.787 -2.762 RESID 138 (M): H 8.306 8.306 7.493 0.813 RESID 139 (K): HA 4.787 4.787 4.661 0.126 RESID 139 (K): CA 55.971 55.971 55.194 0.777 RESID 139 (K): CB 34.958 34.958 33.746 1.212 RESID 139 (K): H 7.939 7.939 8.356 -0.417 RESID 140 (V): HA 4.675 4.675 4.862 -0.187 RESID 140 (V): CA 61.263 61.263 59.908 1.355 RESID 140 (V): CB 36.626 36.626 35.085 1.541 RESID 140 (V): H 8.674 8.674 8.630 0.044 RESID 141 (E): HA 5.821 5.821 4.962 0.859 RESID 141 (E): CA 54.295 54.295 55.184 -0.889 RESID 141 (E): CB 34.236 34.236 33.462 0.774 RESID 141 (E): H 9.576 9.576 9.290 0.286 RESID 142 (T): HA 5.450 5.450 4.542 0.908 RESID 142 (T): CA 60.561 60.561 62.604 -2.043 RESID 142 (T): CB 68.968 68.968 69.878 -0.910 RESID 142 (T): H 9.592 9.592 8.285 1.307 RESID 143 (F): HA 6.000 6.000 4.747 1.253 RESID 143 (F): CA 54.743 54.743 57.934 -3.191 RESID 143 (F): CB 42.998 42.998 42.870 0.129 RESID 144 (Y): HA 5.283 5.283 4.919 0.364 RESID 144 (Y): CA 53.337 53.337 53.494 -0.157 RESID 144 (Y): CB 38.585 38.585 38.968 -0.383 RESID 144 (Y): H 8.788 8.788 7.951 0.837 RESID 145 (P): HA 3.729 3.729 4.195 -0.466 RESID 145 (P): CA 62.473 62.473 63.486 -1.013 RESID 145 (P): CB 32.527 32.527 32.727 -0.200 RESID 146 (G): CA 43.399 43.399 44.223 -0.824 RESID 147 (K): HA 4.061 4.061 4.137 -0.076 RESID 147 (K): CA 56.102 56.102 56.360 -0.258 RESID 147 (K): CB 34.099 34.099 32.270 1.829 RESID 147 (K): H 7.881 7.881 8.039 -0.158 RESID 148 (G): CA 47.594 47.594 45.825 1.769 RESID 148 (G): H 7.956 7.956 7.858 0.098 RESID 149 (H): HA 3.122 3.122 3.873 -0.751 RESID 149 (H): CA 58.862 58.862 57.775 1.087 RESID 149 (H): CB 27.259 27.259 30.029 -2.770 RESID 149 (H): H 6.821 6.821 7.731 -0.910 RESID 150 (T): HA 4.674 4.674 4.570 0.104 RESID 150 (T): CA 59.460 59.460 59.409 0.051 RESID 150 (T): CB 73.184 73.184 71.965 1.219 RESID 150 (T): H 7.367 7.367 6.944 0.423 RESID 151 (E): HA 3.532 3.532 3.897 -0.365 RESID 151 (E): CA 58.200 58.200 59.602 -1.402 RESID 151 (E): CB 30.725 30.725 29.965 0.760 RESID 151 (E): H 9.712 9.712 9.017 0.695 RESID 152 (D): HA 4.497 4.497 4.624 -0.127 RESID 152 (D): CA 53.742 53.742 51.477 2.265 RESID 152 (D): CB 41.849 41.849 39.304 2.545 RESID 152 (D): H 9.462 9.462 8.007 1.455 RESID 153 (N): HA 4.769 4.769 4.834 -0.065 RESID 153 (N): CA 54.234 54.234 53.004 1.230 RESID 153 (N): CB 39.357 39.357 40.444 -1.087 RESID 153 (N): H 6.492 6.492 7.632 -1.140 RESID 154 (I): HA 5.415 5.415 4.641 0.774 RESID 154 (I): CA 59.877 59.877 59.238 0.639 RESID 154 (I): CB 42.210 42.210 41.933 0.277 RESID 154 (I): H 8.511 8.511 8.032 0.479 RESID 155 (V): HA 5.157 5.157 4.697 0.460 RESID 155 (V): CA 58.866 58.866 59.573 -0.707 RESID 155 (V): CB 33.792 33.792 35.099 -1.308 RESID 155 (V): H 9.101 9.101 9.018 0.083 RESID 156 (V): HA 5.124 5.124 4.373 0.751 RESID 156 (V): CA 60.974 60.974 61.836 -0.862 RESID 156 (V): CB 34.934 34.934 33.586 1.348 RESID 156 (V): H 8.085 8.085 7.885 0.200 RESID 157 (W): HA 5.583 5.583 4.981 0.602 RESID 157 (W): CA 54.349 54.349 55.510 -1.161 RESID 157 (W): CB 34.325 34.325 34.090 0.235 RESID 157 (W): H 10.217 10.217 9.116 1.101 RESID 158 (L): HA 5.203 5.203 4.895 0.308 RESID 158 (L): CA 50.440 50.440 51.239 -0.799 RESID 158 (L): CB 41.222 41.222 42.867 -1.645 RESID 158 (L): H 8.041 8.041 6.999 1.042 RESID 159 (P): HA 3.721 3.721 4.392 -0.671 RESID 159 (P): CA 64.052 64.052 63.634 0.418 RESID 159 (P): CB 32.708 32.708 30.646 2.062 RESID 160 (Q): HA 3.956 3.956 4.020 -0.064 RESID 160 (Q): CA 57.278 57.278 56.161 1.117 RESID 160 (Q): CB 28.404 28.404 30.084 -1.680 RESID 160 (Q): H 8.853 8.853 8.352 0.501 RESID 161 (Y): HA 4.709 4.709 4.574 0.135 RESID 161 (Y): CA 56.464 56.464 57.960 -1.496 RESID 161 (Y): CB 42.225 42.225 39.702 2.523 RESID 162 (N): HA 3.363 3.363 3.750 -0.387 RESID 162 (N): CA 54.803 54.803 54.251 0.553 RESID 162 (N): CB 35.926 35.926 36.721 -0.795 RESID 162 (N): H 7.555 7.555 7.764 -0.209 RESID 163 (I): HA 4.561 4.561 4.381 0.180 RESID 163 (I): CA 60.430 60.430 60.511 -0.081 RESID 163 (I): CB 41.735 41.735 38.682 3.053 RESID 163 (I): H 6.216 6.216 7.289 -1.073 RESID 164 (L): HA 5.357 5.357 4.966 0.391 RESID 164 (L): CA 52.736 52.736 53.978 -1.242 RESID 164 (L): CB 46.315 46.315 45.261 1.054 RESID 164 (L): H 8.933 8.933 8.018 0.915 RESID 165 (V): HA 4.299 4.299 4.502 -0.203 RESID 165 (V): CA 62.192 62.192 60.222 1.970 RESID 165 (V): CB 30.301 30.301 30.326 -0.025 RESID 165 (V): H 10.434 10.434 8.384 2.050 RESID 166 (G): CA 45.835 45.835 46.775 -0.940 RESID 166 (G): H 8.808 8.808 8.638 0.170 RESID 167 (G): CA 45.287 45.287 44.900 0.387 RESID 167 (G): H 7.777 7.777 7.635 0.142 RESID 168 (C): HA 4.461 4.461 4.400 0.061 RESID 168 (C): CA 63.031 63.031 60.497 2.534 RESID 168 (C): CB 29.612 29.612 26.093 3.519 RESID 168 (C): H 8.204 8.204 8.568 -0.364 RESID 169 (L): HA 3.972 3.972 4.430 -0.458 RESID 169 (L): CA 56.335 56.335 57.483 -1.147 RESID 169 (L): CB 44.130 44.130 42.754 1.376 RESID 169 (L): H 6.680 6.680 7.845 -1.165 RESID 170 (V): HA 4.419 4.419 4.114 0.305 RESID 170 (V): CA 61.204 61.204 62.276 -1.071 RESID 170 (V): CB 34.117 34.117 32.577 1.540 RESID 170 (V): H 7.781 7.781 7.474 0.307 RESID 171 (K): HA 4.781 4.781 4.581 0.200 RESID 171 (K): CA 52.404 52.404 54.538 -2.134 RESID 171 (K): CB 32.301 32.301 34.905 -2.604 RESID 171 (K): H 8.488 8.488 8.391 0.097 RESID 172 (S): HA 4.594 4.594 4.515 0.079 RESID 172 (S): CA 57.699 57.699 58.521 -0.822 RESID 172 (S): CB 64.263 64.263 64.550 -0.287 RESID 172 (S): H 8.473 8.473 8.861 -0.388 RESID 173 (T): HA 3.100 3.100 3.578 -0.478 RESID 173 (T): CA 64.804 64.804 64.376 0.428 RESID 173 (T): CB 68.111 68.111 68.293 -0.182 RESID 173 (T): H 8.275 8.275 8.680 -0.405 RESID 174 (S): HA 4.345 4.345 4.370 -0.025 RESID 174 (S): CA 58.978 58.978 59.644 -0.666 RESID 174 (S): CB 63.409 63.409 63.468 -0.059 RESID 174 (S): H 7.970 7.970 7.692 0.278 RESID 175 (A): HA 4.539 4.539 4.291 0.248 RESID 175 (A): CA 52.727 52.727 53.131 -0.404 RESID 175 (A): CB 19.661 19.661 19.825 -0.164 RESID 175 (A): H 7.814 7.814 7.250 0.564 RESID 176 (K): HA 4.610 4.610 4.567 0.043 RESID 176 (K): CA 55.117 55.117 57.222 -2.106 RESID 176 (K): CB 33.117 33.117 33.917 -0.800 RESID 176 (K): H 8.914 8.914 8.582 0.332 RESID 177 (D): HA 4.690 4.690 4.623 0.067 RESID 177 (D): CA 52.828 52.828 52.927 -0.099 RESID 177 (D): CB 42.912 42.912 42.563 0.349 RESID 177 (D): H 7.867 7.867 7.612 0.255 RESID 178 (L): HA 4.029 4.029 4.217 -0.188 RESID 178 (L): CA 55.498 55.498 56.409 -0.911 RESID 178 (L): CB 42.242 42.242 42.340 -0.098 RESID 178 (L): H 8.333 8.333 8.584 -0.251 RESID 179 (G): CA 45.294 45.294 44.490 0.804 RESID 179 (G): H 8.715 8.715 7.891 0.824 RESID 180 (N): HA 4.676 4.676 4.738 -0.062 RESID 180 (N): CA 53.729 53.729 53.939 -0.210 RESID 180 (N): CB 38.246 38.246 38.793 -0.547 RESID 180 (N): H 8.855 8.855 8.621 0.234 RESID 181 (V): HA 4.751 4.751 4.543 0.208 RESID 181 (V): CA 60.486 60.486 62.096 -1.610 RESID 181 (V): CB 31.566 31.566 31.949 -0.383 RESID 181 (V): H 8.524 8.524 8.179 0.345 RESID 182 (A): HA 4.154 4.154 4.141 0.013 RESID 182 (A): CA 55.955 55.955 54.387 1.568 RESID 182 (A): CB 18.480 18.480 18.855 -0.375 RESID 182 (A): H 8.189 8.189 8.084 0.105 RESID 183 (D): HA 4.920 4.920 4.741 0.179 RESID 183 (D): CA 52.898 52.898 53.599 -0.701 RESID 183 (D): CB 41.451 41.451 40.544 0.907 RESID 183 (D): H 8.082 8.082 8.482 -0.400 RESID 184 (A): HA 4.419 4.419 4.490 -0.071 RESID 184 (A): CA 51.222 51.222 51.323 -0.101 RESID 184 (A): CB 22.332 22.332 22.169 0.163 RESID 184 (A): H 7.058 7.058 7.221 -0.163 RESID 185 (Y): HA 4.646 4.646 4.800 -0.154 RESID 185 (Y): CA 56.712 56.712 57.303 -0.591 RESID 185 (Y): CB 38.371 38.371 37.856 0.515 RESID 185 (Y): H 8.844 8.844 8.851 -0.007 RESID 186 (V): HA 4.120 4.120 4.005 0.115 RESID 186 (V): CA 67.234 67.234 65.920 1.314 RESID 186 (V): CB 31.720 31.720 31.696 0.024 RESID 186 (V): H 8.626 8.626 8.477 0.149 RESID 187 (N): HA 4.801 4.801 4.642 0.159 RESID 187 (N): CA 55.707 55.707 55.564 0.143 RESID 187 (N): CB 38.024 38.024 38.560 -0.536 RESID 187 (N): H 8.887 8.887 8.737 0.150 RESID 188 (E): HA 4.505 4.505 4.411 0.094 RESID 188 (E): CA 58.127 58.127 57.948 0.179 RESID 188 (E): CB 31.015 31.015 29.908 1.107 RESID 188 (E): H 7.957 7.957 7.604 0.353 RESID 189 (W): HA 4.712 4.712 4.472 0.240 RESID 189 (W): CA 59.561 59.561 60.804 -1.243 RESID 189 (W): CB 30.777 30.777 29.446 1.331 RESID 189 (W): H 8.065 8.065 8.794 -0.729 RESID 190 (S): HA 4.021 4.021 4.087 -0.066 RESID 190 (S): CA 62.020 62.020 61.544 0.476 RESID 190 (S): CB 62.016 62.016 62.680 -0.664 RESID 190 (S): H 8.468 8.468 8.294 0.174 RESID 191 (T): HA 4.035 4.035 4.129 -0.094 RESID 191 (T): CA 66.332 66.332 66.498 -0.166 RESID 191 (T): CB 68.522 68.522 68.774 -0.252 RESID 191 (T): H 7.580 7.580 7.413 0.167 RESID 192 (S): HA 4.247 4.247 4.141 0.106 RESID 192 (S): CA 62.217 62.217 62.370 -0.153 RESID 192 (S): CB 62.028 62.028 62.821 -0.793 RESID 192 (S): H 8.616 8.616 8.078 0.538 RESID 193 (I): HA 3.753 3.753 3.793 -0.040 RESID 193 (I): CA 64.397 64.397 63.776 0.621 RESID 193 (I): CB 35.777 35.777 36.675 -0.898 RESID 193 (I): H 8.172 8.172 8.448 -0.276 RESID 194 (E): HA 4.063 4.063 4.066 -0.003 RESID 194 (E): CA 60.461 60.461 59.203 1.258 RESID 194 (E): CB 29.036 29.036 29.310 -0.274 RESID 194 (E): H 8.673 8.673 7.861 0.812 RESID 195 (N): HA 4.562 4.562 4.672 -0.110 RESID 195 (N): CA 55.659 55.659 55.396 0.263 RESID 195 (N): CB 37.410 37.410 40.039 -2.629 RESID 195 (N): H 8.692 8.692 7.826 0.866 RESID 196 (V): HA 3.603 3.603 3.741 -0.138 RESID 196 (V): CA 67.544 67.544 65.297 2.247 RESID 196 (V): CB 31.517 31.517 31.824 -0.307 RESID 196 (V): H 7.775 7.775 7.823 -0.048 RESID 197 (L): HA 4.012 4.012 4.505 -0.493 RESID 197 (L): CA 57.450 57.450 56.382 1.068 RESID 197 (L): CB 42.363 42.363 42.020 0.343 RESID 197 (L): H 8.167 8.167 7.879 0.288 RESID 198 (K): HA 3.963 3.963 4.273 -0.310 RESID 198 (K): CA 58.050 58.050 56.861 1.189 RESID 198 (K): CB 33.234 33.234 32.917 0.317 RESID 198 (K): H 8.043 8.043 7.707 0.336 RESID 199 (R): HA 3.622 3.622 3.986 -0.364 RESID 199 (R): CA 58.625 58.625 56.944 1.681 RESID 199 (R): CB 30.507 30.507 29.214 1.293 RESID 199 (R): H 7.119 7.119 7.728 -0.609 RESID 200 (Y): HA 4.439 4.439 4.351 0.088 RESID 200 (Y): CA 54.859 54.859 57.754 -2.895 RESID 200 (Y): CB 36.695 36.695 38.863 -2.168 RESID 200 (Y): H 7.276 7.276 7.233 0.043 RESID 201 (R): HA 4.269 4.269 4.005 0.264 RESID 201 (R): CA 57.139 57.139 57.360 -0.221 RESID 201 (R): CB 30.719 30.719 27.624 3.095 RESID 201 (R): H 7.878 7.878 8.870 -0.992 RESID 202 (N): HA 4.990 4.990 4.993 -0.003 RESID 202 (N): CA 52.524 52.524 52.900 -0.376 RESID 202 (N): CB 38.719 38.719 40.563 -1.844 RESID 202 (N): H 8.543 8.543 8.496 0.047 RESID 203 (I): HA 4.105 4.105 4.342 -0.237 RESID 203 (I): CA 62.847 62.847 62.955 -0.108 RESID 203 (I): CB 41.096 41.096 38.428 2.668 RESID 203 (I): H 8.291 8.291 7.938 0.353 RESID 204 (N): HA 5.132 5.132 4.792 0.341 RESID 204 (N): CA 54.513 54.513 53.824 0.689 RESID 204 (N): CB 39.761 39.761 41.122 -1.361 RESID 204 (N): H 9.450 9.450 8.948 0.502 RESID 205 (A): HA 5.051 5.051 4.702 0.349 RESID 205 (A): CA 51.456 51.456 51.894 -0.438 RESID 205 (A): CB 21.904 21.904 21.402 0.502 RESID 205 (A): H 7.439 7.439 7.481 -0.042 RESID 206 (V): HA 5.302 5.302 4.745 0.557 RESID 206 (V): CA 60.200 60.200 60.060 0.140 RESID 206 (V): CB 34.559 34.559 33.900 0.659 RESID 206 (V): H 8.728 8.728 8.330 0.398 RESID 207 (V): HA 4.630 4.630 4.463 0.167 RESID 207 (V): CA 58.369 58.369 59.052 -0.683 RESID 207 (V): CB 33.700 33.700 32.339 1.361 RESID 207 (V): H 9.038 9.038 8.222 0.816 RESID 208 (P): HA 4.827 4.827 4.814 0.013 RESID 208 (P): CA 62.077 62.077 62.832 -0.755 RESID 208 (P): CB 32.734 32.734 32.766 -0.032 RESID 209 (G): CA 47.753 47.753 45.534 2.219 RESID 209 (G): H 7.352 7.352 8.304 -0.952 RESID 210 (H): HA 4.493 4.493 4.940 -0.447 RESID 210 (H): CA 55.379 55.379 55.048 0.331 RESID 210 (H): CB 31.233 31.233 30.339 0.894 RESID 210 (H): H 7.733 7.733 8.203 -0.470 RESID 211 (G): CA 43.749 43.749 45.737 -1.988 RESID 211 (G): H 9.424 9.424 8.188 1.236 RESID 212 (E): HA 4.250 4.250 4.487 -0.237 RESID 212 (E): CA 57.154 57.154 55.093 2.061 RESID 212 (E): CB 30.286 30.286 32.075 -1.789 RESID 212 (E): H 8.347 8.347 8.196 0.151 RESID 213 (V): HA 3.943 3.943 4.170 -0.227 RESID 213 (V): CA 64.058 64.058 63.524 0.534 RESID 213 (V): CB 32.179 32.179 31.603 0.576 RESID 213 (V): H 8.389 8.389 8.391 -0.002 RESID 214 (G): CA 45.688 45.688 45.758 -0.070 RESID 214 (G): H 8.226 8.226 8.879 -0.653 RESID 215 (D): HA 4.913 4.913 4.686 0.227 RESID 215 (D): CA 52.726 52.726 52.928 -0.202 RESID 215 (D): CB 41.601 41.601 41.728 -0.127 RESID 215 (D): H 8.448 8.448 7.656 0.792 RESID 216 (K): HA 3.996 3.996 4.091 -0.095 RESID 216 (K): CA 59.964 59.964 58.991 0.973 RESID 216 (K): CB 32.526 32.526 32.491 0.035 RESID 216 (K): H 8.721 8.721 8.794 -0.073 RESID 217 (G): CA 47.213 47.213 46.857 0.356 RESID 217 (G): H 9.322 9.322 8.637 0.685 RESID 218 (L): HA 4.324 4.324 3.958 0.366 RESID 218 (L): CA 59.510 59.510 57.549 1.961 RESID 218 (L): CB 41.443 41.443 41.604 -0.161 RESID 218 (L): H 8.558 8.558 7.863 0.695 RESID 219 (L): HA 4.090 4.090 4.085 0.005 RESID 219 (L): CA 59.777 59.777 58.255 1.522 RESID 219 (L): CB 40.352 40.352 41.599 -1.248 RESID 219 (L): H 8.046 8.046 7.634 0.412 RESID 220 (L): HA 4.113 4.113 3.916 0.197 RESID 220 (L): CA 57.987 57.987 57.746 0.241 RESID 220 (L): CB 40.157 40.157 41.356 -1.199 RESID 220 (L): H 7.055 7.055 7.262 -0.207 RESID 221 (H): HA 4.519 4.519 4.232 0.287 RESID 221 (H): CA 58.962 58.962 60.133 -1.171 RESID 221 (H): CB 30.178 30.178 30.135 0.043 RESID 221 (H): H 8.837 8.837 8.390 0.447 RESID 222 (T): HA 4.479 4.479 3.686 0.793 RESID 222 (T): CA 68.781 68.781 66.580 2.201 RESID 222 (T): CB 68.705 68.705 68.650 0.055 RESID 222 (T): H 7.730 7.730 7.986 -0.256 RESID 223 (L): HA 3.943 3.943 3.760 0.183 RESID 223 (L): CA 58.362 58.362 58.592 -0.230 RESID 223 (L): CB 41.393 41.393 41.447 -0.054 RESID 223 (L): H 7.548 7.548 7.437 0.111 RESID 224 (D): HA 4.376 4.376 4.288 0.088 RESID 224 (D): CA 57.584 57.584 57.544 0.040 RESID 224 (D): CB 40.297 40.297 40.643 -0.346 RESID 224 (D): H 7.728 7.728 7.448 0.280 RESID 225 (L): HA 3.987 3.987 3.966 0.021 RESID 225 (L): CA 56.306 56.306 56.637 -0.331 RESID 225 (L): CB 42.213 42.213 41.779 0.434 RESID 225 (L): H 7.474 7.474 7.137 0.337 RESID 226 (L): HA 4.044 4.044 4.130 -0.086 RESID 226 (L): CA 55.298 55.298 56.074 -0.776 RESID 226 (L): CB 43.788 43.788 42.390 1.398 RESID 226 (L): H 7.090 7.090 7.366 -0.276 N HA C CA CB H RESID 4 (V): ----- 0.080 ----- -0.077 ----- -0.106 RESID 5 (E): ----- -0.165 ----- -0.132 1.400 ----- RESID 6 (K): ----- -0.316 ----- 0.516 -1.978 0.149 RESID 7 (T): ----- -0.531 ----- 2.375 -1.320 0.132 RESID 8 (V): ----- 1.194 ----- -1.367 3.250 -0.418 RESID 9 (I): ----- 0.135 ----- 0.634 1.639 0.913 RESID 10 (K): ----- 0.602 ----- -0.324 0.559 0.438 RESID 11 (N): ----- 0.087 ----- -0.964 -1.646 0.331 RESID 12 (E): ----- -0.116 ----- 1.327 0.324 0.029 RESID 13 (T): ----- 0.011 ----- -0.703 -0.092 -0.436 RESID 14 (G): ----- ----- ----- 1.226 ----- -0.592 RESID 15 (T): ----- 0.186 ----- -2.518 0.763 0.618 RESID 16 (I): ----- -0.243 ----- 1.984 -0.749 -0.278 RESID 17 (S): ----- 0.332 ----- -1.701 0.938 0.633 RESID 18 (I): ----- 0.717 ----- 0.052 -1.359 0.674 RESID 19 (S): ----- 1.316 ----- -1.166 0.604 0.784 RESID 20 (Q): ----- 0.737 ----- 2.494 0.947 0.360 RESID 21 (L): ----- 0.266 ----- 1.101 -0.521 0.261 RESID 22 (N): ----- -0.333 ----- 0.278 -1.062 0.283 RESID 23 (K): ----- -0.054 ----- 0.825 -0.324 ----- RESID 24 (N): ----- 0.407 ----- 2.105 2.553 0.463 RESID 25 (V): ----- 0.282 ----- 0.379 0.426 0.342 RESID 26 (W): ----- 0.048 ----- -0.082 -2.419 0.336 RESID 27 (V): ----- 0.286 ----- 0.786 0.979 1.305 RESID 28 (H): ----- 0.248 ----- 0.187 1.280 -0.097 RESID 29 (T): ----- 1.144 ----- -0.089 1.542 0.594 RESID 30 (E): ----- 0.397 ----- 1.043 ----- 0.536 RESID 31 (L): ----- -0.381 ----- 0.377 -2.997 0.713 RESID 32 (G): ----- ----- ----- -1.548 ----- 0.342 RESID 33 (S): ----- 0.217 ----- -0.755 -2.571 0.142 RESID 34 (F): ----- 0.150 ----- -0.400 1.028 0.481 RESID 35 (N): ----- -0.146 ----- 0.162 0.090 ----- RESID 36 (G): ----- ----- ----- 0.258 ----- 0.082 RESID 37 (E): ----- 0.219 ----- -0.420 0.021 0.500 RESID 38 (A): ----- 0.837 ----- -1.743 -0.374 -0.093 RESID 39 (V): ----- 0.169 ----- -0.151 -1.006 0.581 RESID 40 (P): ----- 0.487 ----- -0.515 -0.659 ----- RESID 41 (S): ----- 0.013 ----- 1.461 0.827 0.283 RESID 42 (N): ----- 1.768 ----- -2.981 3.776 0.015 RESID 43 (G): ----- ----- ----- -0.847 ----- 0.744 RESID 44 (L): ----- 0.648 ----- -2.498 2.289 1.205 RESID 45 (V): ----- -0.554 ----- 1.549 -1.634 0.963 RESID 46 (L): ----- 0.278 ----- -0.233 -1.183 0.959 RESID 47 (N): ----- 0.167 ----- 0.656 0.875 0.855 RESID 48 (T): ----- 1.057 ----- -2.443 2.211 0.029 RESID 49 (S): ----- -0.330 ----- 1.952 -0.516 ----- RESID 50 (K): ----- 0.223 ----- -1.313 -2.025 0.537 RESID 51 (G): ----- ----- ----- -0.596 ----- -0.394 RESID 52 (L): ----- 0.792 ----- -2.350 1.561 1.075 RESID 53 (V): ----- 0.400 ----- -0.951 -0.710 0.949 RESID 54 (L): ----- 0.595 ----- -0.528 -0.111 -0.175 RESID 55 (V): ----- 0.550 ----- -0.589 -0.726 0.678 RESID 56 (D): ----- -0.067 ----- 5.437 -0.032 1.708 RESID 57 (S): ----- -0.074 ----- -4.383 1.852 0.246 RESID 58 (S): ----- -0.399 ----- -0.115 -0.601 -0.664 RESID 59 (W): ----- -0.528 ----- -1.782 0.785 -1.314 RESID 60 (D): ----- -0.616 ----- -0.903 -2.268 -0.270 RESID 61 (D): ----- 0.298 ----- 1.486 1.703 0.180 RESID 62 (K): ----- -0.090 ----- 1.592 -0.172 -0.072 RESID 63 (L): ----- -0.026 ----- 0.535 1.260 1.895 RESID 64 (T): ----- 0.277 ----- 1.706 0.207 -0.807 RESID 65 (K): ----- -0.266 ----- 1.167 0.173 0.966 RESID 66 (E): ----- -0.061 ----- 1.837 -0.395 -0.118 RESID 67 (L): ----- -0.097 ----- 1.399 -0.773 1.269 RESID 68 (I): ----- -0.314 ----- 0.928 0.084 0.013 RESID 69 (E): ----- -0.222 ----- ----- ----- 0.559 RESID 70 (M): ----- -0.492 ----- 2.353 -0.414 1.014 RESID 71 (V): ----- 0.253 ----- -0.226 -0.239 1.113 RESID 72 (E): ----- 0.044 ----- 3.954 0.845 1.068 RESID 73 (K): ----- -0.278 ----- 1.452 -1.750 -0.122 RESID 74 (K): ----- -0.350 ----- 0.961 -0.987 ----- RESID 75 (F): ----- -0.042 ----- 2.136 0.865 0.873 RESID 76 (Q): ----- 0.025 ----- -0.196 -0.228 -0.459 RESID 77 (K): ----- 0.070 ----- 0.293 0.937 -0.643 RESID 78 (R): ----- -0.194 ----- -0.122 -0.242 -0.172 RESID 79 (V): ----- 0.223 ----- -0.214 -0.629 1.033 RESID 80 (T): ----- 0.072 ----- 1.581 -1.153 0.874 RESID 81 (D): ----- 0.601 ----- -0.753 2.975 -0.323 RESID 82 (V): ----- 0.789 ----- -1.713 2.306 0.384 RESID 83 (I): ----- 0.328 ----- -1.028 2.544 0.052 RESID 84 (I): ----- 0.604 ----- -0.304 -1.355 0.069 RESID 85 (T): ----- 0.108 ----- 0.796 -0.119 2.363 RESID 86 (H): ----- -0.427 ----- 4.940 -3.916 -0.127 RESID 87 (A): ----- 0.062 ----- 0.015 -1.096 0.169 RESID 88 (H): ----- 0.790 ----- -2.360 1.324 -1.334 RESID 89 (A): ----- -0.548 ----- 0.575 0.717 0.161 RESID 90 (D): ----- -1.642 ----- 2.614 -3.472 -0.162 RESID 91 (R): ----- -0.525 ----- -1.567 ----- -1.089 RESID 92 (I): ----- -0.628 ----- 0.703 5.667 -0.582 RESID 93 (G): ----- ----- ----- -0.427 ----- 0.549 RESID 94 (G): ----- ----- ----- 0.883 ----- -0.569 RESID 95 (I): ----- 0.251 ----- -0.528 -0.168 -0.048 RESID 96 (K): ----- -0.143 ----- 2.540 -0.144 0.782 RESID 97 (T): ----- -0.290 ----- 1.819 -0.903 0.224 RESID 98 (L): ----- -0.210 ----- 0.432 -2.118 -0.507 RESID 99 (K): ----- -0.252 ----- 3.326 -0.021 0.975 RESID 100 (E): ----- -0.321 ----- 1.809 -1.866 0.611 RESID 101 (R): ----- -0.136 ----- 0.295 0.888 -0.046 RESID 102 (G): ----- ----- ----- 1.465 ----- -0.450 RESID 103 (I): ----- -0.575 ----- 0.672 -0.646 0.465 RESID 104 (K): ----- -0.503 ----- 2.892 -0.858 -0.474 RESID 105 (A): ----- 0.240 ----- -0.918 -0.841 -0.040 RESID 106 (H): ----- 0.699 ----- -1.462 -0.609 1.368 RESID 107 (S): ----- 0.298 ----- 0.856 1.524 0.241 RESID 108 (T): ----- 0.466 ----- 1.079 0.758 1.945 RESID 109 (A): ----- 0.097 ----- 1.060 -0.680 0.066 RESID 110 (L): ----- 0.126 ----- 0.257 -0.730 0.290 RESID 111 (T): ----- -0.078 ----- 0.592 -0.510 0.647 RESID 112 (A): ----- -0.462 ----- 1.500 -0.949 -0.139 RESID 113 (E): ----- -0.010 ----- 0.409 0.139 0.202 RESID 114 (L): ----- -0.264 ----- 1.419 -1.166 1.070 RESID 115 (A): ----- -0.053 ----- 0.787 0.188 1.309 RESID 116 (K): ----- 0.296 ----- 0.567 0.331 -0.117 RESID 117 (K): ----- ----- ----- ----- 0.483 0.113 RESID 118 (N): ----- 0.125 ----- -0.299 -0.391 -0.055 RESID 119 (G): ----- ----- ----- 1.188 ----- -0.113 RESID 120 (Y): ----- 0.515 ----- -1.355 1.667 0.955 RESID 121 (E): ----- -0.210 ----- 1.035 0.268 -0.857 RESID 122 (E): ----- 0.238 ----- -1.094 1.974 0.216 RESID 123 (P): ----- 0.316 ----- -0.615 -1.554 ----- RESID 124 (L): ----- -0.008 ----- 1.452 2.331 0.668 RESID 125 (G): ----- ----- ----- 1.289 ----- -0.728 RESID 126 (D): ----- -0.363 ----- 0.751 -1.480 1.854 RESID 127 (L): ----- -0.267 ----- 1.389 -4.828 0.823 RESID 128 (Q): ----- -0.096 ----- -1.063 -0.205 -0.188 RESID 129 (T): ----- 0.413 ----- 3.074 -1.392 0.115 RESID 130 (V): ----- 0.930 ----- 0.434 1.722 -0.223 RESID 131 (T): ----- 0.173 ----- 1.154 0.998 -0.356 RESID 132 (N): ----- 0.594 ----- -0.319 2.639 0.226 RESID 133 (L): ----- 0.327 ----- -1.428 3.180 1.467 RESID 134 (K): ----- 0.471 ----- -0.511 0.638 0.335 RESID 135 (F): ----- -0.018 ----- -1.156 2.463 0.344 RESID 136 (G): ----- ----- ----- 2.624 ----- 0.604 RESID 137 (N): ----- -0.160 ----- 0.405 -0.055 ----- RESID 138 (M): ----- 0.361 ----- 0.226 -2.762 0.813 RESID 139 (K): ----- 0.126 ----- 0.777 1.212 -0.417 RESID 140 (V): ----- -0.187 ----- 1.355 1.541 0.044 RESID 141 (E): ----- 0.859 ----- -0.889 0.774 0.286 RESID 142 (T): ----- 0.908 ----- -2.043 -0.910 1.307 RESID 143 (F): ----- 1.253 ----- -3.191 0.129 ----- RESID 144 (Y): ----- 0.364 ----- -0.157 -0.383 0.837 RESID 145 (P): ----- -0.466 ----- -1.013 -0.200 ----- RESID 146 (G): ----- ----- ----- -0.824 ----- ----- RESID 147 (K): ----- -0.076 ----- -0.258 1.829 -0.158 RESID 148 (G): ----- ----- ----- 1.769 ----- 0.098 RESID 149 (H): ----- -0.751 ----- 1.087 -2.770 -0.910 RESID 150 (T): ----- 0.104 ----- 0.051 1.219 0.423 RESID 151 (E): ----- -0.365 ----- -1.402 0.760 0.695 RESID 152 (D): ----- -0.127 ----- 2.265 2.545 1.455 RESID 153 (N): ----- -0.065 ----- 1.230 -1.087 -1.140 RESID 154 (I): ----- 0.774 ----- 0.639 0.277 0.479 RESID 155 (V): ----- 0.460 ----- -0.707 -1.308 0.083 RESID 156 (V): ----- 0.751 ----- -0.862 1.348 0.200 RESID 157 (W): ----- 0.602 ----- -1.161 0.235 1.101 RESID 158 (L): ----- 0.308 ----- -0.799 -1.645 1.042 RESID 159 (P): ----- -0.671 ----- 0.418 2.062 ----- RESID 160 (Q): ----- -0.064 ----- 1.117 -1.680 0.501 RESID 161 (Y): ----- 0.135 ----- -1.496 2.523 ----- RESID 162 (N): ----- -0.387 ----- 0.553 -0.795 -0.209 RESID 163 (I): ----- 0.180 ----- -0.081 3.053 -1.073 RESID 164 (L): ----- 0.391 ----- -1.242 1.054 0.915 RESID 165 (V): ----- -0.203 ----- 1.970 -0.025 2.050 RESID 166 (G): ----- ----- ----- -0.940 ----- 0.170 RESID 167 (G): ----- ----- ----- 0.387 ----- 0.142 RESID 168 (C): ----- 0.061 ----- 2.534 3.519 -0.364 RESID 169 (L): ----- -0.458 ----- -1.147 1.376 -1.165 RESID 170 (V): ----- 0.305 ----- -1.071 1.540 0.307 RESID 171 (K): ----- 0.200 ----- -2.134 -2.604 0.097 RESID 172 (S): ----- 0.079 ----- -0.822 -0.287 -0.388 RESID 173 (T): ----- -0.478 ----- 0.428 -0.182 -0.405 RESID 174 (S): ----- -0.025 ----- -0.666 -0.059 0.278 RESID 175 (A): ----- 0.248 ----- -0.404 -0.164 0.564 RESID 176 (K): ----- 0.043 ----- -2.106 -0.800 0.332 RESID 177 (D): ----- 0.067 ----- -0.099 0.349 0.255 RESID 178 (L): ----- -0.188 ----- -0.911 -0.098 -0.251 RESID 179 (G): ----- ----- ----- 0.804 ----- 0.824 RESID 180 (N): ----- -0.062 ----- -0.210 -0.547 0.234 RESID 181 (V): ----- 0.208 ----- -1.610 -0.383 0.345 RESID 182 (A): ----- 0.013 ----- 1.568 -0.375 0.105 RESID 183 (D): ----- 0.179 ----- -0.701 0.907 -0.400 RESID 184 (A): ----- -0.071 ----- -0.101 0.163 -0.163 RESID 185 (Y): ----- -0.154 ----- -0.591 0.515 -0.007 RESID 186 (V): ----- 0.115 ----- 1.314 0.024 0.149 RESID 187 (N): ----- 0.159 ----- 0.143 -0.536 0.150 RESID 188 (E): ----- 0.094 ----- 0.179 1.107 0.353 RESID 189 (W): ----- 0.240 ----- -1.243 1.331 -0.729 RESID 190 (S): ----- -0.066 ----- 0.476 -0.664 0.174 RESID 191 (T): ----- -0.094 ----- -0.166 -0.252 0.167 RESID 192 (S): ----- 0.106 ----- -0.153 -0.793 0.538 RESID 193 (I): ----- -0.040 ----- 0.621 -0.898 -0.276 RESID 194 (E): ----- -0.003 ----- 1.258 -0.274 0.812 RESID 195 (N): ----- -0.110 ----- 0.263 -2.629 0.866 RESID 196 (V): ----- -0.138 ----- 2.247 -0.307 -0.048 RESID 197 (L): ----- -0.493 ----- 1.068 0.343 0.288 RESID 198 (K): ----- -0.310 ----- 1.189 0.317 0.336 RESID 199 (R): ----- -0.364 ----- 1.681 1.293 -0.609 RESID 200 (Y): ----- 0.088 ----- -2.895 -2.168 0.043 RESID 201 (R): ----- 0.264 ----- -0.221 3.095 -0.992 RESID 202 (N): ----- -0.003 ----- -0.376 -1.844 0.047 RESID 203 (I): ----- -0.237 ----- -0.108 2.668 0.353 RESID 204 (N): ----- 0.341 ----- 0.689 -1.361 0.502 RESID 205 (A): ----- 0.349 ----- -0.438 0.502 -0.042 RESID 206 (V): ----- 0.557 ----- 0.140 0.659 0.398 RESID 207 (V): ----- 0.167 ----- -0.683 1.361 0.816 RESID 208 (P): ----- 0.013 ----- -0.755 -0.032 ----- RESID 209 (G): ----- ----- ----- 2.219 ----- -0.952 RESID 210 (H): ----- -0.447 ----- 0.331 0.894 -0.470 RESID 211 (G): ----- ----- ----- -1.988 ----- 1.236 RESID 212 (E): ----- -0.237 ----- 2.061 -1.789 0.151 RESID 213 (V): ----- -0.227 ----- 0.534 0.576 -0.002 RESID 214 (G): ----- ----- ----- -0.070 ----- -0.653 RESID 215 (D): ----- 0.227 ----- -0.202 -0.127 0.792 RESID 216 (K): ----- -0.095 ----- 0.973 0.035 -0.073 RESID 217 (G): ----- ----- ----- 0.356 ----- 0.685 RESID 218 (L): ----- 0.366 ----- 1.961 -0.161 0.695 RESID 219 (L): ----- 0.005 ----- 1.522 -1.248 0.412 RESID 220 (L): ----- 0.197 ----- 0.241 -1.199 -0.207 RESID 221 (H): ----- 0.287 ----- -1.171 0.043 0.447 RESID 222 (T): ----- 0.793 ----- 2.201 0.055 -0.256 RESID 223 (L): ----- 0.183 ----- -0.230 -0.054 0.111 RESID 224 (D): ----- 0.088 ----- 0.040 -0.346 0.280 RESID 225 (L): ----- 0.021 ----- -0.331 0.434 0.337 RESID 226 (L): ----- -0.086 ----- -0.776 1.398 -0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 243 Average Difference: -0.083 +/- 0.454 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: 1.415 ppm Count: 222 Average Difference: -0.210 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 199 Average Difference: -0.089 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 210 Average Difference: -0.255 +/- 0.637 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.801 -0.396 RESID 3 (K): CA 56.151 56.151 55.642 0.509 RESID 3 (K): H 8.477 8.477 8.392 0.085 RESID 4 (V): HA 4.189 4.189 4.344 -0.155 RESID 4 (V): CA 62.161 62.161 61.905 0.256 RESID 4 (V): H 8.249 8.249 8.400 -0.151 RESID 5 (E): HA 4.400 4.400 4.555 -0.155 RESID 5 (E): CA 56.208 56.208 55.994 0.214 RESID 5 (E): CB 30.651 30.651 28.902 1.749 RESID 6 (K): HA 4.461 4.461 4.633 -0.172 RESID 6 (K): CA 56.066 56.066 55.591 0.475 RESID 6 (K): CB 33.256 33.256 34.166 -0.910 RESID 6 (K): H 8.391 8.391 7.971 0.420 RESID 7 (T): HA 4.325 4.325 4.694 -0.369 RESID 7 (T): CA 63.394 63.394 61.234 2.160 RESID 7 (T): CB 69.625 69.625 70.822 -1.197 RESID 7 (T): H 8.378 8.378 8.280 0.098 RESID 8 (V): HA 5.177 5.177 3.951 1.226 RESID 8 (V): CA 61.341 61.341 62.930 -1.589 RESID 8 (V): CB 34.907 34.907 31.909 2.998 RESID 8 (V): H 8.160 8.160 8.416 -0.256 RESID 9 (I): HA 4.512 4.512 4.376 0.136 RESID 9 (I): CA 60.353 60.353 59.904 0.449 RESID 9 (I): CB 40.270 40.270 38.551 1.719 RESID 9 (I): H 9.317 9.317 8.402 0.915 RESID 10 (K): HA 5.603 5.603 4.985 0.618 RESID 10 (K): CA 54.527 54.527 54.719 -0.192 RESID 10 (K): CB 37.068 37.068 36.185 0.883 RESID 10 (K): H 8.585 8.585 8.278 0.307 RESID 11 (N): HA 4.827 4.827 4.755 0.072 RESID 11 (N): CA 51.781 51.781 53.287 -1.506 RESID 11 (N): CB 37.655 37.655 40.536 -2.881 RESID 11 (N): H 8.480 8.480 8.353 0.127 RESID 12 (E): HA 4.097 4.097 4.072 0.025 RESID 12 (E): CA 60.285 60.285 59.184 1.101 RESID 12 (E): CB 29.696 29.696 29.757 -0.061 RESID 12 (E): H 8.954 8.954 8.851 0.103 RESID 13 (T): HA 4.349 4.349 4.259 0.090 RESID 13 (T): CA 61.505 61.505 62.982 -1.477 RESID 13 (T): CB 69.555 69.555 69.241 0.314 RESID 13 (T): H 7.458 7.458 8.064 -0.606 RESID 14 (G): CA 46.221 46.221 45.453 0.768 RESID 14 (G): H 7.697 7.697 8.266 -0.569 RESID 15 (T): HA 4.224 4.224 4.116 0.108 RESID 15 (T): CA 63.060 63.060 64.605 -1.545 RESID 15 (T): CB 70.027 70.027 69.222 0.805 RESID 15 (T): H 8.184 8.184 8.031 0.153 RESID 16 (I): HA 5.043 5.043 5.107 -0.064 RESID 16 (I): CA 61.327 61.327 59.463 1.864 RESID 16 (I): CB 41.857 41.857 41.990 -0.133 RESID 16 (I): H 7.896 7.896 7.753 0.143 RESID 17 (S): HA 5.620 5.620 5.401 0.219 RESID 17 (S): CA 56.386 56.386 57.765 -1.379 RESID 17 (S): CB 66.695 66.695 66.007 0.688 RESID 17 (S): H 9.189 9.189 8.420 0.769 RESID 18 (I): HA 5.915 5.915 5.191 0.724 RESID 18 (I): CA 59.398 59.398 59.396 0.002 RESID 18 (I): CB 40.734 40.734 42.644 -1.910 RESID 18 (I): H 9.456 9.456 8.897 0.559 RESID 19 (S): HA 5.696 5.696 4.412 1.284 RESID 19 (S): CA 56.332 56.332 57.294 -0.961 RESID 19 (S): CB 65.676 65.676 65.088 0.588 RESID 19 (S): H 9.407 9.407 8.657 0.750 RESID 20 (Q): HA 2.930 2.930 2.104 0.826 RESID 20 (Q): CA 58.384 58.384 55.725 2.659 RESID 20 (Q): CB 29.037 29.037 28.163 0.874 RESID 20 (Q): H 8.378 8.378 8.053 0.325 RESID 21 (L): HA 4.521 4.521 4.264 0.257 RESID 21 (L): CA 56.288 56.288 54.619 1.669 RESID 21 (L): CB 42.822 42.822 42.888 -0.066 RESID 21 (L): H 8.653 8.653 8.490 0.163 RESID 22 (N): HA 4.484 4.484 4.891 -0.407 RESID 22 (N): CA 52.416 52.416 52.074 0.342 RESID 22 (N): CB 39.386 39.386 39.807 -0.421 RESID 22 (N): H 8.300 8.300 7.906 0.394 RESID 23 (K): HA 3.998 3.998 4.053 -0.055 RESID 23 (K): CA 60.115 60.115 59.430 0.685 RESID 23 (K): CB 32.364 32.364 32.539 -0.175 RESID 24 (N): HA 5.214 5.214 5.189 0.025 RESID 24 (N): CA 54.183 54.183 51.795 2.388 RESID 24 (N): CB 40.607 40.607 38.596 2.011 RESID 24 (N): H 8.401 8.401 8.162 0.239 RESID 25 (V): HA 4.889 4.889 4.595 0.294 RESID 25 (V): CA 62.557 62.557 61.901 0.656 RESID 25 (V): CB 33.866 33.866 33.813 0.053 RESID 25 (V): H 7.683 7.683 7.271 0.412 RESID 26 (W): HA 5.391 5.391 5.455 -0.064 RESID 26 (W): CA 55.442 55.442 55.594 -0.152 RESID 26 (W): CB 31.048 31.048 33.944 -2.896 RESID 26 (W): H 9.543 9.543 9.248 0.295 RESID 27 (V): HA 4.849 4.849 4.637 0.212 RESID 27 (V): CA 61.778 61.778 61.347 0.431 RESID 27 (V): CB 34.214 34.214 33.163 1.051 RESID 27 (V): H 9.990 9.990 8.773 1.217 RESID 28 (H): HA 5.792 5.792 5.539 0.253 RESID 28 (H): CA 53.735 53.735 53.446 0.289 RESID 28 (H): CB 32.822 32.822 31.830 0.992 RESID 28 (H): H 8.539 8.539 8.603 -0.064 RESID 29 (T): HA 6.150 6.150 4.933 1.217 RESID 29 (T): CA 61.191 61.191 61.482 -0.291 RESID 29 (T): CB 72.886 72.886 71.055 1.831 RESID 29 (T): H 9.426 9.426 8.751 0.675 RESID 30 (E): HA 6.002 6.002 5.684 0.318 RESID 30 (E): CA 54.716 54.716 53.478 1.238 RESID 30 (E): H 8.932 8.932 8.369 0.563 RESID 31 (L): HA 4.670 4.670 4.962 -0.292 RESID 31 (L): CA 53.856 53.856 53.706 0.150 RESID 31 (L): CB 42.507 42.507 45.293 -2.786 RESID 31 (L): H 8.724 8.724 7.952 0.772 RESID 32 (G): CA 42.653 42.653 44.374 -1.721 RESID 32 (G): H 8.197 8.197 7.873 0.324 RESID 33 (S): HA 4.927 4.927 4.713 0.214 RESID 33 (S): CA 56.653 56.653 57.241 -0.588 RESID 33 (S): CB 63.986 63.986 66.520 -2.534 RESID 33 (S): H 7.519 7.519 7.487 0.032 RESID 34 (F): HA 4.730 4.730 4.529 0.201 RESID 34 (F): CA 57.640 57.640 57.902 -0.262 RESID 34 (F): CB 41.378 41.378 40.118 1.260 RESID 34 (F): H 8.754 8.754 8.165 0.589 RESID 35 (N): HA 4.270 4.270 4.425 -0.155 RESID 35 (N): CA 53.816 53.816 53.742 0.074 RESID 35 (N): CB 37.514 37.514 37.823 -0.309 RESID 36 (G): CA 45.483 45.483 45.315 0.168 RESID 36 (G): H 8.494 8.494 8.379 0.115 RESID 37 (E): HA 4.624 4.624 4.413 0.211 RESID 37 (E): CA 54.568 54.568 54.981 -0.413 RESID 37 (E): CB 32.392 32.392 32.115 0.277 RESID 37 (E): H 7.754 7.754 7.155 0.599 RESID 38 (A): HA 4.914 4.914 4.105 0.809 RESID 38 (A): CA 51.302 51.302 52.954 -1.652 RESID 38 (A): CB 19.199 19.199 19.583 -0.384 RESID 38 (A): H 8.453 8.453 8.537 -0.084 RESID 39 (V): HA 4.789 4.789 4.615 0.174 RESID 39 (V): CA 58.905 58.905 59.053 -0.148 RESID 39 (V): CB 34.860 34.860 35.726 -0.866 RESID 39 (V): H 8.447 8.447 7.864 0.583 RESID 40 (P): HA 5.799 5.799 5.323 0.476 RESID 40 (P): CA 62.313 62.313 62.820 -0.507 RESID 40 (P): CB 32.383 32.383 33.102 -0.719 RESID 41 (S): HA 4.786 4.786 4.772 0.014 RESID 41 (S): CA 57.995 57.995 56.539 1.456 RESID 41 (S): CB 65.219 65.219 64.382 0.837 RESID 41 (S): H 9.150 9.150 8.875 0.275 RESID 42 (N): HA 6.324 6.324 4.561 1.763 RESID 42 (N): CA 51.229 51.229 53.772 -2.543 RESID 42 (N): CB 42.875 42.875 38.925 3.950 RESID 42 (N): H 8.497 8.497 8.455 0.042 RESID 43 (G): CA 44.119 44.119 44.851 -0.732 RESID 43 (G): H 8.680 8.680 8.226 0.454 RESID 44 (L): HA 5.738 5.738 5.211 0.527 RESID 44 (L): CA 53.088 53.088 55.113 -2.025 RESID 44 (L): CB 49.706 49.706 46.948 2.758 RESID 44 (L): H 9.087 9.087 8.082 1.005 RESID 45 (V): HA 4.574 4.574 5.093 -0.518 RESID 45 (V): CA 62.195 62.195 59.655 2.540 RESID 45 (V): CB 34.244 34.244 34.273 -0.029 RESID 45 (V): H 10.055 10.055 8.990 1.065 RESID 46 (L): HA 5.150 5.150 4.803 0.347 RESID 46 (L): CA 52.895 52.895 53.357 -0.462 RESID 46 (L): CB 42.210 42.210 42.459 -0.249 RESID 46 (L): H 9.551 9.551 8.767 0.784 RESID 47 (N): HA 4.692 4.692 4.394 0.298 RESID 47 (N): CA 52.184 52.184 51.967 0.217 RESID 47 (N): CB 37.987 37.987 37.537 0.450 RESID 47 (N): H 8.851 8.851 8.178 0.673 RESID 48 (T): HA 5.213 5.213 4.340 0.873 RESID 48 (T): CA 60.090 60.090 62.151 -2.061 RESID 48 (T): CB 71.958 71.958 70.277 1.681 RESID 48 (T): H 7.355 7.355 7.330 0.025 RESID 49 (S): HA 4.309 4.309 4.588 -0.279 RESID 49 (S): CA 60.304 60.304 57.931 2.373 RESID 49 (S): CB 62.910 62.910 62.893 0.017 RESID 50 (K): HA 4.717 4.717 4.511 0.206 RESID 50 (K): CA 54.915 54.915 55.398 -0.483 RESID 50 (K): CB 33.337 33.337 33.832 -0.495 RESID 50 (K): H 8.146 8.146 7.240 0.906 RESID 51 (G): CA 44.595 44.595 44.394 0.201 RESID 51 (G): H 7.324 7.324 7.484 -0.160 RESID 52 (L): HA 5.201 5.201 4.240 0.961 RESID 52 (L): CA 53.686 53.686 55.321 -1.635 RESID 52 (L): CB 44.123 44.123 42.406 1.717 RESID 52 (L): H 9.021 9.021 8.114 0.907 RESID 53 (V): HA 4.881 4.881 4.647 0.234 RESID 53 (V): CA 59.764 59.764 60.562 -0.798 RESID 53 (V): CB 34.605 34.605 34.976 -0.371 RESID 53 (V): H 8.604 8.604 7.691 0.913 RESID 54 (L): HA 5.663 5.663 5.101 0.562 RESID 54 (L): CA 52.640 52.640 53.201 -0.561 RESID 54 (L): CB 43.750 43.750 43.748 0.002 RESID 54 (L): H 8.580 8.580 8.941 -0.361 RESID 55 (V): HA 4.390 4.390 3.876 0.514 RESID 55 (V): CA 64.123 64.123 62.945 1.178 RESID 55 (V): CB 31.141 31.141 31.481 -0.340 RESID 55 (V): H 9.383 9.383 8.641 0.742 RESID 56 (D): HA 4.671 4.671 4.637 0.034 RESID 56 (D): CA 58.477 58.477 53.089 5.388 RESID 56 (D): CB 41.676 41.676 42.636 -0.960 RESID 56 (D): H 9.295 9.295 7.516 1.779 RESID 57 (S): HA 4.403 4.403 4.555 -0.152 RESID 57 (S): CA 55.002 55.002 58.490 -3.488 RESID 57 (S): CB 65.986 65.986 64.245 1.741 RESID 57 (S): H 8.292 8.292 7.966 0.326 RESID 58 (S): HA 4.451 4.451 4.897 -0.446 RESID 58 (S): CA 57.535 57.535 57.045 0.490 RESID 58 (S): CB 64.055 64.055 64.507 -0.452 RESID 58 (S): H 7.694 7.694 8.274 -0.580 RESID 59 (W): HA 4.256 4.256 4.819 -0.563 RESID 59 (W): CA 58.455 58.455 60.013 -1.558 RESID 59 (W): CB 31.091 31.091 30.404 0.688 RESID 59 (W): H 7.501 7.501 8.741 -1.240 RESID 60 (D): HA 4.609 4.609 5.152 -0.543 RESID 60 (D): CA 52.535 52.535 53.610 -1.075 RESID 60 (D): CB 42.808 42.808 45.124 -2.316 RESID 60 (D): H 7.353 7.353 7.605 -0.252 RESID 61 (D): HA 4.589 4.589 4.319 0.270 RESID 61 (D): CA 59.208 59.208 57.838 1.370 RESID 61 (D): CB 42.248 42.248 40.518 1.730 RESID 61 (D): H 8.815 8.815 8.632 0.183 RESID 62 (K): HA 4.097 4.097 4.190 -0.093 RESID 62 (K): CA 60.055 60.055 58.363 1.692 RESID 62 (K): CB 32.142 32.142 32.251 -0.109 RESID 62 (K): H 8.207 8.207 8.286 -0.079 RESID 63 (L): HA 4.212 4.212 4.236 -0.024 RESID 63 (L): CA 57.786 57.786 57.157 0.629 RESID 63 (L): CB 43.917 43.917 42.725 1.192 RESID 63 (L): H 9.540 9.540 7.568 1.972 RESID 64 (T): HA 4.240 4.240 3.970 0.270 RESID 64 (T): CA 67.679 67.679 66.059 1.620 RESID 64 (T): CB 68.510 68.510 68.417 0.093 RESID 64 (T): H 7.694 7.694 8.489 -0.795 RESID 65 (K): HA 3.685 3.685 3.953 -0.268 RESID 65 (K): CA 61.029 61.029 60.012 1.017 RESID 65 (K): CB 32.490 32.490 32.352 0.138 RESID 65 (K): H 8.611 8.611 7.695 0.916 RESID 66 (E): HA 4.056 4.056 4.165 -0.109 RESID 66 (E): CA 59.828 59.828 57.962 1.866 RESID 66 (E): CB 29.380 29.380 29.621 -0.241 RESID 66 (E): H 7.582 7.582 7.836 -0.254 RESID 67 (L): HA 4.041 4.041 4.112 -0.071 RESID 67 (L): CA 58.644 58.644 57.631 1.013 RESID 67 (L): CB 41.629 41.629 41.994 -0.365 RESID 67 (L): H 8.488 8.488 7.192 1.296 RESID 68 (I): HA 3.440 3.440 3.622 -0.182 RESID 68 (I): CA 65.421 65.421 65.280 0.141 RESID 68 (I): CB 37.573 37.573 37.470 0.103 RESID 68 (I): H 8.301 8.301 8.276 0.025 RESID 69 (E): HA 4.051 4.051 4.045 0.006 RESID 69 (E): H 8.322 8.322 7.719 0.603 RESID 70 (M): HA 4.058 4.058 4.174 -0.116 RESID 70 (M): CA 59.758 59.758 58.410 1.348 RESID 70 (M): CB 33.781 33.781 33.057 0.724 RESID 70 (M): H 8.430 8.430 7.297 1.133 RESID 71 (V): HA 4.015 4.015 3.730 0.285 RESID 71 (V): CA 65.416 65.416 65.773 -0.357 RESID 71 (V): CB 30.979 30.979 31.507 -0.528 RESID 71 (V): H 8.478 8.478 7.256 1.222 RESID 72 (E): HA 4.522 4.522 4.517 0.005 RESID 72 (E): CA 60.104 60.104 56.320 3.784 RESID 72 (E): CB 28.779 28.779 28.205 0.574 RESID 72 (E): H 8.827 8.827 7.873 0.954 RESID 73 (K): HA 4.115 4.115 4.385 -0.270 RESID 73 (K): CA 58.927 58.927 57.278 1.649 RESID 73 (K): CB 32.395 32.395 34.262 -1.867 RESID 73 (K): H 7.682 7.682 7.796 -0.114 RESID 74 (K): HA 3.933 3.933 4.236 -0.303 RESID 74 (K): CA 58.415 58.415 57.730 0.685 RESID 74 (K): CB 31.427 31.427 32.424 -0.997 RESID 75 (F): HA 4.454 4.454 4.481 -0.027 RESID 75 (F): CA 58.593 58.593 56.765 1.828 RESID 75 (F): CB 39.159 39.159 38.396 0.763 RESID 75 (F): H 8.154 8.154 7.273 0.881 RESID 76 (Q): HA 3.974 3.974 3.923 0.051 RESID 76 (Q): CA 56.453 56.453 56.641 -0.188 RESID 76 (Q): CB 25.875 25.875 26.084 -0.209 RESID 76 (Q): H 7.800 7.800 8.276 -0.476 RESID 77 (K): HA 4.595 4.595 4.547 0.048 RESID 77 (K): CA 54.703 54.703 54.163 0.540 RESID 77 (K): CB 37.541 37.541 36.707 0.834 RESID 77 (K): H 7.535 7.535 8.147 -0.612 RESID 78 (R): HA 4.537 4.537 4.578 -0.041 RESID 78 (R): CA 54.332 54.332 54.853 -0.521 RESID 78 (R): CB 31.710 31.710 31.541 0.169 RESID 78 (R): H 8.130 8.130 8.353 -0.223 RESID 79 (V): HA 4.576 4.576 4.005 0.571 RESID 79 (V): CA 62.193 62.193 63.270 -1.077 RESID 79 (V): CB 31.410 31.410 31.696 -0.286 RESID 79 (V): H 10.202 10.202 9.016 1.186 RESID 80 (T): HA 4.620 4.620 4.470 0.150 RESID 80 (T): CA 62.470 62.470 60.935 1.535 RESID 80 (T): CB 69.248 69.248 70.498 -1.250 RESID 80 (T): H 9.041 9.041 8.298 0.743 RESID 81 (D): HA 5.798 5.798 5.186 0.612 RESID 81 (D): CA 53.264 53.264 54.350 -1.086 RESID 81 (D): CB 47.722 47.722 44.740 2.982 RESID 81 (D): H 7.238 7.238 7.618 -0.380 RESID 82 (V): HA 5.561 5.561 4.827 0.734 RESID 82 (V): CA 59.421 59.421 60.989 -1.568 RESID 82 (V): CB 36.410 36.410 33.956 2.454 RESID 82 (V): H 9.434 9.434 9.136 0.298 RESID 83 (I): HA 4.500 4.500 4.121 0.379 RESID 83 (I): CA 61.020 61.020 62.111 -1.091 RESID 83 (I): CB 40.807 40.807 38.143 2.664 RESID 83 (I): H 8.861 8.861 8.824 0.037 RESID 84 (I): HA 5.056 5.056 4.420 0.636 RESID 84 (I): CA 58.350 58.350 58.509 -0.159 RESID 84 (I): CB 37.697 37.697 38.277 -0.580 RESID 84 (I): H 8.597 8.597 8.597 0.000 RESID 85 (T): HA 4.411 4.411 4.266 0.145 RESID 85 (T): CA 64.165 64.165 63.642 0.523 RESID 85 (T): CB 70.032 70.032 69.983 0.049 RESID 85 (T): H 11.087 11.087 8.709 2.378 RESID 86 (H): HA 4.750 4.750 5.219 -0.469 RESID 86 (H): CA 58.114 58.114 53.157 4.957 RESID 86 (H): CB 28.153 28.153 32.156 -4.003 RESID 86 (H): H 7.150 7.150 7.144 0.006 RESID 87 (A): HA 4.341 4.341 4.218 0.123 RESID 87 (A): CA 51.532 51.532 51.450 0.082 RESID 87 (A): CB 17.393 17.393 18.542 -1.149 RESID 87 (A): H 8.764 8.764 8.122 0.642 RESID 88 (H): HA 5.402 5.402 4.736 0.666 RESID 88 (H): CA 52.580 52.580 54.650 -2.070 RESID 88 (H): CB 35.447 35.447 33.830 1.617 RESID 88 (H): H 6.264 6.264 7.617 -1.353 RESID 89 (A): HA 3.649 3.649 4.161 -0.512 RESID 89 (A): CA 55.973 55.973 55.330 0.643 RESID 89 (A): CB 19.881 19.881 19.192 0.689 RESID 89 (A): H 8.945 8.945 8.849 0.096 RESID 90 (D): HA 2.403 2.403 4.080 -1.677 RESID 90 (D): CA 56.569 56.569 53.804 2.765 RESID 90 (D): CB 36.149 36.149 39.530 -3.381 RESID 90 (D): H 8.199 8.199 8.377 -0.178 RESID 91 (R): HA 3.885 3.885 4.402 -0.517 RESID 91 (R): CA 54.637 54.637 56.254 -1.617 RESID 91 (R): H 6.732 6.732 7.838 -1.106 RESID 92 (I): HA 3.953 3.953 4.540 -0.587 RESID 92 (I): CA 60.877 60.877 60.157 0.720 RESID 92 (I): CB 42.620 42.620 37.123 5.497 RESID 92 (I): H 7.824 7.824 8.350 -0.526 RESID 93 (G): CA 47.287 47.287 47.695 -0.408 RESID 93 (G): H 8.442 8.442 7.807 0.635 RESID 94 (G): CA 44.545 44.545 43.682 0.862 RESID 94 (G): H 7.261 7.261 7.867 -0.606 RESID 95 (I): HA 3.935 3.935 3.620 0.315 RESID 95 (I): CA 63.878 63.878 64.369 -0.491 RESID 95 (I): CB 38.268 38.268 38.366 -0.098 RESID 95 (I): H 8.182 8.182 8.273 -0.091 RESID 96 (K): HA 3.952 3.952 4.010 -0.058 RESID 96 (K): CA 61.362 61.362 59.868 1.494 RESID 96 (K): CB 31.499 31.499 32.105 -0.606 RESID 96 (K): H 9.288 9.288 8.426 0.862 RESID 97 (T): HA 3.855 3.855 4.028 -0.173 RESID 97 (T): CA 67.432 67.432 66.594 0.839 RESID 97 (T): CB 68.034 68.034 68.667 -0.633 RESID 97 (T): H 7.923 7.923 7.626 0.297 RESID 98 (L): HA 3.810 3.810 3.948 -0.138 RESID 98 (L): CA 58.135 58.135 57.661 0.473 RESID 98 (L): CB 39.332 39.332 41.343 -2.011 RESID 98 (L): H 7.697 7.697 8.313 -0.616 RESID 99 (K): HA 4.114 4.114 4.458 -0.344 RESID 99 (K): CA 59.620 59.620 55.909 3.711 RESID 99 (K): CB 31.762 31.762 31.735 0.027 RESID 99 (K): H 8.292 8.292 7.456 0.836 RESID 100 (E): HA 4.101 4.101 4.427 -0.326 RESID 100 (E): CA 59.229 59.229 57.579 1.650 RESID 100 (E): CB 29.644 29.644 31.422 -1.778 RESID 100 (E): H 8.499 8.499 8.240 0.259 RESID 101 (R): HA 4.427 4.427 4.529 -0.102 RESID 101 (R): CA 55.717 55.717 56.197 -0.480 RESID 101 (R): CB 31.584 31.584 31.389 0.195 RESID 101 (R): H 7.511 7.511 7.656 -0.145 RESID 102 (G): CA 46.395 46.395 44.514 1.881 RESID 102 (G): H 7.886 7.886 7.692 0.194 RESID 103 (I): HA 3.601 3.601 4.178 -0.577 RESID 103 (I): CA 61.475 61.475 60.526 0.949 RESID 103 (I): CB 38.442 38.442 38.952 -0.510 RESID 103 (I): H 8.115 8.115 7.757 0.358 RESID 104 (K): HA 3.994 3.994 4.441 -0.447 RESID 104 (K): CA 57.243 57.243 54.271 2.972 RESID 104 (K): CB 33.070 33.070 33.440 -0.370 RESID 104 (K): H 7.444 7.444 8.449 -1.005 RESID 105 (A): HA 4.942 4.942 4.662 0.280 RESID 105 (A): CA 49.317 49.317 50.427 -1.110 RESID 105 (A): CB 17.978 17.978 18.745 -0.767 RESID 105 (A): H 8.639 8.639 8.730 -0.091 RESID 106 (H): HA 5.102 5.102 4.383 0.719 RESID 106 (H): CA 56.152 56.152 57.439 -1.287 RESID 106 (H): CB 29.570 29.570 30.279 -0.709 RESID 106 (H): H 9.346 9.346 8.009 1.337 RESID 107 (S): HA 4.987 4.987 4.744 0.243 RESID 107 (S): CA 58.507 58.507 57.333 1.174 RESID 107 (S): CB 67.160 67.160 65.184 1.976 RESID 107 (S): H 8.509 8.509 8.195 0.314 RESID 108 (T): HA 4.901 4.901 4.561 0.340 RESID 108 (T): CA 61.886 61.886 60.512 1.374 RESID 108 (T): CB 70.413 70.413 70.588 -0.175 RESID 108 (T): H 10.128 10.128 7.998 2.130 RESID 109 (A): HA 4.157 4.157 4.026 0.131 RESID 109 (A): CA 55.979 55.979 55.492 0.487 RESID 109 (A): CB 17.745 17.745 18.286 -0.541 RESID 109 (A): H 9.041 9.041 8.857 0.184 RESID 110 (L): HA 4.234 4.234 3.998 0.235 RESID 110 (L): CA 57.791 57.791 57.501 0.290 RESID 110 (L): CB 40.935 40.935 40.854 0.081 RESID 110 (L): H 8.208 8.208 7.988 0.220 RESID 111 (T): HA 4.068 4.068 4.109 -0.041 RESID 111 (T): CA 66.403 66.403 66.685 -0.282 RESID 111 (T): CB 67.638 67.638 68.643 -1.005 RESID 111 (T): H 8.137 8.137 7.442 0.695 RESID 112 (A): HA 3.849 3.849 4.154 -0.305 RESID 112 (A): CA 55.888 55.888 54.552 1.336 RESID 112 (A): CB 17.294 17.294 18.236 -0.942 RESID 112 (A): H 7.444 7.444 7.784 -0.340 RESID 113 (E): HA 4.088 4.088 4.070 0.018 RESID 113 (E): CA 59.386 59.386 59.392 -0.006 RESID 113 (E): CB 29.692 29.692 29.504 0.188 RESID 113 (E): H 7.997 7.997 7.515 0.482 RESID 114 (L): HA 4.086 4.086 4.206 -0.120 RESID 114 (L): CA 57.653 57.653 55.971 1.682 RESID 114 (L): CB 41.014 41.014 42.298 -1.284 RESID 114 (L): H 8.540 8.540 7.440 1.100 RESID 115 (A): HA 4.095 4.095 4.086 0.009 RESID 115 (A): CA 56.243 56.243 55.511 0.732 RESID 115 (A): CB 18.388 18.388 18.212 0.176 RESID 115 (A): H 8.820 8.820 7.492 1.328 RESID 116 (K): HA 4.372 4.372 4.054 0.318 RESID 116 (K): CA 59.279 59.279 58.721 0.558 RESID 116 (K): CB 32.241 32.241 31.794 0.447 RESID 116 (K): H 7.623 7.623 7.723 -0.100 RESID 117 (K): CB 32.613 32.613 32.172 0.441 RESID 117 (K): H 8.085 8.085 7.895 0.190 RESID 118 (N): HA 4.912 4.912 4.721 0.191 RESID 118 (N): CA 53.232 53.232 54.108 -0.876 RESID 118 (N): CB 39.311 39.311 40.579 -1.268 RESID 118 (N): H 8.077 8.077 8.191 -0.114 RESID 119 (G): CA 45.904 45.904 44.708 1.196 RESID 119 (G): H 7.781 7.781 7.731 0.050 RESID 120 (Y): HA 4.833 4.833 4.311 0.522 RESID 120 (Y): CA 57.608 57.608 58.978 -1.370 RESID 120 (Y): CB 40.496 40.496 38.789 1.707 RESID 120 (Y): H 8.299 8.299 7.170 1.129 RESID 121 (E): HA 4.155 4.155 4.358 -0.203 RESID 121 (E): CA 57.018 57.018 56.504 0.514 RESID 121 (E): CB 30.259 30.259 29.886 0.373 RESID 121 (E): H 8.003 8.003 8.809 -0.806 RESID 122 (E): HA 4.397 4.397 4.129 0.268 RESID 122 (E): CA 55.238 55.238 56.427 -1.189 RESID 122 (E): CB 31.703 31.703 29.448 2.255 RESID 122 (E): H 8.268 8.268 8.165 0.103 RESID 123 (P): HA 4.756 4.756 4.443 0.313 RESID 123 (P): CA 61.664 61.664 62.301 -0.637 RESID 123 (P): CB 30.926 30.926 32.467 -1.541 RESID 124 (L): HA 4.005 4.005 4.032 -0.027 RESID 124 (L): CA 57.828 57.828 56.256 1.572 RESID 124 (L): CB 44.024 44.024 41.597 2.427 RESID 124 (L): H 8.829 8.829 8.254 0.575 RESID 125 (G): CA 47.138 47.138 45.716 1.422 RESID 125 (G): H 7.413 7.413 8.092 -0.679 RESID 126 (D): HA 4.473 4.473 4.860 -0.387 RESID 126 (D): CA 54.331 54.331 53.753 0.578 RESID 126 (D): CB 40.297 40.297 41.551 -1.254 RESID 126 (D): H 9.772 9.772 7.946 1.826 RESID 127 (L): HA 4.411 4.411 4.540 -0.129 RESID 127 (L): CA 54.710 54.710 53.656 1.054 RESID 127 (L): CB 41.142 41.142 45.818 -4.676 RESID 127 (L): H 8.521 8.521 7.646 0.875 RESID 128 (Q): HA 4.537 4.537 4.680 -0.143 RESID 128 (Q): CA 54.371 54.371 55.153 -0.782 RESID 128 (Q): CB 29.681 29.681 30.378 -0.697 RESID 128 (Q): H 7.960 7.960 8.087 -0.127 RESID 129 (T): HA 4.434 4.434 4.053 0.381 RESID 129 (T): CA 68.716 68.716 65.592 3.124 RESID 129 (T): CB 67.501 67.501 68.969 -1.468 RESID 129 (T): H 8.444 8.444 8.266 0.178 RESID 130 (V): HA 5.152 5.152 4.221 0.931 RESID 130 (V): CA 62.024 62.024 61.595 0.429 RESID 130 (V): CB 34.541 34.541 33.612 0.929 RESID 130 (V): H 7.549 7.549 7.674 -0.125 RESID 131 (T): HA 4.720 4.720 4.533 0.187 RESID 131 (T): CA 62.271 62.271 61.639 0.632 RESID 131 (T): CB 71.331 71.331 70.074 1.257 RESID 131 (T): H 8.691 8.691 9.003 -0.312 RESID 132 (N): HA 5.409 5.409 4.882 0.527 RESID 132 (N): CA 53.605 53.605 53.702 -0.097 RESID 132 (N): CB 40.850 40.850 38.470 2.380 RESID 132 (N): H 9.008 9.008 8.799 0.209 RESID 133 (L): HA 4.521 4.521 4.422 0.099 RESID 133 (L): CA 53.672 53.672 54.114 -0.442 RESID 133 (L): CB 45.607 45.607 42.949 2.658 RESID 133 (L): H 9.245 9.245 8.080 1.165 RESID 134 (K): HA 4.817 4.817 4.720 0.097 RESID 134 (K): CA 55.520 55.520 55.343 0.177 RESID 134 (K): CB 34.943 34.943 34.546 0.397 RESID 134 (K): H 8.057 8.057 7.817 0.240 RESID 135 (F): HA 4.830 4.830 4.662 0.168 RESID 135 (F): CA 55.512 55.512 56.231 -0.719 RESID 135 (F): CB 41.064 41.064 40.572 0.492 RESID 135 (F): H 8.730 8.730 7.589 1.141 RESID 136 (G): CA 47.668 47.668 45.791 1.877 RESID 136 (G): H 8.873 8.873 8.800 0.073 RESID 137 (N): HA 4.731 4.731 4.312 0.419 RESID 137 (N): CA 53.394 53.394 54.267 -0.873 RESID 137 (N): CB 38.485 38.485 37.393 1.092 RESID 138 (M): HA 5.130 5.130 4.814 0.316 RESID 138 (M): CA 55.040 55.040 55.322 -0.282 RESID 138 (M): CB 34.025 34.025 37.416 -3.391 RESID 138 (M): H 8.306 8.306 7.770 0.536 RESID 139 (K): HA 4.787 4.787 4.852 -0.065 RESID 139 (K): CA 55.971 55.971 55.172 0.798 RESID 139 (K): CB 34.958 34.958 34.114 0.844 RESID 139 (K): H 7.939 7.939 8.367 -0.428 RESID 140 (V): HA 4.675 4.675 4.794 -0.119 RESID 140 (V): CA 61.263 61.263 60.017 1.246 RESID 140 (V): CB 36.626 36.626 35.833 0.793 RESID 140 (V): H 8.674 8.674 8.871 -0.197 RESID 141 (E): HA 5.821 5.821 5.081 0.740 RESID 141 (E): CA 54.295 54.295 55.260 -0.965 RESID 141 (E): CB 34.236 34.236 33.804 0.432 RESID 141 (E): H 9.576 9.576 9.334 0.242 RESID 142 (T): HA 5.450 5.450 4.760 0.690 RESID 142 (T): CA 60.561 60.561 62.917 -2.356 RESID 142 (T): CB 68.968 68.968 69.950 -0.982 RESID 142 (T): H 9.592 9.592 8.526 1.066 RESID 143 (F): HA 6.000 6.000 4.687 1.313 RESID 143 (F): CA 54.743 54.743 57.763 -3.019 RESID 143 (F): CB 42.998 42.998 42.315 0.684 RESID 144 (Y): HA 5.283 5.283 4.913 0.370 RESID 144 (Y): CA 53.337 53.337 53.448 -0.111 RESID 144 (Y): CB 38.585 38.585 38.977 -0.392 RESID 144 (Y): H 8.788 8.788 7.957 0.832 RESID 145 (P): HA 3.729 3.729 4.222 -0.493 RESID 145 (P): CA 62.473 62.473 63.312 -0.839 RESID 145 (P): CB 32.527 32.527 32.703 -0.176 RESID 146 (G): CA 43.399 43.399 44.396 -0.997 RESID 147 (K): HA 4.061 4.061 4.295 -0.234 RESID 147 (K): CA 56.102 56.102 55.730 0.372 RESID 147 (K): CB 34.099 34.099 32.326 1.773 RESID 147 (K): H 7.881 7.881 8.020 -0.139 RESID 148 (G): CA 47.594 47.594 45.484 2.110 RESID 148 (G): H 7.956 7.956 7.705 0.251 RESID 149 (H): HA 3.122 3.122 3.987 -0.865 RESID 149 (H): CA 58.862 58.862 57.182 1.680 RESID 149 (H): CB 27.259 27.259 30.216 -2.957 RESID 149 (H): H 6.821 6.821 7.921 -1.100 RESID 150 (T): HA 4.674 4.674 4.623 0.051 RESID 150 (T): CA 59.460 59.460 59.272 0.188 RESID 150 (T): CB 73.184 73.184 71.946 1.238 RESID 150 (T): H 7.367 7.367 6.954 0.413 RESID 151 (E): HA 3.532 3.532 3.786 -0.254 RESID 151 (E): CA 58.200 58.200 59.102 -0.902 RESID 151 (E): CB 30.725 30.725 29.951 0.774 RESID 151 (E): H 9.712 9.712 9.002 0.710 RESID 152 (D): HA 4.497 4.497 4.693 -0.196 RESID 152 (D): CA 53.742 53.742 51.612 2.130 RESID 152 (D): CB 41.849 41.849 39.516 2.333 RESID 152 (D): H 9.462 9.462 7.875 1.587 RESID 153 (N): HA 4.769 4.769 5.024 -0.255 RESID 153 (N): CA 54.234 54.234 52.810 1.424 RESID 153 (N): CB 39.357 39.357 40.746 -1.389 RESID 153 (N): H 6.492 6.492 7.633 -1.141 RESID 154 (I): HA 5.415 5.415 4.635 0.780 RESID 154 (I): CA 59.877 59.877 59.261 0.616 RESID 154 (I): CB 42.210 42.210 41.959 0.251 RESID 154 (I): H 8.511 8.511 8.004 0.507 RESID 155 (V): HA 5.157 5.157 4.720 0.437 RESID 155 (V): CA 58.866 58.866 59.534 -0.668 RESID 155 (V): CB 33.792 33.792 35.157 -1.365 RESID 155 (V): H 9.101 9.101 8.967 0.134 RESID 156 (V): HA 5.124 5.124 4.349 0.775 RESID 156 (V): CA 60.974 60.974 61.887 -0.913 RESID 156 (V): CB 34.934 34.934 33.397 1.537 RESID 156 (V): H 8.085 8.085 8.036 0.049 RESID 157 (W): HA 5.583 5.583 5.037 0.546 RESID 157 (W): CA 54.349 54.349 55.152 -0.803 RESID 157 (W): CB 34.325 34.325 33.850 0.475 RESID 157 (W): H 10.217 10.217 9.164 1.053 RESID 158 (L): HA 5.203 5.203 4.722 0.481 RESID 158 (L): CA 50.440 50.440 51.208 -0.768 RESID 158 (L): CB 41.222 41.222 42.631 -1.409 RESID 158 (L): H 8.041 8.041 6.925 1.116 RESID 159 (P): HA 3.721 3.721 4.378 -0.657 RESID 159 (P): CA 64.052 64.052 63.606 0.446 RESID 159 (P): CB 32.708 32.708 30.535 2.172 RESID 160 (Q): HA 3.956 3.956 4.025 -0.069 RESID 160 (Q): CA 57.278 57.278 56.164 1.114 RESID 160 (Q): CB 28.404 28.404 30.104 -1.700 RESID 160 (Q): H 8.853 8.853 8.368 0.484 RESID 161 (Y): HA 4.709 4.709 4.541 0.168 RESID 161 (Y): CA 56.464 56.464 57.910 -1.446 RESID 161 (Y): CB 42.225 42.225 39.413 2.812 RESID 162 (N): HA 3.363 3.363 3.731 -0.368 RESID 162 (N): CA 54.803 54.803 54.177 0.626 RESID 162 (N): CB 35.926 35.926 36.613 -0.687 RESID 162 (N): H 7.555 7.555 7.854 -0.299 RESID 163 (I): HA 4.561 4.561 4.221 0.340 RESID 163 (I): CA 60.430 60.430 60.525 -0.095 RESID 163 (I): CB 41.735 41.735 38.114 3.621 RESID 163 (I): H 6.216 6.216 7.527 -1.311 RESID 164 (L): HA 5.357 5.357 5.011 0.346 RESID 164 (L): CA 52.736 52.736 53.604 -0.868 RESID 164 (L): CB 46.315 46.315 43.795 2.520 RESID 164 (L): H 8.933 8.933 7.985 0.948 RESID 165 (V): HA 4.299 4.299 4.698 -0.399 RESID 165 (V): CA 62.192 62.192 61.215 0.977 RESID 165 (V): CB 30.301 30.301 30.860 -0.559 RESID 165 (V): H 10.434 10.434 9.146 1.288 RESID 166 (G): CA 45.835 45.835 46.017 -0.182 RESID 166 (G): H 8.808 8.808 8.732 0.076 RESID 167 (G): CA 45.287 45.287 44.811 0.476 RESID 167 (G): H 7.777 7.777 7.601 0.176 RESID 168 (C): HA 4.461 4.461 4.344 0.117 RESID 168 (C): CA 63.031 63.031 60.938 2.093 RESID 168 (C): CB 29.612 29.612 26.191 3.421 RESID 168 (C): H 8.204 8.204 8.620 -0.416 RESID 169 (L): HA 3.972 3.972 4.427 -0.455 RESID 169 (L): CA 56.335 56.335 57.962 -1.627 RESID 169 (L): CB 44.130 44.130 42.518 1.612 RESID 169 (L): H 6.680 6.680 8.048 -1.368 RESID 170 (V): HA 4.419 4.419 4.149 0.270 RESID 170 (V): CA 61.204 61.204 62.302 -1.098 RESID 170 (V): CB 34.117 34.117 31.883 2.234 RESID 170 (V): H 7.781 7.781 7.609 0.172 RESID 171 (K): HA 4.781 4.781 4.627 0.154 RESID 171 (K): CA 52.404 52.404 54.893 -2.489 RESID 171 (K): CB 32.301 32.301 34.692 -2.391 RESID 171 (K): H 8.488 8.488 8.216 0.272 RESID 172 (S): HA 4.594 4.594 4.452 0.142 RESID 172 (S): CA 57.699 57.699 58.001 -0.302 RESID 172 (S): CB 64.263 64.263 64.796 -0.533 RESID 172 (S): H 8.473 8.473 8.315 0.158 RESID 173 (T): HA 3.100 3.100 3.623 -0.523 RESID 173 (T): CA 64.804 64.804 65.040 -0.236 RESID 173 (T): CB 68.111 68.111 68.817 -0.706 RESID 173 (T): H 8.275 8.275 8.643 -0.368 RESID 174 (S): HA 4.345 4.345 4.269 0.076 RESID 174 (S): CA 58.978 58.978 59.249 -0.271 RESID 174 (S): CB 63.409 63.409 63.375 0.034 RESID 174 (S): H 7.970 7.970 7.679 0.291 RESID 175 (A): HA 4.539 4.539 4.307 0.232 RESID 175 (A): CA 52.727 52.727 53.198 -0.471 RESID 175 (A): CB 19.661 19.661 19.642 0.019 RESID 175 (A): H 7.814 7.814 7.494 0.320 RESID 176 (K): HA 4.610 4.610 4.491 0.119 RESID 176 (K): CA 55.117 55.117 57.216 -2.099 RESID 176 (K): CB 33.117 33.117 34.365 -1.248 RESID 176 (K): H 8.914 8.914 8.625 0.289 RESID 177 (D): HA 4.690 4.690 4.808 -0.118 RESID 177 (D): CA 52.828 52.828 52.842 -0.014 RESID 177 (D): CB 42.912 42.912 43.763 -0.851 RESID 177 (D): H 7.867 7.867 7.711 0.156 RESID 178 (L): HA 4.029 4.029 4.141 -0.112 RESID 178 (L): CA 55.498 55.498 55.562 -0.064 RESID 178 (L): CB 42.242 42.242 42.349 -0.107 RESID 178 (L): H 8.333 8.333 8.479 -0.146 RESID 179 (G): CA 45.294 45.294 44.756 0.538 RESID 179 (G): H 8.715 8.715 7.978 0.737 RESID 180 (N): HA 4.676 4.676 4.532 0.144 RESID 180 (N): CA 53.729 53.729 53.855 -0.126 RESID 180 (N): CB 38.246 38.246 39.048 -0.802 RESID 180 (N): H 8.855 8.855 8.156 0.699 RESID 181 (V): HA 4.751 4.751 4.647 0.104 RESID 181 (V): CA 60.486 60.486 62.019 -1.533 RESID 181 (V): CB 31.566 31.566 31.966 -0.400 RESID 181 (V): H 8.524 8.524 8.388 0.136 RESID 182 (A): HA 4.154 4.154 4.082 0.072 RESID 182 (A): CA 55.955 55.955 54.856 1.099 RESID 182 (A): CB 18.480 18.480 19.160 -0.680 RESID 182 (A): H 8.189 8.189 8.121 0.068 RESID 183 (D): HA 4.920 4.920 4.721 0.199 RESID 183 (D): CA 52.898 52.898 53.473 -0.575 RESID 183 (D): CB 41.451 41.451 40.132 1.319 RESID 183 (D): H 8.082 8.082 8.363 -0.281 RESID 184 (A): HA 4.419 4.419 5.019 -0.600 RESID 184 (A): CA 51.222 51.222 50.920 0.302 RESID 184 (A): CB 22.332 22.332 21.900 0.432 RESID 184 (A): H 7.058 7.058 7.360 -0.302 RESID 185 (Y): HA 4.646 4.646 4.807 -0.161 RESID 185 (Y): CA 56.712 56.712 57.358 -0.646 RESID 185 (Y): CB 38.371 38.371 37.715 0.656 RESID 185 (Y): H 8.844 8.844 8.829 0.015 RESID 186 (V): HA 4.120 4.120 4.007 0.113 RESID 186 (V): CA 67.234 67.234 66.075 1.159 RESID 186 (V): CB 31.720 31.720 31.860 -0.140 RESID 186 (V): H 8.626 8.626 8.522 0.104 RESID 187 (N): HA 4.801 4.801 4.621 0.180 RESID 187 (N): CA 55.707 55.707 55.558 0.149 RESID 187 (N): CB 38.024 38.024 38.432 -0.408 RESID 187 (N): H 8.887 8.887 8.668 0.219 RESID 188 (E): HA 4.505 4.505 4.481 0.024 RESID 188 (E): CA 58.127 58.127 57.242 0.885 RESID 188 (E): CB 31.015 31.015 30.569 0.446 RESID 188 (E): H 7.957 7.957 7.639 0.318 RESID 189 (W): HA 4.712 4.712 4.380 0.332 RESID 189 (W): CA 59.561 59.561 61.760 -2.199 RESID 189 (W): CB 30.777 30.777 29.279 1.498 RESID 189 (W): H 8.065 8.065 8.871 -0.806 RESID 190 (S): HA 4.021 4.021 4.079 -0.058 RESID 190 (S): CA 62.020 62.020 61.556 0.464 RESID 190 (S): CB 62.016 62.016 62.683 -0.667 RESID 190 (S): H 8.468 8.468 8.196 0.272 RESID 191 (T): HA 4.035 4.035 4.227 -0.192 RESID 191 (T): CA 66.332 66.332 65.785 0.547 RESID 191 (T): CB 68.522 68.522 68.805 -0.283 RESID 191 (T): H 7.580 7.580 7.487 0.093 RESID 192 (S): HA 4.247 4.247 4.144 0.103 RESID 192 (S): CA 62.217 62.217 62.393 -0.176 RESID 192 (S): CB 62.028 62.028 62.723 -0.695 RESID 192 (S): H 8.616 8.616 8.376 0.240 RESID 193 (I): HA 3.753 3.753 3.856 -0.103 RESID 193 (I): CA 64.397 64.397 64.240 0.157 RESID 193 (I): CB 35.777 35.777 36.925 -1.148 RESID 193 (I): H 8.172 8.172 8.471 -0.299 RESID 194 (E): HA 4.063 4.063 4.056 0.007 RESID 194 (E): CA 60.461 60.461 59.389 1.072 RESID 194 (E): CB 29.036 29.036 29.238 -0.202 RESID 194 (E): H 8.673 8.673 7.837 0.836 RESID 195 (N): HA 4.562 4.562 4.694 -0.133 RESID 195 (N): CA 55.659 55.659 55.817 -0.158 RESID 195 (N): CB 37.410 37.410 39.533 -2.123 