For BMRB entry 25852: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 117.681 0.439 RESID 3 (Q): HA 4.688 4.688 4.808 -0.120 RESID 3 (Q): CA 53.500 53.500 54.434 -0.934 RESID 3 (Q): CB 29.475 29.475 31.929 -2.454 RESID 3 (Q): H 8.134 8.134 7.678 0.456 RESID 4 (L): N 121.407 121.407 121.010 0.397 RESID 4 (L): HA 4.460 4.460 4.941 -0.481 RESID 4 (L): CA 51.650 51.650 54.057 -2.407 RESID 4 (L): CB 40.715 40.715 42.909 -2.194 RESID 4 (L): H 8.202 8.202 9.108 -0.906 RESID 5 (T): N 112.733 112.733 113.149 -0.416 RESID 5 (T): HA 4.265 4.265 4.474 -0.209 RESID 5 (T): CA 59.433 59.433 60.216 -0.783 RESID 5 (T): CB 67.475 67.475 70.193 -2.718 RESID 5 (T): H 8.691 8.691 8.190 0.501 RESID 6 (E): N 119.971 119.971 121.214 -1.243 RESID 6 (E): HA 3.854 3.854 4.085 -0.231 RESID 6 (E): CA 56.756 56.756 59.306 -2.550 RESID 6 (E): CB 26.508 26.508 29.297 -2.789 RESID 6 (E): H 8.953 8.953 8.636 0.317 RESID 7 (E): N 119.133 119.133 117.959 1.174 RESID 7 (E): HA 3.898 3.898 3.949 -0.051 RESID 7 (E): CA 56.756 56.756 59.306 -2.550 RESID 7 (E): CB 26.279 26.279 28.679 -2.400 RESID 7 (E): H 8.653 8.653 8.830 -0.177 RESID 8 (Q): N 120.207 120.207 117.730 2.477 RESID 8 (Q): HA 3.957 3.957 4.089 -0.132 RESID 8 (Q): CA 57.099 57.099 58.374 -1.275 RESID 8 (Q): CB 26.737 26.737 28.467 -1.730 RESID 8 (Q): H 7.645 7.645 7.489 0.156 RESID 9 (I): N 118.171 118.171 120.229 -2.058 RESID 9 (I): HA 3.354 3.354 3.369 -0.015 RESID 9 (I): CA 62.714 62.714 62.355 0.359 RESID 9 (I): CB 35.216 35.216 36.161 -0.945 RESID 9 (I): H 8.153 8.153 7.352 0.801 RESID 10 (A): N 120.124 120.124 120.352 -0.228 RESID 10 (A): HA 3.966 3.966 4.122 -0.156 RESID 10 (A): CA 52.746 52.746 54.767 -2.021 RESID 10 (A): CB 15.165 15.165 19.048 -3.883 RESID 10 (A): H 7.835 7.835 8.130 -0.295 RESID 11 (E): N 119.983 119.983 115.347 4.636 RESID 11 (E): HA 3.904 3.904 4.959 -1.055 RESID 11 (E): CA 56.560 56.560 56.693 -0.133 RESID 11 (E): CB 27.425 27.425 31.590 -4.165 RESID 11 (E): H 7.706 7.706 7.725 -0.019 RESID 12 (F): N 119.907 119.907 120.318 -0.411 RESID 12 (F): HA 4.726 4.726 4.614 0.112 RESID 12 (F): CA 55.839 55.839 59.109 -3.270 RESID 12 (F): CB 33.955 33.955 38.796 -4.841 RESID 12 (F): H 8.728 8.728 9.208 -0.480 RESID 13 (K): N 121.208 121.208 119.903 1.305 RESID 13 (K): HA 3.904 3.904 3.753 0.151 RESID 13 (K): CA 57.290 57.290 58.718 -1.428 RESID 13 (K): CB 30.174 30.174 32.681 -2.507 RESID 13 (K): H 9.161 9.161 8.344 0.817 RESID 14 (E): N 120.226 120.226 120.838 -0.612 RESID 14 (E): HA 3.953 3.953 4.192 -0.239 RESID 14 (E): CA 56.460 56.460 58.683 -2.223 RESID 14 (E): CB 26.623 26.623 29.385 -2.762 RESID 14 (E): H 7.980 7.980 8.185 -0.205 RESID 15 (A): N 120.572 120.572 121.888 -1.316 RESID 15 (A): HA 4.170 4.170 4.154 0.016 RESID 15 (A): CA 52.750 52.750 54.804 -2.054 RESID 15 (A): CB 16.425 16.425 18.748 -2.323 RESID 15 (A): H 7.563 7.563 8.662 -1.099 RESID 16 (F): N 117.784 117.784 114.980 2.804 RESID 16 (F): HA 3.904 3.904 4.297 -0.393 RESID 16 (F): CA 59.540 59.540 59.176 0.364 RESID 16 (F): CB 36.820 36.820 39.766 -2.946 RESID 16 (F): H 8.453 8.453 7.361 1.092 RESID 17 (S): N 110.774 110.774 115.355 -4.581 RESID 17 (S): HA 4.086 4.086 3.878 0.208 RESID 17 (S): CA 58.560 58.560 60.376 -1.816 RESID 17 (S): CB 60.651 60.651 62.999 -2.349 RESID 17 (S): H 8.351 8.351 7.840 0.511 RESID 18 (L): N 120.947 120.947 120.568 0.379 RESID 18 (L): HA 3.614 3.614 4.029 -0.415 RESID 18 (L): CA 55.839 55.839 57.912 -2.073 RESID 18 (L): CB 39.111 39.111 42.582 -3.471 RESID 18 (L): H 7.278 7.278 8.143 -0.865 RESID 19 (F): N 114.458 114.458 113.547 0.911 RESID 19 (F): HA 3.904 3.904 4.523 -0.619 RESID 19 (F): CA 56.870 56.870 57.683 -0.813 RESID 19 (F): CB 33.841 33.841 41.713 -7.872 RESID 19 (F): H 7.304 7.304 7.484 -0.180 RESID 20 (D): N 122.233 122.233 121.782 0.451 RESID 20 (D): HA 4.874 4.874 4.563 0.311 RESID 20 (D): CA 50.454 50.454 53.493 -3.039 RESID 20 (D): CB 37.622 37.622 38.812 -1.190 RESID 20 (D): H 7.233 7.233 7.868 -0.635 RESID 21 (K): N 123.433 123.433 119.616 3.817 RESID 21 (K): HA 3.771 3.771 4.152 -0.382 RESID 21 (K): CA 56.025 56.025 57.340 -1.315 RESID 21 (K): CB 29.601 29.601 32.401 -2.800 RESID 21 (K): H 8.007 8.007 7.872 0.135 RESID 22 (D): N 116.890 116.890 120.056 -3.166 RESID 22 (D): HA 4.400 4.400 4.518 -0.118 RESID 22 (D): CA 50.683 50.683 54.946 -4.263 RESID 22 (D): CB 37.049 37.049 41.121 -4.072 RESID 22 (D): H 8.641 8.641 8.234 0.407 RESID 23 (G): N 110.068 110.068 107.120 2.948 RESID 23 (G): CA 43.745 43.745 45.402 -1.657 RESID 23 (G): H 7.938 7.938 8.462 -0.524 RESID 24 (D): N 120.219 120.219 120.396 -0.177 RESID 24 (D): HA 4.367 4.367 4.751 -0.384 RESID 24 (D): CA 51.040 51.040 53.434 -2.394 RESID 24 (D): CB 37.438 37.438 40.889 -3.451 RESID 24 (D): H 8.723 8.723 8.106 0.617 RESID 25 (G): N 111.889 111.889 108.792 3.097 RESID 25 (G): CA 42.680 42.680 45.870 -3.190 RESID 25 (G): H 10.132 10.132 8.505 1.627 RESID 26 (T): N 109.844 109.844 116.320 -6.476 RESID 26 (T): HA 5.386 5.386 4.825 0.561 RESID 26 (T): CA 56.950 56.950 60.452 -3.502 RESID 26 (T): CB 70.234 70.234 71.780 -1.546 RESID 26 (T): H 7.507 7.507 7.814 -0.307 RESID 27 (I): N 110.289 110.289 116.622 -6.333 RESID 27 (I): HA 3.891 3.891 4.447 -0.556 RESID 27 (I): CA 58.360 58.360 60.511 -2.151 RESID 27 (I): CB 35.559 35.559 38.749 -3.190 RESID 27 (I): H 8.191 8.191 7.946 0.245 RESID 28 (T): N 110.507 110.507 115.038 -4.531 RESID 28 (T): HA 4.895 4.895 4.233 0.662 RESID 28 (T): CA 57.787 57.787 62.509 -4.722 RESID 28 (T): CB 68.099 68.099 69.737 -1.638 RESID 28 (T): H 8.265 8.265 8.210 0.055 RESID 29 (T): N 112.331 112.331 114.934 -2.603 RESID 29 (T): HA 3.941 3.941 4.140 -0.199 RESID 29 (T): CA 63.840 63.840 65.001 -1.161 RESID 29 (T): CB 65.807 65.807 68.670 -2.863 RESID 29 (T): H 8.225 8.225 8.610 -0.385 RESID 30 (K): N 118.985 118.985 120.919 -1.934 RESID 30 (K): HA 3.965 3.965 4.023 -0.058 RESID 30 (K): CA 55.839 55.839 58.826 -2.987 RESID 30 (K): CB 29.372 29.372 31.858 -2.486 RESID 30 (K): H 7.559 7.559 8.600 -1.041 RESID 31 (E): N 117.233 117.233 115.204 2.029 RESID 31 (E): HA 3.965 3.965 4.113 -0.148 RESID 31 (E): CA 57.140 57.140 56.226 0.914 RESID 31 (E): CB 26.393 26.393 29.575 -3.182 RESID 31 (E): H 7.431 7.431 8.051 -0.620 RESID 32 (L): N 120.701 120.701 122.500 -1.799 RESID 32 (L): HA 3.880 3.880 3.756 0.124 RESID 32 (L): CA 55.520 55.520 58.049 -2.529 RESID 32 (L): CB 39.226 39.226 41.582 -2.356 RESID 32 (L): H 7.270 7.270 7.515 -0.245 RESID 33 (G): N 105.217 105.217 104.427 0.790 RESID 33 (G): CA 45.642 45.642 47.520 -1.878 RESID 33 (G): H 8.737 8.737 8.425 0.312 RESID 34 (T): N 118.196 118.196 118.892 -0.696 RESID 34 (T): HA 3.916 3.916 4.009 -0.093 RESID 34 (T): CA 63.859 63.859 65.931 -2.072 RESID 34 (T): CB 65.807 65.807 68.634 -2.827 RESID 34 (T): H 7.446 7.446 7.387 0.059 RESID 35 (V): N 122.546 122.546 121.463 1.083 RESID 35 (V): HA 3.373 3.373 3.907 -0.534 RESID 35 (V): CA 64.088 64.088 65.896 -1.808 RESID 35 (V): CB 28.799 28.799 31.081 -2.282 RESID 35 (V): H 7.889 7.889 7.383 0.506 RESID 36 (M): N 118.307 118.307 118.191 0.116 RESID 36 (M): HA 3.880 3.880 4.118 -0.238 RESID 36 (M): CA 56.870 56.870 59.046 -2.176 RESID 36 (M): CB 26.279 26.279 32.962 -6.683 RESID 36 (M): H 8.386 8.386 7.967 0.419 RESID 37 (R): N 119.233 119.233 119.235 -0.002 RESID 37 (R): HA 3.904 3.904 4.546 -0.642 RESID 37 (R): CA 56.170 56.170 58.743 -2.574 RESID 37 (R): CB 27.310 27.310 30.339 -3.029 RESID 37 (R): H 8.451 8.451 8.347 0.104 RESID 38 (S): N 118.720 118.720 117.095 1.625 RESID 38 (S): HA 4.176 4.176 4.295 -0.119 RESID 38 (S): CA 59.250 59.250 60.823 -1.573 RESID 38 (S): CB 67.411 67.411 62.926 4.485 RESID 38 (S): H 8.040 8.040 8.279 -0.239 RESID 39 (L): N 120.896 120.896 118.750 2.146 RESID 39 (L): HA 4.460 4.460 4.449 0.011 RESID 39 (L): CA 51.330 51.330 54.624 -3.294 RESID 39 (L): CB 40.257 40.257 42.309 -2.052 RESID 39 (L): H 7.263 7.263 7.297 -0.034 RESID 40 (G): N 106.917 106.917 106.005 0.912 RESID 40 (G): CA 42.880 42.880 44.581 -1.701 RESID 40 (G): H 7.841 7.841 7.962 -0.121 RESID 41 (Q): N 117.171 117.171 120.355 -3.184 RESID 41 (Q): HA 4.243 4.243 4.295 -0.052 RESID 41 (Q): CA 52.631 52.631 55.474 -2.843 RESID 41 (Q): CB 30.747 30.747 29.880 0.867 RESID 41 (Q): H 7.687 7.687 7.628 0.059 RESID 42 (N): N 116.423 116.423 121.366 -4.943 RESID 42 (N): HA 5.016 5.016 5.056 -0.040 RESID 42 (N): CA 48.640 48.640 50.357 -1.717 RESID 42 (N): CB 36.591 36.591 38.991 -2.400 RESID 42 (N): H 8.601 8.601 8.763 -0.162 RESID 44 (T): N 113.033 113.033 114.813 -1.780 RESID 44 (T): HA 4.279 4.279 4.598 -0.319 RESID 44 (T): CA 57.640 57.640 60.718 -3.078 RESID 44 (T): CB 68.328 68.328 70.913 -2.585 RESID 44 (T): H 8.711 8.711 7.964 0.747 RESID 45 (E): N 120.233 120.233 122.279 -2.046 RESID 45 (E): HA 3.892 3.892 4.197 -0.305 RESID 45 (E): CA 56.756 56.756 58.602 -1.846 RESID 45 (E): CB 26.393 26.393 29.407 -3.014 RESID 45 (E): H 8.781 8.781 8.928 -0.147 RESID 46 (A): N 120.833 120.833 122.939 -2.106 RESID 46 (A): HA 3.868 3.868 4.212 -0.344 RESID 46 (A): CA 52.310 52.310 54.645 -2.335 RESID 46 (A): CB 15.394 15.394 18.208 -2.814 RESID 46 (A): H 8.251 8.251 8.063 0.188 RESID 47 (E): N 118.672 118.672 118.213 0.459 RESID 47 (E): HA 3.965 3.965 4.136 -0.171 RESID 47 (E): CA 56.641 56.641 58.660 -2.019 RESID 47 (E): CB 26.623 26.623 29.456 -2.833 RESID 47 (E): H 7.668 7.668 8.539 -0.871 RESID 48 (L): N 119.645 119.645 119.454 0.191 RESID 48 (L): HA 3.892 3.892 4.199 -0.307 RESID 48 (L): CA 55.610 55.610 57.695 -2.085 RESID 48 (L): CB 39.340 39.340 41.240 -1.900 RESID 48 (L): H 8.244 8.244 7.734 0.510 RESID 49 (Q): N 117.446 117.446 116.872 0.574 RESID 49 (Q): HA 3.892 3.892 4.312 -0.420 RESID 49 (Q): CA 56.756 56.756 57.700 -0.944 RESID 49 (Q): CB 26.508 26.508 28.604 -2.096 RESID 49 (Q): H 7.980 7.980 7.720 0.260 RESID 50 (D): N 118.733 118.733 120.933 -2.200 RESID 50 (D): HA 4.267 4.267 4.582 -0.315 RESID 50 (D): CA 54.700 54.700 57.014 -2.314 RESID 50 (D): CB 37.622 37.622 41.231 -3.609 RESID 50 (D): H 7.761 7.761 7.651 0.110 RESID 51 (M): N 118.996 118.996 118.674 0.322 RESID 51 (M): HA 3.892 3.892 4.417 -0.525 RESID 51 (M): CA 56.560 56.560 56.986 -0.426 RESID 51 (M): CB 29.601 29.601 33.048 -3.447 RESID 51 (M): H 7.900 7.900 8.450 -0.550 RESID 52 (I): N 118.833 118.833 120.186 -1.353 RESID 52 (I): HA 3.348 3.348 3.819 -0.471 RESID 52 (I): CA 62.484 62.484 64.878 -2.394 RESID 52 (I): CB 35.330 35.330 37.853 -2.523 RESID 52 (I): H 8.261 8.261 7.756 0.505 RESID 53 (N): N 117.296 117.296 116.453 0.843 RESID 53 (N): HA 4.243 4.243 4.470 -0.227 RESID 53 (N): CA 53.090 53.090 56.017 -2.927 RESID 53 (N): CB 35.330 35.330 38.679 -3.349 RESID 53 (N): H 8.186 8.186 7.657 0.529 RESID 54 (E): N 117.133 117.133 118.030 -0.897 RESID 54 (E): HA 3.965 3.965 4.171 -0.206 RESID 54 (E): CA 56.412 56.412 58.378 -1.966 RESID 54 (E): CB 26.508 26.508 30.212 -3.704 RESID 54 (E): H 7.501 7.501 7.618 -0.117 RESID 55 (V): N 112.928 112.928 118.609 -5.681 RESID 55 (V): HA 4.194 4.194 3.992 0.202 RESID 55 (V): CA 59.505 59.505 65.561 -6.056 RESID 55 (V): CB 30.174 30.174 32.370 -2.196 RESID 55 (V): H 7.575 7.575 8.294 -0.719 RESID 56 (D): N 121.771 121.771 120.514 1.257 RESID 56 (D): HA 4.388 4.388 4.526 -0.138 RESID 56 (D): CA 50.990 50.990 54.395 -3.405 RESID 56 (D): CB 36.820 36.820 39.771 -2.951 RESID 56 (D): H 8.401 8.401 8.022 0.379 RESID 57 (A): N 124.771 124.771 120.920 3.851 RESID 57 (A): HA 4.001 4.001 4.299 -0.298 RESID 57 (A): CA 52.402 52.402 53.432 -1.030 RESID 57 (A): CB 15.280 15.280 19.247 -3.967 RESID 57 (A): H 8.097 8.097 8.018 0.079 RESID 58 (D): N 114.518 114.518 119.053 -4.535 RESID 58 (D): HA 4.400 4.400 4.661 -0.261 RESID 58 (D): CA 50.798 50.798 54.351 -3.553 RESID 58 (D): CB 36.934 36.934 42.057 -5.123 RESID 58 (D): H 8.376 8.376 7.784 0.592 RESID 59 (G): N 108.798 108.798 108.487 0.311 RESID 59 (G): CA 44.490 44.490 45.466 -0.976 RESID 59 (G): H 7.827 7.827 8.687 -0.860 RESID 60 (N): N 119.696 119.696 118.001 1.695 RESID 60 (N): HA 4.688 4.688 4.680 0.008 RESID 60 (N): CA 51.943 51.943 52.640 -0.697 RESID 60 (N): CB 38.424 38.424 39.593 -1.169 RESID 60 (N): H 9.253 9.253 8.210 1.043 RESID 61 (G): N 110.108 110.108 108.013 2.095 RESID 61 (G): CA 42.870 42.870 45.816 -2.946 RESID 61 (G): H 10.004 10.004 8.237 1.767 RESID 62 (T): N 110.533 110.533 111.462 -0.929 RESID 62 (T): HA 4.629 4.629 4.717 -0.088 RESID 62 (T): CA 59.162 59.162 60.138 -0.976 RESID 62 (T): CB 67.526 67.526 72.216 -4.691 RESID 62 (T): H 7.481 7.481 7.438 0.043 RESID 63 (I): N 118.533 118.533 121.267 -2.734 RESID 63 (I): HA 3.783 3.783 4.474 -0.691 RESID 63 (I): CA 60.537 60.537 59.035 1.502 RESID 63 (I): CB 36.018 36.018 40.204 -4.186 RESID 63 (I): H 8.820 8.820 8.692 0.128 RESID 64 (D): N 122.928 122.928 128.223 -5.295 RESID 64 (D): HA 4.327 4.327 4.544 -0.217 RESID 64 (D): CA 51.027 51.027 56.234 -5.207 RESID 64 (D): CB 37.278 37.278 41.850 -4.572 RESID 64 (D): H 8.380 8.380 8.680 -0.300 RESID 65 (F): N 118.559 118.559 118.454 0.105 RESID 65 (F): HA 3.880 3.880 4.965 -1.085 RESID 65 (F): CA 56.870 56.870 60.188 -3.317 RESID 65 (F): CB 33.497 33.497 36.514 -3.017 RESID 65 (F): H 8.559 8.559 8.036 0.523 RESID 67 (E): N 117.546 117.546 114.932 2.614 RESID 67 (E): HA 3.904 3.904 4.331 -0.427 RESID 67 (E): CA 56.870 56.870 56.873 -0.003 RESID 67 (E): CB 26.623 26.623 29.520 -2.897 RESID 67 (E): H 7.995 7.995 8.447 -0.452 RESID 68 (F): N 122.032 122.032 121.162 0.870 RESID 68 (F): HA 3.904 3.904 4.372 -0.468 RESID 68 (F): CA 59.047 59.047 61.317 -2.270 RESID 68 (F): CB 36.934 36.934 39.952 -3.018 RESID 68 (F): H 8.377 8.377 7.616 0.761 RESID 69 (L): N 118.488 118.488 119.031 -0.543 RESID 69 (L): HA 3.179 3.179 4.080 -0.901 RESID 69 (L): CA 55.158 55.158 58.419 -3.261 RESID 69 (L): CB 38.195 38.195 41.755 -3.559 RESID 69 (L): H 8.393 8.393 7.909 0.484 RESID 70 (T): N 115.208 115.208 115.176 0.032 RESID 70 (T): HA 3.638 3.638 3.856 -0.218 RESID 70 (T): CA 63.630 63.630 66.175 -2.545 RESID 70 (T): CB 65.578 65.578 68.390 -2.812 RESID 70 (T): H 7.658 7.658 8.059 -0.401 RESID 71 (M): N 121.221 121.221 119.804 1.417 RESID 71 (M): HA 3.892 3.892 3.975 -0.083 RESID 71 (M): CA 56.303 56.303 59.215 -2.912 RESID 71 (M): CB 29.831 29.831 32.063 -2.232 RESID 71 (M): H 7.653 7.653 7.369 0.284 RESID 72 (M): N 117.459 117.459 116.962 0.497 RESID 72 (M): HA 3.892 3.892 4.129 -0.237 RESID 72 (M): CA 53.777 53.777 58.094 -4.317 RESID 72 (M): CB 29.029 29.029 32.471 -3.442 RESID 72 (M): H 7.956 7.956 7.545 0.411 RESID 73 (A): N 120.856 120.856 121.319 -0.463 RESID 73 (A): HA 3.868 3.868 4.073 -0.205 RESID 73 (A): CA 52.402 52.402 54.867 -2.465 RESID 73 (A): CB 15.280 15.280 18.766 -3.486 RESID 73 (A): H 8.230 8.230 8.221 0.009 RESID 74 (R): N 116.530 116.530 116.619 -0.089 RESID 74 (R): HA 3.892 3.892 4.199 -0.307 RESID 74 (R): CA 56.297 56.297 58.554 -2.257 RESID 74 (R): CB 27.997 27.997 29.897 -1.900 RESID 74 (R): H 7.409 7.409 7.975 -0.566 RESID 75 (K): N 118.008 118.008 118.509 -0.501 RESID 75 (K): HA 3.965 3.965 4.121 -0.156 RESID 75 (K): CA 55.495 55.495 58.858 -3.364 RESID 75 (K): CB 26.279 26.279 32.584 -6.305 RESID 75 (K): H 7.657 7.657 7.843 -0.186 RESID 76 (M): N 117.646 117.646 112.248 5.398 RESID 76 (M): HA 4.146 4.146 4.704 -0.558 RESID 76 (M): CA 53.947 53.947 57.115 -3.168 RESID 76 (M): CB 29.487 29.487 34.612 -5.125 RESID 76 (M): H 7.883 7.883 7.359 0.524 RESID 77 (K): N 120.334 120.334 120.187 0.147 RESID 77 (K): HA 3.941 3.941 4.263 -0.322 RESID 77 (K): CA 56.526 56.526 58.912 -2.386 RESID 77 (K): CB 27.425 27.425 32.623 -5.198 RESID 77 (K): H 7.658 7.658 8.051 -0.393 RESID 78 (D): N 121.733 121.733 114.823 6.910 RESID 78 (D): HA 4.194 4.194 4.660 -0.466 RESID 78 (D): CA 52.516 52.516 55.124 -2.608 RESID 78 (D): CB 40.028 40.028 41.084 -1.056 RESID 78 (D): H 8.212 8.212 7.813 0.399 RESID 79 (T): N 114.651 114.651 115.145 -0.494 RESID 79 (T): HA 4.170 4.170 4.123 0.047 RESID 79 (T): CA 59.391 59.391 64.558 -5.167 RESID 79 (T): CB 67.067 67.067 69.408 -2.341 RESID 79 (T): H 8.048 8.048 8.201 -0.153 RESID 80 (D): N 122.484 122.484 120.275 2.209 RESID 80 (D): HA 4.363 4.363 4.896 -0.533 RESID 80 (D): CA 50.850 50.850 53.947 -3.097 RESID 80 (D): CB 36.705 36.705 43.000 -6.295 RESID 80 (D): H 8.432 8.432 7.950 0.482 RESID 81 (S): N 117.135 117.135 117.931 -0.796 RESID 81 (S): HA 4.267 4.267 4.343 -0.076 RESID 81 (S): CA 56.870 56.870 60.094 -3.224 RESID 81 (S): CB 60.884 60.884 63.564 -2.680 RESID 81 (S): H 8.403 8.403 8.745 -0.342 RESID 82 (E): N 121.723 121.723 121.027 0.696 RESID 82 (E): HA 3.883 3.883 4.375 -0.492 RESID 82 (E): CA 56.707 56.707 58.540 -1.833 RESID 82 (E): CB 29.831 29.831 29.297 0.534 RESID 82 (E): H 8.443 8.443 8.264 0.179 RESID 83 (E): N 119.259 119.259 118.799 0.460 RESID 83 (E): HA 3.883 3.883 4.071 -0.188 RESID 83 (E): CA 56.606 56.606 58.542 -1.936 RESID 83 (E): CB 29.364 29.364 29.122 0.242 RESID 83 (E): H 8.118 8.118 8.671 -0.553 RESID 84 (E): N 118.060 118.060 118.905 -0.845 RESID 84 (E): HA 3.871 3.871 4.457 -0.586 RESID 84 (E): CA 56.606 56.606 58.918 -2.312 RESID 84 (E): CB 25.817 25.817 29.538 -3.721 RESID 84 (E): H 8.212 8.212 7.871 0.341 RESID 85 (I): N 120.736 120.736 117.509 3.227 RESID 85 (I): HA 3.678 3.678 4.048 -0.370 RESID 85 (I): CA 62.484 62.484 64.456 -1.972 RESID 85 (I): CB 35.445 35.445 38.528 -3.083 RESID 85 (I): H 7.964 7.964 7.420 0.544 RESID 86 (R): N 121.452 121.452 119.749 1.703 RESID 86 (R): HA 3.989 3.989 3.948 0.041 RESID 86 (R): CA 56.985 56.985 58.758 -1.773 RESID 86 (R): CB 26.856 26.856 29.419 -2.563 RESID 86 (R): H 8.351 8.351 7.842 0.509 RESID 87 (E): N 118.288 118.288 118.255 0.033 RESID 87 (E): HA 3.861 3.861 4.187 -0.326 RESID 87 (E): CA 56.606 56.606 58.715 -2.109 RESID 87 (E): CB 25.817 25.817 29.200 -3.383 RESID 87 (E): H 8.238 8.238 8.142 0.096 RESID 88 (A): N 120.408 120.408 121.949 -1.541 RESID 88 (A): HA 4.013 4.013 4.331 -0.318 RESID 88 (A): CA 52.263 52.263 54.805 -2.542 RESID 88 (A): CB 15.080 15.080 18.355 -3.275 RESID 88 (A): H 7.960 7.960 8.313 -0.353 RESID 89 (F): N 118.123 118.123 116.990 1.133 RESID 89 (F): HA 3.058 3.058 4.391 -1.333 RESID 89 (F): CA 59.703 59.703 60.563 -0.860 RESID 89 (F): CB 36.774 36.774 38.932 -2.158 RESID 89 (F): H 8.498 8.498 7.506 0.992 RESID 90 (R): N 116.002 116.002 118.411 -2.409 RESID 90 (R): HA 3.892 3.892 4.269 -0.377 RESID 90 (R): CA 56.168 56.168 57.373 -1.205 RESID 90 (R): CB 27.654 27.654 30.031 -2.377 RESID 90 (R): H 7.860 7.860 7.673 0.187 RESID 91 (V): N 118.008 118.008 117.927 0.081 RESID 91 (V): HA 3.243 3.243 3.982 -0.739 RESID 91 (V): CA 63.357 63.357 65.207 -1.850 RESID 91 (V): CB 28.444 28.444 32.417 -3.973 RESID 91 (V): H 7.300 7.300 7.674 -0.374 RESID 92 (F): N 113.024 113.024 116.383 -3.359 RESID 92 (F): HA 3.967 3.967 4.486 -0.519 RESID 92 (F): CA 57.558 57.558 59.787 -2.229 RESID 92 (F): CB 38.838 38.838 40.633 -1.795 RESID 92 (F): H 6.805 6.805 8.453 -1.648 RESID 93 (D): N 116.393 116.393 119.829 -3.436 RESID 93 (D): HA 4.496 4.496 4.485 0.011 RESID 93 (D): CA 49.525 49.525 55.284 -5.759 RESID 93 (D): CB 35.788 35.788 40.592 -4.804 RESID 93 (D): H 8.018 8.018 7.950 0.068 RESID 94 (K): N 125.158 125.158 124.212 0.946 RESID 94 (K): HA 3.892 3.892 4.214 -0.322 RESID 94 (K): CA 56.183 56.183 58.475 -2.292 RESID 94 (K): CB 29.945 29.945 33.033 -3.088 RESID 94 (K): H 7.721 7.721 7.949 -0.228 RESID 95 (D): N 113.893 113.893 117.452 -3.559 RESID 95 (D): HA 4.415 4.415 4.510 -0.095 RESID 95 (D): CA 50.683 50.683 54.708 -4.025 RESID 95 (D): CB 36.774 36.774 40.559 -3.785 RESID 95 (D): H 8.156 8.156 8.301 -0.145 RESID 96 (G): N 108.799 108.799 106.192 2.607 RESID 96 (G): CA 44.344 44.344 46.193 -1.849 RESID 96 (G): H 7.717 7.717 8.408 -0.691 RESID 97 (N): N 119.381 119.381 118.002 1.379 RESID 97 (N): HA 4.500 4.500 4.764 -0.264 RESID 97 (N): CA 49.916 49.916 52.915 -2.999 RESID 97 (N): CB 35.183 35.183 39.255 -4.072 RESID 97 (N): H 8.312 8.312 8.171 0.141 RESID 98 (G): N 112.330 112.330 106.920 5.410 RESID 98 (G): CA 42.434 42.434 45.327 -2.893 RESID 98 (G): H 10.555 10.555 7.897 2.658 RESID 99 (Y): N 116.075 116.075 119.563 -3.488 RESID 99 (Y): HA 4.871 4.871 5.126 -0.255 RESID 99 (Y): CA 53.582 53.582 55.759 -2.177 RESID 99 (Y): CB 39.981 39.981 39.231 0.750 RESID 99 (Y): H 7.650 7.650 7.569 0.081 RESID 100 (I): N 126.834 126.834 126.252 0.582 RESID 100 (I): HA 4.493 4.493 4.152 0.341 RESID 100 (I): CA 58.616 58.616 61.355 -2.739 RESID 100 (I): CB 35.903 35.903 36.626 -0.723 RESID 100 (I): H 10.037 10.037 8.525 1.512 RESID 101 (S): N 123.486 123.486 122.111 1.375 RESID 101 (S): HA 4.738 4.738 4.330 0.408 RESID 101 (S): CA 52.897 52.897 58.792 -5.895 RESID 101 (S): CB 64.134 64.134 64.548 -0.414 RESID 101 (S): H 8.904 8.904 7.947 0.957 RESID 102 (A): N 122.796 122.796 125.029 -2.233 RESID 102 (A): HA 3.747 3.747 4.120 -0.373 RESID 102 (A): CA 53.093 53.093 54.784 -1.691 RESID 102 (A): CB 15.114 15.114 18.626 -3.512 RESID 102 (A): H 9.246 9.246 8.764 0.482 RESID 103 (A): N 118.362 118.362 119.183 -0.821 RESID 103 (A): HA 3.861 3.861 4.245 -0.384 RESID 103 (A): CA 52.409 52.409 54.110 -1.701 RESID 103 (A): CB 15.456 15.456 19.070 -3.614 RESID 103 (A): H 8.214 8.214 8.406 -0.192 RESID 104 (E): N 120.187 120.187 120.241 -0.054 RESID 104 (E): HA 3.904 3.904 4.227 -0.323 RESID 104 (E): CA 56.563 56.563 58.525 -1.962 RESID 104 (E): CB 26.400 26.400 29.676 -3.276 RESID 104 (E): H 7.864 7.864 7.824 0.040 RESID 105 (L): N 121.050 121.050 120.556 0.494 RESID 105 (L): HA 3.892 3.892 4.334 -0.442 RESID 105 (L): CA 55.732 55.732 58.134 -2.402 RESID 105 (L): CB 39.340 39.340 42.163 -2.823 RESID 105 (L): H 8.341 8.341 8.513 -0.172 RESID 106 (R): N 118.494 118.494 119.407 -0.913 RESID 106 (R): HA 3.904 3.904 4.084 -0.180 RESID 106 (R): CA 55.724 55.724 58.948 -3.224 RESID 106 (R): CB 29.945 29.945 29.057 0.888 RESID 106 (R): H 8.852 8.852 7.715 1.137 RESID 107 (H): N 118.921 118.921 118.895 0.026 RESID 107 (H): HA 3.876 3.876 4.398 -0.522 RESID 107 (H): CA 56.807 56.807 59.769 -2.962 RESID 107 (H): CB 27.198 27.198 30.389 -3.191 RESID 107 (H): H 8.045 8.045 8.470 -0.425 RESID 108 (V): N 118.991 118.991 121.244 -2.253 RESID 108 (V): HA 3.385 3.385 3.476 -0.091 RESID 108 (V): CA 64.285 64.285 66.664 -2.379 RESID 108 (V): CB 28.908 28.908 31.730 -2.822 RESID 108 (V): H 7.766 7.766 8.575 -0.809 RESID 109 (M): N 115.789 115.789 118.560 -2.771 RESID 109 (M): HA 4.139 4.139 3.915 0.224 RESID 109 (M): CA 54.461 54.461 59.747 -5.286 RESID 109 (M): CB 29.706 29.706 32.196 -2.490 RESID 109 (M): H 8.333 8.333 8.705 -0.372 RESID 110 (T): N 116.700 116.700 113.426 3.274 RESID 110 (T): HA 3.935 3.935 4.071 -0.136 RESID 110 (T): CA 63.845 63.845 66.036 -2.191 RESID 110 (T): CB 66.072 66.072 68.381 -2.309 RESID 110 (T): H 8.603 8.603 8.198 0.405 RESID 111 (N): N 123.354 123.354 119.038 4.316 RESID 111 (N): HA 4.242 4.242 4.408 -0.166 RESID 111 (N): CA 53.093 53.093 55.673 -2.580 RESID 111 (N): CB 35.292 35.292 38.715 -3.423 RESID 111 (N): H 7.991 7.991 7.573 0.418 RESID 112 (L): N 118.291 118.291 117.359 0.932 RESID 112 (L): HA 4.182 4.182 4.114 0.068 RESID 112 (L): CA 52.653 52.653 56.277 -3.624 RESID 112 (L): CB 39.738 39.738 42.428 -2.690 RESID 112 (L): H 7.754 7.754 8.369 -0.615 RESID 113 (G): N 106.894 106.894 104.552 2.342 RESID 113 (G): CA 42.536 42.536 44.610 -2.074 RESID 113 (G): H 7.778 7.778 7.988 -0.210 RESID 114 (E): N 119.776 119.776 121.564 -1.788 RESID 114 (E): HA 4.267 4.267 4.496 -0.229 RESID 114 (E): CA 52.067 52.067 54.994 -2.927 RESID 114 (E): CB 26.616 26.616 31.657 -5.041 RESID 114 (E): H 7.957 7.957 8.563 -0.606 RESID 115 (K): N 124.429 124.429 121.178 3.251 RESID 115 (K): HA 4.255 4.255 4.487 -0.232 RESID 115 (K): CA 52.848 52.848 54.557 -1.709 RESID 115 (K): CB 30.518 30.518 33.324 -2.806 RESID 115 (K): H 8.591 8.591 8.399 0.192 RESID 116 (L): N 124.724 124.724 126.025 -1.301 RESID 116 (L): HA 4.690 4.690 4.837 -0.147 RESID 116 (L): CA 51.089 51.089 54.149 -3.060 RESID 116 (L): CB 42.588 42.588 44.753 -2.165 RESID 116 (L): H 8.066 8.066 8.505 -0.439 RESID 117 (T): N 113.912 113.912 117.900 -3.988 RESID 117 (T): HA 4.302 4.302 4.307 -0.005 RESID 117 (T): CA 57.834 57.834 62.602 -4.768 RESID 117 (T): CB 68.580 68.580 70.757 -2.177 RESID 117 (T): H 9.165 9.165 8.869 0.296 RESID 118 (D): N 120.787 120.787 119.975 0.812 RESID 118 (D): HA 4.061 4.061 4.426 -0.365 RESID 118 (D): CA 55.243 55.243 57.745 -2.502 RESID 118 (D): CB 37.002 37.002 40.978 -3.976 RESID 118 (D): H 8.860 8.860 8.776 0.084 RESID 119 (E): N 119.091 119.091 117.278 1.813 RESID 119 (E): HA 3.892 3.892 4.269 -0.377 RESID 119 (E): CA 57.149 57.149 57.543 -0.394 RESID 119 (E): CB 25.931 25.931 29.301 -3.370 RESID 119 (E): H 8.618 8.618 8.675 -0.057 RESID 120 (E): N 120.037 120.037 117.478 2.559 RESID 120 (E): HA 3.880 3.880 4.243 -0.363 RESID 120 (E): CA 56.319 56.319 57.805 -1.486 RESID 120 (E): CB 25.830 25.830 29.783 -3.953 RESID 120 (E): H 7.659 7.659 8.409 -0.750 RESID 121 (V): N 122.512 122.512 114.843 7.669 RESID 121 (V): HA 3.385 3.385 3.977 -0.592 RESID 121 (V): CA 64.090 64.090 63.818 0.272 RESID 121 (V): CB 28.680 28.680 32.083 -3.403 RESID 121 (V): H 7.887 7.887 7.281 0.606 RESID 122 (D): N 119.993 119.993 119.146 0.847 RESID 122 (D): HA 4.157 4.157 4.433 -0.276 RESID 122 (D): CA 54.901 54.901 56.391 -1.490 RESID 122 (D): CB 37.572 37.572 39.648 -2.076 RESID 122 (D): H 7.973 7.973 8.340 -0.367 RESID 123 (E): N 119.521 119.521 113.709 5.812 RESID 123 (E): HA 3.880 3.880 4.430 -0.550 RESID 123 (E): CA 56.612 56.612 56.919 -0.307 RESID 123 (E): CB 26.172 26.172 30.388 -4.216 RESID 123 (E): H 7.903 7.903 8.054 -0.151 RESID 124 (M): N 118.961 118.961 120.415 -1.454 RESID 124 (M): HA 3.892 3.892 4.250 -0.358 RESID 124 (M): CA 56.905 56.905 58.007 -1.102 RESID 124 (M): CB 29.250 29.250 32.851 -3.601 RESID 124 (M): H 7.496 7.496 7.712 -0.216 RESID 125 (I): N 117.801 117.801 117.977 -0.176 RESID 125 (I): HA 3.409 3.409 3.852 -0.443 RESID 125 (I): CA 60.131 60.131 64.141 -4.010 RESID 125 (I): CB 33.240 33.240 38.211 -4.971 RESID 125 (I): H 7.762 7.762 7.783 -0.021 RESID 126 (R): N 117.729 117.729 118.447 -0.718 RESID 126 (R): HA 3.883 3.883 3.953 -0.070 RESID 126 (R): CA 56.673 56.673 59.362 -2.689 RESID 126 (R): CB 29.478 29.478 30.019 -0.541 RESID 126 (R): H 8.055 8.055 8.608 -0.553 RESID 127 (E): N 117.539 117.539 117.201 0.338 RESID 127 (E): HA 3.861 3.861 4.104 -0.243 RESID 127 (E): CA 56.319 56.319 58.409 -2.090 RESID 127 (E): CB 26.286 26.286 29.146 -2.860 RESID 127 (E): H 7.700 7.700 7.684 0.016 RESID 128 (A): N 116.677 116.677 119.615 -2.938 RESID 128 (A): HA 4.500 4.500 4.395 0.105 RESID 128 (A): CA 48.205 48.205 51.716 -3.511 RESID 128 (A): CB 19.633 19.633 20.571 -0.938 RESID 128 (A): H 7.223 7.223 7.540 -0.317 RESID 129 (D): N 118.030 118.030 119.356 -1.326 RESID 129 (D): HA 4.460 4.460 4.879 -0.419 RESID 129 (D): CA 51.485 51.485 56.069 -4.584 RESID 129 (D): CB 38.195 38.195 41.248 -3.053 RESID 129 (D): H 7.895 7.895 8.441 -0.546 RESID 130 (I): N 127.693 127.693 126.488 1.205 RESID 130 (I): HA 3.797 3.797 4.110 -0.313 RESID 130 (I): CA 60.522 60.522 62.141 -1.619 RESID 130 (I): CB 36.090 36.090 38.020 -1.931 RESID 130 (I): H 8.148 8.148 9.081 -0.933 RESID 131 (D): N 116.409 116.409 118.148 -1.739 RESID 131 (D): HA 4.376 4.376 4.682 -0.306 RESID 131 (D): CA 51.187 51.187 54.419 -3.232 RESID 131 (D): CB 37.468 37.468 42.170 -4.702 RESID 131 (D): H 8.288 8.288 8.006 0.282 RESID 132 (G): N 108.363 108.363 108.399 -0.036 RESID 132 (G): CA 44.638 44.638 45.377 -0.739 RESID 132 (G): H 7.630 7.630 7.750 -0.120 RESID 133 (D): N 120.183 120.183 120.086 0.097 RESID 133 (D): HA 4.329 4.329 4.543 -0.214 RESID 133 (D): CA 50.942 50.942 55.264 -4.322 RESID 133 (D): CB 37.458 37.458 41.745 -4.287 RESID 133 (D): H 8.298 8.298 8.701 -0.403 RESID 134 (G): N 112.149 112.149 108.526 3.623 RESID 134 (G): CA 43.122 43.122 45.060 -1.938 RESID 134 (G): H 10.079 10.079 7.986 2.093 RESID 135 (Q): N 115.069 115.069 117.756 -2.687 RESID 135 (Q): HA 4.844 4.844 4.562 0.282 RESID 135 (Q): CA 50.454 50.454 54.401 -3.947 RESID 135 (Q): CB 30.614 30.614 31.055 -0.441 RESID 135 (Q): H 7.922 7.922 7.782 0.140 RESID 136 (V): N 125.107 125.107 126.566 -1.459 RESID 136 (V): HA 5.096 5.096 4.480 0.616 RESID 136 (V): CA 58.713 58.713 63.419 -4.705 RESID 136 (V): CB 31.416 31.416 32.013 -0.597 RESID 136 (V): H 9.046 9.046 8.076 0.970 RESID 137 (N): N 128.858 128.858 125.654 3.204 RESID 137 (N): HA 5.226 5.226 5.077 0.149 RESID 137 (N): CA 48.352 48.352 53.074 -4.722 RESID 137 (N): CB 35.640 35.640 40.031 -4.391 RESID 137 (N): H 9.458 9.458 9.368 0.090 RESID 138 (Y): N 118.481 118.481 121.425 -2.944 RESID 138 (Y): HA 3.603 3.603 4.545 -0.942 RESID 138 (Y): CA 59.669 59.669 62.087 -2.418 RESID 138 (Y): CB 37.572 37.572 38.267 -0.695 RESID 138 (Y): H 8.235 8.235 9.012 -0.777 RESID 139 (E): N 118.474 118.474 117.791 0.683 RESID 139 (E): HA 3.868 3.868 3.514 0.354 RESID 139 (E): CA 57.540 57.540 59.006 -1.466 RESID 139 (E): CB 26.274 26.274 28.340 -2.066 RESID 139 (E): H 8.067 8.067 9.064 -0.997 RESID 140 (E): N 119.279 119.279 119.075 0.204 RESID 140 (E): HA 3.880 3.880 4.218 -0.338 RESID 140 (E): CA 56.025 56.025 58.327 -2.302 RESID 140 (E): CB 26.274 26.274 29.637 -3.363 RESID 140 (E): H 8.742 8.742 8.467 0.275 RESID 141 (F): N 124.141 124.141 119.993 4.148 RESID 141 (F): HA 3.602 3.602 4.206 -0.604 RESID 141 (F): CA 59.447 59.447 60.796 -1.349 RESID 141 (F): CB 37.686 37.686 39.194 -1.508 RESID 141 (F): H 8.593 8.593 7.599 0.994 RESID 142 (V): N 118.383 118.383 119.271 -0.888 RESID 142 (V): HA 2.986 2.986 3.946 -0.960 RESID 142 (V): CA 64.432 64.432 65.207 -0.775 RESID 142 (V): CB 28.908 28.908 32.227 -3.319 RESID 142 (V): H 8.776 8.776 8.017 0.759 RESID 143 (Q): N 119.891 119.891 120.363 -0.472 RESID 143 (Q): HA 3.671 3.671 3.896 -0.225 RESID 143 (Q): CA 56.514 56.514 59.015 -2.501 RESID 143 (Q): CB 25.246 25.246 28.527 -3.281 RESID 143 (Q): H 7.787 7.787 7.643 0.144 RESID 144 (M): N 118.429 118.429 116.392 2.037 RESID 144 (M): HA 3.892 3.892 4.224 -0.332 RESID 144 (M): CA 55.683 55.683 57.025 -1.342 RESID 144 (M): CB 28.110 28.110 31.933 -3.823 RESID 144 (M): H 7.450 7.450 7.560 -0.110 RESID 145 (M): N 114.145 114.145 115.993 -1.848 RESID 145 (M): HA 3.905 3.905 4.341 -0.436 RESID 145 (M): CA 53.630 53.630 57.657 -4.027 RESID 145 (M): CB 29.592 29.592 32.983 -3.391 RESID 145 (M): H 7.724 7.724 7.871 -0.147 RESID 146 (T): N 108.482 108.482 113.850 -5.368 RESID 146 (T): HA 4.170 4.170 4.386 -0.216 RESID 146 (T): CA 59.251 59.251 62.382 -3.131 RESID 146 (T): CB 67.896 67.896 70.275 -2.379 RESID 146 (T): H 7.700 7.700 7.619 0.081 RESID 147 (A): N 126.469 126.469 126.609 -0.140 RESID 147 (A): HA 4.095 4.095 3.985 0.110 RESID 147 (A): CA 50.307 50.307 54.341 -4.034 RESID 147 (A): CB 16.336 16.336 19.039 -2.703 RESID 147 (A): H 7.291 7.291 8.774 -1.483 N HA C CA CB H RESID 4 (L): 0.397 -0.481 ----- -2.407 -2.194 -0.906 RESID 5 (T): -0.416 -0.209 ----- -0.783 -2.718 0.501 RESID 6 (E): -1.243 -0.231 ----- -2.550 -2.789 0.317 RESID 7 (E): 1.174 -0.051 ----- -2.550 -2.400 -0.177 RESID 8 (Q): 2.477 -0.132 ----- -1.275 -1.730 0.156 RESID 9 (I): -2.058 -0.015 ----- 0.359 -0.945 0.801 RESID 10 (A): -0.228 -0.156 ----- -2.021 -3.883 -0.295 RESID 11 (E): 4.636 -1.055 ----- -0.133 -4.165 -0.019 RESID 12 (F): -0.411 0.112 ----- -3.270 -4.841 -0.480 RESID 13 (K): 1.305 0.151 ----- -1.428 -2.507 0.817 RESID 14 (E): -0.612 -0.239 ----- -2.223 -2.762 -0.205 RESID 15 (A): -1.316 0.016 ----- -2.054 -2.323 -1.099 RESID 16 (F): 2.804 -0.393 ----- 0.364 -2.946 1.092 RESID 17 (S): -4.581 0.208 ----- -1.816 -2.349 0.511 RESID 18 (L): 0.379 -0.415 ----- -2.073 -3.471 -0.865 RESID 19 (F): 0.911 -0.619 ----- -0.813 -7.872 -0.180 RESID 20 (D): 0.451 0.311 ----- -3.039 -1.190 -0.635 RESID 21 (K): 3.817 -0.382 ----- -1.315 -2.800 0.135 RESID 22 (D): -3.166 -0.118 ----- -4.263 -4.072 0.407 RESID 23 (G): 2.948 ----- ----- -1.657 ----- -0.524 RESID 24 (D): -0.177 -0.384 ----- -2.394 -3.451 0.617 RESID 25 (G): 3.097 ----- ----- -3.190 ----- 1.627 RESID 26 (T): -6.476 0.561 ----- -3.502 -1.546 -0.307 RESID 27 (I): -6.333 -0.556 ----- -2.151 -3.190 0.245 RESID 28 (T): -4.531 0.662 ----- -4.722 -1.638 0.055 RESID 29 (T): -2.603 -0.199 ----- -1.161 -2.863 -0.385 RESID 30 (K): -1.934 -0.058 ----- -2.987 -2.486 -1.041 RESID 31 (E): 2.029 -0.148 ----- 0.914 -3.182 -0.620 RESID 32 (L): -1.799 0.124 ----- -2.529 -2.356 -0.245 RESID 33 (G): 0.790 ----- ----- -1.878 ----- 0.312 RESID 34 (T): -0.696 -0.093 ----- -2.072 -2.827 0.059 RESID 35 (V): 1.083 -0.534 ----- -1.808 -2.282 0.506 RESID 36 (M): 0.116 -0.238 ----- -2.176 -6.683 0.419 RESID 37 (R): -0.002 -0.642 ----- -2.574 -3.029 0.104 RESID 38 (S): 1.625 -0.119 ----- -1.573 4.485 -0.239 RESID 39 (L): 2.146 0.011 ----- -3.294 -2.052 -0.034 RESID 40 (G): 0.912 ----- ----- -1.701 ----- -0.121 RESID 41 (Q): -3.184 -0.052 ----- -2.843 0.867 0.059 RESID 42 (N): -4.943 -0.040 ----- -1.717 -2.400 -0.162 RESID 44 (T): -1.780 -0.319 ----- -3.078 -2.585 0.747 RESID 45 (E): -2.046 -0.305 ----- -1.846 -3.014 -0.147 RESID 46 (A): -2.106 -0.344 ----- -2.335 -2.814 0.188 RESID 47 (E): 0.459 -0.171 ----- -2.019 -2.833 -0.871 RESID 48 (L): 0.191 -0.307 ----- -2.085 -1.900 0.510 RESID 49 (Q): 0.574 -0.420 ----- -0.944 -2.096 0.260 RESID 50 (D): -2.200 -0.315 ----- -2.314 -3.609 0.110 RESID 51 (M): 0.322 -0.525 ----- -0.426 -3.447 -0.550 RESID 52 (I): -1.353 -0.471 ----- -2.394 -2.523 0.505 RESID 53 (N): 0.843 -0.227 ----- -2.927 -3.349 0.529 RESID 54 (E): -0.897 -0.206 ----- -1.966 -3.704 -0.117 RESID 55 (V): -5.681 0.202 ----- -6.056 -2.196 -0.719 RESID 56 (D): 1.257 -0.138 ----- -3.405 -2.951 0.379 RESID 57 (A): 3.851 -0.298 ----- -1.030 -3.967 0.079 RESID 58 (D): -4.535 -0.261 ----- -3.553 -5.123 0.592 RESID 59 (G): 0.311 ----- ----- -0.976 ----- -0.860 RESID 60 (N): 1.695 0.008 ----- -0.697 -1.169 1.043 RESID 61 (G): 2.095 ----- ----- -2.946 ----- 1.767 RESID 62 (T): -0.929 -0.088 ----- -0.976 -4.691 0.043 RESID 63 (I): -2.734 -0.691 ----- 1.502 -4.186 0.128 RESID 64 (D): -5.295 -0.217 ----- -5.207 -4.572 -0.300 RESID 65 (F): 0.105 -1.085 ----- -3.317 -3.017 0.523 RESID 67 (E): 2.614 -0.427 ----- -0.003 -2.897 -0.452 RESID 68 (F): 0.870 -0.468 ----- -2.270 -3.018 0.761 RESID 69 (L): -0.543 -0.901 ----- -3.261 -3.559 0.484 RESID 70 (T): 0.032 -0.218 ----- -2.545 -2.812 -0.401 RESID 71 (M): 1.417 -0.083 ----- -2.912 -2.232 0.284 RESID 72 (M): 0.497 -0.237 ----- -4.317 -3.442 0.411 RESID 73 (A): -0.463 -0.205 ----- -2.465 -3.486 0.009 RESID 74 (R): -0.089 -0.307 ----- -2.257 -1.900 -0.566 RESID 75 (K): -0.501 -0.156 ----- -3.364 -6.305 -0.186 RESID 76 (M): 5.398 -0.558 ----- -3.168 -5.125 0.524 RESID 77 (K): 0.147 -0.322 ----- -2.386 -5.198 -0.393 RESID 78 (D): 6.910 -0.466 ----- -2.608 -1.056 0.399 RESID 79 (T): -0.494 0.047 ----- -5.167 -2.341 -0.153 RESID 80 (D): 2.209 -0.533 ----- -3.097 -6.295 0.482 RESID 81 (S): -0.796 -0.076 ----- -3.224 -2.680 -0.342 RESID 82 (E): 0.696 -0.492 ----- -1.833 0.534 0.179 RESID 83 (E): 0.460 -0.188 ----- -1.936 0.242 -0.553 RESID 84 (E): -0.845 -0.586 ----- -2.312 -3.721 0.341 RESID 85 (I): 3.227 -0.370 ----- -1.972 -3.083 0.544 RESID 86 (R): 1.703 0.041 ----- -1.773 -2.563 0.509 RESID 87 (E): 0.033 -0.326 ----- -2.109 -3.383 0.096 RESID 88 (A): -1.541 -0.318 ----- -2.542 -3.275 -0.353 RESID 89 (F): 1.133 -1.333 ----- -0.860 -2.158 0.992 RESID 90 (R): -2.409 -0.377 ----- -1.205 -2.377 0.187 RESID 91 (V): 0.081 -0.739 ----- -1.850 -3.973 -0.374 RESID 92 (F): -3.359 -0.519 ----- -2.229 -1.795 -1.648 RESID 93 (D): -3.436 0.011 ----- -5.759 -4.804 0.068 RESID 94 (K): 0.946 -0.322 ----- -2.292 -3.088 -0.228 RESID 95 (D): -3.559 -0.095 ----- -4.025 -3.785 -0.145 RESID 96 (G): 2.607 ----- ----- -1.849 ----- -0.691 RESID 97 (N): 1.379 -0.264 ----- -2.999 -4.072 0.141 RESID 98 (G): 5.410 ----- ----- -2.893 ----- 2.658 RESID 99 (Y): -3.488 -0.255 ----- -2.177 0.750 0.081 RESID 100 (I): 0.582 0.341 ----- -2.739 -0.723 1.512 RESID 101 (S): 1.375 0.408 ----- -5.895 -0.414 0.957 RESID 102 (A): -2.233 -0.373 ----- -1.691 -3.512 0.482 RESID 103 (A): -0.821 -0.384 ----- -1.701 -3.614 -0.192 RESID 104 (E): -0.054 -0.323 ----- -1.962 -3.276 0.040 RESID 105 (L): 0.494 -0.442 ----- -2.402 -2.823 -0.172 RESID 106 (R): -0.913 -0.180 ----- -3.224 0.888 1.137 RESID 107 (H): 0.026 -0.522 ----- -2.962 -3.191 -0.425 RESID 108 (V): -2.253 -0.091 ----- -2.379 -2.822 -0.809 RESID 109 (M): -2.771 0.224 ----- -5.286 -2.490 -0.372 RESID 110 (T): 3.274 -0.136 ----- -2.191 -2.309 0.405 RESID 111 (N): 4.316 -0.166 ----- -2.580 -3.423 0.418 RESID 112 (L): 0.932 0.068 ----- -3.624 -2.690 -0.615 RESID 113 (G): 2.342 ----- ----- -2.074 ----- -0.210 RESID 114 (E): -1.788 -0.229 ----- -2.927 -5.041 -0.606 RESID 115 (K): 3.251 -0.232 ----- -1.709 -2.806 0.192 RESID 116 (L): -1.301 -0.147 ----- -3.060 -2.165 -0.439 RESID 117 (T): -3.988 -0.005 ----- -4.768 -2.177 0.296 RESID 118 (D): 0.812 -0.365 ----- -2.502 -3.976 0.084 RESID 119 (E): 1.813 -0.377 ----- -0.394 -3.370 -0.057 RESID 120 (E): 2.559 -0.363 ----- -1.486 -3.953 -0.750 RESID 121 (V): 7.669 -0.592 ----- 0.272 -3.403 0.606 RESID 122 (D): 0.847 -0.276 ----- -1.490 -2.076 -0.367 RESID 123 (E): 5.812 -0.550 ----- -0.307 -4.216 -0.151 RESID 124 (M): -1.454 -0.358 ----- -1.102 -3.601 -0.216 RESID 125 (I): -0.176 -0.443 ----- -4.010 -4.971 -0.021 RESID 126 (R): -0.718 -0.070 ----- -2.689 -0.541 -0.553 RESID 127 (E): 0.338 -0.243 ----- -2.090 -2.860 0.016 RESID 128 (A): -2.938 0.105 ----- -3.511 -0.938 -0.317 RESID 129 (D): -1.326 -0.419 ----- -4.584 -3.053 -0.546 RESID 130 (I): 1.205 -0.313 ----- -1.619 -1.931 -0.933 RESID 131 (D): -1.739 -0.306 ----- -3.232 -4.702 0.282 RESID 132 (G): -0.036 ----- ----- -0.739 ----- -0.120 RESID 133 (D): 0.097 -0.214 ----- -4.322 -4.287 -0.403 RESID 134 (G): 3.623 ----- ----- -1.938 ----- 2.093 RESID 135 (Q): -2.687 0.282 ----- -3.947 -0.441 0.140 RESID 136 (V): -1.459 0.616 ----- -4.705 -0.597 0.970 RESID 137 (N): 3.204 0.149 ----- -4.722 -4.391 0.090 RESID 138 (Y): -2.944 -0.942 ----- -2.418 -0.695 -0.777 RESID 139 (E): 0.683 0.354 ----- -1.466 -2.066 -0.997 RESID 140 (E): 0.204 -0.338 ----- -2.302 -3.363 0.275 RESID 141 (F): 4.148 -0.604 ----- -1.349 -1.508 0.994 RESID 142 (V): -0.888 -0.960 ----- -0.775 -3.319 0.759 RESID 143 (Q): -0.472 -0.225 ----- -2.501 -3.281 0.144 RESID 144 (M): 2.037 -0.332 ----- -1.342 -3.823 -0.110 RESID 145 (M): -1.848 -0.436 ----- -4.027 -3.391 -0.147 RESID 146 (T): -5.368 -0.216 ----- -3.131 -2.379 0.081 RESID 147 (A): -0.140 0.110 ----- -4.034 -2.703 -1.483 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 143 Average Difference: 0.024 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 154 Average Difference: 0.193 +/- 0.328 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: 2.717 ppm Count: 143 Average Difference: 2.374 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 3.231 ppm Count: 132 Average Difference: 2.834 +/- 1.558 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 143 Average Difference: -0.051 +/- 0.639 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 122.179 -4.059 RESID 3 (Q): HA 4.688 4.688 4.613 0.075 RESID 3 (Q): CA 53.500 53.500 55.243 -1.743 RESID 3 (Q): CB 29.475 29.475 30.393 -0.918 RESID 3 (Q): H 8.134 8.134 8.463 -0.329 RESID 4 (L): N 121.407 121.407 122.461 -1.054 RESID 4 (L): HA 4.460 4.460 4.512 -0.052 RESID 4 (L): CA 51.650 51.650 55.139 -3.489 RESID 4 (L): CB 40.715 40.715 41.905 -1.190 RESID 4 (L): H 8.202 8.202 9.306 -1.104 RESID 5 (T): N 112.733 112.733 109.836 2.897 RESID 5 (T): HA 4.265 4.265 4.473 -0.208 RESID 5 (T): CA 59.433 59.433 60.181 -0.748 RESID 5 (T): CB 67.475 67.475 70.857 -3.382 RESID 5 (T): H 8.691 8.691 7.519 1.172 RESID 6 (E): N 119.971 119.971 119.552 0.419 RESID 6 (E): HA 3.854 3.854 3.971 -0.117 RESID 6 (E): CA 56.756 56.756 59.030 -2.274 RESID 6 (E): CB 26.508 26.508 29.324 -2.816 RESID 6 (E): H 8.953 8.953 8.857 0.096 RESID 7 (E): N 119.133 119.133 118.756 0.377 RESID 7 (E): HA 3.898 3.898 3.956 -0.058 RESID 7 (E): CA 56.756 56.756 59.186 -2.430 RESID 7 (E): CB 26.279 26.279 28.714 -2.435 RESID 7 (E): H 8.653 8.653 8.475 0.178 RESID 8 (Q): N 120.207 120.207 117.844 2.363 RESID 8 (Q): HA 3.957 3.957 4.283 -0.326 RESID 8 (Q): CA 57.099 57.099 58.084 -0.985 RESID 8 (Q): CB 26.737 26.737 28.548 -1.811 RESID 8 (Q): H 7.645 7.645 7.521 0.124 RESID 9 (I): N 118.171 118.171 119.709 -1.538 RESID 9 (I): HA 3.354 3.354 3.668 -0.314 RESID 9 (I): CA 62.714 62.714 64.617 -1.903 RESID 9 (I): CB 35.216 35.216 37.707 -2.491 RESID 9 (I): H 8.153 8.153 7.489 0.664 RESID 10 (A): N 120.124 120.124 120.181 -0.057 RESID 10 (A): HA 3.966 3.966 3.992 -0.026 RESID 10 (A): CA 52.746 52.746 55.108 -2.362 RESID 10 (A): CB 15.165 15.165 19.109 -3.944 RESID 10 (A): H 7.835 7.835 8.287 -0.452 RESID 11 (E): N 119.983 119.983 114.662 5.321 RESID 11 (E): HA 3.904 3.904 4.639 -0.735 RESID 11 (E): CA 56.560 56.560 56.844 -0.284 RESID 11 (E): CB 27.425 27.425 31.505 -4.080 RESID 11 (E): H 7.706 7.706 7.782 -0.076 RESID 12 (F): N 119.907 119.907 120.134 -0.227 RESID 12 (F): HA 4.726 4.726 4.395 0.331 RESID 12 (F): CA 55.839 55.839 61.675 -5.836 RESID 12 (F): CB 33.955 33.955 38.742 -4.787 RESID 12 (F): H 8.728 8.728 8.013 0.715 RESID 13 (K): N 121.208 121.208 119.249 1.959 RESID 13 (K): HA 3.904 3.904 4.036 -0.132 RESID 13 (K): CA 57.290 57.290 59.131 -1.841 RESID 13 (K): CB 30.174 30.174 32.203 -2.029 RESID 13 (K): H 9.161 9.161 7.969 1.192 RESID 14 (E): N 120.226 120.226 120.295 -0.069 RESID 14 (E): HA 3.953 3.953 4.202 -0.249 RESID 14 (E): CA 56.460 56.460 59.023 -2.563 RESID 14 (E): CB 26.623 26.623 29.024 -2.401 RESID 14 (E): H 7.980 7.980 8.133 -0.153 RESID 15 (A): N 120.572 120.572 121.760 -1.188 RESID 15 (A): HA 4.170 4.170 4.157 0.013 RESID 15 (A): CA 52.750 52.750 54.737 -1.987 RESID 15 (A): CB 16.425 16.425 18.443 -2.018 RESID 15 (A): H 7.563 7.563 7.898 -0.335 RESID 16 (F): N 117.784 117.784 116.130 1.654 RESID 16 (F): HA 3.904 3.904 4.373 -0.469 RESID 16 (F): CA 59.540 59.540 60.301 -0.761 RESID 16 (F): CB 36.820 36.820 40.201 -3.381 RESID 16 (F): H 8.453 8.453 7.553 0.900 RESID 17 (S): N 110.774 110.774 114.201 -3.427 RESID 17 (S): HA 4.086 4.086 4.291 -0.205 RESID 17 (S): CA 58.560 58.560 59.465 -0.904 RESID 17 (S): CB 60.651 60.651 63.343 -2.692 RESID 17 (S): H 8.351 8.351 8.445 -0.094 RESID 18 (L): N 120.947 120.947 121.267 -0.320 RESID 18 (L): HA 3.614 3.614 4.105 -0.491 RESID 18 (L): CA 55.839 55.839 58.155 -2.316 RESID 18 (L): CB 39.111 39.111 42.556 -3.445 RESID 18 (L): H 7.278 7.278 8.416 -1.138 RESID 19 (F): N 114.458 114.458 113.777 0.681 RESID 19 (F): HA 3.904 3.904 4.557 -0.653 RESID 19 (F): CA 56.870 56.870 57.595 -0.725 RESID 19 (F): CB 33.841 33.841 41.217 -7.376 RESID 19 (F): H 7.304 7.304 7.677 -0.373 RESID 20 (D): N 122.233 122.233 121.568 0.665 RESID 20 (D): HA 4.874 4.874 4.536 0.338 RESID 20 (D): CA 50.454 50.454 53.592 -3.138 RESID 20 (D): CB 37.622 37.622 38.895 -1.273 RESID 20 (D): H 7.233 7.233 8.058 -0.825 RESID 21 (K): N 123.433 123.433 120.203 3.230 RESID 21 (K): HA 3.771 3.771 4.239 -0.468 RESID 21 (K): CA 56.025 56.025 57.306 -1.281 RESID 21 (K): CB 29.601 29.601 32.463 -2.862 RESID 21 (K): H 8.007 8.007 8.001 0.006 RESID 22 (D): N 116.890 116.890 120.054 -3.164 RESID 22 (D): HA 4.400 4.400 4.514 -0.114 RESID 22 (D): CA 50.683 50.683 54.952 -4.269 RESID 22 (D): CB 37.049 37.049 41.096 -4.047 RESID 22 (D): H 8.641 8.641 8.259 0.382 RESID 23 (G): N 110.068 110.068 107.231 2.837 RESID 23 (G): CA 43.745 43.745 45.315 -1.570 RESID 23 (G): H 7.938 7.938 8.345 -0.407 RESID 24 (D): N 120.219 120.219 120.435 -0.216 RESID 24 (D): HA 4.367 4.367 4.672 -0.305 RESID 24 (D): CA 51.040 51.040 53.709 -2.669 RESID 24 (D): CB 37.438 37.438 41.043 -3.605 RESID 24 (D): H 8.723 8.723 8.142 0.581 RESID 25 (G): N 111.889 111.889 109.036 2.853 RESID 25 (G): CA 42.680 42.680 45.627 -2.947 RESID 25 (G): H 10.132 10.132 8.430 1.702 RESID 26 (T): N 109.844 109.844 116.503 -6.659 RESID 26 (T): HA 5.386 5.386 4.209 1.177 RESID 26 (T): CA 56.950 56.950 59.829 -2.879 RESID 26 (T): CB 70.234 70.234 71.863 -1.629 RESID 26 (T): H 7.507 7.507 7.654 -0.147 RESID 27 (I): N 110.289 110.289 116.781 -6.492 RESID 27 (I): HA 3.891 3.891 4.316 -0.425 RESID 27 (I): CA 58.360 58.360 60.627 -2.267 RESID 27 (I): CB 35.559 35.559 38.512 -2.953 RESID 27 (I): H 8.191 8.191 8.239 -0.048 RESID 28 (T): N 110.507 110.507 115.616 -5.109 RESID 28 (T): HA 4.895 4.895 4.212 0.683 RESID 28 (T): CA 57.787 57.787 62.406 -4.619 RESID 28 (T): CB 68.099 68.099 69.772 -1.673 RESID 28 (T): H 8.265 8.265 8.150 0.115 RESID 29 (T): N 112.331 112.331 115.024 -2.693 RESID 29 (T): HA 3.941 3.941 4.095 -0.154 RESID 29 (T): CA 63.840 63.840 65.465 -1.625 RESID 29 (T): CB 65.807 65.807 68.729 -2.922 RESID 29 (T): H 8.225 8.225 8.533 -0.308 RESID 30 (K): N 118.985 118.985 120.637 -1.652 RESID 30 (K): HA 3.965 3.965 4.069 -0.104 RESID 30 (K): CA 55.839 55.839 58.890 -3.051 RESID 30 (K): CB 29.372 29.372 32.115 -2.743 RESID 30 (K): H 7.559 7.559 8.579 -1.020 RESID 31 (E): N 117.233 117.233 116.126 1.107 RESID 31 (E): HA 3.965 3.965 4.220 -0.255 RESID 31 (E): CA 57.140 57.140 56.535 0.605 RESID 31 (E): CB 26.393 26.393 30.044 -3.651 RESID 31 (E): H 7.431 7.431 8.055 -0.624 RESID 32 (L): N 120.701 120.701 122.769 -2.068 RESID 32 (L): HA 3.880 3.880 3.927 -0.047 RESID 32 (L): CA 55.520 55.520 58.010 -2.490 RESID 32 (L): CB 39.226 39.226 41.444 -2.218 RESID 32 (L): H 7.270 7.270 7.565 -0.295 RESID 33 (G): N 105.217 105.217 105.415 -0.198 RESID 33 (G): CA 45.642 45.642 47.536 -1.894 RESID 33 (G): H 8.737 8.737 8.443 0.294 RESID 34 (T): N 118.196 118.196 118.265 -0.069 RESID 34 (T): HA 3.916 3.916 4.065 -0.149 RESID 34 (T): CA 63.859 63.859 65.933 -2.074 RESID 34 (T): CB 65.807 65.807 68.396 -2.589 RESID 34 (T): H 7.446 7.446 7.324 0.122 RESID 35 (V): N 122.546 122.546 121.486 1.060 RESID 35 (V): HA 3.373 3.373 3.857 -0.484 RESID 35 (V): CA 64.088 64.088 65.041 -0.953 RESID 35 (V): CB 28.799 28.799 30.409 -1.610 RESID 35 (V): H 7.889 7.889 7.546 0.343 RESID 36 (M): N 118.307 118.307 117.601 0.706 RESID 36 (M): HA 3.880 3.880 4.293 -0.413 RESID 36 (M): CA 56.870 56.870 57.151 -0.282 RESID 36 (M): CB 26.279 26.279 32.300 -6.021 RESID 36 (M): H 8.386 8.386 8.016 0.370 RESID 37 (R): N 119.233 119.233 119.440 -0.207 RESID 37 (R): HA 3.904 3.904 4.589 -0.685 RESID 37 (R): CA 56.170 56.170 58.474 -2.304 RESID 37 (R): CB 27.310 27.310 30.255 -2.945 RESID 37 (R): H 8.451 8.451 8.324 0.127 RESID 38 (S): N 118.720 118.720 117.139 1.581 RESID 38 (S): HA 4.176 4.176 4.284 -0.108 RESID 38 (S): CA 59.250 59.250 61.437 -2.187 RESID 38 (S): CB 67.411 67.411 62.894 4.517 RESID 38 (S): H 8.040 8.040 8.334 -0.294 RESID 39 (L): N 120.896 120.896 118.378 2.518 RESID 39 (L): HA 4.460 4.460 4.392 0.068 RESID 39 (L): CA 51.330 51.330 54.719 -3.389 RESID 39 (L): CB 40.257 40.257 42.248 -1.990 RESID 39 (L): H 7.263 7.263 7.405 -0.142 RESID 40 (G): N 106.917 106.917 105.704 1.213 RESID 40 (G): CA 42.880 42.880 44.546 -1.666 RESID 40 (G): H 7.841 7.841 7.967 -0.126 RESID 41 (Q): N 117.171 117.171 119.842 -2.671 RESID 41 (Q): HA 4.243 4.243 4.250 -0.007 RESID 41 (Q): CA 52.631 52.631 55.404 -2.773 RESID 41 (Q): CB 30.747 30.747 29.802 0.945 RESID 41 (Q): H 7.687 7.687 7.734 -0.047 RESID 42 (N): N 116.423 116.423 120.871 -4.448 RESID 42 (N): HA 5.016 5.016 5.012 0.004 RESID 42 (N): CA 48.640 48.640 50.260 -1.619 RESID 42 (N): CB 36.591 36.591 38.724 -2.133 RESID 42 (N): H 8.601 8.601 8.640 -0.039 RESID 44 (T): N 113.033 113.033 113.970 -0.937 RESID 44 (T): HA 4.279 4.279 4.512 -0.233 RESID 44 (T): CA 57.640 57.640 61.120 -3.479 RESID 44 (T): CB 68.328 68.328 70.581 -2.253 RESID 44 (T): H 8.711 8.711 8.262 0.449 RESID 45 (E): N 120.233 120.233 122.909 -2.676 RESID 45 (E): HA 3.892 3.892 4.185 -0.293 RESID 45 (E): CA 56.756 56.756 58.967 -2.211 RESID 45 (E): CB 26.393 26.393 29.425 -3.032 RESID 45 (E): H 8.781 8.781 8.953 -0.172 RESID 46 (A): N 120.833 120.833 122.421 -1.588 RESID 46 (A): HA 3.868 3.868 4.202 -0.334 RESID 46 (A): CA 52.310 52.310 54.691 -2.381 RESID 46 (A): CB 15.394 15.394 18.234 -2.840 RESID 46 (A): H 8.251 8.251 8.141 0.110 RESID 47 (E): N 118.672 118.672 117.868 0.804 RESID 47 (E): HA 3.965 3.965 4.251 -0.286 RESID 47 (E): CA 56.641 56.641 58.622 -1.981 RESID 47 (E): CB 26.623 26.623 29.294 -2.671 RESID 47 (E): H 7.668 7.668 8.572 -0.904 RESID 48 (L): N 119.645 119.645 119.682 -0.037 RESID 48 (L): HA 3.892 3.892 4.175 -0.283 RESID 48 (L): CA 55.610 55.610 57.619 -2.009 RESID 48 (L): CB 39.340 39.340 41.468 -2.128 RESID 48 (L): H 8.244 8.244 7.745 0.499 RESID 49 (Q): N 117.446 117.446 117.340 0.106 RESID 49 (Q): HA 3.892 3.892 4.269 -0.377 RESID 49 (Q): CA 56.756 56.756 57.812 -1.056 RESID 49 (Q): CB 26.508 26.508 28.875 -2.367 RESID 49 (Q): H 7.980 7.980 7.808 0.172 RESID 50 (D): N 118.733 118.733 121.119 -2.386 RESID 50 (D): HA 4.267 4.267 4.575 -0.308 RESID 50 (D): CA 54.700 54.700 56.944 -2.244 RESID 50 (D): CB 37.622 37.622 41.238 -3.616 RESID 50 (D): H 7.761 7.761 7.653 0.108 RESID 51 (M): N 118.996 118.996 118.395 0.601 RESID 51 (M): HA 3.892 3.892 4.371 -0.479 RESID 51 (M): CA 56.560 56.560 58.930 -2.370 RESID 51 (M): CB 29.601 29.601 33.483 -3.882 RESID 51 (M): H 7.900 7.900 8.385 -0.485 RESID 52 (I): N 118.833 118.833 120.193 -1.360 RESID 52 (I): HA 3.348 3.348 3.783 -0.435 RESID 52 (I): CA 62.484 62.484 64.418 -1.934 RESID 52 (I): CB 35.330 35.330 37.586 -2.256 RESID 52 (I): H 8.261 8.261 7.674 0.587 RESID 53 (N): N 117.296 117.296 116.575 0.721 RESID 53 (N): HA 4.243 4.243 4.474 -0.231 RESID 53 (N): CA 53.090 53.090 56.004 -2.914 RESID 53 (N): CB 35.330 35.330 38.720 -3.390 RESID 53 (N): H 8.186 8.186 7.630 0.556 RESID 54 (E): N 117.133 117.133 117.756 -0.623 RESID 54 (E): HA 3.965 3.965 4.208 -0.243 RESID 54 (E): CA 56.412 56.412 58.151 -1.739 RESID 54 (E): CB 26.508 26.508 30.300 -3.792 RESID 54 (E): H 7.501 7.501 7.650 -0.149 RESID 55 (V): N 112.928 112.928 118.520 -5.592 RESID 55 (V): HA 4.194 4.194 4.037 0.157 RESID 55 (V): CA 59.505 59.505 65.236 -5.731 RESID 55 (V): CB 30.174 30.174 32.500 -2.326 RESID 55 (V): H 7.575 7.575 8.209 -0.634 RESID 56 (D): N 121.771 121.771 120.555 1.216 RESID 56 (D): HA 4.388 4.388 4.509 -0.121 RESID 56 (D): CA 50.990 50.990 54.297 -3.307 RESID 56 (D): CB 36.820 36.820 39.681 -2.861 RESID 56 (D): H 8.401 8.401 8.010 0.391 RESID 57 (A): N 124.771 124.771 121.100 3.671 RESID 57 (A): HA 4.001 4.001 4.285 -0.284 RESID 57 (A): CA 52.402 52.402 53.454 -1.052 RESID 57 (A): CB 15.280 15.280 19.180 -3.901 RESID 57 (A): H 8.097 8.097 8.066 0.031 RESID 58 (D): N 114.518 114.518 119.252 -4.734 RESID 58 (D): HA 4.400 4.400 4.653 -0.253 RESID 58 (D): CA 50.798 50.798 54.267 -3.469 RESID 58 (D): CB 36.934 36.934 41.906 -4.972 RESID 58 (D): H 8.376 8.376 7.812 0.564 RESID 59 (G): N 108.798 108.798 108.121 0.677 RESID 59 (G): CA 44.490 44.490 45.500 -1.010 RESID 59 (G): H 7.827 7.827 8.716 -0.889 RESID 60 (N): N 119.696 119.696 118.012 1.684 RESID 60 (N): HA 4.688 4.688 4.680 0.008 RESID 60 (N): CA 51.943 51.943 53.009 -1.066 RESID 60 (N): CB 38.424 38.424 39.368 -0.944 RESID 60 (N): H 9.253 9.253 8.211 1.042 RESID 61 (G): N 110.108 110.108 109.619 0.489 RESID 61 (G): CA 42.870 42.870 46.075 -3.205 RESID 61 (G): H 10.004 10.004 8.070 1.934 RESID 62 (T): N 110.533 110.533 112.655 -2.122 RESID 62 (T): HA 4.629 4.629 4.529 0.100 RESID 62 (T): CA 59.162 59.162 61.075 -1.913 RESID 62 (T): CB 67.526 67.526 72.547 -5.021 RESID 62 (T): H 7.481 7.481 7.416 0.065 RESID 63 (I): N 118.533 118.533 123.497 -4.964 RESID 63 (I): HA 3.783 3.783 4.293 -0.510 RESID 63 (I): CA 60.537 60.537 58.643 1.894 RESID 63 (I): CB 36.018 36.018 36.326 -0.308 RESID 63 (I): H 8.820 8.820 8.766 0.054 RESID 64 (D): N 122.928 122.928 126.293 -3.365 RESID 64 (D): HA 4.327 4.327 4.425 -0.098 RESID 64 (D): CA 51.027 51.027 56.573 -5.546 RESID 64 (D): CB 37.278 37.278 41.569 -4.291 RESID 64 (D): H 8.380 8.380 8.016 0.364 RESID 65 (F): N 118.559 118.559 118.956 -0.397 RESID 65 (F): HA 3.880 3.880 4.607 -0.727 RESID 65 (F): CA 56.870 56.870 60.806 -3.936 RESID 65 (F): CB 33.497 33.497 36.712 -3.215 RESID 65 (F): H 8.559 8.559 8.636 -0.077 RESID 67 (E): N 117.546 117.546 114.996 2.550 RESID 67 (E): HA 3.904 3.904 4.307 -0.403 RESID 67 (E): CA 56.870 56.870 57.483 -0.613 RESID 67 (E): CB 26.623 26.623 30.195 -3.572 RESID 67 (E): H 7.995 7.995 8.300 -0.305 RESID 68 (F): N 122.032 122.032 119.131 2.901 RESID 68 (F): HA 3.904 3.904 4.553 -0.649 RESID 68 (F): CA 59.047 59.047 58.440 0.607 RESID 68 (F): CB 36.934 36.934 38.538 -1.604 RESID 68 (F): H 8.377 8.377 7.894 0.483 RESID 69 (L): N 118.488 118.488 119.621 -1.133 RESID 69 (L): HA 3.179 3.179 3.591 -0.412 RESID 69 (L): CA 55.158 55.158 57.461 -2.303 RESID 69 (L): CB 38.195 38.195 41.117 -2.922 RESID 69 (L): H 8.393 8.393 7.402 0.991 RESID 70 (T): N 115.208 115.208 114.228 0.980 RESID 70 (T): HA 3.638 3.638 3.904 -0.266 RESID 70 (T): CA 63.630 63.630 65.706 -2.076 RESID 70 (T): CB 65.578 65.578 67.983 -2.405 RESID 70 (T): H 7.658 7.658 7.959 -0.301 RESID 71 (M): N 121.221 121.221 117.940 3.281 RESID 71 (M): HA 3.892 3.892 4.304 -0.412 RESID 71 (M): CA 56.303 56.303 58.487 -2.184 RESID 71 (M): CB 29.831 29.831 31.947 -2.115 RESID 71 (M): H 7.653 7.653 7.263 0.390 RESID 72 (M): N 117.459 117.459 118.279 -0.820 RESID 72 (M): HA 3.892 3.892 4.345 -0.453 RESID 72 (M): CA 53.777 53.777 57.423 -3.646 RESID 72 (M): CB 29.029 29.029 32.474 -3.445 RESID 72 (M): H 7.956 7.956 7.398 0.558 RESID 73 (A): N 120.856 120.856 120.722 0.134 RESID 73 (A): HA 3.868 3.868 4.191 -0.323 RESID 73 (A): CA 52.402 52.402 54.279 -1.877 RESID 73 (A): CB 15.280 15.280 19.015 -3.735 RESID 73 (A): H 8.230 8.230 8.289 -0.059 RESID 74 (R): N 116.530 116.530 116.433 0.097 RESID 74 (R): HA 3.892 3.892 4.177 -0.285 RESID 74 (R): CA 56.297 56.297 57.853 -1.556 RESID 74 (R): CB 27.997 27.997 29.337 -1.340 RESID 74 (R): H 7.409 7.409 7.675 -0.266 RESID 75 (K): N 118.008 118.008 119.549 -1.541 RESID 75 (K): HA 3.965 3.965 4.123 -0.158 RESID 75 (K): CA 55.495 55.495 58.639 -3.143 RESID 75 (K): CB 26.279 26.279 32.561 -6.282 RESID 75 (K): H 7.657 7.657 7.692 -0.035 RESID 76 (M): N 117.646 117.646 113.388 4.258 RESID 76 (M): HA 4.146 4.146 4.639 -0.493 RESID 76 (M): CA 53.947 53.947 56.366 -2.419 RESID 76 (M): CB 29.487 29.487 34.424 -4.937 RESID 76 (M): H 7.883 7.883 7.356 0.527 RESID 77 (K): N 120.334 120.334 120.251 0.083 RESID 77 (K): HA 3.941 3.941 4.067 -0.126 RESID 77 (K): CA 56.526 56.526 58.741 -2.215 RESID 77 (K): CB 27.425 27.425 32.239 -4.814 RESID 77 (K): H 7.658 7.658 7.946 -0.288 RESID 78 (D): N 121.733 121.733 116.663 5.070 RESID 78 (D): HA 4.194 4.194 4.758 -0.564 RESID 78 (D): CA 52.516 52.516 55.163 -2.647 RESID 78 (D): CB 40.028 40.028 42.068 -2.039 RESID 78 (D): H 8.212 8.212 8.145 0.067 RESID 79 (T): N 114.651 114.651 117.254 -2.603 RESID 79 (T): HA 4.170 4.170 4.231 -0.061 RESID 79 (T): CA 59.391 59.391 62.212 -2.821 RESID 79 (T): CB 67.067 67.067 69.031 -1.964 RESID 79 (T): H 8.048 8.048 7.362 0.686 RESID 80 (D): N 122.484 122.484 127.574 -5.090 RESID 80 (D): HA 4.363 4.363 4.435 -0.072 RESID 80 (D): CA 50.850 50.850 55.289 -4.439 RESID 80 (D): CB 36.705 36.705 42.503 -5.798 RESID 80 (D): H 8.432 8.432 8.299 0.133 RESID 81 (S): N 117.135 117.135 118.193 -1.058 RESID 81 (S): HA 4.267 4.267 4.523 -0.256 RESID 81 (S): CA 56.870 56.870 59.994 -3.124 RESID 81 (S): CB 60.884 60.884 63.399 -2.515 RESID 81 (S): H 8.403 8.403 8.641 -0.238 RESID 82 (E): N 121.723 121.723 121.072 0.651 RESID 82 (E): HA 3.883 3.883 4.176 -0.293 RESID 82 (E): CA 56.707 56.707 59.119 -2.412 RESID 82 (E): CB 29.831 29.831 29.532 0.299 RESID 82 (E): H 8.443 8.443 7.938 0.505 RESID 83 (E): N 119.259 119.259 117.013 2.246 RESID 83 (E): HA 3.883 3.883 4.141 -0.258 RESID 83 (E): CA 56.606 56.606 58.547 -1.941 RESID 83 (E): CB 29.364 29.364 28.941 0.423 RESID 83 (E): H 8.118 8.118 8.653 -0.535 RESID 84 (E): N 118.060 118.060 118.446 -0.386 RESID 84 (E): HA 3.871 3.871 4.507 -0.636 RESID 84 (E): CA 56.606 56.606 58.117 -1.511 RESID 84 (E): CB 25.817 25.817 29.606 -3.789 RESID 84 (E): H 8.212 8.212 7.564 0.648 RESID 85 (I): N 120.736 120.736 117.634 3.102 RESID 85 (I): HA 3.678 3.678 4.101 -0.423 RESID 85 (I): CA 62.484 62.484 64.635 -2.151 RESID 85 (I): CB 35.445 35.445 38.576 -3.131 RESID 85 (I): H 7.964 7.964 7.293 0.671 RESID 86 (R): N 121.452 121.452 119.282 2.170 RESID 86 (R): HA 3.989 3.989 4.124 -0.135 RESID 86 (R): CA 56.985 56.985 59.308 -2.323 RESID 86 (R): CB 26.856 26.856 29.528 -2.672 RESID 86 (R): H 8.351 8.351 8.210 0.141 RESID 87 (E): N 118.288 118.288 119.125 -0.837 RESID 87 (E): HA 3.861 3.861 4.258 -0.397 RESID 87 (E): CA 56.606 56.606 58.513 -1.907 RESID 87 (E): CB 25.817 25.817 29.449 -3.632 RESID 87 (E): H 8.238 8.238 7.881 0.357 RESID 88 (A): N 120.408 120.408 122.296 -1.888 RESID 88 (A): HA 4.013 4.013 4.214 -0.201 RESID 88 (A): CA 52.263 52.263 54.906 -2.643 RESID 88 (A): CB 15.080 15.080 18.201 -3.121 RESID 88 (A): H 7.960 7.960 8.305 -0.345 RESID 89 (F): N 118.123 118.123 116.829 1.294 RESID 89 (F): HA 3.058 3.058 4.275 -1.217 RESID 89 (F): CA 59.703 59.703 60.655 -0.952 RESID 89 (F): CB 36.774 36.774 38.808 -2.034 RESID 89 (F): H 8.498 8.498 7.402 1.096 RESID 90 (R): N 116.002 116.002 119.040 -3.038 RESID 90 (R): HA 3.892 3.892 4.183 -0.291 RESID 90 (R): CA 56.168 56.168 57.758 -1.590 RESID 90 (R): CB 27.654 27.654 29.864 -2.210 RESID 90 (R): H 7.860 7.860 7.571 0.289 RESID 91 (V): N 118.008 118.008 119.916 -1.908 RESID 91 (V): HA 3.243 3.243 3.855 -0.612 RESID 91 (V): CA 63.357 63.357 65.261 -1.905 RESID 91 (V): CB 28.444 28.444 32.167 -3.723 RESID 91 (V): H 7.300 7.300 7.795 -0.495 RESID 92 (F): N 113.024 113.024 115.508 -2.484 RESID 92 (F): HA 3.967 3.967 4.381 -0.414 RESID 92 (F): CA 57.558 57.558 59.618 -2.060 RESID 92 (F): CB 38.838 38.838 40.850 -2.012 RESID 92 (F): H 6.805 6.805 8.038 -1.233 RESID 93 (D): N 116.393 116.393 119.778 -3.385 RESID 93 (D): HA 4.496 4.496 4.495 0.001 RESID 93 (D): CA 49.525 49.525 55.367 -5.842 RESID 93 (D): CB 35.788 35.788 40.411 -4.623 RESID 93 (D): H 8.018 8.018 7.684 0.334 RESID 94 (K): N 125.158 125.158 124.869 0.289 RESID 94 (K): HA 3.892 3.892 4.264 -0.372 RESID 94 (K): CA 56.183 56.183 57.700 -1.517 RESID 94 (K): CB 29.945 29.945 32.857 -2.912 RESID 94 (K): H 7.721 7.721 8.493 -0.772 RESID 95 (D): N 113.893 113.893 118.032 -4.139 RESID 95 (D): HA 4.415 4.415 4.498 -0.083 RESID 95 (D): CA 50.683 50.683 54.746 -4.063 RESID 95 (D): CB 36.774 36.774 41.112 -4.338 RESID 95 (D): H 8.156 8.156 8.503 -0.347 RESID 96 (G): N 108.799 108.799 106.817 1.982 RESID 96 (G): CA 44.344 44.344 46.268 -1.924 RESID 96 (G): H 7.717 7.717 8.450 -0.733 RESID 97 (N): N 119.381 119.381 118.440 0.941 RESID 97 (N): HA 4.500 4.500 4.755 -0.255 RESID 97 (N): CA 49.916 49.916 53.069 -3.154 RESID 97 (N): CB 35.183 35.183 39.309 -4.126 RESID 97 (N): H 8.312 8.312 8.301 0.011 RESID 98 (G): N 112.330 112.330 107.554 4.776 RESID 98 (G): CA 42.434 42.434 45.343 -2.909 RESID 98 (G): H 10.555 10.555 7.934 2.621 RESID 99 (Y): N 116.075 116.075 119.014 -2.939 RESID 99 (Y): HA 4.871 4.871 4.952 -0.081 RESID 99 (Y): CA 53.582 53.582 55.953 -2.371 RESID 99 (Y): CB 39.981 39.981 39.739 0.242 RESID 99 (Y): H 7.650 7.650 7.557 0.093 RESID 100 (I): N 126.834 126.834 125.578 1.256 RESID 100 (I): HA 4.493 4.493 4.243 0.250 RESID 100 (I): CA 58.616 58.616 61.459 -2.843 RESID 100 (I): CB 35.903 35.903 36.518 -0.615 RESID 100 (I): H 10.037 10.037 8.073 1.964 RESID 101 (S): N 123.486 123.486 121.819 1.667 RESID 101 (S): HA 4.738 4.738 4.371 0.367 RESID 101 (S): CA 52.897 52.897 58.160 -5.263 RESID 101 (S): CB 64.134 64.134 65.038 -0.904 RESID 101 (S): H 8.904 8.904 8.823 0.081 RESID 102 (A): N 122.796 122.796 124.966 -2.170 RESID 102 (A): HA 3.747 3.747 4.096 -0.349 RESID 102 (A): CA 53.093 53.093 54.836 -1.743 RESID 102 (A): CB 15.114 15.114 18.529 -3.416 RESID 102 (A): H 9.246 9.246 9.117 0.129 RESID 103 (A): N 118.362 118.362 120.033 -1.671 RESID 103 (A): HA 3.861 3.861 4.182 -0.321 RESID 103 (A): CA 52.409 52.409 54.239 -1.829 RESID 103 (A): CB 15.456 15.456 18.967 -3.511 RESID 103 (A): H 8.214 8.214 8.468 -0.254 RESID 104 (E): N 120.187 120.187 120.585 -0.398 RESID 104 (E): HA 3.904 3.904 4.121 -0.217 RESID 104 (E): CA 56.563 56.563 58.913 -2.350 RESID 104 (E): CB 26.400 26.400 29.749 -3.349 RESID 104 (E): H 7.864 7.864 7.776 0.088 RESID 105 (L): N 121.050 121.050 120.042 1.008 RESID 105 (L): HA 3.892 3.892 4.192 -0.300 RESID 105 (L): CA 55.732 55.732 57.967 -2.235 RESID 105 (L): CB 39.340 39.340 42.296 -2.956 RESID 105 (L): H 8.341 8.341 8.826 -0.485 RESID 106 (R): N 118.494 118.494 119.382 -0.888 RESID 106 (R): HA 3.904 3.904 4.063 -0.159 RESID 106 (R): CA 55.724 55.724 58.749 -3.025 RESID 106 (R): CB 29.945 29.945 29.211 0.734 RESID 106 (R): H 8.852 8.852 7.753 1.099 RESID 107 (H): N 118.921 118.921 119.131 -0.210 RESID 107 (H): HA 3.876 3.876 4.415 -0.539 RESID 107 (H): CA 56.807 56.807 59.264 -2.457 RESID 107 (H): CB 27.198 27.198 30.392 -3.194 RESID 107 (H): H 8.045 8.045 8.494 -0.449 RESID 108 (V): N 118.991 118.991 120.766 -1.775 RESID 108 (V): HA 3.385 3.385 3.529 -0.144 RESID 108 (V): CA 64.285 64.285 66.348 -2.063 RESID 108 (V): CB 28.908 28.908 31.034 -2.126 RESID 108 (V): H 7.766 7.766 8.605 -0.839 RESID 109 (M): N 115.789 115.789 118.596 -2.807 RESID 109 (M): HA 4.139 4.139 4.027 0.112 RESID 109 (M): CA 54.461 54.461 59.664 -5.203 RESID 109 (M): CB 29.706 29.706 32.421 -2.715 RESID 109 (M): H 8.333 8.333 8.713 -0.380 RESID 110 (T): N 116.700 116.700 113.061 3.639 RESID 110 (T): HA 3.935 3.935 4.012 -0.077 RESID 110 (T): CA 63.845 63.845 65.693 -1.848 RESID 110 (T): CB 66.072 66.072 67.813 -1.741 RESID 110 (T): H 8.603 8.603 8.231 0.372 RESID 111 (N): N 123.354 123.354 118.753 4.601 RESID 111 (N): HA 4.242 4.242 4.514 -0.272 RESID 111 (N): CA 53.093 53.093 55.440 -2.347 RESID 111 (N): CB 35.292 35.292 39.036 -3.744 RESID 111 (N): H 7.991 7.991 7.627 0.364 RESID 112 (L): N 118.291 118.291 115.984 2.307 RESID 112 (L): HA 4.182 4.182 4.254 -0.072 RESID 112 (L): CA 52.653 52.653 55.971 -3.317 RESID 112 (L): CB 39.738 39.738 42.779 -3.041 RESID 112 (L): H 7.754 7.754 7.866 -0.112 RESID 113 (G): N 106.894 106.894 105.076 1.818 RESID 113 (G): CA 42.536 42.536 45.105 -2.568 RESID 113 (G): H 7.778 7.778 7.960 -0.182 RESID 114 (E): N 119.776 119.776 118.397 1.379 RESID 114 (E): HA 4.267 4.267 4.343 -0.076 RESID 114 (E): CA 52.067 52.067 55.971 -3.904 RESID 114 (E): CB 26.616 26.616 30.320 -3.704 RESID 114 (E): H 7.957 7.957 8.558 -0.601 RESID 115 (K): N 124.429 124.429 119.184 5.245 RESID 115 (K): HA 4.255 4.255 3.876 0.379 RESID 115 (K): CA 52.848 52.848 57.324 -4.476 RESID 115 (K): CB 30.518 30.518 31.787 -1.269 RESID 115 (K): H 8.591 8.591 7.507 1.084 RESID 116 (L): N 124.724 124.724 124.686 0.038 RESID 116 (L): HA 4.690 4.690 4.770 -0.080 RESID 116 (L): CA 51.089 51.089 54.362 -3.273 RESID 116 (L): CB 42.588 42.588 45.330 -2.741 RESID 116 (L): H 8.066 8.066 8.564 -0.498 RESID 117 (T): N 113.912 113.912 116.987 -3.075 RESID 117 (T): HA 4.302 4.302 4.266 0.036 RESID 117 (T): CA 57.834 57.834 62.819 -4.985 RESID 117 (T): CB 68.580 68.580 70.651 -2.071 RESID 117 (T): H 9.165 9.165 8.012 1.153 RESID 118 (D): N 120.787 120.787 120.083 0.704 RESID 118 (D): HA 4.061 4.061 4.402 -0.341 RESID 118 (D): CA 55.243 55.243 57.756 -2.513 RESID 118 (D): CB 37.002 37.002 41.007 -4.005 RESID 118 (D): H 8.860 8.860 8.772 0.088 RESID 119 (E): N 119.091 119.091 117.157 1.934 RESID 119 (E): HA 3.892 3.892 4.428 -0.536 RESID 119 (E): CA 57.149 57.149 57.386 -0.237 RESID 119 (E): CB 25.931 25.931 29.339 -3.408 RESID 119 (E): H 8.618 8.618 8.672 -0.054 RESID 120 (E): N 120.037 120.037 117.693 2.344 RESID 120 (E): HA 3.880 3.880 4.244 -0.364 RESID 120 (E): CA 56.319 56.319 58.051 -1.732 RESID 120 (E): CB 25.830 25.830 29.928 -4.098 RESID 120 (E): H 7.659 7.659 8.381 -0.722 RESID 121 (V): N 122.512 122.512 115.564 6.948 RESID 121 (V): HA 3.385 3.385 3.982 -0.597 RESID 121 (V): CA 64.090 64.090 63.789 0.301 RESID 121 (V): CB 28.680 28.680 31.473 -2.793 RESID 121 (V): H 7.887 7.887 7.292 0.595 RESID 122 (D): N 119.993 119.993 120.880 -0.887 RESID 122 (D): HA 4.157 4.157 4.521 -0.364 RESID 122 (D): CA 54.901 54.901 55.968 -1.067 RESID 122 (D): CB 37.572 37.572 39.580 -2.008 RESID 122 (D): H 7.973 7.973 8.495 -0.522 RESID 123 (E): N 119.521 119.521 116.080 3.441 RESID 123 (E): HA 3.880 3.880 4.363 -0.483 RESID 123 (E): CA 56.612 56.612 57.246 -0.634 RESID 123 (E): CB 26.172 26.172 30.294 -4.122 RESID 123 (E): H 7.903 7.903 8.123 -0.221 RESID 124 (M): N 118.961 118.961 121.242 -2.281 RESID 124 (M): HA 3.892 3.892 4.248 -0.356 RESID 124 (M): CA 56.905 56.905 57.934 -1.029 RESID 124 (M): CB 29.250 29.250 32.112 -2.862 RESID 124 (M): H 7.496 7.496 7.785 -0.289 RESID 125 (I): N 117.801 117.801 117.611 0.190 RESID 125 (I): HA 3.409 3.409 3.876 -0.467 RESID 125 (I): CA 60.131 60.131 64.284 -4.153 RESID 125 (I): CB 33.240 33.240 37.953 -4.713 RESID 125 (I): H 7.762 7.762 7.541 0.221 RESID 126 (R): N 117.729 117.729 120.075 -2.346 RESID 126 (R): HA 3.883 3.883 4.082 -0.199 RESID 126 (R): CA 56.673 56.673 59.041 -2.368 RESID 126 (R): CB 29.478 29.478 29.934 -0.456 RESID 126 (R): H 8.055 8.055 7.410 0.645 RESID 127 (E): N 117.539 117.539 116.972 0.567 RESID 127 (E): HA 3.861 3.861 4.192 -0.331 RESID 127 (E): CA 56.319 56.319 57.918 -1.599 RESID 127 (E): CB 26.286 26.286 29.628 -3.342 RESID 127 (E): H 7.700 7.700 7.936 -0.236 RESID 128 (A): N 116.677 116.677 120.668 -3.991 RESID 128 (A): HA 4.500 4.500 4.363 0.137 RESID 128 (A): CA 48.205 48.205 52.173 -3.968 RESID 128 (A): CB 19.633 19.633 20.547 -0.914 RESID 128 (A): H 7.223 7.223 7.299 -0.076 RESID 129 (D): N 118.030 118.030 119.248 -1.218 RESID 129 (D): HA 4.460 4.460 4.743 -0.283 RESID 129 (D): CA 51.485 51.485 56.056 -4.571 RESID 129 (D): CB 38.195 38.195 40.819 -2.624 RESID 129 (D): H 7.895 7.895 8.182 -0.287 RESID 130 (I): N 127.693 127.693 126.417 1.276 RESID 130 (I): HA 3.797 3.797 3.991 -0.194 RESID 130 (I): CA 60.522 60.522 63.496 -2.974 RESID 130 (I): CB 36.090 36.090 38.681 -2.591 RESID 130 (I): H 8.148 8.148 9.102 -0.954 RESID 131 (D): N 116.409 116.409 119.756 -3.347 RESID 131 (D): HA 4.376 4.376 4.667 -0.291 RESID 131 (D): CA 51.187 51.187 54.416 -3.229 RESID 131 (D): CB 37.468 37.468 41.972 -4.504 RESID 131 (D): H 8.288 8.288 8.036 0.252 RESID 132 (G): N 108.363 108.363 107.821 0.542 RESID 132 (G): CA 44.638 44.638 45.289 -0.651 RESID 132 (G): H 7.630 7.630 8.107 -0.477 RESID 133 (D): N 120.183 120.183 120.995 -0.812 RESID 133 (D): HA 4.329 4.329 4.499 -0.170 RESID 133 (D): CA 50.942 50.942 54.997 -4.055 RESID 133 (D): CB 37.458 37.458 41.409 -3.951 RESID 133 (D): H 8.298 8.298 8.451 -0.153 RESID 134 (G): N 112.149 112.149 108.270 3.879 RESID 134 (G): CA 43.122 43.122 45.503 -2.381 RESID 134 (G): H 10.079 10.079 8.814 1.265 RESID 135 (Q): N 115.069 115.069 118.428 -3.359 RESID 135 (Q): HA 4.844 4.844 4.519 0.325 RESID 135 (Q): CA 50.454 50.454 55.854 -5.400 RESID 135 (Q): CB 30.614 30.614 31.817 -1.203 RESID 135 (Q): H 7.922 7.922 7.736 0.186 RESID 136 (V): N 125.107 125.107 117.157 7.950 RESID 136 (V): HA 5.096 5.096 4.330 0.765 RESID 136 (V): CA 58.713 58.713 62.389 -3.676 RESID 136 (V): CB 31.416 31.416 31.653 -0.237 RESID 136 (V): H 9.046 9.046 8.110 0.936 RESID 137 (N): N 128.858 128.858 123.837 5.021 RESID 137 (N): HA 5.226 5.226 5.193 0.033 RESID 137 (N): CA 48.352 48.352 51.989 -3.638 RESID 137 (N): CB 35.640 35.640 40.224 -4.584 RESID 137 (N): H 9.458 9.458 8.980 0.478 RESID 138 (Y): N 118.481 118.481 121.229 -2.748 RESID 138 (Y): HA 3.603 3.603 4.519 -0.916 RESID 138 (Y): CA 59.669 59.669 63.483 -3.814 RESID 138 (Y): CB 37.572 37.572 38.230 -0.658 RESID 138 (Y): H 8.235 8.235 9.075 -0.840 RESID 139 (E): N 118.474 118.474 118.683 -0.209 RESID 139 (E): HA 3.868 3.868 4.162 -0.294 RESID 139 (E): CA 57.540 57.540 59.531 -1.991 RESID 139 (E): CB 26.274 26.274 28.943 -2.669 RESID 139 (E): H 8.067 8.067 9.112 -1.045 RESID 140 (E): N 119.279 119.279 119.217 0.062 RESID 140 (E): HA 3.880 3.880 4.565 -0.685 RESID 140 (E): CA 56.025 56.025 58.145 -2.120 RESID 140 (E): CB 26.274 26.274 29.815 -3.541 RESID 140 (E): H 8.742 8.742 8.549 0.193 RESID 141 (F): N 124.141 124.141 119.619 4.522 RESID 141 (F): HA 3.602 3.602 4.164 -0.562 RESID 141 (F): CA 59.447 59.447 60.529 -1.081 RESID 141 (F): CB 37.686 37.686 39.327 -1.641 RESID 141 (F): H 8.593 8.593 8.068 0.525 RESID 142 (V): N 118.383 118.383 117.228 1.155 RESID 142 (V): HA 2.986 2.986 3.855 -0.869 RESID 142 (V): CA 64.432 64.432 65.589 -1.157 RESID 142 (V): CB 28.908 28.908 32.369 -3.461 RESID 142 (V): H 8.776 8.776 8.203 0.573 RESID 143 (Q): N 119.891 119.891 120.031 -0.140 RESID 143 (Q): HA 3.671 3.671 4.018 -0.347 RESID 143 (Q): CA 56.514 56.514 58.507 -1.993 RESID 143 (Q): CB 25.246 25.246 28.171 -2.925 RESID 143 (Q): H 7.787 7.787 7.964 -0.177 RESID 144 (M): N 118.429 118.429 116.787 1.642 RESID 144 (M): HA 3.892 3.892 4.234 -0.342 RESID 144 (M): CA 55.683 55.683 57.580 -1.897 RESID 144 (M): CB 28.110 28.110 31.690 -3.580 RESID 144 (M): H 7.450 7.450 7.711 -0.261 RESID 145 (M): N 114.145 114.145 117.519 -3.374 RESID 145 (M): HA 3.905 3.905 4.575 -0.670 RESID 145 (M): CA 53.630 53.630 57.826 -4.196 RESID 145 (M): CB 29.592 29.592 32.961 -3.369 RESID 145 (M): H 7.724 7.724 8.466 -0.742 RESID 146 (T): N 108.482 108.482 112.919 -4.437 RESID 146 (T): HA 4.170 4.170 4.415 -0.245 RESID 146 (T): CA 59.251 59.251 62.608 -3.357 RESID 146 (T): CB 67.896 67.896 70.216 -2.321 RESID 146 (T): H 7.700 7.700 7.526 0.174 RESID 147 (A): N 126.469 126.469 123.828 2.641 RESID 147 (A): HA 4.095 4.095 4.083 0.012 RESID 147 (A): CA 50.307 50.307 53.346 -3.039 RESID 147 (A): CB 16.336 16.336 19.202 -2.866 RESID 147 (A): H 7.291 7.291 8.531 -1.240 N HA C CA CB H RESID 4 (L): -1.054 -0.052 ----- -3.489 -1.190 -1.104 RESID 5 (T): 2.897 -0.208 ----- -0.748 -3.382 1.172 RESID 6 (E): 0.419 -0.117 ----- -2.274 -2.816 0.096 RESID 7 (E): 0.377 -0.058 ----- -2.430 -2.435 0.178 RESID 8 (Q): 2.363 -0.326 ----- -0.985 -1.811 0.124 RESID 9 (I): -1.538 -0.314 ----- -1.903 -2.491 0.664 RESID 10 (A): -0.057 -0.026 ----- -2.362 -3.944 -0.452 RESID 11 (E): 5.321 -0.735 ----- -0.284 -4.080 -0.076 RESID 12 (F): -0.227 0.331 ----- -5.836 -4.787 0.715 RESID 13 (K): 1.959 -0.132 ----- -1.841 -2.029 1.192 RESID 14 (E): -0.069 -0.249 ----- -2.563 -2.401 -0.153 RESID 15 (A): -1.188 0.013 ----- -1.987 -2.018 -0.335 RESID 16 (F): 1.654 -0.469 ----- -0.761 -3.381 0.900 RESID 17 (S): -3.427 -0.205 ----- -0.904 -2.692 -0.094 RESID 18 (L): -0.320 -0.491 ----- -2.316 -3.445 -1.138 RESID 19 (F): 0.681 -0.653 ----- -0.725 -7.376 -0.373 RESID 20 (D): 0.665 0.338 ----- -3.138 -1.273 -0.825 RESID 21 (K): 3.230 -0.468 ----- -1.281 -2.862 0.006 RESID 22 (D): -3.164 -0.114 ----- -4.269 -4.047 0.382 RESID 23 (G): 2.837 ----- ----- -1.570 ----- -0.407 RESID 24 (D): -0.216 -0.305 ----- -2.669 -3.605 0.581 RESID 25 (G): 2.853 ----- ----- -2.947 ----- 1.702 RESID 26 (T): -6.659 1.177 ----- -2.879 -1.629 -0.147 RESID 27 (I): -6.492 -0.425 ----- -2.267 -2.953 -0.048 RESID 28 (T): -5.109 0.683 ----- -4.619 -1.673 0.115 RESID 29 (T): -2.693 -0.154 ----- -1.625 -2.922 -0.308 RESID 30 (K): -1.652 -0.104 ----- -3.051 -2.743 -1.020 RESID 31 (E): 1.107 -0.255 ----- 0.605 -3.651 -0.624 RESID 32 (L): -2.068 -0.047 ----- -2.490 -2.218 -0.295 RESID 33 (G): -0.198 ----- ----- -1.894 ----- 0.294 RESID 34 (T): -0.069 -0.149 ----- -2.074 -2.589 0.122 RESID 35 (V): 1.060 -0.484 ----- -0.953 -1.610 0.343 RESID 36 (M): 0.706 -0.413 ----- -0.282 -6.021 0.370 RESID 37 (R): -0.207 -0.685 ----- -2.304 -2.945 0.127 RESID 38 (S): 1.581 -0.108 ----- -2.187 4.517 -0.294 RESID 39 (L): 2.518 0.068 ----- -3.389 -1.990 -0.142 RESID 40 (G): 1.213 ----- ----- -1.666 ----- -0.126 RESID 41 (Q): -2.671 -0.007 ----- -2.773 0.945 -0.047 RESID 42 (N): -4.448 0.004 ----- -1.619 -2.133 -0.039 RESID 44 (T): -0.937 -0.233 ----- -3.479 -2.253 0.449 RESID 45 (E): -2.676 -0.293 ----- -2.211 -3.032 -0.172 RESID 46 (A): -1.588 -0.334 ----- -2.381 -2.840 0.110 RESID 47 (E): 0.804 -0.286 ----- -1.981 -2.671 -0.904 RESID 48 (L): -0.037 -0.283 ----- -2.009 -2.128 0.499 RESID 49 (Q): 0.106 -0.377 ----- -1.056 -2.367 0.172 RESID 50 (D): -2.386 -0.308 ----- -2.244 -3.616 0.108 RESID 51 (M): 0.601 -0.479 ----- -2.370 -3.882 -0.485 RESID 52 (I): -1.360 -0.435 ----- -1.934 -2.256 0.587 RESID 53 (N): 0.721 -0.231 ----- -2.914 -3.390 0.556 RESID 54 (E): -0.623 -0.243 ----- -1.739 -3.792 -0.149 RESID 55 (V): -5.592 0.157 ----- -5.731 -2.326 -0.634 RESID 56 (D): 1.216 -0.121 ----- -3.307 -2.861 0.391 RESID 57 (A): 3.671 -0.284 ----- -1.052 -3.901 0.031 RESID 58 (D): -4.734 -0.253 ----- -3.469 -4.972 0.564 RESID 59 (G): 0.677 ----- ----- -1.010 ----- -0.889 RESID 60 (N): 1.684 0.008 ----- -1.066 -0.944 1.042 RESID 61 (G): 0.489 ----- ----- -3.205 ----- 1.934 RESID 62 (T): -2.122 0.100 ----- -1.913 -5.021 0.065 RESID 63 (I): -4.964 -0.510 ----- 1.894 -0.308 0.054 RESID 64 (D): -3.365 -0.098 ----- -5.546 -4.291 0.364 RESID 65 (F): -0.397 -0.727 ----- -3.936 -3.215 -0.077 RESID 67 (E): 2.550 -0.403 ----- -0.613 -3.572 -0.305 RESID 68 (F): 2.901 -0.649 ----- 0.607 -1.604 0.483 RESID 69 (L): -1.133 -0.412 ----- -2.303 -2.922 0.991 RESID 70 (T): 0.980 -0.266 ----- -2.076 -2.405 -0.301 RESID 71 (M): 3.281 -0.412 ----- -2.184 -2.115 0.390 RESID 72 (M): -0.820 -0.453 ----- -3.646 -3.445 0.558 RESID 73 (A): 0.134 -0.323 ----- -1.877 -3.735 -0.059 RESID 74 (R): 0.097 -0.285 ----- -1.556 -1.340 -0.266 RESID 75 (K): -1.541 -0.158 ----- -3.143 -6.282 -0.035 RESID 76 (M): 4.258 -0.493 ----- -2.419 -4.937 0.527 RESID 77 (K): 0.083 -0.126 ----- -2.215 -4.814 -0.288 RESID 78 (D): 5.070 -0.564 ----- -2.647 -2.039 0.067 RESID 79 (T): -2.603 -0.061 ----- -2.821 -1.964 0.686 RESID 80 (D): -5.090 -0.072 ----- -4.439 -5.798 0.133 RESID 81 (S): -1.058 -0.256 ----- -3.124 -2.515 -0.238 RESID 82 (E): 0.651 -0.293 ----- -2.412 0.299 0.505 RESID 83 (E): 2.246 -0.258 ----- -1.941 0.423 -0.535 RESID 84 (E): -0.386 -0.636 ----- -1.511 -3.789 0.648 RESID 85 (I): 3.102 -0.423 ----- -2.151 -3.131 0.671 RESID 86 (R): 2.170 -0.135 ----- -2.323 -2.672 0.141 RESID 87 (E): -0.837 -0.397 ----- -1.907 -3.632 0.357 RESID 88 (A): -1.888 -0.201 ----- -2.643 -3.121 -0.345 RESID 89 (F): 1.294 -1.217 ----- -0.952 -2.034 1.096 RESID 90 (R): -3.038 -0.291 ----- -1.590 -2.210 0.289 RESID 91 (V): -1.908 -0.612 ----- -1.905 -3.723 -0.495 RESID 92 (F): -2.484 -0.414 ----- -2.060 -2.012 -1.233 RESID 93 (D): -3.385 0.001 ----- -5.842 -4.623 0.334 RESID 94 (K): 0.289 -0.372 ----- -1.517 -2.912 -0.772 RESID 95 (D): -4.139 -0.083 ----- -4.063 -4.338 -0.347 RESID 96 (G): 1.982 ----- ----- -1.924 ----- -0.733 RESID 97 (N): 0.941 -0.255 ----- -3.154 -4.126 0.011 RESID 98 (G): 4.776 ----- ----- -2.909 ----- 2.621 RESID 99 (Y): -2.939 -0.081 ----- -2.371 0.242 0.093 RESID 100 (I): 1.256 0.250 ----- -2.843 -0.615 1.964 RESID 101 (S): 1.667 0.367 ----- -5.263 -0.904 0.081 RESID 102 (A): -2.170 -0.349 ----- -1.743 -3.416 0.129 RESID 103 (A): -1.671 -0.321 ----- -1.829 -3.511 -0.254 RESID 104 (E): -0.398 -0.217 ----- -2.350 -3.349 0.088 RESID 105 (L): 1.008 -0.300 ----- -2.235 -2.956 -0.485 RESID 106 (R): -0.888 -0.159 ----- -3.025 0.734 1.099 RESID 107 (H): -0.210 -0.539 ----- -2.457 -3.194 -0.449 RESID 108 (V): -1.775 -0.144 ----- -2.063 -2.126 -0.839 RESID 109 (M): -2.807 0.112 ----- -5.203 -2.715 -0.380 RESID 110 (T): 3.639 -0.077 ----- -1.848 -1.741 0.372 RESID 111 (N): 4.601 -0.272 ----- -2.347 -3.744 0.364 RESID 112 (L): 2.307 -0.072 ----- -3.317 -3.041 -0.112 RESID 113 (G): 1.818 ----- ----- -2.568 ----- -0.182 RESID 114 (E): 1.379 -0.076 ----- -3.904 -3.704 -0.601 RESID 115 (K): 5.245 0.379 ----- -4.476 -1.269 1.084 RESID 116 (L): 0.038 -0.080 ----- -3.273 -2.741 -0.498 RESID 117 (T): -3.075 0.036 ----- -4.985 -2.071 1.153 RESID 118 (D): 0.704 -0.341 ----- -2.513 -4.005 0.088 RESID 119 (E): 1.934 -0.536 ----- -0.237 -3.408 -0.054 RESID 120 (E): 2.344 -0.364 ----- -1.732 -4.098 -0.722 RESID 121 (V): 6.948 -0.597 ----- 0.301 -2.793 0.595 RESID 122 (D): -0.887 -0.364 ----- -1.067 -2.008 -0.522 RESID 123 (E): 3.441 -0.483 ----- -0.634 -4.122 -0.221 RESID 124 (M): -2.281 -0.356 ----- -1.029 -2.862 -0.289 RESID 125 (I): 0.190 -0.467 ----- -4.153 -4.713 0.221 RESID 126 (R): -2.346 -0.199 ----- -2.368 -0.456 0.645 RESID 127 (E): 0.567 -0.331 ----- -1.599 -3.342 -0.236 RESID 128 (A): -3.991 0.137 ----- -3.968 -0.914 -0.076 RESID 129 (D): -1.218 -0.283 ----- -4.571 -2.624 -0.287 RESID 130 (I): 1.276 -0.194 ----- -2.974 -2.591 -0.954 RESID 131 (D): -3.347 -0.291 ----- -3.229 -4.504 0.252 RESID 132 (G): 0.542 ----- ----- -0.651 ----- -0.477 RESID 133 (D): -0.812 -0.170 ----- -4.055 -3.951 -0.153 RESID 134 (G): 3.879 ----- ----- -2.381 ----- 1.265 RESID 135 (Q): -3.359 0.325 ----- -5.400 -1.203 0.186 RESID 136 (V): 7.950 0.765 ----- -3.676 -0.237 0.936 RESID 137 (N): 5.021 0.033 ----- -3.638 -4.584 0.478 RESID 138 (Y): -2.748 -0.916 ----- -3.814 -0.658 -0.840 RESID 139 (E): -0.209 -0.294 ----- -1.991 -2.669 -1.045 RESID 140 (E): 0.062 -0.685 ----- -2.120 -3.541 0.193 RESID 141 (F): 4.522 -0.562 ----- -1.081 -1.641 0.525 RESID 142 (V): 1.155 -0.869 ----- -1.157 -3.461 0.573 RESID 143 (Q): -0.140 -0.347 ----- -1.993 -2.925 -0.177 RESID 144 (M): 1.642 -0.342 ----- -1.897 -3.580 -0.261 RESID 145 (M): -3.374 -0.670 ----- -4.196 -3.369 -0.742 RESID 146 (T): -4.437 -0.245 ----- -3.357 -2.321 0.174 RESID 147 (A): 2.641 0.012 ----- -3.039 -2.866 -1.240 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 143 Average Difference: 0.040 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 154 Average Difference: 0.183 +/- 0.328 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: 2.750 ppm Count: 143 Average Difference: 2.411 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 3.143 ppm Count: 132 Average Difference: 2.752 +/- 1.523 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 143 Average Difference: -0.065 +/- 0.642 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 120.064 -1.944 RESID 3 (Q): HA 4.688 4.688 4.230 0.458 RESID 3 (Q): CA 53.500 53.500 56.368 -2.868 RESID 3 (Q): CB 29.475 29.475 29.355 0.120 RESID 3 (Q): H 8.134 8.134 8.423 -0.289 RESID 4 (L): N 121.407 121.407 119.919 1.488 RESID 4 (L): HA 4.460 4.460 4.615 -0.155 RESID 4 (L): CA 51.650 51.650 54.456 -2.806 RESID 4 (L): CB 40.715 40.715 41.779 -1.064 RESID 4 (L): H 8.202 8.202 8.225 -0.023 RESID 5 (T): N 112.733 112.733 109.412 3.321 RESID 5 (T): HA 4.265 4.265 4.504 -0.239 RESID 5 (T): CA 59.433 59.433 60.576 -1.143 RESID 5 (T): CB 67.475 67.475 70.181 -2.706 RESID 5 (T): H 8.691 8.691 7.741 0.950 RESID 6 (E): N 119.971 119.971 119.868 0.103 RESID 6 (E): HA 3.854 3.854 3.963 -0.109 RESID 6 (E): CA 56.756 56.756 59.400 -2.644 RESID 6 (E): CB 26.508 26.508 29.346 -2.838 RESID 6 (E): H 8.953 8.953 8.836 0.117 RESID 7 (E): N 119.133 119.133 118.284 0.849 RESID 7 (E): HA 3.898 3.898 3.947 -0.049 RESID 7 (E): CA 56.756 56.756 58.943 -2.187 RESID 7 (E): CB 26.279 26.279 28.677 -2.398 RESID 7 (E): H 8.653 8.653 8.401 0.252 RESID 8 (Q): N 120.207 120.207 119.726 0.481 RESID 8 (Q): HA 3.957 3.957 4.113 -0.156 RESID 8 (Q): CA 57.099 57.099 58.188 -1.089 RESID 8 (Q): CB 26.737 26.737 28.406 -1.669 RESID 8 (Q): H 7.645 7.645 7.670 -0.025 RESID 9 (I): N 118.171 118.171 119.788 -1.617 RESID 9 (I): HA 3.354 3.354 3.740 -0.386 RESID 9 (I): CA 62.714 62.714 64.399 -1.685 RESID 9 (I): CB 35.216 35.216 37.658 -2.442 RESID 9 (I): H 8.153 8.153 7.290 0.863 RESID 10 (A): N 120.124 120.124 120.444 -0.320 RESID 10 (A): HA 3.966 3.966 4.050 -0.084 RESID 10 (A): CA 52.746 52.746 55.061 -2.315 RESID 10 (A): CB 15.165 15.165 19.036 -3.871 RESID 10 (A): H 7.835 7.835 8.260 -0.425 RESID 11 (E): N 119.983 119.983 113.737 6.246 RESID 11 (E): HA 3.904 3.904 4.873 -0.969 RESID 11 (E): CA 56.560 56.560 56.596 -0.036 RESID 11 (E): CB 27.425 27.425 31.395 -3.970 RESID 11 (E): H 7.706 7.706 7.718 -0.012 RESID 12 (F): N 119.907 119.907 120.563 -0.656 RESID 12 (F): HA 4.726 4.726 4.227 0.499 RESID 12 (F): CA 55.839 55.839 61.683 -5.844 RESID 12 (F): CB 33.955 33.955 38.618 -4.663 RESID 12 (F): H 8.728 8.728 7.964 0.764 RESID 13 (K): N 121.208 121.208 119.130 2.078 RESID 13 (K): HA 3.904 3.904 4.135 -0.231 RESID 13 (K): CA 57.290 57.290 59.233 -1.943 RESID 13 (K): CB 30.174 30.174 32.255 -2.081 RESID 13 (K): H 9.161 9.161 7.959 1.202 RESID 14 (E): N 120.226 120.226 120.785 -0.559 RESID 14 (E): HA 3.953 3.953 4.219 -0.266 RESID 14 (E): CA 56.460 56.460 58.806 -2.346 RESID 14 (E): CB 26.623 26.623 29.501 -2.878 RESID 14 (E): H 7.980 7.980 8.059 -0.079 RESID 15 (A): N 120.572 120.572 121.684 -1.112 RESID 15 (A): HA 4.170 4.170 4.125 0.045 RESID 15 (A): CA 52.750 52.750 54.790 -2.040 RESID 15 (A): CB 16.425 16.425 18.383 -1.958 RESID 15 (A): H 7.563 7.563 8.510 -0.947 RESID 16 (F): N 117.784 117.784 116.300 1.484 RESID 16 (F): HA 3.904 3.904 4.445 -0.541 RESID 16 (F): CA 59.540 59.540 60.585 -1.045 RESID 16 (F): CB 36.820 36.820 40.369 -3.549 RESID 16 (F): H 8.453 8.453 7.554 0.899 RESID 17 (S): N 110.774 110.774 114.256 -3.482 RESID 17 (S): HA 4.086 4.086 4.378 -0.292 RESID 17 (S): CA 58.560 58.560 59.126 -0.566 RESID 17 (S): CB 60.651 60.651 63.218 -2.567 RESID 17 (S): H 8.351 8.351 8.216 0.135 RESID 18 (L): N 120.947 120.947 120.539 0.408 RESID 18 (L): HA 3.614 3.614 4.085 -0.471 RESID 18 (L): CA 55.839 55.839 57.968 -2.130 RESID 18 (L): CB 39.111 39.111 42.597 -3.486 RESID 18 (L): H 7.278 7.278 8.354 -1.076 RESID 19 (F): N 114.458 114.458 113.161 1.297 RESID 19 (F): HA 3.904 3.904 4.558 -0.654 RESID 19 (F): CA 56.870 56.870 57.707 -0.837 RESID 19 (F): CB 33.841 33.841 41.581 -7.740 RESID 19 (F): H 7.304 7.304 7.655 -0.351 RESID 20 (D): N 122.233 122.233 121.701 0.532 RESID 20 (D): HA 4.874 4.874 4.565 0.309 RESID 20 (D): CA 50.454 50.454 53.507 -3.053 RESID 20 (D): CB 37.622 37.622 38.857 -1.235 RESID 20 (D): H 7.233 7.233 8.045 -0.812 RESID 21 (K): N 123.433 123.433 120.068 3.365 RESID 21 (K): HA 3.771 3.771 4.261 -0.490 RESID 21 (K): CA 56.025 56.025 57.416 -1.391 RESID 21 (K): CB 29.601 29.601 32.405 -2.804 RESID 21 (K): H 8.007 8.007 7.969 0.038 RESID 22 (D): N 116.890 116.890 119.980 -3.090 RESID 22 (D): HA 4.400 4.400 4.532 -0.132 RESID 22 (D): CA 50.683 50.683 54.967 -4.284 RESID 22 (D): CB 37.049 37.049 41.184 -4.135 RESID 22 (D): H 8.641 8.641 8.307 0.334 RESID 23 (G): N 110.068 110.068 106.504 3.564 RESID 23 (G): CA 43.745 43.745 45.372 -1.627 RESID 23 (G): H 7.938 7.938 8.306 -0.368 RESID 24 (D): N 120.219 120.219 120.413 -0.194 RESID 24 (D): HA 4.367 4.367 4.727 -0.360 RESID 24 (D): CA 51.040 51.040 53.586 -2.546 RESID 24 (D): CB 37.438 37.438 41.366 -3.928 RESID 24 (D): H 8.723 8.723 8.101 0.622 RESID 25 (G): N 111.889 111.889 109.015 2.874 RESID 25 (G): CA 42.680 42.680 45.561 -2.881 RESID 25 (G): H 10.132 10.132 8.226 1.906 RESID 26 (T): N 109.844 109.844 117.428 -7.584 RESID 26 (T): HA 5.386 5.386 4.184 1.202 RESID 26 (T): CA 56.950 56.950 59.882 -2.932 RESID 26 (T): CB 70.234 70.234 71.537 -1.303 RESID 26 (T): H 7.507 7.507 7.662 -0.155 RESID 27 (I): N 110.289 110.289 117.195 -6.906 RESID 27 (I): HA 3.891 3.891 4.241 -0.350 RESID 27 (I): CA 58.360 58.360 60.489 -2.129 RESID 27 (I): CB 35.559 35.559 38.192 -2.633 RESID 27 (I): H 8.191 8.191 8.314 -0.123 RESID 28 (T): N 110.507 110.507 114.847 -4.340 RESID 28 (T): HA 4.895 4.895 4.130 0.765 RESID 28 (T): CA 57.787 57.787 62.991 -5.204 RESID 28 (T): CB 68.099 68.099 69.497 -1.398 RESID 28 (T): H 8.265 8.265 8.591 -0.326 RESID 29 (T): N 112.331 112.331 115.041 -2.710 RESID 29 (T): HA 3.941 3.941 4.187 -0.246 RESID 29 (T): CA 63.840 63.840 64.930 -1.090 RESID 29 (T): CB 65.807 65.807 68.663 -2.856 RESID 29 (T): H 8.225 8.225 8.599 -0.374 RESID 30 (K): N 118.985 118.985 121.043 -2.058 RESID 30 (K): HA 3.965 3.965 4.010 -0.045 RESID 30 (K): CA 55.839 55.839 58.812 -2.973 RESID 30 (K): CB 29.372 29.372 32.032 -2.660 RESID 30 (K): H 7.559 7.559 8.453 -0.894 RESID 31 (E): N 117.233 117.233 114.367 2.866 RESID 31 (E): HA 3.965 3.965 4.122 -0.157 RESID 31 (E): CA 57.140 57.140 56.185 0.955 RESID 31 (E): CB 26.393 26.393 29.572 -3.179 RESID 31 (E): H 7.431 7.431 7.860 -0.429 RESID 32 (L): N 120.701 120.701 122.636 -1.935 RESID 32 (L): HA 3.880 3.880 3.843 0.037 RESID 32 (L): CA 55.520 55.520 58.335 -2.815 RESID 32 (L): CB 39.226 39.226 41.776 -2.550 RESID 32 (L): H 7.270 7.270 7.658 -0.388 RESID 33 (G): N 105.217 105.217 104.290 0.927 RESID 33 (G): CA 45.642 45.642 47.582 -1.940 RESID 33 (G): H 8.737 8.737 8.526 0.211 RESID 34 (T): N 118.196 118.196 118.831 -0.635 RESID 34 (T): HA 3.916 3.916 4.105 -0.189 RESID 34 (T): CA 63.859 63.859 65.896 -2.037 RESID 34 (T): CB 65.807 65.807 68.545 -2.738 RESID 34 (T): H 7.446 7.446 7.548 -0.102 RESID 35 (V): N 122.546 122.546 121.797 0.749 RESID 35 (V): HA 3.373 3.373 3.887 -0.514 RESID 35 (V): CA 64.088 64.088 66.046 -1.958 RESID 35 (V): CB 28.799 28.799 31.049 -2.250 RESID 35 (V): H 7.889 7.889 7.736 0.153 RESID 36 (M): N 118.307 118.307 118.317 -0.010 RESID 36 (M): HA 3.880 3.880 4.160 -0.280 RESID 36 (M): CA 56.870 56.870 58.872 -2.002 RESID 36 (M): CB 26.279 26.279 33.064 -6.785 RESID 36 (M): H 8.386 8.386 7.908 0.478 RESID 37 (R): N 119.233 119.233 119.120 0.113 RESID 37 (R): HA 3.904 3.904 4.667 -0.763 RESID 37 (R): CA 56.170 56.170 58.645 -2.475 RESID 37 (R): CB 27.310 27.310 30.315 -3.005 RESID 37 (R): H 8.451 8.451 8.353 0.098 RESID 38 (S): N 118.720 118.720 117.018 1.702 RESID 38 (S): HA 4.176 4.176 4.313 -0.137 RESID 38 (S): CA 59.250 59.250 61.369 -2.119 RESID 38 (S): CB 67.411 67.411 62.746 4.665 RESID 38 (S): H 8.040 8.040 8.367 -0.327 RESID 39 (L): N 120.896 120.896 119.441 1.455 RESID 39 (L): HA 4.460 4.460 4.495 -0.035 RESID 39 (L): CA 51.330 51.330 54.795 -3.465 RESID 39 (L): CB 40.257 40.257 42.180 -1.923 RESID 39 (L): H 7.263 7.263 7.333 -0.070 RESID 40 (G): N 106.917 106.917 107.089 -0.172 RESID 40 (G): CA 42.880 42.880 44.753 -1.873 RESID 40 (G): H 7.841 7.841 7.988 -0.147 RESID 41 (Q): N 117.171 117.171 119.827 -2.656 RESID 41 (Q): HA 4.243 4.243 4.308 -0.065 RESID 41 (Q): CA 52.631 52.631 55.287 -2.656 RESID 41 (Q): CB 30.747 30.747 29.897 0.850 RESID 41 (Q): H 7.687 7.687 7.684 0.003 RESID 42 (N): N 116.423 116.423 121.929 -5.506 RESID 42 (N): HA 5.016 5.016 5.042 -0.026 RESID 42 (N): CA 48.640 48.640 50.499 -1.859 RESID 42 (N): CB 36.591 36.591 39.085 -2.494 RESID 42 (N): H 8.601 8.601 8.805 -0.204 RESID 44 (T): N 113.033 113.033 114.400 -1.367 RESID 44 (T): HA 4.279 4.279 4.560 -0.281 RESID 44 (T): CA 57.640 57.640 61.158 -3.518 RESID 44 (T): CB 68.328 68.328 71.419 -3.091 RESID 44 (T): H 8.711 8.711 8.279 0.432 RESID 45 (E): N 120.233 120.233 122.737 -2.504 RESID 45 (E): HA 3.892 3.892 4.212 -0.320 RESID 45 (E): CA 56.756 56.756 59.064 -2.308 RESID 45 (E): CB 26.393 26.393 29.508 -3.115 RESID 45 (E): H 8.781 8.781 8.930 -0.149 RESID 46 (A): N 120.833 120.833 122.920 -2.087 RESID 46 (A): HA 3.868 3.868 4.200 -0.332 RESID 46 (A): CA 52.310 52.310 54.708 -2.398 RESID 46 (A): CB 15.394 15.394 18.224 -2.830 RESID 46 (A): H 8.251 8.251 8.072 0.179 RESID 47 (E): N 118.672 118.672 118.153 0.519 RESID 47 (E): HA 3.965 3.965 4.101 -0.136 RESID 47 (E): CA 56.641 56.641 58.711 -2.070 RESID 47 (E): CB 26.623 26.623 29.434 -2.811 RESID 47 (E): H 7.668 7.668 8.581 -0.913 RESID 48 (L): N 119.645 119.645 119.347 0.298 RESID 48 (L): HA 3.892 3.892 4.188 -0.296 RESID 48 (L): CA 55.610 55.610 57.662 -2.052 RESID 48 (L): CB 39.340 39.340 41.359 -2.019 RESID 48 (L): H 8.244 8.244 7.645 0.599 RESID 49 (Q): N 117.446 117.446 116.726 0.720 RESID 49 (Q): HA 3.892 3.892 4.274 -0.382 RESID 49 (Q): CA 56.756 56.756 57.758 -1.002 RESID 49 (Q): CB 26.508 26.508 28.967 -2.459 RESID 49 (Q): H 7.980 7.980 7.682 0.298 RESID 50 (D): N 118.733 118.733 120.020 -1.287 RESID 50 (D): HA 4.267 4.267 4.630 -0.363 RESID 50 (D): CA 54.700 54.700 56.475 -1.775 RESID 50 (D): CB 37.622 37.622 41.753 -4.131 RESID 50 (D): H 7.761 7.761 7.730 0.031 RESID 51 (M): N 118.996 118.996 118.579 0.417 RESID 51 (M): HA 3.892 3.892 4.760 -0.868 RESID 51 (M): CA 56.560 56.560 58.646 -2.086 RESID 51 (M): CB 29.601 29.601 33.519 -3.918 RESID 51 (M): H 7.900 7.900 8.366 -0.466 RESID 52 (I): N 118.833 118.833 119.882 -1.049 RESID 52 (I): HA 3.348 3.348 3.766 -0.418 RESID 52 (I): CA 62.484 62.484 64.236 -1.752 RESID 52 (I): CB 35.330 35.330 37.713 -2.383 RESID 52 (I): H 8.261 8.261 7.659 0.602 RESID 53 (N): N 117.296 117.296 116.415 0.881 RESID 53 (N): HA 4.243 4.243 4.441 -0.198 RESID 53 (N): CA 53.090 53.090 56.213 -3.123 RESID 53 (N): CB 35.330 35.330 38.666 -3.336 RESID 53 (N): H 8.186 8.186 7.762 0.424 RESID 54 (E): N 117.133 117.133 117.770 -0.637 RESID 54 (E): HA 3.965 3.965 4.171 -0.206 RESID 54 (E): CA 56.412 56.412 58.370 -1.958 RESID 54 (E): CB 26.508 26.508 29.912 -3.404 RESID 54 (E): H 7.501 7.501 7.609 -0.108 RESID 55 (V): N 112.928 112.928 120.309 -7.381 RESID 55 (V): HA 4.194 4.194 3.841 0.353 RESID 55 (V): CA 59.505 59.505 66.465 -6.960 RESID 55 (V): CB 30.174 30.174 32.230 -2.056 RESID 55 (V): H 7.575 7.575 8.187 -0.612 RESID 56 (D): N 121.771 121.771 119.938 1.833 RESID 56 (D): HA 4.388 4.388 4.504 -0.116 RESID 56 (D): CA 50.990 50.990 54.231 -3.241 RESID 56 (D): CB 36.820 36.820 39.857 -3.037 RESID 56 (D): H 8.401 8.401 7.985 0.416 RESID 57 (A): N 124.771 124.771 121.004 3.767 RESID 57 (A): HA 4.001 4.001 4.282 -0.281 RESID 57 (A): CA 52.402 52.402 53.439 -1.037 RESID 57 (A): CB 15.280 15.280 19.269 -3.989 RESID 57 (A): H 8.097 8.097 8.028 0.069 RESID 58 (D): N 114.518 114.518 118.965 -4.447 RESID 58 (D): HA 4.400 4.400 4.664 -0.264 RESID 58 (D): CA 50.798 50.798 54.235 -3.437 RESID 58 (D): CB 36.934 36.934 42.062 -5.128 RESID 58 (D): H 8.376 8.376 7.785 0.591 RESID 59 (G): N 108.798 108.798 108.284 0.514 RESID 59 (G): CA 44.490 44.490 45.533 -1.043 RESID 59 (G): H 7.827 7.827 8.739 -0.912 RESID 60 (N): N 119.696 119.696 118.232 1.464 RESID 60 (N): HA 4.688 4.688 4.713 -0.025 RESID 60 (N): CA 51.943 51.943 53.038 -1.095 RESID 60 (N): CB 38.424 38.424 39.246 -0.822 RESID 60 (N): H 9.253 9.253 8.211 1.042 RESID 61 (G): N 110.108 110.108 109.325 0.783 RESID 61 (G): CA 42.870 42.870 45.548 -2.678 RESID 61 (G): H 10.004 10.004 8.556 1.448 RESID 62 (T): N 110.533 110.533 112.702 -2.169 RESID 62 (T): HA 4.629 4.629 4.476 0.153 RESID 62 (T): CA 59.162 59.162 60.187 -1.025 RESID 62 (T): CB 67.526 67.526 72.613 -5.087 RESID 62 (T): H 7.481 7.481 7.408 0.073 RESID 63 (I): N 118.533 118.533 121.493 -2.960 RESID 63 (I): HA 3.783 3.783 4.251 -0.468 RESID 63 (I): CA 60.537 60.537 60.564 -0.027 RESID 63 (I): CB 36.018 36.018 41.088 -5.070 RESID 63 (I): H 8.820 8.820 7.911 0.909 RESID 64 (D): N 122.928 122.928 120.468 2.460 RESID 64 (D): HA 4.327 4.327 5.061 -0.734 RESID 64 (D): CA 51.027 51.027 53.183 -2.156 RESID 64 (D): CB 37.278 37.278 43.910 -6.632 RESID 64 (D): H 8.380 8.380 8.116 0.264 RESID 65 (F): N 118.559 118.559 119.348 -0.789 RESID 65 (F): HA 3.880 3.880 3.822 0.058 RESID 65 (F): CA 56.870 56.870 59.340 -2.470 RESID 65 (F): CB 33.497 33.497 36.194 -2.697 RESID 65 (F): H 8.559 8.559 7.771 0.788 RESID 67 (E): N 117.546 117.546 114.868 2.678 RESID 67 (E): HA 3.904 3.904 4.474 -0.570 RESID 67 (E): CA 56.870 56.870 56.727 0.142 RESID 67 (E): CB 26.623 26.623 30.646 -4.023 RESID 67 (E): H 7.995 7.995 8.423 -0.428 RESID 68 (F): N 122.032 122.032 119.054 2.978 RESID 68 (F): HA 3.904 3.904 4.683 -0.779 RESID 68 (F): CA 59.047 59.047 57.425 1.622 RESID 68 (F): CB 36.934 36.934 37.703 -0.769 RESID 68 (F): H 8.377 8.377 7.927 0.450 RESID 69 (L): N 118.488 118.488 120.806 -2.318 RESID 69 (L): HA 3.179 3.179 3.395 -0.216 RESID 69 (L): CA 55.158 55.158 58.028 -2.870 RESID 69 (L): CB 38.195 38.195 40.980 -2.785 RESID 69 (L): H 8.393 8.393 8.246 0.147 RESID 70 (T): N 115.208 115.208 114.470 0.738 RESID 70 (T): HA 3.638 3.638 3.902 -0.264 RESID 70 (T): CA 63.630 63.630 66.424 -2.795 RESID 70 (T): CB 65.578 65.578 68.292 -2.714 RESID 70 (T): H 7.658 7.658 8.276 -0.618 RESID 71 (M): N 121.221 121.221 119.877 1.344 RESID 71 (M): HA 3.892 3.892 4.217 -0.325 RESID 71 (M): CA 56.303 56.303 58.914 -2.611 RESID 71 (M): CB 29.831 29.831 32.427 -2.596 RESID 71 (M): H 7.653 7.653 7.268 0.385 RESID 72 (M): N 117.459 117.459 117.606 -0.147 RESID 72 (M): HA 3.892 3.892 4.280 -0.388 RESID 72 (M): CA 53.777 53.777 57.098 -3.321 RESID 72 (M): CB 29.029 29.029 31.722 -2.693 RESID 72 (M): H 7.956 7.956 7.528 0.428 RESID 73 (A): N 120.856 120.856 121.572 -0.716 RESID 73 (A): HA 3.868 3.868 4.101 -0.233 RESID 73 (A): CA 52.402 52.402 54.640 -2.238 RESID 73 (A): CB 15.280 15.280 18.840 -3.560 RESID 73 (A): H 8.230 8.230 8.295 -0.065 RESID 74 (R): N 116.530 116.530 116.224 0.306 RESID 74 (R): HA 3.892 3.892 4.300 -0.408 RESID 74 (R): CA 56.297 56.297 58.069 -1.772 RESID 74 (R): CB 27.997 27.997 29.887 -1.890 RESID 74 (R): H 7.409 7.409 7.948 -0.539 RESID 75 (K): N 118.008 118.008 120.523 -2.515 RESID 75 (K): HA 3.965 3.965 4.165 -0.200 RESID 75 (K): CA 55.495 55.495 58.825 -3.330 RESID 75 (K): CB 26.279 26.279 32.476 -6.197 RESID 75 (K): H 7.657 7.657 7.853 -0.196 RESID 76 (M): N 117.646 117.646 112.798 4.848 RESID 76 (M): HA 4.146 4.146 4.672 -0.526 RESID 76 (M): CA 53.947 53.947 57.490 -3.543 RESID 76 (M): CB 29.487 29.487 34.423 -4.936 RESID 76 (M): H 7.883 7.883 7.480 0.403 RESID 77 (K): N 120.334 120.334 119.547 0.787 RESID 77 (K): HA 3.941 3.941 4.140 -0.199 RESID 77 (K): CA 56.526 56.526 58.820 -2.294 RESID 77 (K): CB 27.425 27.425 32.500 -5.075 RESID 77 (K): H 7.658 7.658 7.951 -0.293 RESID 78 (D): N 121.733 121.733 116.473 5.260 RESID 78 (D): HA 4.194 4.194 4.777 -0.583 RESID 78 (D): CA 52.516 52.516 54.982 -2.466 RESID 78 (D): CB 40.028 40.028 41.761 -1.733 RESID 78 (D): H 8.212 8.212 7.764 0.448 RESID 79 (T): N 114.651 114.651 114.992 -0.341 RESID 79 (T): HA 4.170 4.170 4.166 0.004 RESID 79 (T): CA 59.391 59.391 64.543 -5.152 RESID 79 (T): CB 67.067 67.067 69.580 -2.513 RESID 79 (T): H 8.048 8.048 8.073 -0.025 RESID 80 (D): N 122.484 122.484 119.782 2.702 RESID 80 (D): HA 4.363 4.363 4.827 -0.464 RESID 80 (D): CA 50.850 50.850 54.193 -3.343 RESID 80 (D): CB 36.705 36.705 42.624 -5.919 RESID 80 (D): H 8.432 8.432 8.331 0.101 RESID 81 (S): N 117.135 117.135 118.188 -1.053 RESID 81 (S): HA 4.267 4.267 4.600 -0.333 RESID 81 (S): CA 56.870 56.870 59.786 -2.916 RESID 81 (S): CB 60.884 60.884 63.469 -2.586 RESID 81 (S): H 8.403 8.403 8.659 -0.256 RESID 82 (E): N 121.723 121.723 121.611 0.112 RESID 82 (E): HA 3.883 3.883 4.251 -0.368 RESID 82 (E): CA 56.707 56.707 59.143 -2.436 RESID 82 (E): CB 29.831 29.831 29.319 0.512 RESID 82 (E): H 8.443 8.443 8.504 -0.061 RESID 83 (E): N 119.259 119.259 118.307 0.952 RESID 83 (E): HA 3.883 3.883 4.165 -0.282 RESID 83 (E): CA 56.606 56.606 58.797 -2.191 RESID 83 (E): CB 29.364 29.364 29.238 0.127 RESID 83 (E): H 8.118 8.118 8.758 -0.640 RESID 84 (E): N 118.060 118.060 117.822 0.238 RESID 84 (E): HA 3.871 3.871 4.193 -0.322 RESID 84 (E): CA 56.606 56.606 58.462 -1.856 RESID 84 (E): CB 25.817 25.817 29.554 -3.737 RESID 84 (E): H 8.212 8.212 7.817 0.395 RESID 85 (I): N 120.736 120.736 118.848 1.888 RESID 85 (I): HA 3.678 3.678 4.043 -0.365 RESID 85 (I): CA 62.484 62.484 64.906 -2.422 RESID 85 (I): CB 35.445 35.445 38.450 -3.005 RESID 85 (I): H 7.964 7.964 7.379 0.585 RESID 86 (R): N 121.452 121.452 119.833 1.619 RESID 86 (R): HA 3.989 3.989 4.288 -0.299 RESID 86 (R): CA 56.985 56.985 59.246 -2.261 RESID 86 (R): CB 26.856 26.856 29.436 -2.580 RESID 86 (R): H 8.351 8.351 8.005 0.346 RESID 87 (E): N 118.288 118.288 119.625 -1.337 RESID 87 (E): HA 3.861 3.861 4.327 -0.466 RESID 87 (E): CA 56.606 56.606 58.480 -1.874 RESID 87 (E): CB 25.817 25.817 29.585 -3.768 RESID 87 (E): H 8.238 8.238 7.886 0.352 RESID 88 (A): N 120.408 120.408 122.476 -2.068 RESID 88 (A): HA 4.013 4.013 4.292 -0.279 RESID 88 (A): CA 52.263 52.263 55.051 -2.788 RESID 88 (A): CB 15.080 15.080 18.590 -3.510 RESID 88 (A): H 7.960 7.960 8.405 -0.445 RESID 89 (F): N 118.123 118.123 116.770 1.353 RESID 89 (F): HA 3.058 3.058 4.447 -1.389 RESID 89 (F): CA 59.703 59.703 59.314 0.389 RESID 89 (F): CB 36.774 36.774 39.182 -2.408 RESID 89 (F): H 8.498 8.498 7.388 1.110 RESID 90 (R): N 116.002 116.002 117.596 -1.594 RESID 90 (R): HA 3.892 3.892 3.759 0.134 RESID 90 (R): CA 56.168 56.168 57.003 -0.835 RESID 90 (R): CB 27.654 27.654 30.175 -2.521 RESID 90 (R): H 7.860 7.860 7.600 0.260 RESID 91 (V): N 118.008 118.008 117.322 0.686 RESID 91 (V): HA 3.243 3.243 3.887 -0.644 RESID 91 (V): CA 63.357 63.357 65.516 -2.159 RESID 91 (V): CB 28.444 28.444 32.589 -4.145 RESID 91 (V): H 7.300 7.300 7.507 -0.207 RESID 92 (F): N 113.024 113.024 115.199 -2.175 RESID 92 (F): HA 3.967 3.967 4.322 -0.355 RESID 92 (F): CA 57.558 57.558 59.411 -1.853 RESID 92 (F): CB 38.838 38.838 40.747 -1.909 RESID 92 (F): H 6.805 6.805 7.988 -1.183 RESID 93 (D): N 116.393 116.393 119.780 -3.387 RESID 93 (D): HA 4.496 4.496 4.438 0.058 RESID 93 (D): CA 49.525 49.525 55.153 -5.628 RESID 93 (D): CB 35.788 35.788 40.453 -4.665 RESID 93 (D): H 8.018 8.018 7.762 0.256 RESID 94 (K): N 125.158 125.158 123.792 1.366 RESID 94 (K): HA 3.892 3.892 4.078 -0.186 RESID 94 (K): CA 56.183 56.183 58.196 -2.013 RESID 94 (K): CB 29.945 29.945 32.942 -2.997 RESID 94 (K): H 7.721 7.721 7.910 -0.189 RESID 95 (D): N 113.893 113.893 117.954 -4.061 RESID 95 (D): HA 4.415 4.415 4.464 -0.049 RESID 95 (D): CA 50.683 50.683 54.878 -4.195 RESID 95 (D): CB 36.774 36.774 40.348 -3.574 RESID 95 (D): H 8.156 8.156 8.304 -0.148 RESID 96 (G): N 108.799 108.799 107.293 1.506 RESID 96 (G): CA 44.344 44.344 46.249 -1.905 RESID 96 (G): H 7.717 7.717 8.452 -0.735 RESID 97 (N): N 119.381 119.381 118.165 1.216 RESID 97 (N): HA 4.500 4.500 4.806 -0.306 RESID 97 (N): CA 49.916 49.916 52.987 -3.071 RESID 97 (N): CB 35.183 35.183 39.143 -3.960 RESID 97 (N): H 8.312 8.312 8.235 0.077 RESID 98 (G): N 112.330 112.330 105.976 6.354 RESID 98 (G): CA 42.434 42.434 45.285 -2.851 RESID 98 (G): H 10.555 10.555 8.034 2.521 RESID 99 (Y): N 116.075 116.075 119.400 -3.325 RESID 99 (Y): HA 4.871 4.871 4.847 0.024 RESID 99 (Y): CA 53.582 53.582 56.309 -2.727 RESID 99 (Y): CB 39.981 39.981 39.704 0.277 RESID 99 (Y): H 7.650 7.650 7.807 -0.157 RESID 100 (I): N 126.834 126.834 126.461 0.373 RESID 100 (I): HA 4.493 4.493 4.165 0.328 RESID 100 (I): CA 58.616 58.616 61.498 -2.881 RESID 100 (I): CB 35.903 35.903 36.425 -0.522 RESID 100 (I): H 10.037 10.037 8.717 1.320 RESID 101 (S): N 123.486 123.486 122.560 0.926 RESID 101 (S): HA 4.738 4.738 4.569 0.169 RESID 101 (S): CA 52.897 52.897 57.710 -4.813 RESID 101 (S): CB 64.134 64.134 64.543 -0.409 RESID 101 (S): H 8.904 8.904 7.874 1.030 RESID 102 (A): N 122.796 122.796 122.765 0.031 RESID 102 (A): HA 3.747 3.747 4.028 -0.281 RESID 102 (A): CA 53.093 53.093 55.096 -2.003 RESID 102 (A): CB 15.114 15.114 18.221 -3.107 RESID 102 (A): H 9.246 9.246 8.694 0.552 RESID 103 (A): N 118.362 118.362 118.180 0.182 RESID 103 (A): HA 3.861 3.861 4.163 -0.302 RESID 103 (A): CA 52.409 52.409 53.809 -1.400 RESID 103 (A): CB 15.456 15.456 18.690 -3.234 RESID 103 (A): H 8.214 8.214 8.299 -0.085 RESID 104 (E): N 120.187 120.187 120.172 0.015 RESID 104 (E): HA 3.904 3.904 4.174 -0.270 RESID 104 (E): CA 56.563 56.563 58.390 -1.827 RESID 104 (E): CB 26.400 26.400 29.564 -3.164 RESID 104 (E): H 7.864 7.864 7.790 0.074 RESID 105 (L): N 121.050 121.050 120.528 0.522 RESID 105 (L): HA 3.892 3.892 4.158 -0.266 RESID 105 (L): CA 55.732 55.732 58.119 -2.387 RESID 105 (L): CB 39.340 39.340 42.128 -2.788 RESID 105 (L): H 8.341 8.341 8.858 -0.517 RESID 106 (R): N 118.494 118.494 119.302 -0.808 RESID 106 (R): HA 3.904 3.904 4.053 -0.149 RESID 106 (R): CA 55.724 55.724 58.758 -3.034 RESID 106 (R): CB 29.945 29.945 29.126 0.819 RESID 106 (R): H 8.852 8.852 7.737 1.115 RESID 107 (H): N 118.921 118.921 119.226 -0.305 RESID 107 (H): HA 3.876 3.876 4.404 -0.528 RESID 107 (H): CA 56.807 56.807 59.267 -2.460 RESID 107 (H): CB 27.198 27.198 29.826 -2.628 RESID 107 (H): H 8.045 8.045 8.463 -0.418 RESID 108 (V): N 118.991 118.991 120.503 -1.512 RESID 108 (V): HA 3.385 3.385 3.499 -0.114 RESID 108 (V): CA 64.285 64.285 66.572 -2.287 RESID 108 (V): CB 28.908 28.908 31.093 -2.184 RESID 108 (V): H 7.766 7.766 8.576 -0.810 RESID 109 (M): N 115.789 115.789 119.167 -3.378 RESID 109 (M): HA 4.139 4.139 3.971 0.168 RESID 109 (M): CA 54.461 54.461 59.945 -5.484 RESID 109 (M): CB 29.706 29.706 32.426 -2.720 RESID 109 (M): H 8.333 8.333 8.568 -0.235 RESID 110 (T): N 116.700 116.700 112.869 3.831 RESID 110 (T): HA 3.935 3.935 4.177 -0.242 RESID 110 (T): CA 63.845 63.845 65.347 -1.502 RESID 110 (T): CB 66.072 66.072 67.991 -1.919 RESID 110 (T): H 8.603 8.603 8.311 0.292 RESID 111 (N): N 123.354 123.354 119.379 3.975 RESID 111 (N): HA 4.242 4.242 4.584 -0.342 RESID 111 (N): CA 53.093 53.093 55.346 -2.253 RESID 111 (N): CB 35.292 35.292 38.730 -3.438 RESID 111 (N): H 7.991 7.991 7.381 0.610 RESID 112 (L): N 118.291 118.291 117.801 0.490 RESID 112 (L): HA 4.182 4.182 4.213 -0.031 RESID 112 (L): CA 52.653 52.653 56.090 -3.438 RESID 112 (L): CB 39.738 39.738 42.703 -2.965 RESID 112 (L): H 7.754 7.754 8.002 -0.248 RESID 113 (G): N 106.894 106.894 104.663 2.231 RESID 113 (G): CA 42.536 42.536 44.599 -2.062 RESID 113 (G): H 7.778 7.778 8.158 -0.380 RESID 114 (E): N 119.776 119.776 121.422 -1.646 RESID 114 (E): HA 4.267 4.267 4.490 -0.223 RESID 114 (E): CA 52.067 52.067 55.252 -3.185 RESID 114 (E): CB 26.616 26.616 32.186 -5.570 RESID 114 (E): H 7.957 7.957 8.492 -0.535 RESID 115 (K): N 124.429 124.429 121.327 3.102 RESID 115 (K): HA 4.255 4.255 4.466 -0.211 RESID 115 (K): CA 52.848 52.848 55.491 -2.643 RESID 115 (K): CB 30.518 30.518 33.640 -3.122 RESID 115 (K): H 8.591 8.591 8.393 0.198 RESID 116 (L): N 124.724 124.724 125.113 -0.389 RESID 116 (L): HA 4.690 4.690 4.829 -0.139 RESID 116 (L): CA 51.089 51.089 54.046 -2.957 RESID 116 (L): CB 42.588 42.588 44.885 -2.297 RESID 116 (L): H 8.066 8.066 8.458 -0.392 RESID 117 (T): N 113.912 113.912 117.745 -3.833 RESID 117 (T): HA 4.302 4.302 4.345 -0.043 RESID 117 (T): CA 57.834 57.834 62.252 -4.418 RESID 117 (T): CB 68.580 68.580 70.864 -2.284 RESID 117 (T): H 9.165 9.165 8.838 0.327 RESID 118 (D): N 120.787 120.787 120.068 0.719 RESID 118 (D): HA 4.061 4.061 4.442 -0.381 RESID 118 (D): CA 55.243 55.243 57.541 -2.297 RESID 118 (D): CB 37.002 37.002 40.985 -3.983 RESID 118 (D): H 8.860 8.860 8.765 0.095 RESID 119 (E): N 119.091 119.091 117.222 1.869 RESID 119 (E): HA 3.892 3.892 4.285 -0.393 RESID 119 (E): CA 57.149 57.149 57.361 -0.212 RESID 119 (E): CB 25.931 25.931 29.383 -3.452 RESID 119 (E): H 8.618 8.618 8.649 -0.031 RESID 120 (E): N 120.037 120.037 117.944 2.093 RESID 120 (E): HA 3.880 3.880 4.215 -0.335 RESID 120 (E): CA 56.319 56.319 57.757 -1.438 RESID 120 (E): CB 25.830 25.830 29.805 -3.975 RESID 120 (E): H 7.659 7.659 8.549 -0.890 RESID 121 (V): N 122.512 122.512 114.337 8.175 RESID 121 (V): HA 3.385 3.385 4.028 -0.643 RESID 121 (V): CA 64.090 64.090 63.930 0.160 RESID 121 (V): CB 28.680 28.680 31.985 -3.305 RESID 121 (V): H 7.887 7.887 7.240 0.647 RESID 122 (D): N 119.993 119.993 121.962 -1.969 RESID 122 (D): HA 4.157 4.157 4.552 -0.395 RESID 122 (D): CA 54.901 54.901 56.159 -1.258 RESID 122 (D): CB 37.572 37.572 39.500 -1.928 RESID 122 (D): H 7.973 7.973 8.599 -0.626 RESID 123 (E): N 119.521 119.521 114.937 4.584 RESID 123 (E): HA 3.880 3.880 4.509 -0.629 RESID 123 (E): CA 56.612 56.612 56.405 0.207 RESID 123 (E): CB 26.172 26.172 30.901 -4.729 RESID 123 (E): H 7.903 7.903 8.138 -0.235 RESID 124 (M): N 118.961 118.961 119.372 -0.411 RESID 124 (M): HA 3.892 3.892 4.537 -0.645 RESID 124 (M): CA 56.905 56.905 56.014 0.891 RESID 124 (M): CB 29.250 29.250 33.396 -4.146 RESID 124 (M): H 7.496 7.496 7.926 -0.430 RESID 125 (I): N 117.801 117.801 118.991 -1.190 RESID 125 (I): HA 3.409 3.409 3.884 -0.475 RESID 125 (I): CA 60.131 60.131 64.087 -3.956 RESID 125 (I): CB 33.240 33.240 37.946 -4.706 RESID 125 (I): H 7.762 7.762 7.594 0.168 RESID 126 (R): N 117.729 117.729 118.879 -1.150 RESID 126 (R): HA 3.883 3.883 4.036 -0.153 RESID 126 (R): CA 56.673 56.673 59.428 -2.755 RESID 126 (R): CB 29.478 29.478 29.802 -0.324 RESID 126 (R): H 8.055 8.055 8.629 -0.574 RESID 127 (E): N 117.539 117.539 115.688 1.851 RESID 127 (E): HA 3.861 3.861 4.152 -0.291 RESID 127 (E): CA 56.319 56.319 58.461 -2.142 RESID 127 (E): CB 26.286 26.286 29.408 -3.122 RESID 127 (E): H 7.700 7.700 8.403 -0.703 RESID 128 (A): N 116.677 116.677 119.149 -2.472 RESID 128 (A): HA 4.500 4.500 4.379 0.121 RESID 128 (A): CA 48.205 48.205 51.930 -3.725 RESID 128 (A): CB 19.633 19.633 20.939 -1.306 RESID 128 (A): H 7.223 7.223 7.464 -0.241 RESID 129 (D): N 118.030 118.030 119.941 -1.911 RESID 129 (D): HA 4.460 4.460 4.526 -0.066 RESID 129 (D): CA 51.485 51.485 56.000 -4.515 RESID 129 (D): CB 38.195 38.195 41.260 -3.064 RESID 129 (D): H 7.895 7.895 8.380 -0.485 RESID 130 (I): N 127.693 127.693 126.170 1.523 RESID 130 (I): HA 3.797 3.797 4.060 -0.263 RESID 130 (I): CA 60.522 60.522 63.239 -2.717 RESID 130 (I): CB 36.090 36.090 38.426 -2.336 RESID 130 (I): H 8.148 8.148 8.455 -0.307 RESID 131 (D): N 116.409 116.409 120.989 -4.580 RESID 131 (D): HA 4.376 4.376 4.620 -0.244 RESID 131 (D): CA 51.187 51.187 54.796 -3.609 RESID 131 (D): CB 37.468 37.468 41.519 -4.051 RESID 131 (D): H 8.288 8.288 8.339 -0.051 RESID 132 (G): N 108.363 108.363 108.899 -0.536 RESID 132 (G): CA 44.638 44.638 45.270 -0.632 RESID 132 (G): H 7.630 7.630 8.088 -0.458 RESID 133 (D): N 120.183 120.183 120.469 -0.286 RESID 133 (D): HA 4.329 4.329 4.646 -0.317 RESID 133 (D): CA 50.942 50.942 54.761 -3.819 RESID 133 (D): CB 37.458 37.458 42.003 -4.545 RESID 133 (D): H 8.298 8.298 8.687 -0.389 RESID 134 (G): N 112.149 112.149 109.330 2.819 RESID 134 (G): CA 43.122 43.122 45.092 -1.970 RESID 134 (G): H 10.079 10.079 8.432 1.647 RESID 135 (Q): N 115.069 115.069 118.002 -2.933 RESID 135 (Q): HA 4.844 4.844 4.553 0.291 RESID 135 (Q): CA 50.454 50.454 54.497 -4.043 RESID 135 (Q): CB 30.614 30.614 30.796 -0.182 RESID 135 (Q): H 7.922 7.922 7.792 0.130 RESID 136 (V): N 125.107 125.107 126.720 -1.613 RESID 136 (V): HA 5.096 5.096 4.197 0.899 RESID 136 (V): CA 58.713 58.713 62.803 -4.090 RESID 136 (V): CB 31.416 31.416 32.704 -1.288 RESID 136 (V): H 9.046 9.046 7.892 1.154 RESID 137 (N): N 128.858 128.858 124.011 4.847 RESID 137 (N): HA 5.226 5.226 4.959 0.267 RESID 137 (N): CA 48.352 48.352 53.435 -5.083 RESID 137 (N): CB 35.640 35.640 40.146 -4.506 RESID 137 (N): H 9.458 9.458 8.494 0.964 RESID 138 (Y): N 118.481 118.481 119.948 -1.467 RESID 138 (Y): HA 3.603 3.603 4.358 -0.755 RESID 138 (Y): CA 59.669 59.669 61.901 -2.232 RESID 138 (Y): CB 37.572 37.572 37.815 -0.243 RESID 138 (Y): H 8.235 8.235 9.241 -1.006 RESID 139 (E): N 118.474 118.474 118.507 -0.033 RESID 139 (E): HA 3.868 3.868 4.104 -0.236 RESID 139 (E): CA 57.540 57.540 59.696 -2.156 RESID 139 (E): CB 26.274 26.274 28.970 -2.696 RESID 139 (E): H 8.067 8.067 8.986 -0.919 RESID 140 (E): N 119.279 119.279 118.288 0.991 RESID 140 (E): HA 3.880 3.880 4.275 -0.395 RESID 140 (E): CA 56.025 56.025 58.299 -2.274 RESID 140 (E): CB 26.274 26.274 29.101 -2.827 RESID 140 (E): H 8.742 8.742 8.737 0.005 RESID 141 (F): N 124.141 124.141 120.181 3.960 RESID 141 (F): HA 3.602 3.602 4.209 -0.607 RESID 141 (F): CA 59.447 59.447 60.527 -1.080 RESID 141 (F): CB 37.686 37.686 39.305 -1.619 RESID 141 (F): H 8.593 8.593 7.628 0.965 RESID 142 (V): N 118.383 118.383 117.255 1.128 RESID 142 (V): HA 2.986 2.986 3.668 -0.682 RESID 142 (V): CA 64.432 64.432 65.421 -0.990 RESID 142 (V): CB 28.908 28.908 32.062 -3.154 RESID 142 (V): H 8.776 8.776 8.204 0.572 RESID 143 (Q): N 119.891 119.891 119.665 0.226 RESID 143 (Q): HA 3.671 3.671 4.005 -0.334 RESID 143 (Q): CA 56.514 56.514 58.706 -2.192 RESID 143 (Q): CB 25.246 25.246 28.572 -3.326 RESID 143 (Q): H 7.787 7.787 7.785 0.002 RESID 144 (M): N 118.429 118.429 116.498 1.931 RESID 144 (M): HA 3.892 3.892 4.284 -0.392 RESID 144 (M): CA 55.683 55.683 56.032 -0.349 RESID 144 (M): CB 28.110 28.110 31.552 -3.442 RESID 144 (M): H 7.450 7.450 7.560 -0.110 RESID 145 (M): N 114.145 114.145 116.576 -2.431 RESID 145 (M): HA 3.905 3.905 4.206 -0.301 RESID 145 (M): CA 53.630 53.630 58.028 -4.398 RESID 145 (M): CB 29.592 29.592 32.615 -3.023 RESID 145 (M): H 7.724 7.724 7.732 -0.008 RESID 146 (T): N 108.482 108.482 113.763 -5.281 RESID 146 (T): HA 4.170 4.170 4.335 -0.165 RESID 146 (T): CA 59.251 59.251 62.379 -3.128 RESID 146 (T): CB 67.896 67.896 69.616 -1.720 RESID 146 (T): H 7.700 7.700 7.047 0.653 RESID 147 (A): N 126.469 126.469 125.305 1.164 RESID 147 (A): HA 4.095 4.095 3.785 0.310 RESID 147 (A): CA 50.307 50.307 54.444 -4.137 RESID 147 (A): CB 16.336 16.336 18.360 -2.024 RESID 147 (A): H 7.291 7.291 8.727 -1.436 N HA C CA CB H RESID 4 (L): 1.488 -0.155 ----- -2.806 -1.064 -0.023 RESID 5 (T): 3.321 -0.239 ----- -1.143 -2.706 0.950 RESID 6 (E): 0.103 -0.109 ----- -2.644 -2.838 0.117 RESID 7 (E): 0.849 -0.049 ----- -2.187 -2.398 0.252 RESID 8 (Q): 0.481 -0.156 ----- -1.089 -1.669 -0.025 RESID 9 (I): -1.617 -0.386 ----- -1.685 -2.442 0.863 RESID 10 (A): -0.320 -0.084 ----- -2.315 -3.871 -0.425 RESID 11 (E): 6.246 -0.969 ----- -0.036 -3.970 -0.012 RESID 12 (F): -0.656 0.499 ----- -5.844 -4.663 0.764 RESID 13 (K): 2.078 -0.231 ----- -1.943 -2.081 1.202 RESID 14 (E): -0.559 -0.266 ----- -2.346 -2.878 -0.079 RESID 15 (A): -1.112 0.045 ----- -2.040 -1.958 -0.947 RESID 16 (F): 1.484 -0.541 ----- -1.045 -3.549 0.899 RESID 17 (S): -3.482 -0.292 ----- -0.566 -2.567 0.135 RESID 18 (L): 0.408 -0.471 ----- -2.130 -3.486 -1.076 RESID 19 (F): 1.297 -0.654 ----- -0.837 -7.740 -0.351 RESID 20 (D): 0.532 0.309 ----- -3.053 -1.235 -0.812 RESID 21 (K): 3.365 -0.490 ----- -1.391 -2.804 0.038 RESID 22 (D): -3.090 -0.132 ----- -4.284 -4.135 0.334 RESID 23 (G): 3.564 ----- ----- -1.627 ----- -0.368 RESID 24 (D): -0.194 -0.360 ----- -2.546 -3.928 0.622 RESID 25 (G): 2.874 ----- ----- -2.881 ----- 1.906 RESID 26 (T): -7.584 1.202 ----- -2.932 -1.303 -0.155 RESID 27 (I): -6.906 -0.350 ----- -2.129 -2.633 -0.123 RESID 28 (T): -4.340 0.765 ----- -5.204 -1.398 -0.326 RESID 29 (T): -2.710 -0.246 ----- -1.090 -2.856 -0.374 RESID 30 (K): -2.058 -0.045 ----- -2.973 -2.660 -0.894 RESID 31 (E): 2.866 -0.157 ----- 0.955 -3.179 -0.429 RESID 32 (L): -1.935 0.037 ----- -2.815 -2.550 -0.388 RESID 33 (G): 0.927 ----- ----- -1.940 ----- 0.211 RESID 34 (T): -0.635 -0.189 ----- -2.037 -2.738 -0.102 RESID 35 (V): 0.749 -0.514 ----- -1.958 -2.250 0.153 RESID 36 (M): -0.010 -0.280 ----- -2.002 -6.785 0.478 RESID 37 (R): 0.113 -0.763 ----- -2.475 -3.005 0.098 RESID 38 (S): 1.702 -0.137 ----- -2.119 4.665 -0.327 RESID 39 (L): 1.455 -0.035 ----- -3.465 -1.923 -0.070 RESID 40 (G): -0.172 ----- ----- -1.873 ----- -0.147 RESID 41 (Q): -2.656 -0.065 ----- -2.656 0.850 0.003 RESID 42 (N): -5.506 -0.026 ----- -1.859 -2.494 -0.204 RESID 44 (T): -1.367 -0.281 ----- -3.518 -3.091 0.432 RESID 45 (E): -2.504 -0.320 ----- -2.308 -3.115 -0.149 RESID 46 (A): -2.087 -0.332 ----- -2.398 -2.830 0.179 RESID 47 (E): 0.519 -0.136 ----- -2.070 -2.811 -0.913 RESID 48 (L): 0.298 -0.296 ----- -2.052 -2.019 0.599 RESID 49 (Q): 0.720 -0.382 ----- -1.002 -2.459 0.298 RESID 50 (D): -1.287 -0.363 ----- -1.775 -4.131 0.031 RESID 51 (M): 0.417 -0.868 ----- -2.086 -3.918 -0.466 RESID 52 (I): -1.049 -0.418 ----- -1.752 -2.383 0.602 RESID 53 (N): 0.881 -0.198 ----- -3.123 -3.336 0.424 RESID 54 (E): -0.637 -0.206 ----- -1.958 -3.404 -0.108 RESID 55 (V): -7.381 0.353 ----- -6.960 -2.056 -0.612 RESID 56 (D): 1.833 -0.116 ----- -3.241 -3.037 0.416 RESID 57 (A): 3.767 -0.281 ----- -1.037 -3.989 0.069 RESID 58 (D): -4.447 -0.264 ----- -3.437 -5.128 0.591 RESID 59 (G): 0.514 ----- ----- -1.043 ----- -0.912 RESID 60 (N): 1.464 -0.025 ----- -1.095 -0.822 1.042 RESID 61 (G): 0.783 ----- ----- -2.678 ----- 1.448 RESID 62 (T): -2.169 0.153 ----- -1.025 -5.087 0.073 RESID 63 (I): -2.960 -0.468 ----- -0.027 -5.070 0.909 RESID 64 (D): 2.460 -0.734 ----- -2.156 -6.632 0.264 RESID 65 (F): -0.789 0.058 ----- -2.470 -2.697 0.788 RESID 67 (E): 2.678 -0.570 ----- 0.142 -4.023 -0.428 RESID 68 (F): 2.978 -0.779 ----- 1.622 -0.769 0.450 RESID 69 (L): -2.318 -0.216 ----- -2.870 -2.785 0.147 RESID 70 (T): 0.738 -0.264 ----- -2.795 -2.714 -0.618 RESID 71 (M): 1.344 -0.325 ----- -2.611 -2.596 0.385 RESID 72 (M): -0.147 -0.388 ----- -3.321 -2.693 0.428 RESID 73 (A): -0.716 -0.233 ----- -2.238 -3.560 -0.065 RESID 74 (R): 0.306 -0.408 ----- -1.772 -1.890 -0.539 RESID 75 (K): -2.515 -0.200 ----- -3.330 -6.197 -0.196 RESID 76 (M): 4.848 -0.526 ----- -3.543 -4.936 0.403 RESID 77 (K): 0.787 -0.199 ----- -2.294 -5.075 -0.293 RESID 78 (D): 5.260 -0.583 ----- -2.466 -1.733 0.448 RESID 79 (T): -0.341 0.004 ----- -5.152 -2.513 -0.025 RESID 80 (D): 2.702 -0.464 ----- -3.343 -5.919 0.101 RESID 81 (S): -1.053 -0.333 ----- -2.916 -2.586 -0.256 RESID 82 (E): 0.112 -0.368 ----- -2.436 0.512 -0.061 RESID 83 (E): 0.952 -0.282 ----- -2.191 0.127 -0.640 RESID 84 (E): 0.238 -0.322 ----- -1.856 -3.737 0.395 RESID 85 (I): 1.888 -0.365 ----- -2.422 -3.005 0.585 RESID 86 (R): 1.619 -0.299 ----- -2.261 -2.580 0.346 RESID 87 (E): -1.337 -0.466 ----- -1.874 -3.768 0.352 RESID 88 (A): -2.068 -0.279 ----- -2.788 -3.510 -0.445 RESID 89 (F): 1.353 -1.389 ----- 0.389 -2.408 1.110 RESID 90 (R): -1.594 0.134 ----- -0.835 -2.521 0.260 RESID 91 (V): 0.686 -0.644 ----- -2.159 -4.145 -0.207 RESID 92 (F): -2.175 -0.355 ----- -1.853 -1.909 -1.183 RESID 93 (D): -3.387 0.058 ----- -5.628 -4.665 0.256 RESID 94 (K): 1.366 -0.186 ----- -2.013 -2.997 -0.189 RESID 95 (D): -4.061 -0.049 ----- -4.195 -3.574 -0.148 RESID 96 (G): 1.506 ----- ----- -1.905 ----- -0.735 RESID 97 (N): 1.216 -0.306 ----- -3.071 -3.960 0.077 RESID 98 (G): 6.354 ----- ----- -2.851 ----- 2.521 RESID 99 (Y): -3.325 0.024 ----- -2.727 0.277 -0.157 RESID 100 (I): 0.373 0.328 ----- -2.881 -0.522 1.320 RESID 101 (S): 0.926 0.169 ----- -4.813 -0.409 1.030 RESID 102 (A): 0.031 -0.281 ----- -2.003 -3.107 0.552 RESID 103 (A): 0.182 -0.302 ----- -1.400 -3.234 -0.085 RESID 104 (E): 0.015 -0.270 ----- -1.827 -3.164 0.074 RESID 105 (L): 0.522 -0.266 ----- -2.387 -2.788 -0.517 RESID 106 (R): -0.808 -0.149 ----- -3.034 0.819 1.115 RESID 107 (H): -0.305 -0.528 ----- -2.460 -2.628 -0.418 RESID 108 (V): -1.512 -0.114 ----- -2.287 -2.184 -0.810 RESID 109 (M): -3.378 0.168 ----- -5.484 -2.720 -0.235 RESID 110 (T): 3.831 -0.242 ----- -1.502 -1.919 0.292 RESID 111 (N): 3.975 -0.342 ----- -2.253 -3.438 0.610 RESID 112 (L): 0.490 -0.031 ----- -3.438 -2.965 -0.248 RESID 113 (G): 2.231 ----- ----- -2.062 ----- -0.380 RESID 114 (E): -1.646 -0.223 ----- -3.185 -5.570 -0.535 RESID 115 (K): 3.102 -0.211 ----- -2.643 -3.122 0.198 RESID 116 (L): -0.389 -0.139 ----- -2.957 -2.297 -0.392 RESID 117 (T): -3.833 -0.043 ----- -4.418 -2.284 0.327 RESID 118 (D): 0.719 -0.381 ----- -2.297 -3.983 0.095 RESID 119 (E): 1.869 -0.393 ----- -0.212 -3.452 -0.031 RESID 120 (E): 2.093 -0.335 ----- -1.438 -3.975 -0.890 RESID 121 (V): 8.175 -0.643 ----- 0.160 -3.305 0.647 RESID 122 (D): -1.969 -0.395 ----- -1.258 -1.928 -0.626 RESID 123 (E): 4.584 -0.629 ----- 0.207 -4.729 -0.235 RESID 124 (M): -0.411 -0.645 ----- 0.891 -4.146 -0.430 RESID 125 (I): -1.190 -0.475 ----- -3.956 -4.706 0.168 RESID 126 (R): -1.150 -0.153 ----- -2.755 -0.324 -0.574 RESID 127 (E): 1.851 -0.291 ----- -2.142 -3.122 -0.703 RESID 128 (A): -2.472 0.121 ----- -3.725 -1.306 -0.241 RESID 129 (D): -1.911 -0.066 ----- -4.515 -3.064 -0.485 RESID 130 (I): 1.523 -0.263 ----- -2.717 -2.336 -0.307 RESID 131 (D): -4.580 -0.244 ----- -3.609 -4.051 -0.051 RESID 132 (G): -0.536 ----- ----- -0.632 ----- -0.458 RESID 133 (D): -0.286 -0.317 ----- -3.819 -4.545 -0.389 RESID 134 (G): 2.819 ----- ----- -1.970 ----- 1.647 RESID 135 (Q): -2.933 0.291 ----- -4.043 -0.182 0.130 RESID 136 (V): -1.613 0.899 ----- -4.090 -1.288 1.154 RESID 137 (N): 4.847 0.267 ----- -5.083 -4.506 0.964 RESID 138 (Y): -1.467 -0.755 ----- -2.232 -0.243 -1.006 RESID 139 (E): -0.033 -0.236 ----- -2.156 -2.696 -0.919 RESID 140 (E): 0.991 -0.395 ----- -2.274 -2.827 0.005 RESID 141 (F): 3.960 -0.607 ----- -1.080 -1.619 0.965 RESID 142 (V): 1.128 -0.682 ----- -0.990 -3.154 0.572 RESID 143 (Q): 0.226 -0.334 ----- -2.192 -3.326 0.002 RESID 144 (M): 1.931 -0.392 ----- -0.349 -3.442 -0.110 RESID 145 (M): -2.431 -0.301 ----- -4.398 -3.023 -0.008 RESID 146 (T): -5.281 -0.165 ----- -3.128 -1.720 0.653 RESID 147 (A): 1.164 0.310 ----- -4.137 -2.024 -1.436 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 143 Average Difference: -0.019 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 154 Average Difference: 0.184 +/- 0.347 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: 2.721 ppm Count: 143 Average Difference: 2.361 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 3.254 ppm Count: 132 Average Difference: 2.822 +/- 1.625 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 143 Average Difference: -0.057 +/- 0.628 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 123.934 -5.814 RESID 3 (Q): HA 4.688 4.688 4.234 0.454 RESID 3 (Q): CA 53.500 53.500 57.331 -3.831 RESID 3 (Q): CB 29.475 29.475 29.435 0.040 RESID 3 (Q): H 8.134 8.134 8.796 -0.662 RESID 4 (L): N 121.407 121.407 117.382 4.025 RESID 4 (L): HA 4.460 4.460 4.672 -0.212 RESID 4 (L): CA 51.650 51.650 53.912 -2.262 RESID 4 (L): CB 40.715 40.715 42.311 -1.596 RESID 4 (L): H 8.202 8.202 7.804 0.398 RESID 5 (T): N 112.733 112.733 110.058 2.675 RESID 5 (T): HA 4.265 4.265 4.511 -0.246 RESID 5 (T): CA 59.433 59.433 60.247 -0.814 RESID 5 (T): CB 67.475 67.475 69.950 -2.475 RESID 5 (T): H 8.691 8.691 7.790 0.901 RESID 6 (E): N 119.971 119.971 120.149 -0.178 RESID 6 (E): HA 3.854 3.854 4.001 -0.147 RESID 6 (E): CA 56.756 56.756 60.040 -3.284 RESID 6 (E): CB 26.508 26.508 29.133 -2.625 RESID 6 (E): H 8.953 8.953 8.916 0.037 RESID 7 (E): N 119.133 119.133 118.444 0.689 RESID 7 (E): HA 3.898 3.898 3.944 -0.046 RESID 7 (E): CA 56.756 56.756 58.954 -2.198 RESID 7 (E): CB 26.279 26.279 28.827 -2.548 RESID 7 (E): H 8.653 8.653 8.407 0.246 RESID 8 (Q): N 120.207 120.207 119.322 0.885 RESID 8 (Q): HA 3.957 3.957 4.198 -0.241 RESID 8 (Q): CA 57.099 57.099 58.675 -1.575 RESID 8 (Q): CB 26.737 26.737 28.560 -1.823 RESID 8 (Q): H 7.645 7.645 7.698 -0.053 RESID 9 (I): N 118.171 118.171 120.264 -2.093 RESID 9 (I): HA 3.354 3.354 4.149 -0.795 RESID 9 (I): CA 62.714 62.714 65.119 -2.405 RESID 9 (I): CB 35.216 35.216 38.068 -2.852 RESID 9 (I): H 8.153 8.153 7.443 0.710 RESID 10 (A): N 120.124 120.124 120.829 -0.705 RESID 10 (A): HA 3.966 3.966 4.215 -0.249 RESID 10 (A): CA 52.746 52.746 54.597 -1.851 RESID 10 (A): CB 15.165 15.165 18.997 -3.832 RESID 10 (A): H 7.835 7.835 8.236 -0.401 RESID 11 (E): N 119.983 119.983 115.847 4.136 RESID 11 (E): HA 3.904 3.904 4.864 -0.960 RESID 11 (E): CA 56.560 56.560 56.855 -0.295 RESID 11 (E): CB 27.425 27.425 31.690 -4.265 RESID 11 (E): H 7.706 7.706 7.860 -0.154 RESID 12 (F): N 119.907 119.907 121.217 -1.310 RESID 12 (F): HA 4.726 4.726 4.708 0.018 RESID 12 (F): CA 55.839 55.839 60.974 -5.136 RESID 12 (F): CB 33.955 33.955 39.187 -5.232 RESID 12 (F): H 8.728 8.728 8.714 0.014 RESID 13 (K): N 121.208 121.208 120.130 1.078 RESID 13 (K): HA 3.904 3.904 3.433 0.471 RESID 13 (K): CA 57.290 57.290 58.374 -1.084 RESID 13 (K): CB 30.174 30.174 32.192 -2.018 RESID 13 (K): H 9.161 9.161 7.998 1.163 RESID 14 (E): N 120.226 120.226 120.594 -0.368 RESID 14 (E): HA 3.953 3.953 4.215 -0.262 RESID 14 (E): CA 56.460 56.460 58.667 -2.207 RESID 14 (E): CB 26.623 26.623 29.466 -2.844 RESID 14 (E): H 7.980 7.980 8.075 -0.095 RESID 15 (A): N 120.572 120.572 121.986 -1.414 RESID 15 (A): HA 4.170 4.170 4.225 -0.055 RESID 15 (A): CA 52.750 52.750 54.777 -2.027 RESID 15 (A): CB 16.425 16.425 18.570 -2.145 RESID 15 (A): H 7.563 7.563 8.557 -0.994 RESID 16 (F): N 117.784 117.784 116.858 0.926 RESID 16 (F): HA 3.904 3.904 4.629 -0.725 RESID 16 (F): CA 59.540 59.540 60.023 -0.483 RESID 16 (F): CB 36.820 36.820 40.542 -3.722 RESID 16 (F): H 8.453 8.453 8.085 0.368 RESID 17 (S): N 110.774 110.774 116.021 -5.247 RESID 17 (S): HA 4.086 4.086 4.496 -0.410 RESID 17 (S): CA 58.560 58.560 60.964 -2.404 RESID 17 (S): CB 60.651 60.651 63.510 -2.859 RESID 17 (S): H 8.351 8.351 8.130 0.221 RESID 18 (L): N 120.947 120.947 121.876 -0.929 RESID 18 (L): HA 3.614 3.614 4.105 -0.491 RESID 18 (L): CA 55.839 55.839 58.476 -2.637 RESID 18 (L): CB 39.111 39.111 42.655 -3.544 RESID 18 (L): H 7.278 7.278 8.543 -1.265 RESID 19 (F): N 114.458 114.458 113.819 0.639 RESID 19 (F): HA 3.904 3.904 4.531 -0.627 RESID 19 (F): CA 56.870 56.870 57.970 -1.100 RESID 19 (F): CB 33.841 33.841 41.719 -7.878 RESID 19 (F): H 7.304 7.304 7.596 -0.292 RESID 20 (D): N 122.233 122.233 122.463 -0.230 RESID 20 (D): HA 4.874 4.874 4.811 0.063 RESID 20 (D): CA 50.454 50.454 53.865 -3.411 RESID 20 (D): CB 37.622 37.622 39.536 -1.914 RESID 20 (D): H 7.233 7.233 8.225 -0.992 RESID 21 (K): N 123.433 123.433 122.025 1.408 RESID 21 (K): HA 3.771 3.771 4.261 -0.490 RESID 21 (K): CA 56.025 56.025 57.910 -1.885 RESID 21 (K): CB 29.601 29.601 32.561 -2.960 RESID 21 (K): H 8.007 8.007 7.874 0.133 RESID 22 (D): N 116.890 116.890 119.178 -2.288 RESID 22 (D): HA 4.400 4.400 4.588 -0.188 RESID 22 (D): CA 50.683 50.683 54.729 -4.046 RESID 22 (D): CB 37.049 37.049 41.099 -4.050 RESID 22 (D): H 8.641 8.641 8.322 0.319 RESID 23 (G): N 110.068 110.068 108.068 2.000 RESID 23 (G): CA 43.745 43.745 45.263 -1.518 RESID 23 (G): H 7.938 7.938 8.210 -0.272 RESID 24 (D): N 120.219 120.219 119.690 0.529 RESID 24 (D): HA 4.367 4.367 4.717 -0.350 RESID 24 (D): CA 51.040 51.040 53.735 -2.695 RESID 24 (D): CB 37.438 37.438 40.868 -3.430 RESID 24 (D): H 8.723 8.723 7.905 0.818 RESID 25 (G): N 111.889 111.889 108.491 3.398 RESID 25 (G): CA 42.680 42.680 46.196 -3.516 RESID 25 (G): H 10.132 10.132 8.336 1.796 RESID 26 (T): N 109.844 109.844 116.903 -7.059 RESID 26 (T): HA 5.386 5.386 4.718 0.668 RESID 26 (T): CA 56.950 56.950 60.535 -3.585 RESID 26 (T): CB 70.234 70.234 70.867 -0.633 RESID 26 (T): H 7.507 7.507 8.040 -0.533 RESID 27 (I): N 110.289 110.289 115.711 -5.422 RESID 27 (I): HA 3.891 3.891 4.584 -0.693 RESID 27 (I): CA 58.360 58.360 58.596 -0.236 RESID 27 (I): CB 35.559 35.559 41.473 -5.914 RESID 27 (I): H 8.191 8.191 7.673 0.518 RESID 28 (T): N 110.507 110.507 113.853 -3.346 RESID 28 (T): HA 4.895 4.895 4.170 0.725 RESID 28 (T): CA 57.787 57.787 62.453 -4.665 RESID 28 (T): CB 68.099 68.099 69.307 -1.208 RESID 28 (T): H 8.265 8.265 8.241 0.024 RESID 29 (T): N 112.331 112.331 116.348 -4.017 RESID 29 (T): HA 3.941 3.941 3.905 0.036 RESID 29 (T): CA 63.840 63.840 65.850 -2.010 RESID 29 (T): CB 65.807 65.807 68.652 -2.845 RESID 29 (T): H 8.225 8.225 8.158 0.067 RESID 30 (K): N 118.985 118.985 119.922 -0.937 RESID 30 (K): HA 3.965 3.965 4.003 -0.038 RESID 30 (K): CA 55.839 55.839 58.568 -2.729 RESID 30 (K): CB 29.372 29.372 31.960 -2.588 RESID 30 (K): H 7.559 7.559 8.623 -1.064 RESID 31 (E): N 117.233 117.233 114.997 2.236 RESID 31 (E): HA 3.965 3.965 4.168 -0.203 RESID 31 (E): CA 57.140 57.140 56.461 0.679 RESID 31 (E): CB 26.393 26.393 30.244 -3.850 RESID 31 (E): H 7.431 7.431 7.375 0.056 RESID 32 (L): N 120.701 120.701 122.790 -2.089 RESID 32 (L): HA 3.880 3.880 3.843 0.037 RESID 32 (L): CA 55.520 55.520 57.707 -2.187 RESID 32 (L): CB 39.226 39.226 41.312 -2.086 RESID 32 (L): H 7.270 7.270 7.720 -0.450 RESID 33 (G): N 105.217 105.217 105.483 -0.266 RESID 33 (G): CA 45.642 45.642 47.648 -2.006 RESID 33 (G): H 8.737 8.737 8.106 0.631 RESID 34 (T): N 118.196 118.196 118.297 -0.101 RESID 34 (T): HA 3.916 3.916 4.092 -0.176 RESID 34 (T): CA 63.859 63.859 66.624 -2.764 RESID 34 (T): CB 65.807 65.807 68.538 -2.731 RESID 34 (T): H 7.446 7.446 7.352 0.094 RESID 35 (V): N 122.546 122.546 120.902 1.644 RESID 35 (V): HA 3.373 3.373 3.961 -0.588 RESID 35 (V): CA 64.088 64.088 64.780 -0.692 RESID 35 (V): CB 28.799 28.799 30.300 -1.501 RESID 35 (V): H 7.889 7.889 7.457 0.432 RESID 36 (M): N 118.307 118.307 117.699 0.608 RESID 36 (M): HA 3.880 3.880 4.241 -0.361 RESID 36 (M): CA 56.870 56.870 57.541 -0.672 RESID 36 (M): CB 26.279 26.279 32.342 -6.063 RESID 36 (M): H 8.386 8.386 8.078 0.308 RESID 37 (R): N 119.233 119.233 119.500 -0.267 RESID 37 (R): HA 3.904 3.904 4.464 -0.560 RESID 37 (R): CA 56.170 56.170 58.760 -2.590 RESID 37 (R): CB 27.310 27.310 30.264 -2.954 RESID 37 (R): H 8.451 8.451 8.327 0.124 RESID 38 (S): N 118.720 118.720 116.918 1.802 RESID 38 (S): HA 4.176 4.176 4.304 -0.128 RESID 38 (S): CA 59.250 59.250 61.190 -1.940 RESID 38 (S): CB 67.411 67.411 62.946 4.465 RESID 38 (S): H 8.040 8.040 8.249 -0.209 RESID 39 (L): N 120.896 120.896 120.154 0.742 RESID 39 (L): HA 4.460 4.460 4.413 0.047 RESID 39 (L): CA 51.330 51.330 55.209 -3.880 RESID 39 (L): CB 40.257 40.257 42.211 -1.954 RESID 39 (L): H 7.263 7.263 7.348 -0.085 RESID 40 (G): N 106.917 106.917 106.469 0.448 RESID 40 (G): CA 42.880 42.880 44.660 -1.780 RESID 40 (G): H 7.841 7.841 7.931 -0.090 RESID 41 (Q): N 117.171 117.171 119.676 -2.505 RESID 41 (Q): HA 4.243 4.243 4.362 -0.119 RESID 41 (Q): CA 52.631 52.631 55.252 -2.621 RESID 41 (Q): CB 30.747 30.747 29.841 0.906 RESID 41 (Q): H 7.687 7.687 7.554 0.133 RESID 42 (N): N 116.423 116.423 121.415 -4.992 RESID 42 (N): HA 5.016 5.016 5.039 -0.023 RESID 42 (N): CA 48.640 48.640 50.597 -1.957 RESID 42 (N): CB 36.591 36.591 39.004 -2.413 RESID 42 (N): H 8.601 8.601 8.803 -0.202 RESID 44 (T): N 113.033 113.033 114.835 -1.802 RESID 44 (T): HA 4.279 4.279 4.514 -0.235 RESID 44 (T): CA 57.640 57.640 61.197 -3.557 RESID 44 (T): CB 68.328 68.328 71.277 -2.949 RESID 44 (T): H 8.711 8.711 8.124 0.587 RESID 45 (E): N 120.233 120.233 121.879 -1.646 RESID 45 (E): HA 3.892 3.892 4.201 -0.309 RESID 45 (E): CA 56.756 56.756 58.516 -1.760 RESID 45 (E): CB 26.393 26.393 29.480 -3.087 RESID 45 (E): H 8.781 8.781 8.864 -0.083 RESID 46 (A): N 120.833 120.833 122.746 -1.913 RESID 46 (A): HA 3.868 3.868 4.210 -0.342 RESID 46 (A): CA 52.310 52.310 54.704 -2.394 RESID 46 (A): CB 15.394 15.394 18.232 -2.838 RESID 46 (A): H 8.251 8.251 8.018 0.233 RESID 47 (E): N 118.672 118.672 118.233 0.439 RESID 47 (E): HA 3.965 3.965 4.505 -0.540 RESID 47 (E): CA 56.641 56.641 58.761 -2.119 RESID 47 (E): CB 26.623 26.623 29.217 -2.594 RESID 47 (E): H 7.668 7.668 8.606 -0.938 RESID 48 (L): N 119.645 119.645 119.673 -0.028 RESID 48 (L): HA 3.892 3.892 4.102 -0.210 RESID 48 (L): CA 55.610 55.610 57.829 -2.219 RESID 48 (L): CB 39.340 39.340 41.370 -2.030 RESID 48 (L): H 8.244 8.244 7.649 0.595 RESID 49 (Q): N 117.446 117.446 117.119 0.327 RESID 49 (Q): HA 3.892 3.892 4.188 -0.296 RESID 49 (Q): CA 56.756 56.756 58.040 -1.284 RESID 49 (Q): CB 26.508 26.508 28.681 -2.174 RESID 49 (Q): H 7.980 7.980 7.696 0.284 RESID 50 (D): N 118.733 118.733 120.766 -2.033 RESID 50 (D): HA 4.267 4.267 4.561 -0.294 RESID 50 (D): CA 54.700 54.700 57.069 -2.369 RESID 50 (D): CB 37.622 37.622 41.162 -3.540 RESID 50 (D): H 7.761 7.761 7.692 0.069 RESID 51 (M): N 118.996 118.996 119.861 -0.865 RESID 51 (M): HA 3.892 3.892 4.788 -0.896 RESID 51 (M): CA 56.560 56.560 58.263 -1.703 RESID 51 (M): CB 29.601 29.601 33.506 -3.905 RESID 51 (M): H 7.900 7.900 8.216 -0.316 RESID 52 (I): N 118.833 118.833 119.676 -0.843 RESID 52 (I): HA 3.348 3.348 3.734 -0.386 RESID 52 (I): CA 62.484 62.484 64.750 -2.266 RESID 52 (I): CB 35.330 35.330 37.644 -2.313 RESID 52 (I): H 8.261 8.261 7.925 0.336 RESID 53 (N): N 117.296 117.296 117.281 0.015 RESID 53 (N): HA 4.243 4.243 4.428 -0.185 RESID 53 (N): CA 53.090 53.090 56.252 -3.162 RESID 53 (N): CB 35.330 35.330 38.675 -3.345 RESID 53 (N): H 8.186 8.186 7.753 0.433 RESID 54 (E): N 117.133 117.133 117.371 -0.238 RESID 54 (E): HA 3.965 3.965 4.208 -0.243 RESID 54 (E): CA 56.412 56.412 58.121 -1.709 RESID 54 (E): CB 26.508 26.508 30.100 -3.592 RESID 54 (E): H 7.501 7.501 7.520 -0.019 RESID 55 (V): N 112.928 112.928 120.581 -7.653 RESID 55 (V): HA 4.194 4.194 3.813 0.381 RESID 55 (V): CA 59.505 59.505 66.653 -7.148 RESID 55 (V): CB 30.174 30.174 32.181 -2.007 RESID 55 (V): H 7.575 7.575 8.293 -0.718 RESID 56 (D): N 121.771 121.771 120.024 1.747 RESID 56 (D): HA 4.388 4.388 4.502 -0.114 RESID 56 (D): CA 50.990 50.990 54.208 -3.218 RESID 56 (D): CB 36.820 36.820 39.816 -2.996 RESID 56 (D): H 8.401 8.401 8.147 0.254 RESID 57 (A): N 124.771 124.771 121.138 3.633 RESID 57 (A): HA 4.001 4.001 4.279 -0.278 RESID 57 (A): CA 52.402 52.402 53.452 -1.050 RESID 57 (A): CB 15.280 15.280 19.240 -3.960 RESID 57 (A): H 8.097 8.097 8.081 0.016 RESID 58 (D): N 114.518 114.518 119.061 -4.543 RESID 58 (D): HA 4.400 4.400 4.660 -0.260 RESID 58 (D): CA 50.798 50.798 54.243 -3.445 RESID 58 (D): CB 36.934 36.934 41.986 -5.052 RESID 58 (D): H 8.376 8.376 7.806 0.570 RESID 59 (G): N 108.798 108.798 108.268 0.530 RESID 59 (G): CA 44.490 44.490 45.566 -1.076 RESID 59 (G): H 7.827 7.827 8.649 -0.822 RESID 60 (N): N 119.696 119.696 118.341 1.355 RESID 60 (N): HA 4.688 4.688 4.696 -0.008 RESID 60 (N): CA 51.943 51.943 52.908 -0.965 RESID 60 (N): CB 38.424 38.424 39.248 -0.824 RESID 60 (N): H 9.253 9.253 8.098 1.155 RESID 61 (G): N 110.108 110.108 109.766 0.342 RESID 61 (G): CA 42.870 42.870 46.157 -3.287 RESID 61 (G): H 10.004 10.004 8.346 1.658 RESID 62 (T): N 110.533 110.533 112.302 -1.769 RESID 62 (T): HA 4.629 4.629 4.617 0.012 RESID 62 (T): CA 59.162 59.162 59.962 -0.800 RESID 62 (T): CB 67.526 67.526 72.397 -4.871 RESID 62 (T): H 7.481 7.481 7.451 0.030 RESID 63 (I): N 118.533 118.533 123.054 -4.521 RESID 63 (I): HA 3.783 3.783 4.415 -0.632 RESID 63 (I): CA 60.537 60.537 59.281 1.256 RESID 63 (I): CB 36.018 36.018 38.718 -2.700 RESID 63 (I): H 8.820 8.820 9.104 -0.284 RESID 64 (D): N 122.928 122.928 124.884 -1.956 RESID 64 (D): HA 4.327 4.327 4.713 -0.386 RESID 64 (D): CA 51.027 51.027 53.713 -2.686 RESID 64 (D): CB 37.278 37.278 42.383 -5.105 RESID 64 (D): H 8.380 8.380 8.295 0.085 RESID 65 (F): N 118.559 118.559 116.054 2.505 RESID 65 (F): HA 3.880 3.880 4.506 -0.626 RESID 65 (F): CA 56.870 56.870 60.880 -4.010 RESID 65 (F): CB 33.497 33.497 36.584 -3.087 RESID 65 (F): H 8.559 8.559 8.904 -0.345 RESID 67 (E): N 117.546 117.546 115.282 2.264 RESID 67 (E): HA 3.904 3.904 4.270 -0.366 RESID 67 (E): CA 56.870 56.870 57.522 -0.652 RESID 67 (E): CB 26.623 26.623 31.131 -4.508 RESID 67 (E): H 7.995 7.995 7.728 0.267 RESID 68 (F): N 122.032 122.032 119.306 2.726 RESID 68 (F): HA 3.904 3.904 4.440 -0.536 RESID 68 (F): CA 59.047 59.047 59.960 -0.913 RESID 68 (F): CB 36.934 36.934 38.469 -1.535 RESID 68 (F): H 8.377 8.377 7.521 0.856 RESID 69 (L): N 118.488 118.488 120.962 -2.474 RESID 69 (L): HA 3.179 3.179 3.958 -0.779 RESID 69 (L): CA 55.158 55.158 57.995 -2.837 RESID 69 (L): CB 38.195 38.195 41.360 -3.165 RESID 69 (L): H 8.393 8.393 6.949 1.444 RESID 70 (T): N 115.208 115.208 114.493 0.715 RESID 70 (T): HA 3.638 3.638 3.924 -0.286 RESID 70 (T): CA 63.630 63.630 66.699 -3.069 RESID 70 (T): CB 65.578 65.578 68.321 -2.743 RESID 70 (T): H 7.658 7.658 8.289 -0.631 RESID 71 (M): N 121.221 121.221 119.110 2.111 RESID 71 (M): HA 3.892 3.892 4.307 -0.415 RESID 71 (M): CA 56.303 56.303 57.309 -1.006 RESID 71 (M): CB 29.831 29.831 31.660 -1.829 RESID 71 (M): H 7.653 7.653 7.357 0.296 RESID 72 (M): N 117.459 117.459 117.416 0.043 RESID 72 (M): HA 3.892 3.892 4.379 -0.487 RESID 72 (M): CA 53.777 53.777 57.809 -4.032 RESID 72 (M): CB 29.029 29.029 32.722 -3.693 RESID 72 (M): H 7.956 7.956 7.599 0.357 RESID 73 (A): N 120.856 120.856 121.827 -0.971 RESID 73 (A): HA 3.868 3.868 4.212 -0.344 RESID 73 (A): CA 52.402 52.402 54.663 -2.261 RESID 73 (A): CB 15.280 15.280 19.037 -3.757 RESID 73 (A): H 8.230 8.230 8.001 0.229 RESID 74 (R): N 116.530 116.530 116.701 -0.171 RESID 74 (R): HA 3.892 3.892 4.229 -0.337 RESID 74 (R): CA 56.297 56.297 58.199 -1.902 RESID 74 (R): CB 27.997 27.997 30.246 -2.249 RESID 74 (R): H 7.409 7.409 8.033 -0.624 RESID 75 (K): N 118.008 118.008 117.242 0.766 RESID 75 (K): HA 3.965 3.965 4.366 -0.401 RESID 75 (K): CA 55.495 55.495 57.886 -2.391 RESID 75 (K): CB 26.279 26.279 32.839 -6.559 RESID 75 (K): H 7.657 7.657 7.803 -0.146 RESID 76 (M): N 117.646 117.646 113.943 3.703 RESID 76 (M): HA 4.146 4.146 4.767 -0.621 RESID 76 (M): CA 53.947 53.947 56.791 -2.844 RESID 76 (M): CB 29.487 29.487 34.655 -5.168 RESID 76 (M): H 7.883 7.883 7.318 0.565 RESID 77 (K): N 120.334 120.334 119.716 0.618 RESID 77 (K): HA 3.941 3.941 4.129 -0.188 RESID 77 (K): CA 56.526 56.526 58.523 -1.997 RESID 77 (K): CB 27.425 27.425 32.628 -5.203 RESID 77 (K): H 7.658 7.658 7.744 -0.086 RESID 78 (D): N 121.733 121.733 117.175 4.558 RESID 78 (D): HA 4.194 4.194 4.717 -0.523 RESID 78 (D): CA 52.516 52.516 55.954 -3.438 RESID 78 (D): CB 40.028 40.028 41.249 -1.222 RESID 78 (D): H 8.212 8.212 8.077 0.135 RESID 79 (T): N 114.651 114.651 115.011 -0.360 RESID 79 (T): HA 4.170 4.170 4.249 -0.079 RESID 79 (T): CA 59.391 59.391 62.862 -3.471 RESID 79 (T): CB 67.067 67.067 69.239 -2.172 RESID 79 (T): H 8.048 8.048 7.726 0.322 RESID 80 (D): N 122.484 122.484 118.136 4.348 RESID 80 (D): HA 4.363 4.363 4.402 -0.039 RESID 80 (D): CA 50.850 50.850 55.272 -4.422 RESID 80 (D): CB 36.705 36.705 40.983 -4.278 RESID 80 (D): H 8.432 8.432 8.065 0.367 RESID 81 (S): N 117.135 117.135 116.027 1.108 RESID 81 (S): HA 4.267 4.267 4.677 -0.410 RESID 81 (S): CA 56.870 56.870 60.135 -3.265 RESID 81 (S): CB 60.884 60.884 63.696 -2.812 RESID 81 (S): H 8.403 8.403 8.629 -0.226 RESID 82 (E): N 121.723 121.723 121.544 0.179 RESID 82 (E): HA 3.883 3.883 4.218 -0.335 RESID 82 (E): CA 56.707 56.707 58.850 -2.143 RESID 82 (E): CB 29.831 29.831 29.460 0.371 RESID 82 (E): H 8.443 8.443 8.210 0.233 RESID 83 (E): N 119.259 119.259 118.953 0.306 RESID 83 (E): HA 3.883 3.883 4.144 -0.261 RESID 83 (E): CA 56.606 56.606 59.100 -2.494 RESID 83 (E): CB 29.364 29.364 28.924 0.440 RESID 83 (E): H 8.118 8.118 8.810 -0.692 RESID 84 (E): N 118.060 118.060 117.821 0.239 RESID 84 (E): HA 3.871 3.871 4.493 -0.622 RESID 84 (E): CA 56.606 56.606 58.445 -1.839 RESID 84 (E): CB 25.817 25.817 29.401 -3.584 RESID 84 (E): H 8.212 8.212 7.995 0.217 RESID 85 (I): N 120.736 120.736 118.501 2.235 RESID 85 (I): HA 3.678 3.678 4.051 -0.373 RESID 85 (I): CA 62.484 62.484 64.716 -2.232 RESID 85 (I): CB 35.445 35.445 38.463 -3.018 RESID 85 (I): H 7.964 7.964 7.418 0.546 RESID 86 (R): N 121.452 121.452 119.466 1.986 RESID 86 (R): HA 3.989 3.989 4.344 -0.355 RESID 86 (R): CA 56.985 56.985 59.020 -2.035 RESID 86 (R): CB 26.856 26.856 29.458 -2.602 RESID 86 (R): H 8.351 8.351 8.131 0.220 RESID 87 (E): N 118.288 118.288 120.233 -1.945 RESID 87 (E): HA 3.861 3.861 4.284 -0.423 RESID 87 (E): CA 56.606 56.606 58.676 -2.070 RESID 87 (E): CB 25.817 25.817 29.258 -3.441 RESID 87 (E): H 8.238 8.238 8.085 0.153 RESID 88 (A): N 120.408 120.408 121.881 -1.473 RESID 88 (A): HA 4.013 4.013 4.006 0.007 RESID 88 (A): CA 52.263 52.263 54.564 -2.301 RESID 88 (A): CB 15.080 15.080 18.159 -3.079 RESID 88 (A): H 7.960 7.960 8.225 -0.265 RESID 89 (F): N 118.123 118.123 116.872 1.251 RESID 89 (F): HA 3.058 3.058 4.178 -1.120 RESID 89 (F): CA 59.703 59.703 59.144 0.559 RESID 89 (F): CB 36.774 36.774 38.983 -2.209 RESID 89 (F): H 8.498 8.498 7.508 0.990 RESID 90 (R): N 116.002 116.002 118.936 -2.934 RESID 90 (R): HA 3.892 3.892 3.792 0.100 RESID 90 (R): CA 56.168 56.168 56.905 -0.737 RESID 90 (R): CB 27.654 27.654 30.177 -2.523 RESID 90 (R): H 7.860 7.860 7.445 0.415 RESID 91 (V): N 118.008 118.008 118.396 -0.388 RESID 91 (V): HA 3.243 3.243 3.894 -0.651 RESID 91 (V): CA 63.357 63.357 65.719 -2.362 RESID 91 (V): CB 28.444 28.444 32.369 -3.925 RESID 91 (V): H 7.300 7.300 7.636 -0.336 RESID 92 (F): N 113.024 113.024 115.228 -2.204 RESID 92 (F): HA 3.967 3.967 4.369 -0.402 RESID 92 (F): CA 57.558 57.558 57.843 -0.285 RESID 92 (F): CB 38.838 38.838 40.497 -1.659 RESID 92 (F): H 6.805 6.805 7.927 -1.122 RESID 93 (D): N 116.393 116.393 119.295 -2.902 RESID 93 (D): HA 4.496 4.496 4.419 0.077 RESID 93 (D): CA 49.525 49.525 55.127 -5.603 RESID 93 (D): CB 35.788 35.788 40.457 -4.669 RESID 93 (D): H 8.018 8.018 7.723 0.295 RESID 94 (K): N 125.158 125.158 124.134 1.024 RESID 94 (K): HA 3.892 3.892 4.076 -0.184 RESID 94 (K): CA 56.183 56.183 57.694 -1.512 RESID 94 (K): CB 29.945 29.945 32.841 -2.896 RESID 94 (K): H 7.721 7.721 7.931 -0.210 RESID 95 (D): N 113.893 113.893 117.419 -3.526 RESID 95 (D): HA 4.415 4.415 4.486 -0.071 RESID 95 (D): CA 50.683 50.683 55.239 -4.556 RESID 95 (D): CB 36.774 36.774 40.587 -3.813 RESID 95 (D): H 8.156 8.156 8.196 -0.040 RESID 96 (G): N 108.799 108.799 106.922 1.877 RESID 96 (G): CA 44.344 44.344 45.496 -1.152 RESID 96 (G): H 7.717 7.717 8.308 -0.591 RESID 97 (N): N 119.381 119.381 118.740 0.641 RESID 97 (N): HA 4.500 4.500 4.874 -0.374 RESID 97 (N): CA 49.916 49.916 53.008 -3.092 RESID 97 (N): CB 35.183 35.183 39.365 -4.182 RESID 97 (N): H 8.312 8.312 8.692 -0.380 RESID 98 (G): N 112.330 112.330 105.898 6.432 RESID 98 (G): CA 42.434 42.434 45.301 -2.867 RESID 98 (G): H 10.555 10.555 8.049 2.506 RESID 99 (Y): N 116.075 116.075 120.339 -4.264 RESID 99 (Y): HA 4.871 4.871 4.781 0.090 RESID 99 (Y): CA 53.582 53.582 56.700 -3.118 RESID 99 (Y): CB 39.981 39.981 39.270 0.711 RESID 99 (Y): H 7.650 7.650 7.625 0.025 RESID 100 (I): N 126.834 126.834 127.053 -0.219 RESID 100 (I): HA 4.493 4.493 4.241 0.252 RESID 100 (I): CA 58.616 58.616 61.326 -2.710 RESID 100 (I): CB 35.903 35.903 36.774 -0.871 RESID 100 (I): H 10.037 10.037 8.823 1.214 RESID 101 (S): N 123.486 123.486 122.925 0.561 RESID 101 (S): HA 4.738 4.738 4.402 0.336 RESID 101 (S): CA 52.897 52.897 59.547 -6.650 RESID 101 (S): CB 64.134 64.134 63.935 0.199 RESID 101 (S): H 8.904 8.904 8.227 0.677 RESID 102 (A): N 122.796 122.796 124.202 -1.406 RESID 102 (A): HA 3.747 3.747 4.023 -0.276 RESID 102 (A): CA 53.093 53.093 54.900 -1.806 RESID 102 (A): CB 15.114 15.114 18.361 -3.247 RESID 102 (A): H 9.246 9.246 8.828 0.418 RESID 103 (A): N 118.362 118.362 117.955 0.407 RESID 103 (A): HA 3.861 3.861 4.070 -0.209 RESID 103 (A): CA 52.409 52.409 53.744 -1.335 RESID 103 (A): CB 15.456 15.456 18.788 -3.332 RESID 103 (A): H 8.214 8.214 8.242 -0.028 RESID 104 (E): N 120.187 120.187 120.159 0.028 RESID 104 (E): HA 3.904 3.904 4.150 -0.246 RESID 104 (E): CA 56.563 56.563 58.301 -1.738 RESID 104 (E): CB 26.400 26.400 29.629 -3.229 RESID 104 (E): H 7.864 7.864 7.757 0.107 RESID 105 (L): N 121.050 121.050 120.509 0.541 RESID 105 (L): HA 3.892 3.892 3.725 0.167 RESID 105 (L): CA 55.732 55.732 57.909 -2.177 RESID 105 (L): CB 39.340 39.340 41.958 -2.618 RESID 105 (L): H 8.341 8.341 8.648 -0.307 RESID 106 (R): N 118.494 118.494 118.767 -0.273 RESID 106 (R): HA 3.904 3.904 3.974 -0.070 RESID 106 (R): CA 55.724 55.724 58.906 -3.182 RESID 106 (R): CB 29.945 29.945 28.960 0.984 RESID 106 (R): H 8.852 8.852 7.561 1.291 RESID 107 (H): N 118.921 118.921 119.357 -0.436 RESID 107 (H): HA 3.876 3.876 4.397 -0.521 RESID 107 (H): CA 56.807 56.807 59.221 -2.413 RESID 107 (H): CB 27.198 27.198 30.136 -2.938 RESID 107 (H): H 8.045 8.045 8.383 -0.338 RESID 108 (V): N 118.991 118.991 120.928 -1.937 RESID 108 (V): HA 3.385 3.385 3.535 -0.150 RESID 108 (V): CA 64.285 64.285 66.248 -1.963 RESID 108 (V): CB 28.908 28.908 31.024 -2.116 RESID 108 (V): H 7.766 7.766 8.406 -0.640 RESID 109 (M): N 115.789 115.789 118.986 -3.197 RESID 109 (M): HA 4.139 4.139 3.977 0.162 RESID 109 (M): CA 54.461 54.461 59.798 -5.338 RESID 109 (M): CB 29.706 29.706 32.334 -2.628 RESID 109 (M): H 8.333 8.333 8.381 -0.048 RESID 110 (T): N 116.700 116.700 113.353 3.347 RESID 110 (T): HA 3.935 3.935 4.180 -0.245 RESID 110 (T): CA 63.845 63.845 65.427 -1.582 RESID 110 (T): CB 66.072 66.072 68.157 -2.085 RESID 110 (T): H 8.603 8.603 8.308 0.295 RESID 111 (N): N 123.354 123.354 119.374 3.980 RESID 111 (N): HA 4.242 4.242 4.508 -0.266 RESID 111 (N): CA 53.093 53.093 55.450 -2.357 RESID 111 (N): CB 35.292 35.292 38.647 -3.355 RESID 111 (N): H 7.991 7.991 7.492 0.499 RESID 112 (L): N 118.291 118.291 116.665 1.626 RESID 112 (L): HA 4.182 4.182 4.169 0.013 RESID 112 (L): CA 52.653 52.653 56.206 -3.554 RESID 112 (L): CB 39.738 39.738 42.786 -3.048 RESID 112 (L): H 7.754 7.754 8.051 -0.297 RESID 113 (G): N 106.894 106.894 103.382 3.512 RESID 113 (G): CA 42.536 42.536 44.409 -1.873 RESID 113 (G): H 7.778 7.778 7.944 -0.166 RESID 114 (E): N 119.776 119.776 121.302 -1.526 RESID 114 (E): HA 4.267 4.267 4.434 -0.167 RESID 114 (E): CA 52.067 52.067 55.209 -3.142 RESID 114 (E): CB 26.616 26.616 31.841 -5.226 RESID 114 (E): H 7.957 7.957 8.541 -0.584 RESID 115 (K): N 124.429 124.429 122.298 2.131 RESID 115 (K): HA 4.255 4.255 4.469 -0.214 RESID 115 (K): CA 52.848 52.848 55.517 -2.669 RESID 115 (K): CB 30.518 30.518 33.024 -2.506 RESID 115 (K): H 8.591 8.591 8.443 0.148 RESID 116 (L): N 124.724 124.724 122.071 2.653 RESID 116 (L): HA 4.690 4.690 5.134 -0.444 RESID 116 (L): CA 51.089 51.089 53.427 -2.338 RESID 116 (L): CB 42.588 42.588 43.793 -1.205 RESID 116 (L): H 8.066 8.066 8.261 -0.195 RESID 117 (T): N 113.912 113.912 115.821 -1.909 RESID 117 (T): HA 4.302 4.302 4.328 -0.026 RESID 117 (T): CA 57.834 57.834 60.985 -3.151 RESID 117 (T): CB 68.580 68.580 70.888 -2.308 RESID 117 (T): H 9.165 9.165 8.528 0.637 RESID 118 (D): N 120.787 120.787 120.673 0.114 RESID 118 (D): HA 4.061 4.061 4.352 -0.291 RESID 118 (D): CA 55.243 55.243 58.655 -3.412 RESID 118 (D): CB 37.002 37.002 41.038 -4.036 RESID 118 (D): H 8.860 8.860 8.652 0.208 RESID 119 (E): N 119.091 119.091 118.164 0.927 RESID 119 (E): HA 3.892 3.892 4.194 -0.302 RESID 119 (E): CA 57.149 57.149 58.679 -1.530 RESID 119 (E): CB 25.931 25.931 29.157 -3.225 RESID 119 (E): H 8.618 8.618 8.795 -0.177 RESID 120 (E): N 120.037 120.037 118.448 1.589 RESID 120 (E): HA 3.880 3.880 4.335 -0.455 RESID 120 (E): CA 56.319 56.319 58.772 -2.453 RESID 120 (E): CB 25.830 25.830 29.543 -3.713 RESID 120 (E): H 7.659 7.659 8.037 -0.378 RESID 121 (V): N 122.512 122.512 114.196 8.316 RESID 121 (V): HA 3.385 3.385 4.087 -0.702 RESID 121 (V): CA 64.090 64.090 64.986 -0.896 RESID 121 (V): CB 28.680 28.680 31.700 -3.020 RESID 121 (V): H 7.887 7.887 7.454 0.433 RESID 122 (D): N 119.993 119.993 119.367 0.626 RESID 122 (D): HA 4.157 4.157 4.516 -0.359 RESID 122 (D): CA 54.901 54.901 56.545 -1.644 RESID 122 (D): CB 37.572 37.572 40.171 -2.599 RESID 122 (D): H 7.973 7.973 7.764 0.209 RESID 123 (E): N 119.521 119.521 112.855 6.666 RESID 123 (E): HA 3.880 3.880 4.473 -0.593 RESID 123 (E): CA 56.612 56.612 56.494 0.118 RESID 123 (E): CB 26.172 26.172 30.768 -4.596 RESID 123 (E): H 7.903 7.903 7.766 0.137 RESID 124 (M): N 118.961 118.961 119.730 -0.769 RESID 124 (M): HA 3.892 3.892 4.444 -0.552 RESID 124 (M): CA 56.905 56.905 58.098 -1.193 RESID 124 (M): CB 29.250 29.250 33.748 -4.498 RESID 124 (M): H 7.496 7.496 7.573 -0.077 RESID 125 (I): N 117.801 117.801 117.604 0.197 RESID 125 (I): HA 3.409 3.409 4.030 -0.621 RESID 125 (I): CA 60.131 60.131 64.051 -3.920 RESID 125 (I): CB 33.240 33.240 38.657 -5.417 RESID 125 (I): H 7.762 7.762 7.716 0.046 RESID 126 (R): N 117.729 117.729 118.203 -0.474 RESID 126 (R): HA 3.883 3.883 4.229 -0.346 RESID 126 (R): CA 56.673 56.673 59.408 -2.735 RESID 126 (R): CB 29.478 29.478 29.988 -0.510 RESID 126 (R): H 8.055 8.055 8.623 -0.568 RESID 127 (E): N 117.539 117.539 115.077 2.462 RESID 127 (E): HA 3.861 3.861 4.262 -0.401 RESID 127 (E): CA 56.319 56.319 57.704 -1.385 RESID 127 (E): CB 26.286 26.286 29.488 -3.202 RESID 127 (E): H 7.700 7.700 8.235 -0.535 RESID 128 (A): N 116.677 116.677 119.506 -2.829 RESID 128 (A): HA 4.500 4.500 4.439 0.061 RESID 128 (A): CA 48.205 48.205 52.014 -3.809 RESID 128 (A): CB 19.633 19.633 20.971 -1.339 RESID 128 (A): H 7.223 7.223 7.619 -0.396 RESID 129 (D): N 118.030 118.030 120.194 -2.164 RESID 129 (D): HA 4.460 4.460 4.807 -0.347 RESID 129 (D): CA 51.485 51.485 55.209 -3.724 RESID 129 (D): CB 38.195 38.195 40.449 -2.253 RESID 129 (D): H 7.895 7.895 8.299 -0.404 RESID 130 (I): N 127.693 127.693 125.658 2.035 RESID 130 (I): HA 3.797 3.797 4.029 -0.232 RESID 130 (I): CA 60.522 60.522 63.151 -2.629 RESID 130 (I): CB 36.090 36.090 38.721 -2.631 RESID 130 (I): H 8.148 8.148 9.254 -1.106 RESID 131 (D): N 116.409 116.409 120.229 -3.820 RESID 131 (D): HA 4.376 4.376 4.665 -0.289 RESID 131 (D): CA 51.187 51.187 54.375 -3.188 RESID 131 (D): CB 37.468 37.468 41.901 -4.433 RESID 131 (D): H 8.288 8.288 8.306 -0.018 RESID 132 (G): N 108.363 108.363 107.008 1.355 RESID 132 (G): CA 44.638 44.638 45.484 -0.846 RESID 132 (G): H 7.630 7.630 8.567 -0.937 RESID 133 (D): N 120.183 120.183 119.529 0.654 RESID 133 (D): HA 4.329 4.329 4.635 -0.306 RESID 133 (D): CA 50.942 50.942 54.139 -3.197 RESID 133 (D): CB 37.458 37.458 41.236 -3.778 RESID 133 (D): H 8.298 8.298 8.517 -0.219 RESID 134 (G): N 112.149 112.149 105.843 6.306 RESID 134 (G): CA 43.122 43.122 45.063 -1.941 RESID 134 (G): H 10.079 10.079 8.582 1.497 RESID 135 (Q): N 115.069 115.069 117.193 -2.124 RESID 135 (Q): HA 4.844 4.844 4.678 0.166 RESID 135 (Q): CA 50.454 50.454 53.663 -3.209 RESID 135 (Q): CB 30.614 30.614 32.331 -1.716 RESID 135 (Q): H 7.922 7.922 7.571 0.351 RESID 136 (V): N 125.107 125.107 120.162 4.945 RESID 136 (V): HA 5.096 5.096 4.891 0.205 RESID 136 (V): CA 58.713 58.713 61.413 -2.700 RESID 136 (V): CB 31.416 31.416 35.243 -3.827 RESID 136 (V): H 9.046 9.046 8.382 0.664 RESID 137 (N): N 128.858 128.858 125.605 3.253 RESID 137 (N): HA 5.226 5.226 5.226 0.000 RESID 137 (N): CA 48.352 48.352 52.760 -4.408 RESID 137 (N): CB 35.640 35.640 39.836 -4.196 RESID 137 (N): H 9.458 9.458 9.145 0.313 RESID 138 (Y): N 118.481 118.481 119.564 -1.083 RESID 138 (Y): HA 3.603 3.603 4.235 -0.632 RESID 138 (Y): CA 59.669 59.669 62.799 -3.130 RESID 138 (Y): CB 37.572 37.572 37.936 -0.364 RESID 138 (Y): H 8.235 8.235 9.244 -1.009 RESID 139 (E): N 118.474 118.474 117.664 0.810 RESID 139 (E): HA 3.868 3.868 4.158 -0.290 RESID 139 (E): CA 57.540 57.540 59.816 -2.276 RESID 139 (E): CB 26.274 26.274 28.965 -2.692 RESID 139 (E): H 8.067 8.067 8.721 -0.654 RESID 140 (E): N 119.279 119.279 117.847 1.432 RESID 140 (E): HA 3.880 3.880 4.201 -0.321 RESID 140 (E): CA 56.025 56.025 58.461 -2.436 RESID 140 (E): CB 26.274 26.274 29.794 -3.520 RESID 140 (E): H 8.742 8.742 8.064 0.678 RESID 141 (F): N 124.141 124.141 119.575 4.566 RESID 141 (F): HA 3.602 3.602 4.229 -0.627 RESID 141 (F): CA 59.447 59.447 60.360 -0.913 RESID 141 (F): CB 37.686 37.686 39.361 -1.675 RESID 141 (F): H 8.593 8.593 8.168 0.425 RESID 142 (V): N 118.383 118.383 118.125 0.258 RESID 142 (V): HA 2.986 2.986 3.707 -0.721 RESID 142 (V): CA 64.432 64.432 65.405 -0.973 RESID 142 (V): CB 28.908 28.908 32.078 -3.170 RESID 142 (V): H 8.776 8.776 7.924 0.852 RESID 143 (Q): N 119.891 119.891 120.319 -0.428 RESID 143 (Q): HA 3.671 3.671 3.983 -0.312 RESID 143 (Q): CA 56.514 56.514 58.929 -2.415 RESID 143 (Q): CB 25.246 25.246 28.620 -3.374 RESID 143 (Q): H 7.787 7.787 7.942 -0.155 RESID 144 (M): N 118.429 118.429 116.667 1.762 RESID 144 (M): HA 3.892 3.892 4.174 -0.282 RESID 144 (M): CA 55.683 55.683 57.987 -2.304 RESID 144 (M): CB 28.110 28.110 31.349 -3.239 RESID 144 (M): H 7.450 7.450 8.055 -0.605 RESID 145 (M): N 114.145 114.145 117.067 -2.922 RESID 145 (M): HA 3.905 3.905 4.536 -0.631 RESID 145 (M): CA 53.630 53.630 57.562 -3.932 RESID 145 (M): CB 29.592 29.592 32.726 -3.134 RESID 145 (M): H 7.724 7.724 8.299 -0.575 RESID 146 (T): N 108.482 108.482 112.464 -3.982 RESID 146 (T): HA 4.170 4.170 4.416 -0.246 RESID 146 (T): CA 59.251 59.251 62.023 -2.772 RESID 146 (T): CB 67.896 67.896 69.621 -1.725 RESID 146 (T): H 7.700 7.700 7.648 0.052 RESID 147 (A): N 126.469 126.469 124.684 1.785 RESID 147 (A): HA 4.095 4.095 4.073 0.022 RESID 147 (A): CA 50.307 50.307 53.871 -3.564 RESID 147 (A): CB 16.336 16.336 19.094 -2.758 RESID 147 (A): H 7.291 7.291 8.854 -1.563 N HA C CA CB H RESID 4 (L): 4.025 -0.212 ----- -2.262 -1.596 0.398 RESID 5 (T): 2.675 -0.246 ----- -0.814 -2.475 0.901 RESID 6 (E): -0.178 -0.147 ----- -3.284 -2.625 0.037 RESID 7 (E): 0.689 -0.046 ----- -2.198 -2.548 0.246 RESID 8 (Q): 0.885 -0.241 ----- -1.575 -1.823 -0.053 RESID 9 (I): -2.093 -0.795 ----- -2.405 -2.852 0.710 RESID 10 (A): -0.705 -0.249 ----- -1.851 -3.832 -0.401 RESID 11 (E): 4.136 -0.960 ----- -0.295 -4.265 -0.154 RESID 12 (F): -1.310 0.018 ----- -5.136 -5.232 0.014 RESID 13 (K): 1.078 0.471 ----- -1.084 -2.018 1.163 RESID 14 (E): -0.368 -0.262 ----- -2.207 -2.844 -0.095 RESID 15 (A): -1.414 -0.055 ----- -2.027 -2.145 -0.994 RESID 16 (F): 0.926 -0.725 ----- -0.483 -3.722 0.368 RESID 17 (S): -5.247 -0.410 ----- -2.404 -2.859 0.221 RESID 18 (L): -0.929 -0.491 ----- -2.637 -3.544 -1.265 RESID 19 (F): 0.639 -0.627 ----- -1.100 -7.878 -0.292 RESID 20 (D): -0.230 0.063 ----- -3.411 -1.914 -0.992 RESID 21 (K): 1.408 -0.490 ----- -1.885 -2.960 0.133 RESID 22 (D): -2.288 -0.188 ----- -4.046 -4.050 0.319 RESID 23 (G): 2.000 ----- ----- -1.518 ----- -0.272 RESID 24 (D): 0.529 -0.350 ----- -2.695 -3.430 0.818 RESID 25 (G): 3.398 ----- ----- -3.516 ----- 1.796 RESID 26 (T): -7.059 0.668 ----- -3.585 -0.633 -0.533 RESID 27 (I): -5.422 -0.693 ----- -0.236 -5.914 0.518 RESID 28 (T): -3.346 0.725 ----- -4.665 -1.208 0.024 RESID 29 (T): -4.017 0.036 ----- -2.010 -2.845 0.067 RESID 30 (K): -0.937 -0.038 ----- -2.729 -2.588 -1.064 RESID 31 (E): 2.236 -0.203 ----- 0.679 -3.850 0.056 RESID 32 (L): -2.089 0.037 ----- -2.187 -2.086 -0.450 RESID 33 (G): -0.266 ----- ----- -2.006 ----- 0.631 RESID 34 (T): -0.101 -0.176 ----- -2.764 -2.731 0.094 RESID 35 (V): 1.644 -0.588 ----- -0.692 -1.501 0.432 RESID 36 (M): 0.608 -0.361 ----- -0.672 -6.063 0.308 RESID 37 (R): -0.267 -0.560 ----- -2.590 -2.954 0.124 RESID 38 (S): 1.802 -0.128 ----- -1.940 4.465 -0.209 RESID 39 (L): 0.742 0.047 ----- -3.880 -1.954 -0.085 RESID 40 (G): 0.448 ----- ----- -1.780 ----- -0.090 RESID 41 (Q): -2.505 -0.119 ----- -2.621 0.906 0.133 RESID 42 (N): -4.992 -0.023 ----- -1.957 -2.413 -0.202 RESID 44 (T): -1.802 -0.235 ----- -3.557 -2.949 0.587 RESID 45 (E): -1.646 -0.309 ----- -1.760 -3.087 -0.083 RESID 46 (A): -1.913 -0.342 ----- -2.394 -2.838 0.233 RESID 47 (E): 0.439 -0.540 ----- -2.119 -2.594 -0.938 RESID 48 (L): -0.028 -0.210 ----- -2.219 -2.030 0.595 RESID 49 (Q): 0.327 -0.296 ----- -1.284 -2.174 0.284 RESID 50 (D): -2.033 -0.294 ----- -2.369 -3.540 0.069 RESID 51 (M): -0.865 -0.896 ----- -1.703 -3.905 -0.316 RESID 52 (I): -0.843 -0.386 ----- -2.266 -2.313 0.336 RESID 53 (N): 0.015 -0.185 ----- -3.162 -3.345 0.433 RESID 54 (E): -0.238 -0.243 ----- -1.709 -3.592 -0.019 RESID 55 (V): -7.653 0.381 ----- -7.148 -2.007 -0.718 RESID 56 (D): 1.747 -0.114 ----- -3.218 -2.996 0.254 RESID 57 (A): 3.633 -0.278 ----- -1.050 -3.960 0.016 RESID 58 (D): -4.543 -0.260 ----- -3.445 -5.052 0.570 RESID 59 (G): 0.530 ----- ----- -1.076 ----- -0.822 RESID 60 (N): 1.355 -0.008 ----- -0.965 -0.824 1.155 RESID 61 (G): 0.342 ----- ----- -3.287 ----- 1.658 RESID 62 (T): -1.769 0.012 ----- -0.800 -4.871 0.030 RESID 63 (I): -4.521 -0.632 ----- 1.256 -2.700 -0.284 RESID 64 (D): -1.956 -0.386 ----- -2.686 -5.105 0.085 RESID 65 (F): 2.505 -0.626 ----- -4.010 -3.087 -0.345 RESID 67 (E): 2.264 -0.366 ----- -0.652 -4.508 0.267 RESID 68 (F): 2.726 -0.536 ----- -0.913 -1.535 0.856 RESID 69 (L): -2.474 -0.779 ----- -2.837 -3.165 1.444 RESID 70 (T): 0.715 -0.286 ----- -3.069 -2.743 -0.631 RESID 71 (M): 2.111 -0.415 ----- -1.006 -1.829 0.296 RESID 72 (M): 0.043 -0.487 ----- -4.032 -3.693 0.357 RESID 73 (A): -0.971 -0.344 ----- -2.261 -3.757 0.229 RESID 74 (R): -0.171 -0.337 ----- -1.902 -2.249 -0.624 RESID 75 (K): 0.766 -0.401 ----- -2.391 -6.559 -0.146 RESID 76 (M): 3.703 -0.621 ----- -2.844 -5.168 0.565 RESID 77 (K): 0.618 -0.188 ----- -1.997 -5.203 -0.086 RESID 78 (D): 4.558 -0.523 ----- -3.438 -1.222 0.135 RESID 79 (T): -0.360 -0.079 ----- -3.471 -2.172 0.322 RESID 80 (D): 4.348 -0.039 ----- -4.422 -4.278 0.367 RESID 81 (S): 1.108 -0.410 ----- -3.265 -2.812 -0.226 RESID 82 (E): 0.179 -0.335 ----- -2.143 0.371 0.233 RESID 83 (E): 0.306 -0.261 ----- -2.494 0.440 -0.692 RESID 84 (E): 0.239 -0.622 ----- -1.839 -3.584 0.217 RESID 85 (I): 2.235 -0.373 ----- -2.232 -3.018 0.546 RESID 86 (R): 1.986 -0.355 ----- -2.035 -2.602 0.220 RESID 87 (E): -1.945 -0.423 ----- -2.070 -3.441 0.153 RESID 88 (A): -1.473 0.007 ----- -2.301 -3.079 -0.265 RESID 89 (F): 1.251 -1.120 ----- 0.559 -2.209 0.990 RESID 90 (R): -2.934 0.100 ----- -0.737 -2.523 0.415 RESID 91 (V): -0.388 -0.651 ----- -2.362 -3.925 -0.336 RESID 92 (F): -2.204 -0.402 ----- -0.285 -1.659 -1.122 RESID 93 (D): -2.902 0.077 ----- -5.603 -4.669 0.295 RESID 94 (K): 1.024 -0.184 ----- -1.512 -2.896 -0.210 RESID 95 (D): -3.526 -0.071 ----- -4.556 -3.813 -0.040 RESID 96 (G): 1.877 ----- ----- -1.152 ----- -0.591 RESID 97 (N): 0.641 -0.374 ----- -3.092 -4.182 -0.380 RESID 98 (G): 6.432 ----- ----- -2.867 ----- 2.506 RESID 99 (Y): -4.264 0.090 ----- -3.118 0.711 0.025 RESID 100 (I): -0.219 0.252 ----- -2.710 -0.871 1.214 RESID 101 (S): 0.561 0.336 ----- -6.650 0.199 0.677 RESID 102 (A): -1.406 -0.276 ----- -1.806 -3.247 0.418 RESID 103 (A): 0.407 -0.209 ----- -1.335 -3.332 -0.028 RESID 104 (E): 0.028 -0.246 ----- -1.738 -3.229 0.107 RESID 105 (L): 0.541 0.167 ----- -2.177 -2.618 -0.307 RESID 106 (R): -0.273 -0.070 ----- -3.182 0.984 1.291 RESID 107 (H): -0.436 -0.521 ----- -2.413 -2.938 -0.338 RESID 108 (V): -1.937 -0.150 ----- -1.963 -2.116 -0.640 RESID 109 (M): -3.197 0.162 ----- -5.338 -2.628 -0.048 RESID 110 (T): 3.347 -0.245 ----- -1.582 -2.085 0.295 RESID 111 (N): 3.980 -0.266 ----- -2.357 -3.355 0.499 RESID 112 (L): 1.626 0.013 ----- -3.554 -3.048 -0.297 RESID 113 (G): 3.512 ----- ----- -1.873 ----- -0.166 RESID 114 (E): -1.526 -0.167 ----- -3.142 -5.226 -0.584 RESID 115 (K): 2.131 -0.214 ----- -2.669 -2.506 0.148 RESID 116 (L): 2.653 -0.444 ----- -2.338 -1.205 -0.195 RESID 117 (T): -1.909 -0.026 ----- -3.151 -2.308 0.637 RESID 118 (D): 0.114 -0.291 ----- -3.412 -4.036 0.208 RESID 119 (E): 0.927 -0.302 ----- -1.530 -3.225 -0.177 RESID 120 (E): 1.589 -0.455 ----- -2.453 -3.713 -0.378 RESID 121 (V): 8.316 -0.702 ----- -0.896 -3.020 0.433 RESID 122 (D): 0.626 -0.359 ----- -1.644 -2.599 0.209 RESID 123 (E): 6.666 -0.593 ----- 0.118 -4.596 0.137 RESID 124 (M): -0.769 -0.552 ----- -1.193 -4.498 -0.077 RESID 125 (I): 0.197 -0.621 ----- -3.920 -5.417 0.046 RESID 126 (R): -0.474 -0.346 ----- -2.735 -0.510 -0.568 RESID 127 (E): 2.462 -0.401 ----- -1.385 -3.202 -0.535 RESID 128 (A): -2.829 0.061 ----- -3.809 -1.339 -0.396 RESID 129 (D): -2.164 -0.347 ----- -3.724 -2.253 -0.404 RESID 130 (I): 2.035 -0.232 ----- -2.629 -2.631 -1.106 RESID 131 (D): -3.820 -0.289 ----- -3.188 -4.433 -0.018 RESID 132 (G): 1.355 ----- ----- -0.846 ----- -0.937 RESID 133 (D): 0.654 -0.306 ----- -3.197 -3.778 -0.219 RESID 134 (G): 6.306 ----- ----- -1.941 ----- 1.497 RESID 135 (Q): -2.124 0.166 ----- -3.209 -1.716 0.351 RESID 136 (V): 4.945 0.205 ----- -2.700 -3.827 0.664 RESID 137 (N): 3.253 0.000 ----- -4.408 -4.196 0.313 RESID 138 (Y): -1.083 -0.632 ----- -3.130 -0.364 -1.009 RESID 139 (E): 0.810 -0.290 ----- -2.276 -2.692 -0.654 RESID 140 (E): 1.432 -0.321 ----- -2.436 -3.520 0.678 RESID 141 (F): 4.566 -0.627 ----- -0.913 -1.675 0.425 RESID 142 (V): 0.258 -0.721 ----- -0.973 -3.170 0.852 RESID 143 (Q): -0.428 -0.312 ----- -2.415 -3.374 -0.155 RESID 144 (M): 1.762 -0.282 ----- -2.304 -3.239 -0.605 RESID 145 (M): -2.922 -0.631 ----- -3.932 -3.134 -0.575 RESID 146 (T): -3.982 -0.246 ----- -2.772 -1.725 0.052 RESID 147 (A): 1.785 0.022 ----- -3.564 -2.758 -1.563 DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 143 Average Difference: -0.086 +/- 2.660 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 154 Average Difference: 0.217 +/- 0.320 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: 2.713 ppm Count: 143 Average Difference: 2.385 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 3.250 ppm Count: 132 Average Difference: 2.834 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 143 Average Difference: -0.061 +/- 0.621 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 118.960 -0.840 RESID 3 (Q): HA 4.688 4.688 4.254 0.434 RESID 3 (Q): CA 53.500 53.500 55.902 -2.402 RESID 3 (Q): CB 29.475 29.475 29.557 -0.082 RESID 3 (Q): H 8.134 8.134 8.399 -0.265 RESID 4 (L): N 121.407 121.407 120.696 0.711 RESID 4 (L): HA 4.460 4.460 4.647 -0.187 RESID 4 (L): CA 51.650 51.650 54.336 -2.686 RESID 4 (L): CB 40.715 40.715 42.004 -1.289 RESID 4 (L): H 8.202 8.202 8.117 0.085 RESID 5 (T): N 112.733 112.733 110.212 2.521 RESID 5 (T): HA 4.265 4.265 4.438 -0.173 RESID 5 (T): CA 59.433 59.433 60.401 -0.968 RESID 5 (T): CB 67.475 67.475 70.139 -2.664 RESID 5 (T): H 8.691 8.691 7.699 0.992 RESID 6 (E): N 119.971 119.971 120.587 -0.616 RESID 6 (E): HA 3.854 3.854 3.921 -0.067 RESID 6 (E): CA 56.756 56.756 59.561 -2.805 RESID 6 (E): CB 26.508 26.508 29.573 -3.065 RESID 6 (E): H 8.953 8.953 8.823 0.130 RESID 7 (E): N 119.133 119.133 117.084 2.049 RESID 7 (E): HA 3.898 3.898 3.954 -0.056 RESID 7 (E): CA 56.756 56.756 58.828 -2.072 RESID 7 (E): CB 26.279 26.279 28.825 -2.546 RESID 7 (E): H 8.653 8.653 8.442 0.211 RESID 8 (Q): N 120.207 120.207 119.164 1.043 RESID 8 (Q): HA 3.957 3.957 4.065 -0.108 RESID 8 (Q): CA 57.099 57.099 58.618 -1.519 RESID 8 (Q): CB 26.737 26.737 28.643 -1.906 RESID 8 (Q): H 7.645 7.645 7.484 0.161 RESID 9 (I): N 118.171 118.171 119.787 -1.616 RESID 9 (I): HA 3.354 3.354 3.279 0.075 RESID 9 (I): CA 62.714 62.714 62.557 0.157 RESID 9 (I): CB 35.216 35.216 36.421 -1.205 RESID 9 (I): H 8.153 8.153 7.270 0.883 RESID 10 (A): N 120.124 120.124 120.622 -0.498 RESID 10 (A): HA 3.966 3.966 4.239 -0.273 RESID 10 (A): CA 52.746 52.746 54.895 -2.148 RESID 10 (A): CB 15.165 15.165 18.925 -3.760 RESID 10 (A): H 7.835 7.835 8.224 -0.389 RESID 11 (E): N 119.983 119.983 116.338 3.645 RESID 11 (E): HA 3.904 3.904 4.938 -1.034 RESID 11 (E): CA 56.560 56.560 57.230 -0.670 RESID 11 (E): CB 27.425 27.425 31.366 -3.941 RESID 11 (E): H 7.706 7.706 7.849 -0.143 RESID 12 (F): N 119.907 119.907 120.048 -0.141 RESID 12 (F): HA 4.726 4.726 4.612 0.114 RESID 12 (F): CA 55.839 55.839 58.862 -3.023 RESID 12 (F): CB 33.955 33.955 38.596 -4.641 RESID 12 (F): H 8.728 8.728 9.057 -0.329 RESID 13 (K): N 121.208 121.208 120.338 0.870 RESID 13 (K): HA 3.904 3.904 3.825 0.079 RESID 13 (K): CA 57.290 57.290 58.948 -1.658 RESID 13 (K): CB 30.174 30.174 32.618 -2.444 RESID 13 (K): H 9.161 9.161 8.316 0.845 RESID 14 (E): N 120.226 120.226 120.648 -0.422 RESID 14 (E): HA 3.953 3.953 4.208 -0.255 RESID 14 (E): CA 56.460 56.460 58.690 -2.230 RESID 14 (E): CB 26.623 26.623 29.427 -2.804 RESID 14 (E): H 7.980 7.980 8.196 -0.216 RESID 15 (A): N 120.572 120.572 122.121 -1.549 RESID 15 (A): HA 4.170 4.170 4.278 -0.108 RESID 15 (A): CA 52.750 52.750 54.974 -2.224 RESID 15 (A): CB 16.425 16.425 18.925 -2.500 RESID 15 (A): H 7.563 7.563 8.664 -1.101 RESID 16 (F): N 117.784 117.784 116.340 1.444 RESID 16 (F): HA 3.904 3.904 4.518 -0.614 RESID 16 (F): CA 59.540 59.540 58.732 0.808 RESID 16 (F): CB 36.820 36.820 39.789 -2.969 RESID 16 (F): H 8.453 8.453 7.554 0.899 RESID 17 (S): N 110.774 110.774 116.241 -5.467 RESID 17 (S): HA 4.086 4.086 3.991 0.095 RESID 17 (S): CA 58.560 58.560 60.673 -2.113 RESID 17 (S): CB 60.651 60.651 63.227 -2.576 RESID 17 (S): H 8.351 8.351 7.988 0.363 RESID 18 (L): N 120.947 120.947 121.858 -0.911 RESID 18 (L): HA 3.614 3.614 4.047 -0.433 RESID 18 (L): CA 55.839 55.839 58.489 -2.650 RESID 18 (L): CB 39.111 39.111 42.601 -3.490 RESID 18 (L): H 7.278 7.278 8.427 -1.149 RESID 19 (F): N 114.458 114.458 113.680 0.778 RESID 19 (F): HA 3.904 3.904 4.498 -0.594 RESID 19 (F): CA 56.870 56.870 57.976 -1.106 RESID 19 (F): CB 33.841 33.841 41.603 -7.762 RESID 19 (F): H 7.304 7.304 7.541 -0.237 RESID 20 (D): N 122.233 122.233 122.137 0.096 RESID 20 (D): HA 4.874 4.874 4.805 0.069 RESID 20 (D): CA 50.454 50.454 53.512 -3.058 RESID 20 (D): CB 37.622 37.622 39.356 -1.734 RESID 20 (D): H 7.233 7.233 8.090 -0.857 RESID 21 (K): N 123.433 123.433 121.743 1.690 RESID 21 (K): HA 3.771 3.771 4.084 -0.313 RESID 21 (K): CA 56.025 56.025 58.060 -2.035 RESID 21 (K): CB 29.601 29.601 32.447 -2.846 RESID 21 (K): H 8.007 8.007 7.850 0.157 RESID 22 (D): N 116.890 116.890 119.305 -2.415 RESID 22 (D): HA 4.400 4.400 4.519 -0.119 RESID 22 (D): CA 50.683 50.683 54.634 -3.951 RESID 22 (D): CB 37.049 37.049 40.965 -3.917 RESID 22 (D): H 8.641 8.641 8.208 0.433 RESID 23 (G): N 110.068 110.068 107.547 2.521 RESID 23 (G): CA 43.745 43.745 45.139 -1.394 RESID 23 (G): H 7.938 7.938 8.040 -0.102 RESID 24 (D): N 120.219 120.219 120.123 0.096 RESID 24 (D): HA 4.367 4.367 4.744 -0.377 RESID 24 (D): CA 51.040 51.040 54.143 -3.103 RESID 24 (D): CB 37.438 37.438 41.002 -3.564 RESID 24 (D): H 8.723 8.723 8.081 0.642 RESID 25 (G): N 111.889 111.889 109.263 2.626 RESID 25 (G): CA 42.680 42.680 46.596 -3.916 RESID 25 (G): H 10.132 10.132 8.903 1.229 RESID 26 (T): N 109.844 109.844 115.750 -5.906 RESID 26 (T): HA 5.386 5.386 5.054 0.332 RESID 26 (T): CA 56.950 56.950 60.780 -3.830 RESID 26 (T): CB 70.234 70.234 71.297 -1.063 RESID 26 (T): H 7.507 7.507 8.132 -0.625 RESID 27 (I): N 110.289 110.289 117.084 -6.795 RESID 27 (I): HA 3.891 3.891 4.706 -0.815 RESID 27 (I): CA 58.360 58.360 58.730 -0.370 RESID 27 (I): CB 35.559 35.559 41.201 -5.642 RESID 27 (I): H 8.191 8.191 9.030 -0.839 RESID 28 (T): N 110.507 110.507 115.217 -4.710 RESID 28 (T): HA 4.895 4.895 4.474 0.421 RESID 28 (T): CA 57.787 57.787 62.662 -4.875 RESID 28 (T): CB 68.099 68.099 69.431 -1.333 RESID 28 (T): H 8.265 8.265 8.454 -0.189 RESID 29 (T): N 112.331 112.331 114.910 -2.579 RESID 29 (T): HA 3.941 3.941 4.016 -0.075 RESID 29 (T): CA 63.840 63.840 65.584 -1.744 RESID 29 (T): CB 65.807 65.807 68.893 -3.086 RESID 29 (T): H 8.225 8.225 8.239 -0.014 RESID 30 (K): N 118.985 118.985 120.750 -1.765 RESID 30 (K): HA 3.965 3.965 4.013 -0.048 RESID 30 (K): CA 55.839 55.839 58.587 -2.748 RESID 30 (K): CB 29.372 29.372 32.056 -2.684 RESID 30 (K): H 7.559 7.559 8.645 -1.086 RESID 31 (E): N 117.233 117.233 114.764 2.469 RESID 31 (E): HA 3.965 3.965 4.188 -0.223 RESID 31 (E): CA 57.140 57.140 56.459 0.681 RESID 31 (E): CB 26.393 26.393 30.050 -3.657 RESID 31 (E): H 7.431 7.431 7.715 -0.284 RESID 32 (L): N 120.701 120.701 122.747 -2.046 RESID 32 (L): HA 3.880 3.880 3.809 0.071 RESID 32 (L): CA 55.520 55.520 57.982 -2.462 RESID 32 (L): CB 39.226 39.226 41.663 -2.437 RESID 32 (L): H 7.270 7.270 7.758 -0.488 RESID 33 (G): N 105.217 105.217 104.621 0.596 RESID 33 (G): CA 45.642 45.642 47.748 -2.106 RESID 33 (G): H 8.737 8.737 8.040 0.697 RESID 34 (T): N 118.196 118.196 118.514 -0.318 RESID 34 (T): HA 3.916 3.916 4.051 -0.135 RESID 34 (T): CA 63.859 63.859 66.949 -3.090 RESID 34 (T): CB 65.807 65.807 68.550 -2.743 RESID 34 (T): H 7.446 7.446 7.273 0.173 RESID 35 (V): N 122.546 122.546 121.262 1.284 RESID 35 (V): HA 3.373 3.373 3.824 -0.451 RESID 35 (V): CA 64.088 64.088 65.425 -1.337 RESID 35 (V): CB 28.799 28.799 30.985 -2.186 RESID 35 (V): H 7.889 7.889 7.424 0.465 RESID 36 (M): N 118.307 118.307 118.357 -0.050 RESID 36 (M): HA 3.880 3.880 4.215 -0.335 RESID 36 (M): CA 56.870 56.870 58.986 -2.116 RESID 36 (M): CB 26.279 26.279 33.115 -6.836 RESID 36 (M): H 8.386 8.386 7.959 0.427 RESID 37 (R): N 119.233 119.233 119.018 0.215 RESID 37 (R): HA 3.904 3.904 4.448 -0.544 RESID 37 (R): CA 56.170 56.170 58.714 -2.544 RESID 37 (R): CB 27.310 27.310 30.320 -3.010 RESID 37 (R): H 8.451 8.451 8.309 0.142 RESID 38 (S): N 118.720 118.720 117.051 1.669 RESID 38 (S): HA 4.176 4.176 4.293 -0.117 RESID 38 (S): CA 59.250 59.250 61.309 -2.058 RESID 38 (S): CB 67.411 67.411 62.902 4.509 RESID 38 (S): H 8.040 8.040 8.328 -0.288 RESID 39 (L): N 120.896 120.896 119.761 1.135 RESID 39 (L): HA 4.460 4.460 4.462 -0.002 RESID 39 (L): CA 51.330 51.330 54.964 -3.634 RESID 39 (L): CB 40.257 40.257 42.166 -1.909 RESID 39 (L): H 7.263 7.263 7.381 -0.118 RESID 40 (G): N 106.917 106.917 106.619 0.298 RESID 40 (G): CA 42.880 42.880 44.577 -1.696 RESID 40 (G): H 7.841 7.841 7.925 -0.084 RESID 41 (Q): N 117.171 117.171 120.340 -3.169 RESID 41 (Q): HA 4.243 4.243 4.263 -0.020 RESID 41 (Q): CA 52.631 52.631 55.644 -3.013 RESID 41 (Q): CB 30.747 30.747 29.708 1.039 RESID 41 (Q): H 7.687 7.687 7.724 -0.037 RESID 42 (N): N 116.423 116.423 120.751 -4.328 RESID 42 (N): HA 5.016 5.016 5.039 -0.023 RESID 42 (N): CA 48.640 48.640 50.480 -1.840 RESID 42 (N): CB 36.591 36.591 38.934 -2.343 RESID 42 (N): H 8.601 8.601 8.716 -0.115 RESID 44 (T): N 113.033 113.033 114.579 -1.546 RESID 44 (T): HA 4.279 4.279 4.480 -0.201 RESID 44 (T): CA 57.640 57.640 60.673 -3.033 RESID 44 (T): CB 68.328 68.328 70.479 -2.151 RESID 44 (T): H 8.711 8.711 8.108 0.603 RESID 45 (E): N 120.233 120.233 122.205 -1.972 RESID 45 (E): HA 3.892 3.892 4.190 -0.298 RESID 45 (E): CA 56.756 56.756 58.687 -1.931 RESID 45 (E): CB 26.393 26.393 29.409 -3.015 RESID 45 (E): H 8.781 8.781 8.857 -0.076 RESID 46 (A): N 120.833 120.833 122.444 -1.611 RESID 46 (A): HA 3.868 3.868 4.499 -0.631 RESID 46 (A): CA 52.310 52.310 54.707 -2.397 RESID 46 (A): CB 15.394 15.394 18.534 -3.140 RESID 46 (A): H 8.251 8.251 8.119 0.132 RESID 47 (E): N 118.672 118.672 118.598 0.074 RESID 47 (E): HA 3.965 3.965 4.502 -0.537 RESID 47 (E): CA 56.641 56.641 58.514 -1.873 RESID 47 (E): CB 26.623 26.623 29.411 -2.788 RESID 47 (E): H 7.668 7.668 8.560 -0.892 RESID 48 (L): N 119.645 119.645 119.591 0.054 RESID 48 (L): HA 3.892 3.892 4.137 -0.245 RESID 48 (L): CA 55.610 55.610 57.794 -2.184 RESID 48 (L): CB 39.340 39.340 41.426 -2.086 RESID 48 (L): H 8.244 8.244 7.641 0.603 RESID 49 (Q): N 117.446 117.446 117.510 -0.064 RESID 49 (Q): HA 3.892 3.892 4.152 -0.260 RESID 49 (Q): CA 56.756 56.756 58.294 -1.538 RESID 49 (Q): CB 26.508 26.508 28.587 -2.079 RESID 49 (Q): H 7.980 7.980 7.767 0.213 RESID 50 (D): N 118.733 118.733 121.404 -2.671 RESID 50 (D): HA 4.267 4.267 4.499 -0.232 RESID 50 (D): CA 54.700 54.700 57.203 -2.503 RESID 50 (D): CB 37.622 37.622 40.871 -3.249 RESID 50 (D): H 7.761 7.761 7.746 0.015 RESID 51 (M): N 118.996 118.996 118.667 0.329 RESID 51 (M): HA 3.892 3.892 4.668 -0.776 RESID 51 (M): CA 56.560 56.560 58.841 -2.281 RESID 51 (M): CB 29.601 29.601 33.650 -4.049 RESID 51 (M): H 7.900 7.900 7.627 0.273 RESID 52 (I): N 118.833 118.833 119.162 -0.329 RESID 52 (I): HA 3.348 3.348 3.756 -0.408 RESID 52 (I): CA 62.484 62.484 63.006 -0.522 RESID 52 (I): CB 35.330 35.330 36.387 -1.057 RESID 52 (I): H 8.261 8.261 7.829 0.432 RESID 53 (N): N 117.296 117.296 115.847 1.449 RESID 53 (N): HA 4.243 4.243 4.495 -0.252 RESID 53 (N): CA 53.090 53.090 55.492 -2.402 RESID 53 (N): CB 35.330 35.330 39.484 -4.154 RESID 53 (N): H 8.186 8.186 7.876 0.310 RESID 54 (E): N 117.133 117.133 117.514 -0.381 RESID 54 (E): HA 3.965 3.965 4.276 -0.311 RESID 54 (E): CA 56.412 56.412 58.123 -1.711 RESID 54 (E): CB 26.508 26.508 30.331 -3.823 RESID 54 (E): H 7.501 7.501 7.580 -0.079 RESID 55 (V): N 112.928 112.928 119.712 -6.784 RESID 55 (V): HA 4.194 4.194 3.990 0.204 RESID 55 (V): CA 59.505 59.505 65.379 -5.874 RESID 55 (V): CB 30.174 30.174 32.303 -2.129 RESID 55 (V): H 7.575 7.575 8.334 -0.759 RESID 56 (D): N 121.771 121.771 119.528 2.243 RESID 56 (D): HA 4.388 4.388 4.485 -0.097 RESID 56 (D): CA 50.990 50.990 54.319 -3.329 RESID 56 (D): CB 36.820 36.820 39.547 -2.727 RESID 56 (D): H 8.401 8.401 8.215 0.186 RESID 57 (A): N 124.771 124.771 121.132 3.639 RESID 57 (A): HA 4.001 4.001 4.285 -0.284 RESID 57 (A): CA 52.402 52.402 53.511 -1.109 RESID 57 (A): CB 15.280 15.280 19.104 -3.824 RESID 57 (A): H 8.097 8.097 8.151 -0.054 RESID 58 (D): N 114.518 114.518 119.507 -4.989 RESID 58 (D): HA 4.400 4.400 4.634 -0.234 RESID 58 (D): CA 50.798 50.798 54.353 -3.555 RESID 58 (D): CB 36.934 36.934 41.730 -4.795 RESID 58 (D): H 8.376 8.376 7.833 0.543 RESID 59 (G): N 108.798 108.798 107.825 0.973 RESID 59 (G): CA 44.490 44.490 45.492 -1.002 RESID 59 (G): H 7.827 7.827 8.689 -0.862 RESID 60 (N): N 119.696 119.696 118.032 1.664 RESID 60 (N): HA 4.688 4.688 4.687 0.001 RESID 60 (N): CA 51.943 51.943 53.036 -1.093 RESID 60 (N): CB 38.424 38.424 39.318 -0.894 RESID 60 (N): H 9.253 9.253 8.177 1.076 RESID 61 (G): N 110.108 110.108 109.776 0.332 RESID 61 (G): CA 42.870 42.870 46.312 -3.442 RESID 61 (G): H 10.004 10.004 8.065 1.939 RESID 62 (T): N 110.533 110.533 112.426 -1.893 RESID 62 (T): HA 4.629 4.629 5.077 -0.449 RESID 62 (T): CA 59.162 59.162 60.601 -1.439 RESID 62 (T): CB 67.526 67.526 72.590 -5.064 RESID 62 (T): H 7.481 7.481 7.488 -0.007 RESID 63 (I): N 118.533 118.533 121.258 -2.725 RESID 63 (I): HA 3.783 3.783 4.422 -0.639 RESID 63 (I): CA 60.537 60.537 58.740 1.797 RESID 63 (I): CB 36.018 36.018 41.216 -5.198 RESID 63 (I): H 8.820 8.820 8.945 -0.125 RESID 64 (D): N 122.928 122.928 127.116 -4.188 RESID 64 (D): HA 4.327 4.327 4.812 -0.485 RESID 64 (D): CA 51.027 51.027 55.328 -4.301 RESID 64 (D): CB 37.278 37.278 42.579 -5.301 RESID 64 (D): H 8.380 8.380 8.827 -0.447 RESID 65 (F): N 118.559 118.559 117.782 0.777 RESID 65 (F): HA 3.880 3.880 5.068 -1.188 RESID 65 (F): CA 56.870 56.870 60.398 -3.528 RESID 65 (F): CB 33.497 33.497 36.247 -2.750 RESID 65 (F): H 8.559 8.559 8.262 0.297 RESID 67 (E): N 117.546 117.546 115.882 1.664 RESID 67 (E): HA 3.904 3.904 4.203 -0.299 RESID 67 (E): CA 56.870 56.870 57.499 -0.629 RESID 67 (E): CB 26.623 26.623 29.613 -2.990 RESID 67 (E): H 7.995 7.995 8.395 -0.400 RESID 68 (F): N 122.032 122.032 116.888 5.144 RESID 68 (F): HA 3.904 3.904 4.595 -0.691 RESID 68 (F): CA 59.047 59.047 58.821 0.226 RESID 68 (F): CB 36.934 36.934 38.343 -1.409 RESID 68 (F): H 8.377 8.377 7.319 1.058 RESID 69 (L): N 118.488 118.488 120.670 -2.182 RESID 69 (L): HA 3.179 3.179 4.086 -0.907 RESID 69 (L): CA 55.158 55.158 58.535 -3.377 RESID 69 (L): CB 38.195 38.195 41.330 -3.135 RESID 69 (L): H 8.393 8.393 7.314 1.079 RESID 70 (T): N 115.208 115.208 114.565 0.643 RESID 70 (T): HA 3.638 3.638 3.918 -0.280 RESID 70 (T): CA 63.630 63.630 66.189 -2.558 RESID 70 (T): CB 65.578 65.578 68.296 -2.718 RESID 70 (T): H 7.658 7.658 7.967 -0.309 RESID 71 (M): N 121.221 121.221 119.585 1.636 RESID 71 (M): HA 3.892 3.892 4.317 -0.425 RESID 71 (M): CA 56.303 56.303 58.619 -2.316 RESID 71 (M): CB 29.831 29.831 32.513 -2.682 RESID 71 (M): H 7.653 7.653 7.422 0.231 RESID 72 (M): N 117.459 117.459 117.808 -0.349 RESID 72 (M): HA 3.892 3.892 4.438 -0.546 RESID 72 (M): CA 53.777 53.777 57.712 -3.936 RESID 72 (M): CB 29.029 29.029 32.765 -3.736 RESID 72 (M): H 7.956 7.956 7.914 0.042 RESID 73 (A): N 120.856 120.856 120.938 -0.082 RESID 73 (A): HA 3.868 3.868 4.303 -0.435 RESID 73 (A): CA 52.402 52.402 54.274 -1.872 RESID 73 (A): CB 15.280 15.280 19.018 -3.738 RESID 73 (A): H 8.230 8.230 8.276 -0.046 RESID 74 (R): N 116.530 116.530 117.158 -0.628 RESID 74 (R): HA 3.892 3.892 4.465 -0.573 RESID 74 (R): CA 56.297 56.297 57.424 -1.127 RESID 74 (R): CB 27.997 27.997 29.783 -1.786 RESID 74 (R): H 7.409 7.409 7.605 -0.196 RESID 75 (K): N 118.008 118.008 120.552 -2.544 RESID 75 (K): HA 3.965 3.965 4.200 -0.235 RESID 75 (K): CA 55.495 55.495 58.896 -3.401 RESID 75 (K): CB 26.279 26.279 32.054 -5.775 RESID 75 (K): H 7.657 7.657 7.879 -0.222 RESID 76 (M): N 117.646 117.646 113.254 4.392 RESID 76 (M): HA 4.146 4.146 4.700 -0.554 RESID 76 (M): CA 53.947 53.947 56.828 -2.881 RESID 76 (M): CB 29.487 29.487 34.104 -4.617 RESID 76 (M): H 7.883 7.883 7.429 0.454 RESID 77 (K): N 120.334 120.334 119.282 1.052 RESID 77 (K): HA 3.941 3.941 4.226 -0.285 RESID 77 (K): CA 56.526 56.526 58.376 -1.850 RESID 77 (K): CB 27.425 27.425 32.419 -4.994 RESID 77 (K): H 7.658 7.658 7.654 0.004 RESID 78 (D): N 121.733 121.733 116.728 5.005 RESID 78 (D): HA 4.194 4.194 4.781 -0.587 RESID 78 (D): CA 52.516 52.516 55.281 -2.765 RESID 78 (D): CB 40.028 40.028 41.559 -1.531 RESID 78 (D): H 8.212 8.212 7.699 0.513 RESID 79 (T): N 114.651 114.651 114.852 -0.201 RESID 79 (T): HA 4.170 4.170 4.186 -0.016 RESID 79 (T): CA 59.391 59.391 64.445 -5.054 RESID 79 (T): CB 67.067 67.067 69.588 -2.521 RESID 79 (T): H 8.048 8.048 8.089 -0.041 RESID 80 (D): N 122.484 122.484 119.878 2.606 RESID 80 (D): HA 4.363 4.363 4.879 -0.516 RESID 80 (D): CA 50.850 50.850 54.242 -3.392 RESID 80 (D): CB 36.705 36.705 42.846 -6.141 RESID 80 (D): H 8.432 8.432 8.156 0.276 RESID 81 (S): N 117.135 117.135 118.283 -1.148 RESID 81 (S): HA 4.267 4.267 4.339 -0.072 RESID 81 (S): CA 56.870 56.870 59.833 -2.963 RESID 81 (S): CB 60.884 60.884 63.554 -2.670 RESID 81 (S): H 8.403 8.403 8.678 -0.275 RESID 82 (E): N 121.723 121.723 120.553 1.170 RESID 82 (E): HA 3.883 3.883 4.219 -0.336 RESID 82 (E): CA 56.707 56.707 58.899 -2.192 RESID 82 (E): CB 29.831 29.831 29.291 0.540 RESID 82 (E): H 8.443 8.443 8.345 0.098 RESID 83 (E): N 119.259 119.259 118.175 1.084 RESID 83 (E): HA 3.883 3.883 4.143 -0.260 RESID 83 (E): CA 56.606 56.606 58.517 -1.911 RESID 83 (E): CB 29.364 29.364 28.387 0.977 RESID 83 (E): H 8.118 8.118 8.728 -0.610 RESID 84 (E): N 118.060 118.060 119.423 -1.363 RESID 84 (E): HA 3.871 3.871 4.384 -0.513 RESID 84 (E): CA 56.606 56.606 58.774 -2.168 RESID 84 (E): CB 25.817 25.817 29.492 -3.675 RESID 84 (E): H 8.212 8.212 8.011 0.201 RESID 85 (I): N 120.736 120.736 117.379 3.357 RESID 85 (I): HA 3.678 3.678 4.022 -0.344 RESID 85 (I): CA 62.484 62.484 64.312 -1.828 RESID 85 (I): CB 35.445 35.445 38.486 -3.041 RESID 85 (I): H 7.964 7.964 7.421 0.543 RESID 86 (R): N 121.452 121.452 120.667 0.785 RESID 86 (R): HA 3.989 3.989 4.248 -0.259 RESID 86 (R): CA 56.985 56.985 59.839 -2.854 RESID 86 (R): CB 26.856 26.856 29.780 -2.924 RESID 86 (R): H 8.351 8.351 7.939 0.412 RESID 87 (E): N 118.288 118.288 119.089 -0.801 RESID 87 (E): HA 3.861 3.861 4.176 -0.315 RESID 87 (E): CA 56.606 56.606 58.793 -2.187 RESID 87 (E): CB 25.817 25.817 29.288 -3.471 RESID 87 (E): H 8.238 8.238 8.444 -0.206 RESID 88 (A): N 120.408 120.408 121.729 -1.321 RESID 88 (A): HA 4.013 4.013 4.276 -0.263 RESID 88 (A): CA 52.263 52.263 54.572 -2.309 RESID 88 (A): CB 15.080 15.080 18.451 -3.371 RESID 88 (A): H 7.960 7.960 8.368 -0.408 RESID 89 (F): N 118.123 118.123 117.104 1.019 RESID 89 (F): HA 3.058 3.058 4.296 -1.238 RESID 89 (F): CA 59.703 59.703 59.335 0.368 RESID 89 (F): CB 36.774 36.774 39.578 -2.804 RESID 89 (F): H 8.498 8.498 8.073 0.425 RESID 90 (R): N 116.002 116.002 118.409 -2.407 RESID 90 (R): HA 3.892 3.892 3.752 0.140 RESID 90 (R): CA 56.168 56.168 57.128 -0.960 RESID 90 (R): CB 27.654 27.654 30.292 -2.638 RESID 90 (R): H 7.860 7.860 7.552 0.308 RESID 91 (V): N 118.008 118.008 117.539 0.469 RESID 91 (V): HA 3.243 3.243 3.854 -0.611 RESID 91 (V): CA 63.357 63.357 65.100 -1.743 RESID 91 (V): CB 28.444 28.444 32.572 -4.128 RESID 91 (V): H 7.300 7.300 7.681 -0.381 RESID 92 (F): N 113.024 113.024 115.307 -2.283 RESID 92 (F): HA 3.967 3.967 4.363 -0.396 RESID 92 (F): CA 57.558 57.558 59.182 -1.624 RESID 92 (F): CB 38.838 38.838 40.594 -1.756 RESID 92 (F): H 6.805 6.805 8.008 -1.203 RESID 93 (D): N 116.393 116.393 120.015 -3.622 RESID 93 (D): HA 4.496 4.496 4.659 -0.163 RESID 93 (D): CA 49.525 49.525 54.851 -5.326 RESID 93 (D): CB 35.788 35.788 40.595 -4.807 RESID 93 (D): H 8.018 8.018 7.516 0.502 RESID 94 (K): N 125.158 125.158 125.408 -0.250 RESID 94 (K): HA 3.892 3.892 4.145 -0.253 RESID 94 (K): CA 56.183 56.183 57.907 -1.724 RESID 94 (K): CB 29.945 29.945 32.836 -2.891 RESID 94 (K): H 7.721 7.721 8.593 -0.872 RESID 95 (D): N 113.893 113.893 118.014 -4.121 RESID 95 (D): HA 4.415 4.415 4.492 -0.077 RESID 95 (D): CA 50.683 50.683 54.594 -3.911 RESID 95 (D): CB 36.774 36.774 40.975 -4.202 RESID 95 (D): H 8.156 8.156 8.278 -0.122 RESID 96 (G): N 108.799 108.799 105.893 2.906 RESID 96 (G): CA 44.344 44.344 46.383 -2.039 RESID 96 (G): H 7.717 7.717 8.610 -0.893 RESID 97 (N): N 119.381 119.381 118.185 1.196 RESID 97 (N): HA 4.500 4.500 4.822 -0.322 RESID 97 (N): CA 49.916 49.916 52.902 -2.986 RESID 97 (N): CB 35.183 35.183 39.217 -4.034 RESID 97 (N): H 8.312 8.312 8.263 0.049 RESID 98 (G): N 112.330 112.330 106.656 5.674 RESID 98 (G): CA 42.434 42.434 45.479 -3.045 RESID 98 (G): H 10.555 10.555 8.037 2.518 RESID 99 (Y): N 116.075 116.075 119.383 -3.308 RESID 99 (Y): HA 4.871 4.871 4.840 0.031 RESID 99 (Y): CA 53.582 53.582 56.407 -2.825 RESID 99 (Y): CB 39.981 39.981 39.842 0.139 RESID 99 (Y): H 7.650 7.650 7.556 0.094 RESID 100 (I): N 126.834 126.834 126.691 0.143 RESID 100 (I): HA 4.493 4.493 4.482 0.011 RESID 100 (I): CA 58.616 58.616 60.931 -2.315 RESID 100 (I): CB 35.903 35.903 36.561 -0.658 RESID 100 (I): H 10.037 10.037 9.183 0.854 RESID 101 (S): N 123.486 123.486 122.189 1.297 RESID 101 (S): HA 4.738 4.738 4.356 0.382 RESID 101 (S): CA 52.897 52.897 58.526 -5.629 RESID 101 (S): CB 64.134 64.134 64.631 -0.497 RESID 101 (S): H 8.904 8.904 8.773 0.131 RESID 102 (A): N 122.796 122.796 125.105 -2.309 RESID 102 (A): HA 3.747 3.747 4.093 -0.346 RESID 102 (A): CA 53.093 53.093 54.823 -1.730 RESID 102 (A): CB 15.114 15.114 18.536 -3.422 RESID 102 (A): H 9.246 9.246 9.005 0.241 RESID 103 (A): N 118.362 118.362 119.717 -1.355 RESID 103 (A): HA 3.861 3.861 4.210 -0.349 RESID 103 (A): CA 52.409 52.409 54.085 -1.676 RESID 103 (A): CB 15.456 15.456 19.023 -3.567 RESID 103 (A): H 8.214 8.214 8.447 -0.233 RESID 104 (E): N 120.187 120.187 120.370 -0.183 RESID 104 (E): HA 3.904 3.904 4.141 -0.237 RESID 104 (E): CA 56.563 56.563 58.864 -2.301 RESID 104 (E): CB 26.400 26.400 29.861 -3.461 RESID 104 (E): H 7.864 7.864 7.869 -0.005 RESID 105 (L): N 121.050 121.050 119.994 1.056 RESID 105 (L): HA 3.892 3.892 4.179 -0.287 RESID 105 (L): CA 55.732 55.732 57.747 -2.015 RESID 105 (L): CB 39.340 39.340 42.323 -2.983 RESID 105 (L): H 8.341 8.341 8.496 -0.155 RESID 106 (R): N 118.494 118.494 119.411 -0.917 RESID 106 (R): HA 3.904 3.904 4.053 -0.149 RESID 106 (R): CA 55.724 55.724 58.829 -3.105 RESID 106 (R): CB 29.945 29.945 29.021 0.924 RESID 106 (R): H 8.852 8.852 7.811 1.041 RESID 107 (H): N 118.921 118.921 119.197 -0.276 RESID 107 (H): HA 3.876 3.876 4.387 -0.511 RESID 107 (H): CA 56.807 56.807 59.284 -2.477 RESID 107 (H): CB 27.198 27.198 29.809 -2.611 RESID 107 (H): H 8.045 8.045 8.479 -0.434 RESID 108 (V): N 118.991 118.991 120.608 -1.617 RESID 108 (V): HA 3.385 3.385 3.497 -0.112 RESID 108 (V): CA 64.285 64.285 66.603 -2.318 RESID 108 (V): CB 28.908 28.908 31.126 -2.218 RESID 108 (V): H 7.766 7.766 8.448 -0.682 RESID 109 (M): N 115.789 115.789 119.176 -3.387 RESID 109 (M): HA 4.139 4.139 3.989 0.150 RESID 109 (M): CA 54.461 54.461 59.989 -5.528 RESID 109 (M): CB 29.706 29.706 32.475 -2.769 RESID 109 (M): H 8.333 8.333 8.513 -0.180 RESID 110 (T): N 116.700 116.700 113.528 3.172 RESID 110 (T): HA 3.935 3.935 4.127 -0.192 RESID 110 (T): CA 63.845 63.845 65.079 -1.234 RESID 110 (T): CB 66.072 66.072 68.419 -2.347 RESID 110 (T): H 8.603 8.603 8.378 0.225 RESID 111 (N): N 123.354 123.354 119.097 4.257 RESID 111 (N): HA 4.242 4.242 4.577 -0.335 RESID 111 (N): CA 53.093 53.093 55.390 -2.297 RESID 111 (N): CB 35.292 35.292 38.708 -3.416 RESID 111 (N): H 7.991 7.991 7.319 0.672 RESID 112 (L): N 118.291 118.291 117.595 0.696 RESID 112 (L): HA 4.182 4.182 4.253 -0.071 RESID 112 (L): CA 52.653 52.653 56.106 -3.453 RESID 112 (L): CB 39.738 39.738 42.762 -3.024 RESID 112 (L): H 7.754 7.754 8.000 -0.246 RESID 113 (G): N 106.894 106.894 104.698 2.196 RESID 113 (G): CA 42.536 42.536 44.619 -2.083 RESID 113 (G): H 7.778 7.778 8.165 -0.387 RESID 114 (E): N 119.776 119.776 121.406 -1.630 RESID 114 (E): HA 4.267 4.267 4.487 -0.220 RESID 114 (E): CA 52.067 52.067 55.251 -3.184 RESID 114 (E): CB 26.616 26.616 32.169 -5.553 RESID 114 (E): H 7.957 7.957 8.496 -0.539 RESID 115 (K): N 124.429 124.429 121.458 2.971 RESID 115 (K): HA 4.255 4.255 4.462 -0.207 RESID 115 (K): CA 52.848 52.848 55.514 -2.666 RESID 115 (K): CB 30.518 30.518 33.587 -3.069 RESID 115 (K): H 8.591 8.591 8.390 0.201 RESID 116 (L): N 124.724 124.724 125.504 -0.780 RESID 116 (L): HA 4.690 4.690 4.827 -0.137 RESID 116 (L): CA 51.089 51.089 54.004 -2.915 RESID 116 (L): CB 42.588 42.588 44.883 -2.296 RESID 116 (L): H 8.066 8.066 8.419 -0.353 RESID 117 (T): N 113.912 113.912 118.028 -4.116 RESID 117 (T): HA 4.302 4.302 4.340 -0.038 RESID 117 (T): CA 57.834 57.834 61.406 -3.572 RESID 117 (T): CB 68.580 68.580 70.901 -2.321 RESID 117 (T): H 9.165 9.165 8.975 0.190 RESID 118 (D): N 120.787 120.787 119.699 1.088 RESID 118 (D): HA 4.061 4.061 4.462 -0.401 RESID 118 (D): CA 55.243 55.243 57.495 -2.252 RESID 118 (D): CB 37.002 37.002 41.011 -4.009 RESID 118 (D): H 8.860 8.860 8.718 0.142 RESID 119 (E): N 119.091 119.091 117.261 1.830 RESID 119 (E): HA 3.892 3.892 4.442 -0.550 RESID 119 (E): CA 57.149 57.149 57.278 -0.129 RESID 119 (E): CB 25.931 25.931 29.415 -3.484 RESID 119 (E): H 8.618 8.618 8.635 -0.017 RESID 120 (E): N 120.037 120.037 117.811 2.226 RESID 120 (E): HA 3.880 3.880 4.215 -0.335 RESID 120 (E): CA 56.319 56.319 57.763 -1.444 RESID 120 (E): CB 25.830 25.830 29.777 -3.947 RESID 120 (E): H 7.659 7.659 8.583 -0.924 RESID 121 (V): N 122.512 122.512 115.096 7.416 RESID 121 (V): HA 3.385 3.385 4.106 -0.721 RESID 121 (V): CA 64.090 64.090 63.920 0.170 RESID 121 (V): CB 28.680 28.680 32.039 -3.359 RESID 121 (V): H 7.887 7.887 7.300 0.587 RESID 122 (D): N 119.993 119.993 119.964 0.029 RESID 122 (D): HA 4.157 4.157 4.481 -0.324 RESID 122 (D): CA 54.901 54.901 56.237 -1.336 RESID 122 (D): CB 37.572 37.572 39.358 -1.786 RESID 122 (D): H 7.973 7.973 8.567 -0.594 RESID 123 (E): N 119.521 119.521 112.909 6.612 RESID 123 (E): HA 3.880 3.880 4.480 -0.600 RESID 123 (E): CA 56.612 56.612 56.453 0.160 RESID 123 (E): CB 26.172 26.172 31.026 -4.854 RESID 123 (E): H 7.903 7.903 7.885 0.018 RESID 124 (M): N 118.961 118.961 119.433 -0.472 RESID 124 (M): HA 3.892 3.892 4.430 -0.538 RESID 124 (M): CA 56.905 56.905 58.333 -1.428 RESID 124 (M): CB 29.250 29.250 33.858 -4.608 RESID 124 (M): H 7.496 7.496 7.726 -0.230 RESID 125 (I): N 117.801 117.801 118.845 -1.044 RESID 125 (I): HA 3.409 3.409 3.910 -0.501 RESID 125 (I): CA 60.131 60.131 64.400 -4.269 RESID 125 (I): CB 33.240 33.240 38.308 -5.068 RESID 125 (I): H 7.762 7.762 7.480 0.282 RESID 126 (R): N 117.729 117.729 118.679 -0.950 RESID 126 (R): HA 3.883 3.883 4.019 -0.136 RESID 126 (R): CA 56.673 56.673 59.423 -2.750 RESID 126 (R): CB 29.478 29.478 29.768 -0.290 RESID 126 (R): H 8.055 8.055 8.658 -0.603 RESID 127 (E): N 117.539 117.539 115.825 1.714 RESID 127 (E): HA 3.861 3.861 4.147 -0.286 RESID 127 (E): CA 56.319 56.319 58.455 -2.136 RESID 127 (E): CB 26.286 26.286 29.446 -3.160 RESID 127 (E): H 7.700 7.700 8.306 -0.606 RESID 128 (A): N 116.677 116.677 119.012 -2.335 RESID 128 (A): HA 4.500 4.500 4.384 0.116 RESID 128 (A): CA 48.205 48.205 51.939 -3.734 RESID 128 (A): CB 19.633 19.633 20.858 -1.225 RESID 128 (A): H 7.223 7.223 7.556 -0.333 RESID 129 (D): N 118.030 118.030 119.251 -1.221 RESID 129 (D): HA 4.460 4.460 4.678 -0.218 RESID 129 (D): CA 51.485 51.485 56.089 -4.604 RESID 129 (D): CB 38.195 38.195 41.212 -3.017 RESID 129 (D): H 7.895 7.895 8.395 -0.500 RESID 130 (I): N 127.693 127.693 126.604 1.089 RESID 130 (I): HA 3.797 3.797 4.115 -0.318 RESID 130 (I): CA 60.522 60.522 62.442 -1.920 RESID 130 (I): CB 36.090 36.090 38.102 -2.012 RESID 130 (I): H 8.148 8.148 9.290 -1.142 RESID 131 (D): N 116.409 116.409 119.146 -2.737 RESID 131 (D): HA 4.376 4.376 4.723 -0.346 RESID 131 (D): CA 51.187 51.187 54.456 -3.269 RESID 131 (D): CB 37.468 37.468 42.294 -4.826 RESID 131 (D): H 8.288 8.288 7.981 0.307 RESID 132 (G): N 108.363 108.363 108.375 -0.012 RESID 132 (G): CA 44.638 44.638 45.126 -0.488 RESID 132 (G): H 7.630 7.630 7.834 -0.204 RESID 133 (D): N 120.183 120.183 120.164 0.019 RESID 133 (D): HA 4.329 4.329 4.557 -0.228 RESID 133 (D): CA 50.942 50.942 55.361 -4.419 RESID 133 (D): CB 37.458 37.458 41.734 -4.276 RESID 133 (D): H 8.298 8.298 8.816 -0.517 RESID 134 (G): N 112.149 112.149 108.482 3.667 RESID 134 (G): CA 43.122 43.122 44.978 -1.856 RESID 134 (G): H 10.079 10.079 8.123 1.956 RESID 135 (Q): N 115.069 115.069 117.992 -2.923 RESID 135 (Q): HA 4.844 4.844 4.572 0.272 RESID 135 (Q): CA 50.454 50.454 53.946 -3.492 RESID 135 (Q): CB 30.614 30.614 31.357 -0.743 RESID 135 (Q): H 7.922 7.922 7.575 0.347 RESID 136 (V): N 125.107 125.107 124.901 0.206 RESID 136 (V): HA 5.096 5.096 4.768 0.328 RESID 136 (V): CA 58.713 58.713 61.509 -2.796 RESID 136 (V): CB 31.416 31.416 33.558 -2.142 RESID 136 (V): H 9.046 9.046 8.441 0.605 RESID 137 (N): N 128.858 128.858 124.561 4.297 RESID 137 (N): HA 5.226 5.226 5.102 0.124 RESID 137 (N): CA 48.352 48.352 52.367 -4.015 RESID 137 (N): CB 35.640 35.640 40.750 -5.110 RESID 137 (N): H 9.458 9.458 9.220 0.238 RESID 138 (Y): N 118.481 118.481 120.212 -1.731 RESID 138 (Y): HA 3.603 3.603 4.289 -0.686 RESID 138 (Y): CA 59.669 59.669 62.486 -2.817 RESID 138 (Y): CB 37.572 37.572 37.651 -0.079 RESID 138 (Y): H 8.235 8.235 9.214 -0.979 RESID 139 (E): N 118.474 118.474 118.490 -0.016 RESID 139 (E): HA 3.868 3.868 4.089 -0.221 RESID 139 (E): CA 57.540 57.540 59.455 -1.915 RESID 139 (E): CB 26.274 26.274 28.564 -2.290 RESID 139 (E): H 8.067 8.067 9.124 -1.057 RESID 140 (E): N 119.279 119.279 118.888 0.391 RESID 140 (E): HA 3.880 3.880 4.260 -0.380 RESID 140 (E): CA 56.025 56.025 58.340 -2.316 RESID 140 (E): CB 26.274 26.274 29.683 -3.409 RESID 140 (E): H 8.742 8.742 8.542 0.200 RESID 141 (F): N 124.141 124.141 119.893 4.248 RESID 141 (F): HA 3.602 3.602 4.192 -0.590 RESID 141 (F): CA 59.447 59.447 60.666 -1.219 RESID 141 (F): CB 37.686 37.686 39.367 -1.681 RESID 141 (F): H 8.593 8.593 7.693 0.900 RESID 142 (V): N 118.383 118.383 118.407 -0.024 RESID 142 (V): HA 2.986 2.986 3.777 -0.791 RESID 142 (V): CA 64.432 64.432 65.832 -1.400 RESID 142 (V): CB 28.908 28.908 31.744 -2.836 RESID 142 (V): H 8.776 8.776 8.326 0.450 RESID 143 (Q): N 119.891 119.891 118.022 1.869 RESID 143 (Q): HA 3.671 3.671 4.143 -0.472 RESID 143 (Q): CA 56.514 56.514 58.308 -1.794 RESID 143 (Q): CB 25.246 25.246 28.679 -3.433 RESID 143 (Q): H 7.787 7.787 7.742 0.045 RESID 144 (M): N 118.429 118.429 115.714 2.715 RESID 144 (M): HA 3.892 3.892 4.358 -0.466 RESID 144 (M): CA 55.683 55.683 55.764 -0.081 RESID 144 (M): CB 28.110 28.110 31.904 -3.794 RESID 144 (M): H 7.450 7.450 7.547 -0.097 RESID 145 (M): N 114.145 114.145 115.914 -1.769 RESID 145 (M): HA 3.905 3.905 4.388 -0.483 RESID 145 (M): CA 53.630 53.630 57.752 -4.122 RESID 145 (M): CB 29.592 29.592 32.930 -3.338 RESID 145 (M): H 7.724 7.724 7.586 0.138 RESID 146 (T): N 108.482 108.482 112.507 -4.025 RESID 146 (T): HA 4.170 4.170 4.366 -0.196 RESID 146 (T): CA 59.251 59.251 61.572 -2.321 RESID 146 (T): CB 67.896 67.896 69.091 -1.195 RESID 146 (T): H 7.700 7.700 7.420 0.280 RESID 147 (A): N 126.469 126.469 126.675 -0.206 RESID 147 (A): HA 4.095 4.095 3.824 0.271 RESID 147 (A): CA 50.307 50.307 54.290 -3.983 RESID 147 (A): CB 16.336 16.336 18.357 -2.021 RESID 147 (A): H 7.291 7.291 8.562 -1.271 N HA C CA CB H RESID 4 (L): 0.711 -0.187 ----- -2.686 -1.289 0.085 RESID 5 (T): 2.521 -0.173 ----- -0.968 -2.664 0.992 RESID 6 (E): -0.616 -0.067 ----- -2.805 -3.065 0.130 RESID 7 (E): 2.049 -0.056 ----- -2.072 -2.546 0.211 RESID 8 (Q): 1.043 -0.108 ----- -1.519 -1.906 0.161 RESID 9 (I): -1.616 0.075 ----- 0.157 -1.205 0.883 RESID 10 (A): -0.498 -0.273 ----- -2.148 -3.760 -0.389 RESID 11 (E): 3.645 -1.034 ----- -0.670 -3.941 -0.143 RESID 12 (F): -0.141 0.114 ----- -3.023 -4.641 -0.329 RESID 13 (K): 0.870 0.079 ----- -1.658 -2.444 0.845 RESID 14 (E): -0.422 -0.255 ----- -2.230 -2.804 -0.216 RESID 15 (A): -1.549 -0.108 ----- -2.224 -2.500 -1.101 RESID 16 (F): 1.444 -0.614 ----- 0.808 -2.969 0.899 RESID 17 (S): -5.467 0.095 ----- -2.113 -2.576 0.363 RESID 18 (L): -0.911 -0.433 ----- -2.650 -3.490 -1.149 RESID 19 (F): 0.778 -0.594 ----- -1.106 -7.762 -0.237 RESID 20 (D): 0.096 0.069 ----- -3.058 -1.734 -0.857 RESID 21 (K): 1.690 -0.313 ----- -2.035 -2.846 0.157 RESID 22 (D): -2.415 -0.119 ----- -3.951 -3.917 0.433 RESID 23 (G): 2.521 ----- ----- -1.394 ----- -0.102 RESID 24 (D): 0.096 -0.377 ----- -3.103 -3.564 0.642 RESID 25 (G): 2.626 ----- ----- -3.916 ----- 1.229 RESID 26 (T): -5.906 0.332 ----- -3.830 -1.063 -0.625 RESID 27 (I): -6.795 -0.815 ----- -0.370 -5.642 -0.839 RESID 28 (T): -4.710 0.421 ----- -4.875 -1.333 -0.189 RESID 29 (T): -2.579 -0.075 ----- -1.744 -3.086 -0.014 RESID 30 (K): -1.765 -0.048 ----- -2.748 -2.684 -1.086 RESID 31 (E): 2.469 -0.223 ----- 0.681 -3.657 -0.284 RESID 32 (L): -2.046 0.071 ----- -2.462 -2.437 -0.488 RESID 33 (G): 0.596 ----- ----- -2.106 ----- 0.697 RESID 34 (T): -0.318 -0.135 ----- -3.090 -2.743 0.173 RESID 35 (V): 1.284 -0.451 ----- -1.337 -2.186 0.465 RESID 36 (M): -0.050 -0.335 ----- -2.116 -6.836 0.427 RESID 37 (R): 0.215 -0.544 ----- -2.544 -3.010 0.142 RESID 38 (S): 1.669 -0.117 ----- -2.058 4.509 -0.288 RESID 39 (L): 1.135 -0.002 ----- -3.634 -1.909 -0.118 RESID 40 (G): 0.298 ----- ----- -1.696 ----- -0.084 RESID 41 (Q): -3.169 -0.020 ----- -3.013 1.039 -0.037 RESID 42 (N): -4.328 -0.023 ----- -1.840 -2.343 -0.115 RESID 44 (T): -1.546 -0.201 ----- -3.033 -2.151 0.603 RESID 45 (E): -1.972 -0.298 ----- -1.931 -3.015 -0.076 RESID 46 (A): -1.611 -0.631 ----- -2.397 -3.140 0.132 RESID 47 (E): 0.074 -0.537 ----- -1.873 -2.788 -0.892 RESID 48 (L): 0.054 -0.245 ----- -2.184 -2.086 0.603 RESID 49 (Q): -0.064 -0.260 ----- -1.538 -2.079 0.213 RESID 50 (D): -2.671 -0.232 ----- -2.503 -3.249 0.015 RESID 51 (M): 0.329 -0.776 ----- -2.281 -4.049 0.273 RESID 52 (I): -0.329 -0.408 ----- -0.522 -1.057 0.432 RESID 53 (N): 1.449 -0.252 ----- -2.402 -4.154 0.310 RESID 54 (E): -0.381 -0.311 ----- -1.711 -3.823 -0.079 RESID 55 (V): -6.784 0.204 ----- -5.874 -2.129 -0.759 RESID 56 (D): 2.243 -0.097 ----- -3.329 -2.727 0.186 RESID 57 (A): 3.639 -0.284 ----- -1.109 -3.824 -0.054 RESID 58 (D): -4.989 -0.234 ----- -3.555 -4.795 0.543 RESID 59 (G): 0.973 ----- ----- -1.002 ----- -0.862 RESID 60 (N): 1.664 0.001 ----- -1.093 -0.894 1.076 RESID 61 (G): 0.332 ----- ----- -3.442 ----- 1.939 RESID 62 (T): -1.893 -0.449 ----- -1.439 -5.064 -0.007 RESID 63 (I): -2.725 -0.639 ----- 1.797 -5.198 -0.125 RESID 64 (D): -4.188 -0.485 ----- -4.301 -5.301 -0.447 RESID 65 (F): 0.777 -1.188 ----- -3.528 -2.750 0.297 RESID 67 (E): 1.664 -0.299 ----- -0.629 -2.990 -0.400 RESID 68 (F): 5.144 -0.691 ----- 0.226 -1.409 1.058 RESID 69 (L): -2.182 -0.907 ----- -3.377 -3.135 1.079 RESID 70 (T): 0.643 -0.280 ----- -2.558 -2.718 -0.309 RESID 71 (M): 1.636 -0.425 ----- -2.316 -2.682 0.231 RESID 72 (M): -0.349 -0.546 ----- -3.936 -3.736 0.042 RESID 73 (A): -0.082 -0.435 ----- -1.872 -3.738 -0.046 RESID 74 (R): -0.628 -0.573 ----- -1.127 -1.786 -0.196 RESID 75 (K): -2.544 -0.235 ----- -3.401 -5.775 -0.222 RESID 76 (M): 4.392 -0.554 ----- -2.881 -4.617 0.454 RESID 77 (K): 1.052 -0.285 ----- -1.850 -4.994 0.004 RESID 78 (D): 5.005 -0.587 ----- -2.765 -1.531 0.513 RESID 79 (T): -0.201 -0.016 ----- -5.054 -2.521 -0.041 RESID 80 (D): 2.606 -0.516 ----- -3.392 -6.141 0.276 RESID 81 (S): -1.148 -0.072 ----- -2.963 -2.670 -0.275 RESID 82 (E): 1.170 -0.336 ----- -2.192 0.540 0.098 RESID 83 (E): 1.084 -0.260 ----- -1.911 0.977 -0.610 RESID 84 (E): -1.363 -0.513 ----- -2.168 -3.675 0.201 RESID 85 (I): 3.357 -0.344 ----- -1.828 -3.041 0.543 RESID 86 (R): 0.785 -0.259 ----- -2.854 -2.924 0.412 RESID 87 (E): -0.801 -0.315 ----- -2.187 -3.471 -0.206 RESID 88 (A): -1.321 -0.263 ----- -2.309 -3.371 -0.408 RESID 89 (F): 1.019 -1.238 ----- 0.368 -2.804 0.425 RESID 90 (R): -2.407 0.140 ----- -0.960 -2.638 0.308 RESID 91 (V): 0.469 -0.611 ----- -1.743 -4.128 -0.381 RESID 92 (F): -2.283 -0.396 ----- -1.624 -1.756 -1.203 RESID 93 (D): -3.622 -0.163 ----- -5.326 -4.807 0.502 RESID 94 (K): -0.250 -0.253 ----- -1.724 -2.891 -0.872 RESID 95 (D): -4.121 -0.077 ----- -3.911 -4.202 -0.122 RESID 96 (G): 2.906 ----- ----- -2.039 ----- -0.893 RESID 97 (N): 1.196 -0.322 ----- -2.986 -4.034 0.049 RESID 98 (G): 5.674 ----- ----- -3.045 ----- 2.518 RESID 99 (Y): -3.308 0.031 ----- -2.825 0.139 0.094 RESID 100 (I): 0.143 0.011 ----- -2.315 -0.658 0.854 RESID 101 (S): 1.297 0.382 ----- -5.629 -0.497 0.131 RESID 102 (A): -2.309 -0.346 ----- -1.730 -3.422 0.241 RESID 103 (A): -1.355 -0.349 ----- -1.676 -3.567 -0.233 RESID 104 (E): -0.183 -0.237 ----- -2.301 -3.461 -0.005 RESID 105 (L): 1.056 -0.287 ----- -2.015 -2.983 -0.155 RESID 106 (R): -0.917 -0.149 ----- -3.105 0.924 1.041 RESID 107 (H): -0.276 -0.511 ----- -2.477 -2.611 -0.434 RESID 108 (V): -1.617 -0.112 ----- -2.318 -2.218 -0.682 RESID 109 (M): -3.387 0.150 ----- -5.528 -2.769 -0.180 RESID 110 (T): 3.172 -0.192 ----- -1.234 -2.347 0.225 RESID 111 (N): 4.257 -0.335 ----- -2.297 -3.416 0.672 RESID 112 (L): 0.696 -0.071 ----- -3.453 -3.024 -0.246 RESID 113 (G): 2.196 ----- ----- -2.083 ----- -0.387 RESID 114 (E): -1.630 -0.220 ----- -3.184 -5.553 -0.539 RESID 115 (K): 2.971 -0.207 ----- -2.666 -3.069 0.201 RESID 116 (L): -0.780 -0.137 ----- -2.915 -2.296 -0.353 RESID 117 (T): -4.116 -0.038 ----- -3.572 -2.321 0.190 RESID 118 (D): 1.088 -0.401 ----- -2.252 -4.009 0.142 RESID 119 (E): 1.830 -0.550 ----- -0.129 -3.484 -0.017 RESID 120 (E): 2.226 -0.335 ----- -1.444 -3.947 -0.924 RESID 121 (V): 7.416 -0.721 ----- 0.170 -3.359 0.587 RESID 122 (D): 0.029 -0.324 ----- -1.336 -1.786 -0.594 RESID 123 (E): 6.612 -0.600 ----- 0.160 -4.854 0.018 RESID 124 (M): -0.472 -0.538 ----- -1.428 -4.608 -0.230 RESID 125 (I): -1.044 -0.501 ----- -4.269 -5.068 0.282 RESID 126 (R): -0.950 -0.136 ----- -2.750 -0.290 -0.603 RESID 127 (E): 1.714 -0.286 ----- -2.136 -3.160 -0.606 RESID 128 (A): -2.335 0.116 ----- -3.734 -1.225 -0.333 RESID 129 (D): -1.221 -0.218 ----- -4.604 -3.017 -0.500 RESID 130 (I): 1.089 -0.318 ----- -1.920 -2.012 -1.142 RESID 131 (D): -2.737 -0.346 ----- -3.269 -4.826 0.307 RESID 132 (G): -0.012 ----- ----- -0.488 ----- -0.204 RESID 133 (D): 0.019 -0.228 ----- -4.419 -4.276 -0.517 RESID 134 (G): 3.667 ----- ----- -1.856 ----- 1.956 RESID 135 (Q): -2.923 0.272 ----- -3.492 -0.743 0.347 RESID 136 (V): 0.206 0.328 ----- -2.796 -2.142 0.605 RESID 137 (N): 4.297 0.124 ----- -4.015 -5.110 0.238 RESID 138 (Y): -1.731 -0.686 ----- -2.817 -0.079 -0.979 RESID 139 (E): -0.016 -0.221 ----- -1.915 -2.290 -1.057 RESID 140 (E): 0.391 -0.380 ----- -2.316 -3.409 0.200 RESID 141 (F): 4.248 -0.590 ----- -1.219 -1.681 0.900 RESID 142 (V): -0.024 -0.791 ----- -1.400 -2.836 0.450 RESID 143 (Q): 1.869 -0.472 ----- -1.794 -3.433 0.045 RESID 144 (M): 2.715 -0.466 ----- -0.081 -3.794 -0.097 RESID 145 (M): -1.769 -0.483 ----- -4.122 -3.338 0.138 RESID 146 (T): -4.025 -0.196 ----- -2.321 -1.195 0.280 RESID 147 (A): -0.206 0.271 ----- -3.983 -2.021 -1.271 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 143 Average Difference: 0.025 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 154 Average Difference: 0.219 +/- 0.321 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: 2.666 ppm Count: 143 Average Difference: 2.325 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 3.294 ppm Count: 132 Average Difference: 2.857 +/- 1.646 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 143 Average Difference: -0.026 +/- 0.616 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 120.965 -2.845 RESID 3 (Q): HA 4.688 4.688 4.341 0.347 RESID 3 (Q): CA 53.500 53.500 55.710 -2.210 RESID 3 (Q): CB 29.475 29.475 29.492 -0.017 RESID 3 (Q): H 8.134 8.134 8.443 -0.309 RESID 4 (L): N 121.407 121.407 120.964 0.443 RESID 4 (L): HA 4.460 4.460 4.569 -0.109 RESID 4 (L): CA 51.650 51.650 53.605 -1.956 RESID 4 (L): CB 40.715 40.715 42.273 -1.558 RESID 4 (L): H 8.202 8.202 8.242 -0.040 RESID 5 (T): N 112.733 112.733 110.030 2.703 RESID 5 (T): HA 4.265 4.265 4.488 -0.223 RESID 5 (T): CA 59.433 59.433 60.222 -0.789 RESID 5 (T): CB 67.475 67.475 69.957 -2.482 RESID 5 (T): H 8.691 8.691 7.765 0.926 RESID 6 (E): N 119.971 119.971 119.993 -0.022 RESID 6 (E): HA 3.854 3.854 3.917 -0.063 RESID 6 (E): CA 56.756 56.756 59.567 -2.811 RESID 6 (E): CB 26.508 26.508 29.293 -2.785 RESID 6 (E): H 8.953 8.953 8.846 0.107 RESID 7 (E): N 119.133 119.133 118.300 0.833 RESID 7 (E): HA 3.898 3.898 3.954 -0.056 RESID 7 (E): CA 56.756 56.756 58.866 -2.110 RESID 7 (E): CB 26.279 26.279 28.786 -2.507 RESID 7 (E): H 8.653 8.653 8.269 0.384 RESID 8 (Q): N 120.207 120.207 119.512 0.695 RESID 8 (Q): HA 3.957 3.957 4.142 -0.185 RESID 8 (Q): CA 57.099 57.099 58.511 -1.412 RESID 8 (Q): CB 26.737 26.737 28.451 -1.714 RESID 8 (Q): H 7.645 7.645 7.793 -0.148 RESID 9 (I): N 118.171 118.171 120.103 -1.932 RESID 9 (I): HA 3.354 3.354 3.155 0.199 RESID 9 (I): CA 62.714 62.714 64.562 -1.848 RESID 9 (I): CB 35.216 35.216 37.747 -2.531 RESID 9 (I): H 8.153 8.153 7.199 0.954 RESID 10 (A): N 120.124 120.124 120.809 -0.685 RESID 10 (A): HA 3.966 3.966 4.258 -0.292 RESID 10 (A): CA 52.746 52.746 54.785 -2.039 RESID 10 (A): CB 15.165 15.165 19.002 -3.837 RESID 10 (A): H 7.835 7.835 8.303 -0.468 RESID 11 (E): N 119.983 119.983 116.431 3.552 RESID 11 (E): HA 3.904 3.904 5.071 -1.167 RESID 11 (E): CA 56.560 56.560 56.939 -0.379 RESID 11 (E): CB 27.425 27.425 31.264 -3.839 RESID 11 (E): H 7.706 7.706 7.886 -0.180 RESID 12 (F): N 119.907 119.907 119.586 0.321 RESID 12 (F): HA 4.726 4.726 4.540 0.186 RESID 12 (F): CA 55.839 55.839 58.773 -2.934 RESID 12 (F): CB 33.955 33.955 38.810 -4.855 RESID 12 (F): H 8.728 8.728 8.757 -0.029 RESID 13 (K): N 121.208 121.208 119.496 1.712 RESID 13 (K): HA 3.904 3.904 3.745 0.159 RESID 13 (K): CA 57.290 57.290 58.718 -1.428 RESID 13 (K): CB 30.174 30.174 32.925 -2.751 RESID 13 (K): H 9.161 9.161 8.353 0.808 RESID 14 (E): N 120.226 120.226 120.228 -0.002 RESID 14 (E): HA 3.953 3.953 4.232 -0.279 RESID 14 (E): CA 56.460 56.460 58.599 -2.139 RESID 14 (E): CB 26.623 26.623 29.229 -2.606 RESID 14 (E): H 7.980 7.980 8.046 -0.066 RESID 15 (A): N 120.572 120.572 122.078 -1.506 RESID 15 (A): HA 4.170 4.170 4.056 0.114 RESID 15 (A): CA 52.750 52.750 54.704 -1.954 RESID 15 (A): CB 16.425 16.425 18.222 -1.797 RESID 15 (A): H 7.563 7.563 8.506 -0.943 RESID 16 (F): N 117.784 117.784 116.078 1.706 RESID 16 (F): HA 3.904 3.904 4.312 -0.408 RESID 16 (F): CA 59.540 59.540 59.885 -0.345 RESID 16 (F): CB 36.820 36.820 40.194 -3.374 RESID 16 (F): H 8.453 8.453 7.450 1.003 RESID 17 (S): N 110.774 110.774 115.388 -4.614 RESID 17 (S): HA 4.086 4.086 4.595 -0.509 RESID 17 (S): CA 58.560 58.560 59.800 -1.240 RESID 17 (S): CB 60.651 60.651 63.725 -3.074 RESID 17 (S): H 8.351 8.351 7.886 0.465 RESID 18 (L): N 120.947 120.947 120.649 0.298 RESID 18 (L): HA 3.614 3.614 4.014 -0.400 RESID 18 (L): CA 55.839 55.839 58.072 -2.233 RESID 18 (L): CB 39.111 39.111 42.569 -3.458 RESID 18 (L): H 7.278 7.278 8.395 -1.117 RESID 19 (F): N 114.458 114.458 112.851 1.607 RESID 19 (F): HA 3.904 3.904 4.532 -0.628 RESID 19 (F): CA 56.870 56.870 57.508 -0.638 RESID 19 (F): CB 33.841 33.841 41.793 -7.952 RESID 19 (F): H 7.304 7.304 7.481 -0.177 RESID 20 (D): N 122.233 122.233 121.309 0.924 RESID 20 (D): HA 4.874 4.874 4.454 0.420 RESID 20 (D): CA 50.454 50.454 52.948 -2.494 RESID 20 (D): CB 37.622 37.622 37.922 -0.300 RESID 20 (D): H 7.233 7.233 7.963 -0.730 RESID 21 (K): N 123.433 123.433 119.237 4.196 RESID 21 (K): HA 3.771 3.771 4.185 -0.414 RESID 21 (K): CA 56.025 56.025 56.984 -0.959 RESID 21 (K): CB 29.601 29.601 32.313 -2.712 RESID 21 (K): H 8.007 8.007 7.965 0.042 RESID 22 (D): N 116.890 116.890 120.167 -3.277 RESID 22 (D): HA 4.400 4.400 4.489 -0.089 RESID 22 (D): CA 50.683 50.683 55.055 -4.372 RESID 22 (D): CB 37.049 37.049 41.063 -4.014 RESID 22 (D): H 8.641 8.641 8.208 0.433 RESID 23 (G): N 110.068 110.068 106.789 3.279 RESID 23 (G): CA 43.745 43.745 45.254 -1.508 RESID 23 (G): H 7.938 7.938 8.297 -0.359 RESID 24 (D): N 120.219 120.219 119.146 1.073 RESID 24 (D): HA 4.367 4.367 4.691 -0.324 RESID 24 (D): CA 51.040 51.040 53.548 -2.508 RESID 24 (D): CB 37.438 37.438 41.132 -3.693 RESID 24 (D): H 8.723 8.723 8.218 0.505 RESID 25 (G): N 111.889 111.889 109.334 2.555 RESID 25 (G): CA 42.680 42.680 45.569 -2.889 RESID 25 (G): H 10.132 10.132 8.453 1.679 RESID 26 (T): N 109.844 109.844 116.392 -6.548 RESID 26 (T): HA 5.386 5.386 4.286 1.100 RESID 26 (T): CA 56.950 56.950 60.325 -3.375 RESID 26 (T): CB 70.234 70.234 71.528 -1.294 RESID 26 (T): H 7.507 7.507 7.738 -0.231 RESID 27 (I): N 110.289 110.289 116.316 -6.027 RESID 27 (I): HA 3.891 3.891 4.271 -0.380 RESID 27 (I): CA 58.360 58.360 60.545 -2.185 RESID 27 (I): CB 35.559 35.559 38.200 -2.641 RESID 27 (I): H 8.191 8.191 8.073 0.118 RESID 28 (T): N 110.507 110.507 114.709 -4.202 RESID 28 (T): HA 4.895 4.895 4.613 0.282 RESID 28 (T): CA 57.787 57.787 61.820 -4.033 RESID 28 (T): CB 68.099 68.099 69.959 -1.859 RESID 28 (T): H 8.265 8.265 8.514 -0.249 RESID 29 (T): N 112.331 112.331 114.339 -2.008 RESID 29 (T): HA 3.941 3.941 4.134 -0.193 RESID 29 (T): CA 63.840 63.840 65.136 -1.296 RESID 29 (T): CB 65.807 65.807 68.808 -3.001 RESID 29 (T): H 8.225 8.225 8.302 -0.077 RESID 30 (K): N 118.985 118.985 121.422 -2.437 RESID 30 (K): HA 3.965 3.965 4.043 -0.078 RESID 30 (K): CA 55.839 55.839 58.712 -2.873 RESID 30 (K): CB 29.372 29.372 32.000 -2.628 RESID 30 (K): H 7.559 7.559 8.590 -1.031 RESID 31 (E): N 117.233 117.233 114.801 2.432 RESID 31 (E): HA 3.965 3.965 4.120 -0.155 RESID 31 (E): CA 57.140 57.140 56.389 0.751 RESID 31 (E): CB 26.393 26.393 30.201 -3.808 RESID 31 (E): H 7.431 7.431 7.751 -0.320 RESID 32 (L): N 120.701 120.701 122.780 -2.079 RESID 32 (L): HA 3.880 3.880 3.862 0.018 RESID 32 (L): CA 55.520 55.520 58.230 -2.710 RESID 32 (L): CB 39.226 39.226 41.734 -2.508 RESID 32 (L): H 7.270 7.270 7.778 -0.508 RESID 33 (G): N 105.217 105.217 104.274 0.943 RESID 33 (G): CA 45.642 45.642 47.772 -2.130 RESID 33 (G): H 8.737 8.737 8.158 0.579 RESID 34 (T): N 118.196 118.196 118.408 -0.212 RESID 34 (T): HA 3.916 3.916 4.055 -0.139 RESID 34 (T): CA 63.859 63.859 66.591 -2.732 RESID 34 (T): CB 65.807 65.807 68.347 -2.540 RESID 34 (T): H 7.446 7.446 7.363 0.083 RESID 35 (V): N 122.546 122.546 121.170 1.376 RESID 35 (V): HA 3.373 3.373 3.883 -0.510 RESID 35 (V): CA 64.088 64.088 65.298 -1.210 RESID 35 (V): CB 28.799 28.799 30.959 -2.160 RESID 35 (V): H 7.889 7.889 7.399 0.490 RESID 36 (M): N 118.307 118.307 118.376 -0.069 RESID 36 (M): HA 3.880 3.880 4.422 -0.542 RESID 36 (M): CA 56.870 56.870 59.139 -2.269 RESID 36 (M): CB 26.279 26.279 32.975 -6.696 RESID 36 (M): H 8.386 8.386 8.122 0.264 RESID 37 (R): N 119.233 119.233 118.842 0.391 RESID 37 (R): HA 3.904 3.904 4.462 -0.558 RESID 37 (R): CA 56.170 56.170 58.830 -2.660 RESID 37 (R): CB 27.310 27.310 30.312 -3.002 RESID 37 (R): H 8.451 8.451 8.296 0.155 RESID 38 (S): N 118.720 118.720 116.948 1.772 RESID 38 (S): HA 4.176 4.176 4.334 -0.158 RESID 38 (S): CA 59.250 59.250 61.340 -2.090 RESID 38 (S): CB 67.411 67.411 63.001 4.410 RESID 38 (S): H 8.040 8.040 8.281 -0.241 RESID 39 (L): N 120.896 120.896 119.516 1.380 RESID 39 (L): HA 4.460 4.460 4.540 -0.080 RESID 39 (L): CA 51.330 51.330 55.310 -3.980 RESID 39 (L): CB 40.257 40.257 42.741 -2.484 RESID 39 (L): H 7.263 7.263 7.431 -0.168 RESID 40 (G): N 106.917 106.917 106.777 0.140 RESID 40 (G): CA 42.880 42.880 44.642 -1.762 RESID 40 (G): H 7.841 7.841 7.949 -0.108 RESID 41 (Q): N 117.171 117.171 120.264 -3.093 RESID 41 (Q): HA 4.243 4.243 4.286 -0.043 RESID 41 (Q): CA 52.631 52.631 55.668 -3.037 RESID 41 (Q): CB 30.747 30.747 29.793 0.954 RESID 41 (Q): H 7.687 7.687 7.683 0.004 RESID 42 (N): N 116.423 116.423 120.668 -4.245 RESID 42 (N): HA 5.016 5.016 5.061 -0.045 RESID 42 (N): CA 48.640 48.640 50.361 -1.721 RESID 42 (N): CB 36.591 36.591 39.003 -2.412 RESID 42 (N): H 8.601 8.601 8.735 -0.134 RESID 44 (T): N 113.033 113.033 114.804 -1.771 RESID 44 (T): HA 4.279 4.279 4.535 -0.256 RESID 44 (T): CA 57.640 57.640 61.091 -3.451 RESID 44 (T): CB 68.328 68.328 71.104 -2.776 RESID 44 (T): H 8.711 8.711 8.260 0.451 RESID 45 (E): N 120.233 120.233 121.726 -1.493 RESID 45 (E): HA 3.892 3.892 4.209 -0.317 RESID 45 (E): CA 56.756 56.756 58.646 -1.890 RESID 45 (E): CB 26.393 26.393 29.502 -3.109 RESID 45 (E): H 8.781 8.781 8.908 -0.127 RESID 46 (A): N 120.833 120.833 122.535 -1.702 RESID 46 (A): HA 3.868 3.868 4.453 -0.585 RESID 46 (A): CA 52.310 52.310 54.744 -2.434 RESID 46 (A): CB 15.394 15.394 18.506 -3.112 RESID 46 (A): H 8.251 8.251 8.150 0.101 RESID 47 (E): N 118.672 118.672 118.738 -0.066 RESID 47 (E): HA 3.965 3.965 4.165 -0.200 RESID 47 (E): CA 56.641 56.641 58.646 -2.005 RESID 47 (E): CB 26.623 26.623 29.269 -2.646 RESID 47 (E): H 7.668 7.668 8.593 -0.925 RESID 48 (L): N 119.645 119.645 119.590 0.055 RESID 48 (L): HA 3.892 3.892 4.101 -0.209 RESID 48 (L): CA 55.610 55.610 58.034 -2.424 RESID 48 (L): CB 39.340 39.340 41.531 -2.191 RESID 48 (L): H 8.244 8.244 7.643 0.601 RESID 49 (Q): N 117.446 117.446 117.298 0.148 RESID 49 (Q): HA 3.892 3.892 4.177 -0.285 RESID 49 (Q): CA 56.756 56.756 58.156 -1.400 RESID 49 (Q): CB 26.508 26.508 28.557 -2.049 RESID 49 (Q): H 7.980 7.980 7.739 0.241 RESID 50 (D): N 118.733 118.733 121.496 -2.763 RESID 50 (D): HA 4.267 4.267 4.484 -0.217 RESID 50 (D): CA 54.700 54.700 57.077 -2.377 RESID 50 (D): CB 37.622 37.622 40.928 -3.306 RESID 50 (D): H 7.761 7.761 7.738 0.023 RESID 51 (M): N 118.996 118.996 117.985 1.011 RESID 51 (M): HA 3.892 3.892 4.422 -0.530 RESID 51 (M): CA 56.560 56.560 56.898 -0.338 RESID 51 (M): CB 29.601 29.601 32.640 -3.039 RESID 51 (M): H 7.900 7.900 7.851 0.049 RESID 52 (I): N 118.833 118.833 119.731 -0.898 RESID 52 (I): HA 3.348 3.348 3.820 -0.472 RESID 52 (I): CA 62.484 62.484 63.005 -0.521 RESID 52 (I): CB 35.330 35.330 36.401 -1.071 RESID 52 (I): H 8.261 8.261 7.781 0.480 RESID 53 (N): N 117.296 117.296 116.308 0.988 RESID 53 (N): HA 4.243 4.243 4.512 -0.269 RESID 53 (N): CA 53.090 53.090 55.455 -2.365 RESID 53 (N): CB 35.330 35.330 39.529 -4.199 RESID 53 (N): H 8.186 8.186 7.888 0.298 RESID 54 (E): N 117.133 117.133 118.615 -1.482 RESID 54 (E): HA 3.965 3.965 4.273 -0.308 RESID 54 (E): CA 56.412 56.412 58.092 -1.680 RESID 54 (E): CB 26.508 26.508 30.624 -4.116 RESID 54 (E): H 7.501 7.501 7.674 -0.173 RESID 55 (V): N 112.928 112.928 119.121 -6.193 RESID 55 (V): HA 4.194 4.194 3.987 0.207 RESID 55 (V): CA 59.505 59.505 65.674 -6.169 RESID 55 (V): CB 30.174 30.174 32.472 -2.298 RESID 55 (V): H 7.575 7.575 8.327 -0.752 RESID 56 (D): N 121.771 121.771 119.757 2.014 RESID 56 (D): HA 4.388 4.388 4.502 -0.114 RESID 56 (D): CA 50.990 50.990 54.357 -3.367 RESID 56 (D): CB 36.820 36.820 39.335 -2.515 RESID 56 (D): H 8.401 8.401 7.841 0.560 RESID 57 (A): N 124.771 124.771 121.336 3.435 RESID 57 (A): HA 4.001 4.001 4.303 -0.302 RESID 57 (A): CA 52.402 52.402 53.373 -0.971 RESID 57 (A): CB 15.280 15.280 19.241 -3.961 RESID 57 (A): H 8.097 8.097 8.147 -0.050 RESID 58 (D): N 114.518 114.518 119.730 -5.212 RESID 58 (D): HA 4.400 4.400 4.618 -0.218 RESID 58 (D): CA 50.798 50.798 54.378 -3.580 RESID 58 (D): CB 36.934 36.934 41.551 -4.617 RESID 58 (D): H 8.376 8.376 7.925 0.451 RESID 59 (G): N 108.798 108.798 107.472 1.326 RESID 59 (G): CA 44.490 44.490 45.506 -1.016 RESID 59 (G): H 7.827 7.827 8.692 -0.865 RESID 60 (N): N 119.696 119.696 117.917 1.779 RESID 60 (N): HA 4.688 4.688 4.715 -0.027 RESID 60 (N): CA 51.943 51.943 52.392 -0.449 RESID 60 (N): CB 38.424 38.424 39.349 -0.925 RESID 60 (N): H 9.253 9.253 8.294 0.959 RESID 61 (G): N 110.108 110.108 109.266 0.842 RESID 61 (G): CA 42.870 42.870 46.130 -3.260 RESID 61 (G): H 10.004 10.004 8.145 1.859 RESID 62 (T): N 110.533 110.533 111.161 -0.628 RESID 62 (T): HA 4.629 4.629 5.317 -0.688 RESID 62 (T): CA 59.162 59.162 60.204 -1.042 RESID 62 (T): CB 67.526 67.526 72.979 -5.453 RESID 62 (T): H 7.481 7.481 7.438 0.043 RESID 63 (I): N 118.533 118.533 124.090 -5.557 RESID 63 (I): HA 3.783 3.783 4.384 -0.601 RESID 63 (I): CA 60.537 60.537 60.220 0.317 RESID 63 (I): CB 36.018 36.018 41.045 -5.027 RESID 63 (I): H 8.820 8.820 8.637 0.183 RESID 64 (D): N 122.928 122.928 127.587 -4.659 RESID 64 (D): HA 4.327 4.327 4.556 -0.229 RESID 64 (D): CA 51.027 51.027 54.872 -3.845 RESID 64 (D): CB 37.278 37.278 41.405 -4.127 RESID 64 (D): H 8.380 8.380 8.531 -0.151 RESID 65 (F): N 118.559 118.559 117.083 1.476 RESID 65 (F): HA 3.880 3.880 4.863 -0.983 RESID 65 (F): CA 56.870 56.870 59.384 -2.514 RESID 65 (F): CB 33.497 33.497 36.926 -3.429 RESID 65 (F): H 8.559 8.559 8.412 0.147 RESID 67 (E): N 117.546 117.546 114.426 3.120 RESID 67 (E): HA 3.904 3.904 4.376 -0.472 RESID 67 (E): CA 56.870 56.870 55.955 0.915 RESID 67 (E): CB 26.623 26.623 29.635 -3.012 RESID 67 (E): H 7.995 7.995 8.218 -0.223 RESID 68 (F): N 122.032 122.032 122.029 0.003 RESID 68 (F): HA 3.904 3.904 4.353 -0.449 RESID 68 (F): CA 59.047 59.047 61.649 -2.602 RESID 68 (F): CB 36.934 36.934 39.953 -3.019 RESID 68 (F): H 8.377 8.377 7.825 0.552 RESID 69 (L): N 118.488 118.488 118.860 -0.372 RESID 69 (L): HA 3.179 3.179 3.733 -0.554 RESID 69 (L): CA 55.158 55.158 58.627 -3.469 RESID 69 (L): CB 38.195 38.195 41.569 -3.374 RESID 69 (L): H 8.393 8.393 8.520 -0.127 RESID 70 (T): N 115.208 115.208 112.893 2.315 RESID 70 (T): HA 3.638 3.638 3.843 -0.205 RESID 70 (T): CA 63.630 63.630 66.434 -2.804 RESID 70 (T): CB 65.578 65.578 68.549 -2.971 RESID 70 (T): H 7.658 7.658 8.229 -0.571 RESID 71 (M): N 121.221 121.221 119.219 2.002 RESID 71 (M): HA 3.892 3.892 4.358 -0.466 RESID 71 (M): CA 56.303 56.303 58.044 -1.740 RESID 71 (M): CB 29.831 29.831 32.413 -2.582 RESID 71 (M): H 7.653 7.653 7.638 0.015 RESID 72 (M): N 117.459 117.459 118.100 -0.641 RESID 72 (M): HA 3.892 3.892 4.311 -0.419 RESID 72 (M): CA 53.777 53.777 55.841 -2.064 RESID 72 (M): CB 29.029 29.029 31.834 -2.805 RESID 72 (M): H 7.956 7.956 7.680 0.276 RESID 73 (A): N 120.856 120.856 122.074 -1.218 RESID 73 (A): HA 3.868 3.868 4.102 -0.234 RESID 73 (A): CA 52.402 52.402 54.617 -2.215 RESID 73 (A): CB 15.280 15.280 18.872 -3.592 RESID 73 (A): H 8.230 8.230 8.218 0.012 RESID 74 (R): N 116.530 116.530 116.489 0.041 RESID 74 (R): HA 3.892 3.892 4.303 -0.411 RESID 74 (R): CA 56.297 56.297 57.977 -1.681 RESID 74 (R): CB 27.997 27.997 30.210 -2.213 RESID 74 (R): H 7.409 7.409 7.853 -0.444 RESID 75 (K): N 118.008 118.008 119.309 -1.301 RESID 75 (K): HA 3.965 3.965 4.231 -0.266 RESID 75 (K): CA 55.495 55.495 58.451 -2.956 RESID 75 (K): CB 26.279 26.279 31.547 -5.268 RESID 75 (K): H 7.657 7.657 7.809 -0.152 RESID 76 (M): N 117.646 117.646 113.995 3.651 RESID 76 (M): HA 4.146 4.146 4.660 -0.514 RESID 76 (M): CA 53.947 53.947 56.933 -2.986 RESID 76 (M): CB 29.487 29.487 34.456 -4.969 RESID 76 (M): H 7.883 7.883 7.341 0.542 RESID 77 (K): N 120.334 120.334 118.458 1.876 RESID 77 (K): HA 3.941 3.941 4.170 -0.229 RESID 77 (K): CA 56.526 56.526 58.169 -1.643 RESID 77 (K): CB 27.425 27.425 32.904 -5.479 RESID 77 (K): H 7.658 7.658 7.701 -0.043 RESID 78 (D): N 121.733 121.733 116.151 5.582 RESID 78 (D): HA 4.194 4.194 4.717 -0.523 RESID 78 (D): CA 52.516 52.516 55.637 -3.121 RESID 78 (D): CB 40.028 40.028 41.640 -1.612 RESID 78 (D): H 8.212 8.212 7.597 0.615 RESID 79 (T): N 114.651 114.651 116.705 -2.054 RESID 79 (T): HA 4.170 4.170 4.182 -0.012 RESID 79 (T): CA 59.391 59.391 62.063 -2.672 RESID 79 (T): CB 67.067 67.067 67.313 -0.246 RESID 79 (T): H 8.048 8.048 8.100 -0.052 RESID 80 (D): N 122.484 122.484 121.257 1.227 RESID 80 (D): HA 4.363 4.363 4.314 0.049 RESID 80 (D): CA 50.850 50.850 55.452 -4.602 RESID 80 (D): CB 36.705 36.705 41.301 -4.596 RESID 80 (D): H 8.432 8.432 8.176 0.256 RESID 81 (S): N 117.135 117.135 118.036 -0.901 RESID 81 (S): HA 4.267 4.267 4.566 -0.299 RESID 81 (S): CA 56.870 56.870 60.338 -3.468 RESID 81 (S): CB 60.884 60.884 63.850 -2.966 RESID 81 (S): H 8.403 8.403 8.615 -0.212 RESID 82 (E): N 121.723 121.723 121.179 0.544 RESID 82 (E): HA 3.883 3.883 4.307 -0.424 RESID 82 (E): CA 56.707 56.707 58.530 -1.823 RESID 82 (E): CB 29.831 29.831 29.442 0.389 RESID 82 (E): H 8.443 8.443 8.274 0.169 RESID 83 (E): N 119.259 119.259 118.478 0.781 RESID 83 (E): HA 3.883 3.883 4.155 -0.272 RESID 83 (E): CA 56.606 56.606 58.533 -1.927 RESID 83 (E): CB 29.364 29.364 29.264 0.100 RESID 83 (E): H 8.118 8.118 8.715 -0.597 RESID 84 (E): N 118.060 118.060 118.445 -0.385 RESID 84 (E): HA 3.871 3.871 4.536 -0.665 RESID 84 (E): CA 56.606 56.606 58.715 -2.109 RESID 84 (E): CB 25.817 25.817 29.502 -3.685 RESID 84 (E): H 8.212 8.212 7.888 0.324 RESID 85 (I): N 120.736 120.736 118.170 2.566 RESID 85 (I): HA 3.678 3.678 4.007 -0.329 RESID 85 (I): CA 62.484 62.484 64.578 -2.094 RESID 85 (I): CB 35.445 35.445 38.416 -2.971 RESID 85 (I): H 7.964 7.964 7.400 0.564 RESID 86 (R): N 121.452 121.452 119.385 2.067 RESID 86 (R): HA 3.989 3.989 4.427 -0.438 RESID 86 (R): CA 56.985 56.985 59.003 -2.018 RESID 86 (R): CB 26.856 26.856 29.908 -3.052 RESID 86 (R): H 8.351 8.351 8.170 0.181 RESID 87 (E): N 118.288 118.288 119.172 -0.884 RESID 87 (E): HA 3.861 3.861 4.224 -0.363 RESID 87 (E): CA 56.606 56.606 58.643 -2.037 RESID 87 (E): CB 25.817 25.817 29.081 -3.264 RESID 87 (E): H 8.238 8.238 8.472 -0.234 RESID 88 (A): N 120.408 120.408 121.852 -1.444 RESID 88 (A): HA 4.013 4.013 4.007 0.006 RESID 88 (A): CA 52.263 52.263 54.556 -2.293 RESID 88 (A): CB 15.080 15.080 18.185 -3.105 RESID 88 (A): H 7.960 7.960 7.932 0.028 RESID 89 (F): N 118.123 118.123 115.910 2.213 RESID 89 (F): HA 3.058 3.058 4.126 -1.068 RESID 89 (F): CA 59.703 59.703 59.063 0.640 RESID 89 (F): CB 36.774 36.774 39.334 -2.560 RESID 89 (F): H 8.498 8.498 7.451 1.047 RESID 90 (R): N 116.002 116.002 118.018 -2.016 RESID 90 (R): HA 3.892 3.892 3.731 0.161 RESID 90 (R): CA 56.168 56.168 56.669 -0.501 RESID 90 (R): CB 27.654 27.654 30.228 -2.574 RESID 90 (R): H 7.860 7.860 7.512 0.348 RESID 91 (V): N 118.008 118.008 118.890 -0.882 RESID 91 (V): HA 3.243 3.243 3.766 -0.523 RESID 91 (V): CA 63.357 63.357 65.697 -2.340 RESID 91 (V): CB 28.444 28.444 32.592 -4.148 RESID 91 (V): H 7.300 7.300 7.701 -0.401 RESID 92 (F): N 113.024 113.024 115.316 -2.292 RESID 92 (F): HA 3.967 3.967 4.366 -0.399 RESID 92 (F): CA 57.558 57.558 57.774 -0.216 RESID 92 (F): CB 38.838 38.838 40.576 -1.738 RESID 92 (F): H 6.805 6.805 7.794 -0.989 RESID 93 (D): N 116.393 116.393 119.848 -3.455 RESID 93 (D): HA 4.496 4.496 4.536 -0.040 RESID 93 (D): CA 49.525 49.525 55.408 -5.883 RESID 93 (D): CB 35.788 35.788 40.521 -4.733 RESID 93 (D): H 8.018 8.018 7.775 0.243 RESID 94 (K): N 125.158 125.158 125.091 0.067 RESID 94 (K): HA 3.892 3.892 4.198 -0.306 RESID 94 (K): CA 56.183 56.183 57.926 -1.743 RESID 94 (K): CB 29.945 29.945 32.747 -2.802 RESID 94 (K): H 7.721 7.721 8.183 -0.462 RESID 95 (D): N 113.893 113.893 117.963 -4.070 RESID 95 (D): HA 4.415 4.415 4.475 -0.060 RESID 95 (D): CA 50.683 50.683 54.727 -4.044 RESID 95 (D): CB 36.774 36.774 41.093 -4.319 RESID 95 (D): H 8.156 8.156 8.469 -0.313 RESID 96 (G): N 108.799 108.799 106.810 1.989 RESID 96 (G): CA 44.344 44.344 46.229 -1.885 RESID 96 (G): H 7.717 7.717 8.416 -0.699 RESID 97 (N): N 119.381 119.381 118.549 0.832 RESID 97 (N): HA 4.500 4.500 4.776 -0.276 RESID 97 (N): CA 49.916 49.916 53.080 -3.164 RESID 97 (N): CB 35.183 35.183 39.269 -4.086 RESID 97 (N): H 8.312 8.312 8.248 0.064 RESID 98 (G): N 112.330 112.330 107.608 4.722 RESID 98 (G): CA 42.434 42.434 45.498 -3.064 RESID 98 (G): H 10.555 10.555 8.099 2.456 RESID 99 (Y): N 116.075 116.075 119.327 -3.252 RESID 99 (Y): HA 4.871 4.871 4.806 0.065 RESID 99 (Y): CA 53.582 53.582 56.166 -2.584 RESID 99 (Y): CB 39.981 39.981 39.481 0.500 RESID 99 (Y): H 7.650 7.650 7.569 0.081 RESID 100 (I): N 126.834 126.834 125.943 0.891 RESID 100 (I): HA 4.493 4.493 4.363 0.130 RESID 100 (I): CA 58.616 58.616 61.644 -3.028 RESID 100 (I): CB 35.903 35.903 36.831 -0.928 RESID 100 (I): H 10.037 10.037 8.802 1.235 RESID 101 (S): N 123.486 123.486 122.917 0.569 RESID 101 (S): HA 4.738 4.738 4.598 0.140 RESID 101 (S): CA 52.897 52.897 57.033 -4.136 RESID 101 (S): CB 64.134 64.134 64.875 -0.741 RESID 101 (S): H 8.904 8.904 9.225 -0.321 RESID 102 (A): N 122.796 122.796 123.604 -0.808 RESID 102 (A): HA 3.747 3.747 4.019 -0.272 RESID 102 (A): CA 53.093 53.093 54.993 -1.901 RESID 102 (A): CB 15.114 15.114 18.393 -3.279 RESID 102 (A): H 9.246 9.246 8.851 0.395 RESID 103 (A): N 118.362 118.362 118.778 -0.416 RESID 103 (A): HA 3.861 3.861 4.106 -0.245 RESID 103 (A): CA 52.409 52.409 53.694 -1.285 RESID 103 (A): CB 15.456 15.456 18.663 -3.207 RESID 103 (A): H 8.214 8.214 8.298 -0.084 RESID 104 (E): N 120.187 120.187 120.448 -0.261 RESID 104 (E): HA 3.904 3.904 4.073 -0.169 RESID 104 (E): CA 56.563 56.563 58.817 -2.254 RESID 104 (E): CB 26.400 26.400 29.766 -3.366 RESID 104 (E): H 7.864 7.864 7.753 0.111 RESID 105 (L): N 121.050 121.050 120.226 0.824 RESID 105 (L): HA 3.892 3.892 3.573 0.319 RESID 105 (L): CA 55.732 55.732 57.730 -1.998 RESID 105 (L): CB 39.340 39.340 41.977 -2.637 RESID 105 (L): H 8.341 8.341 8.561 -0.220 RESID 106 (R): N 118.494 118.494 118.963 -0.469 RESID 106 (R): HA 3.904 3.904 3.952 -0.048 RESID 106 (R): CA 55.724 55.724 58.889 -3.165 RESID 106 (R): CB 29.945 29.945 29.066 0.879 RESID 106 (R): H 8.852 8.852 7.600 1.252 RESID 107 (H): N 118.921 118.921 118.534 0.387 RESID 107 (H): HA 3.876 3.876 4.391 -0.515 RESID 107 (H): CA 56.807 56.807 59.388 -2.581 RESID 107 (H): CB 27.198 27.198 30.290 -3.092 RESID 107 (H): H 8.045 8.045 8.374 -0.329 RESID 108 (V): N 118.991 118.991 120.997 -2.006 RESID 108 (V): HA 3.385 3.385 3.583 -0.199 RESID 108 (V): CA 64.285 64.285 66.292 -2.007 RESID 108 (V): CB 28.908 28.908 31.169 -2.261 RESID 108 (V): H 7.766 7.766 8.497 -0.731 RESID 109 (M): N 115.789 115.789 118.955 -3.166 RESID 109 (M): HA 4.139 4.139 4.133 0.006 RESID 109 (M): CA 54.461 54.461 57.931 -3.470 RESID 109 (M): CB 29.706 29.706 31.502 -1.796 RESID 109 (M): H 8.333 8.333 8.614 -0.281 RESID 110 (T): N 116.700 116.700 113.603 3.097 RESID 110 (T): HA 3.935 3.935 4.238 -0.303 RESID 110 (T): CA 63.845 63.845 65.429 -1.584 RESID 110 (T): CB 66.072 66.072 68.397 -2.325 RESID 110 (T): H 8.603 8.603 8.179 0.424 RESID 111 (N): N 123.354 123.354 118.177 5.177 RESID 111 (N): HA 4.242 4.242 4.548 -0.306 RESID 111 (N): CA 53.093 53.093 55.298 -2.205 RESID 111 (N): CB 35.292 35.292 38.752 -3.460 RESID 111 (N): H 7.991 7.991 7.194 0.797 RESID 112 (L): N 118.291 118.291 117.713 0.578 RESID 112 (L): HA 4.182 4.182 4.232 -0.050 RESID 112 (L): CA 52.653 52.653 56.175 -3.522 RESID 112 (L): CB 39.738 39.738 42.408 -2.671 RESID 112 (L): H 7.754 7.754 8.309 -0.555 RESID 113 (G): N 106.894 106.894 103.959 2.935 RESID 113 (G): CA 42.536 42.536 44.552 -2.016 RESID 113 (G): H 7.778 7.778 8.111 -0.333 RESID 114 (E): N 119.776 119.776 121.378 -1.602 RESID 114 (E): HA 4.267 4.267 4.501 -0.234 RESID 114 (E): CA 52.067 52.067 55.182 -3.115 RESID 114 (E): CB 26.616 26.616 32.268 -5.652 RESID 114 (E): H 7.957 7.957 8.543 -0.586 RESID 115 (K): N 124.429 124.429 121.416 3.013 RESID 115 (K): HA 4.255 4.255 4.482 -0.227 RESID 115 (K): CA 52.848 52.848 55.512 -2.664 RESID 115 (K): CB 30.518 30.518 33.554 -3.036 RESID 115 (K): H 8.591 8.591 8.398 0.193 RESID 116 (L): N 124.724 124.724 125.930 -1.206 RESID 116 (L): HA 4.690 4.690 4.860 -0.170 RESID 116 (L): CA 51.089 51.089 54.067 -2.978 RESID 116 (L): CB 42.588 42.588 45.061 -2.473 RESID 116 (L): H 8.066 8.066 8.548 -0.482 RESID 117 (T): N 113.912 113.912 118.516 -4.604 RESID 117 (T): HA 4.302 4.302 4.302 0.000 RESID 117 (T): CA 57.834 57.834 62.417 -4.583 RESID 117 (T): CB 68.580 68.580 70.559 -1.979 RESID 117 (T): H 9.165 9.165 8.985 0.180 RESID 118 (D): N 120.787 120.787 120.032 0.755 RESID 118 (D): HA 4.061 4.061 4.449 -0.388 RESID 118 (D): CA 55.243 55.243 57.625 -2.382 RESID 118 (D): CB 37.002 37.002 40.967 -3.965 RESID 118 (D): H 8.860 8.860 8.752 0.108 RESID 119 (E): N 119.091 119.091 117.494 1.597 RESID 119 (E): HA 3.892 3.892 4.251 -0.359 RESID 119 (E): CA 57.149 57.149 57.656 -0.507 RESID 119 (E): CB 25.931 25.931 29.259 -3.328 RESID 119 (E): H 8.618 8.618 8.678 -0.060 RESID 120 (E): N 120.037 120.037 118.717 1.320 RESID 120 (E): HA 3.880 3.880 4.258 -0.378 RESID 120 (E): CA 56.319 56.319 57.772 -1.453 RESID 120 (E): CB 25.830 25.830 29.458 -3.628 RESID 120 (E): H 7.659 7.659 8.626 -0.967 RESID 121 (V): N 122.512 122.512 116.333 6.179 RESID 121 (V): HA 3.385 3.385 4.000 -0.615 RESID 121 (V): CA 64.090 64.090 64.388 -0.298 RESID 121 (V): CB 28.680 28.680 31.869 -3.188 RESID 121 (V): H 7.887 7.887 7.264 0.623 RESID 122 (D): N 119.993 119.993 120.076 -0.083 RESID 122 (D): HA 4.157 4.157 4.574 -0.417 RESID 122 (D): CA 54.901 54.901 56.058 -1.157 RESID 122 (D): CB 37.572 37.572 39.742 -2.170 RESID 122 (D): H 7.973 7.973 8.180 -0.207 RESID 123 (E): N 119.521 119.521 119.116 0.405 RESID 123 (E): HA 3.880 3.880 4.453 -0.573 RESID 123 (E): CA 56.612 56.612 57.562 -0.950 RESID 123 (E): CB 26.172 26.172 30.931 -4.759 RESID 123 (E): H 7.903 7.903 8.034 -0.131 RESID 124 (M): N 118.961 118.961 120.746 -1.785 RESID 124 (M): HA 3.892 3.892 4.203 -0.311 RESID 124 (M): CA 56.905 56.905 59.284 -2.379 RESID 124 (M): CB 29.250 29.250 32.904 -3.654 RESID 124 (M): H 7.496 7.496 7.836 -0.340 RESID 125 (I): N 117.801 117.801 117.782 0.019 RESID 125 (I): HA 3.409 3.409 3.929 -0.520 RESID 125 (I): CA 60.131 60.131 64.430 -4.299 RESID 125 (I): CB 33.240 33.240 38.183 -4.943 RESID 125 (I): H 7.762 7.762 7.504 0.258 RESID 126 (R): N 117.729 117.729 118.452 -0.723 RESID 126 (R): HA 3.883 3.883 3.996 -0.113 RESID 126 (R): CA 56.673 56.673 59.368 -2.695 RESID 126 (R): CB 29.478 29.478 29.880 -0.402 RESID 126 (R): H 8.055 8.055 8.517 -0.462 RESID 127 (E): N 117.539 117.539 116.083 1.456 RESID 127 (E): HA 3.861 3.861 4.224 -0.363 RESID 127 (E): CA 56.319 56.319 57.966 -1.647 RESID 127 (E): CB 26.286 26.286 29.648 -3.362 RESID 127 (E): H 7.700 7.700 8.001 -0.301 RESID 128 (A): N 116.677 116.677 120.764 -4.087 RESID 128 (A): HA 4.500 4.500 4.390 0.110 RESID 128 (A): CA 48.205 48.205 52.288 -4.083 RESID 128 (A): CB 19.633 19.633 20.746 -1.113 RESID 128 (A): H 7.223 7.223 7.516 -0.293 RESID 129 (D): N 118.030 118.030 118.903 -0.873 RESID 129 (D): HA 4.460 4.460 4.740 -0.280 RESID 129 (D): CA 51.485 51.485 56.124 -4.639 RESID 129 (D): CB 38.195 38.195 41.229 -3.034 RESID 129 (D): H 7.895 7.895 8.406 -0.511 RESID 130 (I): N 127.693 127.693 126.397 1.296 RESID 130 (I): HA 3.797 3.797 4.060 -0.263 RESID 130 (I): CA 60.522 60.522 62.829 -2.307 RESID 130 (I): CB 36.090 36.090 38.776 -2.686 RESID 130 (I): H 8.148 8.148 9.325 -1.177 RESID 131 (D): N 116.409 116.409 119.748 -3.339 RESID 131 (D): HA 4.376 4.376 4.686 -0.310 RESID 131 (D): CA 51.187 51.187 54.346 -3.159 RESID 131 (D): CB 37.468 37.468 41.938 -4.470 RESID 131 (D): H 8.288 8.288 8.208 0.080 RESID 132 (G): N 108.363 108.363 108.367 -0.004 RESID 132 (G): CA 44.638 44.638 45.259 -0.621 RESID 132 (G): H 7.630 7.630 8.545 -0.915 RESID 133 (D): N 120.183 120.183 120.149 0.034 RESID 133 (D): HA 4.329 4.329 4.581 -0.252 RESID 133 (D): CA 50.942 50.942 55.220 -4.278 RESID 133 (D): CB 37.458 37.458 