RESID 195 (N): H 8.692 8.692 7.936 0.756 RESID 196 (V): HA 3.603 3.603 3.675 -0.072 RESID 196 (V): CA 67.544 67.544 66.479 1.065 RESID 196 (V): CB 31.517 31.517 31.957 -0.440 RESID 196 (V): H 7.775 7.775 7.981 -0.206 RESID 197 (L): HA 4.012 4.012 4.352 -0.340 RESID 197 (L): CA 57.450 57.450 57.663 -0.214 RESID 197 (L): CB 42.363 42.363 41.449 0.914 RESID 197 (L): H 8.167 8.167 8.189 -0.022 RESID 198 (K): HA 3.963 3.963 4.051 -0.088 RESID 198 (K): CA 58.050 58.050 57.781 0.270 RESID 198 (K): CB 33.234 33.234 32.047 1.187 RESID 198 (K): H 8.043 8.043 7.448 0.595 RESID 199 (R): HA 3.622 3.622 3.613 0.009 RESID 199 (R): CA 58.625 58.625 56.831 1.794 RESID 199 (R): CB 30.507 30.507 29.317 1.190 RESID 199 (R): H 7.119 7.119 7.520 -0.401 RESID 200 (Y): HA 4.439 4.439 4.351 0.088 RESID 200 (Y): CA 54.859 54.859 56.830 -1.971 RESID 200 (Y): CB 36.695 36.695 39.116 -2.421 RESID 200 (Y): H 7.276 7.276 7.116 0.160 RESID 201 (R): HA 4.269 4.269 4.539 -0.270 RESID 201 (R): CA 57.139 57.139 55.986 1.153 RESID 201 (R): CB 30.719 30.719 30.192 0.527 RESID 201 (R): H 7.878 7.878 8.631 -0.753 RESID 202 (N): HA 4.990 4.990 4.864 0.126 RESID 202 (N): CA 52.524 52.524 53.070 -0.546 RESID 202 (N): CB 38.719 38.719 40.013 -1.294 RESID 202 (N): H 8.543 8.543 8.121 0.422 RESID 203 (I): HA 4.105 4.105 4.266 -0.161 RESID 203 (I): CA 62.847 62.847 63.690 -0.843 RESID 203 (I): CB 41.096 41.096 38.157 2.939 RESID 203 (I): H 8.291 8.291 8.175 0.116 RESID 204 (N): HA 5.132 5.132 4.787 0.345 RESID 204 (N): CA 54.513 54.513 54.184 0.329 RESID 204 (N): CB 39.761 39.761 40.807 -1.046 RESID 204 (N): H 9.450 9.450 8.863 0.587 RESID 205 (A): HA 5.051 5.051 4.831 0.220 RESID 205 (A): CA 51.456 51.456 51.097 0.359 RESID 205 (A): CB 21.904 21.904 21.266 0.638 RESID 205 (A): H 7.439 7.439 7.383 0.056 RESID 206 (V): HA 5.302 5.302 4.464 0.838 RESID 206 (V): CA 60.200 60.200 61.916 -1.716 RESID 206 (V): CB 34.559 34.559 32.589 1.970 RESID 206 (V): H 8.728 8.728 8.313 0.415 RESID 207 (V): HA 4.630 4.630 4.381 0.249 RESID 207 (V): CA 58.369 58.369 59.330 -0.960 RESID 207 (V): CB 33.700 33.700 31.686 2.014 RESID 207 (V): H 9.038 9.038 8.992 0.046 RESID 208 (P): HA 4.827 4.827 4.684 0.143 RESID 208 (P): CA 62.077 62.077 62.741 -0.664 RESID 208 (P): CB 32.734 32.734 32.656 0.078 RESID 209 (G): CA 47.753 47.753 45.349 2.404 RESID 209 (G): H 7.352 7.352 8.336 -0.984 RESID 210 (H): HA 4.493 4.493 4.726 -0.233 RESID 210 (H): CA 55.379 55.379 55.222 0.157 RESID 210 (H): CB 31.233 31.233 30.944 0.289 RESID 210 (H): H 7.733 7.733 7.952 -0.219 RESID 211 (G): CA 43.749 43.749 46.020 -2.272 RESID 211 (G): H 9.424 9.424 8.239 1.185 RESID 212 (E): HA 4.250 4.250 4.412 -0.162 RESID 212 (E): CA 57.154 57.154 55.210 1.944 RESID 212 (E): CB 30.286 30.286 31.208 -0.922 RESID 212 (E): H 8.347 8.347 8.106 0.241 RESID 213 (V): HA 3.943 3.943 4.406 -0.463 RESID 213 (V): CA 64.058 64.058 62.442 1.616 RESID 213 (V): CB 32.179 32.179 32.317 -0.138 RESID 213 (V): H 8.389 8.389 8.312 0.077 RESID 214 (G): CA 45.688 45.688 45.276 0.412 RESID 214 (G): H 8.226 8.226 8.747 -0.521 RESID 215 (D): HA 4.913 4.913 4.692 0.221 RESID 215 (D): CA 52.726 52.726 52.879 -0.153 RESID 215 (D): CB 41.601 41.601 41.921 -0.320 RESID 215 (D): H 8.448 8.448 7.616 0.832 RESID 216 (K): HA 3.996 3.996 4.056 -0.060 RESID 216 (K): CA 59.964 59.964 59.220 0.744 RESID 216 (K): CB 32.526 32.526 32.432 0.094 RESID 216 (K): H 8.721 8.721 8.822 -0.101 RESID 217 (G): CA 47.213 47.213 46.919 0.294 RESID 217 (G): H 9.322 9.322 8.652 0.670 RESID 218 (L): HA 4.324 4.324 3.980 0.344 RESID 218 (L): CA 59.510 59.510 57.608 1.902 RESID 218 (L): CB 41.443 41.443 41.604 -0.161 RESID 218 (L): H 8.558 8.558 8.031 0.527 RESID 219 (L): HA 4.090 4.090 4.079 0.011 RESID 219 (L): CA 59.777 59.777 58.376 1.401 RESID 219 (L): CB 40.352 40.352 41.503 -1.151 RESID 219 (L): H 8.046 8.046 7.607 0.439 RESID 220 (L): HA 4.113 4.113 3.933 0.180 RESID 220 (L): CA 57.987 57.987 57.872 0.115 RESID 220 (L): CB 40.157 40.157 41.356 -1.199 RESID 220 (L): H 7.055 7.055 7.195 -0.140 RESID 221 (H): HA 4.519 4.519 4.256 0.263 RESID 221 (H): CA 58.962 58.962 59.895 -0.933 RESID 221 (H): CB 30.178 30.178 30.007 0.171 RESID 221 (H): H 8.837 8.837 8.643 0.194 RESID 222 (T): HA 4.479 4.479 3.753 0.726 RESID 222 (T): CA 68.781 68.781 67.019 1.762 RESID 222 (T): CB 68.705 68.705 68.711 -0.006 RESID 222 (T): H 7.730 7.730 8.001 -0.271 RESID 223 (L): HA 3.943 3.943 3.824 0.119 RESID 223 (L): CA 58.362 58.362 57.727 0.635 RESID 223 (L): CB 41.393 41.393 41.560 -0.167 RESID 223 (L): H 7.548 7.548 7.376 0.172 RESID 224 (D): HA 4.376 4.376 4.324 0.052 RESID 224 (D): CA 57.584 57.584 57.168 0.416 RESID 224 (D): CB 40.297 40.297 40.720 -0.423 RESID 224 (D): H 7.728 7.728 7.487 0.241 RESID 225 (L): HA 3.987 3.987 4.086 -0.099 RESID 225 (L): CA 56.306 56.306 56.269 0.037 RESID 225 (L): CB 42.213 42.213 42.173 0.040 RESID 225 (L): H 7.474 7.474 7.179 0.295 RESID 226 (L): HA 4.044 4.044 4.157 -0.113 RESID 226 (L): CA 55.298 55.298 55.932 -0.634 RESID 226 (L): CB 43.788 43.788 42.493 1.294 RESID 226 (L): H 7.090 7.090 7.436 -0.346 N HA C CA CB H RESID 4 (V): ----- -0.155 ----- 0.256 ----- -0.151 RESID 5 (E): ----- -0.155 ----- 0.214 1.749 ----- RESID 6 (K): ----- -0.172 ----- 0.475 -0.910 0.420 RESID 7 (T): ----- -0.369 ----- 2.160 -1.197 0.098 RESID 8 (V): ----- 1.226 ----- -1.589 2.998 -0.256 RESID 9 (I): ----- 0.136 ----- 0.449 1.719 0.915 RESID 10 (K): ----- 0.618 ----- -0.192 0.883 0.307 RESID 11 (N): ----- 0.072 ----- -1.506 -2.881 0.127 RESID 12 (E): ----- 0.025 ----- 1.101 -0.061 0.103 RESID 13 (T): ----- 0.090 ----- -1.477 0.314 -0.606 RESID 14 (G): ----- ----- ----- 0.768 ----- -0.569 RESID 15 (T): ----- 0.108 ----- -1.545 0.805 0.153 RESID 16 (I): ----- -0.064 ----- 1.864 -0.133 0.143 RESID 17 (S): ----- 0.219 ----- -1.379 0.688 0.769 RESID 18 (I): ----- 0.724 ----- 0.002 -1.910 0.559 RESID 19 (S): ----- 1.284 ----- -0.961 0.588 0.750 RESID 20 (Q): ----- 0.826 ----- 2.659 0.874 0.325 RESID 21 (L): ----- 0.257 ----- 1.669 -0.066 0.163 RESID 22 (N): ----- -0.407 ----- 0.342 -0.421 0.394 RESID 23 (K): ----- -0.055 ----- 0.685 -0.175 ----- RESID 24 (N): ----- 0.025 ----- 2.388 2.011 0.239 RESID 25 (V): ----- 0.294 ----- 0.656 0.053 0.412 RESID 26 (W): ----- -0.064 ----- -0.152 -2.896 0.295 RESID 27 (V): ----- 0.212 ----- 0.431 1.051 1.217 RESID 28 (H): ----- 0.253 ----- 0.289 0.992 -0.064 RESID 29 (T): ----- 1.217 ----- -0.291 1.831 0.675 RESID 30 (E): ----- 0.318 ----- 1.238 ----- 0.563 RESID 31 (L): ----- -0.292 ----- 0.150 -2.786 0.772 RESID 32 (G): ----- ----- ----- -1.721 ----- 0.324 RESID 33 (S): ----- 0.214 ----- -0.588 -2.534 0.032 RESID 34 (F): ----- 0.201 ----- -0.262 1.260 0.589 RESID 35 (N): ----- -0.155 ----- 0.074 -0.309 ----- RESID 36 (G): ----- ----- ----- 0.168 ----- 0.115 RESID 37 (E): ----- 0.211 ----- -0.413 0.277 0.599 RESID 38 (A): ----- 0.809 ----- -1.652 -0.384 -0.084 RESID 39 (V): ----- 0.174 ----- -0.148 -0.866 0.583 RESID 40 (P): ----- 0.476 ----- -0.507 -0.719 ----- RESID 41 (S): ----- 0.014 ----- 1.456 0.837 0.275 RESID 42 (N): ----- 1.763 ----- -2.543 3.950 0.042 RESID 43 (G): ----- ----- ----- -0.732 ----- 0.454 RESID 44 (L): ----- 0.527 ----- -2.025 2.758 1.005 RESID 45 (V): ----- -0.518 ----- 2.540 -0.029 1.065 RESID 46 (L): ----- 0.347 ----- -0.462 -0.249 0.784 RESID 47 (N): ----- 0.298 ----- 0.217 0.450 0.673 RESID 48 (T): ----- 0.873 ----- -2.061 1.681 0.025 RESID 49 (S): ----- -0.279 ----- 2.373 0.017 ----- RESID 50 (K): ----- 0.206 ----- -0.483 -0.495 0.906 RESID 51 (G): ----- ----- ----- 0.201 ----- -0.160 RESID 52 (L): ----- 0.961 ----- -1.635 1.717 0.907 RESID 53 (V): ----- 0.234 ----- -0.798 -0.371 0.913 RESID 54 (L): ----- 0.562 ----- -0.561 0.002 -0.361 RESID 55 (V): ----- 0.514 ----- 1.178 -0.340 0.742 RESID 56 (D): ----- 0.034 ----- 5.388 -0.960 1.779 RESID 57 (S): ----- -0.152 ----- -3.488 1.741 0.326 RESID 58 (S): ----- -0.446 ----- 0.490 -0.452 -0.580 RESID 59 (W): ----- -0.563 ----- -1.558 0.688 -1.240 RESID 60 (D): ----- -0.543 ----- -1.075 -2.316 -0.252 RESID 61 (D): ----- 0.270 ----- 1.370 1.730 0.183 RESID 62 (K): ----- -0.093 ----- 1.692 -0.109 -0.079 RESID 63 (L): ----- -0.024 ----- 0.629 1.192 1.972 RESID 64 (T): ----- 0.270 ----- 1.620 0.093 -0.795 RESID 65 (K): ----- -0.268 ----- 1.017 0.138 0.916 RESID 66 (E): ----- -0.109 ----- 1.866 -0.241 -0.254 RESID 67 (L): ----- -0.071 ----- 1.013 -0.365 1.296 RESID 68 (I): ----- -0.182 ----- 0.141 0.103 0.025 RESID 69 (E): ----- 0.006 ----- ----- ----- 0.603 RESID 70 (M): ----- -0.116 ----- 1.348 0.724 1.133 RESID 71 (V): ----- 0.285 ----- -0.357 -0.528 1.222 RESID 72 (E): ----- 0.005 ----- 3.784 0.574 0.954 RESID 73 (K): ----- -0.270 ----- 1.649 -1.867 -0.114 RESID 74 (K): ----- -0.303 ----- 0.685 -0.997 ----- RESID 75 (F): ----- -0.027 ----- 1.828 0.763 0.881 RESID 76 (Q): ----- 0.051 ----- -0.188 -0.209 -0.476 RESID 77 (K): ----- 0.048 ----- 0.540 0.834 -0.612 RESID 78 (R): ----- -0.041 ----- -0.521 0.169 -0.223 RESID 79 (V): ----- 0.571 ----- -1.077 -0.286 1.186 RESID 80 (T): ----- 0.150 ----- 1.535 -1.250 0.743 RESID 81 (D): ----- 0.612 ----- -1.086 2.982 -0.380 RESID 82 (V): ----- 0.734 ----- -1.568 2.454 0.298 RESID 83 (I): ----- 0.379 ----- -1.091 2.664 0.037 RESID 84 (I): ----- 0.636 ----- -0.159 -0.580 0.000 RESID 85 (T): ----- 0.145 ----- 0.523 0.049 2.378 RESID 86 (H): ----- -0.469 ----- 4.957 -4.003 0.006 RESID 87 (A): ----- 0.123 ----- 0.082 -1.149 0.642 RESID 88 (H): ----- 0.666 ----- -2.070 1.617 -1.353 RESID 89 (A): ----- -0.512 ----- 0.643 0.689 0.096 RESID 90 (D): ----- -1.677 ----- 2.765 -3.381 -0.178 RESID 91 (R): ----- -0.517 ----- -1.617 ----- -1.106 RESID 92 (I): ----- -0.587 ----- 0.720 5.497 -0.526 RESID 93 (G): ----- ----- ----- -0.408 ----- 0.635 RESID 94 (G): ----- ----- ----- 0.862 ----- -0.606 RESID 95 (I): ----- 0.315 ----- -0.491 -0.098 -0.091 RESID 96 (K): ----- -0.058 ----- 1.494 -0.606 0.862 RESID 97 (T): ----- -0.173 ----- 0.839 -0.633 0.297 RESID 98 (L): ----- -0.138 ----- 0.473 -2.011 -0.616 RESID 99 (K): ----- -0.344 ----- 3.711 0.027 0.836 RESID 100 (E): ----- -0.326 ----- 1.650 -1.778 0.259 RESID 101 (R): ----- -0.102 ----- -0.480 0.195 -0.145 RESID 102 (G): ----- ----- ----- 1.881 ----- 0.194 RESID 103 (I): ----- -0.577 ----- 0.949 -0.510 0.358 RESID 104 (K): ----- -0.447 ----- 2.972 -0.370 -1.005 RESID 105 (A): ----- 0.280 ----- -1.110 -0.767 -0.091 RESID 106 (H): ----- 0.719 ----- -1.287 -0.709 1.337 RESID 107 (S): ----- 0.243 ----- 1.174 1.976 0.314 RESID 108 (T): ----- 0.340 ----- 1.374 -0.175 2.130 RESID 109 (A): ----- 0.131 ----- 0.487 -0.541 0.184 RESID 110 (L): ----- 0.235 ----- 0.290 0.081 0.220 RESID 111 (T): ----- -0.041 ----- -0.282 -1.005 0.695 RESID 112 (A): ----- -0.305 ----- 1.336 -0.942 -0.340 RESID 113 (E): ----- 0.018 ----- -0.006 0.188 0.482 RESID 114 (L): ----- -0.120 ----- 1.682 -1.284 1.100 RESID 115 (A): ----- 0.009 ----- 0.732 0.176 1.328 RESID 116 (K): ----- 0.318 ----- 0.558 0.447 -0.100 RESID 117 (K): ----- ----- ----- ----- 0.441 0.190 RESID 118 (N): ----- 0.191 ----- -0.876 -1.268 -0.114 RESID 119 (G): ----- ----- ----- 1.196 ----- 0.050 RESID 120 (Y): ----- 0.522 ----- -1.370 1.707 1.129 RESID 121 (E): ----- -0.203 ----- 0.514 0.373 -0.806 RESID 122 (E): ----- 0.268 ----- -1.189 2.255 0.103 RESID 123 (P): ----- 0.313 ----- -0.637 -1.541 ----- RESID 124 (L): ----- -0.027 ----- 1.572 2.427 0.575 RESID 125 (G): ----- ----- ----- 1.422 ----- -0.679 RESID 126 (D): ----- -0.387 ----- 0.578 -1.254 1.826 RESID 127 (L): ----- -0.129 ----- 1.054 -4.676 0.875 RESID 128 (Q): ----- -0.143 ----- -0.782 -0.697 -0.127 RESID 129 (T): ----- 0.381 ----- 3.124 -1.468 0.178 RESID 130 (V): ----- 0.931 ----- 0.429 0.929 -0.125 RESID 131 (T): ----- 0.187 ----- 0.632 1.257 -0.312 RESID 132 (N): ----- 0.527 ----- -0.097 2.380 0.209 RESID 133 (L): ----- 0.099 ----- -0.442 2.658 1.165 RESID 134 (K): ----- 0.097 ----- 0.177 0.397 0.240 RESID 135 (F): ----- 0.168 ----- -0.719 0.492 1.141 RESID 136 (G): ----- ----- ----- 1.877 ----- 0.073 RESID 137 (N): ----- 0.419 ----- -0.873 1.092 ----- RESID 138 (M): ----- 0.316 ----- -0.282 -3.391 0.536 RESID 139 (K): ----- -0.065 ----- 0.798 0.844 -0.428 RESID 140 (V): ----- -0.119 ----- 1.246 0.793 -0.197 RESID 141 (E): ----- 0.740 ----- -0.965 0.432 0.242 RESID 142 (T): ----- 0.690 ----- -2.356 -0.982 1.066 RESID 143 (F): ----- 1.313 ----- -3.019 0.684 ----- RESID 144 (Y): ----- 0.370 ----- -0.111 -0.392 0.832 RESID 145 (P): ----- -0.493 ----- -0.839 -0.176 ----- RESID 146 (G): ----- ----- ----- -0.997 ----- ----- RESID 147 (K): ----- -0.234 ----- 0.372 1.773 -0.139 RESID 148 (G): ----- ----- ----- 2.110 ----- 0.251 RESID 149 (H): ----- -0.865 ----- 1.680 -2.957 -1.100 RESID 150 (T): ----- 0.051 ----- 0.188 1.238 0.413 RESID 151 (E): ----- -0.254 ----- -0.902 0.774 0.710 RESID 152 (D): ----- -0.196 ----- 2.130 2.333 1.587 RESID 153 (N): ----- -0.255 ----- 1.424 -1.389 -1.141 RESID 154 (I): ----- 0.780 ----- 0.616 0.251 0.507 RESID 155 (V): ----- 0.437 ----- -0.668 -1.365 0.134 RESID 156 (V): ----- 0.775 ----- -0.913 1.537 0.049 RESID 157 (W): ----- 0.546 ----- -0.803 0.475 1.053 RESID 158 (L): ----- 0.481 ----- -0.768 -1.409 1.116 RESID 159 (P): ----- -0.657 ----- 0.446 2.172 ----- RESID 160 (Q): ----- -0.069 ----- 1.114 -1.700 0.484 RESID 161 (Y): ----- 0.168 ----- -1.446 2.812 ----- RESID 162 (N): ----- -0.368 ----- 0.626 -0.687 -0.299 RESID 163 (I): ----- 0.340 ----- -0.095 3.621 -1.311 RESID 164 (L): ----- 0.346 ----- -0.868 2.520 0.948 RESID 165 (V): ----- -0.399 ----- 0.977 -0.559 1.288 RESID 166 (G): ----- ----- ----- -0.182 ----- 0.076 RESID 167 (G): ----- ----- ----- 0.476 ----- 0.176 RESID 168 (C): ----- 0.117 ----- 2.093 3.421 -0.416 RESID 169 (L): ----- -0.455 ----- -1.627 1.612 -1.368 RESID 170 (V): ----- 0.270 ----- -1.098 2.234 0.172 RESID 171 (K): ----- 0.154 ----- -2.489 -2.391 0.272 RESID 172 (S): ----- 0.142 ----- -0.302 -0.533 0.158 RESID 173 (T): ----- -0.523 ----- -0.236 -0.706 -0.368 RESID 174 (S): ----- 0.076 ----- -0.271 0.034 0.291 RESID 175 (A): ----- 0.232 ----- -0.471 0.019 0.320 RESID 176 (K): ----- 0.119 ----- -2.099 -1.248 0.289 RESID 177 (D): ----- -0.118 ----- -0.014 -0.851 0.156 RESID 178 (L): ----- -0.112 ----- -0.064 -0.107 -0.146 RESID 179 (G): ----- ----- ----- 0.538 ----- 0.737 RESID 180 (N): ----- 0.144 ----- -0.126 -0.802 0.699 RESID 181 (V): ----- 0.104 ----- -1.533 -0.400 0.136 RESID 182 (A): ----- 0.072 ----- 1.099 -0.680 0.068 RESID 183 (D): ----- 0.199 ----- -0.575 1.319 -0.281 RESID 184 (A): ----- -0.600 ----- 0.302 0.432 -0.302 RESID 185 (Y): ----- -0.161 ----- -0.646 0.656 0.015 RESID 186 (V): ----- 0.113 ----- 1.159 -0.140 0.104 RESID 187 (N): ----- 0.180 ----- 0.149 -0.408 0.219 RESID 188 (E): ----- 0.024 ----- 0.885 0.446 0.318 RESID 189 (W): ----- 0.332 ----- -2.199 1.498 -0.806 RESID 190 (S): ----- -0.058 ----- 0.464 -0.667 0.272 RESID 191 (T): ----- -0.192 ----- 0.547 -0.283 0.093 RESID 192 (S): ----- 0.103 ----- -0.176 -0.695 0.240 RESID 193 (I): ----- -0.103 ----- 0.157 -1.148 -0.299 RESID 194 (E): ----- 0.007 ----- 1.072 -0.202 0.836 RESID 195 (N): ----- -0.133 ----- -0.158 -2.123 0.756 RESID 196 (V): ----- -0.072 ----- 1.065 -0.440 -0.206 RESID 197 (L): ----- -0.340 ----- -0.214 0.914 -0.022 RESID 198 (K): ----- -0.088 ----- 0.270 1.187 0.595 RESID 199 (R): ----- 0.009 ----- 1.794 1.190 -0.401 RESID 200 (Y): ----- 0.088 ----- -1.971 -2.421 0.160 RESID 201 (R): ----- -0.270 ----- 1.153 0.527 -0.753 RESID 202 (N): ----- 0.126 ----- -0.546 -1.294 0.422 RESID 203 (I): ----- -0.161 ----- -0.843 2.939 0.116 RESID 204 (N): ----- 0.345 ----- 0.329 -1.046 0.587 RESID 205 (A): ----- 0.220 ----- 0.359 0.638 0.056 RESID 206 (V): ----- 0.838 ----- -1.716 1.970 0.415 RESID 207 (V): ----- 0.249 ----- -0.960 2.014 0.046 RESID 208 (P): ----- 0.143 ----- -0.664 0.078 ----- RESID 209 (G): ----- ----- ----- 2.404 ----- -0.984 RESID 210 (H): ----- -0.233 ----- 0.157 0.289 -0.219 RESID 211 (G): ----- ----- ----- -2.272 ----- 1.185 RESID 212 (E): ----- -0.162 ----- 1.944 -0.922 0.241 RESID 213 (V): ----- -0.463 ----- 1.616 -0.138 0.077 RESID 214 (G): ----- ----- ----- 0.412 ----- -0.521 RESID 215 (D): ----- 0.221 ----- -0.153 -0.320 0.832 RESID 216 (K): ----- -0.060 ----- 0.744 0.094 -0.101 RESID 217 (G): ----- ----- ----- 0.294 ----- 0.670 RESID 218 (L): ----- 0.344 ----- 1.902 -0.161 0.527 RESID 219 (L): ----- 0.011 ----- 1.401 -1.151 0.439 RESID 220 (L): ----- 0.180 ----- 0.115 -1.199 -0.140 RESID 221 (H): ----- 0.263 ----- -0.933 0.171 0.194 RESID 222 (T): ----- 0.726 ----- 1.762 -0.006 -0.271 RESID 223 (L): ----- 0.119 ----- 0.635 -0.167 0.172 RESID 224 (D): ----- 0.052 ----- 0.416 -0.423 0.241 RESID 225 (L): ----- -0.099 ----- 0.037 0.040 0.295 RESID 226 (L): ----- -0.113 ----- -0.634 1.294 -0.346 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 243 Average Difference: -0.087 +/- 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: 1.355 ppm Count: 222 Average Difference: -0.210 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 199 Average Difference: -0.111 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 210 Average Difference: -0.247 +/- 0.633 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 5.019 -0.614 RESID 3 (K): CA 56.151 56.151 55.337 0.814 RESID 3 (K): H 8.477 8.477 8.547 -0.070 RESID 4 (V): HA 4.189 4.189 4.227 -0.038 RESID 4 (V): CA 62.161 62.161 62.606 -0.445 RESID 4 (V): H 8.249 8.249 8.189 0.060 RESID 5 (E): HA 4.400 4.400 4.163 0.237 RESID 5 (E): CA 56.208 56.208 57.719 -1.511 RESID 5 (E): CB 30.651 30.651 29.308 1.343 RESID 6 (K): HA 4.461 4.461 4.707 -0.246 RESID 6 (K): CA 56.066 56.066 55.402 0.664 RESID 6 (K): CB 33.256 33.256 35.109 -1.853 RESID 6 (K): H 8.391 8.391 8.139 0.252 RESID 7 (T): HA 4.325 4.325 4.833 -0.508 RESID 7 (T): CA 63.394 63.394 61.221 2.173 RESID 7 (T): CB 69.625 69.625 70.881 -1.256 RESID 7 (T): H 8.378 8.378 8.244 0.134 RESID 8 (V): HA 5.177 5.177 3.934 1.243 RESID 8 (V): CA 61.341 61.341 62.994 -1.653 RESID 8 (V): CB 34.907 34.907 31.955 2.952 RESID 8 (V): H 8.160 8.160 8.471 -0.311 RESID 9 (I): HA 4.512 4.512 4.393 0.119 RESID 9 (I): CA 60.353 60.353 59.803 0.550 RESID 9 (I): CB 40.270 40.270 38.709 1.562 RESID 9 (I): H 9.317 9.317 8.389 0.928 RESID 10 (K): HA 5.603 5.603 4.961 0.642 RESID 10 (K): CA 54.527 54.527 54.710 -0.183 RESID 10 (K): CB 37.068 37.068 36.258 0.810 RESID 10 (K): H 8.585 8.585 8.189 0.396 RESID 11 (N): HA 4.827 4.827 4.748 0.079 RESID 11 (N): CA 51.781 51.781 53.270 -1.489 RESID 11 (N): CB 37.655 37.655 40.456 -2.801 RESID 11 (N): H 8.480 8.480 8.560 -0.080 RESID 12 (E): HA 4.097 4.097 4.081 0.016 RESID 12 (E): CA 60.285 60.285 59.190 1.095 RESID 12 (E): CB 29.696 29.696 29.441 0.255 RESID 12 (E): H 8.954 8.954 9.028 -0.074 RESID 13 (T): HA 4.349 4.349 4.328 0.021 RESID 13 (T): CA 61.505 61.505 62.544 -1.039 RESID 13 (T): CB 69.555 69.555 69.724 -0.169 RESID 13 (T): H 7.458 7.458 7.989 -0.531 RESID 14 (G): CA 46.221 46.221 45.082 1.139 RESID 14 (G): H 7.697 7.697 7.978 -0.281 RESID 15 (T): HA 4.224 4.224 4.086 0.138 RESID 15 (T): CA 63.060 63.060 65.147 -2.087 RESID 15 (T): CB 70.027 70.027 69.335 0.692 RESID 15 (T): H 8.184 8.184 7.895 0.289 RESID 16 (I): HA 5.043 5.043 4.977 0.066 RESID 16 (I): CA 61.327 61.327 59.666 1.661 RESID 16 (I): CB 41.857 41.857 41.881 -0.024 RESID 16 (I): H 7.896 7.896 7.823 0.073 RESID 17 (S): HA 5.620 5.620 5.267 0.353 RESID 17 (S): CA 56.386 56.386 58.033 -1.647 RESID 17 (S): CB 66.695 66.695 65.838 0.857 RESID 17 (S): H 9.189 9.189 8.378 0.811 RESID 18 (I): HA 5.915 5.915 5.158 0.757 RESID 18 (I): CA 59.398 59.398 59.301 0.097 RESID 18 (I): CB 40.734 40.734 42.441 -1.707 RESID 18 (I): H 9.456 9.456 8.942 0.514 RESID 19 (S): HA 5.696 5.696 4.390 1.306 RESID 19 (S): CA 56.332 56.332 57.440 -1.107 RESID 19 (S): CB 65.676 65.676 65.266 0.410 RESID 19 (S): H 9.407 9.407 8.635 0.772 RESID 20 (Q): HA 2.930 2.930 2.179 0.751 RESID 20 (Q): CA 58.384 58.384 55.987 2.397 RESID 20 (Q): CB 29.037 29.037 28.129 0.908 RESID 20 (Q): H 8.378 8.378 8.064 0.314 RESID 21 (L): HA 4.521 4.521 4.338 0.183 RESID 21 (L): CA 56.288 56.288 55.123 1.165 RESID 21 (L): CB 42.822 42.822 42.947 -0.125 RESID 21 (L): H 8.653 8.653 8.373 0.280 RESID 22 (N): HA 4.484 4.484 4.827 -0.343 RESID 22 (N): CA 52.416 52.416 52.244 0.172 RESID 22 (N): CB 39.386 39.386 41.019 -1.633 RESID 22 (N): H 8.300 8.300 7.965 0.335 RESID 23 (K): HA 3.998 3.998 4.085 -0.087 RESID 23 (K): CA 60.115 60.115 59.132 0.983 RESID 23 (K): CB 32.364 32.364 32.605 -0.242 RESID 24 (N): HA 5.214 5.214 4.915 0.299 RESID 24 (N): CA 54.183 54.183 52.200 1.984 RESID 24 (N): CB 40.607 40.607 38.807 1.800 RESID 24 (N): H 8.401 8.401 8.350 0.051 RESID 25 (V): HA 4.889 4.889 4.546 0.343 RESID 25 (V): CA 62.557 62.557 62.093 0.464 RESID 25 (V): CB 33.866 33.866 33.733 0.133 RESID 25 (V): H 7.683 7.683 7.031 0.652 RESID 26 (W): HA 5.391 5.391 5.395 -0.004 RESID 26 (W): CA 55.442 55.442 55.565 -0.122 RESID 26 (W): CB 31.048 31.048 33.796 -2.748 RESID 26 (W): H 9.543 9.543 9.227 0.316 RESID 27 (V): HA 4.849 4.849 4.643 0.206 RESID 27 (V): CA 61.778 61.778 60.537 1.241 RESID 27 (V): CB 34.214 34.214 33.041 1.173 RESID 27 (V): H 9.990 9.990 8.789 1.201 RESID 28 (H): HA 5.792 5.792 5.497 0.295 RESID 28 (H): CA 53.735 53.735 53.669 0.066 RESID 28 (H): CB 32.822 32.822 31.656 1.166 RESID 28 (H): H 8.539 8.539 8.601 -0.062 RESID 29 (T): HA 6.150 6.150 5.143 1.007 RESID 29 (T): CA 61.191 61.191 61.437 -0.246 RESID 29 (T): CB 72.886 72.886 71.249 1.637 RESID 29 (T): H 9.426 9.426 8.796 0.630 RESID 30 (E): HA 6.002 6.002 5.654 0.348 RESID 30 (E): CA 54.716 54.716 53.514 1.202 RESID 30 (E): H 8.932 8.932 8.613 0.319 RESID 31 (L): HA 4.670 4.670 5.023 -0.353 RESID 31 (L): CA 53.856 53.856 54.449 -0.593 RESID 31 (L): CB 42.507 42.507 45.770 -3.263 RESID 31 (L): H 8.724 8.724 8.104 0.620 RESID 32 (G): CA 42.653 42.653 42.956 -0.303 RESID 32 (G): H 8.197 8.197 8.471 -0.274 RESID 33 (S): HA 4.927 4.927 4.997 -0.070 RESID 33 (S): CA 56.653 56.653 56.617 0.036 RESID 33 (S): CB 63.986 63.986 65.484 -1.498 RESID 33 (S): H 7.519 7.519 8.179 -0.660 RESID 34 (F): HA 4.730 4.730 4.696 0.034 RESID 34 (F): CA 57.640 57.640 57.847 -0.207 RESID 34 (F): CB 41.378 41.378 39.759 1.619 RESID 34 (F): H 8.754 8.754 8.494 0.260 RESID 35 (N): HA 4.270 4.270 4.521 -0.251 RESID 35 (N): CA 53.816 53.816 53.144 0.672 RESID 35 (N): CB 37.514 37.514 38.616 -1.102 RESID 36 (G): CA 45.483 45.483 45.304 0.179 RESID 36 (G): H 8.494 8.494 8.148 0.346 RESID 37 (E): HA 4.624 4.624 4.492 0.132 RESID 37 (E): CA 54.568 54.568 54.653 -0.085 RESID 37 (E): CB 32.392 32.392 31.699 0.693 RESID 37 (E): H 7.754 7.754 7.798 -0.044 RESID 38 (A): HA 4.914 4.914 5.199 -0.285 RESID 38 (A): CA 51.302 51.302 50.611 0.691 RESID 38 (A): CB 19.199 19.199 21.166 -1.967 RESID 38 (A): H 8.453 8.453 8.543 -0.090 RESID 39 (V): HA 4.789 4.789 4.686 0.103 RESID 39 (V): CA 58.905 58.905 58.361 0.544 RESID 39 (V): CB 34.860 34.860 35.418 -0.558 RESID 39 (V): H 8.447 8.447 8.916 -0.469 RESID 40 (P): HA 5.799 5.799 5.388 0.411 RESID 40 (P): CA 62.313 62.313 62.666 -0.353 RESID 40 (P): CB 32.383 32.383 33.030 -0.647 RESID 41 (S): HA 4.786 4.786 4.832 -0.046 RESID 41 (S): CA 57.995 57.995 56.675 1.321 RESID 41 (S): CB 65.219 65.219 64.994 0.225 RESID 41 (S): H 9.150 9.150 8.760 0.390 RESID 42 (N): HA 6.324 6.324 4.723 1.601 RESID 42 (N): CA 51.229 51.229 53.361 -2.131 RESID 42 (N): CB 42.875 42.875 39.194 3.681 RESID 42 (N): H 8.497 8.497 8.570 -0.073 RESID 43 (G): CA 44.119 44.119 44.811 -0.692 RESID 43 (G): H 8.680 8.680 8.060 0.620 RESID 44 (L): HA 5.738 5.738 5.045 0.693 RESID 44 (L): CA 53.088 53.088 55.210 -2.122 RESID 44 (L): CB 49.706 49.706 47.126 2.580 RESID 44 (L): H 9.087 9.087 8.015 1.072 RESID 45 (V): HA 4.574 4.574 5.206 -0.632 RESID 45 (V): CA 62.195 62.195 60.608 1.587 RESID 45 (V): CB 34.244 34.244 35.595 -1.351 RESID 45 (V): H 10.055 10.055 8.995 1.060 RESID 46 (L): HA 5.150 5.150 4.959 0.191 RESID 46 (L): CA 52.895 52.895 53.058 -0.163 RESID 46 (L): CB 42.210 42.210 43.415 -1.205 RESID 46 (L): H 9.551 9.551 8.774 0.777 RESID 47 (N): HA 4.692 4.692 4.547 0.145 RESID 47 (N): CA 52.184 52.184 51.345 0.839 RESID 47 (N): CB 37.987 37.987 37.127 0.860 RESID 47 (N): H 8.851 8.851 8.043 0.808 RESID 48 (T): HA 5.213 5.213 4.265 0.948 RESID 48 (T): CA 60.090 60.090 62.406 -2.316 RESID 48 (T): CB 71.958 71.958 69.515 2.443 RESID 48 (T): H 7.355 7.355 7.287 0.068 RESID 49 (S): HA 4.309 4.309 4.599 -0.290 RESID 49 (S): CA 60.304 60.304 58.067 2.237 RESID 49 (S): CB 62.910 62.910 62.619 0.291 RESID 50 (K): HA 4.717 4.717 4.453 0.264 RESID 50 (K): CA 54.915 54.915 55.741 -0.826 RESID 50 (K): CB 33.337 33.337 33.593 -0.256 RESID 50 (K): H 8.146 8.146 7.231 0.915 RESID 51 (G): CA 44.595 44.595 44.495 0.100 RESID 51 (G): H 7.324 7.324 7.665 -0.341 RESID 52 (L): HA 5.201 5.201 4.538 0.663 RESID 52 (L): CA 53.686 53.686 55.565 -1.879 RESID 52 (L): CB 44.123 44.123 42.572 1.551 RESID 52 (L): H 9.021 9.021 8.013 1.008 RESID 53 (V): HA 4.881 4.881 4.697 0.184 RESID 53 (V): CA 59.764 59.764 60.882 -1.118 RESID 53 (V): CB 34.605 34.605 35.227 -0.622 RESID 53 (V): H 8.604 8.604 7.792 0.812 RESID 54 (L): HA 5.663 5.663 5.144 0.519 RESID 54 (L): CA 52.640 52.640 53.336 -0.696 RESID 54 (L): CB 43.750 43.750 43.876 -0.126 RESID 54 (L): H 8.580 8.580 9.060 -0.480 RESID 55 (V): HA 4.390 4.390 3.890 0.500 RESID 55 (V): CA 64.123 64.123 64.448 -0.325 RESID 55 (V): CB 31.141 31.141 31.851 -0.710 RESID 55 (V): H 9.383 9.383 8.796 0.587 RESID 56 (D): HA 4.671 4.671 4.679 -0.008 RESID 56 (D): CA 58.477 58.477 53.000 5.477 RESID 56 (D): CB 41.676 41.676 41.668 0.008 RESID 56 (D): H 9.295 9.295 7.646 1.649 RESID 57 (S): HA 4.403 4.403 4.435 -0.032 RESID 57 (S): CA 55.002 55.002 59.233 -4.231 RESID 57 (S): CB 65.986 65.986 63.920 2.066 RESID 57 (S): H 8.292 8.292 8.094 0.198 RESID 58 (S): HA 4.451 4.451 4.926 -0.475 RESID 58 (S): CA 57.535 57.535 58.382 -0.847 RESID 58 (S): CB 64.055 64.055 64.664 -0.609 RESID 58 (S): H 7.694 7.694 8.537 -0.843 RESID 59 (W): HA 4.256 4.256 4.808 -0.552 RESID 59 (W): CA 58.455 58.455 60.110 -1.655 RESID 59 (W): CB 31.091 31.091 30.155 0.936 RESID 59 (W): H 7.501 7.501 8.853 -1.352 RESID 60 (D): HA 4.609 4.609 5.108 -0.499 RESID 60 (D): CA 52.535 52.535 53.757 -1.222 RESID 60 (D): CB 42.808 42.808 43.694 -0.886 RESID 60 (D): H 7.353 7.353 7.905 -0.552 RESID 61 (D): HA 4.589 4.589 4.330 0.259 RESID 61 (D): CA 59.208 59.208 57.512 1.696 RESID 61 (D): CB 42.248 42.248 40.500 1.748 RESID 61 (D): H 8.815 8.815 8.594 0.221 RESID 62 (K): HA 4.097 4.097 4.175 -0.078 RESID 62 (K): CA 60.055 60.055 58.195 1.860 RESID 62 (K): CB 32.142 32.142 32.359 -0.217 RESID 62 (K): H 8.207 8.207 8.249 -0.042 RESID 63 (L): HA 4.212 4.212 4.323 -0.111 RESID 63 (L): CA 57.786 57.786 57.477 0.309 RESID 63 (L): CB 43.917 43.917 42.593 1.324 RESID 63 (L): H 9.540 9.540 7.626 1.914 RESID 64 (T): HA 4.240 4.240 4.014 0.226 RESID 64 (T): CA 67.679 67.679 65.034 2.644 RESID 64 (T): CB 68.510 68.510 68.332 0.179 RESID 64 (T): H 7.694 7.694 8.268 -0.574 RESID 65 (K): HA 3.685 3.685 3.972 -0.287 RESID 65 (K): CA 61.029 61.029 59.841 1.188 RESID 65 (K): CB 32.490 32.490 32.327 0.163 RESID 65 (K): H 8.611 8.611 7.629 0.982 RESID 66 (E): HA 4.056 4.056 4.196 -0.140 RESID 66 (E): CA 59.828 59.828 57.484 2.344 RESID 66 (E): CB 29.380 29.380 30.127 -0.747 RESID 66 (E): H 7.582 7.582 7.715 -0.133 RESID 67 (L): HA 4.041 4.041 4.174 -0.133 RESID 67 (L): CA 58.644 58.644 57.095 1.549 RESID 67 (L): CB 41.629 41.629 42.601 -0.972 RESID 67 (L): H 8.488 8.488 7.504 0.984 RESID 68 (I): HA 3.440 3.440 3.715 -0.275 RESID 68 (I): CA 65.421 65.421 64.916 0.505 RESID 68 (I): CB 37.573 37.573 37.460 0.113 RESID 68 (I): H 8.301 8.301 8.517 -0.216 RESID 69 (E): HA 4.051 4.051 4.207 -0.156 RESID 69 (E): H 8.322 8.322 7.987 0.335 RESID 70 (M): HA 4.058 4.058 4.367 -0.309 RESID 70 (M): CA 59.758 59.758 57.760 1.998 RESID 70 (M): CB 33.781 33.781 33.873 -0.092 RESID 70 (M): H 8.430 8.430 7.517 0.913 RESID 71 (V): HA 4.015 4.015 3.688 0.327 RESID 71 (V): CA 65.416 65.416 66.311 -0.895 RESID 71 (V): CB 30.979 30.979 31.682 -0.703 RESID 71 (V): H 8.478 8.478 7.284 1.194 RESID 72 (E): HA 4.522 4.522 4.518 0.004 RESID 72 (E): CA 60.104 60.104 56.061 4.043 RESID 72 (E): CB 28.779 28.779 28.272 0.507 RESID 72 (E): H 8.827 8.827 7.679 1.148 RESID 73 (K): HA 4.115 4.115 4.380 -0.265 RESID 73 (K): CA 58.927 58.927 57.488 1.439 RESID 73 (K): CB 32.395 32.395 34.059 -1.664 RESID 73 (K): H 7.682 7.682 7.683 -0.001 RESID 74 (K): HA 3.933 3.933 4.264 -0.331 RESID 74 (K): CA 58.415 58.415 57.535 0.880 RESID 74 (K): CB 31.427 31.427 32.321 -0.894 RESID 75 (F): HA 4.454 4.454 4.487 -0.033 RESID 75 (F): CA 58.593 58.593 56.442 2.151 RESID 75 (F): CB 39.159 39.159 38.261 0.898 RESID 75 (F): H 8.154 8.154 7.233 0.921 RESID 76 (Q): HA 3.974 3.974 3.940 0.034 RESID 76 (Q): CA 56.453 56.453 56.634 -0.181 RESID 76 (Q): CB 25.875 25.875 26.099 -0.224 RESID 76 (Q): H 7.800 7.800 8.256 -0.456 RESID 77 (K): HA 4.595 4.595 4.510 0.085 RESID 77 (K): CA 54.703 54.703 54.363 0.340 RESID 77 (K): CB 37.541 37.541 36.626 0.915 RESID 77 (K): H 7.535 7.535 8.154 -0.619 RESID 78 (R): HA 4.537 4.537 4.742 -0.205 RESID 78 (R): CA 54.332 54.332 54.255 0.077 RESID 78 (R): CB 31.710 31.710 31.803 -0.093 RESID 78 (R): H 8.130 8.130 8.318 -0.188 RESID 79 (V): HA 4.576 4.576 4.290 0.286 RESID 79 (V): CA 62.193 62.193 62.428 -0.235 RESID 79 (V): CB 31.410 31.410 32.002 -0.592 RESID 79 (V): H 10.202 10.202 9.144 1.058 RESID 80 (T): HA 4.620 4.620 4.505 0.116 RESID 80 (T): CA 62.470 62.470 60.596 1.874 RESID 80 (T): CB 69.248 69.248 70.053 -0.805 RESID 80 (T): H 9.041 9.041 8.525 0.516 RESID 81 (D): HA 5.798 5.798 5.144 0.654 RESID 81 (D): CA 53.264 53.264 54.437 -1.173 RESID 81 (D): CB 47.722 47.722 44.585 3.137 RESID 81 (D): H 7.238 7.238 7.664 -0.426 RESID 82 (V): HA 5.561 5.561 4.831 0.730 RESID 82 (V): CA 59.421 59.421 60.997 -1.576 RESID 82 (V): CB 36.410 36.410 34.103 2.307 RESID 82 (V): H 9.434 9.434 9.174 0.260 RESID 83 (I): HA 4.500 4.500 4.148 0.352 RESID 83 (I): CA 61.020 61.020 62.011 -0.991 RESID 83 (I): CB 40.807 40.807 37.876 2.931 RESID 83 (I): H 8.861 8.861 8.892 -0.031 RESID 84 (I): HA 5.056 5.056 4.456 0.600 RESID 84 (I): CA 58.350 58.350 59.031 -0.681 RESID 84 (I): CB 37.697 37.697 38.081 -0.384 RESID 84 (I): H 8.597 8.597 8.689 -0.092 RESID 85 (T): HA 4.411 4.411 4.290 0.121 RESID 85 (T): CA 64.165 64.165 63.587 0.578 RESID 85 (T): CB 70.032 70.032 70.034 -0.002 RESID 85 (T): H 11.087 11.087 8.733 2.354 RESID 86 (H): HA 4.750 4.750 5.191 -0.441 RESID 86 (H): CA 58.114 58.114 53.074 5.040 RESID 86 (H): CB 28.153 28.153 32.079 -3.926 RESID 86 (H): H 7.150 7.150 7.388 -0.238 RESID 87 (A): HA 4.341 4.341 4.150 0.191 RESID 87 (A): CA 51.532 51.532 51.703 -0.171 RESID 87 (A): CB 17.393 17.393 18.335 -0.942 RESID 87 (A): H 8.764 8.764 8.125 0.639 RESID 88 (H): HA 5.402 5.402 4.662 0.740 RESID 88 (H): CA 52.580 52.580 54.834 -2.254 RESID 88 (H): CB 35.447 35.447 33.888 1.559 RESID 88 (H): H 6.264 6.264 7.528 -1.264 RESID 89 (A): HA 3.649 3.649 4.189 -0.540 RESID 89 (A): CA 55.973 55.973 55.476 0.497 RESID 89 (A): CB 19.881 19.881 19.264 0.617 RESID 89 (A): H 8.945 8.945 8.748 0.197 RESID 90 (D): HA 2.403 2.403 4.168 -1.765 RESID 90 (D): CA 56.569 56.569 53.752 2.817 RESID 90 (D): CB 36.149 36.149 39.861 -3.712 RESID 90 (D): H 8.199 8.199 8.439 -0.240 RESID 91 (R): HA 3.885 3.885 4.316 -0.431 RESID 91 (R): CA 54.637 54.637 56.572 -1.935 RESID 91 (R): H 6.732 6.732 7.845 -1.113 RESID 92 (I): HA 3.953 3.953 4.596 -0.643 RESID 92 (I): CA 60.877 60.877 60.328 0.549 RESID 92 (I): CB 42.620 42.620 37.014 5.606 RESID 92 (I): H 7.824 7.824 8.369 -0.545 RESID 93 (G): CA 47.287 47.287 47.689 -0.402 RESID 93 (G): H 8.442 8.442 7.862 0.580 RESID 94 (G): CA 44.545 44.545 43.684 0.861 RESID 94 (G): H 7.261 7.261 7.898 -0.637 RESID 95 (I): HA 3.935 3.935 3.641 0.294 RESID 95 (I): CA 63.878 63.878 64.443 -0.565 RESID 95 (I): CB 38.268 38.268 38.394 -0.126 RESID 95 (I): H 8.182 8.182 8.342 -0.160 RESID 96 (K): HA 3.952 3.952 3.987 -0.035 RESID 96 (K): CA 61.362 61.362 60.286 1.076 RESID 96 (K): CB 31.499 31.499 31.980 -0.481 RESID 96 (K): H 9.288 9.288 8.465 0.823 RESID 97 (T): HA 3.855 3.855 4.012 -0.157 RESID 97 (T): CA 67.432 67.432 66.784 0.647 RESID 97 (T): CB 68.034 68.034 68.222 -0.188 RESID 97 (T): H 7.923 7.923 7.554 0.369 RESID 98 (L): HA 3.810 3.810 3.889 -0.079 RESID 98 (L): CA 58.135 58.135 58.155 -0.020 RESID 98 (L): CB 39.332 39.332 40.969 -1.637 RESID 98 (L): H 7.697 7.697 8.298 -0.601 RESID 99 (K): HA 4.114 4.114 4.245 -0.131 RESID 99 (K): CA 59.620 59.620 57.987 1.633 RESID 99 (K): CB 31.762 31.762 32.039 -0.277 RESID 99 (K): H 8.292 8.292 7.570 0.722 RESID 100 (E): HA 4.101 4.101 4.234 -0.133 RESID 100 (E): CA 59.229 59.229 58.247 0.982 RESID 100 (E): CB 29.644 29.644 29.937 -0.293 RESID 100 (E): H 8.499 8.499 7.837 0.662 RESID 101 (R): HA 4.427 4.427 4.308 0.119 RESID 101 (R): CA 55.717 55.717 57.296 -1.579 RESID 101 (R): CB 31.584 31.584 31.346 0.238 RESID 101 (R): H 7.511 7.511 8.469 -0.958 RESID 102 (G): CA 46.395 46.395 44.739 1.656 RESID 102 (G): H 7.886 7.886 7.872 0.014 RESID 103 (I): HA 3.601 3.601 3.917 -0.316 RESID 103 (I): CA 61.475 61.475 61.590 -0.115 RESID 103 (I): CB 38.442 38.442 38.380 0.062 RESID 103 (I): H 8.115 8.115 7.257 0.858 RESID 104 (K): HA 3.994 3.994 4.389 -0.395 RESID 104 (K): CA 57.243 57.243 54.493 2.750 RESID 104 (K): CB 33.070 33.070 33.401 -0.332 RESID 104 (K): H 7.444 7.444 8.403 -0.959 RESID 105 (A): HA 4.942 4.942 4.715 0.227 RESID 105 (A): CA 49.317 49.317 50.294 -0.976 RESID 105 (A): CB 17.978 17.978 18.927 -0.949 RESID 105 (A): H 8.639 8.639 8.708 -0.069 RESID 106 (H): HA 5.102 5.102 4.425 0.677 RESID 106 (H): CA 56.152 56.152 57.388 -1.236 RESID 106 (H): CB 29.570 29.570 30.372 -0.802 RESID 106 (H): H 9.346 9.346 8.052 1.294 RESID 107 (S): HA 4.987 4.987 4.732 0.255 RESID 107 (S): CA 58.507 58.507 57.249 1.258 RESID 107 (S): CB 67.160 67.160 65.065 2.095 RESID 107 (S): H 8.509 8.509 8.314 0.195 RESID 108 (T): HA 4.901 4.901 4.524 0.377 RESID 108 (T): CA 61.886 61.886 61.048 0.838 RESID 108 (T): CB 70.413 70.413 70.000 0.413 RESID 108 (T): H 10.128 10.128 8.289 1.839 RESID 109 (A): HA 4.157 4.157 3.967 0.190 RESID 109 (A): CA 55.979 55.979 55.490 0.489 RESID 109 (A): CB 17.745 17.745 18.411 -0.666 RESID 109 (A): H 9.041 9.041 8.832 0.209 RESID 110 (L): HA 4.234 4.234 4.099 0.135 RESID 110 (L): CA 57.791 57.791 57.762 0.029 RESID 110 (L): CB 40.935 40.935 41.731 -0.796 RESID 110 (L): H 8.208 8.208 7.766 0.442 RESID 111 (T): HA 4.068 4.068 4.123 -0.055 RESID 111 (T): CA 66.403 66.403 66.788 -0.385 RESID 111 (T): CB 67.638 67.638 68.477 -0.839 RESID 111 (T): H 8.137 8.137 7.808 0.329 RESID 112 (A): HA 3.849 3.849 4.287 -0.438 RESID 112 (A): CA 55.888 55.888 54.438 1.450 RESID 112 (A): CB 17.294 17.294 18.679 -1.385 RESID 112 (A): H 7.444 7.444 7.577 -0.133 RESID 113 (E): HA 4.088 4.088 4.053 0.035 RESID 113 (E): CA 59.386 59.386 59.548 -0.162 RESID 113 (E): CB 29.692 29.692 29.357 0.335 RESID 113 (E): H 7.997 7.997 7.565 0.432 RESID 114 (L): HA 4.086 4.086 4.166 -0.080 RESID 114 (L): CA 57.653 57.653 56.550 1.103 RESID 114 (L): CB 41.014 41.014 41.786 -0.772 RESID 114 (L): H 8.540 8.540 7.741 0.799 RESID 115 (A): HA 4.095 4.095 4.125 -0.030 RESID 115 (A): CA 56.243 56.243 55.316 0.928 RESID 115 (A): CB 18.388 18.388 18.252 0.136 RESID 115 (A): H 8.820 8.820 7.589 1.231 RESID 116 (K): HA 4.372 4.372 4.056 0.316 RESID 116 (K): CA 59.279 59.279 58.785 0.494 RESID 116 (K): CB 32.241 32.241 31.708 0.533 RESID 116 (K): H 7.623 7.623 7.758 -0.135 RESID 117 (K): CB 32.613 32.613 32.386 0.227 RESID 117 (K): H 8.085 8.085 7.611 0.474 RESID 118 (N): HA 4.912 4.912 4.739 0.173 RESID 118 (N): CA 53.232 53.232 54.098 -0.866 RESID 118 (N): CB 39.311 39.311 40.407 -1.096 RESID 118 (N): H 8.077 8.077 8.247 -0.170 RESID 119 (G): CA 45.904 45.904 44.732 1.172 RESID 119 (G): H 7.781 7.781 7.789 -0.008 RESID 120 (Y): HA 4.833 4.833 4.313 0.520 RESID 120 (Y): CA 57.608 57.608 59.048 -1.440 RESID 120 (Y): CB 40.496 40.496 38.847 1.649 RESID 120 (Y): H 8.299 8.299 7.236 1.063 RESID 121 (E): HA 4.155 4.155 4.367 -0.212 RESID 121 (E): CA 57.018 57.018 56.619 0.399 RESID 121 (E): CB 30.259 30.259 29.969 0.290 RESID 121 (E): H 8.003 8.003 8.822 -0.819 RESID 122 (E): HA 4.397 4.397 4.123 0.274 RESID 122 (E): CA 55.238 55.238 56.499 -1.261 RESID 122 (E): CB 31.703 31.703 29.449 2.254 RESID 122 (E): H 8.268 8.268 8.180 0.088 RESID 123 (P): HA 4.756 4.756 4.454 0.302 RESID 123 (P): CA 61.664 61.664 62.329 -0.665 RESID 123 (P): CB 30.926 30.926 32.472 -1.546 RESID 124 (L): HA 4.005 4.005 4.073 -0.068 RESID 124 (L): CA 57.828 57.828 56.364 1.464 RESID 124 (L): CB 44.024 44.024 41.413 2.611 RESID 124 (L): H 8.829 8.829 8.334 0.495 RESID 125 (G): CA 47.138 47.138 45.669 1.470 RESID 125 (G): H 7.413 7.413 7.914 -0.501 RESID 126 (D): HA 4.473 4.473 4.771 -0.298 RESID 126 (D): CA 54.331 54.331 53.775 0.556 RESID 126 (D): CB 40.297 40.297 41.914 -1.617 RESID 126 (D): H 9.772 9.772 8.053 1.719 RESID 127 (L): HA 4.411 4.411 4.651 -0.240 RESID 127 (L): CA 54.710 54.710 53.458 1.252 RESID 127 (L): CB 41.142 41.142 46.017 -4.875 RESID 127 (L): H 8.521 8.521 7.673 0.848 RESID 128 (Q): HA 4.537 4.537 4.556 -0.019 RESID 128 (Q): CA 54.371 54.371 55.480 -1.109 RESID 128 (Q): CB 29.681 29.681 30.101 -0.419 RESID 128 (Q): H 7.960 7.960 8.187 -0.227 RESID 129 (T): HA 4.434 4.434 4.073 0.361 RESID 129 (T): CA 68.716 68.716 65.679 3.037 RESID 129 (T): CB 67.501 67.501 68.852 -1.351 RESID 129 (T): H 8.444 8.444 8.238 0.206 RESID 130 (V): HA 5.152 5.152 4.505 0.647 RESID 130 (V): CA 62.024 62.024 60.645 1.379 RESID 130 (V): CB 34.541 34.541 35.137 -0.596 RESID 130 (V): H 7.549 7.549 7.441 0.108 RESID 131 (T): HA 4.720 4.720 4.533 0.187 RESID 131 (T): CA 62.271 62.271 61.535 0.737 RESID 131 (T): CB 71.331 71.331 71.052 0.279 RESID 131 (T): H 8.691 8.691 8.545 0.146 RESID 132 (N): HA 5.409 5.409 4.839 0.570 RESID 132 (N): CA 53.605 53.605 53.885 -0.280 RESID 132 (N): CB 40.850 40.850 38.285 2.564 RESID 132 (N): H 9.008 9.008 8.623 0.385 RESID 133 (L): HA 4.521 4.521 4.380 0.141 RESID 133 (L): CA 53.672 53.672 54.111 -0.438 RESID 133 (L): CB 45.607 45.607 42.997 2.610 RESID 133 (L): H 9.245 9.245 8.277 0.968 RESID 134 (K): HA 4.817 4.817 4.692 0.125 RESID 134 (K): CA 55.520 55.520 54.709 0.811 RESID 134 (K): CB 34.943 34.943 34.935 0.008 RESID 134 (K): H 8.057 8.057 7.465 0.592 RESID 135 (F): HA 4.830 4.830 4.809 0.021 RESID 135 (F): CA 55.512 55.512 56.078 -0.565 RESID 135 (F): CB 41.064 41.064 41.889 -0.825 RESID 135 (F): H 8.730 8.730 8.255 0.475 RESID 136 (G): CA 47.668 47.668 45.948 1.720 RESID 136 (G): H 8.873 8.873 8.785 0.088 RESID 137 (N): HA 4.731 4.731 4.347 0.384 RESID 137 (N): CA 53.394 53.394 54.265 -0.871 RESID 137 (N): CB 38.485 38.485 36.982 1.503 RESID 138 (M): HA 5.130 5.130 4.878 0.253 RESID 138 (M): CA 55.040 55.040 55.241 -0.201 RESID 138 (M): CB 34.025 34.025 37.107 -3.082 RESID 138 (M): H 8.306 8.306 7.704 0.602 RESID 139 (K): HA 4.787 4.787 4.690 0.097 RESID 139 (K): CA 55.971 55.971 55.377 0.594 RESID 139 (K): CB 34.958 34.958 34.175 0.783 RESID 139 (K): H 7.939 7.939 8.486 -0.547 RESID 140 (V): HA 4.675 4.675 4.759 -0.084 RESID 140 (V): CA 61.263 61.263 60.086 1.177 RESID 140 (V): CB 36.626 36.626 36.194 0.432 RESID 140 (V): H 8.674 8.674 8.791 -0.117 RESID 141 (E): HA 5.821 5.821 5.129 0.692 RESID 141 (E): CA 54.295 54.295 55.551 -1.256 RESID 141 (E): CB 34.236 34.236 33.654 0.582 RESID 141 (E): H 9.576 9.576 9.367 0.209 RESID 142 (T): HA 5.450 5.450 4.848 0.602 RESID 142 (T): CA 60.561 60.561 62.547 -1.986 RESID 142 (T): CB 68.968 68.968 70.146 -1.178 RESID 142 (T): H 9.592 9.592 8.449 1.143 RESID 143 (F): HA 6.000 6.000 4.955 1.045 RESID 143 (F): CA 54.743 54.743 58.130 -3.386 RESID 143 (F): CB 42.998 42.998 43.030 -0.032 RESID 144 (Y): HA 5.283 5.283 4.914 0.369 RESID 144 (Y): CA 53.337 53.337 53.767 -0.430 RESID 144 (Y): CB 38.585 38.585 39.744 -1.159 RESID 144 (Y): H 8.788 8.788 7.558 1.230 RESID 145 (P): HA 3.729 3.729 4.203 -0.474 RESID 145 (P): CA 62.473 62.473 63.451 -0.978 RESID 145 (P): CB 32.527 32.527 32.663 -0.136 RESID 146 (G): CA 43.399 43.399 44.225 -0.826 RESID 147 (K): HA 4.061 4.061 4.292 -0.231 RESID 147 (K): CA 56.102 56.102 55.896 0.206 RESID 147 (K): CB 34.099 34.099 32.050 2.050 RESID 147 (K): H 7.881 7.881 8.073 -0.192 RESID 148 (G): CA 47.594 47.594 45.151 2.443 RESID 148 (G): H 7.956 7.956 7.694 0.262 RESID 149 (H): HA 3.122 3.122 3.730 -0.608 RESID 149 (H): CA 58.862 58.862 57.843 1.019 RESID 149 (H): CB 27.259 27.259 29.741 -2.482 RESID 149 (H): H 6.821 6.821 8.018 -1.198 RESID 150 (T): HA 4.674 4.674 4.701 -0.027 RESID 150 (T): CA 59.460 59.460 59.199 0.261 RESID 150 (T): CB 73.184 73.184 72.305 0.879 RESID 150 (T): H 7.367 7.367 6.983 0.384 RESID 151 (E): HA 3.532 3.532 4.029 -0.497 RESID 151 (E): CA 58.200 58.200 59.140 -0.940 RESID 151 (E): CB 30.725 30.725 30.035 0.690 RESID 151 (E): H 9.712 9.712 9.076 0.636 RESID 152 (D): HA 4.497 4.497 4.775 -0.278 RESID 152 (D): CA 53.742 53.742 51.630 2.112 RESID 152 (D): CB 41.849 41.849 39.556 2.292 RESID 152 (D): H 9.462 9.462 7.992 1.470 RESID 153 (N): HA 4.769 4.769 5.006 -0.237 RESID 153 (N): CA 54.234 54.234 52.802 1.432 RESID 153 (N): CB 39.357 39.357 40.841 -1.484 RESID 153 (N): H 6.492 6.492 7.662 -1.170 RESID 154 (I): HA 5.415 5.415 4.541 0.874 RESID 154 (I): CA 59.877 59.877 59.340 0.537 RESID 154 (I): CB 42.210 42.210 42.076 0.134 RESID 154 (I): H 8.511 8.511 7.994 0.517 RESID 155 (V): HA 5.157 5.157 4.671 0.486 RESID 155 (V): CA 58.866 58.866 59.414 -0.548 RESID 155 (V): CB 33.792 33.792 34.867 -1.075 RESID 155 (V): H 9.101 9.101 8.770 0.331 RESID 156 (V): HA 5.124 5.124 4.370 0.754 RESID 156 (V): CA 60.974 60.974 61.765 -0.791 RESID 156 (V): CB 34.934 34.934 33.334 1.600 RESID 156 (V): H 8.085 8.085 7.890 0.195 RESID 157 (W): HA 5.583 5.583 4.981 0.602 RESID 157 (W): CA 54.349 54.349 55.178 -0.829 RESID 157 (W): CB 34.325 34.325 33.800 0.525 RESID 157 (W): H 10.217 10.217 9.337 0.880 RESID 158 (L): HA 5.203 5.203 4.748 0.455 RESID 158 (L): CA 50.440 50.440 51.280 -0.840 RESID 158 (L): CB 41.222 41.222 42.852 -1.630 RESID 158 (L): H 8.041 8.041 6.852 1.189 RESID 159 (P): HA 3.721 3.721 4.337 -0.616 RESID 159 (P): CA 64.052 64.052 63.584 0.468 RESID 159 (P): CB 32.708 32.708 30.330 2.378 RESID 160 (Q): HA 3.956 3.956 4.067 -0.111 RESID 160 (Q): CA 57.278 57.278 56.527 0.751 RESID 160 (Q): CB 28.404 28.404 30.579 -2.175 RESID 160 (Q): H 8.853 8.853 8.249 0.604 RESID 161 (Y): HA 4.709 4.709 4.560 0.149 RESID 161 (Y): CA 56.464 56.464 58.202 -1.738 RESID 161 (Y): CB 42.225 42.225 39.593 2.632 RESID 162 (N): HA 3.363 3.363 3.648 -0.285 RESID 162 (N): CA 54.803 54.803 54.098 0.705 RESID 162 (N): CB 35.926 35.926 36.697 -0.771 RESID 162 (N): H 7.555 7.555 7.914 -0.359 RESID 163 (I): HA 4.561 4.561 4.256 0.305 RESID 163 (I): CA 60.430 60.430 60.704 -0.274 RESID 163 (I): CB 41.735 41.735 38.309 3.426 RESID 163 (I): H 6.216 6.216 7.462 -1.246 RESID 164 (L): HA 5.357 5.357 5.021 0.336 RESID 164 (L): CA 52.736 52.736 53.484 -0.748 RESID 164 (L): CB 46.315 46.315 43.933 2.382 RESID 164 (L): H 8.933 8.933 8.058 0.875 RESID 165 (V): HA 4.299 4.299 4.682 -0.383 RESID 165 (V): CA 62.192 62.192 61.125 1.067 RESID 165 (V): CB 30.301 30.301 31.067 -0.766 RESID 165 (V): H 10.434 10.434 9.060 1.374 RESID 166 (G): CA 45.835 45.835 46.194 -0.359 RESID 166 (G): H 8.808 8.808 8.870 -0.062 RESID 167 (G): CA 45.287 45.287 44.864 0.423 RESID 167 (G): H 7.777 7.777 7.603 0.174 RESID 168 (C): HA 4.461 4.461 4.345 0.117 RESID 168 (C): CA 63.031 63.031 60.869 2.162 RESID 168 (C): CB 29.612 29.612 26.212 3.401 RESID 168 (C): H 8.204 8.204 8.563 -0.359 RESID 169 (L): HA 3.972 3.972 4.544 -0.572 RESID 169 (L): CA 56.335 56.335 58.042 -1.707 RESID 169 (L): CB 44.130 44.130 42.502 1.628 RESID 169 (L): H 6.680 6.680 7.997 -1.317 RESID 170 (V): HA 4.419 4.419 4.176 0.243 RESID 170 (V): CA 61.204 61.204 61.369 -0.165 RESID 170 (V): CB 34.117 34.117 31.916 2.201 RESID 170 (V): H 7.781 7.781 7.523 0.258 RESID 171 (K): HA 4.781 4.781 4.619 0.162 RESID 171 (K): CA 52.404 52.404 54.818 -2.414 RESID 171 (K): CB 32.301 32.301 34.862 -2.561 RESID 171 (K): H 8.488 8.488 7.775 0.713 RESID 172 (S): HA 4.594 4.594 4.454 0.140 RESID 172 (S): CA 57.699 57.699 58.206 -0.507 RESID 172 (S): CB 64.263 64.263 64.048 0.215 RESID 172 (S): H 8.473 8.473 8.879 -0.406 RESID 173 (T): HA 3.100 3.100 3.638 -0.538 RESID 173 (T): CA 64.804 64.804 65.537 -0.733 RESID 173 (T): CB 68.111 68.111 68.442 -0.331 RESID 173 (T): H 8.275 8.275 8.728 -0.453 RESID 174 (S): HA 4.345 4.345 4.162 0.183 RESID 174 (S): CA 58.978 58.978 59.077 -0.099 RESID 174 (S): CB 63.409 63.409 63.334 0.075 RESID 174 (S): H 7.970 7.970 8.079 -0.109 RESID 175 (A): HA 4.539 4.539 4.301 0.238 RESID 175 (A): CA 52.727 52.727 53.229 -0.502 RESID 175 (A): CB 19.661 19.661 19.920 -0.259 RESID 175 (A): H 7.814 7.814 7.226 0.588 RESID 176 (K): HA 4.610 4.610 4.478 0.132 RESID 176 (K): CA 55.117 55.117 57.561 -2.444 RESID 176 (K): CB 33.117 33.117 33.840 -0.723 RESID 176 (K): H 8.914 8.914 8.676 0.238 RESID 177 (D): HA 4.690 4.690 4.669 0.021 RESID 177 (D): CA 52.828 52.828 52.743 0.085 RESID 177 (D): CB 42.912 42.912 43.233 -0.320 RESID 177 (D): H 7.867 7.867 7.646 0.221 RESID 178 (L): HA 4.029 4.029 4.167 -0.138 RESID 178 (L): CA 55.498 55.498 56.190 -0.692 RESID 178 (L): CB 42.242 42.242 42.412 -0.170 RESID 178 (L): H 8.333 8.333 8.449 -0.116 RESID 179 (G): CA 45.294 45.294 44.325 0.969 RESID 179 (G): H 8.715 8.715 7.679 1.036 RESID 180 (N): HA 4.676 4.676 4.654 0.022 RESID 180 (N): CA 53.729 53.729 53.461 0.268 RESID 180 (N): CB 38.246 38.246 39.138 -0.892 RESID 180 (N): H 8.855 8.855 8.513 0.342 RESID 181 (V): HA 4.751 4.751 4.575 0.176 RESID 181 (V): CA 60.486 60.486 61.098 -0.612 RESID 181 (V): CB 31.566 31.566 31.911 -0.345 RESID 181 (V): H 8.524 8.524 8.145 0.379 RESID 182 (A): HA 4.154 4.154 4.117 0.037 RESID 182 (A): CA 55.955 55.955 54.646 1.309 RESID 182 (A): CB 18.480 18.480 18.620 -0.140 RESID 182 (A): H 8.189 8.189 8.242 -0.053 RESID 183 (D): HA 4.920 4.920 4.637 0.283 RESID 183 (D): CA 52.898 52.898 53.409 -0.511 RESID 183 (D): CB 41.451 41.451 39.735 1.716 RESID 183 (D): H 8.082 8.082 8.319 -0.237 RESID 184 (A): HA 4.419 4.419 4.434 -0.015 RESID 184 (A): CA 51.222 51.222 50.739 0.483 RESID 184 (A): CB 22.332 22.332 22.139 0.193 RESID 184 (A): H 7.058 7.058 7.238 -0.180 RESID 185 (Y): HA 4.646 4.646 4.752 -0.106 RESID 185 (Y): CA 56.712 56.712 57.313 -0.601 RESID 185 (Y): CB 38.371 38.371 37.755 0.616 RESID 185 (Y): H 8.844 8.844 8.897 -0.053 RESID 186 (V): HA 4.120 4.120 4.081 0.039 RESID 186 (V): CA 67.234 67.234 65.109 2.125 RESID 186 (V): CB 31.720 31.720 31.663 0.057 RESID 186 (V): H 8.626 8.626 8.531 0.095 RESID 187 (N): HA 4.801 4.801 4.661 0.140 RESID 187 (N): CA 55.707 55.707 55.905 -0.198 RESID 187 (N): CB 38.024 38.024 38.799 -0.775 RESID 187 (N): H 8.887 8.887 8.659 0.228 RESID 188 (E): HA 4.505 4.505 4.396 0.109 RESID 188 (E): CA 58.127 58.127 58.083 0.044 RESID 188 (E): CB 31.015 31.015 29.704 1.311 RESID 188 (E): H 7.957 7.957 7.532 0.425 RESID 189 (W): HA 4.712 4.712 4.410 0.302 RESID 189 (W): CA 59.561 59.561 61.160 -1.599 RESID 189 (W): CB 30.777 30.777 29.349 1.428 RESID 189 (W): H 8.065 8.065 8.776 -0.711 RESID 190 (S): HA 4.021 4.021 4.107 -0.086 RESID 190 (S): CA 62.020 62.020 61.753 0.267 RESID 190 (S): CB 62.016 62.016 62.707 -0.691 RESID 190 (S): H 8.468 8.468 8.528 -0.060 RESID 191 (T): HA 4.035 4.035 4.182 -0.147 RESID 191 (T): CA 66.332 66.332 66.249 0.083 RESID 191 (T): CB 68.522 68.522 68.668 -0.146 RESID 191 (T): H 7.580 7.580 7.678 -0.098 RESID 192 (S): HA 4.247 4.247 4.140 0.107 RESID 192 (S): CA 62.217 62.217 62.276 -0.059 RESID 192 (S): CB 62.028 62.028 62.739 -0.711 RESID 192 (S): H 8.616 8.616 8.070 0.546 RESID 193 (I): HA 3.753 3.753 3.817 -0.064 RESID 193 (I): CA 64.397 64.397 64.296 0.102 RESID 193 (I): CB 35.777 35.777 36.932 -1.155 RESID 193 (I): H 8.172 8.172 8.395 -0.223 RESID 194 (E): HA 4.063 4.063 4.019 0.044 RESID 194 (E): CA 60.461 60.461 59.477 0.984 RESID 194 (E): CB 29.036 29.036 29.230 -0.194 RESID 194 (E): H 8.673 8.673 7.939 0.734 RESID 195 (N): HA 4.562 4.562 4.644 -0.082 RESID 195 (N): CA 55.659 55.659 56.014 -0.355 RESID 195 (N): CB 37.410 37.410 39.100 -1.690 RESID 195 (N): H 8.692 8.692 7.966 0.726 RESID 196 (V): HA 3.603 3.603 3.647 -0.044 RESID 196 (V): CA 67.544 67.544 66.730 0.814 RESID 196 (V): CB 31.517 31.517 31.946 -0.429 RESID 196 (V): H 7.775 7.775 7.960 -0.184 RESID 197 (L): HA 4.012 4.012 4.397 -0.385 RESID 197 (L): CA 57.450 57.450 57.443 0.007 RESID 197 (L): CB 42.363 42.363 41.256 1.107 RESID 197 (L): H 8.167 8.167 8.071 0.096 RESID 198 (K): HA 3.963 3.963 4.037 -0.074 RESID 198 (K): CA 58.050 58.050 58.207 -0.157 RESID 198 (K): CB 33.234 33.234 32.318 0.916 RESID 198 (K): H 8.043 8.043 7.382 0.661 RESID 199 (R): HA 3.622 3.622 3.652 -0.030 RESID 199 (R): CA 58.625 58.625 56.953 1.672 RESID 199 (R): CB 30.507 30.507 29.556 0.951 RESID 199 (R): H 7.119 7.119 7.466 -0.347 RESID 200 (Y): HA 4.439 4.439 4.357 0.082 RESID 200 (Y): CA 54.859 54.859 56.973 -2.114 RESID 200 (Y): CB 36.695 36.695 38.967 -2.272 RESID 200 (Y): H 7.276 7.276 7.157 0.119 RESID 201 (R): HA 4.269 4.269 4.546 -0.277 RESID 201 (R): CA 57.139 57.139 56.228 0.911 RESID 201 (R): CB 30.719 30.719 30.471 0.248 RESID 201 (R): H 7.878 7.878 8.575 -0.697 RESID 202 (N): HA 4.990 4.990 4.833 0.157 RESID 202 (N): CA 52.524 52.524 52.953 -0.429 RESID 202 (N): CB 38.719 38.719 39.726 -1.007 RESID 202 (N): H 8.543 8.543 8.194 0.349 RESID 203 (I): HA 4.105 4.105 4.322 -0.217 RESID 203 (I): CA 62.847 62.847 63.379 -0.532 RESID 203 (I): CB 41.096 41.096 38.200 2.897 RESID 203 (I): H 8.291 8.291 7.988 0.303 RESID 204 (N): HA 5.132 5.132 4.760 0.372 RESID 204 (N): CA 54.513 54.513 53.459 1.054 RESID 204 (N): CB 39.761 39.761 41.535 -1.774 RESID 204 (N): H 9.450 9.450 8.968 0.482 RESID 205 (A): HA 5.051 5.051 4.728 0.323 RESID 205 (A): CA 51.456 51.456 51.807 -0.351 RESID 205 (A): CB 21.904 21.904 21.189 0.715 RESID 205 (A): H 7.439 7.439 7.539 -0.100 RESID 206 (V): HA 5.302 5.302 4.901 0.401 RESID 206 (V): CA 60.200 60.200 61.597 -1.397 RESID 206 (V): CB 34.559 34.559 33.481 1.078 RESID 206 (V): H 8.728 8.728 8.453 0.275 RESID 207 (V): HA 4.630 4.630 4.423 0.207 RESID 207 (V): CA 58.369 58.369 58.370 -0.001 RESID 207 (V): CB 33.700 33.700 31.371 2.329 RESID 207 (V): H 9.038 9.038 8.530 0.507 RESID 208 (P): HA 4.827 4.827 4.861 -0.034 RESID 208 (P): CA 62.077 62.077 62.668 -0.591 RESID 208 (P): CB 32.734 32.734 32.904 -0.170 RESID 209 (G): CA 47.753 47.753 45.511 2.242 RESID 209 (G): H 7.352 7.352 8.302 -0.950 RESID 210 (H): HA 4.493 4.493 5.015 -0.522 RESID 210 (H): CA 55.379 55.379 55.022 0.357 RESID 210 (H): CB 31.233 31.233 30.367 0.866 RESID 210 (H): H 7.733 7.733 7.989 -0.256 RESID 211 (G): CA 43.749 43.749 46.157 -2.408 RESID 211 (G): H 9.424 9.424 8.520 0.904 RESID 212 (E): HA 4.250 4.250 4.411 -0.161 RESID 212 (E): CA 57.154 57.154 54.806 2.349 RESID 212 (E): CB 30.286 30.286 31.605 -1.319 RESID 212 (E): H 8.347 8.347 7.901 0.446 RESID 213 (V): HA 3.943 3.943 4.214 -0.271 RESID 213 (V): CA 64.058 64.058 63.008 1.050 RESID 213 (V): CB 32.179 32.179 31.974 0.205 RESID 213 (V): H 8.389 8.389 8.552 -0.163 RESID 214 (G): CA 45.688 45.688 45.609 0.079 RESID 214 (G): H 8.226 8.226 9.060 -0.834 RESID 215 (D): HA 4.913 4.913 4.751 0.162 RESID 215 (D): CA 52.726 52.726 53.087 -0.361 RESID 215 (D): CB 41.601 41.601 42.582 -0.981 RESID 215 (D): H 8.448 8.448 7.505 0.943 RESID 216 (K): HA 3.996 3.996 4.121 -0.125 RESID 216 (K): CA 59.964 59.964 58.656 1.308 RESID 216 (K): CB 32.526 32.526 32.344 0.182 RESID 216 (K): H 8.721 8.721 8.808 -0.087 RESID 217 (G): CA 47.213 47.213 46.964 0.249 RESID 217 (G): H 9.322 9.322 8.429 0.893 RESID 218 (L): HA 4.324 4.324 3.936 0.388 RESID 218 (L): CA 59.510 59.510 57.663 1.847 RESID 218 (L): CB 41.443 41.443 41.588 -0.145 RESID 218 (L): H 8.558 8.558 7.948 0.610 RESID 219 (L): HA 4.090 4.090 4.059 0.032 RESID 219 (L): CA 59.777 59.777 58.284 1.493 RESID 219 (L): CB 40.352 40.352 41.429 -1.077 RESID 219 (L): H 8.046 8.046 7.549 0.497 RESID 220 (L): HA 4.113 4.113 3.934 0.179 RESID 220 (L): CA 57.987 57.987 57.742 0.245 RESID 220 (L): CB 40.157 40.157 41.392 -1.235 RESID 220 (L): H 7.055 7.055 7.180 -0.125 RESID 221 (H): HA 4.519 4.519 4.261 0.258 RESID 221 (H): CA 58.962 58.962 59.535 -0.573 RESID 221 (H): CB 30.178 30.178 30.057 0.121 RESID 221 (H): H 8.837 8.837 8.532 0.305 RESID 222 (T): HA 4.479 4.479 3.669 0.810 RESID 222 (T): CA 68.781 68.781 67.311 1.470 RESID 222 (T): CB 68.705 68.705 68.670 0.035 RESID 222 (T): H 7.730 7.730 8.345 -0.615 RESID 223 (L): HA 3.943 3.943 3.752 0.191 RESID 223 (L): CA 58.362 58.362 58.294 0.068 RESID 223 (L): CB 41.393 41.393 41.252 0.141 RESID 223 (L): H 7.548 7.548 7.452 0.096 RESID 224 (D): HA 4.376 4.376 4.333 0.043 RESID 224 (D): CA 57.584 57.584 56.900 0.684 RESID 224 (D): CB 40.297 40.297 40.408 -0.111 RESID 224 (D): H 7.728 7.728 7.509 0.219 RESID 225 (L): HA 3.987 3.987 3.985 0.002 RESID 225 (L): CA 56.306 56.306 56.509 -0.203 RESID 225 (L): CB 42.213 42.213 41.873 0.340 RESID 225 (L): H 7.474 7.474 7.246 0.228 RESID 226 (L): HA 4.044 4.044 4.168 -0.124 RESID 226 (L): CA 55.298 55.298 56.028 -0.730 RESID 226 (L): CB 43.788 43.788 42.248 1.540 RESID 226 (L): H 7.090 7.090 7.247 -0.157 N HA C CA CB H RESID 4 (V): ----- -0.038 ----- -0.445 ----- 0.060 RESID 5 (E): ----- 0.237 ----- -1.511 1.343 ----- RESID 6 (K): ----- -0.246 ----- 0.664 -1.853 0.252 RESID 7 (T): ----- -0.508 ----- 2.173 -1.256 0.134 RESID 8 (V): ----- 1.243 ----- -1.653 2.952 -0.311 RESID 9 (I): ----- 0.119 ----- 0.550 1.562 0.928 RESID 10 (K): ----- 0.642 ----- -0.183 0.810 0.396 RESID 11 (N): ----- 0.079 ----- -1.489 -2.801 -0.080 RESID 12 (E): ----- 0.016 ----- 1.095 0.255 -0.074 RESID 13 (T): ----- 0.021 ----- -1.039 -0.169 -0.531 RESID 14 (G): ----- ----- ----- 1.139 ----- -0.281 RESID 15 (T): ----- 0.138 ----- -2.087 0.692 0.289 RESID 16 (I): ----- 0.066 ----- 1.661 -0.024 0.073 RESID 17 (S): ----- 0.353 ----- -1.647 0.857 0.811 RESID 18 (I): ----- 0.757 ----- 0.097 -1.707 0.514 RESID 19 (S): ----- 1.306 ----- -1.107 0.410 0.772 RESID 20 (Q): ----- 0.751 ----- 2.397 0.908 0.314 RESID 21 (L): ----- 0.183 ----- 1.165 -0.125 0.280 RESID 22 (N): ----- -0.343 ----- 0.172 -1.633 0.335 RESID 23 (K): ----- -0.087 ----- 0.983 -0.242 ----- RESID 24 (N): ----- 0.299 ----- 1.984 1.800 0.051 RESID 25 (V): ----- 0.343 ----- 0.464 0.133 0.652 RESID 26 (W): ----- -0.004 ----- -0.122 -2.748 0.316 RESID 27 (V): ----- 0.206 ----- 1.241 1.173 1.201 RESID 28 (H): ----- 0.295 ----- 0.066 1.166 -0.062 RESID 29 (T): ----- 1.007 ----- -0.246 1.637 0.630 RESID 30 (E): ----- 0.348 ----- 1.202 ----- 0.319 RESID 31 (L): ----- -0.353 ----- -0.593 -3.263 0.620 RESID 32 (G): ----- ----- ----- -0.303 ----- -0.274 RESID 33 (S): ----- -0.070 ----- 0.036 -1.498 -0.660 RESID 34 (F): ----- 0.034 ----- -0.207 1.619 0.260 RESID 35 (N): ----- -0.251 ----- 0.672 -1.102 ----- RESID 36 (G): ----- ----- ----- 0.179 ----- 0.346 RESID 37 (E): ----- 0.132 ----- -0.085 0.693 -0.044 RESID 38 (A): ----- -0.285 ----- 0.691 -1.967 -0.090 RESID 39 (V): ----- 0.103 ----- 0.544 -0.558 -0.469 RESID 40 (P): ----- 0.411 ----- -0.353 -0.647 ----- RESID 41 (S): ----- -0.046 ----- 1.321 0.225 0.390 RESID 42 (N): ----- 1.601 ----- -2.131 3.681 -0.073 RESID 43 (G): ----- ----- ----- -0.692 ----- 0.620 RESID 44 (L): ----- 0.693 ----- -2.122 2.580 1.072 RESID 45 (V): ----- -0.632 ----- 1.587 -1.351 1.060 RESID 46 (L): ----- 0.191 ----- -0.163 -1.205 0.777 RESID 47 (N): ----- 0.145 ----- 0.839 0.860 0.808 RESID 48 (T): ----- 0.948 ----- -2.316 2.443 0.068 RESID 49 (S): ----- -0.290 ----- 2.237 0.291 ----- RESID 50 (K): ----- 0.264 ----- -0.826 -0.256 0.915 RESID 51 (G): ----- ----- ----- 0.100 ----- -0.341 RESID 52 (L): ----- 0.663 ----- -1.879 1.551 1.008 RESID 53 (V): ----- 0.184 ----- -1.118 -0.622 0.812 RESID 54 (L): ----- 0.519 ----- -0.696 -0.126 -0.480 RESID 55 (V): ----- 0.500 ----- -0.325 -0.710 0.587 RESID 56 (D): ----- -0.008 ----- 5.477 0.008 1.649 RESID 57 (S): ----- -0.032 ----- -4.231 2.066 0.198 RESID 58 (S): ----- -0.475 ----- -0.847 -0.609 -0.843 RESID 59 (W): ----- -0.552 ----- -1.655 0.936 -1.352 RESID 60 (D): ----- -0.499 ----- -1.222 -0.886 -0.552 RESID 61 (D): ----- 0.259 ----- 1.696 1.748 0.221 RESID 62 (K): ----- -0.078 ----- 1.860 -0.217 -0.042 RESID 63 (L): ----- -0.111 ----- 0.309 1.324 1.914 RESID 64 (T): ----- 0.226 ----- 2.644 0.179 -0.574 RESID 65 (K): ----- -0.287 ----- 1.188 0.163 0.982 RESID 66 (E): ----- -0.140 ----- 2.344 -0.747 -0.133 RESID 67 (L): ----- -0.133 ----- 1.549 -0.972 0.984 RESID 68 (I): ----- -0.275 ----- 0.505 0.113 -0.216 RESID 69 (E): ----- -0.156 ----- ----- ----- 0.335 RESID 70 (M): ----- -0.309 ----- 1.998 -0.092 0.913 RESID 71 (V): ----- 0.327 ----- -0.895 -0.703 1.194 RESID 72 (E): ----- 0.004 ----- 4.043 0.507 1.148 RESID 73 (K): ----- -0.265 ----- 1.439 -1.664 -0.001 RESID 74 (K): ----- -0.331 ----- 0.880 -0.894 ----- RESID 75 (F): ----- -0.033 ----- 2.151 0.898 0.921 RESID 76 (Q): ----- 0.034 ----- -0.181 -0.224 -0.456 RESID 77 (K): ----- 0.085 ----- 0.340 0.915 -0.619 RESID 78 (R): ----- -0.205 ----- 0.077 -0.093 -0.188 RESID 79 (V): ----- 0.286 ----- -0.235 -0.592 1.058 RESID 80 (T): ----- 0.116 ----- 1.874 -0.805 0.516 RESID 81 (D): ----- 0.654 ----- -1.173 3.137 -0.426 RESID 82 (V): ----- 0.730 ----- -1.576 2.307 0.260 RESID 83 (I): ----- 0.352 ----- -0.991 2.931 -0.031 RESID 84 (I): ----- 0.600 ----- -0.681 -0.384 -0.092 RESID 85 (T): ----- 0.121 ----- 0.578 -0.002 2.354 RESID 86 (H): ----- -0.441 ----- 5.040 -3.926 -0.238 RESID 87 (A): ----- 0.191 ----- -0.171 -0.942 0.639 RESID 88 (H): ----- 0.740 ----- -2.254 1.559 -1.264 RESID 89 (A): ----- -0.540 ----- 0.497 0.617 0.197 RESID 90 (D): ----- -1.765 ----- 2.817 -3.712 -0.240 RESID 91 (R): ----- -0.431 ----- -1.935 ----- -1.113 RESID 92 (I): ----- -0.643 ----- 0.549 5.606 -0.545 RESID 93 (G): ----- ----- ----- -0.402 ----- 0.580 RESID 94 (G): ----- ----- ----- 0.861 ----- -0.637 RESID 95 (I): ----- 0.294 ----- -0.565 -0.126 -0.160 RESID 96 (K): ----- -0.035 ----- 1.076 -0.481 0.823 RESID 97 (T): ----- -0.157 ----- 0.647 -0.188 0.369 RESID 98 (L): ----- -0.079 ----- -0.020 -1.637 -0.601 RESID 99 (K): ----- -0.131 ----- 1.633 -0.277 0.722 RESID 100 (E): ----- -0.133 ----- 0.982 -0.293 0.662 RESID 101 (R): ----- 0.119 ----- -1.579 0.238 -0.958 RESID 102 (G): ----- ----- ----- 1.656 ----- 0.014 RESID 103 (I): ----- -0.316 ----- -0.115 0.062 0.858 RESID 104 (K): ----- -0.395 ----- 2.750 -0.332 -0.959 RESID 105 (A): ----- 0.227 ----- -0.976 -0.949 -0.069 RESID 106 (H): ----- 0.677 ----- -1.236 -0.802 1.294 RESID 107 (S): ----- 0.255 ----- 1.258 2.095 0.195 RESID 108 (T): ----- 0.377 ----- 0.838 0.413 1.839 RESID 109 (A): ----- 0.190 ----- 0.489 -0.666 0.209 RESID 110 (L): ----- 0.135 ----- 0.029 -0.796 0.442 RESID 111 (T): ----- -0.055 ----- -0.385 -0.839 0.329 RESID 112 (A): ----- -0.438 ----- 1.450 -1.385 -0.133 RESID 113 (E): ----- 0.035 ----- -0.162 0.335 0.432 RESID 114 (L): ----- -0.080 ----- 1.103 -0.772 0.799 RESID 115 (A): ----- -0.030 ----- 0.928 0.136 1.231 RESID 116 (K): ----- 0.316 ----- 0.494 0.533 -0.135 RESID 117 (K): ----- ----- ----- ----- 0.227 0.474 RESID 118 (N): ----- 0.173 ----- -0.866 -1.096 -0.170 RESID 119 (G): ----- ----- ----- 1.172 ----- -0.008 RESID 120 (Y): ----- 0.520 ----- -1.440 1.649 1.063 RESID 121 (E): ----- -0.212 ----- 0.399 0.290 -0.819 RESID 122 (E): ----- 0.274 ----- -1.261 2.254 0.088 RESID 123 (P): ----- 0.302 ----- -0.665 -1.546 ----- RESID 124 (L): ----- -0.068 ----- 1.464 2.611 0.495 RESID 125 (G): ----- ----- ----- 1.470 ----- -0.501 RESID 126 (D): ----- -0.298 ----- 0.556 -1.617 1.719 RESID 127 (L): ----- -0.240 ----- 1.252 -4.875 0.848 RESID 128 (Q): ----- -0.019 ----- -1.109 -0.419 -0.227 RESID 129 (T): ----- 0.361 ----- 3.037 -1.351 0.206 RESID 130 (V): ----- 0.647 ----- 1.379 -0.596 0.108 RESID 131 (T): ----- 0.187 ----- 0.737 0.279 0.146 RESID 132 (N): ----- 0.570 ----- -0.280 2.564 0.385 RESID 133 (L): ----- 0.141 ----- -0.438 2.610 0.968 RESID 134 (K): ----- 0.125 ----- 0.811 0.008 0.592 RESID 135 (F): ----- 0.021 ----- -0.565 -0.825 0.475 RESID 136 (G): ----- ----- ----- 1.720 ----- 0.088 RESID 137 (N): ----- 0.384 ----- -0.871 1.503 ----- RESID 138 (M): ----- 0.253 ----- -0.201 -3.082 0.602 RESID 139 (K): ----- 0.097 ----- 0.594 0.783 -0.547 RESID 140 (V): ----- -0.084 ----- 1.177 0.432 -0.117 RESID 141 (E): ----- 0.692 ----- -1.256 0.582 0.209 RESID 142 (T): ----- 0.602 ----- -1.986 -1.178 1.143 RESID 143 (F): ----- 1.045 ----- -3.386 -0.032 ----- RESID 144 (Y): ----- 0.369 ----- -0.430 -1.159 1.230 RESID 145 (P): ----- -0.474 ----- -0.978 -0.136 ----- RESID 146 (G): ----- ----- ----- -0.826 ----- ----- RESID 147 (K): ----- -0.231 ----- 0.206 2.050 -0.192 RESID 148 (G): ----- ----- ----- 2.443 ----- 0.262 RESID 149 (H): ----- -0.608 ----- 1.019 -2.482 -1.198 RESID 150 (T): ----- -0.027 ----- 0.261 0.879 0.384 RESID 151 (E): ----- -0.497 ----- -0.940 0.690 0.636 RESID 152 (D): ----- -0.278 ----- 2.112 2.292 1.470 RESID 153 (N): ----- -0.237 ----- 1.432 -1.484 -1.170 RESID 154 (I): ----- 0.874 ----- 0.537 0.134 0.517 RESID 155 (V): ----- 0.486 ----- -0.548 -1.075 0.331 RESID 156 (V): ----- 0.754 ----- -0.791 1.600 0.195 RESID 157 (W): ----- 0.602 ----- -0.829 0.525 0.880 RESID 158 (L): ----- 0.455 ----- -0.840 -1.630 1.189 RESID 159 (P): ----- -0.616 ----- 0.468 2.378 ----- RESID 160 (Q): ----- -0.111 ----- 0.751 -2.175 0.604 RESID 161 (Y): ----- 0.149 ----- -1.738 2.632 ----- RESID 162 (N): ----- -0.285 ----- 0.705 -0.771 -0.359 RESID 163 (I): ----- 0.305 ----- -0.274 3.426 -1.246 RESID 164 (L): ----- 0.336 ----- -0.748 2.382 0.875 RESID 165 (V): ----- -0.383 ----- 1.067 -0.766 1.374 RESID 166 (G): ----- ----- ----- -0.359 ----- -0.062 RESID 167 (G): ----- ----- ----- 0.423 ----- 0.174 RESID 168 (C): ----- 0.117 ----- 2.162 3.401 -0.359 RESID 169 (L): ----- -0.572 ----- -1.707 1.628 -1.317 RESID 170 (V): ----- 0.243 ----- -0.165 2.201 0.258 RESID 171 (K): ----- 0.162 ----- -2.414 -2.561 0.713 RESID 172 (S): ----- 0.140 ----- -0.507 0.215 -0.406 RESID 173 (T): ----- -0.538 ----- -0.733 -0.331 -0.453 RESID 174 (S): ----- 0.183 ----- -0.099 0.075 -0.109 RESID 175 (A): ----- 0.238 ----- -0.502 -0.259 0.588 RESID 176 (K): ----- 0.132 ----- -2.444 -0.723 0.238 RESID 177 (D): ----- 0.021 ----- 0.085 -0.320 0.221 RESID 178 (L): ----- -0.138 ----- -0.692 -0.170 -0.116 RESID 179 (G): ----- ----- ----- 0.969 ----- 1.036 RESID 180 (N): ----- 0.022 ----- 0.268 -0.892 0.342 RESID 181 (V): ----- 0.176 ----- -0.612 -0.345 0.379 RESID 182 (A): ----- 0.037 ----- 1.309 -0.140 -0.053 RESID 183 (D): ----- 0.283 ----- -0.511 1.716 -0.237 RESID 184 (A): ----- -0.015 ----- 0.483 0.193 -0.180 RESID 185 (Y): ----- -0.106 ----- -0.601 0.616 -0.053 RESID 186 (V): ----- 0.039 ----- 2.125 0.057 0.095 RESID 187 (N): ----- 0.140 ----- -0.198 -0.775 0.228 RESID 188 (E): ----- 0.109 ----- 0.044 1.311 0.425 RESID 189 (W): ----- 0.302 ----- -1.599 1.428 -0.711 RESID 190 (S): ----- -0.086 ----- 0.267 -0.691 -0.060 RESID 191 (T): ----- -0.147 ----- 0.083 -0.146 -0.098 RESID 192 (S): ----- 0.107 ----- -0.059 -0.711 0.546 RESID 193 (I): ----- -0.064 ----- 0.102 -1.155 -0.223 RESID 194 (E): ----- 0.044 ----- 0.984 -0.194 0.734 RESID 195 (N): ----- -0.082 ----- -0.355 -1.690 0.726 RESID 196 (V): ----- -0.044 ----- 0.814 -0.429 -0.184 RESID 197 (L): ----- -0.385 ----- 0.007 1.107 0.096 RESID 198 (K): ----- -0.074 ----- -0.157 0.916 0.661 RESID 199 (R): ----- -0.030 ----- 1.672 0.951 -0.347 RESID 200 (Y): ----- 0.082 ----- -2.114 -2.272 0.119 RESID 201 (R): ----- -0.277 ----- 0.911 0.248 -0.697 RESID 202 (N): ----- 0.157 ----- -0.429 -1.007 0.349 RESID 203 (I): ----- -0.217 ----- -0.532 2.897 0.303 RESID 204 (N): ----- 0.372 ----- 1.054 -1.774 0.482 RESID 205 (A): ----- 0.323 ----- -0.351 0.715 -0.100 RESID 206 (V): ----- 0.401 ----- -1.397 1.078 0.275 RESID 207 (V): ----- 0.207 ----- -0.001 2.329 0.507 RESID 208 (P): ----- -0.034 ----- -0.591 -0.170 ----- RESID 209 (G): ----- ----- ----- 2.242 ----- -0.950 RESID 210 (H): ----- -0.522 ----- 0.357 0.866 -0.256 RESID 211 (G): ----- ----- ----- -2.408 ----- 0.904 RESID 212 (E): ----- -0.161 ----- 2.349 -1.319 0.446 RESID 213 (V): ----- -0.271 ----- 1.050 0.205 -0.163 RESID 214 (G): ----- ----- ----- 0.079 ----- -0.834 RESID 215 (D): ----- 0.162 ----- -0.361 -0.981 0.943 RESID 216 (K): ----- -0.125 ----- 1.308 0.182 -0.087 RESID 217 (G): ----- ----- ----- 0.249 ----- 0.893 RESID 218 (L): ----- 0.388 ----- 1.847 -0.145 0.610 RESID 219 (L): ----- 0.032 ----- 1.493 -1.077 0.497 RESID 220 (L): ----- 0.179 ----- 0.245 -1.235 -0.125 RESID 221 (H): ----- 0.258 ----- -0.573 0.121 0.305 RESID 222 (T): ----- 0.810 ----- 1.470 0.035 -0.615 RESID 223 (L): ----- 0.191 ----- 0.068 0.141 0.096 RESID 224 (D): ----- 0.043 ----- 0.684 -0.111 0.219 RESID 225 (L): ----- 0.002 ----- -0.203 0.340 0.228 RESID 226 (L): ----- -0.124 ----- -0.730 1.540 -0.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 243 Average Difference: -0.078 +/- 0.439 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: 1.361 ppm Count: 222 Average Difference: -0.183 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.494 ppm Count: 199 Average Difference: -0.085 +/- 1.495 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 210 Average Difference: -0.220 +/- 0.635 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.465 -0.060 RESID 3 (K): CA 56.151 56.151 55.815 0.336 RESID 3 (K): H 8.477 8.477 8.274 0.203 RESID 4 (V): HA 4.189 4.189 3.888 0.301 RESID 4 (V): CA 62.161 62.161 62.931 -0.770 RESID 4 (V): H 8.249 8.249 8.282 -0.033 RESID 5 (E): HA 4.400 4.400 4.572 -0.172 RESID 5 (E): CA 56.208 56.208 55.909 0.299 RESID 5 (E): CB 30.651 30.651 30.925 -0.274 RESID 6 (K): HA 4.461 4.461 4.766 -0.305 RESID 6 (K): CA 56.066 56.066 56.298 -0.232 RESID 6 (K): CB 33.256 33.256 34.715 -1.459 RESID 6 (K): H 8.391 8.391 8.457 -0.066 RESID 7 (T): HA 4.325 4.325 4.811 -0.485 RESID 7 (T): CA 63.394 63.394 61.221 2.173 RESID 7 (T): CB 69.625 69.625 70.374 -0.748 RESID 7 (T): H 8.378 8.378 8.068 0.310 RESID 8 (V): HA 5.177 5.177 4.053 1.124 RESID 8 (V): CA 61.341 61.341 62.469 -1.128 RESID 8 (V): CB 34.907 34.907 31.462 3.445 RESID 8 (V): H 8.160 8.160 8.745 -0.585 RESID 9 (I): HA 4.512 4.512 4.311 0.201 RESID 9 (I): CA 60.353 60.353 59.704 0.649 RESID 9 (I): CB 40.270 40.270 38.242 2.028 RESID 9 (I): H 9.317 9.317 8.343 0.974 RESID 10 (K): HA 5.603 5.603 5.028 0.575 RESID 10 (K): CA 54.527 54.527 54.923 -0.396 RESID 10 (K): CB 37.068 37.068 36.457 0.611 RESID 10 (K): H 8.585 8.585 8.117 0.468 RESID 11 (N): HA 4.827 4.827 4.833 -0.006 RESID 11 (N): CA 51.781 51.781 52.851 -1.070 RESID 11 (N): CB 37.655 37.655 39.056 -1.401 RESID 11 (N): H 8.480 8.480 8.307 0.173 RESID 12 (E): HA 4.097 4.097 4.194 -0.097 RESID 12 (E): CA 60.285 60.285 58.304 1.981 RESID 12 (E): CB 29.696 29.696 29.354 0.342 RESID 12 (E): H 8.954 8.954 8.634 0.320 RESID 13 (T): HA 4.349 4.349 4.502 -0.153 RESID 13 (T): CA 61.505 61.505 63.261 -1.756 RESID 13 (T): CB 69.555 69.555 70.659 -1.104 RESID 13 (T): H 7.458 7.458 8.168 -0.710 RESID 14 (G): CA 46.221 46.221 44.885 1.336 RESID 14 (G): H 7.697 7.697 7.958 -0.261 RESID 15 (T): HA 4.224 4.224 4.049 0.175 RESID 15 (T): CA 63.060 63.060 65.917 -2.857 RESID 15 (T): CB 70.027 70.027 69.329 0.698 RESID 15 (T): H 8.184 8.184 7.949 0.235 RESID 16 (I): HA 5.043 5.043 5.281 -0.238 RESID 16 (I): CA 61.327 61.327 59.476 1.851 RESID 16 (I): CB 41.857 41.857 42.602 -0.745 RESID 16 (I): H 7.896 7.896 8.014 -0.118 RESID 17 (S): HA 5.620 5.620 5.276 0.344 RESID 17 (S): CA 56.386 56.386 58.155 -1.769 RESID 17 (S): CB 66.695 66.695 65.696 0.999 RESID 17 (S): H 9.189 9.189 8.626 0.563 RESID 18 (I): HA 5.915 5.915 5.293 0.622 RESID 18 (I): CA 59.398 59.398 59.264 0.133 RESID 18 (I): CB 40.734 40.734 42.520 -1.786 RESID 18 (I): H 9.456 9.456 8.832 0.624 RESID 19 (S): HA 5.696 5.696 4.468 1.228 RESID 19 (S): CA 56.332 56.332 57.402 -1.070 RESID 19 (S): CB 65.676 65.676 65.124 0.552 RESID 19 (S): H 9.407 9.407 8.707 0.700 RESID 20 (Q): HA 2.930 2.930 2.062 0.868 RESID 20 (Q): CA 58.384 58.384 56.430 1.954 RESID 20 (Q): CB 29.037 29.037 28.050 0.987 RESID 20 (Q): H 8.378 8.378 8.015 0.363 RESID 21 (L): HA 4.521 4.521 4.305 0.216 RESID 21 (L): CA 56.288 56.288 54.901 1.387 RESID 21 (L): CB 42.822 42.822 42.938 -0.116 RESID 21 (L): H 8.653 8.653 8.396 0.257 RESID 22 (N): HA 4.484 4.484 4.806 -0.322 RESID 22 (N): CA 52.416 52.416 52.257 0.159 RESID 22 (N): CB 39.386 39.386 39.828 -0.442 RESID 22 (N): H 8.300 8.300 7.776 0.524 RESID 23 (K): HA 3.998 3.998 4.033 -0.035 RESID 23 (K): CA 60.115 60.115 59.367 0.748 RESID 23 (K): CB 32.364 32.364 32.550 -0.186 RESID 24 (N): HA 5.214 5.214 4.939 0.275 RESID 24 (N): CA 54.183 54.183 52.063 2.120 RESID 24 (N): CB 40.607 40.607 38.620 1.987 RESID 24 (N): H 8.401 8.401 8.243 0.158 RESID 25 (V): HA 4.889 4.889 4.624 0.265 RESID 25 (V): CA 62.557 62.557 60.874 1.683 RESID 25 (V): CB 33.866 33.866 33.086 0.780 RESID 25 (V): H 7.683 7.683 7.056 0.627 RESID 26 (W): HA 5.391 5.391 5.298 0.093 RESID 26 (W): CA 55.442 55.442 55.895 -0.453 RESID 26 (W): CB 31.048 31.048 34.030 -2.982 RESID 26 (W): H 9.543 9.543 9.303 0.240 RESID 27 (V): HA 4.849 4.849 4.573 0.276 RESID 27 (V): CA 61.778 61.778 61.035 0.743 RESID 27 (V): CB 34.214 34.214 33.706 0.508 RESID 27 (V): H 9.990 9.990 8.770 1.220 RESID 28 (H): HA 5.792 5.792 5.577 0.215 RESID 28 (H): CA 53.735 53.735 53.474 0.261 RESID 28 (H): CB 32.822 32.822 31.279 1.544 RESID 28 (H): H 8.539 8.539 8.697 -0.158 RESID 29 (T): HA 6.150 6.150 5.245 0.905 RESID 29 (T): CA 61.191 61.191 61.244 -0.053 RESID 29 (T): CB 72.886 72.886 71.304 1.582 RESID 29 (T): H 9.426 9.426 9.183 0.243 RESID 30 (E): HA 6.002 6.002 5.600 0.402 RESID 30 (E): CA 54.716 54.716 53.642 1.074 RESID 30 (E): H 8.932 8.932 8.633 0.299 RESID 31 (L): HA 4.670 4.670 4.921 -0.251 RESID 31 (L): CA 53.856 53.856 53.677 0.179 RESID 31 (L): CB 42.507 42.507 45.340 -2.833 RESID 31 (L): H 8.724 8.724 8.054 0.670 RESID 32 (G): CA 42.653 42.653 43.525 -0.872 RESID 32 (G): H 8.197 8.197 7.893 0.304 RESID 33 (S): HA 4.927 4.927 4.577 0.350 RESID 33 (S): CA 56.653 56.653 57.102 -0.449 RESID 33 (S): CB 63.986 63.986 65.858 -1.872 RESID 33 (S): H 7.519 7.519 7.749 -0.230 RESID 34 (F): HA 4.730 4.730 4.627 0.103 RESID 34 (F): CA 57.640 57.640 58.191 -0.551 RESID 34 (F): CB 41.378 41.378 39.400 1.978 RESID 34 (F): H 8.754 8.754 8.604 0.150 RESID 35 (N): HA 4.270 4.270 4.445 -0.175 RESID 35 (N): CA 53.816 53.816 55.537 -1.721 RESID 35 (N): CB 37.514 37.514 37.163 0.351 RESID 36 (G): CA 45.483 45.483 45.300 0.183 RESID 36 (G): H 8.494 8.494 8.224 0.270 RESID 37 (E): HA 4.624 4.624 4.407 0.217 RESID 37 (E): CA 54.568 54.568 54.885 -0.317 RESID 37 (E): CB 32.392 32.392 32.190 0.202 RESID 37 (E): H 7.754 7.754 7.803 -0.049 RESID 38 (A): HA 4.914 4.914 4.457 0.457 RESID 38 (A): CA 51.302 51.302 52.151 -0.849 RESID 38 (A): CB 19.199 19.199 19.781 -0.582 RESID 38 (A): H 8.453 8.453 8.320 0.133 RESID 39 (V): HA 4.789 4.789 4.587 0.202 RESID 39 (V): CA 58.905 58.905 57.971 0.933 RESID 39 (V): CB 34.860 34.860 34.704 0.156 RESID 39 (V): H 8.447 8.447 7.874 0.573 RESID 40 (P): HA 5.799 5.799 5.305 0.494 RESID 40 (P): CA 62.313 62.313 62.635 -0.322 RESID 40 (P): CB 32.383 32.383 33.213 -0.830 RESID 41 (S): HA 4.786 4.786 4.874 -0.088 RESID 41 (S): CA 57.995 57.995 56.631 1.364 RESID 41 (S): CB 65.219 65.219 64.823 0.396 RESID 41 (S): H 9.150 9.150 8.877 0.273 RESID 42 (N): HA 6.324 6.324 4.718 1.606 RESID 42 (N): CA 51.229 51.229 53.200 -1.971 RESID 42 (N): CB 42.875 42.875 39.836 3.039 RESID 42 (N): H 8.497 8.497 8.547 -0.050 RESID 43 (G): CA 44.119 44.119 44.417 -0.298 RESID 43 (G): H 8.680 8.680 8.016 0.664 RESID 44 (L): HA 5.738 5.738 4.938 0.800 RESID 44 (L): CA 53.088 53.088 55.650 -2.562 RESID 44 (L): CB 49.706 49.706 47.246 2.460 RESID 44 (L): H 9.087 9.087 7.783 1.304 RESID 45 (V): HA 4.574 4.574 5.148 -0.574 RESID 45 (V): CA 62.195 62.195 60.657 1.538 RESID 45 (V): CB 34.244 34.244 35.585 -1.341 RESID 45 (V): H 10.055 10.055 9.053 1.002 RESID 46 (L): HA 5.150 5.150 4.878 0.272 RESID 46 (L): CA 52.895 52.895 53.417 -0.522 RESID 46 (L): CB 42.210 42.210 43.272 -1.062 RESID 46 (L): H 9.551 9.551 8.674 0.877 RESID 47 (N): HA 4.692 4.692 4.549 0.143 RESID 47 (N): CA 52.184 52.184 51.270 0.914 RESID 47 (N): CB 37.987 37.987 38.234 -0.248 RESID 47 (N): H 8.851 8.851 8.210 0.641 RESID 48 (T): HA 5.213 5.213 4.378 0.835 RESID 48 (T): CA 60.090 60.090 61.119 -1.029 RESID 48 (T): CB 71.958 71.958 70.322 1.636 RESID 48 (T): H 7.355 7.355 7.728 -0.373 RESID 49 (S): HA 4.309 4.309 4.620 -0.311 RESID 49 (S): CA 60.304 60.304 58.409 1.895 RESID 49 (S): CB 62.910 62.910 62.490 0.420 RESID 50 (K): HA 4.717 4.717 4.542 0.175 RESID 50 (K): CA 54.915 54.915 55.410 -0.495 RESID 50 (K): CB 33.337 33.337 33.965 -0.628 RESID 50 (K): H 8.146 8.146 7.333 0.813 RESID 51 (G): CA 44.595 44.595 44.484 0.111 RESID 51 (G): H 7.324 7.324 7.499 -0.175 RESID 52 (L): HA 5.201 5.201 4.748 0.453 RESID 52 (L): CA 53.686 53.686 55.070 -1.384 RESID 52 (L): CB 44.123 44.123 42.842 1.281 RESID 52 (L): H 9.021 9.021 7.956 1.065 RESID 53 (V): HA 4.881 4.881 4.543 0.338 RESID 53 (V): CA 59.764 59.764 60.802 -1.038 RESID 53 (V): CB 34.605 34.605 35.609 -1.004 RESID 53 (V): H 8.604 8.604 7.637 0.967 RESID 54 (L): HA 5.663 5.663 5.140 0.523 RESID 54 (L): CA 52.640 52.640 53.156 -0.516 RESID 54 (L): CB 43.750 43.750 43.921 -0.171 RESID 54 (L): H 8.580 8.580 8.894 -0.314 RESID 55 (V): HA 4.390 4.390 3.889 0.501 RESID 55 (V): CA 64.123 64.123 63.251 0.872 RESID 55 (V): CB 31.141 31.141 31.650 -0.509 RESID 55 (V): H 9.383 9.383 8.772 0.611 RESID 56 (D): HA 4.671 4.671 4.652 0.019 RESID 56 (D): CA 58.477 58.477 53.188 5.289 RESID 56 (D): CB 41.676 41.676 42.266 -0.590 RESID 56 (D): H 9.295 9.295 7.586 1.709 RESID 57 (S): HA 4.403 4.403 4.477 -0.074 RESID 57 (S): CA 55.002 55.002 59.006 -4.004 RESID 57 (S): CB 65.986 65.986 64.210 1.776 RESID 57 (S): H 8.292 8.292 8.069 0.223 RESID 58 (S): HA 4.451 4.451 4.554 -0.103 RESID 58 (S): CA 57.535 57.535 57.467 0.068 RESID 58 (S): CB 64.055 64.055 64.820 -0.765 RESID 58 (S): H 7.694 7.694 8.346 -0.652 RESID 59 (W): HA 4.256 4.256 4.792 -0.536 RESID 59 (W): CA 58.455 58.455 60.120 -1.665 RESID 59 (W): CB 31.091 31.091 30.357 0.734 RESID 59 (W): H 7.501 7.501 8.810 -1.309 RESID 60 (D): HA 4.609 4.609 5.120 -0.511 RESID 60 (D): CA 52.535 52.535 53.261 -0.727 RESID 60 (D): CB 42.808 42.808 44.771 -1.963 RESID 60 (D): H 7.353 7.353 7.605 -0.252 RESID 61 (D): HA 4.589 4.589 4.344 0.245 RESID 61 (D): CA 59.208 59.208 57.941 1.267 RESID 61 (D): CB 42.248 42.248 40.809 1.439 RESID 61 (D): H 8.815 8.815 8.572 0.243 RESID 62 (K): HA 4.097 4.097 4.174 -0.077 RESID 62 (K): CA 60.055 60.055 58.667 1.388 RESID 62 (K): CB 32.142 32.142 32.321 -0.179 RESID 62 (K): H 8.207 8.207 8.389 -0.182 RESID 63 (L): HA 4.212 4.212 4.252 -0.040 RESID 63 (L): CA 57.786 57.786 57.414 0.372 RESID 63 (L): CB 43.917 43.917 42.647 1.270 RESID 63 (L): H 9.540 9.540 7.418 2.122 RESID 64 (T): HA 4.240 4.240 3.891 0.349 RESID 64 (T): CA 67.679 67.679 66.202 1.477 RESID 64 (T): CB 68.510 68.510 68.432 0.078 RESID 64 (T): H 7.694 7.694 8.381 -0.687 RESID 65 (K): HA 3.685 3.685 3.963 -0.278 RESID 65 (K): CA 61.029 61.029 59.677 1.352 RESID 65 (K): CB 32.490 32.490 32.323 0.167 RESID 65 (K): H 8.611 8.611 7.607 1.004 RESID 66 (E): HA 4.056 4.056 4.172 -0.116 RESID 66 (E): CA 59.828 59.828 57.120 2.708 RESID 66 (E): CB 29.380 29.380 30.005 -0.625 RESID 66 (E): H 7.582 7.582 7.807 -0.225 RESID 67 (L): HA 4.041 4.041 4.365 -0.324 RESID 67 (L): CA 58.644 58.644 56.123 2.521 RESID 67 (L): CB 41.629 41.629 43.687 -2.058 RESID 67 (L): H 8.488 8.488 7.546 0.942 RESID 68 (I): HA 3.440 3.440 3.665 -0.225 RESID 68 (I): CA 65.421 65.421 65.230 0.191 RESID 68 (I): CB 37.573 37.573 37.557 0.016 RESID 68 (I): H 8.301 8.301 8.385 -0.084 RESID 69 (E): HA 4.051 4.051 4.119 -0.068 RESID 69 (E): H 8.322 8.322 7.848 0.474 RESID 70 (M): HA 4.058 4.058 4.224 -0.166 RESID 70 (M): CA 59.758 59.758 58.890 0.868 RESID 70 (M): CB 33.781 33.781 33.121 0.660 RESID 70 (M): H 8.430 8.430 7.364 1.066 RESID 71 (V): HA 4.015 4.015 3.797 0.218 RESID 71 (V): CA 65.416 65.416 65.125 0.291 RESID 71 (V): CB 30.979 30.979 31.294 -0.315 RESID 71 (V): H 8.478 8.478 7.307 1.171 RESID 72 (E): HA 4.522 4.522 4.496 0.026 RESID 72 (E): CA 60.104 60.104 56.355 3.749 RESID 72 (E): CB 28.779 28.779 27.865 0.914 RESID 72 (E): H 8.827 8.827 7.745 1.082 RESID 73 (K): HA 4.115 4.115 4.389 -0.274 RESID 73 (K): CA 58.927 58.927 57.401 1.526 RESID 73 (K): CB 32.395 32.395 34.024 -1.629 RESID 73 (K): H 7.682 7.682 7.921 -0.239 RESID 74 (K): HA 3.933 3.933 4.285 -0.352 RESID 74 (K): CA 58.415 58.415 57.360 1.055 RESID 74 (K): CB 31.427 31.427 32.535 -1.109 RESID 75 (F): HA 4.454 4.454 4.493 -0.039 RESID 75 (F): CA 58.593 58.593 56.713 1.880 RESID 75 (F): CB 39.159 39.159 38.332 0.827 RESID 75 (F): H 8.154 8.154 7.355 0.799 RESID 76 (Q): HA 3.974 3.974 3.940 0.034 RESID 76 (Q): CA 56.453 56.453 56.635 -0.182 RESID 76 (Q): CB 25.875 25.875 26.124 -0.249 RESID 76 (Q): H 7.800 7.800 8.267 -0.467 RESID 77 (K): HA 4.595 4.595 4.532 0.063 RESID 77 (K): CA 54.703 54.703 54.403 0.300 RESID 77 (K): CB 37.541 37.541 36.631 0.910 RESID 77 (K): H 7.535 7.535 8.175 -0.640 RESID 78 (R): HA 4.537 4.537 4.755 -0.218 RESID 78 (R): CA 54.332 54.332 54.391 -0.059 RESID 78 (R): CB 31.710 31.710 31.826 -0.116 RESID 78 (R): H 8.130 8.130 8.358 -0.228 RESID 79 (V): HA 4.576 4.576 4.328 0.248 RESID 79 (V): CA 62.193 62.193 62.291 -0.098 RESID 79 (V): CB 31.410 31.410 32.111 -0.701 RESID 79 (V): H 10.202 10.202 9.113 1.089 RESID 80 (T): HA 4.620 4.620 4.511 0.109 RESID 80 (T): CA 62.470 62.470 60.819 1.651 RESID 80 (T): CB 69.248 69.248 70.633 -1.385 RESID 80 (T): H 9.041 9.041 8.252 0.789 RESID 81 (D): HA 5.798 5.798 5.208 0.590 RESID 81 (D): CA 53.264 53.264 54.154 -0.890 RESID 81 (D): CB 47.722 47.722 44.865 2.857 RESID 81 (D): H 7.238 7.238 7.728 -0.490 RESID 82 (V): HA 5.561 5.561 4.792 0.769 RESID 82 (V): CA 59.421 59.421 61.043 -1.622 RESID 82 (V): CB 36.410 36.410 33.703 2.707 RESID 82 (V): H 9.434 9.434 9.131 0.303 RESID 83 (I): HA 4.500 4.500 4.113 0.387 RESID 83 (I): CA 61.020 61.020 61.989 -0.969 RESID 83 (I): CB 40.807 40.807 38.084 2.724 RESID 83 (I): H 8.861 8.861 8.919 -0.058 RESID 84 (I): HA 5.056 5.056 4.464 0.592 RESID 84 (I): CA 58.350 58.350 58.860 -0.510 RESID 84 (I): CB 37.697 37.697 38.447 -0.750 RESID 84 (I): H 8.597 8.597 8.645 -0.048 RESID 85 (T): HA 4.411 4.411 4.229 0.182 RESID 85 (T): CA 64.165 64.165 63.802 0.363 RESID 85 (T): CB 70.032 70.032 70.081 -0.049 RESID 85 (T): H 11.087 11.087 8.652 2.435 RESID 86 (H): HA 4.750 4.750 5.061 -0.311 RESID 86 (H): CA 58.114 58.114 53.075 5.039 RESID 86 (H): CB 28.153 28.153 31.813 -3.660 RESID 86 (H): H 7.150 7.150 7.184 -0.034 RESID 87 (A): HA 4.341 4.341 4.348 -0.007 RESID 87 (A): CA 51.532 51.532 51.203 0.329 RESID 87 (A): CB 17.393 17.393 18.713 -1.320 RESID 87 (A): H 8.764 8.764 8.421 0.343 RESID 88 (H): HA 5.402 5.402 4.630 0.772 RESID 88 (H): CA 52.580 52.580 55.028 -2.448 RESID 88 (H): CB 35.447 35.447 34.210 1.237 RESID 88 (H): H 6.264 6.264 7.697 -1.433 RESID 89 (A): HA 3.649 3.649 4.180 -0.531 RESID 89 (A): CA 55.973 55.973 55.472 0.501 RESID 89 (A): CB 19.881 19.881 19.266 0.615 RESID 89 (A): H 8.945 8.945 8.741 0.204 RESID 90 (D): HA 2.403 2.403 4.094 -1.691 RESID 90 (D): CA 56.569 56.569 53.729 2.840 RESID 90 (D): CB 36.149 36.149 39.858 -3.709 RESID 90 (D): H 8.199 8.199 8.440 -0.241 RESID 91 (R): HA 3.885 3.885 4.274 -0.389 RESID 91 (R): CA 54.637 54.637 56.545 -1.908 RESID 91 (R): H 6.732 6.732 7.836 -1.104 RESID 92 (I): HA 3.953 3.953 4.590 -0.637 RESID 92 (I): CA 60.877 60.877 60.285 0.592 RESID 92 (I): CB 42.620 42.620 37.005 5.615 RESID 92 (I): H 7.824 7.824 8.388 -0.564 RESID 93 (G): CA 47.287 47.287 47.667 -0.380 RESID 93 (G): H 8.442 8.442 7.842 0.600 RESID 94 (G): CA 44.545 44.545 43.651 0.894 RESID 94 (G): H 7.261 7.261 7.826 -0.565 RESID 95 (I): HA 3.935 3.935 3.638 0.297 RESID 95 (I): CA 63.878 63.878 64.545 -0.667 RESID 95 (I): CB 38.268 38.268 38.390 -0.122 RESID 95 (I): H 8.182 8.182 8.380 -0.198 RESID 96 (K): HA 3.952 3.952 4.142 -0.190 RESID 96 (K): CA 61.362 61.362 58.781 2.581 RESID 96 (K): CB 31.499 31.499 31.893 -0.394 RESID 96 (K): H 9.288 9.288 8.131 1.157 RESID 97 (T): HA 3.855 3.855 4.127 -0.272 RESID 97 (T): CA 67.432 67.432 66.032 1.400 RESID 97 (T): CB 68.034 68.034 68.894 -0.860 RESID 97 (T): H 7.923 7.923 7.647 0.276 RESID 98 (L): HA 3.810 3.810 3.988 -0.178 RESID 98 (L): CA 58.135 58.135 57.711 0.424 RESID 98 (L): CB 39.332 39.332 41.603 -2.271 RESID 98 (L): H 7.697 7.697 8.247 -0.550 RESID 99 (K): HA 4.114 4.114 4.369 -0.255 RESID 99 (K): CA 59.620 59.620 56.201 3.419 RESID 99 (K): CB 31.762 31.762 31.655 0.107 RESID 99 (K): H 8.292 8.292 7.302 0.990 RESID 100 (E): HA 4.101 4.101 4.429 -0.328 RESID 100 (E): CA 59.229 59.229 57.368 1.861 RESID 100 (E): CB 29.644 29.644 31.593 -1.949 RESID 100 (E): H 8.499 8.499 7.886 0.613 RESID 101 (R): HA 4.427 4.427 4.529 -0.102 RESID 101 (R): CA 55.717 55.717 56.069 -0.352 RESID 101 (R): CB 31.584 31.584 30.636 0.948 RESID 101 (R): H 7.511 7.511 7.754 -0.243 RESID 102 (G): CA 46.395 46.395 45.107 1.288 RESID 102 (G): H 7.886 7.886 8.307 -0.421 RESID 103 (I): HA 3.601 3.601 4.192 -0.591 RESID 103 (I): CA 61.475 61.475 60.505 0.970 RESID 103 (I): CB 38.442 38.442 39.041 -0.599 RESID 103 (I): H 8.115 8.115 7.676 0.439 RESID 104 (K): HA 3.994 3.994 4.423 -0.429 RESID 104 (K): CA 57.243 57.243 54.336 2.907 RESID 104 (K): CB 33.070 33.070 33.636 -0.566 RESID 104 (K): H 7.444 7.444 8.389 -0.945 RESID 105 (A): HA 4.942 4.942 4.664 0.278 RESID 105 (A): CA 49.317 49.317 50.359 -1.042 RESID 105 (A): CB 17.978 17.978 18.792 -0.814 RESID 105 (A): H 8.639 8.639 8.695 -0.056 RESID 106 (H): HA 5.102 5.102 4.397 0.705 RESID 106 (H): CA 56.152 56.152 57.492 -1.339 RESID 106 (H): CB 29.570 29.570 30.269 -0.699 RESID 106 (H): H 9.346 9.346 7.961 1.385 RESID 107 (S): HA 4.987 4.987 4.737 0.250 RESID 107 (S): CA 58.507 58.507 57.185 1.322 RESID 107 (S): CB 67.160 67.160 64.807 2.353 RESID 107 (S): H 8.509 8.509 8.293 0.216 RESID 108 (T): HA 4.901 4.901 4.361 0.540 RESID 108 (T): CA 61.886 61.886 61.678 0.208 RESID 108 (T): CB 70.413 70.413 69.933 0.479 RESID 108 (T): H 10.128 10.128 8.509 1.619 RESID 109 (A): HA 4.157 4.157 4.194 -0.037 RESID 109 (A): CA 55.979 55.979 54.689 1.290 RESID 109 (A): CB 17.745 17.745 18.446 -0.701 RESID 109 (A): H 9.041 9.041 8.823 0.218 RESID 110 (L): HA 4.234 4.234 4.087 0.147 RESID 110 (L): CA 57.791 57.791 57.475 0.316 RESID 110 (L): CB 40.935 40.935 42.000 -1.065 RESID 110 (L): H 8.208 8.208 7.569 0.639 RESID 111 (T): HA 4.068 4.068 4.138 -0.070 RESID 111 (T): CA 66.403 66.403 66.501 -0.098 RESID 111 (T): CB 67.638 67.638 68.643 -1.005 RESID 111 (T): H 8.137 8.137 7.584 0.553 RESID 112 (A): HA 3.849 3.849 4.301 -0.452 RESID 112 (A): CA 55.888 55.888 54.333 1.555 RESID 112 (A): CB 17.294 17.294 18.351 -1.057 RESID 112 (A): H 7.444 7.444 7.669 -0.225 RESID 113 (E): HA 4.088 4.088 4.104 -0.016 RESID 113 (E): CA 59.386 59.386 59.083 0.303 RESID 113 (E): CB 29.692 29.692 29.564 0.128 RESID 113 (E): H 7.997 7.997 7.570 0.427 RESID 114 (L): HA 4.086 4.086 4.296 -0.210 RESID 114 (L): CA 57.653 57.653 56.285 1.368 RESID 114 (L): CB 41.014 41.014 41.913 -0.899 RESID 114 (L): H 8.540 8.540 7.577 0.963 RESID 115 (A): HA 4.095 4.095 4.100 -0.005 RESID 115 (A): CA 56.243 56.243 55.416 0.827 RESID 115 (A): CB 18.388 18.388 18.201 0.187 RESID 115 (A): H 8.820 8.820 7.522 1.298 RESID 116 (K): HA 4.372 4.372 4.077 0.295 RESID 116 (K): CA 59.279 59.279 58.734 0.545 RESID 116 (K): CB 32.241 32.241 31.779 0.462 RESID 116 (K): H 7.623 7.623 7.726 -0.103 RESID 117 (K): CB 32.613 32.613 32.184 0.429 RESID 117 (K): H 8.085 8.085 7.895 0.190 RESID 118 (N): HA 4.912 4.912 4.741 0.171 RESID 118 (N): CA 53.232 53.232 54.119 -0.887 RESID 118 (N): CB 39.311 39.311 40.519 -1.208 RESID 118 (N): H 8.077 8.077 8.215 -0.138 RESID 119 (G): CA 45.904 45.904 44.779 1.125 RESID 119 (G): H 7.781 7.781 7.963 -0.182 RESID 120 (Y): HA 4.833 4.833 4.319 0.514 RESID 120 (Y): CA 57.608 57.608 58.999 -1.391 RESID 120 (Y): CB 40.496 40.496 38.854 1.642 RESID 120 (Y): H 8.299 8.299 7.267 1.032 RESID 121 (E): HA 4.155 4.155 4.379 -0.224 RESID 121 (E): CA 57.018 57.018 56.451 0.567 RESID 121 (E): CB 30.259 30.259 29.984 0.275 RESID 121 (E): H 8.003 8.003 8.815 -0.812 RESID 122 (E): HA 4.397 4.397 4.122 0.275 RESID 122 (E): CA 55.238 55.238 56.449 -1.211 RESID 122 (E): CB 31.703 31.703 29.487 2.216 RESID 122 (E): H 8.268 8.268 8.138 0.130 RESID 123 (P): HA 4.756 4.756 4.443 0.313 RESID 123 (P): CA 61.664 61.664 62.337 -0.673 RESID 123 (P): CB 30.926 30.926 32.469 -1.544 RESID 124 (L): HA 4.005 4.005 4.041 -0.036 RESID 124 (L): CA 57.828 57.828 56.348 1.480 RESID 124 (L): CB 44.024 44.024 41.724 2.300 RESID 124 (L): H 8.829 8.829 8.284 0.545 RESID 125 (G): CA 47.138 47.138 45.548 1.590 RESID 125 (G): H 7.413 7.413 7.878 -0.465 RESID 126 (D): HA 4.473 4.473 4.834 -0.361 RESID 126 (D): CA 54.331 54.331 54.291 0.040 RESID 126 (D): CB 40.297 40.297 42.163 -1.867 RESID 126 (D): H 9.772 9.772 8.025 1.747 RESID 127 (L): HA 4.411 4.411 4.693 -0.282 RESID 127 (L): CA 54.710 54.710 53.301 1.409 RESID 127 (L): CB 41.142 41.142 45.557 -4.415 RESID 127 (L): H 8.521 8.521 7.537 0.984 RESID 128 (Q): HA 4.537 4.537 4.555 -0.018 RESID 128 (Q): CA 54.371 54.371 55.548 -1.177 RESID 128 (Q): CB 29.681 29.681 29.931 -0.250 RESID 128 (Q): H 7.960 7.960 8.134 -0.174 RESID 129 (T): HA 4.434 4.434 4.022 0.412 RESID 129 (T): CA 68.716 68.716 65.450 3.267 RESID 129 (T): CB 67.501 67.501 68.711 -1.210 RESID 129 (T): H 8.444 8.444 8.546 -0.102 RESID 130 (V): HA 5.152 5.152 4.290 0.862 RESID 130 (V): CA 62.024 62.024 61.702 0.322 RESID 130 (V): CB 34.541 34.541 34.245 0.296 RESID 130 (V): H 7.549 7.549 7.780 -0.231 RESID 131 (T): HA 4.720 4.720 4.564 0.156 RESID 131 (T): CA 62.271 62.271 61.349 0.922 RESID 131 (T): CB 71.331 71.331 71.623 -0.292 RESID 131 (T): H 8.691 8.691 9.084 -0.393 RESID 132 (N): HA 5.409 5.409 5.151 0.258 RESID 132 (N): CA 53.605 53.605 53.467 0.138 RESID 132 (N): CB 40.850 40.850 38.555 2.295 RESID 132 (N): H 9.008 9.008 8.783 0.225 RESID 133 (L): HA 4.521 4.521 4.354 0.167 RESID 133 (L): CA 53.672 53.672 54.430 -0.758 RESID 133 (L): CB 45.607 45.607 42.716 2.891 RESID 133 (L): H 9.245 9.245 8.298 0.947 RESID 134 (K): HA 4.817 4.817 4.631 0.186 RESID 134 (K): CA 55.520 55.520 55.557 -0.037 RESID 134 (K): CB 34.943 34.943 34.644 0.299 RESID 134 (K): H 8.057 8.057 7.798 0.259 RESID 135 (F): HA 4.830 4.830 4.761 0.069 RESID 135 (F): CA 55.512 55.512 56.752 -1.240 RESID 135 (F): CB 41.064 41.064 39.488 1.576 RESID 135 (F): H 8.730 8.730 8.292 0.438 RESID 136 (G): CA 47.668 47.668 44.675 2.994 RESID 136 (G): H 8.873 8.873 8.040 0.833 RESID 137 (N): HA 4.731 4.731 4.417 0.314 RESID 137 (N): CA 53.394 53.394 54.201 -0.807 RESID 137 (N): CB 38.485 38.485 38.312 0.173 RESID 138 (M): HA 5.130 5.130 4.761 0.369 RESID 138 (M): CA 55.040 55.040 54.703 0.337 RESID 138 (M): CB 34.025 34.025 35.553 -1.528 RESID 138 (M): H 8.306 8.306 7.802 0.504 RESID 139 (K): HA 4.787 4.787 4.759 0.028 RESID 139 (K): CA 55.971 55.971 55.303 0.668 RESID 139 (K): CB 34.958 34.958 34.227 0.731 RESID 139 (K): H 7.939 7.939 8.497 -0.558 RESID 140 (V): HA 4.675 4.675 4.815 -0.140 RESID 140 (V): CA 61.263 61.263 60.277 0.986 RESID 140 (V): CB 36.626 36.626 35.851 0.775 RESID 140 (V): H 8.674 8.674 8.778 -0.104 RESID 141 (E): HA 5.821 5.821 5.219 0.602 RESID 141 (E): CA 54.295 54.295 55.283 -0.988 RESID 141 (E): CB 34.236 34.236 33.990 0.246 RESID 141 (E): H 9.576 9.576 9.309 0.267 RESID 142 (T): HA 5.450 5.450 4.792 0.658 RESID 142 (T): CA 60.561 60.561 62.467 -1.906 RESID 142 (T): CB 68.968 68.968 70.070 -1.102 RESID 142 (T): H 9.592 9.592 8.609 0.983 RESID 143 (F): HA 6.000 6.000 4.699 1.301 RESID 143 (F): CA 54.743 54.743 58.304 -3.561 RESID 143 (F): CB 42.998 42.998 42.962 0.036 RESID 144 (Y): HA 5.283 5.283 4.926 0.357 RESID 144 (Y): CA 53.337 53.337 53.606 -0.269 RESID 144 (Y): CB 38.585 38.585 39.361 -0.777 RESID 144 (Y): H 8.788 8.788 7.846 0.942 RESID 145 (P): HA 3.729 3.729 4.180 -0.451 RESID 145 (P): CA 62.473 62.473 63.519 -1.046 RESID 145 (P): CB 32.527 32.527 32.738 -0.211 RESID 146 (G): CA 43.399 43.399 44.257 -0.858 RESID 147 (K): HA 4.061 4.061 4.364 -0.303 RESID 147 (K): CA 56.102 56.102 55.629 0.473 RESID 147 (K): CB 34.099 34.099 32.779 1.319 RESID 147 (K): H 7.881 7.881 8.053 -0.172 RESID 148 (G): CA 47.594 47.594 45.954 1.640 RESID 148 (G): H 7.956 7.956 7.891 0.065 RESID 149 (H): HA 3.122 3.122 3.810 -0.688 RESID 149 (H): CA 58.862 58.862 57.766 1.096 RESID 149 (H): CB 27.259 27.259 30.184 -2.925 RESID 149 (H): H 6.821 6.821 7.711 -0.890 RESID 150 (T): HA 4.674 4.674 4.593 0.081 RESID 150 (T): CA 59.460 59.460 59.009 0.451 RESID 150 (T): CB 73.184 73.184 71.841 1.343 RESID 150 (T): H 7.367 7.367 6.890 0.477 RESID 151 (E): HA 3.532 3.532 3.919 -0.387 RESID 151 (E): CA 58.200 58.200 59.599 -1.399 RESID 151 (E): CB 30.725 30.725 29.956 0.769 RESID 151 (E): H 9.712 9.712 9.036 0.676 RESID 152 (D): HA 4.497 4.497 4.603 -0.106 RESID 152 (D): CA 53.742 53.742 51.327 2.415 RESID 152 (D): CB 41.849 41.849 39.180 2.669 RESID 152 (D): H 9.462 9.462 8.075 1.387 RESID 153 (N): HA 4.769 4.769 4.790 -0.021 RESID 153 (N): CA 54.234 54.234 53.191 1.043 RESID 153 (N): CB 39.357 39.357 40.109 -0.752 RESID 153 (N): H 6.492 6.492 7.651 -1.159 RESID 154 (I): HA 5.415 5.415 4.667 0.748 RESID 154 (I): CA 59.877 59.877 59.489 0.388 RESID 154 (I): CB 42.210 42.210 41.799 0.411 RESID 154 (I): H 8.511 8.511 8.006 0.505 RESID 155 (V): HA 5.157 5.157 4.708 0.449 RESID 155 (V): CA 58.866 58.866 59.929 -1.063 RESID 155 (V): CB 33.792 33.792 35.803 -2.011 RESID 155 (V): H 9.101 9.101 8.962 0.139 RESID 156 (V): HA 5.124 5.124 4.367 0.757 RESID 156 (V): CA 60.974 60.974 61.891 -0.917 RESID 156 (V): CB 34.934 34.934 33.850 1.084 RESID 156 (V): H 8.085 8.085 7.768 0.317 RESID 157 (W): HA 5.583 5.583 4.981 0.602 RESID 157 (W): CA 54.349 54.349 55.511 -1.162 RESID 157 (W): CB 34.325 34.325 34.127 0.198 RESID 157 (W): H 10.217 10.217 9.307 0.910 RESID 158 (L): HA 5.203 5.203 4.725 0.478 RESID 158 (L): CA 50.440 50.440 51.382 -0.942 RESID 158 (L): CB 41.222 41.222 42.981 -1.759 RESID 158 (L): H 8.041 8.041 6.926 1.115 RESID 159 (P): HA 3.721 3.721 4.316 -0.595 RESID 159 (P): CA 64.052 64.052 63.631 0.421 RESID 159 (P): CB 32.708 32.708 30.345 2.363 RESID 160 (Q): HA 3.956 3.956 4.075 -0.119 RESID 160 (Q): CA 57.278 57.278 56.211 1.067 RESID 160 (Q): CB 28.404 28.404 30.431 -2.027 RESID 160 (Q): H 8.853 8.853 8.220 0.633 RESID 161 (Y): HA 4.709 4.709 4.570 0.139 RESID 161 (Y): CA 56.464 56.464 57.745 -1.281 RESID 161 (Y): CB 42.225 42.225 39.247 2.978 RESID 162 (N): HA 3.363 3.363 3.750 -0.387 RESID 162 (N): CA 54.803 54.803 54.124 0.679 RESID 162 (N): CB 35.926 35.926 36.556 -0.630 RESID 162 (N): H 7.555 7.555 7.853 -0.298 RESID 163 (I): HA 4.561 4.561 4.355 0.206 RESID 163 (I): CA 60.430 60.430 60.631 -0.201 RESID 163 (I): CB 41.735 41.735 38.672 3.063 RESID 163 (I): H 6.216 6.216 7.269 -1.053 RESID 164 (L): HA 5.357 5.357 5.031 0.326 RESID 164 (L): CA 52.736 52.736 53.835 -1.099 RESID 164 (L): CB 46.315 46.315 45.462 0.853 RESID 164 (L): H 8.933 8.933 8.079 0.854 RESID 165 (V): HA 4.299 4.299 4.556 -0.257 RESID 165 (V): CA 62.192 62.192 60.432 1.760 RESID 165 (V): CB 30.301 30.301 30.748 -0.447 RESID 165 (V): H 10.434 10.434 8.394 2.040 RESID 166 (G): CA 45.835 45.835 46.751 -0.916 RESID 166 (G): H 8.808 8.808 8.691 0.117 RESID 167 (G): CA 45.287 45.287 44.913 0.374 RESID 167 (G): H 7.777 7.777 7.608 0.169 RESID 168 (C): HA 4.461 4.461 4.411 0.050 RESID 168 (C): CA 63.031 63.031 60.637 2.394 RESID 168 (C): CB 29.612 29.612 26.175 3.437 RESID 168 (C): H 8.204 8.204 8.616 -0.412 RESID 169 (L): HA 3.972 3.972 4.575 -0.603 RESID 169 (L): CA 56.335 56.335 58.136 -1.801 RESID 169 (L): CB 44.130 44.130 42.430 1.700 RESID 169 (L): H 6.680 6.680 7.991 -1.311 RESID 170 (V): HA 4.419 4.419 4.144 0.275 RESID 170 (V): CA 61.204 61.204 61.757 -0.553 RESID 170 (V): CB 34.117 34.117 31.888 2.229 RESID 170 (V): H 7.781 7.781 7.512 0.269 RESID 171 (K): HA 4.781 4.781 4.692 0.089 RESID 171 (K): CA 52.404 52.404 54.358 -1.954 RESID 171 (K): CB 32.301 32.301 35.494 -3.193 RESID 171 (K): H 8.488 8.488 7.924 0.564 RESID 172 (S): HA 4.594 4.594 4.491 0.103 RESID 172 (S): CA 57.699 57.699 58.068 -0.369 RESID 172 (S): CB 64.263 64.263 64.477 -0.214 RESID 172 (S): H 8.473 8.473 8.723 -0.250 RESID 173 (T): HA 3.100 3.100 3.486 -0.386 RESID 173 (T): CA 64.804 64.804 65.110 -0.306 RESID 173 (T): CB 68.111 68.111 68.344 -0.233 RESID 173 (T): H 8.275 8.275 8.699 -0.424 RESID 174 (S): HA 4.345 4.345 4.202 0.143 RESID 174 (S): CA 58.978 58.978 59.889 -0.911 RESID 174 (S): CB 63.409 63.409 62.872 0.537 RESID 174 (S): H 7.970 7.970 8.008 -0.038 RESID 175 (A): HA 4.539 4.539 4.207 0.332 RESID 175 (A): CA 52.727 52.727 52.864 -0.137 RESID 175 (A): CB 19.661 19.661 19.849 -0.188 RESID 175 (A): H 7.814 7.814 7.297 0.517 RESID 176 (K): HA 4.610 4.610 4.478 0.132 RESID 176 (K): CA 55.117 55.117 57.227 -2.110 RESID 176 (K): CB 33.117 33.117 33.687 -0.570 RESID 176 (K): H 8.914 8.914 8.750 0.164 RESID 177 (D): HA 4.690 4.690 4.691 -0.001 RESID 177 (D): CA 52.828 52.828 52.744 0.084 RESID 177 (D): CB 42.912 42.912 41.893 1.019 RESID 177 (D): H 7.867 7.867 7.600 0.267 RESID 178 (L): HA 4.029 4.029 4.306 -0.277 RESID 178 (L): CA 55.498 55.498 55.542 -0.044 RESID 178 (L): CB 42.242 42.242 42.434 -0.193 RESID 178 (L): H 8.333 8.333 8.444 -0.111 RESID 179 (G): CA 45.294 45.294 44.383 0.911 RESID 179 (G): H 8.715 8.715 7.753 0.962 RESID 180 (N): HA 4.676 4.676 4.734 -0.058 RESID 180 (N): CA 53.729 53.729 53.948 -0.219 RESID 180 (N): CB 38.246 38.246 38.532 -0.286 RESID 180 (N): H 8.855 8.855 8.605 0.250 RESID 181 (V): HA 4.751 4.751 4.677 0.074 RESID 181 (V): CA 60.486 60.486 61.090 -0.604 RESID 181 (V): CB 31.566 31.566 30.995 0.571 RESID 181 (V): H 8.524 8.524 8.354 0.170 RESID 182 (A): HA 4.154 4.154 4.214 -0.060 RESID 182 (A): CA 55.955 55.955 54.374 1.581 RESID 182 (A): CB 18.480 18.480 19.310 -0.830 RESID 182 (A): H 8.189 8.189 7.950 0.239 RESID 183 (D): HA 4.920 4.920 4.826 0.094 RESID 183 (D): CA 52.898 52.898 53.355 -0.457 RESID 183 (D): CB 41.451 41.451 40.337 1.115 RESID 183 (D): H 8.082 8.082 8.715 -0.633 RESID 184 (A): HA 4.419 4.419 4.398 0.021 RESID 184 (A): CA 51.222 51.222 51.147 0.075 RESID 184 (A): CB 22.332 22.332 22.170 0.162 RESID 184 (A): H 7.058 7.058 7.161 -0.103 RESID 185 (Y): HA 4.646 4.646 4.803 -0.157 RESID 185 (Y): CA 56.712 56.712 57.458 -0.746 RESID 185 (Y): CB 38.371 38.371 37.555 0.816 RESID 185 (Y): H 8.844 8.844 8.838 0.006 RESID 186 (V): HA 4.120 4.120 3.991 0.129 RESID 186 (V): CA 67.234 67.234 66.143 1.091 RESID 186 (V): CB 31.720 31.720 31.880 -0.160 RESID 186 (V): H 8.626 8.626 8.491 0.135 RESID 187 (N): HA 4.801 4.801 4.631 0.170 RESID 187 (N): CA 55.707 55.707 55.685 0.022 RESID 187 (N): CB 38.024 38.024 38.426 -0.402 RESID 187 (N): H 8.887 8.887 8.706 0.181 RESID 188 (E): HA 4.505 4.505 4.439 0.066 RESID 188 (E): CA 58.127 58.127 57.533 0.594 RESID 188 (E): CB 31.015 31.015 29.865 1.150 RESID 188 (E): H 7.957 7.957 7.571 0.386 RESID 189 (W): HA 4.712 4.712 4.431 0.281 RESID 189 (W): CA 59.561 59.561 60.856 -1.295 RESID 189 (W): CB 30.777 30.777 29.184 1.593 RESID 189 (W): H 8.065 8.065 8.854 -0.789 RESID 190 (S): HA 4.021 4.021 4.073 -0.052 RESID 190 (S): CA 62.020 62.020 62.250 -0.230 RESID 190 (S): CB 62.016 62.016 62.659 -0.643 RESID 190 (S): H 8.468 8.468 8.319 0.149 RESID 191 (T): HA 4.035 4.035 4.188 -0.153 RESID 191 (T): CA 66.332 66.332 65.743 0.589 RESID 191 (T): CB 68.522 68.522 68.536 -0.014 RESID 191 (T): H 7.580 7.580 7.405 0.175 RESID 192 (S): HA 4.247 4.247 4.248 -0.001 RESID 192 (S): CA 62.217 62.217 61.906 0.312 RESID 192 (S): CB 62.028 62.028 63.084 -1.056 RESID 192 (S): H 8.616 8.616 8.062 0.554 RESID 193 (I): HA 3.753 3.753 3.850 -0.097 RESID 193 (I): CA 64.397 64.397 64.165 0.233 RESID 193 (I): CB 35.777 35.777 36.928 -1.151 RESID 193 (I): H 8.172 8.172 8.502 -0.330 RESID 194 (E): HA 4.063 4.063 4.069 -0.006 RESID 194 (E): CA 60.461 60.461 59.084 1.377 RESID 194 (E): CB 29.036 29.036 29.379 -0.343 RESID 194 (E): H 8.673 8.673 7.864 0.809 RESID 195 (N): HA 4.562 4.562 4.708 -0.146 RESID 195 (N): CA 55.659 55.659 54.910 0.749 RESID 195 (N): CB 37.410 37.410 40.045 -2.635 RESID 195 (N): H 8.692 8.692 7.903 0.789 RESID 196 (V): HA 3.603 3.603 3.755 -0.152 RESID 196 (V): CA 67.544 67.544 64.717 2.827 RESID 196 (V): CB 31.517 31.517 32.128 -0.611 RESID 196 (V): H 7.775 7.775 7.469 0.306 RESID 197 (L): HA 4.012 4.012 4.540 -0.528 RESID 197 (L): CA 57.450 57.450 56.180 1.270 RESID 197 (L): CB 42.363 42.363 42.058 0.305 RESID 197 (L): H 8.167 8.167 7.894 0.273 RESID 198 (K): HA 3.963 3.963 4.239 -0.276 RESID 198 (K): CA 58.050 58.050 56.904 1.146 RESID 198 (K): CB 33.234 33.234 32.900 0.334 RESID 198 (K): H 8.043 8.043 7.777 0.266 RESID 199 (R): HA 3.622 3.622 4.058 -0.436 RESID 199 (R): CA 58.625 58.625 57.178 1.448 RESID 199 (R): CB 30.507 30.507 30.298 0.209 RESID 199 (R): H 7.119 7.119 7.744 -0.625 RESID 200 (Y): HA 4.439 4.439 4.302 0.137 RESID 200 (Y): CA 54.859 54.859 57.979 -3.120 RESID 200 (Y): CB 36.695 36.695 38.679 -1.984 RESID 200 (Y): H 7.276 7.276 7.285 -0.009 RESID 201 (R): HA 4.269 4.269 3.975 0.294 RESID 201 (R): CA 57.139 57.139 57.479 -0.340 RESID 201 (R): CB 30.719 30.719 27.662 3.057 RESID 201 (R): H 7.878 7.878 8.829 -0.951 RESID 202 (N): HA 4.990 4.990 4.967 0.023 RESID 202 (N): CA 52.524 52.524 52.863 -0.339 RESID 202 (N): CB 38.719 38.719 40.569 -1.850 RESID 202 (N): H 8.543 8.543 8.473 0.070 RESID 203 (I): HA 4.105 4.105 4.324 -0.219 RESID 203 (I): CA 62.847 62.847 62.935 -0.088 RESID 203 (I): CB 41.096 41.096 38.617 2.479 RESID 203 (I): H 8.291 8.291 7.891 0.400 RESID 204 (N): HA 5.132 5.132 4.827 0.305 RESID 204 (N): CA 54.513 54.513 53.728 0.784 RESID 204 (N): CB 39.761 39.761 40.617 -0.856 RESID 204 (N): H 9.450 9.450 8.961 0.489 RESID 205 (A): HA 5.051 5.051 4.713 0.338 RESID 205 (A): CA 51.456 51.456 51.874 -0.418 RESID 205 (A): CB 21.904 21.904 21.322 0.582 RESID 205 (A): H 7.439 7.439 7.468 -0.029 RESID 206 (V): HA 5.302 5.302 4.796 0.506 RESID 206 (V): CA 60.200 60.200 61.331 -1.131 RESID 206 (V): CB 34.559 34.559 34.293 0.266 RESID 206 (V): H 8.728 8.728 8.353 0.375 RESID 207 (V): HA 4.630 4.630 4.495 0.135 RESID 207 (V): CA 58.369 58.369 57.982 0.387 RESID 207 (V): CB 33.700 33.700 31.913 1.787 RESID 207 (V): H 9.038 9.038 8.193 0.845 RESID 208 (P): HA 4.827 4.827 4.799 0.028 RESID 208 (P): CA 62.077 62.077 62.632 -0.555 RESID 208 (P): CB 32.734 32.734 32.854 -0.120 RESID 209 (G): CA 47.753 47.753 45.444 2.309 RESID 209 (G): H 7.352 7.352 8.304 -0.952 RESID 210 (H): HA 4.493 4.493 4.922 -0.429 RESID 210 (H): CA 55.379 55.379 55.168 0.211 RESID 210 (H): CB 31.233 31.233 30.440 0.793 RESID 210 (H): H 7.733 7.733 8.197 -0.464 RESID 211 (G): CA 43.749 43.749 45.622 -1.873 RESID 211 (G): H 9.424 9.424 8.176 1.248 RESID 212 (E): HA 4.250 4.250 4.513 -0.263 RESID 212 (E): CA 57.154 57.154 55.213 1.941 RESID 212 (E): CB 30.286 30.286 31.897 -1.611 RESID 212 (E): H 8.347 8.347 8.170 0.177 RESID 213 (V): HA 3.943 3.943 4.260 -0.317 RESID 213 (V): CA 64.058 64.058 63.407 0.651 RESID 213 (V): CB 32.179 32.179 32.266 -0.086 RESID 213 (V): H 8.389 8.389 8.430 -0.041 RESID 214 (G): CA 45.688 45.688 45.555 0.133 RESID 214 (G): H 8.226 8.226 8.955 -0.729 RESID 215 (D): HA 4.913 4.913 4.661 0.252 RESID 215 (D): CA 52.726 52.726 52.759 -0.033 RESID 215 (D): CB 41.601 41.601 41.870 -0.269 RESID 215 (D): H 8.448 8.448 7.622 0.826 RESID 216 (K): HA 3.996 3.996 4.119 -0.123 RESID 216 (K): CA 59.964 59.964 59.158 0.806 RESID 216 (K): CB 32.526 32.526 32.399 0.127 RESID 216 (K): H 8.721 8.721 8.852 -0.131 RESID 217 (G): CA 47.213 47.213 46.935 0.278 RESID 217 (G): H 9.322 9.322 8.680 0.642 RESID 218 (L): HA 4.324 4.324 3.969 0.355 RESID 218 (L): CA 59.510 59.510 57.624 1.886 RESID 218 (L): CB 41.443 41.443 41.597 -0.154 RESID 218 (L): H 8.558 8.558 7.940 0.618 RESID 219 (L): HA 4.090 4.090 4.059 0.031 RESID 219 (L): CA 59.777 59.777 58.196 1.581 RESID 219 (L): CB 40.352 40.352 41.622 -1.270 RESID 219 (L): H 8.046 8.046 7.661 0.385 RESID 220 (L): HA 4.113 4.113 3.897 0.216 RESID 220 (L): CA 57.987 57.987 57.948 0.039 RESID 220 (L): CB 40.157 40.157 41.480 -1.323 RESID 220 (L): H 7.055 7.055 7.245 -0.190 RESID 221 (H): HA 4.519 4.519 4.236 0.283 RESID 221 (H): CA 58.962 58.962 59.698 -0.736 RESID 221 (H): CB 30.178 30.178 30.046 0.132 RESID 221 (H): H 8.837 8.837 8.634 0.203 RESID 222 (T): HA 4.479 4.479 3.668 0.811 RESID 222 (T): CA 68.781 68.781 67.433 1.348 RESID 222 (T): CB 68.705 68.705 68.697 0.008 RESID 222 (T): H 7.730 7.730 8.303 -0.573 RESID 223 (L): HA 3.943 3.943 3.729 0.214 RESID 223 (L): CA 58.362 58.362 58.197 0.165 RESID 223 (L): CB 41.393 41.393 41.216 0.177 RESID 223 (L): H 7.548 7.548 7.516 0.032 RESID 224 (D): HA 4.376 4.376 4.340 0.036 RESID 224 (D): CA 57.584 57.584 56.972 0.612 RESID 224 (D): CB 40.297 40.297 40.618 -0.321 RESID 224 (D): H 7.728 7.728 7.473 0.255 RESID 225 (L): HA 3.987 3.987 3.944 0.043 RESID 225 (L): CA 56.306 56.306 56.715 -0.409 RESID 225 (L): CB 42.213 42.213 41.863 0.350 RESID 225 (L): H 7.474 7.474 7.221 0.253 RESID 226 (L): HA 4.044 4.044 4.115 -0.071 RESID 226 (L): CA 55.298 55.298 55.761 -0.464 RESID 226 (L): CB 43.788 43.788 42.274 1.514 RESID 226 (L): H 7.090 7.090 7.162 -0.072 N HA C CA CB H RESID 4 (V): ----- 0.301 ----- -0.770 ----- -0.033 RESID 5 (E): ----- -0.172 ----- 0.299 -0.274 ----- RESID 6 (K): ----- -0.305 ----- -0.232 -1.459 -0.066 RESID 7 (T): ----- -0.485 ----- 2.173 -0.748 0.310 RESID 8 (V): ----- 1.124 ----- -1.128 3.445 -0.585 RESID 9 (I): ----- 0.201 ----- 0.649 2.028 0.974 RESID 10 (K): ----- 0.575 ----- -0.396 0.611 0.468 RESID 11 (N): ----- -0.006 ----- -1.070 -1.401 0.173 RESID 12 (E): ----- -0.097 ----- 1.981 0.342 0.320 RESID 13 (T): ----- -0.153 ----- -1.756 -1.104 -0.710 RESID 14 (G): ----- ----- ----- 1.336 ----- -0.261 RESID 15 (T): ----- 0.175 ----- -2.857 0.698 0.235 RESID 16 (I): ----- -0.238 ----- 1.851 -0.745 -0.118 RESID 17 (S): ----- 0.344 ----- -1.769 0.999 0.563 RESID 18 (I): ----- 0.622 ----- 0.133 -1.786 0.624 RESID 19 (S): ----- 1.228 ----- -1.070 0.552 0.700 RESID 20 (Q): ----- 0.868 ----- 1.954 0.987 0.363 RESID 21 (L): ----- 0.216 ----- 1.387 -0.116 0.257 RESID 22 (N): ----- -0.322 ----- 0.159 -0.442 0.524 RESID 23 (K): ----- -0.035 ----- 0.748 -0.186 ----- RESID 24 (N): ----- 0.275 ----- 2.120 1.987 0.158 RESID 25 (V): ----- 0.265 ----- 1.683 0.780 0.627 RESID 26 (W): ----- 0.093 ----- -0.453 -2.982 0.240 RESID 27 (V): ----- 0.276 ----- 0.743 0.508 1.220 RESID 28 (H): ----- 0.215 ----- 0.261 1.544 -0.158 RESID 29 (T): ----- 0.905 ----- -0.053 1.582 0.243 RESID 30 (E): ----- 0.402 ----- 1.074 ----- 0.299 RESID 31 (L): ----- -0.251 ----- 0.179 -2.833 0.670 RESID 32 (G): ----- ----- ----- -0.872 ----- 0.304 RESID 33 (S): ----- 0.350 ----- -0.449 -1.872 -0.230 RESID 34 (F): ----- 0.103 ----- -0.551 1.978 0.150 RESID 35 (N): ----- -0.175 ----- -1.721 0.351 ----- RESID 36 (G): ----- ----- ----- 0.183 ----- 0.270 RESID 37 (E): ----- 0.217 ----- -0.317 0.202 -0.049 RESID 38 (A): ----- 0.457 ----- -0.849 -0.582 0.133 RESID 39 (V): ----- 0.202 ----- 0.933 0.156 0.573 RESID 40 (P): ----- 0.494 ----- -0.322 -0.830 ----- RESID 41 (S): ----- -0.088 ----- 1.364 0.396 0.273 RESID 42 (N): ----- 1.606 ----- -1.971 3.039 -0.050 RESID 43 (G): ----- ----- ----- -0.298 ----- 0.664 RESID 44 (L): ----- 0.800 ----- -2.562 2.460 1.304 RESID 45 (V): ----- -0.574 ----- 1.538 -1.341 1.002 RESID 46 (L): ----- 0.272 ----- -0.522 -1.062 0.877 RESID 47 (N): ----- 0.143 ----- 0.914 -0.248 0.641 RESID 48 (T): ----- 0.835 ----- -1.029 1.636 -0.373 RESID 49 (S): ----- -0.311 ----- 1.895 0.420 ----- RESID 50 (K): ----- 0.175 ----- -0.495 -0.628 0.813 RESID 51 (G): ----- ----- ----- 0.111 ----- -0.175 RESID 52 (L): ----- 0.453 ----- -1.384 1.281 1.065 RESID 53 (V): ----- 0.338 ----- -1.038 -1.004 0.967 RESID 54 (L): ----- 0.523 ----- -0.516 -0.171 -0.314 RESID 55 (V): ----- 0.501 ----- 0.872 -0.509 0.611 RESID 56 (D): ----- 0.019 ----- 5.289 -0.590 1.709 RESID 57 (S): ----- -0.074 ----- -4.004 1.776 0.223 RESID 58 (S): ----- -0.103 ----- 0.068 -0.765 -0.652 RESID 59 (W): ----- -0.536 ----- -1.665 0.734 -1.309 RESID 60 (D): ----- -0.511 ----- -0.727 -1.963 -0.252 RESID 61 (D): ----- 0.245 ----- 1.267 1.439 0.243 RESID 62 (K): ----- -0.077 ----- 1.388 -0.179 -0.182 RESID 63 (L): ----- -0.040 ----- 0.372 1.270 2.122 RESID 64 (T): ----- 0.349 ----- 1.477 0.078 -0.687 RESID 65 (K): ----- -0.278 ----- 1.352 0.167 1.004 RESID 66 (E): ----- -0.116 ----- 2.708 -0.625 -0.225 RESID 67 (L): ----- -0.324 ----- 2.521 -2.058 0.942 RESID 68 (I): ----- -0.225 ----- 0.191 0.016 -0.084 RESID 69 (E): ----- -0.068 ----- ----- ----- 0.474 RESID 70 (M): ----- -0.166 ----- 0.868 0.660 1.066 RESID 71 (V): ----- 0.218 ----- 0.291 -0.315 1.171 RESID 72 (E): ----- 0.026 ----- 3.749 0.914 1.082 RESID 73 (K): ----- -0.274 ----- 1.526 -1.629 -0.239 RESID 74 (K): ----- -0.352 ----- 1.055 -1.109 ----- RESID 75 (F): ----- -0.039 ----- 1.880 0.827 0.799 RESID 76 (Q): ----- 0.034 ----- -0.182 -0.249 -0.467 RESID 77 (K): ----- 0.063 ----- 0.300 0.910 -0.640 RESID 78 (R): ----- -0.218 ----- -0.059 -0.116 -0.228 RESID 79 (V): ----- 0.248 ----- -0.098 -0.701 1.089 RESID 80 (T): ----- 0.109 ----- 1.651 -1.385 0.789 RESID 81 (D): ----- 0.590 ----- -0.890 2.857 -0.490 RESID 82 (V): ----- 0.769 ----- -1.622 2.707 0.303 RESID 83 (I): ----- 0.387 ----- -0.969 2.724 -0.058 RESID 84 (I): ----- 0.592 ----- -0.510 -0.750 -0.048 RESID 85 (T): ----- 0.182 ----- 0.363 -0.049 2.435 RESID 86 (H): ----- -0.311 ----- 5.039 -3.660 -0.034 RESID 87 (A): ----- -0.007 ----- 0.329 -1.320 0.343 RESID 88 (H): ----- 0.772 ----- -2.448 1.237 -1.433 RESID 89 (A): ----- -0.531 ----- 0.501 0.615 0.204 RESID 90 (D): ----- -1.691 ----- 2.840 -3.709 -0.241 RESID 91 (R): ----- -0.389 ----- -1.908 ----- -1.104 RESID 92 (I): ----- -0.637 ----- 0.592 5.615 -0.564 RESID 93 (G): ----- ----- ----- -0.380 ----- 0.600 RESID 94 (G): ----- ----- ----- 0.894 ----- -0.565 RESID 95 (I): ----- 0.297 ----- -0.667 -0.122 -0.198 RESID 96 (K): ----- -0.190 ----- 2.581 -0.394 1.157 RESID 97 (T): ----- -0.272 ----- 1.400 -0.860 0.276 RESID 98 (L): ----- -0.178 ----- 0.424 -2.271 -0.550 RESID 99 (K): ----- -0.255 ----- 3.419 0.107 0.990 RESID 100 (E): ----- -0.328 ----- 1.861 -1.949 0.613 RESID 101 (R): ----- -0.102 ----- -0.352 0.948 -0.243 RESID 102 (G): ----- ----- ----- 1.288 ----- -0.421 RESID 103 (I): ----- -0.591 ----- 0.970 -0.599 0.439 RESID 104 (K): ----- -0.429 ----- 2.907 -0.566 -0.945 RESID 105 (A): ----- 0.278 ----- -1.042 -0.814 -0.056 RESID 106 (H): ----- 0.705 ----- -1.339 -0.699 1.385 RESID 107 (S): ----- 0.250 ----- 1.322 2.353 0.216 RESID 108 (T): ----- 0.540 ----- 0.208 0.479 1.619 RESID 109 (A): ----- -0.037 ----- 1.290 -0.701 0.218 RESID 110 (L): ----- 0.147 ----- 0.316 -1.065 0.639 RESID 111 (T): ----- -0.070 ----- -0.098 -1.005 0.553 RESID 112 (A): ----- -0.452 ----- 1.555 -1.057 -0.225 RESID 113 (E): ----- -0.016 ----- 0.303 0.128 0.427 RESID 114 (L): ----- -0.210 ----- 1.368 -0.899 0.963 RESID 115 (A): ----- -0.005 ----- 0.827 0.187 1.298 RESID 116 (K): ----- 0.295 ----- 0.545 0.462 -0.103 RESID 117 (K): ----- ----- ----- ----- 0.429 0.190 RESID 118 (N): ----- 0.171 ----- -0.887 -1.208 -0.138 RESID 119 (G): ----- ----- ----- 1.125 ----- -0.182 RESID 120 (Y): ----- 0.514 ----- -1.391 1.642 1.032 RESID 121 (E): ----- -0.224 ----- 0.567 0.275 -0.812 RESID 122 (E): ----- 0.275 ----- -1.211 2.216 0.130 RESID 123 (P): ----- 0.313 ----- -0.673 -1.544 ----- RESID 124 (L): ----- -0.036 ----- 1.480 2.300 0.545 RESID 125 (G): ----- ----- ----- 1.590 ----- -0.465 RESID 126 (D): ----- -0.361 ----- 0.040 -1.867 1.747 RESID 127 (L): ----- -0.282 ----- 1.409 -4.415 0.984 RESID 128 (Q): ----- -0.018 ----- -1.177 -0.250 -0.174 RESID 129 (T): ----- 0.412 ----- 3.267 -1.210 -0.102 RESID 130 (V): ----- 0.862 ----- 0.322 0.296 -0.231 RESID 131 (T): ----- 0.156 ----- 0.922 -0.292 -0.393 RESID 132 (N): ----- 0.258 ----- 0.138 2.295 0.225 RESID 133 (L): ----- 0.167 ----- -0.758 2.891 0.947 RESID 134 (K): ----- 0.186 ----- -0.037 0.299 0.259 RESID 135 (F): ----- 0.069 ----- -1.240 1.576 0.438 RESID 136 (G): ----- ----- ----- 2.994 ----- 0.833 RESID 137 (N): ----- 0.314 ----- -0.807 0.173 ----- RESID 138 (M): ----- 0.369 ----- 0.337 -1.528 0.504 RESID 139 (K): ----- 0.028 ----- 0.668 0.731 -0.558 RESID 140 (V): ----- -0.140 ----- 0.986 0.775 -0.104 RESID 141 (E): ----- 0.602 ----- -0.988 0.246 0.267 RESID 142 (T): ----- 0.658 ----- -1.906 -1.102 0.983 RESID 143 (F): ----- 1.301 ----- -3.561 0.036 ----- RESID 144 (Y): ----- 0.357 ----- -0.269 -0.777 0.942 RESID 145 (P): ----- -0.451 ----- -1.046 -0.211 ----- RESID 146 (G): ----- ----- ----- -0.858 ----- ----- RESID 147 (K): ----- -0.303 ----- 0.473 1.319 -0.172 RESID 148 (G): ----- ----- ----- 1.640 ----- 0.065 RESID 149 (H): ----- -0.688 ----- 1.096 -2.925 -0.890 RESID 150 (T): ----- 0.081 ----- 0.451 1.343 0.477 RESID 151 (E): ----- -0.387 ----- -1.399 0.769 0.676 RESID 152 (D): ----- -0.106 ----- 2.415 2.669 1.387 RESID 153 (N): ----- -0.021 ----- 1.043 -0.752 -1.159 RESID 154 (I): ----- 0.748 ----- 0.388 0.411 0.505 RESID 155 (V): ----- 0.449 ----- -1.063 -2.011 0.139 RESID 156 (V): ----- 0.757 ----- -0.917 1.084 0.317 RESID 157 (W): ----- 0.602 ----- -1.162 0.198 0.910 RESID 158 (L): ----- 0.478 ----- -0.942 -1.759 1.115 RESID 159 (P): ----- -0.595 ----- 0.421 2.363 ----- RESID 160 (Q): ----- -0.119 ----- 1.067 -2.027 0.633 RESID 161 (Y): ----- 0.139 ----- -1.281 2.978 ----- RESID 162 (N): ----- -0.387 ----- 0.679 -0.630 -0.298 RESID 163 (I): ----- 0.206 ----- -0.201 3.063 -1.053 RESID 164 (L): ----- 0.326 ----- -1.099 0.853 0.854 RESID 165 (V): ----- -0.257 ----- 1.760 -0.447 2.040 RESID 166 (G): ----- ----- ----- -0.916 ----- 0.117 RESID 167 (G): ----- ----- ----- 0.374 ----- 0.169 RESID 168 (C): ----- 0.050 ----- 2.394 3.437 -0.412 RESID 169 (L): ----- -0.603 ----- -1.801 1.700 -1.311 RESID 170 (V): ----- 0.275 ----- -0.553 2.229 0.269 RESID 171 (K): ----- 0.089 ----- -1.954 -3.193 0.564 RESID 172 (S): ----- 0.103 ----- -0.369 -0.214 -0.250 RESID 173 (T): ----- -0.386 ----- -0.306 -0.233 -0.424 RESID 174 (S): ----- 0.143 ----- -0.911 0.537 -0.038 RESID 175 (A): ----- 0.332 ----- -0.137 -0.188 0.517 RESID 176 (K): ----- 0.132 ----- -2.110 -0.570 0.164 RESID 177 (D): ----- -0.001 ----- 0.084 1.019 0.267 RESID 178 (L): ----- -0.277 ----- -0.044 -0.193 -0.111 RESID 179 (G): ----- ----- ----- 0.911 ----- 0.962 RESID 180 (N): ----- -0.058 ----- -0.219 -0.286 0.250 RESID 181 (V): ----- 0.074 ----- -0.604 0.571 0.170 RESID 182 (A): ----- -0.060 ----- 1.581 -0.830 0.239 RESID 183 (D): ----- 0.094 ----- -0.457 1.115 -0.633 RESID 184 (A): ----- 0.021 ----- 0.075 0.162 -0.103 RESID 185 (Y): ----- -0.157 ----- -0.746 0.816 0.006 RESID 186 (V): ----- 0.129 ----- 1.091 -0.160 0.135 RESID 187 (N): ----- 0.170 ----- 0.022 -0.402 0.181 RESID 188 (E): ----- 0.066 ----- 0.594 1.150 0.386 RESID 189 (W): ----- 0.281 ----- -1.295 1.593 -0.789 RESID 190 (S): ----- -0.052 ----- -0.230 -0.643 0.149 RESID 191 (T): ----- -0.153 ----- 0.589 -0.014 0.175 RESID 192 (S): ----- -0.001 ----- 0.312 -1.056 0.554 RESID 193 (I): ----- -0.097 ----- 0.233 -1.151 -0.330 RESID 194 (E): ----- -0.006 ----- 1.377 -0.343 0.809 RESID 195 (N): ----- -0.146 ----- 0.749 -2.635 0.789 RESID 196 (V): ----- -0.152 ----- 2.827 -0.611 0.306 RESID 197 (L): ----- -0.528 ----- 1.270 0.305 0.273 RESID 198 (K): ----- -0.276 ----- 1.146 0.334 0.266 RESID 199 (R): ----- -0.436 ----- 1.448 0.209 -0.625 RESID 200 (Y): ----- 0.137 ----- -3.120 -1.984 -0.009 RESID 201 (R): ----- 0.294 ----- -0.340 3.057 -0.951 RESID 202 (N): ----- 0.023 ----- -0.339 -1.850 0.070 RESID 203 (I): ----- -0.219 ----- -0.088 2.479 0.400 RESID 204 (N): ----- 0.305 ----- 0.784 -0.856 0.489 RESID 205 (A): ----- 0.338 ----- -0.418 0.582 -0.029 RESID 206 (V): ----- 0.506 ----- -1.131 0.266 0.375 RESID 207 (V): ----- 0.135 ----- 0.387 1.787 0.845 RESID 208 (P): ----- 0.028 ----- -0.555 -0.120 ----- RESID 209 (G): ----- ----- ----- 2.309 ----- -0.952 RESID 210 (H): ----- -0.429 ----- 0.211 0.793 -0.464 RESID 211 (G): ----- ----- ----- -1.873 ----- 1.248 RESID 212 (E): ----- -0.263 ----- 1.941 -1.611 0.177 RESID 213 (V): ----- -0.317 ----- 0.651 -0.086 -0.041 RESID 214 (G): ----- ----- ----- 0.133 ----- -0.729 RESID 215 (D): ----- 0.252 ----- -0.033 -0.269 0.826 RESID 216 (K): ----- -0.123 ----- 0.806 0.127 -0.131 RESID 217 (G): ----- ----- ----- 0.278 ----- 0.642 RESID 218 (L): ----- 0.355 ----- 1.886 -0.154 0.618 RESID 219 (L): ----- 0.031 ----- 1.581 -1.270 0.385 RESID 220 (L): ----- 0.216 ----- 0.039 -1.323 -0.190 RESID 221 (H): ----- 0.283 ----- -0.736 0.132 0.203 RESID 222 (T): ----- 0.811 ----- 1.348 0.008 -0.573 RESID 223 (L): ----- 0.214 ----- 0.165 0.177 0.032 RESID 224 (D): ----- 0.036 ----- 0.612 -0.321 0.255 RESID 225 (L): ----- 0.043 ----- -0.409 0.350 0.253 RESID 226 (L): ----- -0.071 ----- -0.464 1.514 -0.072 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 243 Average Difference: -0.071 +/- 0.443 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: 1.396 ppm Count: 222 Average Difference: -0.239 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 199 Average Difference: -0.065 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 210 Average Difference: -0.232 +/- 0.643 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.653 -0.248 RESID 3 (K): CA 56.151 56.151 55.945 0.206 RESID 3 (K): H 8.477 8.477 8.310 0.167 RESID 4 (V): HA 4.189 4.189 4.278 -0.089 RESID 4 (V): CA 62.161 62.161 62.271 -0.110 RESID 4 (V): H 8.249 8.249 8.281 -0.032 RESID 5 (E): HA 4.400 4.400 4.464 -0.064 RESID 5 (E): CA 56.208 56.208 56.232 -0.024 RESID 5 (E): CB 30.651 30.651 32.071 -1.419 RESID 6 (K): HA 4.461 4.461 4.102 0.359 RESID 6 (K): CA 56.066 56.066 56.872 -0.806 RESID 6 (K): CB 33.256 33.256 32.092 1.164 RESID 6 (K): H 8.391 8.391 8.566 -0.175 RESID 7 (T): HA 4.325 4.325 4.710 -0.385 RESID 7 (T): CA 63.394 63.394 61.015 2.379 RESID 7 (T): CB 69.625 69.625 71.319 -1.694 RESID 7 (T): H 8.378 8.378 8.156 0.222 RESID 8 (V): HA 5.177 5.177 3.987 1.190 RESID 8 (V): CA 61.341 61.341 63.118 -1.777 RESID 8 (V): CB 34.907 34.907 31.470 3.437 RESID 8 (V): H 8.160 8.160 8.595 -0.435 RESID 9 (I): HA 4.512 4.512 4.317 0.195 RESID 9 (I): CA 60.353 60.353 59.630 0.723 RESID 9 (I): CB 40.270 40.270 38.338 1.932 RESID 9 (I): H 9.317 9.317 8.439 0.878 RESID 10 (K): HA 5.603 5.603 5.026 0.577 RESID 10 (K): CA 54.527 54.527 54.684 -0.158 RESID 10 (K): CB 37.068 37.068 36.229 0.839 RESID 10 (K): H 8.585 8.585 8.192 0.393 RESID 11 (N): HA 4.827 4.827 4.789 0.038 RESID 11 (N): CA 51.781 51.781 52.547 -0.766 RESID 11 (N): CB 37.655 37.655 40.726 -3.071 RESID 11 (N): H 8.480 8.480 8.242 0.238 RESID 12 (E): HA 4.097 4.097 4.061 0.036 RESID 12 (E): CA 60.285 60.285 59.040 1.245 RESID 12 (E): CB 29.696 29.696 