41.879 -4.421 RESID 133 (D): H 8.298 8.298 8.677 -0.379 RESID 134 (G): N 112.149 112.149 108.899 3.250 RESID 134 (G): CA 43.122 43.122 45.000 -1.878 RESID 134 (G): H 10.079 10.079 8.226 1.853 RESID 135 (Q): N 115.069 115.069 117.913 -2.844 RESID 135 (Q): HA 4.844 4.844 4.715 0.129 RESID 135 (Q): CA 50.454 50.454 54.662 -4.208 RESID 135 (Q): CB 30.614 30.614 32.241 -1.627 RESID 135 (Q): H 7.922 7.922 7.697 0.225 RESID 136 (V): N 125.107 125.107 126.491 -1.384 RESID 136 (V): HA 5.096 5.096 4.691 0.405 RESID 136 (V): CA 58.713 58.713 62.254 -3.541 RESID 136 (V): CB 31.416 31.416 33.392 -1.976 RESID 136 (V): H 9.046 9.046 8.973 0.073 RESID 137 (N): N 128.858 128.858 124.253 4.605 RESID 137 (N): HA 5.226 5.226 5.045 0.181 RESID 137 (N): CA 48.352 48.352 52.492 -4.139 RESID 137 (N): CB 35.640 35.640 40.348 -4.708 RESID 137 (N): H 9.458 9.458 8.912 0.546 RESID 138 (Y): N 118.481 118.481 119.533 -1.052 RESID 138 (Y): HA 3.603 3.603 4.269 -0.666 RESID 138 (Y): CA 59.669 59.669 62.796 -3.127 RESID 138 (Y): CB 37.572 37.572 38.214 -0.642 RESID 138 (Y): H 8.235 8.235 9.131 -0.896 RESID 139 (E): N 118.474 118.474 118.690 -0.216 RESID 139 (E): HA 3.868 3.868 4.166 -0.298 RESID 139 (E): CA 57.540 57.540 59.358 -1.818 RESID 139 (E): CB 26.274 26.274 28.932 -2.658 RESID 139 (E): H 8.067 8.067 9.053 -0.986 RESID 140 (E): N 119.279 119.279 118.895 0.384 RESID 140 (E): HA 3.880 3.880 4.293 -0.413 RESID 140 (E): CA 56.025 56.025 58.364 -2.339 RESID 140 (E): CB 26.274 26.274 29.844 -3.570 RESID 140 (E): H 8.742 8.742 8.591 0.151 RESID 141 (F): N 124.141 124.141 119.785 4.356 RESID 141 (F): HA 3.602 3.602 4.271 -0.669 RESID 141 (F): CA 59.447 59.447 60.334 -0.887 RESID 141 (F): CB 37.686 37.686 39.501 -1.815 RESID 141 (F): H 8.593 8.593 7.970 0.623 RESID 142 (V): N 118.383 118.383 117.770 0.613 RESID 142 (V): HA 2.986 2.986 3.841 -0.855 RESID 142 (V): CA 64.432 64.432 64.724 -0.292 RESID 142 (V): CB 28.908 28.908 31.715 -2.807 RESID 142 (V): H 8.776 8.776 8.098 0.678 RESID 143 (Q): N 119.891 119.891 120.043 -0.152 RESID 143 (Q): HA 3.671 3.671 3.929 -0.258 RESID 143 (Q): CA 56.514 56.514 59.368 -2.854 RESID 143 (Q): CB 25.246 25.246 28.388 -3.142 RESID 143 (Q): H 7.787 7.787 7.943 -0.156 RESID 144 (M): N 118.429 118.429 115.859 2.570 RESID 144 (M): HA 3.892 3.892 4.075 -0.183 RESID 144 (M): CA 55.683 55.683 58.444 -2.761 RESID 144 (M): CB 28.110 28.110 31.911 -3.801 RESID 144 (M): H 7.450 7.450 7.986 -0.536 RESID 145 (M): N 114.145 114.145 115.631 -1.486 RESID 145 (M): HA 3.905 3.905 4.474 -0.569 RESID 145 (M): CA 53.630 53.630 57.529 -3.899 RESID 145 (M): CB 29.592 29.592 32.702 -3.110 RESID 145 (M): H 7.724 7.724 8.235 -0.511 RESID 146 (T): N 108.482 108.482 113.378 -4.896 RESID 146 (T): HA 4.170 4.170 4.389 -0.219 RESID 146 (T): CA 59.251 59.251 61.973 -2.722 RESID 146 (T): CB 67.896 67.896 69.814 -1.918 RESID 146 (T): H 7.700 7.700 7.715 -0.015 RESID 147 (A): N 126.469 126.469 124.777 1.692 RESID 147 (A): HA 4.095 4.095 4.095 0.000 RESID 147 (A): CA 50.307 50.307 53.998 -3.691 RESID 147 (A): CB 16.336 16.336 19.175 -2.839 RESID 147 (A): H 7.291 7.291 8.803 -1.512 N HA C CA CB H RESID 4 (L): 0.443 -0.109 ----- -1.956 -1.558 -0.040 RESID 5 (T): 2.703 -0.223 ----- -0.789 -2.482 0.926 RESID 6 (E): -0.022 -0.063 ----- -2.811 -2.785 0.107 RESID 7 (E): 0.833 -0.056 ----- -2.110 -2.507 0.384 RESID 8 (Q): 0.695 -0.185 ----- -1.412 -1.714 -0.148 RESID 9 (I): -1.932 0.199 ----- -1.848 -2.531 0.954 RESID 10 (A): -0.685 -0.292 ----- -2.039 -3.837 -0.468 RESID 11 (E): 3.552 -1.167 ----- -0.379 -3.839 -0.180 RESID 12 (F): 0.321 0.186 ----- -2.934 -4.855 -0.029 RESID 13 (K): 1.712 0.159 ----- -1.428 -2.751 0.808 RESID 14 (E): -0.002 -0.279 ----- -2.139 -2.606 -0.066 RESID 15 (A): -1.506 0.114 ----- -1.954 -1.797 -0.943 RESID 16 (F): 1.706 -0.408 ----- -0.345 -3.374 1.003 RESID 17 (S): -4.614 -0.509 ----- -1.240 -3.074 0.465 RESID 18 (L): 0.298 -0.400 ----- -2.233 -3.458 -1.117 RESID 19 (F): 1.607 -0.628 ----- -0.638 -7.952 -0.177 RESID 20 (D): 0.924 0.420 ----- -2.494 -0.300 -0.730 RESID 21 (K): 4.196 -0.414 ----- -0.959 -2.712 0.042 RESID 22 (D): -3.277 -0.089 ----- -4.372 -4.014 0.433 RESID 23 (G): 3.279 ----- ----- -1.508 ----- -0.359 RESID 24 (D): 1.073 -0.324 ----- -2.508 -3.693 0.505 RESID 25 (G): 2.555 ----- ----- -2.889 ----- 1.679 RESID 26 (T): -6.548 1.100 ----- -3.375 -1.294 -0.231 RESID 27 (I): -6.027 -0.380 ----- -2.185 -2.641 0.118 RESID 28 (T): -4.202 0.282 ----- -4.033 -1.859 -0.249 RESID 29 (T): -2.008 -0.193 ----- -1.296 -3.001 -0.077 RESID 30 (K): -2.437 -0.078 ----- -2.873 -2.628 -1.031 RESID 31 (E): 2.432 -0.155 ----- 0.751 -3.808 -0.320 RESID 32 (L): -2.079 0.018 ----- -2.710 -2.508 -0.508 RESID 33 (G): 0.943 ----- ----- -2.130 ----- 0.579 RESID 34 (T): -0.212 -0.139 ----- -2.732 -2.540 0.083 RESID 35 (V): 1.376 -0.510 ----- -1.210 -2.160 0.490 RESID 36 (M): -0.069 -0.542 ----- -2.269 -6.696 0.264 RESID 37 (R): 0.391 -0.558 ----- -2.660 -3.002 0.155 RESID 38 (S): 1.772 -0.158 ----- -2.090 4.410 -0.241 RESID 39 (L): 1.380 -0.080 ----- -3.980 -2.484 -0.168 RESID 40 (G): 0.140 ----- ----- -1.762 ----- -0.108 RESID 41 (Q): -3.093 -0.043 ----- -3.037 0.954 0.004 RESID 42 (N): -4.245 -0.045 ----- -1.721 -2.412 -0.134 RESID 44 (T): -1.771 -0.256 ----- -3.451 -2.776 0.451 RESID 45 (E): -1.493 -0.317 ----- -1.890 -3.109 -0.127 RESID 46 (A): -1.702 -0.585 ----- -2.434 -3.112 0.101 RESID 47 (E): -0.066 -0.200 ----- -2.005 -2.646 -0.925 RESID 48 (L): 0.055 -0.209 ----- -2.424 -2.191 0.601 RESID 49 (Q): 0.148 -0.285 ----- -1.400 -2.049 0.241 RESID 50 (D): -2.763 -0.217 ----- -2.377 -3.306 0.023 RESID 51 (M): 1.011 -0.530 ----- -0.338 -3.039 0.049 RESID 52 (I): -0.898 -0.472 ----- -0.521 -1.071 0.480 RESID 53 (N): 0.988 -0.269 ----- -2.365 -4.199 0.298 RESID 54 (E): -1.482 -0.308 ----- -1.680 -4.116 -0.173 RESID 55 (V): -6.193 0.207 ----- -6.169 -2.298 -0.752 RESID 56 (D): 2.014 -0.114 ----- -3.367 -2.515 0.560 RESID 57 (A): 3.435 -0.302 ----- -0.971 -3.961 -0.050 RESID 58 (D): -5.212 -0.218 ----- -3.580 -4.617 0.451 RESID 59 (G): 1.326 ----- ----- -1.016 ----- -0.865 RESID 60 (N): 1.779 -0.027 ----- -0.449 -0.925 0.959 RESID 61 (G): 0.842 ----- ----- -3.260 ----- 1.859 RESID 62 (T): -0.628 -0.688 ----- -1.042 -5.453 0.043 RESID 63 (I): -5.557 -0.601 ----- 0.317 -5.027 0.183 RESID 64 (D): -4.659 -0.229 ----- -3.845 -4.127 -0.151 RESID 65 (F): 1.476 -0.983 ----- -2.514 -3.429 0.147 RESID 67 (E): 3.120 -0.472 ----- 0.915 -3.012 -0.223 RESID 68 (F): 0.003 -0.449 ----- -2.602 -3.019 0.552 RESID 69 (L): -0.372 -0.554 ----- -3.469 -3.374 -0.127 RESID 70 (T): 2.315 -0.205 ----- -2.804 -2.971 -0.571 RESID 71 (M): 2.002 -0.466 ----- -1.740 -2.582 0.015 RESID 72 (M): -0.641 -0.419 ----- -2.064 -2.805 0.276 RESID 73 (A): -1.218 -0.234 ----- -2.215 -3.592 0.012 RESID 74 (R): 0.041 -0.411 ----- -1.681 -2.213 -0.444 RESID 75 (K): -1.301 -0.266 ----- -2.956 -5.268 -0.152 RESID 76 (M): 3.651 -0.514 ----- -2.986 -4.969 0.542 RESID 77 (K): 1.876 -0.229 ----- -1.643 -5.479 -0.043 RESID 78 (D): 5.582 -0.523 ----- -3.121 -1.612 0.615 RESID 79 (T): -2.054 -0.012 ----- -2.672 -0.246 -0.052 RESID 80 (D): 1.227 0.049 ----- -4.602 -4.596 0.256 RESID 81 (S): -0.901 -0.299 ----- -3.468 -2.966 -0.212 RESID 82 (E): 0.544 -0.424 ----- -1.823 0.389 0.169 RESID 83 (E): 0.781 -0.272 ----- -1.927 0.100 -0.597 RESID 84 (E): -0.385 -0.665 ----- -2.109 -3.685 0.324 RESID 85 (I): 2.566 -0.329 ----- -2.094 -2.971 0.564 RESID 86 (R): 2.067 -0.438 ----- -2.018 -3.052 0.181 RESID 87 (E): -0.884 -0.363 ----- -2.037 -3.264 -0.234 RESID 88 (A): -1.444 0.006 ----- -2.293 -3.105 0.028 RESID 89 (F): 2.213 -1.068 ----- 0.640 -2.560 1.047 RESID 90 (R): -2.016 0.161 ----- -0.501 -2.574 0.348 RESID 91 (V): -0.882 -0.523 ----- -2.340 -4.148 -0.401 RESID 92 (F): -2.292 -0.399 ----- -0.216 -1.738 -0.989 RESID 93 (D): -3.455 -0.040 ----- -5.883 -4.733 0.243 RESID 94 (K): 0.067 -0.306 ----- -1.743 -2.802 -0.462 RESID 95 (D): -4.070 -0.060 ----- -4.044 -4.319 -0.313 RESID 96 (G): 1.989 ----- ----- -1.885 ----- -0.699 RESID 97 (N): 0.832 -0.276 ----- -3.164 -4.086 0.064 RESID 98 (G): 4.722 ----- ----- -3.064 ----- 2.456 RESID 99 (Y): -3.252 0.065 ----- -2.584 0.500 0.081 RESID 100 (I): 0.891 0.130 ----- -3.028 -0.928 1.235 RESID 101 (S): 0.569 0.140 ----- -4.136 -0.741 -0.321 RESID 102 (A): -0.808 -0.272 ----- -1.901 -3.279 0.395 RESID 103 (A): -0.416 -0.245 ----- -1.285 -3.207 -0.084 RESID 104 (E): -0.261 -0.169 ----- -2.254 -3.366 0.111 RESID 105 (L): 0.824 0.319 ----- -1.998 -2.637 -0.220 RESID 106 (R): -0.469 -0.048 ----- -3.165 0.879 1.252 RESID 107 (H): 0.387 -0.515 ----- -2.581 -3.092 -0.329 RESID 108 (V): -2.006 -0.199 ----- -2.007 -2.261 -0.731 RESID 109 (M): -3.166 0.006 ----- -3.470 -1.796 -0.281 RESID 110 (T): 3.097 -0.303 ----- -1.584 -2.325 0.424 RESID 111 (N): 5.177 -0.306 ----- -2.205 -3.460 0.797 RESID 112 (L): 0.578 -0.050 ----- -3.522 -2.671 -0.555 RESID 113 (G): 2.935 ----- ----- -2.016 ----- -0.333 RESID 114 (E): -1.602 -0.234 ----- -3.115 -5.652 -0.586 RESID 115 (K): 3.013 -0.227 ----- -2.664 -3.036 0.193 RESID 116 (L): -1.206 -0.170 ----- -2.978 -2.473 -0.482 RESID 117 (T): -4.604 0.000 ----- -4.583 -1.979 0.180 RESID 118 (D): 0.755 -0.388 ----- -2.382 -3.965 0.108 RESID 119 (E): 1.597 -0.359 ----- -0.507 -3.328 -0.060 RESID 120 (E): 1.320 -0.378 ----- -1.453 -3.628 -0.967 RESID 121 (V): 6.179 -0.615 ----- -0.298 -3.188 0.623 RESID 122 (D): -0.083 -0.417 ----- -1.157 -2.170 -0.207 RESID 123 (E): 0.405 -0.573 ----- -0.950 -4.759 -0.131 RESID 124 (M): -1.785 -0.311 ----- -2.379 -3.654 -0.340 RESID 125 (I): 0.019 -0.520 ----- -4.299 -4.943 0.258 RESID 126 (R): -0.723 -0.113 ----- -2.695 -0.402 -0.462 RESID 127 (E): 1.456 -0.363 ----- -1.647 -3.362 -0.301 RESID 128 (A): -4.087 0.110 ----- -4.083 -1.113 -0.293 RESID 129 (D): -0.873 -0.280 ----- -4.639 -3.034 -0.511 RESID 130 (I): 1.296 -0.263 ----- -2.307 -2.686 -1.177 RESID 131 (D): -3.339 -0.310 ----- -3.159 -4.470 0.080 RESID 132 (G): -0.004 ----- ----- -0.621 ----- -0.915 RESID 133 (D): 0.034 -0.252 ----- -4.278 -4.421 -0.379 RESID 134 (G): 3.250 ----- ----- -1.878 ----- 1.853 RESID 135 (Q): -2.844 0.129 ----- -4.208 -1.627 0.225 RESID 136 (V): -1.384 0.405 ----- -3.541 -1.976 0.073 RESID 137 (N): 4.605 0.181 ----- -4.139 -4.708 0.546 RESID 138 (Y): -1.052 -0.666 ----- -3.127 -0.642 -0.896 RESID 139 (E): -0.216 -0.298 ----- -1.818 -2.658 -0.986 RESID 140 (E): 0.384 -0.413 ----- -2.339 -3.570 0.151 RESID 141 (F): 4.356 -0.669 ----- -0.887 -1.815 0.623 RESID 142 (V): 0.613 -0.855 ----- -0.292 -2.807 0.678 RESID 143 (Q): -0.152 -0.258 ----- -2.854 -3.142 -0.156 RESID 144 (M): 2.570 -0.183 ----- -2.761 -3.801 -0.536 RESID 145 (M): -1.486 -0.569 ----- -3.899 -3.110 -0.511 RESID 146 (T): -4.896 -0.219 ----- -2.722 -1.918 -0.015 RESID 147 (A): 1.692 0.000 ----- -3.691 -2.839 -1.512 DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 143 Average Difference: 0.069 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 154 Average Difference: 0.195 +/- 0.316 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: 2.607 ppm Count: 143 Average Difference: 2.301 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 3.229 ppm Count: 132 Average Difference: 2.833 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 143 Average Difference: -0.018 +/- 0.608 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 122.035 -3.915 RESID 3 (Q): HA 4.688 4.688 4.354 0.334 RESID 3 (Q): CA 53.500 53.500 57.383 -3.883 RESID 3 (Q): CB 29.475 29.475 29.469 0.006 RESID 3 (Q): H 8.134 8.134 8.759 -0.625 RESID 4 (L): N 121.407 121.407 116.034 5.373 RESID 4 (L): HA 4.460 4.460 4.664 -0.204 RESID 4 (L): CA 51.650 51.650 54.308 -2.658 RESID 4 (L): CB 40.715 40.715 42.326 -1.611 RESID 4 (L): H 8.202 8.202 7.815 0.387 RESID 5 (T): N 112.733 112.733 109.569 3.164 RESID 5 (T): HA 4.265 4.265 4.527 -0.262 RESID 5 (T): CA 59.433 59.433 60.276 -0.843 RESID 5 (T): CB 67.475 67.475 70.242 -2.767 RESID 5 (T): H 8.691 8.691 7.806 0.885 RESID 6 (E): N 119.971 119.971 119.897 0.074 RESID 6 (E): HA 3.854 3.854 3.928 -0.074 RESID 6 (E): CA 56.756 56.756 59.883 -3.127 RESID 6 (E): CB 26.508 26.508 29.389 -2.881 RESID 6 (E): H 8.953 8.953 8.896 0.057 RESID 7 (E): N 119.133 119.133 118.787 0.346 RESID 7 (E): HA 3.898 3.898 3.921 -0.023 RESID 7 (E): CA 56.756 56.756 59.208 -2.451 RESID 7 (E): CB 26.279 26.279 28.845 -2.566 RESID 7 (E): H 8.653 8.653 8.416 0.237 RESID 8 (Q): N 120.207 120.207 117.736 2.471 RESID 8 (Q): HA 3.957 3.957 4.211 -0.254 RESID 8 (Q): CA 57.099 57.099 58.433 -1.334 RESID 8 (Q): CB 26.737 26.737 28.808 -2.071 RESID 8 (Q): H 7.645 7.645 7.657 -0.012 RESID 9 (I): N 118.171 118.171 119.891 -1.720 RESID 9 (I): HA 3.354 3.354 3.755 -0.401 RESID 9 (I): CA 62.714 62.714 62.611 0.103 RESID 9 (I): CB 35.216 35.216 36.429 -1.213 RESID 9 (I): H 8.153 8.153 7.307 0.846 RESID 10 (A): N 120.124 120.124 120.308 -0.184 RESID 10 (A): HA 3.966 3.966 4.105 -0.139 RESID 10 (A): CA 52.746 52.746 54.942 -2.196 RESID 10 (A): CB 15.165 15.165 19.175 -4.010 RESID 10 (A): H 7.835 7.835 8.467 -0.632 RESID 11 (E): N 119.983 119.983 113.894 6.089 RESID 11 (E): HA 3.904 3.904 4.643 -0.739 RESID 11 (E): CA 56.560 56.560 56.466 0.094 RESID 11 (E): CB 27.425 27.425 31.688 -4.263 RESID 11 (E): H 7.706 7.706 7.689 0.017 RESID 12 (F): N 119.907 119.907 121.534 -1.627 RESID 12 (F): HA 4.726 4.726 4.020 0.706 RESID 12 (F): CA 55.839 55.839 60.933 -5.094 RESID 12 (F): CB 33.955 33.955 39.297 -5.342 RESID 12 (F): H 8.728 8.728 8.126 0.602 RESID 13 (K): N 121.208 121.208 120.229 0.979 RESID 13 (K): HA 3.904 3.904 4.134 -0.230 RESID 13 (K): CA 57.290 57.290 60.106 -2.816 RESID 13 (K): CB 30.174 30.174 31.982 -1.808 RESID 13 (K): H 9.161 9.161 7.664 1.497 RESID 14 (E): N 120.226 120.226 119.568 0.658 RESID 14 (E): HA 3.953 3.953 4.107 -0.154 RESID 14 (E): CA 56.460 56.460 58.591 -2.131 RESID 14 (E): CB 26.623 26.623 28.745 -2.122 RESID 14 (E): H 7.980 7.980 7.548 0.432 RESID 15 (A): N 120.572 120.572 121.548 -0.976 RESID 15 (A): HA 4.170 4.170 3.945 0.225 RESID 15 (A): CA 52.750 52.750 54.372 -1.622 RESID 15 (A): CB 16.425 16.425 17.871 -1.446 RESID 15 (A): H 7.563 7.563 7.461 0.102 RESID 16 (F): N 117.784 117.784 115.237 2.547 RESID 16 (F): HA 3.904 3.904 4.519 -0.615 RESID 16 (F): CA 59.540 59.540 59.124 0.416 RESID 16 (F): CB 36.820 36.820 39.056 -2.236 RESID 16 (F): H 8.453 8.453 6.974 1.479 RESID 17 (S): N 110.774 110.774 114.554 -3.780 RESID 17 (S): HA 4.086 4.086 4.438 -0.352 RESID 17 (S): CA 58.560 58.560 59.100 -0.540 RESID 17 (S): CB 60.651 60.651 62.940 -2.289 RESID 17 (S): H 8.351 8.351 7.902 0.449 RESID 18 (L): N 120.947 120.947 120.726 0.221 RESID 18 (L): HA 3.614 3.614 4.110 -0.496 RESID 18 (L): CA 55.839 55.839 57.717 -1.878 RESID 18 (L): CB 39.111 39.111 42.657 -3.546 RESID 18 (L): H 7.278 7.278 8.285 -1.007 RESID 19 (F): N 114.458 114.458 113.057 1.401 RESID 19 (F): HA 3.904 3.904 4.548 -0.644 RESID 19 (F): CA 56.870 56.870 57.935 -1.065 RESID 19 (F): CB 33.841 33.841 41.602 -7.761 RESID 19 (F): H 7.304 7.304 7.582 -0.278 RESID 20 (D): N 122.233 122.233 121.136 1.097 RESID 20 (D): HA 4.874 4.874 4.812 0.062 RESID 20 (D): CA 50.454 50.454 53.311 -2.857 RESID 20 (D): CB 37.622 37.622 39.688 -2.066 RESID 20 (D): H 7.233 7.233 8.046 -0.814 RESID 21 (K): N 123.433 123.433 122.748 0.685 RESID 21 (K): HA 3.771 3.771 4.229 -0.458 RESID 21 (K): CA 56.025 56.025 57.438 -1.413 RESID 21 (K): CB 29.601 29.601 32.285 -2.684 RESID 21 (K): H 8.007 8.007 7.988 0.019 RESID 22 (D): N 116.890 116.890 119.018 -2.128 RESID 22 (D): HA 4.400 4.400 4.516 -0.116 RESID 22 (D): CA 50.683 50.683 54.312 -3.629 RESID 22 (D): CB 37.049 37.049 40.361 -3.312 RESID 22 (D): H 8.641 8.641 8.208 0.433 RESID 23 (G): N 110.068 110.068 107.426 2.642 RESID 23 (G): CA 43.745 43.745 45.157 -1.412 RESID 23 (G): H 7.938 7.938 7.949 -0.011 RESID 24 (D): N 120.219 120.219 120.124 0.095 RESID 24 (D): HA 4.367 4.367 4.761 -0.394 RESID 24 (D): CA 51.040 51.040 53.971 -2.931 RESID 24 (D): CB 37.438 37.438 41.242 -3.804 RESID 24 (D): H 8.723 8.723 8.535 0.188 RESID 25 (G): N 111.889 111.889 109.668 2.221 RESID 25 (G): CA 42.680 42.680 45.731 -3.051 RESID 25 (G): H 10.132 10.132 8.103 2.029 RESID 26 (T): N 109.844 109.844 115.515 -5.671 RESID 26 (T): HA 5.386 5.386 4.486 0.900 RESID 26 (T): CA 56.950 56.950 59.947 -2.998 RESID 26 (T): CB 70.234 70.234 72.283 -2.049 RESID 26 (T): H 7.507 7.507 7.610 -0.103 RESID 27 (I): N 110.289 110.289 116.428 -6.139 RESID 27 (I): HA 3.891 3.891 4.526 -0.635 RESID 27 (I): CA 58.360 58.360 60.628 -2.268 RESID 27 (I): CB 35.559 35.559 38.918 -3.359 RESID 27 (I): H 8.191 8.191 8.630 -0.439 RESID 28 (T): N 110.507 110.507 114.296 -3.789 RESID 28 (T): HA 4.895 4.895 4.567 0.328 RESID 28 (T): CA 57.787 57.787 61.698 -3.911 RESID 28 (T): CB 68.099 68.099 69.703 -1.604 RESID 28 (T): H 8.265 8.265 8.062 0.203 RESID 29 (T): N 112.331 112.331 115.149 -2.818 RESID 29 (T): HA 3.941 3.941 4.041 -0.100 RESID 29 (T): CA 63.840 63.840 65.793 -1.953 RESID 29 (T): CB 65.807 65.807 68.697 -2.890 RESID 29 (T): H 8.225 8.225 8.155 0.070 RESID 30 (K): N 118.985 118.985 120.862 -1.877 RESID 30 (K): HA 3.965 3.965 4.039 -0.074 RESID 30 (K): CA 55.839 55.839 58.667 -2.828 RESID 30 (K): CB 29.372 29.372 32.071 -2.699 RESID 30 (K): H 7.559 7.559 8.654 -1.095 RESID 31 (E): N 117.233 117.233 114.340 2.893 RESID 31 (E): HA 3.965 3.965 4.178 -0.213 RESID 31 (E): CA 57.140 57.140 56.491 0.649 RESID 31 (E): CB 26.393 26.393 30.683 -4.290 RESID 31 (E): H 7.431 7.431 7.698 -0.267 RESID 32 (L): N 120.701 120.701 122.937 -2.236 RESID 32 (L): HA 3.880 3.880 3.855 0.025 RESID 32 (L): CA 55.520 55.520 57.928 -2.408 RESID 32 (L): CB 39.226 39.226 41.347 -2.121 RESID 32 (L): H 7.270 7.270 7.683 -0.413 RESID 33 (G): N 105.217 105.217 105.748 -0.531 RESID 33 (G): CA 45.642 45.642 47.678 -2.036 RESID 33 (G): H 8.737 8.737 8.074 0.663 RESID 34 (T): N 118.196 118.196 118.366 -0.170 RESID 34 (T): HA 3.916 3.916 4.043 -0.127 RESID 34 (T): CA 63.859 63.859 66.089 -2.230 RESID 34 (T): CB 65.807 65.807 68.456 -2.649 RESID 34 (T): H 7.446 7.446 7.139 0.307 RESID 35 (V): N 122.546 122.546 121.711 0.835 RESID 35 (V): HA 3.373 3.373 3.855 -0.482 RESID 35 (V): CA 64.088 64.088 65.527 -1.439 RESID 35 (V): CB 28.799 28.799 31.035 -2.236 RESID 35 (V): H 7.889 7.889 7.346 0.543 RESID 36 (M): N 118.307 118.307 117.775 0.532 RESID 36 (M): HA 3.880 3.880 4.143 -0.263 RESID 36 (M): CA 56.870 56.870 58.916 -2.046 RESID 36 (M): CB 26.279 26.279 32.862 -6.583 RESID 36 (M): H 8.386 8.386 7.946 0.440 RESID 37 (R): N 119.233 119.233 118.958 0.275 RESID 37 (R): HA 3.904 3.904 4.395 -0.491 RESID 37 (R): CA 56.170 56.170 58.620 -2.450 RESID 37 (R): CB 27.310 27.310 30.331 -3.021 RESID 37 (R): H 8.451 8.451 8.236 0.215 RESID 38 (S): N 118.720 118.720 117.207 1.513 RESID 38 (S): HA 4.176 4.176 4.267 -0.091 RESID 38 (S): CA 59.250 59.250 60.922 -1.672 RESID 38 (S): CB 67.411 67.411 62.876 4.535 RESID 38 (S): H 8.040 8.040 8.322 -0.282 RESID 39 (L): N 120.896 120.896 119.748 1.148 RESID 39 (L): HA 4.460 4.460 4.386 0.074 RESID 39 (L): CA 51.330 51.330 55.197 -3.867 RESID 39 (L): CB 40.257 40.257 42.210 -1.953 RESID 39 (L): H 7.263 7.263 7.439 -0.176 RESID 40 (G): N 106.917 106.917 106.533 0.384 RESID 40 (G): CA 42.880 42.880 44.534 -1.654 RESID 40 (G): H 7.841 7.841 7.902 -0.061 RESID 41 (Q): N 117.171 117.171 120.386 -3.215 RESID 41 (Q): HA 4.243 4.243 4.222 0.021 RESID 41 (Q): CA 52.631 52.631 55.773 -3.142 RESID 41 (Q): CB 30.747 30.747 29.577 1.170 RESID 41 (Q): H 7.687 7.687 7.753 -0.066 RESID 42 (N): N 116.423 116.423 121.307 -4.884 RESID 42 (N): HA 5.016 5.016 5.037 -0.021 RESID 42 (N): CA 48.640 48.640 50.699 -2.059 RESID 42 (N): CB 36.591 36.591 39.141 -2.550 RESID 42 (N): H 8.601 8.601 8.692 -0.091 RESID 44 (T): N 113.033 113.033 113.177 -0.144 RESID 44 (T): HA 4.279 4.279 4.493 -0.214 RESID 44 (T): CA 57.640 57.640 59.676 -2.036 RESID 44 (T): CB 68.328 68.328 70.529 -2.201 RESID 44 (T): H 8.711 8.711 8.083 0.628 RESID 45 (E): N 120.233 120.233 119.951 0.282 RESID 45 (E): HA 3.892 3.892 4.231 -0.339 RESID 45 (E): CA 56.756 56.756 58.524 -1.768 RESID 45 (E): CB 26.393 26.393 29.770 -3.377 RESID 45 (E): H 8.781 8.781 8.884 -0.103 RESID 46 (A): N 120.833 120.833 122.345 -1.512 RESID 46 (A): HA 3.868 3.868 4.214 -0.346 RESID 46 (A): CA 52.310 52.310 54.638 -2.328 RESID 46 (A): CB 15.394 15.394 18.562 -3.168 RESID 46 (A): H 8.251 8.251 7.583 0.668 RESID 47 (E): N 118.672 118.672 116.504 2.168 RESID 47 (E): HA 3.965 3.965 4.284 -0.319 RESID 47 (E): CA 56.641 56.641 58.161 -1.520 RESID 47 (E): CB 26.623 26.623 29.745 -3.122 RESID 47 (E): H 7.668 7.668 8.411 -0.743 RESID 48 (L): N 119.645 119.645 119.884 -0.239 RESID 48 (L): HA 3.892 3.892 4.186 -0.294 RESID 48 (L): CA 55.610 55.610 57.476 -1.866 RESID 48 (L): CB 39.340 39.340 41.293 -1.953 RESID 48 (L): H 8.244 8.244 7.540 0.704 RESID 49 (Q): N 117.446 117.446 117.503 -0.057 RESID 49 (Q): HA 3.892 3.892 4.275 -0.383 RESID 49 (Q): CA 56.756 56.756 58.190 -1.433 RESID 49 (Q): CB 26.508 26.508 28.868 -2.360 RESID 49 (Q): H 7.980 7.980 7.819 0.161 RESID 50 (D): N 118.733 118.733 120.379 -1.646 RESID 50 (D): HA 4.267 4.267 4.576 -0.309 RESID 50 (D): CA 54.700 54.700 56.742 -2.042 RESID 50 (D): CB 37.622 37.622 41.156 -3.534 RESID 50 (D): H 7.761 7.761 7.654 0.107 RESID 51 (M): N 118.996 118.996 118.749 0.247 RESID 51 (M): HA 3.892 3.892 4.619 -0.727 RESID 51 (M): CA 56.560 56.560 56.704 -0.144 RESID 51 (M): CB 29.601 29.601 33.264 -3.663 RESID 51 (M): H 7.900 7.900 8.364 -0.464 RESID 52 (I): N 118.833 118.833 120.446 -1.613 RESID 52 (I): HA 3.348 3.348 3.715 -0.367 RESID 52 (I): CA 62.484 62.484 65.450 -2.966 RESID 52 (I): CB 35.330 35.330 37.550 -2.220 RESID 52 (I): H 8.261 8.261 7.754 0.507 RESID 53 (N): N 117.296 117.296 117.631 -0.335 RESID 53 (N): HA 4.243 4.243 4.450 -0.207 RESID 53 (N): CA 53.090 53.090 56.181 -3.091 RESID 53 (N): CB 35.330 35.330 38.509 -3.179 RESID 53 (N): H 8.186 8.186 7.732 0.454 RESID 54 (E): N 117.133 117.133 117.401 -0.268 RESID 54 (E): HA 3.965 3.965 4.258 -0.293 RESID 54 (E): CA 56.412 56.412 57.817 -1.405 RESID 54 (E): CB 26.508 26.508 30.221 -3.713 RESID 54 (E): H 7.501 7.501 7.566 -0.065 RESID 55 (V): N 112.928 112.928 119.074 -6.146 RESID 55 (V): HA 4.194 4.194 3.962 0.232 RESID 55 (V): CA 59.505 59.505 66.348 -6.843 RESID 55 (V): CB 30.174 30.174 32.783 -2.609 RESID 55 (V): H 7.575 7.575 8.066 -0.491 RESID 56 (D): N 121.771 121.771 119.174 2.597 RESID 56 (D): HA 4.388 4.388 4.490 -0.102 RESID 56 (D): CA 50.990 50.990 54.610 -3.620 RESID 56 (D): CB 36.820 36.820 40.112 -3.292 RESID 56 (D): H 8.401 8.401 8.107 0.294 RESID 57 (A): N 124.771 124.771 121.063 3.708 RESID 57 (A): HA 4.001 4.001 4.302 -0.301 RESID 57 (A): CA 52.402 52.402 53.263 -0.861 RESID 57 (A): CB 15.280 15.280 19.699 -4.419 RESID 57 (A): H 8.097 8.097 7.957 0.140 RESID 58 (D): N 114.518 114.518 118.565 -4.047 RESID 58 (D): HA 4.400 4.400 4.671 -0.271 RESID 58 (D): CA 50.798 50.798 54.382 -3.583 RESID 58 (D): CB 36.934 36.934 42.386 -5.452 RESID 58 (D): H 8.376 8.376 7.718 0.658 RESID 59 (G): N 108.798 108.798 108.337 0.461 RESID 59 (G): CA 44.490 44.490 45.498 -1.008 RESID 59 (G): H 7.827 7.827 8.622 -0.795 RESID 60 (N): N 119.696 119.696 117.962 1.734 RESID 60 (N): HA 4.688 4.688 4.827 -0.139 RESID 60 (N): CA 51.943 51.943 53.143 -1.200 RESID 60 (N): CB 38.424 38.424 39.095 -0.671 RESID 60 (N): H 9.253 9.253 8.462 0.791 RESID 61 (G): N 110.108 110.108 109.094 1.014 RESID 61 (G): CA 42.870 42.870 45.361 -2.491 RESID 61 (G): H 10.004 10.004 8.678 1.326 RESID 62 (T): N 110.533 110.533 111.867 -1.334 RESID 62 (T): HA 4.629 4.629 4.924 -0.295 RESID 62 (T): CA 59.162 59.162 59.852 -0.690 RESID 62 (T): CB 67.526 67.526 72.932 -5.406 RESID 62 (T): H 7.481 7.481 7.415 0.066 RESID 63 (I): N 118.533 118.533 123.415 -4.882 RESID 63 (I): HA 3.783 3.783 4.446 -0.663 RESID 63 (I): CA 60.537 60.537 59.578 0.959 RESID 63 (I): CB 36.018 36.018 37.425 -1.407 RESID 63 (I): H 8.820 8.820 8.361 0.459 RESID 64 (D): N 122.928 122.928 124.763 -1.835 RESID 64 (D): HA 4.327 4.327 4.403 -0.076 RESID 64 (D): CA 51.027 51.027 54.178 -3.151 RESID 64 (D): CB 37.278 37.278 41.556 -4.278 RESID 64 (D): H 8.380 8.380 8.171 0.209 RESID 65 (F): N 118.559 118.559 116.705 1.854 RESID 65 (F): HA 3.880 3.880 5.119 -1.239 RESID 65 (F): CA 56.870 56.870 60.920 -4.050 RESID 65 (F): CB 33.497 33.497 36.478 -2.981 RESID 65 (F): H 8.559 8.559 8.249 0.310 RESID 67 (E): N 117.546 117.546 114.734 2.812 RESID 67 (E): HA 3.904 3.904 4.324 -0.420 RESID 67 (E): CA 56.870 56.870 57.734 -0.865 RESID 67 (E): CB 26.623 26.623 30.034 -3.411 RESID 67 (E): H 7.995 7.995 8.293 -0.298 RESID 68 (F): N 122.032 122.032 121.300 0.732 RESID 68 (F): HA 3.904 3.904 4.418 -0.514 RESID 68 (F): CA 59.047 59.047 61.524 -2.477 RESID 68 (F): CB 36.934 36.934 40.004 -3.070 RESID 68 (F): H 8.377 8.377 7.764 0.613 RESID 69 (L): N 118.488 118.488 118.792 -0.304 RESID 69 (L): HA 3.179 3.179 3.628 -0.449 RESID 69 (L): CA 55.158 55.158 58.072 -2.914 RESID 69 (L): CB 38.195 38.195 41.454 -3.259 RESID 69 (L): H 8.393 8.393 7.603 0.790 RESID 70 (T): N 115.208 115.208 113.693 1.515 RESID 70 (T): HA 3.638 3.638 3.857 -0.219 RESID 70 (T): CA 63.630 63.630 66.704 -3.074 RESID 70 (T): CB 65.578 65.578 68.337 -2.759 RESID 70 (T): H 7.658 7.658 8.345 -0.687 RESID 71 (M): N 121.221 121.221 118.347 2.874 RESID 71 (M): HA 3.892 3.892 4.281 -0.389 RESID 71 (M): CA 56.303 56.303 58.226 -1.923 RESID 71 (M): CB 29.831 29.831 31.897 -2.066 RESID 71 (M): H 7.653 7.653 7.539 0.114 RESID 72 (M): N 117.459 117.459 118.240 -0.781 RESID 72 (M): HA 3.892 3.892 4.363 -0.471 RESID 72 (M): CA 53.777 53.777 57.600 -3.823 RESID 72 (M): CB 29.029 29.029 32.632 -3.603 RESID 72 (M): H 7.956 7.956 7.657 0.299 RESID 73 (A): N 120.856 120.856 120.736 0.120 RESID 73 (A): HA 3.868 3.868 4.297 -0.429 RESID 73 (A): CA 52.402 52.402 54.129 -1.726 RESID 73 (A): CB 15.280 15.280 19.021 -3.741 RESID 73 (A): H 8.230 8.230 8.214 0.016 RESID 74 (R): N 116.530 116.530 117.650 -1.120 RESID 74 (R): HA 3.892 3.892 4.219 -0.327 RESID 74 (R): CA 56.297 56.297 57.956 -1.659 RESID 74 (R): CB 27.997 27.997 29.656 -1.659 RESID 74 (R): H 7.409 7.409 7.544 -0.135 RESID 75 (K): N 118.008 118.008 118.467 -0.459 RESID 75 (K): HA 3.965 3.965 4.136 -0.171 RESID 75 (K): CA 55.495 55.495 58.678 -3.183 RESID 75 (K): CB 26.279 26.279 32.268 -5.989 RESID 75 (K): H 7.657 7.657 7.924 -0.267 RESID 76 (M): N 117.646 117.646 111.188 6.458 RESID 76 (M): HA 4.146 4.146 4.797 -0.651 RESID 76 (M): CA 53.947 53.947 56.275 -2.328 RESID 76 (M): CB 29.487 29.487 34.424 -4.937 RESID 76 (M): H 7.883 7.883 7.412 0.471 RESID 77 (K): N 120.334 120.334 118.754 1.580 RESID 77 (K): HA 3.941 3.941 4.132 -0.191 RESID 77 (K): CA 56.526 56.526 58.581 -2.055 RESID 77 (K): CB 27.425 27.425 32.975 -5.551 RESID 77 (K): H 7.658 7.658 7.778 -0.120 RESID 78 (D): N 121.733 121.733 115.876 5.857 RESID 78 (D): HA 4.194 4.194 4.599 -0.405 RESID 78 (D): CA 52.516 52.516 55.077 -2.561 RESID 78 (D): CB 40.028 40.028 40.906 -0.878 RESID 78 (D): H 8.212 8.212 7.658 0.554 RESID 79 (T): N 114.651 114.651 116.084 -1.433 RESID 79 (T): HA 4.170 4.170 4.155 0.015 RESID 79 (T): CA 59.391 59.391 62.209 -2.818 RESID 79 (T): CB 67.067 67.067 67.494 -0.427 RESID 79 (T): H 8.048 8.048 8.023 0.025 RESID 80 (D): N 122.484 122.484 121.810 0.674 RESID 80 (D): HA 4.363 4.363 4.379 -0.016 RESID 80 (D): CA 50.850 50.850 55.345 -4.495 RESID 80 (D): CB 36.705 36.705 41.142 -4.437 RESID 80 (D): H 8.432 8.432 8.211 0.221 RESID 81 (S): N 117.135 117.135 118.118 -0.983 RESID 81 (S): HA 4.267 4.267 4.615 -0.348 RESID 81 (S): CA 56.870 56.870 60.007 -3.137 RESID 81 (S): CB 60.884 60.884 63.867 -2.983 RESID 81 (S): H 8.403 8.403 8.622 -0.219 RESID 82 (E): N 121.723 121.723 121.575 0.148 RESID 82 (E): HA 3.883 3.883 4.288 -0.405 RESID 82 (E): CA 56.707 56.707 58.578 -1.871 RESID 82 (E): CB 29.831 29.831 29.397 0.434 RESID 82 (E): H 8.443 8.443 8.262 0.181 RESID 83 (E): N 119.259 119.259 118.204 1.055 RESID 83 (E): HA 3.883 3.883 4.103 -0.220 RESID 83 (E): CA 56.606 56.606 58.676 -2.070 RESID 83 (E): CB 29.364 29.364 29.169 0.195 RESID 83 (E): H 8.118 8.118 8.693 -0.575 RESID 84 (E): N 118.060 118.060 117.459 0.601 RESID 84 (E): HA 3.871 3.871 4.382 -0.511 RESID 84 (E): CA 56.606 56.606 58.444 -1.838 RESID 84 (E): CB 25.817 25.817 29.546 -3.729 RESID 84 (E): H 8.212 8.212 7.884 0.328 RESID 85 (I): N 120.736 120.736 117.781 2.955 RESID 85 (I): HA 3.678 3.678 4.157 -0.479 RESID 85 (I): CA 62.484 62.484 63.898 -1.414 RESID 85 (I): CB 35.445 35.445 38.593 -3.148 RESID 85 (I): H 7.964 7.964 7.343 0.621 RESID 86 (R): N 121.452 121.452 120.242 1.210 RESID 86 (R): HA 3.989 3.989 4.052 -0.063 RESID 86 (R): CA 56.985 56.985 58.955 -1.970 RESID 86 (R): CB 26.856 26.856 29.611 -2.755 RESID 86 (R): H 8.351 8.351 7.912 0.439 RESID 87 (E): N 118.288 118.288 118.676 -0.388 RESID 87 (E): HA 3.861 3.861 4.263 -0.402 RESID 87 (E): CA 56.606 56.606 58.514 -1.907 RESID 87 (E): CB 25.817 25.817 29.503 -3.686 RESID 87 (E): H 8.238 8.238 7.805 0.433 RESID 88 (A): N 120.408 120.408 121.986 -1.578 RESID 88 (A): HA 4.013 4.013 4.338 -0.325 RESID 88 (A): CA 52.263 52.263 54.625 -2.362 RESID 88 (A): CB 15.080 15.080 18.625 -3.545 RESID 88 (A): H 7.960 7.960 8.334 -0.374 RESID 89 (F): N 118.123 118.123 117.357 0.766 RESID 89 (F): HA 3.058 3.058 4.348 -1.290 RESID 89 (F): CA 59.703 59.703 60.066 -0.363 RESID 89 (F): CB 36.774 36.774 38.774 -2.000 RESID 89 (F): H 8.498 8.498 7.564 0.934 RESID 90 (R): N 116.002 116.002 118.874 -2.872 RESID 90 (R): HA 3.892 3.892 4.220 -0.328 RESID 90 (R): CA 56.168 56.168 57.772 -1.603 RESID 90 (R): CB 27.654 27.654 30.300 -2.646 RESID 90 (R): H 7.860 7.860 7.646 0.214 RESID 91 (V): N 118.008 118.008 117.834 0.174 RESID 91 (V): HA 3.243 3.243 3.853 -0.610 RESID 91 (V): CA 63.357 63.357 64.882 -1.525 RESID 91 (V): CB 28.444 28.444 32.270 -3.826 RESID 91 (V): H 7.300 7.300 7.487 -0.187 RESID 92 (F): N 113.024 113.024 114.674 -1.650 RESID 92 (F): HA 3.967 3.967 4.358 -0.391 RESID 92 (F): CA 57.558 57.558 59.416 -1.859 RESID 92 (F): CB 38.838 38.838 40.531 -1.693 RESID 92 (F): H 6.805 6.805 7.849 -1.044 RESID 93 (D): N 116.393 116.393 119.909 -3.516 RESID 93 (D): HA 4.496 4.496 4.332 0.164 RESID 93 (D): CA 49.525 49.525 55.090 -5.565 RESID 93 (D): CB 35.788 35.788 40.190 -4.402 RESID 93 (D): H 8.018 8.018 7.939 0.079 RESID 94 (K): N 125.158 125.158 123.696 1.462 RESID 94 (K): HA 3.892 3.892 4.143 -0.251 RESID 94 (K): CA 56.183 56.183 58.290 -2.107 RESID 94 (K): CB 29.945 29.945 32.952 -3.006 RESID 94 (K): H 7.721 7.721 7.835 -0.114 RESID 95 (D): N 113.893 113.893 118.082 -4.189 RESID 95 (D): HA 4.415 4.415 4.493 -0.078 RESID 95 (D): CA 50.683 50.683 54.859 -4.176 RESID 95 (D): CB 36.774 36.774 40.437 -3.663 RESID 95 (D): H 8.156 8.156 8.301 -0.145 RESID 96 (G): N 108.799 108.799 107.210 1.589 RESID 96 (G): CA 44.344 44.344 46.008 -1.664 RESID 96 (G): H 7.717 7.717 8.422 -0.705 RESID 97 (N): N 119.381 119.381 118.314 1.067 RESID 97 (N): HA 4.500 4.500 4.756 -0.256 RESID 97 (N): CA 49.916 49.916 53.242 -3.326 RESID 97 (N): CB 35.183 35.183 39.518 -4.335 RESID 97 (N): H 8.312 8.312 8.363 -0.051 RESID 98 (G): N 112.330 112.330 107.034 5.296 RESID 98 (G): CA 42.434 42.434 45.510 -3.076 RESID 98 (G): H 10.555 10.555 8.016 2.539 RESID 99 (Y): N 116.075 116.075 119.383 -3.308 RESID 99 (Y): HA 4.871 4.871 5.251 -0.380 RESID 99 (Y): CA 53.582 53.582 56.337 -2.756 RESID 99 (Y): CB 39.981 39.981 40.387 -0.406 RESID 99 (Y): H 7.650 7.650 7.810 -0.160 RESID 100 (I): N 126.834 126.834 125.831 1.003 RESID 100 (I): HA 4.493 4.493 4.137 0.356 RESID 100 (I): CA 58.616 58.616 61.386 -2.771 RESID 100 (I): CB 35.903 35.903 36.487 -0.584 RESID 100 (I): H 10.037 10.037 8.861 1.176 RESID 101 (S): N 123.486 123.486 123.403 0.083 RESID 101 (S): HA 4.738 4.738 4.814 -0.076 RESID 101 (S): CA 52.897 52.897 57.328 -4.431 RESID 101 (S): CB 64.134 64.134 64.507 -0.373 RESID 101 (S): H 8.904 8.904 7.970 0.934 RESID 102 (A): N 122.796 122.796 122.881 -0.085 RESID 102 (A): HA 3.747 3.747 4.015 -0.268 RESID 102 (A): CA 53.093 53.093 54.993 -1.900 RESID 102 (A): CB 15.114 15.114 18.243 -3.129 RESID 102 (A): H 9.246 9.246 8.299 0.947 RESID 103 (A): N 118.362 118.362 118.048 0.314 RESID 103 (A): HA 3.861 3.861 4.154 -0.293 RESID 103 (A): CA 52.409 52.409 53.753 -1.344 RESID 103 (A): CB 15.456 15.456 18.635 -3.179 RESID 103 (A): H 8.214 8.214 8.291 -0.077 RESID 104 (E): N 120.187 120.187 120.257 -0.070 RESID 104 (E): HA 3.904 3.904 4.213 -0.309 RESID 104 (E): CA 56.563 56.563 58.486 -1.923 RESID 104 (E): CB 26.400 26.400 29.628 -3.228 RESID 104 (E): H 7.864 7.864 7.880 -0.016 RESID 105 (L): N 121.050 121.050 120.407 0.643 RESID 105 (L): HA 3.892 3.892 4.271 -0.379 RESID 105 (L): CA 55.732 55.732 57.977 -2.245 RESID 105 (L): CB 39.340 39.340 42.188 -2.848 RESID 105 (L): H 8.341 8.341 8.425 -0.084 RESID 106 (R): N 118.494 118.494 119.289 -0.795 RESID 106 (R): HA 3.904 3.904 4.049 -0.145 RESID 106 (R): CA 55.724 55.724 58.934 -3.210 RESID 106 (R): CB 29.945 29.945 29.016 0.929 RESID 106 (R): H 8.852 8.852 7.692 1.160 RESID 107 (H): N 118.921 118.921 119.421 -0.500 RESID 107 (H): HA 3.876 3.876 4.459 -0.583 RESID 107 (H): CA 56.807 56.807 59.223 -2.416 RESID 107 (H): CB 27.198 27.198 30.355 -3.157 RESID 107 (H): H 8.045 8.045 8.538 -0.493 RESID 108 (V): N 118.991 118.991 120.642 -1.651 RESID 108 (V): HA 3.385 3.385 3.608 -0.223 RESID 108 (V): CA 64.285 64.285 66.575 -2.290 RESID 108 (V): CB 28.908 28.908 31.330 -2.422 RESID 108 (V): H 7.766 7.766 8.609 -0.843 RESID 109 (M): N 115.789 115.789 119.223 -3.434 RESID 109 (M): HA 4.139 4.139 4.004 0.135 RESID 109 (M): CA 54.461 54.461 59.982 -5.521 RESID 109 (M): CB 29.706 29.706 32.444 -2.738 RESID 109 (M): H 8.333 8.333 8.646 -0.313 RESID 110 (T): N 116.700 116.700 112.699 4.001 RESID 110 (T): HA 3.935 3.935 4.160 -0.225 RESID 110 (T): CA 63.845 63.845 65.516 -1.671 RESID 110 (T): CB 66.072 66.072 67.894 -1.822 RESID 110 (T): H 8.603 8.603 8.236 0.367 RESID 111 (N): N 123.354 123.354 119.309 4.045 RESID 111 (N): HA 4.242 4.242 4.537 -0.295 RESID 111 (N): CA 53.093 53.093 55.255 -2.162 RESID 111 (N): CB 35.292 35.292 38.698 -3.406 RESID 111 (N): H 7.991 7.991 7.348 0.643 RESID 112 (L): N 118.291 118.291 116.830 1.461 RESID 112 (L): HA 4.182 4.182 4.133 0.049 RESID 112 (L): CA 52.653 52.653 56.233 -3.580 RESID 112 (L): CB 39.738 39.738 42.731 -2.993 RESID 112 (L): H 7.754 7.754 7.997 -0.243 RESID 113 (G): N 106.894 106.894 103.998 2.896 RESID 113 (G): CA 42.536 42.536 44.419 -1.883 RESID 113 (G): H 7.778 7.778 8.012 -0.234 RESID 114 (E): N 119.776 119.776 121.376 -1.600 RESID 114 (E): HA 4.267 4.267 4.494 -0.227 RESID 114 (E): CA 52.067 52.067 55.239 -3.172 RESID 114 (E): CB 26.616 26.616 32.205 -5.589 RESID 114 (E): H 7.957 7.957 8.502 -0.545 RESID 115 (K): N 124.429 124.429 121.457 2.972 RESID 115 (K): HA 4.255 4.255 4.476 -0.221 RESID 115 (K): CA 52.848 52.848 55.586 -2.737 RESID 115 (K): CB 30.518 30.518 33.510 -2.992 RESID 115 (K): H 8.591 8.591 8.415 0.176 RESID 116 (L): N 124.724 124.724 126.017 -1.293 RESID 116 (L): HA 4.690 4.690 4.830 -0.140 RESID 116 (L): CA 51.089 51.089 54.105 -3.016 RESID 116 (L): CB 42.588 42.588 44.898 -2.311 RESID 116 (L): H 8.066 8.066 8.479 -0.413 RESID 117 (T): N 113.912 113.912 118.095 -4.183 RESID 117 (T): HA 4.302 4.302 4.303 -0.001 RESID 117 (T): CA 57.834 57.834 61.746 -3.912 RESID 117 (T): CB 68.580 68.580 70.805 -2.225 RESID 117 (T): H 9.165 9.165 8.979 0.186 RESID 118 (D): N 120.787 120.787 119.723 1.064 RESID 118 (D): HA 4.061 4.061 4.436 -0.375 RESID 118 (D): CA 55.243 55.243 57.766 -2.523 RESID 118 (D): CB 37.002 37.002 40.951 -3.949 RESID 118 (D): H 8.860 8.860 8.754 0.106 RESID 119 (E): N 119.091 119.091 117.034 2.057 RESID 119 (E): HA 3.892 3.892 4.196 -0.304 RESID 119 (E): CA 57.149 57.149 58.007 -0.858 RESID 119 (E): CB 25.931 25.931 29.212 -3.281 RESID 119 (E): H 8.618 8.618 8.453 0.165 RESID 120 (E): N 120.037 120.037 116.490 3.547 RESID 120 (E): HA 3.880 3.880 4.256 -0.376 RESID 120 (E): CA 56.319 56.319 57.450 -1.131 RESID 120 (E): CB 25.830 25.830 29.874 -4.044 RESID 120 (E): H 7.659 7.659 8.096 -0.437 RESID 121 (V): N 122.512 122.512 113.925 8.587 RESID 121 (V): HA 3.385 3.385 4.119 -0.734 RESID 121 (V): CA 64.090 64.090 63.205 0.885 RESID 121 (V): CB 28.680 28.680 31.717 -3.037 RESID 121 (V): H 7.887 7.887 7.338 0.549 RESID 122 (D): N 119.993 119.993 120.990 -0.997 RESID 122 (D): HA 4.157 4.157 4.482 -0.325 RESID 122 (D): CA 54.901 54.901 56.059 -1.158 RESID 122 (D): CB 37.572 37.572 39.738 -2.166 RESID 122 (D): H 7.973 7.973 8.102 -0.129 RESID 123 (E): N 119.521 119.521 114.554 4.967 RESID 123 (E): HA 3.880 3.880 4.504 -0.624 RESID 123 (E): CA 56.612 56.612 56.645 -0.034 RESID 123 (E): CB 26.172 26.172 30.595 -4.423 RESID 123 (E): H 7.903 7.903 8.206 -0.303 RESID 124 (M): N 118.961 118.961 119.689 -0.728 RESID 124 (M): HA 3.892 3.892 4.403 -0.511 RESID 124 (M): CA 56.905 56.905 58.599 -1.694 RESID 124 (M): CB 29.250 29.250 34.562 -5.312 RESID 124 (M): H 7.496 7.496 7.804 -0.308 RESID 125 (I): N 117.801 117.801 114.122 3.679 RESID 125 (I): HA 3.409 3.409 4.096 -0.687 RESID 125 (I): CA 60.131 60.131 62.856 -2.725 RESID 125 (I): CB 33.240 33.240 36.879 -3.639 RESID 125 (I): H 7.762 7.762 7.450 0.312 RESID 126 (R): N 117.729 117.729 121.471 -3.742 RESID 126 (R): HA 3.883 3.883 3.993 -0.110 RESID 126 (R): CA 56.673 56.673 59.442 -2.769 RESID 126 (R): CB 29.478 29.478 29.544 -0.066 RESID 126 (R): H 8.055 8.055 8.559 -0.504 RESID 127 (E): N 117.539 117.539 115.692 1.847 RESID 127 (E): HA 3.861 3.861 4.205 -0.344 RESID 127 (E): CA 56.319 56.319 57.991 -1.672 RESID 127 (E): CB 26.286 26.286 28.644 -2.358 RESID 127 (E): H 7.700 7.700 8.407 -0.707 RESID 128 (A): N 116.677 116.677 119.836 -3.159 RESID 128 (A): HA 4.500 4.500 4.379 0.121 RESID 128 (A): CA 48.205 48.205 52.176 -3.971 RESID 128 (A): CB 19.633 19.633 20.693 -1.060 RESID 128 (A): H 7.223 7.223 7.525 -0.302 RESID 129 (D): N 118.030 118.030 118.899 -0.869 RESID 129 (D): HA 4.460 4.460 4.828 -0.368 RESID 129 (D): CA 51.485 51.485 56.361 -4.876 RESID 129 (D): CB 38.195 38.195 41.343 -3.148 RESID 129 (D): H 7.895 7.895 8.439 -0.544 RESID 130 (I): N 127.693 127.693 125.357 2.336 RESID 130 (I): HA 3.797 3.797 3.997 -0.200 RESID 130 (I): CA 60.522 60.522 63.351 -2.829 RESID 130 (I): CB 36.090 36.090 38.795 -2.705 RESID 130 (I): H 8.148 8.148 9.285 -1.137 RESID 131 (D): N 116.409 116.409 120.082 -3.673 RESID 131 (D): HA 4.376 4.376 4.519 -0.143 RESID 131 (D): CA 51.187 51.187 55.289 -4.102 RESID 131 (D): CB 37.468 37.468 41.665 -4.197 RESID 131 (D): H 8.288 8.288 7.969 0.319 RESID 132 (G): N 108.363 108.363 108.031 0.332 RESID 132 (G): CA 44.638 44.638 45.270 -0.632 RESID 132 (G): H 7.630 7.630 8.450 -0.820 RESID 133 (D): N 120.183 120.183 120.501 -0.318 RESID 133 (D): HA 4.329 4.329 4.741 -0.412 RESID 133 (D): CA 50.942 50.942 53.857 -2.915 RESID 133 (D): CB 37.458 37.458 42.268 -4.810 RESID 133 (D): H 8.298 8.298 8.173 0.125 RESID 134 (G): N 112.149 112.149 108.348 3.801 RESID 134 (G): CA 43.122 43.122 45.212 -2.090 RESID 134 (G): H 10.079 10.079 8.291 1.788 RESID 135 (Q): N 115.069 115.069 117.644 -2.575 RESID 135 (Q): HA 4.844 4.844 4.532 0.312 RESID 135 (Q): CA 50.454 50.454 54.568 -4.114 RESID 135 (Q): CB 30.614 30.614 31.472 -0.858 RESID 135 (Q): H 7.922 7.922 7.615 0.307 RESID 136 (V): N 125.107 125.107 126.172 -1.065 RESID 136 (V): HA 5.096 5.096 4.814 0.282 RESID 136 (V): CA 58.713 58.713 61.307 -2.594 RESID 136 (V): CB 31.416 31.416 33.889 -2.473 RESID 136 (V): H 9.046 9.046 8.165 0.881 RESID 137 (N): N 128.858 128.858 122.843 6.015 RESID 137 (N): HA 5.226 5.226 5.055 0.171 RESID 137 (N): CA 48.352 48.352 51.010 -2.658 RESID 137 (N): CB 35.640 35.640 40.968 -5.328 RESID 137 (N): H 9.458 9.458 8.579 0.879 RESID 138 (Y): N 118.481 118.481 120.559 -2.078 RESID 138 (Y): HA 3.603 3.603 4.578 -0.975 RESID 138 (Y): CA 59.669 59.669 63.300 -3.631 RESID 138 (Y): CB 37.572 37.572 38.332 -0.760 RESID 138 (Y): H 8.235 8.235 9.114 -0.879 RESID 139 (E): N 118.474 118.474 118.552 -0.078 RESID 139 (E): HA 3.868 3.868 4.152 -0.284 RESID 139 (E): CA 57.540 57.540 59.556 -2.016 RESID 139 (E): CB 26.274 26.274 28.911 -2.637 RESID 139 (E): H 8.067 8.067 9.084 -1.017 RESID 140 (E): N 119.279 119.279 119.170 0.109 RESID 140 (E): HA 3.880 3.880 4.306 -0.426 RESID 140 (E): CA 56.025 56.025 58.584 -2.559 RESID 140 (E): CB 26.274 26.274 29.875 -3.600 RESID 140 (E): H 8.742 8.742 8.475 0.267 RESID 141 (F): N 124.141 124.141 120.057 4.084 RESID 141 (F): HA 3.602 3.602 4.217 -0.615 RESID 141 (F): CA 59.447 59.447 60.502 -1.055 RESID 141 (F): CB 37.686 37.686 39.275 -1.589 RESID 141 (F): H 8.593 8.593 8.192 0.401 RESID 142 (V): N 118.383 118.383 117.560 0.823 RESID 142 (V): HA 2.986 2.986 3.811 -0.825 RESID 142 (V): CA 64.432 64.432 65.896 -1.464 RESID 142 (V): CB 28.908 28.908 32.229 -3.321 RESID 142 (V): H 8.776 8.776 8.314 0.462 RESID 143 (Q): N 119.891 119.891 121.381 -1.490 RESID 143 (Q): HA 3.671 3.671 3.974 -0.303 RESID 143 (Q): CA 56.514 56.514 58.657 -2.143 RESID 143 (Q): CB 25.246 25.246 27.730 -2.483 RESID 143 (Q): H 7.787 7.787 8.135 -0.348 RESID 144 (M): N 118.429 118.429 116.320 2.109 RESID 144 (M): HA 3.892 3.892 4.309 -0.417 RESID 144 (M): CA 55.683 55.683 57.725 -2.042 RESID 144 (M): CB 28.110 28.110 32.142 -4.032 RESID 144 (M): H 7.450 7.450 7.541 -0.091 RESID 145 (M): N 114.145 114.145 114.957 -0.812 RESID 145 (M): HA 3.905 3.905 4.600 -0.695 RESID 145 (M): CA 53.630 53.630 56.957 -3.327 RESID 145 (M): CB 29.592 29.592 33.000 -3.408 RESID 145 (M): H 7.724 7.724 7.760 -0.036 RESID 146 (T): N 108.482 108.482 114.495 -6.013 RESID 146 (T): HA 4.170 4.170 4.410 -0.240 RESID 146 (T): CA 59.251 59.251 62.236 -2.985 RESID 146 (T): CB 67.896 67.896 70.121 -2.225 RESID 146 (T): H 7.700 7.700 7.743 -0.043 RESID 147 (A): N 126.469 126.469 125.684 0.785 RESID 147 (A): HA 4.095 4.095 4.036 0.059 RESID 147 (A): CA 50.307 50.307 54.288 -3.981 RESID 147 (A): CB 16.336 16.336 19.091 -2.755 RESID 147 (A): H 7.291 7.291 8.715 -1.424 N HA C CA CB H RESID 4 (L): 5.373 -0.204 ----- -2.658 -1.611 0.387 RESID 5 (T): 3.164 -0.262 ----- -0.843 -2.767 0.885 RESID 6 (E): 0.074 -0.074 ----- -3.127 -2.881 0.057 RESID 7 (E): 0.346 -0.023 ----- -2.451 -2.566 0.237 RESID 8 (Q): 2.471 -0.254 ----- -1.334 -2.071 -0.012 RESID 9 (I): -1.720 -0.401 ----- 0.103 -1.213 0.846 RESID 10 (A): -0.184 -0.139 ----- -2.196 -4.010 -0.632 RESID 11 (E): 6.089 -0.739 ----- 0.094 -4.263 0.017 RESID 12 (F): -1.627 0.706 ----- -5.094 -5.342 0.602 RESID 13 (K): 0.979 -0.230 ----- -2.816 -1.808 1.497 RESID 14 (E): 0.658 -0.154 ----- -2.131 -2.122 0.432 RESID 15 (A): -0.976 0.225 ----- -1.622 -1.446 0.102 RESID 16 (F): 2.547 -0.615 ----- 0.416 -2.236 1.479 RESID 17 (S): -3.780 -0.352 ----- -0.540 -2.289 0.449 RESID 18 (L): 0.221 -0.496 ----- -1.878 -3.546 -1.007 RESID 19 (F): 1.401 -0.644 ----- -1.065 -7.761 -0.278 RESID 20 (D): 1.097 0.062 ----- -2.857 -2.066 -0.814 RESID 21 (K): 0.685 -0.458 ----- -1.413 -2.684 0.019 RESID 22 (D): -2.128 -0.116 ----- -3.629 -3.312 0.433 RESID 23 (G): 2.642 ----- ----- -1.412 ----- -0.011 RESID 24 (D): 0.095 -0.394 ----- -2.931 -3.804 0.188 RESID 25 (G): 2.221 ----- ----- -3.051 ----- 2.029 RESID 26 (T): -5.671 0.900 ----- -2.998 -2.049 -0.103 RESID 27 (I): -6.139 -0.635 ----- -2.268 -3.359 -0.439 RESID 28 (T): -3.789 0.328 ----- -3.911 -1.604 0.203 RESID 29 (T): -2.818 -0.100 ----- -1.953 -2.890 0.070 RESID 30 (K): -1.877 -0.074 ----- -2.828 -2.699 -1.095 RESID 31 (E): 2.893 -0.213 ----- 0.649 -4.290 -0.267 RESID 32 (L): -2.236 0.025 ----- -2.408 -2.121 -0.413 RESID 33 (G): -0.531 ----- ----- -2.036 ----- 0.663 RESID 34 (T): -0.170 -0.127 ----- -2.230 -2.649 0.307 RESID 35 (V): 0.835 -0.482 ----- -1.439 -2.236 0.543 RESID 36 (M): 0.532 -0.263 ----- -2.046 -6.583 0.440 RESID 37 (R): 0.275 -0.491 ----- -2.450 -3.021 0.215 RESID 38 (S): 1.513 -0.091 ----- -1.672 4.535 -0.282 RESID 39 (L): 1.148 0.074 ----- -3.867 -1.953 -0.176 RESID 40 (G): 0.384 ----- ----- -1.654 ----- -0.061 RESID 41 (Q): -3.215 0.021 ----- -3.142 1.170 -0.066 RESID 42 (N): -4.884 -0.021 ----- -2.059 -2.550 -0.091 RESID 44 (T): -0.144 -0.214 ----- -2.036 -2.201 0.628 RESID 45 (E): 0.282 -0.339 ----- -1.768 -3.377 -0.103 RESID 46 (A): -1.512 -0.346 ----- -2.328 -3.168 0.668 RESID 47 (E): 2.168 -0.319 ----- -1.520 -3.122 -0.743 RESID 48 (L): -0.239 -0.294 ----- -1.866 -1.953 0.704 RESID 49 (Q): -0.057 -0.383 ----- -1.433 -2.360 0.161 RESID 50 (D): -1.646 -0.309 ----- -2.042 -3.534 0.107 RESID 51 (M): 0.247 -0.727 ----- -0.144 -3.663 -0.464 RESID 52 (I): -1.613 -0.367 ----- -2.966 -2.220 0.507 RESID 53 (N): -0.335 -0.207 ----- -3.091 -3.179 0.454 RESID 54 (E): -0.268 -0.293 ----- -1.405 -3.713 -0.065 RESID 55 (V): -6.146 0.232 ----- -6.843 -2.609 -0.491 RESID 56 (D): 2.597 -0.102 ----- -3.620 -3.292 0.294 RESID 57 (A): 3.708 -0.301 ----- -0.861 -4.419 0.140 RESID 58 (D): -4.047 -0.271 ----- -3.583 -5.452 0.658 RESID 59 (G): 0.461 ----- ----- -1.008 ----- -0.795 RESID 60 (N): 1.734 -0.139 ----- -1.200 -0.671 0.791 RESID 61 (G): 1.014 ----- ----- -2.491 ----- 1.326 RESID 62 (T): -1.334 -0.295 ----- -0.690 -5.406 0.066 RESID 63 (I): -4.882 -0.663 ----- 0.959 -1.407 0.459 RESID 64 (D): -1.835 -0.076 ----- -3.151 -4.278 0.209 RESID 65 (F): 1.854 -1.239 ----- -4.050 -2.981 0.310 RESID 67 (E): 2.812 -0.420 ----- -0.865 -3.411 -0.298 RESID 68 (F): 0.732 -0.514 ----- -2.477 -3.070 0.613 RESID 69 (L): -0.304 -0.449 ----- -2.914 -3.259 0.790 RESID 70 (T): 1.515 -0.219 ----- -3.074 -2.759 -0.687 RESID 71 (M): 2.874 -0.389 ----- -1.923 -2.066 0.114 RESID 72 (M): -0.781 -0.471 ----- -3.823 -3.603 0.299 RESID 73 (A): 0.120 -0.429 ----- -1.726 -3.741 0.016 RESID 74 (R): -1.120 -0.327 ----- -1.659 -1.659 -0.135 RESID 75 (K): -0.459 -0.171 ----- -3.183 -5.989 -0.267 RESID 76 (M): 6.458 -0.651 ----- -2.328 -4.937 0.471 RESID 77 (K): 1.580 -0.191 ----- -2.055 -5.551 -0.120 RESID 78 (D): 5.857 -0.405 ----- -2.561 -0.878 0.554 RESID 79 (T): -1.433 0.015 ----- -2.818 -0.427 0.025 RESID 80 (D): 0.674 -0.016 ----- -4.495 -4.437 0.221 RESID 81 (S): -0.983 -0.348 ----- -3.137 -2.983 -0.219 RESID 82 (E): 0.148 -0.405 ----- -1.871 0.434 0.181 RESID 83 (E): 1.055 -0.220 ----- -2.070 0.195 -0.575 RESID 84 (E): 0.601 -0.511 ----- -1.838 -3.729 0.328 RESID 85 (I): 2.955 -0.479 ----- -1.414 -3.148 0.621 RESID 86 (R): 1.210 -0.063 ----- -1.970 -2.755 0.439 RESID 87 (E): -0.388 -0.402 ----- -1.907 -3.686 0.433 RESID 88 (A): -1.578 -0.325 ----- -2.362 -3.545 -0.374 RESID 89 (F): 0.766 -1.290 ----- -0.363 -2.000 0.934 RESID 90 (R): -2.872 -0.328 ----- -1.603 -2.646 0.214 RESID 91 (V): 0.174 -0.610 ----- -1.525 -3.826 -0.187 RESID 92 (F): -1.650 -0.391 ----- -1.859 -1.693 -1.044 RESID 93 (D): -3.516 0.164 ----- -5.565 -4.402 0.079 RESID 94 (K): 1.462 -0.251 ----- -2.107 -3.006 -0.114 RESID 95 (D): -4.189 -0.078 ----- -4.176 -3.663 -0.145 RESID 96 (G): 1.589 ----- ----- -1.664 ----- -0.705 RESID 97 (N): 1.067 -0.256 ----- -3.326 -4.335 -0.051 RESID 98 (G): 5.296 ----- ----- -3.076 ----- 2.539 RESID 99 (Y): -3.308 -0.380 ----- -2.756 -0.406 -0.160 RESID 100 (I): 1.003 0.356 ----- -2.771 -0.584 1.176 RESID 101 (S): 0.083 -0.076 ----- -4.431 -0.373 0.934 RESID 102 (A): -0.085 -0.268 ----- -1.900 -3.129 0.947 RESID 103 (A): 0.314 -0.293 ----- -1.344 -3.179 -0.077 RESID 104 (E): -0.070 -0.309 ----- -1.923 -3.228 -0.016 RESID 105 (L): 0.643 -0.379 ----- -2.245 -2.848 -0.084 RESID 106 (R): -0.795 -0.145 ----- -3.210 0.929 1.160 RESID 107 (H): -0.500 -0.583 ----- -2.416 -3.157 -0.493 RESID 108 (V): -1.651 -0.223 ----- -2.290 -2.422 -0.843 RESID 109 (M): -3.434 0.135 ----- -5.521 -2.738 -0.313 RESID 110 (T): 4.001 -0.225 ----- -1.671 -1.822 0.367 RESID 111 (N): 4.045 -0.295 ----- -2.162 -3.406 0.643 RESID 112 (L): 1.461 0.049 ----- -3.580 -2.993 -0.243 RESID 113 (G): 2.896 ----- ----- -1.883 ----- -0.234 RESID 114 (E): -1.600 -0.227 ----- -3.172 -5.589 -0.545 RESID 115 (K): 2.972 -0.221 ----- -2.737 -2.992 0.176 RESID 116 (L): -1.293 -0.140 ----- -3.016 -2.311 -0.413 RESID 117 (T): -4.183 -0.001 ----- -3.912 -2.225 0.186 RESID 118 (D): 1.064 -0.375 ----- -2.523 -3.949 0.106 RESID 119 (E): 2.057 -0.304 ----- -0.858 -3.281 0.165 RESID 120 (E): 3.547 -0.376 ----- -1.131 -4.044 -0.437 RESID 121 (V): 8.587 -0.734 ----- 0.885 -3.037 0.549 RESID 122 (D): -0.997 -0.325 ----- -1.158 -2.166 -0.129 RESID 123 (E): 4.967 -0.624 ----- -0.034 -4.423 -0.303 RESID 124 (M): -0.728 -0.511 ----- -1.694 -5.312 -0.308 RESID 125 (I): 3.679 -0.687 ----- -2.725 -3.639 0.312 RESID 126 (R): -3.742 -0.110 ----- -2.769 -0.066 -0.504 RESID 127 (E): 1.847 -0.344 ----- -1.672 -2.358 -0.707 RESID 128 (A): -3.159 0.121 ----- -3.971 -1.060 -0.302 RESID 129 (D): -0.869 -0.368 ----- -4.876 -3.148 -0.544 RESID 130 (I): 2.336 -0.200 ----- -2.829 -2.705 -1.137 RESID 131 (D): -3.673 -0.143 ----- -4.102 -4.197 0.319 RESID 132 (G): 0.332 ----- ----- -0.632 ----- -0.820 RESID 133 (D): -0.318 -0.412 ----- -2.915 -4.810 0.125 RESID 134 (G): 3.801 ----- ----- -2.090 ----- 1.788 RESID 135 (Q): -2.575 0.312 ----- -4.114 -0.858 0.307 RESID 136 (V): -1.065 0.282 ----- -2.594 -2.473 0.881 RESID 137 (N): 6.015 0.171 ----- -2.658 -5.328 0.879 RESID 138 (Y): -2.078 -0.975 ----- -3.631 -0.760 -0.879 RESID 139 (E): -0.078 -0.284 ----- -2.016 -2.637 -1.017 RESID 140 (E): 0.109 -0.426 ----- -2.559 -3.600 0.267 RESID 141 (F): 4.084 -0.615 ----- -1.055 -1.589 0.401 RESID 142 (V): 0.823 -0.825 ----- -1.464 -3.321 0.462 RESID 143 (Q): -1.490 -0.303 ----- -2.143 -2.483 -0.348 RESID 144 (M): 2.109 -0.417 ----- -2.042 -4.032 -0.091 RESID 145 (M): -0.812 -0.695 ----- -3.327 -3.408 -0.036 RESID 146 (T): -6.013 -0.240 ----- -2.985 -2.225 -0.043 RESID 147 (A): 0.785 0.059 ----- -3.981 -2.755 -1.424 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 143 Average Difference: -0.145 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 154 Average Difference: 0.209 +/- 0.330 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: 2.638 ppm Count: 143 Average Difference: 2.322 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 3.233 ppm Count: 132 Average Difference: 2.817 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 143 Average Difference: -0.099 +/- 0.622 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 121.963 -3.843 RESID 3 (Q): HA 4.688 4.688 4.398 0.290 RESID 3 (Q): CA 53.500 53.500 55.532 -2.031 RESID 3 (Q): CB 29.475 29.475 29.644 -0.169 RESID 3 (Q): H 8.134 8.134 8.353 -0.219 RESID 4 (L): N 121.407 121.407 119.696 1.711 RESID 4 (L): HA 4.460 4.460 4.624 -0.164 RESID 4 (L): CA 51.650 51.650 54.436 -2.786 RESID 4 (L): CB 40.715 40.715 41.852 -1.137 RESID 4 (L): H 8.202 8.202 8.256 -0.054 RESID 5 (T): N 112.733 112.733 109.389 3.344 RESID 5 (T): HA 4.265 4.265 4.516 -0.251 RESID 5 (T): CA 59.433 59.433 60.584 -1.151 RESID 5 (T): CB 67.475 67.475 70.240 -2.765 RESID 5 (T): H 8.691 8.691 7.772 0.918 RESID 6 (E): N 119.971 119.971 119.823 0.148 RESID 6 (E): HA 3.854 3.854 3.950 -0.096 RESID 6 (E): CA 56.756 56.756 59.648 -2.892 RESID 6 (E): CB 26.508 26.508 29.287 -2.779 RESID 6 (E): H 8.953 8.953 8.871 0.082 RESID 7 (E): N 119.133 119.133 118.413 0.720 RESID 7 (E): HA 3.898 3.898 3.934 -0.036 RESID 7 (E): CA 56.756 56.756 59.068 -2.312 RESID 7 (E): CB 26.279 26.279 28.840 -2.561 RESID 7 (E): H 8.653 8.653 8.375 0.278 RESID 8 (Q): N 120.207 120.207 119.679 0.528 RESID 8 (Q): HA 3.957 3.957 4.505 -0.548 RESID 8 (Q): CA 57.099 57.099 58.464 -1.365 RESID 8 (Q): CB 26.737 26.737 28.564 -1.827 RESID 8 (Q): H 7.645 7.645 7.884 -0.239 RESID 9 (I): N 118.171 118.171 118.506 -0.335 RESID 9 (I): HA 3.354 3.354 3.800 -0.446 RESID 9 (I): CA 62.714 62.714 62.344 0.370 RESID 9 (I): CB 35.216 35.216 36.706 -1.490 RESID 9 (I): H 8.153 8.153 7.388 0.765 RESID 10 (A): N 120.124 120.124 119.607 0.517 RESID 10 (A): HA 3.966 3.966 4.196 -0.230 RESID 10 (A): CA 52.746 52.746 54.636 -1.890 RESID 10 (A): CB 15.165 15.165 19.638 -4.473 RESID 10 (A): H 7.835 7.835 8.503 -0.668 RESID 11 (E): N 119.983 119.983 115.144 4.839 RESID 11 (E): HA 3.904 3.904 4.765 -0.861 RESID 11 (E): CA 56.560 56.560 56.514 0.046 RESID 11 (E): CB 27.425 27.425 31.130 -3.705 RESID 11 (E): H 7.706 7.706 7.742 -0.036 RESID 12 (F): N 119.907 119.907 120.098 -0.191 RESID 12 (F): HA 4.726 4.726 4.371 0.355 RESID 12 (F): CA 55.839 55.839 61.200 -5.361 RESID 12 (F): CB 33.955 33.955 38.462 -4.507 RESID 12 (F): H 8.728 8.728 7.743 0.985 RESID 13 (K): N 121.208 121.208 119.657 1.551 RESID 13 (K): HA 3.904 3.904 4.098 -0.194 RESID 13 (K): CA 57.290 57.290 59.433 -2.143 RESID 13 (K): CB 30.174 30.174 32.144 -1.970 RESID 13 (K): H 9.161 9.161 7.966 1.195 RESID 14 (E): N 120.226 120.226 120.939 -0.713 RESID 14 (E): HA 3.953 3.953 4.177 -0.224 RESID 14 (E): CA 56.460 56.460 58.991 -2.531 RESID 14 (E): CB 26.623 26.623 29.396 -2.773 RESID 14 (E): H 7.980 7.980 8.017 -0.037 RESID 15 (A): N 120.572 120.572 121.382 -0.810 RESID 15 (A): HA 4.170 4.170 4.250 -0.080 RESID 15 (A): CA 52.750 52.750 54.914 -2.164 RESID 15 (A): CB 16.425 16.425 18.802 -2.377 RESID 15 (A): H 7.563 7.563 8.222 -0.659 RESID 16 (F): N 117.784 117.784 116.230 1.554 RESID 16 (F): HA 3.904 3.904 4.643 -0.739 RESID 16 (F): CA 59.540 59.540 60.401 -0.861 RESID 16 (F): CB 36.820 36.820 40.572 -3.752 RESID 16 (F): H 8.453 8.453 7.615 0.838 RESID 17 (S): N 110.774 110.774 114.998 -4.224 RESID 17 (S): HA 4.086 4.086 4.306 -0.220 RESID 17 (S): CA 58.560 58.560 60.761 -2.201 RESID 17 (S): CB 60.651 60.651 63.457 -2.806 RESID 17 (S): H 8.351 8.351 8.376 -0.025 RESID 18 (L): N 120.947 120.947 120.427 0.520 RESID 18 (L): HA 3.614 3.614 4.039 -0.425 RESID 18 (L): CA 55.839 55.839 57.726 -1.887 RESID 18 (L): CB 39.111 39.111 42.494 -3.383 RESID 18 (L): H 7.278 7.278 8.518 -1.240 RESID 19 (F): N 114.458 114.458 113.835 0.623 RESID 19 (F): HA 3.904 3.904 4.568 -0.664 RESID 19 (F): CA 56.870 56.870 57.961 -1.091 RESID 19 (F): CB 33.841 33.841 41.705 -7.864 RESID 19 (F): H 7.304 7.304 7.602 -0.298 RESID 20 (D): N 122.233 122.233 122.624 -0.391 RESID 20 (D): HA 4.874 4.874 4.584 0.290 RESID 20 (D): CA 50.454 50.454 54.674 -4.220 RESID 20 (D): CB 37.622 37.622 38.852 -1.230 RESID 20 (D): H 7.233 7.233 8.119 -0.886 RESID 21 (K): N 123.433 123.433 119.325 4.108 RESID 21 (K): HA 3.771 3.771 4.194 -0.423 RESID 21 (K): CA 56.025 56.025 56.869 -0.844 RESID 21 (K): CB 29.601 29.601 32.442 -2.841 RESID 21 (K): H 8.007 8.007 7.980 0.027 RESID 22 (D): N 116.890 116.890 120.153 -3.263 RESID 22 (D): HA 4.400 4.400 4.513 -0.113 RESID 22 (D): CA 50.683 50.683 55.007 -4.324 RESID 22 (D): CB 37.049 37.049 40.490 -3.441 RESID 22 (D): H 8.641 8.641 8.096 0.545 RESID 23 (G): N 110.068 110.068 107.309 2.759 RESID 23 (G): CA 43.745 43.745 45.336 -1.591 RESID 23 (G): H 7.938 7.938 8.090 -0.152 RESID 24 (D): N 120.219 120.219 119.363 0.856 RESID 24 (D): HA 4.367 4.367 4.839 -0.472 RESID 24 (D): CA 51.040 51.040 53.141 -2.101 RESID 24 (D): CB 37.438 37.438 41.103 -3.665 RESID 24 (D): H 8.723 8.723 8.015 0.708 RESID 25 (G): N 111.889 111.889 109.045 2.844 RESID 25 (G): CA 42.680 42.680 45.697 -3.017 RESID 25 (G): H 10.132 10.132 8.437 1.695 RESID 26 (T): N 109.844 109.844 118.180 -8.336 RESID 26 (T): HA 5.386 5.386 4.737 0.649 RESID 26 (T): CA 56.950 56.950 60.532 -3.582 RESID 26 (T): CB 70.234 70.234 72.310 -2.076 RESID 26 (T): H 7.507 7.507 7.885 -0.378 RESID 27 (I): N 110.289 110.289 117.256 -6.967 RESID 27 (I): HA 3.891 3.891 4.391 -0.499 RESID 27 (I): CA 58.360 58.360 58.776 -0.416 RESID 27 (I): CB 35.559 35.559 39.089 -3.530 RESID 27 (I): H 8.191 8.191 8.083 0.108 RESID 28 (T): N 110.507 110.507 114.409 -3.902 RESID 28 (T): HA 4.895 4.895 4.087 0.808 RESID 28 (T): CA 57.787 57.787 62.742 -4.955 RESID 28 (T): CB 68.099 68.099 69.327 -1.228 RESID 28 (T): H 8.265 8.265 8.293 -0.028 RESID 29 (T): N 112.331 112.331 116.228 -3.897 RESID 29 (T): HA 3.941 3.941 3.854 0.087 RESID 29 (T): CA 63.840 63.840 66.079 -2.239 RESID 29 (T): CB 65.807 65.807 68.511 -2.704 RESID 29 (T): H 8.225 8.225 8.491 -0.266 RESID 30 (K): N 118.985 118.985 120.563 -1.578 RESID 30 (K): HA 3.965 3.965 4.028 -0.063 RESID 30 (K): CA 55.839 55.839 58.891 -3.052 RESID 30 (K): CB 29.372 29.372 31.876 -2.504 RESID 30 (K): H 7.559 7.559 8.586 -1.027 RESID 31 (E): N 117.233 117.233 118.163 -0.930 RESID 31 (E): HA 3.965 3.965 4.071 -0.106 RESID 31 (E): CA 57.140 57.140 57.235 -0.095 RESID 31 (E): CB 26.393 26.393 30.180 -3.787 RESID 31 (E): H 7.431 7.431 7.203 0.228 RESID 32 (L): N 120.701 120.701 122.610 -1.909 RESID 32 (L): HA 3.880 3.880 3.881 -0.001 RESID 32 (L): CA 55.520 55.520 58.069 -2.549 RESID 32 (L): CB 39.226 39.226 41.639 -2.413 RESID 32 (L): H 7.270 7.270 8.124 -0.854 RESID 33 (G): N 105.217 105.217 104.655 0.562 RESID 33 (G): CA 45.642 45.642 47.553 -1.911 RESID 33 (G): H 8.737 8.737 7.961 0.776 RESID 34 (T): N 118.196 118.196 118.481 -0.285 RESID 34 (T): HA 3.916 3.916 3.994 -0.078 RESID 34 (T): CA 63.859 63.859 66.011 -2.152 RESID 34 (T): CB 65.807 65.807 68.568 -2.761 RESID 34 (T): H 7.446 7.446 7.424 0.022 RESID 35 (V): N 122.546 122.546 122.061 0.485 RESID 35 (V): HA 3.373 3.373 3.888 -0.515 RESID 35 (V): CA 64.088 64.088 65.668 -1.580 RESID 35 (V): CB 28.799 28.799 31.344 -2.545 RESID 35 (V): H 7.889 7.889 7.689 0.200 RESID 36 (M): N 118.307 118.307 118.141 0.166 RESID 36 (M): HA 3.880 3.880 4.418 -0.538 RESID 36 (M): CA 56.870 56.870 56.919 -0.049 RESID 36 (M): CB 26.279 26.279 32.190 -5.911 RESID 36 (M): H 8.386 8.386 8.099 0.287 RESID 37 (R): N 119.233 119.233 118.669 0.564 RESID 37 (R): HA 3.904 3.904 4.585 -0.681 RESID 37 (R): CA 56.170 56.170 58.372 -2.202 RESID 37 (R): CB 27.310 27.310 30.294 -2.984 RESID 37 (R): H 8.451 8.451 8.255 0.196 RESID 38 (S): N 118.720 118.720 117.050 1.670 RESID 38 (S): HA 4.176 4.176 4.330 -0.154 RESID 38 (S): CA 59.250 59.250 60.993 -1.743 RESID 38 (S): CB 67.411 67.411 62.979 4.432 RESID 38 (S): H 8.040 8.040 8.360 -0.320 RESID 39 (L): N 120.896 120.896 119.844 1.052 RESID 39 (L): HA 4.460 4.460 4.496 -0.036 RESID 39 (L): CA 51.330 51.330 54.853 -3.523 RESID 39 (L): CB 40.257 40.257 42.451 -2.194 RESID 39 (L): H 7.263 7.263 7.432 -0.169 RESID 40 (G): N 106.917 106.917 106.372 0.545 RESID 40 (G): CA 42.880 42.880 44.813 -1.933 RESID 40 (G): H 7.841 7.841 7.960 -0.119 RESID 41 (Q): N 117.171 117.171 119.386 -2.215 RESID 41 (Q): HA 4.243 4.243 4.252 -0.009 RESID 41 (Q): CA 52.631 52.631 55.762 -3.131 RESID 41 (Q): CB 30.747 30.747 29.546 1.201 RESID 41 (Q): H 7.687 7.687 7.732 -0.045 RESID 42 (N): N 116.423 116.423 121.997 -5.574 RESID 42 (N): HA 5.016 5.016 5.086 -0.070 RESID 42 (N): CA 48.640 48.640 49.902 -1.262 RESID 42 (N): CB 36.591 36.591 39.156 -2.565 RESID 42 (N): H 8.601 8.601 8.642 -0.041 RESID 44 (T): N 113.033 113.033 114.927 -1.894 RESID 44 (T): HA 4.279 4.279 4.521 -0.242 RESID 44 (T): CA 57.640 57.640 60.789 -3.149 RESID 44 (T): CB 68.328 68.328 70.333 -2.005 RESID 44 (T): H 8.711 8.711 8.395 0.316 RESID 45 (E): N 120.233 120.233 123.082 -2.849 RESID 45 (E): HA 3.892 3.892 4.203 -0.311 RESID 45 (E): CA 56.756 56.756 59.144 -2.388 RESID 45 (E): CB 26.393 26.393 29.508 -3.115 RESID 45 (E): H 8.781 8.781 8.891 -0.110 RESID 46 (A): N 120.833 120.833 122.409 -1.576 RESID 46 (A): HA 3.868 3.868 4.209 -0.341 RESID 46 (A): CA 52.310 52.310 54.711 -2.401 RESID 46 (A): CB 15.394 15.394 18.429 -3.035 RESID 46 (A): H 8.251 8.251 8.147 0.104 RESID 47 (E): N 118.672 118.672 118.039 0.633 RESID 47 (E): HA 3.965 3.965 4.104 -0.139 RESID 47 (E): CA 56.641 56.641 58.760 -2.119 RESID 47 (E): CB 26.623 26.623 29.480 -2.857 RESID 47 (E): H 7.668 7.668 8.530 -0.862 RESID 48 (L): N 119.645 119.645 119.283 0.362 RESID 48 (L): HA 3.892 3.892 4.161 -0.269 RESID 48 (L): CA 55.610 55.610 57.704 -2.094 RESID 48 (L): CB 39.340 39.340 41.499 -2.159 RESID 48 (L): H 8.244 8.244 7.669 0.575 RESID 49 (Q): N 117.446 117.446 116.890 0.556 RESID 49 (Q): HA 3.892 3.892 4.277 -0.385 RESID 49 (Q): CA 56.756 56.756 57.787 -1.031 RESID 49 (Q): CB 26.508 26.508 29.005 -2.497 RESID 49 (Q): H 7.980 7.980 7.758 0.222 RESID 50 (D): N 118.733 118.733 120.575 -1.842 RESID 50 (D): HA 4.267 4.267 4.577 -0.310 RESID 50 (D): CA 54.700 54.700 56.669 -1.969 RESID 50 (D): CB 37.622 37.622 41.553 -3.931 RESID 50 (D): H 7.761 7.761 7.671 0.090 RESID 51 (M): N 118.996 118.996 118.570 0.426 RESID 51 (M): HA 3.892 3.892 4.475 -0.583 RESID 51 (M): CA 56.560 56.560 56.764 -0.204 RESID 51 (M): CB 29.601 29.601 32.702 -3.101 RESID 51 (M): H 7.900 7.900 8.395 -0.495 RESID 52 (I): N 118.833 118.833 120.143 -1.310 RESID 52 (I): HA 3.348 3.348 3.762 -0.414 RESID 52 (I): CA 62.484 62.484 64.106 -1.623 RESID 52 (I): CB 35.330 35.330 37.527 -2.197 RESID 52 (I): H 8.261 8.261 7.608 0.653 RESID 53 (N): N 117.296 117.296 116.500 0.796 RESID 53 (N): HA 4.243 4.243 4.470 -0.227 RESID 53 (N): CA 53.090 53.090 55.884 -2.794 RESID 53 (N): CB 35.330 35.330 38.732 -3.402 RESID 53 (N): H 8.186 8.186 7.598 0.588 RESID 54 (E): N 117.133 117.133 118.403 -1.270 RESID 54 (E): HA 3.965 3.965 4.170 -0.205 RESID 54 (E): CA 56.412 56.412 58.488 -2.076 RESID 54 (E): CB 26.508 26.508 30.276 -3.768 RESID 54 (E): H 7.501 7.501 7.640 -0.139 RESID 55 (V): N 112.928 112.928 118.481 -5.553 RESID 55 (V): HA 4.194 4.194 3.982 0.212 RESID 55 (V): CA 59.505 59.505 65.719 -6.214 RESID 55 (V): CB 30.174 30.174 32.346 -2.172 RESID 55 (V): H 7.575 7.575 8.383 -0.808 RESID 56 (D): N 121.771 121.771 119.907 1.864 RESID 56 (D): HA 4.388 4.388 4.493 -0.105 RESID 56 (D): CA 50.990 50.990 54.224 -3.234 RESID 56 (D): CB 36.820 36.820 39.209 -2.389 RESID 56 (D): H 8.401 8.401 7.922 0.479 RESID 57 (A): N 124.771 124.771 121.340 3.431 RESID 57 (A): HA 4.001 4.001 4.281 -0.280 RESID 57 (A): CA 52.402 52.402 53.374 -0.972 RESID 57 (A): CB 15.280 15.280 19.291 -4.011 RESID 57 (A): H 8.097 8.097 8.152 -0.055 RESID 58 (D): N 114.518 114.518 119.340 -4.822 RESID 58 (D): HA 4.400 4.400 4.638 -0.238 RESID 58 (D): CA 50.798 50.798 54.245 -3.447 RESID 58 (D): CB 36.934 36.934 41.718 -4.785 RESID 58 (D): H 8.376 8.376 7.888 0.488 RESID 59 (G): N 108.798 108.798 108.008 0.790 RESID 59 (G): CA 44.490 44.490 45.400 -0.910 RESID 59 (G): H 7.827 7.827 8.508 -0.681 RESID 60 (N): N 119.696 119.696 118.198 1.498 RESID 60 (N): HA 4.688 4.688 4.686 0.002 RESID 60 (N): CA 51.943 51.943 53.127 -1.185 RESID 60 (N): CB 38.424 38.424 39.670 -1.246 RESID 60 (N): H 9.253 9.253 8.210 1.043 RESID 61 (G): N 110.108 110.108 110.266 -0.158 RESID 61 (G): CA 42.870 42.870 46.066 -3.196 RESID 61 (G): H 10.004 10.004 8.179 1.825 RESID 62 (T): N 110.533 110.533 113.311 -2.778 RESID 62 (T): HA 4.629 4.629 4.699 -0.070 RESID 62 (T): CA 59.162 59.162 60.782 -1.620 RESID 62 (T): CB 67.526 67.526 72.485 -4.959 RESID 62 (T): H 7.481 7.481 7.425 0.056 RESID 63 (I): N 118.533 118.533 121.323 -2.790 RESID 63 (I): HA 3.783 3.783 4.241 -0.458 RESID 63 (I): CA 60.537 60.537 58.905 1.632 RESID 63 (I): CB 36.018 36.018 39.705 -3.687 RESID 63 (I): H 8.820 8.820 7.928 0.892 RESID 64 (D): N 122.928 122.928 120.432 2.496 RESID 64 (D): HA 4.327 4.327 5.290 -0.963 RESID 64 (D): CA 51.027 51.027 53.167 -2.140 RESID 64 (D): CB 37.278 37.278 44.196 -6.918 RESID 64 (D): H 8.380 8.380 8.203 0.177 RESID 65 (F): N 118.559 118.559 119.793 -1.234 RESID 65 (F): HA 3.880 3.880 5.264 -1.384 RESID 65 (F): CA 56.870 56.870 60.512 -3.642 RESID 65 (F): CB 33.497 33.497 36.213 -2.716 RESID 65 (F): H 8.559 8.559 8.351 0.208 RESID 67 (E): N 117.546 117.546 114.793 2.753 RESID 67 (E): HA 3.904 3.904 4.277 -0.373 RESID 67 (E): CA 56.870 56.870 57.488 -0.618 RESID 67 (E): CB 26.623 26.623 30.833 -4.210 RESID 67 (E): H 7.995 7.995 8.099 -0.104 RESID 68 (F): N 122.032 122.032 119.593 2.439 RESID 68 (F): HA 3.904 3.904 4.436 -0.532 RESID 68 (F): CA 59.047 59.047 59.955 -0.908 RESID 68 (F): CB 36.934 36.934 39.413 -2.479 RESID 68 (F): H 8.377 8.377 7.711 0.666 RESID 69 (L): N 118.488 118.488 119.754 -1.266 RESID 69 (L): HA 3.179 3.179 3.257 -0.078 RESID 69 (L): CA 55.158 55.158 56.568 -1.410 RESID 69 (L): CB 38.195 38.195 40.871 -2.676 RESID 69 (L): H 8.393 8.393 7.088 1.305 RESID 70 (T): N 115.208 115.208 115.169 0.039 RESID 70 (T): HA 3.638 3.638 3.770 -0.132 RESID 70 (T): CA 63.630 63.630 66.016 -2.386 RESID 70 (T): CB 65.578 65.578 68.387 -2.809 RESID 70 (T): H 7.658 7.658 8.047 -0.389 RESID 71 (M): N 121.221 121.221 118.275 2.946 RESID 71 (M): HA 3.892 3.892 4.232 -0.340 RESID 71 (M): CA 56.303 56.303 57.374 -1.071 RESID 71 (M): CB 29.831 29.831 31.614 -1.783 RESID 71 (M): H 7.653 7.653 7.579 0.074 RESID 72 (M): N 117.459 117.459 117.040 0.419 RESID 72 (M): HA 3.892 3.892 4.322 -0.430 RESID 72 (M): CA 53.777 53.777 56.605 -2.828 RESID 72 (M): CB 29.029 29.029 31.538 -2.509 RESID 72 (M): H 7.956 7.956 7.425 0.531 RESID 73 (A): N 120.856 120.856 121.873 -1.017 RESID 73 (A): HA 3.868 3.868 4.127 -0.259 RESID 73 (A): CA 52.402 52.402 54.576 -2.174 RESID 73 (A): CB 15.280 15.280 18.965 -3.684 RESID 73 (A): H 8.230 8.230 7.890 0.340 RESID 74 (R): N 116.530 116.530 117.029 -0.499 RESID 74 (R): HA 3.892 3.892 4.152 -0.260 RESID 74 (R): CA 56.297 56.297 58.686 -2.389 RESID 74 (R): CB 27.997 27.997 29.825 -1.828 RESID 74 (R): H 7.409 7.409 8.384 -0.975 RESID 75 (K): N 118.008 118.008 120.171 -2.163 RESID 75 (K): HA 3.965 3.965 4.164 -0.199 RESID 75 (K): CA 55.495 55.495 58.789 -3.294 RESID 75 (K): CB 26.279 26.279 32.473 -6.194 RESID 75 (K): H 7.657 7.657 7.684 -0.027 RESID 76 (M): N 117.646 117.646 113.046 4.600 RESID 76 (M): HA 4.146 4.146 4.697 -0.551 RESID 76 (M): CA 53.947 53.947 57.721 -3.774 RESID 76 (M): CB 29.487 29.487 34.565 -5.078 RESID 76 (M): H 7.883 7.883 7.472 0.411 RESID 77 (K): N 120.334 120.334 118.593 1.741 RESID 77 (K): HA 3.941 3.941 4.155 -0.214 RESID 77 (K): CA 56.526 56.526 58.447 -1.921 RESID 77 (K): CB 27.425 27.425 32.668 -5.243 RESID 77 (K): H 7.658 7.658 8.188 -0.530 RESID 78 (D): N 121.733 121.733 117.895 3.838 RESID 78 (D): HA 4.194 4.194 4.724 -0.530 RESID 78 (D): CA 52.516 52.516 55.776 -3.260 RESID 78 (D): CB 40.028 40.028 42.089 -2.061 RESID 78 (D): H 8.212 8.212 7.647 0.565 RESID 79 (T): N 114.651 114.651 116.523 -1.872 RESID 79 (T): HA 4.170 4.170 4.272 -0.102 RESID 79 (T): CA 59.391 59.391 61.712 -2.321 RESID 79 (T): CB 67.067 67.067 67.503 -0.436 RESID 79 (T): H 8.048 8.048 8.145 -0.097 RESID 80 (D): N 122.484 122.484 120.544 1.940 RESID 80 (D): HA 4.363 4.363 4.392 -0.029 RESID 80 (D): CA 50.850 50.850 55.055 -4.205 RESID 80 (D): CB 36.705 36.705 41.385 -4.680 RESID 80 (D): H 8.432 8.432 7.867 0.565 RESID 81 (S): N 117.135 117.135 117.910 -0.775 RESID 81 (S): HA 4.267 4.267 4.587 -0.320 RESID 81 (S): CA 56.870 56.870 59.976 -3.106 RESID 81 (S): CB 60.884 60.884 63.589 -2.705 RESID 81 (S): H 8.403 8.403 8.692 -0.289 RESID 82 (E): N 121.723 121.723 120.630 1.093 RESID 82 (E): HA 3.883 3.883 4.377 -0.494 RESID 82 (E): CA 56.707 56.707 58.566 -1.859 RESID 82 (E): CB 29.831 29.831 29.432 0.399 RESID 82 (E): H 8.443 8.443 8.196 0.247 RESID 83 (E): N 119.259 119.259 118.100 1.159 RESID 83 (E): HA 3.883 3.883 4.139 -0.256 RESID 83 (E): CA 56.606 56.606 58.793 -2.187 RESID 83 (E): CB 29.364 29.364 29.323 0.041 RESID 83 (E): H 8.118 8.118 8.822 -0.704 RESID 84 (E): N 118.060 118.060 117.474 0.586 RESID 84 (E): HA 3.871 3.871 4.381 -0.510 RESID 84 (E): CA 56.606 56.606 58.528 -1.922 RESID 84 (E): CB 25.817 25.817 29.195 -3.378 RESID 84 (E): H 8.212 8.212 7.840 0.372 RESID 85 (I): N 120.736 120.736 118.353 2.383 RESID 85 (I): HA 3.678 3.678 4.204 -0.526 RESID 85 (I): CA 62.484 62.484 63.639 -1.155 RESID 85 (I): CB 35.445 35.445 38.627 -3.182 RESID 85 (I): H 7.964 7.964 7.260 0.704 RESID 86 (R): N 121.452 121.452 119.674 1.778 RESID 86 (R): HA 3.989 3.989 4.286 -0.297 RESID 86 (R): CA 56.985 56.985 59.259 -2.274 RESID 86 (R): CB 26.856 26.856 29.409 -2.553 RESID 86 (R): H 8.351 8.351 8.348 0.003 RESID 87 (E): N 118.288 118.288 119.058 -0.770 RESID 87 (E): HA 3.861 3.861 4.313 -0.452 RESID 87 (E): CA 56.606 56.606 58.547 -1.941 RESID 87 (E): CB 25.817 25.817 29.528 -3.711 RESID 87 (E): H 8.238 8.238 7.956 0.282 RESID 88 (A): N 120.408 120.408 121.709 -1.301 RESID 88 (A): HA 4.013 4.013 4.288 -0.275 RESID 88 (A): CA 52.263 52.263 54.598 -2.335 RESID 88 (A): CB 15.080 15.080 18.450 -3.370 RESID 88 (A): H 7.960 7.960 8.366 -0.406 RESID 89 (F): N 118.123 118.123 116.741 1.382 RESID 89 (F): HA 3.058 3.058 4.139 -1.081 RESID 89 (F): CA 59.703 59.703 60.472 -0.769 RESID 89 (F): CB 36.774 36.774 38.685 -1.911 RESID 89 (F): H 8.498 8.498 7.575 0.923 RESID 90 (R): N 116.002 116.002 118.930 -2.928 RESID 90 (R): HA 3.892 3.892 4.210 -0.318 RESID 90 (R): CA 56.168 56.168 57.887 -1.719 RESID 90 (R): CB 27.654 27.654 30.177 -2.523 RESID 90 (R): H 7.860 7.860 7.687 0.173 RESID 91 (V): N 118.008 118.008 117.809 0.199 RESID 91 (V): HA 3.243 3.243 3.893 -0.650 RESID 91 (V): CA 63.357 63.357 65.760 -2.403 RESID 91 (V): CB 28.444 28.444 32.496 -4.052 RESID 91 (V): H 7.300 7.300 7.507 -0.207 RESID 92 (F): N 113.024 113.024 115.581 -2.557 RESID 92 (F): HA 3.967 3.967 4.416 -0.449 RESID 92 (F): CA 57.558 57.558 59.825 -2.267 RESID 92 (F): CB 38.838 38.838 40.961 -2.123 RESID 92 (F): H 6.805 6.805 7.741 -0.936 RESID 93 (D): N 116.393 116.393 119.890 -3.497 RESID 93 (D): HA 4.496 4.496 4.638 -0.142 RESID 93 (D): CA 49.525 49.525 55.220 -5.695 RESID 93 (D): CB 35.788 35.788 40.207 -4.419 RESID 93 (D): H 8.018 8.018 8.055 -0.037 RESID 94 (K): N 125.158 125.158 125.329 -0.171 RESID 94 (K): HA 3.892 3.892 4.222 -0.330 RESID 94 (K): CA 56.183 56.183 58.222 -2.039 RESID 94 (K): CB 29.945 29.945 32.947 -3.002 RESID 94 (K): H 7.721 7.721 8.833 -1.112 RESID 95 (D): N 113.893 113.893 118.561 -4.668 RESID 95 (D): HA 4.415 4.415 4.496 -0.081 RESID 95 (D): CA 50.683 50.683 54.700 -4.017 RESID 95 (D): CB 36.774 36.774 40.914 -4.140 RESID 95 (D): H 8.156 8.156 8.196 -0.040 RESID 96 (G): N 108.799 108.799 107.208 1.591 RESID 96 (G): CA 44.344 44.344 46.173 -1.829 RESID 96 (G): H 7.717 7.717 8.494 -0.777 RESID 97 (N): N 119.381 119.381 118.413 0.968 RESID 97 (N): HA 4.500 4.500 4.764 -0.264 RESID 97 (N): CA 49.916 49.916 52.953 -3.037 RESID 97 (N): CB 35.183 35.183 39.278 -4.095 RESID 97 (N): H 8.312 8.312 8.218 0.094 RESID 98 (G): N 112.330 112.330 107.443 4.887 RESID 98 (G): CA 42.434 42.434 45.402 -2.968 RESID 98 (G): H 10.555 10.555 7.869 2.687 RESID 99 (Y): N 116.075 116.075 119.669 -3.594 RESID 99 (Y): HA 4.871 4.871 5.172 -0.301 RESID 99 (Y): CA 53.582 53.582 55.625 -2.043 RESID 99 (Y): CB 39.981 39.981 39.167 0.814 RESID 99 (Y): H 7.650 7.650 7.444 0.206 RESID 100 (I): N 126.834 126.834 126.144 0.690 RESID 100 (I): HA 4.493 4.493 4.417 0.076 RESID 100 (I): CA 58.616 58.616 61.361 -2.745 RESID 100 (I): CB 35.903 35.903 36.600 -0.697 RESID 100 (I): H 10.037 10.037 8.963 1.074 RESID 101 (S): N 123.486 123.486 122.729 0.757 RESID 101 (S): HA 4.738 4.738 4.324 0.414 RESID 101 (S): CA 52.897 52.897 58.666 -5.769 RESID 101 (S): CB 64.134 64.134 64.614 -0.479 RESID 101 (S): H 8.904 8.904 8.993 -0.089 RESID 102 (A): N 122.796 122.796 124.583 -1.787 RESID 102 (A): HA 3.747 3.747 4.082 -0.335 RESID 102 (A): CA 53.093 53.093 54.843 -1.750 RESID 102 (A): CB 15.114 15.114 18.499 -3.385 RESID 102 (A): H 9.246 9.246 8.351 0.895 RESID 103 (A): N 118.362 118.362 118.927 -0.565 RESID 103 (A): HA 3.861 3.861 4.164 -0.303 RESID 103 (A): CA 52.409 52.409 53.636 -1.227 RESID 103 (A): CB 15.456 15.456 18.797 -3.341 RESID 103 (A): H 8.214 8.214 8.320 -0.106 RESID 104 (E): N 120.187 120.187 119.889 0.298 RESID 104 (E): HA 3.904 3.904 4.157 -0.253 RESID 104 (E): CA 56.563 56.563 59.096 -2.533 RESID 104 (E): CB 26.400 26.400 29.925 -3.526 RESID 104 (E): H 7.864 7.864 7.820 0.044 RESID 105 (L): N 121.050 121.050 119.332 1.718 RESID 105 (L): HA 3.892 3.892 4.343 -0.451 RESID 105 (L): CA 55.732 55.732 58.302 -2.570 RESID 105 (L): CB 39.340 39.340 41.552 -2.212 RESID 105 (L): H 8.341 8.341 8.259 0.082 RESID 106 (R): N 118.494 118.494 120.050 -1.556 RESID 106 (R): HA 3.904 3.904 4.110 -0.206 RESID 106 (R): CA 55.724 55.724 58.849 -3.125 RESID 106 (R): CB 29.945 29.945 29.286 0.659 RESID 106 (R): H 8.852 8.852 7.718 1.134 RESID 107 (H): N 118.921 118.921 119.723 -0.802 RESID 107 (H): HA 3.876 3.876 4.465 -0.589 RESID 107 (H): CA 56.807 56.807 59.181 -2.374 RESID 107 (H): CB 27.198 27.198 29.531 -2.333 RESID 107 (H): H 8.045 8.045 8.523 -0.478 RESID 108 (V): N 118.991 118.991 120.581 -1.590 RESID 108 (V): HA 3.385 3.385 3.456 -0.071 RESID 108 (V): CA 64.285 64.285 66.646 -2.361 RESID 108 (V): CB 28.908 28.908 31.008 -2.100 RESID 108 (V): H 7.766 7.766 8.520 -0.754 RESID 109 (M): N 115.789 115.789 119.056 -3.267 RESID 109 (M): HA 4.139 4.139 3.976 0.163 RESID 109 (M): CA 54.461 54.461 59.872 -5.411 RESID 109 (M): CB 29.706 29.706 32.412 -2.706 RESID 109 (M): H 8.333 8.333 8.318 0.015 RESID 110 (T): N 116.700 116.700 113.282 3.418 RESID 110 (T): HA 3.935 3.935 4.137 -0.202 RESID 110 (T): CA 63.845 63.845 64.686 -0.841 RESID 110 (T): CB 66.072 66.072 68.431 -2.359 RESID 110 (T): H 8.603 8.603 8.338 0.265 RESID 111 (N): N 123.354 123.354 119.195 4.159 RESID 111 (N): HA 4.242 4.242 4.516 -0.274 RESID 111 (N): CA 53.093 53.093 55.375 -2.282 RESID 111 (N): CB 35.292 35.292 38.656 -3.364 RESID 111 (N): H 7.991 7.991 7.282 0.709 RESID 112 (L): N 118.291 118.291 117.807 0.484 RESID 112 (L): HA 4.182 4.182 4.199 -0.017 RESID 112 (L): CA 52.653 52.653 56.102 -3.449 RESID 112 (L): CB 39.738 39.738 42.693 -2.955 RESID 112 (L): H 7.754 7.754 8.037 -0.283 RESID 113 (G): N 106.894 106.894 104.638 2.256 RESID 113 (G): CA 42.536 42.536 44.590 -2.054 RESID 113 (G): H 7.778 7.778 8.133 -0.355 RESID 114 (E): N 119.776 119.776 121.428 -1.652 RESID 114 (E): HA 4.267 4.267 4.489 -0.222 RESID 114 (E): CA 52.067 52.067 55.258 -3.191 RESID 114 (E): CB 26.616 26.616 32.162 -5.546 RESID 114 (E): H 7.957 7.957 8.493 -0.536 RESID 115 (K): N 124.429 124.429 121.660 2.769 RESID 115 (K): HA 4.255 4.255 4.472 -0.217 RESID 115 (K): CA 52.848 52.848 55.539 -2.691 RESID 115 (K): CB 30.518 30.518 33.521 -3.003 RESID 115 (K): H 8.591 8.591 8.418 0.173 RESID 116 (L): N 124.724 124.724 125.020 -0.296 RESID 116 (L): HA 4.690 4.690 4.849 -0.159 RESID 116 (L): CA 51.089 51.089 53.672 -2.583 RESID 116 (L): CB 