29.272 0.424 RESID 12 (E): H 8.954 8.954 8.930 0.024 RESID 13 (T): HA 4.349 4.349 4.319 0.030 RESID 13 (T): CA 61.505 61.505 62.450 -0.945 RESID 13 (T): CB 69.555 69.555 69.698 -0.143 RESID 13 (T): H 7.458 7.458 7.794 -0.336 RESID 14 (G): CA 46.221 46.221 44.956 1.265 RESID 14 (G): H 7.697 7.697 8.005 -0.308 RESID 15 (T): HA 4.224 4.224 4.074 0.150 RESID 15 (T): CA 63.060 63.060 65.319 -2.259 RESID 15 (T): CB 70.027 70.027 69.305 0.722 RESID 15 (T): H 8.184 8.184 7.855 0.329 RESID 16 (I): HA 5.043 5.043 5.159 -0.116 RESID 16 (I): CA 61.327 61.327 59.565 1.762 RESID 16 (I): CB 41.857 41.857 42.050 -0.193 RESID 16 (I): H 7.896 7.896 7.809 0.087 RESID 17 (S): HA 5.620 5.620 5.269 0.351 RESID 17 (S): CA 56.386 56.386 57.826 -1.440 RESID 17 (S): CB 66.695 66.695 65.795 0.900 RESID 17 (S): H 9.189 9.189 8.426 0.763 RESID 18 (I): HA 5.915 5.915 5.240 0.675 RESID 18 (I): CA 59.398 59.398 59.371 0.027 RESID 18 (I): CB 40.734 40.734 42.142 -1.408 RESID 18 (I): H 9.456 9.456 8.875 0.581 RESID 19 (S): HA 5.696 5.696 4.395 1.301 RESID 19 (S): CA 56.332 56.332 57.328 -0.996 RESID 19 (S): CB 65.676 65.676 65.023 0.653 RESID 19 (S): H 9.407 9.407 8.688 0.719 RESID 20 (Q): HA 2.930 2.930 2.125 0.805 RESID 20 (Q): CA 58.384 58.384 56.344 2.040 RESID 20 (Q): CB 29.037 29.037 28.087 0.950 RESID 20 (Q): H 8.378 8.378 7.967 0.411 RESID 21 (L): HA 4.521 4.521 4.342 0.179 RESID 21 (L): CA 56.288 56.288 55.487 0.801 RESID 21 (L): CB 42.822 42.822 42.946 -0.124 RESID 21 (L): H 8.653 8.653 8.390 0.263 RESID 22 (N): HA 4.484 4.484 4.782 -0.298 RESID 22 (N): CA 52.416 52.416 52.827 -0.411 RESID 22 (N): CB 39.386 39.386 39.434 -0.048 RESID 22 (N): H 8.300 8.300 8.065 0.235 RESID 23 (K): HA 3.998 3.998 4.047 -0.049 RESID 23 (K): CA 60.115 60.115 60.115 -0.000 RESID 23 (K): CB 32.364 32.364 31.181 1.183 RESID 24 (N): HA 5.214 5.214 4.791 0.423 RESID 24 (N): CA 54.183 54.183 54.017 0.166 RESID 24 (N): CB 40.607 40.607 39.384 1.223 RESID 24 (N): H 8.401 8.401 8.226 0.175 RESID 25 (V): HA 4.889 4.889 4.222 0.667 RESID 25 (V): CA 62.557 62.557 63.399 -0.842 RESID 25 (V): CB 33.866 33.866 32.117 1.749 RESID 25 (V): H 7.683 7.683 6.912 0.771 RESID 26 (W): HA 5.391 5.391 5.310 0.081 RESID 26 (W): CA 55.442 55.442 55.623 -0.181 RESID 26 (W): CB 31.048 31.048 33.596 -2.548 RESID 26 (W): H 9.543 9.543 9.134 0.409 RESID 27 (V): HA 4.849 4.849 4.587 0.262 RESID 27 (V): CA 61.778 61.778 60.893 0.885 RESID 27 (V): CB 34.214 34.214 33.203 1.011 RESID 27 (V): H 9.990 9.990 8.725 1.265 RESID 28 (H): HA 5.792 5.792 5.541 0.251 RESID 28 (H): CA 53.735 53.735 53.580 0.155 RESID 28 (H): CB 32.822 32.822 31.519 1.303 RESID 28 (H): H 8.539 8.539 8.705 -0.166 RESID 29 (T): HA 6.150 6.150 5.073 1.077 RESID 29 (T): CA 61.191 61.191 61.331 -0.140 RESID 29 (T): CB 72.886 72.886 71.249 1.637 RESID 29 (T): H 9.426 9.426 8.862 0.564 RESID 30 (E): HA 6.002 6.002 5.616 0.386 RESID 30 (E): CA 54.716 54.716 53.655 1.061 RESID 30 (E): H 8.932 8.932 8.378 0.554 RESID 31 (L): HA 4.670 4.670 4.912 -0.242 RESID 31 (L): CA 53.856 53.856 54.160 -0.304 RESID 31 (L): CB 42.507 42.507 45.465 -2.958 RESID 31 (L): H 8.724 8.724 8.020 0.704 RESID 32 (G): CA 42.653 42.653 44.096 -1.443 RESID 32 (G): H 8.197 8.197 7.725 0.472 RESID 33 (S): HA 4.927 4.927 4.143 0.784 RESID 33 (S): CA 56.653 56.653 59.416 -2.763 RESID 33 (S): CB 63.986 63.986 63.126 0.860 RESID 33 (S): H 7.519 7.519 8.452 -0.933 RESID 34 (F): HA 4.730 4.730 4.472 0.258 RESID 34 (F): CA 57.640 57.640 56.367 1.273 RESID 34 (F): CB 41.378 41.378 39.002 2.376 RESID 34 (F): H 8.754 8.754 8.663 0.091 RESID 35 (N): HA 4.270 4.270 4.491 -0.221 RESID 35 (N): CA 53.816 53.816 53.615 0.201 RESID 35 (N): CB 37.514 37.514 38.380 -0.866 RESID 36 (G): CA 45.483 45.483 44.766 0.717 RESID 36 (G): H 8.494 8.494 8.135 0.359 RESID 37 (E): HA 4.624 4.624 4.511 0.113 RESID 37 (E): CA 54.568 54.568 55.254 -0.686 RESID 37 (E): CB 32.392 32.392 32.033 0.359 RESID 37 (E): H 7.754 7.754 8.169 -0.415 RESID 38 (A): HA 4.914 4.914 4.276 0.638 RESID 38 (A): CA 51.302 51.302 53.157 -1.855 RESID 38 (A): CB 19.199 19.199 19.402 -0.203 RESID 38 (A): H 8.453 8.453 8.634 -0.181 RESID 39 (V): HA 4.789 4.789 4.436 0.353 RESID 39 (V): CA 58.905 58.905 59.138 -0.233 RESID 39 (V): CB 34.860 34.860 34.751 0.109 RESID 39 (V): H 8.447 8.447 7.737 0.710 RESID 40 (P): HA 5.799 5.799 5.266 0.533 RESID 40 (P): CA 62.313 62.313 62.518 -0.205 RESID 40 (P): CB 32.383 32.383 32.658 -0.275 RESID 41 (S): HA 4.786 4.786 4.873 -0.087 RESID 41 (S): CA 57.995 57.995 56.130 1.865 RESID 41 (S): CB 65.219 65.219 64.632 0.588 RESID 41 (S): H 9.150 9.150 8.961 0.189 RESID 42 (N): HA 6.324 6.324 4.646 1.678 RESID 42 (N): CA 51.229 51.229 53.439 -2.210 RESID 42 (N): CB 42.875 42.875 39.543 3.332 RESID 42 (N): H 8.497 8.497 8.499 -0.002 RESID 43 (G): CA 44.119 44.119 44.279 -0.161 RESID 43 (G): H 8.680 8.680 8.084 0.596 RESID 44 (L): HA 5.738 5.738 4.983 0.755 RESID 44 (L): CA 53.088 53.088 55.534 -2.446 RESID 44 (L): CB 49.706 49.706 47.178 2.528 RESID 44 (L): H 9.087 9.087 7.882 1.205 RESID 45 (V): HA 4.574 4.574 5.145 -0.571 RESID 45 (V): CA 62.195 62.195 60.723 1.472 RESID 45 (V): CB 34.244 34.244 35.395 -1.151 RESID 45 (V): H 10.055 10.055 8.973 1.082 RESID 46 (L): HA 5.150 5.150 4.821 0.329 RESID 46 (L): CA 52.895 52.895 53.310 -0.415 RESID 46 (L): CB 42.210 42.210 43.178 -0.968 RESID 46 (L): H 9.551 9.551 8.733 0.818 RESID 47 (N): HA 4.692 4.692 4.576 0.116 RESID 47 (N): CA 52.184 52.184 51.259 0.925 RESID 47 (N): CB 37.987 37.987 37.290 0.697 RESID 47 (N): H 8.851 8.851 8.202 0.649 RESID 48 (T): HA 5.213 5.213 4.323 0.890 RESID 48 (T): CA 60.090 60.090 61.936 -1.846 RESID 48 (T): CB 71.958 71.958 69.740 2.218 RESID 48 (T): H 7.355 7.355 7.288 0.067 RESID 49 (S): HA 4.309 4.309 4.695 -0.386 RESID 49 (S): CA 60.304 60.304 58.712 1.592 RESID 49 (S): CB 62.910 62.910 63.033 -0.123 RESID 50 (K): HA 4.717 4.717 4.519 0.198 RESID 50 (K): CA 54.915 54.915 55.972 -1.057 RESID 50 (K): CB 33.337 33.337 33.778 -0.441 RESID 50 (K): H 8.146 8.146 7.280 0.866 RESID 51 (G): CA 44.595 44.595 44.403 0.192 RESID 51 (G): H 7.324 7.324 7.528 -0.204 RESID 52 (L): HA 5.201 5.201 4.551 0.650 RESID 52 (L): CA 53.686 53.686 55.709 -2.023 RESID 52 (L): CB 44.123 44.123 42.521 1.602 RESID 52 (L): H 9.021 9.021 7.952 1.069 RESID 53 (V): HA 4.881 4.881 4.595 0.286 RESID 53 (V): CA 59.764 59.764 60.871 -1.107 RESID 53 (V): CB 34.605 34.605 35.495 -0.890 RESID 53 (V): H 8.604 8.604 7.680 0.924 RESID 54 (L): HA 5.663 5.663 5.128 0.535 RESID 54 (L): CA 52.640 52.640 53.211 -0.571 RESID 54 (L): CB 43.750 43.750 43.508 0.242 RESID 54 (L): H 8.580 8.580 8.878 -0.298 RESID 55 (V): HA 4.390 4.390 3.889 0.501 RESID 55 (V): CA 64.123 64.123 63.111 1.012 RESID 55 (V): CB 31.141 31.141 31.569 -0.428 RESID 55 (V): H 9.383 9.383 8.760 0.623 RESID 56 (D): HA 4.671 4.671 4.686 -0.015 RESID 56 (D): CA 58.477 58.477 53.124 5.353 RESID 56 (D): CB 41.676 41.676 41.998 -0.322 RESID 56 (D): H 9.295 9.295 7.591 1.704 RESID 57 (S): HA 4.403 4.403 4.473 -0.070 RESID 57 (S): CA 55.002 55.002 59.029 -4.027 RESID 57 (S): CB 65.986 65.986 63.857 2.129 RESID 57 (S): H 8.292 8.292 8.056 0.236 RESID 58 (S): HA 4.451 4.451 4.996 -0.545 RESID 58 (S): CA 57.535 57.535 57.474 0.061 RESID 58 (S): CB 64.055 64.055 65.192 -1.137 RESID 58 (S): H 7.694 7.694 8.398 -0.704 RESID 59 (W): HA 4.256 4.256 4.893 -0.637 RESID 59 (W): CA 58.455 58.455 60.219 -1.764 RESID 59 (W): CB 31.091 31.091 30.355 0.736 RESID 59 (W): H 7.501 7.501 8.698 -1.197 RESID 60 (D): HA 4.609 4.609 5.043 -0.434 RESID 60 (D): CA 52.535 52.535 53.757 -1.222 RESID 60 (D): CB 42.808 42.808 43.922 -1.114 RESID 60 (D): H 7.353 7.353 7.859 -0.506 RESID 61 (D): HA 4.589 4.589 4.320 0.269 RESID 61 (D): CA 59.208 59.208 58.426 0.782 RESID 61 (D): CB 42.248 42.248 40.751 1.497 RESID 61 (D): H 8.815 8.815 8.680 0.135 RESID 62 (K): HA 4.097 4.097 4.112 -0.015 RESID 62 (K): CA 60.055 60.055 58.514 1.541 RESID 62 (K): CB 32.142 32.142 32.341 -0.199 RESID 62 (K): H 8.207 8.207 8.432 -0.225 RESID 63 (L): HA 4.212 4.212 4.297 -0.085 RESID 63 (L): CA 57.786 57.786 57.395 0.391 RESID 63 (L): CB 43.917 43.917 42.824 1.093 RESID 63 (L): H 9.540 9.540 7.442 2.098 RESID 64 (T): HA 4.240 4.240 3.888 0.352 RESID 64 (T): CA 67.679 67.679 66.020 1.659 RESID 64 (T): CB 68.510 68.510 68.490 0.020 RESID 64 (T): H 7.694 7.694 8.246 -0.552 RESID 65 (K): HA 3.685 3.685 3.988 -0.303 RESID 65 (K): CA 61.029 61.029 59.449 1.580 RESID 65 (K): CB 32.490 32.490 32.409 0.081 RESID 65 (K): H 8.611 8.611 7.620 0.991 RESID 66 (E): HA 4.056 4.056 4.211 -0.155 RESID 66 (E): CA 59.828 59.828 57.298 2.530 RESID 66 (E): CB 29.380 29.380 30.033 -0.653 RESID 66 (E): H 7.582 7.582 7.736 -0.154 RESID 67 (L): HA 4.041 4.041 4.250 -0.209 RESID 67 (L): CA 58.644 58.644 56.468 2.176 RESID 67 (L): CB 41.629 41.629 43.157 -1.528 RESID 67 (L): H 8.488 8.488 7.498 0.990 RESID 68 (I): HA 3.440 3.440 3.743 -0.303 RESID 68 (I): CA 65.421 65.421 64.494 0.927 RESID 68 (I): CB 37.573 37.573 37.362 0.211 RESID 68 (I): H 8.301 8.301 8.229 0.072 RESID 69 (E): HA 4.051 4.051 4.277 -0.226 RESID 69 (E): H 8.322 8.322 8.276 0.046 RESID 70 (M): HA 4.058 4.058 4.488 -0.430 RESID 70 (M): CA 59.758 59.758 58.287 1.471 RESID 70 (M): CB 33.781 33.781 34.307 -0.526 RESID 70 (M): H 8.430 8.430 7.670 0.760 RESID 71 (V): HA 4.015 4.015 3.823 0.192 RESID 71 (V): CA 65.416 65.416 65.938 -0.522 RESID 71 (V): CB 30.979 30.979 31.404 -0.425 RESID 71 (V): H 8.478 8.478 7.327 1.151 RESID 72 (E): HA 4.522 4.522 4.556 -0.034 RESID 72 (E): CA 60.104 60.104 56.324 3.780 RESID 72 (E): CB 28.779 28.779 27.773 1.006 RESID 72 (E): H 8.827 8.827 7.756 1.071 RESID 73 (K): HA 4.115 4.115 4.375 -0.260 RESID 73 (K): CA 58.927 58.927 57.191 1.736 RESID 73 (K): CB 32.395 32.395 33.953 -1.558 RESID 73 (K): H 7.682 7.682 7.867 -0.185 RESID 74 (K): HA 3.933 3.933 4.307 -0.374 RESID 74 (K): CA 58.415 58.415 56.977 1.438 RESID 74 (K): CB 31.427 31.427 32.728 -1.301 RESID 75 (F): HA 4.454 4.454 4.559 -0.105 RESID 75 (F): CA 58.593 58.593 56.407 2.186 RESID 75 (F): CB 39.159 39.159 39.093 0.066 RESID 75 (F): H 8.154 8.154 7.217 0.937 RESID 76 (Q): HA 3.974 3.974 3.930 0.044 RESID 76 (Q): CA 56.453 56.453 56.628 -0.175 RESID 76 (Q): CB 25.875 25.875 26.111 -0.236 RESID 76 (Q): H 7.800 7.800 8.244 -0.444 RESID 77 (K): HA 4.595 4.595 4.489 0.106 RESID 77 (K): CA 54.703 54.703 54.461 0.242 RESID 77 (K): CB 37.541 37.541 36.406 1.135 RESID 77 (K): H 7.535 7.535 8.093 -0.558 RESID 78 (R): HA 4.537 4.537 4.600 -0.063 RESID 78 (R): CA 54.332 54.332 54.595 -0.263 RESID 78 (R): CB 31.710 31.710 32.127 -0.416 RESID 78 (R): H 8.130 8.130 8.310 -0.180 RESID 79 (V): HA 4.576 4.576 4.120 0.456 RESID 79 (V): CA 62.193 62.193 62.576 -0.383 RESID 79 (V): CB 31.410 31.410 32.144 -0.734 RESID 79 (V): H 10.202 10.202 9.292 0.910 RESID 80 (T): HA 4.620 4.620 4.537 0.083 RESID 80 (T): CA 62.470 62.470 60.582 1.888 RESID 80 (T): CB 69.248 69.248 70.209 -0.961 RESID 80 (T): H 9.041 9.041 8.182 0.859 RESID 81 (D): HA 5.798 5.798 5.185 0.613 RESID 81 (D): CA 53.264 53.264 54.245 -0.981 RESID 81 (D): CB 47.722 47.722 44.671 3.051 RESID 81 (D): H 7.238 7.238 7.572 -0.334 RESID 82 (V): HA 5.561 5.561 4.888 0.673 RESID 82 (V): CA 59.421 59.421 61.247 -1.826 RESID 82 (V): CB 36.410 36.410 33.679 2.731 RESID 82 (V): H 9.434 9.434 9.150 0.284 RESID 83 (I): HA 4.500 4.500 4.112 0.388 RESID 83 (I): CA 61.020 61.020 62.162 -1.142 RESID 83 (I): CB 40.807 40.807 38.050 2.757 RESID 83 (I): H 8.861 8.861 8.925 -0.064 RESID 84 (I): HA 5.056 5.056 4.544 0.512 RESID 84 (I): CA 58.350 58.350 59.189 -0.839 RESID 84 (I): CB 37.697 37.697 38.623 -0.926 RESID 84 (I): H 8.597 8.597 8.464 0.133 RESID 85 (T): HA 4.411 4.411 4.286 0.125 RESID 85 (T): CA 64.165 64.165 63.807 0.358 RESID 85 (T): CB 70.032 70.032 69.950 0.082 RESID 85 (T): H 11.087 11.087 8.788 2.299 RESID 86 (H): HA 4.750 4.750 5.125 -0.375 RESID 86 (H): CA 58.114 58.114 52.946 5.168 RESID 86 (H): CB 28.153 28.153 32.088 -3.935 RESID 86 (H): H 7.150 7.150 7.416 -0.266 RESID 87 (A): HA 4.341 4.341 4.263 0.078 RESID 87 (A): CA 51.532 51.532 51.528 0.004 RESID 87 (A): CB 17.393 17.393 18.450 -1.057 RESID 87 (A): H 8.764 8.764 8.457 0.307 RESID 88 (H): HA 5.402 5.402 4.637 0.765 RESID 88 (H): CA 52.580 52.580 54.957 -2.377 RESID 88 (H): CB 35.447 35.447 34.185 1.262 RESID 88 (H): H 6.264 6.264 7.573 -1.309 RESID 89 (A): HA 3.649 3.649 4.182 -0.533 RESID 89 (A): CA 55.973 55.973 55.326 0.647 RESID 89 (A): CB 19.881 19.881 19.170 0.711 RESID 89 (A): H 8.945 8.945 8.856 0.089 RESID 90 (D): HA 2.403 2.403 3.993 -1.590 RESID 90 (D): CA 56.569 56.569 53.832 2.737 RESID 90 (D): CB 36.149 36.149 39.661 -3.512 RESID 90 (D): H 8.199 8.199 8.405 -0.206 RESID 91 (R): HA 3.885 3.885 4.442 -0.557 RESID 91 (R): CA 54.637 54.637 56.434 -1.797 RESID 91 (R): H 6.732 6.732 7.853 -1.121 RESID 92 (I): HA 3.953 3.953 4.540 -0.587 RESID 92 (I): CA 60.877 60.877 60.271 0.606 RESID 92 (I): CB 42.620 42.620 36.995 5.625 RESID 92 (I): H 7.824 7.824 8.310 -0.486 RESID 93 (G): CA 47.287 47.287 47.628 -0.341 RESID 93 (G): H 8.442 8.442 7.816 0.626 RESID 94 (G): CA 44.545 44.545 43.675 0.870 RESID 94 (G): H 7.261 7.261 7.840 -0.579 RESID 95 (I): HA 3.935 3.935 3.568 0.367 RESID 95 (I): CA 63.878 63.878 64.565 -0.687 RESID 95 (I): CB 38.268 38.268 38.286 -0.018 RESID 95 (I): H 8.182 8.182 8.353 -0.171 RESID 96 (K): HA 3.952 3.952 4.047 -0.095 RESID 96 (K): CA 61.362 61.362 60.021 1.341 RESID 96 (K): CB 31.499 31.499 32.125 -0.626 RESID 96 (K): H 9.288 9.288 7.974 1.314 RESID 97 (T): HA 3.855 3.855 4.026 -0.171 RESID 97 (T): CA 67.432 67.432 66.486 0.947 RESID 97 (T): CB 68.034 68.034 68.636 -0.602 RESID 97 (T): H 7.923 7.923 7.739 0.184 RESID 98 (L): HA 3.810 3.810 3.992 -0.182 RESID 98 (L): CA 58.135 58.135 57.531 0.604 RESID 98 (L): CB 39.332 39.332 41.446 -2.114 RESID 98 (L): H 7.697 7.697 8.291 -0.594 RESID 99 (K): HA 4.114 4.114 4.440 -0.326 RESID 99 (K): CA 59.620 59.620 56.054 3.566 RESID 99 (K): CB 31.762 31.762 31.671 0.091 RESID 99 (K): H 8.292 8.292 7.491 0.801 RESID 100 (E): HA 4.101 4.101 4.409 -0.308 RESID 100 (E): CA 59.229 59.229 57.784 1.445 RESID 100 (E): CB 29.644 29.644 31.278 -1.634 RESID 100 (E): H 8.499 8.499 8.029 0.470 RESID 101 (R): HA 4.427 4.427 4.473 -0.046 RESID 101 (R): CA 55.717 55.717 56.575 -0.858 RESID 101 (R): CB 31.584 31.584 31.280 0.304 RESID 101 (R): H 7.511 7.511 7.776 -0.265 RESID 102 (G): CA 46.395 46.395 44.600 1.795 RESID 102 (G): H 7.886 7.886 7.826 0.060 RESID 103 (I): HA 3.601 3.601 4.212 -0.611 RESID 103 (I): CA 61.475 61.475 60.935 0.539 RESID 103 (I): CB 38.442 38.442 39.115 -0.673 RESID 103 (I): H 8.115 8.115 7.850 0.265 RESID 104 (K): HA 3.994 3.994 4.477 -0.483 RESID 104 (K): CA 57.243 57.243 54.407 2.836 RESID 104 (K): CB 33.070 33.070 33.986 -0.916 RESID 104 (K): H 7.444 7.444 7.987 -0.543 RESID 105 (A): HA 4.942 4.942 4.698 0.244 RESID 105 (A): CA 49.317 49.317 50.184 -0.866 RESID 105 (A): CB 17.978 17.978 19.035 -1.057 RESID 105 (A): H 8.639 8.639 8.642 -0.003 RESID 106 (H): HA 5.102 5.102 4.362 0.740 RESID 106 (H): CA 56.152 56.152 57.273 -1.121 RESID 106 (H): CB 29.570 29.570 30.211 -0.641 RESID 106 (H): H 9.346 9.346 7.919 1.427 RESID 107 (S): HA 4.987 4.987 4.777 0.210 RESID 107 (S): CA 58.507 58.507 57.759 0.748 RESID 107 (S): CB 67.160 67.160 65.585 1.575 RESID 107 (S): H 8.509 8.509 8.395 0.114 RESID 108 (T): HA 4.901 4.901 4.368 0.533 RESID 108 (T): CA 61.886 61.886 61.563 0.323 RESID 108 (T): CB 70.413 70.413 69.743 0.670 RESID 108 (T): H 10.128 10.128 8.463 1.665 RESID 109 (A): HA 4.157 4.157 4.010 0.147 RESID 109 (A): CA 55.979 55.979 54.747 1.232 RESID 109 (A): CB 17.745 17.745 18.520 -0.775 RESID 109 (A): H 9.041 9.041 9.081 -0.040 RESID 110 (L): HA 4.234 4.234 4.090 0.144 RESID 110 (L): CA 57.791 57.791 57.341 0.450 RESID 110 (L): CB 40.935 40.935 41.719 -0.784 RESID 110 (L): H 8.208 8.208 7.838 0.370 RESID 111 (T): HA 4.068 4.068 4.117 -0.049 RESID 111 (T): CA 66.403 66.403 66.309 0.094 RESID 111 (T): CB 67.638 67.638 68.539 -0.901 RESID 111 (T): H 8.137 8.137 7.555 0.582 RESID 112 (A): HA 3.849 3.849 4.273 -0.424 RESID 112 (A): CA 55.888 55.888 54.387 1.501 RESID 112 (A): CB 17.294 17.294 18.162 -0.868 RESID 112 (A): H 7.444 7.444 7.637 -0.193 RESID 113 (E): HA 4.088 4.088 4.122 -0.034 RESID 113 (E): CA 59.386 59.386 58.998 0.388 RESID 113 (E): CB 29.692 29.692 29.610 0.082 RESID 113 (E): H 7.997 7.997 7.815 0.182 RESID 114 (L): HA 4.086 4.086 4.284 -0.198 RESID 114 (L): CA 57.653 57.653 56.191 1.462 RESID 114 (L): CB 41.014 41.014 41.943 -0.929 RESID 114 (L): H 8.540 8.540 7.459 1.081 RESID 115 (A): HA 4.095 4.095 4.182 -0.087 RESID 115 (A): CA 56.243 56.243 55.399 0.844 RESID 115 (A): CB 18.388 18.388 18.267 0.121 RESID 115 (A): H 8.820 8.820 7.517 1.303 RESID 116 (K): HA 4.372 4.372 4.064 0.308 RESID 116 (K): CA 59.279 59.279 58.765 0.514 RESID 116 (K): CB 32.241 32.241 31.794 0.447 RESID 116 (K): H 7.623 7.623 7.743 -0.120 RESID 117 (K): CB 32.613 32.613 32.305 0.308 RESID 117 (K): H 8.085 8.085 7.778 0.307 RESID 118 (N): HA 4.912 4.912 4.738 0.174 RESID 118 (N): CA 53.232 53.232 53.940 -0.708 RESID 118 (N): CB 39.311 39.311 40.227 -0.916 RESID 118 (N): H 8.077 8.077 8.196 -0.119 RESID 119 (G): CA 45.904 45.904 44.723 1.181 RESID 119 (G): H 7.781 7.781 7.812 -0.031 RESID 120 (Y): HA 4.833 4.833 4.307 0.526 RESID 120 (Y): CA 57.608 57.608 58.989 -1.381 RESID 120 (Y): CB 40.496 40.496 38.816 1.680 RESID 120 (Y): H 8.299 8.299 7.248 1.051 RESID 121 (E): HA 4.155 4.155 4.356 -0.201 RESID 121 (E): CA 57.018 57.018 56.036 0.982 RESID 121 (E): CB 30.259 30.259 30.038 0.222 RESID 121 (E): H 8.003 8.003 8.916 -0.913 RESID 122 (E): HA 4.397 4.397 4.170 0.227 RESID 122 (E): CA 55.238 55.238 56.355 -1.117 RESID 122 (E): CB 31.703 31.703 29.583 2.120 RESID 122 (E): H 8.268 8.268 8.266 0.002 RESID 123 (P): HA 4.756 4.756 4.486 0.270 RESID 123 (P): CA 61.664 61.664 62.513 -0.849 RESID 123 (P): CB 30.926 30.926 32.456 -1.530 RESID 124 (L): HA 4.005 4.005 4.032 -0.027 RESID 124 (L): CA 57.828 57.828 56.323 1.505 RESID 124 (L): CB 44.024 44.024 41.691 2.333 RESID 124 (L): H 8.829 8.829 8.330 0.499 RESID 125 (G): CA 47.138 47.138 45.838 1.300 RESID 125 (G): H 7.413 7.413 8.147 -0.734 RESID 126 (D): HA 4.473 4.473 4.772 -0.299 RESID 126 (D): CA 54.331 54.331 54.113 0.218 RESID 126 (D): CB 40.297 40.297 41.911 -1.614 RESID 126 (D): H 9.772 9.772 8.133 1.639 RESID 127 (L): HA 4.411 4.411 4.604 -0.193 RESID 127 (L): CA 54.710 54.710 53.220 1.490 RESID 127 (L): CB 41.142 41.142 45.572 -4.430 RESID 127 (L): H 8.521 8.521 7.738 0.783 RESID 128 (Q): HA 4.537 4.537 4.556 -0.019 RESID 128 (Q): CA 54.371 54.371 55.397 -1.026 RESID 128 (Q): CB 29.681 29.681 30.139 -0.458 RESID 128 (Q): H 7.960 7.960 8.050 -0.090 RESID 129 (T): HA 4.434 4.434 4.057 0.377 RESID 129 (T): CA 68.716 68.716 64.678 4.038 RESID 129 (T): CB 67.501 67.501 68.848 -1.347 RESID 129 (T): H 8.444 8.444 8.295 0.149 RESID 130 (V): HA 5.152 5.152 4.211 0.941 RESID 130 (V): CA 62.024 62.024 61.739 0.285 RESID 130 (V): CB 34.541 34.541 32.963 1.578 RESID 130 (V): H 7.549 7.549 7.752 -0.203 RESID 131 (T): HA 4.720 4.720 4.528 0.192 RESID 131 (T): CA 62.271 62.271 61.083 1.188 RESID 131 (T): CB 71.331 71.331 69.416 1.915 RESID 131 (T): H 8.691 8.691 8.804 -0.113 RESID 132 (N): HA 5.409 5.409 4.770 0.639 RESID 132 (N): CA 53.605 53.605 54.179 -0.574 RESID 132 (N): CB 40.850 40.850 38.170 2.680 RESID 132 (N): H 9.008 9.008 8.733 0.275 RESID 133 (L): HA 4.521 4.521 4.412 0.109 RESID 133 (L): CA 53.672 53.672 54.143 -0.471 RESID 133 (L): CB 45.607 45.607 43.142 2.465 RESID 133 (L): H 9.245 9.245 8.283 0.962 RESID 134 (K): HA 4.817 4.817 4.798 0.019 RESID 134 (K): CA 55.520 55.520 55.074 0.446 RESID 134 (K): CB 34.943 34.943 35.258 -0.315 RESID 134 (K): H 8.057 8.057 7.606 0.451 RESID 135 (F): HA 4.830 4.830 4.731 0.099 RESID 135 (F): CA 55.512 55.512 56.329 -0.817 RESID 135 (F): CB 41.064 41.064 41.131 -0.067 RESID 135 (F): H 8.730 8.730 8.145 0.585 RESID 136 (G): CA 47.668 47.668 46.008 1.660 RESID 136 (G): H 8.873 8.873 8.793 0.080 RESID 137 (N): HA 4.731 4.731 4.357 0.374 RESID 137 (N): CA 53.394 53.394 54.289 -0.895 RESID 137 (N): CB 38.485 38.485 37.815 0.670 RESID 138 (M): HA 5.130 5.130 4.844 0.286 RESID 138 (M): CA 55.040 55.040 55.199 -0.159 RESID 138 (M): CB 34.025 34.025 37.092 -3.067 RESID 138 (M): H 8.306 8.306 7.817 0.489 RESID 139 (K): HA 4.787 4.787 4.756 0.031 RESID 139 (K): CA 55.971 55.971 55.141 0.830 RESID 139 (K): CB 34.958 34.958 33.967 0.991 RESID 139 (K): H 7.939 7.939 8.379 -0.440 RESID 140 (V): HA 4.675 4.675 4.812 -0.137 RESID 140 (V): CA 61.263 61.263 60.300 0.963 RESID 140 (V): CB 36.626 36.626 36.147 0.479 RESID 140 (V): H 8.674 8.674 8.838 -0.164 RESID 141 (E): HA 5.821 5.821 5.056 0.765 RESID 141 (E): CA 54.295 54.295 55.426 -1.131 RESID 141 (E): CB 34.236 34.236 33.639 0.597 RESID 141 (E): H 9.576 9.576 9.349 0.227 RESID 142 (T): HA 5.450 5.450 4.595 0.855 RESID 142 (T): CA 60.561 60.561 62.811 -2.250 RESID 142 (T): CB 68.968 68.968 69.875 -0.907 RESID 142 (T): H 9.592 9.592 8.304 1.288 RESID 143 (F): HA 6.000 6.000 4.758 1.242 RESID 143 (F): CA 54.743 54.743 58.322 -3.579 RESID 143 (F): CB 42.998 42.998 42.916 0.083 RESID 144 (Y): HA 5.283 5.283 4.924 0.359 RESID 144 (Y): CA 53.337 53.337 53.497 -0.160 RESID 144 (Y): CB 38.585 38.585 39.055 -0.470 RESID 144 (Y): H 8.788 8.788 7.956 0.832 RESID 145 (P): HA 3.729 3.729 4.171 -0.442 RESID 145 (P): CA 62.473 62.473 63.505 -1.032 RESID 145 (P): CB 32.527 32.527 32.752 -0.225 RESID 146 (G): CA 43.399 43.399 44.433 -1.034 RESID 147 (K): HA 4.061 4.061 4.309 -0.248 RESID 147 (K): CA 56.102 56.102 55.450 0.652 RESID 147 (K): CB 34.099 34.099 32.760 1.339 RESID 147 (K): H 7.881 7.881 8.054 -0.173 RESID 148 (G): CA 47.594 47.594 45.541 2.053 RESID 148 (G): H 7.956 7.956 7.785 0.171 RESID 149 (H): HA 3.122 3.122 3.978 -0.856 RESID 149 (H): CA 58.862 58.862 58.085 0.777 RESID 149 (H): CB 27.259 27.259 30.009 -2.750 RESID 149 (H): H 6.821 6.821 7.772 -0.951 RESID 150 (T): HA 4.674 4.674 4.454 0.220 RESID 150 (T): CA 59.460 59.460 60.043 -0.583 RESID 150 (T): CB 73.184 73.184 71.587 1.597 RESID 150 (T): H 7.367 7.367 7.038 0.329 RESID 151 (E): HA 3.532 3.532 3.874 -0.342 RESID 151 (E): CA 58.200 58.200 59.571 -1.371 RESID 151 (E): CB 30.725 30.725 29.893 0.832 RESID 151 (E): H 9.712 9.712 9.093 0.619 RESID 152 (D): HA 4.497 4.497 4.670 -0.173 RESID 152 (D): CA 53.742 53.742 51.662 2.080 RESID 152 (D): CB 41.849 41.849 39.151 2.698 RESID 152 (D): H 9.462 9.462 8.190 1.272 RESID 153 (N): HA 4.769 4.769 4.870 -0.101 RESID 153 (N): CA 54.234 54.234 52.957 1.277 RESID 153 (N): CB 39.357 39.357 40.524 -1.167 RESID 153 (N): H 6.492 6.492 7.693 -1.201 RESID 154 (I): HA 5.415 5.415 4.656 0.759 RESID 154 (I): CA 59.877 59.877 59.173 0.704 RESID 154 (I): CB 42.210 42.210 41.888 0.322 RESID 154 (I): H 8.511 8.511 8.050 0.461 RESID 155 (V): HA 5.157 5.157 4.672 0.485 RESID 155 (V): CA 58.866 58.866 59.666 -0.800 RESID 155 (V): CB 33.792 33.792 35.095 -1.303 RESID 155 (V): H 9.101 9.101 8.892 0.209 RESID 156 (V): HA 5.124 5.124 4.357 0.767 RESID 156 (V): CA 60.974 60.974 61.895 -0.921 RESID 156 (V): CB 34.934 34.934 33.409 1.525 RESID 156 (V): H 8.085 8.085 7.832 0.253 RESID 157 (W): HA 5.583 5.583 4.949 0.634 RESID 157 (W): CA 54.349 54.349 55.558 -1.209 RESID 157 (W): CB 34.325 34.325 34.073 0.252 RESID 157 (W): H 10.217 10.217 9.195 1.022 RESID 158 (L): HA 5.203 5.203 4.863 0.340 RESID 158 (L): CA 50.440 50.440 51.295 -0.855 RESID 158 (L): CB 41.222 41.222 42.800 -1.578 RESID 158 (L): H 8.041 8.041 6.967 1.074 RESID 159 (P): HA 3.721 3.721 4.352 -0.631 RESID 159 (P): CA 64.052 64.052 63.615 0.437 RESID 159 (P): CB 32.708 32.708 30.392 2.316 RESID 160 (Q): HA 3.956 3.956 4.092 -0.136 RESID 160 (Q): CA 57.278 57.278 56.242 1.036 RESID 160 (Q): CB 28.404 28.404 30.428 -2.024 RESID 160 (Q): H 8.853 8.853 8.256 0.597 RESID 161 (Y): HA 4.709 4.709 4.585 0.124 RESID 161 (Y): CA 56.464 56.464 57.884 -1.420 RESID 161 (Y): CB 42.225 42.225 39.435 2.790 RESID 162 (N): HA 3.363 3.363 3.737 -0.374 RESID 162 (N): CA 54.803 54.803 54.295 0.507 RESID 162 (N): CB 35.926 35.926 36.860 -0.934 RESID 162 (N): H 7.555 7.555 7.746 -0.191 RESID 163 (I): HA 4.561 4.561 4.396 0.165 RESID 163 (I): CA 60.430 60.430 60.388 0.042 RESID 163 (I): CB 41.735 41.735 38.745 2.990 RESID 163 (I): H 6.216 6.216 7.342 -1.126 RESID 164 (L): HA 5.357 5.357 5.057 0.300 RESID 164 (L): CA 52.736 52.736 53.857 -1.121 RESID 164 (L): CB 46.315 46.315 45.103 1.212 RESID 164 (L): H 8.933 8.933 7.927 1.006 RESID 165 (V): HA 4.299 4.299 4.493 -0.194 RESID 165 (V): CA 62.192 62.192 61.089 1.103 RESID 165 (V): CB 30.301 30.301 31.120 -0.819 RESID 165 (V): H 10.434 10.434 8.431 2.003 RESID 166 (G): CA 45.835 45.835 46.697 -0.862 RESID 166 (G): H 8.808 8.808 8.775 0.033 RESID 167 (G): CA 45.287 45.287 44.981 0.306 RESID 167 (G): H 7.777 7.777 7.596 0.181 RESID 168 (C): HA 4.461 4.461 4.553 -0.092 RESID 168 (C): CA 63.031 63.031 59.808 3.223 RESID 168 (C): CB 29.612 29.612 25.511 4.101 RESID 168 (C): H 8.204 8.204 8.545 -0.341 RESID 169 (L): HA 3.972 3.972 4.604 -0.632 RESID 169 (L): CA 56.335 56.335 58.004 -1.669 RESID 169 (L): CB 44.130 44.130 42.741 1.389 RESID 169 (L): H 6.680 6.680 8.077 -1.397 RESID 170 (V): HA 4.419 4.419 4.270 0.149 RESID 170 (V): CA 61.204 61.204 61.180 0.024 RESID 170 (V): CB 34.117 34.117 31.307 2.810 RESID 170 (V): H 7.781 7.781 7.705 0.076 RESID 171 (K): HA 4.781 4.781 4.527 0.254 RESID 171 (K): CA 52.404 52.404 55.108 -2.704 RESID 171 (K): CB 32.301 32.301 34.426 -2.125 RESID 171 (K): H 8.488 8.488 7.957 0.531 RESID 172 (S): HA 4.594 4.594 4.580 0.014 RESID 172 (S): CA 57.699 57.699 58.072 -0.372 RESID 172 (S): CB 64.263 64.263 64.574 -0.311 RESID 172 (S): H 8.473 8.473 8.821 -0.348 RESID 173 (T): HA 3.100 3.100 3.587 -0.487 RESID 173 (T): CA 64.804 64.804 64.715 0.089 RESID 173 (T): CB 68.111 68.111 68.119 -0.008 RESID 173 (T): H 8.275 8.275 8.816 -0.541 RESID 174 (S): HA 4.345 4.345 4.327 0.018 RESID 174 (S): CA 58.978 58.978 59.071 -0.093 RESID 174 (S): CB 63.409 63.409 63.467 -0.058 RESID 174 (S): H 7.970 7.970 7.740 0.230 RESID 175 (A): HA 4.539 4.539 4.265 0.274 RESID 175 (A): CA 52.727 52.727 52.966 -0.239 RESID 175 (A): CB 19.661 19.661 19.969 -0.308 RESID 175 (A): H 7.814 7.814 7.484 0.330 RESID 176 (K): HA 4.610 4.610 4.496 0.114 RESID 176 (K): CA 55.117 55.117 57.307 -2.190 RESID 176 (K): CB 33.117 33.117 33.913 -0.795 RESID 176 (K): H 8.914 8.914 8.678 0.236 RESID 177 (D): HA 4.690 4.690 4.790 -0.100 RESID 177 (D): CA 52.828 52.828 52.883 -0.055 RESID 177 (D): CB 42.912 42.912 43.237 -0.325 RESID 177 (D): H 7.867 7.867 7.696 0.171 RESID 178 (L): HA 4.029 4.029 4.177 -0.148 RESID 178 (L): CA 55.498 55.498 55.796 -0.298 RESID 178 (L): CB 42.242 42.242 42.637 -0.395 RESID 178 (L): H 8.333 8.333 8.409 -0.076 RESID 179 (G): CA 45.294 45.294 44.470 0.824 RESID 179 (G): H 8.715 8.715 7.988 0.727 RESID 180 (N): HA 4.676 4.676 4.537 0.139 RESID 180 (N): CA 53.729 53.729 53.398 0.331 RESID 180 (N): CB 38.246 38.246 38.889 -0.643 RESID 180 (N): H 8.855 8.855 8.193 0.662 RESID 181 (V): HA 4.751 4.751 4.425 0.327 RESID 181 (V): CA 60.486 60.486 62.319 -1.833 RESID 181 (V): CB 31.566 31.566 31.300 0.266 RESID 181 (V): H 8.524 8.524 8.309 0.215 RESID 182 (A): HA 4.154 4.154 4.166 -0.012 RESID 182 (A): CA 55.955 55.955 54.169 1.786 RESID 182 (A): CB 18.480 18.480 19.128 -0.648 RESID 182 (A): H 8.189 8.189 8.362 -0.173 RESID 183 (D): HA 4.920 4.920 4.820 0.100 RESID 183 (D): CA 52.898 52.898 53.522 -0.624 RESID 183 (D): CB 41.451 41.451 40.264 1.187 RESID 183 (D): H 8.082 8.082 8.674 -0.592 RESID 184 (A): HA 4.419 4.419 4.470 -0.051 RESID 184 (A): CA 51.222 51.222 51.310 -0.088 RESID 184 (A): CB 22.332 22.332 22.286 0.046 RESID 184 (A): H 7.058 7.058 7.213 -0.155 RESID 185 (Y): HA 4.646 4.646 4.783 -0.137 RESID 185 (Y): CA 56.712 56.712 57.448 -0.736 RESID 185 (Y): CB 38.371 38.371 37.971 0.400 RESID 185 (Y): H 8.844 8.844 8.932 -0.088 RESID 186 (V): HA 4.120 4.120 4.048 0.072 RESID 186 (V): CA 67.234 67.234 65.051 2.183 RESID 186 (V): CB 31.720 31.720 31.614 0.106 RESID 186 (V): H 8.626 8.626 8.521 0.105 RESID 187 (N): HA 4.801 4.801 4.624 0.177 RESID 187 (N): CA 55.707 55.707 55.575 0.132 RESID 187 (N): CB 38.024 38.024 38.465 -0.441 RESID 187 (N): H 8.887 8.887 8.804 0.083 RESID 188 (E): HA 4.505 4.505 4.518 -0.013 RESID 188 (E): CA 58.127 58.127 57.364 0.763 RESID 188 (E): CB 31.015 31.015 30.135 0.880 RESID 188 (E): H 7.957 7.957 7.618 0.339 RESID 189 (W): HA 4.712 4.712 4.376 0.336 RESID 189 (W): CA 59.561 59.561 61.344 -1.783 RESID 189 (W): CB 30.777 30.777 29.471 1.306 RESID 189 (W): H 8.065 8.065 8.804 -0.739 RESID 190 (S): HA 4.021 4.021 4.095 -0.074 RESID 190 (S): CA 62.020 62.020 61.310 0.710 RESID 190 (S): CB 62.016 62.016 62.663 -0.647 RESID 190 (S): H 8.468 8.468 8.181 0.287 RESID 191 (T): HA 4.035 4.035 4.233 -0.198 RESID 191 (T): CA 66.332 66.332 65.892 0.440 RESID 191 (T): CB 68.522 68.522 68.872 -0.350 RESID 191 (T): H 7.580 7.580 7.393 0.187 RESID 192 (S): HA 4.247 4.247 4.250 -0.003 RESID 192 (S): CA 62.217 62.217 61.990 0.227 RESID 192 (S): CB 62.028 62.028 62.854 -0.826 RESID 192 (S): H 8.616 8.616 8.101 0.515 RESID 193 (I): HA 3.753 3.753 3.833 -0.080 RESID 193 (I): CA 64.397 64.397 64.389 0.008 RESID 193 (I): CB 35.777 35.777 37.066 -1.289 RESID 193 (I): H 8.172 8.172 8.480 -0.308 RESID 194 (E): HA 4.063 4.063 4.001 0.062 RESID 194 (E): CA 60.461 60.461 59.157 1.304 RESID 194 (E): CB 29.036 29.036 29.185 -0.149 RESID 194 (E): H 8.673 8.673 7.830 0.843 RESID 195 (N): HA 4.562 4.562 4.757 -0.195 RESID 195 (N): CA 55.659 55.659 54.999 0.659 RESID 195 (N): CB 37.410 37.410 40.214 -2.804 RESID 195 (N): H 8.692 8.692 7.853 0.839 RESID 196 (V): HA 3.603 3.603 3.764 -0.161 RESID 196 (V): CA 67.544 67.544 65.261 2.283 RESID 196 (V): CB 31.517 31.517 31.908 -0.391 RESID 196 (V): H 7.775 7.775 7.938 -0.163 RESID 197 (L): HA 4.012 4.012 4.561 -0.549 RESID 197 (L): CA 57.450 57.450 56.355 1.095 RESID 197 (L): CB 42.363 42.363 42.217 0.146 RESID 197 (L): H 8.167 8.167 7.936 0.231 RESID 198 (K): HA 3.963 3.963 4.214 -0.251 RESID 198 (K): CA 58.050 58.050 57.260 0.790 RESID 198 (K): CB 33.234 33.234 32.844 0.390 RESID 198 (K): H 8.043 8.043 7.651 0.392 RESID 199 (R): HA 3.622 3.622 3.852 -0.230 RESID 199 (R): CA 58.625 58.625 57.418 1.207 RESID 199 (R): CB 30.507 30.507 28.978 1.529 RESID 199 (R): H 7.119 7.119 7.595 -0.476 RESID 200 (Y): HA 4.439 4.439 4.323 0.116 RESID 200 (Y): CA 54.859 54.859 57.625 -2.766 RESID 200 (Y): CB 36.695 36.695 38.477 -1.782 RESID 200 (Y): H 7.276 7.276 7.274 0.002 RESID 201 (R): HA 4.269 4.269 4.003 0.266 RESID 201 (R): CA 57.139 57.139 57.188 -0.049 RESID 201 (R): CB 30.719 30.719 27.630 3.089 RESID 201 (R): H 7.878 7.878 8.779 -0.901 RESID 202 (N): HA 4.990 4.990 4.997 -0.007 RESID 202 (N): CA 52.524 52.524 52.965 -0.441 RESID 202 (N): CB 38.719 38.719 40.449 -1.730 RESID 202 (N): H 8.543 8.543 8.414 0.129 RESID 203 (I): HA 4.105 4.105 4.301 -0.196 RESID 203 (I): CA 62.847 62.847 62.944 -0.097 RESID 203 (I): CB 41.096 41.096 38.322 2.774 RESID 203 (I): H 8.291 8.291 7.936 0.355 RESID 204 (N): HA 5.132 5.132 4.757 0.375 RESID 204 (N): CA 54.513 54.513 53.358 1.155 RESID 204 (N): CB 39.761 39.761 41.134 -1.373 RESID 204 (N): H 9.450 9.450 8.842 0.608 RESID 205 (A): HA 5.051 5.051 4.686 0.365 RESID 205 (A): CA 51.456 51.456 51.914 -0.458 RESID 205 (A): CB 21.904 21.904 21.292 0.612 RESID 205 (A): H 7.439 7.439 7.443 -0.004 RESID 206 (V): HA 5.302 5.302 4.602 0.700 RESID 206 (V): CA 60.200 60.200 61.746 -1.546 RESID 206 (V): CB 34.559 34.559 34.179 0.380 RESID 206 (V): H 8.728 8.728 8.419 0.309 RESID 207 (V): HA 4.630 4.630 4.455 0.175 RESID 207 (V): CA 58.369 58.369 59.367 -0.998 RESID 207 (V): CB 33.700 33.700 32.427 1.273 RESID 207 (V): H 9.038 9.038 8.156 0.882 RESID 208 (P): HA 4.827 4.827 4.734 0.093 RESID 208 (P): CA 62.077 62.077 62.478 -0.401 RESID 208 (P): CB 32.734 32.734 32.689 0.045 RESID 209 (G): CA 47.753 47.753 45.240 2.513 RESID 209 (G): H 7.352 7.352 8.552 -1.200 RESID 210 (H): HA 4.493 4.493 5.047 -0.554 RESID 210 (H): CA 55.379 55.379 55.078 0.301 RESID 210 (H): CB 31.233 31.233 30.243 0.990 RESID 210 (H): H 7.733 7.733 8.121 -0.388 RESID 211 (G): CA 43.749 43.749 45.562 -1.813 RESID 211 (G): H 9.424 9.424 8.238 1.186 RESID 212 (E): HA 4.250 4.250 4.454 -0.204 RESID 212 (E): CA 57.154 57.154 55.501 1.653 RESID 212 (E): CB 30.286 30.286 31.634 -1.348 RESID 212 (E): H 8.347 8.347 8.135 0.212 RESID 213 (V): HA 3.943 3.943 4.235 -0.292 RESID 213 (V): CA 64.058 64.058 63.891 0.167 RESID 213 (V): CB 32.179 32.179 31.773 0.406 RESID 213 (V): H 8.389 8.389 8.341 0.048 RESID 214 (G): CA 45.688 45.688 45.589 0.099 RESID 214 (G): H 8.226 8.226 9.017 -0.791 RESID 215 (D): HA 4.913 4.913 4.788 0.125 RESID 215 (D): CA 52.726 52.726 52.922 -0.196 RESID 215 (D): CB 41.601 41.601 42.702 -1.101 RESID 215 (D): H 8.448 8.448 7.607 0.841 RESID 216 (K): HA 3.996 3.996 4.121 -0.125 RESID 216 (K): CA 59.964 59.964 58.973 0.991 RESID 216 (K): CB 32.526 32.526 32.046 0.480 RESID 216 (K): H 8.721 8.721 8.766 -0.045 RESID 217 (G): CA 47.213 47.213 46.669 0.544 RESID 217 (G): H 9.322 9.322 8.655 0.667 RESID 218 (L): HA 4.324 4.324 3.972 0.352 RESID 218 (L): CA 59.510 59.510 57.571 1.939 RESID 218 (L): CB 41.443 41.443 41.652 -0.209 RESID 218 (L): H 8.558 8.558 7.849 0.709 RESID 219 (L): HA 4.090 4.090 4.089 0.001 RESID 219 (L): CA 59.777 59.777 58.399 1.378 RESID 219 (L): CB 40.352 40.352 41.613 -1.261 RESID 219 (L): H 8.046 8.046 7.540 0.506 RESID 220 (L): HA 4.113 4.113 3.933 0.180 RESID 220 (L): CA 57.987 57.987 57.846 0.141 RESID 220 (L): CB 40.157 40.157 41.405 -1.248 RESID 220 (L): H 7.055 7.055 7.203 -0.148 RESID 221 (H): HA 4.519 4.519 4.283 0.236 RESID 221 (H): CA 58.962 58.962 59.579 -0.617 RESID 221 (H): CB 30.178 30.178 30.016 0.162 RESID 221 (H): H 8.837 8.837 8.623 0.214 RESID 222 (T): HA 4.479 4.479 3.671 0.808 RESID 222 (T): CA 68.781 68.781 66.763 2.018 RESID 222 (T): CB 68.705 68.705 68.662 0.043 RESID 222 (T): H 7.730 7.730 8.035 -0.305 RESID 223 (L): HA 3.943 3.943 3.783 0.160 RESID 223 (L): CA 58.362 58.362 58.011 0.351 RESID 223 (L): CB 41.393 41.393 41.264 0.129 RESID 223 (L): H 7.548 7.548 7.602 -0.054 RESID 224 (D): HA 4.376 4.376 4.331 0.045 RESID 224 (D): CA 57.584 57.584 56.779 0.805 RESID 224 (D): CB 40.297 40.297 40.675 -0.378 RESID 224 (D): H 7.728 7.728 7.715 0.013 RESID 225 (L): HA 3.987 3.987 3.998 -0.011 RESID 225 (L): CA 56.306 56.306 55.752 0.554 RESID 225 (L): CB 42.213 42.213 41.958 0.255 RESID 225 (L): H 7.474 7.474 7.387 0.087 RESID 226 (L): HA 4.044 4.044 4.165 -0.121 RESID 226 (L): CA 55.298 55.298 55.711 -0.413 RESID 226 (L): CB 43.788 43.788 42.179 1.609 RESID 226 (L): H 7.090 7.090 7.365 -0.275 N HA C CA CB H RESID 4 (V): ----- -0.089 ----- -0.110 ----- -0.032 RESID 5 (E): ----- -0.064 ----- -0.024 -1.419 ----- RESID 6 (K): ----- 0.359 ----- -0.806 1.164 -0.175 RESID 7 (T): ----- -0.385 ----- 2.379 -1.694 0.222 RESID 8 (V): ----- 1.190 ----- -1.777 3.437 -0.435 RESID 9 (I): ----- 0.195 ----- 0.723 1.932 0.878 RESID 10 (K): ----- 0.577 ----- -0.158 0.839 0.393 RESID 11 (N): ----- 0.038 ----- -0.766 -3.071 0.238 RESID 12 (E): ----- 0.036 ----- 1.245 0.424 0.024 RESID 13 (T): ----- 0.030 ----- -0.945 -0.143 -0.336 RESID 14 (G): ----- ----- ----- 1.265 ----- -0.308 RESID 15 (T): ----- 0.150 ----- -2.259 0.722 0.329 RESID 16 (I): ----- -0.116 ----- 1.762 -0.193 0.087 RESID 17 (S): ----- 0.351 ----- -1.440 0.900 0.763 RESID 18 (I): ----- 0.675 ----- 0.027 -1.408 0.581 RESID 19 (S): ----- 1.301 ----- -0.996 0.653 0.719 RESID 20 (Q): ----- 0.805 ----- 2.040 0.950 0.411 RESID 21 (L): ----- 0.179 ----- 0.801 -0.124 0.263 RESID 22 (N): ----- -0.298 ----- -0.411 -0.048 0.235 RESID 23 (K): ----- -0.049 ----- -0.000 1.183 ----- RESID 24 (N): ----- 0.423 ----- 0.166 1.223 0.175 RESID 25 (V): ----- 0.667 ----- -0.842 1.749 0.771 RESID 26 (W): ----- 0.081 ----- -0.181 -2.548 0.409 RESID 27 (V): ----- 0.262 ----- 0.885 1.011 1.265 RESID 28 (H): ----- 0.251 ----- 0.155 1.303 -0.166 RESID 29 (T): ----- 1.077 ----- -0.140 1.637 0.564 RESID 30 (E): ----- 0.386 ----- 1.061 ----- 0.554 RESID 31 (L): ----- -0.242 ----- -0.304 -2.958 0.704 RESID 32 (G): ----- ----- ----- -1.443 ----- 0.472 RESID 33 (S): ----- 0.784 ----- -2.763 0.860 -0.933 RESID 34 (F): ----- 0.258 ----- 1.273 2.376 0.091 RESID 35 (N): ----- -0.221 ----- 0.201 -0.866 ----- RESID 36 (G): ----- ----- ----- 0.717 ----- 0.359 RESID 37 (E): ----- 0.113 ----- -0.686 0.359 -0.415 RESID 38 (A): ----- 0.638 ----- -1.855 -0.203 -0.181 RESID 39 (V): ----- 0.353 ----- -0.233 0.109 0.710 RESID 40 (P): ----- 0.533 ----- -0.205 -0.275 ----- RESID 41 (S): ----- -0.087 ----- 1.865 0.588 0.189 RESID 42 (N): ----- 1.678 ----- -2.210 3.332 -0.002 RESID 43 (G): ----- ----- ----- -0.161 ----- 0.596 RESID 44 (L): ----- 0.755 ----- -2.446 2.528 1.205 RESID 45 (V): ----- -0.571 ----- 1.472 -1.151 1.082 RESID 46 (L): ----- 0.329 ----- -0.415 -0.968 0.818 RESID 47 (N): ----- 0.116 ----- 0.925 0.697 0.649 RESID 48 (T): ----- 0.890 ----- -1.846 2.218 0.067 RESID 49 (S): ----- -0.386 ----- 1.592 -0.123 ----- RESID 50 (K): ----- 0.198 ----- -1.057 -0.441 0.866 RESID 51 (G): ----- ----- ----- 0.192 ----- -0.204 RESID 52 (L): ----- 0.650 ----- -2.023 1.602 1.069 RESID 53 (V): ----- 0.286 ----- -1.107 -0.890 0.924 RESID 54 (L): ----- 0.535 ----- -0.571 0.242 -0.298 RESID 55 (V): ----- 0.501 ----- 1.012 -0.428 0.623 RESID 56 (D): ----- -0.015 ----- 5.353 -0.322 1.704 RESID 57 (S): ----- -0.070 ----- -4.027 2.129 0.236 RESID 58 (S): ----- -0.545 ----- 0.061 -1.137 -0.704 RESID 59 (W): ----- -0.637 ----- -1.764 0.736 -1.197 RESID 60 (D): ----- -0.434 ----- -1.222 -1.114 -0.506 RESID 61 (D): ----- 0.269 ----- 0.782 1.497 0.135 RESID 62 (K): ----- -0.015 ----- 1.541 -0.199 -0.225 RESID 63 (L): ----- -0.085 ----- 0.391 1.093 2.098 RESID 64 (T): ----- 0.352 ----- 1.659 0.020 -0.552 RESID 65 (K): ----- -0.303 ----- 1.580 0.081 0.991 RESID 66 (E): ----- -0.155 ----- 2.530 -0.653 -0.154 RESID 67 (L): ----- -0.209 ----- 2.176 -1.528 0.990 RESID 68 (I): ----- -0.303 ----- 0.927 0.211 0.072 RESID 69 (E): ----- -0.226 ----- ----- ----- 0.046 RESID 70 (M): ----- -0.430 ----- 1.471 -0.526 0.760 RESID 71 (V): ----- 0.192 ----- -0.522 -0.425 1.151 RESID 72 (E): ----- -0.034 ----- 3.780 1.006 1.071 RESID 73 (K): ----- -0.260 ----- 1.736 -1.558 -0.185 RESID 74 (K): ----- -0.374 ----- 1.438 -1.301 ----- RESID 75 (F): ----- -0.105 ----- 2.186 0.066 0.937 RESID 76 (Q): ----- 0.044 ----- -0.175 -0.236 -0.444 RESID 77 (K): ----- 0.106 ----- 0.242 1.135 -0.558 RESID 78 (R): ----- -0.063 ----- -0.263 -0.416 -0.180 RESID 79 (V): ----- 0.456 ----- -0.383 -0.734 0.910 RESID 80 (T): ----- 0.083 ----- 1.888 -0.961 0.859 RESID 81 (D): ----- 0.613 ----- -0.981 3.051 -0.334 RESID 82 (V): ----- 0.673 ----- -1.826 2.731 0.284 RESID 83 (I): ----- 0.388 ----- -1.142 2.757 -0.064 RESID 84 (I): ----- 0.512 ----- -0.839 -0.926 0.133 RESID 85 (T): ----- 0.125 ----- 0.358 0.082 2.299 RESID 86 (H): ----- -0.375 ----- 5.168 -3.935 -0.266 RESID 87 (A): ----- 0.078 ----- 0.004 -1.057 0.307 RESID 88 (H): ----- 0.765 ----- -2.377 1.262 -1.309 RESID 89 (A): ----- -0.533 ----- 0.647 0.711 0.089 RESID 90 (D): ----- -1.590 ----- 2.737 -3.512 -0.206 RESID 91 (R): ----- -0.557 ----- -1.797 ----- -1.121 RESID 92 (I): ----- -0.587 ----- 0.606 5.625 -0.486 RESID 93 (G): ----- ----- ----- -0.341 ----- 0.626 RESID 94 (G): ----- ----- ----- 0.870 ----- -0.579 RESID 95 (I): ----- 0.367 ----- -0.687 -0.018 -0.171 RESID 96 (K): ----- -0.095 ----- 1.341 -0.626 1.314 RESID 97 (T): ----- -0.171 ----- 0.947 -0.602 0.184 RESID 98 (L): ----- -0.182 ----- 0.604 -2.114 -0.594 RESID 99 (K): ----- -0.326 ----- 3.566 0.091 0.801 RESID 100 (E): ----- -0.308 ----- 1.445 -1.634 0.470 RESID 101 (R): ----- -0.046 ----- -0.858 0.304 -0.265 RESID 102 (G): ----- ----- ----- 1.795 ----- 0.060 RESID 103 (I): ----- -0.611 ----- 0.539 -0.673 0.265 RESID 104 (K): ----- -0.483 ----- 2.836 -0.916 -0.543 RESID 105 (A): ----- 0.244 ----- -0.866 -1.057 -0.003 RESID 106 (H): ----- 0.740 ----- -1.121 -0.641 1.427 RESID 107 (S): ----- 0.210 ----- 0.748 1.575 0.114 RESID 108 (T): ----- 0.533 ----- 0.323 0.670 1.665 RESID 109 (A): ----- 0.147 ----- 1.232 -0.775 -0.040 RESID 110 (L): ----- 0.144 ----- 0.450 -0.784 0.370 RESID 111 (T): ----- -0.049 ----- 0.094 -0.901 0.582 RESID 112 (A): ----- -0.424 ----- 1.501 -0.868 -0.193 RESID 113 (E): ----- -0.034 ----- 0.388 0.082 0.182 RESID 114 (L): ----- -0.198 ----- 1.462 -0.929 1.081 RESID 115 (A): ----- -0.087 ----- 0.844 0.121 1.303 RESID 116 (K): ----- 0.308 ----- 0.514 0.447 -0.120 RESID 117 (K): ----- ----- ----- ----- 0.308 0.307 RESID 118 (N): ----- 0.174 ----- -0.708 -0.916 -0.119 RESID 119 (G): ----- ----- ----- 1.181 ----- -0.031 RESID 120 (Y): ----- 0.526 ----- -1.381 1.680 1.051 RESID 121 (E): ----- -0.201 ----- 0.982 0.222 -0.913 RESID 122 (E): ----- 0.227 ----- -1.117 2.120 0.002 RESID 123 (P): ----- 0.270 ----- -0.849 -1.530 ----- RESID 124 (L): ----- -0.027 ----- 1.505 2.333 0.499 RESID 125 (G): ----- ----- ----- 1.300 ----- -0.734 RESID 126 (D): ----- -0.299 ----- 0.218 -1.614 1.639 RESID 127 (L): ----- -0.193 ----- 1.490 -4.430 0.783 RESID 128 (Q): ----- -0.019 ----- -1.026 -0.458 -0.090 RESID 129 (T): ----- 0.377 ----- 4.038 -1.347 0.149 RESID 130 (V): ----- 0.941 ----- 0.285 1.578 -0.203 RESID 131 (T): ----- 0.192 ----- 1.188 1.915 -0.113 RESID 132 (N): ----- 0.639 ----- -0.574 2.680 0.275 RESID 133 (L): ----- 0.109 ----- -0.471 2.465 0.962 RESID 134 (K): ----- 0.019 ----- 0.446 -0.315 0.451 RESID 135 (F): ----- 0.099 ----- -0.817 -0.067 0.585 RESID 136 (G): ----- ----- ----- 1.660 ----- 0.080 RESID 137 (N): ----- 0.374 ----- -0.895 0.670 ----- RESID 138 (M): ----- 0.286 ----- -0.159 -3.067 0.489 RESID 139 (K): ----- 0.031 ----- 0.830 0.991 -0.440 RESID 140 (V): ----- -0.137 ----- 0.963 0.479 -0.164 RESID 141 (E): ----- 0.765 ----- -1.131 0.597 0.227 RESID 142 (T): ----- 0.855 ----- -2.250 -0.907 1.288 RESID 143 (F): ----- 1.242 ----- -3.579 0.083 ----- RESID 144 (Y): ----- 0.359 ----- -0.160 -0.470 0.832 RESID 145 (P): ----- -0.442 ----- -1.032 -0.225 ----- RESID 146 (G): ----- ----- ----- -1.034 ----- ----- RESID 147 (K): ----- -0.248 ----- 0.652 1.339 -0.173 RESID 148 (G): ----- ----- ----- 2.053 ----- 0.171 RESID 149 (H): ----- -0.856 ----- 0.777 -2.750 -0.951 RESID 150 (T): ----- 0.220 ----- -0.583 1.597 0.329 RESID 151 (E): ----- -0.342 ----- -1.371 0.832 0.619 RESID 152 (D): ----- -0.173 ----- 2.080 2.698 1.272 RESID 153 (N): ----- -0.101 ----- 1.277 -1.167 -1.201 RESID 154 (I): ----- 0.759 ----- 0.704 0.322 0.461 RESID 155 (V): ----- 0.485 ----- -0.800 -1.303 0.209 RESID 156 (V): ----- 0.767 ----- -0.921 1.525 0.253 RESID 157 (W): ----- 0.634 ----- -1.209 0.252 1.022 RESID 158 (L): ----- 0.340 ----- -0.855 -1.578 1.074 RESID 159 (P): ----- -0.631 ----- 0.437 2.316 ----- RESID 160 (Q): ----- -0.136 ----- 1.036 -2.024 0.597 RESID 161 (Y): ----- 0.124 ----- -1.420 2.790 ----- RESID 162 (N): ----- -0.374 ----- 0.507 -0.934 -0.191 RESID 163 (I): ----- 0.165 ----- 0.042 2.990 -1.126 RESID 164 (L): ----- 0.300 ----- -1.121 1.212 1.006 RESID 165 (V): ----- -0.194 ----- 1.103 -0.819 2.003 RESID 166 (G): ----- ----- ----- -0.862 ----- 0.033 RESID 167 (G): ----- ----- ----- 0.306 ----- 0.181 RESID 168 (C): ----- -0.092 ----- 3.223 4.101 -0.341 RESID 169 (L): ----- -0.632 ----- -1.669 1.389 -1.397 RESID 170 (V): ----- 0.149 ----- 0.024 2.810 0.076 RESID 171 (K): ----- 0.254 ----- -2.704 -2.125 0.531 RESID 172 (S): ----- 0.014 ----- -0.372 -0.311 -0.348 RESID 173 (T): ----- -0.487 ----- 0.089 -0.008 -0.541 RESID 174 (S): ----- 0.018 ----- -0.093 -0.058 0.230 RESID 175 (A): ----- 0.274 ----- -0.239 -0.308 0.330 RESID 176 (K): ----- 0.114 ----- -2.190 -0.795 0.236 RESID 177 (D): ----- -0.100 ----- -0.055 -0.325 0.171 RESID 178 (L): ----- -0.148 ----- -0.298 -0.395 -0.076 RESID 179 (G): ----- ----- ----- 0.824 ----- 0.727 RESID 180 (N): ----- 0.139 ----- 0.331 -0.643 0.662 RESID 181 (V): ----- 0.327 ----- -1.833 0.266 0.215 RESID 182 (A): ----- -0.012 ----- 1.786 -0.648 -0.173 RESID 183 (D): ----- 0.100 ----- -0.624 1.187 -0.592 RESID 184 (A): ----- -0.051 ----- -0.088 0.046 -0.155 RESID 185 (Y): ----- -0.137 ----- -0.736 0.400 -0.088 RESID 186 (V): ----- 0.072 ----- 2.183 0.106 0.105 RESID 187 (N): ----- 0.177 ----- 0.132 -0.441 0.083 RESID 188 (E): ----- -0.013 ----- 0.763 0.880 0.339 RESID 189 (W): ----- 0.336 ----- -1.783 1.306 -0.739 RESID 190 (S): ----- -0.074 ----- 0.710 -0.647 0.287 RESID 191 (T): ----- -0.198 ----- 0.440 -0.350 0.187 RESID 192 (S): ----- -0.003 ----- 0.227 -0.826 0.515 RESID 193 (I): ----- -0.080 ----- 0.008 -1.289 -0.308 RESID 194 (E): ----- 0.062 ----- 1.304 -0.149 0.843 RESID 195 (N): ----- -0.195 ----- 0.659 -2.804 0.839 RESID 196 (V): ----- -0.161 ----- 2.283 -0.391 -0.163 RESID 197 (L): ----- -0.549 ----- 1.095 0.146 0.231 RESID 198 (K): ----- -0.251 ----- 0.790 0.390 0.392 RESID 199 (R): ----- -0.230 ----- 1.207 1.529 -0.476 RESID 200 (Y): ----- 0.116 ----- -2.766 -1.782 0.002 RESID 201 (R): ----- 0.266 ----- -0.049 3.089 -0.901 RESID 202 (N): ----- -0.007 ----- -0.441 -1.730 0.129 RESID 203 (I): ----- -0.196 ----- -0.097 2.774 0.355 RESID 204 (N): ----- 0.375 ----- 1.155 -1.373 0.608 RESID 205 (A): ----- 0.365 ----- -0.458 0.612 -0.004 RESID 206 (V): ----- 0.700 ----- -1.546 0.380 0.309 RESID 207 (V): ----- 0.175 ----- -0.998 1.273 0.882 RESID 208 (P): ----- 0.093 ----- -0.401 0.045 ----- RESID 209 (G): ----- ----- ----- 2.513 ----- -1.200 RESID 210 (H): ----- -0.554 ----- 0.301 0.990 -0.388 RESID 211 (G): ----- ----- ----- -1.813 ----- 1.186 RESID 212 (E): ----- -0.204 ----- 1.653 -1.348 0.212 RESID 213 (V): ----- -0.292 ----- 0.167 0.406 0.048 RESID 214 (G): ----- ----- ----- 0.099 ----- -0.791 RESID 215 (D): ----- 0.125 ----- -0.196 -1.101 0.841 RESID 216 (K): ----- -0.125 ----- 0.991 0.480 -0.045 RESID 217 (G): ----- ----- ----- 0.544 ----- 0.667 RESID 218 (L): ----- 0.352 ----- 1.939 -0.209 0.709 RESID 219 (L): ----- 0.001 ----- 1.378 -1.261 0.506 RESID 220 (L): ----- 0.180 ----- 0.141 -1.248 -0.148 RESID 221 (H): ----- 0.236 ----- -0.617 0.162 0.214 RESID 222 (T): ----- 0.808 ----- 2.018 0.043 -0.305 RESID 223 (L): ----- 0.160 ----- 0.351 0.129 -0.054 RESID 224 (D): ----- 0.045 ----- 0.805 -0.378 0.013 RESID 225 (L): ----- -0.011 ----- 0.554 0.255 0.087 RESID 226 (L): ----- -0.121 ----- -0.413 1.609 -0.275 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 243 Average Difference: -0.082 +/- 0.456 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: 1.422 ppm Count: 222 Average Difference: -0.191 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 199 Average Difference: -0.118 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 210 Average Difference: -0.225 +/- 0.637 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.719 -0.314 RESID 3 (K): CA 56.151 56.151 56.488 -0.337 RESID 3 (K): H 8.477 8.477 8.894 -0.417 RESID 4 (V): HA 4.189 4.189 4.140 0.049 RESID 4 (V): CA 62.161 62.161 61.926 0.235 RESID 4 (V): H 8.249 8.249 8.229 0.020 RESID 5 (E): HA 4.400 4.400 4.614 -0.214 RESID 5 (E): CA 56.208 56.208 56.388 -0.180 RESID 5 (E): CB 30.651 30.651 29.813 0.838 RESID 6 (K): HA 4.461 4.461 4.687 -0.226 RESID 6 (K): CA 56.066 56.066 55.460 0.606 RESID 6 (K): CB 33.256 33.256 34.127 -0.871 RESID 6 (K): H 8.391 8.391 8.359 0.032 RESID 7 (T): HA 4.325 4.325 4.685 -0.360 RESID 7 (T): CA 63.394 63.394 60.951 2.443 RESID 7 (T): CB 69.625 69.625 70.474 -0.849 RESID 7 (T): H 8.378 8.378 8.178 0.200 RESID 8 (V): HA 5.177 5.177 3.983 1.194 RESID 8 (V): CA 61.341 61.341 62.690 -1.349 RESID 8 (V): CB 34.907 34.907 31.437 3.470 RESID 8 (V): H 8.160 8.160 8.581 -0.421 RESID 9 (I): HA 4.512 4.512 4.317 0.195 RESID 9 (I): CA 60.353 60.353 59.874 0.479 RESID 9 (I): CB 40.270 40.270 38.555 1.715 RESID 9 (I): H 9.317 9.317 8.349 0.968 RESID 10 (K): HA 5.603 5.603 4.968 0.635 RESID 10 (K): CA 54.527 54.527 54.737 -0.210 RESID 10 (K): CB 37.068 37.068 36.306 0.762 RESID 10 (K): H 8.585 8.585 8.201 0.384 RESID 11 (N): HA 4.827 4.827 4.702 0.125 RESID 11 (N): CA 51.781 51.781 53.542 -1.761 RESID 11 (N): CB 37.655 37.655 40.196 -2.541 RESID 11 (N): H 8.480 8.480 8.659 -0.179 RESID 12 (E): HA 4.097 4.097 4.086 0.011 RESID 12 (E): CA 60.285 60.285 59.255 1.030 RESID 12 (E): CB 29.696 29.696 29.570 0.126 RESID 12 (E): H 8.954 8.954 8.868 0.086 RESID 13 (T): HA 4.349 4.349 4.284 0.065 RESID 13 (T): CA 61.505 61.505 62.479 -0.974 RESID 13 (T): CB 69.555 69.555 69.231 0.324 RESID 13 (T): H 7.458 7.458 8.265 -0.807 RESID 14 (G): CA 46.221 46.221 45.207 1.014 RESID 14 (G): H 7.697 7.697 8.048 -0.351 RESID 15 (T): HA 4.224 4.224 4.141 0.083 RESID 15 (T): CA 63.060 63.060 64.163 -1.103 RESID 15 (T): CB 70.027 70.027 68.953 1.074 RESID 15 (T): H 8.184 8.184 8.129 0.055 RESID 16 (I): HA 5.043 5.043 4.741 0.302 RESID 16 (I): CA 61.327 61.327 59.998 1.329 RESID 16 (I): CB 41.857 41.857 41.683 0.174 RESID 16 (I): H 7.896 7.896 7.727 0.169 RESID 17 (S): HA 5.620 5.620 5.241 0.379 RESID 17 (S): CA 56.386 56.386 57.987 -1.601 RESID 17 (S): CB 66.695 66.695 65.794 0.901 RESID 17 (S): H 9.189 9.189 8.201 0.988 RESID 18 (I): HA 5.915 5.915 5.208 0.707 RESID 18 (I): CA 59.398 59.398 59.372 0.026 RESID 18 (I): CB 40.734 40.734 42.431 -1.697 RESID 18 (I): H 9.456 9.456 8.900 0.556 RESID 19 (S): HA 5.696 5.696 4.402 1.294 RESID 19 (S): CA 56.332 56.332 57.657 -1.325 RESID 19 (S): CB 65.676 65.676 65.177 0.499 RESID 19 (S): H 9.407 9.407 8.678 0.729 RESID 20 (Q): HA 2.930 2.930 2.123 0.807 RESID 20 (Q): CA 58.384 58.384 55.749 2.635 RESID 20 (Q): CB 29.037 29.037 28.154 0.883 RESID 20 (Q): H 8.378 8.378 8.004 0.374 RESID 21 (L): HA 4.521 4.521 4.265 0.256 RESID 21 (L): CA 56.288 56.288 54.625 1.663 RESID 21 (L): CB 42.822 42.822 42.871 -0.049 RESID 21 (L): H 8.653 8.653 8.412 0.241 RESID 22 (N): HA 4.484 4.484 4.844 -0.360 RESID 22 (N): CA 52.416 52.416 51.993 0.423 RESID 22 (N): CB 39.386 39.386 40.756 -1.370 RESID 22 (N): H 8.300 8.300 8.137 0.163 RESID 23 (K): HA 3.998 3.998 3.999 -0.001 RESID 23 (K): CA 60.115 60.115 58.351 1.764 RESID 23 (K): CB 32.364 32.364 31.889 0.475 RESID 24 (N): HA 5.214 5.214 4.467 0.747 RESID 24 (N): CA 54.183 54.183 54.059 0.124 RESID 24 (N): CB 40.607 40.607 37.638 2.969 RESID 24 (N): H 8.401 8.401 8.572 -0.171 RESID 25 (V): HA 4.889 4.889 4.351 0.538 RESID 25 (V): CA 62.557 62.557 61.887 0.670 RESID 25 (V): CB 33.866 33.866 32.041 1.825 RESID 25 (V): H 7.683 7.683 8.037 -0.354 RESID 26 (W): HA 5.391 5.391 5.318 0.073 RESID 26 (W): CA 55.442 55.442 55.587 -0.145 RESID 26 (W): CB 31.048 31.048 33.552 -2.504 RESID 26 (W): H 9.543 9.543 9.257 0.286 RESID 27 (V): HA 4.849 4.849 4.601 0.248 RESID 27 (V): CA 61.778 61.778 60.801 0.977 RESID 27 (V): CB 34.214 34.214 33.441 0.773 RESID 27 (V): H 9.990 9.990 8.765 1.225 RESID 28 (H): HA 5.792 5.792 5.522 0.270 RESID 28 (H): CA 53.735 53.735 53.672 0.063 RESID 28 (H): CB 32.822 32.822 31.673 1.149 RESID 28 (H): H 8.539 8.539 8.647 -0.108 RESID 29 (T): HA 6.150 6.150 4.976 1.174 RESID 29 (T): CA 61.191 61.191 61.379 -0.188 RESID 29 (T): CB 72.886 72.886 70.257 2.629 RESID 29 (T): H 9.426 9.426 8.793 0.633 RESID 30 (E): HA 6.002 6.002 5.330 0.672 RESID 30 (E): CA 54.716 54.716 53.902 0.814 RESID 30 (E): H 8.932 8.932 8.477 0.455 RESID 31 (L): HA 4.670 4.670 4.713 -0.043 RESID 31 (L): CA 53.856 53.856 53.292 0.564 RESID 31 (L): CB 42.507 42.507 43.761 -1.254 RESID 31 (L): H 8.724 8.724 8.123 0.601 RESID 32 (G): CA 42.653 42.653 42.607 0.046 RESID 32 (G): H 8.197 8.197 8.637 -0.440 RESID 33 (S): HA 4.927 4.927 5.497 -0.570 RESID 33 (S): CA 56.653 56.653 57.291 -0.638 RESID 33 (S): CB 63.986 63.986 65.841 -1.855 RESID 33 (S): H 7.519 7.519 8.200 -0.681 RESID 34 (F): HA 4.730 4.730 4.391 0.339 RESID 34 (F): CA 57.640 57.640 58.567 -0.927 RESID 34 (F): CB 41.378 41.378 40.234 1.144 RESID 34 (F): H 8.754 8.754 8.148 0.607 RESID 35 (N): HA 4.270 4.270 4.343 -0.073 RESID 35 (N): CA 53.816 53.816 53.999 -0.183 RESID 35 (N): CB 37.514 37.514 37.281 0.233 RESID 36 (G): CA 45.483 45.483 45.192 0.291 RESID 36 (G): H 8.494 8.494 8.597 -0.103 RESID 37 (E): HA 4.624 4.624 4.522 0.102 RESID 37 (E): CA 54.568 54.568 54.501 0.067 RESID 37 (E): CB 32.392 32.392 32.594 -0.203 RESID 37 (E): H 7.754 7.754 7.744 0.010 RESID 38 (A): HA 4.914 4.914 5.272 -0.358 RESID 38 (A): CA 51.302 51.302 50.508 0.794 RESID 38 (A): CB 19.199 19.199 20.863 -1.664 RESID 38 (A): H 8.453 8.453 8.535 -0.082 RESID 39 (V): HA 4.789 4.789 4.765 0.024 RESID 39 (V): CA 58.905 58.905 58.232 0.673 RESID 39 (V): CB 34.860 34.860 35.145 -0.285 RESID 39 (V): H 8.447 8.447 8.653 -0.206 RESID 40 (P): HA 5.799 5.799 5.371 0.428 RESID 40 (P): CA 62.313 62.313 62.727 -0.414 RESID 40 (P): CB 32.383 32.383 33.025 -0.642 RESID 41 (S): HA 4.786 4.786 4.828 -0.042 RESID 41 (S): CA 57.995 57.995 56.984 1.011 RESID 41 (S): CB 65.219 65.219 64.291 0.928 RESID 41 (S): H 9.150 9.150 8.699 0.451 RESID 42 (N): HA 6.324 6.324 4.562 1.762 RESID 42 (N): CA 51.229 51.229 54.229 -3.000 RESID 42 (N): CB 42.875 42.875 39.107 3.768 RESID 42 (N): H 8.497 8.497 8.335 0.162 RESID 43 (G): CA 44.119 44.119 45.012 -0.893 RESID 43 (G): H 8.680 8.680 7.965 0.715 RESID 44 (L): HA 5.738 5.738 4.918 0.820 RESID 44 (L): CA 53.088 53.088 55.524 -2.436 RESID 44 (L): CB 49.706 49.706 47.411 2.295 RESID 44 (L): H 9.087 9.087 7.863 1.224 RESID 45 (V): HA 4.574 4.574 5.175 -0.601 RESID 45 (V): CA 62.195 62.195 59.941 2.255 RESID 45 (V): CB 34.244 34.244 34.523 -0.279 RESID 45 (V): H 10.055 10.055 8.791 1.264 RESID 46 (L): HA 5.150 5.150 5.068 0.082 RESID 46 (L): CA 52.895 52.895 53.206 -0.311 RESID 46 (L): CB 42.210 42.210 43.239 -1.029 RESID 46 (L): H 9.551 9.551 8.565 0.986 RESID 47 (N): HA 4.692 4.692 4.481 0.211 RESID 47 (N): CA 52.184 52.184 50.913 1.271 RESID 47 (N): CB 37.987 37.987 37.395 0.592 RESID 47 (N): H 8.851 8.851 7.965 0.886 RESID 48 (T): HA 5.213 5.213 4.328 0.885 RESID 48 (T): CA 60.090 60.090 62.703 -2.612 RESID 48 (T): CB 71.958 71.958 69.819 2.139 RESID 48 (T): H 7.355 7.355 7.403 -0.048 RESID 49 (S): HA 4.309 4.309 4.753 -0.444 RESID 49 (S): CA 60.304 60.304 59.120 1.184 RESID 49 (S): CB 62.910 62.910 63.931 -1.022 RESID 50 (K): HA 4.717 4.717 4.573 0.144 RESID 50 (K): CA 54.915 54.915 56.473 -1.558 RESID 50 (K): CB 33.337 33.337 35.081 -1.744 RESID 50 (K): H 8.146 8.146 7.577 0.569 RESID 51 (G): CA 44.595 44.595 44.951 -0.356 RESID 51 (G): H 7.324 7.324 7.793 -0.469 RESID 52 (L): HA 5.201 5.201 4.453 0.748 RESID 52 (L): CA 53.686 53.686 55.893 -2.207 RESID 52 (L): CB 44.123 44.123 42.437 1.686 RESID 52 (L): H 9.021 9.021 7.847 1.174 RESID 53 (V): HA 4.881 4.881 4.575 0.306 RESID 53 (V): CA 59.764 59.764 60.716 -0.952 RESID 53 (V): CB 34.605 34.605 35.613 -1.008 RESID 53 (V): H 8.604 8.604 7.635 0.969 RESID 54 (L): HA 5.663 5.663 5.143 0.520 RESID 54 (L): CA 52.640 52.640 53.163 -0.523 RESID 54 (L): CB 43.750 43.750 44.018 -0.268 RESID 54 (L): H 8.580 8.580 8.931 -0.351 RESID 55 (V): HA 4.390 4.390 3.846 0.544 RESID 55 (V): CA 64.123 64.123 64.661 -0.538 RESID 55 (V): CB 31.141 31.141 31.855 -0.714 RESID 55 (V): H 9.383 9.383 8.698 0.685 RESID 56 (D): HA 4.671 4.671 4.615 0.056 RESID 56 (D): CA 58.477 58.477 52.935 5.542 RESID 56 (D): CB 41.676 41.676 41.822 -0.146 RESID 56 (D): H 9.295 9.295 7.580 1.715 RESID 57 (S): HA 4.403 4.403 4.372 0.031 RESID 57 (S): CA 55.002 55.002 59.418 -4.416 RESID 57 (S): CB 65.986 65.986 64.094 1.892 RESID 57 (S): H 8.292 8.292 8.260 0.032 RESID 58 (S): HA 4.451 4.451 4.904 -0.453 RESID 58 (S): CA 57.535 57.535 57.398 0.138 RESID 58 (S): CB 64.055 64.055 64.509 -0.454 RESID 58 (S): H 7.694 7.694 8.138 -0.444 RESID 59 (W): HA 4.256 4.256 4.855 -0.599 RESID 59 (W): CA 58.455 58.455 59.400 -0.945 RESID 59 (W): CB 31.091 31.091 30.532 0.558 RESID 59 (W): H 7.501 7.501 8.664 -1.163 RESID 60 (D): HA 4.609 4.609 5.216 -0.607 RESID 60 (D): CA 52.535 52.535 53.822 -1.287 RESID 60 (D): CB 42.808 42.808 44.424 -1.616 RESID 60 (D): H 7.353 7.353 7.881 -0.528 RESID 61 (D): HA 4.589 4.589 4.258 0.332 RESID 61 (D): CA 59.208 59.208 57.872 1.336 RESID 61 (D): CB 42.248 42.248 40.785 1.463 RESID 61 (D): H 8.815 8.815 8.577 0.238 RESID 62 (K): HA 4.097 4.097 4.184 -0.087 RESID 62 (K): CA 60.055 60.055 58.212 1.843 RESID 62 (K): CB 32.142 32.142 32.410 -0.268 RESID 62 (K): H 8.207 8.207 8.237 -0.030 RESID 63 (L): HA 4.212 4.212 4.422 -0.210 RESID 63 (L): CA 57.786 57.786 57.022 0.764 RESID 63 (L): CB 43.917 43.917 43.123 0.794 RESID 63 (L): H 9.540 9.540 7.918 1.622 RESID 64 (T): HA 4.240 4.240 3.968 0.272 RESID 64 (T): CA 67.679 67.679 65.926 1.753 RESID 64 (T): CB 68.510 68.510 68.516 -0.006 RESID 64 (T): H 7.694 7.694 8.590 -0.896 RESID 65 (K): HA 3.685 3.685 3.954 -0.269 RESID 65 (K): CA 61.029 61.029 59.864 1.165 RESID 65 (K): CB 32.490 32.490 32.317 0.173 RESID 65 (K): H 8.611 8.611 7.657 0.954 RESID 66 (E): HA 4.056 4.056 4.181 -0.125 RESID 66 (E): CA 59.828 59.828 58.139 1.689 RESID 66 (E): CB 29.380 29.380 29.694 -0.314 RESID 66 (E): H 7.582 7.582 7.697 -0.115 RESID 67 (L): HA 4.041 4.041 4.132 -0.091 RESID 67 (L): CA 58.644 58.644 57.361 1.283 RESID 67 (L): CB 41.629 41.629 42.079 -0.450 RESID 67 (L): H 8.488 8.488 7.136 1.352 RESID 68 (I): HA 3.440 3.440 3.678 -0.238 RESID 68 (I): CA 65.421 65.421 65.189 0.232 RESID 68 (I): CB 37.573 37.573 37.504 0.069 RESID 68 (I): H 8.301 8.301 8.204 0.097 RESID 69 (E): HA 4.051 4.051 4.107 -0.056 RESID 69 (E): H 8.322 8.322 7.779 0.543 RESID 70 (M): HA 4.058 4.058 4.279 -0.221 RESID 70 (M): CA 59.758 59.758 57.853 1.905 RESID 70 (M): CB 33.781 33.781 33.534 0.247 RESID 70 (M): H 8.430 8.430 7.340 1.090 RESID 71 (V): HA 4.015 4.015 3.810 0.205 RESID 71 (V): CA 65.416 65.416 65.576 -0.160 RESID 71 (V): CB 30.979 30.979 31.561 -0.582 RESID 71 (V): H 8.478 8.478 7.275 1.203 RESID 72 (E): HA 4.522 4.522 4.500 0.022 RESID 72 (E): CA 60.104 60.104 56.770 3.334 RESID 72 (E): CB 28.779 28.779 27.899 0.880 RESID 72 (E): H 8.827 8.827 7.858 0.969 RESID 73 (K): HA 4.115 4.115 4.390 -0.275 RESID 73 (K): CA 58.927 58.927 57.207 1.720 RESID 73 (K): CB 32.395 32.395 34.172 -1.777 RESID 73 (K): H 7.682 7.682 7.970 -0.288 RESID 74 (K): HA 3.933 3.933 4.301 -0.368 RESID 74 (K): CA 58.415 58.415 57.299 1.116 RESID 74 (K): CB 31.427 31.427 32.491 -1.064 RESID 75 (F): HA 4.454 4.454 4.462 -0.008 RESID 75 (F): CA 58.593 58.593 56.611 1.982 RESID 75 (F): CB 39.159 39.159 38.363 0.796 RESID 75 (F): H 8.154 8.154 7.308 0.846 RESID 76 (Q): HA 3.974 3.974 3.952 0.022 RESID 76 (Q): CA 56.453 56.453 56.635 -0.182 RESID 76 (Q): CB 25.875 25.875 26.123 -0.248 RESID 76 (Q): H 7.800 7.800 8.265 -0.465 RESID 77 (K): HA 4.595 4.595 4.502 0.093 RESID 77 (K): CA 54.703 54.703 54.510 0.193 RESID 77 (K): CB 37.541 37.541 36.528 1.013 RESID 77 (K): H 7.535 7.535 8.169 -0.634 RESID 78 (R): HA 4.537 4.537 4.622 -0.085 RESID 78 (R): CA 54.332 54.332 54.358 -0.026 RESID 78 (R): CB 31.710 31.710 31.763 -0.053 RESID 78 (R): H 8.130 8.130 8.284 -0.154 RESID 79 (V): HA 4.576 4.576 4.043 0.533 RESID 79 (V): CA 62.193 62.193 62.879 -0.686 RESID 79 (V): CB 31.410 31.410 31.322 0.088 RESID 79 (V): H 10.202 10.202 9.258 0.944 RESID 80 (T): HA 4.620 4.620 4.521 0.099 RESID 80 (T): CA 62.470 62.470 60.826 1.644 RESID 80 (T): CB 69.248 69.248 70.428 -1.180 RESID 80 (T): H 9.041 9.041 8.561 0.480 RESID 81 (D): HA 5.798 5.798 5.241 0.557 RESID 81 (D): CA 53.264 53.264 54.702 -1.438 RESID 81 (D): CB 47.722 47.722 45.108 2.614 RESID 81 (D): H 7.238 7.238 7.569 -0.331 RESID 82 (V): HA 5.561 5.561 4.792 0.769 RESID 82 (V): CA 59.421 59.421 61.156 -1.735 RESID 82 (V): CB 36.410 36.410 34.362 2.048 RESID 82 (V): H 9.434 9.434 8.925 0.509 RESID 83 (I): HA 4.500 4.500 4.169 0.331 RESID 83 (I): CA 61.020 61.020 61.755 -0.735 RESID 83 (I): CB 40.807 40.807 38.225 2.582 RESID 83 (I): H 8.861 8.861 8.856 0.005 RESID 84 (I): HA 5.056 5.056 4.418 0.638 RESID 84 (I): CA 58.350 58.350 59.106 -0.756 RESID 84 (I): CB 37.697 37.697 37.829 -0.132 RESID 84 (I): H 8.597 8.597 8.694 -0.097 RESID 85 (T): HA 4.411 4.411 4.294 0.117 RESID 85 (T): CA 64.165 64.165 63.358 0.807 RESID 85 (T): CB 70.032 70.032 70.087 -0.055 RESID 85 (T): H 11.087 11.087 8.641 2.446 RESID 86 (H): HA 4.750 4.750 5.281 -0.531 RESID 86 (H): CA 58.114 58.114 53.034 5.080 RESID 86 (H): CB 28.153 28.153 32.153 -4.000 RESID 86 (H): H 7.150 7.150 7.052 0.098 RESID 87 (A): HA 4.341 4.341 4.210 0.131 RESID 87 (A): CA 51.532 51.532 51.641 -0.109 RESID 87 (A): CB 17.393 17.393 18.394 -1.001 RESID 87 (A): H 8.764 8.764 8.253 0.511 RESID 88 (H): HA 5.402 5.402 4.678 0.724 RESID 88 (H): CA 52.580 52.580 54.911 -2.331 RESID 88 (H): CB 35.447 35.447 33.955 1.492 RESID 88 (H): H 6.264 6.264 7.595 -1.331 RESID 89 (A): HA 3.649 3.649 4.183 -0.534 RESID 89 (A): CA 55.973 55.973 55.560 0.413 RESID 89 (A): CB 19.881 19.881 19.174 0.708 RESID 89 (A): H 8.945 8.945 8.763 0.182 RESID 90 (D): HA 2.403 2.403 4.090 -1.687 RESID 90 (D): CA 56.569 56.569 54.183 2.386 RESID 90 (D): CB 36.149 36.149 39.613 -3.464 RESID 90 (D): H 8.199 8.199 8.304 -0.105 RESID 91 (R): HA 3.885 3.885 4.438 -0.553 RESID 91 (R): CA 54.637 54.637 56.657 -2.020 RESID 91 (R): H 6.732 6.732 7.909 -1.177 RESID 92 (I): HA 3.953 3.953 4.584 -0.631 RESID 92 (I): CA 60.877 60.877 60.166 0.711 RESID 92 (I): CB 42.620 42.620 37.022 5.598 RESID 92 (I): H 7.824 7.824 8.426 -0.602 RESID 93 (G): CA 47.287 47.287 47.745 -0.458 RESID 93 (G): H 8.442 8.442 7.917 0.525 RESID 94 (G): CA 44.545 44.545 43.641 0.904 RESID 94 (G): H 7.261 7.261 7.906 -0.645 RESID 95 (I): HA 3.935 3.935 3.687 0.248 RESID 95 (I): CA 63.878 63.878 64.468 -0.590 RESID 95 (I): CB 38.268 38.268 38.466 -0.198 RESID 95 (I): H 8.182 8.182 8.250 -0.068 RESID 96 (K): HA 3.952 3.952 4.101 -0.149 RESID 96 (K): CA 61.362 61.362 58.828 2.534 RESID 96 (K): CB 31.499 31.499 31.631 -0.132 RESID 96 (K): H 9.288 9.288 8.506 0.782 RESID 97 (T): HA 3.855 3.855 4.124 -0.269 RESID 97 (T): CA 67.432 67.432 65.589 1.843 RESID 97 (T): CB 68.034 68.034 68.851 -0.817 RESID 97 (T): H 7.923 7.923 7.678 0.245 RESID 98 (L): HA 3.810 3.810 4.010 -0.200 RESID 98 (L): CA 58.135 58.135 57.743 0.392 RESID 98 (L): CB 39.332 39.332 41.414 -2.082 RESID 98 (L): H 7.697 7.697 8.224 -0.527 RESID 99 (K): HA 4.114 4.114 4.362 -0.248 RESID 99 (K): CA 59.620 59.620 56.230 3.390 RESID 99 (K): CB 31.762 31.762 31.492 0.270 RESID 99 (K): H 8.292 8.292 7.330 0.962 RESID 100 (E): HA 4.101 4.101 4.434 -0.333 RESID 100 (E): CA 59.229 59.229 57.443 1.786 RESID 100 (E): CB 29.644 29.644 31.780 -2.136 RESID 100 (E): H 8.499 8.499 7.877 0.622 RESID 101 (R): HA 4.427 4.427 4.536 -0.109 RESID 101 (R): CA 55.717 55.717 55.501 0.216 RESID 101 (R): CB 31.584 31.584 30.533 1.051 RESID 101 (R): H 7.511 7.511 7.630 -0.119 RESID 102 (G): CA 46.395 46.395 45.048 1.347 RESID 102 (G): H 7.886 7.886 8.351 -0.465 RESID 103 (I): HA 3.601 3.601 4.183 -0.582 RESID 103 (I): CA 61.475 61.475 60.331 1.144 RESID 103 (I): CB 38.442 38.442 39.076 -0.634 RESID 103 (I): H 8.115 8.115 7.634 0.481 RESID 104 (K): HA 3.994 3.994 4.394 -0.400 RESID 104 (K): CA 57.243 57.243 54.337 2.906 RESID 104 (K): CB 33.070 33.070 33.541 -0.471 RESID 104 (K): H 7.444 7.444 8.362 -0.918 RESID 105 (A): HA 4.942 4.942 4.658 0.284 RESID 105 (A): CA 49.317 49.317 50.286 -0.969 RESID 105 (A): CB 17.978 17.978 18.793 -0.814 RESID 105 (A): H 8.639 8.639 8.670 -0.031 RESID 106 (H): HA 5.102 5.102 4.402 0.700 RESID 106 (H): CA 56.152 56.152 57.474 -1.322 RESID 106 (H): CB 29.570 29.570 30.325 -0.755 RESID 106 (H): H 9.346 9.346 7.929 1.417 RESID 107 (S): HA 4.987 4.987 4.612 0.375 RESID 107 (S): CA 58.507 58.507 57.479 1.028 RESID 107 (S): CB 67.160 67.160 65.178 1.982 RESID 107 (S): H 8.509 8.509 8.341 0.168 RESID 108 (T): HA 4.901 4.901 4.541 0.360 RESID 108 (T): CA 61.886 61.886 60.826 1.060 RESID 108 (T): CB 70.413 70.413 70.031 0.382 RESID 108 (T): H 10.128 10.128 8.476 1.652 RESID 109 (A): HA 4.157 4.157 4.110 0.047 RESID 109 (A): CA 55.979 55.979 54.566 1.413 RESID 109 (A): CB 17.745 17.745 18.478 -0.733 RESID 109 (A): H 9.041 9.041 8.920 0.121 RESID 110 (L): HA 4.234 4.234 4.111 0.123 RESID 110 (L): CA 57.791 57.791 57.382 0.409 RESID 110 (L): CB 40.935 40.935 41.870 -0.935 RESID 110 (L): H 8.208 8.208 7.879 0.329 RESID 111 (T): HA 4.068 4.068 4.114 -0.046 RESID 111 (T): CA 66.403 66.403 66.802 -0.399 RESID 111 (T): CB 67.638 67.638 68.585 -0.947 RESID 111 (T): H 8.137 8.137 7.540 0.597 RESID 112 (A): HA 3.849 3.849 4.270 -0.421 RESID 112 (A): CA 55.888 55.888 54.378 1.510 RESID 112 (A): CB 17.294 17.294 18.163 -0.869 RESID 112 (A): H 7.444 7.444 7.619 -0.175 RESID 113 (E): HA 4.088 4.088 4.074 0.014 RESID 113 (E): CA 59.386 59.386 59.169 0.217 RESID 113 (E): CB 29.692 29.692 29.608 0.084 RESID 113 (E): H 7.997 7.997 7.759 0.238 RESID 114 (L): HA 4.086 4.086 4.271 -0.185 RESID 114 (L): CA 57.653 57.653 56.058 1.595 RESID 114 (L): CB 41.014 41.014 42.055 -1.041 RESID 114 (L): H 8.540 8.540 7.573 0.967 RESID 115 (A): HA 4.095 4.095 4.101 -0.006 RESID 115 (A): CA 56.243 56.243 55.393 0.850 RESID 115 (A): CB 18.388 18.388 18.162 0.226 RESID 115 (A): H 8.820 8.820 7.512 1.308 RESID 116 (K): HA 4.372 4.372 4.079 0.293 RESID 116 (K): CA 59.279 59.279 58.663 0.617 RESID 116 (K): CB 32.241 32.241 31.829 0.412 RESID 116 (K): H 7.623 7.623 7.742 -0.119 RESID 117 (K): CB 32.613 32.613 32.225 0.388 RESID 117 (K): H 8.085 8.085 7.785 0.300 RESID 118 (N): HA 4.912 4.912 4.743 0.169 RESID 118 (N): CA 53.232 53.232 54.110 -0.878 RESID 118 (N): CB 39.311 39.311 40.410 -1.099 RESID 118 (N): H 8.077 8.077 8.175 -0.098 RESID 119 (G): CA 45.904 45.904 44.777 1.127 RESID 119 (G): H 7.781 7.781 7.894 -0.113 RESID 120 (Y): HA 4.833 4.833 4.328 0.505 RESID 120 (Y): CA 57.608 57.608 58.943 -1.335 RESID 120 (Y): CB 40.496 40.496 38.861 1.635 RESID 120 (Y): H 8.299 8.299 7.267 1.032 RESID 121 (E): HA 4.155 4.155 4.384 -0.229 RESID 121 (E): CA 57.018 57.018 56.468 0.550 RESID 121 (E): CB 30.259 30.259 30.022 0.237 RESID 121 (E): H 8.003 8.003 8.817 -0.814 RESID 122 (E): HA 4.397 4.397 4.088 0.309 RESID 122 (E): CA 55.238 55.238 56.505 -1.267 RESID 122 (E): CB 31.703 31.703 29.436 2.267 RESID 122 (E): H 8.268 8.268 8.163 0.105 RESID 123 (P): HA 4.756 4.756 4.442 0.314 RESID 123 (P): CA 61.664 61.664 62.316 -0.652 RESID 123 (P): CB 30.926 30.926 32.477 -1.551 RESID 124 (L): HA 4.005 4.005 4.044 -0.039 RESID 124 (L): CA 57.828 57.828 56.253 1.575 RESID 124 (L): CB 44.024 44.024 41.768 2.256 RESID 124 (L): H 8.829 8.829 8.243 0.586 RESID 125 (G): CA 47.138 47.138 45.573 1.565 RESID 125 (G): H 7.413 7.413 7.892 -0.479 RESID 126 (D): HA 4.473 4.473 4.792 -0.319 RESID 126 (D): CA 54.331 54.331 53.953 0.378 RESID 126 (D): CB 40.297 40.297 41.912 -1.615 RESID 126 (D): H 9.772 9.772 8.226 1.546 RESID 127 (L): HA 4.411 4.411 4.605 -0.194 RESID 127 (L): CA 54.710 54.710 53.515 1.195 RESID 127 (L): CB 41.142 41.142 45.901 -4.759 RESID 127 (L): H 8.521 8.521 7.660 0.861 RESID 128 (Q): HA 4.537 4.537 4.645 -0.108 RESID 128 (Q): CA 54.371 54.371 55.423 -1.052 RESID 128 (Q): CB 29.681 29.681 29.743 -0.062 RESID 128 (Q): H 7.960 7.960 8.307 -0.347 RESID 129 (T): HA 4.434 4.434 4.029 0.405 RESID 129 (T): CA 68.716 68.716 65.823 2.893 RESID 129 (T): CB 67.501 67.501 68.912 -1.411 RESID 129 (T): H 8.444 8.444 8.382 0.062 RESID 130 (V): HA 5.152 5.152 4.364 0.788 RESID 130 (V): CA 62.024 62.024 60.800 1.224 RESID 130 (V): CB 34.541 34.541 35.259 -0.718 RESID 130 (V): H 7.549 7.549 7.426 0.123 RESID 131 (T): HA 4.720 4.720 4.551 0.169 RESID 131 (T): CA 62.271 62.271 61.431 0.840 RESID 131 (T): CB 71.331 71.331 70.767 0.564 RESID 131 (T): H 8.691 8.691 8.337 0.354 RESID 132 (N): HA 5.409 5.409 4.746 0.663 RESID 132 (N): CA 53.605 53.605 53.903 -0.298 RESID 132 (N): CB 40.850 40.850 38.452 2.398 RESID 132 (N): H 9.008 9.008 8.532 0.476 RESID 133 (L): HA 4.521 4.521 4.261 0.260 RESID 133 (L): CA 53.672 53.672 54.850 -1.178 RESID 133 (L): CB 45.607 45.607 42.660 2.947 RESID 133 (L): H 9.245 9.245 7.877 1.368 RESID 134 (K): HA 4.817 4.817 4.443 0.374 RESID 134 (K): CA 55.520 55.520 55.654 -0.134 RESID 134 (K): CB 34.943 34.943 34.418 0.525 RESID 134 (K): H 8.057 8.057 7.639 0.418 RESID 135 (F): HA 4.830 4.830 4.664 0.166 RESID 135 (F): CA 55.512 55.512 56.525 -1.013 RESID 135 (F): CB 41.064 41.064 40.320 0.744 RESID 135 (F): H 8.730 8.730 7.409 1.321 RESID 136 (G): CA 47.668 47.668 45.695 1.973 RESID 136 (G): H 8.873 8.873 8.751 0.122 RESID 137 (N): HA 4.731 4.731 4.263 0.468 RESID 137 (N): CA 53.394 53.394 54.483 -1.089 RESID 137 (N): CB 38.485 38.485 37.760 0.725 RESID 138 (M): HA 5.130 5.130 4.892 0.238 RESID 138 (M): CA 55.040 55.040 54.484 0.556 RESID 138 (M): CB 34.025 34.025 37.550 -3.525 RESID 138 (M): H 8.306 8.306 7.673 0.633 RESID 139 (K): HA 4.787 4.787 4.625 0.162 RESID 139 (K): CA 55.971 55.971 55.103 0.868 RESID 139 (K): CB 34.958 34.958 34.610 0.348 RESID 139 (K): H 7.939 7.939 8.275 -0.336 RESID 140 (V): HA 4.675 4.675 4.895 -0.220 RESID 140 (V): CA 61.263 61.263 60.173 1.090 RESID 140 (V): CB 36.626 36.626 36.236 0.390 RESID 140 (V): H 8.674 8.674 8.690 -0.016 RESID 141 (E): HA 5.821 5.821 4.975 0.846 RESID 141 (E): CA 54.295 54.295 55.565 -1.270 RESID 141 (E): CB 34.236 34.236 33.254 0.982 RESID 141 (E): H 9.576 9.576 9.200 0.376 RESID 142 (T): HA 5.450 5.450 4.797 0.653 RESID 142 (T): CA 60.561 60.561 62.411 -1.850 RESID 142 (T): CB 68.968 68.968 69.959 -0.991 RESID 142 (T): H 9.592 9.592 8.293 1.299 RESID 143 (F): HA 6.000 6.000 4.907 1.093 RESID 143 (F): CA 54.743 54.743 58.154 -3.411 RESID 143 (F): CB 42.998 42.998 42.561 0.437 RESID 144 (Y): HA 5.283 5.283 4.877 0.406 RESID 144 (Y): CA 53.337 53.337 53.427 -0.090 RESID 144 (Y): CB 38.585 38.585 39.485 -0.900 RESID 144 (Y): H 8.788 8.788 7.669 1.119 RESID 145 (P): HA 3.729 3.729 4.281 -0.552 RESID 145 (P): CA 62.473 62.473 63.321 -0.848 RESID 145 (P): CB 32.527 32.527 32.643 -0.116 RESID 146 (G): CA 43.399 43.399 44.054 -0.655 RESID 147 (K): HA 4.061 4.061 4.297 -0.236 RESID 147 (K): CA 56.102 56.102 55.751 0.351 RESID 147 (K): CB 34.099 34.099 32.548 1.550 RESID 147 (K): H 7.881 7.881 8.121 -0.240 RESID 148 (G): CA 47.594 47.594 45.540 2.054 RESID 148 (G): H 7.956 7.956 7.836 0.120 RESID 149 (H): HA 3.122 3.122 3.767 -0.645 RESID 149 (H): CA 58.862 58.862 58.242 0.620 RESID 149 (H): CB 27.259 27.259 29.993 -2.734 RESID 149 (H): H 6.821 6.821 7.894 -1.073 RESID 150 (T): HA 4.674 4.674 4.526 0.148 RESID 150 (T): CA 59.460 59.460 59.315 0.145 RESID 150 (T): CB 73.184 73.184 72.183 1.000 RESID 150 (T): H 7.367 7.367 6.951 0.416 RESID 151 (E): HA 3.532 3.532 3.928 -0.396 RESID 151 (E): CA 58.200 58.200 59.891 -1.691 RESID 151 (E): CB 30.725 30.725 29.879 0.846 RESID 151 (E): H 9.712 9.712 9.064 0.648 RESID 152 (D): HA 4.497 4.497 4.700 -0.203 RESID 152 (D): CA 53.742 53.742 51.645 2.097 RESID 152 (D): CB 41.849 41.849 39.147 2.703 RESID 152 (D): H 9.462 9.462 8.196 1.266 RESID 153 (N): HA 4.769 4.769 4.880 -0.111 RESID 153 (N): CA 54.234 54.234 52.925 1.309 RESID 153 (N): CB 39.357 39.357 40.412 -1.055 RESID 153 (N): H 6.492 6.492 7.703 -1.211 RESID 154 (I): HA 5.415 5.415 4.618 0.797 RESID 154 (I): CA 59.877 59.877 59.712 0.165 RESID 154 (I): CB 42.210 42.210 41.944 0.266 RESID 154 (I): H 8.511 8.511 8.166 0.345 RESID 155 (V): HA 5.157 5.157 5.129 0.028 RESID 155 (V): CA 58.866 58.866 58.663 0.203 RESID 155 (V): CB 33.792 33.792 34.707 -0.915 RESID 155 (V): H 9.101 9.101 8.703 0.398 RESID 156 (V): HA 5.124 5.124 4.505 0.619 RESID 156 (V): CA 60.974 60.974 61.460 -0.486 RESID 156 (V): CB 34.934 34.934 34.524 0.410 RESID 156 (V): H 8.085 8.085 7.876 0.209 RESID 157 (W): HA 5.583 5.583 5.039 0.544 RESID 157 (W): CA 54.349 54.349 55.229 -0.880 RESID 157 (W): CB 34.325 34.325 34.108 0.217 RESID 157 (W): H 10.217 10.217 9.105 1.112 RESID 158 (L): HA 5.203 5.203 4.795 0.408 RESID 158 (L): CA 50.440 50.440 51.386 -0.946 RESID 158 (L): CB 41.222 41.222 43.019 -1.797 RESID 158 (L): H 8.041 8.041 6.805 1.236 RESID 159 (P): HA 3.721 3.721 4.390 -0.669 RESID 159 (P): CA 64.052 64.052 63.656 0.396 RESID 159 (P): CB 32.708 32.708 30.689 2.019 RESID 160 (Q): HA 3.956 3.956 4.017 -0.061 RESID 160 (Q): CA 57.278 57.278 56.175 1.103 RESID 160 (Q): CB 28.404 28.404 30.161 -1.757 RESID 160 (Q): H 8.853 8.853 8.340 0.513 RESID 161 (Y): HA 4.709 4.709 4.542 0.167 RESID 161 (Y): CA 56.464 56.464 57.770 -1.306 RESID 161 (Y): CB 42.225 42.225 39.362 2.863 RESID 162 (N): HA 3.363 3.363 3.766 -0.403 RESID 162 (N): CA 54.803 54.803 54.167 0.636 RESID 162 (N): CB 35.926 35.926 36.532 -0.606 RESID 162 (N): H 7.555 7.555 7.817 -0.262 RESID 163 (I): HA 4.561 4.561 4.344 0.217 RESID 163 (I): CA 60.430 60.430 60.687 -0.257 RESID 163 (I): CB 41.735 41.735 38.675 3.061 RESID 163 (I): H 6.216 6.216 7.319 -1.103 RESID 164 (L): HA 5.357 5.357 5.074 0.283 RESID 164 (L): CA 52.736 52.736 53.688 -0.952 RESID 164 (L): CB 46.315 46.315 45.582 0.733 RESID 164 (L): H 8.933 8.933 7.945 0.988 RESID 165 (V): HA 4.299 4.299 4.559 -0.260 RESID 165 (V): CA 62.192 62.192 60.946 1.246 RESID 165 (V): CB 30.301 30.301 31.780 -1.479 RESID 165 (V): H 10.434 10.434 8.773 1.661 RESID 166 (G): CA 45.835 45.835 46.553 -0.719 RESID 166 (G): H 8.808 8.808 8.923 -0.115 RESID 167 (G): CA 45.287 45.287 44.652 0.635 RESID 167 (G): H 7.777 7.777 8.092 -0.315 RESID 168 (C): HA 4.461 4.461 4.093 0.368 RESID 168 (C): CA 63.031 63.031 59.262 3.769 RESID 168 (C): CB 29.612 29.612 24.949 4.663 RESID 168 (C): H 8.204 8.204 8.728 -0.524 RESID 169 (L): HA 3.972 3.972 4.825 -0.853 RESID 169 (L): CA 56.335 56.335 57.209 -0.874 RESID 169 (L): CB 44.130 44.130 43.776 0.354 RESID 169 (L): H 6.680 6.680 8.244 -1.564 RESID 170 (V): HA 4.419 4.419 4.319 0.100 RESID 170 (V): CA 61.204 61.204 60.563 0.641 RESID 170 (V): CB 34.117 34.117 31.026 3.091 RESID 170 (V): H 7.781 7.781 7.780 0.001 RESID 171 (K): HA 4.781 4.781 4.427 0.354 RESID 171 (K): CA 52.404 52.404 55.502 -3.099 RESID 171 (K): CB 32.301 32.301 33.788 -1.487 RESID 171 (K): H 8.488 8.488 7.976 0.512 RESID 172 (S): HA 4.594 4.594 4.552 0.042 RESID 172 (S): CA 57.699 57.699 58.308 -0.609 RESID 172 (S): CB 64.263 64.263 64.794 -0.531 RESID 172 (S): H 8.473 8.473 8.713 -0.240 RESID 173 (T): HA 3.100 3.100 3.410 -0.310 RESID 173 (T): CA 64.804 64.804 65.402 -0.598 RESID 173 (T): CB 68.111 68.111 68.598 -0.487 RESID 173 (T): H 8.275 8.275 8.701 -0.426 RESID 174 (S): HA 4.345 4.345 4.194 0.151 RESID 174 (S): CA 58.978 58.978 59.261 -0.283 RESID 174 (S): CB 63.409 63.409 62.830 0.579 RESID 174 (S): H 7.970 7.970 7.910 0.060 RESID 175 (A): HA 4.539 4.539 4.275 0.264 RESID 175 (A): CA 52.727 52.727 53.009 -0.282 RESID 175 (A): CB 19.661 19.661 19.991 -0.330 RESID 175 (A): H 7.814 7.814 7.326 0.488 RESID 176 (K): HA 4.610 4.610 4.621 -0.011 RESID 176 (K): CA 55.117 55.117 56.094 -0.977 RESID 176 (K): CB 33.117 33.117 33.350 -0.233 RESID 176 (K): H 8.914 8.914 8.625 0.289 RESID 177 (D): HA 4.690 4.690 4.676 0.014 RESID 177 (D): CA 52.828 52.828 53.272 -0.444 RESID 177 (D): CB 42.912 42.912 41.615 1.297 RESID 177 (D): H 7.867 7.867 7.729 0.138 RESID 178 (L): HA 4.029 4.029 4.245 -0.216 RESID 178 (L): CA 55.498 55.498 55.243 0.255 RESID 178 (L): CB 42.242 42.242 42.136 0.106 RESID 178 (L): H 8.333 8.333 8.566 -0.233 RESID 179 (G): CA 45.294 45.294 44.715 0.579 RESID 179 (G): H 8.715 8.715 7.942 0.772 RESID 180 (N): HA 4.676 4.676 4.511 0.165 RESID 180 (N): CA 53.729 53.729 53.818 -0.089 RESID 180 (N): CB 38.246 38.246 39.203 -0.957 RESID 180 (N): H 8.855 8.855 8.159 0.696 RESID 181 (V): HA 4.751 4.751 4.603 0.148 RESID 181 (V): CA 60.486 60.486 62.384 -1.898 RESID 181 (V): CB 31.566 31.566 32.074 -0.508 RESID 181 (V): H 8.524 8.524 8.283 0.241 RESID 182 (A): HA 4.154 4.154 4.099 0.055 RESID 182 (A): CA 55.955 55.955 54.816 1.139 RESID 182 (A): CB 18.480 18.480 19.002 -0.522 RESID 182 (A): H 8.189 8.189 7.755 0.434 RESID 183 (D): HA 4.920 4.920 4.688 0.232 RESID 183 (D): CA 52.898 52.898 53.455 -0.557 RESID 183 (D): CB 41.451 41.451 40.083 1.368 RESID 183 (D): H 8.082 8.082 8.192 -0.110 RESID 184 (A): HA 4.419 4.419 4.473 -0.054 RESID 184 (A): CA 51.222 51.222 51.053 0.169 RESID 184 (A): CB 22.332 22.332 22.247 0.085 RESID 184 (A): H 7.058 7.058 7.221 -0.163 RESID 185 (Y): HA 4.646 4.646 4.811 -0.165 RESID 185 (Y): CA 56.712 56.712 57.431 -0.719 RESID 185 (Y): CB 38.371 38.371 37.475 0.896 RESID 185 (Y): H 8.844 8.844 8.933 -0.089 RESID 186 (V): HA 4.120 4.120 4.014 0.106 RESID 186 (V): CA 67.234 67.234 65.969 1.265 RESID 186 (V): CB 31.720 31.720 31.767 -0.048 RESID 186 (V): H 8.626 8.626 8.415 0.211 RESID 187 (N): HA 4.801 4.801 4.711 0.090 RESID 187 (N): CA 55.707 55.707 55.155 0.552 RESID 187 (N): CB 38.024 38.024 38.501 -0.477 RESID 187 (N): H 8.887 8.887 8.738 0.149 RESID 188 (E): HA 4.505 4.505 4.553 -0.048 RESID 188 (E): CA 58.127 58.127 57.132 0.995 RESID 188 (E): CB 31.015 31.015 30.370 0.645 RESID 188 (E): H 7.957 7.957 7.738 0.219 RESID 189 (W): HA 4.712 4.712 4.498 0.214 RESID 189 (W): CA 59.561 59.561 60.989 -1.428 RESID 189 (W): CB 30.777 30.777 29.474 1.304 RESID 189 (W): H 8.065 8.065 8.813 -0.748 RESID 190 (S): HA 4.021 4.021 4.084 -0.063 RESID 190 (S): CA 62.020 62.020 61.535 0.485 RESID 190 (S): CB 62.016 62.016 62.714 -0.698 RESID 190 (S): H 8.468 8.468 8.613 -0.145 RESID 191 (T): HA 4.035 4.035 4.136 -0.101 RESID 191 (T): CA 66.332 66.332 65.953 0.379 RESID 191 (T): CB 68.522 68.522 68.539 -0.017 RESID 191 (T): H 7.580 7.580 8.225 -0.645 RESID 192 (S): HA 4.247 4.247 4.207 0.040 RESID 192 (S): CA 62.217 62.217 61.437 0.780 RESID 192 (S): CB 62.028 62.028 62.659 -0.631 RESID 192 (S): H 8.616 8.616 8.058 0.558 RESID 193 (I): HA 3.753 3.753 3.861 -0.108 RESID 193 (I): CA 64.397 64.397 64.134 0.263 RESID 193 (I): CB 35.777 35.777 36.763 -0.986 RESID 193 (I): H 8.172 8.172 8.496 -0.324 RESID 194 (E): HA 4.063 4.063 4.058 0.005 RESID 194 (E): CA 60.461 60.461 59.232 1.229 RESID 194 (E): CB 29.036 29.036 29.209 -0.173 RESID 194 (E): H 8.673 8.673 7.939 0.734 RESID 195 (N): HA 4.562 4.562 4.754 -0.192 RESID 195 (N): CA 55.659 55.659 55.388 0.271 RESID 195 (N): CB 37.410 37.410 40.125 -2.715 RESID 195 (N): H 8.692 8.692 7.949 0.743 RESID 196 (V): HA 3.603 3.603 3.813 -0.210 RESID 196 (V): CA 67.544 67.544 65.533 2.011 RESID 196 (V): CB 31.517 31.517 31.647 -0.130 RESID 196 (V): H 7.775 7.775 7.750 0.025 RESID 197 (L): HA 4.012 4.012 4.456 -0.444 RESID 197 (L): CA 57.450 57.450 57.273 0.178 RESID 197 (L): CB 42.363 42.363 41.801 0.562 RESID 197 (L): H 8.167 8.167 8.025 0.142 RESID 198 (K): HA 3.963 3.963 4.049 -0.086 RESID 198 (K): CA 58.050 58.050 58.224 -0.174 RESID 198 (K): CB 33.234 33.234 32.273 0.961 RESID 198 (K): H 8.043 8.043 7.620 0.423 RESID 199 (R): HA 3.622 3.622 3.671 -0.049 RESID 199 (R): CA 58.625 58.625 57.171 1.454 RESID 199 (R): CB 30.507 30.507 29.597 0.910 RESID 199 (R): H 7.119 7.119 7.347 -0.228 RESID 200 (Y): HA 4.439 4.439 4.360 0.079 RESID 200 (Y): CA 54.859 54.859 57.139 -2.280 RESID 200 (Y): CB 36.695 36.695 38.989 -2.294 RESID 200 (Y): H 7.276 7.276 7.098 0.178 RESID 201 (R): HA 4.269 4.269 4.538 -0.269 RESID 201 (R): CA 57.139 57.139 56.063 1.076 RESID 201 (R): CB 30.719 30.719 30.601 0.118 RESID 201 (R): H 7.878 7.878 8.731 -0.853 RESID 202 (N): HA 4.990 4.990 4.878 0.112 RESID 202 (N): CA 52.524 52.524 52.898 -0.374 RESID 202 (N): CB 38.719 38.719 39.844 -1.125 RESID 202 (N): H 8.543 8.543 8.127 0.416 RESID 203 (I): HA 4.105 4.105 4.271 -0.166 RESID 203 (I): CA 62.847 62.847 63.506 -0.659 RESID 203 (I): CB 41.096 41.096 38.307 2.789 RESID 203 (I): H 8.291 8.291 7.978 0.313 RESID 204 (N): HA 5.132 5.132 4.766 0.366 RESID 204 (N): CA 54.513 54.513 54.041 0.472 RESID 204 (N): CB 39.761 39.761 41.160 -1.399 RESID 204 (N): H 9.450 9.450 8.884 0.566 RESID 205 (A): HA 5.051 5.051 4.802 0.249 RESID 205 (A): CA 51.456 51.456 51.492 -0.036 RESID 205 (A): CB 21.904 21.904 21.759 0.145 RESID 205 (A): H 7.439 7.439 7.630 -0.191 RESID 206 (V): HA 5.302 5.302 4.692 0.610 RESID 206 (V): CA 60.200 60.200 61.519 -1.319 RESID 206 (V): CB 34.559 34.559 33.681 0.878 RESID 206 (V): H 8.728 8.728 8.470 0.258 RESID 207 (V): HA 4.630 4.630 4.433 0.197 RESID 207 (V): CA 58.369 58.369 59.481 -1.112 RESID 207 (V): CB 33.700 33.700 32.373 1.327 RESID 207 (V): H 9.038 9.038 8.141 0.897 RESID 208 (P): HA 4.827 4.827 4.736 0.091 RESID 208 (P): CA 62.077 62.077 62.444 -0.367 RESID 208 (P): CB 32.734 32.734 32.668 0.066 RESID 209 (G): CA 47.753 47.753 45.263 2.490 RESID 209 (G): H 7.352 7.352 8.471 -1.119 RESID 210 (H): HA 4.493 4.493 5.108 -0.615 RESID 210 (H): CA 55.379 55.379 54.948 0.431 RESID 210 (H): CB 31.233 31.233 29.927 1.306 RESID 210 (H): H 7.733 7.733 7.959 -0.226 RESID 211 (G): CA 43.749 43.749 46.266 -2.517 RESID 211 (G): H 9.424 9.424 9.021 0.403 RESID 212 (E): HA 4.250 4.250 4.506 -0.256 RESID 212 (E): CA 57.154 57.154 54.492 2.662 RESID 212 (E): CB 30.286 30.286 32.289 -2.003 RESID 212 (E): H 8.347 8.347 7.949 0.398 RESID 213 (V): HA 3.943 3.943 4.161 -0.218 RESID 213 (V): CA 64.058 64.058 62.878 1.180 RESID 213 (V): CB 32.179 32.179 32.406 -0.227 RESID 213 (V): H 8.389 8.389 8.314 0.075 RESID 214 (G): CA 45.688 45.688 45.572 0.116 RESID 214 (G): H 8.226 8.226 9.140 -0.914 RESID 215 (D): HA 4.913 4.913 4.758 0.155 RESID 215 (D): CA 52.726 52.726 53.196 -0.470 RESID 215 (D): CB 41.601 41.601 42.360 -0.759 RESID 215 (D): H 8.448 8.448 7.530 0.918 RESID 216 (K): HA 3.996 3.996 4.095 -0.099 RESID 216 (K): CA 59.964 59.964 58.651 1.312 RESID 216 (K): CB 32.526 32.526 32.377 0.149 RESID 216 (K): H 8.721 8.721 8.766 -0.045 RESID 217 (G): CA 47.213 47.213 46.910 0.304 RESID 217 (G): H 9.322 9.322 8.111 1.211 RESID 218 (L): HA 4.324 4.324 3.998 0.326 RESID 218 (L): CA 59.510 59.510 57.520 1.990 RESID 218 (L): CB 41.443 41.443 41.536 -0.093 RESID 218 (L): H 8.558 8.558 7.916 0.642 RESID 219 (L): HA 4.090 4.090 4.096 -0.006 RESID 219 (L): CA 59.777 59.777 58.560 1.217 RESID 219 (L): CB 40.352 40.352 41.412 -1.060 RESID 219 (L): H 8.046 8.046 7.664 0.382 RESID 220 (L): HA 4.113 4.113 3.919 0.194 RESID 220 (L): CA 57.987 57.987 57.801 0.186 RESID 220 (L): CB 40.157 40.157 41.331 -1.174 RESID 220 (L): H 7.055 7.055 7.270 -0.215 RESID 221 (H): HA 4.519 4.519 4.228 0.291 RESID 221 (H): CA 58.962 58.962 59.418 -0.456 RESID 221 (H): CB 30.178 30.178 29.851 0.327 RESID 221 (H): H 8.837 8.837 8.300 0.537 RESID 222 (T): HA 4.479 4.479 3.741 0.738 RESID 222 (T): CA 68.781 68.781 66.621 2.160 RESID 222 (T): CB 68.705 68.705 68.439 0.266 RESID 222 (T): H 7.730 7.730 8.357 -0.627 RESID 223 (L): HA 3.943 3.943 3.893 0.050 RESID 223 (L): CA 58.362 58.362 58.288 0.074 RESID 223 (L): CB 41.393 41.393 41.178 0.215 RESID 223 (L): H 7.548 7.548 7.301 0.247 RESID 224 (D): HA 4.376 4.376 4.318 0.058 RESID 224 (D): CA 57.584 57.584 56.783 0.801 RESID 224 (D): CB 40.297 40.297 40.391 -0.094 RESID 224 (D): H 7.728 7.728 8.263 -0.535 RESID 225 (L): HA 3.987 3.987 4.059 -0.072 RESID 225 (L): CA 56.306 56.306 56.294 0.012 RESID 225 (L): CB 42.213 42.213 41.915 0.298 RESID 225 (L): H 7.474 7.474 7.173 0.301 RESID 226 (L): HA 4.044 4.044 4.171 -0.127 RESID 226 (L): CA 55.298 55.298 55.888 -0.590 RESID 226 (L): CB 43.788 43.788 42.598 1.190 RESID 226 (L): H 7.090 7.090 7.531 -0.441 N HA C CA CB H RESID 4 (V): ----- 0.049 ----- 0.235 ----- 0.020 RESID 5 (E): ----- -0.214 ----- -0.180 0.838 ----- RESID 6 (K): ----- -0.226 ----- 0.606 -0.871 0.032 RESID 7 (T): ----- -0.360 ----- 2.443 -0.849 0.200 RESID 8 (V): ----- 1.194 ----- -1.349 3.470 -0.421 RESID 9 (I): ----- 0.195 ----- 0.479 1.715 0.968 RESID 10 (K): ----- 0.635 ----- -0.210 0.762 0.384 RESID 11 (N): ----- 0.125 ----- -1.761 -2.541 -0.179 RESID 12 (E): ----- 0.011 ----- 1.030 0.126 0.086 RESID 13 (T): ----- 0.065 ----- -0.974 0.324 -0.807 RESID 14 (G): ----- ----- ----- 1.014 ----- -0.351 RESID 15 (T): ----- 0.083 ----- -1.103 1.074 0.055 RESID 16 (I): ----- 0.302 ----- 1.329 0.174 0.169 RESID 17 (S): ----- 0.379 ----- -1.601 0.901 0.988 RESID 18 (I): ----- 0.707 ----- 0.026 -1.697 0.556 RESID 19 (S): ----- 1.294 ----- -1.325 0.499 0.729 RESID 20 (Q): ----- 0.807 ----- 2.635 0.883 0.374 RESID 21 (L): ----- 0.256 ----- 1.663 -0.049 0.241 RESID 22 (N): ----- -0.360 ----- 0.423 -1.370 0.163 RESID 23 (K): ----- -0.001 ----- 1.764 0.475 ----- RESID 24 (N): ----- 0.747 ----- 0.124 2.969 -0.171 RESID 25 (V): ----- 0.538 ----- 0.670 1.825 -0.354 RESID 26 (W): ----- 0.073 ----- -0.145 -2.504 0.286 RESID 27 (V): ----- 0.248 ----- 0.977 0.773 1.225 RESID 28 (H): ----- 0.270 ----- 0.063 1.149 -0.108 RESID 29 (T): ----- 1.174 ----- -0.188 2.629 0.633 RESID 30 (E): ----- 0.672 ----- 0.814 ----- 0.455 RESID 31 (L): ----- -0.043 ----- 0.564 -1.254 0.601 RESID 32 (G): ----- ----- ----- 0.046 ----- -0.440 RESID 33 (S): ----- -0.570 ----- -0.638 -1.855 -0.681 RESID 34 (F): ----- 0.339 ----- -0.927 1.144 0.607 RESID 35 (N): ----- -0.073 ----- -0.183 0.233 ----- RESID 36 (G): ----- ----- ----- 0.291 ----- -0.103 RESID 37 (E): ----- 0.102 ----- 0.067 -0.203 0.010 RESID 38 (A): ----- -0.358 ----- 0.794 -1.664 -0.082 RESID 39 (V): ----- 0.024 ----- 0.673 -0.285 -0.206 RESID 40 (P): ----- 0.428 ----- -0.414 -0.642 ----- RESID 41 (S): ----- -0.042 ----- 1.011 0.928 0.451 RESID 42 (N): ----- 1.762 ----- -3.000 3.768 0.162 RESID 43 (G): ----- ----- ----- -0.893 ----- 0.715 RESID 44 (L): ----- 0.820 ----- -2.436 2.295 1.224 RESID 45 (V): ----- -0.601 ----- 2.255 -0.279 1.264 RESID 46 (L): ----- 0.082 ----- -0.311 -1.029 0.986 RESID 47 (N): ----- 0.211 ----- 1.271 0.592 0.886 RESID 48 (T): ----- 0.885 ----- -2.612 2.139 -0.048 RESID 49 (S): ----- -0.444 ----- 1.184 -1.022 ----- RESID 50 (K): ----- 0.144 ----- -1.558 -1.744 0.569 RESID 51 (G): ----- ----- ----- -0.356 ----- -0.469 RESID 52 (L): ----- 0.748 ----- -2.207 1.686 1.174 RESID 53 (V): ----- 0.306 ----- -0.952 -1.008 0.969 RESID 54 (L): ----- 0.520 ----- -0.523 -0.268 -0.351 RESID 55 (V): ----- 0.544 ----- -0.538 -0.714 0.685 RESID 56 (D): ----- 0.056 ----- 5.542 -0.146 1.715 RESID 57 (S): ----- 0.031 ----- -4.416 1.892 0.032 RESID 58 (S): ----- -0.453 ----- 0.138 -0.454 -0.444 RESID 59 (W): ----- -0.599 ----- -0.945 0.558 -1.163 RESID 60 (D): ----- -0.607 ----- -1.287 -1.616 -0.528 RESID 61 (D): ----- 0.332 ----- 1.336 1.463 0.238 RESID 62 (K): ----- -0.087 ----- 1.843 -0.268 -0.030 RESID 63 (L): ----- -0.210 ----- 0.764 0.794 1.622 RESID 64 (T): ----- 0.272 ----- 1.753 -0.006 -0.896 RESID 65 (K): ----- -0.269 ----- 1.165 0.173 0.954 RESID 66 (E): ----- -0.125 ----- 1.689 -0.314 -0.115 RESID 67 (L): ----- -0.091 ----- 1.283 -0.450 1.352 RESID 68 (I): ----- -0.238 ----- 0.232 0.069 0.097 RESID 69 (E): ----- -0.056 ----- ----- ----- 0.543 RESID 70 (M): ----- -0.221 ----- 1.905 0.247 1.090 RESID 71 (V): ----- 0.205 ----- -0.160 -0.582 1.203 RESID 72 (E): ----- 0.022 ----- 3.334 0.880 0.969 RESID 73 (K): ----- -0.275 ----- 1.720 -1.777 -0.288 RESID 74 (K): ----- -0.368 ----- 1.116 -1.064 ----- RESID 75 (F): ----- -0.008 ----- 1.982 0.796 0.846 RESID 76 (Q): ----- 0.022 ----- -0.182 -0.248 -0.465 RESID 77 (K): ----- 0.093 ----- 0.193 1.013 -0.634 RESID 78 (R): ----- -0.085 ----- -0.026 -0.053 -0.154 RESID 79 (V): ----- 0.533 ----- -0.686 0.088 0.944 RESID 80 (T): ----- 0.099 ----- 1.644 -1.180 0.480 RESID 81 (D): ----- 0.557 ----- -1.438 2.614 -0.331 RESID 82 (V): ----- 0.769 ----- -1.735 2.048 0.509 RESID 83 (I): ----- 0.331 ----- -0.735 2.582 0.005 RESID 84 (I): ----- 0.638 ----- -0.756 -0.132 -0.097 RESID 85 (T): ----- 0.117 ----- 0.807 -0.055 2.446 RESID 86 (H): ----- -0.531 ----- 5.080 -4.000 0.098 RESID 87 (A): ----- 0.131 ----- -0.109 -1.001 0.511 RESID 88 (H): ----- 0.724 ----- -2.331 1.492 -1.331 RESID 89 (A): ----- -0.534 ----- 0.413 0.708 0.182 RESID 90 (D): ----- -1.687 ----- 2.386 -3.464 -0.105 RESID 91 (R): ----- -0.553 ----- -2.020 ----- -1.177 RESID 92 (I): ----- -0.631 ----- 0.711 5.598 -0.602 RESID 93 (G): ----- ----- ----- -0.458 ----- 0.525 RESID 94 (G): ----- ----- ----- 0.904 ----- -0.645 RESID 95 (I): ----- 0.248 ----- -0.590 -0.198 -0.068 RESID 96 (K): ----- -0.149 ----- 2.534 -0.132 0.782 RESID 97 (T): ----- -0.269 ----- 1.843 -0.817 0.245 RESID 98 (L): ----- -0.200 ----- 0.392 -2.082 -0.527 RESID 99 (K): ----- -0.248 ----- 3.390 0.270 0.962 RESID 100 (E): ----- -0.333 ----- 1.786 -2.136 0.622 RESID 101 (R): ----- -0.109 ----- 0.216 1.051 -0.119 RESID 102 (G): ----- ----- ----- 1.347 ----- -0.465 RESID 103 (I): ----- -0.582 ----- 1.144 -0.634 0.481 RESID 104 (K): ----- -0.400 ----- 2.906 -0.471 -0.918 RESID 105 (A): ----- 0.284 ----- -0.969 -0.814 -0.031 RESID 106 (H): ----- 0.700 ----- -1.322 -0.755 1.417 RESID 107 (S): ----- 0.375 ----- 1.028 1.982 0.168 RESID 108 (T): ----- 0.360 ----- 1.060 0.382 1.652 RESID 109 (A): ----- 0.047 ----- 1.413 -0.733 0.121 RESID 110 (L): ----- 0.123 ----- 0.409 -0.935 0.329 RESID 111 (T): ----- -0.046 ----- -0.399 -0.947 0.597 RESID 112 (A): ----- -0.421 ----- 1.510 -0.869 -0.175 RESID 113 (E): ----- 0.014 ----- 0.217 0.084 0.238 RESID 114 (L): ----- -0.185 ----- 1.595 -1.041 0.967 RESID 115 (A): ----- -0.006 ----- 0.850 0.226 1.308 RESID 116 (K): ----- 0.293 ----- 0.617 0.412 -0.119 RESID 117 (K): ----- ----- ----- ----- 0.388 0.300 RESID 118 (N): ----- 0.169 ----- -0.878 -1.099 -0.098 RESID 119 (G): ----- ----- ----- 1.127 ----- -0.113 RESID 120 (Y): ----- 0.505 ----- -1.335 1.635 1.032 RESID 121 (E): ----- -0.229 ----- 0.550 0.237 -0.814 RESID 122 (E): ----- 0.309 ----- -1.267 2.267 0.105 RESID 123 (P): ----- 0.314 ----- -0.652 -1.551 ----- RESID 124 (L): ----- -0.039 ----- 1.575 2.256 0.586 RESID 125 (G): ----- ----- ----- 1.565 ----- -0.479 RESID 126 (D): ----- -0.319 ----- 0.378 -1.615 1.546 RESID 127 (L): ----- -0.194 ----- 1.195 -4.759 0.861 RESID 128 (Q): ----- -0.108 ----- -1.052 -0.062 -0.347 RESID 129 (T): ----- 0.405 ----- 2.893 -1.411 0.062 RESID 130 (V): ----- 0.788 ----- 1.224 -0.718 0.123 RESID 131 (T): ----- 0.169 ----- 0.840 0.564 0.354 RESID 132 (N): ----- 0.663 ----- -0.298 2.398 0.476 RESID 133 (L): ----- 0.260 ----- -1.178 2.947 1.368 RESID 134 (K): ----- 0.374 ----- -0.134 0.525 0.418 RESID 135 (F): ----- 0.166 ----- -1.013 0.744 1.321 RESID 136 (G): ----- ----- ----- 1.973 ----- 0.122 RESID 137 (N): ----- 0.468 ----- -1.089 0.725 ----- RESID 138 (M): ----- 0.238 ----- 0.556 -3.525 0.633 RESID 139 (K): ----- 0.162 ----- 0.868 0.348 -0.336 RESID 140 (V): ----- -0.220 ----- 1.090 0.390 -0.016 RESID 141 (E): ----- 0.846 ----- -1.270 0.982 0.376 RESID 142 (T): ----- 0.653 ----- -1.850 -0.991 1.299 RESID 143 (F): ----- 1.093 ----- -3.411 0.437 ----- RESID 144 (Y): ----- 0.406 ----- -0.090 -0.900 1.119 RESID 145 (P): ----- -0.552 ----- -0.848 -0.116 ----- RESID 146 (G): ----- ----- ----- -0.655 ----- ----- RESID 147 (K): ----- -0.236 ----- 0.351 1.550 -0.240 RESID 148 (G): ----- ----- ----- 2.054 ----- 0.120 RESID 149 (H): ----- -0.645 ----- 0.620 -2.734 -1.073 RESID 150 (T): ----- 0.148 ----- 0.145 1.000 0.416 RESID 151 (E): ----- -0.396 ----- -1.691 0.846 0.648 RESID 152 (D): ----- -0.203 ----- 2.097 2.703 1.266 RESID 153 (N): ----- -0.111 ----- 1.309 -1.055 -1.211 RESID 154 (I): ----- 0.797 ----- 0.165 0.266 0.345 RESID 155 (V): ----- 0.028 ----- 0.203 -0.915 0.398 RESID 156 (V): ----- 0.619 ----- -0.486 0.410 0.209 RESID 157 (W): ----- 0.544 ----- -0.880 0.217 1.112 RESID 158 (L): ----- 0.408 ----- -0.946 -1.797 1.236 RESID 159 (P): ----- -0.669 ----- 0.396 2.019 ----- RESID 160 (Q): ----- -0.061 ----- 1.103 -1.757 0.513 RESID 161 (Y): ----- 0.167 ----- -1.306 2.863 ----- RESID 162 (N): ----- -0.403 ----- 0.636 -0.606 -0.262 RESID 163 (I): ----- 0.217 ----- -0.257 3.061 -1.103 RESID 164 (L): ----- 0.283 ----- -0.952 0.733 0.988 RESID 165 (V): ----- -0.260 ----- 1.246 -1.479 1.661 RESID 166 (G): ----- ----- ----- -0.719 ----- -0.115 RESID 167 (G): ----- ----- ----- 0.635 ----- -0.315 RESID 168 (C): ----- 0.368 ----- 3.769 4.663 -0.524 RESID 169 (L): ----- -0.853 ----- -0.874 0.354 -1.564 RESID 170 (V): ----- 0.100 ----- 0.641 3.091 0.001 RESID 171 (K): ----- 0.354 ----- -3.099 -1.487 0.512 RESID 172 (S): ----- 0.042 ----- -0.609 -0.531 -0.240 RESID 173 (T): ----- -0.310 ----- -0.598 -0.487 -0.426 RESID 174 (S): ----- 0.151 ----- -0.283 0.579 0.060 RESID 175 (A): ----- 0.264 ----- -0.282 -0.330 0.488 RESID 176 (K): ----- -0.011 ----- -0.977 -0.233 0.289 RESID 177 (D): ----- 0.014 ----- -0.444 1.297 0.138 RESID 178 (L): ----- -0.216 ----- 0.255 0.106 -0.233 RESID 179 (G): ----- ----- ----- 0.579 ----- 0.772 RESID 180 (N): ----- 0.165 ----- -0.089 -0.957 0.696 RESID 181 (V): ----- 0.148 ----- -1.898 -0.508 0.241 RESID 182 (A): ----- 0.055 ----- 1.139 -0.522 0.434 RESID 183 (D): ----- 0.232 ----- -0.557 1.368 -0.110 RESID 184 (A): ----- -0.054 ----- 0.169 0.085 -0.163 RESID 185 (Y): ----- -0.165 ----- -0.719 0.896 -0.089 RESID 186 (V): ----- 0.106 ----- 1.265 -0.048 0.211 RESID 187 (N): ----- 0.090 ----- 0.552 -0.477 0.149 RESID 188 (E): ----- -0.048 ----- 0.995 0.645 0.219 RESID 189 (W): ----- 0.214 ----- -1.428 1.304 -0.748 RESID 190 (S): ----- -0.063 ----- 0.485 -0.698 -0.145 RESID 191 (T): ----- -0.101 ----- 0.379 -0.017 -0.645 RESID 192 (S): ----- 0.040 ----- 0.780 -0.631 0.558 RESID 193 (I): ----- -0.108 ----- 0.263 -0.986 -0.324 RESID 194 (E): ----- 0.005 ----- 1.229 -0.173 0.734 RESID 195 (N): ----- -0.192 ----- 0.271 -2.715 0.743 RESID 196 (V): ----- -0.210 ----- 2.011 -0.130 0.025 RESID 197 (L): ----- -0.444 ----- 0.178 0.562 0.142 RESID 198 (K): ----- -0.086 ----- -0.174 0.961 0.423 RESID 199 (R): ----- -0.049 ----- 1.454 0.910 -0.228 RESID 200 (Y): ----- 0.079 ----- -2.280 -2.294 0.178 RESID 201 (R): ----- -0.269 ----- 1.076 0.118 -0.853 RESID 202 (N): ----- 0.112 ----- -0.374 -1.125 0.416 RESID 203 (I): ----- -0.166 ----- -0.659 2.789 0.313 RESID 204 (N): ----- 0.366 ----- 0.472 -1.399 0.566 RESID 205 (A): ----- 0.249 ----- -0.036 0.145 -0.191 RESID 206 (V): ----- 0.610 ----- -1.319 0.878 0.258 RESID 207 (V): ----- 0.197 ----- -1.112 1.327 0.897 RESID 208 (P): ----- 0.091 ----- -0.367 0.066 ----- RESID 209 (G): ----- ----- ----- 2.490 ----- -1.119 RESID 210 (H): ----- -0.615 ----- 0.431 1.306 -0.226 RESID 211 (G): ----- ----- ----- -2.517 ----- 0.403 RESID 212 (E): ----- -0.256 ----- 2.662 -2.003 0.398 RESID 213 (V): ----- -0.218 ----- 1.180 -0.227 0.075 RESID 214 (G): ----- ----- ----- 0.116 ----- -0.914 RESID 215 (D): ----- 0.155 ----- -0.470 -0.759 0.918 RESID 216 (K): ----- -0.099 ----- 1.312 0.149 -0.045 RESID 217 (G): ----- ----- ----- 0.304 ----- 1.211 RESID 218 (L): ----- 0.326 ----- 1.990 -0.093 0.642 RESID 219 (L): ----- -0.006 ----- 1.217 -1.060 0.382 RESID 220 (L): ----- 0.194 ----- 0.186 -1.174 -0.215 RESID 221 (H): ----- 0.291 ----- -0.456 0.327 0.537 RESID 222 (T): ----- 0.738 ----- 2.160 0.266 -0.627 RESID 223 (L): ----- 0.050 ----- 0.074 0.215 0.247 RESID 224 (D): ----- 0.058 ----- 0.801 -0.094 -0.535 RESID 225 (L): ----- -0.072 ----- 0.012 0.298 0.301 RESID 226 (L): ----- -0.127 ----- -0.590 1.190 -0.441 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 243 Average Difference: -0.074 +/- 0.453 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: 1.408 ppm Count: 222 Average Difference: -0.237 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 199 Average Difference: -0.099 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 210 Average Difference: -0.219 +/- 0.659 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.407 -0.002 RESID 3 (K): CA 56.151 56.151 56.031 0.120 RESID 3 (K): H 8.477 8.477 8.352 0.125 RESID 4 (V): HA 4.189 4.189 4.430 -0.241 RESID 4 (V): CA 62.161 62.161 62.292 -0.131 RESID 4 (V): H 8.249 8.249 8.089 0.160 RESID 5 (E): HA 4.400 4.400 4.606 -0.206 RESID 5 (E): CA 56.208 56.208 55.806 0.402 RESID 5 (E): CB 30.651 30.651 32.012 -1.361 RESID 6 (K): HA 4.461 4.461 4.093 0.368 RESID 6 (K): CA 56.066 56.066 56.883 -0.817 RESID 6 (K): CB 33.256 33.256 32.233 1.023 RESID 6 (K): H 8.391 8.391 8.689 -0.298 RESID 7 (T): HA 4.325 4.325 4.654 -0.329 RESID 7 (T): CA 63.394 63.394 61.302 2.092 RESID 7 (T): CB 69.625 69.625 71.039 -1.414 RESID 7 (T): H 8.378 8.378 8.065 0.313 RESID 8 (V): HA 5.177 5.177 4.046 1.131 RESID 8 (V): CA 61.341 61.341 62.631 -1.290 RESID 8 (V): CB 34.907 34.907 31.488 3.419 RESID 8 (V): H 8.160 8.160 8.627 -0.467 RESID 9 (I): HA 4.512 4.512 4.364 0.148 RESID 9 (I): CA 60.353 60.353 59.719 0.634 RESID 9 (I): CB 40.270 40.270 38.579 1.691 RESID 9 (I): H 9.317 9.317 8.388 0.929 RESID 10 (K): HA 5.603 5.603 4.936 0.667 RESID 10 (K): CA 54.527 54.527 55.027 -0.500 RESID 10 (K): CB 37.068 37.068 36.499 0.569 RESID 10 (K): H 8.585 8.585 8.188 0.397 RESID 11 (N): HA 4.827 4.827 4.812 0.015 RESID 11 (N): CA 51.781 51.781 52.623 -0.842 RESID 11 (N): CB 37.655 37.655 39.210 -1.555 RESID 11 (N): H 8.480 8.480 8.265 0.215 RESID 12 (E): HA 4.097 4.097 4.170 -0.073 RESID 12 (E): CA 60.285 60.285 58.772 1.513 RESID 12 (E): CB 29.696 29.696 29.602 0.094 RESID 12 (E): H 8.954 8.954 8.815 0.139 RESID 13 (T): HA 4.349 4.349 4.333 0.016 RESID 13 (T): CA 61.505 61.505 62.983 -1.478 RESID 13 (T): CB 69.555 69.555 69.470 0.085 RESID 13 (T): H 7.458 7.458 8.089 -0.631 RESID 14 (G): CA 46.221 46.221 45.189 1.032 RESID 14 (G): H 7.697 7.697 8.238 -0.541 RESID 15 (T): HA 4.224 4.224 4.091 0.133 RESID 15 (T): CA 63.060 63.060 64.874 -1.814 RESID 15 (T): CB 70.027 70.027 69.280 0.747 RESID 15 (T): H 8.184 8.184 8.020 0.164 RESID 16 (I): HA 5.043 5.043 5.225 -0.182 RESID 16 (I): CA 61.327 61.327 59.590 1.737 RESID 16 (I): CB 41.857 41.857 42.172 -0.315 RESID 16 (I): H 7.896 7.896 7.537 0.359 RESID 17 (S): HA 5.620 5.620 5.255 0.365 RESID 17 (S): CA 56.386 56.386 58.270 -1.883 RESID 17 (S): CB 66.695 66.695 65.624 1.071 RESID 17 (S): H 9.189 9.189 8.371 0.818 RESID 18 (I): HA 5.915 5.915 5.249 0.666 RESID 18 (I): CA 59.398 59.398 59.378 0.020 RESID 18 (I): CB 40.734 40.734 42.283 -1.549 RESID 18 (I): H 9.456 9.456 8.720 0.736 RESID 19 (S): HA 5.696 5.696 4.424 1.272 RESID 19 (S): CA 56.332 56.332 57.273 -0.940 RESID 19 (S): CB 65.676 65.676 64.887 0.789 RESID 19 (S): H 9.407 9.407 8.710 0.697 RESID 20 (Q): HA 2.930 2.930 2.033 0.897 RESID 20 (Q): CA 58.384 58.384 56.126 2.258 RESID 20 (Q): CB 29.037 29.037 28.158 0.879 RESID 20 (Q): H 8.378 8.378 8.029 0.349 RESID 21 (L): HA 4.521 4.521 4.272 0.249 RESID 21 (L): CA 56.288 56.288 54.442 1.846 RESID 21 (L): CB 42.822 42.822 42.789 0.033 RESID 21 (L): H 8.653 8.653 8.306 0.347 RESID 22 (N): HA 4.484 4.484 4.837 -0.353 RESID 22 (N): CA 52.416 52.416 51.833 0.583 RESID 22 (N): CB 39.386 39.386 40.155 -0.769 RESID 22 (N): H 8.300 8.300 7.781 0.519 RESID 23 (K): HA 3.998 3.998 3.978 0.020 RESID 23 (K): CA 60.115 60.115 58.470 1.645 RESID 23 (K): CB 32.364 32.364 31.841 0.523 RESID 24 (N): HA 5.214 5.214 4.424 0.790 RESID 24 (N): CA 54.183 54.183 54.442 -0.259 RESID 24 (N): CB 40.607 40.607 37.611 2.996 RESID 24 (N): H 8.401 8.401 8.909 -0.508 RESID 25 (V): HA 4.889 4.889 4.541 0.348 RESID 25 (V): CA 62.557 62.557 61.900 0.657 RESID 25 (V): CB 33.866 33.866 32.479 1.387 RESID 25 (V): H 7.683 7.683 8.029 -0.346 RESID 26 (W): HA 5.391 5.391 5.331 0.060 RESID 26 (W): CA 55.442 55.442 55.586 -0.144 RESID 26 (W): CB 31.048 31.048 33.950 -2.901 RESID 26 (W): H 9.543 9.543 9.219 0.324 RESID 27 (V): HA 4.849 4.849 4.608 0.241 RESID 27 (V): CA 61.778 61.778 61.483 0.295 RESID 27 (V): CB 34.214 34.214 33.166 1.048 RESID 27 (V): H 9.990 9.990 8.754 1.236 RESID 28 (H): HA 5.792 5.792 5.591 0.201 RESID 28 (H): CA 53.735 53.735 53.843 -0.108 RESID 28 (H): CB 32.822 32.822 31.862 0.960 RESID 28 (H): H 8.539 8.539 8.721 -0.182 RESID 29 (T): HA 6.150 6.150 5.049 1.101 RESID 29 (T): CA 61.191 61.191 61.601 -0.410 RESID 29 (T): CB 72.886 72.886 71.234 1.652 RESID 29 (T): H 9.426 9.426 8.989 0.437 RESID 30 (E): HA 6.002 6.002 5.553 0.449 RESID 30 (E): CA 54.716 54.716 53.665 1.051 RESID 30 (E): H 8.932 8.932 8.437 0.495 RESID 31 (L): HA 4.670 4.670 5.010 -0.340 RESID 31 (L): CA 53.856 53.856 54.099 -0.243 RESID 31 (L): CB 42.507 42.507 45.704 -3.197 RESID 31 (L): H 8.724 8.724 7.987 0.737 RESID 32 (G): CA 42.653 42.653 44.502 -1.849 RESID 32 (G): H 8.197 8.197 7.838 0.359 RESID 33 (S): HA 4.927 4.927 4.633 0.294 RESID 33 (S): CA 56.653 56.653 58.344 -1.691 RESID 33 (S): CB 63.986 63.986 63.784 0.202 RESID 33 (S): H 7.519 7.519 8.449 -0.930 RESID 34 (F): HA 4.730 4.730 4.720 0.010 RESID 34 (F): CA 57.640 57.640 57.544 0.096 RESID 34 (F): CB 41.378 41.378 39.339 2.039 RESID 34 (F): H 8.754 8.754 7.978 0.776 RESID 35 (N): HA 4.270 4.270 4.603 -0.333 RESID 35 (N): CA 53.816 53.816 52.770 1.046 RESID 35 (N): CB 37.514 37.514 39.085 -1.571 RESID 36 (G): CA 45.483 45.483 44.709 0.774 RESID 36 (G): H 8.494 8.494 7.644 0.850 RESID 37 (E): HA 4.624 4.624 4.448 0.176 RESID 37 (E): CA 54.568 54.568 55.579 -1.011 RESID 37 (E): CB 32.392 32.392 32.486 -0.094 RESID 37 (E): H 7.754 7.754 7.703 0.051 RESID 38 (A): HA 4.914 4.914 4.448 0.466 RESID 38 (A): CA 51.302 51.302 52.466 -1.164 RESID 38 (A): CB 19.199 19.199 19.155 0.044 RESID 38 (A): H 8.453 8.453 8.563 -0.110 RESID 39 (V): HA 4.789 4.789 4.529 0.260 RESID 39 (V): CA 58.905 58.905 58.790 0.115 RESID 39 (V): CB 34.860 34.860 34.536 0.324 RESID 39 (V): H 8.447 8.447 8.561 -0.114 RESID 40 (P): HA 5.799 5.799 5.284 0.515 RESID 40 (P): CA 62.313 62.313 62.747 -0.434 RESID 40 (P): CB 32.383 32.383 32.564 -0.181 RESID 41 (S): HA 4.786 4.786 4.787 -0.001 RESID 41 (S): CA 57.995 57.995 56.345 1.650 RESID 41 (S): CB 65.219 65.219 64.339 0.880 RESID 41 (S): H 9.150 9.150 8.861 0.289 RESID 42 (N): HA 6.324 6.324 4.807 1.517 RESID 42 (N): CA 51.229 51.229 53.149 -1.920 RESID 42 (N): CB 42.875 42.875 39.250 3.625 RESID 42 (N): H 8.497 8.497 8.385 0.112 RESID 43 (G): CA 44.119 44.119 44.727 -0.608 RESID 43 (G): H 8.680 8.680 7.934 0.746 RESID 44 (L): HA 5.738 5.738 5.084 0.654 RESID 44 (L): CA 53.088 53.088 55.321 -2.233 RESID 44 (L): CB 49.706 49.706 46.631 3.075 RESID 44 (L): H 9.087 9.087 8.136 0.951 RESID 45 (V): HA 4.574 4.574 4.991 -0.417 RESID 45 (V): CA 62.195 62.195 60.915 1.280 RESID 45 (V): CB 34.244 34.244 35.050 -0.806 RESID 45 (V): H 10.055 10.055 8.924 1.131 RESID 46 (L): HA 5.150 5.150 4.983 0.167 RESID 46 (L): CA 52.895 52.895 53.422 -0.527 RESID 46 (L): CB 42.210 42.210 42.638 -0.428 RESID 46 (L): H 9.551 9.551 8.765 0.786 RESID 47 (N): HA 4.692 4.692 4.436 0.256 RESID 47 (N): CA 52.184 52.184 50.811 1.373 RESID 47 (N): CB 37.987 37.987 37.475 0.512 RESID 47 (N): H 8.851 8.851 8.369 0.482 RESID 48 (T): HA 5.213 5.213 4.303 0.910 RESID 48 (T): CA 60.090 60.090 62.367 -2.277 RESID 48 (T): CB 71.958 71.958 70.096 1.862 RESID 48 (T): H 7.355 7.355 7.348 0.007 RESID 49 (S): HA 4.309 4.309 4.676 -0.367 RESID 49 (S): CA 60.304 60.304 59.015 1.289 RESID 49 (S): CB 62.910 62.910 63.149 -0.239 RESID 50 (K): HA 4.717 4.717 4.540 0.177 RESID 50 (K): CA 54.915 54.915 55.767 -0.852 RESID 50 (K): CB 33.337 33.337 33.754 -0.417 RESID 50 (K): H 8.146 8.146 7.340 0.806 RESID 51 (G): CA 44.595 44.595 44.369 0.226 RESID 51 (G): H 7.324 7.324 7.505 -0.181 RESID 52 (L): HA 5.201 5.201 4.507 0.694 RESID 52 (L): CA 53.686 53.686 55.564 -1.878 RESID 52 (L): CB 44.123 44.123 42.716 1.407 RESID 52 (L): H 9.021 9.021 8.040 0.981 RESID 53 (V): HA 4.881 4.881 4.555 0.326 RESID 53 (V): CA 59.764 59.764 61.072 -1.308 RESID 53 (V): CB 34.605 34.605 35.491 -0.886 RESID 53 (V): H 8.604 8.604 7.764 0.840 RESID 54 (L): HA 5.663 5.663 4.987 0.676 RESID 54 (L): CA 52.640 52.640 53.458 -0.818 RESID 54 (L): CB 43.750 43.750 43.734 0.016 RESID 54 (L): H 8.580 8.580 9.091 -0.511 RESID 55 (V): HA 4.390 4.390 3.892 0.498 RESID 55 (V): CA 64.123 64.123 64.050 0.073 RESID 55 (V): CB 31.141 31.141 31.509 -0.368 RESID 55 (V): H 9.383 9.383 8.688 0.695 RESID 56 (D): HA 4.671 4.671 4.704 -0.033 RESID 56 (D): CA 58.477 58.477 53.007 5.470 RESID 56 (D): CB 41.676 41.676 41.795 -0.119 RESID 56 (D): H 9.295 9.295 7.576 1.719 RESID 57 (S): HA 4.403 4.403 4.428 -0.025 RESID 57 (S): CA 55.002 55.002 59.471 -4.468 RESID 57 (S): CB 65.986 65.986 64.021 1.965 RESID 57 (S): H 8.292 8.292 8.052 0.240 RESID 58 (S): HA 4.451 4.451 4.852 -0.401 RESID 58 (S): CA 57.535 57.535 57.437 0.098 RESID 58 (S): CB 64.055 64.055 65.493 -1.438 RESID 58 (S): H 7.694 7.694 8.371 -0.677 RESID 59 (W): HA 4.256 4.256 4.787 -0.531 RESID 59 (W): CA 58.455 58.455 60.401 -1.946 RESID 59 (W): CB 31.091 31.091 30.290 0.801 RESID 59 (W): H 7.501 7.501 8.807 -1.306 RESID 60 (D): HA 4.609 4.609 5.159 -0.550 RESID 60 (D): CA 52.535 52.535 53.332 -0.797 RESID 60 (D): CB 42.808 42.808 44.925 -2.117 RESID 60 (D): H 7.353 7.353 7.608 -0.255 RESID 61 (D): HA 4.589 4.589 4.340 0.249 RESID 61 (D): CA 59.208 59.208 58.185 1.023 RESID 61 (D): CB 42.248 42.248 40.817 1.431 RESID 61 (D): H 8.815 8.815 8.538 0.277 RESID 62 (K): HA 4.097 4.097 4.129 -0.032 RESID 62 (K): CA 60.055 60.055 58.801 1.254 RESID 62 (K): CB 32.142 32.142 32.350 -0.208 RESID 62 (K): H 8.207 8.207 8.396 -0.189 RESID 63 (L): HA 4.212 4.212 4.263 -0.051 RESID 63 (L): CA 57.786 57.786 57.591 0.195 RESID 63 (L): CB 43.917 43.917 42.498 1.419 RESID 63 (L): H 9.540 9.540 7.342 2.198 RESID 64 (T): HA 4.240 4.240 3.951 0.289 RESID 64 (T): CA 67.679 67.679 65.907 1.772 RESID 64 (T): CB 68.510 68.510 68.370 0.140 RESID 64 (T): H 7.694 7.694 8.202 -0.508 RESID 65 (K): HA 3.685 3.685 3.955 -0.270 RESID 65 (K): CA 61.029 61.029 59.909 1.120 RESID 65 (K): CB 32.490 32.490 32.252 0.238 RESID 65 (K): H 8.611 8.611 7.655 0.956 RESID 66 (E): HA 4.056 4.056 4.127 -0.071 RESID 66 (E): CA 59.828 59.828 57.741 2.087 RESID 66 (E): CB 29.380 29.380 29.875 -0.495 RESID 66 (E): H 7.582 7.582 7.805 -0.223 RESID 67 (L): HA 4.041 4.041 4.244 -0.203 RESID 67 (L): CA 58.644 58.644 56.658 1.986 RESID 67 (L): CB 41.629 41.629 43.193 -1.564 RESID 67 (L): H 8.488 8.488 7.490 0.998 RESID 68 (I): HA 3.440 3.440 3.663 -0.223 RESID 68 (I): CA 65.421 65.421 64.910 0.511 RESID 68 (I): CB 37.573 37.573 37.301 0.272 RESID 68 (I): H 8.301 8.301 8.647 -0.346 RESID 69 (E): HA 4.051 4.051 4.190 -0.139 RESID 69 (E): H 8.322 8.322 7.903 0.419 RESID 70 (M): HA 4.058 4.058 4.385 -0.327 RESID 70 (M): CA 59.758 59.758 58.547 1.211 RESID 70 (M): CB 33.781 33.781 33.581 0.200 RESID 70 (M): H 8.430 8.430 7.612 0.818 RESID 71 (V): HA 4.015 4.015 3.814 0.201 RESID 71 (V): CA 65.416 65.416 65.662 -0.246 RESID 71 (V): CB 30.979 30.979 31.328 -0.349 RESID 71 (V): H 8.478 8.478 7.359 1.119 RESID 72 (E): HA 4.522 4.522 4.502 0.020 RESID 72 (E): CA 60.104 60.104 56.254 3.850 RESID 72 (E): CB 28.779 28.779 27.943 0.836 RESID 72 (E): H 8.827 8.827 7.659 1.168 RESID 73 (K): HA 4.115 4.115 4.378 -0.263 RESID 73 (K): CA 58.927 58.927 58.003 0.924 RESID 73 (K): CB 32.395 32.395 34.152 -1.757 RESID 73 (K): H 7.682 7.682 7.932 -0.250 RESID 74 (K): HA 3.933 3.933 4.248 -0.315 RESID 74 (K): CA 58.415 58.415 57.201 1.214 RESID 74 (K): CB 31.427 31.427 32.409 -0.982 RESID 75 (F): HA 4.454 4.454 4.508 -0.054 RESID 75 (F): CA 58.593 58.593 56.933 1.660 RESID 75 (F): CB 39.159 39.159 39.151 0.008 RESID 75 (F): H 8.154 8.154 7.194 0.960 RESID 76 (Q): HA 3.974 3.974 3.927 0.047 RESID 76 (Q): CA 56.453 56.453 56.656 -0.203 RESID 76 (Q): CB 25.875 25.875 26.049 -0.174 RESID 76 (Q): H 7.800 7.800 8.277 -0.477 RESID 77 (K): HA 4.595 4.595 4.484 0.111 RESID 77 (K): CA 54.703 54.703 54.467 0.236 RESID 77 (K): CB 37.541 37.541 36.456 1.085 RESID 77 (K): H 7.535 7.535 8.096 -0.561 RESID 78 (R): HA 4.537 4.537 4.696 -0.159 RESID 78 (R): CA 54.332 54.332 54.376 -0.044 RESID 78 (R): CB 31.710 31.710 31.981 -0.271 RESID 78 (R): H 8.130 8.130 8.344 -0.214 RESID 79 (V): HA 4.576 4.576 4.195 0.381 RESID 79 (V): CA 62.193 62.193 62.561 -0.368 RESID 79 (V): CB 31.410 31.410 31.979 -0.569 RESID 79 (V): H 10.202 10.202 9.194 1.008 RESID 80 (T): HA 4.620 4.620 4.519 0.101 RESID 80 (T): CA 62.470 62.470 60.738 1.732 RESID 80 (T): CB 69.248 69.248 70.240 -0.992 RESID 80 (T): H 9.041 9.041 8.269 0.772 RESID 81 (D): HA 5.798 5.798 5.160 0.638 RESID 81 (D): CA 53.264 53.264 54.340 -1.076 RESID 81 (D): CB 47.722 47.722 44.633 3.089 RESID 81 (D): H 7.238 7.238 7.739 -0.501 RESID 82 (V): HA 5.561 5.561 4.830 0.731 RESID 82 (V): CA 59.421 59.421 61.076 -1.655 RESID 82 (V): CB 36.410 36.410 33.957 2.453 RESID 82 (V): H 9.434 9.434 9.117 0.317 RESID 83 (I): HA 4.500 4.500 4.168 0.332 RESID 83 (I): CA 61.020 61.020 61.641 -0.621 RESID 83 (I): CB 40.807 40.807 38.000 2.807 RESID 83 (I): H 8.861 8.861 8.969 -0.108 RESID 84 (I): HA 5.056 5.056 4.462 0.594 RESID 84 (I): CA 58.350 58.350 58.705 -0.355 RESID 84 (I): CB 37.697 37.697 38.539 -0.842 RESID 84 (I): H 8.597 8.597 8.805 -0.208 RESID 85 (T): HA 4.411 4.411 4.301 0.110 RESID 85 (T): CA 64.165 64.165 63.318 0.847 RESID 85 (T): CB 70.032 70.032 70.236 -0.204 RESID 85 (T): H 11.087 11.087 8.680 2.407 RESID 86 (H): HA 4.750 4.750 5.013 -0.263 RESID 86 (H): CA 58.114 58.114 52.831 5.283 RESID 86 (H): CB 28.153 28.153 31.920 -3.767 RESID 86 (H): H 7.150 7.150 7.388 -0.238 RESID 87 (A): HA 4.341 4.341 4.249 0.092 RESID 87 (A): CA 51.532 51.532 51.574 -0.042 RESID 87 (A): CB 17.393 17.393 18.350 -0.957 RESID 87 (A): H 8.764 8.764 8.475 0.289 RESID 88 (H): HA 5.402 5.402 4.608 0.794 RESID 88 (H): CA 52.580 52.580 54.886 -2.306 RESID 88 (H): CB 35.447 35.447 34.161 1.286 RESID 88 (H): H 6.264 6.264 7.539 -1.275 RESID 89 (A): HA 3.649 3.649 4.203 -0.554 RESID 89 (A): CA 55.973 55.973 55.338 0.635 RESID 89 (A): CB 19.881 19.881 19.211 0.670 RESID 89 (A): H 8.945 8.945 8.872 0.073 RESID 90 (D): HA 2.403 2.403 4.031 -1.628 RESID 90 (D): CA 56.569 56.569 53.855 2.714 RESID 90 (D): CB 36.149 36.149 39.590 -3.441 RESID 90 (D): H 8.199 8.199 8.485 -0.286 RESID 91 (R): HA 3.885 3.885 4.400 -0.515 RESID 91 (R): CA 54.637 54.637 56.744 -2.107 RESID 91 (R): H 6.732 6.732 7.818 -1.086 RESID 92 (I): HA 3.953 3.953 4.587 -0.634 RESID 92 (I): CA 60.877 60.877 60.364 0.513 RESID 92 (I): CB 42.620 42.620 36.987 5.633 RESID 92 (I): H 7.824 7.824 8.340 -0.516 RESID 93 (G): CA 47.287 47.287 47.698 -0.411 RESID 93 (G): H 8.442 8.442 7.842 0.600 RESID 94 (G): CA 44.545 44.545 43.671 0.874 RESID 94 (G): H 7.261 7.261 7.856 -0.595 RESID 95 (I): HA 3.935 3.935 3.639 0.296 RESID 95 (I): CA 63.878 63.878 64.583 -0.705 RESID 95 (I): CB 38.268 38.268 38.405 -0.137 RESID 95 (I): H 8.182 8.182 8.376 -0.194 RESID 96 (K): HA 3.952 3.952 4.137 -0.185 RESID 96 (K): CA 61.362 61.362 58.792 2.570 RESID 96 (K): CB 31.499 31.499 31.807 -0.308 RESID 96 (K): H 9.288 9.288 8.186 1.102 RESID 97 (T): HA 3.855 3.855 4.119 -0.264 RESID 97 (T): CA 67.432 67.432 65.864 1.568 RESID 97 (T): CB 68.034 68.034 68.906 -0.872 RESID 97 (T): H 7.923 7.923 7.822 0.101 RESID 98 (L): HA 3.810 3.810 4.039 -0.229 RESID 98 (L): CA 58.135 58.135 57.692 0.443 RESID 98 (L): CB 39.332 39.332 41.561 -2.229 RESID 98 (L): H 7.697 7.697 8.233 -0.536 RESID 99 (K): HA 4.114 4.114 4.353 -0.239 RESID 99 (K): CA 59.620 59.620 56.439 3.181 RESID 99 (K): CB 31.762 31.762 31.803 -0.041 RESID 99 (K): H 8.292 8.292 7.312 0.980 RESID 100 (E): HA 4.101 4.101 4.424 -0.323 RESID 100 (E): CA 59.229 59.229 57.515 1.714 RESID 100 (E): CB 29.644 29.644 31.558 -1.914 RESID 100 (E): H 8.499 8.499 7.777 0.722 RESID 101 (R): HA 4.427 4.427 4.486 -0.059 RESID 101 (R): CA 55.717 55.717 55.997 -0.280 RESID 101 (R): CB 31.584 31.584 30.556 1.028 RESID 101 (R): H 7.511 7.511 7.740 -0.229 RESID 102 (G): CA 46.395 46.395 45.162 1.233 RESID 102 (G): H 7.886 7.886 8.343 -0.457 RESID 103 (I): HA 3.601 3.601 4.212 -0.611 RESID 103 (I): CA 61.475 61.475 60.349 1.126 RESID 103 (I): CB 38.442 38.442 39.067 -0.625 RESID 103 (I): H 8.115 8.115 7.639 0.476 RESID 104 (K): HA 3.994 3.994 4.433 -0.439 RESID 104 (K): CA 57.243 57.243 54.343 2.901 RESID 104 (K): CB 33.070 33.070 33.757 -0.687 RESID 104 (K): H 7.444 7.444 8.390 -0.946 RESID 105 (A): HA 4.942 4.942 4.723 0.219 RESID 105 (A): CA 49.317 49.317 50.258 -0.941 RESID 105 (A): CB 17.978 17.978 18.917 -0.939 RESID 105 (A): H 8.639 8.639 8.662 -0.023 RESID 106 (H): HA 5.102 5.102 4.420 0.682 RESID 106 (H): CA 56.152 56.152 57.463 -1.311 RESID 106 (H): CB 29.570 29.570 30.327 -0.757 RESID 106 (H): H 9.346 9.346 8.018 1.328 RESID 107 (S): HA 4.987 4.987 4.759 0.228 RESID 107 (S): CA 58.507 58.507 57.331 1.176 RESID 107 (S): CB 67.160 67.160 64.996 2.164 RESID 107 (S): H 8.509 8.509 8.331 0.178 RESID 108 (T): HA 4.901 4.901 4.378 0.523 RESID 108 (T): CA 61.886 61.886 61.209 0.677 RESID 108 (T): CB 70.413 70.413 70.451 -0.038 RESID 108 (T): H 10.128 10.128 8.367 1.761 RESID 109 (A): HA 4.157 4.157 3.969 0.188 RESID 109 (A): CA 55.979 55.979 55.096 0.883 RESID 109 (A): CB 17.745 17.745 18.372 -0.627 RESID 109 (A): H 9.041 9.041 9.152 -0.111 RESID 110 (L): HA 4.234 4.234 4.140 0.094 RESID 110 (L): CA 57.791 57.791 57.491 0.300 RESID 110 (L): CB 40.935 40.935 41.712 -0.777 RESID 110 (L): H 8.208 8.208 7.922 0.286 RESID 111 (T): HA 4.068 4.068 4.074 -0.006 RESID 111 (T): CA 66.403 66.403 66.718 -0.315 RESID 111 (T): CB 67.638 67.638 68.374 -0.736 RESID 111 (T): H 8.137 8.137 7.728 0.409 RESID 112 (A): HA 3.849 3.849 4.274 -0.425 RESID 112 (A): CA 55.888 55.888 54.479 1.409 RESID 112 (A): CB 17.294 17.294 18.441 -1.147 RESID 112 (A): H 7.444 7.444 7.640 -0.196 RESID 113 (E): HA 4.088 4.088 4.050 0.038 RESID 113 (E): CA 59.386 59.386 59.342 0.044 RESID 113 (E): CB 29.692 29.692 29.474 0.218 RESID 113 (E): H 7.997 7.997 7.494 0.503 RESID 114 (L): HA 4.086 4.086 4.194 -0.108 RESID 114 (L): CA 57.653 57.653 56.288 1.365 RESID 114 (L): CB 41.014 41.014 41.934 -0.920 RESID 114 (L): H 8.540 8.540 7.588 0.952 RESID 115 (A): HA 4.095 4.095 4.062 0.033 RESID 115 (A): CA 56.243 56.243 55.320 0.923 RESID 115 (A): CB 18.388 18.388 18.195 0.193 RESID 115 (A): H 8.820 8.820 7.492 1.328 RESID 116 (K): HA 4.372 4.372 4.061 0.311 RESID 116 (K): CA 59.279 59.279 58.783 0.496 RESID 116 (K): CB 32.241 32.241 31.704 0.537 RESID 116 (K): H 7.623 7.623 7.776 -0.153 RESID 117 (K): CB 32.613 32.613 32.363 0.250 RESID 117 (K): H 8.085 8.085 7.633 0.452 RESID 118 (N): HA 4.912 4.912 4.756 0.156 RESID 118 (N): CA 53.232 53.232 54.225 -0.993 RESID 118 (N): CB 39.311 39.311 40.432 -1.121 RESID 118 (N): H 8.077 8.077 8.294 -0.217 RESID 119 (G): CA 45.904 45.904 44.767 1.137 RESID 119 (G): H 7.781 7.781 7.709 0.072 RESID 120 (Y): HA 4.833 4.833 4.326 0.507 RESID 120 (Y): CA 57.608 57.608 59.003 -1.395 RESID 120 (Y): CB 40.496 40.496 38.824 1.673 RESID 120 (Y): H 8.299 8.299 7.240 1.059 RESID 121 (E): HA 4.155 4.155 4.357 -0.202 RESID 121 (E): CA 57.018 57.018 55.973 1.045 RESID 121 (E): CB 30.259 30.259 29.905 0.354 RESID 121 (E): H 8.003 8.003 8.858 -0.855 RESID 122 (E): HA 4.397 4.397 4.164 0.233 RESID 122 (E): CA 55.238 55.238 56.379 -1.141 RESID 122 (E): CB 31.703 31.703 29.826 1.877 RESID 122 (E): H 8.268 8.268 8.022 0.246 RESID 123 (P): HA 4.756 4.756 4.451 0.305 RESID 123 (P): CA 61.664 61.664 62.345 -0.681 RESID 123 (P): CB 30.926 30.926 32.466 -1.540 RESID 124 (L): HA 4.005 4.005 4.052 -0.047 RESID 124 (L): CA 57.828 57.828 56.192 1.636 RESID 124 (L): CB 44.024 44.024 41.657 2.367 RESID 124 (L): H 8.829 8.829 8.269 0.560 RESID 125 (G): CA 47.138 47.138 45.726 1.412 RESID 125 (G): H 7.413 7.413 8.068 -0.655 RESID 126 (D): HA 4.473 4.473 4.701 -0.228 RESID 126 (D): CA 54.331 54.331 53.821 0.510 RESID 126 (D): CB 40.297 40.297 42.188 -1.891 RESID 126 (D): H 9.772 9.772 8.070 1.702 RESID 127 (L): HA 4.411 4.411 4.645 -0.234 RESID 127 (L): CA 54.710 54.710 53.477 1.233 RESID 127 (L): CB 41.142 41.142 45.747 -4.605 RESID 127 (L): H 8.521 8.521 7.758 0.763 RESID 128 (Q): HA 4.537 4.537 4.601 -0.064 RESID 128 (Q): CA 54.371 54.371 55.312 -0.941 RESID 128 (Q): CB 29.681 29.681 30.191 -0.510 RESID 128 (Q): H 7.960 7.960 8.049 -0.089 RESID 129 (T): HA 4.434 4.434 3.993 