42.588 42.588 44.270 -1.682 RESID 116 (L): H 8.066 8.066 8.441 -0.375 RESID 117 (T): N 113.912 113.912 118.559 -4.647 RESID 117 (T): HA 4.302 4.302 4.356 -0.054 RESID 117 (T): CA 57.834 57.834 61.073 -3.239 RESID 117 (T): CB 68.580 68.580 70.819 -2.239 RESID 117 (T): H 9.165 9.165 8.910 0.255 RESID 118 (D): N 120.787 120.787 120.332 0.455 RESID 118 (D): HA 4.061 4.061 4.464 -0.403 RESID 118 (D): CA 55.243 55.243 57.923 -2.680 RESID 118 (D): CB 37.002 37.002 41.003 -4.001 RESID 118 (D): H 8.860 8.860 8.739 0.121 RESID 119 (E): N 119.091 119.091 117.615 1.476 RESID 119 (E): HA 3.892 3.892 4.246 -0.354 RESID 119 (E): CA 57.149 57.149 57.646 -0.497 RESID 119 (E): CB 25.931 25.931 29.321 -3.390 RESID 119 (E): H 8.618 8.618 8.515 0.103 RESID 120 (E): N 120.037 120.037 117.687 2.350 RESID 120 (E): HA 3.880 3.880 4.217 -0.337 RESID 120 (E): CA 56.319 56.319 57.706 -1.387 RESID 120 (E): CB 25.830 25.830 29.744 -3.913 RESID 120 (E): H 7.659 7.659 8.459 -0.800 RESID 121 (V): N 122.512 122.512 114.420 8.092 RESID 121 (V): HA 3.385 3.385 4.104 -0.719 RESID 121 (V): CA 64.090 64.090 63.754 0.336 RESID 121 (V): CB 28.680 28.680 32.131 -3.451 RESID 121 (V): H 7.887 7.887 7.335 0.552 RESID 122 (D): N 119.993 119.993 122.407 -2.414 RESID 122 (D): HA 4.157 4.157 4.536 -0.379 RESID 122 (D): CA 54.901 54.901 56.226 -1.325 RESID 122 (D): CB 37.572 37.572 39.668 -2.096 RESID 122 (D): H 7.973 7.973 8.468 -0.495 RESID 123 (E): N 119.521 119.521 114.274 5.247 RESID 123 (E): HA 3.880 3.880 4.481 -0.601 RESID 123 (E): CA 56.612 56.612 56.716 -0.104 RESID 123 (E): CB 26.172 26.172 30.608 -4.436 RESID 123 (E): H 7.903 7.903 8.238 -0.335 RESID 124 (M): N 118.961 118.961 119.425 -0.464 RESID 124 (M): HA 3.892 3.892 4.391 -0.499 RESID 124 (M): CA 56.905 56.905 58.808 -1.903 RESID 124 (M): CB 29.250 29.250 34.536 -5.286 RESID 124 (M): H 7.496 7.496 7.722 -0.226 RESID 125 (I): N 117.801 117.801 115.931 1.870 RESID 125 (I): HA 3.409 3.409 3.978 -0.569 RESID 125 (I): CA 60.131 60.131 63.134 -3.003 RESID 125 (I): CB 33.240 33.240 36.505 -3.265 RESID 125 (I): H 7.762 7.762 7.525 0.237 RESID 126 (R): N 117.729 117.729 120.017 -2.288 RESID 126 (R): HA 3.883 3.883 4.014 -0.131 RESID 126 (R): CA 56.673 56.673 59.606 -2.933 RESID 126 (R): CB 29.478 29.478 29.744 -0.266 RESID 126 (R): H 8.055 8.055 8.604 -0.549 RESID 127 (E): N 117.539 117.539 115.485 2.054 RESID 127 (E): HA 3.861 3.861 4.175 -0.314 RESID 127 (E): CA 56.319 56.319 58.062 -1.743 RESID 127 (E): CB 26.286 26.286 29.308 -3.022 RESID 127 (E): H 7.700 7.700 8.323 -0.623 RESID 128 (A): N 116.677 116.677 119.492 -2.815 RESID 128 (A): HA 4.500 4.500 4.436 0.064 RESID 128 (A): CA 48.205 48.205 51.642 -3.437 RESID 128 (A): CB 19.633 19.633 21.043 -1.410 RESID 128 (A): H 7.223 7.223 7.623 -0.400 RESID 129 (D): N 118.030 118.030 119.346 -1.316 RESID 129 (D): HA 4.460 4.460 4.698 -0.238 RESID 129 (D): CA 51.485 51.485 56.169 -4.684 RESID 129 (D): CB 38.195 38.195 41.702 -3.507 RESID 129 (D): H 7.895 7.895 8.565 -0.670 RESID 130 (I): N 127.693 127.693 125.735 1.958 RESID 130 (I): HA 3.797 3.797 4.143 -0.346 RESID 130 (I): CA 60.522 60.522 62.339 -1.817 RESID 130 (I): CB 36.090 36.090 38.174 -2.084 RESID 130 (I): H 8.148 8.148 9.181 -1.033 RESID 131 (D): N 116.409 116.409 119.431 -3.022 RESID 131 (D): HA 4.376 4.376 4.627 -0.251 RESID 131 (D): CA 51.187 51.187 54.857 -3.670 RESID 131 (D): CB 37.468 37.468 42.267 -4.799 RESID 131 (D): H 8.288 8.288 7.974 0.314 RESID 132 (G): N 108.363 108.363 108.834 -0.471 RESID 132 (G): CA 44.638 44.638 45.200 -0.562 RESID 132 (G): H 7.630 7.630 8.027 -0.397 RESID 133 (D): N 120.183 120.183 120.278 -0.095 RESID 133 (D): HA 4.329 4.329 4.663 -0.334 RESID 133 (D): CA 50.942 50.942 54.183 -3.241 RESID 133 (D): CB 37.458 37.458 41.914 -4.457 RESID 133 (D): H 8.298 8.298 8.074 0.224 RESID 134 (G): N 112.149 112.149 107.330 4.819 RESID 134 (G): CA 43.122 43.122 45.025 -1.903 RESID 134 (G): H 10.079 10.079 8.069 2.010 RESID 135 (Q): N 115.069 115.069 117.759 -2.690 RESID 135 (Q): HA 4.844 4.844 4.553 0.291 RESID 135 (Q): CA 50.454 50.454 54.637 -4.183 RESID 135 (Q): CB 30.614 30.614 31.844 -1.230 RESID 135 (Q): H 7.922 7.922 7.585 0.337 RESID 136 (V): N 125.107 125.107 126.221 -1.114 RESID 136 (V): HA 5.096 5.096 4.691 0.405 RESID 136 (V): CA 58.713 58.713 61.152 -2.439 RESID 136 (V): CB 31.416 31.416 33.159 -1.743 RESID 136 (V): H 9.046 9.046 8.048 0.998 RESID 137 (N): N 128.858 128.858 127.260 1.598 RESID 137 (N): HA 5.226 5.226 5.083 0.143 RESID 137 (N): CA 48.352 48.352 52.331 -3.979 RESID 137 (N): CB 35.640 35.640 39.105 -3.465 RESID 137 (N): H 9.458 9.458 9.289 0.169 RESID 138 (Y): N 118.481 118.481 120.286 -1.805 RESID 138 (Y): HA 3.603 3.603 4.549 -0.946 RESID 138 (Y): CA 59.669 59.669 63.100 -3.431 RESID 138 (Y): CB 37.572 37.572 38.279 -0.707 RESID 138 (Y): H 8.235 8.235 8.717 -0.482 RESID 139 (E): N 118.474 118.474 117.985 0.489 RESID 139 (E): HA 3.868 3.868 4.140 -0.272 RESID 139 (E): CA 57.540 57.540 59.958 -2.418 RESID 139 (E): CB 26.274 26.274 29.340 -3.066 RESID 139 (E): H 8.067 8.067 8.712 -0.645 RESID 140 (E): N 119.279 119.279 118.417 0.862 RESID 140 (E): HA 3.880 3.880 4.200 -0.320 RESID 140 (E): CA 56.025 56.025 58.626 -2.601 RESID 140 (E): CB 26.274 26.274 29.912 -3.638 RESID 140 (E): H 8.742 8.742 8.389 0.353 RESID 141 (F): N 124.141 124.141 120.465 3.676 RESID 141 (F): HA 3.602 3.602 4.220 -0.618 RESID 141 (F): CA 59.447 59.447 60.582 -1.135 RESID 141 (F): CB 37.686 37.686 39.328 -1.642 RESID 141 (F): H 8.593 8.593 7.844 0.749 RESID 142 (V): N 118.383 118.383 117.653 0.730 RESID 142 (V): HA 2.986 2.986 3.857 -0.871 RESID 142 (V): CA 64.432 64.432 66.135 -1.703 RESID 142 (V): CB 28.908 28.908 32.262 -3.354 RESID 142 (V): H 8.776 8.776 8.193 0.583 RESID 143 (Q): N 119.891 119.891 120.939 -1.048 RESID 143 (Q): HA 3.671 3.671 3.974 -0.303 RESID 143 (Q): CA 56.514 56.514 58.580 -2.066 RESID 143 (Q): CB 25.246 25.246 27.655 -2.409 RESID 143 (Q): H 7.787 7.787 8.136 -0.349 RESID 144 (M): N 118.429 118.429 119.698 -1.269 RESID 144 (M): HA 3.892 3.892 4.137 -0.245 RESID 144 (M): CA 55.683 55.683 58.179 -2.496 RESID 144 (M): CB 28.110 28.110 32.365 -4.255 RESID 144 (M): H 7.450 7.450 7.549 -0.099 RESID 145 (M): N 114.145 114.145 112.271 1.874 RESID 145 (M): HA 3.905 3.905 4.507 -0.602 RESID 145 (M): CA 53.630 53.630 57.095 -3.465 RESID 145 (M): CB 29.592 29.592 33.080 -3.488 RESID 145 (M): H 7.724 7.724 7.812 -0.088 RESID 146 (T): N 108.482 108.482 113.273 -4.791 RESID 146 (T): HA 4.170 4.170 4.425 -0.255 RESID 146 (T): CA 59.251 59.251 62.260 -3.009 RESID 146 (T): CB 67.896 67.896 70.510 -2.614 RESID 146 (T): H 7.700 7.700 7.769 -0.069 RESID 147 (A): N 126.469 126.469 125.712 0.757 RESID 147 (A): HA 4.095 4.095 4.063 0.032 RESID 147 (A): CA 50.307 50.307 54.280 -3.973 RESID 147 (A): CB 16.336 16.336 19.251 -2.915 RESID 147 (A): H 7.291 7.291 8.802 -1.511 N HA C CA CB H RESID 4 (L): 1.711 -0.164 ----- -2.786 -1.137 -0.054 RESID 5 (T): 3.344 -0.251 ----- -1.151 -2.765 0.918 RESID 6 (E): 0.148 -0.096 ----- -2.892 -2.779 0.082 RESID 7 (E): 0.720 -0.036 ----- -2.312 -2.561 0.278 RESID 8 (Q): 0.528 -0.548 ----- -1.365 -1.827 -0.239 RESID 9 (I): -0.335 -0.446 ----- 0.370 -1.490 0.765 RESID 10 (A): 0.517 -0.230 ----- -1.890 -4.473 -0.668 RESID 11 (E): 4.839 -0.861 ----- 0.046 -3.705 -0.036 RESID 12 (F): -0.191 0.355 ----- -5.361 -4.507 0.985 RESID 13 (K): 1.551 -0.194 ----- -2.143 -1.970 1.195 RESID 14 (E): -0.713 -0.224 ----- -2.531 -2.773 -0.037 RESID 15 (A): -0.810 -0.080 ----- -2.164 -2.377 -0.659 RESID 16 (F): 1.554 -0.739 ----- -0.861 -3.752 0.838 RESID 17 (S): -4.224 -0.220 ----- -2.201 -2.806 -0.025 RESID 18 (L): 0.520 -0.425 ----- -1.887 -3.383 -1.240 RESID 19 (F): 0.623 -0.664 ----- -1.091 -7.864 -0.298 RESID 20 (D): -0.391 0.290 ----- -4.220 -1.230 -0.886 RESID 21 (K): 4.108 -0.423 ----- -0.844 -2.841 0.027 RESID 22 (D): -3.263 -0.113 ----- -4.324 -3.441 0.545 RESID 23 (G): 2.759 ----- ----- -1.591 ----- -0.152 RESID 24 (D): 0.856 -0.472 ----- -2.101 -3.665 0.708 RESID 25 (G): 2.844 ----- ----- -3.017 ----- 1.695 RESID 26 (T): -8.336 0.649 ----- -3.582 -2.076 -0.378 RESID 27 (I): -6.967 -0.499 ----- -0.416 -3.530 0.108 RESID 28 (T): -3.902 0.808 ----- -4.955 -1.228 -0.028 RESID 29 (T): -3.897 0.087 ----- -2.239 -2.704 -0.266 RESID 30 (K): -1.578 -0.063 ----- -3.052 -2.504 -1.027 RESID 31 (E): -0.930 -0.106 ----- -0.095 -3.787 0.228 RESID 32 (L): -1.909 -0.001 ----- -2.549 -2.413 -0.854 RESID 33 (G): 0.562 ----- ----- -1.911 ----- 0.776 RESID 34 (T): -0.285 -0.078 ----- -2.152 -2.761 0.022 RESID 35 (V): 0.485 -0.515 ----- -1.580 -2.545 0.200 RESID 36 (M): 0.166 -0.538 ----- -0.049 -5.911 0.287 RESID 37 (R): 0.564 -0.681 ----- -2.202 -2.984 0.196 RESID 38 (S): 1.670 -0.154 ----- -1.743 4.432 -0.320 RESID 39 (L): 1.052 -0.036 ----- -3.523 -2.194 -0.169 RESID 40 (G): 0.545 ----- ----- -1.933 ----- -0.119 RESID 41 (Q): -2.215 -0.009 ----- -3.131 1.201 -0.045 RESID 42 (N): -5.574 -0.070 ----- -1.262 -2.565 -0.041 RESID 44 (T): -1.894 -0.242 ----- -3.149 -2.005 0.316 RESID 45 (E): -2.849 -0.311 ----- -2.388 -3.115 -0.110 RESID 46 (A): -1.576 -0.341 ----- -2.401 -3.035 0.104 RESID 47 (E): 0.633 -0.139 ----- -2.119 -2.857 -0.862 RESID 48 (L): 0.362 -0.269 ----- -2.094 -2.159 0.575 RESID 49 (Q): 0.556 -0.385 ----- -1.031 -2.497 0.222 RESID 50 (D): -1.842 -0.310 ----- -1.969 -3.931 0.090 RESID 51 (M): 0.426 -0.583 ----- -0.204 -3.101 -0.495 RESID 52 (I): -1.310 -0.414 ----- -1.623 -2.197 0.653 RESID 53 (N): 0.796 -0.227 ----- -2.794 -3.402 0.588 RESID 54 (E): -1.270 -0.205 ----- -2.076 -3.768 -0.139 RESID 55 (V): -5.553 0.212 ----- -6.214 -2.172 -0.808 RESID 56 (D): 1.864 -0.105 ----- -3.234 -2.389 0.479 RESID 57 (A): 3.431 -0.280 ----- -0.972 -4.011 -0.055 RESID 58 (D): -4.822 -0.238 ----- -3.447 -4.785 0.488 RESID 59 (G): 0.790 ----- ----- -0.910 ----- -0.681 RESID 60 (N): 1.498 0.002 ----- -1.185 -1.246 1.043 RESID 61 (G): -0.158 ----- ----- -3.196 ----- 1.825 RESID 62 (T): -2.778 -0.070 ----- -1.620 -4.959 0.056 RESID 63 (I): -2.790 -0.458 ----- 1.632 -3.687 0.892 RESID 64 (D): 2.496 -0.963 ----- -2.140 -6.918 0.177 RESID 65 (F): -1.234 -1.384 ----- -3.642 -2.716 0.208 RESID 67 (E): 2.753 -0.373 ----- -0.618 -4.210 -0.104 RESID 68 (F): 2.439 -0.532 ----- -0.908 -2.479 0.666 RESID 69 (L): -1.266 -0.078 ----- -1.410 -2.676 1.305 RESID 70 (T): 0.039 -0.132 ----- -2.386 -2.809 -0.389 RESID 71 (M): 2.946 -0.340 ----- -1.071 -1.783 0.074 RESID 72 (M): 0.419 -0.430 ----- -2.828 -2.509 0.531 RESID 73 (A): -1.017 -0.259 ----- -2.174 -3.684 0.340 RESID 74 (R): -0.499 -0.260 ----- -2.389 -1.828 -0.975 RESID 75 (K): -2.163 -0.199 ----- -3.294 -6.194 -0.027 RESID 76 (M): 4.600 -0.551 ----- -3.774 -5.078 0.411 RESID 77 (K): 1.741 -0.214 ----- -1.921 -5.243 -0.530 RESID 78 (D): 3.838 -0.530 ----- -3.260 -2.061 0.565 RESID 79 (T): -1.872 -0.102 ----- -2.321 -0.436 -0.097 RESID 80 (D): 1.940 -0.029 ----- -4.205 -4.680 0.565 RESID 81 (S): -0.775 -0.320 ----- -3.106 -2.705 -0.289 RESID 82 (E): 1.093 -0.494 ----- -1.859 0.399 0.247 RESID 83 (E): 1.159 -0.256 ----- -2.187 0.041 -0.704 RESID 84 (E): 0.586 -0.510 ----- -1.922 -3.378 0.372 RESID 85 (I): 2.383 -0.526 ----- -1.155 -3.182 0.704 RESID 86 (R): 1.778 -0.297 ----- -2.274 -2.553 0.003 RESID 87 (E): -0.770 -0.452 ----- -1.941 -3.711 0.282 RESID 88 (A): -1.301 -0.275 ----- -2.335 -3.370 -0.406 RESID 89 (F): 1.382 -1.081 ----- -0.769 -1.911 0.923 RESID 90 (R): -2.928 -0.318 ----- -1.719 -2.523 0.173 RESID 91 (V): 0.199 -0.650 ----- -2.403 -4.052 -0.207 RESID 92 (F): -2.557 -0.449 ----- -2.267 -2.123 -0.936 RESID 93 (D): -3.497 -0.142 ----- -5.695 -4.419 -0.037 RESID 94 (K): -0.171 -0.330 ----- -2.039 -3.002 -1.112 RESID 95 (D): -4.668 -0.081 ----- -4.017 -4.140 -0.040 RESID 96 (G): 1.591 ----- ----- -1.829 ----- -0.777 RESID 97 (N): 0.968 -0.264 ----- -3.037 -4.095 0.094 RESID 98 (G): 4.887 ----- ----- -2.968 ----- 2.687 RESID 99 (Y): -3.594 -0.301 ----- -2.043 0.814 0.206 RESID 100 (I): 0.690 0.076 ----- -2.745 -0.697 1.074 RESID 101 (S): 0.757 0.414 ----- -5.769 -0.479 -0.089 RESID 102 (A): -1.787 -0.335 ----- -1.750 -3.385 0.895 RESID 103 (A): -0.565 -0.303 ----- -1.227 -3.341 -0.106 RESID 104 (E): 0.298 -0.253 ----- -2.533 -3.526 0.044 RESID 105 (L): 1.718 -0.451 ----- -2.570 -2.212 0.082 RESID 106 (R): -1.556 -0.206 ----- -3.125 0.659 1.134 RESID 107 (H): -0.802 -0.589 ----- -2.374 -2.333 -0.478 RESID 108 (V): -1.590 -0.071 ----- -2.361 -2.100 -0.754 RESID 109 (M): -3.267 0.163 ----- -5.411 -2.706 0.015 RESID 110 (T): 3.418 -0.202 ----- -0.841 -2.359 0.265 RESID 111 (N): 4.159 -0.274 ----- -2.282 -3.364 0.709 RESID 112 (L): 0.484 -0.017 ----- -3.449 -2.955 -0.283 RESID 113 (G): 2.256 ----- ----- -2.054 ----- -0.355 RESID 114 (E): -1.652 -0.222 ----- -3.191 -5.546 -0.536 RESID 115 (K): 2.769 -0.217 ----- -2.691 -3.003 0.173 RESID 116 (L): -0.296 -0.159 ----- -2.583 -1.682 -0.375 RESID 117 (T): -4.647 -0.054 ----- -3.239 -2.239 0.255 RESID 118 (D): 0.455 -0.403 ----- -2.680 -4.001 0.121 RESID 119 (E): 1.476 -0.354 ----- -0.497 -3.390 0.103 RESID 120 (E): 2.350 -0.337 ----- -1.387 -3.913 -0.800 RESID 121 (V): 8.092 -0.719 ----- 0.336 -3.451 0.552 RESID 122 (D): -2.414 -0.379 ----- -1.325 -2.096 -0.495 RESID 123 (E): 5.247 -0.601 ----- -0.104 -4.436 -0.335 RESID 124 (M): -0.464 -0.499 ----- -1.903 -5.286 -0.226 RESID 125 (I): 1.870 -0.569 ----- -3.003 -3.265 0.237 RESID 126 (R): -2.288 -0.131 ----- -2.933 -0.266 -0.549 RESID 127 (E): 2.054 -0.314 ----- -1.743 -3.022 -0.623 RESID 128 (A): -2.815 0.064 ----- -3.437 -1.410 -0.400 RESID 129 (D): -1.316 -0.238 ----- -4.684 -3.507 -0.670 RESID 130 (I): 1.958 -0.346 ----- -1.817 -2.084 -1.033 RESID 131 (D): -3.022 -0.251 ----- -3.670 -4.799 0.314 RESID 132 (G): -0.471 ----- ----- -0.562 ----- -0.397 RESID 133 (D): -0.095 -0.334 ----- -3.241 -4.457 0.224 RESID 134 (G): 4.819 ----- ----- -1.903 ----- 2.010 RESID 135 (Q): -2.690 0.291 ----- -4.183 -1.230 0.337 RESID 136 (V): -1.114 0.405 ----- -2.439 -1.743 0.998 RESID 137 (N): 1.598 0.143 ----- -3.979 -3.465 0.169 RESID 138 (Y): -1.805 -0.946 ----- -3.431 -0.707 -0.482 RESID 139 (E): 0.489 -0.272 ----- -2.418 -3.066 -0.645 RESID 140 (E): 0.862 -0.320 ----- -2.601 -3.638 0.353 RESID 141 (F): 3.676 -0.618 ----- -1.135 -1.642 0.749 RESID 142 (V): 0.730 -0.871 ----- -1.703 -3.354 0.583 RESID 143 (Q): -1.048 -0.303 ----- -2.066 -2.409 -0.349 RESID 144 (M): -1.269 -0.245 ----- -2.496 -4.255 -0.099 RESID 145 (M): 1.874 -0.602 ----- -3.465 -3.488 -0.088 RESID 146 (T): -4.791 -0.255 ----- -3.009 -2.614 -0.069 RESID 147 (A): 0.757 0.032 ----- -3.973 -2.915 -1.511 DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 143 Average Difference: 0.071 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 154 Average Difference: 0.212 +/- 0.331 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: 2.637 ppm Count: 143 Average Difference: 2.317 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 3.230 ppm Count: 132 Average Difference: 2.824 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 143 Average Difference: -0.069 +/- 0.645 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 121.603 -3.483 RESID 3 (Q): HA 4.688 4.688 4.393 0.295 RESID 3 (Q): CA 53.500 53.500 55.228 -1.728 RESID 3 (Q): CB 29.475 29.475 29.710 -0.235 RESID 3 (Q): H 8.134 8.134 8.329 -0.195 RESID 4 (L): N 121.407 121.407 120.682 0.725 RESID 4 (L): HA 4.460 4.460 4.631 -0.171 RESID 4 (L): CA 51.650 51.650 53.953 -2.304 RESID 4 (L): CB 40.715 40.715 41.795 -1.080 RESID 4 (L): H 8.202 8.202 8.064 0.138 RESID 5 (T): N 112.733 112.733 112.578 0.155 RESID 5 (T): HA 4.265 4.265 4.499 -0.234 RESID 5 (T): CA 59.433 59.433 60.638 -1.205 RESID 5 (T): CB 67.475 67.475 70.117 -2.642 RESID 5 (T): H 8.691 8.691 7.984 0.707 RESID 6 (E): N 119.971 119.971 120.762 -0.791 RESID 6 (E): HA 3.854 3.854 3.965 -0.111 RESID 6 (E): CA 56.756 56.756 59.409 -2.653 RESID 6 (E): CB 26.508 26.508 29.312 -2.804 RESID 6 (E): H 8.953 8.953 8.778 0.175 RESID 7 (E): N 119.133 119.133 118.525 0.608 RESID 7 (E): HA 3.898 3.898 4.047 -0.149 RESID 7 (E): CA 56.756 56.756 59.134 -2.378 RESID 7 (E): CB 26.279 26.279 28.857 -2.578 RESID 7 (E): H 8.653 8.653 8.710 -0.057 RESID 8 (Q): N 120.207 120.207 119.291 0.916 RESID 8 (Q): HA 3.957 3.957 4.214 -0.257 RESID 8 (Q): CA 57.099 57.099 58.800 -1.701 RESID 8 (Q): CB 26.737 26.737 28.811 -2.075 RESID 8 (Q): H 7.645 7.645 7.757 -0.112 RESID 9 (I): N 118.171 118.171 119.968 -1.797 RESID 9 (I): HA 3.354 3.354 4.175 -0.821 RESID 9 (I): CA 62.714 62.714 62.736 -0.022 RESID 9 (I): CB 35.216 35.216 36.617 -1.401 RESID 9 (I): H 8.153 8.153 7.553 0.600 RESID 10 (A): N 120.124 120.124 120.665 -0.541 RESID 10 (A): HA 3.966 3.966 4.190 -0.224 RESID 10 (A): CA 52.746 52.746 54.526 -1.780 RESID 10 (A): CB 15.165 15.165 19.041 -3.876 RESID 10 (A): H 7.835 7.835 8.263 -0.428 RESID 11 (E): N 119.983 119.983 115.833 4.150 RESID 11 (E): HA 3.904 3.904 4.883 -0.979 RESID 11 (E): CA 56.560 56.560 56.835 -0.275 RESID 11 (E): CB 27.425 27.425 31.724 -4.299 RESID 11 (E): H 7.706 7.706 7.763 -0.057 RESID 12 (F): N 119.907 119.907 119.612 0.295 RESID 12 (F): HA 4.726 4.726 4.635 0.091 RESID 12 (F): CA 55.839 55.839 60.142 -4.303 RESID 12 (F): CB 33.955 33.955 39.246 -5.291 RESID 12 (F): H 8.728 8.728 8.702 0.026 RESID 13 (K): N 121.208 121.208 118.513 2.695 RESID 13 (K): HA 3.904 3.904 3.583 0.321 RESID 13 (K): CA 57.290 57.290 58.141 -0.851 RESID 13 (K): CB 30.174 30.174 32.663 -2.489 RESID 13 (K): H 9.161 9.161 8.058 1.103 RESID 14 (E): N 120.226 120.226 120.545 -0.319 RESID 14 (E): HA 3.953 3.953 4.268 -0.315 RESID 14 (E): CA 56.460 56.460 58.537 -2.077 RESID 14 (E): CB 26.623 26.623 29.555 -2.932 RESID 14 (E): H 7.980 7.980 8.046 -0.066 RESID 15 (A): N 120.572 120.572 122.237 -1.665 RESID 15 (A): HA 4.170 4.170 4.232 -0.062 RESID 15 (A): CA 52.750 52.750 54.757 -2.007 RESID 15 (A): CB 16.425 16.425 18.743 -2.318 RESID 15 (A): H 7.563 7.563 8.727 -1.164 RESID 16 (F): N 117.784 117.784 116.373 1.411 RESID 16 (F): HA 3.904 3.904 4.488 -0.584 RESID 16 (F): CA 59.540 59.540 60.387 -0.847 RESID 16 (F): CB 36.820 36.820 40.672 -3.852 RESID 16 (F): H 8.453 8.453 8.070 0.383 RESID 17 (S): N 110.774 110.774 115.170 -4.396 RESID 17 (S): HA 4.086 4.086 4.407 -0.321 RESID 17 (S): CA 58.560 58.560 60.289 -1.729 RESID 17 (S): CB 60.651 60.651 63.346 -2.695 RESID 17 (S): H 8.351 8.351 7.932 0.419 RESID 18 (L): N 120.947 120.947 121.217 -0.270 RESID 18 (L): HA 3.614 3.614 4.077 -0.463 RESID 18 (L): CA 55.839 55.839 57.910 -2.071 RESID 18 (L): CB 39.111 39.111 42.624 -3.513 RESID 18 (L): H 7.278 7.278 8.376 -1.098 RESID 19 (F): N 114.458 114.458 113.410 1.048 RESID 19 (F): HA 3.904 3.904 4.567 -0.663 RESID 19 (F): CA 56.870 56.870 57.695 -0.825 RESID 19 (F): CB 33.841 33.841 41.719 -7.878 RESID 19 (F): H 7.304 7.304 7.576 -0.272 RESID 20 (D): N 122.233 122.233 121.776 0.457 RESID 20 (D): HA 4.874 4.874 4.600 0.274 RESID 20 (D): CA 50.454 50.454 53.345 -2.891 RESID 20 (D): CB 37.622 37.622 38.840 -1.218 RESID 20 (D): H 7.233 7.233 8.001 -0.768 RESID 21 (K): N 123.433 123.433 120.140 3.293 RESID 21 (K): HA 3.771 3.771 4.262 -0.491 RESID 21 (K): CA 56.025 56.025 57.238 -1.213 RESID 21 (K): CB 29.601 29.601 32.475 -2.874 RESID 21 (K): H 8.007 8.007 7.845 0.162 RESID 22 (D): N 116.890 116.890 120.126 -3.236 RESID 22 (D): HA 4.400 4.400 4.528 -0.128 RESID 22 (D): CA 50.683 50.683 54.998 -4.315 RESID 22 (D): CB 37.049 37.049 41.115 -4.066 RESID 22 (D): H 8.641 8.641 8.270 0.371 RESID 23 (G): N 110.068 110.068 107.201 2.867 RESID 23 (G): CA 43.745 43.745 45.261 -1.516 RESID 23 (G): H 7.938 7.938 8.365 -0.427 RESID 24 (D): N 120.219 120.219 120.258 -0.039 RESID 24 (D): HA 4.367 4.367 4.723 -0.356 RESID 24 (D): CA 51.040 51.040 53.694 -2.654 RESID 24 (D): CB 37.438 37.438 41.212 -3.774 RESID 24 (D): H 8.723 8.723 8.100 0.623 RESID 25 (G): N 111.889 111.889 109.552 2.337 RESID 25 (G): CA 42.680 42.680 45.734 -3.054 RESID 25 (G): H 10.132 10.132 8.500 1.632 RESID 26 (T): N 109.844 109.844 116.862 -7.018 RESID 26 (T): HA 5.386 5.386 4.317 1.069 RESID 26 (T): CA 56.950 56.950 59.711 -2.761 RESID 26 (T): CB 70.234 70.234 71.780 -1.546 RESID 26 (T): H 7.507 7.507 7.675 -0.168 RESID 27 (I): N 110.289 110.289 116.202 -5.913 RESID 27 (I): HA 3.891 3.891 4.383 -0.492 RESID 27 (I): CA 58.360 58.360 60.738 -2.378 RESID 27 (I): CB 35.559 35.559 38.384 -2.825 RESID 27 (I): H 8.191 8.191 8.163 0.028 RESID 28 (T): N 110.507 110.507 114.531 -4.024 RESID 28 (T): HA 4.895 4.895 4.357 0.538 RESID 28 (T): CA 57.787 57.787 61.378 -3.591 RESID 28 (T): CB 68.099 68.099 69.977 -1.878 RESID 28 (T): H 8.265 8.265 7.894 0.371 RESID 29 (T): N 112.331 112.331 115.360 -3.029 RESID 29 (T): HA 3.941 3.941 4.062 -0.121 RESID 29 (T): CA 63.840 63.840 65.133 -1.293 RESID 29 (T): CB 65.807 65.807 68.690 -2.883 RESID 29 (T): H 8.225 8.225 8.338 -0.113 RESID 30 (K): N 118.985 118.985 121.547 -2.562 RESID 30 (K): HA 3.965 3.965 4.014 -0.049 RESID 30 (K): CA 55.839 55.839 59.010 -3.171 RESID 30 (K): CB 29.372 29.372 31.992 -2.620 RESID 30 (K): H 7.559 7.559 8.648 -1.089 RESID 31 (E): N 117.233 117.233 114.759 2.474 RESID 31 (E): HA 3.965 3.965 4.141 -0.176 RESID 31 (E): CA 57.140 57.140 56.408 0.732 RESID 31 (E): CB 26.393 26.393 30.088 -3.695 RESID 31 (E): H 7.431 7.431 7.720 -0.289 RESID 32 (L): N 120.701 120.701 122.707 -2.006 RESID 32 (L): HA 3.880 3.880 3.785 0.095 RESID 32 (L): CA 55.520 55.520 57.969 -2.449 RESID 32 (L): CB 39.226 39.226 41.582 -2.356 RESID 32 (L): H 7.270 7.270 7.608 -0.338 RESID 33 (G): N 105.217 105.217 104.513 0.704 RESID 33 (G): CA 45.642 45.642 47.525 -1.883 RESID 33 (G): H 8.737 8.737 8.146 0.591 RESID 34 (T): N 118.196 118.196 118.417 -0.221 RESID 34 (T): HA 3.916 3.916 4.037 -0.121 RESID 34 (T): CA 63.859 63.859 65.911 -2.052 RESID 34 (T): CB 65.807 65.807 68.602 -2.795 RESID 34 (T): H 7.446 7.446 7.368 0.078 RESID 35 (V): N 122.546 122.546 121.072 1.474 RESID 35 (V): HA 3.373 3.373 3.974 -0.601 RESID 35 (V): CA 64.088 64.088 64.406 -0.318 RESID 35 (V): CB 28.799 28.799 30.268 -1.469 RESID 35 (V): H 7.889 7.889 7.514 0.375 RESID 36 (M): N 118.307 118.307 118.292 0.015 RESID 36 (M): HA 3.880 3.880 4.186 -0.306 RESID 36 (M): CA 56.870 56.870 59.155 -2.285 RESID 36 (M): CB 26.279 26.279 32.928 -6.649 RESID 36 (M): H 8.386 8.386 7.996 0.390 RESID 37 (R): N 119.233 119.233 119.064 0.169 RESID 37 (R): HA 3.904 3.904 4.671 -0.767 RESID 37 (R): CA 56.170 56.170 58.689 -2.519 RESID 37 (R): CB 27.310 27.310 30.385 -3.075 RESID 37 (R): H 8.451 8.451 8.264 0.187 RESID 38 (S): N 118.720 118.720 117.227 1.493 RESID 38 (S): HA 4.176 4.176 4.297 -0.121 RESID 38 (S): CA 59.250 59.250 60.919 -1.669 RESID 38 (S): CB 67.411 67.411 62.942 4.469 RESID 38 (S): H 8.040 8.040 8.315 -0.275 RESID 39 (L): N 120.896 120.896 119.934 0.962 RESID 39 (L): HA 4.460 4.460 4.446 0.014 RESID 39 (L): CA 51.330 51.330 54.937 -3.607 RESID 39 (L): CB 40.257 40.257 42.094 -1.837 RESID 39 (L): H 7.263 7.263 7.402 -0.139 RESID 40 (G): N 106.917 106.917 106.868 0.049 RESID 40 (G): CA 42.880 42.880 44.667 -1.787 RESID 40 (G): H 7.841 7.841 7.927 -0.086 RESID 41 (Q): N 117.171 117.171 120.360 -3.189 RESID 41 (Q): HA 4.243 4.243 4.312 -0.069 RESID 41 (Q): CA 52.631 52.631 55.367 -2.736 RESID 41 (Q): CB 30.747 30.747 29.910 0.837 RESID 41 (Q): H 7.687 7.687 7.666 0.021 RESID 42 (N): N 116.423 116.423 121.271 -4.848 RESID 42 (N): HA 5.016 5.016 5.024 -0.008 RESID 42 (N): CA 48.640 48.640 50.259 -1.619 RESID 42 (N): CB 36.591 36.591 38.813 -2.222 RESID 42 (N): H 8.601 8.601 8.711 -0.110 RESID 44 (T): N 113.033 113.033 114.740 -1.707 RESID 44 (T): HA 4.279 4.279 4.507 -0.228 RESID 44 (T): CA 57.640 57.640 61.278 -3.638 RESID 44 (T): CB 68.328 68.328 71.323 -2.995 RESID 44 (T): H 8.711 8.711 7.946 0.765 RESID 45 (E): N 120.233 120.233 121.670 -1.437 RESID 45 (E): HA 3.892 3.892 4.193 -0.301 RESID 45 (E): CA 56.756 56.756 58.590 -1.834 RESID 45 (E): CB 26.393 26.393 29.503 -3.111 RESID 45 (E): H 8.781 8.781 8.885 -0.104 RESID 46 (A): N 120.833 120.833 122.626 -1.793 RESID 46 (A): HA 3.868 3.868 4.207 -0.339 RESID 46 (A): CA 52.310 52.310 54.853 -2.543 RESID 46 (A): CB 15.394 15.394 18.355 -2.961 RESID 46 (A): H 8.251 8.251 8.004 0.247 RESID 47 (E): N 118.672 118.672 118.671 0.001 RESID 47 (E): HA 3.965 3.965 4.521 -0.556 RESID 47 (E): CA 56.641 56.641 58.884 -2.243 RESID 47 (E): CB 26.623 26.623 29.203 -2.580 RESID 47 (E): H 7.668 7.668 8.607 -0.939 RESID 48 (L): N 119.645 119.645 119.813 -0.168 RESID 48 (L): HA 3.892 3.892 4.080 -0.188 RESID 48 (L): CA 55.610 55.610 57.897 -2.287 RESID 48 (L): CB 39.340 39.340 41.286 -1.946 RESID 48 (L): H 8.244 8.244 7.621 0.623 RESID 49 (Q): N 117.446 117.446 117.165 0.281 RESID 49 (Q): HA 3.892 3.892 4.199 -0.307 RESID 49 (Q): CA 56.756 56.756 58.038 -1.282 RESID 49 (Q): CB 26.508 26.508 28.365 -1.857 RESID 49 (Q): H 7.980 7.980 7.704 0.276 RESID 50 (D): N 118.733 118.733 121.173 -2.440 RESID 50 (D): HA 4.267 4.267 4.508 -0.241 RESID 50 (D): CA 54.700 54.700 57.000 -2.300 RESID 50 (D): CB 37.622 37.622 40.873 -3.251 RESID 50 (D): H 7.761 7.761 7.710 0.051 RESID 51 (M): N 118.996 118.996 117.911 1.085 RESID 51 (M): HA 3.892 3.892 4.472 -0.580 RESID 51 (M): CA 56.560 56.560 56.368 0.192 RESID 51 (M): CB 29.601 29.601 32.298 -2.697 RESID 51 (M): H 7.900 7.900 7.860 0.040 RESID 52 (I): N 118.833 118.833 120.123 -1.290 RESID 52 (I): HA 3.348 3.348 3.815 -0.467 RESID 52 (I): CA 62.484 62.484 63.100 -0.616 RESID 52 (I): CB 35.330 35.330 36.238 -0.908 RESID 52 (I): H 8.261 8.261 7.936 0.325 RESID 53 (N): N 117.296 117.296 117.937 -0.641 RESID 53 (N): HA 4.243 4.243 4.463 -0.220 RESID 53 (N): CA 53.090 53.090 56.021 -2.931 RESID 53 (N): CB 35.330 35.330 39.045 -3.715 RESID 53 (N): H 8.186 8.186 7.980 0.206 RESID 54 (E): N 117.133 117.133 118.319 -1.186 RESID 54 (E): HA 3.965 3.965 4.283 -0.318 RESID 54 (E): CA 56.412 56.412 57.872 -1.460 RESID 54 (E): CB 26.508 26.508 30.380 -3.872 RESID 54 (E): H 7.501 7.501 7.587 -0.086 RESID 55 (V): N 112.928 112.928 118.787 -5.859 RESID 55 (V): HA 4.194 4.194 3.843 0.351 RESID 55 (V): CA 59.505 59.505 65.772 -6.266 RESID 55 (V): CB 30.174 30.174 31.942 -1.768 RESID 55 (V): H 7.575 7.575 8.441 -0.866 RESID 56 (D): N 121.771 121.771 119.975 1.796 RESID 56 (D): HA 4.388 4.388 4.505 -0.117 RESID 56 (D): CA 50.990 50.990 54.411 -3.421 RESID 56 (D): CB 36.820 36.820 39.716 -2.896 RESID 56 (D): H 8.401 8.401 7.870 0.531 RESID 57 (A): N 124.771 124.771 120.946 3.825 RESID 57 (A): HA 4.001 4.001 4.279 -0.278 RESID 57 (A): CA 52.402 52.402 53.446 -1.044 RESID 57 (A): CB 15.280 15.280 19.297 -4.017 RESID 57 (A): H 8.097 8.097 8.008 0.089 RESID 58 (D): N 114.518 114.518 118.936 -4.418 RESID 58 (D): HA 4.400 4.400 4.676 -0.276 RESID 58 (D): CA 50.798 50.798 54.230 -3.433 RESID 58 (D): CB 36.934 36.934 42.143 -5.209 RESID 58 (D): H 8.376 8.376 7.765 0.611 RESID 59 (G): N 108.798 108.798 108.350 0.448 RESID 59 (G): CA 44.490 44.490 45.510 -1.020 RESID 59 (G): H 7.827 7.827 8.666 -0.839 RESID 60 (N): N 119.696 119.696 118.216 1.480 RESID 60 (N): HA 4.688 4.688 4.733 -0.045 RESID 60 (N): CA 51.943 51.943 53.219 -1.276 RESID 60 (N): CB 38.424 38.424 39.528 -1.103 RESID 60 (N): H 9.253 9.253 8.277 0.976 RESID 61 (G): N 110.108 110.108 110.112 -0.004 RESID 61 (G): CA 42.870 42.870 45.736 -2.866 RESID 61 (G): H 10.004 10.004 8.726 1.278 RESID 62 (T): N 110.533 110.533 112.530 -1.997 RESID 62 (T): HA 4.629 4.629 4.762 -0.133 RESID 62 (T): CA 59.162 59.162 60.247 -1.085 RESID 62 (T): CB 67.526 67.526 72.776 -5.250 RESID 62 (T): H 7.481 7.481 7.484 -0.003 RESID 63 (I): N 118.533 118.533 122.852 -4.319 RESID 63 (I): HA 3.783 3.783 4.349 -0.566 RESID 63 (I): CA 60.537 60.537 59.907 0.630 RESID 63 (I): CB 36.018 36.018 39.060 -3.042 RESID 63 (I): H 8.820 8.820 8.660 0.160 RESID 64 (D): N 122.928 122.928 127.390 -4.462 RESID 64 (D): HA 4.327 4.327 4.589 -0.262 RESID 64 (D): CA 51.027 51.027 56.222 -5.195 RESID 64 (D): CB 37.278 37.278 41.728 -4.450 RESID 64 (D): H 8.380 8.380 8.524 -0.144 RESID 65 (F): N 118.559 118.559 118.911 -0.352 RESID 65 (F): HA 3.880 3.880 5.019 -1.139 RESID 65 (F): CA 56.870 56.870 61.134 -4.264 RESID 65 (F): CB 33.497 33.497 36.777 -3.280 RESID 65 (F): H 8.559 8.559 8.425 0.134 RESID 67 (E): N 117.546 117.546 114.587 2.959 RESID 67 (E): HA 3.904 3.904 4.264 -0.360 RESID 67 (E): CA 56.870 56.870 57.179 -0.309 RESID 67 (E): CB 26.623 26.623 30.048 -3.425 RESID 67 (E): H 7.995 7.995 8.347 -0.352 RESID 68 (F): N 122.032 122.032 118.649 3.383 RESID 68 (F): HA 3.904 3.904 4.564 -0.660 RESID 68 (F): CA 59.047 59.047 59.480 -0.433 RESID 68 (F): CB 36.934 36.934 38.466 -1.532 RESID 68 (F): H 8.377 8.377 7.375 1.002 RESID 69 (L): N 118.488 118.488 120.239 -1.751 RESID 69 (L): HA 3.179 3.179 4.027 -0.848 RESID 69 (L): CA 55.158 55.158 58.387 -3.229 RESID 69 (L): CB 38.195 38.195 41.190 -2.995 RESID 69 (L): H 8.393 8.393 7.107 1.286 RESID 70 (T): N 115.208 115.208 112.800 2.408 RESID 70 (T): HA 3.638 3.638 3.884 -0.246 RESID 70 (T): CA 63.630 63.630 66.257 -2.627 RESID 70 (T): CB 65.578 65.578 68.308 -2.730 RESID 70 (T): H 7.658 7.658 8.291 -0.633 RESID 71 (M): N 121.221 121.221 118.963 2.258 RESID 71 (M): HA 3.892 3.892 4.265 -0.373 RESID 71 (M): CA 56.303 56.303 58.831 -2.528 RESID 71 (M): CB 29.831 29.831 31.941 -2.110 RESID 71 (M): H 7.653 7.653 7.464 0.189 RESID 72 (M): N 117.459 117.459 117.768 -0.309 RESID 72 (M): HA 3.892 3.892 4.407 -0.515 RESID 72 (M): CA 53.777 53.777 57.561 -3.784 RESID 72 (M): CB 29.029 29.029 32.676 -3.647 RESID 72 (M): H 7.956 7.956 7.698 0.258 RESID 73 (A): N 120.856 120.856 121.795 -0.939 RESID 73 (A): HA 3.868 3.868 4.157 -0.289 RESID 73 (A): CA 52.402 52.402 54.689 -2.287 RESID 73 (A): CB 15.280 15.280 19.047 -3.768 RESID 73 (A): H 8.230 8.230 8.264 -0.034 RESID 74 (R): N 116.530 116.530 115.702 0.828 RESID 74 (R): HA 3.892 3.892 4.178 -0.286 RESID 74 (R): CA 56.297 56.297 58.366 -2.069 RESID 74 (R): CB 27.997 27.997 29.873 -1.876 RESID 74 (R): H 7.409 7.409 7.949 -0.540 RESID 75 (K): N 118.008 118.008 118.064 -0.056 RESID 75 (K): HA 3.965 3.965 4.225 -0.260 RESID 75 (K): CA 55.495 55.495 58.426 -2.931 RESID 75 (K): CB 26.279 26.279 32.805 -6.526 RESID 75 (K): H 7.657 7.657 7.625 0.032 RESID 76 (M): N 117.646 117.646 112.178 5.468 RESID 76 (M): HA 4.146 4.146 4.687 -0.541 RESID 76 (M): CA 53.947 53.947 56.717 -2.770 RESID 76 (M): CB 29.487 29.487 34.471 -4.984 RESID 76 (M): H 7.883 7.883 7.500 0.383 RESID 77 (K): N 120.334 120.334 120.325 0.009 RESID 77 (K): HA 3.941 3.941 4.088 -0.147 RESID 77 (K): CA 56.526 56.526 58.685 -2.159 RESID 77 (K): CB 27.425 27.425 32.293 -4.868 RESID 77 (K): H 7.658 7.658 8.017 -0.359 RESID 78 (D): N 121.733 121.733 116.110 5.623 RESID 78 (D): HA 4.194 4.194 4.755 -0.561 RESID 78 (D): CA 52.516 52.516 55.091 -2.575 RESID 78 (D): CB 40.028 40.028 41.746 -1.718 RESID 78 (D): H 8.212 8.212 8.068 0.144 RESID 79 (T): N 114.651 114.651 117.420 -2.769 RESID 79 (T): HA 4.170 4.170 4.205 -0.035 RESID 79 (T): CA 59.391 59.391 63.042 -3.651 RESID 79 (T): CB 67.067 67.067 68.634 -1.567 RESID 79 (T): H 8.048 8.048 7.875 0.173 RESID 80 (D): N 122.484 122.484 127.992 -5.508 RESID 80 (D): HA 4.363 4.363 4.512 -0.149 RESID 80 (D): CA 50.850 50.850 55.463 -4.613 RESID 80 (D): CB 36.705 36.705 41.887 -5.182 RESID 80 (D): H 8.432 8.432 8.278 0.154 RESID 81 (S): N 117.135 117.135 115.757 1.378 RESID 81 (S): HA 4.267 4.267 4.432 -0.165 RESID 81 (S): CA 56.870 56.870 60.678 -3.808 RESID 81 (S): CB 60.884 60.884 63.236 -2.352 RESID 81 (S): H 8.403 8.403 8.583 -0.180 RESID 82 (E): N 121.723 121.723 121.359 0.364 RESID 82 (E): HA 3.883 3.883 4.244 -0.361 RESID 82 (E): CA 56.707 56.707 59.148 -2.442 RESID 82 (E): CB 29.831 29.831 29.105 0.727 RESID 82 (E): H 8.443 8.443 8.331 0.112 RESID 83 (E): N 119.259 119.259 118.171 1.088 RESID 83 (E): HA 3.883 3.883 4.149 -0.266 RESID 83 (E): CA 56.606 56.606 58.672 -2.066 RESID 83 (E): CB 29.364 29.364 29.273 0.091 RESID 83 (E): H 8.118 8.118 8.671 -0.553 RESID 84 (E): N 118.060 118.060 118.119 -0.059 RESID 84 (E): HA 3.871 3.871 4.535 -0.664 RESID 84 (E): CA 56.606 56.606 58.574 -1.968 RESID 84 (E): CB 25.817 25.817 29.581 -3.764 RESID 84 (E): H 8.212 8.212 7.638 0.574 RESID 85 (I): N 120.736 120.736 118.606 2.130 RESID 85 (I): HA 3.678 3.678 4.035 -0.357 RESID 85 (I): CA 62.484 62.484 64.814 -2.330 RESID 85 (I): CB 35.445 35.445 38.461 -3.016 RESID 85 (I): H 7.964 7.964 7.401 0.563 RESID 86 (R): N 121.452 121.452 119.493 1.959 RESID 86 (R): HA 3.989 3.989 4.272 -0.283 RESID 86 (R): CA 56.985 56.985 59.154 -2.169 RESID 86 (R): CB 26.856 26.856 29.748 -2.892 RESID 86 (R): H 8.351 8.351 7.919 0.432 RESID 87 (E): N 118.288 118.288 118.924 -0.636 RESID 87 (E): HA 3.861 3.861 4.345 -0.484 RESID 87 (E): CA 56.606 56.606 58.609 -2.003 RESID 87 (E): CB 25.817 25.817 29.411 -3.594 RESID 87 (E): H 8.238 8.238 7.964 0.274 RESID 88 (A): N 120.408 120.408 122.184 -1.776 RESID 88 (A): HA 4.013 4.013 4.198 -0.185 RESID 88 (A): CA 52.263 52.263 54.831 -2.567 RESID 88 (A): CB 15.080 15.080 18.276 -3.196 RESID 88 (A): H 7.960 7.960 8.357 -0.397 RESID 89 (F): N 118.123 118.123 117.512 0.611 RESID 89 (F): HA 3.058 3.058 4.431 -1.373 RESID 89 (F): CA 59.703 59.703 59.211 0.492 RESID 89 (F): CB 36.774 36.774 39.172 -2.398 RESID 89 (F): H 8.498 8.498 7.457 1.041 RESID 90 (R): N 116.002 116.002 119.026 -3.024 RESID 90 (R): HA 3.892 3.892 3.784 0.108 RESID 90 (R): CA 56.168 56.168 57.309 -1.141 RESID 90 (R): CB 27.654 27.654 30.202 -2.548 RESID 90 (R): H 7.860 7.860 7.516 0.344 RESID 91 (V): N 118.008 118.008 118.001 0.007 RESID 91 (V): HA 3.243 3.243 3.890 -0.647 RESID 91 (V): CA 63.357 63.357 64.714 -1.357 RESID 91 (V): CB 28.444 28.444 32.295 -3.851 RESID 91 (V): H 7.300 7.300 7.702 -0.402 RESID 92 (F): N 113.024 113.024 115.532 -2.508 RESID 92 (F): HA 3.967 3.967 4.345 -0.378 RESID 92 (F): CA 57.558 57.558 59.297 -1.739 RESID 92 (F): CB 38.838 38.838 40.654 -1.816 RESID 92 (F): H 6.805 6.805 8.001 -1.196 RESID 93 (D): N 116.393 116.393 120.016 -3.623 RESID 93 (D): HA 4.496 4.496 4.574 -0.078 RESID 93 (D): CA 49.525 49.525 55.183 -5.658 RESID 93 (D): CB 35.788 35.788 40.501 -4.713 RESID 93 (D): H 8.018 8.018 7.577 0.441 RESID 94 (K): N 125.158 125.158 125.050 0.108 RESID 94 (K): HA 3.892 3.892 4.157 -0.265 RESID 94 (K): CA 56.183 56.183 57.681 -1.498 RESID 94 (K): CB 29.945 29.945 32.761 -2.816 RESID 94 (K): H 7.721 7.721 8.570 -0.849 RESID 95 (D): N 113.893 113.893 118.116 -4.223 RESID 95 (D): HA 4.415 4.415 4.480 -0.065 RESID 95 (D): CA 50.683 50.683 54.705 -4.022 RESID 95 (D): CB 36.774 36.774 41.063 -4.289 RESID 95 (D): H 8.156 8.156 8.370 -0.214 RESID 96 (G): N 108.799 108.799 106.755 2.044 RESID 96 (G): CA 44.344 44.344 46.305 -1.961 RESID 96 (G): H 7.717 7.717 8.458 -0.741 RESID 97 (N): N 119.381 119.381 118.251 1.130 RESID 97 (N): HA 4.500 4.500 4.797 -0.297 RESID 97 (N): CA 49.916 49.916 53.031 -3.115 RESID 97 (N): CB 35.183 35.183 39.173 -3.990 RESID 97 (N): H 8.312 8.312 8.319 -0.007 RESID 98 (G): N 112.330 112.330 107.426 4.904 RESID 98 (G): CA 42.434 42.434 45.347 -2.913 RESID 98 (G): H 10.555 10.555 8.040 2.515 RESID 99 (Y): N 116.075 116.075 119.461 -3.386 RESID 99 (Y): HA 4.871 4.871 4.826 0.045 RESID 99 (Y): CA 53.582 53.582 55.992 -2.409 RESID 99 (Y): CB 39.981 39.981 39.222 0.759 RESID 99 (Y): H 7.650 7.650 7.559 0.091 RESID 100 (I): N 126.834 126.834 126.089 0.745 RESID 100 (I): HA 4.493 4.493 4.254 0.239 RESID 100 (I): CA 58.616 58.616 61.578 -2.962 RESID 100 (I): CB 35.903 35.903 36.397 -0.494 RESID 100 (I): H 10.037 10.037 8.169 1.868 RESID 101 (S): N 123.486 123.486 121.630 1.856 RESID 101 (S): HA 4.738 4.738 4.378 0.360 RESID 101 (S): CA 52.897 52.897 58.241 -5.344 RESID 101 (S): CB 64.134 64.134 65.006 -0.872 RESID 101 (S): H 8.904 8.904 8.702 0.202 RESID 102 (A): N 122.796 122.796 125.537 -2.741 RESID 102 (A): HA 3.747 3.747 4.084 -0.337 RESID 102 (A): CA 53.093 53.093 54.860 -1.767 RESID 102 (A): CB 15.114 15.114 18.588 -3.474 RESID 102 (A): H 9.246 9.246 9.168 0.078 RESID 103 (A): N 118.362 118.362 119.919 -1.557 RESID 103 (A): HA 3.861 3.861 4.218 -0.357 RESID 103 (A): CA 52.409 52.409 54.130 -1.721 RESID 103 (A): CB 15.456 15.456 19.063 -3.607 RESID 103 (A): H 8.214 8.214 8.446 -0.232 RESID 104 (E): N 120.187 120.187 120.481 -0.294 RESID 104 (E): HA 3.904 3.904 4.108 -0.204 RESID 104 (E): CA 56.563 56.563 58.914 -2.351 RESID 104 (E): CB 26.400 26.400 29.747 -3.347 RESID 104 (E): H 7.864 7.864 7.833 0.031 RESID 105 (L): N 121.050 121.050 120.556 0.494 RESID 105 (L): HA 3.892 3.892 4.162 -0.270 RESID 105 (L): CA 55.732 55.732 58.273 -2.541 RESID 105 (L): CB 39.340 39.340 42.230 -2.890 RESID 105 (L): H 8.341 8.341 8.646 -0.305 RESID 106 (R): N 118.494 118.494 119.311 -0.817 RESID 106 (R): HA 3.904 3.904 4.057 -0.153 RESID 106 (R): CA 55.724 55.724 58.738 -3.014 RESID 106 (R): CB 29.945 29.945 29.166 0.779 RESID 106 (R): H 8.852 8.852 7.732 1.120 RESID 107 (H): N 118.921 118.921 119.208 -0.287 RESID 107 (H): HA 3.876 3.876 4.384 -0.508 RESID 107 (H): CA 56.807 56.807 59.398 -2.591 RESID 107 (H): CB 27.198 27.198 29.812 -2.614 RESID 107 (H): H 8.045 8.045 8.546 -0.501 RESID 108 (V): N 118.991 118.991 120.626 -1.635 RESID 108 (V): HA 3.385 3.385 3.488 -0.103 RESID 108 (V): CA 64.285 64.285 66.547 -2.262 RESID 108 (V): CB 28.908 28.908 31.048 -2.140 RESID 108 (V): H 7.766 7.766 8.534 -0.768 RESID 109 (M): N 115.789 115.789 119.188 -3.399 RESID 109 (M): HA 4.139 4.139 3.972 0.167 RESID 109 (M): CA 54.461 54.461 59.962 -5.502 RESID 109 (M): CB 29.706 29.706 32.430 -2.724 RESID 109 (M): H 8.333 8.333 8.540 -0.207 RESID 110 (T): N 116.700 116.700 113.416 3.284 RESID 110 (T): HA 3.935 3.935 4.105 -0.170 RESID 110 (T): CA 63.845 63.845 65.163 -1.318 RESID 110 (T): CB 66.072 66.072 68.384 -2.312 RESID 110 (T): H 8.603 8.603 8.371 0.232 RESID 111 (N): N 123.354 123.354 119.077 4.277 RESID 111 (N): HA 4.242 4.242 4.555 -0.313 RESID 111 (N): CA 53.093 53.093 55.370 -2.277 RESID 111 (N): CB 35.292 35.292 38.759 -3.467 RESID 111 (N): H 7.991 7.991 7.341 0.650 RESID 112 (L): N 118.291 118.291 117.533 0.758 RESID 112 (L): HA 4.182 4.182 4.249 -0.067 RESID 112 (L): CA 52.653 52.653 56.109 -3.456 RESID 112 (L): CB 39.738 39.738 42.745 -3.007 RESID 112 (L): H 7.754 7.754 7.954 -0.200 RESID 113 (G): N 106.894 106.894 104.618 2.276 RESID 113 (G): CA 42.536 42.536 44.886 -2.350 RESID 113 (G): H 7.778 7.778 8.315 -0.537 RESID 114 (E): N 119.776 119.776 120.949 -1.173 RESID 114 (E): HA 4.267 4.267 4.495 -0.228 RESID 114 (E): CA 52.067 52.067 55.038 -2.971 RESID 114 (E): CB 26.616 26.616 32.427 -5.811 RESID 114 (E): H 7.957 7.957 8.472 -0.515 RESID 115 (K): N 124.429 124.429 121.234 3.195 RESID 115 (K): HA 4.255 4.255 4.487 -0.233 RESID 115 (K): CA 52.848 52.848 55.440 -2.592 RESID 115 (K): CB 30.518 30.518 33.699 -3.181 RESID 115 (K): H 8.591 8.591 8.380 0.211 RESID 116 (L): N 124.724 124.724 125.708 -0.984 RESID 116 (L): HA 4.690 4.690 4.861 -0.171 RESID 116 (L): CA 51.089 51.089 54.117 -3.028 RESID 116 (L): CB 42.588 42.588 45.019 -2.431 RESID 116 (L): H 8.066 8.066 8.446 -0.380 RESID 117 (T): N 113.912 113.912 118.062 -4.150 RESID 117 (T): HA 4.302 4.302 4.317 -0.015 RESID 117 (T): CA 57.834 57.834 61.523 -3.688 RESID 117 (T): CB 68.580 68.580 70.866 -2.286 RESID 117 (T): H 9.165 9.165 8.889 0.276 RESID 118 (D): N 120.787 120.787 119.751 1.036 RESID 118 (D): HA 4.061 4.061 4.438 -0.377 RESID 118 (D): CA 55.243 55.243 57.600 -2.357 RESID 118 (D): CB 37.002 37.002 41.010 -4.008 RESID 118 (D): H 8.860 8.860 8.729 0.131 RESID 119 (E): N 119.091 119.091 117.156 1.935 RESID 119 (E): HA 3.892 3.892 4.458 -0.566 RESID 119 (E): CA 57.149 57.149 57.246 -0.097 RESID 119 (E): CB 25.931 25.931 29.413 -3.482 RESID 119 (E): H 8.618 8.618 8.647 -0.029 RESID 120 (E): N 120.037 120.037 117.812 2.225 RESID 120 (E): HA 3.880 3.880 4.211 -0.331 RESID 120 (E): CA 56.319 56.319 57.820 -1.501 RESID 120 (E): CB 25.830 25.830 29.805 -3.975 RESID 120 (E): H 7.659 7.659 8.545 -0.886 RESID 121 (V): N 122.512 122.512 114.347 8.165 RESID 121 (V): HA 3.385 3.385 4.018 -0.633 RESID 121 (V): CA 64.090 64.090 63.790 0.300 RESID 121 (V): CB 28.680 28.680 32.068 -3.388 RESID 121 (V): H 7.887 7.887 7.202 0.685 RESID 122 (D): N 119.993 119.993 120.927 -0.934 RESID 122 (D): HA 4.157 4.157 4.535 -0.378 RESID 122 (D): CA 54.901 54.901 56.089 -1.188 RESID 122 (D): CB 37.572 37.572 39.546 -1.974 RESID 122 (D): H 7.973 7.973 8.607 -0.634 RESID 123 (E): N 119.521 119.521 114.989 4.532 RESID 123 (E): HA 3.880 3.880 4.481 -0.601 RESID 123 (E): CA 56.612 56.612 56.453 0.159 RESID 123 (E): CB 26.172 26.172 31.072 -4.900 RESID 123 (E): H 7.903 7.903 8.135 -0.232 RESID 124 (M): N 118.961 118.961 120.065 -1.104 RESID 124 (M): HA 3.892 3.892 4.487 -0.595 RESID 124 (M): CA 56.905 56.905 56.711 0.194 RESID 124 (M): CB 29.250 29.250 33.584 -4.334 RESID 124 (M): H 7.496 7.496 7.809 -0.313 RESID 125 (I): N 117.801 117.801 119.100 -1.299 RESID 125 (I): HA 3.409 3.409 3.846 -0.437 RESID 125 (I): CA 60.131 60.131 64.409 -4.278 RESID 125 (I): CB 33.240 33.240 37.785 -4.545 RESID 125 (I): H 7.762 7.762 7.752 0.010 RESID 126 (R): N 117.729 117.729 117.931 -0.202 RESID 126 (R): HA 3.883 3.883 4.051 -0.168 RESID 126 (R): CA 56.673 56.673 59.223 -2.550 RESID 126 (R): CB 29.478 29.478 29.962 -0.484 RESID 126 (R): H 8.055 8.055 8.616 -0.561 RESID 127 (E): N 117.539 117.539 116.900 0.639 RESID 127 (E): HA 3.861 3.861 4.195 -0.334 RESID 127 (E): CA 56.319 56.319 58.065 -1.746 RESID 127 (E): CB 26.286 26.286 29.387 -3.101 RESID 127 (E): H 7.700 7.700 8.138 -0.438 RESID 128 (A): N 116.677 116.677 120.410 -3.733 RESID 128 (A): HA 4.500 4.500 4.366 0.134 RESID 128 (A): CA 48.205 48.205 52.163 -3.958 RESID 128 (A): CB 19.633 19.633 20.545 -0.912 RESID 128 (A): H 7.223 7.223 7.338 -0.115 RESID 129 (D): N 118.030 118.030 119.371 -1.341 RESID 129 (D): HA 4.460 4.460 4.784 -0.324 RESID 129 (D): CA 51.485 51.485 55.962 -4.477 RESID 129 (D): CB 38.195 38.195 40.629 -2.434 RESID 129 (D): H 7.895 7.895 8.104 -0.209 RESID 130 (I): N 127.693 127.693 126.489 1.204 RESID 130 (I): HA 3.797 3.797 3.993 -0.196 RESID 130 (I): CA 60.522 60.522 63.418 -2.896 RESID 130 (I): CB 36.090 36.090 38.637 -2.547 RESID 130 (I): H 8.148 8.148 9.031 -0.883 RESID 131 (D): N 116.409 116.409 119.823 -3.414 RESID 131 (D): HA 4.376 4.376 4.668 -0.292 RESID 131 (D): CA 51.187 51.187 54.385 -3.198 RESID 131 (D): CB 37.468 37.468 41.971 -4.503 RESID 131 (D): H 8.288 8.288 8.040 0.248 RESID 132 (G): N 108.363 108.363 108.066 0.297 RESID 132 (G): CA 44.638 44.638 45.344 -0.706 RESID 132 (G): H 7.630 7.630 8.350 -0.720 RESID 133 (D): N 120.183 120.183 120.462 -0.279 RESID 133 (D): HA 4.329 4.329 4.458 -0.129 RESID 133 (D): CA 50.942 50.942 53.603 -2.661 RESID 133 (D): CB 37.458 37.458 41.005 -3.547 RESID 133 (D): H 8.298 8.298 8.169 0.129 RESID 134 (G): N 112.149 112.149 108.017 4.132 RESID 134 (G): CA 43.122 43.122 45.712 -2.590 RESID 134 (G): H 10.079 10.079 8.877 1.202 RESID 135 (Q): N 115.069 115.069 118.879 -3.810 RESID 135 (Q): HA 4.844 4.844 4.516 0.328 RESID 135 (Q): CA 50.454 50.454 55.908 -5.454 RESID 135 (Q): CB 30.614 30.614 32.576 -1.962 RESID 135 (Q): H 7.922 7.922 8.177 -0.255 RESID 136 (V): N 125.107 125.107 117.870 7.237 RESID 136 (V): HA 5.096 5.096 4.089 1.007 RESID 136 (V): CA 58.713 58.713 62.299 -3.586 RESID 136 (V): CB 31.416 31.416 32.355 -0.939 RESID 136 (V): H 9.046 9.046 8.825 0.221 RESID 137 (N): N 128.858 128.858 123.405 5.453 RESID 137 (N): HA 5.226 5.226 5.016 0.210 RESID 137 (N): CA 48.352 48.352 51.944 -3.592 RESID 137 (N): CB 35.640 35.640 40.080 -4.440 RESID 137 (N): H 9.458 9.458 8.853 0.605 RESID 138 (Y): N 118.481 118.481 120.639 -2.158 RESID 138 (Y): HA 3.603 3.603 4.301 -0.698 RESID 138 (Y): CA 59.669 59.669 63.124 -3.455 RESID 138 (Y): CB 37.572 37.572 38.214 -0.642 RESID 138 (Y): H 8.235 8.235 8.937 -0.702 RESID 139 (E): N 118.474 118.474 118.455 0.019 RESID 139 (E): HA 3.868 3.868 4.070 -0.202 RESID 139 (E): CA 57.540 57.540 59.339 -1.799 RESID 139 (E): CB 26.274 26.274 28.849 -2.575 RESID 139 (E): H 8.067 8.067 9.010 -0.943 RESID 140 (E): N 119.279 119.279 118.935 0.344 RESID 140 (E): HA 3.880 3.880 4.255 -0.375 RESID 140 (E): CA 56.025 56.025 58.413 -2.388 RESID 140 (E): CB 26.274 26.274 29.790 -3.516 RESID 140 (E): H 8.742 8.742 8.557 0.185 RESID 141 (F): N 124.141 124.141 119.486 4.655 RESID 141 (F): HA 3.602 3.602 4.196 -0.594 RESID 141 (F): CA 59.447 59.447 60.362 -0.915 RESID 141 (F): CB 37.686 37.686 39.276 -1.590 RESID 141 (F): H 8.593 8.593 7.845 0.748 RESID 142 (V): N 118.383 118.383 117.706 0.677 RESID 142 (V): HA 2.986 2.986 3.712 -0.726 RESID 142 (V): CA 64.432 64.432 65.595 -1.163 RESID 142 (V): CB 28.908 28.908 32.017 -3.109 RESID 142 (V): H 8.776 8.776 7.952 0.824 RESID 143 (Q): N 119.891 119.891 120.437 -0.546 RESID 143 (Q): HA 3.671 3.671 4.010 -0.339 RESID 143 (Q): CA 56.514 56.514 58.837 -2.323 RESID 143 (Q): CB 25.246 25.246 28.250 -3.004 RESID 143 (Q): H 7.787 7.787 7.885 -0.098 RESID 144 (M): N 118.429 118.429 116.322 2.107 RESID 144 (M): HA 3.892 3.892 4.169 -0.277 RESID 144 (M): CA 55.683 55.683 57.960 -2.277 RESID 144 (M): CB 28.110 28.110 31.189 -3.079 RESID 144 (M): H 7.450 7.450 7.998 -0.548 RESID 145 (M): N 114.145 114.145 116.815 -2.670 RESID 145 (M): HA 3.905 3.905 4.557 -0.652 RESID 145 (M): CA 53.630 53.630 57.674 -4.044 RESID 145 (M): CB 29.592 29.592 32.973 -3.381 RESID 145 (M): H 7.724 7.724 8.317 -0.593 RESID 146 (T): N 108.482 108.482 112.394 -3.912 RESID 146 (T): HA 4.170 4.170 4.413 -0.243 RESID 146 (T): CA 59.251 59.251 62.446 -3.195 RESID 146 (T): CB 67.896 67.896 70.153 -2.257 RESID 146 (T): H 7.700 7.700 7.674 0.026 RESID 147 (A): N 126.469 126.469 126.441 0.028 RESID 147 (A): HA 4.095 4.095 4.063 0.032 RESID 147 (A): CA 50.307 50.307 54.048 -3.741 RESID 147 (A): CB 16.336 16.336 19.204 -2.868 RESID 147 (A): H 7.291 7.291 8.818 -1.527 N HA C CA CB H RESID 4 (L): 0.725 -0.171 ----- -2.304 -1.080 0.138 RESID 5 (T): 0.155 -0.234 ----- -1.205 -2.642 0.707 RESID 6 (E): -0.791 -0.111 ----- -2.653 -2.804 0.175 RESID 7 (E): 0.608 -0.149 ----- -2.378 -2.578 -0.057 RESID 8 (Q): 0.916 -0.257 ----- -1.701 -2.075 -0.112 RESID 9 (I): -1.797 -0.821 ----- -0.022 -1.401 0.600 RESID 10 (A): -0.541 -0.224 ----- -1.780 -3.876 -0.428 RESID 11 (E): 4.150 -0.979 ----- -0.275 -4.299 -0.057 RESID 12 (F): 0.295 0.091 ----- -4.303 -5.291 0.026 RESID 13 (K): 2.695 0.321 ----- -0.851 -2.489 1.103 RESID 14 (E): -0.319 -0.315 ----- -2.077 -2.932 -0.066 RESID 15 (A): -1.665 -0.062 ----- -2.007 -2.318 -1.164 RESID 16 (F): 1.411 -0.584 ----- -0.847 -3.852 0.383 RESID 17 (S): -4.396 -0.321 ----- -1.729 -2.695 0.419 RESID 18 (L): -0.270 -0.463 ----- -2.071 -3.513 -1.098 RESID 19 (F): 1.048 -0.663 ----- -0.825 -7.878 -0.272 RESID 20 (D): 0.457 0.274 ----- -2.891 -1.218 -0.768 RESID 21 (K): 3.293 -0.491 ----- -1.213 -2.874 0.162 RESID 22 (D): -3.236 -0.128 ----- -4.315 -4.066 0.371 RESID 23 (G): 2.867 ----- ----- -1.516 ----- -0.427 RESID 24 (D): -0.039 -0.356 ----- -2.654 -3.774 0.623 RESID 25 (G): 2.337 ----- ----- -3.054 ----- 1.632 RESID 26 (T): -7.018 1.069 ----- -2.761 -1.546 -0.168 RESID 27 (I): -5.913 -0.492 ----- -2.378 -2.825 0.028 RESID 28 (T): -4.024 0.538 ----- -3.591 -1.878 0.371 RESID 29 (T): -3.029 -0.121 ----- -1.293 -2.883 -0.113 RESID 30 (K): -2.562 -0.049 ----- -3.171 -2.620 -1.089 RESID 31 (E): 2.474 -0.176 ----- 0.732 -3.695 -0.289 RESID 32 (L): -2.006 0.095 ----- -2.449 -2.356 -0.338 RESID 33 (G): 0.704 ----- ----- -1.883 ----- 0.591 RESID 34 (T): -0.221 -0.121 ----- -2.052 -2.795 0.078 RESID 35 (V): 1.474 -0.601 ----- -0.318 -1.469 0.375 RESID 36 (M): 0.015 -0.306 ----- -2.285 -6.649 0.390 RESID 37 (R): 0.169 -0.767 ----- -2.519 -3.075 0.187 RESID 38 (S): 1.493 -0.121 ----- -1.669 4.469 -0.275 RESID 39 (L): 0.962 0.014 ----- -3.607 -1.837 -0.139 RESID 40 (G): 0.049 ----- ----- -1.787 ----- -0.086 RESID 41 (Q): -3.189 -0.069 ----- -2.736 0.837 0.021 RESID 42 (N): -4.848 -0.008 ----- -1.619 -2.222 -0.110 RESID 44 (T): -1.707 -0.228 ----- -3.638 -2.995 0.765 RESID 45 (E): -1.437 -0.301 ----- -1.834 -3.111 -0.104 RESID 46 (A): -1.793 -0.339 ----- -2.543 -2.961 0.247 RESID 47 (E): 0.001 -0.556 ----- -2.243 -2.580 -0.939 RESID 48 (L): -0.168 -0.188 ----- -2.287 -1.946 0.623 RESID 49 (Q): 0.281 -0.307 ----- -1.282 -1.857 0.276 RESID 50 (D): -2.440 -0.241 ----- -2.300 -3.251 0.051 RESID 51 (M): 1.085 -0.580 ----- 0.192 -2.697 0.040 RESID 52 (I): -1.290 -0.467 ----- -0.616 -0.908 0.325 RESID 53 (N): -0.641 -0.220 ----- -2.931 -3.715 0.206 RESID 54 (E): -1.186 -0.318 ----- -1.460 -3.872 -0.086 RESID 55 (V): -5.859 0.351 ----- -6.266 -1.768 -0.866 RESID 56 (D): 1.796 -0.117 ----- -3.421 -2.896 0.531 RESID 57 (A): 3.825 -0.278 ----- -1.044 -4.017 0.089 RESID 58 (D): -4.418 -0.276 ----- -3.433 -5.209 0.611 RESID 59 (G): 0.448 ----- ----- -1.020 ----- -0.839 RESID 60 (N): 1.480 -0.045 ----- -1.276 -1.103 0.976 RESID 61 (G): -0.004 ----- ----- -2.866 ----- 1.278 RESID 62 (T): -1.997 -0.133 ----- -1.085 -5.250 -0.003 RESID 63 (I): -4.319 -0.566 ----- 0.630 -3.042 0.160 RESID 64 (D): -4.462 -0.262 ----- -5.195 -4.450 -0.144 RESID 65 (F): -0.352 -1.139 ----- -4.264 -3.280 0.134 RESID 67 (E): 2.959 -0.360 ----- -0.309 -3.425 -0.352 RESID 68 (F): 3.383 -0.660 ----- -0.433 -1.532 1.002 RESID 69 (L): -1.751 -0.848 ----- -3.229 -2.995 1.286 RESID 70 (T): 2.408 -0.246 ----- -2.627 -2.730 -0.633 RESID 71 (M): 2.258 -0.373 ----- -2.528 -2.110 0.189 RESID 72 (M): -0.309 -0.515 ----- -3.784 -3.647 0.258 RESID 73 (A): -0.939 -0.289 ----- -2.287 -3.768 -0.034 RESID 74 (R): 0.828 -0.286 ----- -2.069 -1.876 -0.540 RESID 75 (K): -0.056 -0.260 ----- -2.931 -6.526 0.032 RESID 76 (M): 5.468 -0.541 ----- -2.770 -4.984 0.383 RESID 77 (K): 0.009 -0.147 ----- -2.159 -4.868 -0.359 RESID 78 (D): 5.623 -0.561 ----- -2.575 -1.718 0.144 RESID 79 (T): -2.769 -0.035 ----- -3.651 -1.567 0.173 RESID 80 (D): -5.508 -0.149 ----- -4.613 -5.182 0.154 RESID 81 (S): 1.378 -0.165 ----- -3.808 -2.352 -0.180 RESID 82 (E): 0.364 -0.361 ----- -2.442 0.727 0.112 RESID 83 (E): 1.088 -0.266 ----- -2.066 0.091 -0.553 RESID 84 (E): -0.059 -0.664 ----- -1.968 -3.764 0.574 RESID 85 (I): 2.130 -0.357 ----- -2.330 -3.016 0.563 RESID 86 (R): 1.959 -0.283 ----- -2.169 -2.892 0.432 RESID 87 (E): -0.636 -0.484 ----- -2.003 -3.594 0.274 RESID 88 (A): -1.776 -0.185 ----- -2.567 -3.196 -0.397 RESID 89 (F): 0.611 -1.373 ----- 0.492 -2.398 1.041 RESID 90 (R): -3.024 0.108 ----- -1.141 -2.548 0.344 RESID 91 (V): 0.007 -0.647 ----- -1.357 -3.851 -0.402 RESID 92 (F): -2.508 -0.378 ----- -1.739 -1.816 -1.196 RESID 93 (D): -3.623 -0.078 ----- -5.658 -4.713 0.441 RESID 94 (K): 0.108 -0.265 ----- -1.498 -2.816 -0.849 RESID 95 (D): -4.223 -0.065 ----- -4.022 -4.289 -0.214 RESID 96 (G): 2.044 ----- ----- -1.961 ----- -0.741 RESID 97 (N): 1.130 -0.297 ----- -3.115 -3.990 -0.007 RESID 98 (G): 4.904 ----- ----- -2.913 ----- 2.515 RESID 99 (Y): -3.386 0.045 ----- -2.409 0.759 0.091 RESID 100 (I): 0.745 0.239 ----- -2.962 -0.494 1.868 RESID 101 (S): 1.856 0.360 ----- -5.344 -0.872 0.202 RESID 102 (A): -2.741 -0.337 ----- -1.767 -3.474 0.078 RESID 103 (A): -1.557 -0.357 ----- -1.721 -3.607 -0.232 RESID 104 (E): -0.294 -0.204 ----- -2.351 -3.347 0.031 RESID 105 (L): 0.494 -0.270 ----- -2.541 -2.890 -0.305 RESID 106 (R): -0.817 -0.153 ----- -3.014 0.779 1.120 RESID 107 (H): -0.287 -0.508 ----- -2.591 -2.614 -0.501 RESID 108 (V): -1.635 -0.103 ----- -2.262 -2.140 -0.768 RESID 109 (M): -3.399 0.167 ----- -5.502 -2.724 -0.207 RESID 110 (T): 3.284 -0.170 ----- -1.318 -2.312 0.232 RESID 111 (N): 4.277 -0.313 ----- -2.277 -3.467 0.650 RESID 112 (L): 0.758 -0.067 ----- -3.456 -3.007 -0.200 RESID 113 (G): 2.276 ----- ----- -2.350 ----- -0.537 RESID 114 (E): -1.173 -0.228 ----- -2.971 -5.811 -0.515 RESID 115 (K): 3.195 -0.233 ----- -2.592 -3.181 0.211 RESID 116 (L): -0.984 -0.171 ----- -3.028 -2.431 -0.380 RESID 117 (T): -4.150 -0.015 ----- -3.688 -2.286 0.276 RESID 118 (D): 1.036 -0.377 ----- -2.357 -4.008 0.131 RESID 119 (E): 1.935 -0.566 ----- -0.097 -3.482 -0.029 RESID 120 (E): 2.225 -0.331 ----- -1.501 -3.975 -0.886 RESID 121 (V): 8.165 -0.633 ----- 0.300 -3.388 0.685 RESID 122 (D): -0.934 -0.378 ----- -1.188 -1.974 -0.634 RESID 123 (E): 4.532 -0.601 ----- 0.159 -4.900 -0.232 RESID 124 (M): -1.104 -0.595 ----- 0.194 -4.334 -0.313 RESID 125 (I): -1.299 -0.437 ----- -4.278 -4.545 0.010 RESID 126 (R): -0.202 -0.168 ----- -2.550 -0.484 -0.561 RESID 127 (E): 0.639 -0.334 ----- -1.746 -3.101 -0.438 RESID 128 (A): -3.733 0.134 ----- -3.958 -0.912 -0.115 RESID 129 (D): -1.341 -0.324 ----- -4.477 -2.434 -0.209 RESID 130 (I): 1.204 -0.196 ----- -2.896 -2.547 -0.883 RESID 131 (D): -3.414 -0.292 ----- -3.198 -4.503 0.248 RESID 132 (G): 0.297 ----- ----- -0.706 ----- -0.720 RESID 133 (D): -0.279 -0.129 ----- -2.661 -3.547 0.129 RESID 134 (G): 4.132 ----- ----- -2.590 ----- 1.202 RESID 135 (Q): -3.810 0.328 ----- -5.454 -1.962 -0.255 RESID 136 (V): 7.237 1.007 ----- -3.586 -0.939 0.221 RESID 137 (N): 5.453 0.210 ----- -3.592 -4.440 0.605 RESID 138 (Y): -2.158 -0.698 ----- -3.455 -0.642 -0.702 RESID 139 (E): 0.019 -0.202 ----- -1.799 -2.575 -0.943 RESID 140 (E): 0.344 -0.375 ----- -2.388 -3.516 0.185 RESID 141 (F): 4.655 -0.594 ----- -0.915 -1.590 0.748 RESID 142 (V): 0.677 -0.726 ----- -1.163 -3.109 0.824 RESID 143 (Q): -0.546 -0.339 ----- -2.323 -3.004 -0.098 RESID 144 (M): 2.107 -0.277 ----- -2.277 -3.079 -0.548 RESID 145 (M): -2.670 -0.652 ----- -4.044 -3.381 -0.593 RESID 146 (T): -3.912 -0.243 ----- -3.195 -2.257 0.026 RESID 147 (A): 0.028 0.032 ----- -3.741 -2.868 -1.527 DATA CS_STAT_INFO N RMS: 2.690 ppm Count: 143 Average Difference: 0.119 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 154 Average Difference: 0.201 +/- 0.351 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: 2.679 ppm Count: 143 Average Difference: 2.334 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 3.223 ppm Count: 132 Average Difference: 2.813 +/- 1.579 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 143 Average Difference: -0.030 +/- 0.611 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 121.643 -3.523 RESID 3 (Q): HA 4.688 4.688 4.391 0.297 RESID 3 (Q): CA 53.500 53.500 55.178 -1.678 RESID 3 (Q): CB 29.475 29.475 31.354 -1.879 RESID 3 (Q): H 8.134 8.134 8.308 -0.174 RESID 4 (L): N 121.407 121.407 120.945 0.462 RESID 4 (L): HA 4.460 4.460 4.724 -0.264 RESID 4 (L): CA 51.650 51.650 54.473 -2.823 RESID 4 (L): CB 40.715 40.715 41.664 -0.950 RESID 4 (L): H 8.202 8.202 8.298 -0.096 RESID 5 (T): N 112.733 112.733 110.136 2.597 RESID 5 (T): HA 4.265 4.265 4.472 -0.207 RESID 5 (T): CA 59.433 59.433 60.370 -0.937 RESID 5 (T): CB 67.475 67.475 70.170 -2.695 RESID 5 (T): H 8.691 8.691 7.758 0.933 RESID 6 (E): N 119.971 119.971 119.992 -0.021 RESID 6 (E): HA 3.854 3.854 3.915 -0.061 RESID 6 (E): CA 56.756 56.756 59.731 -2.975 RESID 6 (E): CB 26.508 26.508 29.358 -2.850 RESID 6 (E): H 8.953 8.953 8.848 0.105 RESID 7 (E): N 119.133 119.133 117.760 1.373 RESID 7 (E): HA 3.898 3.898 3.981 -0.083 RESID 7 (E): CA 56.756 56.756 58.803 -2.047 RESID 7 (E): CB 26.279 26.279 28.801 -2.522 RESID 7 (E): H 8.653 8.653 8.407 0.246 RESID 8 (Q): N 120.207 120.207 119.284 0.923 RESID 8 (Q): HA 3.957 3.957 4.174 -0.217 RESID 8 (Q): CA 57.099 57.099 58.647 -1.548 RESID 8 (Q): CB 26.737 26.737 28.709 -1.972 RESID 8 (Q): H 7.645 7.645 7.716 -0.071 RESID 9 (I): N 118.171 118.171 119.840 -1.669 RESID 9 (I): HA 3.354 3.354 3.324 0.030 RESID 9 (I): CA 62.714 62.714 62.602 0.112 RESID 9 (I): CB 35.216 35.216 36.499 -1.284 RESID 9 (I): H 8.153 8.153 7.358 0.795 RESID 10 (A): N 120.124 120.124 120.506 -0.382 RESID 10 (A): HA 3.966 3.966 4.277 -0.311 RESID 10 (A): CA 52.746 52.746 54.682 -1.936 RESID 10 (A): CB 15.165 15.165 19.039 -3.874 RESID 10 (A): H 7.835 7.835 8.322 -0.487 RESID 11 (E): N 119.983 119.983 116.564 3.419 RESID 11 (E): HA 3.904 3.904 4.914 -1.010 RESID 11 (E): CA 56.560 56.560 57.157 -0.597 RESID 11 (E): CB 27.425 27.425 31.233 -3.808 RESID 11 (E): H 7.706 7.706 7.818 -0.112 RESID 12 (F): N 119.907 119.907 119.904 0.003 RESID 12 (F): HA 4.726 4.726 4.681 0.045 RESID 12 (F): CA 55.839 55.839 58.911 -3.072 RESID 12 (F): CB 33.955 33.955 38.739 -4.784 RESID 12 (F): H 8.728 8.728 9.034 -0.306 RESID 13 (K): N 121.208 121.208 120.474 0.734 RESID 13 (K): HA 3.904 3.904 3.808 0.096 RESID 13 (K): CA 57.290 57.290 59.025 -1.735 RESID 13 (K): CB 30.174 30.174 32.427 -2.253 RESID 13 (K): H 9.161 9.161 8.442 0.719 RESID 14 (E): N 120.226 120.226 120.540 -0.314 RESID 14 (E): HA 3.953 3.953 4.176 -0.223 RESID 14 (E): CA 56.460 56.460 58.622 -2.162 RESID 14 (E): CB 26.623 26.623 29.446 -2.823 RESID 14 (E): H 7.980 7.980 8.076 -0.096 RESID 15 (A): N 120.572 120.572 121.997 -1.425 RESID 15 (A): HA 4.170 4.170 4.190 -0.020 RESID 15 (A): CA 52.750 52.750 54.869 -2.119 RESID 15 (A): CB 16.425 16.425 18.659 -2.234 RESID 15 (A): H 7.563 7.563 8.559 -0.996 RESID 16 (F): N 117.784 117.784 117.039 0.745 RESID 16 (F): HA 3.904 3.904 4.397 -0.493 RESID 16 (F): CA 59.540 59.540 58.598 0.942 RESID 16 (F): CB 36.820 36.820 39.434 -2.614 RESID 16 (F): H 8.453 8.453 7.478 0.975 RESID 17 (S): N 110.774 110.774 115.203 -4.429 RESID 17 (S): HA 4.086 4.086 3.917 0.169 RESID 17 (S): CA 58.560 58.560 59.193 -0.632 RESID 17 (S): CB 60.651 60.651 62.687 -2.036 RESID 17 (S): H 8.351 8.351 7.856 0.495 RESID 18 (L): N 120.947 120.947 121.646 -0.699 RESID 18 (L): HA 3.614 3.614 3.952 -0.338 RESID 18 (L): CA 55.839 55.839 58.191 -2.352 RESID 18 (L): CB 39.111 39.111 42.526 -3.416 RESID 18 (L): H 7.278 7.278 8.360 -1.082 RESID 19 (F): N 114.458 114.458 113.726 0.732 RESID 19 (F): HA 3.904 3.904 4.430 -0.526 RESID 19 (F): CA 56.870 56.870 58.131 -1.261 RESID 19 (F): CB 33.841 33.841 41.632 -7.791 RESID 19 (F): H 7.304 7.304 7.484 -0.180 RESID 20 (D): N 122.233 122.233 122.183 0.050 RESID 20 (D): HA 4.874 4.874 4.778 0.096 RESID 20 (D): CA 50.454 50.454 53.547 -3.093 RESID 20 (D): CB 37.622 37.622 39.248 -1.626 RESID 20 (D): H 7.233 7.233 8.029 -0.796 RESID 21 (K): N 123.433 123.433 121.964 1.469 RESID 21 (K): HA 3.771 3.771 4.059 -0.288 RESID 21 (K): CA 56.025 56.025 58.390 -2.365 RESID 21 (K): CB 29.601 29.601 32.418 -2.817 RESID 21 (K): H 8.007 8.007 7.770 0.237 RESID 22 (D): N 116.890 116.890 118.965 -2.075 RESID 22 (D): HA 4.400 4.400 4.537 -0.137 RESID 22 (D): CA 50.683 50.683 54.594 -3.911 RESID 22 (D): CB 37.049 37.049 41.068 -4.019 RESID 22 (D): H 8.641 8.641 8.274 0.367 RESID 23 (G): N 110.068 110.068 106.407 3.661 RESID 23 (G): CA 43.745 43.745 45.269 -1.524 RESID 23 (G): H 7.938 7.938 8.148 -0.210 RESID 24 (D): N 120.219 120.219 119.831 0.388 RESID 24 (D): HA 4.367 4.367 4.751 -0.384 RESID 24 (D): CA 51.040 51.040 53.946 -2.906 RESID 24 (D): CB 37.438 37.438 40.865 -3.427 RESID 24 (D): H 8.723 8.723 8.016 0.707 RESID 25 (G): N 111.889 111.889 109.045 2.844 RESID 25 (G): CA 42.680 42.680 46.762 -4.082 RESID 25 (G): H 10.132 10.132 8.837 1.295 RESID 26 (T): N 109.844 109.844 116.668 -6.824 RESID 26 (T): HA 5.386 5.386 5.052 0.334 RESID 26 (T): CA 56.950 56.950 61.018 -4.068 RESID 26 (T): CB 70.234 70.234 71.105 -0.871 RESID 26 (T): H 7.507 7.507 8.110 -0.603 RESID 27 (I): N 110.289 110.289 116.607 -6.318 RESID 27 (I): HA 3.891 3.891 4.666 -0.775 RESID 27 (I): CA 58.360 58.360 58.513 -0.153 RESID 27 (I): CB 35.559 35.559 41.125 -5.566 RESID 27 (I): H 8.191 8.191 8.947 -0.756 RESID 28 (T): N 110.507 110.507 115.769 -5.262 RESID 28 (T): HA 4.895 4.895 4.378 0.517 RESID 28 (T): CA 57.787 57.787 62.597 -4.810 RESID 28 (T): CB 68.099 68.099 69.412 -1.313 RESID 28 (T): H 8.265 8.265 8.393 -0.128 RESID 29 (T): N 112.331 112.331 116.325 -3.994 RESID 29 (T): HA 3.941 3.941 4.053 -0.112 RESID 29 (T): CA 63.840 63.840 65.170 -1.330 RESID 29 (T): CB 65.807 65.807 68.585 -2.778 RESID 29 (T): H 8.225 8.225 8.302 -0.077 RESID 30 (K): N 118.985 118.985 122.051 -3.066 RESID 30 (K): HA 3.965 3.965 4.036 -0.071 RESID 30 (K): CA 55.839 55.839 59.058 -3.219 RESID 30 (K): CB 29.372 29.372 31.905 -2.533 RESID 30 (K): H 7.559 7.559 8.527 -0.968 RESID 31 (E): N 117.233 117.233 114.543 2.690 RESID 31 (E): HA 3.965 3.965 4.151 -0.186 RESID 31 (E): CA 57.140 57.140 56.264 0.876 RESID 31 (E): CB 26.393 26.393 29.278 -2.885 RESID 31 (E): H 7.431 7.431 7.642 -0.211 RESID 32 (L): N 120.701 120.701 122.692 -1.991 RESID 32 (L): HA 3.880 3.880 3.788 0.092 RESID 32 (L): CA 55.520 55.520 57.905 -2.385 RESID 32 (L): CB 39.226 39.226 41.597 -2.371 RESID 32 (L): H 7.270 7.270 7.780 -0.510 RESID 33 (G): N 105.217 105.217 104.493 0.724 RESID 33 (G): CA 45.642 45.642 47.660 -2.018 RESID 33 (G): H 8.737 8.737 8.307 0.430 RESID 34 (T): N 118.196 118.196 118.620 -0.424 RESID 34 (T): HA 3.916 3.916 4.165 -0.249 RESID 34 (T): CA 63.859 63.859 66.169 -2.310 RESID 34 (T): CB 65.807 65.807 68.612 -2.805 RESID 34 (T): H 7.446 7.446 7.539 -0.093 RESID 35 (V): N 122.546 122.546 121.186 1.360 RESID 35 (V): HA 3.373 3.373 4.003 -0.630 RESID 35 (V): CA 64.088 64.088 64.697 -0.609 RESID 35 (V): CB 28.799 28.799 30.131 -1.332 RESID 35 (V): H 7.889 7.889 7.699 0.190 RESID 36 (M): N 118.307 118.307 117.828 0.479 RESID 36 (M): HA 3.880 3.880 4.206 -0.326 RESID 36 (M): CA 56.870 56.870 59.194 -2.324 RESID 36 (M): CB 26.279 26.279 32.877 -6.598 RESID 36 (M): H 8.386 8.386 8.016 0.370 RESID 37 (R): N 119.233 119.233 119.383 -0.150 RESID 37 (R): HA 3.904 3.904 4.412 -0.508 RESID 37 (R): CA 56.170 56.170 58.832 -2.662 RESID 37 (R): CB 27.310 27.310 30.322 -3.012 RESID 37 (R): H 8.451 8.451 8.486 -0.035 RESID 38 (S): N 118.720 118.720 117.033 1.687 RESID 38 (S): HA 4.176 4.176 4.291 -0.115 RESID 38 (S): CA 59.250 59.250 60.859 -1.609 RESID 38 (S): CB 67.411 67.411 62.907 4.504 RESID 38 (S): H 8.040 8.040 8.235 -0.195 RESID 39 (L): N 120.896 120.896 119.606 1.290 RESID 39 (L): HA 4.460 4.460 4.470 -0.010 RESID 39 (L): CA 51.330 51.330 54.956 -3.626 RESID 39 (L): CB 40.257 40.257 42.279 -2.022 RESID 39 (L): H 7.263 7.263 7.297 -0.034 RESID 40 (G): N 106.917 106.917 106.316 0.601 RESID 40 (G): CA 42.880 42.880 44.555 -1.675 RESID 40 (G): H 7.841 7.841 7.923 -0.082 RESID 41 (Q): N 117.171 117.171 120.663 -3.492 RESID 41 (Q): HA 4.243 4.243 4.308 -0.065 RESID 41 (Q): CA 52.631 52.631 55.790 -3.159 RESID 41 (Q): CB 30.747 30.747 29.716 1.031 RESID 41 (Q): H 7.687 7.687 7.724 -0.037 RESID 42 (N): N 116.423 116.423 121.142 -4.719 RESID 42 (N): HA 5.016 5.016 5.042 -0.026 RESID 42 (N): CA 48.640 48.640 50.811 -2.171 RESID 42 (N): CB 36.591 36.591 39.438 -2.847 RESID 42 (N): H 8.601 8.601 8.685 -0.084 RESID 44 (T): N 113.033 113.033 113.834 -0.801 RESID 44 (T): HA 4.279 4.279 4.512 -0.233 RESID 44 (T): CA 57.640 57.640 59.097 -1.457 RESID 44 (T): CB 68.328 68.328 70.091 -1.762 RESID 44 (T): H 8.711 8.711 8.286 0.425 RESID 45 (E): N 120.233 120.233 119.868 0.365 RESID 45 (E): HA 3.892 3.892 4.248 -0.356 RESID 45 (E): CA 56.756 56.756 58.725 -1.969 RESID 45 (E): CB 26.393 26.393 29.635 -3.242 RESID 45 (E): H 8.781 8.781 8.956 -0.175 RESID 46 (A): N 120.833 120.833 122.389 -1.556 RESID 46 (A): HA 3.868 3.868 4.180 -0.312 RESID 46 (A): CA 52.310 52.310 54.715 -2.405 RESID 46 (A): CB 15.394 15.394 18.391 -2.997 RESID 46 (A): H 8.251 8.251 7.569 0.682 RESID 47 (E): N 118.672 118.672 117.009 1.663 RESID 47 (E): HA 3.965 3.965 4.227 -0.262 RESID 47 (E): CA 56.641 56.641 58.371 -1.730 RESID 47 (E): CB 26.623 26.623 30.008 -3.385 RESID 47 (E): H 7.668 7.668 8.341 -0.673 RESID 48 (L): N 119.645 119.645 118.958 0.687 RESID 48 (L): HA 3.892 3.892 4.120 -0.228 RESID 48 (L): CA 55.610 55.610 57.547 -1.937 RESID 48 (L): CB 39.340 39.340 41.575 -2.235 RESID 48 (L): H 8.244 8.244 7.510 0.734 RESID 49 (Q): N 117.446 117.446 118.123 -0.677 RESID 49 (Q): HA 3.892 3.892 4.246 -0.354 RESID 49 (Q): CA 56.756 56.756 57.841 -1.085 RESID 49 (Q): CB 26.508 26.508 28.848 -2.340 RESID 49 (Q): H 7.980 7.980 7.929 0.051 RESID 50 (D): N 118.733 118.733 120.017 -1.284 RESID 50 (D): HA 4.267 4.267 4.590 -0.323 RESID 50 (D): CA 54.700 54.700 56.837 -2.137 RESID 50 (D): CB 37.622 37.622 40.945 -3.323 RESID 50 (D): H 7.761 7.761 7.640 0.121 RESID 51 (M): N 118.996 118.996 118.295 0.701 RESID 51 (M): HA 3.892 3.892 4.782 -0.890 RESID 51 (M): CA 56.560 56.560 56.861 -0.301 RESID 51 (M): CB 29.601 29.601 33.003 -3.402 RESID 51 (M): H 7.900 7.900 8.576 -0.676 RESID 52 (I): N 118.833 118.833 119.960 -1.127 RESID 52 (I): HA 3.348 3.348 3.773 -0.425 RESID 52 (I): CA 62.484 62.484 63.949 -1.465 RESID 52 (I): CB 35.330 35.330 37.561 -2.231 RESID 52 (I): H 8.261 8.261 7.580 0.681 RESID 53 (N): N 117.296 117.296 115.648 1.648 RESID 53 (N): HA 4.243 4.243 4.444 -0.201 RESID 53 (N): CA 53.090 53.090 56.262 -3.172 RESID 53 (N): CB 35.330 35.330 38.812 -3.482 RESID 53 (N): H 8.186 8.186 8.429 -0.243 RESID 54 (E): N 117.133 117.133 117.566 -0.433 RESID 54 (E): HA 3.965 3.965 4.220 -0.255 RESID 54 (E): CA 56.412 56.412 58.222 -1.810 RESID 54 (E): CB 26.508 26.508 30.218 -3.710 RESID 54 (E): H 7.501 7.501 7.614 -0.113 RESID 55 (V): N 112.928 112.928 120.349 -7.421 RESID 55 (V): HA 4.194 4.194 3.914 0.280 RESID 55 (V): CA 59.505 59.505 65.917 -6.412 RESID 55 (V): CB 30.174 30.174 32.075 -1.901 RESID 55 (V): H 7.575 7.575 8.535 -0.960 RESID 56 (D): N 121.771 121.771 119.528 2.243 RESID 56 (D): HA 4.388 4.388 4.521 -0.133 RESID 56 (D): CA 50.990 50.990 54.142 -3.152 RESID 56 (D): CB 36.820 36.820 39.558 -2.738 RESID 56 (D): H 8.401 8.401 8.003 0.398 RESID 57 (A): N 124.771 124.771 121.285 3.486 RESID 57 (A): HA 4.001 4.001 4.282 -0.281 RESID 57 (A): CA 52.402 52.402 53.508 -1.106 RESID 57 (A): CB 15.280 15.280 19.097 -3.817 RESID 57 (A): H 8.097 8.097 8.156 -0.059 RESID 58 (D): N 114.518 114.518 119.380 -4.862 RESID 58 (D): HA 4.400 4.400 4.648 -0.248 RESID 58 (D): CA 50.798 50.798 54.262 -3.464 RESID 58 (D): CB 36.934 36.934 41.723 -4.789 RESID 58 (D): H 8.376 8.376 7.881 0.495 RESID 59 (G): N 108.798 108.798 107.938 0.860 RESID 59 (G): CA 44.490 44.490 45.426 -0.936 RESID 59 (G): H 7.827 7.827 8.527 -0.700 RESID 60 (N): N 119.696 119.696 117.649 2.047 RESID 60 (N): HA 4.688 4.688 4.678 0.010 RESID 60 (N): CA 51.943 51.943 53.397 -1.454 RESID 60 (N): CB 38.424 38.424 39.843 -1.419 RESID 60 (N): H 9.253 9.253 8.228 1.025 RESID 61 (G): N 110.108 110.108 109.861 0.247 RESID 61 (G): CA 42.870 42.870 46.374 -3.504 RESID 61 (G): H 10.004 10.004 8.318 1.686 RESID 62 (T): N 110.533 110.533 111.530 -0.997 RESID 62 (T): HA 4.629 4.629 5.073 -0.444 RESID 62 (T): CA 59.162 59.162 60.722 -1.560 RESID 62 (T): CB 67.526 67.526 73.089 -5.563 RESID 62 (T): H 7.481 7.481 7.429 0.052 RESID 63 (I): N 118.533 118.533 122.325 -3.792 RESID 63 (I): HA 3.783 3.783 4.326 -0.543 RESID 63 (I): CA 60.537 60.537 60.076 0.461 RESID 63 (I): CB 36.018 36.018 41.902 -5.884 RESID 63 (I): H 8.820 8.820 9.010 -0.190 RESID 64 (D): N 122.928 122.928 126.614 -3.686 RESID 64 (D): HA 4.327 4.327 4.832 -0.505 RESID 64 (D): CA 51.027 51.027 55.164 -4.137 RESID 64 (D): CB 37.278 37.278 42.598 -5.320 RESID 64 (D): H 8.380 8.380 8.719 -0.339 RESID 65 (F): N 118.559 118.559 117.579 0.980 RESID 65 (F): HA 3.880 3.880 5.024 -1.144 RESID 65 (F): CA 56.870 56.870 59.952 -3.082 RESID 65 (F): CB 33.497 33.497 36.219 -2.722 RESID 65 (F): H 8.559 8.559 8.426 0.133 RESID 67 (E): N 117.546 117.546 114.845 2.701 RESID 67 (E): HA 3.904 3.904 4.328 -0.424 RESID 67 (E): CA 56.870 56.870 56.933 -0.063 RESID 67 (E): CB 26.623 26.623 29.644 -3.021 RESID 67 (E): H 7.995 7.995 8.254 -0.259 RESID 68 (F): N 122.032 122.032 120.581 1.451 RESID 68 (F): HA 3.904 3.904 4.411 -0.507 RESID 68 (F): CA 59.047 59.047 60.556 -1.509 RESID 68 (F): CB 36.934 36.934 39.694 -2.760 RESID 68 (F): H 8.377 8.377 7.654 0.723 RESID 69 (L): N 118.488 118.488 118.979 -0.491 RESID 69 (L): HA 3.179 3.179 4.070 -0.891 RESID 69 (L): CA 55.158 55.158 57.887 -2.729 RESID 69 (L): CB 38.195 38.195 41.820 -3.625 RESID 69 (L): H 8.393 8.393 7.842 0.551 RESID 70 (T): N 115.208 115.208 115.404 -0.196 RESID 70 (T): HA 3.638 3.638 3.843 -0.205 RESID 70 (T): CA 63.630 63.630 66.375 -2.745 RESID 70 (T): CB 65.578 65.578 68.514 -2.936 RESID 70 (T): H 7.658 7.658 8.053 -0.395 RESID 71 (M): N 121.221 121.221 118.456 2.765 RESID 71 (M): HA 3.892 3.892 4.223 -0.331 RESID 71 (M): CA 56.303 56.303 58.348 -2.045 RESID 71 (M): CB 29.831 29.831 32.046 -2.215 RESID 71 (M): H 7.653 7.653 7.351 0.302 RESID 72 (M): N 117.459 117.459 117.821 -0.362 RESID 72 (M): HA 3.892 3.892 4.260 -0.368 RESID 72 (M): CA 53.777 53.777 57.544 -3.767 RESID 72 (M): CB 29.029 29.029 32.391 -3.362 RESID 72 (M): H 7.956 7.956 7.353 0.603 RESID 73 (A): N 120.856 120.856 121.490 -0.634 RESID 73 (A): HA 3.868 3.868 4.191 -0.323 RESID 73 (A): CA 52.402 52.402 54.496 -2.094 RESID 73 (A): CB 15.280 15.280 19.017 -3.737 RESID 73 (A): H 8.230 8.230 8.037 0.193 RESID 74 (R): N 116.530 116.530 116.483 0.047 RESID 74 (R): HA 3.892 3.892 4.260 -0.368 RESID 74 (R): CA 56.297 56.297 57.924 -1.627 RESID 74 (R): CB 27.997 27.997 30.406 -2.409 RESID 74 (R): H 7.409 7.409 7.651 -0.242 RESID 75 (K): N 118.008 118.008 118.030 -0.022 RESID 75 (K): HA 3.965 3.965 4.247 -0.282 RESID 75 (K): CA 55.495 55.495 58.278 -2.783 RESID 75 (K): CB 26.279 26.279 32.579 -6.300 RESID 75 (K): H 7.657 7.657 7.901 -0.244 RESID 76 (M): N 117.646 117.646 113.277 4.369 RESID 76 (M): HA 4.146 4.146 4.695 -0.549 RESID 76 (M): CA 53.947 53.947 56.667 -2.720 RESID 76 (M): CB 29.487 29.487 34.177 -4.690 RESID 76 (M): H 7.883 7.883 7.227 0.656 RESID 77 (K): N 120.334 120.334 119.250 1.084 RESID 77 (K): HA 3.941 3.941 4.111 -0.170 RESID 77 (K): CA 56.526 56.526 58.578 -2.053 RESID 77 (K): CB 27.425 27.425 32.443 -5.018 RESID 77 (K): H 7.658 7.658 7.703 -0.045 RESID 78 (D): N 121.733 121.733 116.553 5.180 RESID 78 (D): HA 4.194 4.194 4.726 -0.532 RESID 78 (D): CA 52.516 52.516 56.101 -3.585 RESID 78 (D): CB 40.028 40.028 41.374 -1.346 RESID 78 (D): H 8.212 8.212 8.070 0.142 RESID 79 (T): N 114.651 114.651 116.681 -2.030 RESID 79 (T): HA 4.170 4.170 4.278 -0.108 RESID 79 (T): CA 59.391 59.391 61.730 -2.339 RESID 79 (T): CB 67.067 67.067 67.332 -0.265 RESID 79 (T): H 8.048 8.048 8.032 0.016 RESID 80 (D): N 122.484 122.484 120.911 1.573 RESID 80 (D): HA 4.363 4.363 4.354 0.009 RESID 80 (D): CA 50.850 50.850 55.193 -4.343 RESID 80 (D): CB 36.705 36.705 41.396 -4.691 RESID 80 (D): H 8.432 8.432 7.791 0.641 RESID 81 (S): N 117.135 117.135 116.969 0.166 RESID 81 (S): HA 4.267 4.267 4.241 0.026 RESID 81 (S): CA 56.870 56.870 60.285 -3.415 RESID 81 (S): CB 60.884 60.884 63.760 -2.876 RESID 81 (S): H 8.403 8.403 8.668 -0.265 RESID 82 (E): N 121.723 121.723 121.944 -0.221 RESID 82 (E): HA 3.883 3.883 4.371 -0.488 RESID 82 (E): CA 56.707 56.707 58.282 -1.575 RESID 82 (E): CB 29.831 29.831 29.345 0.486 RESID 82 (E): H 8.443 8.443 8.342 0.101 RESID 83 (E): N 119.259 119.259 118.623 0.636 RESID 83 (E): HA 3.883 3.883 4.163 -0.280 RESID 83 (E): CA 56.606 56.606 58.543 -1.937 RESID 83 (E): CB 29.364 29.364 29.192 0.173 RESID 83 (E): H 8.118 8.118 8.645 -0.527 RESID 84 (E): N 118.060 118.060 118.511 -0.451 RESID 84 (E): HA 3.871 3.871 4.448 -0.577 RESID 84 (E): CA 56.606 56.606 58.342 -1.736 RESID 84 (E): CB 25.817 25.817 29.408 -3.591 RESID 84 (E): H 8.212 8.212 7.791 0.421 RESID 85 (I): N 120.736 120.736 117.772 2.964 RESID 85 (I): HA 3.678 3.678 4.044 -0.366 RESID 85 (I): CA 62.484 62.484 64.742 -2.258 RESID 85 (I): CB 35.445 35.445 38.548 -3.103 RESID 85 (I): H 7.964 7.964 7.312 0.652 RESID 86 (R): N 121.452 121.452 120.578 0.874 RESID 86 (R): HA 3.989 3.989 4.164 -0.175 RESID 86 (R): CA 56.985 56.985 58.978 -1.993 RESID 86 (R): CB 26.856 26.856 29.129 -2.273 RESID 86 (R): H 8.351 8.351 8.098 0.253 RESID 87 (E): N 118.288 118.288 120.392 -2.104 RESID 87 (E): HA 3.861 3.861 4.232 -0.371 RESID 87 (E): CA 56.606 56.606 58.380 -1.774 RESID 87 (E): CB 25.817 25.817 29.074 -3.257 RESID 87 (E): H 8.238 8.238 8.103 0.135 RESID 88 (A): N 120.408 120.408 121.706 -1.298 RESID 88 (A): HA 4.013 4.013 4.298 -0.285 RESID 88 (A): CA 52.263 52.263 54.600 -2.337 RESID 88 (A): CB 15.080 15.080 18.613 -3.533 RESID 88 (A): H 7.960 7.960 8.369 -0.409 RESID 89 (F): N 118.123 118.123 117.739 0.384 RESID 89 (F): HA 3.058 3.058 3.414 -0.356 RESID 89 (F): CA 59.703 59.703 59.239 0.464 RESID 89 (F): CB 36.774 36.774 38.683 -1.909 RESID 89 (F): H 8.498 8.498 7.564 0.934 RESID 90 (R): N 116.002 116.002 118.911 -2.909 RESID 90 (R): HA 3.892 3.892 3.574 0.318 RESID 90 (R): CA 56.168 56.168 57.751 -1.583 RESID 90 (R): CB 27.654 27.654 29.387 -1.733 RESID 90 (R): H 7.860 7.860 7.386 0.474 RESID 91 (V): N 118.008 118.008 117.470 0.538 RESID 91 (V): HA 3.243 3.243 3.822 -0.579 RESID 91 (V): CA 63.357 63.357 64.970 -1.613 RESID 91 (V): CB 28.444 28.444 32.482 -4.038 RESID 91 (V): H 7.300 7.300 7.516 -0.216 RESID 92 (F): N 113.024 113.024 116.926 -3.902 RESID 92 (F): HA 3.967 3.967 4.447 -0.480 RESID 92 (F): CA 57.558 57.558 59.176 -1.618 RESID 92 (F): CB 38.838 38.838 40.181 -1.343 RESID 92 (F): H 6.805 6.805 7.399 -0.594 RESID 93 (D): N 116.393 116.393 120.656 -4.263 RESID 93 (D): HA 4.496 4.496 4.519 -0.023 RESID 93 (D): CA 49.525 49.525 55.307 -5.782 RESID 93 (D): CB 35.788 35.788 40.130 -4.342 RESID 93 (D): H 8.018 8.018 7.863 0.155 RESID 94 (K): N 125.158 125.158 124.839 0.319 RESID 94 (K): HA 3.892 3.892 4.188 -0.296 RESID 94 (K): CA 56.183 56.183 57.716 -1.533 RESID 94 (K): CB 29.945 29.945 32.747 -2.802 RESID 94 (K): H 7.721 7.721 8.433 -0.712 RESID 95 (D): N 113.893 113.893 118.064 -4.171 RESID 95 (D): HA 4.415 4.415 4.465 -0.050 RESID 95 (D): CA 50.683 50.683 54.708 -4.025 RESID 95 (D): CB 36.774 36.774 41.075 -4.301 RESID 95 (D): H 8.156 8.156 8.501 -0.345 RESID 96 (G): N 108.799 108.799 106.177 2.622 RESID 96 (G): CA 44.344 44.344 46.193 -1.849 RESID 96 (G): H 7.717 7.717 8.511 -0.794 RESID 97 (N): N 119.381 119.381 118.113 1.268 RESID 97 (N): HA 4.500 4.500 4.737 -0.237 RESID 97 (N): CA 49.916 49.916 52.897 -2.981 RESID 97 (N): CB 35.183 35.183 39.199 -4.016 RESID 97 (N): H 8.312 8.312 8.116 0.196 RESID 98 (G): N 112.330 112.330 106.671 5.659 RESID 98 (G): CA 42.434 42.434 45.313 -2.879 RESID 98 (G): H 10.555 10.555 7.960 2.595 RESID 99 (Y): N 116.075 116.075 119.506 -3.431 RESID 99 (Y): HA 4.871 4.871 4.722 0.149 RESID 99 (Y): CA 53.582 53.582 56.160 -2.578 RESID 99 (Y): CB 39.981 39.981 39.767 0.214 RESID 99 (Y): H 7.650 7.650 7.394 0.256 RESID 100 (I): N 126.834 126.834 126.629 0.205 RESID 100 (I): HA 4.493 4.493 4.361 0.132 RESID 100 (I): CA 58.616 58.616 61.657 -3.041 RESID 100 (I): CB 35.903 35.903 36.970 -1.067 RESID 100 (I): H 10.037 10.037 8.415 1.622 RESID 101 (S): N 123.486 123.486 122.572 0.914 RESID 101 (S): HA 4.738 4.738 4.591 0.147 RESID 101 (S): CA 52.897 52.897 57.231 -4.334 RESID 101 (S): CB 64.134 64.134 65.180 -1.046 RESID 101 (S): H 8.904 8.904 9.116 -0.212 RESID 102 (A): N 122.796 122.796 124.142 -1.346 RESID 102 (A): HA 3.747 3.747 4.079 -0.332 RESID 102 (A): CA 53.093 53.093 54.988 -1.895 RESID 102 (A): CB 15.114 15.114 18.331 -3.217 RESID 102 (A): H 9.246 9.246 8.565 0.681 RESID 103 (A): N 118.362 118.362 118.942 -0.580 RESID 103 (A): HA 3.861 3.861 4.190 -0.329 RESID 103 (A): CA 52.409 52.409 53.751 -1.342 RESID 103 (A): CB 15.456 15.456 18.751 -3.295 RESID 103 (A): H 8.214 8.214 8.381 -0.167 RESID 104 (E): N 120.187 120.187 120.576 -0.389 RESID 104 (E): HA 3.904 3.904 4.132 -0.228 RESID 104 (E): CA 56.563 56.563 59.008 -2.445 RESID 104 (E): CB 26.400 26.400 29.727 -3.328 RESID 104 (E): H 7.864 7.864 7.778 0.086 RESID 105 (L): N 121.050 121.050 119.980 1.070 RESID 105 (L): HA 3.892 3.892 4.234 -0.342 RESID 105 (L): CA 55.732 55.732 57.971 -2.239 RESID 105 (L): CB 39.340 39.340 42.276 -2.937 RESID 105 (L): H 8.341 8.341 8.679 -0.338 RESID 106 (R): N 118.494 118.494 119.158 -0.664 RESID 106 (R): HA 3.904 3.904 4.045 -0.141 RESID 106 (R): CA 55.724 55.724 58.911 -3.187 RESID 106 (R): CB 29.945 29.945 29.203 0.742 RESID 106 (R): H 8.852 8.852 7.804 1.048 RESID 107 (H): N 118.921 118.921 119.191 -0.270 RESID 107 (H): HA 3.876 3.876 4.445 -0.569 RESID 107 (H): CA 56.807 56.807 59.327 -2.519 RESID 107 (H): CB 27.198 27.198 29.863 -2.665 RESID 107 (H): H 8.045 8.045 8.590 -0.545 RESID 108 (V): N 118.991 118.991 120.766 -1.775 RESID 108 (V): HA 3.385 3.385 3.566 -0.181 RESID 108 (V): CA 64.285 64.285 66.705 -2.420 RESID 108 (V): CB 28.908 28.908 31.270 -2.362 RESID 108 (V): H 7.766 7.766 8.665 -0.899 RESID 109 (M): N 115.789 115.789 119.187 -3.398 RESID 109 (M): HA 4.139 4.139 3.990 0.149 RESID 109 (M): CA 54.461 54.461 59.996 -5.535 RESID 109 (M): CB 29.706 29.706 32.445 -2.739 RESID 109 (M): H 8.333 8.333 8.663 -0.330 RESID 110 (T): N 116.700 116.700 113.109 3.591 RESID 110 (T): HA 3.935 3.935 4.180 -0.245 RESID 110 (T): CA 63.845 63.845 65.278 -1.433 RESID 110 (T): CB 66.072 66.072 68.049 -1.977 RESID 110 (T): H 8.603 8.603 8.249 0.354 RESID 111 (N): N 123.354 123.354 119.499 3.855 RESID 111 (N): HA 4.242 4.242 4.587 -0.345 RESID 111 (N): CA 53.093 53.093 55.387 -2.294 RESID 111 (N): CB 35.292 35.292 38.680 -3.388 RESID 111 (N): H 7.991 7.991 7.313 0.678 RESID 112 (L): N 118.291 118.291 116.250 2.041 RESID 112 (L): HA 4.182 4.182 4.129 0.053 RESID 112 (L): CA 52.653 52.653 55.798 -3.145 RESID 112 (L): CB 39.738 39.738 42.668 -2.930 RESID 112 (L): H 7.754 7.754 7.930 -0.176 RESID 113 (G): N 106.894 106.894 103.976 2.918 RESID 113 (G): CA 42.536 42.536 44.417 -1.881 RESID 113 (G): H 7.778 7.778 8.086 -0.308 RESID 114 (E): N 119.776 119.776 121.302 -1.526 RESID 114 (E): HA 4.267 4.267 4.494 -0.227 RESID 114 (E): CA 52.067 52.067 55.193 -3.126 RESID 114 (E): CB 26.616 26.616 32.281 -5.665 RESID 114 (E): H 7.957 7.957 8.492 -0.535 RESID 115 (K): N 124.429 124.429 120.980 3.449 RESID 115 (K): HA 4.255 4.255 4.478 -0.223 RESID 115 (K): CA 52.848 52.848 55.510 -2.662 RESID 115 (K): CB 30.518 30.518 33.586 -3.068 RESID 115 (K): H 8.591 8.591 8.389 0.202 RESID 116 (L): N 124.724 124.724 125.155 -0.431 RESID 116 (L): HA 4.690 4.690 4.740 -0.050 RESID 116 (L): CA 51.089 51.089 54.063 -2.974 RESID 116 (L): CB 42.588 42.588 45.076 -2.488 RESID 116 (L): H 8.066 8.066 8.512 -0.446 RESID 117 (T): N 113.912 113.912 116.906 -2.994 RESID 117 (T): HA 4.302 4.302 4.394 -0.092 RESID 117 (T): CA 57.834 57.834 61.343 -3.509 RESID 117 (T): CB 68.580 68.580 70.996 -2.416 RESID 117 (T): H 9.165 9.165 8.579 0.586 RESID 118 (D): N 120.787 120.787 121.001 -0.214 RESID 118 (D): HA 4.061 4.061 4.356 -0.295 RESID 118 (D): CA 55.243 55.243 58.316 -3.074 RESID 118 (D): CB 37.002 37.002 40.948 -3.946 RESID 118 (D): H 8.860 8.860 8.816 0.044 RESID 119 (E): N 119.091 119.091 117.893 1.198 RESID 119 (E): HA 3.892 3.892 4.771 -0.879 RESID 119 (E): CA 57.149 57.149 57.967 -0.818 RESID 119 (E): CB 25.931 25.931 28.660 -2.729 RESID 119 (E): H 8.618 8.618 8.779 -0.161 RESID 120 (E): N 120.037 120.037 116.814 3.223 RESID 120 (E): HA 3.880 3.880 4.187 -0.307 RESID 120 (E): CA 56.319 56.319 57.643 -1.324 RESID 120 (E): CB 25.830 25.830 29.793 -3.963 RESID 120 (E): H 7.659 7.659 8.222 -0.563 RESID 121 (V): N 122.512 122.512 120.063 2.449 RESID 121 (V): HA 3.385 3.385 4.011 -0.626 RESID 121 (V): CA 64.090 64.090 64.562 -0.472 RESID 121 (V): CB 28.680 28.680 33.221 -4.541 RESID 121 (V): H 7.887 7.887 8.006 -0.119 RESID 122 (D): N 119.993 119.993 117.753 2.240 RESID 122 (D): HA 4.157 4.157 4.465 -0.308 RESID 122 (D): CA 54.901 54.901 55.150 -0.249 RESID 122 (D): CB 37.572 37.572 39.386 -1.814 RESID 122 (D): H 7.973 7.973 7.859 0.114 RESID 123 (E): N 119.521 119.521 114.752 4.769 RESID 123 (E): HA 3.880 3.880 4.296 -0.416 RESID 123 (E): CA 56.612 56.612 56.590 0.022 RESID 123 (E): CB 26.172 26.172 30.053 -3.881 RESID 123 (E): H 7.903 7.903 7.314 0.589 RESID 124 (M): N 118.961 118.961 120.786 -1.825 RESID 124 (M): HA 3.892 3.892 4.180 -0.288 RESID 124 (M): CA 56.905 56.905 58.792 -1.887 RESID 124 (M): CB 29.250 29.250 32.601 -3.351 RESID 124 (M): H 7.496 7.496 7.647 -0.151 RESID 125 (I): N 117.801 117.801 118.049 -0.248 RESID 125 (I): HA 3.409 3.409 3.853 -0.444 RESID 125 (I): CA 60.131 60.131 64.423 -4.292 RESID 125 (I): CB 33.240 33.240 38.041 -4.801 RESID 125 (I): H 7.762 7.762 7.409 0.353 RESID 126 (R): N 117.729 117.729 118.699 -0.970 RESID 126 (R): HA 3.883 3.883 3.935 -0.052 RESID 126 (R): CA 56.673 56.673 59.398 -2.725 RESID 126 (R): CB 29.478 29.478 29.854 -0.376 RESID 126 (R): H 8.055 8.055 8.608 -0.553 RESID 127 (E): N 117.539 117.539 116.171 1.368 RESID 127 (E): HA 3.861 3.861 4.168 -0.307 RESID 127 (E): CA 56.319 56.319 58.114 -1.795 RESID 127 (E): CB 26.286 26.286 29.599 -3.312 RESID 127 (E): H 7.700 7.700 7.881 -0.181 RESID 128 (A): N 116.677 116.677 120.317 -3.640 RESID 128 (A): HA 4.500 4.500 4.337 0.163 RESID 128 (A): CA 48.205 48.205 52.228 -4.024 RESID 128 (A): CB 19.633 19.633 20.459 -0.826 RESID 128 (A): H 7.223 7.223 7.560 -0.337 RESID 129 (D): N 118.030 118.030 118.844 -0.814 RESID 129 (D): HA 4.460 4.460 4.855 -0.395 RESID 129 (D): CA 51.485 51.485 56.310 -4.825 RESID 129 (D): CB 38.195 38.195 41.200 -3.005 RESID 129 (D): H 7.895 7.895 8.281 -0.386 RESID 130 (I): N 127.693 127.693 125.785 1.908 RESID 130 (I): HA 3.797 3.797 3.990 -0.193 RESID 130 (I): CA 60.522 60.522 63.298 -2.776 RESID 130 (I): CB 36.090 36.090 38.730 -2.640 RESID 130 (I): H 8.148 8.148 9.003 -0.855 RESID 131 (D): N 116.409 116.409 117.757 -1.348 RESID 131 (D): HA 4.376 4.376 4.666 -0.290 RESID 131 (D): CA 51.187 51.187 54.797 -3.610 RESID 131 (D): CB 37.468 37.468 42.541 -5.073 RESID 131 (D): H 8.288 8.288 7.980 0.308 RESID 132 (G): N 108.363 108.363 108.948 -0.585 RESID 132 (G): CA 44.638 44.638 45.447 -0.809 RESID 132 (G): H 7.630 7.630 7.759 -0.129 RESID 133 (D): N 120.183 120.183 120.360 -0.177 RESID 133 (D): HA 4.329 4.329 4.566 -0.237 RESID 133 (D): CA 50.942 50.942 55.265 -4.323 RESID 133 (D): CB 37.458 37.458 41.581 -4.123 RESID 133 (D): H 8.298 8.298 8.706 -0.408 RESID 134 (G): N 112.149 112.149 106.775 5.374 RESID 134 (G): CA 43.122 43.122 45.070 -1.948 RESID 134 (G): H 10.079 10.079 7.941 2.138 RESID 135 (Q): N 115.069 115.069 117.905 -2.836 RESID 135 (Q): HA 4.844 4.844 4.678 0.166 RESID 135 (Q): CA 50.454 50.454 54.419 -3.965 RESID 135 (Q): CB 30.614 30.614 31.047 -0.433 RESID 135 (Q): H 7.922 7.922 7.756 0.166 RESID 136 (V): N 125.107 125.107 127.076 -1.969 RESID 136 (V): HA 5.096 5.096 4.537 0.559 RESID 136 (V): CA 58.713 58.713 63.401 -4.688 RESID 136 (V): CB 31.416 31.416 32.396 -0.980 RESID 136 (V): H 9.046 9.046 8.181 0.865 RESID 137 (N): N 128.858 128.858 126.995 1.863 RESID 137 (N): HA 5.226 5.226 4.884 0.342 RESID 137 (N): CA 48.352 48.352 52.940 -4.588 RESID 137 (N): CB 35.640 35.640 39.530 -3.890 RESID 137 (N): H 9.458 9.458 9.105 0.353 RESID 138 (Y): N 118.481 118.481 120.432 -1.951 RESID 138 (Y): HA 3.603 3.603 4.077 -0.474 RESID 138 (Y): CA 59.669 59.669 62.627 -2.958 RESID 138 (Y): CB 37.572 37.572 37.724 -0.152 RESID 138 (Y): H 8.235 8.235 8.801 -0.566 RESID 139 (E): N 118.474 118.474 118.379 0.095 RESID 139 (E): HA 3.868 3.868 4.105 -0.237 RESID 139 (E): CA 57.540 57.540 59.362 -1.822 RESID 139 (E): CB 26.274 26.274 28.594 -2.320 RESID 139 (E): H 8.067 8.067 9.084 -1.017 RESID 140 (E): N 119.279 119.279 119.644 -0.365 RESID 140 (E): HA 3.880 3.880 4.333 -0.453 RESID 140 (E): CA 56.025 56.025 58.373 -2.348 RESID 140 (E): CB 26.274 26.274 29.676 -3.402 RESID 140 (E): H 8.742 8.742 8.521 0.221 RESID 141 (F): N 124.141 124.141 119.829 4.312 RESID 141 (F): HA 3.602 3.602 4.188 -0.586 RESID 141 (F): CA 59.447 59.447 60.780 -1.333 RESID 141 (F): CB 37.686 37.686 39.351 -1.665 RESID 141 (F): H 8.593 8.593 7.832 0.761 RESID 142 (V): N 118.383 118.383 117.317 1.066 RESID 142 (V): HA 2.986 2.986 3.886 -0.900 RESID 142 (V): CA 64.432 64.432 65.711 -1.279 RESID 142 (V): CB 28.908 28.908 31.790 -2.882 RESID 142 (V): H 8.776 8.776 8.075 0.701 RESID 143 (Q): N 119.891 119.891 120.309 -0.418 RESID 143 (Q): HA 3.671 3.671 4.171 -0.500 RESID 143 (Q): CA 56.514 56.514 58.381 -1.867 RESID 143 (Q): CB 25.246 25.246 28.069 -2.823 RESID 143 (Q): H 7.787 7.787 8.107 -0.320 RESID 144 (M): N 118.429 118.429 116.206 2.223 RESID 144 (M): HA 3.892 3.892 4.289 -0.397 RESID 144 (M): CA 55.683 55.683 57.907 -2.224 RESID 144 (M): CB 28.110 28.110 32.071 -3.961 RESID 144 (M): H 7.450 7.450 7.586 -0.136 RESID 145 (M): N 114.145 114.145 115.907 -1.762 RESID 145 (M): HA 3.905 3.905 4.373 -0.468 RESID 145 (M): CA 53.630 53.630 57.075 -3.446 RESID 145 (M): CB 29.592 29.592 32.730 -3.138 RESID 145 (M): H 7.724 7.724 7.915 -0.191 RESID 146 (T): N 108.482 108.482 113.465 -4.983 RESID 146 (T): HA 4.170 4.170 4.389 -0.219 RESID 146 (T): CA 59.251 59.251 63.618 -4.367 RESID 146 (T): CB 67.896 67.896 69.683 -1.787 RESID 146 (T): H 7.700 7.700 7.735 -0.035 RESID 147 (A): N 126.469 126.469 123.631 2.838 RESID 147 (A): HA 4.095 4.095 4.085 0.010 RESID 147 (A): CA 50.307 50.307 53.275 -2.968 RESID 147 (A): CB 16.336 16.336 18.832 -2.496 RESID 147 (A): H 7.291 7.291 8.592 -1.301 N HA C CA CB H RESID 4 (L): 0.462 -0.264 ----- -2.823 -0.950 -0.096 RESID 5 (T): 2.597 -0.207 ----- -0.937 -2.695 0.933 RESID 6 (E): -0.021 -0.061 ----- -2.975 -2.850 0.105 RESID 7 (E): 1.373 -0.083 ----- -2.047 -2.522 0.246 RESID 8 (Q): 0.923 -0.217 ----- -1.548 -1.972 -0.071 RESID 9 (I): -1.669 0.030 ----- 0.112 -1.284 0.795 RESID 10 (A): -0.382 -0.311 ----- -1.936 -3.874 -0.487 RESID 11 (E): 3.419 -1.010 ----- -0.597 -3.808 -0.112 RESID 12 (F): 0.003 0.045 ----- -3.072 -4.784 -0.306 RESID 13 (K): 0.734 0.096 ----- -1.735 -2.253 0.719 RESID 14 (E): -0.314 -0.223 ----- -2.162 -2.823 -0.096 RESID 15 (A): -1.425 -0.020 ----- -2.119 -2.234 -0.996 RESID 16 (F): 0.745 -0.493 ----- 0.942 -2.614 0.975 RESID 17 (S): -4.429 0.169 ----- -0.632 -2.036 0.495 RESID 18 (L): -0.699 -0.338 ----- -2.352 -3.416 -1.082 RESID 19 (F): 0.732 -0.526 ----- -1.261 -7.791 -0.180 RESID 20 (D): 0.050 0.096 ----- -3.093 -1.626 -0.796 RESID 21 (K): 1.469 -0.288 ----- -2.365 -2.817 0.237 RESID 22 (D): -2.075 -0.137 ----- -3.911 -4.019 0.367 RESID 23 (G): 3.661 ----- ----- -1.524 ----- -0.210 RESID 24 (D): 0.388 -0.384 ----- -2.906 -3.427 0.707 RESID 25 (G): 2.844 ----- ----- -4.082 ----- 1.295 RESID 26 (T): -6.824 0.334 ----- -4.068 -0.871 -0.603 RESID 27 (I): -6.318 -0.775 ----- -0.153 -5.566 -0.756 RESID 28 (T): -5.262 0.517 ----- -4.810 -1.313 -0.128 RESID 29 (T): -3.994 -0.112 ----- -1.330 -2.778 -0.077 RESID 30 (K): -3.066 -0.071 ----- -3.219 -2.533 -0.968 RESID 31 (E): 2.690 -0.186 ----- 0.876 -2.885 -0.211 RESID 32 (L): -1.991 0.092 ----- -2.385 -2.371 -0.510 RESID 33 (G): 0.724 ----- ----- -2.018 ----- 0.430 RESID 34 (T): -0.424 -0.249 ----- -2.310 -2.805 -0.093 RESID 35 (V): 1.360 -0.630 ----- -0.609 -1.332 0.190 RESID 36 (M): 0.479 -0.326 ----- -2.324 -6.598 0.370 RESID 37 (R): -0.150 -0.508 ----- -2.662 -3.012 -0.035 RESID 38 (S): 1.687 -0.115 ----- -1.609 4.504 -0.195 RESID 39 (L): 1.290 -0.010 ----- -3.626 -2.022 -0.034 RESID 40 (G): 0.601 ----- ----- -1.675 ----- -0.082 RESID 41 (Q): -3.492 -0.065 ----- -3.159 1.031 -0.037 RESID 42 (N): -4.719 -0.026 ----- -2.171 -2.847 -0.084 RESID 44 (T): -0.801 -0.233 ----- -1.457 -1.762 0.425 RESID 45 (E): 0.365 -0.356 ----- -1.969 -3.242 -0.175 RESID 46 (A): -1.556 -0.312 ----- -2.405 -2.997 0.682 RESID 47 (E): 1.663 -0.262 ----- -1.730 -3.385 -0.673 RESID 48 (L): 0.687 -0.228 ----- -1.937 -2.235 0.734 RESID 49 (Q): -0.677 -0.354 ----- -1.085 -2.340 0.051 RESID 50 (D): -1.284 -0.323 ----- -2.137 -3.323 0.121 RESID 51 (M): 0.701 -0.890 ----- -0.301 -3.402 -0.676 RESID 52 (I): -1.127 -0.425 ----- -1.465 -2.231 0.681 RESID 53 (N): 1.648 -0.201 ----- -3.172 -3.482 -0.243 RESID 54 (E): -0.433 -0.255 ----- -1.810 -3.710 -0.113 RESID 55 (V): -7.421 0.280 ----- -6.412 -1.901 -0.960 RESID 56 (D): 2.243 -0.133 ----- -3.152 -2.738 0.398 RESID 57 (A): 3.486 -0.281 ----- -1.106 -3.817 -0.059 RESID 58 (D): -4.862 -0.248 ----- -3.464 -4.789 0.495 RESID 59 (G): 0.860 ----- ----- -0.936 ----- -0.700 RESID 60 (N): 2.047 0.010 ----- -1.454 -1.419 1.025 RESID 61 (G): 0.247 ----- ----- -3.504 ----- 1.686 RESID 62 (T): -0.997 -0.444 ----- -1.560 -5.563 0.052 RESID 63 (I): -3.792 -0.543 ----- 0.461 -5.884 -0.190 RESID 64 (D): -3.686 -0.505 ----- -4.137 -5.320 -0.339 RESID 65 (F): 0.980 -1.144 ----- -3.082 -2.722 0.133 RESID 67 (E): 2.701 -0.424 ----- -0.063 -3.021 -0.259 RESID 68 (F): 1.451 -0.507 ----- -1.509 -2.760 0.723 RESID 69 (L): -0.491 -0.891 ----- -2.729 -3.625 0.551 RESID 70 (T): -0.196 -0.205 ----- -2.745 -2.936 -0.395 RESID 71 (M): 2.765 -0.331 ----- -2.045 -2.215 0.302 RESID 72 (M): -0.362 -0.368 ----- -3.767 -3.362 0.603 RESID 73 (A): -0.634 -0.323 ----- -2.094 -3.737 0.193 RESID 74 (R): 0.047 -0.368 ----- -1.627 -2.409 -0.242 RESID 75 (K): -0.022 -0.282 ----- -2.783 -6.300 -0.244 RESID 76 (M): 4.369 -0.549 ----- -2.720 -4.690 0.656 RESID 77 (K): 1.084 -0.170 ----- -2.053 -5.018 -0.045 RESID 78 (D): 5.180 -0.532 ----- -3.585 -1.346 0.142 RESID 79 (T): -2.030 -0.108 ----- -2.339 -0.265 0.016 RESID 80 (D): 1.573 0.009 ----- -4.343 -4.691 0.641 RESID 81 (S): 0.166 0.026 ----- -3.415 -2.876 -0.265 RESID 82 (E): -0.221 -0.488 ----- -1.575 0.486 0.101 RESID 83 (E): 0.636 -0.280 ----- -1.937 0.173 -0.527 RESID 84 (E): -0.451 -0.577 ----- -1.736 -3.591 0.421 RESID 85 (I): 2.964 -0.366 ----- -2.258 -3.103 0.652 RESID 86 (R): 0.874 -0.175 ----- -1.993 -2.273 0.253 RESID 87 (E): -2.104 -0.371 ----- -1.774 -3.257 0.135 RESID 88 (A): -1.298 -0.285 ----- -2.337 -3.533 -0.409 RESID 89 (F): 0.384 -0.356 ----- 0.464 -1.909 0.934 RESID 90 (R): -2.909 0.318 ----- -1.583 -1.733 0.474 RESID 91 (V): 0.538 -0.579 ----- -1.613 -4.038 -0.216 RESID 92 (F): -3.902 -0.480 ----- -1.618 -1.343 -0.594 RESID 93 (D): -4.263 -0.023 ----- -5.782 -4.342 0.155 RESID 94 (K): 0.319 -0.296 ----- -1.533 -2.802 -0.712 RESID 95 (D): -4.171 -0.050 ----- -4.025 -4.301 -0.345 RESID 96 (G): 2.622 ----- ----- -1.849 ----- -0.794 RESID 97 (N): 1.268 -0.237 ----- -2.981 -4.016 0.196 RESID 98 (G): 5.659 ----- ----- -2.879 ----- 2.595 RESID 99 (Y): -3.431 0.149 ----- -2.578 0.214 0.256 RESID 100 (I): 0.205 0.132 ----- -3.041 -1.067 1.622 RESID 101 (S): 0.914 0.147 ----- -4.334 -1.046 -0.212 RESID 102 (A): -1.346 -0.332 ----- -1.895 -3.217 0.681 RESID 103 (A): -0.580 -0.329 ----- -1.342 -3.295 -0.167 RESID 104 (E): -0.389 -0.228 ----- -2.445 -3.328 0.086 RESID 105 (L): 1.070 -0.342 ----- -2.239 -2.937 -0.338 RESID 106 (R): -0.664 -0.141 ----- -3.187 0.742 1.048 RESID 107 (H): -0.270 -0.569 ----- -2.519 -2.665 -0.545 RESID 108 (V): -1.775 -0.181 ----- -2.420 -2.362 -0.899 RESID 109 (M): -3.398 0.149 ----- -5.535 -2.739 -0.330 RESID 110 (T): 3.591 -0.245 ----- -1.433 -1.977 0.354 RESID 111 (N): 3.855 -0.345 ----- -2.294 -3.388 0.678 RESID 112 (L): 2.041 0.053 ----- -3.145 -2.930 -0.176 RESID 113 (G): 2.918 ----- ----- -1.881 ----- -0.308 RESID 114 (E): -1.526 -0.227 ----- -3.126 -5.665 -0.535 RESID 115 (K): 3.449 -0.223 ----- -2.662 -3.068 0.202 RESID 116 (L): -0.431 -0.050 ----- -2.974 -2.488 -0.446 RESID 117 (T): -2.994 -0.092 ----- -3.509 -2.416 0.586 RESID 118 (D): -0.214 -0.295 ----- -3.074 -3.946 0.044 RESID 119 (E): 1.198 -0.879 ----- -0.818 -2.729 -0.161 RESID 120 (E): 3.223 -0.307 ----- -1.324 -3.963 -0.563 RESID 121 (V): 2.449 -0.626 ----- -0.472 -4.541 -0.119 RESID 122 (D): 2.240 -0.308 ----- -0.249 -1.814 0.114 RESID 123 (E): 4.769 -0.416 ----- 0.022 -3.881 0.589 RESID 124 (M): -1.825 -0.288 ----- -1.887 -3.351 -0.151 RESID 125 (I): -0.248 -0.444 ----- -4.292 -4.801 0.353 RESID 126 (R): -0.970 -0.052 ----- -2.725 -0.376 -0.553 RESID 127 (E): 1.368 -0.307 ----- -1.795 -3.312 -0.181 RESID 128 (A): -3.640 0.163 ----- -4.024 -0.826 -0.337 RESID 129 (D): -0.814 -0.395 ----- -4.825 -3.005 -0.386 RESID 130 (I): 1.908 -0.193 ----- -2.776 -2.640 -0.855 RESID 131 (D): -1.348 -0.290 ----- -3.610 -5.073 0.308 RESID 132 (G): -0.585 ----- ----- -0.809 ----- -0.129 RESID 133 (D): -0.177 -0.237 ----- -4.323 -4.123 -0.408 RESID 134 (G): 5.374 ----- ----- -1.948 ----- 2.138 RESID 135 (Q): -2.836 0.166 ----- -3.965 -0.433 0.166 RESID 136 (V): -1.969 0.559 ----- -4.688 -0.980 0.865 RESID 137 (N): 1.863 0.342 ----- -4.588 -3.890 0.353 RESID 138 (Y): -1.951 -0.474 ----- -2.958 -0.152 -0.566 RESID 139 (E): 0.095 -0.237 ----- -1.822 -2.320 -1.017 RESID 140 (E): -0.365 -0.453 ----- -2.348 -3.402 0.221 RESID 141 (F): 4.312 -0.586 ----- -1.333 -1.665 0.761 RESID 142 (V): 1.066 -0.900 ----- -1.279 -2.882 0.701 RESID 143 (Q): -0.418 -0.500 ----- -1.867 -2.823 -0.320 RESID 144 (M): 2.223 -0.397 ----- -2.224 -3.961 -0.136 RESID 145 (M): -1.762 -0.468 ----- -3.446 -3.138 -0.191 RESID 146 (T): -4.983 -0.219 ----- -4.367 -1.787 -0.035 RESID 147 (A): 2.838 0.010 ----- -2.968 -2.496 -1.301 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 143 Average Difference: 0.074 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 154 Average Difference: 0.197 +/- 0.305 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: 2.669 ppm Count: 143 Average Difference: 2.335 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 3.225 ppm Count: 132 Average Difference: 2.804 +/- 1.600 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 143 Average Difference: -0.051 +/- 0.608 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 117.715 0.405 RESID 3 (Q): HA 4.688 4.688 4.265 0.423 RESID 3 (Q): CA 53.500 53.500 55.664 -2.164 RESID 3 (Q): CB 29.475 29.475 29.633 -0.157 RESID 3 (Q): H 8.134 8.134 8.082 0.052 RESID 4 (L): N 121.407 121.407 119.945 1.462 RESID 4 (L): HA 4.460 4.460 4.636 -0.176 RESID 4 (L): CA 51.650 51.650 53.477 -1.827 RESID 4 (L): CB 40.715 40.715 42.894 -2.179 RESID 4 (L): H 8.202 8.202 8.391 -0.189 RESID 5 (T): N 112.733 112.733 109.363 3.370 RESID 5 (T): HA 4.265 4.265 4.582 -0.317 RESID 5 (T): CA 59.433 59.433 59.848 -0.415 RESID 5 (T): CB 67.475 67.475 71.159 -3.684 RESID 5 (T): H 8.691 8.691 7.703 0.988 RESID 6 (E): N 119.971 119.971 121.660 -1.689 RESID 6 (E): HA 3.854 3.854 3.903 -0.049 RESID 6 (E): CA 56.756 56.756 59.722 -2.966 RESID 6 (E): CB 26.508 26.508 29.724 -3.216 RESID 6 (E): H 8.953 8.953 8.929 0.024 RESID 7 (E): N 119.133 119.133 118.266 0.867 RESID 7 (E): HA 3.898 3.898 3.937 -0.039 RESID 7 (E): CA 56.756 56.756 59.121 -2.365 RESID 7 (E): CB 26.279 26.279 28.589 -2.310 RESID 7 (E): H 8.653 8.653 8.591 0.062 RESID 8 (Q): N 120.207 120.207 118.117 2.090 RESID 8 (Q): HA 3.957 3.957 4.207 -0.250 RESID 8 (Q): CA 57.099 57.099 58.736 -1.637 RESID 8 (Q): CB 26.737 26.737 28.480 -1.743 RESID 8 (Q): H 7.645 7.645 8.256 -0.611 RESID 9 (I): N 118.171 118.171 120.278 -2.107 RESID 9 (I): HA 3.354 3.354 3.982 -0.628 RESID 9 (I): CA 62.714 62.714 64.264 -1.550 RESID 9 (I): CB 35.216 35.216 37.669 -2.453 RESID 9 (I): H 8.153 8.153 7.961 0.192 RESID 10 (A): N 120.124 120.124 121.015 -0.891 RESID 10 (A): HA 3.966 3.966 4.246 -0.280 RESID 10 (A): CA 52.746 52.746 54.528 -1.782 RESID 10 (A): CB 15.165 15.165 19.366 -4.201 RESID 10 (A): H 7.835 7.835 8.267 -0.432 RESID 11 (E): N 119.983 119.983 115.113 4.870 RESID 11 (E): HA 3.904 3.904 4.911 -1.007 RESID 11 (E): CA 56.560 56.560 56.344 0.216 RESID 11 (E): CB 27.425 27.425 32.325 -4.900 RESID 11 (E): H 7.706 7.706 8.129 -0.423 RESID 12 (F): N 119.907 119.907 121.852 -1.945 RESID 12 (F): HA 4.726 4.726 4.832 -0.106 RESID 12 (F): CA 55.839 55.839 60.903 -5.064 RESID 12 (F): CB 33.955 33.955 39.439 -5.484 RESID 12 (F): H 8.728 8.728 8.734 -0.006 RESID 13 (K): N 121.208 121.208 120.421 0.787 RESID 13 (K): HA 3.904 3.904 3.611 0.293 RESID 13 (K): CA 57.290 57.290 58.731 -1.441 RESID 13 (K): CB 30.174 30.174 32.174 -2.000 RESID 13 (K): H 9.161 9.161 7.759 1.402 RESID 14 (E): N 120.226 120.226 120.990 -0.764 RESID 14 (E): HA 3.953 3.953 4.220 -0.267 RESID 14 (E): CA 56.460 56.460 58.963 -2.503 RESID 14 (E): CB 26.623 26.623 29.254 -2.631 RESID 14 (E): H 7.980 7.980 8.061 -0.081 RESID 15 (A): N 120.572 120.572 121.846 -1.274 RESID 15 (A): HA 4.170 4.170 4.150 0.020 RESID 15 (A): CA 52.750 52.750 54.718 -1.968 RESID 15 (A): CB 16.425 16.425 18.519 -2.094 RESID 15 (A): H 7.563 7.563 8.548 -0.985 RESID 16 (F): N 117.784 117.784 116.428 1.356 RESID 16 (F): HA 3.904 3.904 4.927 -1.023 RESID 16 (F): CA 59.540 59.540 60.153 -0.613 RESID 16 (F): CB 36.820 36.820 40.705 -3.885 RESID 16 (F): H 8.453 8.453 7.498 0.955 RESID 17 (S): N 110.774 110.774 115.908 -5.134 RESID 17 (S): HA 4.086 4.086 4.458 -0.372 RESID 17 (S): CA 58.560 58.560 60.539 -1.979 RESID 17 (S): CB 60.651 60.651 63.241 -2.590 RESID 17 (S): H 8.351 8.351 8.355 -0.004 RESID 18 (L): N 120.947 120.947 121.463 -0.516 RESID 18 (L): HA 3.614 3.614 4.089 -0.475 RESID 18 (L): CA 55.839 55.839 58.032 -2.193 RESID 18 (L): CB 39.111 39.111 42.484 -3.373 RESID 18 (L): H 7.278 7.278 8.484 -1.206 RESID 19 (F): N 114.458 114.458 115.410 -0.952 RESID 19 (F): HA 3.904 3.904 4.548 -0.644 RESID 19 (F): CA 56.870 56.870 57.752 -0.882 RESID 19 (F): CB 33.841 33.841 41.933 -8.092 RESID 19 (F): H 7.304 7.304 7.590 -0.286 RESID 20 (D): N 122.233 122.233 122.284 -0.051 RESID 20 (D): HA 4.874 4.874 4.710 0.164 RESID 20 (D): CA 50.454 50.454 54.127 -3.673 RESID 20 (D): CB 37.622 37.622 39.203 -1.581 RESID 20 (D): H 7.233 7.233 8.117 -0.884 RESID 21 (K): N 123.433 123.433 122.307 1.126 RESID 21 (K): HA 3.771 3.771 4.208 -0.437 RESID 21 (K): CA 56.025 56.025 58.387 -2.362 RESID 21 (K): CB 29.601 29.601 32.480 -2.879 RESID 21 (K): H 8.007 8.007 7.859 0.148 RESID 22 (D): N 116.890 116.890 119.391 -2.501 RESID 22 (D): HA 4.400 4.400 4.546 -0.146 RESID 22 (D): CA 50.683 50.683 54.714 -4.031 RESID 22 (D): CB 37.049 37.049 41.054 -4.005 RESID 22 (D): H 8.641 8.641 8.333 0.308 RESID 23 (G): N 110.068 110.068 106.508 3.560 RESID 23 (G): CA 43.745 43.745 45.428 -1.683 RESID 23 (G): H 7.938 7.938 8.115 -0.177 RESID 24 (D): N 120.219 120.219 120.371 -0.152 RESID 24 (D): HA 4.367 4.367 4.691 -0.324 RESID 24 (D): CA 51.040 51.040 53.891 -2.851 RESID 24 (D): CB 37.438 37.438 41.097 -3.659 RESID 24 (D): H 8.723 8.723 8.377 0.346 RESID 25 (G): N 111.889 111.889 109.429 2.460 RESID 25 (G): CA 42.680 42.680 46.385 -3.705 RESID 25 (G): H 10.132 10.132 8.207 1.925 RESID 26 (T): N 109.844 109.844 117.212 -7.368 RESID 26 (T): HA 5.386 5.386 4.921 0.465 RESID 26 (T): CA 56.950 56.950 60.597 -3.647 RESID 26 (T): CB 70.234 70.234 71.001 -0.767 RESID 26 (T): H 7.507 7.507 8.109 -0.602 RESID 27 (I): N 110.289 110.289 117.558 -7.269 RESID 27 (I): HA 3.891 3.891 4.594 -0.703 RESID 27 (I): CA 58.360 58.360 58.744 -0.384 RESID 27 (I): CB 35.559 35.559 41.175 -5.616 RESID 27 (I): H 8.191 8.191 7.778 0.413 RESID 28 (T): N 110.507 110.507 114.228 -3.721 RESID 28 (T): HA 4.895 4.895 4.217 0.678 RESID 28 (T): CA 57.787 57.787 62.378 -4.591 RESID 28 (T): CB 68.099 68.099 69.385 -1.286 RESID 28 (T): H 8.265 8.265 8.276 -0.011 RESID 29 (T): N 112.331 112.331 116.631 -4.300 RESID 29 (T): HA 3.941 3.941 3.958 -0.017 RESID 29 (T): CA 63.840 63.840 66.230 -2.390 RESID 29 (T): CB 65.807 65.807 68.593 -2.786 RESID 29 (T): H 8.225 8.225 8.719 -0.494 RESID 30 (K): N 118.985 118.985 119.255 -0.270 RESID 30 (K): HA 3.965 3.965 3.985 -0.020 RESID 30 (K): CA 55.839 55.839 59.051 -3.212 RESID 30 (K): CB 29.372 29.372 31.932 -2.560 RESID 30 (K): H 7.559 7.559 8.542 -0.983 RESID 31 (E): N 117.233 117.233 116.240 0.993 RESID 31 (E): HA 3.965 3.965 4.092 -0.127 RESID 31 (E): CA 57.140 57.140 57.022 0.118 RESID 31 (E): CB 26.393 26.393 29.774 -3.381 RESID 31 (E): H 7.431 7.431 7.679 -0.248 RESID 32 (L): N 120.701 120.701 122.723 -2.022 RESID 32 (L): HA 3.880 3.880 3.822 0.058 RESID 32 (L): CA 55.520 55.520 57.745 -2.225 RESID 32 (L): CB 39.226 39.226 41.107 -1.881 RESID 32 (L): H 7.270 7.270 8.131 -0.861 RESID 33 (G): N 105.217 105.217 105.548 -0.331 RESID 33 (G): CA 45.642 45.642 47.450 -1.808 RESID 33 (G): H 8.737 8.737 7.980 0.757 RESID 34 (T): N 118.196 118.196 118.193 0.003 RESID 34 (T): HA 3.916 3.916 4.160 -0.244 RESID 34 (T): CA 63.859 63.859 65.931 -2.072 RESID 34 (T): CB 65.807 65.807 68.711 -2.904 RESID 34 (T): H 7.446 7.446 7.473 -0.027 RESID 35 (V): N 122.546 122.546 121.358 1.188 RESID 35 (V): HA 3.373 3.373 3.829 -0.456 RESID 35 (V): CA 64.088 64.088 65.348 -1.260 RESID 35 (V): CB 28.799 28.799 30.884 -2.085 RESID 35 (V): H 7.889 7.889 7.408 0.481 RESID 36 (M): N 118.307 118.307 117.630 0.677 RESID 36 (M): HA 3.880 3.880 4.325 -0.445 RESID 36 (M): CA 56.870 56.870 56.693 0.177 RESID 36 (M): CB 26.279 26.279 32.212 -5.933 RESID 36 (M): H 8.386 8.386 8.074 0.312 RESID 37 (R): N 119.233 119.233 118.179 1.054 RESID 37 (R): HA 3.904 3.904 4.356 -0.452 RESID 37 (R): CA 56.170 56.170 55.789 0.381 RESID 37 (R): CB 27.310 27.310 29.257 -1.947 RESID 37 (R): H 8.451 8.451 8.180 0.271 RESID 38 (S): N 118.720 118.720 115.746 2.974 RESID 38 (S): HA 4.176 4.176 4.327 -0.151 RESID 38 (S): CA 59.250 59.250 60.348 -1.098 RESID 38 (S): CB 67.411 67.411 62.789 4.622 RESID 38 (S): H 8.040 8.040 8.157 -0.117 RESID 39 (L): N 120.896 120.896 119.838 1.058 RESID 39 (L): HA 4.460 4.460 4.508 -0.048 RESID 39 (L): CA 51.330 51.330 54.823 -3.493 RESID 39 (L): CB 40.257 40.257 42.175 -1.918 RESID 39 (L): H 7.263 7.263 7.373 -0.110 RESID 40 (G): N 106.917 106.917 106.457 0.460 RESID 40 (G): CA 42.880 42.880 44.556 -1.676 RESID 40 (G): H 7.841 7.841 8.077 -0.236 RESID 41 (Q): N 117.171 117.171 120.195 -3.024 RESID 41 (Q): HA 4.243 4.243 4.379 -0.136 RESID 41 (Q): CA 52.631 52.631 55.519 -2.888 RESID 41 (Q): CB 30.747 30.747 29.751 0.996 RESID 41 (Q): H 7.687 7.687 7.808 -0.121 RESID 42 (N): N 116.423 116.423 119.700 -3.277 RESID 42 (N): HA 5.016 5.016 4.872 0.144 RESID 42 (N): CA 48.640 48.640 51.501 -2.861 RESID 42 (N): CB 36.591 36.591 39.605 -3.014 RESID 42 (N): H 8.601 8.601 8.547 0.054 RESID 44 (T): N 113.033 113.033 117.412 -4.379 RESID 44 (T): HA 4.279 4.279 4.566 -0.287 RESID 44 (T): CA 57.640 57.640 59.354 -1.714 RESID 44 (T): CB 68.328 68.328 70.790 -2.462 RESID 44 (T): H 8.711 8.711 7.654 1.057 RESID 45 (E): N 120.233 120.233 120.317 -0.084 RESID 45 (E): HA 3.892 3.892 4.224 -0.332 RESID 45 (E): CA 56.756 56.756 58.267 -1.511 RESID 45 (E): CB 26.393 26.393 29.750 -3.357 RESID 45 (E): H 8.781 8.781 8.921 -0.140 RESID 46 (A): N 120.833 120.833 122.785 -1.952 RESID 46 (A): HA 3.868 3.868 4.170 -0.302 RESID 46 (A): CA 52.310 52.310 54.867 -2.557 RESID 46 (A): CB 15.394 15.394 18.434 -3.040 RESID 46 (A): H 8.251 8.251 7.630 0.621 RESID 47 (E): N 118.672 118.672 117.235 1.437 RESID 47 (E): HA 3.965 3.965 4.237 -0.272 RESID 47 (E): CA 56.641 56.641 58.247 -1.606 RESID 47 (E): CB 26.623 26.623 29.878 -3.255 RESID 47 (E): H 7.668 7.668 8.470 -0.802 RESID 48 (L): N 119.645 119.645 119.064 0.581 RESID 48 (L): HA 3.892 3.892 4.183 -0.291 RESID 48 (L): CA 55.610 55.610 57.353 -1.743 RESID 48 (L): CB 39.340 39.340 41.486 -2.146 RESID 48 (L): H 8.244 8.244 7.445 0.799 RESID 49 (Q): N 117.446 117.446 116.592 0.854 RESID 49 (Q): HA 3.892 3.892 4.375 -0.483 RESID 49 (Q): CA 56.756 56.756 57.250 -0.494 RESID 49 (Q): CB 26.508 26.508 29.386 -2.877 RESID 49 (Q): H 7.980 7.980 7.781 0.199 RESID 50 (D): N 118.733 118.733 120.156 -1.423 RESID 50 (D): HA 4.267 4.267 4.602 -0.335 RESID 50 (D): CA 54.700 54.700 56.931 -2.231 RESID 50 (D): CB 37.622 37.622 41.173 -3.551 RESID 50 (D): H 7.761 7.761 7.615 0.146 RESID 51 (M): N 118.996 118.996 117.421 1.575 RESID 51 (M): HA 3.892 3.892 4.754 -0.862 RESID 51 (M): CA 56.560 56.560 57.595 -1.035 RESID 51 (M): CB 29.601 29.601 32.900 -3.299 RESID 51 (M): H 7.900 7.900 8.344 -0.444 RESID 52 (I): N 118.833 118.833 117.378 1.455 RESID 52 (I): HA 3.348 3.348 3.833 -0.485 RESID 52 (I): CA 62.484 62.484 62.912 -0.428 RESID 52 (I): CB 35.330 35.330 37.426 -2.096 RESID 52 (I): H 8.261 8.261 8.158 0.103 RESID 53 (N): N 117.296 117.296 114.578 2.718 RESID 53 (N): HA 4.243 4.243 4.466 -0.223 RESID 53 (N): CA 53.090 53.090 55.755 -2.665 RESID 53 (N): CB 35.330 35.330 39.183 -3.853 RESID 53 (N): H 8.186 8.186 8.124 0.062 RESID 54 (E): N 117.133 117.133 118.104 -0.971 RESID 54 (E): HA 3.965 3.965 4.214 -0.249 RESID 54 (E): CA 56.412 56.412 58.485 -2.073 RESID 54 (E): CB 26.508 26.508 30.160 -3.652 RESID 54 (E): H 7.501 7.501 7.681 -0.180 RESID 55 (V): N 112.928 112.928 120.883 -7.955 RESID 55 (V): HA 4.194 4.194 4.044 0.150 RESID 55 (V): CA 59.505 59.505 64.010 -4.505 RESID 55 (V): CB 30.174 30.174 31.965 -1.791 RESID 55 (V): H 7.575 7.575 8.207 -0.632 RESID 56 (D): N 121.771 121.771 120.172 1.599 RESID 56 (D): HA 4.388 4.388 4.486 -0.098 RESID 56 (D): CA 50.990 50.990 54.248 -3.258 RESID 56 (D): CB 36.820 36.820 39.430 -2.610 RESID 56 (D): H 8.401 8.401 8.145 0.256 RESID 57 (A): N 124.771 124.771 121.128 3.643 RESID 57 (A): HA 4.001 4.001 4.269 -0.268 RESID 57 (A): CA 52.402 52.402 53.514 -1.112 RESID 57 (A): CB 15.280 15.280 18.995 -3.715 RESID 57 (A): H 8.097 8.097 8.121 -0.024 RESID 58 (D): N 114.518 114.518 119.631 -5.113 RESID 58 (D): HA 4.400 4.400 4.534 -0.134 RESID 58 (D): CA 50.798 50.798 54.451 -3.653 RESID 58 (D): CB 36.934 36.934 41.271 -4.337 RESID 58 (D): H 8.376 8.376 7.865 0.511 RESID 59 (G): N 108.798 108.798 106.890 1.908 RESID 59 (G): CA 44.490 44.490 45.313 -0.823 RESID 59 (G): H 7.827 7.827 8.374 -0.547 RESID 60 (N): N 119.696 119.696 118.063 1.633 RESID 60 (N): HA 4.688 4.688 4.722 -0.034 RESID 60 (N): CA 51.943 51.943 53.159 -1.216 RESID 60 (N): CB 38.424 38.424 39.473 -1.049 RESID 60 (N): H 9.253 9.253 8.356 0.897 RESID 61 (G): N 110.108 110.108 109.725 0.383 RESID 61 (G): CA 42.870 42.870 45.865 -2.995 RESID 61 (G): H 10.004 10.004 8.474 1.530 RESID 62 (T): N 110.533 110.533 112.993 -2.460 RESID 62 (T): HA 4.629 4.629 4.595 0.034 RESID 62 (T): CA 59.162 59.162 61.094 -1.932 RESID 62 (T): CB 67.526 67.526 72.161 -4.635 RESID 62 (T): H 7.481 7.481 7.497 -0.016 RESID 63 (I): N 118.533 118.533 122.841 -4.308 RESID 63 (I): HA 3.783 3.783 4.350 -0.567 RESID 63 (I): CA 60.537 60.537 60.001 0.536 RESID 63 (I): CB 36.018 36.018 39.061 -3.043 RESID 63 (I): H 8.820 8.820 9.146 -0.326 RESID 64 (D): N 122.928 122.928 126.930 -4.002 RESID 64 (D): HA 4.327 4.327 4.665 -0.338 RESID 64 (D): CA 51.027 51.027 55.856 -4.829 RESID 64 (D): CB 37.278 37.278 42.679 -5.401 RESID 64 (D): H 8.380 8.380 8.548 -0.168 RESID 65 (F): N 118.559 118.559 117.036 1.523 RESID 65 (F): HA 3.880 3.880 4.682 -0.802 RESID 65 (F): CA 56.870 56.870 61.305 -4.435 RESID 65 (F): CB 33.497 33.497 36.478 -2.981 RESID 65 (F): H 8.559 8.559 8.534 0.025 RESID 67 (E): N 117.546 117.546 115.690 1.856 RESID 67 (E): HA 3.904 3.904 4.183 -0.279 RESID 67 (E): CA 56.870 56.870 57.843 -0.973 RESID 67 (E): CB 26.623 26.623 29.843 -3.220 RESID 67 (E): H 7.995 7.995 8.314 -0.319 RESID 68 (F): N 122.032 122.032 117.197 4.835 RESID 68 (F): HA 3.904 3.904 4.521 -0.617 RESID 68 (F): CA 59.047 59.047 58.751 0.296 RESID 68 (F): CB 36.934 36.934 38.508 -1.574 RESID 68 (F): H 8.377 8.377 7.329 1.048 RESID 69 (L): N 118.488 118.488 120.773 -2.285 RESID 69 (L): HA 3.179 3.179 4.130 -0.951 RESID 69 (L): CA 55.158 55.158 57.082 -1.924 RESID 69 (L): CB 38.195 38.195 41.339 -3.144 RESID 69 (L): H 8.393 8.393 7.242 1.151 RESID 70 (T): N 115.208 115.208 115.814 -0.606 RESID 70 (T): HA 3.638 3.638 3.837 -0.199 RESID 70 (T): CA 63.630 63.630 66.499 -2.869 RESID 70 (T): CB 65.578 65.578 68.453 -2.875 RESID 70 (T): H 7.658 7.658 8.056 -0.398 RESID 71 (M): N 121.221 121.221 118.891 2.330 RESID 71 (M): HA 3.892 3.892 4.342 -0.450 RESID 71 (M): CA 56.303 56.303 58.766 -2.463 RESID 71 (M): CB 29.831 29.831 32.379 -2.548 RESID 71 (M): H 7.653 7.653 7.565 0.088 RESID 72 (M): N 117.459 117.459 117.649 -0.190 RESID 72 (M): HA 3.892 3.892 4.429 -0.537 RESID 72 (M): CA 53.777 53.777 57.441 -3.664 RESID 72 (M): CB 29.029 29.029 32.612 -3.583 RESID 72 (M): H 7.956 7.956 7.322 0.634 RESID 73 (A): N 120.856 120.856 122.048 -1.192 RESID 73 (A): HA 3.868 3.868 4.110 -0.242 RESID 73 (A): CA 52.402 52.402 54.931 -2.529 RESID 73 (A): CB 15.280 15.280 18.780 -3.500 RESID 73 (A): H 8.230 8.230 8.567 -0.337 RESID 74 (R): N 116.530 116.530 116.251 0.279 RESID 74 (R): HA 3.892 3.892 4.369 -0.477 RESID 74 (R): CA 56.297 56.297 58.309 -2.013 RESID 74 (R): CB 27.997 27.997 29.747 -1.750 RESID 74 (R): H 7.409 7.409 8.291 -0.882 RESID 75 (K): N 118.008 118.008 120.465 -2.457 RESID 75 (K): HA 3.965 3.965 4.161 -0.196 RESID 75 (K): CA 55.495 55.495 58.898 -3.403 RESID 75 (K): CB 26.279 26.279 32.443 -6.164 RESID 75 (K): H 7.657 7.657 7.769 -0.112 RESID 76 (M): N 117.646 117.646 112.991 4.655 RESID 76 (M): HA 4.146 4.146 4.618 -0.472 RESID 76 (M): CA 53.947 53.947 57.299 -3.352 RESID 76 (M): CB 29.487 29.487 34.810 -5.323 RESID 76 (M): H 7.883 7.883 7.497 0.386 RESID 77 (K): N 120.334 120.334 118.659 1.675 RESID 77 (K): HA 3.941 3.941 4.326 -0.385 RESID 77 (K): CA 56.526 56.526 57.713 -1.187 RESID 77 (K): CB 27.425 27.425 32.780 -5.355 RESID 77 (K): H 7.658 7.658 8.166 -0.508 RESID 78 (D): N 121.733 121.733 117.419 4.314 RESID 78 (D): HA 4.194 4.194 4.707 -0.513 RESID 78 (D): CA 52.516 52.516 54.454 -1.938 RESID 78 (D): CB 40.028 40.028 42.328 -2.300 RESID 78 (D): H 8.212 8.212 7.886 0.326 RESID 79 (T): N 114.651 114.651 116.173 -1.522 RESID 79 (T): HA 4.170 4.170 4.140 0.030 RESID 79 (T): CA 59.391 59.391 63.429 -4.038 RESID 79 (T): CB 67.067 67.067 68.185 -1.118 RESID 79 (T): H 8.048 8.048 7.820 0.228 RESID 80 (D): N 122.484 122.484 127.470 -4.986 RESID 80 (D): HA 4.363 4.363 4.585 -0.222 RESID 80 (D): CA 50.850 50.850 54.188 -3.338 RESID 80 (D): CB 36.705 36.705 42.523 -5.818 RESID 80 (D): H 8.432 8.432 8.272 0.160 RESID 81 (S): N 117.135 117.135 119.075 -1.940 RESID 81 (S): HA 4.267 4.267 4.373 -0.106 RESID 81 (S): CA 56.870 56.870 59.796 -2.926 RESID 81 (S): CB 60.884 60.884 63.677 -2.793 RESID 81 (S): H 8.403 8.403 8.616 -0.213 RESID 82 (E): N 121.723 121.723 121.656 0.067 RESID 82 (E): HA 3.883 3.883 4.303 -0.420 RESID 82 (E): CA 56.707 56.707 58.627 -1.920 RESID 82 (E): CB 29.831 29.831 30.075 -0.244 RESID 82 (E): H 8.443 8.443 8.278 0.165 RESID 83 (E): N 119.259 119.259 119.585 -0.326 RESID 83 (E): HA 3.883 3.883 4.185 -0.302 RESID 83 (E): CA 56.606 56.606 58.560 -1.954 RESID 83 (E): CB 29.364 29.364 29.590 -0.227 RESID 83 (E): H 8.118 8.118 8.109 0.009 RESID 84 (E): N 118.060 118.060 117.324 0.736 RESID 84 (E): HA 3.871 3.871 4.546 -0.675 RESID 84 (E): CA 56.606 56.606 58.111 -1.504 RESID 84 (E): CB 25.817 25.817 29.825 -4.008 RESID 84 (E): H 8.212 8.212 7.761 0.451 RESID 85 (I): N 120.736 120.736 116.953 3.783 RESID 85 (I): HA 3.678 3.678 4.120 -0.442 RESID 85 (I): CA 62.484 62.484 64.351 -1.867 RESID 85 (I): CB 35.445 35.445 38.693 -3.248 RESID 85 (I): H 7.964 7.964 7.266 0.698 RESID 86 (R): N 121.452 121.452 118.340 3.112 RESID 86 (R): HA 3.989 3.989 4.093 -0.104 RESID 86 (R): CA 56.985 56.985 59.110 -2.125 RESID 86 (R): CB 26.856 26.856 29.638 -2.782 RESID 86 (R): H 8.351 8.351 7.954 0.397 RESID 87 (E): N 118.288 118.288 117.463 0.825 RESID 87 (E): HA 3.861 3.861 4.331 -0.470 RESID 87 (E): CA 56.606 56.606 58.112 -1.506 RESID 87 (E): CB 25.817 25.817 30.017 -4.199 RESID 87 (E): H 8.238 8.238 8.021 0.217 RESID 88 (A): N 120.408 120.408 122.063 -1.655 RESID 88 (A): HA 4.013 4.013 4.097 -0.084 RESID 88 (A): CA 52.263 52.263 54.467 -2.204 RESID 88 (A): CB 15.080 15.080 18.032 -2.952 RESID 88 (A): H 7.960 7.960 7.628 0.332 RESID 89 (F): N 118.123 118.123 115.454 2.669 RESID 89 (F): HA 3.058 3.058 4.311 -1.253 RESID 89 (F): CA 59.703 59.703 60.986 -1.282 RESID 89 (F): CB 36.774 36.774 39.043 -2.269 RESID 89 (F): H 8.498 8.498 7.573 0.925 RESID 90 (R): N 116.002 116.002 116.723 -0.721 RESID 90 (R): HA 3.892 3.892 4.242 -0.350 RESID 90 (R): CA 56.168 56.168 57.264 -1.096 RESID 90 (R): CB 27.654 27.654 30.309 -2.655 RESID 90 (R): H 7.860 7.860 8.052 -0.192 RESID 91 (V): N 118.008 118.008 118.327 -0.319 RESID 91 (V): HA 3.243 3.243 3.966 -0.723 RESID 91 (V): CA 63.357 63.357 66.110 -2.753 RESID 91 (V): CB 28.444 28.444 32.598 -4.154 RESID 91 (V): H 7.300 7.300 7.770 -0.470 RESID 92 (F): N 113.024 113.024 115.296 -2.272 RESID 92 (F): HA 3.967 3.967 4.451 -0.484 RESID 92 (F): CA 57.558 57.558 58.010 -0.452 RESID 92 (F): CB 38.838 38.838 40.472 -1.634 RESID 92 (F): H 6.805 6.805 7.985 -1.180 RESID 93 (D): N 116.393 116.393 120.034 -3.641 RESID 93 (D): HA 4.496 4.496 4.480 0.016 RESID 93 (D): CA 49.525 49.525 55.360 -5.835 RESID 93 (D): CB 35.788 35.788 40.482 -4.694 RESID 93 (D): H 8.018 8.018 7.734 0.284 RESID 94 (K): N 125.158 125.158 123.946 1.212 RESID 94 (K): HA 3.892 3.892 4.214 -0.322 RESID 94 (K): CA 56.183 56.183 57.953 -1.770 RESID 94 (K): CB 29.945 29.945 32.757 -2.812 RESID 94 (K): H 7.721 7.721 7.970 -0.249 RESID 95 (D): N 113.893 113.893 118.650 -4.757 RESID 95 (D): HA 4.415 4.415 4.522 -0.107 RESID 95 (D): CA 50.683 50.683 54.440 -3.757 RESID 95 (D): CB 36.774 36.774 40.657 -3.883 RESID 95 (D): H 8.156 8.156 7.690 0.466 RESID 96 (G): N 108.799 108.799 106.206 2.593 RESID 96 (G): CA 44.344 44.344 46.233 -1.889 RESID 96 (G): H 7.717 7.717 8.473 -0.756 RESID 97 (N): N 119.381 119.381 118.106 1.275 RESID 97 (N): HA 4.500 4.500 4.756 -0.256 RESID 97 (N): CA 49.916 49.916 52.947 -3.031 RESID 97 (N): CB 35.183 35.183 39.165 -3.982 RESID 97 (N): H 8.312 8.312 8.190 0.122 RESID 98 (G): N 112.330 112.330 106.773 5.557 RESID 98 (G): CA 42.434 42.434 45.347 -2.913 RESID 98 (G): H 10.555 10.555 7.992 2.563 RESID 99 (Y): N 116.075 116.075 119.685 -3.610 RESID 99 (Y): HA 4.871 4.871 4.820 0.051 RESID 99 (Y): CA 53.582 53.582 56.021 -2.439 RESID 99 (Y): CB 39.981 39.981 39.391 0.590 RESID 99 (Y): H 7.650 7.650 7.584 0.066 RESID 100 (I): N 126.834 126.834 126.408 0.426 RESID 100 (I): HA 4.493 4.493 4.202 0.291 RESID 100 (I): CA 58.616 58.616 61.636 -3.020 RESID 100 (I): CB 35.903 35.903 37.319 -1.417 RESID 100 (I): H 10.037 10.037 8.309 1.728 RESID 101 (S): N 123.486 123.486 123.109 0.377 RESID 101 (S): HA 4.738 4.738 4.654 0.084 RESID 101 (S): CA 52.897 52.897 57.525 -4.628 RESID 101 (S): CB 64.134 64.134 64.703 -0.569 RESID 101 (S): H 8.904 8.904 8.059 0.845 RESID 102 (A): N 122.796 122.796 122.840 -0.044 RESID 102 (A): HA 3.747 3.747 4.034 -0.287 RESID 102 (A): CA 53.093 53.093 54.816 -1.723 RESID 102 (A): CB 15.114 15.114 18.309 -3.195 RESID 102 (A): H 9.246 9.246 9.076 0.170 RESID 103 (A): N 118.362 118.362 119.374 -1.012 RESID 103 (A): HA 3.861 3.861 4.183 -0.322 RESID 103 (A): CA 52.409 52.409 54.141 -1.732 RESID 103 (A): CB 15.456 15.456 18.985 -3.529 RESID 103 (A): H 8.214 8.214 8.374 -0.160 RESID 104 (E): N 120.187 120.187 120.046 0.141 RESID 104 (E): HA 3.904 3.904 4.180 -0.276 RESID 104 (E): CA 56.563 56.563 58.256 -1.693 RESID 104 (E): CB 26.400 26.400 29.628 -3.228 RESID 104 (E): H 7.864 7.864 7.840 0.024 RESID 105 (L): N 121.050 121.050 120.571 0.479 RESID 105 (L): HA 3.892 3.892 3.714 0.178 RESID 105 (L): CA 55.732 55.732 57.800 -2.068 RESID 105 (L): CB 39.340 39.340 41.975 -2.635 RESID 105 (L): H 8.341 8.341 8.597 -0.256 RESID 106 (R): N 118.494 118.494 119.184 -0.690 RESID 106 (R): HA 3.904 3.904 3.972 -0.068 RESID 106 (R): CA 55.724 55.724 58.873 -3.149 RESID 106 (R): CB 29.945 29.945 28.987 0.958 RESID 106 (R): H 8.852 8.852 7.630 1.222 RESID 107 (H): N 118.921 118.921 119.112 -0.191 RESID 107 (H): HA 3.876 3.876 4.410 -0.534 RESID 107 (H): CA 56.807 56.807 59.330 -2.523 RESID 107 (H): CB 27.198 27.198 30.016 -2.818 RESID 107 (H): H 8.045 8.045 8.374 -0.329 RESID 108 (V): N 118.991 118.991 120.895 -1.904 RESID 108 (V): HA 3.385 3.385 3.495 -0.110 RESID 108 (V): CA 64.285 64.285 66.453 -2.168 RESID 108 (V): CB 28.908 28.908 31.529 -2.621 RESID 108 (V): H 7.766 7.766 8.364 -0.598 RESID 109 (M): N 115.789 115.789 118.857 -3.068 RESID 109 (M): HA 4.139 4.139 4.134 0.005 RESID 109 (M): CA 54.461 54.461 57.791 -3.329 RESID 109 (M): CB 29.706 29.706 31.514 -1.808 RESID 109 (M): H 8.333 8.333 8.462 -0.129 RESID 110 (T): N 116.700 116.700 113.633 3.067 RESID 110 (T): HA 3.935 3.935 4.187 -0.252 RESID 110 (T): CA 63.845 63.845 65.593 -1.748 RESID 110 (T): CB 66.072 66.072 68.296 -2.224 RESID 110 (T): H 8.603 8.603 8.236 0.367 RESID 111 (N): N 123.354 123.354 118.332 5.022 RESID 111 (N): HA 4.242 4.242 4.549 -0.307 RESID 111 (N): CA 53.093 53.093 55.337 -2.244 RESID 111 (N): CB 35.292 35.292 38.671 -3.379 RESID 111 (N): H 7.991 7.991 7.304 0.687 RESID 112 (L): N 118.291 118.291 116.967 1.324 RESID 112 (L): HA 4.182 4.182 4.169 0.013 RESID 112 (L): CA 52.653 52.653 56.216 -3.563 RESID 112 (L): CB 39.738 39.738 42.825 -3.087 RESID 112 (L): H 7.754 7.754 7.953 -0.199 RESID 113 (G): N 106.894 106.894 103.690 3.204 RESID 113 (G): CA 42.536 42.536 44.474 -1.938 RESID 113 (G): H 7.778 7.778 8.023 -0.245 RESID 114 (E): N 119.776 119.776 121.685 -1.909 RESID 114 (E): HA 4.267 4.267 4.517 -0.250 RESID 114 (E): CA 52.067 52.067 55.205 -3.138 RESID 114 (E): CB 26.616 26.616 32.287 -5.671 RESID 114 (E): H 7.957 7.957 8.515 -0.558 RESID 115 (K): N 124.429 124.429 121.570 2.859 RESID 115 (K): HA 4.255 4.255 4.524 -0.269 RESID 115 (K): CA 52.848 52.848 55.411 -2.563 RESID 115 (K): CB 30.518 30.518 33.604 -3.086 RESID 115 (K): H 8.591 8.591 8.415 0.176 RESID 116 (L): N 124.724 124.724 125.697 -0.973 RESID 116 (L): HA 4.690 4.690 4.868 -0.178 RESID 116 (L): CA 51.089 51.089 54.026 -2.937 RESID 116 (L): CB 42.588 42.588 44.599 -2.011 RESID 116 (L): H 8.066 8.066 8.428 -0.362 RESID 117 (T): N 113.912 113.912 117.989 -4.077 RESID 117 (T): HA 4.302 4.302 4.370 -0.068 RESID 117 (T): CA 57.834 57.834 61.132 -3.298 RESID 117 (T): CB 68.580 68.580 71.109 -2.529 RESID 117 (T): H 9.165 9.165 8.850 0.315 RESID 118 (D): N 120.787 120.787 119.871 0.916 RESID 118 (D): HA 4.061 4.061 4.433 -0.372 RESID 118 (D): CA 55.243 55.243 57.685 -2.442 RESID 118 (D): CB 37.002 37.002 40.927 -3.925 RESID 118 (D): H 8.860 8.860 8.749 0.111 RESID 119 (E): N 119.091 119.091 118.484 0.607 RESID 119 (E): HA 3.892 3.892 4.304 -0.412 RESID 119 (E): CA 57.149 57.149 57.583 -0.434 RESID 119 (E): CB 25.931 25.931 29.029 -3.098 RESID 119 (E): H 8.618 8.618 8.628 -0.010 RESID 120 (E): N 120.037 120.037 117.706 2.331 RESID 120 (E): HA 3.880 3.880 4.219 -0.339 RESID 120 (E): CA 56.319 56.319 57.629 -1.310 RESID 120 (E): CB 25.830 25.830 29.802 -3.972 RESID 120 (E): H 7.659 7.659 8.430 -0.771 RESID 121 (V): N 122.512 122.512 115.526 6.986 RESID 121 (V): HA 3.385 3.385 4.052 -0.667 RESID 121 (V): CA 64.090 64.090 63.683 0.407 RESID 121 (V): CB 28.680 28.680 31.894 -3.214 RESID 121 (V): H 7.887 7.887 7.454 0.433 RESID 122 (D): N 119.993 119.993 119.064 0.929 RESID 122 (D): HA 4.157 4.157 4.427 -0.270 RESID 122 (D): CA 54.901 54.901 55.974 -1.073 RESID 122 (D): CB 37.572 37.572 39.668 -2.096 RESID 122 (D): H 7.973 7.973 8.295 -0.322 RESID 123 (E): N 119.521 119.521 113.236 6.285 RESID 123 (E): HA 3.880 3.880 4.438 -0.558 RESID 123 (E): CA 56.612 56.612 56.599 0.014 RESID 123 (E): CB 26.172 26.172 30.612 -4.440 RESID 123 (E): H 7.903 7.903 7.992 -0.089 RESID 124 (M): N 118.961 118.961 120.112 -1.151 RESID 124 (M): HA 3.892 3.892 4.418 -0.526 RESID 124 (M): CA 56.905 56.905 58.200 -1.295 RESID 124 (M): CB 29.250 29.250 33.571 -4.321 RESID 124 (M): H 7.496 7.496 7.853 -0.357 RESID 125 (I): N 117.801 117.801 118.879 -1.078 RESID 125 (I): HA 3.409 3.409 3.947 -0.538 RESID 125 (I): CA 60.131 60.131 64.185 -4.054 RESID 125 (I): CB 33.240 33.240 38.202 -4.962 RESID 125 (I): H 7.762 7.762 7.582 0.180 RESID 126 (R): N 117.729 117.729 118.164 -0.435 RESID 126 (R): HA 3.883 3.883 3.989 -0.106 RESID 126 (R): CA 56.673 56.673 59.595 -2.922 RESID 126 (R): CB 29.478 29.478 29.884 -0.406 RESID 126 (R): H 8.055 8.055 8.691 -0.636 RESID 127 (E): N 117.539 117.539 116.272 1.267 RESID 127 (E): HA 3.861 3.861 4.194 -0.333 RESID 127 (E): CA 56.319 56.319 58.010 -1.691 RESID 127 (E): CB 26.286 26.286 29.532 -3.246 RESID 127 (E): H 7.700 7.700 8.051 -0.351 RESID 128 (A): N 116.677 116.677 120.973 -4.296 RESID 128 (A): HA 4.500 4.500 4.321 0.179 RESID 128 (A): CA 48.205 48.205 52.559 -4.354 RESID 128 (A): CB 19.633 19.633 20.485 -0.853 RESID 128 (A): H 7.223 7.223 7.440 -0.217 RESID 129 (D): N 118.030 118.030 119.031 -1.001 RESID 129 (D): HA 4.460 4.460 4.754 -0.294 RESID 129 (D): CA 51.485 51.485 56.081 -4.596 RESID 129 (D): CB 38.195 38.195 40.944 -2.749 RESID 129 (D): H 7.895 7.895 8.471 -0.576 RESID 130 (I): N 127.693 127.693 126.128 1.565 RESID 130 (I): HA 3.797 3.797 4.001 -0.204 RESID 130 (I): CA 60.522 60.522 63.357 -2.835 RESID 130 (I): CB 36.090 36.090 38.635 -2.545 RESID 130 (I): H 8.148 8.148 8.489 -0.341 RESID 131 (D): N 116.409 116.409 119.859 -3.450 RESID 131 (D): HA 4.376 4.376 4.677 -0.301 RESID 131 (D): CA 51.187 51.187 54.308 -3.121 RESID 131 (D): CB 37.468 37.468 42.059 -4.590 RESID 131 (D): H 8.288 8.288 7.982 0.306 RESID 132 (G): N 108.363 108.363 108.774 -0.411 RESID 132 (G): CA 44.638 44.638 45.258 -0.620 RESID 132 (G): H 7.630 7.630 8.423 -0.793 RESID 133 (D): N 120.183 120.183 120.801 -0.618 RESID 133 (D): HA 4.329 4.329 4.544 -0.215 RESID 133 (D): CA 50.942 50.942 54.794 -3.852 RESID 133 (D): CB 37.458 37.458 42.227 -4.769 RESID 133 (D): H 8.298 8.298 8.593 -0.295 RESID 134 (G): N 112.149 112.149 109.117 3.032 RESID 134 (G): CA 43.122 43.122 45.000 -1.878 RESID 134 (G): H 10.079 10.079 8.084 1.995 RESID 135 (Q): N 115.069 115.069 117.924 -2.855 RESID 135 (Q): HA 4.844 4.844 4.591 0.253 RESID 135 (Q): CA 50.454 50.454 54.561 -4.107 RESID 135 (Q): CB 30.614 30.614 31.823 -1.209 RESID 135 (Q): H 7.922 7.922 7.720 0.202 RESID 136 (V): N 125.107 125.107 127.484 -2.377 RESID 136 (V): HA 5.096 5.096 4.660 0.436 RESID 136 (V): CA 58.713 58.713 62.758 -4.045 RESID 136 (V): CB 31.416 31.416 32.231 -0.815 RESID 136 (V): H 9.046 9.046 8.668 0.378 RESID 137 (N): N 128.858 128.858 126.204 2.654 RESID 137 (N): HA 5.226 5.226 4.960 0.266 RESID 137 (N): CA 48.352 48.352 52.249 -3.897 RESID 137 (N): CB 35.640 35.640 39.320 -3.680 RESID 137 (N): H 9.458 9.458 9.146 0.312 RESID 138 (Y): N 118.481 118.481 121.449 -2.968 RESID 138 (Y): HA 3.603 3.603 4.069 -0.466 RESID 138 (Y): CA 59.669 59.669 61.890 -2.221 RESID 138 (Y): CB 37.572 37.572 38.176 -0.604 RESID 138 (Y): H 8.235 8.235 8.985 -0.750 RESID 139 (E): N 118.474 118.474 117.620 0.854 RESID 139 (E): HA 3.868 3.868 3.412 0.456 RESID 139 (E): CA 57.540 57.540 58.861 -1.321 RESID 139 (E): CB 26.274 26.274 28.062 -1.788 RESID 139 (E): H 8.067 8.067 8.755 -0.688 RESID 140 (E): N 119.279 119.279 118.793 0.486 RESID 140 (E): HA 3.880 3.880 4.264 -0.384 RESID 140 (E): CA 56.025 56.025 57.958 -1.933 RESID 140 (E): CB 26.274 26.274 29.676 -3.402 RESID 140 (E): H 8.742 8.742 8.382 0.360 RESID 141 (F): N 124.141 124.141 120.125 4.016 RESID 141 (F): HA 3.602 3.602 4.226 -0.624 RESID 141 (F): CA 59.447 59.447 60.340 -0.893 RESID 141 (F): CB 37.686 37.686 39.519 -1.833 RESID 141 (F): H 8.593 8.593 7.753 0.840 RESID 142 (V): N 118.383 118.383 117.684 0.699 RESID 142 (V): HA 2.986 2.986 3.678 -0.692 RESID 142 (V): CA 64.432 64.432 65.161 -0.729 RESID 142 (V): CB 28.908 28.908 31.964 -3.056 RESID 142 (V): H 8.776 8.776 8.195 0.581 RESID 143 (Q): N 119.891 119.891 119.569 0.322 RESID 143 (Q): HA 3.671 3.671 3.929 -0.258 RESID 143 (Q): CA 56.514 56.514 58.843 -2.329 RESID 143 (Q): CB 25.246 25.246 28.626 -3.380 RESID 143 (Q): H 7.787 7.787 7.614 0.173 RESID 144 (M): N 118.429 118.429 115.869 2.560 RESID 144 (M): HA 3.892 3.892 4.087 -0.195 RESID 144 (M): CA 55.683 55.683 58.658 -2.975 RESID 144 (M): CB 28.110 28.110 31.872 -3.762 RESID 144 (M): H 7.450 7.450 7.789 -0.339 RESID 145 (M): N 114.145 114.145 115.681 -1.536 RESID 145 (M): HA 3.905 3.905 4.242 -0.337 RESID 145 (M): CA 53.630 53.630 57.041 -3.411 RESID 145 (M): CB 29.592 29.592 32.670 -3.078 RESID 145 (M): H 7.724 7.724 8.074 -0.350 RESID 146 (T): N 108.482 108.482 110.073 -1.591 RESID 146 (T): HA 4.170 4.170 4.456 -0.286 RESID 146 (T): CA 59.251 59.251 62.650 -3.399 RESID 146 (T): CB 67.896 67.896 71.038 -3.142 RESID 146 (T): H 7.700 7.700 7.668 0.032 RESID 147 (A): N 126.469 126.469 123.846 2.623 RESID 147 (A): HA 4.095 4.095 4.057 0.038 RESID 147 (A): CA 50.307 50.307 53.386 -3.079 RESID 147 (A): CB 16.336 16.336 19.208 -2.872 RESID 147 (A): H 7.291 7.291 8.559 -1.268 N HA C CA CB H RESID 4 (L): 1.462 -0.176 ----- -1.827 -2.179 -0.189 RESID 5 (T): 3.370 -0.317 ----- -0.415 -3.684 0.988 RESID 6 (E): -1.689 -0.049 ----- -2.966 -3.216 0.024 RESID 7 (E): 0.867 -0.039 ----- -2.365 -2.310 0.062 RESID 8 (Q): 2.090 -0.250 ----- -1.637 -1.743 -0.611 RESID 9 (I): -2.107 -0.628 ----- -1.550 -2.453 0.192 RESID 10 (A): -0.891 -0.280 ----- -1.782 -4.201 -0.432 RESID 11 (E): 4.870 -1.007 ----- 0.216 -4.900 -0.423 RESID 12 (F): -1.945 -0.106 ----- -5.064 -5.484 -0.006 RESID 13 (K): 0.787 0.293 ----- -1.441 -2.000 1.402 RESID 14 (E): -0.764 -0.267 ----- -2.503 -2.631 -0.081 RESID 15 (A): -1.274 0.020 ----- -1.968 -2.094 -0.985 RESID 16 (F): 1.356 -1.023 ----- -0.613 -3.885 0.955 RESID 17 (S): -5.134 -0.372 ----- -1.979 -2.590 -0.004 RESID 18 (L): -0.516 -0.475 ----- -2.193 -3.373 -1.206 RESID 19 (F): -0.952 -0.644 ----- -0.882 -8.092 -0.286 RESID 20 (D): -0.051 0.164 ----- -3.673 -1.581 -0.884 RESID 21 (K): 1.126 -0.437 ----- -2.362 -2.879 0.148 RESID 22 (D): -2.501 -0.146 ----- -4.031 -4.005 0.308 RESID 23 (G): 3.560 ----- ----- -1.683 ----- -0.177 RESID 24 (D): -0.152 -0.324 ----- -2.851 -3.659 0.346 RESID 25 (G): 2.460 ----- ----- -3.705 ----- 1.925 RESID 26 (T): -7.368 0.465 ----- -3.647 -0.767 -0.602 RESID 27 (I): -7.269 -0.703 ----- -0.384 -5.616 0.413 RESID 28 (T): -3.721 0.678 ----- -4.591 -1.286 -0.011 RESID 29 (T): -4.300 -0.017 ----- -2.390 -2.786 -0.494 RESID 30 (K): -0.270 -0.020 ----- -3.212 -2.560 -0.983 RESID 31 (E): 0.993 -0.127 ----- 0.118 -3.381 -0.248 RESID 32 (L): -2.022 0.058 ----- -2.225 -1.881 -0.861 RESID 33 (G): -0.331 ----- ----- -1.808 ----- 0.757 RESID 34 (T): 0.003 -0.244 ----- -2.072 -2.904 -0.027 RESID 35 (V): 1.188 -0.456 ----- -1.260 -2.085 0.481 RESID 36 (M): 0.677 -0.445 ----- 0.177 -5.933 0.312 RESID 37 (R): 1.054 -0.452 ----- 0.381 -1.947 0.271 RESID 38 (S): 2.974 -0.151 ----- -1.098 4.622 -0.117 RESID 39 (L): 1.058 -0.048 ----- -3.493 -1.918 -0.110 RESID 40 (G): 0.460 ----- ----- -1.676 ----- -0.236 RESID 41 (Q): -3.024 -0.136 ----- -2.888 0.996 -0.121 RESID 42 (N): -3.277 0.144 ----- -2.861 -3.014 0.054 RESID 44 (T): -4.379 -0.287 ----- -1.714 -2.462 1.057 RESID 45 (E): -0.084 -0.332 ----- -1.511 -3.357 -0.140 RESID 46 (A): -1.952 -0.302 ----- -2.557 -3.040 0.621 RESID 47 (E): 1.437 -0.272 ----- -1.606 -3.255 -0.802 RESID 48 (L): 0.581 -0.291 ----- -1.743 -2.146 0.799 RESID 49 (Q): 0.854 -0.483 ----- -0.494 -2.877 0.199 RESID 50 (D): -1.423 -0.335 ----- -2.231 -3.551 0.146 RESID 51 (M): 1.575 -0.862 ----- -1.035 -3.299 -0.444 RESID 52 (I): 1.455 -0.485 ----- -0.428 -2.096 0.103 RESID 53 (N): 2.718 -0.223 ----- -2.665 -3.853 0.062 RESID 54 (E): -0.971 -0.249 ----- -2.073 -3.652 -0.180 RESID 55 (V): -7.955 0.150 ----- -4.505 -1.791 -0.632 RESID 56 (D): 1.599 -0.098 ----- -3.258 -2.610 0.256 RESID 57 (A): 3.643 -0.268 ----- -1.112 -3.715 -0.024 RESID 58 (D): -5.113 -0.134 ----- -3.653 -4.337 0.511 RESID 59 (G): 1.908 ----- ----- -0.823 ----- -0.547 RESID 60 (N): 1.633 -0.034 ----- -1.216 -1.049 0.897 RESID 61 (G): 0.383 ----- ----- -2.995 ----- 1.530 RESID 62 (T): -2.460 0.034 ----- -1.932 -4.635 -0.016 RESID 63 (I): -4.308 -0.567 ----- 0.536 -3.043 -0.326 RESID 64 (D): -4.002 -0.338 ----- -4.829 -5.401 -0.168 RESID 65 (F): 1.523 -0.802 ----- -4.435 -2.981 0.025 RESID 67 (E): 1.856 -0.279 ----- -0.973 -3.220 -0.319 RESID 68 (F): 4.835 -0.617 ----- 0.296 -1.574 1.048 RESID 69 (L): -2.285 -0.951 ----- -1.924 -3.144 1.151 RESID 70 (T): -0.606 -0.199 ----- -2.869 -2.875 -0.398 RESID 71 (M): 2.330 -0.450 ----- -2.463 -2.548 0.088 RESID 72 (M): -0.190 -0.537 ----- -3.664 -3.583 0.634 RESID 73 (A): -1.192 -0.242 ----- -2.529 -3.500 -0.337 RESID 74 (R): 0.279 -0.477 ----- -2.013 -1.750 -0.882 RESID 75 (K): -2.457 -0.196 ----- -3.403 -6.164 -0.112 RESID 76 (M): 4.655 -0.472 ----- -3.352 -5.323 0.386 RESID 77 (K): 1.675 -0.385 ----- -1.187 -5.355 -0.508 RESID 78 (D): 4.314 -0.513 ----- -1.938 -2.300 0.326 RESID 79 (T): -1.522 0.030 ----- -4.038 -1.118 0.228 RESID 80 (D): -4.986 -0.222 ----- -3.338 -5.818 0.160 RESID 81 (S): -1.940 -0.106 ----- -2.926 -2.793 -0.213 RESID 82 (E): 0.067 -0.420 ----- -1.920 -0.244 0.165 RESID 83 (E): -0.326 -0.302 ----- -1.954 -0.227 0.009 RESID 84 (E): 0.736 -0.675 ----- -1.504 -4.008 0.451 RESID 85 (I): 3.783 -0.442 ----- -1.867 -3.248 0.698 RESID 86 (R): 3.112 -0.104 ----- -2.125 -2.782 0.397 RESID 87 (E): 0.825 -0.470 ----- -1.506 -4.199 0.217 RESID 88 (A): -1.655 -0.084 ----- -2.204 -2.952 0.332 RESID 89 (F): 2.669 -1.253 ----- -1.282 -2.269 0.925 RESID 90 (R): -0.721 -0.350 ----- -1.096 -2.655 -0.192 RESID 91 (V): -0.319 -0.723 ----- -2.753 -4.154 -0.470 RESID 92 (F): -2.272 -0.484 ----- -0.452 -1.634 -1.180 RESID 93 (D): -3.641 0.016 ----- -5.835 -4.694 0.284 RESID 94 (K): 1.212 -0.322 ----- -1.770 -2.812 -0.249 RESID 95 (D): -4.757 -0.107 ----- -3.757 -3.883 0.466 RESID 96 (G): 2.593 ----- ----- -1.889 ----- -0.756 RESID 97 (N): 1.275 -0.256 ----- -3.031 -3.982 0.122 RESID 98 (G): 5.557 ----- ----- -2.913 ----- 2.563 RESID 99 (Y): -3.610 0.051 ----- -2.439 0.590 0.066 RESID 100 (I): 0.426 0.291 ----- -3.020 -1.417 1.728 RESID 101 (S): 0.377 0.084 ----- -4.628 -0.569 0.845 RESID 102 (A): -0.044 -0.287 ----- -1.723 -3.195 0.170 RESID 103 (A): -1.012 -0.322 ----- -1.732 -3.529 -0.160 RESID 104 (E): 0.141 -0.276 ----- -1.693 -3.228 0.024 RESID 105 (L): 0.479 0.178 ----- -2.068 -2.635 -0.256 RESID 106 (R): -0.690 -0.068 ----- -3.149 0.958 1.222 RESID 107 (H): -0.191 -0.534 ----- -2.523 -2.818 -0.329 RESID 108 (V): -1.904 -0.110 ----- -2.168 -2.621 -0.598 RESID 109 (M): -3.068 0.005 ----- -3.329 -1.808 -0.129 RESID 110 (T): 3.067 -0.252 ----- -1.748 -2.224 0.367 RESID 111 (N): 5.022 -0.307 ----- -2.244 -3.379 0.687 RESID 112 (L): 1.324 0.013 ----- -3.563 -3.087 -0.199 RESID 113 (G): 3.204 ----- ----- -1.938 ----- -0.245 RESID 114 (E): -1.909 -0.250 ----- -3.138 -5.671 -0.558 RESID 115 (K): 2.859 -0.269 ----- -2.563 -3.086 0.176 RESID 116 (L): -0.973 -0.178 ----- -2.937 -2.011 -0.362 RESID 117 (T): -4.077 -0.068 ----- -3.298 -2.529 0.315 RESID 118 (D): 0.916 -0.372 ----- -2.442 -3.925 0.111 RESID 119 (E): 0.607 -0.412 ----- -0.434 -3.098 -0.010 RESID 120 (E): 2.331 -0.339 ----- -1.310 -3.972 -0.771 RESID 121 (V): 6.986 -0.667 ----- 0.407 -3.214 0.433 RESID 122 (D): 0.929 -0.270 ----- -1.073 -2.096 -0.322 RESID 123 (E): 6.285 -0.558 ----- 0.014 -4.440 -0.089 RESID 124 (M): -1.151 -0.526 ----- -1.295 -4.321 -0.357 RESID 125 (I): -1.078 -0.538 ----- -4.054 -4.962 0.180 RESID 126 (R): -0.435 -0.106 ----- -2.922 -0.406 -0.636 RESID 127 (E): 1.267 -0.333 ----- -1.691 -3.246 -0.351 RESID 128 (A): -4.296 0.179 ----- -4.354 -0.853 -0.217 RESID 129 (D): -1.001 -0.294 ----- -4.596 -2.749 -0.576 RESID 130 (I): 1.565 -0.204 ----- -2.835 -2.545 -0.341 RESID 131 (D): -3.450 -0.301 ----- -3.121 -4.590 0.306 RESID 132 (G): -0.411 ----- ----- -0.620 ----- -0.793 RESID 133 (D): -0.618 -0.215 ----- -3.852 -4.769 -0.295 RESID 134 (G): 3.032 ----- ----- -1.878 ----- 1.995 RESID 135 (Q): -2.855 0.253 ----- -4.107 -1.209 0.202 RESID 136 (V): -2.377 0.436 ----- -4.045 -0.815 0.378 RESID 137 (N): 2.654 0.266 ----- -3.897 -3.680 0.312 RESID 138 (Y): -2.968 -0.466 ----- -2.221 -0.604 -0.750 RESID 139 (E): 0.854 0.456 ----- -1.321 -1.788 -0.688 RESID 140 (E): 0.486 -0.384 ----- -1.933 -3.402 0.360 RESID 141 (F): 4.016 -0.624 ----- -0.893 -1.833 0.840 RESID 142 (V): 0.699 -0.692 ----- -0.729 -3.056 0.581 RESID 143 (Q): 0.322 -0.258 ----- -2.329 -3.380 0.173 RESID 144 (M): 2.560 -0.195 ----- -2.975 -3.762 -0.339 RESID 145 (M): -1.536 -0.337 ----- -3.411 -3.078 -0.350 RESID 146 (T): -1.591 -0.286 ----- -3.399 -3.142 0.032 RESID 147 (A): 2.623 0.038 ----- -3.079 -2.872 -1.268 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 143 Average Difference: 0.038 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 154 Average Difference: 0.207 +/- 0.323 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: 2.584 ppm Count: 143 Average Difference: 2.260 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 3.285 ppm Count: 132 Average Difference: 2.876 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 143 Average Difference: -0.056 +/- 0.631 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 121.024 -2.904 RESID 3 (Q): HA 4.688 4.688 4.970 -0.282 RESID 3 (Q): CA 53.500 53.500 54.824 -1.324 RESID 3 (Q): CB 29.475 29.475 31.420 -1.945 RESID 3 (Q): H 8.134 8.134 8.301 -0.167 RESID 4 (L): N 121.407 121.407 121.661 -0.254 RESID 4 (L): HA 4.460 4.460 4.697 -0.237 RESID 4 (L): CA 51.650 51.650 54.716 -3.066 RESID 4 (L): CB 40.715 40.715 41.744 -1.029 RESID 4 (L): H 8.202 8.202 8.392 -0.190 RESID 5 (T): N 112.733 112.733 109.769 2.964 RESID 5 (T): HA 4.265 4.265 4.546 -0.281 RESID 5 (T): CA 59.433 59.433 60.261 -0.828 RESID 5 (T): CB 67.475 67.475 70.477 -3.002 RESID 5 (T): H 8.691 8.691 7.681 1.010 RESID 6 (E): N 119.971 119.971 119.694 0.277 RESID 6 (E): HA 3.854 3.854 3.920 -0.066 RESID 6 (E): CA 56.756 56.756 59.347 -2.591 RESID 6 (E): CB 26.508 26.508 29.275 -2.767 RESID 6 (E): H 8.953 8.953 8.851 0.102 RESID 7 (E): N 119.133 119.133 118.063 1.070 RESID 7 (E): HA 3.898 3.898 3.969 -0.071 RESID 7 (E): CA 56.756 56.756 58.816 -2.060 RESID 7 (E): CB 26.279 26.279 28.792 -2.513 RESID 7 (E): H 8.653 8.653 8.389 0.264 RESID 8 (Q): N 120.207 120.207 119.496 0.711 RESID 8 (Q): HA 3.957 3.957 4.152 -0.195 RESID 8 (Q): CA 57.099 57.099 58.669 -1.570 RESID 8 (Q): CB 26.737 26.737 28.652 -1.915 RESID 8 (Q): H 7.645 7.645 7.597 0.048 RESID 9 (I): N 118.171 118.171 120.382 -2.211 RESID 9 (I): HA 3.354 3.354 3.400 -0.046 RESID 9 (I): CA 62.714 62.714 64.694 -1.980 RESID 9 (I): CB 35.216 35.216 37.781 -2.565 RESID 9 (I): H 8.153 8.153 7.224 0.929 RESID 10 (A): N 120.124 120.124 120.704 -0.580 RESID 10 (A): HA 3.966 3.966 4.245 -0.279 RESID 10 (A): CA 52.746 52.746 54.707 -1.961 RESID 10 (A): CB 15.165 15.165 18.825 -3.660 RESID 10 (A): H 7.835 7.835 8.217 -0.382 RESID 11 (E): N 119.983 119.983 115.721 4.262 RESID 11 (E): HA 3.904 3.904 4.988 -1.084 RESID 11 (E): CA 56.560 56.560 56.911 -0.351 RESID 11 (E): CB 27.425 27.425 31.665 -4.240 RESID 11 (E): H 7.706 7.706 7.804 -0.098 RESID 12 (F): N 119.907 119.907 120.075 -0.168 RESID 12 (F): HA 4.726 4.726 4.672 0.054 RESID 12 (F): CA 55.839 55.839 58.935 -3.096 RESID 12 (F): CB 33.955 33.955 38.799 -4.844 RESID 12 (F): H 8.728 8.728 9.020 -0.292 RESID 13 (K): N 121.208 121.208 120.253 0.955 RESID 13 (K): HA 3.904 3.904 3.806 0.098 RESID 13 (K): CA 57.290 57.290 58.895 -1.605 RESID 13 (K): CB 30.174 30.174 32.611 -2.437 RESID 13 (K): H 9.161 9.161 8.311 0.850 RESID 14 (E): N 120.226 120.226 120.682 -0.456 RESID 14 (E): HA 3.953 3.953 4.189 -0.236 RESID 14 (E): CA 56.460 56.460 58.657 -2.197 RESID 14 (E): CB 26.623 26.623 29.422 -2.799 RESID 14 (E): H 7.980 7.980 8.165 -0.185 RESID 15 (A): N 120.572 120.572 122.083 -1.511 RESID 15 (A): HA 4.170 4.170 4.191 -0.021 RESID 15 (A): CA 52.750 52.750 54.837 -2.087 RESID 15 (A): CB 16.425 16.425 18.675 -2.250 RESID 15 (A): H 7.563 7.563 8.625 -1.062 RESID 16 (F): N 117.784 117.784 116.961 0.823 RESID 16 (F): HA 3.904 3.904 4.362 -0.458 RESID 16 (F): CA 59.540 59.540 59.120 0.420 RESID 16 (F): CB 36.820 36.820 39.494 -2.674 RESID 16 (F): H 8.453 8.453 7.560 0.893 RESID 17 (S): N 110.774 110.774 114.610 -3.836 RESID 17 (S): HA 4.086 4.086 4.135 -0.049 RESID 17 (S): CA 58.560 58.560 60.103 -1.543 RESID 17 (S): CB 60.651 60.651 63.295 -2.644 RESID 17 (S): H 8.351 8.351 7.711 0.640 RESID 18 (L): N 120.947 120.947 120.542 0.405 RESID 18 (L): HA 3.614 3.614 4.055 -0.441 RESID 18 (L): CA 55.839 55.839 57.658 -1.819 RESID 18 (L): CB 39.111 39.111 42.663 -3.552 RESID 18 (L): H 7.278 7.278 8.196 -0.918 RESID 19 (F): N 114.458 114.458 112.495 1.963 RESID 19 (F): HA 3.904 3.904 4.506 -0.602 RESID 19 (F): CA 56.870 56.870 57.775 -0.905 RESID 19 (F): CB 33.841 33.841 41.516 -7.675 RESID 19 (F): H 7.304 7.304 7.509 -0.205 RESID 20 (D): N 122.233 122.233 121.479 0.754 RESID 20 (D): HA 4.874 4.874 4.743 0.131 RESID 20 (D): CA 50.454 50.454 53.248 -2.794 RESID 20 (D): CB 37.622 37.622 39.658 -2.036 RESID 20 (D): H 7.233 7.233 7.940 -0.707 RESID 21 (K): N 123.433 123.433 122.802 0.631 RESID 21 (K): HA 3.771 3.771 4.144 -0.373 RESID 21 (K): CA 56.025 56.025 57.973 -1.948 RESID 21 (K): CB 29.601 29.601 32.405 -2.804 RESID 21 (K): H 8.007 8.007 8.136 -0.129 RESID 22 (D): N 116.890 116.890 119.288 -2.398 RESID 22 (D): HA 4.400 4.400 4.536 -0.136 RESID 22 (D): CA 50.683 50.683 54.555 -3.872 RESID 22 (D): CB 37.049 37.049 41.082 -4.033 RESID 22 (D): H 8.641 8.641 8.130 0.511 RESID 23 (G): N 110.068 110.068 106.612 3.456 RESID 23 (G): CA 43.745 43.745 45.290 -1.545 RESID 23 (G): H 7.938 7.938 8.047 -0.109 RESID 24 (D): N 120.219 120.219 119.721 0.498 RESID 24 (D): HA 4.367 4.367 4.760 -0.393 RESID 24 (D): CA 51.040 51.040 53.735 -2.695 RESID 24 (D): CB 37.438 37.438 40.971 -3.533 RESID 24 (D): H 8.723 8.723 8.158 0.565 RESID 25 (G): N 111.889 111.889 109.007 2.882 RESID 25 (G): CA 42.680 42.680 46.595 -3.915 RESID 25 (G): H 10.132 10.132 8.869 1.263 RESID 26 (T): N 109.844 109.844 115.856 -6.012 RESID 26 (T): HA 5.386 5.386 5.004 0.382 RESID 26 (T): CA 56.950 56.950 60.769 -3.819 RESID 26 (T): CB 70.234 70.234 71.245 -1.011 RESID 26 (T): H 7.507 7.507 8.095 -0.588 RESID 27 (I): N 110.289 110.289 117.575 -7.286 RESID 27 (I): HA 3.891 3.891 4.920 -1.029 RESID 27 (I): CA 58.360 58.360 58.499 -0.139 RESID 27 (I): CB 35.559 35.559 40.945 -5.386 RESID 27 (I): H 8.191 8.191 9.029 -0.838 RESID 28 (T): N 110.507 110.507 115.648 -5.141 RESID 28 (T): HA 4.895 4.895 4.491 0.404 RESID 28 (T): CA 57.787 57.787 62.631 -4.844 RESID 28 (T): CB 68.099 68.099 69.320 -1.221 RESID 28 (T): H 8.265 8.265 8.693 -0.428 RESID 29 (T): N 112.331 112.331 116.293 -3.962 RESID 29 (T): HA 3.941 3.941 4.005 -0.064 RESID 29 (T): CA 63.840 63.840 65.468 -1.627 RESID 29 (T): CB 65.807 65.807 68.736 -2.929 RESID 29 (T): H 8.225 8.225 8.271 -0.046 RESID 30 (K): N 118.985 118.985 121.326 -2.341 RESID 30 (K): HA 3.965 3.965 4.036 -0.071 RESID 30 (K): CA 55.839 55.839 58.704 -2.865 RESID 30 (K): CB 29.372 29.372 32.008 -2.636 RESID 30 (K): H 7.559 7.559 8.614 -1.055 RESID 31 (E): N 117.233 117.233 114.786 2.447 RESID 31 (E): HA 3.965 3.965 4.172 -0.207 RESID 31 (E): CA 57.140 57.140 56.420 0.719 RESID 31 (E): CB 26.393 26.393 30.070 -3.677 RESID 31 (E): H 7.431 7.431 7.705 -0.274 RESID 32 (L): N 120.701 120.701 122.697 -1.996 RESID 32 (L): HA 3.880 3.880 3.752 0.128 RESID 32 (L): CA 55.520 55.520 57.988 -2.468 RESID 32 (L): CB 39.226 39.226 41.608 -2.382 RESID 32 (L): H 7.270 7.270 7.751 -0.481 RESID 33 (G): N 105.217 105.217 104.517 0.700 RESID 33 (G): CA 45.642 45.642 47.668 -2.026 RESID 33 (G): H 8.737 8.737 8.114 0.623 RESID 34 (T): N 118.196 118.196 118.389 -0.193 RESID 34 (T): HA 3.916 3.916 4.123 -0.207 RESID 34 (T): CA 63.859 63.859 66.033 -2.174 RESID 34 (T): CB 65.807 65.807 68.567 -2.760 RESID 34 (T): H 7.446 7.446 7.394 0.052 RESID 35 (V): N 122.546 122.546 121.468 1.078 RESID 35 (V): HA 3.373 3.373 3.837 -0.464 RESID 35 (V): CA 64.088 64.088 65.472 -1.384 RESID 35 (V): CB 28.799 28.799 30.933 -2.135 RESID 35 (V): H 7.889 7.889 7.425 0.464 RESID 36 (M): N 118.307 118.307 118.495 -0.188 RESID 36 (M): HA 3.880 3.880 4.304 -0.424 RESID 36 (M): CA 56.870 56.870 59.001 -2.131 RESID 36 (M): CB 26.279 26.279 33.224 -6.945 RESID 36 (M): H 8.386 8.386 8.015 0.371 RESID 37 (R): N 119.233 119.233 119.125 0.108 RESID 37 (R): HA 3.904 3.904 4.657 -0.753 RESID 37 (R): CA 56.170 56.170 58.703 -2.533 RESID 37 (R): CB 27.310 27.310 30.370 -3.061 RESID 37 (R): H 8.451 8.451 8.340 0.111 RESID 38 (S): N 118.720 118.720 117.163 1.557 RESID 38 (S): HA 4.176 4.176 4.289 -0.113 RESID 38 (S): CA 59.250 59.250 61.069 -1.819 RESID 38 (S): CB 67.411 67.411 62.901 4.510 RESID 38 (S): H 8.040 8.040 8.252 -0.212 RESID 39 (L): N 120.896 120.896 120.055 0.841 RESID 39 (L): HA 4.460 4.460 4.430 0.030 RESID 39 (L): CA 51.330 51.330 55.149 -3.819 RESID 39 (L): CB 40.257 40.257 42.175 -1.919 RESID 39 (L): H 7.263 7.263 7.476 -0.213 RESID 40 (G): N 106.917 106.917 106.889 0.028 RESID 40 (G): CA 42.880 42.880 44.681 -1.801 RESID 40 (G): H 7.841 7.841 7.973 -0.132 RESID 41 (Q): N 117.171 117.171 120.312 -3.141 RESID 41 (Q): HA 4.243 4.243 4.295 -0.052 RESID 41 (Q): CA 52.631 52.631 55.447 -2.816 RESID 41 (Q): CB 30.747 30.747 29.807 0.940 RESID 41 (Q): H 7.687 7.687 7.711 -0.024 RESID 42 (N): N 116.423 116.423 121.429 -5.006 RESID 42 (N): HA 5.016 5.016 5.047 -0.031 RESID 42 (N): CA 48.640 48.640 50.316 -1.676 RESID 42 (N): CB 36.591 36.591 38.930 -2.339 RESID 42 (N): H 8.601 8.601 8.763 -0.162 RESID 44 (T): N 113.033 113.033 114.456 -1.423 RESID 44 (T): HA 4.279 4.279 4.511 -0.232 RESID 44 (T): CA 57.640 57.640 61.433 -3.793 RESID 44 (T): CB 68.328 68.328 70.695 -2.367 RESID 44 (T): H 8.711 8.711 8.272 0.439 RESID 45 (E): N 120.233 120.233 122.973 -2.740 RESID 45 (E): HA 3.892 3.892 4.232 -0.340 RESID 45 (E): CA 56.756 56.756 59.057 -2.301 RESID 45 (E): CB 26.393 26.393 29.484 -3.091 RESID 45 (E): H 8.781 8.781 8.919 -0.138 RESID 46 (A): N 120.833 120.833 121.912 -1.079 RESID 46 (A): HA 3.868 3.868 4.404 -0.536 RESID 46 (A): CA 52.310 52.310 54.307 -1.997 RESID 46 (A): CB 15.394 15.394 18.657 -3.263 RESID 46 (A): H 8.251 8.251 8.008 0.243 RESID 47 (E): N 118.672 118.672 118.407 0.265 RESID 47 (E): HA 3.965 3.965 4.169 -0.204 RESID 47 (E): CA 56.641 56.641 58.661 -2.020 RESID 47 (E): CB 26.623 26.623 29.647 -3.024 RESID 47 (E): H 7.668 7.668 8.510 -0.842 RESID 48 (L): N 119.645 119.645 119.168 0.477 RESID 48 (L): HA 3.892 3.892 4.158 -0.266 RESID 48 (L): CA 55.610 55.610 57.951 -2.341 RESID 48 (L): CB 39.340 39.340 41.502 -2.162 RESID 48 (L): H 8.244 8.244 7.733 0.511 RESID 49 (Q): N 117.446 117.446 116.899 0.547 RESID 49 (Q): HA 3.892 3.892 4.255 -0.363 RESID 49 (Q): CA 56.756 56.756 57.833 -1.077 RESID 49 (Q): CB 26.508 26.508 28.736 -2.228 RESID 49 (Q): H 7.980 7.980 7.667 0.313 RESID 50 (D): N 118.733 118.733 121.196 -2.463 RESID 50 (D): HA 4.267 4.267 4.567 -0.300 RESID 50 (D): CA 54.700 54.700 57.096 -2.396 RESID 50 (D): CB 37.622 37.622 41.127 -3.505 RESID 50 (D): H 7.761 7.761 7.619 0.142 RESID 51 (M): N 118.996 118.996 118.191 0.805 RESID 51 (M): HA 3.892 3.892 4.431 -0.539 RESID 51 (M): CA 56.560 56.560 57.148 -0.588 RESID 51 (M): CB 29.601 29.601 32.804 -3.203 RESID 51 (M): H 7.900 7.900 8.592 -0.692 RESID 52 (I): N 118.833 118.833 119.486 -0.653 RESID 52 (I): HA 3.348 3.348 3.835 -0.487 RESID 52 (I): CA 62.484 62.484 63.136 -0.652 RESID 52 (I): CB 35.330 35.330 37.734 -2.404 RESID 52 (I): H 8.261 8.261 7.652 0.609 RESID 53 (N): N 117.296 117.296 115.159 2.137 RESID 53 (N): HA 4.243 4.243 4.513 -0.270 RESID 53 (N): CA 53.090 53.090 55.528 -2.438 RESID 53 (N): CB 35.330 35.330 39.005 -3.675 RESID 53 (N): H 8.186 8.186 7.529 0.657 RESID 54 (E): N 117.133 117.133 118.324 -1.191 RESID 54 (E): HA 3.965 3.965 4.230 -0.265 RESID 54 (E): CA 56.412 56.412 58.349 -1.937 RESID 54 (E): CB 26.508 26.508 30.453 -3.945 RESID 54 (E): H 7.501 7.501 7.690 -0.189 RESID 55 (V): N 112.928 112.928 118.360 -5.432 RESID 55 (V): HA 4.194 4.194 3.996 0.198 RESID 55 (V): CA 59.505 59.505 64.309 -4.804 RESID 55 (V): CB 30.174 30.174 32.110 -1.936 RESID 55 (V): H 7.575 7.575 8.271 -0.696 RESID 56 (D): N 121.771 121.771 119.966 1.805 RESID 56 (D): HA 4.388 4.388 4.500 -0.112 RESID 56 (D): CA 50.990 50.990 54.102 -3.112 RESID 56 (D): CB 36.820 36.820 39.410 -2.590 RESID 56 (D): H 8.401 8.401 7.964 0.437 RESID 57 (A): N 124.771 124.771 120.725 4.046 RESID 57 (A): HA 4.001 4.001 4.260 -0.259 RESID 57 (A): CA 52.402 52.402 53.545 -1.143 RESID 57 (A): CB 15.280 15.280 19.018 -3.738 RESID 57 (A): H 8.097 8.097 8.114 -0.017 RESID 58 (D): N 114.518 114.518 119.880 -5.362 RESID 58 (D): HA 4.400 4.400 4.606 -0.206 RESID 58 (D): CA 50.798 50.798 54.419 -3.621 RESID 58 (D): CB 36.934 36.934 41.312 -4.378 RESID 58 (D): H 8.376 8.376 8.142 0.234 RESID 59 (G): N 108.798 108.798 106.617 2.181 RESID 59 (G): CA 44.490 44.490 45.412 -0.922 RESID 59 (G): H 7.827 7.827 8.213 -0.386 RESID 60 (N): N 119.696 119.696 117.882 1.814 RESID 60 (N): HA 4.688 4.688 4.864 -0.176 RESID 60 (N): CA 51.943 51.943 53.014 -1.071 RESID 60 (N): CB 38.424 38.424 39.033 -0.609 RESID 60 (N): H 9.253 9.253 8.456 0.797 RESID 61 (G): N 110.108 110.108 109.871 0.237 RESID 61 (G): CA 42.870 42.870 45.745 -2.875 RESID 61 (G): H 10.004 10.004 8.301 1.703 RESID 62 (T): N 110.533 110.533 112.830 -2.297 RESID 62 (T): HA 4.629 4.629 5.055 -0.426 RESID 62 (T): CA 59.162 59.162 60.595 -1.433 RESID 62 (T): CB 67.526 67.526 72.339 -4.813 RESID 62 (T): H 7.481 7.481 7.423 0.058 RESID 63 (I): N 118.533 118.533 122.397 -3.864 RESID 63 (I): HA 3.783 3.783 4.325 -0.542 RESID 63 (I): CA 60.537 60.537 58.825 1.712 RESID 63 (I): CB 36.018 36.018 41.061 -5.043 RESID 63 (I): H 8.820 8.820 9.043 -0.223 RESID 64 (D): N 122.928 122.928 127.182 -4.254 RESID 64 (D): HA 4.327 4.327 4.748 -0.421 RESID 64 (D): CA 51.027 51.027 55.252 -4.225 RESID 64 (D): CB 37.278 37.278 42.395 -5.117 RESID 64 (D): H 8.380 8.380 8.789 -0.409 RESID 65 (F): N 118.559 118.559 117.687 0.872 RESID 65 (F): HA 3.880 3.880 5.050 -1.170 RESID 65 (F): CA 56.870 56.870 60.065 -3.195 RESID 65 (F): CB 33.497 33.497 36.181 -2.684 RESID 65 (F): H 8.559 8.559 8.292 0.267 RESID 67 (E): N 117.546 117.546 114.749 2.797 RESID 67 (E): HA 3.904 3.904 4.299 -0.395 RESID 67 (E): CA 56.870 56.870 57.012 -0.142 RESID 67 (E): CB 26.623 26.623 29.501 -2.878 RESID 67 (E): H 7.995 7.995 8.398 -0.403 RESID 68 (F): N 122.032 122.032 121.006 1.026 RESID 68 (F): HA 3.904 3.904 4.369 -0.465 RESID 68 (F): CA 59.047 59.047 61.136 -2.089 RESID 68 (F): CB 36.934 36.934 39.931 -2.997 RESID 68 (F): H 8.377 8.377 7.628 0.749 RESID 69 (L): N 118.488 118.488 118.877 -0.389 RESID 69 (L): HA 3.179 3.179 3.914 -0.735 RESID 69 (L): CA 55.158 55.158 58.323 -3.165 RESID 69 (L): CB 38.195 38.195 41.634 -3.439 RESID 69 (L): H 8.393 8.393 7.893 0.500 RESID 70 (T): N 115.208 115.208 115.421 -0.213 RESID 70 (T): HA 3.638 3.638 3.924 -0.286 RESID 70 (T): CA 63.630 63.630 66.449 -2.819 RESID 70 (T): CB 65.578 65.578 68.482 -2.904 RESID 70 (T): H 7.658 7.658 8.197 -0.539 RESID 71 (M): N 121.221 121.221 119.080 2.141 RESID 71 (M): HA 3.892 3.892 4.226 -0.334 RESID 71 (M): CA 56.303 56.303 57.446 -1.143 RESID 71 (M): CB 29.831 29.831 31.450 -1.619 RESID 71 (M): H 7.653 7.653 7.168 0.485 RESID 72 (M): N 117.459 117.459 117.022 0.437 RESID 72 (M): HA 3.892 3.892 4.281 -0.389 RESID 72 (M): CA 53.777 53.777 57.530 -3.753 RESID 72 (M): CB 29.029 29.029 32.609 -3.580 RESID 72 (M): H 7.956 7.956 7.411 0.545 RESID 73 (A): N 120.856 120.856 121.917 -1.061 RESID 73 (A): HA 3.868 3.868 4.112 -0.244 RESID 73 (A): CA 52.402 52.402 54.757 -2.355 RESID 73 (A): CB 15.280 15.280 19.004 -3.724 RESID 73 (A): H 8.230 8.230 8.288 -0.058 RESID 74 (R): N 116.530 116.530 115.561 0.969 RESID 74 (R): HA 3.892 3.892 4.149 -0.257 RESID 74 (R): CA 56.297 56.297 58.292 -1.995 RESID 74 (R): CB 27.997 27.997 29.828 -1.831 RESID 74 (R): H 7.409 7.409 7.918 -0.509 RESID 75 (K): N 118.008 118.008 118.708 -0.700 RESID 75 (K): HA 3.965 3.965 4.195 -0.230 RESID 75 (K): CA 55.495 55.495 58.309 -2.814 RESID 75 (K): CB 26.279 26.279 32.732 -6.453 RESID 75 (K): H 7.657 7.657 7.689 -0.032 RESID 76 (M): N 117.646 117.646 113.756 3.890 RESID 76 (M): HA 4.146 4.146 4.652 -0.506 RESID 76 (M): CA 53.947 53.947 56.318 -2.371 RESID 76 (M): CB 29.487 29.487 34.462 -4.974 RESID 76 (M): H 7.883 7.883 7.473 0.410 RESID 77 (K): N 120.334 120.334 120.619 -0.285 RESID 77 (K): HA 3.941 3.941 4.074 -0.133 RESID 77 (K): CA 56.526 56.526 58.714 -2.188 RESID 77 (K): CB 27.425 27.425 32.405 -4.980 RESID 77 (K): H 7.658 7.658 8.071 -0.413 RESID 78 (D): N 121.733 121.733 116.625 5.108 RESID 78 (D): HA 4.194 4.194 4.742 -0.548 RESID 78 (D): CA 52.516 52.516 55.284 -2.768 RESID 78 (D): CB 40.028 40.028 41.805 -1.777 RESID 78 (D): H 8.212 8.212 8.170 0.042 RESID 79 (T): N 114.651 114.651 117.700 -3.049 RESID 79 (T): HA 4.170 4.170 4.207 -0.037 RESID 79 (T): CA 59.391 59.391 62.815 -3.424 RESID 79 (T): CB 67.067 67.067 69.092 -2.025 RESID 79 (T): H 8.048 8.048 7.462 0.586 RESID 80 (D): N 122.484 122.484 128.019 -5.535 RESID 80 (D): HA 4.363 4.363 4.491 -0.128 RESID 80 (D): CA 50.850 50.850 55.563 -4.713 RESID 80 (D): CB 36.705 36.705 41.882 -5.177 RESID 80 (D): H 8.432 8.432 8.336 0.096 RESID 81 (S): N 117.135 117.135 116.064 1.071 RESID 81 (S): HA 4.267 4.267 4.572 -0.305 RESID 81 (S): CA 56.870 56.870 60.483 -3.613 RESID 81 (S): CB 60.884 60.884 63.489 -2.605 RESID 81 (S): H 8.403 8.403 8.572 -0.169 RESID 82 (E): N 121.723 121.723 120.500 1.223 RESID 82 (E): HA 3.883 3.883 4.343 -0.460 RESID 82 (E): CA 56.707 56.707 58.634 -1.927 RESID 82 (E): CB 29.831 29.831 29.345 0.486 RESID 82 (E): H 8.443 8.443 8.286 0.157 RESID 83 (E): N 119.259 119.259 118.278 0.981 RESID 83 (E): HA 3.883 3.883 4.151 -0.268 RESID 83 (E): CA 56.606 56.606 58.592 -1.986 RESID 83 (E): CB 29.364 29.364 29.268 0.096 RESID 83 (E): H 8.118 8.118 8.630 -0.512 RESID 84 (E): N 118.060 118.060 118.043 0.017 RESID 84 (E): HA 3.871 3.871 4.355 -0.484 RESID 84 (E): CA 56.606 56.606 58.590 -1.984 RESID 84 (E): CB 25.817 25.817 29.524 -3.707 RESID 84 (E): H 8.212 8.212 7.601 0.611 RESID 85 (I): N 120.736 120.736 118.184 2.552 RESID 85 (I): HA 3.678 3.678 4.106 -0.428 RESID 85 (I): CA 62.484 62.484 64.124 -1.640 RESID 85 (I): CB 35.445 35.445 38.716 -3.271 RESID 85 (I): H 7.964 7.964 7.408 0.556 RESID 86 (R): N 121.452 121.452 120.597 0.855 RESID 86 (R): HA 3.989 3.989 4.312 -0.323 RESID 86 (R): CA 56.985 56.985 58.979 -1.994 RESID 86 (R): CB 26.856 26.856 29.032 -2.176 RESID 86 (R): H 8.351 8.351 8.215 0.136 RESID 87 (E): N 118.288 118.288 120.575 -2.287 RESID 87 (E): HA 3.861 3.861 4.306 -0.445 RESID 87 (E): CA 56.606 56.606 58.367 -1.761 RESID 87 (E): CB 25.817 25.817 29.106 -3.289 RESID 87 (E): H 8.238 8.238 8.098 0.140 RESID 88 (A): N 120.408 120.408 121.845 -1.437 RESID 88 (A): HA 4.013 4.013 4.180 -0.167 RESID 88 (A): CA 52.263 52.263 54.625 -2.362 RESID 88 (A): CB 15.080 15.080 18.306 -3.226 RESID 88 (A): H 7.960 7.960 8.495 -0.535 RESID 89 (F): N 118.123 118.123 116.274 1.849 RESID 89 (F): HA 3.058 3.058 4.287 -1.229 RESID 89 (F): CA 59.703 59.703 59.246 0.457 RESID 89 (F): CB 36.774 36.774 39.529 -2.756 RESID 89 (F): H 8.498 8.498 7.575 0.923 RESID 90 (R): N 116.002 116.002 118.568 -2.566 RESID 90 (R): HA 3.892 3.892 3.742 0.150 RESID 90 (R): CA 56.168 56.168 57.871 -1.704 RESID 90 (R): CB 27.654 27.654 30.648 -2.994 RESID 90 (R): H 7.860 7.860 7.528 0.332 RESID 91 (V): N 118.008 118.008 119.217 -1.209 RESID 91 (V): HA 3.243 3.243 3.713 -0.470 RESID 91 (V): CA 63.357 63.357 65.897 -2.540 RESID 91 (V): CB 28.444 28.444 32.451 -4.007 RESID 91 (V): H 7.300 7.300 7.824 -0.524 RESID 92 (F): N 113.024 113.024 115.294 -2.270 RESID 92 (F): HA 3.967 3.967 4.337 -0.370 RESID 92 (F): CA 57.558 57.558 59.435 -1.877 RESID 92 (F): CB 38.838 38.838 40.961 -2.123 RESID 92 (F): H 6.805 6.805 7.902 -1.097 RESID 93 (D): N 116.393 116.393 119.950 -3.557 RESID 93 (D): HA 4.496 4.496 4.570 -0.074 RESID 93 (D): CA 49.525 49.525 55.219 -5.694 RESID 93 (D): CB 35.788 35.788 40.495 -4.707 RESID 93 (D): H 8.018 8.018 7.574 0.444 RESID 94 (K): N 125.158 125.158 125.228 -0.070 RESID 94 (K): HA 3.892 3.892 4.185 -0.293 RESID 94 (K): CA 56.183 56.183 57.648 -1.465 RESID 94 (K): CB 29.945 29.945 32.800 -2.855 RESID 94 (K): H 7.721 7.721 8.745 -1.024 RESID 95 (D): N 113.893 113.893 118.264 -4.371 RESID 95 (D): HA 4.415 4.415 4.478 -0.063 RESID 95 (D): CA 50.683 50.683 54.754 -4.071 RESID 95 (D): CB 36.774 36.774 41.133 -4.359 RESID 95 (D): H 8.156 8.156 8.522 -0.366 RESID 96 (G): N 108.799 108.799 107.496 1.303 RESID 96 (G): CA 44.344 44.344 46.251 -1.907 RESID 96 (G): H 7.717 7.717 8.492 -0.775 RESID 97 (N): N 119.381 119.381 118.407 0.974 RESID 97 (N): HA 4.500 4.500 4.799 -0.299 RESID 97 (N): CA 49.916 49.916 53.062 -3.146 RESID 97 (N): CB 35.183 35.183 39.168 -3.985 RESID 97 (N): H 8.312 8.312 8.318 -0.006 RESID 98 (G): N 112.330 112.330 107.490 4.840 RESID 98 (G): CA 42.434 42.434 45.477 -3.043 RESID 98 (G): H 10.555 10.555 8.057 2.498 RESID 99 (Y): N 116.075 116.075 119.715 -3.640 RESID 99 (Y): HA 4.871 4.871 4.774 0.097 RESID 99 (Y): CA 53.582 53.582 56.037 -2.455 RESID 99 (Y): CB 39.981 39.981 39.261 0.720 RESID 99 (Y): H 7.650 7.650 7.629 0.021 RESID 100 (I): N 126.834 126.834 126.410 0.424 RESID 100 (I): HA 4.493 4.493 4.399 0.094 RESID 100 (I): CA 58.616 58.616 61.434 -2.818 RESID 100 (I): CB 35.903 35.903 36.586 -0.683 RESID 100 (I): H 10.037 10.037 8.610 1.427 RESID 101 (S): N 123.486 123.486 123.422 0.064 RESID 101 (S): HA 4.738 4.738 4.604 0.134 RESID 101 (S): CA 52.897 52.897 57.602 -4.705 RESID 101 (S): CB 64.134 64.134 64.728 -0.594 RESID 101 (S): H 8.904 8.904 9.254 -0.350 RESID 102 (A): N 122.796 122.796 122.440 0.356 RESID 102 (A): HA 3.747 3.747 4.119 -0.372 RESID 102 (A): CA 53.093 53.093 54.532 -1.439 RESID 102 (A): CB 15.114 15.114 18.353 -3.239 RESID 102 (A): H 9.246 9.246 8.867 0.379 RESID 103 (A): N 118.362 118.362 119.421 -1.059 RESID 103 (A): HA 3.861 3.861 4.226 -0.365 RESID 103 (A): CA 52.409 52.409 53.936 -1.527 RESID 103 (A): CB 15.456 15.456 19.317 -3.861 RESID 103 (A): H 8.214 8.214 7.732 0.482 RESID 104 (E): N 120.187 120.187 119.952 0.235 RESID 104 (E): HA 3.904 3.904 4.160 -0.256 RESID 104 (E): CA 56.563 56.563 58.881 -2.318 RESID 104 (E): CB 26.400 26.400 29.968 -3.568 RESID 104 (E): H 7.864 7.864 7.780 0.084 RESID 105 (L): N 121.050 121.050 119.202 1.848 RESID 105 (L): HA 3.892 3.892 4.375 -0.483 RESID 105 (L): CA 55.732 55.732 58.265 -2.533 RESID 105 (L): CB 39.340 39.340 41.405 -2.065 RESID 105 (L): H 8.341 8.341 8.411 -0.070 RESID 106 (R): N 118.494 118.494 120.377 -1.883 RESID 106 (R): HA 3.904 3.904 4.113 -0.209 RESID 106 (R): CA 55.724 55.724 58.641 -2.917 RESID 106 (R): CB 29.945 29.945 29.414 0.531 RESID 106 (R): H 8.852 8.852 7.751 1.101 RESID 107 (H): N 118.921 118.921 119.442 -0.521 RESID 107 (H): HA 3.876 3.876 4.422 -0.546 RESID 107 (H): CA 56.807 56.807 59.268 -2.461 RESID 107 (H): CB 27.198 27.198 30.284 -3.086 RESID 107 (H): H 8.045 8.045 8.516 -0.471 RESID 108 (V): N 118.991 118.991 120.472 -1.481 RESID 108 (V): HA 3.385 3.385 3.501 -0.116 RESID 108 (V): CA 64.285 64.285 66.362 -2.078 RESID 108 (V): CB 28.908 28.908 30.981 -2.073 RESID 108 (V): H 7.766 7.766 8.468 -0.702 RESID 109 (M): N 115.789 115.789 119.175 -3.386 RESID 109 (M): HA 4.139 4.139 3.984 0.155 RESID 109 (M): CA 54.461 54.461 59.945 -5.484 RESID 109 (M): CB 29.706 29.706 32.458 -2.752 RESID 109 (M): H 8.333 8.333 8.482 -0.149 RESID 110 (T): N 116.700 116.700 113.056 3.644 RESID 110 (T): HA 3.935 3.935 4.097 -0.162 RESID 110 (T): CA 63.845 63.845 65.031 -1.186 RESID 110 (T): CB 66.072 66.072 68.337 -2.265 RESID 110 (T): H 8.603 8.603 8.369 0.234 RESID 111 (N): N 123.354 123.354 119.284 4.070 RESID 111 (N): HA 4.242 4.242 4.499 -0.257 RESID 111 (N): CA 53.093 53.093 55.301 -2.208 RESID 111 (N): CB 35.292 35.292 38.745 -3.453 RESID 111 (N): H 7.991 7.991 7.400 0.591 RESID 112 (L): N 118.291 118.291 117.622 0.669 RESID 112 (L): HA 4.182 4.182 4.231 -0.049 RESID 112 (L): CA 52.653 52.653 56.115 -3.462 RESID 112 (L): CB 39.738 39.738 42.740 -3.002 RESID 112 (L): H 7.754 7.754 7.943 -0.189 RESID 113 (G): N 106.894 106.894 104.678 2.216 RESID 113 (G): CA 42.536 42.536 44.584 -2.047 RESID 113 (G): H 7.778 7.778 8.155 -0.377 RESID 114 (E): N 119.776 119.776 121.661 -1.885 RESID 114 (E): HA 4.267 4.267 4.517 -0.250 RESID 114 (E): CA 52.067 52.067 55.254 -3.187 RESID 114 (E): CB 26.616 26.616 32.311 -5.695 RESID 114 (E): H 7.957 7.957 8.472 -0.515 RESID 115 (K): N 124.429 124.429 121.162 3.267 RESID 115 (K): HA 4.255 4.255 4.518 -0.263 RESID 115 (K): CA 52.848 52.848 55.410 -2.562 RESID 115 (K): CB 30.518 30.518 33.646 -3.128 RESID 115 (K): H 8.591 8.591 8.412 0.179 RESID 116 (L): N 124.724 124.724 125.185 -0.461 RESID 116 (L): HA 4.690 4.690 4.831 -0.141 RESID 116 (L): CA 51.089 51.089 53.958 -2.869 RESID 116 (L): CB 42.588 42.588 44.637 -2.049 RESID 116 (L): H 8.066 8.066 8.476 -0.410 RESID 117 (T): N 113.912 113.912 117.795 -3.883 RESID 117 (T): HA 4.302 4.302 4.401 -0.099 RESID 117 (T): CA 57.834 57.834 61.911 -4.077 RESID 117 (T): CB 68.580 68.580 70.998 -2.418 RESID 117 (T): H 9.165 9.165 8.920 0.245 RESID 118 (D): N 120.787 120.787 120.106 0.681 RESID 118 (D): HA 4.061 4.061 4.459 -0.398 RESID 118 (D): CA 55.243 55.243 57.644 -2.401 RESID 118 (D): CB 37.002 37.002 40.946 -3.944 RESID 118 (D): H 8.860 8.860 8.773 0.087 RESID 119 (E): N 119.091 119.091 117.435 1.656 RESID 119 (E): HA 3.892 3.892 4.260 -0.368 RESID 119 (E): CA 57.149 57.149 57.620 -0.471 RESID 119 (E): CB 25.931 25.931 29.244 -3.313 RESID 119 (E): H 8.618 8.618 8.671 -0.053 RESID 120 (E): N 120.037 120.037 117.746 2.291 RESID 120 (E): HA 3.880 3.880 4.224 -0.344 RESID 120 (E): CA 56.319 56.319 57.688 -1.369 RESID 120 (E): CB 25.830 25.830 29.787 -3.957 RESID 120 (E): H 7.659 7.659 8.464 -0.805 RESID 121 (V): N 122.512 122.512 113.814 8.698 RESID 121 (V): HA 3.385 3.385 4.023 -0.638 RESID 121 (V): CA 64.090 64.090 63.783 0.307 RESID 121 (V): CB 28.680 28.680 32.320 -3.640 RESID 121 (V): H 7.887 7.887 7.329 0.558 RESID 122 (D): N 119.993 119.993 121.410 -1.417 RESID 122 (D): HA 4.157 4.157 4.507 -0.350 RESID 122 (D): CA 54.901 54.901 56.259 -1.358 RESID 122 (D): CB 37.572 37.572 39.834 -2.262 RESID 122 (D): H 7.973 7.973 8.317 -0.344 RESID 123 (E): N 119.521 119.521 114.490 5.031 RESID 123 (E): HA 3.880 3.880 4.504 -0.624 RESID 123 (E): CA 56.612 56.612 56.647 -0.035 RESID 123 (E): CB 26.172 26.172 31.259 -5.087 RESID 123 (E): H 7.903 7.903 8.185 -0.282 RESID 124 (M): N 118.961 118.961 117.888 1.073 RESID 124 (M): HA 3.892 3.892 4.521 -0.629 RESID 124 (M): CA 56.905 56.905 57.087 -0.182 RESID 124 (M): CB 29.250 29.250 33.466 -4.216 RESID 124 (M): H 7.496 7.496 8.068 -0.572 RESID 125 (I): N 117.801 117.801 119.627 -1.826 RESID 125 (I): HA 3.409 3.409 3.892 -0.483 RESID 125 (I): CA 60.131 60.131 64.169 -4.038 RESID 125 (I): CB 33.240 33.240 38.082 -4.842 RESID 125 (I): H 7.762 7.762 8.044 -0.282 RESID 126 (R): N 117.729 117.729 118.350 -0.621 RESID 126 (R): HA 3.883 3.883 4.010 -0.127 RESID 126 (R): CA 56.673 56.673 59.462 -2.789 RESID 126 (R): CB 29.478 29.478 29.922 -0.444 RESID 126 (R): H 8.055 8.055 8.642 -0.587 RESID 127 (E): N 117.539 117.539 116.042 1.497 RESID 127 (E): HA 3.861 3.861 4.165 -0.304 RESID 127 (E): CA 56.319 56.319 58.180 -1.861 RESID 127 (E): CB 26.286 26.286 29.368 -3.082 RESID 127 (E): H 7.700 7.700 8.268 -0.568 RESID 128 (A): N 116.677 116.677 119.644 -2.967 RESID 128 (A): HA 4.500 4.500 4.365 0.135 RESID 128 (A): CA 48.205 48.205 51.869 -3.664 RESID 128 (A): CB 19.633 19.633 20.537 -0.904 RESID 128 (A): H 7.223 7.223 7.287 -0.064 RESID 129 (D): N 118.030 118.030 118.944 -0.914 RESID 129 (D): HA 4.460 4.460 4.747 -0.287 RESID 129 (D): CA 51.485 51.485 56.203 -4.718 RESID 129 (D): CB 38.195 38.195 41.084 -2.889 RESID 129 (D): H 7.895 7.895 8.235 -0.340 RESID 130 (I): N 127.693 127.693 126.132 1.561 RESID 130 (I): HA 3.797 3.797 3.984 -0.187 RESID 130 (I): CA 60.522 60.522 63.425 -2.903 RESID 130 (I): CB 36.090 36.090 38.736 -2.646 RESID 130 (I): H 8.148 8.148 9.051 -0.903 RESID 131 (D): N 116.409 116.409 119.952 -3.543 RESID 131 (D): HA 4.376 4.376 4.621 -0.245 RESID 131 (D): CA 51.187 51.187 54.669 -3.482 RESID 131 (D): CB 37.468 37.468 42.094 -4.626 RESID 131 (D): H 8.288 8.288 8.125 0.163 RESID 132 (G): N 108.363 108.363 109.108 -0.745 RESID 132 (G): CA 44.638 44.638 45.250 -0.612 RESID 132 (G): H 7.630 7.630 8.642 -1.012 RESID 133 (D): N 120.183 120.183 120.644 -0.461 RESID 133 (D): HA 4.329 4.329 4.579 -0.250 RESID 133 (D): CA 50.942 50.942 54.613 -3.671 RESID 133 (D): CB 37.458 37.458 41.962 -4.504 RESID 133 (D): H 8.298 8.298 8.490 -0.192 RESID 134 (G): N 112.149 112.149 107.557 4.592 RESID 134 (G): CA 43.122 43.122 44.959 -1.837 RESID 134 (G): H 10.079 10.079 7.986 2.093 RESID 135 (Q): N 115.069 115.069 117.903 -2.834 RESID 135 (Q): HA 4.844 4.844 4.585 0.259 RESID 135 (Q): CA 50.454 50.454 54.626 -4.172 RESID 135 (Q): CB 30.614 30.614 32.308 -1.694 RESID 135 (Q): H 7.922 7.922 7.693 0.229 RESID 136 (V): N 125.107 125.107 126.388 -1.281 RESID 136 (V): HA 5.096 5.096 4.878 0.218 RESID 136 (V): CA 58.713 58.713 61.488 -2.775 RESID 136 (V): CB 31.416 31.416 33.116 -1.700 RESID 136 (V): H 9.046 9.046 8.855 0.191 RESID 137 (N): N 128.858 128.858 125.184 3.674 RESID 137 (N): HA 5.226 5.226 4.976 0.250 RESID 137 (N): CA 48.352 48.352 52.929 -4.577 RESID 137 (N): CB 35.640 35.640 40.117 -4.477 RESID 137 (N): H 9.458 9.458 9.252 0.206 RESID 138 (Y): N 118.481 118.481 119.786 -1.305 RESID 138 (Y): HA 3.603 3.603 4.311 -0.708 RESID 138 (Y): CA 59.669 59.669 62.799 -3.130 RESID 138 (Y): CB 37.572 37.572 38.055 -0.483 RESID 138 (Y): H 8.235 8.235 9.187 -0.952 RESID 139 (E): N 118.474 118.474 118.851 -0.377 RESID 139 (E): HA 3.868 3.868 4.156 -0.288 RESID 139 (E): CA 57.540 57.540 59.426 -1.886 RESID 139 (E): CB 26.274 26.274 28.946 -2.672 RESID 139 (E): H 8.067 8.067 9.057 -0.990 RESID 140 (E): N 119.279 119.279 119.137 0.142 RESID 140 (E): HA 3.880 3.880 4.230 -0.350 RESID 140 (E): CA 56.025 56.025 58.562 -2.537 RESID 140 (E): CB 26.274 26.274 29.791 -3.517 RESID 140 (E): H 8.742 8.742 8.563 0.179 RESID 141 (F): N 124.141 124.141 119.913 4.228 RESID 141 (F): HA 3.602 3.602 4.171 -0.569 RESID 141 (F): CA 59.447 59.447 60.575 -1.128 RESID 141 (F): CB 37.686 37.686 39.179 -1.494 RESID 141 (F): H 8.593 8.593 7.864 0.729 RESID 142 (V): N 118.383 118.383 117.872 0.511 RESID 142 (V): HA 2.986 2.986 3.772 -0.786 RESID 142 (V): CA 64.432 64.432 65.611 -1.179 RESID 142 (V): CB 28.908 28.908 32.117 -3.209 RESID 142 (V): H 8.776 8.776 8.009 0.767 RESID 143 (Q): N 119.891 119.891 120.158 -0.267 RESID 143 (Q): HA 3.671 3.671 4.088 -0.417 RESID 143 (Q): CA 56.514 56.514 58.386 -1.871 RESID 143 (Q): CB 25.246 25.246 28.565 -3.319 RESID 143 (Q): H 7.787 7.787 7.881 -0.094 RESID 144 (M): N 118.429 118.429 116.505 1.924 RESID 144 (M): HA 3.892 3.892 4.310 -0.418 RESID 144 (M): CA 55.683 55.683 55.834 -0.151 RESID 144 (M): CB 28.110 28.110 31.454 -3.344 RESID 144 (M): H 7.450 7.450 7.610 -0.160 RESID 145 (M): N 114.145 114.145 115.752 -1.607 RESID 145 (M): HA 3.905 3.905 4.525 -0.620 RESID 145 (M): CA 53.630 53.630 57.037 -3.407 RESID 145 (M): CB 29.592 29.592 32.388 -2.796 RESID 145 (M): H 7.724 7.724 7.869 -0.145 RESID 146 (T): N 108.482 108.482 112.714 -4.232 RESID 146 (T): HA 4.170 4.170 4.397 -0.227 RESID 146 (T): CA 59.251 59.251 61.766 -2.515 RESID 146 (T): CB 67.896 67.896 69.328 -1.432 RESID 146 (T): H 7.700 7.700 7.430 0.270 RESID 147 (A): N 126.469 126.469 125.076 1.393 RESID 147 (A): HA 4.095 4.095 3.960 0.135 RESID 147 (A): CA 50.307 50.307 54.157 -3.850 RESID 147 (A): CB 16.336 16.336 18.818 -2.482 RESID 147 (A): H 7.291 7.291 8.784 -1.493 N HA C CA CB H RESID 4 (L): -0.254 -0.237 ----- -3.066 -1.029 -0.190 RESID 5 (T): 2.964 -0.281 ----- -0.828 -3.002 1.010 RESID 6 (E): 0.277 -0.066 ----- -2.591 -2.767 0.102 RESID 7 (E): 1.070 -0.071 ----- -2.060 -2.513 0.264 RESID 8 (Q): 0.711 -0.195 ----- -1.570 -1.915 0.048 RESID 9 (I): -2.211 -0.046 ----- -1.980 -2.565 0.929 RESID 10 (A): -0.580 -0.279 ----- -1.961 -3.660 -0.382 RESID 11 (E): 4.262 -1.084 ----- -0.351 -4.240 -0.098 RESID 12 (F): -0.168 0.054 ----- -3.096 -4.844 -0.292 RESID 13 (K): 0.955 0.098 ----- -1.605 -2.437 0.850 RESID 14 (E): -0.456 -0.236 ----- -2.197 -2.799 -0.185 RESID 15 (A): -1.511 -0.021 ----- -2.087 -2.250 -1.062 RESID 16 (F): 0.823 -0.458 ----- 0.420 -2.674 0.893 RESID 17 (S): -3.836 -0.049 ----- -1.543 -2.644 0.640 RESID 18 (L): 0.405 -0.441 ----- -1.819 -3.552 -0.918 RESID 19 (F): 1.963 -0.602 ----- -0.905 -7.675 -0.205 RESID 20 (D): 0.754 0.131 ----- -2.794 -2.036 -0.707 RESID 21 (K): 0.631 -0.373 ----- -1.948 -2.804 -0.129 RESID 22 (D): -2.398 -0.136 ----- -3.872 -4.033 0.511 RESID 23 (G): 3.456 ----- ----- -1.545 ----- -0.109 RESID 24 (D): 0.498 -0.393 ----- -2.695 -3.533 0.565 RESID 25 (G): 2.882 ----- ----- -3.915 ----- 1.263 RESID 26 (T): -6.012 0.382 ----- -3.819 -1.011 -0.588 RESID 27 (I): -7.286 -1.029 ----- -0.139 -5.386 -0.838 RESID 28 (T): -5.141 0.404 ----- -4.844 -1.221 -0.428 RESID 29 (T): -3.962 -0.064 ----- -1.627 -2.929 -0.046 RESID 30 (K): -2.341 -0.071 ----- -2.865 -2.636 -1.055 RESID 31 (E): 2.447 -0.207 ----- 0.719 -3.677 -0.274 RESID 32 (L): -1.996 0.128 ----- -2.468 -2.382 -0.481 RESID 33 (G): 0.700 ----- ----- -2.026 ----- 0.623 RESID 34 (T): -0.193 -0.207 ----- -2.174 -2.760 0.052 RESID 35 (V): 1.078 -0.464 ----- -1.384 -2.135 0.464 RESID 36 (M): -0.188 -0.424 ----- -2.131 -6.945 0.371 RESID 37 (R): 0.108 -0.753 ----- -2.533 -3.061 0.111 RESID 38 (S): 1.557 -0.113 ----- -1.819 4.510 -0.212 RESID 39 (L): 0.841 0.030 ----- -3.819 -1.919 -0.213 RESID 40 (G): 0.028 ----- ----- -1.801 ----- -0.132 RESID 41 (Q): -3.141 -0.052 ----- -2.816 0.940 -0.024 RESID 42 (N): -5.006 -0.031 ----- -1.676 -2.339 -0.162 RESID 44 (T): -1.423 -0.232 ----- -3.793 -2.367 0.439 RESID 45 (E): -2.740 -0.340 ----- -2.301 -3.091 -0.138 RESID 46 (A): -1.079 -0.536 ----- -1.997 -3.263 0.243 RESID 47 (E): 0.265 -0.204 ----- -2.020 -3.024 -0.842 RESID 48 (L): 0.477 -0.266 ----- -2.341 -2.162 0.511 RESID 49 (Q): 0.547 -0.363 ----- -1.077 -2.228 0.313 RESID 50 (D): -2.463 -0.300 ----- -2.396 -3.505 0.142 RESID 51 (M): 0.805 -0.539 ----- -0.588 -3.203 -0.692 RESID 52 (I): -0.653 -0.487 ----- -0.652 -2.404 0.609 RESID 53 (N): 2.137 -0.270 ----- -2.438 -3.675 0.657 RESID 54 (E): -1.191 -0.265 ----- -1.937 -3.945 -0.189 RESID 55 (V): -5.432 0.198 ----- -4.804 -1.936 -0.696 RESID 56 (D): 1.805 -0.112 ----- -3.112 -2.590 0.437 RESID 57 (A): 4.046 -0.259 ----- -1.143 -3.738 -0.017 RESID 58 (D): -5.362 -0.206 ----- -3.621 -4.378 0.234 RESID 59 (G): 2.181 ----- ----- -0.922 ----- -0.386 RESID 60 (N): 1.814 -0.176 ----- -1.071 -0.609 0.797 RESID 61 (G): 0.237 ----- ----- -2.875 ----- 1.703 RESID 62 (T): -2.297 -0.426 ----- -1.433 -4.813 0.058 RESID 63 (I): -3.864 -0.542 ----- 1.712 -5.043 -0.223 RESID 64 (D): -4.254 -0.421 ----- -4.225 -5.117 -0.409 RESID 65 (F): 0.872 -1.170 ----- -3.195 -2.684 0.267 RESID 67 (E): 2.797 -0.395 ----- -0.142 -2.878 -0.403 RESID 68 (F): 1.026 -0.465 ----- -2.089 -2.997 0.749 RESID 69 (L): -0.389 -0.735 ----- -3.165 -3.439 0.500 RESID 70 (T): -0.213 -0.286 ----- -2.819 -2.904 -0.539 RESID 71 (M): 2.141 -0.334 ----- -1.143 -1.619 0.485 RESID 72 (M): 0.437 -0.389 ----- -3.753 -3.580 0.545 RESID 73 (A): -1.061 -0.244 ----- -2.355 -3.724 -0.058 RESID 74 (R): 0.969 -0.257 ----- -1.995 -1.831 -0.509 RESID 75 (K): -0.700 -0.230 ----- -2.814 -6.453 -0.032 RESID 76 (M): 3.890 -0.506 ----- -2.371 -4.974 0.410 RESID 77 (K): -0.285 -0.133 ----- -2.188 -4.980 -0.413 RESID 78 (D): 5.108 -0.548 ----- -2.768 -1.777 0.042 RESID 79 (T): -3.049 -0.037 ----- -3.424 -2.025 0.586 RESID 80 (D): -5.535 -0.128 ----- -4.713 -5.177 0.096 RESID 81 (S): 1.071 -0.305 ----- -3.613 -2.605 -0.169 RESID 82 (E): 1.223 -0.460 ----- -1.927 0.486 0.157 RESID 83 (E): 0.981 -0.268 ----- -1.986 0.096 -0.512 RESID 84 (E): 0.017 -0.484 ----- -1.984 -3.707 0.611 RESID 85 (I): 2.552 -0.428 ----- -1.640 -3.271 0.556 RESID 86 (R): 0.855 -0.323 ----- -1.994 -2.176 0.136 RESID 87 (E): -2.287 -0.445 ----- -1.761 -3.289 0.140 RESID 88 (A): -1.437 -0.167 ----- -2.362 -3.226 -0.535 RESID 89 (F): 1.849 -1.229 ----- 0.457 -2.756 0.923 RESID 90 (R): -2.566 0.150 ----- -1.704 -2.994 0.332 RESID 91 (V): -1.209 -0.470 ----- -2.540 -4.007 -0.524 RESID 92 (F): -2.270 -0.370 ----- -1.877 -2.123 -1.097 RESID 93 (D): -3.557 -0.074 ----- -5.694 -4.707 0.444 RESID 94 (K): -0.070 -0.293 ----- -1.465 -2.855 -1.024 RESID 95 (D): -4.371 -0.063 ----- -4.071 -4.359 -0.366 RESID 96 (G): 1.303 ----- ----- -1.907 ----- -0.775 RESID 97 (N): 0.974 -0.299 ----- -3.146 -3.985 -0.006 RESID 98 (G): 4.840 ----- ----- -3.043 ----- 2.498 RESID 99 (Y): -3.640 0.097 ----- -2.455 0.720 0.021 RESID 100 (I): 0.424 0.094 ----- -2.818 -0.683 1.427 RESID 101 (S): 0.064 0.134 ----- -4.705 -0.594 -0.350 RESID 102 (A): 0.356 -0.372 ----- -1.439 -3.239 0.379 RESID 103 (A): -1.059 -0.365 ----- -1.527 -3.861 0.482 RESID 104 (E): 0.235 -0.256 ----- -2.318 -3.568 0.084 RESID 105 (L): 1.848 -0.483 ----- -2.533 -2.065 -0.070 RESID 106 (R): -1.883 -0.209 ----- -2.917 0.531 1.101 RESID 107 (H): -0.521 -0.546 ----- -2.461 -3.086 -0.471 RESID 108 (V): -1.481 -0.116 ----- -2.078 -2.073 -0.702 RESID 109 (M): -3.386 0.155 ----- -5.484 -2.752 -0.149 RESID 110 (T): 3.644 -0.162 ----- -1.186 -2.265 0.234 RESID 111 (N): 4.070 -0.257 ----- -2.208 -3.453 0.591 RESID 112 (L): 0.669 -0.049 ----- -3.462 -3.002 -0.189 RESID 113 (G): 2.216 ----- ----- -2.047 ----- -0.377 RESID 114 (E): -1.885 -0.250 ----- -3.187 -5.695 -0.515 RESID 115 (K): 3.267 -0.263 ----- -2.562 -3.128 0.179 RESID 116 (L): -0.461 -0.141 ----- -2.869 -2.049 -0.410 RESID 117 (T): -3.883 -0.099 ----- -4.077 -2.418 0.245 RESID 118 (D): 0.681 -0.398 ----- -2.401 -3.944 0.087 RESID 119 (E): 1.656 -0.368 ----- -0.471 -3.313 -0.053 RESID 120 (E): 2.291 -0.344 ----- -1.369 -3.957 -0.805 RESID 121 (V): 8.698 -0.638 ----- 0.307 -3.640 0.558 RESID 122 (D): -1.417 -0.350 ----- -1.358 -2.262 -0.344 RESID 123 (E): 5.031 -0.624 ----- -0.035 -5.087 -0.282 RESID 124 (M): 1.073 -0.629 ----- -0.182 -4.216 -0.572 RESID 125 (I): -1.826 -0.483 ----- -4.038 -4.842 -0.282 RESID 126 (R): -0.621 -0.127 ----- -2.789 -0.444 -0.587 RESID 127 (E): 1.497 -0.304 ----- -1.861 -3.082 -0.568 RESID 128 (A): -2.967 0.135 ----- -3.664 -0.904 -0.064 RESID 129 (D): -0.914 -0.287 ----- -4.718 -2.889 -0.340 RESID 130 (I): 1.561 -0.187 ----- -2.903 -2.646 -0.903 RESID 131 (D): -3.543 -0.245 ----- -3.482 -4.626 0.163 RESID 132 (G): -0.745 ----- ----- -0.612 ----- -1.012 RESID 133 (D): -0.461 -0.250 ----- -3.671 -4.504 -0.192 RESID 134 (G): 4.592 ----- ----- -1.837 ----- 2.093 RESID 135 (Q): -2.834 0.259 ----- -4.172 -1.694 0.229 RESID 136 (V): -1.281 0.218 ----- -2.775 -1.700 0.191 RESID 137 (N): 3.674 0.250 ----- -4.577 -4.477 0.206 RESID 138 (Y): -1.305 -0.708 ----- -3.130 -0.483 -0.952 RESID 139 (E): -0.377 -0.288 ----- -1.886 -2.672 -0.990 RESID 140 (E): 0.142 -0.350 ----- -2.537 -3.517 0.179 RESID 141 (F): 4.228 -0.569 ----- -1.128 -1.494 0.729 RESID 142 (V): 0.511 -0.786 ----- -1.179 -3.209 0.767 RESID 143 (Q): -0.267 -0.417 ----- -1.871 -3.319 -0.094 RESID 144 (M): 1.924 -0.418 ----- -0.151 -3.344 -0.160 RESID 145 (M): -1.607 -0.620 ----- -3.407 -2.796 -0.145 RESID 146 (T): -4.232 -0.227 ----- -2.515 -1.432 0.270 RESID 147 (A): 1.393 0.135 ----- -3.850 -2.482 -1.493 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 143 Average Difference: 0.144 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 154 Average Difference: 0.220 +/- 0.307 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: 2.615 ppm Count: 143 Average Difference: 2.289 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 3.283 ppm Count: 132 Average Difference: 2.887 +/- 1.569 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 143 Average Difference: -0.014 +/- 0.619 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 117.595 0.525 RESID 3 (Q): HA 4.688 4.688 4.742 -0.054 RESID 3 (Q): CA 53.500 53.500 54.742 -1.242 RESID 3 (Q): CB 29.475 29.475 32.458 -2.983 RESID 3 (Q): H 8.134 8.134 7.660 0.474 RESID 4 (L): N 121.407 121.407 120.239 1.168 RESID 4 (L): HA 4.460 4.460 4.725 -0.265 RESID 4 (L): CA 51.650 51.650 54.046 -2.396 RESID 4 (L): CB 40.715 40.715 43.088 -2.373 RESID 4 (L): H 8.202 8.202 9.109 -0.907 RESID 5 (T): N 112.733 112.733 109.503 3.230 RESID 5 (T): HA 4.265 4.265 4.532 -0.267 RESID 5 (T): CA 59.433 59.433 59.901 -0.468 RESID 5 (T): CB 67.475 67.475 71.433 -3.958 RESID 5 (T): H 8.691 8.691 7.780 0.911 RESID 6 (E): N 119.971 119.971 120.845 -0.874 RESID 6 (E): HA 3.854 3.854 3.923 -0.069 RESID 6 (E): CA 56.756 56.756 59.877 -3.121 RESID 6 (E): CB 26.508 26.508 29.123 -2.615 RESID 6 (E): H 8.953 8.953 8.940 0.013 RESID 7 (E): N 119.133 119.133 118.160 0.973 RESID 7 (E): HA 3.898 3.898 3.991 -0.093 RESID 7 (E): CA 56.756 56.756 59.191 -2.435 RESID 7 (E): CB 26.279 26.279 28.721 -2.442 RESID 7 (E): H 8.653 8.653 8.818 -0.165 RESID 8 (Q): N 120.207 120.207 118.030 2.177 RESID 8 (Q): HA 3.957 3.957 4.221 -0.264 RESID 8 (Q): CA 57.099 57.099 58.811 -1.712 RESID 8 (Q): CB 26.737 26.737 28.577 -1.840 RESID 8 (Q): H 7.645 7.645 8.283 -0.638 RESID 9 (I): N 118.171 118.171 120.951 -2.780 RESID 9 (I): HA 3.354 3.354 3.997 -0.643 RESID 9 (I): CA 62.714 62.714 64.566 -1.852 RESID 9 (I): CB 35.216 35.216 37.650 -2.434 RESID 9 (I): H 8.153 8.153 8.059 0.094 RESID 10 (A): N 120.124 120.124 120.862 -0.738 RESID 10 (A): HA 3.966 3.966 4.145 -0.179 RESID 10 (A): CA 52.746 52.746 54.784 -2.038 RESID 10 (A): CB 15.165 15.165 18.996 -3.831 RESID 10 (A): H 7.835 7.835 8.201 -0.366 RESID 11 (E): N 119.983 119.983 114.615 5.368 RESID 11 (E): HA 3.904 3.904 4.883 -0.979 RESID 11 (E): CA 56.560 56.560 56.519 0.042 RESID 11 (E): CB 27.425 27.425 31.931 -4.506 RESID 11 (E): H 7.706 7.706 7.816 -0.110 RESID 12 (F): N 119.907 119.907 121.299 -1.392 RESID 12 (F): HA 4.726 4.726 4.860 -0.134 RESID 12 (F): CA 55.839 55.839 60.574 -4.735 RESID 12 (F): CB 33.955 33.955 39.185 -5.230 RESID 12 (F): H 8.728 8.728 8.990 -0.262 RESID 13 (K): N 121.208 121.208 119.511 1.697 RESID 13 (K): HA 3.904 3.904 3.607 0.297 RESID 13 (K): CA 57.290 57.290 58.418 -1.128 RESID 13 (K): CB 30.174 30.174 32.211 -2.037 RESID 13 (K): H 9.161 9.161 8.011 1.150 RESID 14 (E): N 120.226 120.226 120.861 -0.635 RESID 14 (E): HA 3.953 3.953 4.233 -0.280 RESID 14 (E): CA 56.460 56.460 58.650 -2.190 RESID 14 (E): CB 26.623 26.623 29.441 -2.818 RESID 14 (E): H 7.980 7.980 8.032 -0.052 RESID 15 (A): N 120.572 120.572 121.958 -1.386 RESID 15 (A): HA 4.170 4.170 4.121 0.049 RESID 15 (A): CA 52.750 52.750 54.810 -2.060 RESID 15 (A): CB 16.425 16.425 18.562 -2.137 RESID 15 (A): H 7.563 7.563 8.745 -1.182 RESID 16 (F): N 117.784 117.784 115.748 2.036 RESID 16 (F): HA 3.904 3.904 4.549 -0.645 RESID 16 (F): CA 59.540 59.540 60.299 -0.759 RESID 16 (F): CB 36.820 36.820 40.679 -3.859 RESID 16 (F): H 8.453 8.453 7.610 0.843 RESID 17 (S): N 110.774 110.774 115.715 -4.941 RESID 17 (S): HA 4.086 4.086 4.370 -0.284 RESID 17 (S): CA 58.560 58.560 61.241 -2.681 RESID 17 (S): CB 60.651 60.651 63.615 -2.964 RESID 17 (S): H 8.351 8.351 8.027 0.324 RESID 18 (L): N 120.947 120.947 121.271 -0.324 RESID 18 (L): HA 3.614 3.614 4.089 -0.475 RESID 18 (L): CA 55.839 55.839 58.078 -2.239 RESID 18 (L): CB 39.111 39.111 42.620 -3.509 RESID 18 (L): H 7.278 7.278 8.420 -1.142 RESID 19 (F): N 114.458 114.458 113.438 1.020 RESID 19 (F): HA 3.904 3.904 4.563 -0.659 RESID 19 (F): CA 56.870 56.870 57.710 -0.840 RESID 19 (F): CB 33.841 33.841 41.745 -7.904 RESID 19 (F): H 7.304 7.304 7.566 -0.262 RESID 20 (D): N 122.233 122.233 121.748 0.485 RESID 20 (D): HA 4.874 4.874 4.602 0.272 RESID 20 (D): CA 50.454 50.454 53.335 -2.881 RESID 20 (D): CB 37.622 37.622 38.832 -1.210 RESID 20 (D): H 7.233 7.233 7.993 -0.760 RESID 21 (K): N 123.433 123.433 119.469 3.964 RESID 21 (K): HA 3.771 3.771 4.216 -0.445 RESID 21 (K): CA 56.025 56.025 57.476 -1.451 RESID 21 (K): CB 29.601 29.601 32.454 -2.853 RESID 21 (K): H 8.007 8.007 7.819 0.188 RESID 22 (D): N 116.890 116.890 120.019 -3.129 RESID 22 (D): HA 4.400 4.400 4.537 -0.137 RESID 22 (D): CA 50.683 50.683 55.006 -4.323 RESID 22 (D): CB 37.049 37.049 41.177 -4.128 RESID 22 (D): H 8.641 8.641 8.317 0.324 RESID 23 (G): N 110.068 110.068 106.428 3.640 RESID 23 (G): CA 43.745 43.745 45.436 -1.691 RESID 23 (G): H 7.938 7.938 8.329 -0.391 RESID 24 (D): N 120.219 120.219 120.240 -0.021 RESID 24 (D): HA 4.367 4.367 4.726 -0.359 RESID 24 (D): CA 51.040 51.040 53.709 -2.669 RESID 24 (D): CB 37.438 37.438 41.200 -3.762 RESID 24 (D): H 8.723 8.723 8.199 0.524 RESID 25 (G): N 111.889 111.889 109.016 2.873 RESID 25 (G): CA 42.680 42.680 45.558 -2.878 RESID 25 (G): H 10.132 10.132 8.492 1.640 RESID 26 (T): N 109.844 109.844 117.361 -7.517 RESID 26 (T): HA 5.386 5.386 4.405 0.981 RESID 26 (T): CA 56.950 56.950 59.981 -3.031 RESID 26 (T): CB 70.234 70.234 71.913 -1.679 RESID 26 (T): H 7.507 7.507 7.698 -0.191 RESID 27 (I): N 110.289 110.289 117.341 -7.052 RESID 27 (I): HA 3.891 3.891 4.356 -0.465 RESID 27 (I): CA 58.360 58.360 60.779 -2.418 RESID 27 (I): CB 35.559 35.559 38.369 -2.810 RESID 27 (I): H 8.191 8.191 8.467 -0.276 RESID 28 (T): N 110.507 110.507 113.979 -3.472 RESID 28 (T): HA 4.895 4.895 4.279 0.616 RESID 28 (T): CA 57.787 57.787 62.130 -4.343 RESID 28 (T): CB 68.099 68.099 69.865 -1.766 RESID 28 (T): H 8.265 8.265 8.368 -0.103 RESID 29 (T): N 112.331 112.331 113.739 -1.408 RESID 29 (T): HA 3.941 3.941 4.122 -0.181 RESID 29 (T): CA 63.840 63.840 65.181 -1.341 RESID 29 (T): CB 65.807 65.807 69.004 -3.197 RESID 29 (T): H 8.225 8.225 8.586 -0.361 RESID 30 (K): N 118.985 118.985 120.114 -1.129 RESID 30 (K): HA 3.965 3.965 4.021 -0.056 RESID 30 (K): CA 55.839 55.839 58.558 -2.719 RESID 30 (K): CB 29.372 29.372 32.170 -2.798 RESID 30 (K): H 7.559 7.559 8.539 -0.980 RESID 31 (E): N 117.233 117.233 114.476 2.757 RESID 31 (E): HA 3.965 3.965 4.094 -0.129 RESID 31 (E): CA 57.140 57.140 56.103 1.037 RESID 31 (E): CB 26.393 26.393 29.700 -3.307 RESID 31 (E): H 7.431 7.431 7.890 -0.459 RESID 32 (L): N 120.701 120.701 122.620 -1.919 RESID 32 (L): HA 3.880 3.880 3.785 0.095 RESID 32 (L): CA 55.520 55.520 58.066 -2.546 RESID 32 (L): CB 39.226 39.226 41.657 -2.432 RESID 32 (L): H 7.270 7.270 7.616 -0.346 RESID 33 (G): N 105.217 105.217 104.296 0.921 RESID 33 (G): CA 45.642 45.642 47.680 -2.038 RESID 33 (G): H 8.737 8.737 8.314 0.423 RESID 34 (T): N 118.196 118.196 118.376 -0.180 RESID 34 (T): HA 3.916 3.916 4.049 -0.133 RESID 34 (T): CA 63.859 63.859 66.422 -2.563 RESID 34 (T): CB 65.807 65.807 68.344 -2.537 RESID 34 (T): H 7.446 7.446 7.391 0.055 RESID 35 (V): N 122.546 122.546 121.063 1.483 RESID 35 (V): HA 3.373 3.373 3.941 -0.568 RESID 35 (V): CA 64.088 64.088 64.437 -0.349 RESID 35 (V): CB 28.799 28.799 30.215 -1.416 RESID 35 (V): H 7.889 7.889 7.447 0.442 RESID 36 (M): N 118.307 118.307 118.074 0.233 RESID 36 (M): HA 3.880 3.880 4.065 -0.185 RESID 36 (M): CA 56.870 56.870 59.319 -2.449 RESID 36 (M): CB 26.279 26.279 32.710 -6.431 RESID 36 (M): H 8.386 8.386 7.984 0.402 RESID 37 (R): N 119.233 119.233 119.068 0.165 RESID 37 (R): HA 3.904 3.904 4.500 -0.596 RESID 37 (R): CA 56.170 56.170 58.783 -2.613 RESID 37 (R): CB 27.310 27.310 30.329 -3.019 RESID 37 (R): H 8.451 8.451 8.282 0.169 RESID 38 (S): N 118.720 118.720 117.026 1.694 RESID 38 (S): HA 4.176 4.176 4.301 -0.125 RESID 38 (S): CA 59.250 59.250 61.263 -2.013 RESID 38 (S): CB 67.411 67.411 62.999 4.412 RESID 38 (S): H 8.040 8.040 8.260 -0.220 RESID 39 (L): N 120.896 120.896 119.424 1.472 RESID 39 (L): HA 4.460 4.460 4.471 -0.011 RESID 39 (L): CA 51.330 51.330 54.909 -3.579 RESID 39 (L): CB 40.257 40.257 42.257 -2.000 RESID 39 (L): H 7.263 7.263 7.361 -0.098 RESID 40 (G): N 106.917 106.917 106.919 -0.002 RESID 40 (G): CA 42.880 42.880 44.655 -1.775 RESID 40 (G): H 7.841 7.841 7.924 -0.083 RESID 41 (Q): N 117.171 117.171 119.908 -2.737 RESID 41 (Q): HA 4.243 4.243 4.317 -0.074 RESID 41 (Q): CA 52.631 52.631 55.305 -2.674 RESID 41 (Q): CB 30.747 30.747 29.834 0.913 RESID 41 (Q): H 7.687 7.687 7.623 0.064 RESID 42 (N): N 116.423 116.423 121.557 -5.134 RESID 42 (N): HA 5.016 5.016 5.039 -0.023 RESID 42 (N): CA 48.640 48.640 50.519 -1.879 RESID 42 (N): CB 36.591 36.591 39.071 -2.480 RESID 42 (N): H 8.601 8.601 8.800 -0.199 RESID 44 (T): N 113.033 113.033 114.115 -1.082 RESID 44 (T): HA 4.279 4.279 4.554 -0.275 RESID 44 (T): CA 57.640 57.640 61.366 -3.726 RESID 44 (T): CB 68.328 68.328 71.172 -2.844 RESID 44 (T): H 8.711 8.711 8.346 0.365 RESID 45 (E): N 120.233 120.233 121.985 -1.752 RESID 45 (E): HA 3.892 3.892 4.194 -0.302 RESID 45 (E): CA 56.756 56.756 58.652 -1.896 RESID 45 (E): CB 26.393 26.393 29.494 -3.100 RESID 45 (E): H 8.781 8.781 8.911 -0.130 RESID 46 (A): N 120.833 120.833 122.456 -1.623 RESID 46 (A): HA 3.868 3.868 4.411 -0.543 RESID 46 (A): CA 52.310 52.310 54.734 -2.424 RESID 46 (A): CB 15.394 15.394 18.504 -3.110 RESID 46 (A): H 8.251 8.251 8.143 0.108 RESID 47 (E): N 118.672 118.672 118.819 -0.147 RESID 47 (E): HA 3.965 3.965 4.170 -0.205 RESID 47 (E): CA 56.641 56.641 58.658 -2.017 RESID 47 (E): CB 26.623 26.623 29.302 -2.679 RESID 47 (E): H 7.668 7.668 8.581 -0.913 RESID 48 (L): N 119.645 119.645 119.618 0.027 RESID 48 (L): HA 3.892 3.892 4.140 -0.248 RESID 48 (L): CA 55.610 55.610 57.898 -2.288 RESID 48 (L): CB 39.340 39.340 41.507 -2.167 RESID 48 (L): H 8.244 8.244 7.717 0.527 RESID 49 (Q): N 117.446 117.446 117.301 0.145 RESID 49 (Q): HA 3.892 3.892 4.190 -0.298 RESID 49 (Q): CA 56.756 56.756 58.098 -1.342 RESID 49 (Q): CB 26.508 26.508 28.645 -2.137 RESID 49 (Q): H 7.980 7.980 7.723 0.257 RESID 50 (D): N 118.733 118.733 121.941 -3.208 RESID 50 (D): HA 4.267 4.267 4.495 -0.228 RESID 50 (D): CA 54.700 54.700 57.068 -2.368 RESID 50 (D): CB 37.622 37.622 40.922 -3.300 RESID 50 (D): H 7.761 7.761 7.773 -0.012 RESID 51 (M): N 118.996 118.996 118.321 0.675 RESID 51 (M): HA 3.892 3.892 4.331 -0.439 RESID 51 (M): CA 56.560 56.560 59.240 -2.680 RESID 51 (M): CB 29.601 29.601 33.233 -3.632 RESID 51 (M): H 7.900 7.900 8.043 -0.143 RESID 52 (I): N 118.833 118.833 118.639 0.194 RESID 52 (I): HA 3.348 3.348 3.833 -0.485 RESID 52 (I): CA 62.484 62.484 62.331 0.153 RESID 52 (I): CB 35.330 35.330 36.883 -1.553 RESID 52 (I): H 8.261 8.261 7.747 0.514 RESID 53 (N): N 117.296 117.296 116.094 1.202 RESID 53 (N): HA 4.243 4.243 4.526 -0.283 RESID 53 (N): CA 53.090 53.090 55.813 -2.723 RESID 53 (N): CB 35.330 35.330 39.213 -3.883 RESID 53 (N): H 8.186 8.186 7.849 0.337 RESID 54 (E): N 117.133 117.133 118.464 -1.331 RESID 54 (E): HA 3.965 3.965 4.222 -0.257 RESID 54 (E): CA 56.412 56.412 58.334 -1.921 RESID 54 (E): CB 26.508 26.508 30.471 -3.963 RESID 54 (E): H 7.501 7.501 7.732 -0.231 RESID 55 (V): N 112.928 112.928 118.377 -5.449 RESID 55 (V): HA 4.194 4.194 4.016 0.178 RESID 55 (V): CA 59.505 59.505 64.028 -4.523 RESID 55 (V): CB 30.174 30.174 32.264 -2.091 RESID 55 (V): H 7.575 7.575 8.208 -0.633 RESID 56 (D): N 121.771 121.771 120.476 1.295 RESID 56 (D): HA 4.388 4.388 4.492 -0.104 RESID 56 (D): CA 50.990 50.990 54.062 -3.072 RESID 56 (D): CB 36.820 36.820 39.412 -2.592 RESID 56 (D): H 8.401 8.401 7.841 0.560 RESID 57 (A): N 124.771 124.771 120.953 3.818 RESID 57 (A): HA 4.001 4.001 4.259 -0.258 RESID 57 (A): CA 52.402 52.402 53.456 -1.054 RESID 57 (A): CB 15.280 15.280 19.015 -3.735 RESID 57 (A): H 8.097 8.097 8.104 -0.007 RESID 58 (D): N 114.518 114.518 119.795 -5.277 RESID 58 (D): HA 4.400 4.400 4.511 -0.111 RESID 58 (D): CA 50.798 50.798 54.682 -3.884 RESID 58 (D): CB 36.934 36.934 41.269 -4.335 RESID 58 (D): H 8.376 8.376 7.929 0.447 RESID 59 (G): N 108.798 108.798 107.335 1.463 RESID 59 (G): CA 44.490 44.490 45.281 -0.791 RESID 59 (G): H 7.827 7.827 8.281 -0.454 RESID 60 (N): N 119.696 119.696 118.089 1.607 RESID 60 (N): HA 4.688 4.688 4.858 -0.170 RESID 60 (N): CA 51.943 51.943 52.963 -1.020 RESID 60 (N): CB 38.424 38.424 39.256 -0.832 RESID 60 (N): H 9.253 9.253 8.513 0.740 RESID 61 (G): N 110.108 110.108 110.199 -0.091 RESID 61 (G): CA 42.870 42.870 45.545 -2.675 RESID 61 (G): H 10.004 10.004 8.421 1.583 RESID 62 (T): N 110.533 110.533 112.833 -2.300 RESID 62 (T): HA 4.629 4.629 4.662 -0.033 RESID 62 (T): CA 59.162 59.162 61.043 -1.881 RESID 62 (T): CB 67.526 67.526 72.110 -4.584 RESID 62 (T): H 7.481 7.481 7.430 0.051 RESID 63 (I): N 118.533 118.533 122.775 -4.242 RESID 63 (I): HA 3.783 3.783 4.444 -0.661 RESID 63 (I): CA 60.537 60.537 58.897 1.640 RESID 63 (I): CB 36.018 36.018 38.754 -2.736 RESID 63 (I): H 8.820 8.820 8.674 0.146 RESID 64 (D): N 122.928 122.928 126.685 -3.757 RESID 64 (D): HA 4.327 4.327 4.623 -0.296 RESID 64 (D): CA 51.027 51.027 56.488 -5.461 RESID 64 (D): CB 37.278 37.278 41.715 -4.437 RESID 64 (D): H 8.380 8.380 8.546 -0.166 RESID 65 (F): N 118.559 118.559 117.994 0.565 RESID 65 (F): HA 3.880 3.880 3.894 -0.014 RESID 65 (F): CA 56.870 56.870 60.787 -3.917 RESID 65 (F): CB 33.497 33.497 36.217 -2.720 RESID 65 (F): H 8.559 8.559 8.799 -0.240 RESID 67 (E): N 117.546 117.546 115.334 2.212 RESID 67 (E): HA 3.904 3.904 4.208 -0.304 RESID 67 (E): CA 56.870 56.870 57.692 -0.822 RESID 67 (E): CB 26.623 26.623 29.934 -3.311 RESID 67 (E): H 7.995 7.995 8.293 -0.298 RESID 68 (F): N 122.032 122.032 117.470 4.562 RESID 68 (F): HA 3.904 3.904 4.508 -0.604 RESID 68 (F): CA 59.047 59.047 58.328 0.719 RESID 68 (F): CB 36.934 36.934 38.224 -1.290 RESID 68 (F): H 8.377 8.377 7.171 1.206 RESID 69 (L): N 118.488 118.488 121.106 -2.618 RESID 69 (L): HA 3.179 3.179 4.247 -1.068 RESID 69 (L): CA 55.158 55.158 57.861 -2.703 RESID 69 (L): CB 38.195 38.195 41.344 -3.149 RESID 69 (L): H 8.393 8.393 7.366 1.027 RESID 70 (T): N 115.208 115.208 115.308 -0.100 RESID 70 (T): HA 3.638 3.638 3.889 -0.251 RESID 70 (T): CA 63.630 63.630 66.953 -3.323 RESID 70 (T): CB 65.578 65.578 68.347 -2.769 RESID 70 (T): H 7.658 7.658 8.129 -0.471 RESID 71 (M): N 121.221 121.221 118.660 2.561 RESID 71 (M): HA 3.892 3.892 4.432 -0.540 RESID 71 (M): CA 56.303 56.303 58.515 -2.212 RESID 71 (M): CB 29.831 29.831 32.289 -2.458 RESID 71 (M): H 7.653 7.653 7.478 0.175 RESID 72 (M): N 117.459 117.459 117.548 -0.089 RESID 72 (M): HA 3.892 3.892 4.442 -0.550 RESID 72 (M): CA 53.777 53.777 57.300 -3.523 RESID 72 (M): CB 29.029 29.029 32.954 -3.925 RESID 72 (M): H 7.956 7.956 7.481 0.475 RESID 73 (A): N 120.856 120.856 121.587 -0.731 RESID 73 (A): HA 3.868 3.868 4.267 -0.399 RESID 73 (A): CA 52.402 52.402 54.424 -2.022 RESID 73 (A): CB 15.280 15.280 19.286 -4.006 RESID 73 (A): H 8.230 8.230 8.346 -0.116 RESID 74 (R): N 116.530 116.530 115.733 0.797 RESID 74 (R): HA 3.892 3.892 4.432 -0.540 RESID 74 (R): CA 56.297 56.297 58.161 -1.864 RESID 74 (R): CB 27.997 27.997 29.870 -1.873 RESID 74 (R): H 7.409 7.409 7.813 -0.404 RESID 75 (K): N 118.008 118.008 120.001 -1.993 RESID 75 (K): HA 3.965 3.965 4.221 -0.256 RESID 75 (K): CA 55.495 55.495 58.065 -2.570 RESID 75 (K): CB 26.279 26.279 31.848 -5.569 RESID 75 (K): H 7.657 7.657 7.745 -0.088 RESID 76 (M): N 117.646 117.646 112.092 5.554 RESID 76 (M): HA 4.146 4.146 4.738 -0.592 RESID 76 (M): CA 53.947 53.947 57.073 -3.126 RESID 76 (M): CB 29.487 29.487 34.816 -5.329 RESID 76 (M): H 7.883 7.883 7.442 0.441 RESID 77 (K): N 120.334 120.334 118.501 1.833 RESID 77 (K): HA 3.941 3.941 4.220 -0.279 RESID 77 (K): CA 56.526 56.526 58.337 -1.811 RESID 77 (K): CB 27.425 27.425 32.932 -5.508 RESID 77 (K): H 7.658 7.658 7.925 -0.267 RESID 78 (D): N 121.733 121.733 117.387 4.346 RESID 78 (D): HA 4.194 4.194 4.751 -0.557 RESID 78 (D): CA 52.516 52.516 55.923 -3.408 RESID 78 (D): CB 40.028 40.028 41.424 -1.396 RESID 78 (D): H 8.212 8.212 7.682 0.530 RESID 79 (T): N 114.651 114.651 114.733 -0.082 RESID 79 (T): HA 4.170 4.170 4.204 -0.034 RESID 79 (T): CA 59.391 59.391 63.277 -3.886 RESID 79 (T): CB 67.067 67.067 68.556 -1.489 RESID 79 (T): H 8.048 8.048 8.209 -0.161 RESID 80 (D): N 122.484 122.484 118.939 3.545 RESID 80 (D): HA 4.363 4.363 4.392 -0.029 RESID 80 (D): CA 50.850 50.850 55.554 -4.704 RESID 80 (D): CB 36.705 36.705 41.588 -4.883 RESID 80 (D): H 8.432 8.432 7.973 0.459 RESID 81 (S): N 117.135 117.135 116.773 0.362 RESID 81 (S): HA 4.267 4.267 4.344 -0.077 RESID 81 (S): CA 56.870 56.870 60.454 -3.584 RESID 81 (S): CB 60.884 60.884 63.502 -2.618 RESID 81 (S): H 8.403 8.403 8.752 -0.349 RESID 82 (E): N 121.723 121.723 121.348 0.375 RESID 82 (E): HA 3.883 3.883 4.195 -0.312 RESID 82 (E): CA 56.707 56.707 58.695 -1.988 RESID 82 (E): CB 29.831 29.831 29.508 0.323 RESID 82 (E): H 8.443 8.443 8.197 0.246 RESID 83 (E): N 119.259 119.259 118.665 0.594 RESID 83 (E): HA 3.883 3.883 4.135 -0.252 RESID 83 (E): CA 56.606 56.606 58.234 -1.628 RESID 83 (E): CB 29.364 29.364 28.888 0.476 RESID 83 (E): H 8.118 8.118 8.587 -0.469 RESID 84 (E): N 118.060 118.060 119.145 -1.085 RESID 84 (E): HA 3.871 3.871 4.583 -0.712 RESID 84 (E): CA 56.606 56.606 58.241 -1.635 RESID 84 (E): CB 25.817 25.817 29.655 -3.838 RESID 84 (E): H 8.212 8.212 7.811 0.401 RESID 85 (I): N 120.736 120.736 116.875 3.861 RESID 85 (I): HA 3.678 3.678 4.132 -0.454 RESID 85 (I): CA 62.484 62.484 64.251 -1.767 RESID 85 (I): CB 35.445 35.445 38.695 -3.250 RESID 85 (I): H 7.964 7.964 7.319 0.645 RESID 86 (R): N 121.452 121.452 120.676 0.776 RESID 86 (R): HA 3.989 3.989 4.081 -0.092 RESID 86 (R): CA 56.985 56.985 58.910 -1.925 RESID 86 (R): CB 26.856 26.856 29.150 -2.294 RESID 86 (R): H 8.351 8.351 8.166 0.185 RESID 87 (E): N 118.288 118.288 118.746 -0.458 RESID 87 (E): HA 3.861 3.861 4.302 -0.441 RESID 87 (E): CA 56.606 56.606 58.023 -1.417 RESID 87 (E): CB 25.817 25.817 29.580 -3.763 RESID 87 (E): H 8.238 8.238 8.186 0.052 RESID 88 (A): N 120.408 120.408 122.104 -1.696 RESID 88 (A): HA 4.013 4.013 4.311 -0.298 RESID 88 (A): CA 52.263 52.263 54.637 -2.374 RESID 88 (A): CB 15.080 15.080 18.410 -3.330 RESID 88 (A): H 7.960 7.960 8.068 -0.108 RESID 89 (F): N 118.123 118.123 117.421 0.702 RESID 89 (F): HA 3.058 3.058 4.289 -1.231 RESID 89 (F): CA 59.703 59.703 59.835 -0.132 RESID 89 (F): CB 36.774 36.774 38.755 -1.980 RESID 89 (F): H 8.498 8.498 7.607 0.891 RESID 90 (R): N 116.002 116.002 118.538 -2.536 RESID 90 (R): HA 3.892 3.892 4.230 -0.338 RESID 90 (R): CA 56.168 56.168 57.483 -1.315 RESID 90 (R): CB 27.654 27.654 29.963 -2.309 RESID 90 (R): H 7.860 7.860 7.781 0.079 RESID 91 (V): N 118.008 118.008 117.956 0.052 RESID 91 (V): HA 3.243 3.243 3.896 -0.653 RESID 91 (V): CA 63.357 63.357 65.603 -2.246 RESID 91 (V): CB 28.444 28.444 32.431 -3.987 RESID 91 (V): H 7.300 7.300 7.563 -0.263 RESID 92 (F): N 113.024 113.024 115.134 -2.110 RESID 92 (F): HA 3.967 3.967 4.377 -0.410 RESID 92 (F): CA 57.558 57.558 59.618 -2.060 RESID 92 (F): CB 38.838 38.838 40.728 -1.890 RESID 92 (F): H 6.805 6.805 7.951 -1.146 RESID 93 (D): N 116.393 116.393 119.811 -3.418 RESID 93 (D): HA 4.496 4.496 4.257 0.239 RESID 93 (D): CA 49.525 49.525 55.046 -5.521 RESID 93 (D): CB 35.788 35.788 40.170 -4.382 RESID 93 (D): H 8.018 8.018 7.876 0.142 RESID 94 (K): N 125.158 125.158 123.740 1.418 RESID 94 (K): HA 3.892 3.892 4.150 -0.258 RESID 94 (K): CA 56.183 56.183 58.205 -2.022 RESID 94 (K): CB 29.945 29.945 32.898 -2.954 RESID 94 (K): H 7.721 7.721 7.877 -0.156 RESID 95 (D): N 113.893 113.893 118.670 -4.777 RESID 95 (D): HA 4.415 4.415 4.471 -0.056 RESID 95 (D): CA 50.683 50.683 54.884 -4.201 RESID 95 (D): CB 36.774 36.774 40.442 -3.668 RESID 95 (D): H 8.156 8.156 8.285 -0.129 RESID 96 (G): N 108.799 108.799 107.263 1.536 RESID 96 (G): CA 44.344 44.344 46.116 -1.772 RESID 96 (G): H 7.717 7.717 8.335 -0.618 RESID 97 (N): N 119.381 119.381 118.411 0.970 RESID 97 (N): HA 4.500 4.500 4.789 -0.289 RESID 97 (N): CA 49.916 49.916 52.988 -3.072 RESID 97 (N): CB 35.183 35.183 39.343 -4.160 RESID 97 (N): H 8.312 8.312 8.218 0.094 RESID 98 (G): N 112.330 112.330 106.909 5.421 RESID 98 (G): CA 42.434 42.434 45.398 -2.964 RESID 98 (G): H 10.555 10.555 7.971 2.584 RESID 99 (Y): N 116.075 116.075 119.278 -3.203 RESID 99 (Y): HA 4.871 4.871 5.086 -0.215 RESID 99 (Y): CA 53.582 53.582 55.786 -2.204 RESID 99 (Y): CB 39.981 39.981 39.492 0.488 RESID 99 (Y): H 7.650 7.650 7.736 -0.086 RESID 100 (I): N 126.834 126.834 125.781 1.053 RESID 100 (I): HA 4.493 4.493 3.990 0.503 RESID 100 (I): CA 58.616 58.616 61.366 -2.750 RESID 100 (I): CB 35.903 35.903 36.730 -0.827 RESID 100 (I): H 10.037 10.037 8.694 1.343 RESID 101 (S): N 123.486 123.486 122.671 0.815 RESID 101 (S): HA 4.738 4.738 4.360 0.378 RESID 101 (S): CA 52.897 52.897 58.189 -5.292 RESID 101 (S): CB 64.134 64.134 65.031 -0.897 RESID 101 (S): H 8.904 8.904 7.853 1.051 RESID 102 (A): N 122.796 122.796 124.996 -2.200 RESID 102 (A): HA 3.747 3.747 4.013 -0.266 RESID 102 (A): CA 53.093 53.093 55.011 -1.918 RESID 102 (A): CB 15.114 15.114 18.449 -3.335 RESID 102 (A): H 9.246 9.246 8.298 0.948 RESID 103 (A): N 118.362 118.362 117.904 0.458 RESID 103 (A): HA 3.861 3.861 4.183 -0.322 RESID 103 (A): CA 52.409 52.409 53.703 -1.294 RESID 103 (A): CB 15.456 15.456 18.649 -3.193 RESID 103 (A): H 8.214 8.214 8.278 -0.064 RESID 104 (E): N 120.187 120.187 120.247 -0.060 RESID 104 (E): HA 3.904 3.904 4.197 -0.293 RESID 104 (E): CA 56.563 56.563 58.454 -1.891 RESID 104 (E): CB 26.400 26.400 29.568 -3.168 RESID 104 (E): H 7.864 7.864 7.870 -0.006 RESID 105 (L): N 121.050 121.050 120.345 0.705 RESID 105 (L): HA 3.892 3.892 4.238 -0.346 RESID 105 (L): CA 55.732 55.732 57.885 -2.153 RESID 105 (L): CB 39.340 39.340 42.210 -2.870 RESID 105 (L): H 8.341 8.341 8.521 -0.180 RESID 106 (R): N 118.494 118.494 119.611 -1.117 RESID 106 (R): HA 3.904 3.904 4.046 -0.142 RESID 106 (R): CA 55.724 55.724 58.821 -3.097 RESID 106 (R): CB 29.945 29.945 29.145 0.800 RESID 106 (R): H 8.852 8.852 7.745 1.107 RESID 107 (H): N 118.921 118.921 119.196 -0.275 RESID 107 (H): HA 3.876 3.876 4.445 -0.569 RESID 107 (H): CA 56.807 56.807 59.282 -2.475 RESID 107 (H): CB 27.198 27.198 30.052 -2.854 RESID 107 (H): H 8.045 8.045 8.486 -0.441 RESID 108 (V): N 118.991 118.991 121.061 -2.070 RESID 108 (V): HA 3.385 3.385 3.492 -0.107 RESID 108 (V): CA 64.285 64.285 66.419 -2.134 RESID 108 (V): CB 28.908 28.908 31.763 -2.855 RESID 108 (V): H 7.766 7.766 8.603 -0.837 RESID 109 (M): N 115.789 115.789 119.062 -3.273 RESID 109 (M): HA 4.139 4.139 4.190 -0.051 RESID 109 (M): CA 54.461 54.461 56.173 -1.712 RESID 109 (M): CB 29.706 29.706 30.916 -1.210 RESID 109 (M): H 8.333 8.333 8.577 -0.244 RESID 110 (T): N 116.700 116.700 114.371 2.329 RESID 110 (T): HA 3.935 3.935 4.207 -0.272 RESID 110 (T): CA 63.845 63.845 65.394 -1.549 RESID 110 (T): CB 66.072 66.072 68.356 -2.284 RESID 110 (T): H 8.603 8.603 8.236 0.367 RESID 111 (N): N 123.354 123.354 118.193 5.161 RESID 111 (N): HA 4.242 4.242 4.543 -0.301 RESID 111 (N): CA 53.093 53.093 55.395 -2.301 RESID 111 (N): CB 35.292 35.292 38.565 -3.273 RESID 111 (N): H 7.991 7.991 7.248 0.743 RESID 112 (L): N 118.291 118.291 116.927 1.364 RESID 112 (L): HA 4.182 4.182 4.118 0.064 RESID 112 (L): CA 52.653 52.653 55.935 -3.282 RESID 112 (L): CB 39.738 39.738 42.682 -2.944 RESID 112 (L): H 7.754 7.754 7.793 -0.039 RESID 113 (G): N 106.894 106.894 103.891 3.003 RESID 113 (G): CA 42.536 42.536 44.434 -1.899 RESID 113 (G): H 7.778 7.778 8.093 -0.315 RESID 114 (E): N 119.776 119.776 121.317 -1.541 RESID 114 (E): HA 4.267 4.267 4.485 -0.218 RESID 114 (E): CA 52.067 52.067 55.184 -3.117 RESID 114 (E): CB 26.616 26.616 32.238 -5.622 RESID 114 (E): H 7.957 7.957 8.416 -0.459 RESID 115 (K): N 124.429 124.429 121.287 3.142 RESID 115 (K): HA 4.255 4.255 4.483 -0.228 RESID 115 (K): CA 52.848 52.848 55.475 -2.627 RESID 115 (K): CB 30.518 30.518 33.572 -3.054 RESID 115 (K): H 8.591 8.591 8.393 0.198 RESID 116 (L): N 124.724 124.724 126.096 -1.372 RESID 116 (L): HA 4.690 4.690 4.878 -0.188 RESID 116 (L): CA 51.089 51.089 53.983 -2.894 RESID 116 (L): CB 42.588 42.588 44.480 -1.892 RESID 116 (L): H 8.066 8.066 8.501 -0.435 RESID 117 (T): N 113.912 113.912 118.979 -5.067 RESID 117 (T): HA 4.302 4.302 4.363 -0.061 RESID 117 (T): CA 57.834 57.834 61.213 -3.379 RESID 117 (T): CB 68.580 68.580 70.646 -2.066 RESID 117 (T): H 9.165 9.165 8.886 0.279 RESID 118 (D): N 120.787 120.787 120.352 0.435 RESID 118 (D): HA 4.061 4.061 4.447 -0.386 RESID 118 (D): CA 55.243 55.243 57.608 -2.365 RESID 118 (D): CB 37.002 37.002 40.916 -3.914 RESID 118 (D): H 8.860 8.860 8.759 0.101 RESID 119 (E): N 119.091 119.091 117.457 1.634 RESID 119 (E): HA 3.892 3.892 4.400 -0.508 RESID 119 (E): CA 57.149 57.149 57.371 -0.222 RESID 119 (E): CB 25.931 25.931 29.415 -3.484 RESID 119 (E): H 8.618 8.618 8.493 0.125 RESID 120 (E): N 120.037 120.037 117.465 2.572 RESID 120 (E): HA 3.880 3.880 4.221 -0.341 RESID 120 (E): CA 56.319 56.319 57.835 -1.516 RESID 120 (E): CB 25.830 25.830 29.726 -3.896 RESID 120 (E): H 7.659 7.659 8.417 -0.758 RESID 121 (V): N 122.512 122.512 115.679 6.833 RESID 121 (V): HA 3.385 3.385 3.992 -0.607 RESID 121 (V): CA 64.090 64.090 64.307 -0.217 RESID 121 (V): CB 28.680 28.680 31.816 -3.136 RESID 121 (V): H 7.887 7.887 7.347 0.540 RESID 122 (D): N 119.993 119.993 118.631 1.362 RESID 122 (D): HA 4.157 4.157 4.435 -0.278 RESID 122 (D): CA 54.901 54.901 56.467 -1.566 RESID 122 (D): CB 37.572 37.572 39.538 -1.966 RESID 122 (D): H 7.973 7.973 8.548 -0.575 RESID 123 (E): N 119.521 119.521 113.287 6.234 RESID 123 (E): HA 3.880 3.880 4.435 -0.555 RESID 123 (E): CA 56.612 56.612 56.786 -0.174 RESID 123 (E): CB 26.172 26.172 31.216 -5.044 RESID 123 (E): H 7.903 7.903 7.722 0.181 RESID 124 (M): N 118.961 118.961 118.985 -0.024 RESID 124 (M): HA 3.892 3.892 4.412 -0.520 RESID 124 (M): CA 56.905 56.905 56.954 -0.049 RESID 124 (M): CB 29.250 29.250 33.212 -3.962 RESID 124 (M): H 7.496 7.496 7.810 -0.314 RESID 125 (I): N 117.801 117.801 118.080 -0.279 RESID 125 (I): HA 3.409 3.409 3.884 -0.475 RESID 125 (I): CA 60.131 60.131 63.530 -3.399 RESID 125 (I): CB 33.240 33.240 39.052 -5.812 RESID 125 (I): H 7.762 7.762 8.287 -0.525 RESID 126 (R): N 117.729 117.729 117.735 -0.006 RESID 126 (R): HA 3.883 3.883 4.220 -0.337 RESID 126 (R): CA 56.673 56.673 59.023 -2.350 RESID 126 (R): CB 29.478 29.478 30.108 -0.629 RESID 126 (R): H 8.055 8.055 8.462 -0.407 RESID 127 (E): N 117.539 117.539 117.041 0.498 RESID 127 (E): HA 3.861 3.861 4.128 -0.267 RESID 127 (E): CA 56.319 56.319 58.392 -2.072 RESID 127 (E): CB 26.286 26.286 29.320 -3.034 RESID 127 (E): H 7.700 7.700 7.700 0.000 RESID 128 (A): N 116.677 116.677 119.355 -2.678 RESID 128 (A): HA 4.500 4.500 4.475 0.025 RESID 128 (A): CA 48.205 48.205 51.274 -3.069 RESID 128 (A): CB 19.633 19.633 21.020 -1.387 RESID 128 (A): H 7.223 7.223 7.681 -0.458 RESID 129 (D): N 118.030 118.030 119.398 -1.368 RESID 129 (D): HA 4.460 4.460 4.707 -0.247 RESID 129 (D): CA 51.485 51.485 54.990 -3.506 RESID 129 (D): CB 38.195 38.195 40.987 -2.792 RESID 129 (D): H 7.895 7.895 8.275 -0.380 RESID 130 (I): N 127.693 127.693 125.008 2.685 RESID 130 (I): HA 3.797 3.797 4.051 -0.254 RESID 130 (I): CA 60.522 60.522 61.828 -1.306 RESID 130 (I): CB 36.090 36.090 38.201 -2.111 RESID 130 (I): H 8.148 8.148 9.130 -0.982 RESID 131 (D): N 116.409 116.409 119.899 -3.490 RESID 131 (D): HA 4.376 4.376 4.632 -0.256 RESID 131 (D): CA 51.187 51.187 54.742 -3.554 RESID 131 (D): CB 37.468 37.468 42.113 -4.645 RESID 131 (D): H 8.288 8.288 8.114 0.174 RESID 132 (G): N 108.363 108.363 108.516 -0.153 RESID 132 (G): CA 44.638 44.638 45.410 -0.772 RESID 132 (G): H 7.630 7.630 8.693 -1.063 RESID 133 (D): N 120.183 120.183 120.288 -0.105 RESID 133 (D): HA 4.329 4.329 4.595 -0.266 RESID 133 (D): CA 50.942 50.942 54.193 -3.251 RESID 133 (D): CB 37.458 37.458 41.076 -3.618 RESID 133 (D): H 8.298 8.298 8.266 0.032 RESID 134 (G): N 112.149 112.149 107.091 5.058 RESID 134 (G): CA 43.122 43.122 45.114 -1.992 RESID 134 (G): H 10.079 10.079 8.158 1.921 RESID 135 (Q): N 115.069 115.069 116.711 -1.642 RESID 135 (Q): HA 4.844 4.844 4.651 0.193 RESID 135 (Q): CA 50.454 50.454 54.324 -3.870 RESID 135 (Q): CB 30.614 30.614 33.156 -2.542 RESID 135 (Q): H 7.922 7.922 7.693 0.229 RESID 136 (V): N 125.107 125.107 119.896 5.211 RESID 136 (V): HA 5.096 5.096 5.189 -0.093 RESID 136 (V): CA 58.713 58.713 60.218 -1.505 RESID 136 (V): CB 31.416 31.416 35.292 -3.876 RESID 136 (V): H 9.046 9.046 7.887 1.159 RESID 137 (N): N 128.858 128.858 125.066 3.792 RESID 137 (N): HA 5.226 5.226 5.404 -0.178 RESID 137 (N): CA 48.352 48.352 52.297 -3.945 RESID 137 (N): CB 35.640 35.640 40.401 -4.761 RESID 137 (N): H 9.458 9.458 8.618 0.840 RESID 138 (Y): N 118.481 118.481 120.981 -2.500 RESID 138 (Y): HA 3.603 3.603 4.446 -0.843 RESID 138 (Y): CA 59.669 59.669 63.543 -3.874 RESID 138 (Y): CB 37.572 37.572 37.932 -0.360 RESID 138 (Y): H 8.235 8.235 9.088 -0.853 RESID 139 (E): N 118.474 118.474 117.749 0.725 RESID 139 (E): HA 3.868 3.868 4.085 -0.217 RESID 139 (E): CA 57.540 57.540 59.960 -2.420 RESID 139 (E): CB 26.274 26.274 29.273 -2.998 RESID 139 (E): H 8.067 8.067 8.741 -0.674 RESID 140 (E): N 119.279 119.279 118.458 0.821 RESID 140 (E): HA 3.880 3.880 4.189 -0.309 RESID 140 (E): CA 56.025 56.025 58.588 -2.563 RESID 140 (E): CB 26.274 26.274 29.934 -3.660 RESID 140 (E): H 8.742 8.742 8.214 0.528 RESID 141 (F): N 124.141 124.141 120.544 3.597 RESID 141 (F): HA 3.602 3.602 4.255 -0.653 RESID 141 (F): CA 59.447 59.447 60.871 -1.424 RESID 141 (F): CB 37.686 37.686 39.487 -1.801 RESID 141 (F): H 8.593 8.593 8.045 0.548 RESID 142 (V): N 118.383 118.383 117.806 0.577 RESID 142 (V): HA 2.986 2.986 3.739 -0.753 RESID 142 (V): CA 64.432 64.432 65.601 -1.169 RESID 142 (V): CB 28.908 28.908 32.011 -3.103 RESID 142 (V): H 8.776 8.776 8.431 0.345 RESID 143 (Q): N 119.891 119.891 119.589 0.302 RESID 143 (Q): HA 3.671 3.671 4.012 -0.341 RESID 143 (Q): CA 56.514 56.514 58.788 -2.274 RESID 143 (Q): CB 25.246 25.246 28.531 -3.285 RESID 143 (Q): H 7.787 7.787 7.786 0.001 RESID 144 (M): N 118.429 118.429 119.308 -0.879 RESID 144 (M): HA 3.892 3.892 4.220 -0.328 RESID 144 (M): CA 55.683 55.683 57.863 -2.180 RESID 144 (M): CB 28.110 28.110 32.137 -4.027 RESID 144 (M): H 7.450 7.450 7.662 -0.212 RESID 145 (M): N 114.145 114.145 114.545 -0.400 RESID 145 (M): HA 3.905 3.905 4.525 -0.620 RESID 145 (M): CA 53.630 53.630 56.998 -3.368 RESID 145 (M): CB 29.592 29.592 32.435 -2.843 RESID 145 (M): H 7.724 7.724 7.682 0.042 RESID 146 (T): N 108.482 108.482 113.454 -4.972 RESID 146 (T): HA 4.170 4.170 4.383 -0.213 RESID 146 (T): CA 59.251 59.251 61.815 -2.564 RESID 146 (T): CB 67.896 67.896 69.684 -1.788 RESID 146 (T): H 7.700 7.700 7.546 0.154 RESID 147 (A): N 126.469 126.469 124.569 1.900 RESID 147 (A): HA 4.095 4.095 3.929 0.166 RESID 147 (A): CA 50.307 50.307 54.317 -4.010 RESID 147 (A): CB 16.336 16.336 18.821 -2.485 RESID 147 (A): H 7.291 7.291 8.818 -1.527 N HA C CA CB H RESID 4 (L): 1.168 -0.265 ----- -2.396 -2.373 -0.907 RESID 5 (T): 3.230 -0.267 ----- -0.468 -3.958 0.911 RESID 6 (E): -0.874 -0.069 ----- -3.121 -2.615 0.013 RESID 7 (E): 0.973 -0.093 ----- -2.435 -2.442 -0.165 RESID 8 (Q): 2.177 -0.264 ----- -1.712 -1.840 -0.638 RESID 9 (I): -2.780 -0.643 ----- -1.852 -2.434 0.094 RESID 10 (A): -0.738 -0.179 ----- -2.038 -3.831 -0.366 RESID 11 (E): 5.368 -0.979 ----- 0.042 -4.506 -0.110 RESID 12 (F): -1.392 -0.134 ----- -4.735 -5.230 -0.262 RESID 13 (K): 1.697 0.297 ----- -1.128 -2.037 1.150 RESID 14 (E): -0.635 -0.280 ----- -2.190 -2.818 -0.052 RESID 15 (A): -1.386 0.049 ----- -2.060 -2.137 -1.182 RESID 16 (F): 2.036 -0.645 ----- -0.759 -3.859 0.843 RESID 17 (S): -4.941 -0.284 ----- -2.681 -2.964 0.324 RESID 18 (L): -0.324 -0.475 ----- -2.239 -3.509 -1.142 RESID 19 (F): 1.020 -0.659 ----- -0.840 -7.904 -0.262 RESID 20 (D): 0.485 0.272 ----- -2.881 -1.210 -0.760 RESID 21 (K): 3.964 -0.445 ----- -1.451 -2.853 0.188 RESID 22 (D): -3.129 -0.137 ----- -4.323 -4.128 0.324 RESID 23 (G): 3.640 ----- ----- -1.691 ----- -0.391 RESID 24 (D): -0.021 -0.359 ----- -2.669 -3.762 0.524 RESID 25 (G): 2.873 ----- ----- -2.878 ----- 1.640 RESID 26 (T): -7.517 0.981 ----- -3.031 -1.679 -0.191 RESID 27 (I): -7.052 -0.465 ----- -2.418 -2.810 -0.276 RESID 28 (T): -3.472 0.616 ----- -4.343 -1.766 -0.103 RESID 29 (T): -1.408 -0.181 ----- -1.341 -3.197 -0.361 RESID 30 (K): -1.129 -0.056 ----- -2.719 -2.798 -0.980 RESID 31 (E): 2.757 -0.129 ----- 1.037 -3.307 -0.459 RESID 32 (L): -1.919 0.095 ----- -2.546 -2.432 -0.346 RESID 33 (G): 0.921 ----- ----- -2.038 ----- 0.423 RESID 34 (T): -0.180 -0.133 ----- -2.563 -2.537 0.055 RESID 35 (V): 1.483 -0.568 ----- -0.349 -1.416 0.442 RESID 36 (M): 0.233 -0.185 ----- -2.449 -6.431 0.402 RESID 37 (R): 0.165 -0.596 ----- -2.613 -3.019 0.169 RESID 38 (S): 1.694 -0.125 ----- -2.013 4.412 -0.220 RESID 39 (L): 1.472 -0.011 ----- -3.579 -2.000 -0.098 RESID 40 (G): -0.002 ----- ----- -1.775 ----- -0.083 RESID 41 (Q): -2.737 -0.074 ----- -2.674 0.913 0.064 RESID 42 (N): -5.134 -0.023 ----- -1.879 -2.480 -0.199 RESID 44 (T): -1.082 -0.275 ----- -3.726 -2.844 0.365 RESID 45 (E): -1.752 -0.302 ----- -1.896 -3.100 -0.130 RESID 46 (A): -1.623 -0.543 ----- -2.424 -3.110 0.108 RESID 47 (E): -0.147 -0.205 ----- -2.017 -2.679 -0.913 RESID 48 (L): 0.027 -0.248 ----- -2.288 -2.167 0.527 RESID 49 (Q): 0.145 -0.298 ----- -1.342 -2.137 0.257 RESID 50 (D): -3.208 -0.228 ----- -2.368 -3.300 -0.012 RESID 51 (M): 0.675 -0.439 ----- -2.680 -3.632 -0.143 RESID 52 (I): 0.194 -0.485 ----- 0.153 -1.553 0.514 RESID 53 (N): 1.202 -0.283 ----- -2.723 -3.883 0.337 RESID 54 (E): -1.331 -0.257 ----- -1.921 -3.963 -0.231 RESID 55 (V): -5.449 0.178 ----- -4.523 -2.091 -0.633 RESID 56 (D): 1.295 -0.104 ----- -3.072 -2.592 0.560 RESID 57 (A): 3.818 -0.258 ----- -1.054 -3.735 -0.007 RESID 58 (D): -5.277 -0.111 ----- -3.884 -4.335 0.447 RESID 59 (G): 1.463 ----- ----- -0.791 ----- -0.454 RESID 60 (N): 1.607 -0.170 ----- -1.020 -0.832 0.740 RESID 61 (G): -0.091 ----- ----- -2.675 ----- 1.583 RESID 62 (T): -2.300 -0.033 ----- -1.881 -4.584 0.051 RESID 63 (I): -4.242 -0.661 ----- 1.640 -2.736 0.146 RESID 64 (D): -3.757 -0.296 ----- -5.461 -4.437 -0.166 RESID 65 (F): 0.565 -0.014 ----- -3.917 -2.720 -0.240 RESID 67 (E): 2.212 -0.304 ----- -0.822 -3.311 -0.298 RESID 68 (F): 4.562 -0.604 ----- 0.719 -1.290 1.206 RESID 69 (L): -2.618 -1.068 ----- -2.703 -3.149 1.027 RESID 70 (T): -0.100 -0.251 ----- -3.323 -2.769 -0.471 RESID 71 (M): 2.561 -0.540 ----- -2.212 -2.458 0.175 RESID 72 (M): -0.089 -0.550 ----- -3.523 -3.925 0.475 RESID 73 (A): -0.731 -0.399 ----- -2.022 -4.006 -0.116 RESID 74 (R): 0.797 -0.540 ----- -1.864 -1.873 -0.404 RESID 75 (K): -1.993 -0.256 ----- -2.570 -5.569 -0.088 RESID 76 (M): 5.554 -0.592 ----- -3.126 -5.329 0.441 RESID 77 (K): 1.833 -0.279 ----- -1.811 -5.508 -0.267 RESID 78 (D): 4.346 -0.557 ----- -3.408 -1.396 0.530 RESID 79 (T): -0.082 -0.034 ----- -3.886 -1.489 -0.161 RESID 80 (D): 3.545 -0.029 ----- -4.704 -4.883 0.459 RESID 81 (S): 0.362 -0.077 ----- -3.584 -2.618 -0.349 RESID 82 (E): 0.375 -0.312 ----- -1.988 0.323 0.246 RESID 83 (E): 0.594 -0.252 ----- -1.628 0.476 -0.469 RESID 84 (E): -1.085 -0.712 ----- -1.635 -3.838 0.401 RESID 85 (I): 3.861 -0.454 ----- -1.767 -3.250 0.645 RESID 86 (R): 0.776 -0.092 ----- -1.925 -2.294 0.185 RESID 87 (E): -0.458 -0.441 ----- -1.417 -3.763 0.052 RESID 88 (A): -1.696 -0.298 ----- -2.374 -3.330 -0.108 RESID 89 (F): 0.702 -1.231 ----- -0.132 -1.980 0.891 RESID 90 (R): -2.536 -0.338 ----- -1.315 -2.309 0.079 RESID 91 (V): 0.052 -0.653 ----- -2.246 -3.987 -0.263 RESID 92 (F): -2.110 -0.410 ----- -2.060 -1.890 -1.146 RESID 93 (D): -3.418 0.239 ----- -5.521 -4.382 0.142 RESID 94 (K): 1.418 -0.258 ----- -2.022 -2.954 -0.156 RESID 95 (D): -4.777 -0.056 ----- -4.201 -3.668 -0.129 RESID 96 (G): 1.536 ----- ----- -1.772 ----- -0.618 RESID 97 (N): 0.970 -0.289 ----- -3.072 -4.160 0.094 RESID 98 (G): 5.421 ----- ----- -2.964 ----- 2.584 RESID 99 (Y): -3.203 -0.215 ----- -2.204 0.488 -0.086 RESID 100 (I): 1.053 0.503 ----- -2.750 -0.827 1.343 RESID 101 (S): 0.815 0.378 ----- -5.292 -0.897 1.051 RESID 102 (A): -2.200 -0.266 ----- -1.918 -3.335 0.948 RESID 103 (A): 0.458 -0.322 ----- -1.294 -3.193 -0.064 RESID 104 (E): -0.060 -0.293 ----- -1.891 -3.168 -0.006 RESID 105 (L): 0.705 -0.346 ----- -2.153 -2.870 -0.180 RESID 106 (R): -1.117 -0.142 ----- -3.097 0.800 1.107 RESID 107 (H): -0.275 -0.569 ----- -2.475 -2.854 -0.441 RESID 108 (V): -2.070 -0.107 ----- -2.134 -2.855 -0.837 RESID 109 (M): -3.273 -0.051 ----- -1.712 -1.210 -0.244 RESID 110 (T): 2.329 -0.272 ----- -1.549 -2.284 0.367 RESID 111 (N): 5.161 -0.301 ----- -2.301 -3.273 0.743 RESID 112 (L): 1.364 0.064 ----- -3.282 -2.944 -0.039 RESID 113 (G): 3.003 ----- ----- -1.899 ----- -0.315 RESID 114 (E): -1.541 -0.218 ----- -3.117 -5.622 -0.459 RESID 115 (K): 3.142 -0.228 ----- -2.627 -3.054 0.198 RESID 116 (L): -1.372 -0.188 ----- -2.894 -1.892 -0.435 RESID 117 (T): -5.067 -0.061 ----- -3.379 -2.066 0.279 RESID 118 (D): 0.435 -0.386 ----- -2.365 -3.914 0.101 RESID 119 (E): 1.634 -0.508 ----- -0.222 -3.484 0.125 RESID 120 (E): 2.572 -0.341 ----- -1.516 -3.896 -0.758 RESID 121 (V): 6.833 -0.607 ----- -0.217 -3.136 0.540 RESID 122 (D): 1.362 -0.278 ----- -1.566 -1.966 -0.575 RESID 123 (E): 6.234 -0.555 ----- -0.174 -5.044 0.181 RESID 124 (M): -0.024 -0.520 ----- -0.049 -3.962 -0.314 RESID 125 (I): -0.279 -0.475 ----- -3.399 -5.812 -0.525 RESID 126 (R): -0.006 -0.337 ----- -2.350 -0.629 -0.407 RESID 127 (E): 0.498 -0.267 ----- -2.072 -3.034 0.000 RESID 128 (A): -2.678 0.025 ----- -3.069 -1.387 -0.458 RESID 129 (D): -1.368 -0.247 ----- -3.506 -2.792 -0.380 RESID 130 (I): 2.685 -0.254 ----- -1.306 -2.111 -0.982 RESID 131 (D): -3.490 -0.256 ----- -3.554 -4.645 0.174 RESID 132 (G): -0.153 ----- ----- -0.772 ----- -1.063 RESID 133 (D): -0.105 -0.266 ----- -3.251 -3.618 0.032 RESID 134 (G): 5.058 ----- ----- -1.992 ----- 1.921 RESID 135 (Q): -1.642 0.193 ----- -3.870 -2.542 0.229 RESID 136 (V): 5.211 -0.093 ----- -1.505 -3.876 1.159 RESID 137 (N): 3.792 -0.178 ----- -3.945 -4.761 0.840 RESID 138 (Y): -2.500 -0.843 ----- -3.874 -0.360 -0.853 RESID 139 (E): 0.725 -0.217 ----- -2.420 -2.998 -0.674 RESID 140 (E): 0.821 -0.309 ----- -2.563 -3.660 0.528 RESID 141 (F): 3.597 -0.653 ----- -1.424 -1.801 0.548 RESID 142 (V): 0.577 -0.753 ----- -1.169 -3.103 0.345 RESID 143 (Q): 0.302 -0.341 ----- -2.274 -3.285 0.001 RESID 144 (M): -0.879 -0.328 ----- -2.180 -4.027 -0.212 RESID 145 (M): -0.400 -0.620 ----- -3.368 -2.843 0.042 RESID 146 (T): -4.972 -0.213 ----- -2.564 -1.788 0.154 RESID 147 (A): 1.900 0.166 ----- -4.010 -2.485 -1.527 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 143 Average Difference: -0.106 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 154 Average Difference: 0.213 +/- 0.321 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: 2.587 ppm Count: 143 Average Difference: 2.282 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 3.252 ppm Count: 132 Average Difference: 2.871 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 143 Average Difference: -0.048 +/- 0.624 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 122.898 -4.778 RESID 3 (Q): HA 4.688 4.688 4.560 0.128 RESID 3 (Q): CA 53.500 53.500 57.064 -3.564 RESID 3 (Q): CB 29.475 29.475 30.125 -0.649 RESID 3 (Q): H 8.134 8.134 9.403 -1.269 RESID 4 (L): N 121.407 121.407 117.371 4.036 RESID 4 (L): HA 4.460 4.460 4.669 -0.209 RESID 4 (L): CA 51.650 51.650 53.955 -2.305 RESID 4 (L): CB 40.715 40.715 41.911 -1.196 RESID 4 (L): H 8.202 8.202 7.974 0.228 RESID 5 (T): N 112.733 112.733 108.945 3.788 RESID 5 (T): HA 4.265 4.265 4.491 -0.226 RESID 5 (T): CA 59.433 59.433 60.517 -1.084 RESID 5 (T): CB 67.475 67.475 70.204 -2.729 RESID 5 (T): H 8.691 8.691 7.782 0.909 RESID 6 (E): N 119.971 119.971 119.947 0.024 RESID 6 (E): HA 3.854 3.854 3.844 0.010 RESID 6 (E): CA 56.756 56.756 59.702 -2.946 RESID 6 (E): CB 26.508 26.508 29.426 -2.918 RESID 6 (E): H 8.953 8.953 8.840 0.113 RESID 7 (E): N 119.133 119.133 118.067 1.066 RESID 7 (E): HA 3.898 3.898 3.935 -0.037 RESID 7 (E): CA 56.756 56.756 58.842 -2.086 RESID 7 (E): CB 26.279 26.279 28.750 -2.471 RESID 7 (E): H 8.653 8.653 8.406 0.247 RESID 8 (Q): N 120.207 120.207 119.196 1.011 RESID 8 (Q): HA 3.957 3.957 4.119 -0.162 RESID 8 (Q): CA 57.099 57.099 58.669 -1.570 RESID 8 (Q): CB 26.737 26.737 28.871 -2.134 RESID 8 (Q): H 7.645 7.645 7.496 0.149 RESID 9 (I): N 118.171 118.171 120.157 -1.986 RESID 9 (I): HA 3.354 3.354 3.322 0.032 RESID 9 (I): CA 62.714 62.714 63.164 -0.450 RESID 9 (I): CB 35.216 35.216 36.346 -1.130 RESID 9 (I): H 8.153 8.153 7.171 0.982 RESID 10 (A): N 120.124 120.124 120.383 -0.259 RESID 10 (A): HA 3.966 3.966 4.222 -0.256 RESID 10 (A): CA 52.746 52.746 54.872 -2.126 RESID 10 (A): CB 15.165 15.165 18.926 -3.761 RESID 10 (A): H 7.835 7.835 8.354 -0.519 RESID 11 (E): N 119.983 119.983 115.836 4.147 RESID 11 (E): HA 3.904 3.904 4.908 -1.004 RESID 11 (E): CA 56.560 56.560 56.943 -0.383 RESID 11 (E): CB 27.425 27.425 31.353 -3.928 RESID 11 (E): H 7.706 7.706 7.685 0.021 RESID 12 (F): N 119.907 119.907 120.237 -0.330 RESID 12 (F): HA 4.726 4.726 4.652 0.074 RESID 12 (F): CA 55.839 55.839 59.043 -3.204 RESID 12 (F): CB 33.955 33.955 38.756 -4.801 RESID 12 (F): H 8.728 8.728 9.227 -0.499 RESID 13 (K): N 121.208 121.208 120.310 0.898 RESID 13 (K): HA 3.904 3.904 3.796 0.108 RESID 13 (K): CA 57.290 57.290 58.966 -1.676 RESID 13 (K): CB 30.174 30.174 32.565 -2.391 RESID 13 (K): H 9.161 9.161 8.300 0.861 RESID 14 (E): N 120.226 120.226 120.658 -0.432 RESID 14 (E): HA 3.953 3.953 4.180 -0.227 RESID 14 (E): CA 56.460 56.460 58.641 -2.181 RESID 14 (E): CB 26.623 26.623 29.407 -2.784 RESID 14 (E): H 7.980 7.980 8.175 -0.195 RESID 15 (A): N 120.572 120.572 122.076 -1.504 RESID 15 (A): HA 4.170 4.170 4.202 -0.032 RESID 15 (A): CA 52.750 52.750 54.858 -2.108 RESID 15 (A): CB 16.425 16.425 18.667 -2.242 RESID 15 (A): H 7.563 7.563 8.664 -1.101 RESID 16 (F): N 117.784 117.784 116.199 1.585 RESID 16 (F): HA 3.904 3.904 4.458 -0.554 RESID 16 (F): CA 59.540 59.540 58.620 0.920 RESID 16 (F): CB 36.820 36.820 39.718 -2.898 RESID 16 (F): H 8.453 8.453 7.399 1.054 RESID 17 (S): N 110.774 110.774 116.008 -5.234 RESID 17 (S): HA 4.086 4.086 3.977 0.109 RESID 17 (S): CA 58.560 58.560 60.010 -1.450 RESID 17 (S): CB 60.651 60.651 62.870 -2.219 RESID 17 (S): H 8.351 8.351 7.863 0.488 RESID 18 (L): N 120.947 120.947 121.803 -0.856 RESID 18 (L): HA 3.614 3.614 4.016 -0.402 RESID 18 (L): CA 55.839 55.839 58.432 -2.593 RESID 18 (L): CB 39.111 39.111 42.548 -3.437 RESID 18 (L): H 7.278 7.278 8.408 -1.130 RESID 19 (F): N 114.458 114.458 113.576 0.882 RESID 19 (F): HA 3.904 3.904 4.486 -0.582 RESID 19 (F): CA 56.870 56.870 57.970 -1.100 RESID 19 (F): CB 33.841 33.841 41.631 -7.790 RESID 19 (F): H 7.304 7.304 7.507 -0.203 RESID 20 (D): N 122.233 122.233 122.314 -0.081 RESID 20 (D): HA 4.874 4.874 4.839 0.035 RESID 20 (D): CA 50.454 50.454 53.386 -2.932 RESID 20 (D): CB 37.622 37.622 39.304 -1.683 RESID 20 (D): H 7.233 7.233 7.986 -0.753 RESID 21 (K): N 123.433 123.433 122.320 1.113 RESID 21 (K): HA 3.771 3.771 4.002 -0.231 RESID 21 (K): CA 56.025 56.025 58.252 -2.227 RESID 21 (K): CB 29.601 29.601 32.451 -2.850 RESID 21 (K): H 8.007 8.007 7.851 0.156 RESID 22 (D): N 116.890 116.890 118.141 -1.251 RESID 22 (D): HA 4.400 4.400 4.511 -0.111 RESID 22 (D): CA 50.683 50.683 54.285 -3.602 RESID 22 (D): CB 37.049 37.049 40.295 -3.246 RESID 22 (D): H 8.641 8.641 8.306 0.335 RESID 23 (G): N 110.068 110.068 107.282 2.786 RESID 23 (G): CA 43.745 43.745 45.153 -1.408 RESID 23 (G): H 7.938 7.938 7.865 0.073 RESID 24 (D): N 120.219 120.219 119.899 0.320 RESID 24 (D): HA 4.367 4.367 4.881 -0.514 RESID 24 (D): CA 51.040 51.040 53.382 -2.342 RESID 24 (D): CB 37.438 37.438 40.847 -3.409 RESID 24 (D): H 8.723 8.723 8.257 0.466 RESID 25 (G): N 111.889 111.889 108.902 2.987 RESID 25 (G): CA 42.680 42.680 46.562 -3.881 RESID 25 (G): H 10.132 10.132 8.862 1.270 RESID 26 (T): N 109.844 109.844 115.850 -6.006 RESID 26 (T): HA 5.386 5.386 5.062 0.324 RESID 26 (T): CA 56.950 56.950 60.743 -3.793 RESID 26 (T): CB 70.234 70.234 71.229 -0.995 RESID 26 (T): H 7.507 7.507 8.073 -0.566 RESID 27 (I): N 110.289 110.289 117.239 -6.950 RESID 27 (I): HA 3.891 3.891 4.751 -0.860 RESID 27 (I): CA 58.360 58.360 58.782 -0.422 RESID 27 (I): CB 35.559 35.559 41.205 -5.646 RESID 27 (I): H 8.191 8.191 8.934 -0.743 RESID 28 (T): N 110.507 110.507 115.156 -4.649 RESID 28 (T): HA 4.895 4.895 4.454 0.441 RESID 28 (T): CA 57.787 57.787 62.328 -4.541 RESID 28 (T): CB 68.099 68.099 69.468 -1.369 RESID 28 (T): H 8.265 8.265 8.275 -0.010 RESID 29 (T): N 112.331 112.331 115.933 -3.602 RESID 29 (T): HA 3.941 3.941 3.977 -0.036 RESID 29 (T): CA 63.840 63.840 65.597 -1.757 RESID 29 (T): CB 65.807 65.807 68.832 -3.025 RESID 29 (T): H 8.225 8.225 8.147 0.078 RESID 30 (K): N 118.985 118.985 120.669 -1.684 RESID 30 (K): HA 3.965 3.965 4.028 -0.063 RESID 30 (K): CA 55.839 55.839 58.588 -2.749 RESID 30 (K): CB 29.372 29.372 32.078 -2.706 RESID 30 (K): H 7.559 7.559 8.645 -1.086 RESID 31 (E): N 117.233 117.233 114.400 2.833 RESID 31 (E): HA 3.965 3.965 4.185 -0.220 RESID 31 (E): CA 57.140 57.140 56.532 0.607 RESID 31 (E): CB 26.393 26.393 30.333 -3.940 RESID 31 (E): H 7.431 7.431 7.728 -0.297 RESID 32 (L): N 120.701 120.701 121.335 -0.634 RESID 32 (L): HA 3.880 3.880 3.814 0.066 RESID 32 (L): CA 55.520 55.520 58.038 -2.518 RESID 32 (L): CB 39.226 39.226 41.168 -1.942 RESID 32 (L): H 7.270 7.270 7.484 -0.214 RESID 33 (G): N 105.217 105.217 105.769 -0.552 RESID 33 (G): CA 45.642 45.642 47.533 -1.891 RESID 33 (G): H 8.737 8.737 8.166 0.571 RESID 34 (T): N 118.196 118.196 118.944 -0.748 RESID 34 (T): HA 3.916 3.916 4.045 -0.129 RESID 34 (T): CA 63.859 63.859 66.062 -2.203 RESID 34 (T): CB 65.807 65.807 68.748 -2.941 RESID 34 (T): H 7.446 7.446 7.337 0.109 RESID 35 (V): N 122.546 122.546 121.517 1.029 RESID 35 (V): HA 3.373 3.373 3.932 -0.559 RESID 35 (V): CA 64.088 64.088 65.948 -1.860 RESID 35 (V): CB 28.799 28.799 31.086 -2.287 RESID 35 (V): H 7.889 7.889 7.429 0.460 RESID 36 (M): N 118.307 118.307 117.636 0.671 RESID 36 (M): HA 3.880 3.880 4.249 -0.369 RESID 36 (M): CA 56.870 56.870 57.141 -0.271 RESID 36 (M): CB 26.279 26.279 32.330 -6.051 RESID 36 (M): H 8.386 8.386 8.011 0.375 RESID 37 (R): N 119.233 119.233 119.349 -0.116 RESID 37 (R): HA 3.904 3.904 4.416 -0.512 RESID 37 (R): CA 56.170 56.170 58.736 -2.566 RESID 37 (R): CB 27.310 27.310 30.333 -3.023 RESID 37 (R): H 8.451 8.451 8.354 0.097 RESID 38 (S): N 118.720 118.720 117.118 1.602 RESID 38 (S): HA 4.176 4.176 4.317 -0.141 RESID 38 (S): CA 59.250 59.250 61.205 -1.955 RESID 38 (S): CB 67.411 67.411 62.779 4.632 RESID 38 (S): H 8.040 8.040 8.378 -0.338 RESID 39 (L): N 120.896 120.896 119.511 1.385 RESID 39 (L): HA 4.460 4.460 4.439 0.021 RESID 39 (L): CA 51.330 51.330 55.137 -3.807 RESID 39 (L): CB 40.257 40.257 42.206 -1.949 RESID 39 (L): H 7.263 7.263 7.441 -0.178 RESID 40 (G): N 106.917 106.917 106.400 0.517 RESID 40 (G): CA 42.880 42.880 44.543 -1.663 RESID 40 (G): H 7.841 7.841 7.909 -0.068 RESID 41 (Q): N 117.171 117.171 120.225 -3.054 RESID 41 (Q): HA 4.243 4.243 4.305 -0.062 RESID 41 (Q): CA 52.631 52.631 55.612 -2.981 RESID 41 (Q): CB 30.747 30.747 29.631 1.116 RESID 41 (Q): H 7.687 7.687 7.794 -0.107 RESID 42 (N): N 116.423 116.423 122.377 -5.954 RESID 42 (N): HA 5.016 5.016 5.057 -0.041 RESID 42 (N): CA 48.640 48.640 50.630 -1.990 RESID 42 (N): CB 36.591 36.591 38.725 -2.135 RESID 42 (N): H 8.601 8.601 8.759 -0.158 RESID 44 (T): N 113.033 113.033 113.135 -0.102 RESID 44 (T): HA 4.279 4.279 4.516 -0.237 RESID 44 (T): CA 57.640 57.640 59.648 -2.008 RESID 44 (T): CB 68.328 68.328 70.113 -1.785 RESID 44 (T): H 8.711 8.711 8.321 0.390 RESID 45 (E): N 120.233 120.233 119.710 0.523 RESID 45 (E): HA 3.892 3.892 4.226 -0.334 RESID 45 (E): CA 56.756 56.756 58.524 -1.768 RESID 45 (E): CB 26.393 26.393 29.698 -3.305 RESID 45 (E): H 8.781 8.781 8.931 -0.150 RESID 46 (A): N 120.833 120.833 122.874 -2.041 RESID 46 (A): HA 3.868 3.868 4.172 -0.304 RESID 46 (A): CA 52.310 52.310 54.827 -2.517 RESID 46 (A): CB 15.394 15.394 18.404 -3.010 RESID 46 (A): H 8.251 8.251 7.591 0.660 RESID 47 (E): N 118.672 118.672 117.487 1.185 RESID 47 (E): HA 3.965 3.965 4.368 -0.403 RESID 47 (E): CA 56.641 56.641 58.180 -1.539 RESID 47 (E): CB 26.623 26.623 29.411 -2.788 RESID 47 (E): H 7.668 7.668 8.364 -0.696 RESID 48 (L): N 119.645 119.645 119.887 -0.242 RESID 48 (L): HA 3.892 3.892 4.190 -0.298 RESID 48 (L): CA 55.610 55.610 57.689 -2.079 RESID 48 (L): CB 39.340 39.340 41.383 -2.043 RESID 48 (L): H 8.244 8.244 7.588 0.656 RESID 49 (Q): N 117.446 117.446 117.454 -0.008 RESID 49 (Q): HA 3.892 3.892 4.275 -0.383 RESID 49 (Q): CA 56.756 56.756 58.208 -1.452 RESID 49 (Q): CB 26.508 26.508 28.931 -2.423 RESID 49 (Q): H 7.980 7.980 7.840 0.140 RESID 50 (D): N 118.733 118.733 120.447 -1.714 RESID 50 (D): HA 4.267 4.267 4.500 -0.233 RESID 50 (D): CA 54.700 54.700 56.769 -2.069 RESID 50 (D): CB 37.622 37.622 40.883 -3.260 RESID 50 (D): H 7.761 7.761 7.672 0.089 RESID 51 (M): N 118.996 118.996 118.371 0.625 RESID 51 (M): HA 3.892 3.892 4.346 -0.454 RESID 51 (M): CA 56.560 56.560 59.115 -2.555 RESID 51 (M): CB 29.601 29.601 33.532 -3.931 RESID 51 (M): H 7.900 7.900 8.246 -0.346 RESID 52 (I): N 118.833 118.833 119.625 -0.792 RESID 52 (I): HA 3.348 3.348 3.857 -0.509 RESID 52 (I): CA 62.484 62.484 62.499 -0.015 RESID 52 (I): CB 35.330 35.330 36.354 -1.024 RESID 52 (I): H 8.261 8.261 7.774 0.487 RESID 53 (N): N 117.296 117.296 118.249 -0.953 RESID 53 (N): HA 4.243 4.243 4.525 -0.282 RESID 53 (N): CA 53.090 53.090 55.945 -2.855 RESID 53 (N): CB 35.330 35.330 38.913 -3.583 RESID 53 (N): H 8.186 8.186 7.860 0.326 RESID 54 (E): N 117.133 117.133 117.614 -0.481 RESID 54 (E): HA 3.965 3.965 4.280 -0.315 RESID 54 (E): CA 56.412 56.412 58.114 -1.702 RESID 54 (E): CB 26.508 26.508 30.338 -3.830 RESID 54 (E): H 7.501 7.501 7.667 -0.166 RESID 55 (V): N 112.928 112.928 118.731 -5.803 RESID 55 (V): HA 4.194 4.194 3.996 0.198 RESID 55 (V): CA 59.505 59.505 64.394 -4.889 RESID 55 (V): CB 30.174 30.174 31.996 -1.822 RESID 55 (V): H 7.575 7.575 8.400 -0.825 RESID 56 (D): N 121.771 121.771 120.262 1.509 RESID 56 (D): HA 4.388 4.388 4.491 -0.103 RESID 56 (D): CA 50.990 50.990 54.557 -3.567 RESID 56 (D): CB 36.820 36.820 39.801 -2.981 RESID 56 (D): H 8.401 8.401 7.869 0.532 RESID 57 (A): N 124.771 124.771 120.825 3.946 RESID 57 (A): HA 4.001 4.001 4.286 -0.285 RESID 57 (A): CA 52.402 52.402 53.461 -1.059 RESID 57 (A): CB 15.280 15.280 19.344 -4.064 RESID 57 (A): H 8.097 8.097 7.981 0.116 RESID 58 (D): N 114.518 114.518 118.735 -4.217 RESID 58 (D): HA 4.400 4.400 4.690 -0.290 RESID 58 (D): CA 50.798 50.798 54.261 -3.463 RESID 58 (D): CB 36.934 36.934 42.318 -5.384 RESID 58 (D): H 8.376 8.376 7.717 0.659 RESID 59 (G): N 108.798 108.798 108.295 0.503 RESID 59 (G): CA 44.490 44.490 45.561 -1.071 RESID 59 (G): H 7.827 7.827 8.727 -0.900 RESID 60 (N): N 119.696 119.696 118.287 1.409 RESID 60 (N): HA 4.688 4.688 4.730 -0.042 RESID 60 (N): CA 51.943 51.943 53.172 -1.229 RESID 60 (N): CB 38.424 38.424 39.178 -0.754 RESID 60 (N): H 9.253 9.253 8.296 0.957 RESID 61 (G): N 110.108 110.108 109.069 1.039 RESID 61 (G): CA 42.870 42.870 45.714 -2.844 RESID 61 (G): H 10.004 10.004 8.747 1.257 RESID 62 (T): N 110.533 110.533 111.698 -1.165 RESID 62 (T): HA 4.629 4.629 4.951 -0.322 RESID 62 (T): CA 59.162 59.162 60.049 -0.887 RESID 62 (T): CB 67.526 67.526 73.042 -5.516 RESID 62 (T): H 7.481 7.481 7.363 0.118 RESID 63 (I): N 118.533 118.533 122.255 -3.722 RESID 63 (I): HA 3.783 