0.441 RESID 129 (T): CA 68.716 68.716 65.698 3.018 RESID 129 (T): CB 67.501 67.501 68.975 -1.474 RESID 129 (T): H 8.444 8.444 8.260 0.184 RESID 130 (V): HA 5.152 5.152 4.248 0.904 RESID 130 (V): CA 62.024 62.024 61.703 0.320 RESID 130 (V): CB 34.541 34.541 34.159 0.382 RESID 130 (V): H 7.549 7.549 7.667 -0.118 RESID 131 (T): HA 4.720 4.720 4.497 0.223 RESID 131 (T): CA 62.271 62.271 61.043 1.228 RESID 131 (T): CB 71.331 71.331 69.346 1.986 RESID 131 (T): H 8.691 8.691 8.768 -0.077 RESID 132 (N): HA 5.409 5.409 4.774 0.635 RESID 132 (N): CA 53.605 53.605 54.261 -0.656 RESID 132 (N): CB 40.850 40.850 38.441 2.409 RESID 132 (N): H 9.008 9.008 8.939 0.069 RESID 133 (L): HA 4.521 4.521 4.389 0.132 RESID 133 (L): CA 53.672 53.672 54.359 -0.687 RESID 133 (L): CB 45.607 45.607 42.902 2.705 RESID 133 (L): H 9.245 9.245 8.058 1.187 RESID 134 (K): HA 4.817 4.817 4.524 0.293 RESID 134 (K): CA 55.520 55.520 55.786 -0.266 RESID 134 (K): CB 34.943 34.943 34.012 0.931 RESID 134 (K): H 8.057 8.057 7.728 0.329 RESID 135 (F): HA 4.830 4.830 4.775 0.055 RESID 135 (F): CA 55.512 55.512 56.322 -0.810 RESID 135 (F): CB 41.064 41.064 41.386 -0.322 RESID 135 (F): H 8.730 8.730 7.688 1.042 RESID 136 (G): CA 47.668 47.668 45.877 1.791 RESID 136 (G): H 8.873 8.873 8.797 0.076 RESID 137 (N): HA 4.731 4.731 4.280 0.451 RESID 137 (N): CA 53.394 53.394 54.297 -0.903 RESID 137 (N): CB 38.485 38.485 38.316 0.169 RESID 138 (M): HA 5.130 5.130 4.885 0.245 RESID 138 (M): CA 55.040 55.040 55.377 -0.337 RESID 138 (M): CB 34.025 34.025 37.372 -3.347 RESID 138 (M): H 8.306 8.306 7.636 0.670 RESID 139 (K): HA 4.787 4.787 4.687 0.100 RESID 139 (K): CA 55.971 55.971 55.554 0.416 RESID 139 (K): CB 34.958 34.958 34.133 0.825 RESID 139 (K): H 7.939 7.939 8.436 -0.497 RESID 140 (V): HA 4.675 4.675 4.771 -0.096 RESID 140 (V): CA 61.263 61.263 60.575 0.688 RESID 140 (V): CB 36.626 36.626 36.642 -0.016 RESID 140 (V): H 8.674 8.674 8.799 -0.125 RESID 141 (E): HA 5.821 5.821 5.056 0.765 RESID 141 (E): CA 54.295 54.295 55.350 -1.055 RESID 141 (E): CB 34.236 34.236 33.876 0.360 RESID 141 (E): H 9.576 9.576 9.274 0.302 RESID 142 (T): HA 5.450 5.450 4.648 0.802 RESID 142 (T): CA 60.561 60.561 62.938 -2.377 RESID 142 (T): CB 68.968 68.968 69.980 -1.012 RESID 142 (T): H 9.592 9.592 8.358 1.234 RESID 143 (F): HA 6.000 6.000 4.743 1.257 RESID 143 (F): CA 54.743 54.743 58.386 -3.643 RESID 143 (F): CB 42.998 42.998 42.983 0.015 RESID 144 (Y): HA 5.283 5.283 4.912 0.371 RESID 144 (Y): CA 53.337 53.337 53.623 -0.286 RESID 144 (Y): CB 38.585 38.585 39.177 -0.592 RESID 144 (Y): H 8.788 8.788 7.906 0.882 RESID 145 (P): HA 3.729 3.729 4.149 -0.420 RESID 145 (P): CA 62.473 62.473 63.448 -0.975 RESID 145 (P): CB 32.527 32.527 32.675 -0.148 RESID 146 (G): CA 43.399 43.399 44.113 -0.714 RESID 147 (K): HA 4.061 4.061 4.225 -0.164 RESID 147 (K): CA 56.102 56.102 56.225 -0.123 RESID 147 (K): CB 34.099 34.099 32.556 1.543 RESID 147 (K): H 7.881 7.881 8.011 -0.130 RESID 148 (G): CA 47.594 47.594 45.503 2.091 RESID 148 (G): H 7.956 7.956 7.777 0.179 RESID 149 (H): HA 3.122 3.122 3.949 -0.827 RESID 149 (H): CA 58.862 58.862 57.558 1.304 RESID 149 (H): CB 27.259 27.259 30.450 -3.191 RESID 149 (H): H 6.821 6.821 7.812 -0.991 RESID 150 (T): HA 4.674 4.674 4.772 -0.098 RESID 150 (T): CA 59.460 59.460 59.310 0.150 RESID 150 (T): CB 73.184 73.184 72.349 0.835 RESID 150 (T): H 7.367 7.367 6.970 0.397 RESID 151 (E): HA 3.532 3.532 3.856 -0.324 RESID 151 (E): CA 58.200 58.200 59.332 -1.132 RESID 151 (E): CB 30.725 30.725 30.017 0.708 RESID 151 (E): H 9.712 9.712 9.030 0.682 RESID 152 (D): HA 4.497 4.497 4.721 -0.224 RESID 152 (D): CA 53.742 53.742 51.550 2.192 RESID 152 (D): CB 41.849 41.849 39.424 2.425 RESID 152 (D): H 9.462 9.462 7.893 1.569 RESID 153 (N): HA 4.769 4.769 4.978 -0.209 RESID 153 (N): CA 54.234 54.234 52.878 1.356 RESID 153 (N): CB 39.357 39.357 40.784 -1.427 RESID 153 (N): H 6.492 6.492 7.663 -1.171 RESID 154 (I): HA 5.415 5.415 4.570 0.845 RESID 154 (I): CA 59.877 59.877 59.182 0.695 RESID 154 (I): CB 42.210 42.210 41.726 0.484 RESID 154 (I): H 8.511 8.511 7.989 0.522 RESID 155 (V): HA 5.157 5.157 4.839 0.318 RESID 155 (V): CA 58.866 58.866 59.347 -0.481 RESID 155 (V): CB 33.792 33.792 35.040 -1.248 RESID 155 (V): H 9.101 9.101 9.036 0.065 RESID 156 (V): HA 5.124 5.124 4.406 0.718 RESID 156 (V): CA 60.974 60.974 61.943 -0.969 RESID 156 (V): CB 34.934 34.934 33.524 1.410 RESID 156 (V): H 8.085 8.085 7.747 0.338 RESID 157 (W): HA 5.583 5.583 5.012 0.571 RESID 157 (W): CA 54.349 54.349 55.515 -1.166 RESID 157 (W): CB 34.325 34.325 34.166 0.160 RESID 157 (W): H 10.217 10.217 9.200 1.017 RESID 158 (L): HA 5.203 5.203 4.792 0.411 RESID 158 (L): CA 50.440 50.440 51.363 -0.923 RESID 158 (L): CB 41.222 41.222 42.926 -1.704 RESID 158 (L): H 8.041 8.041 6.962 1.079 RESID 159 (P): HA 3.721 3.721 4.375 -0.654 RESID 159 (P): CA 64.052 64.052 63.626 0.426 RESID 159 (P): CB 32.708 32.708 30.709 1.999 RESID 160 (Q): HA 3.956 3.956 4.019 -0.063 RESID 160 (Q): CA 57.278 57.278 56.194 1.084 RESID 160 (Q): CB 28.404 28.404 30.196 -1.792 RESID 160 (Q): H 8.853 8.853 8.340 0.513 RESID 161 (Y): HA 4.709 4.709 4.569 0.140 RESID 161 (Y): CA 56.464 56.464 57.774 -1.310 RESID 161 (Y): CB 42.225 42.225 39.234 2.990 RESID 162 (N): HA 3.363 3.363 3.749 -0.386 RESID 162 (N): CA 54.803 54.803 54.184 0.619 RESID 162 (N): CB 35.926 35.926 36.680 -0.754 RESID 162 (N): H 7.555 7.555 7.830 -0.275 RESID 163 (I): HA 4.561 4.561 4.361 0.200 RESID 163 (I): CA 60.430 60.430 60.658 -0.228 RESID 163 (I): CB 41.735 41.735 38.488 3.247 RESID 163 (I): H 6.216 6.216 7.378 -1.162 RESID 164 (L): HA 5.357 5.357 4.983 0.374 RESID 164 (L): CA 52.736 52.736 54.050 -1.314 RESID 164 (L): CB 46.315 46.315 45.243 1.072 RESID 164 (L): H 8.933 8.933 8.029 0.904 RESID 165 (V): HA 4.299 4.299 4.686 -0.388 RESID 165 (V): CA 62.192 62.192 60.135 2.057 RESID 165 (V): CB 30.301 30.301 30.604 -0.303 RESID 165 (V): H 10.434 10.434 8.455 1.979 RESID 166 (G): CA 45.835 45.835 46.801 -0.966 RESID 166 (G): H 8.808 8.808 8.719 0.089 RESID 167 (G): CA 45.287 45.287 45.067 0.220 RESID 167 (G): H 7.777 7.777 7.580 0.197 RESID 168 (C): HA 4.461 4.461 4.480 -0.019 RESID 168 (C): CA 63.031 63.031 60.444 2.587 RESID 168 (C): CB 29.612 29.612 26.122 3.490 RESID 168 (C): H 8.204 8.204 8.540 -0.336 RESID 169 (L): HA 3.972 3.972 4.454 -0.482 RESID 169 (L): CA 56.335 56.335 57.819 -1.484 RESID 169 (L): CB 44.130 44.130 42.481 1.649 RESID 169 (L): H 6.680 6.680 7.858 -1.178 RESID 170 (V): HA 4.419 4.419 4.195 0.224 RESID 170 (V): CA 61.204 61.204 61.597 -0.393 RESID 170 (V): CB 34.117 34.117 31.819 2.298 RESID 170 (V): H 7.781 7.781 7.501 0.280 RESID 171 (K): HA 4.781 4.781 4.581 0.200 RESID 171 (K): CA 52.404 52.404 55.166 -2.762 RESID 171 (K): CB 32.301 32.301 33.991 -1.690 RESID 171 (K): H 8.488 8.488 8.605 -0.117 RESID 172 (S): HA 4.594 4.594 4.671 -0.077 RESID 172 (S): CA 57.699 57.699 56.971 0.728 RESID 172 (S): CB 64.263 64.263 64.615 -0.352 RESID 172 (S): H 8.473 8.473 8.019 0.454 RESID 173 (T): HA 3.100 3.100 3.565 -0.465 RESID 173 (T): CA 64.804 64.804 64.389 0.414 RESID 173 (T): CB 68.111 68.111 68.749 -0.637 RESID 173 (T): H 8.275 8.275 8.746 -0.471 RESID 174 (S): HA 4.345 4.345 4.238 0.107 RESID 174 (S): CA 58.978 58.978 59.246 -0.268 RESID 174 (S): CB 63.409 63.409 63.173 0.236 RESID 174 (S): H 7.970 7.970 7.889 0.081 RESID 175 (A): HA 4.539 4.539 4.303 0.236 RESID 175 (A): CA 52.727 52.727 53.038 -0.311 RESID 175 (A): CB 19.661 19.661 19.604 0.057 RESID 175 (A): H 7.814 7.814 7.789 0.025 RESID 176 (K): HA 4.610 4.610 4.502 0.108 RESID 176 (K): CA 55.117 55.117 57.228 -2.111 RESID 176 (K): CB 33.117 33.117 34.027 -0.910 RESID 176 (K): H 8.914 8.914 8.362 0.552 RESID 177 (D): HA 4.690 4.690 4.801 -0.112 RESID 177 (D): CA 52.828 52.828 53.226 -0.398 RESID 177 (D): CB 42.912 42.912 44.153 -1.241 RESID 177 (D): H 7.867 7.867 7.704 0.163 RESID 178 (L): HA 4.029 4.029 4.335 -0.306 RESID 178 (L): CA 55.498 55.498 55.401 0.097 RESID 178 (L): CB 42.242 42.242 42.401 -0.159 RESID 178 (L): H 8.333 8.333 8.754 -0.421 RESID 179 (G): CA 45.294 45.294 44.746 0.548 RESID 179 (G): H 8.715 8.715 7.943 0.772 RESID 180 (N): HA 4.676 4.676 4.770 -0.094 RESID 180 (N): CA 53.729 53.729 52.438 1.291 RESID 180 (N): CB 38.246 38.246 38.714 -0.468 RESID 180 (N): H 8.855 8.855 8.628 0.227 RESID 181 (V): HA 4.751 4.751 3.800 0.951 RESID 181 (V): CA 60.486 60.486 62.460 -1.974 RESID 181 (V): CB 31.566 31.566 28.858 2.708 RESID 181 (V): H 8.524 8.524 7.719 0.805 RESID 182 (A): HA 4.154 4.154 4.001 0.153 RESID 182 (A): CA 55.955 55.955 54.588 1.367 RESID 182 (A): CB 18.480 18.480 19.028 -0.548 RESID 182 (A): H 8.189 8.189 7.822 0.367 RESID 183 (D): HA 4.920 4.920 4.621 0.299 RESID 183 (D): CA 52.898 52.898 53.336 -0.438 RESID 183 (D): CB 41.451 41.451 40.649 0.802 RESID 183 (D): H 8.082 8.082 8.587 -0.505 RESID 184 (A): HA 4.419 4.419 4.380 0.039 RESID 184 (A): CA 51.222 51.222 50.661 0.561 RESID 184 (A): CB 22.332 22.332 21.499 0.833 RESID 184 (A): H 7.058 7.058 6.858 0.200 RESID 185 (Y): HA 4.646 4.646 4.836 -0.190 RESID 185 (Y): CA 56.712 56.712 57.397 -0.685 RESID 185 (Y): CB 38.371 38.371 38.171 0.200 RESID 185 (Y): H 8.844 8.844 8.611 0.233 RESID 186 (V): HA 4.120 4.120 3.848 0.272 RESID 186 (V): CA 67.234 67.234 66.049 1.185 RESID 186 (V): CB 31.720 31.720 31.743 -0.023 RESID 186 (V): H 8.626 8.626 8.754 -0.128 RESID 187 (N): HA 4.801 4.801 4.624 0.177 RESID 187 (N): CA 55.707 55.707 55.602 0.105 RESID 187 (N): CB 38.024 38.024 38.495 -0.471 RESID 187 (N): H 8.887 8.887 8.478 0.409 RESID 188 (E): HA 4.505 4.505 4.501 0.004 RESID 188 (E): CA 58.127 58.127 56.905 1.222 RESID 188 (E): CB 31.015 31.015 30.555 0.460 RESID 188 (E): H 7.957 7.957 7.986 -0.029 RESID 189 (W): HA 4.712 4.712 4.413 0.299 RESID 189 (W): CA 59.561 59.561 61.563 -2.002 RESID 189 (W): CB 30.777 30.777 29.384 1.393 RESID 189 (W): H 8.065 8.065 8.942 -0.877 RESID 190 (S): HA 4.021 4.021 4.119 -0.098 RESID 190 (S): CA 62.020 62.020 61.960 0.060 RESID 190 (S): CB 62.016 62.016 62.578 -0.562 RESID 190 (S): H 8.468 8.468 8.261 0.207 RESID 191 (T): HA 4.035 4.035 4.232 -0.197 RESID 191 (T): CA 66.332 66.332 65.306 1.026 RESID 191 (T): CB 68.522 68.522 68.879 -0.357 RESID 191 (T): H 7.580 7.580 7.436 0.144 RESID 192 (S): HA 4.247 4.247 4.218 0.029 RESID 192 (S): CA 62.217 62.217 61.897 0.320 RESID 192 (S): CB 62.028 62.028 62.889 -0.861 RESID 192 (S): H 8.616 8.616 8.270 0.346 RESID 193 (I): HA 3.753 3.753 3.800 -0.047 RESID 193 (I): CA 64.397 64.397 63.799 0.598 RESID 193 (I): CB 35.777 35.777 36.494 -0.717 RESID 193 (I): H 8.172 8.172 8.571 -0.399 RESID 194 (E): HA 4.063 4.063 4.022 0.041 RESID 194 (E): CA 60.461 60.461 58.962 1.500 RESID 194 (E): CB 29.036 29.036 29.147 -0.111 RESID 194 (E): H 8.673 8.673 7.853 0.820 RESID 195 (N): HA 4.562 4.562 4.780 -0.218 RESID 195 (N): CA 55.659 55.659 54.840 0.819 RESID 195 (N): CB 37.410 37.410 40.145 -2.735 RESID 195 (N): H 8.692 8.692 7.976 0.716 RESID 196 (V): HA 3.603 3.603 3.715 -0.112 RESID 196 (V): CA 67.544 67.544 64.951 2.593 RESID 196 (V): CB 31.517 31.517 32.356 -0.839 RESID 196 (V): H 7.775 7.775 7.413 0.362 RESID 197 (L): HA 4.012 4.012 4.552 -0.540 RESID 197 (L): CA 57.450 57.450 56.268 1.182 RESID 197 (L): CB 42.363 42.363 41.986 0.377 RESID 197 (L): H 8.167 8.167 7.846 0.321 RESID 198 (K): HA 3.963 3.963 4.250 -0.287 RESID 198 (K): CA 58.050 58.050 56.654 1.396 RESID 198 (K): CB 33.234 33.234 32.911 0.323 RESID 198 (K): H 8.043 8.043 7.650 0.393 RESID 199 (R): HA 3.622 3.622 3.981 -0.359 RESID 199 (R): CA 58.625 58.625 57.067 1.558 RESID 199 (R): CB 30.507 30.507 30.381 0.126 RESID 199 (R): H 7.119 7.119 7.542 -0.423 RESID 200 (Y): HA 4.439 4.439 4.301 0.138 RESID 200 (Y): CA 54.859 54.859 57.940 -3.081 RESID 200 (Y): CB 36.695 36.695 38.633 -1.938 RESID 200 (Y): H 7.276 7.276 7.265 0.011 RESID 201 (R): HA 4.269 4.269 4.007 0.262 RESID 201 (R): CA 57.139 57.139 57.282 -0.143 RESID 201 (R): CB 30.719 30.719 27.786 2.933 RESID 201 (R): H 7.878 7.878 8.839 -0.961 RESID 202 (N): HA 4.990 4.990 4.971 0.019 RESID 202 (N): CA 52.524 52.524 52.850 -0.326 RESID 202 (N): CB 38.719 38.719 40.256 -1.537 RESID 202 (N): H 8.543 8.543 8.456 0.087 RESID 203 (I): HA 4.105 4.105 4.296 -0.191 RESID 203 (I): CA 62.847 62.847 63.121 -0.274 RESID 203 (I): CB 41.096 41.096 38.517 2.579 RESID 203 (I): H 8.291 8.291 7.924 0.367 RESID 204 (N): HA 5.132 5.132 4.828 0.304 RESID 204 (N): CA 54.513 54.513 53.678 0.835 RESID 204 (N): CB 39.761 39.761 40.721 -0.960 RESID 204 (N): H 9.450 9.450 8.931 0.519 RESID 205 (A): HA 5.051 5.051 4.760 0.291 RESID 205 (A): CA 51.456 51.456 51.792 -0.336 RESID 205 (A): CB 21.904 21.904 21.114 0.790 RESID 205 (A): H 7.439 7.439 7.480 -0.041 RESID 206 (V): HA 5.302 5.302 4.681 0.621 RESID 206 (V): CA 60.200 60.200 61.377 -1.177 RESID 206 (V): CB 34.559 34.559 33.666 0.893 RESID 206 (V): H 8.728 8.728 8.403 0.325 RESID 207 (V): HA 4.630 4.630 4.526 0.104 RESID 207 (V): CA 58.369 58.369 58.490 -0.121 RESID 207 (V): CB 33.700 33.700 31.220 2.480 RESID 207 (V): H 9.038 9.038 8.772 0.266 RESID 208 (P): HA 4.827 4.827 4.686 0.141 RESID 208 (P): CA 62.077 62.077 62.005 0.072 RESID 208 (P): CB 32.734 32.734 32.972 -0.238 RESID 209 (G): CA 47.753 47.753 45.148 2.604 RESID 209 (G): H 7.352 7.352 8.541 -1.189 RESID 210 (H): HA 4.493 4.493 4.880 -0.387 RESID 210 (H): CA 55.379 55.379 55.212 0.167 RESID 210 (H): CB 31.233 31.233 31.495 -0.262 RESID 210 (H): H 7.733 7.733 7.837 -0.104 RESID 211 (G): CA 43.749 43.749 45.383 -1.634 RESID 211 (G): H 9.424 9.424 8.626 0.798 RESID 212 (E): HA 4.250 4.250 4.431 -0.181 RESID 212 (E): CA 57.154 57.154 55.220 1.934 RESID 212 (E): CB 30.286 30.286 31.526 -1.240 RESID 212 (E): H 8.347 8.347 8.115 0.232 RESID 213 (V): HA 3.943 3.943 4.354 -0.411 RESID 213 (V): CA 64.058 64.058 63.058 1.000 RESID 213 (V): CB 32.179 32.179 31.940 0.239 RESID 213 (V): H 8.389 8.389 8.503 -0.114 RESID 214 (G): CA 45.688 45.688 45.236 0.452 RESID 214 (G): H 8.226 8.226 8.729 -0.503 RESID 215 (D): HA 4.913 4.913 4.770 0.143 RESID 215 (D): CA 52.726 52.726 53.096 -0.370 RESID 215 (D): CB 41.601 41.601 42.796 -1.195 RESID 215 (D): H 8.448 8.448 7.592 0.856 RESID 216 (K): HA 3.996 3.996 4.106 -0.110 RESID 216 (K): CA 59.964 59.964 58.923 1.040 RESID 216 (K): CB 32.526 32.526 31.956 0.570 RESID 216 (K): H 8.721 8.721 8.798 -0.077 RESID 217 (G): CA 47.213 47.213 46.783 0.430 RESID 217 (G): H 9.322 9.322 7.872 1.450 RESID 218 (L): HA 4.324 4.324 3.965 0.359 RESID 218 (L): CA 59.510 59.510 57.597 1.913 RESID 218 (L): CB 41.443 41.443 41.632 -0.189 RESID 218 (L): H 8.558 8.558 7.939 0.619 RESID 219 (L): HA 4.090 4.090 4.080 0.010 RESID 219 (L): CA 59.777 59.777 58.298 1.479 RESID 219 (L): CB 40.352 40.352 41.649 -1.297 RESID 219 (L): H 8.046 8.046 7.628 0.418 RESID 220 (L): HA 4.113 4.113 3.916 0.197 RESID 220 (L): CA 57.987 57.987 57.736 0.251 RESID 220 (L): CB 40.157 40.157 41.368 -1.211 RESID 220 (L): H 7.055 7.055 7.216 -0.161 RESID 221 (H): HA 4.519 4.519 4.243 0.276 RESID 221 (H): CA 58.962 58.962 59.338 -0.376 RESID 221 (H): CB 30.178 30.178 29.955 0.223 RESID 221 (H): H 8.837 8.837 8.329 0.508 RESID 222 (T): HA 4.479 4.479 3.585 0.894 RESID 222 (T): CA 68.781 68.781 66.720 2.061 RESID 222 (T): CB 68.705 68.705 68.493 0.212 RESID 222 (T): H 7.730 7.730 8.041 -0.311 RESID 223 (L): HA 3.943 3.943 3.811 0.132 RESID 223 (L): CA 58.362 58.362 57.836 0.526 RESID 223 (L): CB 41.393 41.393 41.247 0.146 RESID 223 (L): H 7.548 7.548 7.513 0.035 RESID 224 (D): HA 4.376 4.376 4.337 0.039 RESID 224 (D): CA 57.584 57.584 56.993 0.591 RESID 224 (D): CB 40.297 40.297 40.413 -0.116 RESID 224 (D): H 7.728 7.728 7.505 0.223 RESID 225 (L): HA 3.987 3.987 3.917 0.070 RESID 225 (L): CA 56.306 56.306 56.782 -0.476 RESID 225 (L): CB 42.213 42.213 41.454 0.759 RESID 225 (L): H 7.474 7.474 7.181 0.293 RESID 226 (L): HA 4.044 4.044 4.052 -0.008 RESID 226 (L): CA 55.298 55.298 56.128 -0.830 RESID 226 (L): CB 43.788 43.788 42.314 1.474 RESID 226 (L): H 7.090 7.090 7.113 -0.023 N HA C CA CB H RESID 4 (V): ----- -0.241 ----- -0.131 ----- 0.160 RESID 5 (E): ----- -0.206 ----- 0.402 -1.361 ----- RESID 6 (K): ----- 0.368 ----- -0.817 1.023 -0.298 RESID 7 (T): ----- -0.329 ----- 2.092 -1.414 0.313 RESID 8 (V): ----- 1.131 ----- -1.290 3.419 -0.467 RESID 9 (I): ----- 0.148 ----- 0.634 1.691 0.929 RESID 10 (K): ----- 0.667 ----- -0.500 0.569 0.397 RESID 11 (N): ----- 0.015 ----- -0.842 -1.555 0.215 RESID 12 (E): ----- -0.073 ----- 1.513 0.094 0.139 RESID 13 (T): ----- 0.016 ----- -1.478 0.085 -0.631 RESID 14 (G): ----- ----- ----- 1.032 ----- -0.541 RESID 15 (T): ----- 0.133 ----- -1.814 0.747 0.164 RESID 16 (I): ----- -0.182 ----- 1.737 -0.315 0.359 RESID 17 (S): ----- 0.365 ----- -1.883 1.071 0.818 RESID 18 (I): ----- 0.666 ----- 0.020 -1.549 0.736 RESID 19 (S): ----- 1.272 ----- -0.940 0.789 0.697 RESID 20 (Q): ----- 0.897 ----- 2.258 0.879 0.349 RESID 21 (L): ----- 0.249 ----- 1.846 0.033 0.347 RESID 22 (N): ----- -0.353 ----- 0.583 -0.769 0.519 RESID 23 (K): ----- 0.020 ----- 1.645 0.523 ----- RESID 24 (N): ----- 0.790 ----- -0.259 2.996 -0.508 RESID 25 (V): ----- 0.348 ----- 0.657 1.387 -0.346 RESID 26 (W): ----- 0.060 ----- -0.144 -2.901 0.324 RESID 27 (V): ----- 0.241 ----- 0.295 1.048 1.236 RESID 28 (H): ----- 0.201 ----- -0.108 0.960 -0.182 RESID 29 (T): ----- 1.101 ----- -0.410 1.652 0.437 RESID 30 (E): ----- 0.449 ----- 1.051 ----- 0.495 RESID 31 (L): ----- -0.340 ----- -0.243 -3.197 0.737 RESID 32 (G): ----- ----- ----- -1.849 ----- 0.359 RESID 33 (S): ----- 0.294 ----- -1.691 0.202 -0.930 RESID 34 (F): ----- 0.010 ----- 0.096 2.039 0.776 RESID 35 (N): ----- -0.333 ----- 1.046 -1.571 ----- RESID 36 (G): ----- ----- ----- 0.774 ----- 0.850 RESID 37 (E): ----- 0.176 ----- -1.011 -0.094 0.051 RESID 38 (A): ----- 0.466 ----- -1.164 0.044 -0.110 RESID 39 (V): ----- 0.260 ----- 0.115 0.324 -0.114 RESID 40 (P): ----- 0.515 ----- -0.434 -0.181 ----- RESID 41 (S): ----- -0.001 ----- 1.650 0.880 0.289 RESID 42 (N): ----- 1.517 ----- -1.920 3.625 0.112 RESID 43 (G): ----- ----- ----- -0.608 ----- 0.746 RESID 44 (L): ----- 0.654 ----- -2.233 3.075 0.951 RESID 45 (V): ----- -0.417 ----- 1.280 -0.806 1.131 RESID 46 (L): ----- 0.167 ----- -0.527 -0.428 0.786 RESID 47 (N): ----- 0.256 ----- 1.373 0.512 0.482 RESID 48 (T): ----- 0.910 ----- -2.277 1.862 0.007 RESID 49 (S): ----- -0.367 ----- 1.289 -0.239 ----- RESID 50 (K): ----- 0.177 ----- -0.852 -0.417 0.806 RESID 51 (G): ----- ----- ----- 0.226 ----- -0.181 RESID 52 (L): ----- 0.694 ----- -1.878 1.407 0.981 RESID 53 (V): ----- 0.326 ----- -1.308 -0.886 0.840 RESID 54 (L): ----- 0.676 ----- -0.818 0.016 -0.511 RESID 55 (V): ----- 0.498 ----- 0.073 -0.368 0.695 RESID 56 (D): ----- -0.033 ----- 5.470 -0.119 1.719 RESID 57 (S): ----- -0.025 ----- -4.468 1.965 0.240 RESID 58 (S): ----- -0.401 ----- 0.098 -1.438 -0.677 RESID 59 (W): ----- -0.531 ----- -1.946 0.801 -1.306 RESID 60 (D): ----- -0.550 ----- -0.797 -2.117 -0.255 RESID 61 (D): ----- 0.249 ----- 1.023 1.431 0.277 RESID 62 (K): ----- -0.032 ----- 1.254 -0.208 -0.189 RESID 63 (L): ----- -0.051 ----- 0.195 1.419 2.198 RESID 64 (T): ----- 0.289 ----- 1.772 0.140 -0.508 RESID 65 (K): ----- -0.270 ----- 1.120 0.238 0.956 RESID 66 (E): ----- -0.071 ----- 2.087 -0.495 -0.223 RESID 67 (L): ----- -0.203 ----- 1.986 -1.564 0.998 RESID 68 (I): ----- -0.223 ----- 0.511 0.272 -0.346 RESID 69 (E): ----- -0.139 ----- ----- ----- 0.419 RESID 70 (M): ----- -0.327 ----- 1.211 0.200 0.818 RESID 71 (V): ----- 0.201 ----- -0.246 -0.349 1.119 RESID 72 (E): ----- 0.020 ----- 3.850 0.836 1.168 RESID 73 (K): ----- -0.263 ----- 0.924 -1.757 -0.250 RESID 74 (K): ----- -0.315 ----- 1.214 -0.982 ----- RESID 75 (F): ----- -0.054 ----- 1.660 0.008 0.960 RESID 76 (Q): ----- 0.047 ----- -0.203 -0.174 -0.477 RESID 77 (K): ----- 0.111 ----- 0.236 1.085 -0.561 RESID 78 (R): ----- -0.159 ----- -0.044 -0.271 -0.214 RESID 79 (V): ----- 0.381 ----- -0.368 -0.569 1.008 RESID 80 (T): ----- 0.101 ----- 1.732 -0.992 0.772 RESID 81 (D): ----- 0.638 ----- -1.076 3.089 -0.501 RESID 82 (V): ----- 0.731 ----- -1.655 2.453 0.317 RESID 83 (I): ----- 0.332 ----- -0.621 2.807 -0.108 RESID 84 (I): ----- 0.594 ----- -0.355 -0.842 -0.208 RESID 85 (T): ----- 0.110 ----- 0.847 -0.204 2.407 RESID 86 (H): ----- -0.263 ----- 5.283 -3.767 -0.238 RESID 87 (A): ----- 0.092 ----- -0.042 -0.957 0.289 RESID 88 (H): ----- 0.794 ----- -2.306 1.286 -1.275 RESID 89 (A): ----- -0.554 ----- 0.635 0.670 0.073 RESID 90 (D): ----- -1.628 ----- 2.714 -3.441 -0.286 RESID 91 (R): ----- -0.515 ----- -2.107 ----- -1.086 RESID 92 (I): ----- -0.634 ----- 0.513 5.633 -0.516 RESID 93 (G): ----- ----- ----- -0.411 ----- 0.600 RESID 94 (G): ----- ----- ----- 0.874 ----- -0.595 RESID 95 (I): ----- 0.296 ----- -0.705 -0.137 -0.194 RESID 96 (K): ----- -0.185 ----- 2.570 -0.308 1.102 RESID 97 (T): ----- -0.264 ----- 1.568 -0.872 0.101 RESID 98 (L): ----- -0.229 ----- 0.443 -2.229 -0.536 RESID 99 (K): ----- -0.239 ----- 3.181 -0.041 0.980 RESID 100 (E): ----- -0.323 ----- 1.714 -1.914 0.722 RESID 101 (R): ----- -0.059 ----- -0.280 1.028 -0.229 RESID 102 (G): ----- ----- ----- 1.233 ----- -0.457 RESID 103 (I): ----- -0.611 ----- 1.126 -0.625 0.476 RESID 104 (K): ----- -0.439 ----- 2.901 -0.687 -0.946 RESID 105 (A): ----- 0.219 ----- -0.941 -0.939 -0.023 RESID 106 (H): ----- 0.682 ----- -1.311 -0.757 1.328 RESID 107 (S): ----- 0.228 ----- 1.176 2.164 0.178 RESID 108 (T): ----- 0.523 ----- 0.677 -0.038 1.761 RESID 109 (A): ----- 0.188 ----- 0.883 -0.627 -0.111 RESID 110 (L): ----- 0.094 ----- 0.300 -0.777 0.286 RESID 111 (T): ----- -0.006 ----- -0.315 -0.736 0.409 RESID 112 (A): ----- -0.425 ----- 1.409 -1.147 -0.196 RESID 113 (E): ----- 0.038 ----- 0.044 0.218 0.503 RESID 114 (L): ----- -0.108 ----- 1.365 -0.920 0.952 RESID 115 (A): ----- 0.033 ----- 0.923 0.193 1.328 RESID 116 (K): ----- 0.311 ----- 0.496 0.537 -0.153 RESID 117 (K): ----- ----- ----- ----- 0.250 0.452 RESID 118 (N): ----- 0.156 ----- -0.993 -1.121 -0.217 RESID 119 (G): ----- ----- ----- 1.137 ----- 0.072 RESID 120 (Y): ----- 0.507 ----- -1.395 1.673 1.059 RESID 121 (E): ----- -0.202 ----- 1.045 0.354 -0.855 RESID 122 (E): ----- 0.233 ----- -1.141 1.877 0.246 RESID 123 (P): ----- 0.305 ----- -0.681 -1.540 ----- RESID 124 (L): ----- -0.047 ----- 1.636 2.367 0.560 RESID 125 (G): ----- ----- ----- 1.412 ----- -0.655 RESID 126 (D): ----- -0.228 ----- 0.510 -1.891 1.702 RESID 127 (L): ----- -0.234 ----- 1.233 -4.605 0.763 RESID 128 (Q): ----- -0.064 ----- -0.941 -0.510 -0.089 RESID 129 (T): ----- 0.441 ----- 3.018 -1.474 0.184 RESID 130 (V): ----- 0.904 ----- 0.320 0.382 -0.118 RESID 131 (T): ----- 0.223 ----- 1.228 1.986 -0.077 RESID 132 (N): ----- 0.635 ----- -0.656 2.409 0.069 RESID 133 (L): ----- 0.132 ----- -0.687 2.705 1.187 RESID 134 (K): ----- 0.293 ----- -0.266 0.931 0.329 RESID 135 (F): ----- 0.055 ----- -0.810 -0.322 1.042 RESID 136 (G): ----- ----- ----- 1.791 ----- 0.076 RESID 137 (N): ----- 0.451 ----- -0.903 0.169 ----- RESID 138 (M): ----- 0.245 ----- -0.337 -3.347 0.670 RESID 139 (K): ----- 0.100 ----- 0.416 0.825 -0.497 RESID 140 (V): ----- -0.096 ----- 0.688 -0.016 -0.125 RESID 141 (E): ----- 0.765 ----- -1.055 0.360 0.302 RESID 142 (T): ----- 0.802 ----- -2.377 -1.012 1.234 RESID 143 (F): ----- 1.257 ----- -3.643 0.015 ----- RESID 144 (Y): ----- 0.371 ----- -0.286 -0.592 0.882 RESID 145 (P): ----- -0.420 ----- -0.975 -0.148 ----- RESID 146 (G): ----- ----- ----- -0.714 ----- ----- RESID 147 (K): ----- -0.164 ----- -0.123 1.543 -0.130 RESID 148 (G): ----- ----- ----- 2.091 ----- 0.179 RESID 149 (H): ----- -0.827 ----- 1.304 -3.191 -0.991 RESID 150 (T): ----- -0.098 ----- 0.150 0.835 0.397 RESID 151 (E): ----- -0.324 ----- -1.132 0.708 0.682 RESID 152 (D): ----- -0.224 ----- 2.192 2.425 1.569 RESID 153 (N): ----- -0.209 ----- 1.356 -1.427 -1.171 RESID 154 (I): ----- 0.845 ----- 0.695 0.484 0.522 RESID 155 (V): ----- 0.318 ----- -0.481 -1.248 0.065 RESID 156 (V): ----- 0.718 ----- -0.969 1.410 0.338 RESID 157 (W): ----- 0.571 ----- -1.166 0.160 1.017 RESID 158 (L): ----- 0.411 ----- -0.923 -1.704 1.079 RESID 159 (P): ----- -0.654 ----- 0.426 1.999 ----- RESID 160 (Q): ----- -0.063 ----- 1.084 -1.792 0.513 RESID 161 (Y): ----- 0.140 ----- -1.310 2.990 ----- RESID 162 (N): ----- -0.386 ----- 0.619 -0.754 -0.275 RESID 163 (I): ----- 0.200 ----- -0.228 3.247 -1.162 RESID 164 (L): ----- 0.374 ----- -1.314 1.072 0.904 RESID 165 (V): ----- -0.388 ----- 2.057 -0.303 1.979 RESID 166 (G): ----- ----- ----- -0.966 ----- 0.089 RESID 167 (G): ----- ----- ----- 0.220 ----- 0.197 RESID 168 (C): ----- -0.019 ----- 2.587 3.490 -0.336 RESID 169 (L): ----- -0.482 ----- -1.484 1.649 -1.178 RESID 170 (V): ----- 0.224 ----- -0.393 2.298 0.280 RESID 171 (K): ----- 0.200 ----- -2.762 -1.690 -0.117 RESID 172 (S): ----- -0.077 ----- 0.728 -0.352 0.454 RESID 173 (T): ----- -0.465 ----- 0.414 -0.637 -0.471 RESID 174 (S): ----- 0.107 ----- -0.268 0.236 0.081 RESID 175 (A): ----- 0.236 ----- -0.311 0.057 0.025 RESID 176 (K): ----- 0.108 ----- -2.111 -0.910 0.552 RESID 177 (D): ----- -0.112 ----- -0.398 -1.241 0.163 RESID 178 (L): ----- -0.306 ----- 0.097 -0.159 -0.421 RESID 179 (G): ----- ----- ----- 0.548 ----- 0.772 RESID 180 (N): ----- -0.094 ----- 1.291 -0.468 0.227 RESID 181 (V): ----- 0.951 ----- -1.974 2.708 0.805 RESID 182 (A): ----- 0.153 ----- 1.367 -0.548 0.367 RESID 183 (D): ----- 0.299 ----- -0.438 0.802 -0.505 RESID 184 (A): ----- 0.039 ----- 0.561 0.833 0.200 RESID 185 (Y): ----- -0.190 ----- -0.685 0.200 0.233 RESID 186 (V): ----- 0.272 ----- 1.185 -0.023 -0.128 RESID 187 (N): ----- 0.177 ----- 0.105 -0.471 0.409 RESID 188 (E): ----- 0.004 ----- 1.222 0.460 -0.029 RESID 189 (W): ----- 0.299 ----- -2.002 1.393 -0.877 RESID 190 (S): ----- -0.098 ----- 0.060 -0.562 0.207 RESID 191 (T): ----- -0.197 ----- 1.026 -0.357 0.144 RESID 192 (S): ----- 0.029 ----- 0.320 -0.861 0.346 RESID 193 (I): ----- -0.047 ----- 0.598 -0.717 -0.399 RESID 194 (E): ----- 0.041 ----- 1.500 -0.111 0.820 RESID 195 (N): ----- -0.218 ----- 0.819 -2.735 0.716 RESID 196 (V): ----- -0.112 ----- 2.593 -0.839 0.362 RESID 197 (L): ----- -0.540 ----- 1.182 0.377 0.321 RESID 198 (K): ----- -0.287 ----- 1.396 0.323 0.393 RESID 199 (R): ----- -0.359 ----- 1.558 0.126 -0.423 RESID 200 (Y): ----- 0.138 ----- -3.081 -1.938 0.011 RESID 201 (R): ----- 0.262 ----- -0.143 2.933 -0.961 RESID 202 (N): ----- 0.019 ----- -0.326 -1.537 0.087 RESID 203 (I): ----- -0.191 ----- -0.274 2.579 0.367 RESID 204 (N): ----- 0.304 ----- 0.835 -0.960 0.519 RESID 205 (A): ----- 0.291 ----- -0.336 0.790 -0.041 RESID 206 (V): ----- 0.621 ----- -1.177 0.893 0.325 RESID 207 (V): ----- 0.104 ----- -0.121 2.480 0.266 RESID 208 (P): ----- 0.141 ----- 0.072 -0.238 ----- RESID 209 (G): ----- ----- ----- 2.604 ----- -1.189 RESID 210 (H): ----- -0.387 ----- 0.167 -0.262 -0.104 RESID 211 (G): ----- ----- ----- -1.634 ----- 0.798 RESID 212 (E): ----- -0.181 ----- 1.934 -1.240 0.232 RESID 213 (V): ----- -0.411 ----- 1.000 0.239 -0.114 RESID 214 (G): ----- ----- ----- 0.452 ----- -0.503 RESID 215 (D): ----- 0.143 ----- -0.370 -1.195 0.856 RESID 216 (K): ----- -0.110 ----- 1.040 0.570 -0.077 RESID 217 (G): ----- ----- ----- 0.430 ----- 1.450 RESID 218 (L): ----- 0.359 ----- 1.913 -0.189 0.619 RESID 219 (L): ----- 0.010 ----- 1.479 -1.297 0.418 RESID 220 (L): ----- 0.197 ----- 0.251 -1.211 -0.161 RESID 221 (H): ----- 0.276 ----- -0.376 0.223 0.508 RESID 222 (T): ----- 0.894 ----- 2.061 0.212 -0.311 RESID 223 (L): ----- 0.132 ----- 0.526 0.146 0.035 RESID 224 (D): ----- 0.039 ----- 0.591 -0.116 0.223 RESID 225 (L): ----- 0.070 ----- -0.476 0.759 0.293 RESID 226 (L): ----- -0.008 ----- -0.830 1.474 -0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 243 Average Difference: -0.094 +/- 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: 1.415 ppm Count: 222 Average Difference: -0.217 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 199 Average Difference: -0.110 +/- 1.506 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 210 Average Difference: -0.233 +/- 0.653 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.009 0.396 RESID 3 (K): CA 56.151 56.151 56.990 -0.839 RESID 3 (K): H 8.477 8.477 8.459 0.018 RESID 4 (V): HA 4.189 4.189 4.313 -0.124 RESID 4 (V): CA 62.161 62.161 62.797 -0.636 RESID 4 (V): H 8.249 8.249 8.405 -0.156 RESID 5 (E): HA 4.400 4.400 4.455 -0.055 RESID 5 (E): CA 56.208 56.208 56.436 -0.228 RESID 5 (E): CB 30.651 30.651 30.399 0.252 RESID 6 (K): HA 4.461 4.461 4.700 -0.239 RESID 6 (K): CA 56.066 56.066 56.263 -0.197 RESID 6 (K): CB 33.256 33.256 34.223 -0.967 RESID 6 (K): H 8.391 8.391 7.930 0.461 RESID 7 (T): HA 4.325 4.325 4.689 -0.364 RESID 7 (T): CA 63.394 63.394 60.766 2.628 RESID 7 (T): CB 69.625 69.625 70.801 -1.176 RESID 7 (T): H 8.378 8.378 8.284 0.094 RESID 8 (V): HA 5.177 5.177 4.009 1.168 RESID 8 (V): CA 61.341 61.341 63.076 -1.735 RESID 8 (V): CB 34.907 34.907 31.601 3.306 RESID 8 (V): H 8.160 8.160 8.605 -0.445 RESID 9 (I): HA 4.512 4.512 4.336 0.176 RESID 9 (I): CA 60.353 60.353 59.914 0.439 RESID 9 (I): CB 40.270 40.270 38.414 1.856 RESID 9 (I): H 9.317 9.317 8.420 0.897 RESID 10 (K): HA 5.603 5.603 5.097 0.506 RESID 10 (K): CA 54.527 54.527 54.869 -0.342 RESID 10 (K): CB 37.068 37.068 36.433 0.635 RESID 10 (K): H 8.585 8.585 8.141 0.444 RESID 11 (N): HA 4.827 4.827 4.918 -0.091 RESID 11 (N): CA 51.781 51.781 52.351 -0.570 RESID 11 (N): CB 37.655 37.655 39.637 -1.982 RESID 11 (N): H 8.480 8.480 8.201 0.279 RESID 12 (E): HA 4.097 4.097 4.247 -0.150 RESID 12 (E): CA 60.285 60.285 58.885 1.400 RESID 12 (E): CB 29.696 29.696 29.788 -0.092 RESID 12 (E): H 8.954 8.954 8.885 0.069 RESID 13 (T): HA 4.349 4.349 4.509 -0.160 RESID 13 (T): CA 61.505 61.505 64.135 -2.630 RESID 13 (T): CB 69.555 69.555 70.329 -0.774 RESID 13 (T): H 7.458 7.458 8.035 -0.577 RESID 14 (G): CA 46.221 46.221 45.130 1.091 RESID 14 (G): H 7.697 7.697 8.086 -0.389 RESID 15 (T): HA 4.224 4.224 4.035 0.189 RESID 15 (T): CA 63.060 63.060 65.333 -2.273 RESID 15 (T): CB 70.027 70.027 69.287 0.740 RESID 15 (T): H 8.184 8.184 7.740 0.444 RESID 16 (I): HA 5.043 5.043 5.232 -0.189 RESID 16 (I): CA 61.327 61.327 59.383 1.944 RESID 16 (I): CB 41.857 41.857 42.423 -0.566 RESID 16 (I): H 7.896 7.896 8.128 -0.232 RESID 17 (S): HA 5.620 5.620 5.216 0.404 RESID 17 (S): CA 56.386 56.386 58.109 -1.723 RESID 17 (S): CB 66.695 66.695 65.613 1.082 RESID 17 (S): H 9.189 9.189 8.485 0.704 RESID 18 (I): HA 5.915 5.915 5.340 0.575 RESID 18 (I): CA 59.398 59.398 59.333 0.065 RESID 18 (I): CB 40.734 40.734 42.447 -1.713 RESID 18 (I): H 9.456 9.456 8.698 0.758 RESID 19 (S): HA 5.696 5.696 4.417 1.279 RESID 19 (S): CA 56.332 56.332 57.211 -0.879 RESID 19 (S): CB 65.676 65.676 64.943 0.733 RESID 19 (S): H 9.407 9.407 8.695 0.712 RESID 20 (Q): HA 2.930 2.930 2.038 0.892 RESID 20 (Q): CA 58.384 58.384 56.195 2.189 RESID 20 (Q): CB 29.037 29.037 28.180 0.857 RESID 20 (Q): H 8.378 8.378 8.034 0.344 RESID 21 (L): HA 4.521 4.521 4.350 0.171 RESID 21 (L): CA 56.288 56.288 55.019 1.269 RESID 21 (L): CB 42.822 42.822 43.364 -0.542 RESID 21 (L): H 8.653 8.653 8.545 0.108 RESID 22 (N): HA 4.484 4.484 4.758 -0.274 RESID 22 (N): CA 52.416 52.416 52.830 -0.414 RESID 22 (N): CB 39.386 39.386 39.631 -0.245 RESID 22 (N): H 8.300 8.300 8.137 0.163 RESID 23 (K): HA 3.998 3.998 3.914 0.084 RESID 23 (K): CA 60.115 60.115 60.272 -0.157 RESID 23 (K): CB 32.364 32.364 31.153 1.211 RESID 24 (N): HA 5.214 5.214 4.840 0.374 RESID 24 (N): CA 54.183 54.183 54.272 -0.089 RESID 24 (N): CB 40.607 40.607 38.955 1.652 RESID 24 (N): H 8.401 8.401 8.250 0.151 RESID 25 (V): HA 4.889 4.889 4.344 0.545 RESID 25 (V): CA 62.557 62.557 62.942 -0.385 RESID 25 (V): CB 33.866 33.866 31.529 2.337 RESID 25 (V): H 7.683 7.683 7.198 0.485 RESID 26 (W): HA 5.391 5.391 5.277 0.114 RESID 26 (W): CA 55.442 55.442 55.889 -0.447 RESID 26 (W): CB 31.048 31.048 33.841 -2.793 RESID 26 (W): H 9.543 9.543 9.190 0.353 RESID 27 (V): HA 4.849 4.849 4.450 0.399 RESID 27 (V): CA 61.778 61.778 60.865 0.912 RESID 27 (V): CB 34.214 34.214 33.516 0.698 RESID 27 (V): H 9.990 9.990 8.808 1.182 RESID 28 (H): HA 5.792 5.792 5.575 0.217 RESID 28 (H): CA 53.735 53.735 53.562 0.173 RESID 28 (H): CB 32.822 32.822 31.609 1.213 RESID 28 (H): H 8.539 8.539 8.812 -0.273 RESID 29 (T): HA 6.150 6.150 5.114 1.036 RESID 29 (T): CA 61.191 61.191 61.823 -0.632 RESID 29 (T): CB 72.886 72.886 70.934 1.952 RESID 29 (T): H 9.426 9.426 9.249 0.177 RESID 30 (E): HA 6.002 6.002 5.583 0.419 RESID 30 (E): CA 54.716 54.716 53.616 1.100 RESID 30 (E): H 8.932 8.932 8.974 -0.042 RESID 31 (L): HA 4.670 4.670 4.953 -0.283 RESID 31 (L): CA 53.856 53.856 54.368 -0.512 RESID 31 (L): CB 42.507 42.507 46.219 -3.712 RESID 31 (L): H 8.724 8.724 8.120 0.604 RESID 32 (G): CA 42.653 42.653 44.394 -1.741 RESID 32 (G): H 8.197 8.197 7.675 0.522 RESID 33 (S): HA 4.927 4.927 4.659 0.268 RESID 33 (S): CA 56.653 56.653 58.365 -1.712 RESID 33 (S): CB 63.986 63.986 63.602 0.384 RESID 33 (S): H 7.519 7.519 8.492 -0.973 RESID 34 (F): HA 4.730 4.730 4.786 -0.056 RESID 34 (F): CA 57.640 57.640 57.491 0.149 RESID 34 (F): CB 41.378 41.378 39.765 1.613 RESID 34 (F): H 8.754 8.754 8.250 0.504 RESID 35 (N): HA 4.270 4.270 4.625 -0.355 RESID 35 (N): CA 53.816 53.816 52.798 1.018 RESID 35 (N): CB 37.514 37.514 39.129 -1.615 RESID 36 (G): CA 45.483 45.483 44.703 0.780 RESID 36 (G): H 8.494 8.494 7.776 0.718 RESID 37 (E): HA 4.624 4.624 4.444 0.180 RESID 37 (E): CA 54.568 54.568 55.473 -0.905 RESID 37 (E): CB 32.392 32.392 32.397 -0.005 RESID 37 (E): H 7.754 7.754 7.725 0.029 RESID 38 (A): HA 4.914 4.914 4.452 0.462 RESID 38 (A): CA 51.302 51.302 52.480 -1.177 RESID 38 (A): CB 19.199 19.199 19.212 -0.013 RESID 38 (A): H 8.453 8.453 8.561 -0.108 RESID 39 (V): HA 4.789 4.789 4.486 0.303 RESID 39 (V): CA 58.905 58.905 58.889 0.016 RESID 39 (V): CB 34.860 34.860 34.453 0.407 RESID 39 (V): H 8.447 8.447 8.254 0.193 RESID 40 (P): HA 5.799 5.799 5.291 0.508 RESID 40 (P): CA 62.313 62.313 62.643 -0.330 RESID 40 (P): CB 32.383 32.383 32.684 -0.301 RESID 41 (S): HA 4.786 4.786 5.174 -0.388 RESID 41 (S): CA 57.995 57.995 56.710 1.285 RESID 41 (S): CB 65.219 65.219 64.692 0.527 RESID 41 (S): H 9.150 9.150 8.948 0.202 RESID 42 (N): HA 6.324 6.324 5.649 0.675 RESID 42 (N): CA 51.229 51.229 50.989 0.241 RESID 42 (N): CB 42.875 42.875 40.411 2.464 RESID 42 (N): H 8.497 8.497 8.130 0.367 RESID 43 (G): CA 44.119 44.119 44.184 -0.065 RESID 43 (G): H 8.680 8.680 8.302 0.378 RESID 44 (L): HA 5.738 5.738 4.860 0.878 RESID 44 (L): CA 53.088 53.088 55.802 -2.714 RESID 44 (L): CB 49.706 49.706 46.824 2.882 RESID 44 (L): H 9.087 9.087 7.732 1.355 RESID 45 (V): HA 4.574 4.574 5.097 -0.523 RESID 45 (V): CA 62.195 62.195 60.929 1.266 RESID 45 (V): CB 34.244 34.244 35.179 -0.935 RESID 45 (V): H 10.055 10.055 9.029 1.026 RESID 46 (L): HA 5.150 5.150 4.876 0.274 RESID 46 (L): CA 52.895 52.895 53.386 -0.491 RESID 46 (L): CB 42.210 42.210 42.617 -0.407 RESID 46 (L): H 9.551 9.551 8.651 0.900 RESID 47 (N): HA 4.692 4.692 4.509 0.183 RESID 47 (N): CA 52.184 52.184 51.858 0.326 RESID 47 (N): CB 37.987 37.987 37.344 0.643 RESID 47 (N): H 8.851 8.851 8.630 0.221 RESID 48 (T): HA 5.213 5.213 4.195 1.018 RESID 48 (T): CA 60.090 60.090 61.981 -1.891 RESID 48 (T): CB 71.958 71.958 69.900 2.058 RESID 48 (T): H 7.355 7.355 7.382 -0.027 RESID 49 (S): HA 4.309 4.309 4.570 -0.261 RESID 49 (S): CA 60.304 60.304 58.270 2.034 RESID 49 (S): CB 62.910 62.910 62.762 0.148 RESID 50 (K): HA 4.717 4.717 4.550 0.167 RESID 50 (K): CA 54.915 54.915 55.217 -0.302 RESID 50 (K): CB 33.337 33.337 33.398 -0.061 RESID 50 (K): H 8.146 8.146 7.344 0.802 RESID 51 (G): CA 44.595 44.595 44.500 0.095 RESID 51 (G): H 7.324 7.324 7.647 -0.323 RESID 52 (L): HA 5.201 5.201 4.666 0.535 RESID 52 (L): CA 53.686 53.686 55.411 -1.725 RESID 52 (L): CB 44.123 44.123 42.563 1.560 RESID 52 (L): H 9.021 9.021 7.874 1.147 RESID 53 (V): HA 4.881 4.881 4.563 0.318 RESID 53 (V): CA 59.764 59.764 60.599 -0.835 RESID 53 (V): CB 34.605 34.605 35.257 -0.652 RESID 53 (V): H 8.604 8.604 7.758 0.846 RESID 54 (L): HA 5.663 5.663 5.109 0.554 RESID 54 (L): CA 52.640 52.640 53.275 -0.635 RESID 54 (L): CB 43.750 43.750 44.265 -0.515 RESID 54 (L): H 8.580 8.580 8.897 -0.317 RESID 55 (V): HA 4.390 4.390 3.914 0.476 RESID 55 (V): CA 64.123 64.123 63.745 0.378 RESID 55 (V): CB 31.141 31.141 31.346 -0.204 RESID 55 (V): H 9.383 9.383 8.778 0.605 RESID 56 (D): HA 4.671 4.671 4.665 0.006 RESID 56 (D): CA 58.477 58.477 53.115 5.362 RESID 56 (D): CB 41.676 41.676 41.925 -0.249 RESID 56 (D): H 9.295 9.295 7.613 1.682 RESID 57 (S): HA 4.403 4.403 4.398 0.005 RESID 57 (S): CA 55.002 55.002 58.764 -3.762 RESID 57 (S): CB 65.986 65.986 64.015 1.971 RESID 57 (S): H 8.292 8.292 8.078 0.214 RESID 58 (S): HA 4.451 4.451 4.872 -0.421 RESID 58 (S): CA 57.535 57.535 56.071 1.464 RESID 58 (S): CB 64.055 64.055 64.673 -0.618 RESID 58 (S): H 7.694 7.694 8.330 -0.636 RESID 59 (W): HA 4.256 4.256 4.730 -0.474 RESID 59 (W): CA 58.455 58.455 59.705 -1.250 RESID 59 (W): CB 31.091 31.091 30.435 0.656 RESID 59 (W): H 7.501 7.501 8.736 -1.236 RESID 60 (D): HA 4.609 4.609 5.034 -0.425 RESID 60 (D): CA 52.535 52.535 52.967 -0.432 RESID 60 (D): CB 42.808 42.808 44.203 -1.395 RESID 60 (D): H 7.353 7.353 7.682 -0.329 RESID 61 (D): HA 4.589 4.589 4.339 0.250 RESID 61 (D): CA 59.208 59.208 57.478 1.730 RESID 61 (D): CB 42.248 42.248 40.793 1.455 RESID 61 (D): H 8.815 8.815 8.657 0.158 RESID 62 (K): HA 4.097 4.097 4.184 -0.087 RESID 62 (K): CA 60.055 60.055 58.421 1.634 RESID 62 (K): CB 32.142 32.142 32.625 -0.483 RESID 62 (K): H 8.207 8.207 7.590 0.617 RESID 63 (L): HA 4.212 4.212 4.316 -0.104 RESID 63 (L): CA 57.786 57.786 57.304 0.482 RESID 63 (L): CB 43.917 43.917 42.532 1.385 RESID 63 (L): H 9.540 9.540 7.399 2.141 RESID 64 (T): HA 4.240 4.240 3.896 0.344 RESID 64 (T): CA 67.679 67.679 66.438 1.241 RESID 64 (T): CB 68.510 68.510 68.678 -0.168 RESID 64 (T): H 7.694 7.694 8.478 -0.784 RESID 65 (K): HA 3.685 3.685 3.963 -0.278 RESID 65 (K): CA 61.029 61.029 59.870 1.159 RESID 65 (K): CB 32.490 32.490 32.300 0.190 RESID 65 (K): H 8.611 8.611 7.649 0.962 RESID 66 (E): HA 4.056 4.056 4.361 -0.305 RESID 66 (E): CA 59.828 59.828 57.373 2.455 RESID 66 (E): CB 29.380 29.380 29.857 -0.477 RESID 66 (E): H 7.582 7.582 7.759 -0.177 RESID 67 (L): HA 4.041 4.041 4.375 -0.334 RESID 67 (L): CA 58.644 58.644 56.081 2.563 RESID 67 (L): CB 41.629 41.629 43.789 -2.160 RESID 67 (L): H 8.488 8.488 7.547 0.941 RESID 68 (I): HA 3.440 3.440 3.535 -0.095 RESID 68 (I): CA 65.421 65.421 65.428 -0.007 RESID 68 (I): CB 37.573 37.573 37.668 -0.095 RESID 68 (I): H 8.301 8.301 8.539 -0.238 RESID 69 (E): HA 4.051 4.051 4.052 -0.001 RESID 69 (E): H 8.322 8.322 7.733 0.589 RESID 70 (M): HA 4.058 4.058 4.220 -0.162 RESID 70 (M): CA 59.758 59.758 58.461 1.297 RESID 70 (M): CB 33.781 33.781 33.467 0.314 RESID 70 (M): H 8.430 8.430 7.355 1.075 RESID 71 (V): HA 4.015 4.015 3.816 0.199 RESID 71 (V): CA 65.416 65.416 65.696 -0.280 RESID 71 (V): CB 30.979 30.979 31.136 -0.157 RESID 71 (V): H 8.478 8.478 7.283 1.195 RESID 72 (E): HA 4.522 4.522 4.574 -0.052 RESID 72 (E): CA 60.104 60.104 56.164 3.940 RESID 72 (E): CB 28.779 28.779 27.923 0.856 RESID 72 (E): H 8.827 8.827 7.821 1.006 RESID 73 (K): HA 4.115 4.115 4.367 -0.252 RESID 73 (K): CA 58.927 58.927 57.355 1.572 RESID 73 (K): CB 32.395 32.395 34.150 -1.754 RESID 73 (K): H 7.682 7.682 7.784 -0.102 RESID 74 (K): HA 3.933 3.933 4.248 -0.315 RESID 74 (K): CA 58.415 58.415 57.616 0.799 RESID 74 (K): CB 31.427 31.427 32.465 -1.038 RESID 75 (F): HA 4.454 4.454 4.500 -0.046 RESID 75 (F): CA 58.593 58.593 56.682 1.911 RESID 75 (F): CB 39.159 39.159 38.323 0.836 RESID 75 (F): H 8.154 8.154 7.245 0.909 RESID 76 (Q): HA 3.974 3.974 3.927 0.047 RESID 76 (Q): CA 56.453 56.453 56.664 -0.211 RESID 76 (Q): CB 25.875 25.875 26.018 -0.143 RESID 76 (Q): H 7.800 7.800 8.256 -0.456 RESID 77 (K): HA 4.595 4.595 4.554 0.041 RESID 77 (K): CA 54.703 54.703 54.197 0.506 RESID 77 (K): CB 37.541 37.541 36.952 0.589 RESID 77 (K): H 7.535 7.535 8.131 -0.596 RESID 78 (R): HA 4.537 4.537 4.742 -0.205 RESID 78 (R): CA 54.332 54.332 54.288 0.044 RESID 78 (R): CB 31.710 31.710 31.658 0.052 RESID 78 (R): H 8.130 8.130 8.349 -0.219 RESID 79 (V): HA 4.576 4.576 4.113 0.463 RESID 79 (V): CA 62.193 62.193 62.925 -0.732 RESID 79 (V): CB 31.410 31.410 31.740 -0.330 RESID 79 (V): H 10.202 10.202 9.204 0.998 RESID 80 (T): HA 4.620 4.620 4.545 0.075 RESID 80 (T): CA 62.470 62.470 60.712 1.758 RESID 80 (T): CB 69.248 69.248 70.098 -0.850 RESID 80 (T): H 9.041 9.041 8.453 0.588 RESID 81 (D): HA 5.798 5.798 5.125 0.673 RESID 81 (D): CA 53.264 53.264 54.252 -0.988 RESID 81 (D): CB 47.722 47.722 44.812 2.910 RESID 81 (D): H 7.238 7.238 7.631 -0.393 RESID 82 (V): HA 5.561 5.561 4.804 0.757 RESID 82 (V): CA 59.421 59.421 61.224 -1.803 RESID 82 (V): CB 36.410 36.410 33.993 2.417 RESID 82 (V): H 9.434 9.434 9.070 0.364 RESID 83 (I): HA 4.500 4.500 4.110 0.390 RESID 83 (I): CA 61.020 61.020 61.778 -0.758 RESID 83 (I): CB 40.807 40.807 37.697 3.110 RESID 83 (I): H 8.861 8.861 8.958 -0.097 RESID 84 (I): HA 5.056 5.056 4.331 0.725 RESID 84 (I): CA 58.350 58.350 58.842 -0.492 RESID 84 (I): CB 37.697 37.697 37.309 0.388 RESID 84 (I): H 8.597 8.597 8.893 -0.296 RESID 85 (T): HA 4.411 4.411 4.179 0.232 RESID 85 (T): CA 64.165 64.165 64.048 0.117 RESID 85 (T): CB 70.032 70.032 70.039 -0.007 RESID 85 (T): H 11.087 11.087 8.604 2.483 RESID 86 (H): HA 4.750 4.750 5.187 -0.437 RESID 86 (H): CA 58.114 58.114 53.177 4.937 RESID 86 (H): CB 28.153 28.153 31.875 -3.722 RESID 86 (H): H 7.150 7.150 7.046 0.104 RESID 87 (A): HA 4.341 4.341 4.374 -0.033 RESID 87 (A): CA 51.532 51.532 51.229 0.303 RESID 87 (A): CB 17.393 17.393 19.305 -1.912 RESID 87 (A): H 8.764 8.764 7.902 0.863 RESID 88 (H): HA 5.402 5.402 4.744 0.658 RESID 88 (H): CA 52.580 52.580 54.915 -2.335 RESID 88 (H): CB 35.447 35.447 34.012 1.435 RESID 88 (H): H 6.264 6.264 7.826 -1.562 RESID 89 (A): HA 3.649 3.649 4.162 -0.513 RESID 89 (A): CA 55.973 55.973 55.362 0.611 RESID 89 (A): CB 19.881 19.881 19.267 0.614 RESID 89 (A): H 8.945 8.945 8.876 0.069 RESID 90 (D): HA 2.403 2.403 4.148 -1.745 RESID 90 (D): CA 56.569 56.569 53.750 2.819 RESID 90 (D): CB 36.149 36.149 39.178 -3.029 RESID 90 (D): H 8.199 8.199 8.359 -0.160 RESID 91 (R): HA 3.885 3.885 4.363 -0.478 RESID 91 (R): CA 54.637 54.637 56.718 -2.080 RESID 91 (R): H 6.732 6.732 7.904 -1.172 RESID 92 (I): HA 3.953 3.953 4.475 -0.522 RESID 92 (I): CA 60.877 60.877 60.362 0.515 RESID 92 (I): CB 42.620 42.620 37.911 4.709 RESID 92 (I): H 7.824 7.824 8.199 -0.375 RESID 93 (G): CA 47.287 47.287 47.627 -0.340 RESID 93 (G): H 8.442 8.442 7.883 0.559 RESID 94 (G): CA 44.545 44.545 43.819 0.726 RESID 94 (G): H 7.261 7.261 7.477 -0.216 RESID 95 (I): HA 3.935 3.935 3.623 0.312 RESID 95 (I): CA 63.878 63.878 64.401 -0.523 RESID 95 (I): CB 38.268 38.268 38.391 -0.123 RESID 95 (I): H 8.182 8.182 8.218 -0.036 RESID 96 (K): HA 3.952 3.952 4.040 -0.088 RESID 96 (K): CA 61.362 61.362 59.970 1.392 RESID 96 (K): CB 31.499 31.499 32.066 -0.567 RESID 96 (K): H 9.288 9.288 8.424 0.864 RESID 97 (T): HA 3.855 3.855 4.012 -0.157 RESID 97 (T): CA 67.432 67.432 66.167 1.265 RESID 97 (T): CB 68.034 68.034 68.588 -0.555 RESID 97 (T): H 7.923 7.923 7.589 0.334 RESID 98 (L): HA 3.810 3.810 3.990 -0.180 RESID 98 (L): CA 58.135 58.135 57.572 0.563 RESID 98 (L): CB 39.332 39.332 41.373 -2.041 RESID 98 (L): H 7.697 7.697 8.249 -0.552 RESID 99 (K): HA 4.114 4.114 4.453 -0.339 RESID 99 (K): CA 59.620 59.620 56.053 3.567 RESID 99 (K): CB 31.762 31.762 31.780 -0.018 RESID 99 (K): H 8.292 8.292 7.533 0.759 RESID 100 (E): HA 4.101 4.101 4.426 -0.325 RESID 100 (E): CA 59.229 59.229 57.692 1.537 RESID 100 (E): CB 29.644 29.644 31.352 -1.708 RESID 100 (E): H 8.499 8.499 8.121 0.378 RESID 101 (R): HA 4.427 4.427 4.430 -0.003 RESID 101 (R): CA 55.717 55.717 56.574 -0.857 RESID 101 (R): CB 31.584 31.584 31.183 0.401 RESID 101 (R): H 7.511 7.511 7.675 -0.164 RESID 102 (G): CA 46.395 46.395 44.467 1.928 RESID 102 (G): H 7.886 7.886 7.667 0.219 RESID 103 (I): HA 3.601 3.601 4.250 -0.649 RESID 103 (I): CA 61.475 61.475 60.387 1.088 RESID 103 (I): CB 38.442 38.442 39.231 -0.789 RESID 103 (I): H 8.115 8.115 7.762 0.353 RESID 104 (K): HA 3.994 3.994 4.403 -0.409 RESID 104 (K): CA 57.243 57.243 54.333 2.910 RESID 104 (K): CB 33.070 33.070 33.308 -0.238 RESID 104 (K): H 7.444 7.444 8.410 -0.966 RESID 105 (A): HA 4.942 4.942 4.622 0.320 RESID 105 (A): CA 49.317 49.317 50.396 -1.079 RESID 105 (A): CB 17.978 17.978 18.728 -0.750 RESID 105 (A): H 8.639 8.639 8.710 -0.071 RESID 106 (H): HA 5.102 5.102 4.392 0.710 RESID 106 (H): CA 56.152 56.152 57.464 -1.312 RESID 106 (H): CB 29.570 29.570 30.220 -0.650 RESID 106 (H): H 9.346 9.346 7.923 1.423 RESID 107 (S): HA 4.987 4.987 4.644 0.343 RESID 107 (S): CA 58.507 58.507 57.281 1.226 RESID 107 (S): CB 67.160 67.160 64.809 2.351 RESID 107 (S): H 8.509 8.509 8.227 0.282 RESID 108 (T): HA 4.901 4.901 4.553 0.348 RESID 108 (T): CA 61.886 61.886 61.051 0.835 RESID 108 (T): CB 70.413 70.413 69.858 0.555 RESID 108 (T): H 10.128 10.128 8.395 1.733 RESID 109 (A): HA 4.157 4.157 4.177 -0.020 RESID 109 (A): CA 55.979 55.979 54.969 1.010 RESID 109 (A): CB 17.745 17.745 18.409 -0.664 RESID 109 (A): H 9.041 9.041 8.854 0.187 RESID 110 (L): HA 4.234 4.234 4.008 0.226 RESID 110 (L): CA 57.791 57.791 57.533 0.258 RESID 110 (L): CB 40.935 40.935 41.877 -0.941 RESID 110 (L): H 8.208 8.208 7.904 0.304 RESID 111 (T): HA 4.068 4.068 4.053 0.015 RESID 111 (T): CA 66.403 66.403 66.760 -0.357 RESID 111 (T): CB 67.638 67.638 68.681 -1.043 RESID 111 (T): H 8.137 8.137 7.605 0.532 RESID 112 (A): HA 3.849 3.849 4.350 -0.501 RESID 112 (A): CA 55.888 55.888 54.017 1.871 RESID 112 (A): CB 17.294 17.294 18.436 -1.142 RESID 112 (A): H 7.444 7.444 7.486 -0.042 RESID 113 (E): HA 4.088 4.088 4.060 0.028 RESID 113 (E): CA 59.386 59.386 59.498 -0.112 RESID 113 (E): CB 29.692 29.692 29.625 0.067 RESID 113 (E): H 7.997 7.997 7.652 0.345 RESID 114 (L): HA 4.086 4.086 4.227 -0.141 RESID 114 (L): CA 57.653 57.653 56.148 1.505 RESID 114 (L): CB 41.014 41.014 41.838 -0.824 RESID 114 (L): H 8.540 8.540 7.690 0.850 RESID 115 (A): HA 4.095 4.095 4.121 -0.026 RESID 115 (A): CA 56.243 56.243 55.337 0.906 RESID 115 (A): CB 18.388 18.388 18.277 0.111 RESID 115 (A): H 8.820 8.820 7.525 1.295 RESID 116 (K): HA 4.372 4.372 4.059 0.313 RESID 116 (K): CA 59.279 59.279 58.744 0.535 RESID 116 (K): CB 32.241 32.241 31.700 0.541 RESID 116 (K): H 7.623 7.623 7.776 -0.153 RESID 117 (K): CB 32.613 32.613 32.166 0.447 RESID 117 (K): H 8.085 8.085 7.717 0.368 RESID 118 (N): HA 4.912 4.912 4.732 0.180 RESID 118 (N): CA 53.232 53.232 53.996 -0.764 RESID 118 (N): CB 39.311 39.311 40.340 -1.029 RESID 118 (N): H 8.077 8.077 8.265 -0.188 RESID 119 (G): CA 45.904 45.904 44.755 1.149 RESID 119 (G): H 7.781 7.781 7.610 0.171 RESID 120 (Y): HA 4.833 4.833 4.320 0.513 RESID 120 (Y): CA 57.608 57.608 59.219 -1.611 RESID 120 (Y): CB 40.496 40.496 38.675 1.821 RESID 120 (Y): H 8.299 8.299 7.151 1.148 RESID 121 (E): HA 4.155 4.155 4.364 -0.209 RESID 121 (E): CA 57.018 57.018 55.872 1.146 RESID 121 (E): CB 30.259 30.259 29.976 0.283 RESID 121 (E): H 8.003 8.003 8.902 -0.899 RESID 122 (E): HA 4.397 4.397 4.174 0.223 RESID 122 (E): CA 55.238 55.238 56.351 -1.113 RESID 122 (E): CB 31.703 31.703 29.654 2.049 RESID 122 (E): H 8.268 8.268 8.186 0.082 RESID 123 (P): HA 4.756 4.756 4.441 0.315 RESID 123 (P): CA 61.664 61.664 62.548 -0.884 RESID 123 (P): CB 30.926 30.926 32.459 -1.533 RESID 124 (L): HA 4.005 4.005 4.040 -0.035 RESID 124 (L): CA 57.828 57.828 56.575 1.253 RESID 124 (L): CB 44.024 44.024 41.528 2.496 RESID 124 (L): H 8.829 8.829 8.332 0.497 RESID 125 (G): CA 47.138 47.138 45.473 1.665 RESID 125 (G): H 7.413 7.413 7.896 -0.483 RESID 126 (D): HA 4.473 4.473 4.769 -0.296 RESID 126 (D): CA 54.331 54.331 53.772 0.559 RESID 126 (D): CB 40.297 40.297 41.947 -1.650 RESID 126 (D): H 9.772 9.772 8.218 1.554 RESID 127 (L): HA 4.411 4.411 4.612 -0.201 RESID 127 (L): CA 54.710 54.710 53.529 1.181 RESID 127 (L): CB 41.142 41.142 46.300 -5.158 RESID 127 (L): H 8.521 8.521 7.590 0.931 RESID 128 (Q): HA 4.537 4.537 4.785 -0.248 RESID 128 (Q): CA 54.371 54.371 54.881 -0.510 RESID 128 (Q): CB 29.681 29.681 30.449 -0.768 RESID 128 (Q): H 7.960 7.960 8.383 -0.423 RESID 129 (T): HA 4.434 4.434 4.032 0.402 RESID 129 (T): CA 68.716 68.716 65.655 3.061 RESID 129 (T): CB 67.501 67.501 68.896 -1.395 RESID 129 (T): H 8.444 8.444 8.532 -0.088 RESID 130 (V): HA 5.152 5.152 4.400 0.752 RESID 130 (V): CA 62.024 62.024 59.910 2.114 RESID 130 (V): CB 34.541 34.541 35.319 -0.778 RESID 130 (V): H 7.549 7.549 7.379 0.170 RESID 131 (T): HA 4.720 4.720 4.498 0.222 RESID 131 (T): CA 62.271 62.271 61.638 0.633 RESID 131 (T): CB 71.331 71.331 71.050 0.281 RESID 131 (T): H 8.691 8.691 8.264 0.427 RESID 132 (N): HA 5.409 5.409 4.871 0.538 RESID 132 (N): CA 53.605 53.605 53.882 -0.277 RESID 132 (N): CB 40.850 40.850 38.082 2.768 RESID 132 (N): H 9.008 9.008 8.630 0.378 RESID 133 (L): HA 4.521 4.521 4.383 0.138 RESID 133 (L): CA 53.672 53.672 55.225 -1.554 RESID 133 (L): CB 45.607 45.607 42.823 2.784 RESID 133 (L): H 9.245 9.245 8.050 1.195 RESID 134 (K): HA 4.817 4.817 4.897 -0.080 RESID 134 (K): CA 55.520 55.520 55.266 0.254 RESID 134 (K): CB 34.943 34.943 34.774 0.169 RESID 134 (K): H 8.057 8.057 7.617 0.440 RESID 135 (F): HA 4.830 4.830 4.760 0.070 RESID 135 (F): CA 55.512 55.512 56.836 -1.324 RESID 135 (F): CB 41.064 41.064 39.344 1.720 RESID 135 (F): H 8.730 8.730 7.969 0.761 RESID 136 (G): CA 47.668 47.668 44.910 2.758 RESID 136 (G): H 8.873 8.873 8.214 0.659 RESID 137 (N): HA 4.731 4.731 4.436 0.295 RESID 137 (N): CA 53.394 53.394 54.361 -0.967 RESID 137 (N): CB 38.485 38.485 38.327 0.158 RESID 138 (M): HA 5.130 5.130 4.770 0.360 RESID 138 (M): CA 55.040 55.040 55.104 -0.064 RESID 138 (M): CB 34.025 34.025 35.258 -1.232 RESID 138 (M): H 8.306 8.306 7.772 0.534 RESID 139 (K): HA 4.787 4.787 4.740 0.047 RESID 139 (K): CA 55.971 55.971 55.007 0.964 RESID 139 (K): CB 34.958 34.958 33.641 1.317 RESID 139 (K): H 7.939 7.939 8.535 -0.596 RESID 140 (V): HA 4.675 4.675 4.915 -0.240 RESID 140 (V): CA 61.263 61.263 60.043 1.220 RESID 140 (V): CB 36.626 36.626 35.837 0.789 RESID 140 (V): H 8.674 8.674 8.701 -0.027 RESID 141 (E): HA 5.821 5.821 5.189 0.632 RESID 141 (E): CA 54.295 54.295 55.431 -1.136 RESID 141 (E): CB 34.236 34.236 33.935 0.300 RESID 141 (E): H 9.576 9.576 9.256 0.320 RESID 142 (T): HA 5.450 5.450 4.592 0.858 RESID 142 (T): CA 60.561 60.561 62.745 -2.184 RESID 142 (T): CB 68.968 68.968 70.048 -1.080 RESID 142 (T): H 9.592 9.592 8.267 1.325 RESID 143 (F): HA 6.000 6.000 4.714 1.286 RESID 143 (F): CA 54.743 54.743 58.203 -3.460 RESID 143 (F): CB 42.998 42.998 42.956 0.042 RESID 144 (Y): HA 5.283 5.283 4.939 0.344 RESID 144 (Y): CA 53.337 53.337 53.487 -0.150 RESID 144 (Y): CB 38.585 38.585 39.144 -0.559 RESID 144 (Y): H 8.788 8.788 7.959 0.829 RESID 145 (P): HA 3.729 3.729 4.177 -0.448 RESID 145 (P): CA 62.473 62.473 63.509 -1.036 RESID 145 (P): CB 32.527 32.527 32.746 -0.219 RESID 146 (G): CA 43.399 43.399 44.321 -0.922 RESID 147 (K): HA 4.061 4.061 4.339 -0.278 RESID 147 (K): CA 56.102 56.102 55.739 0.363 RESID 147 (K): CB 34.099 34.099 32.520 1.579 RESID 147 (K): H 7.881 7.881 8.080 -0.199 RESID 148 (G): CA 47.594 47.594 45.820 1.774 RESID 148 (G): H 7.956 7.956 7.896 0.060 RESID 149 (H): HA 3.122 3.122 3.893 -0.771 RESID 149 (H): CA 58.862 58.862 57.803 1.060 RESID 149 (H): CB 27.259 27.259 30.141 -2.882 RESID 149 (H): H 6.821 6.821 7.803 -0.982 RESID 150 (T): HA 4.674 4.674 4.743 -0.069 RESID 150 (T): CA 59.460 59.460 59.175 0.285 RESID 150 (T): CB 73.184 73.184 72.173 1.011 RESID 150 (T): H 7.367 7.367 6.955 0.412 RESID 151 (E): HA 3.532 3.532 3.808 -0.276 RESID 151 (E): CA 58.200 58.200 59.930 -1.730 RESID 151 (E): CB 30.725 30.725 30.001 0.724 RESID 151 (E): H 9.712 9.712 8.998 0.714 RESID 152 (D): HA 4.497 4.497 4.623 -0.126 RESID 152 (D): CA 53.742 53.742 51.340 2.402 RESID 152 (D): CB 41.849 41.849 39.096 2.753 RESID 152 (D): H 9.462 9.462 8.034 1.428 RESID 153 (N): HA 4.769 4.769 4.904 -0.135 RESID 153 (N): CA 54.234 54.234 52.991 1.243 RESID 153 (N): CB 39.357 39.357 40.644 -1.287 RESID 153 (N): H 6.492 6.492 7.690 -1.198 RESID 154 (I): HA 5.415 5.415 4.653 0.762 RESID 154 (I): CA 59.877 59.877 59.269 0.608 RESID 154 (I): CB 42.210 42.210 41.975 0.235 RESID 154 (I): H 8.511 8.511 8.059 0.452 RESID 155 (V): HA 5.157 5.157 4.724 0.433 RESID 155 (V): CA 58.866 58.866 59.454 -0.588 RESID 155 (V): CB 33.792 33.792 35.143 -1.351 RESID 155 (V): H 9.101 9.101 8.953 0.148 RESID 156 (V): HA 5.124 5.124 4.352 0.772 RESID 156 (V): CA 60.974 60.974 61.770 -0.796 RESID 156 (V): CB 34.934 34.934 33.726 1.208 RESID 156 (V): H 8.085 8.085 7.860 0.225 RESID 157 (W): HA 5.583 5.583 4.968 0.615 RESID 157 (W): CA 54.349 54.349 55.412 -1.063 RESID 157 (W): CB 34.325 34.325 34.064 0.261 RESID 157 (W): H 10.217 10.217 9.165 1.052 RESID 158 (L): HA 5.203 5.203 4.867 0.336 RESID 158 (L): CA 50.440 50.440 51.255 -0.815 RESID 158 (L): CB 41.222 41.222 42.785 -1.563 RESID 158 (L): H 8.041 8.041 6.891 1.150 RESID 159 (P): HA 3.721 3.721 4.366 -0.645 RESID 159 (P): CA 64.052 64.052 63.624 0.428 RESID 159 (P): CB 32.708 32.708 30.686 2.022 RESID 160 (Q): HA 3.956 3.956 4.031 -0.075 RESID 160 (Q): CA 57.278 57.278 56.197 1.081 RESID 160 (Q): CB 28.404 28.404 30.267 -1.863 RESID 160 (Q): H 8.853 8.853 8.372 0.481 RESID 161 (Y): HA 4.709 4.709 4.563 0.146 RESID 161 (Y): CA 56.464 56.464 57.766 -1.302 RESID 161 (Y): CB 42.225 42.225 39.217 3.008 RESID 162 (N): HA 3.363 3.363 3.817 -0.454 RESID 162 (N): CA 54.803 54.803 54.184 0.619 RESID 162 (N): CB 35.926 35.926 36.480 -0.554 RESID 162 (N): H 7.555 7.555 7.830 -0.275 RESID 163 (I): HA 4.561 4.561 4.440 0.121 RESID 163 (I): CA 60.430 60.430 60.600 -0.170 RESID 163 (I): CB 41.735 41.735 38.986 2.749 RESID 163 (I): H 6.216 6.216 7.265 -1.049 RESID 164 (L): HA 5.357 5.357 5.165 0.192 RESID 164 (L): CA 52.736 52.736 53.874 -1.138 RESID 164 (L): CB 46.315 46.315 45.404 0.911 RESID 164 (L): H 8.933 8.933 8.134 0.799 RESID 165 (V): HA 4.299 4.299 4.556 -0.257 RESID 165 (V): CA 62.192 62.192 60.120 2.072 RESID 165 (V): CB 30.301 30.301 30.382 -0.081 RESID 165 (V): H 10.434 10.434 8.514 1.920 RESID 166 (G): CA 45.835 45.835 46.763 -0.928 RESID 166 (G): H 8.808 8.808 8.578 0.230 RESID 167 (G): CA 45.287 45.287 44.972 0.315 RESID 167 (G): H 7.777 7.777 7.654 0.123 RESID 168 (C): HA 4.461 4.461 4.303 0.159 RESID 168 (C): CA 63.031 63.031 60.952 2.079 RESID 168 (C): CB 29.612 29.612 26.127 3.485 RESID 168 (C): H 8.204 8.204 8.566 -0.362 RESID 169 (L): HA 3.972 3.972 4.367 -0.395 RESID 169 (L): CA 56.335 56.335 57.830 -1.495 RESID 169 (L): CB 44.130 44.130 42.322 1.808 RESID 169 (L): H 6.680 6.680 7.997 -1.317 RESID 170 (V): HA 4.419 4.419 4.127 0.292 RESID 170 (V): CA 61.204 61.204 62.050 -0.846 RESID 170 (V): CB 34.117 34.117 31.909 2.208 RESID 170 (V): H 7.781 7.781 7.800 -0.019 RESID 171 (K): HA 4.781 4.781 4.514 0.267 RESID 171 (K): CA 52.404 52.404 55.876 -3.472 RESID 171 (K): CB 32.301 32.301 33.746 -1.445 RESID 171 (K): H 8.488 8.488 8.386 0.102 RESID 172 (S): HA 4.594 4.594 4.473 0.121 RESID 172 (S): CA 57.699 57.699 57.842 -0.143 RESID 172 (S): CB 64.263 64.263 63.892 0.371 RESID 172 (S): H 8.473 8.473 9.004 -0.531 RESID 173 (T): HA 3.100 3.100 3.716 -0.616 RESID 173 (T): CA 64.804 64.804 64.724 0.080 RESID 173 (T): CB 68.111 68.111 68.611 -0.500 RESID 173 (T): H 8.275 8.275 8.672 -0.397 RESID 174 (S): HA 4.345 4.345 4.311 0.034 RESID 174 (S): CA 58.978 58.978 58.472 0.506 RESID 174 (S): CB 63.409 63.409 63.436 -0.027 RESID 174 (S): H 7.970 7.970 8.145 -0.175 RESID 175 (A): HA 4.539 4.539 4.258 0.281 RESID 175 (A): CA 52.727 52.727 52.983 -0.256 RESID 175 (A): CB 19.661 19.661 19.878 -0.217 RESID 175 (A): H 7.814 7.814 7.328 0.486 RESID 176 (K): HA 4.610 4.610 4.509 0.101 RESID 176 (K): CA 55.117 55.117 57.008 -1.891 RESID 176 (K): CB 33.117 33.117 33.888 -0.771 RESID 176 (K): H 8.914 8.914 8.654 0.260 RESID 177 (D): HA 4.690 4.690 4.600 0.090 RESID 177 (D): CA 52.828 52.828 52.783 0.045 RESID 177 (D): CB 42.912 42.912 41.844 1.068 RESID 177 (D): H 7.867 7.867 7.615 0.252 RESID 178 (L): HA 4.029 4.029 4.172 -0.143 RESID 178 (L): CA 55.498 55.498 56.287 -0.789 RESID 178 (L): CB 42.242 42.242 42.221 0.021 RESID 178 (L): H 8.333 8.333 8.490 -0.157 RESID 179 (G): CA 45.294 45.294 44.346 0.948 RESID 179 (G): H 8.715 8.715 7.552 1.163 RESID 180 (N): HA 4.676 4.676 4.673 0.003 RESID 180 (N): CA 53.729 53.729 53.407 0.322 RESID 180 (N): CB 38.246 38.246 38.999 -0.753 RESID 180 (N): H 8.855 8.855 8.608 0.247 RESID 181 (V): HA 4.751 4.751 4.685 0.066 RESID 181 (V): CA 60.486 60.486 61.352 -0.867 RESID 181 (V): CB 31.566 31.566 31.488 0.078 RESID 181 (V): H 8.524 8.524 8.361 0.163 RESID 182 (A): HA 4.154 4.154 4.081 0.073 RESID 182 (A): CA 55.955 55.955 54.782 1.173 RESID 182 (A): CB 18.480 18.480 19.133 -0.653 RESID 182 (A): H 8.189 8.189 7.858 0.331 RESID 183 (D): HA 4.920 4.920 4.727 0.193 RESID 183 (D): CA 52.898 52.898 53.369 -0.471 RESID 183 (D): CB 41.451 41.451 41.341 0.110 RESID 183 (D): H 8.082 8.082 8.558 -0.476 RESID 184 (A): HA 4.419 4.419 4.654 -0.235 RESID 184 (A): CA 51.222 51.222 50.620 0.602 RESID 184 (A): CB 22.332 22.332 22.028 0.304 RESID 184 (A): H 7.058 7.058 7.157 -0.099 RESID 185 (Y): HA 4.646 4.646 4.771 -0.125 RESID 185 (Y): CA 56.712 56.712 57.287 -0.575 RESID 185 (Y): CB 38.371 38.371 37.814 0.557 RESID 185 (Y): H 8.844 8.844 8.939 -0.095 RESID 186 (V): HA 4.120 4.120 4.045 0.075 RESID 186 (V): CA 67.234 67.234 65.005 2.229 RESID 186 (V): CB 31.720 31.720 31.648 0.072 RESID 186 (V): H 8.626 8.626 8.535 0.091 RESID 187 (N): HA 4.801 4.801 4.622 0.178 RESID 187 (N): CA 55.707 55.707 55.989 -0.282 RESID 187 (N): CB 38.024 38.024 38.799 -0.775 RESID 187 (N): H 8.887 8.887 8.705 0.182 RESID 188 (E): HA 4.505 4.505 4.398 0.107 RESID 188 (E): CA 58.127 58.127 57.834 0.293 RESID 188 (E): CB 31.015 31.015 29.518 1.497 RESID 188 (E): H 7.957 7.957 7.561 0.396 RESID 189 (W): HA 4.712 4.712 4.434 0.278 RESID 189 (W): CA 59.561 59.561 61.329 -1.768 RESID 189 (W): CB 30.777 30.777 29.518 1.259 RESID 189 (W): H 8.065 8.065 8.746 -0.681 RESID 190 (S): HA 4.021 4.021 4.122 -0.101 RESID 190 (S): CA 62.020 62.020 61.567 0.453 RESID 190 (S): CB 62.016 62.016 62.642 -0.626 RESID 190 (S): H 8.468 8.468 8.442 0.026 RESID 191 (T): HA 4.035 4.035 4.128 -0.093 RESID 191 (T): CA 66.332 66.332 65.828 0.504 RESID 191 (T): CB 68.522 68.522 68.704 -0.182 RESID 191 (T): H 7.580 7.580 8.095 -0.515 RESID 192 (S): HA 4.247 4.247 4.163 0.084 RESID 192 (S): CA 62.217 62.217 62.435 -0.218 RESID 192 (S): CB 62.028 62.028 62.895 -0.867 RESID 192 (S): H 8.616 8.616 8.111 0.505 RESID 193 (I): HA 3.753 3.753 3.791 -0.038 RESID 193 (I): CA 64.397 64.397 63.733 0.664 RESID 193 (I): CB 35.777 35.777 36.636 -0.859 RESID 193 (I): H 8.172 8.172 8.409 -0.237 RESID 194 (E): HA 4.063 4.063 4.025 0.038 RESID 194 (E): CA 60.461 60.461 59.641 0.820 RESID 194 (E): CB 29.036 29.036 29.178 -0.142 RESID 194 (E): H 8.673 8.673 7.976 0.697 RESID 195 (N): HA 4.562 4.562 4.685 -0.123 RESID 195 (N): CA 55.659 55.659 55.748 -0.089 RESID 195 (N): CB 37.410 37.410 39.261 -1.851 RESID 195 (N): H 8.692 8.692 8.012 0.680 RESID 196 (V): HA 3.603 3.603 3.683 -0.080 RESID 196 (V): CA 67.544 67.544 66.368 1.176 RESID 196 (V): CB 31.517 31.517 32.060 -0.543 RESID 196 (V): H 7.775 7.775 7.719 0.056 RESID 197 (L): HA 4.012 4.012 4.461 -0.449 RESID 197 (L): CA 57.450 57.450 57.268 0.182 RESID 197 (L): CB 42.363 42.363 41.316 1.047 RESID 197 (L): H 8.167 8.167 8.204 -0.037 RESID 198 (K): HA 3.963 3.963 4.018 -0.055 RESID 198 (K): CA 58.050 58.050 58.817 -0.767 RESID 198 (K): CB 33.234 33.234 32.373 0.861 RESID 198 (K): H 8.043 8.043 7.396 0.647 RESID 199 (R): HA 3.622 3.622 3.621 0.001 RESID 199 (R): CA 58.625 58.625 57.227 1.398 RESID 199 (R): CB 30.507 30.507 29.523 0.984 RESID 199 (R): H 7.119 7.119 7.310 -0.191 RESID 200 (Y): HA 4.439 4.439 4.382 0.057 RESID 200 (Y): CA 54.859 54.859 57.071 -2.212 RESID 200 (Y): CB 36.695 36.695 39.195 -2.500 RESID 200 (Y): H 7.276 7.276 7.119 0.157 RESID 201 (R): HA 4.269 4.269 4.623 -0.354 RESID 201 (R): CA 57.139 57.139 55.893 1.246 RESID 201 (R): CB 30.719 30.719 30.852 -0.133 RESID 201 (R): H 7.878 7.878 8.472 -0.594 RESID 202 (N): HA 4.990 4.990 4.919 0.071 RESID 202 (N): CA 52.524 52.524 52.928 -0.404 RESID 202 (N): CB 38.719 38.719 39.408 -0.689 RESID 202 (N): H 8.543 8.543 8.420 0.123 RESID 203 (I): HA 4.105 4.105 4.282 -0.177 RESID 203 (I): CA 62.847 62.847 63.394 -0.547 RESID 203 (I): CB 41.096 41.096 38.269 2.827 RESID 203 (I): H 8.291 8.291 8.023 0.268 RESID 204 (N): HA 5.132 5.132 4.822 0.310 RESID 204 (N): CA 54.513 54.513 53.737 0.776 RESID 204 (N): CB 39.761 39.761 41.390 -1.629 RESID 204 (N): H 9.450 9.450 8.940 0.510 RESID 205 (A): HA 5.051 5.051 4.741 0.310 RESID 205 (A): CA 51.456 51.456 51.950 -0.494 RESID 205 (A): CB 21.904 21.904 21.426 0.478 RESID 205 (A): H 7.439 7.439 7.488 -0.049 RESID 206 (V): HA 5.302 5.302 4.828 0.474 RESID 206 (V): CA 60.200 60.200 61.487 -1.287 RESID 206 (V): CB 34.559 34.559 34.457 0.102 RESID 206 (V): H 8.728 8.728 8.394 0.334 RESID 207 (V): HA 4.630 4.630 4.477 0.153 RESID 207 (V): CA 58.369 58.369 59.135 -0.766 RESID 207 (V): CB 33.700 33.700 32.573 1.127 RESID 207 (V): H 9.038 9.038 8.260 0.778 RESID 208 (P): HA 4.827 4.827 5.077 -0.250 RESID 208 (P): CA 62.077 62.077 62.661 -0.584 RESID 208 (P): CB 32.734 32.734 32.923 -0.189 RESID 209 (G): CA 47.753 47.753 45.687 2.066 RESID 209 (G): H 7.352 7.352 8.350 -0.998 RESID 210 (H): HA 4.493 4.493 4.887 -0.394 RESID 210 (H): CA 55.379 55.379 54.912 0.467 RESID 210 (H): CB 31.233 31.233 30.594 0.639 RESID 210 (H): H 7.733 7.733 8.051 -0.318 RESID 211 (G): CA 43.749 43.749 45.532 -1.783 RESID 211 (G): H 9.424 9.424 8.418 1.006 RESID 212 (E): HA 4.250 4.250 4.484 -0.234 RESID 212 (E): CA 57.154 57.154 54.840 2.314 RESID 212 (E): CB 30.286 30.286 32.021 -1.735 RESID 212 (E): H 8.347 8.347 7.862 0.484 RESID 213 (V): HA 3.943 3.943 4.171 -0.228 RESID 213 (V): CA 64.058 64.058 62.595 1.463 RESID 213 (V): CB 32.179 32.179 31.762 0.417 RESID 213 (V): H 8.389 8.389 8.485 -0.096 RESID 214 (G): CA 45.688 45.688 45.633 0.055 RESID 214 (G): H 8.226 8.226 8.989 -0.763 RESID 215 (D): HA 4.913 4.913 4.717 0.196 RESID 215 (D): CA 52.726 52.726 53.387 -0.661 RESID 215 (D): CB 41.601 41.601 42.183 -0.582 RESID 215 (D): H 8.448 8.448 7.643 0.805 RESID 216 (K): HA 3.996 3.996 4.132 -0.136 RESID 216 (K): CA 59.964 59.964 58.581 1.383 RESID 216 (K): CB 32.526 32.526 32.330 0.196 RESID 216 (K): H 8.721 8.721 8.796 -0.075 RESID 217 (G): CA 47.213 47.213 46.963 0.250 RESID 217 (G): H 9.322 9.322 8.458 0.864 RESID 218 (L): HA 4.324 4.324 3.989 0.335 RESID 218 (L): CA 59.510 59.510 57.498 2.013 RESID 218 (L): CB 41.443 41.443 41.578 -0.134 RESID 218 (L): H 8.558 8.558 7.958 0.600 RESID 219 (L): HA 4.090 4.090 4.127 -0.037 RESID 219 (L): CA 59.777 59.777 58.502 1.275 RESID 219 (L): CB 40.352 40.352 41.605 -1.253 RESID 219 (L): H 8.046 8.046 7.623 0.423 RESID 220 (L): HA 4.113 4.113 3.920 0.193 RESID 220 (L): CA 57.987 57.987 57.820 0.167 RESID 220 (L): CB 40.157 40.157 41.342 -1.185 RESID 220 (L): H 7.055 7.055 7.238 -0.183 RESID 221 (H): HA 4.519 4.519 4.228 0.291 RESID 221 (H): CA 58.962 58.962 60.131 -1.169 RESID 221 (H): CB 30.178 30.178 30.105 0.073 RESID 221 (H): H 8.837 8.837 8.440 0.397 RESID 222 (T): HA 4.479 4.479 3.673 0.806 RESID 222 (T): CA 68.781 68.781 66.654 2.127 RESID 222 (T): CB 68.705 68.705 68.605 0.100 RESID 222 (T): H 7.730 7.730 8.189 -0.459 RESID 223 (L): HA 3.943 3.943 3.839 0.104 RESID 223 (L): CA 58.362 58.362 58.069 0.293 RESID 223 (L): CB 41.393 41.393 41.254 0.139 RESID 223 (L): H 7.548 7.548 7.495 0.053 RESID 224 (D): HA 4.376 4.376 4.312 0.064 RESID 224 (D): CA 57.584 57.584 56.889 0.695 RESID 224 (D): CB 40.297 40.297 40.444 -0.146 RESID 224 (D): H 7.728 7.728 7.400 0.328 RESID 225 (L): HA 3.987 3.987 3.947 0.040 RESID 225 (L): CA 56.306 56.306 56.663 -0.357 RESID 225 (L): CB 42.213 42.213 41.670 0.543 RESID 225 (L): H 7.474 7.474 7.209 0.265 RESID 226 (L): HA 4.044 4.044 4.076 -0.032 RESID 226 (L): CA 55.298 55.298 55.846 -0.548 RESID 226 (L): CB 43.788 43.788 42.162 1.626 RESID 226 (L): H 7.090 7.090 7.297 -0.207 N HA C CA CB H RESID 4 (V): ----- -0.124 ----- -0.636 ----- -0.156 RESID 5 (E): ----- -0.055 ----- -0.228 0.252 ----- RESID 6 (K): ----- -0.239 ----- -0.197 -0.967 0.461 RESID 7 (T): ----- -0.364 ----- 2.628 -1.176 0.094 RESID 8 (V): ----- 1.168 ----- -1.735 3.306 -0.445 RESID 9 (I): ----- 0.176 ----- 0.439 1.856 0.897 RESID 10 (K): ----- 0.506 ----- -0.342 0.635 0.444 RESID 11 (N): ----- -0.091 ----- -0.570 -1.982 0.279 RESID 12 (E): ----- -0.150 ----- 1.400 -0.092 0.069 RESID 13 (T): ----- -0.160 ----- -2.630 -0.774 -0.577 RESID 14 (G): ----- ----- ----- 1.091 ----- -0.389 RESID 15 (T): ----- 0.189 ----- -2.273 0.740 0.444 RESID 16 (I): ----- -0.189 ----- 1.944 -0.566 -0.232 RESID 17 (S): ----- 0.404 ----- -1.723 1.082 0.704 RESID 18 (I): ----- 0.575 ----- 0.065 -1.713 0.758 RESID 19 (S): ----- 1.279 ----- -0.879 0.733 0.712 RESID 20 (Q): ----- 0.892 ----- 2.189 0.857 0.344 RESID 21 (L): ----- 0.171 ----- 1.269 -0.542 0.108 RESID 22 (N): ----- -0.274 ----- -0.414 -0.245 0.163 RESID 23 (K): ----- 0.084 ----- -0.157 1.211 ----- RESID 24 (N): ----- 0.374 ----- -0.089 1.652 0.151 RESID 25 (V): ----- 0.545 ----- -0.385 2.337 0.485 RESID 26 (W): ----- 0.114 ----- -0.447 -2.793 0.353 RESID 27 (V): ----- 0.399 ----- 0.912 0.698 1.182 RESID 28 (H): ----- 0.217 ----- 0.173 1.213 -0.273 RESID 29 (T): ----- 1.036 ----- -0.632 1.952 0.177 RESID 30 (E): ----- 0.419 ----- 1.100 ----- -0.042 RESID 31 (L): ----- -0.283 ----- -0.512 -3.712 0.604 RESID 32 (G): ----- ----- ----- -1.741 ----- 0.522 RESID 33 (S): ----- 0.268 ----- -1.712 0.384 -0.973 RESID 34 (F): ----- -0.056 ----- 0.149 1.613 0.504 RESID 35 (N): ----- -0.355 ----- 1.018 -1.615 ----- RESID 36 (G): ----- ----- ----- 0.780 ----- 0.718 RESID 37 (E): ----- 0.180 ----- -0.905 -0.005 0.029 RESID 38 (A): ----- 0.462 ----- -1.177 -0.013 -0.108 RESID 39 (V): ----- 0.303 ----- 0.016 0.407 0.193 RESID 40 (P): ----- 0.508 ----- -0.330 -0.301 ----- RESID 41 (S): ----- -0.388 ----- 1.285 0.527 0.202 RESID 42 (N): ----- 0.675 ----- 0.241 2.464 0.367 RESID 43 (G): ----- ----- ----- -0.065 ----- 0.378 RESID 44 (L): ----- 0.878 ----- -2.714 2.882 1.355 RESID 45 (V): ----- -0.523 ----- 1.266 -0.935 1.026 RESID 46 (L): ----- 0.274 ----- -0.491 -0.407 0.900 RESID 47 (N): ----- 0.183 ----- 0.326 0.643 0.221 RESID 48 (T): ----- 1.018 ----- -1.891 2.058 -0.027 RESID 49 (S): ----- -0.261 ----- 2.034 0.148 ----- RESID 50 (K): ----- 0.167 ----- -0.302 -0.061 0.802 RESID 51 (G): ----- ----- ----- 0.095 ----- -0.323 RESID 52 (L): ----- 0.535 ----- -1.725 1.560 1.147 RESID 53 (V): ----- 0.318 ----- -0.835 -0.652 0.846 RESID 54 (L): ----- 0.554 ----- -0.635 -0.515 -0.317 RESID 55 (V): ----- 0.476 ----- 0.378 -0.204 0.605 RESID 56 (D): ----- 0.006 ----- 5.362 -0.249 1.682 RESID 57 (S): ----- 0.005 ----- -3.762 1.971 0.214 RESID 58 (S): ----- -0.421 ----- 1.464 -0.618 -0.636 RESID 59 (W): ----- -0.474 ----- -1.250 0.656 -1.236 RESID 60 (D): ----- -0.425 ----- -0.432 -1.395 -0.329 RESID 61 (D): ----- 0.250 ----- 1.730 1.455 0.158 RESID 62 (K): ----- -0.087 ----- 1.634 -0.483 0.617 RESID 63 (L): ----- -0.104 ----- 0.482 1.385 2.141 RESID 64 (T): ----- 0.344 ----- 1.241 -0.168 -0.784 RESID 65 (K): ----- -0.278 ----- 1.159 0.190 0.962 RESID 66 (E): ----- -0.305 ----- 2.455 -0.477 -0.177 RESID 67 (L): ----- -0.334 ----- 2.563 -2.160 0.941 RESID 68 (I): ----- -0.095 ----- -0.007 -0.095 -0.238 RESID 69 (E): ----- -0.001 ----- ----- ----- 0.589 RESID 70 (M): ----- -0.162 ----- 1.297 0.314 1.075 RESID 71 (V): ----- 0.199 ----- -0.280 -0.157 1.195 RESID 72 (E): ----- -0.052 ----- 3.940 0.856 1.006 RESID 73 (K): ----- -0.252 ----- 1.572 -1.754 -0.102 RESID 74 (K): ----- -0.315 ----- 0.799 -1.038 ----- RESID 75 (F): ----- -0.046 ----- 1.911 0.836 0.909 RESID 76 (Q): ----- 0.047 ----- -0.211 -0.143 -0.456 RESID 77 (K): ----- 0.041 ----- 0.506 0.589 -0.596 RESID 78 (R): ----- -0.205 ----- 0.044 0.052 -0.219 RESID 79 (V): ----- 0.463 ----- -0.732 -0.330 0.998 RESID 80 (T): ----- 0.075 ----- 1.758 -0.850 0.588 RESID 81 (D): ----- 0.673 ----- -0.988 2.910 -0.393 RESID 82 (V): ----- 0.757 ----- -1.803 2.417 0.364 RESID 83 (I): ----- 0.390 ----- -0.758 3.110 -0.097 RESID 84 (I): ----- 0.725 ----- -0.492 0.388 -0.296 RESID 85 (T): ----- 0.232 ----- 0.117 -0.007 2.483 RESID 86 (H): ----- -0.437 ----- 4.937 -3.722 0.104 RESID 87 (A): ----- -0.033 ----- 0.303 -1.912 0.863 RESID 88 (H): ----- 0.658 ----- -2.335 1.435 -1.562 RESID 89 (A): ----- -0.513 ----- 0.611 0.614 0.069 RESID 90 (D): ----- -1.745 ----- 2.819 -3.029 -0.160 RESID 91 (R): ----- -0.478 ----- -2.080 ----- -1.172 RESID 92 (I): ----- -0.522 ----- 0.515 4.709 -0.375 RESID 93 (G): ----- ----- ----- -0.340 ----- 0.559 RESID 94 (G): ----- ----- ----- 0.726 ----- -0.216 RESID 95 (I): ----- 0.312 ----- -0.523 -0.123 -0.036 RESID 96 (K): ----- -0.088 ----- 1.392 -0.567 0.864 RESID 97 (T): ----- -0.157 ----- 1.265 -0.555 0.334 RESID 98 (L): ----- -0.180 ----- 0.563 -2.041 -0.552 RESID 99 (K): ----- -0.339 ----- 3.567 -0.018 0.759 RESID 100 (E): ----- -0.325 ----- 1.537 -1.708 0.378 RESID 101 (R): ----- -0.003 ----- -0.857 0.401 -0.164 RESID 102 (G): ----- ----- ----- 1.928 ----- 0.219 RESID 103 (I): ----- -0.649 ----- 1.088 -0.789 0.353 RESID 104 (K): ----- -0.409 ----- 2.910 -0.238 -0.966 RESID 105 (A): ----- 0.320 ----- -1.079 -0.750 -0.071 RESID 106 (H): ----- 0.710 ----- -1.312 -0.650 1.423 RESID 107 (S): ----- 0.343 ----- 1.226 2.351 0.282 RESID 108 (T): ----- 0.348 ----- 0.835 0.555 1.733 RESID 109 (A): ----- -0.020 ----- 1.010 -0.664 0.187 RESID 110 (L): ----- 0.226 ----- 0.258 -0.941 0.304 RESID 111 (T): ----- 0.015 ----- -0.357 -1.043 0.532 RESID 112 (A): ----- -0.501 ----- 1.871 -1.142 -0.042 RESID 113 (E): ----- 0.028 ----- -0.112 0.067 0.345 RESID 114 (L): ----- -0.141 ----- 1.505 -0.824 0.850 RESID 115 (A): ----- -0.026 ----- 0.906 0.111 1.295 RESID 116 (K): ----- 0.313 ----- 0.535 0.541 -0.153 RESID 117 (K): ----- ----- ----- ----- 0.447 0.368 RESID 118 (N): ----- 0.180 ----- -0.764 -1.029 -0.188 RESID 119 (G): ----- ----- ----- 1.149 ----- 0.171 RESID 120 (Y): ----- 0.513 ----- -1.611 1.821 1.148 RESID 121 (E): ----- -0.209 ----- 1.146 0.283 -0.899 RESID 122 (E): ----- 0.223 ----- -1.113 2.049 0.082 RESID 123 (P): ----- 0.315 ----- -0.884 -1.533 ----- RESID 124 (L): ----- -0.035 ----- 1.253 2.496 0.497 RESID 125 (G): ----- ----- ----- 1.665 ----- -0.483 RESID 126 (D): ----- -0.296 ----- 0.559 -1.650 1.554 RESID 127 (L): ----- -0.201 ----- 1.181 -5.158 0.931 RESID 128 (Q): ----- -0.248 ----- -0.510 -0.768 -0.423 RESID 129 (T): ----- 0.402 ----- 3.061 -1.395 -0.088 RESID 130 (V): ----- 0.752 ----- 2.114 -0.778 0.170 RESID 131 (T): ----- 0.222 ----- 0.633 0.281 0.427 RESID 132 (N): ----- 0.538 ----- -0.277 2.768 0.378 RESID 133 (L): ----- 0.138 ----- -1.554 2.784 1.195 RESID 134 (K): ----- -0.080 ----- 0.254 0.169 0.440 RESID 135 (F): ----- 0.070 ----- -1.324 1.720 0.761 RESID 136 (G): ----- ----- ----- 2.758 ----- 0.659 RESID 137 (N): ----- 0.295 ----- -0.967 0.158 ----- RESID 138 (M): ----- 0.360 ----- -0.064 -1.232 0.534 RESID 139 (K): ----- 0.047 ----- 0.964 1.317 -0.596 RESID 140 (V): ----- -0.240 ----- 1.220 0.789 -0.027 RESID 141 (E): ----- 0.632 ----- -1.136 0.300 0.320 RESID 142 (T): ----- 0.858 ----- -2.184 -1.080 1.325 RESID 143 (F): ----- 1.286 ----- -3.460 0.042 ----- RESID 144 (Y): ----- 0.344 ----- -0.150 -0.559 0.829 RESID 145 (P): ----- -0.448 ----- -1.036 -0.219 ----- RESID 146 (G): ----- ----- ----- -0.922 ----- ----- RESID 147 (K): ----- -0.278 ----- 0.363 1.579 -0.199 RESID 148 (G): ----- ----- ----- 1.774 ----- 0.060 RESID 149 (H): ----- -0.771 ----- 1.060 -2.882 -0.982 RESID 150 (T): ----- -0.069 ----- 0.285 1.011 0.412 RESID 151 (E): ----- -0.276 ----- -1.730 0.724 0.714 RESID 152 (D): ----- -0.126 ----- 2.402 2.753 1.428 RESID 153 (N): ----- -0.135 ----- 1.243 -1.287 -1.198 RESID 154 (I): ----- 0.762 ----- 0.608 0.235 0.452 RESID 155 (V): ----- 0.433 ----- -0.588 -1.351 0.148 RESID 156 (V): ----- 0.772 ----- -0.796 1.208 0.225 RESID 157 (W): ----- 0.615 ----- -1.063 0.261 1.052 RESID 158 (L): ----- 0.336 ----- -0.815 -1.563 1.150 RESID 159 (P): ----- -0.645 ----- 0.428 2.022 ----- RESID 160 (Q): ----- -0.075 ----- 1.081 -1.863 0.481 RESID 161 (Y): ----- 0.146 ----- -1.302 3.008 ----- RESID 162 (N): ----- -0.454 ----- 0.619 -0.554 -0.275 RESID 163 (I): ----- 0.121 ----- -0.170 2.749 -1.049 RESID 164 (L): ----- 0.192 ----- -1.138 0.911 0.799 RESID 165 (V): ----- -0.257 ----- 2.072 -0.081 1.920 RESID 166 (G): ----- ----- ----- -0.928 ----- 0.230 RESID 167 (G): ----- ----- ----- 0.315 ----- 0.123 RESID 168 (C): ----- 0.159 ----- 2.079 3.485 -0.362 RESID 169 (L): ----- -0.395 ----- -1.495 1.808 -1.317 RESID 170 (V): ----- 0.292 ----- -0.846 2.208 -0.019 RESID 171 (K): ----- 0.267 ----- -3.472 -1.445 0.102 RESID 172 (S): ----- 0.121 ----- -0.143 0.371 -0.531 RESID 173 (T): ----- -0.616 ----- 0.080 -0.500 -0.397 RESID 174 (S): ----- 0.034 ----- 0.506 -0.027 -0.175 RESID 175 (A): ----- 0.281 ----- -0.256 -0.217 0.486 RESID 176 (K): ----- 0.101 ----- -1.891 -0.771 0.260 RESID 177 (D): ----- 0.090 ----- 0.045 1.068 0.252 RESID 178 (L): ----- -0.143 ----- -0.789 0.021 -0.157 RESID 179 (G): ----- ----- ----- 0.948 ----- 1.163 RESID 180 (N): ----- 0.003 ----- 0.322 -0.753 0.247 RESID 181 (V): ----- 0.066 ----- -0.867 0.078 0.163 RESID 182 (A): ----- 0.073 ----- 1.173 -0.653 0.331 RESID 183 (D): ----- 0.193 ----- -0.471 0.110 -0.476 RESID 184 (A): ----- -0.235 ----- 0.602 0.304 -0.099 RESID 185 (Y): ----- -0.125 ----- -0.575 0.557 -0.095 RESID 186 (V): ----- 0.075 ----- 2.229 0.072 0.091 RESID 187 (N): ----- 0.178 ----- -0.282 -0.775 0.182 RESID 188 (E): ----- 0.107 ----- 0.293 1.497 0.396 RESID 189 (W): ----- 0.278 ----- -1.768 1.259 -0.681 RESID 190 (S): ----- -0.101 ----- 0.453 -0.626 0.026 RESID 191 (T): ----- -0.093 ----- 0.504 -0.182 -0.515 RESID 192 (S): ----- 0.084 ----- -0.218 -0.867 0.505 RESID 193 (I): ----- -0.038 ----- 0.664 -0.859 -0.237 RESID 194 (E): ----- 0.038 ----- 0.820 -0.142 0.697 RESID 195 (N): ----- -0.123 ----- -0.089 -1.851 0.680 RESID 196 (V): ----- -0.080 ----- 1.176 -0.543 0.056 RESID 197 (L): ----- -0.449 ----- 0.182 1.047 -0.037 RESID 198 (K): ----- -0.055 ----- -0.767 0.861 0.647 RESID 199 (R): ----- 0.001 ----- 1.398 0.984 -0.191 RESID 200 (Y): ----- 0.057 ----- -2.212 -2.500 0.157 RESID 201 (R): ----- -0.354 ----- 1.246 -0.133 -0.594 RESID 202 (N): ----- 0.071 ----- -0.404 -0.689 0.123 RESID 203 (I): ----- -0.177 ----- -0.547 2.827 0.268 RESID 204 (N): ----- 0.310 ----- 0.776 -1.629 0.510 RESID 205 (A): ----- 0.310 ----- -0.494 0.478 -0.049 RESID 206 (V): ----- 0.474 ----- -1.287 0.102 0.334 RESID 207 (V): ----- 0.153 ----- -0.766 1.127 0.778 RESID 208 (P): ----- -0.250 ----- -0.584 -0.189 ----- RESID 209 (G): ----- ----- ----- 2.066 ----- -0.998 RESID 210 (H): ----- -0.394 ----- 0.467 0.639 -0.318 RESID 211 (G): ----- ----- ----- -1.783 ----- 1.006 RESID 212 (E): ----- -0.234 ----- 2.314 -1.735 0.484 RESID 213 (V): ----- -0.228 ----- 1.463 0.417 -0.096 RESID 214 (G): ----- ----- ----- 0.055 ----- -0.763 RESID 215 (D): ----- 0.196 ----- -0.661 -0.582 0.805 RESID 216 (K): ----- -0.136 ----- 1.383 0.196 -0.075 RESID 217 (G): ----- ----- ----- 0.250 ----- 0.864 RESID 218 (L): ----- 0.335 ----- 2.013 -0.134 0.600 RESID 219 (L): ----- -0.037 ----- 1.275 -1.253 0.423 RESID 220 (L): ----- 0.193 ----- 0.167 -1.185 -0.183 RESID 221 (H): ----- 0.291 ----- -1.169 0.073 0.397 RESID 222 (T): ----- 0.806 ----- 2.127 0.100 -0.459 RESID 223 (L): ----- 0.104 ----- 0.293 0.139 0.053 RESID 224 (D): ----- 0.064 ----- 0.695 -0.146 0.328 RESID 225 (L): ----- 0.040 ----- -0.357 0.543 0.265 RESID 226 (L): ----- -0.032 ----- -0.548 1.626 -0.207 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 243 Average Difference: -0.076 +/- 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: 1.411 ppm Count: 222 Average Difference: -0.195 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 199 Average Difference: -0.109 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 210 Average Difference: -0.238 +/- 0.641 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.552 -0.147 RESID 3 (K): CA 56.151 56.151 56.200 -0.049 RESID 3 (K): H 8.477 8.477 8.514 -0.037 RESID 4 (V): HA 4.189 4.189 4.420 -0.231 RESID 4 (V): CA 62.161 62.161 62.515 -0.354 RESID 4 (V): H 8.249 8.249 8.399 -0.150 RESID 5 (E): HA 4.400 4.400 4.463 -0.063 RESID 5 (E): CA 56.208 56.208 56.506 -0.298 RESID 5 (E): CB 30.651 30.651 30.885 -0.234 RESID 6 (K): HA 4.461 4.461 4.762 -0.301 RESID 6 (K): CA 56.066 56.066 55.836 0.230 RESID 6 (K): CB 33.256 33.256 34.034 -0.778 RESID 6 (K): H 8.391 8.391 7.855 0.536 RESID 7 (T): HA 4.325 4.325 4.740 -0.415 RESID 7 (T): CA 63.394 63.394 61.226 2.168 RESID 7 (T): CB 69.625 69.625 70.522 -0.897 RESID 7 (T): H 8.378 8.378 8.073 0.305 RESID 8 (V): HA 5.177 5.177 3.976 1.201 RESID 8 (V): CA 61.341 61.341 63.023 -1.682 RESID 8 (V): CB 34.907 34.907 31.841 3.066 RESID 8 (V): H 8.160 8.160 8.564 -0.404 RESID 9 (I): HA 4.512 4.512 4.352 0.160 RESID 9 (I): CA 60.353 60.353 59.992 0.361 RESID 9 (I): CB 40.270 40.270 38.443 1.827 RESID 9 (I): H 9.317 9.317 8.354 0.963 RESID 10 (K): HA 5.603 5.603 5.149 0.454 RESID 10 (K): CA 54.527 54.527 54.647 -0.120 RESID 10 (K): CB 37.068 37.068 36.141 0.927 RESID 10 (K): H 8.585 8.585 8.233 0.352 RESID 11 (N): HA 4.827 4.827 4.989 -0.162 RESID 11 (N): CA 51.781 51.781 51.831 -0.050 RESID 11 (N): CB 37.655 37.655 41.037 -3.382 RESID 11 (N): H 8.480 8.480 8.127 0.353 RESID 12 (E): HA 4.097 4.097 4.120 -0.023 RESID 12 (E): CA 60.285 60.285 59.101 1.184 RESID 12 (E): CB 29.696 29.696 29.889 -0.193 RESID 12 (E): H 8.954 8.954 8.877 0.077 RESID 13 (T): HA 4.349 4.349 4.326 0.023 RESID 13 (T): CA 61.505 61.505 62.584 -1.079 RESID 13 (T): CB 69.555 69.555 69.768 -0.213 RESID 13 (T): H 7.458 7.458 7.923 -0.465 RESID 14 (G): CA 46.221 46.221 45.059 1.162 RESID 14 (G): H 7.697 7.697 8.197 -0.500 RESID 15 (T): HA 4.224 4.224 4.091 0.133 RESID 15 (T): CA 63.060 63.060 65.039 -1.979 RESID 15 (T): CB 70.027 70.027 69.279 0.748 RESID 15 (T): H 8.184 8.184 7.722 0.462 RESID 16 (I): HA 5.043 5.043 4.860 0.183 RESID 16 (I): CA 61.327 61.327 59.525 1.802 RESID 16 (I): CB 41.857 41.857 42.123 -0.266 RESID 16 (I): H 7.896 7.896 7.722 0.174 RESID 17 (S): HA 5.620 5.620 5.203 0.417 RESID 17 (S): CA 56.386 56.386 57.997 -1.611 RESID 17 (S): CB 66.695 66.695 65.901 0.794 RESID 17 (S): H 9.189 9.189 8.189 1.000 RESID 18 (I): HA 5.915 5.915 5.189 0.726 RESID 18 (I): CA 59.398 59.398 59.290 0.108 RESID 18 (I): CB 40.734 40.734 42.371 -1.637 RESID 18 (I): H 9.456 9.456 8.850 0.606 RESID 19 (S): HA 5.696 5.696 4.407 1.289 RESID 19 (S): CA 56.332 56.332 57.364 -1.032 RESID 19 (S): CB 65.676 65.676 65.267 0.409 RESID 19 (S): H 9.407 9.407 8.641 0.766 RESID 20 (Q): HA 2.930 2.930 2.183 0.747 RESID 20 (Q): CA 58.384 58.384 56.135 2.249 RESID 20 (Q): CB 29.037 29.037 28.139 0.898 RESID 20 (Q): H 8.378 8.378 8.040 0.338 RESID 21 (L): HA 4.521 4.521 4.331 0.190 RESID 21 (L): CA 56.288 56.288 55.179 1.109 RESID 21 (L): CB 42.822 42.822 42.759 0.063 RESID 21 (L): H 8.653 8.653 8.340 0.313 RESID 22 (N): HA 4.484 4.484 4.890 -0.406 RESID 22 (N): CA 52.416 52.416 51.803 0.613 RESID 22 (N): CB 39.386 39.386 40.564 -1.178 RESID 22 (N): H 8.300 8.300 7.786 0.514 RESID 23 (K): HA 3.998 3.998 3.990 0.008 RESID 23 (K): CA 60.115 60.115 58.432 1.683 RESID 23 (K): CB 32.364 32.364 32.070 0.294 RESID 24 (N): HA 5.214 5.214 4.339 0.875 RESID 24 (N): CA 54.183 54.183 54.583 -0.400 RESID 24 (N): CB 40.607 40.607 37.288 3.319 RESID 24 (N): H 8.401 8.401 8.774 -0.373 RESID 25 (V): HA 4.889 4.889 4.333 0.556 RESID 25 (V): CA 62.557 62.557 61.928 0.629 RESID 25 (V): CB 33.866 33.866 33.500 0.366 RESID 25 (V): H 7.683 7.683 8.036 -0.353 RESID 26 (W): HA 5.391 5.391 5.400 -0.009 RESID 26 (W): CA 55.442 55.442 55.532 -0.090 RESID 26 (W): CB 31.048 31.048 33.980 -2.932 RESID 26 (W): H 9.543 9.543 9.176 0.367 RESID 27 (V): HA 4.849 4.849 4.590 0.259 RESID 27 (V): CA 61.778 61.778 61.440 0.338 RESID 27 (V): CB 34.214 34.214 33.395 0.819 RESID 27 (V): H 9.990 9.990 8.757 1.233 RESID 28 (H): HA 5.792 5.792 5.475 0.317 RESID 28 (H): CA 53.735 53.735 53.454 0.281 RESID 28 (H): CB 32.822 32.822 31.755 1.067 RESID 28 (H): H 8.539 8.539 8.616 -0.077 RESID 29 (T): HA 6.150 6.150 5.066 1.084 RESID 29 (T): CA 61.191 61.191 61.640 -0.449 RESID 29 (T): CB 72.886 72.886 70.642 2.244 RESID 29 (T): H 9.426 9.426 8.831 0.595 RESID 30 (E): HA 6.002 6.002 5.370 0.632 RESID 30 (E): CA 54.716 54.716 53.718 0.998 RESID 30 (E): H 8.932 8.932 8.437 0.495 RESID 31 (L): HA 4.670 4.670 4.796 -0.126 RESID 31 (L): CA 53.856 53.856 54.893 -1.037 RESID 31 (L): CB 42.507 42.507 45.922 -3.415 RESID 31 (L): H 8.724 8.724 8.057 0.667 RESID 32 (G): CA 42.653 42.653 43.785 -1.131 RESID 32 (G): H 8.197 8.197 7.861 0.336 RESID 33 (S): HA 4.927 4.927 4.601 0.326 RESID 33 (S): CA 56.653 56.653 59.411 -2.758 RESID 33 (S): CB 63.986 63.986 63.704 0.282 RESID 33 (S): H 7.519 7.519 8.438 -0.919 RESID 34 (F): HA 4.730 4.730 4.372 0.358 RESID 34 (F): CA 57.640 57.640 58.595 -0.955 RESID 34 (F): CB 41.378 41.378 40.193 1.185 RESID 34 (F): H 8.754 8.754 8.160 0.594 RESID 35 (N): HA 4.270 4.270 4.218 0.052 RESID 35 (N): CA 53.816 53.816 53.242 0.574 RESID 35 (N): CB 37.514 37.514 37.656 -0.142 RESID 36 (G): CA 45.483 45.483 45.572 -0.089 RESID 36 (G): H 8.494 8.494 8.546 -0.052 RESID 37 (E): HA 4.624 4.624 4.471 0.153 RESID 37 (E): CA 54.568 54.568 54.940 -0.372 RESID 37 (E): CB 32.392 32.392 32.190 0.202 RESID 37 (E): H 7.754 7.754 7.392 0.362 RESID 38 (A): HA 4.914 4.914 4.438 0.476 RESID 38 (A): CA 51.302 51.302 51.310 -0.008 RESID 38 (A): CB 19.199 19.199 19.862 -0.663 RESID 38 (A): H 8.453 8.453 8.485 -0.032 RESID 39 (V): HA 4.789 4.789 4.594 0.195 RESID 39 (V): CA 58.905 58.905 58.643 0.262 RESID 39 (V): CB 34.860 34.860 34.141 0.719 RESID 39 (V): H 8.447 8.447 7.970 0.477 RESID 40 (P): HA 5.799 5.799 5.279 0.520 RESID 40 (P): CA 62.313 62.313 62.291 0.022 RESID 40 (P): CB 32.383 32.383 32.741 -0.358 RESID 41 (S): HA 4.786 4.786 4.786 -0.000 RESID 41 (S): CA 57.995 57.995 56.056 1.939 RESID 41 (S): CB 65.219 65.219 64.754 0.465 RESID 41 (S): H 9.150 9.150 8.754 0.396 RESID 42 (N): HA 6.324 6.324 4.711 1.613 RESID 42 (N): CA 51.229 51.229 53.383 -2.154 RESID 42 (N): CB 42.875 42.875 39.263 3.612 RESID 42 (N): H 8.497 8.497 8.451 0.046 RESID 43 (G): CA 44.119 44.119 44.901 -0.782 RESID 43 (G): H 8.680 8.680 7.934 0.746 RESID 44 (L): HA 5.738 5.738 5.003 0.735 RESID 44 (L): CA 53.088 53.088 55.510 -2.422 RESID 44 (L): CB 49.706 49.706 47.336 2.370 RESID 44 (L): H 9.087 9.087 7.860 1.227 RESID 45 (V): HA 4.574 4.574 5.128 -0.554 RESID 45 (V): CA 62.195 62.195 60.748 1.447 RESID 45 (V): CB 34.244 34.244 35.180 -0.936 RESID 45 (V): H 10.055 10.055 8.954 1.101 RESID 46 (L): HA 5.150 5.150 4.941 0.209 RESID 46 (L): CA 52.895 52.895 53.138 -0.242 RESID 46 (L): CB 42.210 42.210 42.839 -0.629 RESID 46 (L): H 9.551 9.551 8.624 0.927 RESID 47 (N): HA 4.692 4.692 4.328 0.364 RESID 47 (N): CA 52.184 52.184 50.762 1.422 RESID 47 (N): CB 37.987 37.987 37.287 0.700 RESID 47 (N): H 8.851 8.851 7.987 0.864 RESID 48 (T): HA 5.213 5.213 4.271 0.942 RESID 48 (T): CA 60.090 60.090 61.909 -1.819 RESID 48 (T): CB 71.958 71.958 70.010 1.948 RESID 48 (T): H 7.355 7.355 7.293 0.062 RESID 49 (S): HA 4.309 4.309 4.468 -0.159 RESID 49 (S): CA 60.304 60.304 58.111 2.193 RESID 49 (S): CB 62.910 62.910 62.862 0.048 RESID 50 (K): HA 4.717 4.717 4.472 0.245 RESID 50 (K): CA 54.915 54.915 55.999 -1.084 RESID 50 (K): CB 33.337 33.337 33.645 -0.308 RESID 50 (K): H 8.146 8.146 7.408 0.738 RESID 51 (G): CA 44.595 44.595 44.384 0.211 RESID 51 (G): H 7.324 7.324 7.760 -0.436 RESID 52 (L): HA 5.201 5.201 4.522 0.679 RESID 52 (L): CA 53.686 53.686 55.581 -1.895 RESID 52 (L): CB 44.123 44.123 42.612 1.511 RESID 52 (L): H 9.021 9.021 7.815 1.206 RESID 53 (V): HA 4.881 4.881 4.579 0.302 RESID 53 (V): CA 59.764 59.764 61.080 -1.316 RESID 53 (V): CB 34.605 34.605 35.846 -1.241 RESID 53 (V): H 8.604 8.604 7.594 1.010 RESID 54 (L): HA 5.663 5.663 5.170 0.493 RESID 54 (L): CA 52.640 52.640 53.095 -0.455 RESID 54 (L): CB 43.750 43.750 43.855 -0.105 RESID 54 (L): H 8.580 8.580 9.077 -0.497 RESID 55 (V): HA 4.390 4.390 3.880 0.510 RESID 55 (V): CA 64.123 64.123 63.187 0.936 RESID 55 (V): CB 31.141 31.141 31.608 -0.467 RESID 55 (V): H 9.383 9.383 8.788 0.595 RESID 56 (D): HA 4.671 4.671 4.645 0.026 RESID 56 (D): CA 58.477 58.477 53.066 5.411 RESID 56 (D): CB 41.676 41.676 41.685 -0.009 RESID 56 (D): H 9.295 9.295 7.596 1.699 RESID 57 (S): HA 4.403 4.403 4.479 -0.076 RESID 57 (S): CA 55.002 55.002 58.993 -3.991 RESID 57 (S): CB 65.986 65.986 63.863 2.123 RESID 57 (S): H 8.292 8.292 8.013 0.279 RESID 58 (S): HA 4.451 4.451 4.852 -0.401 RESID 58 (S): CA 57.535 57.535 57.312 0.223 RESID 58 (S): CB 64.055 64.055 65.305 -1.250 RESID 58 (S): H 7.694 7.694 8.378 -0.684 RESID 59 (W): HA 4.256 4.256 4.721 -0.465 RESID 59 (W): CA 58.455 58.455 60.390 -1.935 RESID 59 (W): CB 31.091 31.091 30.238 0.853 RESID 59 (W): H 7.501 7.501 8.704 -1.203 RESID 60 (D): HA 4.609 4.609 5.071 -0.462 RESID 60 (D): CA 52.535 52.535 53.725 -1.190 RESID 60 (D): CB 42.808 42.808 43.968 -1.160 RESID 60 (D): H 7.353 7.353 7.872 -0.519 RESID 61 (D): HA 4.589 4.589 4.308 0.281 RESID 61 (D): CA 59.208 59.208 57.723 1.485 RESID 61 (D): CB 42.248 42.248 40.537 1.711 RESID 61 (D): H 8.815 8.815 8.659 0.156 RESID 62 (K): HA 4.097 4.097 4.120 -0.023 RESID 62 (K): CA 60.055 60.055 58.458 1.597 RESID 62 (K): CB 32.142 32.142 32.429 -0.287 RESID 62 (K): H 8.207 8.207 8.386 -0.179 RESID 63 (L): HA 4.212 4.212 4.262 -0.050 RESID 63 (L): CA 57.786 57.786 57.504 0.282 RESID 63 (L): CB 43.917 43.917 42.501 1.416 RESID 63 (L): H 9.540 9.540 7.575 1.965 RESID 64 (T): HA 4.240 4.240 3.963 0.277 RESID 64 (T): CA 67.679 67.679 65.691 1.988 RESID 64 (T): CB 68.510 68.510 68.712 -0.202 RESID 64 (T): H 7.694 7.694 8.248 -0.554 RESID 65 (K): HA 3.685 3.685 3.967 -0.282 RESID 65 (K): CA 61.029 61.029 59.814 1.215 RESID 65 (K): CB 32.490 32.490 32.386 0.103 RESID 65 (K): H 8.611 8.611 7.737 0.874 RESID 66 (E): HA 4.056 4.056 4.225 -0.169 RESID 66 (E): CA 59.828 59.828 56.821 3.007 RESID 66 (E): CB 29.380 29.380 29.965 -0.585 RESID 66 (E): H 7.582 7.582 7.779 -0.197 RESID 67 (L): HA 4.041 4.041 4.395 -0.354 RESID 67 (L): CA 58.644 58.644 56.037 2.607 RESID 67 (L): CB 41.629 41.629 43.732 -2.103 RESID 67 (L): H 8.488 8.488 7.597 0.891 RESID 68 (I): HA 3.440 3.440 3.547 -0.107 RESID 68 (I): CA 65.421 65.421 65.457 -0.036 RESID 68 (I): CB 37.573 37.573 37.647 -0.074 RESID 68 (I): H 8.301 8.301 8.297 0.004 RESID 69 (E): HA 4.051 4.051 4.154 -0.103 RESID 69 (E): H 8.322 8.322 7.970 0.352 RESID 70 (M): HA 4.058 4.058 4.266 -0.208 RESID 70 (M): CA 59.758 59.758 58.376 1.382 RESID 70 (M): CB 33.781 33.781 33.579 0.202 RESID 70 (M): H 8.430 8.430 7.446 0.984 RESID 71 (V): HA 4.015 4.015 3.856 0.159 RESID 71 (V): CA 65.416 65.416 65.087 0.329 RESID 71 (V): CB 30.979 30.979 31.372 -0.393 RESID 71 (V): H 8.478 8.478 7.378 1.100 RESID 72 (E): HA 4.522 4.522 4.399 0.123 RESID 72 (E): CA 60.104 60.104 57.045 3.059 RESID 72 (E): CB 28.779 28.779 27.550 1.229 RESID 72 (E): H 8.827 8.827 7.814 1.013 RESID 73 (K): HA 4.115 4.115 4.343 -0.228 RESID 73 (K): CA 58.927 58.927 57.049 1.878 RESID 73 (K): CB 32.395 32.395 34.037 -1.642 RESID 73 (K): H 7.682 7.682 8.015 -0.333 RESID 74 (K): HA 3.933 3.933 4.220 -0.287 RESID 74 (K): CA 58.415 58.415 57.262 1.153 RESID 74 (K): CB 31.427 31.427 32.916 -1.489 RESID 75 (F): HA 4.454 4.454 4.507 -0.053 RESID 75 (F): CA 58.593 58.593 57.159 1.434 RESID 75 (F): CB 39.159 39.159 38.184 0.975 RESID 75 (F): H 8.154 8.154 7.011 1.143 RESID 76 (Q): HA 3.974 3.974 3.934 0.040 RESID 76 (Q): CA 56.453 56.453 56.560 -0.107 RESID 76 (Q): CB 25.875 25.875 25.940 -0.065 RESID 76 (Q): H 7.800 7.800 8.301 -0.501 RESID 77 (K): HA 4.595 4.595 4.511 0.084 RESID 77 (K): CA 54.703 54.703 54.319 0.384 RESID 77 (K): CB 37.541 37.541 36.534 1.007 RESID 77 (K): H 7.535 7.535 8.109 -0.574 RESID 78 (R): HA 4.537 4.537 4.673 -0.136 RESID 78 (R): CA 54.332 54.332 54.872 -0.540 RESID 78 (R): CB 31.710 31.710 31.406 0.304 RESID 78 (R): H 8.130 8.130 8.310 -0.180 RESID 79 (V): HA 4.576 4.576 4.040 0.536 RESID 79 (V): CA 62.193 62.193 63.308 -1.115 RESID 79 (V): CB 31.410 31.410 31.995 -0.585 RESID 79 (V): H 10.202 10.202 8.826 1.376 RESID 80 (T): HA 4.620 4.620 4.518 0.102 RESID 80 (T): CA 62.470 62.470 60.947 1.523 RESID 80 (T): CB 69.248 69.248 70.399 -1.151 RESID 80 (T): H 9.041 9.041 8.281 0.760 RESID 81 (D): HA 5.798 5.798 5.204 0.594 RESID 81 (D): CA 53.264 53.264 54.244 -0.980 RESID 81 (D): CB 47.722 47.722 44.889 2.833 RESID 81 (D): H 7.238 7.238 7.583 -0.345 RESID 82 (V): HA 5.561 5.561 4.856 0.705 RESID 82 (V): CA 59.421 59.421 61.171 -1.750 RESID 82 (V): CB 36.410 36.410 33.761 2.649 RESID 82 (V): H 9.434 9.434 9.108 0.326 RESID 83 (I): HA 4.500 4.500 4.107 0.393 RESID 83 (I): CA 61.020 61.020 61.957 -0.937 RESID 83 (I): CB 40.807 40.807 37.850 2.957 RESID 83 (I): H 8.861 8.861 8.866 -0.005 RESID 84 (I): HA 5.056 5.056 4.417 0.639 RESID 84 (I): CA 58.350 58.350 58.645 -0.295 RESID 84 (I): CB 37.697 37.697 38.049 -0.352 RESID 84 (I): H 8.597 8.597 8.617 -0.020 RESID 85 (T): HA 4.411 4.411 4.231 0.180 RESID 85 (T): CA 64.165 64.165 63.158 1.006 RESID 85 (T): CB 70.032 70.032 70.097 -0.065 RESID 85 (T): H 11.087 11.087 8.658 2.429 RESID 86 (H): HA 4.750 4.750 5.261 -0.511 RESID 86 (H): CA 58.114 58.114 52.940 5.174 RESID 86 (H): CB 28.153 28.153 31.975 -3.822 RESID 86 (H): H 7.150 7.150 7.015 0.135 RESID 87 (A): HA 4.341 4.341 4.433 -0.092 RESID 87 (A): CA 51.532 51.532 51.051 0.481 RESID 87 (A): CB 17.393 17.393 18.974 -1.581 RESID 87 (A): H 8.764 8.764 8.353 0.411 RESID 88 (H): HA 5.402 5.402 4.681 0.721 RESID 88 (H): CA 52.580 52.580 55.126 -2.546 RESID 88 (H): CB 35.447 35.447 34.295 1.152 RESID 88 (H): H 6.264 6.264 7.856 -1.592 RESID 89 (A): HA 3.649 3.649 4.155 -0.506 RESID 89 (A): CA 55.973 55.973 55.392 0.581 RESID 89 (A): CB 19.881 19.881 19.262 0.619 RESID 89 (A): H 8.945 8.945 8.889 0.056 RESID 90 (D): HA 2.403 2.403 4.178 -1.775 RESID 90 (D): CA 56.569 56.569 53.707 2.862 RESID 90 (D): CB 36.149 36.149 39.183 -3.034 RESID 90 (D): H 8.199 8.199 8.362 -0.163 RESID 91 (R): HA 3.885 3.885 4.342 -0.457 RESID 91 (R): CA 54.637 54.637 56.768 -2.131 RESID 91 (R): H 6.732 6.732 7.840 -1.108 RESID 92 (I): HA 3.953 3.953 4.575 -0.622 RESID 92 (I): CA 60.877 60.877 60.222 0.655 RESID 92 (I): CB 42.620 42.620 37.181 5.439 RESID 92 (I): H 7.824 7.824 8.407 -0.583 RESID 93 (G): CA 47.287 47.287 47.720 -0.433 RESID 93 (G): H 8.442 8.442 7.851 0.591 RESID 94 (G): CA 44.545 44.545 43.728 0.816 RESID 94 (G): H 7.261 7.261 7.856 -0.595 RESID 95 (I): HA 3.935 3.935 3.626 0.309 RESID 95 (I): CA 63.878 63.878 64.392 -0.515 RESID 95 (I): CB 38.268 38.268 38.380 -0.112 RESID 95 (I): H 8.182 8.182 8.231 -0.049 RESID 96 (K): HA 3.952 3.952 4.053 -0.101 RESID 96 (K): CA 61.362 61.362 60.022 1.340 RESID 96 (K): CB 31.499 31.499 32.009 -0.510 RESID 96 (K): H 9.288 9.288 8.440 0.848 RESID 97 (T): HA 3.855 3.855 4.054 -0.199 RESID 97 (T): CA 67.432 67.432 65.732 1.700 RESID 97 (T): CB 68.034 68.034 68.208 -0.174 RESID 97 (T): H 7.923 7.923 7.594 0.329 RESID 98 (L): HA 3.810 3.810 3.956 -0.146 RESID 98 (L): CA 58.135 58.135 57.689 0.446 RESID 98 (L): CB 39.332 39.332 41.126 -1.794 RESID 98 (L): H 7.697 7.697 8.296 -0.599 RESID 99 (K): HA 4.114 4.114 4.448 -0.334 RESID 99 (K): CA 59.620 59.620 55.965 3.655 RESID 99 (K): CB 31.762 31.762 31.690 0.072 RESID 99 (K): H 8.292 8.292 7.512 0.780 RESID 100 (E): HA 4.101 4.101 4.414 -0.313 RESID 100 (E): CA 59.229 59.229 57.701 1.528 RESID 100 (E): CB 29.644 29.644 31.305 -1.661 RESID 100 (E): H 8.499 8.499 8.126 0.373 RESID 101 (R): HA 4.427 4.427 4.490 -0.063 RESID 101 (R): CA 55.717 55.717 56.565 -0.848 RESID 101 (R): CB 31.584 31.584 31.395 0.189 RESID 101 (R): H 7.511 7.511 7.784 -0.273 RESID 102 (G): CA 46.395 46.395 44.569 1.826 RESID 102 (G): H 7.886 7.886 7.776 0.110 RESID 103 (I): HA 3.601 3.601 4.114 -0.513 RESID 103 (I): CA 61.475 61.475 60.722 0.753 RESID 103 (I): CB 38.442 38.442 38.701 -0.259 RESID 103 (I): H 8.115 8.115 7.779 0.336 RESID 104 (K): HA 3.994 3.994 4.517 -0.523 RESID 104 (K): CA 57.243 57.243 54.304 2.939 RESID 104 (K): CB 33.070 33.070 33.942 -0.872 RESID 104 (K): H 7.444 7.444 7.830 -0.386 RESID 105 (A): HA 4.942 4.942 4.649 0.293 RESID 105 (A): CA 49.317 49.317 50.256 -0.939 RESID 105 (A): CB 17.978 17.978 18.927 -0.949 RESID 105 (A): H 8.639 8.639 8.652 -0.013 RESID 106 (H): HA 5.102 5.102 4.345 0.757 RESID 106 (H): CA 56.152 56.152 57.518 -1.366 RESID 106 (H): CB 29.570 29.570 30.270 -0.700 RESID 106 (H): H 9.346 9.346 7.892 1.454 RESID 107 (S): HA 4.987 4.987 4.597 0.390 RESID 107 (S): CA 58.507 58.507 57.595 0.912 RESID 107 (S): CB 67.160 67.160 64.915 2.246 RESID 107 (S): H 8.509 8.509 8.450 0.059 RESID 108 (T): HA 4.901 4.901 4.492 0.409 RESID 108 (T): CA 61.886 61.886 61.786 0.100 RESID 108 (T): CB 70.413 70.413 69.808 0.605 RESID 108 (T): H 10.128 10.128 8.050 2.078 RESID 109 (A): HA 4.157 4.157 4.081 0.076 RESID 109 (A): CA 55.979 55.979 54.950 1.029 RESID 109 (A): CB 17.745 17.745 18.281 -0.536 RESID 109 (A): H 9.041 9.041 8.929 0.112 RESID 110 (L): HA 4.234 4.234 3.987 0.247 RESID 110 (L): CA 57.791 57.791 57.631 0.160 RESID 110 (L): CB 40.935 40.935 40.914 0.021 RESID 110 (L): H 8.208 8.208 8.008 0.200 RESID 111 (T): HA 4.068 4.068 3.990 0.078 RESID 111 (T): CA 66.403 66.403 66.600 -0.197 RESID 111 (T): CB 67.638 67.638 68.485 -0.847 RESID 111 (T): H 8.137 8.137 7.507 0.630 RESID 112 (A): HA 3.849 3.849 4.211 -0.362 RESID 112 (A): CA 55.888 55.888 54.238 1.650 RESID 112 (A): CB 17.294 17.294 18.155 -0.862 RESID 112 (A): H 7.444 7.444 7.627 -0.183 RESID 113 (E): HA 4.088 4.088 4.088 0.000 RESID 113 (E): CA 59.386 59.386 59.063 0.323 RESID 113 (E): CB 29.692 29.692 29.530 0.162 RESID 113 (E): H 7.997 7.997 7.755 0.242 RESID 114 (L): HA 4.086 4.086 4.274 -0.188 RESID 114 (L): CA 57.653 57.653 56.023 1.630 RESID 114 (L): CB 41.014 41.014 42.244 -1.230 RESID 114 (L): H 8.540 8.540 7.413 1.127 RESID 115 (A): HA 4.095 4.095 4.108 -0.013 RESID 115 (A): CA 56.243 56.243 55.482 0.761 RESID 115 (A): CB 18.388 18.388 18.245 0.143 RESID 115 (A): H 8.820 8.820 7.563 1.257 RESID 116 (K): HA 4.372 4.372 4.090 0.282 RESID 116 (K): CA 59.279 59.279 58.652 0.627 RESID 116 (K): CB 32.241 32.241 31.840 0.401 RESID 116 (K): H 7.623 7.623 7.737 -0.114 RESID 117 (K): CB 32.613 32.613 32.241 0.372 RESID 117 (K): H 8.085 8.085 7.859 0.226 RESID 118 (N): HA 4.912 4.912 4.731 0.181 RESID 118 (N): CA 53.232 53.232 54.067 -0.835 RESID 118 (N): CB 39.311 39.311 40.454 -1.143 RESID 118 (N): H 8.077 8.077 8.007 0.070 RESID 119 (G): CA 45.904 45.904 44.796 1.108 RESID 119 (G): H 7.781 7.781 7.783 -0.002 RESID 120 (Y): HA 4.833 4.833 4.317 0.516 RESID 120 (Y): CA 57.608 57.608 59.192 -1.584 RESID 120 (Y): CB 40.496 40.496 38.725 1.771 RESID 120 (Y): H 8.299 8.299 7.185 1.114 RESID 121 (E): HA 4.155 4.155 4.344 -0.189 RESID 121 (E): CA 57.018 57.018 56.025 0.993 RESID 121 (E): CB 30.259 30.259 30.103 0.156 RESID 121 (E): H 8.003 8.003 8.938 -0.935 RESID 122 (E): HA 4.397 4.397 4.139 0.258 RESID 122 (E): CA 55.238 55.238 56.237 -0.999 RESID 122 (E): CB 31.703 31.703 29.693 2.010 RESID 122 (E): H 8.268 8.268 8.229 0.039 RESID 123 (P): HA 4.756 4.756 4.404 0.352 RESID 123 (P): CA 61.664 61.664 62.495 -0.831 RESID 123 (P): CB 30.926 30.926 32.488 -1.562 RESID 124 (L): HA 4.005 4.005 4.038 -0.033 RESID 124 (L): CA 57.828 57.828 56.321 1.507 RESID 124 (L): CB 44.024 44.024 41.654 2.370 RESID 124 (L): H 8.829 8.829 8.352 0.477 RESID 125 (G): CA 47.138 47.138 45.907 1.231 RESID 125 (G): H 7.413 7.413 8.414 -1.001 RESID 126 (D): HA 4.473 4.473 4.849 -0.376 RESID 126 (D): CA 54.331 54.331 53.547 0.784 RESID 126 (D): CB 40.297 40.297 41.730 -1.433 RESID 126 (D): H 9.772 9.772 7.912 1.860 RESID 127 (L): HA 4.411 4.411 4.550 -0.139 RESID 127 (L): CA 54.710 54.710 53.560 1.150 RESID 127 (L): CB 41.142 41.142 45.935 -4.793 RESID 127 (L): H 8.521 8.521 7.649 0.872 RESID 128 (Q): HA 4.537 4.537 4.645 -0.108 RESID 128 (Q): CA 54.371 54.371 55.218 -0.847 RESID 128 (Q): CB 29.681 29.681 30.422 -0.740 RESID 128 (Q): H 7.960 7.960 8.070 -0.110 RESID 129 (T): HA 4.434 4.434 4.066 0.368 RESID 129 (T): CA 68.716 68.716 65.580 3.136 RESID 129 (T): CB 67.501 67.501 68.974 -1.473 RESID 129 (T): H 8.444 8.444 8.221 0.223 RESID 130 (V): HA 5.152 5.152 4.276 0.876 RESID 130 (V): CA 62.024 62.024 60.578 1.446 RESID 130 (V): CB 34.541 34.541 32.609 1.932 RESID 130 (V): H 7.549 7.549 7.729 -0.180 RESID 131 (T): HA 4.720 4.720 4.505 0.215 RESID 131 (T): CA 62.271 62.271 61.125 1.146 RESID 131 (T): CB 71.331 71.331 70.008 1.323 RESID 131 (T): H 8.691 8.691 8.830 -0.139 RESID 132 (N): HA 5.409 5.409 4.843 0.566 RESID 132 (N): CA 53.605 53.605 53.799 -0.194 RESID 132 (N): CB 40.850 40.850 38.349 2.501 RESID 132 (N): H 9.008 9.008 8.759 0.249 RESID 133 (L): HA 4.521 4.521 4.361 0.160 RESID 133 (L): CA 53.672 53.672 54.192 -0.520 RESID 133 (L): CB 45.607 45.607 42.934 2.673 RESID 133 (L): H 9.245 9.245 8.271 0.974 RESID 134 (K): HA 4.817 4.817 4.527 0.290 RESID 134 (K): CA 55.520 55.520 54.722 0.798 RESID 134 (K): CB 34.943 34.943 34.678 0.265 RESID 134 (K): H 8.057 8.057 7.493 0.564 RESID 135 (F): HA 4.830 4.830 4.776 0.054 RESID 135 (F): CA 55.512 55.512 56.205 -0.693 RESID 135 (F): CB 41.064 41.064 41.785 -0.721 RESID 135 (F): H 8.730 8.730 7.906 0.824 RESID 136 (G): CA 47.668 47.668 46.009 1.659 RESID 136 (G): H 8.873 8.873 8.768 0.105 RESID 137 (N): HA 4.731 4.731 4.355 0.376 RESID 137 (N): CA 53.394 53.394 54.381 -0.987 RESID 137 (N): CB 38.485 38.485 37.130 1.355 RESID 138 (M): HA 5.130 5.130 4.836 0.294 RESID 138 (M): CA 55.040 55.040 54.782 0.258 RESID 138 (M): CB 34.025 34.025 37.175 -3.150 RESID 138 (M): H 8.306 8.306 7.674 0.632 RESID 139 (K): HA 4.787 4.787 4.716 0.071 RESID 139 (K): CA 55.971 55.971 55.299 0.672 RESID 139 (K): CB 34.958 34.958 33.763 1.195 RESID 139 (K): H 7.939 7.939 8.380 -0.441 RESID 140 (V): HA 4.675 4.675 4.793 -0.118 RESID 140 (V): CA 61.263 61.263 60.143 1.120 RESID 140 (V): CB 36.626 36.626 35.772 0.854 RESID 140 (V): H 8.674 8.674 8.848 -0.174 RESID 141 (E): HA 5.821 5.821 5.080 0.741 RESID 141 (E): CA 54.295 54.295 55.342 -1.046 RESID 141 (E): CB 34.236 34.236 33.618 0.618 RESID 141 (E): H 9.576 9.576 9.267 0.309 RESID 142 (T): HA 5.450 5.450 4.686 0.764 RESID 142 (T): CA 60.561 60.561 62.778 -2.216 RESID 142 (T): CB 68.968 68.968 70.000 -1.032 RESID 142 (T): H 9.592 9.592 8.346 1.246 RESID 143 (F): HA 6.000 6.000 4.724 1.276 RESID 143 (F): CA 54.743 54.743 57.876 -3.133 RESID 143 (F): CB 42.998 42.998 42.561 0.437 RESID 144 (Y): HA 5.283 5.283 4.940 0.343 RESID 144 (Y): CA 53.337 53.337 53.513 -0.176 RESID 144 (Y): CB 38.585 38.585 39.183 -0.598 RESID 144 (Y): H 8.788 8.788 7.930 0.858 RESID 145 (P): HA 3.729 3.729 4.221 -0.492 RESID 145 (P): CA 62.473 62.473 63.528 -1.055 RESID 145 (P): CB 32.527 32.527 32.779 -0.252 RESID 146 (G): CA 43.399 43.399 44.408 -1.009 RESID 147 (K): HA 4.061 4.061 4.350 -0.289 RESID 147 (K): CA 56.102 56.102 55.581 0.521 RESID 147 (K): CB 34.099 34.099 32.688 1.411 RESID 147 (K): H 7.881 7.881 8.052 -0.171 RESID 148 (G): CA 47.594 47.594 45.898 1.696 RESID 148 (G): H 7.956 7.956 7.938 0.018 RESID 149 (H): HA 3.122 3.122 3.857 -0.735 RESID 149 (H): CA 58.862 58.862 57.878 0.984 RESID 149 (H): CB 27.259 27.259 30.122 -2.863 RESID 149 (H): H 6.821 6.821 7.808 -0.987 RESID 150 (T): HA 4.674 4.674 4.634 0.040 RESID 150 (T): CA 59.460 59.460 59.430 0.030 RESID 150 (T): CB 73.184 73.184 71.667 1.517 RESID 150 (T): H 7.367 7.367 6.990 0.377 RESID 151 (E): HA 3.532 3.532 3.894 -0.362 RESID 151 (E): CA 58.200 58.200 59.853 -1.653 RESID 151 (E): CB 30.725 30.725 29.978 0.747 RESID 151 (E): H 9.712 9.712 9.075 0.637 RESID 152 (D): HA 4.497 4.497 4.595 -0.098 RESID 152 (D): CA 53.742 53.742 51.823 1.919 RESID 152 (D): CB 41.849 41.849 39.031 2.818 RESID 152 (D): H 9.462 9.462 8.108 1.354 RESID 153 (N): HA 4.769 4.769 4.913 -0.144 RESID 153 (N): CA 54.234 54.234 53.056 1.178 RESID 153 (N): CB 39.357 39.357 40.568 -1.211 RESID 153 (N): H 6.492 6.492 7.669 -1.177 RESID 154 (I): HA 5.415 5.415 4.672 0.743 RESID 154 (I): CA 59.877 59.877 59.311 0.566 RESID 154 (I): CB 42.210 42.210 41.940 0.270 RESID 154 (I): H 8.511 8.511 8.084 0.427 RESID 155 (V): HA 5.157 5.157 4.683 0.474 RESID 155 (V): CA 58.866 58.866 59.149 -0.283 RESID 155 (V): CB 33.792 33.792 35.064 -1.272 RESID 155 (V): H 9.101 9.101 8.944 0.157 RESID 156 (V): HA 5.124 5.124 4.375 0.749 RESID 156 (V): CA 60.974 60.974 62.002 -1.028 RESID 156 (V): CB 34.934 34.934 33.571 1.363 RESID 156 (V): H 8.085 8.085 7.862 0.223 RESID 157 (W): HA 5.583 5.583 4.951 0.632 RESID 157 (W): CA 54.349 54.349 55.428 -1.079 RESID 157 (W): CB 34.325 34.325 33.981 0.344 RESID 157 (W): H 10.217 10.217 9.155 1.062 RESID 158 (L): HA 5.203 5.203 4.838 0.365 RESID 158 (L): CA 50.440 50.440 51.287 -0.847 RESID 158 (L): CB 41.222 41.222 42.846 -1.623 RESID 158 (L): H 8.041 8.041 6.870 1.171 RESID 159 (P): HA 3.721 3.721 4.361 -0.640 RESID 159 (P): CA 64.052 64.052 63.613 0.439 RESID 159 (P): CB 32.708 32.708 30.638 2.070 RESID 160 (Q): HA 3.956 3.956 4.017 -0.061 RESID 160 (Q): CA 57.278 57.278 56.153 1.125 RESID 160 (Q): CB 28.404 28.404 30.134 -1.730 RESID 160 (Q): H 8.853 8.853 8.332 0.521 RESID 161 (Y): HA 4.709 4.709 4.571 0.138 RESID 161 (Y): CA 56.464 56.464 57.770 -1.306 RESID 161 (Y): CB 42.225 42.225 39.237 2.988 RESID 162 (N): HA 3.363 3.363 3.814 -0.451 RESID 162 (N): CA 54.803 54.803 54.184 0.619 RESID 162 (N): CB 35.926 35.926 36.515 -0.589 RESID 162 (N): H 7.555 7.555 7.834 -0.279 RESID 163 (I): HA 4.561 4.561 4.427 0.134 RESID 163 (I): CA 60.430 60.430 60.634 -0.204 RESID 163 (I): CB 41.735 41.735 38.804 2.930 RESID 163 (I): H 6.216 6.216 7.250 -1.034 RESID 164 (L): HA 5.357 5.357 5.055 0.302 RESID 164 (L): CA 52.736 52.736 53.799 -1.063 RESID 164 (L): CB 46.315 46.315 45.471 0.844 RESID 164 (L): H 8.933 8.933 8.175 0.758 RESID 165 (V): HA 4.299 4.299 4.539 -0.240 RESID 165 (V): CA 62.192 62.192 61.261 0.931 RESID 165 (V): CB 30.301 30.301 31.144 -0.843 RESID 165 (V): H 10.434 10.434 8.524 1.910 RESID 166 (G): CA 45.835 45.835 46.687 -0.852 RESID 166 (G): H 8.808 8.808 8.645 0.163 RESID 167 (G): CA 45.287 45.287 44.871 0.416 RESID 167 (G): H 7.777 7.777 7.599 0.178 RESID 168 (C): HA 4.461 4.461 4.370 0.091 RESID 168 (C): CA 63.031 63.031 60.597 2.433 RESID 168 (C): CB 29.612 29.612 26.120 3.492 RESID 168 (C): H 8.204 8.204 8.596 -0.392 RESID 169 (L): HA 3.972 3.972 4.625 -0.653 RESID 169 (L): CA 56.335 56.335 57.762 -1.427 RESID 169 (L): CB 44.130 44.130 42.465 1.665 RESID 169 (L): H 6.680 6.680 8.029 -1.349 RESID 170 (V): HA 4.419 4.419 4.187 0.232 RESID 170 (V): CA 61.204 61.204 60.975 0.229 RESID 170 (V): CB 34.117 34.117 30.720 3.397 RESID 170 (V): H 7.781 7.781 7.581 0.200 RESID 171 (K): HA 4.781 4.781 4.425 0.356 RESID 171 (K): CA 52.404 52.404 55.802 -3.398 RESID 171 (K): CB 32.301 32.301 33.799 -1.498 RESID 171 (K): H 8.488 8.488 8.231 0.257 RESID 172 (S): HA 4.594 4.594 4.460 0.134 RESID 172 (S): CA 57.699 57.699 58.524 -0.825 RESID 172 (S): CB 64.263 64.263 64.524 -0.261 RESID 172 (S): H 8.473 8.473 8.964 -0.491 RESID 173 (T): HA 3.100 3.100 3.677 -0.577 RESID 173 (T): CA 64.804 64.804 64.101 0.703 RESID 173 (T): CB 68.111 68.111 68.748 -0.637 RESID 173 (T): H 8.275 8.275 8.509 -0.234 RESID 174 (S): HA 4.345 4.345 4.233 0.112 RESID 174 (S): CA 58.978 58.978 59.824 -0.846 RESID 174 (S): CB 63.409 63.409 63.334 0.075 RESID 174 (S): H 7.970 7.970 7.801 0.169 RESID 175 (A): HA 4.539 4.539 4.210 0.329 RESID 175 (A): CA 52.727 52.727 53.189 -0.462 RESID 175 (A): CB 19.661 19.661 19.461 0.200 RESID 175 (A): H 7.814 7.814 7.423 0.391 RESID 176 (K): HA 4.610 4.610 4.571 0.039 RESID 176 (K): CA 55.117 55.117 56.842 -1.725 RESID 176 (K): CB 33.117 33.117 33.330 -0.213 RESID 176 (K): H 8.914 8.914 8.652 0.262 RESID 177 (D): HA 4.690 4.690 4.739 -0.049 RESID 177 (D): CA 52.828 52.828 53.367 -0.540 RESID 177 (D): CB 42.912 42.912 41.951 0.961 RESID 177 (D): H 7.867 7.867 7.744 0.123 RESID 178 (L): HA 4.029 4.029 4.272 -0.243 RESID 178 (L): CA 55.498 55.498 55.887 -0.389 RESID 178 (L): CB 42.242 42.242 42.294 -0.051 RESID 178 (L): H 8.333 8.333 8.679 -0.346 RESID 179 (G): CA 45.294 45.294 44.389 0.905 RESID 179 (G): H 8.715 8.715 7.758 0.957 RESID 180 (N): HA 4.676 4.676 4.631 0.045 RESID 180 (N): CA 53.729 53.729 53.753 -0.024 RESID 180 (N): CB 38.246 38.246 38.848 -0.602 RESID 180 (N): H 8.855 8.855 8.421 0.434 RESID 181 (V): HA 4.751 4.751 4.522 0.229 RESID 181 (V): CA 60.486 60.486 61.079 -0.593 RESID 181 (V): CB 31.566 31.566 31.316 0.250 RESID 181 (V): H 8.524 8.524 8.153 0.371 RESID 182 (A): HA 4.154 4.154 4.106 0.048 RESID 182 (A): CA 55.955 55.955 54.531 1.424 RESID 182 (A): CB 18.480 18.480 18.955 -0.475 RESID 182 (A): H 8.189 8.189 8.087 0.102 RESID 183 (D): HA 4.920 4.920 4.755 0.165 RESID 183 (D): CA 52.898 52.898 53.393 -0.495 RESID 183 (D): CB 41.451 41.451 40.295 1.156 RESID 183 (D): H 8.082 8.082 8.468 -0.386 RESID 184 (A): HA 4.419 4.419 4.581 -0.162 RESID 184 (A): CA 51.222 51.222 50.883 0.339 RESID 184 (A): CB 22.332 22.332 22.118 0.214 RESID 184 (A): H 7.058 7.058 7.264 -0.206 RESID 185 (Y): HA 4.646 4.646 4.770 -0.124 RESID 185 (Y): CA 56.712 56.712 57.283 -0.571 RESID 185 (Y): CB 38.371 38.371 37.818 0.553 RESID 185 (Y): H 8.844 8.844 8.914 -0.070 RESID 186 (V): HA 4.120 4.120 4.049 0.071 RESID 186 (V): CA 67.234 67.234 64.668 2.567 RESID 186 (V): CB 31.720 31.720 31.602 0.118 RESID 186 (V): H 8.626 8.626 8.492 0.134 RESID 187 (N): HA 4.801 4.801 4.609 0.192 RESID 187 (N): CA 55.707 55.707 55.673 0.034 RESID 187 (N): CB 38.024 38.024 38.644 -0.620 RESID 187 (N): H 8.887 8.887 8.704 0.183 RESID 188 (E): HA 4.505 4.505 4.410 0.095 RESID 188 (E): CA 58.127 58.127 57.593 0.534 RESID 188 (E): CB 31.015 31.015 29.631 1.385 RESID 188 (E): H 7.957 7.957 7.618 0.339 RESID 189 (W): HA 4.712 4.712 4.431 0.281 RESID 189 (W): CA 59.561 59.561 61.028 -1.467 RESID 189 (W): CB 30.777 30.777 29.540 1.237 RESID 189 (W): H 8.065 8.065 8.786 -0.721 RESID 190 (S): HA 4.021 4.021 4.138 -0.117 RESID 190 (S): CA 62.020 62.020 62.110 -0.090 RESID 190 (S): CB 62.016 62.016 62.419 -0.403 RESID 190 (S): H 8.468 8.468 8.219 0.249 RESID 191 (T): HA 4.035 4.035 4.195 -0.160 RESID 191 (T): CA 66.332 66.332 66.189 0.143 RESID 191 (T): CB 68.522 68.522 68.558 -0.036 RESID 191 (T): H 7.580 7.580 8.127 -0.547 RESID 192 (S): HA 4.247 4.247 4.240 0.007 RESID 192 (S): CA 62.217 62.217 62.163 0.054 RESID 192 (S): CB 62.028 62.028 63.087 -1.059 RESID 192 (S): H 8.616 8.616 8.003 0.613 RESID 193 (I): HA 3.753 3.753 3.789 -0.036 RESID 193 (I): CA 64.397 64.397 63.953 0.444 RESID 193 (I): CB 35.777 35.777 36.508 -0.731 RESID 193 (I): H 8.172 8.172 8.526 -0.354 RESID 194 (E): HA 4.063 4.063 4.032 0.031 RESID 194 (E): CA 60.461 60.461 59.478 0.983 RESID 194 (E): CB 29.036 29.036 29.106 -0.070 RESID 194 (E): H 8.673 8.673 7.921 0.752 RESID 195 (N): HA 4.562 4.562 4.728 -0.166 RESID 195 (N): CA 55.659 55.659 55.352 0.307 RESID 195 (N): CB 37.410 37.410 39.647 -2.237 RESID 195 (N): H 8.692 8.692 8.184 0.508 RESID 196 (V): HA 3.603 3.603 3.705 -0.102 RESID 196 (V): CA 67.544 67.544 65.572 1.972 RESID 196 (V): CB 31.517 31.517 32.201 -0.684 RESID 196 (V): H 7.775 7.775 7.600 0.175 RESID 197 (L): HA 4.012 4.012 4.530 -0.518 RESID 197 (L): CA 57.450 57.450 56.795 0.654 RESID 197 (L): CB 42.363 42.363 41.674 0.689 RESID 197 (L): H 8.167 8.167 8.036 0.131 RESID 198 (K): HA 3.963 3.963 4.027 -0.064 RESID 198 (K): CA 58.050 58.050 57.875 0.175 RESID 198 (K): CB 33.234 33.234 32.077 1.157 RESID 198 (K): H 8.043 8.043 7.476 0.567 RESID 199 (R): HA 3.622 3.622 3.701 -0.079 RESID 199 (R): CA 58.625 58.625 56.763 1.862 RESID 199 (R): CB 30.507 30.507 29.922 0.585 RESID 199 (R): H 7.119 7.119 7.304 -0.185 RESID 200 (Y): HA 4.439 4.439 4.402 0.037 RESID 200 (Y): CA 54.859 54.859 56.701 -1.842 RESID 200 (Y): CB 36.695 36.695 39.627 -2.932 RESID 200 (Y): H 7.276 7.276 7.090 0.186 RESID 201 (R): HA 4.269 4.269 4.592 -0.323 RESID 201 (R): CA 57.139 57.139 55.824 1.315 RESID 201 (R): CB 30.719 30.719 30.905 -0.186 RESID 201 (R): H 7.878 7.878 8.582 -0.704 RESID 202 (N): HA 4.990 4.990 4.940 0.050 RESID 202 (N): CA 52.524 52.524 52.884 -0.360 RESID 202 (N): CB 38.719 38.719 39.504 -0.785 RESID 202 (N): H 8.543 8.543 8.346 0.197 RESID 203 (I): HA 4.105 4.105 4.258 -0.153 RESID 203 (I): CA 62.847 62.847 63.541 -0.694 RESID 203 (I): CB 41.096 41.096 38.399 2.697 RESID 203 (I): H 8.291 8.291 7.888 0.403 RESID 204 (N): HA 5.132 5.132 4.854 0.278 RESID 204 (N): CA 54.513 54.513 53.605 0.908 RESID 204 (N): CB 39.761 39.761 40.905 -1.144 RESID 204 (N): H 9.450 9.450 8.950 0.500 RESID 205 (A): HA 5.051 5.051 4.783 0.268 RESID 205 (A): CA 51.456 51.456 51.845 -0.389 RESID 205 (A): CB 21.904 21.904 21.328 0.576 RESID 205 (A): H 7.439 7.439 7.501 -0.062 RESID 206 (V): HA 5.302 5.302 4.837 0.465 RESID 206 (V): CA 60.200 60.200 60.834 -0.634 RESID 206 (V): CB 34.559 34.559 34.344 0.215 RESID 206 (V): H 8.728 8.728 8.361 0.367 RESID 207 (V): HA 4.630 4.630 4.455 0.175 RESID 207 (V): CA 58.369 58.369 57.971 0.398 RESID 207 (V): CB 33.700 33.700 31.394 2.306 RESID 207 (V): H 9.038 9.038 8.220 0.818 RESID 208 (P): HA 4.827 4.827 4.925 -0.098 RESID 208 (P): CA 62.077 62.077 61.998 0.079 RESID 208 (P): CB 32.734 32.734 33.094 -0.360 RESID 209 (G): CA 47.753 47.753 45.625 2.128 RESID 209 (G): H 7.352 7.352 8.387 -1.035 RESID 210 (H): HA 4.493 4.493 4.818 -0.325 RESID 210 (H): CA 55.379 55.379 54.912 0.467 RESID 210 (H): CB 31.233 31.233 30.909 0.324 RESID 210 (H): H 7.733 7.733 7.803 -0.070 RESID 211 (G): CA 43.749 43.749 45.790 -2.041 RESID 211 (G): H 9.424 9.424 8.642 0.782 RESID 212 (E): HA 4.250 4.250 4.499 -0.249 RESID 212 (E): CA 57.154 57.154 54.773 2.381 RESID 212 (E): CB 30.286 30.286 32.252 -1.966 RESID 212 (E): H 8.347 8.347 8.160 0.187 RESID 213 (V): HA 3.943 3.943 4.167 -0.224 RESID 213 (V): CA 64.058 64.058 62.866 1.192 RESID 213 (V): CB 32.179 32.179 32.225 -0.046 RESID 213 (V): H 8.389 8.389 8.304 0.085 RESID 214 (G): CA 45.688 45.688 45.217 0.471 RESID 214 (G): H 8.226 8.226 8.855 -0.629 RESID 215 (D): HA 4.913 4.913 4.745 0.168 RESID 215 (D): CA 52.726 52.726 53.149 -0.423 RESID 215 (D): CB 41.601 41.601 42.692 -1.091 RESID 215 (D): H 8.448 8.448 7.706 0.742 RESID 216 (K): HA 3.996 3.996 4.096 -0.100 RESID 216 (K): CA 59.964 59.964 58.630 1.334 RESID 216 (K): CB 32.526 32.526 31.942 0.584 RESID 216 (K): H 8.721 8.721 8.782 -0.061 RESID 217 (G): CA 47.213 47.213 46.833 0.380 RESID 217 (G): H 9.322 9.322 8.532 0.790 RESID 218 (L): HA 4.324 4.324 3.947 0.377 RESID 218 (L): CA 59.510 59.510 57.587 1.923 RESID 218 (L): CB 41.443 41.443 41.615 -0.172 RESID 218 (L): H 8.558 8.558 7.956 0.602 RESID 219 (L): HA 4.090 4.090 4.096 -0.006 RESID 219 (L): CA 59.777 59.777 58.554 1.223 RESID 219 (L): CB 40.352 40.352 41.606 -1.254 RESID 219 (L): H 8.046 8.046 7.605 0.441 RESID 220 (L): HA 4.113 4.113 3.917 0.196 RESID 220 (L): CA 57.987 57.987 57.839 0.148 RESID 220 (L): CB 40.157 40.157 41.364 -1.207 RESID 220 (L): H 7.055 7.055 7.197 -0.142 RESID 221 (H): HA 4.519 4.519 4.252 0.267 RESID 221 (H): CA 58.962 58.962 59.592 -0.630 RESID 221 (H): CB 30.178 30.178 30.083 0.095 RESID 221 (H): H 8.837 8.837 8.462 0.375 RESID 222 (T): HA 4.479 4.479 3.697 0.782 RESID 222 (T): CA 68.781 68.781 66.732 2.049 RESID 222 (T): CB 68.705 68.705 68.579 0.126 RESID 222 (T): H 7.730 7.730 8.187 -0.457 RESID 223 (L): HA 3.943 3.943 3.782 0.161 RESID 223 (L): CA 58.362 58.362 58.162 0.200 RESID 223 (L): CB 41.393 41.393 41.163 0.230 RESID 223 (L): H 7.548 7.548 7.554 -0.006 RESID 224 (D): HA 4.376 4.376 4.319 0.057 RESID 224 (D): CA 57.584 57.584 57.026 0.558 RESID 224 (D): CB 40.297 40.297 40.353 -0.056 RESID 224 (D): H 7.728 7.728 7.475 0.253 RESID 225 (L): HA 3.987 3.987 3.993 -0.006 RESID 225 (L): CA 56.306 56.306 56.596 -0.290 RESID 225 (L): CB 42.213 42.213 41.673 0.540 RESID 225 (L): H 7.474 7.474 7.088 0.386 RESID 226 (L): HA 4.044 4.044 4.110 -0.066 RESID 226 (L): CA 55.298 55.298 56.039 -0.741 RESID 226 (L): CB 43.788 43.788 42.429 1.359 RESID 226 (L): H 7.090 7.090 7.229 -0.139 N HA C CA CB H RESID 4 (V): ----- -0.231 ----- -0.354 ----- -0.150 RESID 5 (E): ----- -0.063 ----- -0.298 -0.234 ----- RESID 6 (K): ----- -0.301 ----- 0.230 -0.778 0.536 RESID 7 (T): ----- -0.415 ----- 2.168 -0.897 0.305 RESID 8 (V): ----- 1.201 ----- -1.682 3.066 -0.404 RESID 9 (I): ----- 0.160 ----- 0.361 1.827 0.963 RESID 10 (K): ----- 0.454 ----- -0.120 0.927 0.352 RESID 11 (N): ----- -0.162 ----- -0.050 -3.382 0.353 RESID 12 (E): ----- -0.023 ----- 1.184 -0.193 0.077 RESID 13 (T): ----- 0.023 ----- -1.079 -0.213 -0.465 RESID 14 (G): ----- ----- ----- 1.162 ----- -0.500 RESID 15 (T): ----- 0.133 ----- -1.979 0.748 0.462 RESID 16 (I): ----- 0.183 ----- 1.802 -0.266 0.174 RESID 17 (S): ----- 0.417 ----- -1.611 0.794 1.000 RESID 18 (I): ----- 0.726 ----- 0.108 -1.637 0.606 RESID 19 (S): ----- 1.289 ----- -1.032 0.409 0.766 RESID 20 (Q): ----- 0.747 ----- 2.249 0.898 0.338 RESID 21 (L): ----- 0.190 ----- 1.109 0.063 0.313 RESID 22 (N): ----- -0.406 ----- 0.613 -1.178 0.514 RESID 23 (K): ----- 0.008 ----- 1.683 0.294 ----- RESID 24 (N): ----- 0.875 ----- -0.400 3.319 -0.373 RESID 25 (V): ----- 0.556 ----- 0.629 0.366 -0.353 RESID 26 (W): ----- -0.009 ----- -0.090 -2.932 0.367 RESID 27 (V): ----- 0.259 ----- 0.338 0.819 1.233 RESID 28 (H): ----- 0.317 ----- 0.281 1.067 -0.077 RESID 29 (T): ----- 1.084 ----- -0.449 2.244 0.595 RESID 30 (E): ----- 0.632 ----- 0.998 ----- 0.495 RESID 31 (L): ----- -0.126 ----- -1.037 -3.415 0.667 RESID 32 (G): ----- ----- ----- -1.131 ----- 0.336 RESID 33 (S): ----- 0.326 ----- -2.758 0.282 -0.919 RESID 34 (F): ----- 0.358 ----- -0.955 1.185 0.594 RESID 35 (N): ----- 0.052 ----- 0.574 -0.142 ----- RESID 36 (G): ----- ----- ----- -0.089 ----- -0.052 RESID 37 (E): ----- 0.153 ----- -0.372 0.202 0.362 RESID 38 (A): ----- 0.476 ----- -0.008 -0.663 -0.032 RESID 39 (V): ----- 0.195 ----- 0.262 0.719 0.477 RESID 40 (P): ----- 0.520 ----- 0.022 -0.358 ----- RESID 41 (S): ----- -0.000 ----- 1.939 0.465 0.396 RESID 42 (N): ----- 1.613 ----- -2.154 3.612 0.046 RESID 43 (G): ----- ----- ----- -0.782 ----- 0.746 RESID 44 (L): ----- 0.735 ----- -2.422 2.370 1.227 RESID 45 (V): ----- -0.554 ----- 1.447 -0.936 1.101 RESID 46 (L): ----- 0.209 ----- -0.242 -0.629 0.927 RESID 47 (N): ----- 0.364 ----- 1.422 0.700 0.864 RESID 48 (T): ----- 0.942 ----- -1.819 1.948 0.062 RESID 49 (S): ----- -0.159 ----- 2.193 0.048 ----- RESID 50 (K): ----- 0.245 ----- -1.084 -0.308 0.738 RESID 51 (G): ----- ----- ----- 0.211 ----- -0.436 RESID 52 (L): ----- 0.679 ----- -1.895 1.511 1.206 RESID 53 (V): ----- 0.302 ----- -1.316 -1.241 1.010 RESID 54 (L): ----- 0.493 ----- -0.455 -0.105 -0.497 RESID 55 (V): ----- 0.510 ----- 0.936 -0.467 0.595 RESID 56 (D): ----- 0.026 ----- 5.411 -0.009 1.699 RESID 57 (S): ----- -0.076 ----- -3.991 2.123 0.279 RESID 58 (S): ----- -0.401 ----- 0.223 -1.250 -0.684 RESID 59 (W): ----- -0.465 ----- -1.935 0.853 -1.203 RESID 60 (D): ----- -0.462 ----- -1.190 -1.160 -0.519 RESID 61 (D): ----- 0.281 ----- 1.485 1.711 0.156 RESID 62 (K): ----- -0.023 ----- 1.597 -0.287 -0.179 RESID 63 (L): ----- -0.050 ----- 0.282 1.416 1.965 RESID 64 (T): ----- 0.277 ----- 1.988 -0.202 -0.554 RESID 65 (K): ----- -0.282 ----- 1.215 0.103 0.874 RESID 66 (E): ----- -0.169 ----- 3.007 -0.585 -0.197 RESID 67 (L): ----- -0.354 ----- 2.607 -2.103 0.891 RESID 68 (I): ----- -0.107 ----- -0.036 -0.074 0.004 RESID 69 (E): ----- -0.103 ----- ----- ----- 0.352 RESID 70 (M): ----- -0.208 ----- 1.382 0.202 0.984 RESID 71 (V): ----- 0.159 ----- 0.329 -0.393 1.100 RESID 72 (E): ----- 0.123 ----- 3.059 1.229 1.013 RESID 73 (K): ----- -0.228 ----- 1.878 -1.642 -0.333 RESID 74 (K): ----- -0.287 ----- 1.153 -1.489 ----- RESID 75 (F): ----- -0.053 ----- 1.434 0.975 1.143 RESID 76 (Q): ----- 0.040 ----- -0.107 -0.065 -0.501 RESID 77 (K): ----- 0.084 ----- 0.384 1.007 -0.574 RESID 78 (R): ----- -0.136 ----- -0.540 0.304 -0.180 RESID 79 (V): ----- 0.536 ----- -1.115 -0.585 1.376 RESID 80 (T): ----- 0.102 ----- 1.523 -1.151 0.760 RESID 81 (D): ----- 0.594 ----- -0.980 2.833 -0.345 RESID 82 (V): ----- 0.705 ----- -1.750 2.649 0.326 RESID 83 (I): ----- 0.393 ----- -0.937 2.957 -0.005 RESID 84 (I): ----- 0.639 ----- -0.295 -0.352 -0.020 RESID 85 (T): ----- 0.180 ----- 1.006 -0.065 2.429 RESID 86 (H): ----- -0.511 ----- 5.174 -3.822 0.135 RESID 87 (A): ----- -0.092 ----- 0.481 -1.581 0.411 RESID 88 (H): ----- 0.721 ----- -2.546 1.152 -1.592 RESID 89 (A): ----- -0.506 ----- 0.581 0.619 0.056 RESID 90 (D): ----- -1.775 ----- 2.862 -3.034 -0.163 RESID 91 (R): ----- -0.457 ----- -2.131 ----- -1.108 RESID 92 (I): ----- -0.622 ----- 0.655 5.439 -0.583 RESID 93 (G): ----- ----- ----- -0.433 ----- 0.591 RESID 94 (G): ----- ----- ----- 0.816 ----- -0.595 RESID 95 (I): ----- 0.309 ----- -0.515 -0.112 -0.049 RESID 96 (K): ----- -0.101 ----- 1.340 -0.510 0.848 RESID 97 (T): ----- -0.199 ----- 1.700 -0.174 0.329 RESID 98 (L): ----- -0.146 ----- 0.446 -1.794 -0.599 RESID 99 (K): ----- -0.334 ----- 3.655 0.072 0.780 RESID 100 (E): ----- -0.313 ----- 1.528 -1.661 0.373 RESID 101 (R): ----- -0.063 ----- -0.848 0.189 -0.273 RESID 102 (G): ----- ----- ----- 1.826 ----- 0.110 RESID 103 (I): ----- -0.513 ----- 0.753 -0.259 0.336 RESID 104 (K): ----- -0.523 ----- 2.939 -0.872 -0.386 RESID 105 (A): ----- 0.293 ----- -0.939 -0.949 -0.013 RESID 106 (H): ----- 0.757 ----- -1.366 -0.700 1.454 RESID 107 (S): ----- 0.390 ----- 0.912 2.246 0.059 RESID 108 (T): ----- 0.409 ----- 0.100 0.605 2.078 RESID 109 (A): ----- 0.076 ----- 1.029 -0.536 0.112 RESID 110 (L): ----- 0.247 ----- 0.160 0.021 0.200 RESID 111 (T): ----- 0.078 ----- -0.197 -0.847 0.630 RESID 112 (A): ----- -0.362 ----- 1.650 -0.862 -0.183 RESID 113 (E): ----- 0.000 ----- 0.323 0.162 0.242 RESID 114 (L): ----- -0.188 ----- 1.630 -1.230 1.127 RESID 115 (A): ----- -0.013 ----- 0.761 0.143 1.257 RESID 116 (K): ----- 0.282 ----- 0.627 0.401 -0.114 RESID 117 (K): ----- ----- ----- ----- 0.372 0.226 RESID 118 (N): ----- 0.181 ----- -0.835 -1.143 0.070 RESID 119 (G): ----- ----- ----- 1.108 ----- -0.002 RESID 120 (Y): ----- 0.516 ----- -1.584 1.771 1.114 RESID 121 (E): ----- -0.189 ----- 0.993 0.156 -0.935 RESID 122 (E): ----- 0.258 ----- -0.999 2.010 0.039 RESID 123 (P): ----- 0.352 ----- -0.831 -1.562 ----- RESID 124 (L): ----- -0.033 ----- 1.507 2.370 0.477 RESID 125 (G): ----- ----- ----- 1.231 ----- -1.001 RESID 126 (D): ----- -0.376 ----- 0.784 -1.433 1.860 RESID 127 (L): ----- -0.139 ----- 1.150 -4.793 0.872 RESID 128 (Q): ----- -0.108 ----- -0.847 -0.740 -0.110 RESID 129 (T): ----- 0.368 ----- 3.136 -1.473 0.223 RESID 130 (V): ----- 0.876 ----- 1.446 1.932 -0.180 RESID 131 (T): ----- 0.215 ----- 1.146 1.323 -0.139 RESID 132 (N): ----- 0.566 ----- -0.194 2.501 0.249 RESID 133 (L): ----- 0.160 ----- -0.520 2.673 0.974 RESID 134 (K): ----- 0.290 ----- 0.798 0.265 0.564 RESID 135 (F): ----- 0.054 ----- -0.693 -0.721 0.824 RESID 136 (G): ----- ----- ----- 1.659 ----- 0.105 RESID 137 (N): ----- 0.376 ----- -0.987 1.355 ----- RESID 138 (M): ----- 0.294 ----- 0.258 -3.150 0.632 RESID 139 (K): ----- 0.071 ----- 0.672 1.195 -0.441 RESID 140 (V): ----- -0.118 ----- 1.120 0.854 -0.174 RESID 141 (E): ----- 0.741 ----- -1.046 0.618 0.309 RESID 142 (T): ----- 0.764 ----- -2.216 -1.032 1.246 RESID 143 (F): ----- 1.276 ----- -3.133 0.437 ----- RESID 144 (Y): ----- 0.343 ----- -0.176 -0.598 0.858 RESID 145 (P): ----- -0.492 ----- -1.055 -0.252 ----- RESID 146 (G): ----- ----- ----- -1.009 ----- ----- RESID 147 (K): ----- -0.289 ----- 0.521 1.411 -0.171 RESID 148 (G): ----- ----- ----- 1.696 ----- 0.018 RESID 149 (H): ----- -0.735 ----- 0.984 -2.863 -0.987 RESID 150 (T): ----- 0.040 ----- 0.030 1.517 0.377 RESID 151 (E): ----- -0.362 ----- -1.653 0.747 0.637 RESID 152 (D): ----- -0.098 ----- 1.919 2.818 1.354 RESID 153 (N): ----- -0.144 ----- 1.178 -1.211 -1.177 RESID 154 (I): ----- 0.743 ----- 0.566 0.270 0.427 RESID 155 (V): ----- 0.474 ----- -0.283 -1.272 0.157 RESID 156 (V): ----- 0.749 ----- -1.028 1.363 0.223 RESID 157 (W): ----- 0.632 ----- -1.079 0.344 1.062 RESID 158 (L): ----- 0.365 ----- -0.847 -1.623 1.171 RESID 159 (P): ----- -0.640 ----- 0.439 2.070 ----- RESID 160 (Q): ----- -0.061 ----- 1.125 -1.730 0.521 RESID 161 (Y): ----- 0.138 ----- -1.306 2.988 ----- RESID 162 (N): ----- -0.451 ----- 0.619 -0.589 -0.279 RESID 163 (I): ----- 0.134 ----- -0.204 2.930 -1.034 RESID 164 (L): ----- 0.302 ----- -1.063 0.844 0.758 RESID 165 (V): ----- -0.240 ----- 0.931 -0.843 1.910 RESID 166 (G): ----- ----- ----- -0.852 ----- 0.163 RESID 167 (G): ----- ----- ----- 0.416 ----- 0.178 RESID 168 (C): ----- 0.091 ----- 2.433 3.492 -0.392 RESID 169 (L): ----- -0.653 ----- -1.427 1.665 -1.349 RESID 170 (V): ----- 0.232 ----- 0.229 3.397 0.200 RESID 171 (K): ----- 0.356 ----- -3.398 -1.498 0.257 RESID 172 (S): ----- 0.134 ----- -0.825 -0.261 -0.491 RESID 173 (T): ----- -0.577 ----- 0.703 -0.637 -0.234 RESID 174 (S): ----- 0.112 ----- -0.846 0.075 0.169 RESID 175 (A): ----- 0.329 ----- -0.462 0.200 0.391 RESID 176 (K): ----- 0.039 ----- -1.725 -0.213 0.262 RESID 177 (D): ----- -0.049 ----- -0.540 0.961 0.123 RESID 178 (L): ----- -0.243 ----- -0.389 -0.051 -0.346 RESID 179 (G): ----- ----- ----- 0.905 ----- 0.957 RESID 180 (N): ----- 0.045 ----- -0.024 -0.602 0.434 RESID 181 (V): ----- 0.229 ----- -0.593 0.250 0.371 RESID 182 (A): ----- 0.048 ----- 1.424 -0.475 0.102 RESID 183 (D): ----- 0.165 ----- -0.495 1.156 -0.386 RESID 184 (A): ----- -0.162 ----- 0.339 0.214 -0.206 RESID 185 (Y): ----- -0.124 ----- -0.571 0.553 -0.070 RESID 186 (V): ----- 0.071 ----- 2.567 0.118 0.134 RESID 187 (N): ----- 0.192 ----- 0.034 -0.620 0.183 RESID 188 (E): ----- 0.095 ----- 0.534 1.385 0.339 RESID 189 (W): ----- 0.281 ----- -1.467 1.237 -0.721 RESID 190 (S): ----- -0.117 ----- -0.090 -0.403 0.249 RESID 191 (T): ----- -0.160 ----- 0.143 -0.036 -0.547 RESID 192 (S): ----- 0.007 ----- 0.054 -1.059 0.613 RESID 193 (I): ----- -0.036 ----- 0.444 -0.731 -0.354 RESID 194 (E): ----- 0.031 ----- 0.983 -0.070 0.752 RESID 195 (N): ----- -0.166 ----- 0.307 -2.237 0.508 RESID 196 (V): ----- -0.102 ----- 1.972 -0.684 0.175 RESID 197 (L): ----- -0.518 ----- 0.654 0.689 0.131 RESID 198 (K): ----- -0.064 ----- 0.175 1.157 0.567 RESID 199 (R): ----- -0.079 ----- 1.862 0.585 -0.185 RESID 200 (Y): ----- 0.037 ----- -1.842 -2.932 0.186 RESID 201 (R): ----- -0.323 ----- 1.315 -0.186 -0.704 RESID 202 (N): ----- 0.050 ----- -0.360 -0.785 0.197 RESID 203 (I): ----- -0.153 ----- -0.694 2.697 0.403 RESID 204 (N): ----- 0.278 ----- 0.908 -1.144 0.500 RESID 205 (A): ----- 0.268 ----- -0.389 0.576 -0.062 RESID 206 (V): ----- 0.465 ----- -0.634 0.215 0.367 RESID 207 (V): ----- 0.175 ----- 0.398 2.306 0.818 RESID 208 (P): ----- -0.098 ----- 0.079 -0.360 ----- RESID 209 (G): ----- ----- ----- 2.128 ----- -1.035 RESID 210 (H): ----- -0.325 ----- 0.467 0.324 -0.070 RESID 211 (G): ----- ----- ----- -2.041 ----- 0.782 RESID 212 (E): ----- -0.249 ----- 2.381 -1.966 0.187 RESID 213 (V): ----- -0.224 ----- 1.192 -0.046 0.085 RESID 214 (G): ----- ----- ----- 0.471 ----- -0.629 RESID 215 (D): ----- 0.168 ----- -0.423 -1.091 0.742 RESID 216 (K): ----- -0.100 ----- 1.334 0.584 -0.061 RESID 217 (G): ----- ----- ----- 0.380 ----- 0.790 RESID 218 (L): ----- 0.377 ----- 1.923 -0.172 0.602 RESID 219 (L): ----- -0.006 ----- 1.223 -1.254 0.441 RESID 220 (L): ----- 0.196 ----- 0.148 -1.207 -0.142 RESID 221 (H): ----- 0.267 ----- -0.630 0.095 0.375 RESID 222 (T): ----- 0.782 ----- 2.049 0.126 -0.457 RESID 223 (L): ----- 0.161 ----- 0.200 0.230 -0.006 RESID 224 (D): ----- 0.057 ----- 0.558 -0.056 0.253 RESID 225 (L): ----- -0.006 ----- -0.290 0.540 0.386 RESID 226 (L): ----- -0.066 ----- -0.741 1.359 -0.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 243 Average Difference: -0.090 +/- 0.454 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: 1.400 ppm Count: 222 Average Difference: -0.231 +/- 1.384 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 199 Average Difference: -0.123 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 210 Average Difference: -0.240 +/- 0.647 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.405 4.405 4.632 -0.227 RESID 3 (K): CA 56.151 56.151 56.095 0.056 RESID 3 (K): H 8.477 8.477 8.498 -0.021 RESID 4 (V): HA 4.189 4.189 4.243 -0.054 RESID 4 (V): CA 62.161 62.161 62.349 -0.188 RESID 4 (V): H 8.249 8.249 8.264 -0.015 RESID 5 (E): HA 4.400 4.400 4.523 -0.123 RESID 5 (E): CA 56.208 56.208 55.822 0.386 RESID 5 (E): CB 30.651 30.651 31.244 -0.593 RESID 6 (K): HA 4.461 4.461 4.101 0.360 RESID 6 (K): CA 56.066 56.066 56.870 -0.804 RESID 6 (K): CB 33.256 33.256 32.258 0.998 RESID 6 (K): H 8.391 8.391 8.624 -0.233 RESID 7 (T): HA 4.325 4.325 4.686 -0.361 RESID 7 (T): CA 63.394 63.394 61.146 2.248 RESID 7 (T): CB 69.625 69.625 71.551 -1.926 RESID 7 (T): H 8.378 8.378 8.063 0.315 RESID 8 (V): HA 5.177 5.177 4.027 1.149 RESID 8 (V): CA 61.341 61.341 63.170 -1.829 RESID 8 (V): CB 34.907 34.907 31.648 3.259 RESID 8 (V): H 8.160 8.160 8.605 -0.445 RESID 9 (I): HA 4.512 4.512 4.369 0.143 RESID 9 (I): CA 60.353 60.353 59.678 0.675 RESID 9 (I): CB 40.270 40.270 38.552 1.718 RESID 9 (I): H 9.317 9.317 8.437 0.880 RESID 10 (K): HA 5.603 5.603 5.046 0.557 RESID 10 (K): CA 54.527 54.527 54.805 -0.278 RESID 10 (K): CB 37.068 37.068 36.472 0.596 RESID 10 (K): H 8.585 8.585 8.140 0.445 RESID 11 (N): HA 4.827 4.827 4.816 0.011 RESID 11 (N): CA 51.781 51.781 52.446 -0.665 RESID 11 (N): CB 37.655 37.655 39.543 -1.888 RESID 11 (N): H 8.480 8.480 8.066 0.414 RESID 12 (E): HA 4.097 4.097 4.155 -0.058 RESID 12 (E): CA 60.285 60.285 58.874 1.411 RESID 12 (E): CB 29.696 29.696 29.248 0.448 RESID 12 (E): H 8.954 8.954 8.810 0.144 RESID 13 (T): HA 4.349 4.349 4.366 -0.017 RESID 13 (T): CA 61.505 61.505 62.999 -1.494 RESID 13 (T): CB 69.555 69.555 69.630 -0.076 RESID 13 (T): H 7.458 7.458 8.149 -0.691 RESID 14 (G): CA 46.221 46.221 45.006 1.215 RESID 14 (G): H 7.697 7.697 8.115 -0.418 RESID 15 (T): HA 4.224 4.224 4.064 0.160 RESID 15 (T): CA 63.060 63.060 65.026 -1.966 RESID 15 (T): CB 70.027 70.027 69.374 0.654 RESID 15 (T): H 8.184 8.184 7.683 0.501 RESID 16 (I): HA 5.043 5.043 5.157 -0.114 RESID 16 (I): CA 61.327 61.327 59.590 1.737 RESID 16 (I): CB 41.857 41.857 42.254 -0.397 RESID 16 (I): H 7.896 7.896 8.150 -0.254 RESID 17 (S): HA 5.620 5.620 5.251 0.369 RESID 17 (S): CA 56.386 56.386 58.136 -1.750 RESID 17 (S): CB 66.695 66.695 65.700 0.995 RESID 17 (S): H 9.189 9.189 8.302 0.887 RESID 18 (I): HA 5.915 5.915 5.206 0.709 RESID 18 (I): CA 59.398 59.398 59.365 0.033 RESID 18 (I): CB 40.734 40.734 42.437 -1.703 RESID 18 (I): H 9.456 9.456 8.752 0.704 RESID 19 (S): HA 5.696 5.696 4.413 1.283 RESID 19 (S): CA 56.332 56.332 57.380 -1.048 RESID 19 (S): CB 65.676 65.676 65.141 0.535 RESID 19 (S): H 9.407 9.407 8.701 0.706 RESID 20 (Q): HA 2.930 2.930 2.074 0.856 RESID 20 (Q): CA 58.384 58.384 56.041 2.343 RESID 20 (Q): CB 29.037 29.037 28.146 0.891 RESID 20 (Q): H 8.378 8.378 8.019 0.359 RESID 21 (L): HA 4.521 4.521 4.339 0.182 RESID 21 (L): CA 56.288 56.288 55.062 1.226 RESID 21 (L): CB 42.822 42.822 43.269 -0.447 RESID 21 (L): H 8.653 8.653 8.529 0.124 RESID 22 (N): HA 4.484 4.484 4.748 -0.264 RESID 22 (N): CA 52.416 52.416 52.843 -0.427 RESID 22 (N): CB 39.386 39.386 39.604 -0.218 RESID 22 (N): H 8.300 8.300 8.098 0.202 RESID 23 (K): HA 3.998 3.998 4.053 -0.055 RESID 23 (K): CA 60.115 60.115 60.351 -0.236 RESID 23 (K): CB 32.364 32.364 31.066 1.298 RESID 24 (N): HA 5.214 5.214 4.768 0.446 RESID 24 (N): CA 54.183 54.183 54.106 0.077 RESID 24 (N): CB 40.607 40.607 39.190 1.417 RESID 24 (N): H 8.401 8.401 8.158 0.243 RESID 25 (V): HA 4.889 4.889 4.341 0.548 RESID 25 (V): CA 62.557 62.557 61.487 1.070 RESID 25 (V): CB 33.866 33.866 30.540 3.326 RESID 25 (V): H 7.683 7.683 7.067 0.616 RESID 26 (W): HA 5.391 5.391 5.348 0.043 RESID 26 (W): CA 55.442 55.442 55.709 -0.267 RESID 26 (W): CB 31.048 31.048 34.227 -3.179 RESID 26 (W): H 9.543 9.543 9.213 0.330 RESID 27 (V): HA 4.849 4.849 4.602 0.247 RESID 27 (V): CA 61.778 61.778 61.503 0.275 RESID 27 (V): CB 34.214 34.214 33.173 1.041 RESID 27 (V): H 9.990 9.990 8.747 1.243 RESID 28 (H): HA 5.792 5.792 5.533 0.259 RESID 28 (H): CA 53.735 53.735 53.713 0.022 RESID 28 (H): CB 32.822 32.822 31.738 1.084 RESID 28 (H): H 8.539 8.539 8.698 -0.159 RESID 29 (T): HA 6.150 6.150 4.931 1.219 RESID 29 (T): CA 61.191 61.191 61.309 -0.118 RESID 29 (T): CB 72.886 72.886 70.986 1.900 RESID 29 (T): H 9.426 9.426 8.812 0.614 RESID 30 (E): HA 6.002 6.002 5.620 0.382 RESID 30 (E): CA 54.716 54.716 53.551 1.165 RESID 30 (E): H 8.932 8.932 8.354 0.578 RESID 31 (L): HA 4.670 4.670 5.025 -0.355 RESID 31 (L): CA 53.856 53.856 53.659 0.197 RESID 31 (L): CB 42.507 42.507 45.572 -3.065 RESID 31 (L): H 8.724 8.724 7.975 0.749 RESID 32 (G): CA 42.653 42.653 44.468 -1.815 RESID 32 (G): H 8.197 8.197 7.796 0.401 RESID 33 (S): HA 4.927 4.927 4.714 0.213 RESID 33 (S): CA 56.653 56.653 57.227 -0.574 RESID 33 (S): CB 63.986 63.986 66.545 -2.559 RESID 33 (S): H 7.519 7.519 7.462 0.057 RESID 34 (F): HA 4.730 4.730 4.539 0.191 RESID 34 (F): CA 57.640 57.640 58.009 -0.369 RESID 34 (F): CB 41.378 41.378 40.144 1.234 RESID 34 (F): H 8.754 8.754 8.176 0.578 RESID 35 (N): HA 4.270 4.270 4.412 -0.142 RESID 35 (N): CA 53.816 53.816 53.699 0.117 RESID 35 (N): CB 37.514 37.514 37.565 -0.051 RESID 36 (G): CA 45.483 45.483 45.200 0.283 RESID 36 (G): H 8.494 8.494 8.404 0.090 RESID 37 (E): HA 4.624 4.624 4.407 0.217 RESID 37 (E): CA 54.568 54.568 55.045 -0.477 RESID 37 (E): CB 32.392 32.392 32.410 -0.018 RESID 37 (E): H 7.754 7.754 7.229 0.525 RESID 38 (A): HA 4.914 4.914 4.112 0.802 RESID 38 (A): CA 51.302 51.302 53.234 -1.932 RESID 38 (A): CB 19.199 19.199 19.546 -0.347 RESID 38 (A): H 8.453 8.453 8.536 -0.083 RESID 39 (V): HA 4.789 4.789 4.597 0.192 RESID 39 (V): CA 58.905 58.905 58.476 0.429 RESID 39 (V): CB 34.860 34.860 35.767 -0.907 RESID 39 (V): H 8.447 8.447 7.846 0.601 RESID 40 (P): HA 5.799 5.799 5.321 0.478 RESID 40 (P): CA 62.313 62.313 62.908 -0.595 RESID 40 (P): CB 32.383 32.383 32.827 -0.444 RESID 41 (S): HA 4.786 4.786 4.761 0.025 RESID 41 (S): CA 57.995 57.995 56.363 1.632 RESID 41 (S): CB 65.219 65.219 64.138 1.081 RESID 41 (S): H 9.150 9.150 8.905 0.245 RESID 42 (N): HA 6.324 6.324 4.519 1.805 RESID 42 (N): CA 51.229 51.229 54.205 -2.976 RESID 42 (N): CB 42.875 42.875 39.004 3.871 RESID 42 (N): H 8.497 8.497 8.400 0.097 RESID 43 (G): CA 44.119 44.119 44.883 -0.764 RESID 43 (G): H 8.680 8.680 7.844 0.836 RESID 44 (L): HA 5.738 5.738 5.030 0.708 RESID 44 (L): CA 53.088 53.088 55.518 -2.430 RESID 44 (L): CB 49.706 49.706 47.454 2.252 RESID 44 (L): H 9.087 9.087 7.976 1.111 RESID 45 (V): HA 4.574 4.574 5.144 -0.570 RESID 45 (V): CA 62.195 62.195 60.727 1.468 RESID 45 (V): CB 34.244 34.244 35.668 -1.424 RESID 45 (V): H 10.055 10.055 9.013 1.042 RESID 46 (L): HA 5.150 5.150 5.062 0.088 RESID 46 (L): CA 52.895 52.895 53.242 -0.347 RESID 46 (L): CB 42.210 42.210 43.537 -1.327 RESID 46 (L): H 9.551 9.551 8.759 0.792 RESID 47 (N): HA 4.692 4.692 4.561 0.131 RESID 47 (N): CA 52.184 52.184 50.816 1.368 RESID 47 (N): CB 37.987 37.987 37.912 0.075 RESID 47 (N): H 8.851 8.851 8.226 0.625 RESID 48 (T): HA 5.213 5.213 4.359 0.854 RESID 48 (T): CA 60.090 60.090 60.987 -0.897 RESID 48 (T): CB 71.958 71.958 70.513 1.444 RESID 48 (T): H 7.355 7.355 7.571 -0.216 RESID 49 (S): HA 4.309 4.309 4.673 -0.364 RESID 49 (S): CA 60.304 60.304 57.599 2.705 RESID 49 (S): CB 62.910 62.910 62.257 0.653 RESID 50 (K): HA 4.717 4.717 4.493 0.224 RESID 50 (K): CA 54.915 54.915 55.746 -0.831 RESID 50 (K): CB 33.337 33.337 33.839 -0.502 RESID 50 (K): H 8.146 8.146 7.414 0.732 RESID 51 (G): CA 44.595 44.595 44.457 0.138 RESID 51 (G): H 7.324 7.324 7.678 -0.354 RESID 52 (L): HA 5.201 5.201 4.574 0.627 RESID 52 (L): CA 53.686 53.686 55.278 -1.592 RESID 52 (L): CB 44.123 44.123 42.894 1.229 RESID 52 (L): H 9.021 9.021 8.072 0.949 RESID 53 (V): HA 4.881 4.881 4.579 0.302 RESID 53 (V): CA 59.764 59.764 60.845 -1.081 RESID 53 (V): CB 34.605 34.605 35.786 -1.181 RESID 53 (V): H 8.604 8.604 7.740 0.864 RESID 54 (L): HA 5.663 5.663 5.089 0.574 RESID 54 (L): CA 52.640 52.640 53.241 -0.601 RESID 54 (L): CB 43.750 43.750 44.315 -0.565 RESID 54 (L): H 8.580 8.580 8.991 -0.411 RESID 55 (V): HA 4.390 4.390 3.928 0.462 RESID 55 (V): CA 64.123 64.123 64.091 0.032 RESID 55 (V): CB 31.141 31.141 31.527 -0.386 RESID 55 (V): H 9.383 9.383 8.817 0.566 RESID 56 (D): HA 4.671 4.671 4.640 0.031 RESID 56 (D): CA 58.477 58.477 52.987 5.490 RESID 56 (D): CB 41.676 41.676 42.233 -0.556 RESID 56 (D): H 9.295 9.295 7.682 1.613 RESID 57 (S): HA 4.403 4.403 4.438 -0.035 RESID 57 (S): CA 55.002 55.002 59.273 -4.271 RESID 57 (S): CB 65.986 65.986 63.787 2.199 RESID 57 (S): H 8.292 8.292 8.288 0.004 RESID 58 (S): HA 4.451 4.451 4.852 -0.401 RESID 58 (S): CA 57.535 57.535 57.634 -0.099 RESID 58 (S): CB 64.055 64.055 64.725 -0.670 RESID 58 (S): H 7.694 7.694 8.053 -0.359 RESID 59 (W): HA 4.256 4.256 4.832 -0.576 RESID 59 (W): CA 58.455 58.455 59.878 -1.423 RESID 59 (W): CB 31.091 31.091 30.521 0.570 RESID 59 (W): H 7.501 7.501 8.787 -1.286 RESID 60 (D): HA 4.609 4.609 5.113 -0.504 RESID 60 (D): CA 52.535 52.535 53.690 -1.155 RESID 60 (D): CB 42.808 42.808 44.749 -1.941 RESID 60 (D): H 7.353 7.353 7.654 -0.301 RESID 61 (D): HA 4.589 4.589 4.259 0.330 RESID 61 (D): CA 59.208 59.208 57.649 1.559 RESID 61 (D): CB 42.248 42.248 40.906 1.342 RESID 61 (D): H 8.815 8.815 8.551 0.264 RESID 62 (K): HA 4.097 4.097 4.146 -0.049 RESID 62 (K): CA 60.055 60.055 58.277 1.778 RESID 62 (K): CB 32.142 32.142 32.420 -0.278 RESID 62 (K): H 8.207 8.207 8.195 0.012 RESID 63 (L): HA 4.212 4.212 4.260 -0.048 RESID 63 (L): CA 57.786 57.786 57.548 0.238 RESID 63 (L): CB 43.917 43.917 42.408 1.509 RESID 63 (L): H 9.540 9.540 7.906 1.634 RESID 64 (T): HA 4.240 4.240 3.939 0.301 RESID 64 (T): CA 67.679 67.679 66.018 1.661 RESID 64 (T): CB 68.510 68.510 68.518 -0.008 RESID 64 (T): H 7.694 7.694 8.406 -0.712 RESID 65 (K): HA 3.685 3.685 3.953 -0.268 RESID 65 (K): CA 61.029 61.029 59.914 1.115 RESID 65 (K): CB 32.490 32.490 32.279 0.211 RESID 65 (K): H 8.611 8.611 7.690 0.921 RESID 66 (E): HA 4.056 4.056 4.209 -0.153 RESID 66 (E): CA 59.828 59.828 57.477 2.351 RESID 66 (E): CB 29.380 29.380 29.948 -0.568 RESID 66 (E): H 7.582 7.582 7.831 -0.249 RESID 67 (L): HA 4.041 4.041 4.278 -0.237 RESID 67 (L): CA 58.644 58.644 56.749 1.895 RESID 67 (L): CB 41.629 41.629 43.185 -1.556 RESID 67 (L): H 8.488 8.488 7.505 0.983 RESID 68 (I): HA 3.440 3.440 3.595 -0.155 RESID 68 (I): CA 65.421 65.421 65.234 0.187 RESID 68 (I): CB 37.573 37.573 37.693 -0.119 RESID 68 (I): H 8.301 8.301 8.588 -0.287 RESID 69 (E): HA 4.051 4.051 4.156 -0.105 RESID 69 (E): H 8.322 8.322 7.793 0.529 RESID 70 (M): HA 4.058 4.058 4.244 -0.186 RESID 70 (M): CA 59.758 59.758 58.009 1.749 RESID 70 (M): CB 33.781 33.781 33.610 0.171 RESID 70 (M): H 8.430 8.430 7.318 1.112 RESID 71 (V): HA 4.015 4.015 3.727 0.288 RESID 71 (V): CA 65.416 65.416 65.964 -0.548 RESID 71 (V): CB 30.979 30.979 31.511 -0.532 RESID 71 (V): H 8.478 8.478 7.260 1.218 RESID 72 (E): HA 4.522 4.522 4.559 -0.037 RESID 72 (E): CA 60.104 60.104 56.335 3.769 RESID 72 (E): CB 28.779 28.779 28.154 0.625 RESID 72 (E): H 8.827 8.827 7.707 1.120 RESID 73 (K): HA 4.115 4.115 4.384 -0.269 RESID 73 (K): CA 58.927 58.927 57.178 1.750 RESID 73 (K): CB 32.395 32.395 34.272 -1.877 RESID 73 (K): H 7.682 7.682 7.847 -0.165 RESID 74 (K): HA 3.933 3.933 4.253 -0.320 RESID 74 (K): CA 58.415 58.415 57.626 0.789 RESID 74 (K): CB 31.427 31.427 32.411 -0.984 RESID 75 (F): HA 4.454 4.454 4.500 -0.046 RESID 75 (F): CA 58.593 58.593 56.701 1.892 RESID 75 (F): CB 39.159 39.159 38.389 0.770 RESID 75 (F): H 8.154 8.154 7.274 0.880 RESID 76 (Q): HA 3.974 3.974 3.928 0.046 RESID 76 (Q): CA 56.453 56.453 56.658 -0.205 RESID 76 (Q): CB 25.875 25.875 26.065 -0.190 RESID 76 (Q): H 7.800 7.800 8.264 -0.464 RESID 77 (K): HA 4.595 4.595 4.523 0.072 RESID 77 (K): CA 54.703 54.703 54.347 0.356 RESID 77 (K): CB 37.541 37.541 36.627 0.914 RESID 77 (K): H 7.535 7.535 8.162 -0.627 RESID 78 (R): HA 4.537 4.537 4.635 -0.098 RESID 78 (R): CA 54.332 54.332 54.296 0.036 RESID 78 (R): CB 31.710 31.710 31.866 -0.156 RESID 78 (R): H 8.130 8.130 8.324 -0.194 RESID 79 (V): HA 4.576 4.576 4.272 0.304 RESID 79 (V): CA 62.193 62.193 62.474 -0.281 RESID 79 (V): CB 31.410 31.410 31.747 -0.337 RESID 79 (V): H 10.202 10.202 9.235 0.967 RESID 80 (T): HA 4.620 4.620 4.473 0.147 RESID 80 (T): CA 62.470 62.470 60.663 1.807 RESID 80 (T): CB 69.248 69.248 70.453 -1.205 RESID 80 (T): H 9.041 9.041 8.259 0.782 RESID 81 (D): HA 5.798 5.798 5.042 0.756 RESID 81 (D): CA 53.264 53.264 54.373 -1.109 RESID 81 (D): CB 47.722 47.722 44.406 3.316 RESID 81 (D): H 7.238 7.238 7.585 -0.347 RESID 82 (V): HA 5.561 5.561 4.802 0.759 RESID 82 (V): CA 59.421 59.421 61.103 -1.682 RESID 82 (V): CB 36.410 36.410 34.423 1.987 RESID 82 (V): H 9.434 9.434 8.936 0.498 RESID 83 (I): HA 4.500 4.500 4.149 0.351 RESID 83 (I): CA 61.020 61.020 61.846 -0.826 RESID 83 (I): CB 40.807 40.807 37.887 2.920 RESID 83 (I): H 8.861 8.861 8.931 -0.070 RESID 84 (I): HA 5.056 5.056 4.403 0.653 RESID 84 (I): CA 58.350 58.350 58.748 -0.398 RESID 84 (I): CB 37.697 37.697 37.329 0.368 RESID 84 (I): H 8.597 8.597 8.760 -0.163 RESID 85 (T): HA 4.411 4.411 4.212 0.199 RESID 85 (T): CA 64.165 64.165 63.552 0.613 RESID 85 (T): CB 70.032 70.032 70.008 0.024 RESID 85 (T): H 11.087 11.087 8.555 2.532 RESID 86 (H): HA 4.750 4.750 5.235 -0.485 RESID 86 (H): CA 58.114 58.114 53.061 5.053 RESID 86 (H): CB 28.153 28.153 32.079 -3.926 RESID 86 (H): H 7.150 7.150 6.924 0.226 RESID 87 (A): HA 4.341 4.341 4.404 -0.063 RESID 87 (A): CA 51.532 51.532 51.031 0.501 RESID 87 (A): CB 17.393 17.393 18.885 -1.492 RESID 87 (A): H 8.764 8.764 8.327 0.437 RESID 88 (H): HA 5.402 5.402 4.665 0.737 RESID 88 (H): CA 52.580 52.580 55.127 -2.547 RESID 88 (H): CB 35.447 35.447 34.328 1.119 RESID 88 (H): H 6.264 6.264 7.861 -1.597 RESID 89 (A): HA 3.649 3.649 4.169 -0.520 RESID 89 (A): CA 55.973 55.973 55.555 0.418 RESID 89 (A): CB 19.881 19.881 19.212 0.669 RESID 89 (A): H 8.945 8.945 8.909 0.036 RESID 90 (D): HA 2.403 2.403 4.025 -1.622 RESID 90 (D): CA 56.569 56.569 54.016 2.553 RESID 90 (D): CB 36.149 36.149 39.546 -3.397 RESID 90 (D): H 8.199 8.199 8.301 -0.102 RESID 91 (R): HA 3.885 3.885 4.384 -0.499 RESID 91 (R): CA 54.637 54.637 56.339 -1.702 RESID 91 (R): H 6.732 6.732 7.842 -1.110 RESID 92 (I): HA 3.953 3.953 4.608 -0.655 RESID 92 (I): CA 60.877 60.877 59.581 1.296 RESID 92 (I): CB 42.620 42.620 36.858 5.762 RESID 92 (I): H 7.824 7.824 8.348 -0.524 RESID 93 (G): CA 47.287 47.287 47.614 -0.327 RESID 93 (G): H 8.442 8.442 7.851 0.591 RESID 94 (G): CA 44.545 44.545 43.616 0.929 RESID 94 (G): H 7.261 7.261 7.880 -0.619 RESID 95 (I): HA 3.935 3.935 3.678 0.257 RESID 95 (I): CA 63.878 63.878 64.488 -0.610 RESID 95 (I): CB 38.268 38.268 38.517 -0.249 RESID 95 (I): H 8.182 8.182 8.195 -0.013 RESID 96 (K): HA 3.952 3.952 4.063 -0.111 RESID 96 (K): CA 61.362 61.362 59.421 1.941 RESID 96 (K): CB 31.499 31.499 31.738 -0.239 RESID 96 (K): H 9.288 9.288 8.529 0.759 RESID 97 (T): HA 3.855 3.855 3.978 -0.123 RESID 97 (T): CA 67.432 67.432 66.124 1.308 RESID 97 (T): CB 68.034 68.034 68.468 -0.434 RESID 97 (T): H 7.923 7.923 7.477 0.446 RESID 98 (L): HA 3.810 3.810 3.970 -0.160 RESID 98 (L): CA 58.135 58.135 57.686 0.449 RESID 98 (L): CB 39.332 39.332 41.431 -2.099 RESID 98 (L): H 7.697 7.697 8.275 -0.578 RESID 99 (K): HA 4.114 4.114 4.357 -0.243 RESID 99 (K): CA 59.620 59.620 56.400 3.220 RESID 99 (K): CB 31.762 31.762 31.799 -0.037 RESID 99 (K): H 8.292 8.292 7.506 0.786 RESID 100 (E): HA 4.101 4.101 4.415 -0.314 RESID 100 (E): CA 59.229 59.229 57.425 1.804 RESID 100 (E): CB 29.644 29.644 31.611 -1.967 RESID 100 (E): H 8.499 8.499 7.986 0.513 RESID 101 (R): HA 4.427 4.427 4.540 -0.113 RESID 101 (R): CA 55.717 55.717 55.531 0.186 RESID 101 (R): CB 31.584 31.584 30.533 1.051 RESID 101 (R): H 7.511 7.511 7.711 -0.200 RESID 102 (G): CA 46.395 46.395 44.939 1.456 RESID 102 (G): H 7.886 7.886 8.184 -0.298 RESID 103 (I): HA 3.601 3.601 4.146 -0.545 RESID 103 (I): CA 61.475 61.475 60.596 0.879 RESID 103 (I): CB 38.442 38.442 38.908 -0.466 RESID 103 (I): H 8.115 8.115 7.732 0.383 RESID 104 (K): HA 3.994 3.994 4.526 -0.532 RESID 104 (K): CA 57.243 57.243 54.214 3.029 RESID 104 (K): CB 33.070 33.070 33.843 -0.773 RESID 104 (K): H 7.444 7.444 7.842 -0.398 RESID 105 (A): HA 4.942 4.942 4.643 0.299 RESID 105 (A): CA 49.317 49.317 50.280 -0.963 RESID 105 (A): CB 17.978 17.978 18.927 -0.949 RESID 105 (A): H 8.639 8.639 8.683 -0.044 RESID 106 (H): HA 5.102 5.102 4.435 0.667 RESID 106 (H): CA 56.152 56.152 57.404 -1.252 RESID 106 (H): CB 29.570 29.570 30.371 -0.801 RESID 106 (H): H 9.346 9.346 7.949 1.397 RESID 107 (S): HA 4.987 4.987 4.721 0.266 RESID 107 (S): CA 58.507 58.507 57.730 0.777 RESID 107 (S): CB 67.160 67.160 65.284 1.876 RESID 107 (S): H 8.509 8.509 8.392 0.117 RESID 108 (T): HA 4.901 4.901 4.565 0.336 RESID 108 (T): CA 61.886 61.886 60.905 0.981 RESID 108 (T): CB 70.413 70.413 70.472 -0.059 RESID 108 (T): H 10.128 10.128 8.138 1.990 RESID 109 (A): HA 4.157 4.157 4.004 0.153 RESID 109 (A): CA 55.979 55.979 55.495 0.484 RESID 109 (A): CB 17.745 17.745 18.229 -0.484 RESID 109 (A): H 9.041 9.041 8.799 0.242 RESID 110 (L): HA 4.234 4.234 4.016 0.218 RESID 110 (L): CA 57.791 57.791 56.917 0.874 RESID 110 (L): CB 40.935 40.935 40.726 0.209 RESID 110 (L): H 8.208 8.208 7.995 0.213 RESID 111 (T): HA 4.068 4.068 4.153 -0.085 RESID 111 (T): CA 66.403 66.403 66.989 -0.586 RESID 111 (T): CB 67.638 67.638 68.632 -0.994 RESID 111 (T): H 8.137 8.137 7.504 0.633 RESID 112 (A): HA 3.849 3.849 4.155 -0.306 RESID 112 (A): CA 55.888 55.888 54.625 1.263 RESID 112 (A): CB 17.294 17.294 18.071 -0.777 RESID 112 (A): H 7.444 7.444 7.714 -0.270 RESID 113 (E): HA 4.088 4.088 4.062 0.026 RESID 113 (E): CA 59.386 59.386 59.507 -0.121 RESID 113 (E): CB 29.692 29.692 29.424 0.268 RESID 113 (E): H 7.997 7.997 7.442 0.555 RESID 114 (L): HA 4.086 4.086 4.176 -0.090 RESID 114 (L): CA 57.653 57.653 56.262 1.391 RESID 114 (L): CB 41.014 41.014 42.006 -0.992 RESID 114 (L): H 8.540 8.540 7.439 1.101 RESID 115 (A): HA 4.095 4.095 4.045 0.050 RESID 115 (A): CA 56.243 56.243 55.437 0.806 RESID 115 (A): CB 18.388 18.388 18.171 0.217 RESID 115 (A): H 8.820 8.820 7.469 1.351 RESID 116 (K): HA 4.372 4.372 4.068 0.304 RESID 116 (K): CA 59.279 59.279 58.707 0.572 RESID 116 (K): CB 32.241 32.241 31.796 0.445 RESID 116 (K): H 7.623 7.623 7.781 -0.158 RESID 117 (K): CB 32.613 32.613 32.219 0.394 RESID 117 (K): H 8.085 8.085 7.734 0.351 RESID 118 (N): HA 4.912 4.912 4.744 0.168 RESID 118 (N): CA 53.232 53.232 54.331 -1.099 RESID 118 (N): CB 39.311 39.311 40.684 -1.373 RESID 118 (N): H 8.077 8.077 8.219 -0.142 RESID 119 (G): CA 45.904 45.904 44.741 1.163 RESID 119 (G): H 7.781 7.781 7.913 -0.132 RESID 120 (Y): HA 4.833 4.833 4.336 0.497 RESID 120 (Y): CA 57.608 57.608 58.967 -1.359 RESID 120 (Y): CB 40.496 40.496 38.869 1.627 RESID 120 (Y): H 8.299 8.299 7.271 1.028 RESID 121 (E): HA 4.155 4.155 4.350 -0.195 RESID 121 (E): CA 57.018 57.018 56.654 0.364 RESID 121 (E): CB 30.259 30.259 30.430 -0.171 RESID 121 (E): H 8.003 8.003 8.926 -0.923 RESID 122 (E): HA 4.397 4.397 4.180 0.217 RESID 122 (E): CA 55.238 55.238 56.218 -0.980 RESID 122 (E): CB 31.703 31.703 29.722 1.981 RESID 122 (E): H 8.268 8.268 8.230 0.038 RESID 123 (P): HA 4.756 4.756 4.459 0.297 RESID 123 (P): CA 61.664 61.664 62.506 -0.842 RESID 123 (P): CB 30.926 30.926 32.466 -1.540 RESID 124 (L): HA 4.005 4.005 4.030 -0.025 RESID 124 (L): CA 57.828 57.828 56.554 1.274 RESID 124 (L): CB 44.024 44.024 41.813 2.211 RESID 124 (L): H 8.829 8.829 8.337 0.492 RESID 125 (G): CA 47.138 47.138 45.556 1.581 RESID 125 (G): H 7.413 7.413 8.186 -0.773 RESID 126 (D): HA 4.473 4.473 4.776 -0.303 RESID 126 (D): CA 54.331 54.331 54.208 0.123 RESID 126 (D): CB 40.297 40.297 42.316 -2.019 RESID 126 (D): H 9.772 9.772 8.227 1.545 RESID 127 (L): HA 4.411 4.411 4.663 -0.252 RESID 127 (L): CA 54.710 54.710 52.987 1.723 RESID 127 (L): CB 41.142 41.142 45.786 -4.644 RESID 127 (L): H 8.521 8.521 7.705 0.816 RESID 128 (Q): HA 4.537 4.537 4.673 -0.136 RESID 128 (Q): CA 54.371 54.371 55.433 -1.062 RESID 128 (Q): CB 29.681 29.681 30.072 -0.391 RESID 128 (Q): H 7.960 7.960 8.297 -0.337 RESID 129 (T): HA 4.434 4.434 4.066 0.368 RESID 129 (T): CA 68.716 68.716 65.762 2.954 RESID 129 (T): CB 67.501 67.501 68.595 -1.094 RESID 129 (T): H 8.444 8.444 8.384 0.060 RESID 130 (V): HA 5.152 5.152 4.509 0.643 RESID 130 (V): CA 62.024 62.024 60.568 1.456 RESID 130 (V): CB 34.541 34.541 35.438 -0.897 RESID 130 (V): H 7.549 7.549 7.484 0.065 RESID 131 (T): HA 4.720 4.720 4.531 0.189 RESID 131 (T): CA 62.271 62.271 61.422 0.849 RESID 131 (T): CB 71.331 71.331 71.109 0.222 RESID 131 (T): H 8.691 8.691 8.550 0.141 RESID 132 (N): HA 5.409 5.409 4.850 0.559 RESID 132 (N): CA 53.605 53.605 53.843 -0.238 RESID 132 (N): CB 40.850 40.850 38.236 2.615 RESID 132 (N): H 9.008 9.008 8.646 0.362 RESID 133 (L): HA 4.521 4.521 4.340 0.181 RESID 133 (L): CA 53.672 53.672 54.328 -0.656 RESID 133 (L): CB 45.607 45.607 42.681 2.926 RESID 133 (L): H 9.245 9.245 7.935 1.310 RESID 134 (K): HA 4.817 4.817 4.517 0.300 RESID 134 (K): CA 55.520 55.520 55.574 -0.054 RESID 134 (K): CB 34.943 34.943 34.458 0.485 RESID 134 (K): H 8.057 8.057 7.800 0.257 RESID 135 (F): HA 4.830 4.830 4.714 0.116 RESID 135 (F): CA 55.512 55.512 56.731 -1.219 RESID 135 (F): CB 41.064 41.064 39.384 1.680 RESID 135 (F): H 8.730 8.730 8.016 0.714 RESID 136 (G): CA 47.668 47.668 46.765 0.903 RESID 136 (G): H 8.873 8.873 8.879 -0.006 RESID 137 (N): HA 4.731 4.731 4.914 -0.183 RESID 137 (N): CA 53.394 53.394 52.514 0.880 RESID 137 (N): CB 38.485 38.485 38.735 -0.250 RESID 138 (M): HA 5.130 5.130 4.812 0.318 RESID 138 (M): CA 55.040 55.040 54.413 0.627 RESID 138 (M): CB 34.025 34.025 37.092 -3.067 RESID 138 (M): H 8.306 8.306 7.367 0.939 RESID 139 (K): HA 4.787 4.787 4.652 0.135 RESID 139 (K): CA 55.971 55.971 55.193 0.778 RESID 139 (K): CB 34.958 34.958 33.618 1.340 RESID 139 (K): H 7.939 7.939 8.369 -0.430 RESID 140 (V): HA 4.675 4.675 4.826 -0.151 RESID 140 (V): CA 61.263 61.263 60.026 1.237 RESID 140 (V): CB 36.626 36.626 36.038 0.588 RESID 140 (V): H 8.674 8.674 8.693 -0.019 RESID 141 (E): HA 5.821 5.821 5.098 0.723 RESID 141 (E): CA 54.295 54.295 55.608 -1.313 RESID 141 (E): CB 34.236 34.236 33.493 0.743 RESID 141 (E): H 9.576 9.576 9.214 0.362 RESID 142 (T): HA 5.450 5.450 4.620 0.830 RESID 142 (T): CA 60.561 60.561 62.153 -1.592 RESID 142 (T): CB 68.968 68.968 69.827 -0.859 RESID 142 (T): H 9.592 9.592 8.404 1.188 RESID 143 (F): HA 6.000 6.000 4.804 1.196 RESID 143 (F): CA 54.743 54.743 58.329 -3.586 RESID 143 (F): CB 42.998 42.998 42.524 0.474 RESID 144 (Y): HA 5.283 5.283 4.904 0.379 RESID 144 (Y): CA 53.337 53.337 53.547 -0.210 RESID 144 (Y): CB 38.585 38.585 39.461 -0.876 RESID 144 (Y): H 8.788 8.788 7.634 1.154 RESID 145 (P): HA 3.729 3.729 4.137 -0.408 RESID 145 (P): CA 62.473 62.473 63.435 -0.962 RESID 145 (P): CB 32.527 32.527 32.647 -0.119 RESID 146 (G): CA 43.399 43.399 44.163 -0.764 RESID 147 (K): HA 4.061 4.061 4.229 -0.168 RESID 147 (K): CA 56.102 56.102 55.995 0.107 RESID 147 (K): CB 34.099 34.099 32.173 1.926 RESID 147 (K): H 7.881 7.881 8.068 -0.187 RESID 148 (G): CA 47.594 47.594 45.712 1.882 RESID 148 (G): H 7.956 7.956 7.845 0.111 RESID 149 (H): HA 3.122 3.122 3.933 -0.811 RESID 149 (H): CA 58.862 58.862 57.717 1.145 RESID 149 (H): CB 27.259 27.259 30.236 -2.977 RESID 149 (H): H 6.821 6.821 7.892 -1.071 RESID 150 (T): HA 4.674 4.674 4.634 0.040 RESID 150 (T): CA 59.460 59.460 59.361 0.099 RESID 150 (T): CB 73.184 73.184 71.718 1.466 RESID 150 (T): H 7.367 7.367 6.998 0.369 RESID 151 (E): HA 3.532 3.532 3.917 -0.385 RESID 151 (E): CA 58.200 58.200 59.215 -1.015 RESID 151 (E): CB 30.725 30.725 29.835 0.890 RESID 151 (E): H 9.712 9.712 9.024 0.688 RESID 152 (D): HA 4.497 4.497 4.813 -0.316 RESID 152 (D): CA 53.742 53.742 51.684 2.058 RESID 152 (D): CB 41.849 41.849 39.355 2.494 RESID 152 (D): H 9.462 9.462 7.993 1.469 RESID 153 (N): HA 4.769 4.769 4.911 -0.142 RESID 153 (N): CA 54.234 54.234 52.865 1.369 RESID 153 (N): CB 39.357 39.357 40.838 -1.481 RESID 153 (N): H 6.492 6.492 7.678 -1.186 RESID 154 (I): HA 5.415 5.415 4.579 0.836 RESID 154 (I): CA 59.877 59.877 59.595 0.282 RESID 154 (I): CB 42.210 42.210 42.086 0.124 RESID 154 (I): H 8.511 8.511 8.073 0.438 RESID 155 (V): HA 5.157 5.157 4.622 0.535 RESID 155 (V): CA 58.866 58.866 59.162 -0.296 RESID 155 (V): CB 33.792 33.792 34.280 -0.488 RESID 155 (V): H 9.101 9.101 8.519 0.582 RESID 156 (V): HA 5.124 5.124 4.267 0.857 RESID 156 (V): CA 60.974 60.974 62.360 -1.386 RESID 156 (V): CB 34.934 34.934 33.099 1.835 RESID 156 (V): H 8.085 8.085 7.933 0.152 RESID 157 (W): HA 5.583 5.583 5.003 0.580 RESID 157 (W): CA 54.349 54.349 55.115 -0.766 RESID 157 (W): CB 34.325 34.325 34.102 0.223 RESID 157 (W): H 10.217 10.217 9.232 0.985 RESID 158 (L): HA 5.203 5.203 4.796 0.407 RESID 158 (L): CA 50.440 50.440 51.278 -0.838 RESID 158 (L): CB 41.222 41.222 42.931 -1.709 RESID 158 (L): H 8.041 8.041 6.836 1.205 RESID 159 (P): HA 3.721 3.721 4.348 -0.627 RESID 159 (P): CA 64.052 64.052 63.702 0.350 RESID 159 (P): CB 32.708 32.708 30.332 2.376 RESID 160 (Q): HA 3.956 3.956 4.064 -0.108 RESID 160 (Q): CA 57.278 57.278 56.380 0.898 RESID 160 (Q): CB 28.404 28.404 30.658 -2.254 RESID 160 (Q): H 8.853 8.853 8.215 0.638 RESID 161 (Y): HA 4.709 4.709 4.569 0.141 RESID 161 (Y): CA 56.464 56.464 58.217 -1.753 RESID 161 (Y): CB 42.225 42.225 39.348 2.877 RESID 162 (N): HA 3.363 3.363 3.594 -0.231 RESID 162 (N): CA 54.803 54.803 54.087 0.716 RESID 162 (N): CB 35.926 35.926 36.789 -0.863 RESID 162 (N): H 7.555 7.555 7.890 -0.335 RESID 163 (I): HA 4.561 4.561 4.210 0.351 RESID 163 (I): CA 60.430 60.430 60.727 -0.297 RESID 163 (I): CB 41.735 41.735 38.234 3.501 RESID 163 (I): H 6.216 6.216 7.491 -1.275 RESID 164 (L): HA 5.357 5.357 4.985 0.372 RESID 164 (L): CA 52.736 52.736 53.466 -0.730 RESID 164 (L): CB 46.315 46.315 43.731 2.584 RESID 164 (L): H 8.933 8.933 7.999 0.934 RESID 165 (V): HA 4.299 4.299 4.699 -0.400 RESID 165 (V): CA 62.192 62.192 61.021 1.171 RESID 165 (V): CB 30.301 30.301 30.986 -0.685 RESID 165 (V): H 10.434 10.434 9.101 1.333 RESID 166 (G): CA 45.835 45.835 46.081 -0.246 RESID 166 (G): H 8.808 8.808 8.823 -0.015 RESID 167 (G): CA 45.287 45.287 44.983 0.305 RESID 167 (G): H 7.777 7.777 7.725 0.052 RESID 168 (C): HA 4.461 4.461 4.344 0.117 RESID 168 (C): CA 63.031 63.031 60.926 2.105 RESID 168 (C): CB 29.612 29.612 26.158 3.454 RESID 168 (C): H 8.204 8.204 8.595 -0.391 RESID 169 (L): HA 3.972 3.972 4.546 -0.574 RESID 169 (L): CA 56.335 56.335 58.190 -1.855 RESID 169 (L): CB 44.130 44.130 42.452 1.678 RESID 169 (L): H 6.680 6.680 8.024 -1.344 RESID 170 (V): HA 4.419 4.419 4.217 0.202 RESID 170 (V): CA 61.204 61.204 60.986 0.218 RESID 170 (V): CB 34.117 34.117 31.535 2.582 RESID 170 (V): H 7.781 7.781 7.572 0.209 RESID 171 (K): HA 4.781 4.781 4.515 0.266 RESID 171 (K): CA 52.404 52.404 55.438 -3.034 RESID 171 (K): CB 32.301 32.301 34.216 -1.915 RESID 171 (K): H 8.488 8.488 8.544 -0.056 RESID 172 (S): HA 4.594 4.594 4.558 0.036 RESID 172 (S): CA 57.699 57.699 58.238 -0.539 RESID 172 (S): CB 64.263 64.263 64.510 -0.247 RESID 172 (S): H 8.473 8.473 8.896 -0.423 RESID 173 (T): HA 3.100 3.100 3.626 -0.526 RESID 173 (T): CA 64.804 64.804 64.337 0.467 RESID 173 (T): CB 68.111 68.111 68.347 -0.236 RESID 173 (T): H 8.275 8.275 8.794 -0.519 RESID 174 (S): HA 4.345 4.345 4.296 0.049 RESID 174 (S): CA 58.978 58.978 58.736 0.242 RESID 174 (S): CB 63.409 63.409 63.398 0.011 RESID 174 (S): H 7.970 7.970 7.612 0.358 RESID 175 (A): HA 4.539 4.539 4.269 0.270 RESID 175 (A): CA 52.727 52.727 52.965 -0.237 RESID 175 (A): CB 19.661 19.661 20.035 -0.374 RESID 175 (A): H 7.814 7.814 7.376 0.438 RESID 176 (K): HA 4.610 4.610 4.635 -0.025 RESID 176 (K): CA 55.117 55.117 56.259 -1.142 RESID 176 (K): CB 33.117 33.117 33.509 -0.392 RESID 176 (K): H 8.914 8.914 8.584 0.330 RESID 177 (D): HA 4.690 4.690 4.721 -0.031 RESID 177 (D): CA 52.828 52.828 53.373 -0.545 RESID 177 (D): CB 42.912 42.912 41.684 1.228 RESID 177 (D): H 7.867 7.867 7.880 -0.013 RESID 178 (L): HA 4.029 4.029 4.335 -0.306 RESID 178 (L): CA 55.498 55.498 55.737 -0.239 RESID 178 (L): CB 42.242 42.242 42.519 -0.277 RESID 178 (L): H 8.333 8.333 8.427 -0.094 RESID 179 (G): CA 45.294 45.294 44.399 0.895 RESID 179 (G): H 8.715 8.715 7.887 0.828 RESID 180 (N): HA 4.676 4.676 4.661 0.015 RESID 180 (N): CA 53.729 53.729 53.044 0.685 RESID 180 (N): CB 38.246 38.246 39.027 -0.781 RESID 180 (N): H 8.855 8.855 8.453 0.402 RESID 181 (V): HA 4.751 4.751 4.527 0.224 RESID 181 (V): CA 60.486 60.486 62.337 -1.851 RESID 181 (V): CB 31.566 31.566 31.943 -0.377 RESID 181 (V): H 8.524 8.524 8.208 0.316 RESID 182 (A): HA 4.154 4.154 4.117 0.037 RESID 182 (A): CA 55.955 55.955 54.521 1.434 RESID 182 (A): CB 18.480 18.480 18.869 -0.389 RESID 182 (A): H 8.189 8.189 8.088 0.101 RESID 183 (D): HA 4.920 4.920 4.754 0.166 RESID 183 (D): CA 52.898 52.898 53.406 -0.508 RESID 183 (D): CB 41.451 41.451 40.495 0.957 RESID 183 (D): H 8.082 8.082 8.508 -0.426 RESID 184 (A): HA 4.419 4.419 4.445 -0.026 RESID 184 (A): CA 51.222 51.222 50.943 0.279 RESID 184 (A): CB 22.332 22.332 22.101 0.231 RESID 184 (A): H 7.058 7.058 7.195 -0.137 RESID 185 (Y): HA 4.646 4.646 4.807 -0.161 RESID 185 (Y): CA 56.712 56.712 57.467 -0.755 RESID 185 (Y): CB 38.371 38.371 37.647 0.724 RESID 185 (Y): H 8.844 8.844 8.757 0.087 RESID 186 (V): HA 4.120 4.120 3.999 0.121 RESID 186 (V): CA 67.234 67.234 66.067 1.167 RESID 186 (V): CB 31.720 31.720 31.894 -0.174 RESID 186 (V): H 8.626 8.626 8.534 0.092 RESID 187 (N): HA 4.801 4.801 4.621 0.180 RESID 187 (N): CA 55.707 55.707 55.633 0.074 RESID 187 (N): CB 38.024 38.024 38.466 -0.442 RESID 187 (N): H 8.887 8.887 8.683 0.204 RESID 188 (E): HA 4.505 4.505 4.430 0.075 RESID 188 (E): CA 58.127 58.127 57.630 0.497 RESID 188 (E): CB 31.015 31.015 29.850 1.165 RESID 188 (E): H 7.957 7.957 7.626 0.331 RESID 189 (W): HA 4.712 4.712 4.415 0.297 RESID 189 (W): CA 59.561 59.561 61.294 -1.733 RESID 189 (W): CB 30.777 30.777 29.124 1.653 RESID 189 (W): H 8.065 8.065 8.883 -0.818 RESID 190 (S): HA 4.021 4.021 4.074 -0.053 RESID 190 (S): CA 62.020 62.020 62.380 -0.360 RESID 190 (S): CB 62.016 62.016 63.054 -1.038 RESID 190 (S): H 8.468 8.468 8.329 0.139 RESID 191 (T): HA 4.035 4.035 4.182 -0.147 RESID 191 (T): CA 66.332 66.332 65.968 0.364 RESID 191 (T): CB 68.522 68.522 68.570 -0.048 RESID 191 (T): H 7.580 7.580 7.505 0.075 RESID 192 (S): HA 4.247 4.247 4.166 0.081 RESID 192 (S): CA 62.217 62.217 62.136 0.081 RESID 192 (S): CB 62.028 62.028 62.828 -0.799 RESID 192 (S): H 8.616 8.616 8.122 0.494 RESID 193 (I): HA 3.753 3.753 3.761 -0.008 RESID 193 (I): CA 64.397 64.397 64.069 0.328 RESID 193 (I): CB 35.777 35.777 36.694 -0.917 RESID 193 (I): H 8.172 8.172 8.443 -0.271 RESID 194 (E): HA 4.063 4.063 4.015 0.048 RESID 194 (E): CA 60.461 60.461 59.298 1.163 RESID 194 (E): CB 29.036 29.036 29.172 -0.136 RESID 194 (E): H 8.673 8.673 7.880 0.793 RESID 195 (N): HA 4.562 4.562 4.683 -0.121 RESID 195 (N): CA 55.659 55.659 55.230 0.429 RESID 195 (N): CB 37.410 37.410 39.774 -2.364 RESID 195 (N): H 8.692 8.692 7.850 0.842 RESID 196 (V): HA 3.603 3.603 3.640 -0.037 RESID 196 (V): CA 67.544 67.544 65.365 2.179 RESID 196 (V): CB 31.517 31.517 32.202 -0.685 RESID 196 (V): H 7.775 7.775 7.821 -0.046 RESID 197 (L): HA 4.012 4.012 4.512 -0.500 RESID 197 (L): CA 57.450 57.450 56.861 0.589 RESID 197 (L): CB 42.363 42.363 42.011 0.352 RESID 197 (L): H 8.167 8.167 7.863 0.304 RESID 198 (K): HA 3.963 3.963 4.228 -0.265 RESID 198 (K): CA 58.050 58.050 57.071 0.980 RESID 198 (K): CB 33.234 33.234 32.579 0.655 RESID 198 (K): H 8.043 8.043 7.486 0.557 RESID 199 (R): HA 3.622 3.622 3.917 -0.295 RESID 199 (R): CA 58.625 58.625 56.633 1.992 RESID 199 (R): CB 30.507 30.507 28.996 1.511 RESID 199 (R): H 7.119 7.119 7.560 -0.441 RESID 200 (Y): HA 4.439 4.439 4.285 0.154 RESID 200 (Y): CA 54.859 54.859 57.991 -3.132 RESID 200 (Y): CB 36.695 36.695 38.721 -2.026 RESID 200 (Y): H 7.276 7.276 7.215 0.061 RESID 201 (R): HA 4.269 4.269 4.007 0.262 RESID 201 (R): CA 57.139 57.139 57.322 -0.183 RESID 201 (R): CB 30.719 30.719 27.311 3.408 RESID 201 (R): H 7.878 7.878 8.760 -0.882 RESID 202 (N): HA 4.990 4.990 4.956 0.034 RESID 202 (N): CA 52.524 52.524 52.844 -0.320 RESID 202 (N): CB 38.719 38.719 40.401 -1.682 RESID 202 (N): H 8.543 8.543 8.550 -0.007 RESID 203 (I): HA 4.105 4.105 4.355 -0.250 RESID 203 (I): CA 62.847 62.847 63.102 -0.255 RESID 203 (I): CB 41.096 41.096 38.283 2.813 RESID 203 (I): H 8.291 8.291 7.987 0.304 RESID 204 (N): HA 5.132 5.132 4.746 0.386 RESID 204 (N): CA 54.513 54.513 53.505 1.008 RESID 204 (N): CB 39.761 39.761 41.514 -1.753 RESID 204 (N): H 9.450 9.450 8.953 0.497 RESID 205 (A): HA 5.051 5.051 4.661 0.390 RESID 205 (A): CA 51.456 51.456 51.821 -0.365 RESID 205 (A): CB 21.904 21.904 21.134 0.770 RESID 205 (A): H 7.439 7.439 7.470 -0.031 RESID 206 (V): HA 5.302 5.302 4.798 0.504 RESID 206 (V): CA 60.200 60.200 61.830 -1.630 RESID 206 (V): CB 34.559 34.559 33.562 0.997 RESID 206 (V): H 8.728 8.728 8.438 0.290 RESID 207 (V): HA 4.630 4.630 4.483 0.147 RESID 207 (V): CA 58.369 58.369 59.109 -0.740 RESID 207 (V): CB 33.700 33.700 32.554 1.146 RESID 207 (V): H 9.038 9.038 8.791 0.247 RESID 208 (P): HA 4.827 4.827 5.129 -0.302 RESID 208 (P): CA 62.077 62.077 62.820 -0.743 RESID 208 (P): CB 32.734 32.734 32.803 -0.069 RESID 209 (G): CA 47.753 47.753 45.607 2.146 RESID 209 (G): H 7.352 7.352 8.374 -1.022 RESID 210 (H): HA 4.493 4.493 4.807 -0.314 RESID 210 (H): CA 55.379 55.379 54.988 0.391 RESID 210 (H): CB 31.233 31.233 29.361 1.872 RESID 210 (H): H 7.733 7.733 8.030 -0.297 RESID 211 (G): CA 43.749 43.749 46.281 -2.532 RESID 211 (G): H 9.424 9.424 8.140 1.284 RESID 212 (E): HA 4.250 4.250 4.451 -0.201 RESID 212 (E): CA 57.154 57.154 55.302 1.852 RESID 212 (E): CB 30.286 30.286 32.094 -1.808 RESID 212 (E): H 8.347 8.347 8.051 0.296 RESID 213 (V): HA 3.943 3.943 4.100 -0.157 RESID 213 (V): CA 64.058 64.058 62.822 1.236 RESID 213 (V): CB 32.179 32.179 31.793 0.386 RESID 213 (V): H 8.389 8.389 8.373 0.016 RESID 214 (G): CA 45.688 45.688 45.654 0.034 RESID 214 (G): H 8.226 8.226 9.112 -0.886 RESID 215 (D): HA 4.913 4.913 4.746 0.167 RESID 215 (D): CA 52.726 52.726 52.942 -0.216 RESID 215 (D): CB 41.601 41.601 42.024 -0.423 RESID 215 (D): H 8.448 8.448 7.480 0.968 RESID 216 (K): HA 3.996 3.996 4.141 -0.145 RESID 216 (K): CA 59.964 59.964 59.111 0.853 RESID 216 (K): CB 32.526 32.526 32.370 0.156 RESID 216 (K): H 8.721 8.721 8.822 -0.101 RESID 217 (G): CA 47.213 47.213 46.900 0.313 RESID 217 (G): H 9.322 9.322 8.670 0.652 RESID 218 (L): HA 4.324 4.324 3.948 0.376 RESID 218 (L): CA 59.510 59.510 57.644 1.866 RESID 218 (L): CB 41.443 41.443 41.617 -0.174 RESID 218 (L): H 8.558 8.558 7.884 0.674 RESID 219 (L): HA 4.090 4.090 4.071 0.019 RESID 219 (L): CA 59.777 59.777 58.228 1.549 RESID 219 (L): CB 40.352 40.352 41.563 -1.211 RESID 219 (L): H 8.046 8.046 7.565 0.481 RESID 220 (L): HA 4.113 4.113 3.930 0.183 RESID 220 (L): CA 57.987 57.987 57.771 0.216 RESID 220 (L): CB 40.157 40.157 41.364 -1.207 RESID 220 (L): H 7.055 7.055 7.186 -0.132 RESID 221 (H): HA 4.519 4.519 4.248 0.271 RESID 221 (H): CA 58.962 58.962 60.263 -1.301 RESID 221 (H): CB 30.178 30.178 30.062 0.116 RESID 221 (H): H 8.837 8.837 8.550 0.287 RESID 222 (T): HA 4.479 4.479 3.759 0.720 RESID 222 (T): CA 68.781 68.781 66.146 2.635 RESID 222 (T): CB 68.705 68.705 68.012 0.693 RESID 222 (T): H 7.730 7.730 8.089 -0.359 RESID 223 (L): HA 3.943 3.943 3.877 0.066 RESID 223 (L): CA 58.362 58.362 57.884 0.478 RESID 223 (L): CB 41.393 41.393 41.390 0.003 RESID 223 (L): H 7.548 7.548 7.309 0.239 RESID 224 (D): HA 4.376 4.376 4.283 0.093 RESID 224 (D): CA 57.584 57.584 57.181 0.403 RESID 224 (D): CB 40.297 40.297 40.419 -0.122 RESID 224 (D): H 7.728 7.728 7.920 -0.192 RESID 225 (L): HA 3.987 3.987 3.895 0.092 RESID 225 (L): CA 56.306 56.306 57.101 -0.795 RESID 225 (L): CB 42.213 42.213 41.756 0.457 RESID 225 (L): H 7.474 7.474 7.118 0.356 RESID 226 (L): HA 4.044 4.044 4.105 -0.061 RESID 226 (L): CA 55.298 55.298 56.204 -0.906 RESID 226 (L): CB 43.788 43.788 41.890 1.898 RESID 226 (L): H 7.090 7.090 7.254 -0.164 N HA C CA CB H RESID 4 (V): ----- -0.054 ----- -0.188 ----- -0.015 RESID 5 (E): ----- -0.123 ----- 0.386 -0.593 ----- RESID 6 (K): ----- 0.360 ----- -0.804 0.998 -0.233 RESID 7 (T): ----- -0.361 ----- 2.248 -1.926 0.315 RESID 8 (V): ----- 1.149 ----- -1.829 3.259 -0.445 RESID 9 (I): ----- 0.143 ----- 0.675 1.718 0.880 RESID 10 (K): ----- 0.557 ----- -0.278 0.596 0.445 RESID 11 (N): ----- 0.011 ----- -0.665 -1.888 0.414 RESID 12 (E): ----- -0.058 ----- 1.411 0.448 0.144 RESID 13 (T): ----- -0.017 ----- -1.494 -0.076 -0.691 RESID 14 (G): ----- ----- ----- 1.215 ----- -0.418 RESID 15 (T): ----- 0.160 ----- -1.966 0.654 0.501 RESID 16 (I): ----- -0.114 ----- 1.737 -0.397 -0.254 RESID 17 (S): ----- 0.369 ----- -1.750 0.995 0.887 RESID 18 (I): ----- 0.709 ----- 0.033 -1.703 0.704 RESID 19 (S): ----- 1.283 ----- -1.048 0.535 0.706 RESID 20 (Q): ----- 0.856 ----- 2.343 0.891 0.359 RESID 21 (L): ----- 0.182 ----- 1.226 -0.447 0.124 RESID 22 (N): ----- -0.264 ----- -0.427 -0.218 0.202 RESID 23 (K): ----- -0.055 ----- -0.236 1.298 ----- RESID 24 (N): ----- 0.446 ----- 0.077 1.417 0.243 RESID 25 (V): ----- 0.548 ----- 1.070 3.326 0.616 RESID 26 (W): ----- 0.043 ----- -0.267 -3.179 0.330 RESID 27 (V): ----- 0.247 ----- 0.275 1.041 1.243 RESID 28 (H): ----- 0.259 ----- 0.022 1.084 -0.159 RESID 29 (T): ----- 1.219 ----- -0.118 1.900 0.614 RESID 30 (E): ----- 0.382 ----- 1.165 ----- 0.578 RESID 31 (L): ----- -0.355 ----- 0.197 -3.065 0.749 RESID 32 (G): ----- ----- ----- -1.815 ----- 0.401 RESID 33 (S): ----- 0.213 ----- -0.574 -2.559 0.057 RESID 34 (F): ----- 0.191 ----- -0.369 1.234 0.578 RESID 35 (N): ----- -0.142 ----- 0.117 -0.051 ----- RESID 36 (G): ----- ----- ----- 0.283 ----- 0.090 RESID 37 (E): ----- 0.217 ----- -0.477 -0.018 0.525 RESID 38 (A): ----- 0.802 ----- -1.932 -0.347 -0.083 RESID 39 (V): ----- 0.192 ----- 0.429 -0.907 0.601 RESID 40 (P): ----- 0.478 ----- -0.595 -0.444 ----- RESID 41 (S): ----- 0.025 ----- 1.632 1.081 0.245 RESID 42 (N): ----- 1.805 ----- -2.976 3.871 0.097 RESID 43 (G): ----- ----- ----- -0.764 ----- 0.836 RESID 44 (L): ----- 0.708 ----- -2.430 2.252 1.111 RESID 45 (V): ----- -0.570 ----- 1.468 -1.424 1.042 RESID 46 (L): ----- 0.088 ----- -0.347 -1.327 0.792 RESID 47 (N): ----- 0.131 ----- 1.368 0.075 0.625 RESID 48 (T): ----- 0.854 ----- -0.897 1.444 -0.216 RESID 49 (S): ----- -0.364 ----- 2.705 0.653 ----- RESID 50 (K): ----- 0.224 ----- -0.831 -0.502 0.732 RESID 51 (G): ----- ----- ----- 0.138 ----- -0.354 RESID 52 (L): ----- 0.627 ----- -1.592 1.229 0.949 RESID 53 (V): ----- 0.302 ----- -1.081 -1.181 0.864 RESID 54 (L): ----- 0.574 ----- -0.601 -0.565 -0.411 RESID 55 (V): ----- 0.462 ----- 0.032 -0.386 0.566 RESID 56 (D): ----- 0.031 ----- 5.490 -0.556 1.613 RESID 57 (S): ----- -0.035 ----- -4.271 2.199 0.004 RESID 58 (S): ----- -0.401 ----- -0.099 -0.670 -0.359 RESID 59 (W): ----- -0.576 ----- -1.423 0.570 -1.286 RESID 60 (D): ----- -0.504 ----- -1.155 -1.941 -0.301 RESID 61 (D): ----- 0.330 ----- 1.559 1.342 0.264 RESID 62 (K): ----- -0.049 ----- 1.778 -0.278 0.012 RESID 63 (L): ----- -0.048 ----- 0.238 1.509 1.634 RESID 64 (T): ----- 0.301 ----- 1.661 -0.008 -0.712 RESID 65 (K): ----- -0.268 ----- 1.115 0.211 0.921 RESID 66 (E): ----- -0.153 ----- 2.351 -0.568 -0.249 RESID 67 (L): ----- -0.237 ----- 1.895 -1.556 0.983 RESID 68 (I): ----- -0.155 ----- 0.187 -0.119 -0.287 RESID 69 (E): ----- -0.105 ----- ----- ----- 0.529 RESID 70 (M): ----- -0.186 ----- 1.749 0.171 1.112 RESID 71 (V): ----- 0.288 ----- -0.548 -0.532 1.218 RESID 72 (E): ----- -0.037 ----- 3.769 0.625 1.120 RESID 73 (K): ----- -0.269 ----- 1.750 -1.877 -0.165 RESID 74 (K): ----- -0.320 ----- 0.789 -0.984 ----- RESID 75 (F): ----- -0.046 ----- 1.892 0.770 0.880 RESID 76 (Q): ----- 0.046 ----- -0.205 -0.190 -0.464 RESID 77 (K): ----- 0.072 ----- 0.356 0.914 -0.627 RESID 78 (R): ----- -0.098 ----- 0.036 -0.156 -0.194 RESID 79 (V): ----- 0.304 ----- -0.281 -0.337 0.967 RESID 80 (T): ----- 0.147 ----- 1.807 -1.205 0.782 RESID 81 (D): ----- 0.756 ----- -1.109 3.316 -0.347 RESID 82 (V): ----- 0.759 ----- -1.682 1.987 0.498 RESID 83 (I): ----- 0.351 ----- -0.826 2.920 -0.070 RESID 84 (I): ----- 0.653 ----- -0.398 0.368 -0.163 RESID 85 (T): ----- 0.199 ----- 0.613 0.024 2.532 RESID 86 (H): ----- -0.485 ----- 5.053 -3.926 0.226 RESID 87 (A): ----- -0.063 ----- 0.501 -1.492 0.437 RESID 88 (H): ----- 0.737 ----- -2.547 1.119 -1.597 RESID 89 (A): ----- -0.520 ----- 0.418 0.669 0.036 RESID 90 (D): ----- -1.622 ----- 2.553 -3.397 -0.102 RESID 91 (R): ----- -0.499 ----- -1.702 ----- -1.110 RESID 92 (I): ----- -0.655 ----- 1.296 5.762 -0.524 RESID 93 (G): ----- ----- ----- -0.327 ----- 0.591 RESID 94 (G): ----- ----- ----- 0.929 ----- -0.619 RESID 95 (I): ----- 0.257 ----- -0.610 -0.249 -0.013 RESID 96 (K): ----- -0.111 ----- 1.941 -0.239 0.759 RESID 97 (T): ----- -0.123 ----- 1.308 -0.434 0.446 RESID 98 (L): ----- -0.160 ----- 0.449 -2.099 -0.578 RESID 99 (K): ----- -0.243 ----- 3.220 -0.037 0.786 RESID 100 (E): ----- -0.314 ----- 1.804 -1.967 0.513 RESID 101 (R): ----- -0.113 ----- 0.186 1.051 -0.200 RESID 102 (G): ----- ----- ----- 1.456 ----- -0.298 RESID 103 (I): ----- -0.545 ----- 0.879 -0.466 0.383 RESID 104 (K): ----- -0.532 ----- 3.029 -0.773 -0.398 RESID 105 (A): ----- 0.299 ----- -0.963 -0.949 -0.044 RESID 106 (H): ----- 0.667 ----- -1.252 -0.801 1.397 RESID 107 (S): ----- 0.266 ----- 0.777 1.876 0.117 RESID 108 (T): ----- 0.336 ----- 0.981 -0.059 1.990 RESID 109 (A): ----- 0.153 ----- 0.484 -0.484 0.242 RESID 110 (L): ----- 0.218 ----- 0.874 0.209 0.213 RESID 111 (T): ----- -0.085 ----- -0.586 -0.994 0.633 RESID 112 (A): ----- -0.306 ----- 1.263 -0.777 -0.270 RESID 113 (E): ----- 0.026 ----- -0.121 0.268 0.555 RESID 114 (L): ----- -0.090 ----- 1.391 -0.992 1.101 RESID 115 (A): ----- 0.050 ----- 0.806 0.217 1.351 RESID 116 (K): ----- 0.304 ----- 0.572 0.445 -0.158 RESID 117 (K): ----- ----- ----- ----- 0.394 0.351 RESID 118 (N): ----- 0.168 ----- -1.099 -1.373 -0.142 RESID 119 (G): ----- ----- ----- 1.163 ----- -0.132 RESID 120 (Y): ----- 0.497 ----- -1.359 1.627 1.028 RESID 121 (E): ----- -0.195 ----- 0.364 -0.171 -0.923 RESID 122 (E): ----- 0.217 ----- -0.980 1.981 0.038 RESID 123 (P): ----- 0.297 ----- -0.842 -1.540 ----- RESID 124 (L): ----- -0.025 ----- 1.274 2.211 0.492 RESID 125 (G): ----- ----- ----- 1.581 ----- -0.773 RESID 126 (D): ----- -0.303 ----- 0.123 -2.019 1.545 RESID 127 (L): ----- -0.252 ----- 1.723 -4.644 0.816 RESID 128 (Q): ----- -0.136 ----- -1.062 -0.391 -0.337 RESID 129 (T): ----- 0.368 ----- 2.954 -1.094 0.060 RESID 130 (V): ----- 0.643 ----- 1.456 -0.897 0.065 RESID 131 (T): ----- 0.189 ----- 0.849 0.222 0.141 RESID 132 (N): ----- 0.559 ----- -0.238 2.615 0.362 RESID 133 (L): ----- 0.181 ----- -0.656 2.926 1.310 RESID 134 (K): ----- 0.300 ----- -0.054 0.485 0.257 RESID 135 (F): ----- 0.116 ----- -1.219 1.680 0.714 RESID 136 (G): ----- ----- ----- 0.903 ----- -0.006 RESID 137 (N): ----- -0.183 ----- 0.880 -0.250 ----- RESID 138 (M): ----- 0.318 ----- 0.627 -3.067 0.939 RESID 139 (K): ----- 0.135 ----- 0.778 1.340 -0.430 RESID 140 (V): ----- -0.151 ----- 1.237 0.588 -0.019 RESID 141 (E): ----- 0.723 ----- -1.313 0.743 0.362 RESID 142 (T): ----- 0.830 ----- -1.592 -0.859 1.188 RESID 143 (F): ----- 1.196 ----- -3.586 0.474 ----- RESID 144 (Y): ----- 0.379 ----- -0.210 -0.876 1.154 RESID 145 (P): ----- -0.408 ----- -0.962 -0.119 ----- RESID 146 (G): ----- ----- ----- -0.764 ----- ----- RESID 147 (K): ----- -0.168 ----- 0.107 1.926 -0.187 RESID 148 (G): ----- ----- ----- 1.882 ----- 0.111 RESID 149 (H): ----- -0.811 ----- 1.145 -2.977 -1.071 RESID 150 (T): ----- 0.040 ----- 0.099 1.466 0.369 RESID 151 (E): ----- -0.385 ----- -1.015 0.890 0.688 RESID 152 (D): ----- -0.316 ----- 2.058 2.494 1.469 RESID 153 (N): ----- -0.142 ----- 1.369 -1.481 -1.186 RESID 154 (I): ----- 0.836 ----- 0.282 0.124 0.438 RESID 155 (V): ----- 0.535 ----- -0.296 -0.488 0.582 RESID 156 (V): ----- 0.857 ----- -1.386 1.835 0.152 RESID 157 (W): ----- 0.580 ----- -0.766 0.223 0.985 RESID 158 (L): ----- 0.407 ----- -0.838 -1.709 1.205 RESID 159 (P): ----- -0.627 ----- 0.350 2.376 ----- RESID 160 (Q): ----- -0.108 ----- 0.898 -2.254 0.638 RESID 161 (Y): ----- 0.141 ----- -1.753 2.877 ----- RESID 162 (N): ----- -0.231 ----- 0.716 -0.863 -0.335 RESID 163 (I): ----- 0.351 ----- -0.297 3.501 -1.275 RESID 164 (L): ----- 0.372 ----- -0.730 2.584 0.934 RESID 165 (V): ----- -0.400 ----- 1.171 -0.685 1.333 RESID 166 (G): ----- ----- ----- -0.246 ----- -0.015 RESID 167 (G): ----- ----- ----- 0.305 ----- 0.052 RESID 168 (C): ----- 0.117 ----- 2.105 3.454 -0.391 RESID 169 (L): ----- -0.574 ----- -1.855 1.678 -1.344 RESID 170 (V): ----- 0.202 ----- 0.218 2.582 0.209 RESID 171 (K): ----- 0.266 ----- -3.034 -1.915 -0.056 RESID 172 (S): ----- 0.036 ----- -0.539 -0.247 -0.423 RESID 173 (T): ----- -0.526 ----- 0.467 -0.236 -0.519 RESID 174 (S): ----- 0.049 ----- 0.242 0.011 0.358 RESID 175 (A): ----- 0.270 ----- -0.237 -0.374 0.438 RESID 176 (K): ----- -0.025 ----- -1.142 -0.392 0.330 RESID 177 (D): ----- -0.031 ----- -0.545 1.228 -0.013 RESID 178 (L): ----- -0.306 ----- -0.239 -0.277 -0.094 RESID 179 (G): ----- ----- ----- 0.895 ----- 0.828 RESID 180 (N): ----- 0.015 ----- 0.685 -0.781 0.402 RESID 181 (V): ----- 0.224 ----- -1.851 -0.377 0.316 RESID 182 (A): ----- 0.037 ----- 1.434 -0.389 0.101 RESID 183 (D): ----- 0.166 ----- -0.508 0.957 -0.426 RESID 184 (A): ----- -0.026 ----- 0.279 0.231 -0.137 RESID 185 (Y): ----- -0.161 ----- -0.755 0.724 0.087 RESID 186 (V): ----- 0.121 ----- 1.167 -0.174 0.092 RESID 187 (N): ----- 0.180 ----- 0.074 -0.442 0.204 RESID 188 (E): ----- 0.075 ----- 0.497 1.165 0.331 RESID 189 (W): ----- 0.297 ----- -1.733 1.653 -0.818 RESID 190 (S): ----- -0.053 ----- -0.360 -1.038 0.139 RESID 191 (T): ----- -0.147 ----- 0.364 -0.048 0.075 RESID 192 (S): ----- 0.081 ----- 0.081 -0.799 0.494 RESID 193 (I): ----- -0.008 ----- 0.328 -0.917 -0.271 RESID 194 (E): ----- 0.048 ----- 1.163 -0.136 0.793 RESID 195 (N): ----- -0.121 ----- 0.429 -2.364 0.842 RESID 196 (V): ----- -0.037 ----- 2.179 -0.685 -0.046 RESID 197 (L): ----- -0.500 ----- 0.589 0.352 0.304 RESID 198 (K): ----- -0.265 ----- 0.980 0.655 0.557 RESID 199 (R): ----- -0.295 ----- 1.992 1.511 -0.441 RESID 200 (Y): ----- 0.154 ----- -3.132 -2.026 0.061 RESID 201 (R): ----- 0.262 ----- -0.183 3.408 -0.882 RESID 202 (N): ----- 0.034 ----- -0.320 -1.682 -0.007 RESID 203 (I): ----- -0.250 ----- -0.255 2.813 0.304 RESID 204 (N): ----- 0.386 ----- 1.008 -1.753 0.497 RESID 205 (A): ----- 0.390 ----- -0.365 0.770 -0.031 RESID 206 (V): ----- 0.504 ----- -1.630 0.997 0.290 RESID 207 (V): ----- 0.147 ----- -0.740 1.146 0.247 RESID 208 (P): ----- -0.302 ----- -0.743 -0.069 ----- RESID 209 (G): ----- ----- ----- 2.146 ----- -1.022 RESID 210 (H): ----- -0.314 ----- 0.391 1.872 -0.297 RESID 211 (G): ----- ----- ----- -2.532 ----- 1.284 RESID 212 (E): ----- -0.201 ----- 1.852 -1.808 0.296 RESID 213 (V): ----- -0.157 ----- 1.236 0.386 0.016 RESID 214 (G): ----- ----- ----- 0.034 ----- -0.886 RESID 215 (D): ----- 0.167 ----- -0.216 -0.423 0.968 RESID 216 (K): ----- -0.145 ----- 0.853 0.156 -0.101 RESID 217 (G): ----- ----- ----- 0.313 ----- 0.652 RESID 218 (L): ----- 0.376 ----- 1.866 -0.174 0.674 RESID 219 (L): ----- 0.019 ----- 1.549 -1.211 0.481 RESID 220 (L): ----- 0.183 ----- 0.216 -1.207 -0.132 RESID 221 (H): ----- 0.271 ----- -1.301 0.116 0.287 RESID 222 (T): ----- 0.720 ----- 2.635 0.693 -0.359 RESID 223 (L): ----- 0.066 ----- 0.478 0.003 0.239 RESID 224 (D): ----- 0.093 ----- 0.403 -0.122 -0.192 RESID 225 (L): ----- 0.092 ----- -0.795 0.457 0.356 RESID 226 (L): ----- -0.061 ----- -0.906 1.898 -0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 243 Average Difference: -0.088 +/- 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: 1.401 ppm Count: 222 Average Difference: -0.195 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.550 ppm Count: 199 Average Difference: -0.125 +/- 1.549 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 210 Average Difference: -0.238 +/- 0.639 ppm