3.783 4.345 -0.562 RESID 63 (I): CA 60.537 60.537 59.928 0.609 RESID 63 (I): CB 36.018 36.018 41.317 -5.299 RESID 63 (I): H 8.820 8.820 9.033 -0.213 RESID 64 (D): N 122.928 122.928 126.656 -3.728 RESID 64 (D): HA 4.327 4.327 4.809 -0.482 RESID 64 (D): CA 51.027 51.027 54.941 -3.914 RESID 64 (D): CB 37.278 37.278 42.663 -5.385 RESID 64 (D): H 8.380 8.380 8.696 -0.316 RESID 65 (F): N 118.559 118.559 117.473 1.086 RESID 65 (F): HA 3.880 3.880 5.059 -1.179 RESID 65 (F): CA 56.870 56.870 60.144 -3.274 RESID 65 (F): CB 33.497 33.497 36.221 -2.724 RESID 65 (F): H 8.559 8.559 8.275 0.284 RESID 67 (E): N 117.546 117.546 114.366 3.180 RESID 67 (E): HA 3.904 3.904 4.338 -0.434 RESID 67 (E): CA 56.870 56.870 57.087 -0.217 RESID 67 (E): CB 26.623 26.623 29.140 -2.517 RESID 67 (E): H 7.995 7.995 8.455 -0.460 RESID 68 (F): N 122.032 122.032 121.621 0.411 RESID 68 (F): HA 3.904 3.904 4.403 -0.499 RESID 68 (F): CA 59.047 59.047 61.160 -2.113 RESID 68 (F): CB 36.934 36.934 39.759 -2.825 RESID 68 (F): H 8.377 8.377 7.503 0.874 RESID 69 (L): N 118.488 118.488 118.721 -0.233 RESID 69 (L): HA 3.179 3.179 3.875 -0.696 RESID 69 (L): CA 55.158 55.158 58.733 -3.575 RESID 69 (L): CB 38.195 38.195 41.597 -3.402 RESID 69 (L): H 8.393 8.393 7.989 0.404 RESID 70 (T): N 115.208 115.208 114.853 0.355 RESID 70 (T): HA 3.638 3.638 3.929 -0.291 RESID 70 (T): CA 63.630 63.630 66.454 -2.824 RESID 70 (T): CB 65.578 65.578 68.281 -2.703 RESID 70 (T): H 7.658 7.658 8.236 -0.578 RESID 71 (M): N 121.221 121.221 119.956 1.265 RESID 71 (M): HA 3.892 3.892 4.141 -0.249 RESID 71 (M): CA 56.303 56.303 58.933 -2.630 RESID 71 (M): CB 29.831 29.831 32.079 -2.248 RESID 71 (M): H 7.653 7.653 7.113 0.540 RESID 72 (M): N 117.459 117.459 117.063 0.396 RESID 72 (M): HA 3.892 3.892 4.194 -0.302 RESID 72 (M): CA 53.777 53.777 57.723 -3.946 RESID 72 (M): CB 29.029 29.029 32.456 -3.427 RESID 72 (M): H 7.956 7.956 7.452 0.504 RESID 73 (A): N 120.856 120.856 121.783 -0.927 RESID 73 (A): HA 3.868 3.868 4.108 -0.240 RESID 73 (A): CA 52.402 52.402 54.798 -2.396 RESID 73 (A): CB 15.280 15.280 19.023 -3.743 RESID 73 (A): H 8.230 8.230 8.249 -0.019 RESID 74 (R): N 116.530 116.530 116.163 0.367 RESID 74 (R): HA 3.892 3.892 4.184 -0.292 RESID 74 (R): CA 56.297 56.297 58.263 -1.966 RESID 74 (R): CB 27.997 27.997 29.808 -1.811 RESID 74 (R): H 7.409 7.409 8.010 -0.601 RESID 75 (K): N 118.008 118.008 119.189 -1.181 RESID 75 (K): HA 3.965 3.965 4.157 -0.192 RESID 75 (K): CA 55.495 55.495 58.534 -3.039 RESID 75 (K): CB 26.279 26.279 32.654 -6.375 RESID 75 (K): H 7.657 7.657 7.698 -0.041 RESID 76 (M): N 117.646 117.646 113.827 3.819 RESID 76 (M): HA 4.146 4.146 4.645 -0.499 RESID 76 (M): CA 53.947 53.947 56.542 -2.595 RESID 76 (M): CB 29.487 29.487 34.644 -5.157 RESID 76 (M): H 7.883 7.883 7.450 0.433 RESID 77 (K): N 120.334 120.334 120.837 -0.503 RESID 77 (K): HA 3.941 3.941 4.096 -0.155 RESID 77 (K): CA 56.526 56.526 58.970 -2.444 RESID 77 (K): CB 27.425 27.425 32.363 -4.938 RESID 77 (K): H 7.658 7.658 8.185 -0.527 RESID 78 (D): N 121.733 121.733 117.329 4.404 RESID 78 (D): HA 4.194 4.194 4.676 -0.482 RESID 78 (D): CA 52.516 52.516 56.185 -3.669 RESID 78 (D): CB 40.028 40.028 41.119 -1.091 RESID 78 (D): H 8.212 8.212 8.117 0.095 RESID 79 (T): N 114.651 114.651 115.306 -0.655 RESID 79 (T): HA 4.170 4.170 4.333 -0.163 RESID 79 (T): CA 59.391 59.391 61.938 -2.547 RESID 79 (T): CB 67.067 67.067 68.412 -1.345 RESID 79 (T): H 8.048 8.048 7.704 0.344 RESID 80 (D): N 122.484 122.484 118.361 4.123 RESID 80 (D): HA 4.363 4.363 4.364 -0.001 RESID 80 (D): CA 50.850 50.850 55.428 -4.578 RESID 80 (D): CB 36.705 36.705 41.317 -4.612 RESID 80 (D): H 8.432 8.432 7.690 0.742 RESID 81 (S): N 117.135 117.135 117.823 -0.688 RESID 81 (S): HA 4.267 4.267 4.676 -0.409 RESID 81 (S): CA 56.870 56.870 60.055 -3.185 RESID 81 (S): CB 60.884 60.884 63.444 -2.560 RESID 81 (S): H 8.403 8.403 8.649 -0.246 RESID 82 (E): N 121.723 121.723 121.372 0.351 RESID 82 (E): HA 3.883 3.883 4.307 -0.424 RESID 82 (E): CA 56.707 56.707 58.669 -1.962 RESID 82 (E): CB 29.831 29.831 29.859 -0.028 RESID 82 (E): H 8.443 8.443 8.299 0.144 RESID 83 (E): N 119.259 119.259 119.158 0.101 RESID 83 (E): HA 3.883 3.883 4.060 -0.177 RESID 83 (E): CA 56.606 56.606 58.771 -2.165 RESID 83 (E): CB 29.364 29.364 29.240 0.124 RESID 83 (E): H 8.118 8.118 8.241 -0.123 RESID 84 (E): N 118.060 118.060 118.211 -0.151 RESID 84 (E): HA 3.871 3.871 4.395 -0.524 RESID 84 (E): CA 56.606 56.606 58.752 -2.146 RESID 84 (E): CB 25.817 25.817 29.519 -3.702 RESID 84 (E): H 8.212 8.212 7.936 0.276 RESID 85 (I): N 120.736 120.736 118.326 2.410 RESID 85 (I): HA 3.678 3.678 4.123 -0.445 RESID 85 (I): CA 62.484 62.484 63.912 -1.428 RESID 85 (I): CB 35.445 35.445 38.572 -3.127 RESID 85 (I): H 7.964 7.964 7.444 0.520 RESID 86 (R): N 121.452 121.452 119.575 1.877 RESID 86 (R): HA 3.989 3.989 3.967 0.022 RESID 86 (R): CA 56.985 56.985 58.969 -1.984 RESID 86 (R): CB 26.856 26.856 29.588 -2.732 RESID 86 (R): H 8.351 8.351 7.793 0.558 RESID 87 (E): N 118.288 118.288 119.048 -0.760 RESID 87 (E): HA 3.861 3.861 4.251 -0.390 RESID 87 (E): CA 56.606 56.606 58.667 -2.061 RESID 87 (E): CB 25.817 25.817 29.232 -3.415 RESID 87 (E): H 8.238 8.238 8.007 0.231 RESID 88 (A): N 120.408 120.408 121.632 -1.224 RESID 88 (A): HA 4.013 4.013 4.239 -0.226 RESID 88 (A): CA 52.263 52.263 54.652 -2.389 RESID 88 (A): CB 15.080 15.080 18.317 -3.237 RESID 88 (A): H 7.960 7.960 8.254 -0.294 RESID 89 (F): N 118.123 118.123 116.578 1.545 RESID 89 (F): HA 3.058 3.058 4.497 -1.439 RESID 89 (F): CA 59.703 59.703 60.453 -0.750 RESID 89 (F): CB 36.774 36.774 38.963 -2.189 RESID 89 (F): H 8.498 8.498 7.636 0.862 RESID 90 (R): N 116.002 116.002 118.225 -2.223 RESID 90 (R): HA 3.892 3.892 4.227 -0.335 RESID 90 (R): CA 56.168 56.168 57.969 -1.801 RESID 90 (R): CB 27.654 27.654 30.712 -3.058 RESID 90 (R): H 7.860 7.860 7.694 0.166 RESID 91 (V): N 118.008 118.008 119.511 -1.503 RESID 91 (V): HA 3.243 3.243 3.753 -0.510 RESID 91 (V): CA 63.357 63.357 65.867 -2.510 RESID 91 (V): CB 28.444 28.444 32.414 -3.970 RESID 91 (V): H 7.300 7.300 7.650 -0.350 RESID 92 (F): N 113.024 113.024 115.038 -2.014 RESID 92 (F): HA 3.967 3.967 4.380 -0.413 RESID 92 (F): CA 57.558 57.558 59.557 -1.999 RESID 92 (F): CB 38.838 38.838 40.950 -2.112 RESID 92 (F): H 6.805 6.805 7.958 -1.153 RESID 93 (D): N 116.393 116.393 119.339 -2.946 RESID 93 (D): HA 4.496 4.496 4.415 0.081 RESID 93 (D): CA 49.525 49.525 55.281 -5.756 RESID 93 (D): CB 35.788 35.788 40.535 -4.747 RESID 93 (D): H 8.018 8.018 7.898 0.120 RESID 94 (K): N 125.158 125.158 123.950 1.208 RESID 94 (K): HA 3.892 3.892 4.105 -0.213 RESID 94 (K): CA 56.183 56.183 57.718 -1.535 RESID 94 (K): CB 29.945 29.945 32.791 -2.846 RESID 94 (K): H 7.721 7.721 7.916 -0.195 RESID 95 (D): N 113.893 113.893 116.222 -2.329 RESID 95 (D): HA 4.415 4.415 4.474 -0.059 RESID 95 (D): CA 50.683 50.683 54.868 -4.185 RESID 95 (D): CB 36.774 36.774 40.621 -3.847 RESID 95 (D): H 8.156 8.156 8.130 0.026 RESID 96 (G): N 108.799 108.799 107.412 1.387 RESID 96 (G): CA 44.344 44.344 45.468 -1.125 RESID 96 (G): H 7.717 7.717 8.061 -0.344 RESID 97 (N): N 119.381 119.381 118.796 0.585 RESID 97 (N): HA 4.500 4.500 4.793 -0.293 RESID 97 (N): CA 49.916 49.916 53.359 -3.443 RESID 97 (N): CB 35.183 35.183 39.608 -4.425 RESID 97 (N): H 8.312 8.312 8.651 -0.339 RESID 98 (G): N 112.330 112.330 107.040 5.290 RESID 98 (G): CA 42.434 42.434 45.158 -2.724 RESID 98 (G): H 10.555 10.555 8.005 2.550 RESID 99 (Y): N 116.075 116.075 120.121 -4.046 RESID 99 (Y): HA 4.871 4.871 5.070 -0.199 RESID 99 (Y): CA 53.582 53.582 56.369 -2.787 RESID 99 (Y): CB 39.981 39.981 39.007 0.974 RESID 99 (Y): H 7.650 7.650 7.493 0.157 RESID 100 (I): N 126.834 126.834 126.764 0.070 RESID 100 (I): HA 4.493 4.493 4.188 0.305 RESID 100 (I): CA 58.616 58.616 61.482 -2.866 RESID 100 (I): CB 35.903 35.903 37.120 -1.217 RESID 100 (I): H 10.037 10.037 8.969 1.068 RESID 101 (S): N 123.486 123.486 123.171 0.315 RESID 101 (S): HA 4.738 4.738 4.559 0.179 RESID 101 (S): CA 52.897 52.897 57.647 -4.750 RESID 101 (S): CB 64.134 64.134 64.880 -0.746 RESID 101 (S): H 8.904 8.904 8.293 0.611 RESID 102 (A): N 122.796 122.796 124.533 -1.737 RESID 102 (A): HA 3.747 3.747 4.065 -0.318 RESID 102 (A): CA 53.093 53.093 54.998 -1.905 RESID 102 (A): CB 15.114 15.114 18.392 -3.278 RESID 102 (A): H 9.246 9.246 8.531 0.715 RESID 103 (A): N 118.362 118.362 118.398 -0.036 RESID 103 (A): HA 3.861 3.861 4.198 -0.337 RESID 103 (A): CA 52.409 52.409 53.841 -1.432 RESID 103 (A): CB 15.456 15.456 18.641 -3.185 RESID 103 (A): H 8.214 8.214 8.336 -0.122 RESID 104 (E): N 120.187 120.187 120.158 0.029 RESID 104 (E): HA 3.904 3.904 4.177 -0.273 RESID 104 (E): CA 56.563 56.563 58.683 -2.120 RESID 104 (E): CB 26.400 26.400 29.456 -3.056 RESID 104 (E): H 7.864 7.864 7.663 0.201 RESID 105 (L): N 121.050 121.050 120.515 0.535 RESID 105 (L): HA 3.892 3.892 4.289 -0.397 RESID 105 (L): CA 55.732 55.732 58.126 -2.394 RESID 105 (L): CB 39.340 39.340 42.148 -2.808 RESID 105 (L): H 8.341 8.341 8.845 -0.504 RESID 106 (R): N 118.494 118.494 119.216 -0.722 RESID 106 (R): HA 3.904 3.904 4.057 -0.153 RESID 106 (R): CA 55.724 55.724 58.862 -3.138 RESID 106 (R): CB 29.945 29.945 29.148 0.797 RESID 106 (R): H 8.852 8.852 7.728 1.124 RESID 107 (H): N 118.921 118.921 119.189 -0.268 RESID 107 (H): HA 3.876 3.876 4.422 -0.546 RESID 107 (H): CA 56.807 56.807 59.370 -2.563 RESID 107 (H): CB 27.198 27.198 29.840 -2.642 RESID 107 (H): H 8.045 8.045 8.562 -0.517 RESID 108 (V): N 118.991 118.991 120.597 -1.606 RESID 108 (V): HA 3.385 3.385 3.552 -0.167 RESID 108 (V): CA 64.285 64.285 66.635 -2.350 RESID 108 (V): CB 28.908 28.908 31.231 -2.323 RESID 108 (V): H 7.766 7.766 8.560 -0.794 RESID 109 (M): N 115.789 115.789 119.377 -3.588 RESID 109 (M): HA 4.139 4.139 4.009 0.130 RESID 109 (M): CA 54.461 54.461 60.026 -5.565 RESID 109 (M): CB 29.706 29.706 32.369 -2.663 RESID 109 (M): H 8.333 8.333 8.611 -0.278 RESID 110 (T): N 116.700 116.700 113.034 3.666 RESID 110 (T): HA 3.935 3.935 4.139 -0.204 RESID 110 (T): CA 63.845 63.845 65.820 -1.975 RESID 110 (T): CB 66.072 66.072 68.085 -2.013 RESID 110 (T): H 8.603 8.603 8.376 0.227 RESID 111 (N): N 123.354 123.354 118.778 4.576 RESID 111 (N): HA 4.242 4.242 4.570 -0.328 RESID 111 (N): CA 53.093 53.093 55.346 -2.253 RESID 111 (N): CB 35.292 35.292 38.741 -3.449 RESID 111 (N): H 7.991 7.991 7.526 0.465 RESID 112 (L): N 118.291 118.291 117.748 0.543 RESID 112 (L): HA 4.182 4.182 4.228 -0.046 RESID 112 (L): CA 52.653 52.653 56.150 -3.497 RESID 112 (L): CB 39.738 39.738 42.740 -3.002 RESID 112 (L): H 7.754 7.754 7.982 -0.228 RESID 113 (G): N 106.894 106.894 104.700 2.194 RESID 113 (G): CA 42.536 42.536 44.566 -2.030 RESID 113 (G): H 7.778 7.778 8.144 -0.366 RESID 114 (E): N 119.776 119.776 121.356 -1.580 RESID 114 (E): HA 4.267 4.267 4.494 -0.227 RESID 114 (E): CA 52.067 52.067 55.214 -3.147 RESID 114 (E): CB 26.616 26.616 32.244 -5.628 RESID 114 (E): H 7.957 7.957 8.491 -0.534 RESID 115 (K): N 124.429 124.429 121.116 3.313 RESID 115 (K): HA 4.255 4.255 4.480 -0.225 RESID 115 (K): CA 52.848 52.848 55.494 -2.646 RESID 115 (K): CB 30.518 30.518 33.650 -3.132 RESID 115 (K): H 8.591 8.591 8.388 0.203 RESID 116 (L): N 124.724 124.724 126.136 -1.412 RESID 116 (L): HA 4.690 4.690 4.855 -0.165 RESID 116 (L): CA 51.089 51.089 54.189 -3.100 RESID 116 (L): CB 42.588 42.588 44.957 -2.369 RESID 116 (L): H 8.066 8.066 8.521 -0.455 RESID 117 (T): N 113.912 113.912 118.858 -4.946 RESID 117 (T): HA 4.302 4.302 4.316 -0.014 RESID 117 (T): CA 57.834 57.834 61.596 -3.762 RESID 117 (T): CB 68.580 68.580 70.550 -1.970 RESID 117 (T): H 9.165 9.165 8.923 0.242 RESID 118 (D): N 120.787 120.787 120.365 0.422 RESID 118 (D): HA 4.061 4.061 4.407 -0.346 RESID 118 (D): CA 55.243 55.243 57.995 -2.752 RESID 118 (D): CB 37.002 37.002 40.944 -3.942 RESID 118 (D): H 8.860 8.860 8.778 0.082 RESID 119 (E): N 119.091 119.091 115.616 3.475 RESID 119 (E): HA 3.892 3.892 4.192 -0.300 RESID 119 (E): CA 57.149 57.149 58.102 -0.953 RESID 119 (E): CB 25.931 25.931 29.354 -3.423 RESID 119 (E): H 8.618 8.618 8.369 0.249 RESID 120 (E): N 120.037 120.037 116.478 3.559 RESID 120 (E): HA 3.880 3.880 4.277 -0.397 RESID 120 (E): CA 56.319 56.319 57.617 -1.298 RESID 120 (E): CB 25.830 25.830 29.834 -4.003 RESID 120 (E): H 7.659 7.659 8.152 -0.493 RESID 121 (V): N 122.512 122.512 115.083 7.429 RESID 121 (V): HA 3.385 3.385 4.060 -0.675 RESID 121 (V): CA 64.090 64.090 63.113 0.977 RESID 121 (V): CB 28.680 28.680 31.604 -2.924 RESID 121 (V): H 7.887 7.887 7.294 0.593 RESID 122 (D): N 119.993 119.993 120.458 -0.465 RESID 122 (D): HA 4.157 4.157 4.551 -0.394 RESID 122 (D): CA 54.901 54.901 56.333 -1.432 RESID 122 (D): CB 37.572 37.572 39.551 -1.979 RESID 122 (D): H 7.973 7.973 8.179 -0.206 RESID 123 (E): N 119.521 119.521 116.239 3.282 RESID 123 (E): HA 3.880 3.880 4.449 -0.569 RESID 123 (E): CA 56.612 56.612 57.277 -0.665 RESID 123 (E): CB 26.172 26.172 30.432 -4.260 RESID 123 (E): H 7.903 7.903 8.239 -0.336 RESID 124 (M): N 118.961 118.961 120.599 -1.638 RESID 124 (M): HA 3.892 3.892 4.279 -0.387 RESID 124 (M): CA 56.905 56.905 58.443 -1.538 RESID 124 (M): CB 29.250 29.250 32.979 -3.729 RESID 124 (M): H 7.496 7.496 7.552 -0.056 RESID 125 (I): N 117.801 117.801 118.240 -0.439 RESID 125 (I): HA 3.409 3.409 3.876 -0.467 RESID 125 (I): CA 60.131 60.131 64.311 -4.179 RESID 125 (I): CB 33.240 33.240 38.418 -5.178 RESID 125 (I): H 7.762 7.762 7.518 0.244 RESID 126 (R): N 117.729 117.729 118.237 -0.508 RESID 126 (R): HA 3.883 3.883 3.955 -0.072 RESID 126 (R): CA 56.673 56.673 59.296 -2.623 RESID 126 (R): CB 29.478 29.478 29.996 -0.518 RESID 126 (R): H 8.055 8.055 8.652 -0.597 RESID 127 (E): N 117.539 117.539 117.187 0.352 RESID 127 (E): HA 3.861 3.861 4.123 -0.262 RESID 127 (E): CA 56.319 56.319 58.462 -2.143 RESID 127 (E): CB 26.286 26.286 29.249 -2.963 RESID 127 (E): H 7.700 7.700 7.663 0.037 RESID 128 (A): N 116.677 116.677 120.055 -3.378 RESID 128 (A): HA 4.500 4.500 4.379 0.121 RESID 128 (A): CA 48.205 48.205 51.742 -3.537 RESID 128 (A): CB 19.633 19.633 20.578 -0.945 RESID 128 (A): H 7.223 7.223 7.648 -0.425 RESID 129 (D): N 118.030 118.030 119.324 -1.294 RESID 129 (D): HA 4.460 4.460 4.848 -0.388 RESID 129 (D): CA 51.485 51.485 56.268 -4.783 RESID 129 (D): CB 38.195 38.195 41.219 -3.024 RESID 129 (D): H 7.895 7.895 8.325 -0.430 RESID 130 (I): N 127.693 127.693 126.360 1.333 RESID 130 (I): HA 3.797 3.797 3.981 -0.184 RESID 130 (I): CA 60.522 60.522 63.411 -2.889 RESID 130 (I): CB 36.090 36.090 38.611 -2.521 RESID 130 (I): H 8.148 8.148 9.052 -0.904 RESID 131 (D): N 116.409 116.409 118.152 -1.743 RESID 131 (D): HA 4.376 4.376 4.657 -0.281 RESID 131 (D): CA 51.187 51.187 54.530 -3.343 RESID 131 (D): CB 37.468 37.468 41.847 -4.379 RESID 131 (D): H 8.288 8.288 8.071 0.217 RESID 132 (G): N 108.363 108.363 108.280 0.083 RESID 132 (G): CA 44.638 44.638 45.709 -1.071 RESID 132 (G): H 7.630 7.630 7.882 -0.252 RESID 133 (D): N 120.183 120.183 120.324 -0.141 RESID 133 (D): HA 4.329 4.329 4.610 -0.281 RESID 133 (D): CA 50.942 50.942 54.662 -3.720 RESID 133 (D): CB 37.458 37.458 41.301 -3.843 RESID 133 (D): H 8.298 8.298 8.468 -0.170 RESID 134 (G): N 112.149 112.149 107.008 5.141 RESID 134 (G): CA 43.122 43.122 44.905 -1.783 RESID 134 (G): H 10.079 10.079 8.009 2.070 RESID 135 (Q): N 115.069 115.069 117.600 -2.531 RESID 135 (Q): HA 4.844 4.844 4.771 0.073 RESID 135 (Q): CA 50.454 50.454 54.523 -4.069 RESID 135 (Q): CB 30.614 30.614 32.559 -1.946 RESID 135 (Q): H 7.922 7.922 7.689 0.233 RESID 136 (V): N 125.107 125.107 125.519 -0.412 RESID 136 (V): HA 5.096 5.096 5.093 0.003 RESID 136 (V): CA 58.713 58.713 61.453 -2.740 RESID 136 (V): CB 31.416 31.416 33.069 -1.653 RESID 136 (V): H 9.046 9.046 8.843 0.203 RESID 137 (N): N 128.858 128.858 124.545 4.313 RESID 137 (N): HA 5.226 5.226 5.169 0.057 RESID 137 (N): CA 48.352 48.352 52.659 -4.307 RESID 137 (N): CB 35.640 35.640 40.131 -4.491 RESID 137 (N): H 9.458 9.458 9.239 0.219 RESID 138 (Y): N 118.481 118.481 121.484 -3.003 RESID 138 (Y): HA 3.603 3.603 4.636 -1.033 RESID 138 (Y): CA 59.669 59.669 61.855 -2.186 RESID 138 (Y): CB 37.572 37.572 38.663 -1.091 RESID 138 (Y): H 8.235 8.235 9.144 -0.909 RESID 139 (E): N 118.474 118.474 118.841 -0.367 RESID 139 (E): HA 3.868 3.868 3.582 0.286 RESID 139 (E): CA 57.540 57.540 59.342 -1.802 RESID 139 (E): CB 26.274 26.274 28.773 -2.499 RESID 139 (E): H 8.067 8.067 9.042 -0.975 RESID 140 (E): N 119.279 119.279 118.721 0.558 RESID 140 (E): HA 3.880 3.880 4.219 -0.339 RESID 140 (E): CA 56.025 56.025 58.468 -2.443 RESID 140 (E): CB 26.274 26.274 29.735 -3.461 RESID 140 (E): H 8.742 8.742 8.547 0.195 RESID 141 (F): N 124.141 124.141 120.613 3.528 RESID 141 (F): HA 3.602 3.602 4.247 -0.645 RESID 141 (F): CA 59.447 59.447 60.337 -0.890 RESID 141 (F): CB 37.686 37.686 39.327 -1.641 RESID 141 (F): H 8.593 8.593 7.581 1.012 RESID 142 (V): N 118.383 118.383 117.821 0.562 RESID 142 (V): HA 2.986 2.986 3.567 -0.581 RESID 142 (V): CA 64.432 64.432 65.410 -0.978 RESID 142 (V): CB 28.908 28.908 31.810 -2.902 RESID 142 (V): H 8.776 8.776 8.053 0.723 RESID 143 (Q): N 119.891 119.891 118.904 0.987 RESID 143 (Q): HA 3.671 3.671 4.002 -0.331 RESID 143 (Q): CA 56.514 56.514 58.270 -1.756 RESID 143 (Q): CB 25.246 25.246 28.623 -3.377 RESID 143 (Q): H 7.787 7.787 7.805 -0.018 RESID 144 (M): N 118.429 118.429 120.109 -1.680 RESID 144 (M): HA 3.892 3.892 4.131 -0.239 RESID 144 (M): CA 55.683 55.683 58.861 -3.178 RESID 144 (M): CB 28.110 28.110 32.372 -4.262 RESID 144 (M): H 7.450 7.450 7.667 -0.217 RESID 145 (M): N 114.145 114.145 116.728 -2.583 RESID 145 (M): HA 3.905 3.905 4.523 -0.618 RESID 145 (M): CA 53.630 53.630 57.149 -3.519 RESID 145 (M): CB 29.592 29.592 31.955 -2.363 RESID 145 (M): H 7.724 7.724 7.830 -0.106 RESID 146 (T): N 108.482 108.482 112.893 -4.411 RESID 146 (T): HA 4.170 4.170 4.430 -0.260 RESID 146 (T): CA 59.251 59.251 61.926 -2.675 RESID 146 (T): CB 67.896 67.896 69.618 -1.722 RESID 146 (T): H 7.700 7.700 7.382 0.318 RESID 147 (A): N 126.469 126.469 125.628 0.841 RESID 147 (A): HA 4.095 4.095 4.003 0.091 RESID 147 (A): CA 50.307 50.307 54.066 -3.759 RESID 147 (A): CB 16.336 16.336 18.949 -2.613 RESID 147 (A): H 7.291 7.291 8.750 -1.459 N HA C CA CB H RESID 4 (L): 4.036 -0.209 ----- -2.305 -1.196 0.228 RESID 5 (T): 3.788 -0.226 ----- -1.084 -2.729 0.909 RESID 6 (E): 0.024 0.010 ----- -2.946 -2.918 0.113 RESID 7 (E): 1.066 -0.037 ----- -2.086 -2.471 0.247 RESID 8 (Q): 1.011 -0.162 ----- -1.570 -2.134 0.149 RESID 9 (I): -1.986 0.032 ----- -0.450 -1.130 0.982 RESID 10 (A): -0.259 -0.256 ----- -2.126 -3.761 -0.519 RESID 11 (E): 4.147 -1.004 ----- -0.383 -3.928 0.021 RESID 12 (F): -0.330 0.074 ----- -3.204 -4.801 -0.499 RESID 13 (K): 0.898 0.108 ----- -1.676 -2.391 0.861 RESID 14 (E): -0.432 -0.227 ----- -2.181 -2.784 -0.195 RESID 15 (A): -1.504 -0.032 ----- -2.108 -2.242 -1.101 RESID 16 (F): 1.585 -0.554 ----- 0.920 -2.898 1.054 RESID 17 (S): -5.234 0.109 ----- -1.450 -2.219 0.488 RESID 18 (L): -0.856 -0.402 ----- -2.593 -3.437 -1.130 RESID 19 (F): 0.882 -0.582 ----- -1.100 -7.790 -0.203 RESID 20 (D): -0.081 0.035 ----- -2.932 -1.683 -0.753 RESID 21 (K): 1.113 -0.231 ----- -2.227 -2.850 0.156 RESID 22 (D): -1.251 -0.111 ----- -3.602 -3.246 0.335 RESID 23 (G): 2.786 ----- ----- -1.408 ----- 0.073 RESID 24 (D): 0.320 -0.514 ----- -2.342 -3.409 0.466 RESID 25 (G): 2.987 ----- ----- -3.881 ----- 1.270 RESID 26 (T): -6.006 0.324 ----- -3.793 -0.995 -0.566 RESID 27 (I): -6.950 -0.860 ----- -0.422 -5.646 -0.743 RESID 28 (T): -4.649 0.441 ----- -4.541 -1.369 -0.010 RESID 29 (T): -3.602 -0.036 ----- -1.757 -3.025 0.078 RESID 30 (K): -1.684 -0.063 ----- -2.749 -2.706 -1.086 RESID 31 (E): 2.833 -0.220 ----- 0.607 -3.940 -0.297 RESID 32 (L): -0.634 0.066 ----- -2.518 -1.942 -0.214 RESID 33 (G): -0.552 ----- ----- -1.891 ----- 0.571 RESID 34 (T): -0.748 -0.129 ----- -2.203 -2.941 0.109 RESID 35 (V): 1.029 -0.559 ----- -1.860 -2.287 0.460 RESID 36 (M): 0.671 -0.369 ----- -0.271 -6.051 0.375 RESID 37 (R): -0.116 -0.512 ----- -2.566 -3.023 0.097 RESID 38 (S): 1.602 -0.141 ----- -1.955 4.632 -0.338 RESID 39 (L): 1.385 0.021 ----- -3.807 -1.949 -0.178 RESID 40 (G): 0.517 ----- ----- -1.663 ----- -0.068 RESID 41 (Q): -3.054 -0.062 ----- -2.981 1.116 -0.107 RESID 42 (N): -5.954 -0.041 ----- -1.990 -2.135 -0.158 RESID 44 (T): -0.102 -0.237 ----- -2.008 -1.785 0.390 RESID 45 (E): 0.523 -0.334 ----- -1.768 -3.305 -0.150 RESID 46 (A): -2.041 -0.304 ----- -2.517 -3.010 0.660 RESID 47 (E): 1.185 -0.403 ----- -1.539 -2.788 -0.696 RESID 48 (L): -0.242 -0.298 ----- -2.079 -2.043 0.656 RESID 49 (Q): -0.008 -0.383 ----- -1.452 -2.423 0.140 RESID 50 (D): -1.714 -0.233 ----- -2.069 -3.260 0.089 RESID 51 (M): 0.625 -0.454 ----- -2.555 -3.931 -0.346 RESID 52 (I): -0.792 -0.509 ----- -0.015 -1.024 0.487 RESID 53 (N): -0.953 -0.282 ----- -2.855 -3.583 0.326 RESID 54 (E): -0.481 -0.315 ----- -1.702 -3.830 -0.166 RESID 55 (V): -5.803 0.198 ----- -4.889 -1.822 -0.825 RESID 56 (D): 1.509 -0.103 ----- -3.567 -2.981 0.532 RESID 57 (A): 3.946 -0.285 ----- -1.059 -4.064 0.116 RESID 58 (D): -4.217 -0.290 ----- -3.463 -5.384 0.659 RESID 59 (G): 0.503 ----- ----- -1.071 ----- -0.900 RESID 60 (N): 1.409 -0.042 ----- -1.229 -0.754 0.957 RESID 61 (G): 1.039 ----- ----- -2.844 ----- 1.257 RESID 62 (T): -1.165 -0.322 ----- -0.887 -5.516 0.118 RESID 63 (I): -3.722 -0.562 ----- 0.609 -5.299 -0.213 RESID 64 (D): -3.728 -0.482 ----- -3.914 -5.385 -0.316 RESID 65 (F): 1.086 -1.179 ----- -3.274 -2.724 0.284 RESID 67 (E): 3.180 -0.434 ----- -0.217 -2.517 -0.460 RESID 68 (F): 0.411 -0.499 ----- -2.113 -2.825 0.874 RESID 69 (L): -0.233 -0.696 ----- -3.575 -3.402 0.404 RESID 70 (T): 0.355 -0.291 ----- -2.824 -2.703 -0.578 RESID 71 (M): 1.265 -0.249 ----- -2.630 -2.248 0.540 RESID 72 (M): 0.396 -0.302 ----- -3.946 -3.427 0.504 RESID 73 (A): -0.927 -0.240 ----- -2.396 -3.743 -0.019 RESID 74 (R): 0.367 -0.292 ----- -1.966 -1.811 -0.601 RESID 75 (K): -1.181 -0.192 ----- -3.039 -6.375 -0.041 RESID 76 (M): 3.819 -0.499 ----- -2.595 -5.157 0.433 RESID 77 (K): -0.503 -0.155 ----- -2.444 -4.938 -0.527 RESID 78 (D): 4.404 -0.482 ----- -3.669 -1.091 0.095 RESID 79 (T): -0.655 -0.163 ----- -2.547 -1.345 0.344 RESID 80 (D): 4.123 -0.001 ----- -4.578 -4.612 0.742 RESID 81 (S): -0.688 -0.409 ----- -3.185 -2.560 -0.246 RESID 82 (E): 0.351 -0.424 ----- -1.962 -0.028 0.144 RESID 83 (E): 0.101 -0.177 ----- -2.165 0.124 -0.123 RESID 84 (E): -0.151 -0.524 ----- -2.146 -3.702 0.276 RESID 85 (I): 2.410 -0.445 ----- -1.428 -3.127 0.520 RESID 86 (R): 1.877 0.022 ----- -1.984 -2.732 0.558 RESID 87 (E): -0.760 -0.390 ----- -2.061 -3.415 0.231 RESID 88 (A): -1.224 -0.226 ----- -2.389 -3.237 -0.294 RESID 89 (F): 1.545 -1.439 ----- -0.750 -2.189 0.862 RESID 90 (R): -2.223 -0.335 ----- -1.801 -3.058 0.166 RESID 91 (V): -1.503 -0.510 ----- -2.510 -3.970 -0.350 RESID 92 (F): -2.014 -0.413 ----- -1.999 -2.112 -1.153 RESID 93 (D): -2.946 0.081 ----- -5.756 -4.747 0.120 RESID 94 (K): 1.208 -0.213 ----- -1.535 -2.846 -0.195 RESID 95 (D): -2.329 -0.059 ----- -4.185 -3.847 0.026 RESID 96 (G): 1.387 ----- ----- -1.125 ----- -0.344 RESID 97 (N): 0.585 -0.293 ----- -3.443 -4.425 -0.339 RESID 98 (G): 5.290 ----- ----- -2.724 ----- 2.550 RESID 99 (Y): -4.046 -0.199 ----- -2.787 0.974 0.157 RESID 100 (I): 0.070 0.305 ----- -2.866 -1.217 1.068 RESID 101 (S): 0.315 0.179 ----- -4.750 -0.746 0.611 RESID 102 (A): -1.737 -0.318 ----- -1.905 -3.278 0.715 RESID 103 (A): -0.036 -0.337 ----- -1.432 -3.185 -0.122 RESID 104 (E): 0.029 -0.273 ----- -2.120 -3.056 0.201 RESID 105 (L): 0.535 -0.397 ----- -2.394 -2.808 -0.504 RESID 106 (R): -0.722 -0.153 ----- -3.138 0.797 1.124 RESID 107 (H): -0.268 -0.546 ----- -2.563 -2.642 -0.517 RESID 108 (V): -1.606 -0.167 ----- -2.350 -2.323 -0.794 RESID 109 (M): -3.588 0.130 ----- -5.565 -2.663 -0.278 RESID 110 (T): 3.666 -0.204 ----- -1.975 -2.013 0.227 RESID 111 (N): 4.576 -0.328 ----- -2.253 -3.449 0.465 RESID 112 (L): 0.543 -0.046 ----- -3.497 -3.002 -0.228 RESID 113 (G): 2.194 ----- ----- -2.030 ----- -0.366 RESID 114 (E): -1.580 -0.227 ----- -3.147 -5.628 -0.534 RESID 115 (K): 3.313 -0.225 ----- -2.646 -3.132 0.203 RESID 116 (L): -1.412 -0.165 ----- -3.100 -2.369 -0.455 RESID 117 (T): -4.946 -0.014 ----- -3.762 -1.970 0.242 RESID 118 (D): 0.422 -0.346 ----- -2.752 -3.942 0.082 RESID 119 (E): 3.475 -0.300 ----- -0.953 -3.423 0.249 RESID 120 (E): 3.559 -0.397 ----- -1.298 -4.003 -0.493 RESID 121 (V): 7.429 -0.675 ----- 0.977 -2.924 0.593 RESID 122 (D): -0.465 -0.394 ----- -1.432 -1.979 -0.206 RESID 123 (E): 3.282 -0.569 ----- -0.665 -4.260 -0.336 RESID 124 (M): -1.638 -0.387 ----- -1.538 -3.729 -0.056 RESID 125 (I): -0.439 -0.467 ----- -4.179 -5.178 0.244 RESID 126 (R): -0.508 -0.072 ----- -2.623 -0.518 -0.597 RESID 127 (E): 0.352 -0.262 ----- -2.143 -2.963 0.037 RESID 128 (A): -3.378 0.121 ----- -3.537 -0.945 -0.425 RESID 129 (D): -1.294 -0.388 ----- -4.783 -3.024 -0.430 RESID 130 (I): 1.333 -0.184 ----- -2.889 -2.521 -0.904 RESID 131 (D): -1.743 -0.281 ----- -3.343 -4.379 0.217 RESID 132 (G): 0.083 ----- ----- -1.071 ----- -0.252 RESID 133 (D): -0.141 -0.281 ----- -3.720 -3.843 -0.170 RESID 134 (G): 5.141 ----- ----- -1.783 ----- 2.070 RESID 135 (Q): -2.531 0.073 ----- -4.069 -1.946 0.233 RESID 136 (V): -0.412 0.003 ----- -2.740 -1.653 0.203 RESID 137 (N): 4.313 0.057 ----- -4.307 -4.491 0.219 RESID 138 (Y): -3.003 -1.033 ----- -2.186 -1.091 -0.909 RESID 139 (E): -0.367 0.286 ----- -1.802 -2.499 -0.975 RESID 140 (E): 0.558 -0.339 ----- -2.443 -3.461 0.195 RESID 141 (F): 3.528 -0.645 ----- -0.890 -1.641 1.012 RESID 142 (V): 0.562 -0.581 ----- -0.978 -2.902 0.723 RESID 143 (Q): 0.987 -0.331 ----- -1.756 -3.377 -0.018 RESID 144 (M): -1.680 -0.239 ----- -3.178 -4.262 -0.217 RESID 145 (M): -2.583 -0.618 ----- -3.519 -2.363 -0.106 RESID 146 (T): -4.411 -0.260 ----- -2.675 -1.722 0.318 RESID 147 (A): 0.841 0.091 ----- -3.759 -2.613 -1.459 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 143 Average Difference: 0.062 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 154 Average Difference: 0.205 +/- 0.310 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: 2.647 ppm Count: 143 Average Difference: 2.355 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 3.240 ppm Count: 132 Average Difference: 2.828 +/- 1.587 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 143 Average Difference: -0.048 +/- 0.609 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 118.108 0.012 RESID 3 (Q): HA 4.688 4.688 4.786 -0.098 RESID 3 (Q): CA 53.500 53.500 55.365 -1.865 RESID 3 (Q): CB 29.475 29.475 31.339 -1.864 RESID 3 (Q): H 8.134 8.134 7.910 0.224 RESID 4 (L): N 121.407 121.407 120.140 1.267 RESID 4 (L): HA 4.460 4.460 4.732 -0.272 RESID 4 (L): CA 51.650 51.650 54.539 -2.889 RESID 4 (L): CB 40.715 40.715 41.753 -1.038 RESID 4 (L): H 8.202 8.202 8.302 -0.100 RESID 5 (T): N 112.733 112.733 109.387 3.346 RESID 5 (T): HA 4.265 4.265 4.518 -0.253 RESID 5 (T): CA 59.433 59.433 60.551 -1.118 RESID 5 (T): CB 67.475 67.475 70.165 -2.690 RESID 5 (T): H 8.691 8.691 7.757 0.934 RESID 6 (E): N 119.971 119.971 119.852 0.119 RESID 6 (E): HA 3.854 3.854 3.936 -0.082 RESID 6 (E): CA 56.756 56.756 59.609 -2.853 RESID 6 (E): CB 26.508 26.508 29.302 -2.794 RESID 6 (E): H 8.953 8.953 8.858 0.095 RESID 7 (E): N 119.133 119.133 118.250 0.883 RESID 7 (E): HA 3.898 3.898 3.943 -0.045 RESID 7 (E): CA 56.756 56.756 58.939 -2.183 RESID 7 (E): CB 26.279 26.279 28.738 -2.459 RESID 7 (E): H 8.653 8.653 8.398 0.255 RESID 8 (Q): N 120.207 120.207 119.502 0.705 RESID 8 (Q): HA 3.957 3.957 4.148 -0.191 RESID 8 (Q): CA 57.099 57.099 58.265 -1.166 RESID 8 (Q): CB 26.737 26.737 28.498 -1.761 RESID 8 (Q): H 7.645 7.645 7.734 -0.089 RESID 9 (I): N 118.171 118.171 118.585 -0.414 RESID 9 (I): HA 3.354 3.354 3.807 -0.453 RESID 9 (I): CA 62.714 62.714 62.333 0.381 RESID 9 (I): CB 35.216 35.216 36.633 -1.417 RESID 9 (I): H 8.153 8.153 7.288 0.865 RESID 10 (A): N 120.124 120.124 121.299 -1.175 RESID 10 (A): HA 3.966 3.966 4.160 -0.194 RESID 10 (A): CA 52.746 52.746 54.452 -1.706 RESID 10 (A): CB 15.165 15.165 19.466 -4.301 RESID 10 (A): H 7.835 7.835 8.516 -0.681 RESID 11 (E): N 119.983 119.983 113.868 6.115 RESID 11 (E): HA 3.904 3.904 4.777 -0.873 RESID 11 (E): CA 56.560 56.560 56.508 0.052 RESID 11 (E): CB 27.425 27.425 31.849 -4.424 RESID 11 (E): H 7.706 7.706 7.774 -0.068 RESID 12 (F): N 119.907 119.907 121.266 -1.359 RESID 12 (F): HA 4.726 4.726 4.154 0.572 RESID 12 (F): CA 55.839 55.839 61.221 -5.382 RESID 12 (F): CB 33.955 33.955 39.034 -5.079 RESID 12 (F): H 8.728 8.728 7.952 0.776 RESID 13 (K): N 121.208 121.208 118.634 2.574 RESID 13 (K): HA 3.904 3.904 3.932 -0.028 RESID 13 (K): CA 57.290 57.290 58.910 -1.620 RESID 13 (K): CB 30.174 30.174 32.547 -2.373 RESID 13 (K): H 9.161 9.161 7.684 1.477 RESID 14 (E): N 120.226 120.226 120.718 -0.492 RESID 14 (E): HA 3.953 3.953 4.164 -0.211 RESID 14 (E): CA 56.460 56.460 58.863 -2.403 RESID 14 (E): CB 26.623 26.623 29.363 -2.740 RESID 14 (E): H 7.980 7.980 7.519 0.461 RESID 15 (A): N 120.572 120.572 121.827 -1.255 RESID 15 (A): HA 4.170 4.170 4.139 0.031 RESID 15 (A): CA 52.750 52.750 54.763 -2.013 RESID 15 (A): CB 16.425 16.425 18.399 -1.974 RESID 15 (A): H 7.563 7.563 8.433 -0.870 RESID 16 (F): N 117.784 117.784 115.365 2.419 RESID 16 (F): HA 3.904 3.904 4.481 -0.577 RESID 16 (F): CA 59.540 59.540 58.861 0.680 RESID 16 (F): CB 36.820 36.820 39.631 -2.811 RESID 16 (F): H 8.453 8.453 7.537 0.916 RESID 17 (S): N 110.774 110.774 115.282 -4.508 RESID 17 (S): HA 4.086 4.086 4.617 -0.531 RESID 17 (S): CA 58.560 58.560 60.716 -2.156 RESID 17 (S): CB 60.651 60.651 63.591 -2.940 RESID 17 (S): H 8.351 8.351 8.234 0.117 RESID 18 (L): N 120.947 120.947 121.316 -0.369 RESID 18 (L): HA 3.614 3.614 4.091 -0.477 RESID 18 (L): CA 55.839 55.839 57.668 -1.829 RESID 18 (L): CB 39.111 39.111 42.675 -3.564 RESID 18 (L): H 7.278 7.278 8.456 -1.178 RESID 19 (F): N 114.458 114.458 113.399 1.059 RESID 19 (F): HA 3.904 3.904 4.527 -0.623 RESID 19 (F): CA 56.870 56.870 58.135 -1.265 RESID 19 (F): CB 33.841 33.841 41.430 -7.589 RESID 19 (F): H 7.304 7.304 7.611 -0.307 RESID 20 (D): N 122.233 122.233 121.860 0.373 RESID 20 (D): HA 4.874 4.874 4.839 0.035 RESID 20 (D): CA 50.454 50.454 53.632 -3.178 RESID 20 (D): CB 37.622 37.622 39.655 -2.033 RESID 20 (D): H 7.233 7.233 8.170 -0.937 RESID 21 (K): N 123.433 123.433 121.337 2.096 RESID 21 (K): HA 3.771 3.771 4.206 -0.435 RESID 21 (K): CA 56.025 56.025 57.989 -1.964 RESID 21 (K): CB 29.601 29.601 32.452 -2.851 RESID 21 (K): H 8.007 8.007 8.096 -0.089 RESID 22 (D): N 116.890 116.890 118.920 -2.030 RESID 22 (D): HA 4.400 4.400 4.589 -0.189 RESID 22 (D): CA 50.683 50.683 54.432 -3.749 RESID 22 (D): CB 37.049 37.049 41.172 -4.123 RESID 22 (D): H 8.641 8.641 8.228 0.413 RESID 23 (G): N 110.068 110.068 107.139 2.929 RESID 23 (G): CA 43.745 43.745 45.275 -1.530 RESID 23 (G): H 7.938 7.938 8.061 -0.123 RESID 24 (D): N 120.219 120.219 119.801 0.418 RESID 24 (D): HA 4.367 4.367 4.617 -0.250 RESID 24 (D): CA 51.040 51.040 54.110 -3.070 RESID 24 (D): CB 37.438 37.438 40.801 -3.363 RESID 24 (D): H 8.723 8.723 8.047 0.676 RESID 25 (G): N 111.889 111.889 109.262 2.627 RESID 25 (G): CA 42.680 42.680 46.172 -3.492 RESID 25 (G): H 10.132 10.132 8.495 1.637 RESID 26 (T): N 109.844 109.844 117.413 -7.569 RESID 26 (T): HA 5.386 5.386 4.443 0.943 RESID 26 (T): CA 56.950 56.950 61.176 -4.226 RESID 26 (T): CB 70.234 70.234 69.967 0.267 RESID 26 (T): H 7.507 7.507 7.939 -0.432 RESID 27 (I): N 110.289 110.289 120.068 -9.779 RESID 27 (I): HA 3.891 3.891 4.462 -0.571 RESID 27 (I): CA 58.360 58.360 58.581 -0.221 RESID 27 (I): CB 35.559 35.559 40.214 -4.655 RESID 27 (I): H 8.191 8.191 7.649 0.542 RESID 28 (T): N 110.507 110.507 114.638 -4.131 RESID 28 (T): HA 4.895 4.895 4.476 0.419 RESID 28 (T): CA 57.787 57.787 62.200 -4.413 RESID 28 (T): CB 68.099 68.099 69.559 -1.460 RESID 28 (T): H 8.265 8.265 8.272 -0.007 RESID 29 (T): N 112.331 112.331 117.266 -4.935 RESID 29 (T): HA 3.941 3.941 3.939 0.002 RESID 29 (T): CA 63.840 63.840 65.781 -1.941 RESID 29 (T): CB 65.807 65.807 68.530 -2.723 RESID 29 (T): H 8.225 8.225 8.210 0.015 RESID 30 (K): N 118.985 118.985 121.180 -2.195 RESID 30 (K): HA 3.965 3.965 3.923 0.042 RESID 30 (K): CA 55.839 55.839 59.277 -3.438 RESID 30 (K): CB 29.372 29.372 32.050 -2.678 RESID 30 (K): H 7.559 7.559 8.672 -1.113 RESID 31 (E): N 117.233 117.233 114.178 3.055 RESID 31 (E): HA 3.965 3.965 4.153 -0.188 RESID 31 (E): CA 57.140 57.140 56.654 0.486 RESID 31 (E): CB 26.393 26.393 30.396 -4.003 RESID 31 (E): H 7.431 7.431 7.676 -0.245 RESID 32 (L): N 120.701 120.701 122.897 -2.196 RESID 32 (L): HA 3.880 3.880 3.821 0.059 RESID 32 (L): CA 55.520 55.520 57.781 -2.261 RESID 32 (L): CB 39.226 39.226 41.326 -2.100 RESID 32 (L): H 7.270 7.270 7.560 -0.290 RESID 33 (G): N 105.217 105.217 105.507 -0.290 RESID 33 (G): CA 45.642 45.642 47.548 -1.906 RESID 33 (G): H 8.737 8.737 8.023 0.714 RESID 34 (T): N 118.196 118.196 118.535 -0.339 RESID 34 (T): HA 3.916 3.916 4.136 -0.220 RESID 34 (T): CA 63.859 63.859 65.844 -1.985 RESID 34 (T): CB 65.807 65.807 68.666 -2.859 RESID 34 (T): H 7.446 7.446 7.374 0.072 RESID 35 (V): N 122.546 122.546 121.551 0.995 RESID 35 (V): HA 3.373 3.373 3.873 -0.500 RESID 35 (V): CA 64.088 64.088 65.826 -1.738 RESID 35 (V): CB 28.799 28.799 30.900 -2.101 RESID 35 (V): H 7.889 7.889 7.413 0.476 RESID 36 (M): N 118.307 118.307 118.280 0.027 RESID 36 (M): HA 3.880 3.880 4.299 -0.419 RESID 36 (M): CA 56.870 56.870 56.978 -0.108 RESID 36 (M): CB 26.279 26.279 32.374 -6.095 RESID 36 (M): H 8.386 8.386 8.001 0.385 RESID 37 (R): N 119.233 119.233 117.662 1.571 RESID 37 (R): HA 3.904 3.904 4.283 -0.379 RESID 37 (R): CA 56.170 56.170 59.091 -2.921 RESID 37 (R): CB 27.310 27.310 30.038 -2.728 RESID 37 (R): H 8.451 8.451 8.441 0.010 RESID 38 (S): N 118.720 118.720 115.698 3.022 RESID 38 (S): HA 4.176 4.176 4.317 -0.141 RESID 38 (S): CA 59.250 59.250 60.596 -1.346 RESID 38 (S): CB 67.411 67.411 62.742 4.669 RESID 38 (S): H 8.040 8.040 8.288 -0.248 RESID 39 (L): N 120.896 120.896 119.723 1.173 RESID 39 (L): HA 4.460 4.460 4.489 -0.029 RESID 39 (L): CA 51.330 51.330 54.862 -3.532 RESID 39 (L): CB 40.257 40.257 42.356 -2.099 RESID 39 (L): H 7.263 7.263 7.379 -0.116 RESID 40 (G): N 106.917 106.917 106.336 0.581 RESID 40 (G): CA 42.880 42.880 44.611 -1.731 RESID 40 (G): H 7.841 7.841 7.976 -0.135 RESID 41 (Q): N 117.171 117.171 118.925 -1.754 RESID 41 (Q): HA 4.243 4.243 4.193 0.050 RESID 41 (Q): CA 52.631 52.631 56.168 -3.537 RESID 41 (Q): CB 30.747 30.747 29.452 1.295 RESID 41 (Q): H 7.687 7.687 7.626 0.061 RESID 42 (N): N 116.423 116.423 119.803 -3.380 RESID 42 (N): HA 5.016 5.016 4.867 0.149 RESID 42 (N): CA 48.640 48.640 51.770 -3.130 RESID 42 (N): CB 36.591 36.591 39.461 -2.870 RESID 42 (N): H 8.601 8.601 8.549 0.052 RESID 44 (T): N 113.033 113.033 119.271 -6.238 RESID 44 (T): HA 4.279 4.279 4.636 -0.357 RESID 44 (T): CA 57.640 57.640 59.811 -2.171 RESID 44 (T): CB 68.328 68.328 71.986 -3.658 RESID 44 (T): H 8.711 8.711 7.727 0.984 RESID 45 (E): N 120.233 120.233 123.089 -2.856 RESID 45 (E): HA 3.892 3.892 4.178 -0.286 RESID 45 (E): CA 56.756 56.756 58.508 -1.752 RESID 45 (E): CB 26.393 26.393 29.366 -2.973 RESID 45 (E): H 8.781 8.781 8.965 -0.184 RESID 46 (A): N 120.833 120.833 122.031 -1.198 RESID 46 (A): HA 3.868 3.868 4.204 -0.336 RESID 46 (A): CA 52.310 52.310 54.413 -2.103 RESID 46 (A): CB 15.394 15.394 18.446 -3.052 RESID 46 (A): H 8.251 8.251 8.090 0.161 RESID 47 (E): N 118.672 118.672 118.321 0.351 RESID 47 (E): HA 3.965 3.965 4.179 -0.214 RESID 47 (E): CA 56.641 56.641 58.522 -1.881 RESID 47 (E): CB 26.623 26.623 29.666 -3.042 RESID 47 (E): H 7.668 7.668 8.430 -0.762 RESID 48 (L): N 119.645 119.645 118.444 1.201 RESID 48 (L): HA 3.892 3.892 4.107 -0.215 RESID 48 (L): CA 55.610 55.610 57.593 -1.983 RESID 48 (L): CB 39.340 39.340 41.597 -2.257 RESID 48 (L): H 8.244 8.244 7.700 0.544 RESID 49 (Q): N 117.446 117.446 117.448 -0.002 RESID 49 (Q): HA 3.892 3.892 4.231 -0.339 RESID 49 (Q): CA 56.756 56.756 57.752 -0.996 RESID 49 (Q): CB 26.508 26.508 28.946 -2.438 RESID 49 (Q): H 7.980 7.980 7.845 0.135 RESID 50 (D): N 118.733 118.733 120.157 -1.424 RESID 50 (D): HA 4.267 4.267 4.589 -0.322 RESID 50 (D): CA 54.700 54.700 56.909 -2.209 RESID 50 (D): CB 37.622 37.622 41.146 -3.524 RESID 50 (D): H 7.761 7.761 7.662 0.099 RESID 51 (M): N 118.996 118.996 118.428 0.568 RESID 51 (M): HA 3.892 3.892 4.430 -0.538 RESID 51 (M): CA 56.560 56.560 57.434 -0.874 RESID 51 (M): CB 29.601 29.601 32.847 -3.246 RESID 51 (M): H 7.900 7.900 8.479 -0.579 RESID 52 (I): N 118.833 118.833 120.085 -1.252 RESID 52 (I): HA 3.348 3.348 3.746 -0.398 RESID 52 (I): CA 62.484 62.484 64.130 -1.647 RESID 52 (I): CB 35.330 35.330 37.285 -1.955 RESID 52 (I): H 8.261 8.261 7.495 0.766 RESID 53 (N): N 117.296 117.296 116.774 0.522 RESID 53 (N): HA 4.243 4.243 4.453 -0.210 RESID 53 (N): CA 53.090 53.090 56.078 -2.988 RESID 53 (N): CB 35.330 35.330 38.742 -3.412 RESID 53 (N): H 8.186 8.186 8.484 -0.298 RESID 54 (E): N 117.133 117.133 117.504 -0.371 RESID 54 (E): HA 3.965 3.965 4.318 -0.353 RESID 54 (E): CA 56.412 56.412 58.263 -1.851 RESID 54 (E): CB 26.508 26.508 29.803 -3.295 RESID 54 (E): H 7.501 7.501 7.552 -0.051 RESID 55 (V): N 112.928 112.928 120.370 -7.442 RESID 55 (V): HA 4.194 4.194 4.085 0.109 RESID 55 (V): CA 59.505 59.505 66.015 -6.510 RESID 55 (V): CB 30.174 30.174 32.112 -1.938 RESID 55 (V): H 7.575 7.575 8.537 -0.962 RESID 56 (D): N 121.771 121.771 119.402 2.369 RESID 56 (D): HA 4.388 4.388 4.593 -0.205 RESID 56 (D): CA 50.990 50.990 54.452 -3.462 RESID 56 (D): CB 36.820 36.820 39.484 -2.664 RESID 56 (D): H 8.401 8.401 7.955 0.446 RESID 57 (A): N 124.771 124.771 121.090 3.681 RESID 57 (A): HA 4.001 4.001 4.296 -0.295 RESID 57 (A): CA 52.402 52.402 53.120 -0.718 RESID 57 (A): CB 15.280 15.280 19.316 -4.036 RESID 57 (A): H 8.097 8.097 7.925 0.172 RESID 58 (D): N 114.518 114.518 119.200 -4.682 RESID 58 (D): HA 4.400 4.400 4.580 -0.180 RESID 58 (D): CA 50.798 50.798 54.540 -3.742 RESID 58 (D): CB 36.934 36.934 42.266 -5.332 RESID 58 (D): H 8.376 8.376 7.649 0.727 RESID 59 (G): N 108.798 108.798 106.432 2.366 RESID 59 (G): CA 44.490 44.490 45.775 -1.285 RESID 59 (G): H 7.827 7.827 8.829 -1.002 RESID 60 (N): N 119.696 119.696 117.533 2.163 RESID 60 (N): HA 4.688 4.688 4.844 -0.156 RESID 60 (N): CA 51.943 51.943 53.075 -1.132 RESID 60 (N): CB 38.424 38.424 39.128 -0.704 RESID 60 (N): H 9.253 9.253 8.444 0.809 RESID 61 (G): N 110.108 110.108 107.855 2.253 RESID 61 (G): CA 42.870 42.870 45.703 -2.833 RESID 61 (G): H 10.004 10.004 8.761 1.243 RESID 62 (T): N 110.533 110.533 110.964 -0.431 RESID 62 (T): HA 4.629 4.629 5.181 -0.552 RESID 62 (T): CA 59.162 59.162 60.106 -0.944 RESID 62 (T): CB 67.526 67.526 73.022 -5.496 RESID 62 (T): H 7.481 7.481 7.546 -0.065 RESID 63 (I): N 118.533 118.533 120.624 -2.091 RESID 63 (I): HA 3.783 3.783 3.308 0.475 RESID 63 (I): CA 60.537 60.537 59.865 0.672 RESID 63 (I): CB 36.018 36.018 39.832 -3.814 RESID 63 (I): H 8.820 8.820 8.011 0.809 RESID 64 (D): N 122.928 122.928 127.891 -4.963 RESID 64 (D): HA 4.327 4.327 5.119 -0.792 RESID 64 (D): CA 51.027 51.027 54.417 -3.390 RESID 64 (D): CB 37.278 37.278 44.068 -6.790 RESID 64 (D): H 8.380 8.380 9.002 -0.622 RESID 65 (F): N 118.559 118.559 118.698 -0.139 RESID 65 (F): HA 3.880 3.880 5.084 -1.204 RESID 65 (F): CA 56.870 56.870 61.417 -4.547 RESID 65 (F): CB 33.497 33.497 36.265 -2.768 RESID 65 (F): H 8.559 8.559 9.170 -0.611 RESID 67 (E): N 117.546 117.546 115.203 2.343 RESID 67 (E): HA 3.904 3.904 4.214 -0.310 RESID 67 (E): CA 56.870 56.870 57.578 -0.708 RESID 67 (E): CB 26.623 26.623 29.979 -3.356 RESID 67 (E): H 7.995 7.995 8.229 -0.234 RESID 68 (F): N 122.032 122.032 118.926 3.106 RESID 68 (F): HA 3.904 3.904 4.369 -0.465 RESID 68 (F): CA 59.047 59.047 61.602 -2.555 RESID 68 (F): CB 36.934 36.934 39.720 -2.786 RESID 68 (F): H 8.377 8.377 7.714 0.663 RESID 69 (L): N 118.488 118.488 119.238 -0.750 RESID 69 (L): HA 3.179 3.179 3.638 -0.459 RESID 69 (L): CA 55.158 55.158 57.828 -2.670 RESID 69 (L): CB 38.195 38.195 41.214 -3.019 RESID 69 (L): H 8.393 8.393 7.323 1.070 RESID 70 (T): N 115.208 115.208 114.686 0.522 RESID 70 (T): HA 3.638 3.638 3.860 -0.222 RESID 70 (T): CA 63.630 63.630 66.681 -3.051 RESID 70 (T): CB 65.578 65.578 68.245 -2.667 RESID 70 (T): H 7.658 7.658 8.143 -0.485 RESID 71 (M): N 121.221 121.221 119.435 1.786 RESID 71 (M): HA 3.892 3.892 4.185 -0.293 RESID 71 (M): CA 56.303 56.303 58.719 -2.416 RESID 71 (M): CB 29.831 29.831 32.474 -2.643 RESID 71 (M): H 7.653 7.653 7.461 0.192 RESID 72 (M): N 117.459 117.459 116.969 0.490 RESID 72 (M): HA 3.892 3.892 4.399 -0.507 RESID 72 (M): CA 53.777 53.777 56.322 -2.545 RESID 72 (M): CB 29.029 29.029 31.694 -2.665 RESID 72 (M): H 7.956 7.956 7.568 0.388 RESID 73 (A): N 120.856 120.856 122.156 -1.300 RESID 73 (A): HA 3.868 3.868 4.233 -0.365 RESID 73 (A): CA 52.402 52.402 54.531 -2.129 RESID 73 (A): CB 15.280 15.280 18.946 -3.666 RESID 73 (A): H 8.230 8.230 8.254 -0.024 RESID 74 (R): N 116.530 116.530 117.000 -0.470 RESID 74 (R): HA 3.892 3.892 4.352 -0.460 RESID 74 (R): CA 56.297 56.297 58.264 -1.967 RESID 74 (R): CB 27.997 27.997 30.174 -2.177 RESID 74 (R): H 7.409 7.409 8.158 -0.749 RESID 75 (K): N 118.008 118.008 119.274 -1.266 RESID 75 (K): HA 3.965 3.965 4.276 -0.311 RESID 75 (K): CA 55.495 55.495 58.595 -3.100 RESID 75 (K): CB 26.279 26.279 32.234 -5.955 RESID 75 (K): H 7.657 7.657 7.848 -0.191 RESID 76 (M): N 117.646 117.646 112.736 4.910 RESID 76 (M): HA 4.146 4.146 4.723 -0.577 RESID 76 (M): CA 53.947 53.947 56.821 -2.874 RESID 76 (M): CB 29.487 29.487 34.195 -4.708 RESID 76 (M): H 7.883 7.883 7.368 0.515 RESID 77 (K): N 120.334 120.334 118.380 1.954 RESID 77 (K): HA 3.941 3.941 4.165 -0.224 RESID 77 (K): CA 56.526 56.526 58.297 -1.771 RESID 77 (K): CB 27.425 27.425 32.844 -5.419 RESID 77 (K): H 7.658 7.658 7.961 -0.303 RESID 78 (D): N 121.733 121.733 117.301 4.432 RESID 78 (D): HA 4.194 4.194 4.640 -0.446 RESID 78 (D): CA 52.516 52.516 55.517 -3.001 RESID 78 (D): CB 40.028 40.028 41.865 -1.837 RESID 78 (D): H 8.212 8.212 7.735 0.477 RESID 79 (T): N 114.651 114.651 116.049 -1.398 RESID 79 (T): HA 4.170 4.170 4.118 0.052 RESID 79 (T): CA 59.391 59.391 62.736 -3.345 RESID 79 (T): CB 67.067 67.067 68.826 -1.759 RESID 79 (T): H 8.048 8.048 7.861 0.187 RESID 80 (D): N 122.484 122.484 126.994 -4.510 RESID 80 (D): HA 4.363 4.363 4.517 -0.154 RESID 80 (D): CA 50.850 50.850 55.029 -4.179 RESID 80 (D): CB 36.705 36.705 42.613 -5.908 RESID 80 (D): H 8.432 8.432 8.168 0.264 RESID 81 (S): N 117.135 117.135 116.181 0.954 RESID 81 (S): HA 4.267 4.267 4.466 -0.199 RESID 81 (S): CA 56.870 56.870 60.287 -3.417 RESID 81 (S): CB 60.884 60.884 63.223 -2.339 RESID 81 (S): H 8.403 8.403 8.638 -0.235 RESID 82 (E): N 121.723 121.723 120.866 0.857 RESID 82 (E): HA 3.883 3.883 4.295 -0.412 RESID 82 (E): CA 56.707 56.707 59.120 -2.413 RESID 82 (E): CB 29.831 29.831 29.542 0.289 RESID 82 (E): H 8.443 8.443 7.858 0.585 RESID 83 (E): N 119.259 119.259 118.680 0.579 RESID 83 (E): HA 3.883 3.883 4.171 -0.288 RESID 83 (E): CA 56.606 56.606 58.872 -2.266 RESID 83 (E): CB 29.364 29.364 29.308 0.056 RESID 83 (E): H 8.118 8.118 8.653 -0.535 RESID 84 (E): N 118.060 118.060 117.545 0.515 RESID 84 (E): HA 3.871 3.871 4.374 -0.503 RESID 84 (E): CA 56.606 56.606 58.327 -1.721 RESID 84 (E): CB 25.817 25.817 29.658 -3.841 RESID 84 (E): H 8.212 8.212 7.800 0.412 RESID 85 (I): N 120.736 120.736 117.594 3.142 RESID 85 (I): HA 3.678 3.678 4.117 -0.439 RESID 85 (I): CA 62.484 62.484 64.604 -2.120 RESID 85 (I): CB 35.445 35.445 38.543 -3.098 RESID 85 (I): H 7.964 7.964 7.298 0.666 RESID 86 (R): N 121.452 121.452 119.839 1.613 RESID 86 (R): HA 3.989 3.989 4.298 -0.309 RESID 86 (R): CA 56.985 56.985 59.276 -2.291 RESID 86 (R): CB 26.856 26.856 29.457 -2.601 RESID 86 (R): H 8.351 8.351 8.075 0.276 RESID 87 (E): N 118.288 118.288 119.845 -1.557 RESID 87 (E): HA 3.861 3.861 4.280 -0.419 RESID 87 (E): CA 56.606 56.606 58.544 -1.938 RESID 87 (E): CB 25.817 25.817 29.534 -3.717 RESID 87 (E): H 8.238 8.238 7.886 0.352 RESID 88 (A): N 120.408 120.408 122.391 -1.983 RESID 88 (A): HA 4.013 4.013 4.194 -0.181 RESID 88 (A): CA 52.263 52.263 54.983 -2.720 RESID 88 (A): CB 15.080 15.080 18.488 -3.408 RESID 88 (A): H 7.960 7.960 8.392 -0.432 RESID 89 (F): N 118.123 118.123 116.612 1.511 RESID 89 (F): HA 3.058 3.058 4.193 -1.135 RESID 89 (F): CA 59.703 59.703 59.023 0.680 RESID 89 (F): CB 36.774 36.774 39.081 -2.307 RESID 89 (F): H 8.498 8.498 7.404 1.094 RESID 90 (R): N 116.002 116.002 118.750 -2.748 RESID 90 (R): HA 3.892 3.892 3.707 0.185 RESID 90 (R): CA 56.168 56.168 57.274 -1.106 RESID 90 (R): CB 27.654 27.654 30.172 -2.518 RESID 90 (R): H 7.860 7.860 7.469 0.391 RESID 91 (V): N 118.008 118.008 117.816 0.192 RESID 91 (V): HA 3.243 3.243 3.929 -0.686 RESID 91 (V): CA 63.357 63.357 65.261 -1.904 RESID 91 (V): CB 28.444 28.444 32.426 -3.982 RESID 91 (V): H 7.300 7.300 7.667 -0.367 RESID 92 (F): N 113.024 113.024 115.388 -2.364 RESID 92 (F): HA 3.967 3.967 4.358 -0.391 RESID 92 (F): CA 57.558 57.558 58.645 -1.087 RESID 92 (F): CB 38.838 38.838 40.417 -1.579 RESID 92 (F): H 6.805 6.805 7.953 -1.148 RESID 93 (D): N 116.393 116.393 120.034 -3.641 RESID 93 (D): HA 4.496 4.496 4.409 0.087 RESID 93 (D): CA 49.525 49.525 55.213 -5.688 RESID 93 (D): CB 35.788 35.788 40.502 -4.714 RESID 93 (D): H 8.018 8.018 7.655 0.363 RESID 94 (K): N 125.158 125.158 124.211 0.947 RESID 94 (K): HA 3.892 3.892 4.076 -0.184 RESID 94 (K): CA 56.183 56.183 58.280 -2.097 RESID 94 (K): CB 29.945 29.945 32.922 -2.977 RESID 94 (K): H 7.721 7.721 7.877 -0.156 RESID 95 (D): N 113.893 113.893 117.388 -3.495 RESID 95 (D): HA 4.415 4.415 4.485 -0.070 RESID 95 (D): CA 50.683 50.683 54.753 -4.070 RESID 95 (D): CB 36.774 36.774 40.353 -3.579 RESID 95 (D): H 8.156 8.156 8.285 -0.129 RESID 96 (G): N 108.799 108.799 106.104 2.695 RESID 96 (G): CA 44.344 44.344 46.240 -1.896 RESID 96 (G): H 7.717 7.717 8.438 -0.721 RESID 97 (N): N 119.381 119.381 118.091 1.290 RESID 97 (N): HA 4.500 4.500 4.809 -0.309 RESID 97 (N): CA 49.916 49.916 52.899 -2.983 RESID 97 (N): CB 35.183 35.183 39.149 -3.966 RESID 97 (N): H 8.312 8.312 8.208 0.104 RESID 98 (G): N 112.330 112.330 106.595 5.735 RESID 98 (G): CA 42.434 42.434 45.474 -3.040 RESID 98 (G): H 10.555 10.555 8.001 2.554 RESID 99 (Y): N 116.075 116.075 119.807 -3.732 RESID 99 (Y): HA 4.871 4.871 4.762 0.109 RESID 99 (Y): CA 53.582 53.582 55.946 -2.364 RESID 99 (Y): CB 39.981 39.981 39.144 0.837 RESID 99 (Y): H 7.650 7.650 7.535 0.115 RESID 100 (I): N 126.834 126.834 126.151 0.683 RESID 100 (I): HA 4.493 4.493 4.231 0.262 RESID 100 (I): CA 58.616 58.616 61.426 -2.810 RESID 100 (I): CB 35.903 35.903 36.994 -1.091 RESID 100 (I): H 10.037 10.037 8.680 1.357 RESID 101 (S): N 123.486 123.486 122.945 0.541 RESID 101 (S): HA 4.738 4.738 4.712 0.026 RESID 101 (S): CA 52.897 52.897 57.114 -4.217 RESID 101 (S): CB 64.134 64.134 64.599 -0.465 RESID 101 (S): H 8.904 8.904 8.065 0.839 RESID 102 (A): N 122.796 122.796 123.354 -0.558 RESID 102 (A): HA 3.747 3.747 4.077 -0.330 RESID 102 (A): CA 53.093 53.093 54.833 -1.740 RESID 102 (A): CB 15.114 15.114 18.290 -3.176 RESID 102 (A): H 9.246 9.246 9.205 0.041 RESID 103 (A): N 118.362 118.362 119.592 -1.230 RESID 103 (A): HA 3.861 3.861 4.203 -0.342 RESID 103 (A): CA 52.409 52.409 54.228 -1.819 RESID 103 (A): CB 15.456 15.456 19.009 -3.553 RESID 103 (A): H 8.214 8.214 8.394 -0.180 RESID 104 (E): N 120.187 120.187 120.416 -0.229 RESID 104 (E): HA 3.904 3.904 4.134 -0.230 RESID 104 (E): CA 56.563 56.563 58.505 -1.942 RESID 104 (E): CB 26.400 26.400 29.489 -3.089 RESID 104 (E): H 7.864 7.864 7.795 0.069 RESID 105 (L): N 121.050 121.050 120.366 0.684 RESID 105 (L): HA 3.892 3.892 4.019 -0.127 RESID 105 (L): CA 55.732 55.732 58.080 -2.348 RESID 105 (L): CB 39.340 39.340 42.217 -2.877 RESID 105 (L): H 8.341 8.341 8.823 -0.482 RESID 106 (R): N 118.494 118.494 119.129 -0.635 RESID 106 (R): HA 3.904 3.904 4.035 -0.131 RESID 106 (R): CA 55.724 55.724 58.810 -3.086 RESID 106 (R): CB 29.945 29.945 29.113 0.833 RESID 106 (R): H 8.852 8.852 7.683 1.169 RESID 107 (H): N 118.921 118.921 119.108 -0.187 RESID 107 (H): HA 3.876 3.876 4.400 -0.524 RESID 107 (H): CA 56.807 56.807 59.251 -2.444 RESID 107 (H): CB 27.198 27.198 29.742 -2.544 RESID 107 (H): H 8.045 8.045 8.382 -0.337 RESID 108 (V): N 118.991 118.991 120.782 -1.791 RESID 108 (V): HA 3.385 3.385 3.402 -0.017 RESID 108 (V): CA 64.285 64.285 66.606 -2.321 RESID 108 (V): CB 28.908 28.908 31.452 -2.544 RESID 108 (V): H 7.766 7.766 8.649 -0.883 RESID 109 (M): N 115.789 115.789 119.192 -3.403 RESID 109 (M): HA 4.139 4.139 3.962 0.177 RESID 109 (M): CA 54.461 54.461 59.742 -5.281 RESID 109 (M): CB 29.706 29.706 32.424 -2.718 RESID 109 (M): H 8.333 8.333 8.498 -0.165 RESID 110 (T): N 116.700 116.700 113.211 3.489 RESID 110 (T): HA 3.935 3.935 4.168 -0.233 RESID 110 (T): CA 63.845 63.845 65.745 -1.900 RESID 110 (T): CB 66.072 66.072 68.188 -2.116 RESID 110 (T): H 8.603 8.603 8.292 0.311 RESID 111 (N): N 123.354 123.354 118.983 4.371 RESID 111 (N): HA 4.242 4.242 4.568 -0.326 RESID 111 (N): CA 53.093 53.093 55.639 -2.546 RESID 111 (N): CB 35.292 35.292 38.807 -3.515 RESID 111 (N): H 7.991 7.991 7.333 0.658 RESID 112 (L): N 118.291 118.291 116.230 2.061 RESID 112 (L): HA 4.182 4.182 4.214 -0.032 RESID 112 (L): CA 52.653 52.653 56.487 -3.834 RESID 112 (L): CB 39.738 39.738 42.837 -3.099 RESID 112 (L): H 7.754 7.754 7.955 -0.201 RESID 113 (G): N 106.894 106.894 103.432 3.462 RESID 113 (G): CA 42.536 42.536 44.467 -1.931 RESID 113 (G): H 7.778 7.778 8.154 -0.376 RESID 114 (E): N 119.776 119.776 121.354 -1.578 RESID 114 (E): HA 4.267 4.267 4.487 -0.220 RESID 114 (E): CA 52.067 52.067 55.202 -3.135 RESID 114 (E): CB 26.616 26.616 32.205 -5.588 RESID 114 (E): H 7.957 7.957 8.507 -0.550 RESID 115 (K): N 124.429 124.429 121.208 3.221 RESID 115 (K): HA 4.255 4.255 4.468 -0.213 RESID 115 (K): CA 52.848 52.848 55.488 -2.640 RESID 115 (K): CB 30.518 30.518 33.656 -3.138 RESID 115 (K): H 8.591 8.591 8.380 0.211 RESID 116 (L): N 124.724 124.724 125.073 -0.349 RESID 116 (L): HA 4.690 4.690 4.825 -0.135 RESID 116 (L): CA 51.089 51.089 54.084 -2.995 RESID 116 (L): CB 42.588 42.588 44.866 -2.278 RESID 116 (L): H 8.066 8.066 8.454 -0.388 RESID 117 (T): N 113.912 113.912 118.228 -4.316 RESID 117 (T): HA 4.302 4.302 4.366 -0.064 RESID 117 (T): CA 57.834 57.834 61.854 -4.020 RESID 117 (T): CB 68.580 68.580 70.681 -2.101 RESID 117 (T): H 9.165 9.165 8.918 0.247 RESID 118 (D): N 120.787 120.787 120.648 0.139 RESID 118 (D): HA 4.061 4.061 4.460 -0.399 RESID 118 (D): CA 55.243 55.243 57.958 -2.715 RESID 118 (D): CB 37.002 37.002 40.966 -3.964 RESID 118 (D): H 8.860 8.860 8.786 0.074 RESID 119 (E): N 119.091 119.091 117.856 1.235 RESID 119 (E): HA 3.892 3.892 4.502 -0.610 RESID 119 (E): CA 57.149 57.149 57.391 -0.242 RESID 119 (E): CB 25.931 25.931 29.383 -3.452 RESID 119 (E): H 8.618 8.618 8.572 0.046 RESID 120 (E): N 120.037 120.037 117.582 2.455 RESID 120 (E): HA 3.880 3.880 4.223 -0.343 RESID 120 (E): CA 56.319 56.319 57.712 -1.393 RESID 120 (E): CB 25.830 25.830 29.784 -3.954 RESID 120 (E): H 7.659 7.659 8.439 -0.780 RESID 121 (V): N 122.512 122.512 115.021 7.491 RESID 121 (V): HA 3.385 3.385 4.086 -0.701 RESID 121 (V): CA 64.090 64.090 63.655 0.435 RESID 121 (V): CB 28.680 28.680 31.826 -3.146 RESID 121 (V): H 7.887 7.887 7.366 0.521 RESID 122 (D): N 119.993 119.993 120.561 -0.568 RESID 122 (D): HA 4.157 4.157 4.467 -0.310 RESID 122 (D): CA 54.901 54.901 55.514 -0.613 RESID 122 (D): CB 37.572 37.572 39.155 -1.583 RESID 122 (D): H 7.973 7.973 8.587 -0.614 RESID 123 (E): N 119.521 119.521 114.593 4.928 RESID 123 (E): HA 3.880 3.880 4.492 -0.612 RESID 123 (E): CA 56.612 56.612 56.159 0.453 RESID 123 (E): CB 26.172 26.172 30.352 -4.180 RESID 123 (E): H 7.903 7.903 8.087 -0.184 RESID 124 (M): N 118.961 118.961 119.672 -0.711 RESID 124 (M): HA 3.892 3.892 4.420 -0.528 RESID 124 (M): CA 56.905 56.905 58.324 -1.419 RESID 124 (M): CB 29.250 29.250 33.716 -4.466 RESID 124 (M): H 7.496 7.496 7.946 -0.450 RESID 125 (I): N 117.801 117.801 118.584 -0.783 RESID 125 (I): HA 3.409 3.409 3.952 -0.543 RESID 125 (I): CA 60.131 60.131 64.167 -4.036 RESID 125 (I): CB 33.240 33.240 38.229 -4.989 RESID 125 (I): H 7.762 7.762 7.498 0.264 RESID 126 (R): N 117.729 117.729 118.660 -0.931 RESID 126 (R): HA 3.883 3.883 4.031 -0.148 RESID 126 (R): CA 56.673 56.673 59.624 -2.951 RESID 126 (R): CB 29.478 29.478 29.909 -0.430 RESID 126 (R): H 8.055 8.055 8.682 -0.627 RESID 127 (E): N 117.539 117.539 115.782 1.757 RESID 127 (E): HA 3.861 3.861 4.223 -0.362 RESID 127 (E): CA 56.319 56.319 57.903 -1.584 RESID 127 (E): CB 26.286 26.286 29.506 -3.220 RESID 127 (E): H 7.700 7.700 8.208 -0.508 RESID 128 (A): N 116.677 116.677 121.038 -4.361 RESID 128 (A): HA 4.500 4.500 4.355 0.145 RESID 128 (A): CA 48.205 48.205 52.472 -4.267 RESID 128 (A): CB 19.633 19.633 20.609 -0.976 RESID 128 (A): H 7.223 7.223 7.455 -0.232 RESID 129 (D): N 118.030 118.030 119.296 -1.266 RESID 129 (D): HA 4.460 4.460 4.786 -0.326 RESID 129 (D): CA 51.485 51.485 56.027 -4.542 RESID 129 (D): CB 38.195 38.195 40.856 -2.661 RESID 129 (D): H 7.895 7.895 8.488 -0.593 RESID 130 (I): N 127.693 127.693 126.279 1.414 RESID 130 (I): HA 3.797 3.797 4.017 -0.220 RESID 130 (I): CA 60.522 60.522 63.257 -2.735 RESID 130 (I): CB 36.090 36.090 38.659 -2.569 RESID 130 (I): H 8.148 8.148 8.720 -0.572 RESID 131 (D): N 116.409 116.409 118.704 -2.295 RESID 131 (D): HA 4.376 4.376 4.688 -0.312 RESID 131 (D): CA 51.187 51.187 54.209 -3.022 RESID 131 (D): CB 37.468 37.468 42.257 -4.789 RESID 131 (D): H 8.288 8.288 7.913 0.375 RESID 132 (G): N 108.363 108.363 108.607 -0.244 RESID 132 (G): CA 44.638 44.638 45.684 -1.046 RESID 132 (G): H 7.630 7.630 8.232 -0.602 RESID 133 (D): N 120.183 120.183 120.427 -0.244 RESID 133 (D): HA 4.329 4.329 4.583 -0.254 RESID 133 (D): CA 50.942 50.942 54.782 -3.840 RESID 133 (D): CB 37.458 37.458 41.707 -4.249 RESID 133 (D): H 8.298 8.298 8.677 -0.379 RESID 134 (G): N 112.149 112.149 109.187 2.962 RESID 134 (G): CA 43.122 43.122 45.037 -1.915 RESID 134 (G): H 10.079 10.079 8.309 1.770 RESID 135 (Q): N 115.069 115.069 117.911 -2.842 RESID 135 (Q): HA 4.844 4.844 4.592 0.252 RESID 135 (Q): CA 50.454 50.454 54.620 -4.166 RESID 135 (Q): CB 30.614 30.614 31.913 -1.299 RESID 135 (Q): H 7.922 7.922 7.688 0.234 RESID 136 (V): N 125.107 125.107 127.169 -2.062 RESID 136 (V): HA 5.096 5.096 4.757 0.339 RESID 136 (V): CA 58.713 58.713 62.437 -3.724 RESID 136 (V): CB 31.416 31.416 32.545 -1.129 RESID 136 (V): H 9.046 9.046 8.733 0.313 RESID 137 (N): N 128.858 128.858 126.343 2.515 RESID 137 (N): HA 5.226 5.226 5.014 0.212 RESID 137 (N): CA 48.352 48.352 52.245 -3.893 RESID 137 (N): CB 35.640 35.640 39.391 -3.751 RESID 137 (N): H 9.458 9.458 9.271 0.187 RESID 138 (Y): N 118.481 118.481 119.993 -1.512 RESID 138 (Y): HA 3.603 3.603 4.289 -0.686 RESID 138 (Y): CA 59.669 59.669 62.761 -3.092 RESID 138 (Y): CB 37.572 37.572 38.100 -0.528 RESID 138 (Y): H 8.235 8.235 9.130 -0.895 RESID 139 (E): N 118.474 118.474 118.779 -0.305 RESID 139 (E): HA 3.868 3.868 4.161 -0.293 RESID 139 (E): CA 57.540 57.540 59.388 -1.848 RESID 139 (E): CB 26.274 26.274 28.957 -2.683 RESID 139 (E): H 8.067 8.067 9.049 -0.982 RESID 140 (E): N 119.279 119.279 118.487 0.792 RESID 140 (E): HA 3.880 3.880 4.286 -0.406 RESID 140 (E): CA 56.025 56.025 58.273 -2.248 RESID 140 (E): CB 26.274 26.274 29.803 -3.529 RESID 140 (E): H 8.742 8.742 8.621 0.121 RESID 141 (F): N 124.141 124.141 119.914 4.227 RESID 141 (F): HA 3.602 3.602 4.257 -0.655 RESID 141 (F): CA 59.447 59.447 60.242 -0.795 RESID 141 (F): CB 37.686 37.686 39.488 -1.802 RESID 141 (F): H 8.593 8.593 7.730 0.863 RESID 142 (V): N 118.383 118.383 118.244 0.139 RESID 142 (V): HA 2.986 2.986 3.781 -0.795 RESID 142 (V): CA 64.432 64.432 65.411 -0.979 RESID 142 (V): CB 28.908 28.908 32.015 -3.107 RESID 142 (V): H 8.776 8.776 8.129 0.647 RESID 143 (Q): N 119.891 119.891 119.959 -0.068 RESID 143 (Q): HA 3.671 3.671 3.987 -0.316 RESID 143 (Q): CA 56.514 56.514 58.886 -2.372 RESID 143 (Q): CB 25.246 25.246 28.604 -3.358 RESID 143 (Q): H 7.787 7.787 7.824 -0.037 RESID 144 (M): N 118.429 118.429 115.820 2.609 RESID 144 (M): HA 3.892 3.892 4.113 -0.221 RESID 144 (M): CA 55.683 55.683 58.707 -3.024 RESID 144 (M): CB 28.110 28.110 31.911 -3.801 RESID 144 (M): H 7.450 7.450 7.838 -0.388 RESID 145 (M): N 114.145 114.145 117.070 -2.925 RESID 145 (M): HA 3.905 3.905 4.359 -0.454 RESID 145 (M): CA 53.630 53.630 57.312 -3.682 RESID 145 (M): CB 29.592 29.592 32.550 -2.958 RESID 145 (M): H 7.724 7.724 8.082 -0.358 RESID 146 (T): N 108.482 108.482 110.182 -1.700 RESID 146 (T): HA 4.170 4.170 4.429 -0.259 RESID 146 (T): CA 59.251 59.251 62.174 -2.923 RESID 146 (T): CB 67.896 67.896 70.079 -2.183 RESID 146 (T): H 7.700 7.700 7.538 0.162 RESID 147 (A): N 126.469 126.469 125.002 1.467 RESID 147 (A): HA 4.095 4.095 4.078 0.017 RESID 147 (A): CA 50.307 50.307 54.073 -3.766 RESID 147 (A): CB 16.336 16.336 19.123 -2.787 RESID 147 (A): H 7.291 7.291 8.844 -1.553 N HA C CA CB H RESID 4 (L): 1.267 -0.272 ----- -2.889 -1.038 -0.100 RESID 5 (T): 3.346 -0.253 ----- -1.118 -2.690 0.934 RESID 6 (E): 0.119 -0.082 ----- -2.853 -2.794 0.095 RESID 7 (E): 0.883 -0.045 ----- -2.183 -2.459 0.255 RESID 8 (Q): 0.705 -0.191 ----- -1.166 -1.761 -0.089 RESID 9 (I): -0.414 -0.453 ----- 0.381 -1.417 0.865 RESID 10 (A): -1.175 -0.194 ----- -1.706 -4.301 -0.681 RESID 11 (E): 6.115 -0.873 ----- 0.052 -4.424 -0.068 RESID 12 (F): -1.359 0.572 ----- -5.382 -5.079 0.776 RESID 13 (K): 2.574 -0.028 ----- -1.620 -2.373 1.477 RESID 14 (E): -0.492 -0.211 ----- -2.403 -2.740 0.461 RESID 15 (A): -1.255 0.031 ----- -2.013 -1.974 -0.870 RESID 16 (F): 2.419 -0.577 ----- 0.680 -2.811 0.916 RESID 17 (S): -4.508 -0.531 ----- -2.156 -2.940 0.117 RESID 18 (L): -0.369 -0.477 ----- -1.829 -3.564 -1.178 RESID 19 (F): 1.059 -0.623 ----- -1.265 -7.589 -0.307 RESID 20 (D): 0.373 0.035 ----- -3.178 -2.033 -0.937 RESID 21 (K): 2.096 -0.435 ----- -1.964 -2.851 -0.089 RESID 22 (D): -2.030 -0.189 ----- -3.749 -4.123 0.413 RESID 23 (G): 2.929 ----- ----- -1.530 ----- -0.123 RESID 24 (D): 0.418 -0.250 ----- -3.070 -3.363 0.676 RESID 25 (G): 2.627 ----- ----- -3.492 ----- 1.637 RESID 26 (T): -7.569 0.943 ----- -4.226 0.267 -0.432 RESID 27 (I): -9.779 -0.571 ----- -0.221 -4.655 0.542 RESID 28 (T): -4.131 0.419 ----- -4.413 -1.460 -0.007 RESID 29 (T): -4.935 0.002 ----- -1.941 -2.723 0.015 RESID 30 (K): -2.195 0.042 ----- -3.438 -2.678 -1.113 RESID 31 (E): 3.055 -0.188 ----- 0.486 -4.003 -0.245 RESID 32 (L): -2.196 0.059 ----- -2.261 -2.100 -0.290 RESID 33 (G): -0.290 ----- ----- -1.906 ----- 0.714 RESID 34 (T): -0.339 -0.220 ----- -1.985 -2.859 0.072 RESID 35 (V): 0.995 -0.500 ----- -1.738 -2.101 0.476 RESID 36 (M): 0.027 -0.419 ----- -0.108 -6.095 0.385 RESID 37 (R): 1.571 -0.379 ----- -2.921 -2.728 0.010 RESID 38 (S): 3.022 -0.141 ----- -1.346 4.669 -0.248 RESID 39 (L): 1.173 -0.029 ----- -3.532 -2.099 -0.116 RESID 40 (G): 0.581 ----- ----- -1.731 ----- -0.135 RESID 41 (Q): -1.754 0.050 ----- -3.537 1.295 0.061 RESID 42 (N): -3.380 0.149 ----- -3.130 -2.870 0.052 RESID 44 (T): -6.238 -0.357 ----- -2.171 -3.658 0.984 RESID 45 (E): -2.856 -0.286 ----- -1.752 -2.973 -0.184 RESID 46 (A): -1.198 -0.336 ----- -2.103 -3.052 0.161 RESID 47 (E): 0.351 -0.214 ----- -1.881 -3.042 -0.762 RESID 48 (L): 1.201 -0.215 ----- -1.983 -2.257 0.544 RESID 49 (Q): -0.002 -0.339 ----- -0.996 -2.438 0.135 RESID 50 (D): -1.424 -0.322 ----- -2.209 -3.524 0.099 RESID 51 (M): 0.568 -0.538 ----- -0.874 -3.246 -0.579 RESID 52 (I): -1.252 -0.398 ----- -1.647 -1.955 0.766 RESID 53 (N): 0.522 -0.210 ----- -2.988 -3.412 -0.298 RESID 54 (E): -0.371 -0.353 ----- -1.851 -3.295 -0.051 RESID 55 (V): -7.442 0.109 ----- -6.510 -1.938 -0.962 RESID 56 (D): 2.369 -0.205 ----- -3.462 -2.664 0.446 RESID 57 (A): 3.681 -0.295 ----- -0.718 -4.036 0.172 RESID 58 (D): -4.682 -0.180 ----- -3.742 -5.332 0.727 RESID 59 (G): 2.366 ----- ----- -1.285 ----- -1.002 RESID 60 (N): 2.163 -0.156 ----- -1.132 -0.704 0.809 RESID 61 (G): 2.253 ----- ----- -2.833 ----- 1.243 RESID 62 (T): -0.431 -0.552 ----- -0.944 -5.496 -0.065 RESID 63 (I): -2.091 0.475 ----- 0.672 -3.814 0.809 RESID 64 (D): -4.963 -0.792 ----- -3.390 -6.790 -0.622 RESID 65 (F): -0.139 -1.204 ----- -4.547 -2.768 -0.611 RESID 67 (E): 2.343 -0.310 ----- -0.708 -3.356 -0.234 RESID 68 (F): 3.106 -0.465 ----- -2.555 -2.786 0.663 RESID 69 (L): -0.750 -0.459 ----- -2.670 -3.019 1.070 RESID 70 (T): 0.522 -0.222 ----- -3.051 -2.667 -0.485 RESID 71 (M): 1.786 -0.293 ----- -2.416 -2.643 0.192 RESID 72 (M): 0.490 -0.507 ----- -2.545 -2.665 0.388 RESID 73 (A): -1.300 -0.365 ----- -2.129 -3.666 -0.024 RESID 74 (R): -0.470 -0.460 ----- -1.967 -2.177 -0.749 RESID 75 (K): -1.266 -0.311 ----- -3.100 -5.955 -0.191 RESID 76 (M): 4.910 -0.577 ----- -2.874 -4.708 0.515 RESID 77 (K): 1.954 -0.224 ----- -1.771 -5.419 -0.303 RESID 78 (D): 4.432 -0.446 ----- -3.001 -1.837 0.477 RESID 79 (T): -1.398 0.052 ----- -3.345 -1.759 0.187 RESID 80 (D): -4.510 -0.154 ----- -4.179 -5.908 0.264 RESID 81 (S): 0.954 -0.199 ----- -3.417 -2.339 -0.235 RESID 82 (E): 0.857 -0.412 ----- -2.413 0.289 0.585 RESID 83 (E): 0.579 -0.288 ----- -2.266 0.056 -0.535 RESID 84 (E): 0.515 -0.503 ----- -1.721 -3.841 0.412 RESID 85 (I): 3.142 -0.439 ----- -2.120 -3.098 0.666 RESID 86 (R): 1.613 -0.309 ----- -2.291 -2.601 0.276 RESID 87 (E): -1.557 -0.419 ----- -1.938 -3.717 0.352 RESID 88 (A): -1.983 -0.181 ----- -2.720 -3.408 -0.432 RESID 89 (F): 1.511 -1.135 ----- 0.680 -2.307 1.094 RESID 90 (R): -2.748 0.185 ----- -1.106 -2.518 0.391 RESID 91 (V): 0.192 -0.686 ----- -1.904 -3.982 -0.367 RESID 92 (F): -2.364 -0.391 ----- -1.087 -1.579 -1.148 RESID 93 (D): -3.641 0.087 ----- -5.688 -4.714 0.363 RESID 94 (K): 0.947 -0.184 ----- -2.097 -2.977 -0.156 RESID 95 (D): -3.495 -0.070 ----- -4.070 -3.579 -0.129 RESID 96 (G): 2.695 ----- ----- -1.896 ----- -0.721 RESID 97 (N): 1.290 -0.309 ----- -2.983 -3.966 0.104 RESID 98 (G): 5.735 ----- ----- -3.040 ----- 2.554 RESID 99 (Y): -3.732 0.109 ----- -2.364 0.837 0.115 RESID 100 (I): 0.683 0.262 ----- -2.810 -1.091 1.357 RESID 101 (S): 0.541 0.026 ----- -4.217 -0.465 0.839 RESID 102 (A): -0.558 -0.330 ----- -1.740 -3.176 0.041 RESID 103 (A): -1.230 -0.342 ----- -1.819 -3.553 -0.180 RESID 104 (E): -0.229 -0.230 ----- -1.942 -3.089 0.069 RESID 105 (L): 0.684 -0.127 ----- -2.348 -2.877 -0.482 RESID 106 (R): -0.635 -0.131 ----- -3.086 0.833 1.169 RESID 107 (H): -0.187 -0.524 ----- -2.444 -2.544 -0.337 RESID 108 (V): -1.791 -0.017 ----- -2.321 -2.544 -0.883 RESID 109 (M): -3.403 0.177 ----- -5.281 -2.718 -0.165 RESID 110 (T): 3.489 -0.233 ----- -1.900 -2.116 0.311 RESID 111 (N): 4.371 -0.326 ----- -2.546 -3.515 0.658 RESID 112 (L): 2.061 -0.032 ----- -3.834 -3.099 -0.201 RESID 113 (G): 3.462 ----- ----- -1.931 ----- -0.376 RESID 114 (E): -1.578 -0.220 ----- -3.135 -5.588 -0.550 RESID 115 (K): 3.221 -0.213 ----- -2.640 -3.138 0.211 RESID 116 (L): -0.349 -0.135 ----- -2.995 -2.278 -0.388 RESID 117 (T): -4.316 -0.064 ----- -4.020 -2.101 0.247 RESID 118 (D): 0.139 -0.399 ----- -2.715 -3.964 0.074 RESID 119 (E): 1.235 -0.610 ----- -0.242 -3.452 0.046 RESID 120 (E): 2.455 -0.343 ----- -1.393 -3.954 -0.780 RESID 121 (V): 7.491 -0.701 ----- 0.435 -3.146 0.521 RESID 122 (D): -0.568 -0.310 ----- -0.613 -1.583 -0.614 RESID 123 (E): 4.928 -0.612 ----- 0.453 -4.180 -0.184 RESID 124 (M): -0.711 -0.528 ----- -1.419 -4.466 -0.450 RESID 125 (I): -0.783 -0.543 ----- -4.036 -4.989 0.264 RESID 126 (R): -0.931 -0.148 ----- -2.951 -0.430 -0.627 RESID 127 (E): 1.757 -0.362 ----- -1.584 -3.220 -0.508 RESID 128 (A): -4.361 0.145 ----- -4.267 -0.976 -0.232 RESID 129 (D): -1.266 -0.326 ----- -4.542 -2.661 -0.593 RESID 130 (I): 1.414 -0.220 ----- -2.735 -2.569 -0.572 RESID 131 (D): -2.295 -0.312 ----- -3.022 -4.789 0.375 RESID 132 (G): -0.244 ----- ----- -1.046 ----- -0.602 RESID 133 (D): -0.244 -0.254 ----- -3.840 -4.249 -0.379 RESID 134 (G): 2.962 ----- ----- -1.915 ----- 1.770 RESID 135 (Q): -2.842 0.252 ----- -4.166 -1.299 0.234 RESID 136 (V): -2.062 0.339 ----- -3.724 -1.129 0.313 RESID 137 (N): 2.515 0.212 ----- -3.893 -3.751 0.187 RESID 138 (Y): -1.512 -0.686 ----- -3.092 -0.528 -0.895 RESID 139 (E): -0.305 -0.293 ----- -1.848 -2.683 -0.982 RESID 140 (E): 0.792 -0.406 ----- -2.248 -3.529 0.121 RESID 141 (F): 4.227 -0.655 ----- -0.795 -1.802 0.863 RESID 142 (V): 0.139 -0.795 ----- -0.979 -3.107 0.647 RESID 143 (Q): -0.068 -0.316 ----- -2.372 -3.358 -0.037 RESID 144 (M): 2.609 -0.221 ----- -3.024 -3.801 -0.388 RESID 145 (M): -2.925 -0.454 ----- -3.682 -2.958 -0.358 RESID 146 (T): -1.700 -0.259 ----- -2.923 -2.183 0.162 RESID 147 (A): 1.467 0.017 ----- -3.766 -2.787 -1.553 DATA CS_STAT_INFO N RMS: 2.712 ppm Count: 143 Average Difference: 0.018 +/- 2.722 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 154 Average Difference: 0.199 +/- 0.327 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: 2.689 ppm Count: 143 Average Difference: 2.352 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 3.276 ppm Count: 132 Average Difference: 2.859 +/- 1.606 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 143 Average Difference: -0.056 +/- 0.640 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 120.597 -2.477 RESID 3 (Q): HA 4.688 4.688 4.702 -0.014 RESID 3 (Q): CA 53.500 53.500 55.113 -1.613 RESID 3 (Q): CB 29.475 29.475 29.588 -0.113 RESID 3 (Q): H 8.134 8.134 8.332 -0.198 RESID 4 (L): N 121.407 121.407 122.318 -0.911 RESID 4 (L): HA 4.460 4.460 4.655 -0.195 RESID 4 (L): CA 51.650 51.650 53.985 -2.335 RESID 4 (L): CB 40.715 40.715 41.988 -1.273 RESID 4 (L): H 8.202 8.202 8.230 -0.028 RESID 5 (T): N 112.733 112.733 109.417 3.316 RESID 5 (T): HA 4.265 4.265 4.556 -0.291 RESID 5 (T): CA 59.433 59.433 60.178 -0.745 RESID 5 (T): CB 67.475 67.475 70.487 -3.012 RESID 5 (T): H 8.691 8.691 7.694 0.997 RESID 6 (E): N 119.971 119.971 119.696 0.275 RESID 6 (E): HA 3.854 3.854 3.919 -0.065 RESID 6 (E): CA 56.756 56.756 59.624 -2.868 RESID 6 (E): CB 26.508 26.508 29.266 -2.758 RESID 6 (E): H 8.953 8.953 8.873 0.080 RESID 7 (E): N 119.133 119.133 117.838 1.295 RESID 7 (E): HA 3.898 3.898 3.985 -0.087 RESID 7 (E): CA 56.756 56.756 58.820 -2.064 RESID 7 (E): CB 26.279 26.279 28.810 -2.531 RESID 7 (E): H 8.653 8.653 8.409 0.244 RESID 8 (Q): N 120.207 120.207 119.343 0.864 RESID 8 (Q): HA 3.957 3.957 4.207 -0.250 RESID 8 (Q): CA 57.099 57.099 58.744 -1.645 RESID 8 (Q): CB 26.737 26.737 28.884 -2.147 RESID 8 (Q): H 7.645 7.645 7.741 -0.096 RESID 9 (I): N 118.171 118.171 119.908 -1.737 RESID 9 (I): HA 3.354 3.354 3.659 -0.305 RESID 9 (I): CA 62.714 62.714 62.707 0.007 RESID 9 (I): CB 35.216 35.216 36.539 -1.323 RESID 9 (I): H 8.153 8.153 7.428 0.725 RESID 10 (A): N 120.124 120.124 120.595 -0.471 RESID 10 (A): HA 3.966 3.966 4.275 -0.309 RESID 10 (A): CA 52.746 52.746 54.621 -1.875 RESID 10 (A): CB 15.165 15.165 19.078 -3.913 RESID 10 (A): H 7.835 7.835 8.365 -0.530 RESID 11 (E): N 119.983 119.983 116.494 3.489 RESID 11 (E): HA 3.904 3.904 4.895 -0.991 RESID 11 (E): CA 56.560 56.560 57.068 -0.508 RESID 11 (E): CB 27.425 27.425 31.288 -3.863 RESID 11 (E): H 7.706 7.706 7.817 -0.111 RESID 12 (F): N 119.907 119.907 120.044 -0.137 RESID 12 (F): HA 4.726 4.726 4.668 0.058 RESID 12 (F): CA 55.839 55.839 59.316 -3.477 RESID 12 (F): CB 33.955 33.955 38.962 -5.007 RESID 12 (F): H 8.728 8.728 9.026 -0.298 RESID 13 (K): N 121.208 121.208 120.060 1.148 RESID 13 (K): HA 3.904 3.904 3.701 0.203 RESID 13 (K): CA 57.290 57.290 58.824 -1.534 RESID 13 (K): CB 30.174 30.174 32.469 -2.295 RESID 13 (K): H 9.161 9.161 8.238 0.923 RESID 14 (E): N 120.226 120.226 120.549 -0.323 RESID 14 (E): HA 3.953 3.953 4.172 -0.219 RESID 14 (E): CA 56.460 56.460 58.574 -2.114 RESID 14 (E): CB 26.623 26.623 29.457 -2.834 RESID 14 (E): H 7.980 7.980 8.033 -0.053 RESID 15 (A): N 120.572 120.572 122.092 -1.520 RESID 15 (A): HA 4.170 4.170 4.170 0.000 RESID 15 (A): CA 52.750 52.750 54.825 -2.075 RESID 15 (A): CB 16.425 16.425 18.649 -2.224 RESID 15 (A): H 7.563 7.563 8.609 -1.046 RESID 16 (F): N 117.784 117.784 116.285 1.499 RESID 16 (F): HA 3.904 3.904 4.297 -0.393 RESID 16 (F): CA 59.540 59.540 58.833 0.707 RESID 16 (F): CB 36.820 36.820 39.527 -2.707 RESID 16 (F): H 8.453 8.453 7.437 1.016 RESID 17 (S): N 110.774 110.774 114.820 -4.046 RESID 17 (S): HA 4.086 4.086 4.138 -0.052 RESID 17 (S): CA 58.560 58.560 60.173 -1.613 RESID 17 (S): CB 60.651 60.651 63.325 -2.674 RESID 17 (S): H 8.351 8.351 7.619 0.732 RESID 18 (L): N 120.947 120.947 120.968 -0.021 RESID 18 (L): HA 3.614 3.614 4.050 -0.436 RESID 18 (L): CA 55.839 55.839 57.878 -2.039 RESID 18 (L): CB 39.111 39.111 42.739 -3.628 RESID 18 (L): H 7.278 7.278 8.248 -0.970 RESID 19 (F): N 114.458 114.458 112.393 2.065 RESID 19 (F): HA 3.904 3.904 4.507 -0.603 RESID 19 (F): CA 56.870 56.870 57.803 -0.933 RESID 19 (F): CB 33.841 33.841 41.541 -7.699 RESID 19 (F): H 7.304 7.304 7.517 -0.213 RESID 20 (D): N 122.233 122.233 121.537 0.696 RESID 20 (D): HA 4.874 4.874 4.785 0.089 RESID 20 (D): CA 50.454 50.454 53.074 -2.619 RESID 20 (D): CB 37.622 37.622 39.703 -2.081 RESID 20 (D): H 7.233 7.233 7.942 -0.709 RESID 21 (K): N 123.433 123.433 123.278 0.155 RESID 21 (K): HA 3.771 3.771 4.048 -0.277 RESID 21 (K): CA 56.025 56.025 57.976 -1.951 RESID 21 (K): CB 29.601 29.601 32.382 -2.781 RESID 21 (K): H 8.007 8.007 8.085 -0.078 RESID 22 (D): N 116.890 116.890 118.716 -1.826 RESID 22 (D): HA 4.400 4.400 4.478 -0.078 RESID 22 (D): CA 50.683 50.683 54.334 -3.651 RESID 22 (D): CB 37.049 37.049 40.318 -3.269 RESID 22 (D): H 8.641 8.641 8.173 0.468 RESID 23 (G): N 110.068 110.068 107.460 2.608 RESID 23 (G): CA 43.745 43.745 45.144 -1.399 RESID 23 (G): H 7.938 7.938 7.735 0.203 RESID 24 (D): N 120.219 120.219 120.088 0.131 RESID 24 (D): HA 4.367 4.367 4.840 -0.473 RESID 24 (D): CA 51.040 51.040 53.749 -2.709 RESID 24 (D): CB 37.438 37.438 41.093 -3.655 RESID 24 (D): H 8.723 8.723 8.319 0.404 RESID 25 (G): N 111.889 111.889 109.526 2.363 RESID 25 (G): CA 42.680 42.680 46.801 -4.121 RESID 25 (G): H 10.132 10.132 8.947 1.185 RESID 26 (T): N 109.844 109.844 116.426 -6.582 RESID 26 (T): HA 5.386 5.386 5.008 0.378 RESID 26 (T): CA 56.950 56.950 61.029 -4.079 RESID 26 (T): CB 70.234 70.234 70.810 -0.576 RESID 26 (T): H 7.507 7.507 8.071 -0.564 RESID 27 (I): N 110.289 110.289 118.269 -7.980 RESID 27 (I): HA 3.891 3.891 5.014 -1.123 RESID 27 (I): CA 58.360 58.360 58.782 -0.422 RESID 27 (I): CB 35.559 35.559 40.812 -5.253 RESID 27 (I): H 8.191 8.191 9.041 -0.850 RESID 28 (T): N 110.507 110.507 115.508 -5.001 RESID 28 (T): HA 4.895 4.895 4.535 0.360 RESID 28 (T): CA 57.787 57.787 62.455 -4.668 RESID 28 (T): CB 68.099 68.099 69.510 -1.411 RESID 28 (T): H 8.265 8.265 8.654 -0.389 RESID 29 (T): N 112.331 112.331 115.825 -3.494 RESID 29 (T): HA 3.941 3.941 4.052 -0.111 RESID 29 (T): CA 63.840 63.840 65.328 -1.488 RESID 29 (T): CB 65.807 65.807 68.785 -2.978 RESID 29 (T): H 8.225 8.225 8.342 -0.117 RESID 30 (K): N 118.985 118.985 121.478 -2.493 RESID 30 (K): HA 3.965 3.965 4.047 -0.082 RESID 30 (K): CA 55.839 55.839 58.905 -3.066 RESID 30 (K): CB 29.372 29.372 31.989 -2.617 RESID 30 (K): H 7.559 7.559 8.648 -1.089 RESID 31 (E): N 117.233 117.233 114.581 2.652 RESID 31 (E): HA 3.965 3.965 4.126 -0.161 RESID 31 (E): CA 57.140 57.140 56.544 0.596 RESID 31 (E): CB 26.393 26.393 30.379 -3.986 RESID 31 (E): H 7.431 7.431 7.680 -0.249 RESID 32 (L): N 120.701 120.701 122.850 -2.149 RESID 32 (L): HA 3.880 3.880 3.791 0.089 RESID 32 (L): CA 55.520 55.520 57.927 -2.407 RESID 32 (L): CB 39.226 39.226 41.270 -2.044 RESID 32 (L): H 7.270 7.270 7.582 -0.312 RESID 33 (G): N 105.217 105.217 105.624 -0.407 RESID 33 (G): CA 45.642 45.642 47.625 -1.983 RESID 33 (G): H 8.737 8.737 8.104 0.633 RESID 34 (T): N 118.196 118.196 118.429 -0.233 RESID 34 (T): HA 3.916 3.916 3.945 -0.029 RESID 34 (T): CA 63.859 63.859 66.282 -2.423 RESID 34 (T): CB 65.807 65.807 68.603 -2.796 RESID 34 (T): H 7.446 7.446 7.059 0.387 RESID 35 (V): N 122.546 122.546 121.148 1.398 RESID 35 (V): HA 3.373 3.373 3.814 -0.441 RESID 35 (V): CA 64.088 64.088 65.381 -1.293 RESID 35 (V): CB 28.799 28.799 31.016 -2.217 RESID 35 (V): H 7.889 7.889 7.285 0.604 RESID 36 (M): N 118.307 118.307 117.505 0.802 RESID 36 (M): HA 3.880 3.880 4.228 -0.348 RESID 36 (M): CA 56.870 56.870 56.510 0.360 RESID 36 (M): CB 26.279 26.279 31.868 -5.589 RESID 36 (M): H 8.386 8.386 8.024 0.362 RESID 37 (R): N 119.233 119.233 119.726 -0.493 RESID 37 (R): HA 3.904 3.904 4.466 -0.562 RESID 37 (R): CA 56.170 56.170 58.624 -2.454 RESID 37 (R): CB 27.310 27.310 30.230 -2.921 RESID 37 (R): H 8.451 8.451 8.420 0.031 RESID 38 (S): N 118.720 118.720 117.017 1.703 RESID 38 (S): HA 4.176 4.176 4.297 -0.121 RESID 38 (S): CA 59.250 59.250 61.452 -2.202 RESID 38 (S): CB 67.411 67.411 62.853 4.558 RESID 38 (S): H 8.040 8.040 8.326 -0.286 RESID 39 (L): N 120.896 120.896 119.632 1.264 RESID 39 (L): HA 4.460 4.460 4.455 0.005 RESID 39 (L): CA 51.330 51.330 54.901 -3.571 RESID 39 (L): CB 40.257 40.257 42.108 -1.851 RESID 39 (L): H 7.263 7.263 7.363 -0.100 RESID 40 (G): N 106.917 106.917 106.739 0.178 RESID 40 (G): CA 42.880 42.880 44.587 -1.707 RESID 40 (G): H 7.841 7.841 7.928 -0.087 RESID 41 (Q): N 117.171 117.171 120.628 -3.457 RESID 41 (Q): HA 4.243 4.243 4.335 -0.092 RESID 41 (Q): CA 52.631 52.631 55.478 -2.847 RESID 41 (Q): CB 30.747 30.747 29.617 1.130 RESID 41 (Q): H 7.687 7.687 7.765 -0.078 RESID 42 (N): N 116.423 116.423 122.252 -5.829 RESID 42 (N): HA 5.016 5.016 4.985 0.031 RESID 42 (N): CA 48.640 48.640 49.745 -1.105 RESID 42 (N): CB 36.591 36.591 37.654 -1.063 RESID 42 (N): H 8.601 8.601 8.609 -0.008 RESID 44 (T): N 113.033 113.033 114.897 -1.864 RESID 44 (T): HA 4.279 4.279 4.661 -0.382 RESID 44 (T): CA 57.640 57.640 60.547 -2.907 RESID 44 (T): CB 68.328 68.328 70.477 -2.149 RESID 44 (T): H 8.711 8.711 8.118 0.593 RESID 45 (E): N 120.233 120.233 124.632 -4.399 RESID 45 (E): HA 3.892 3.892 4.143 -0.251 RESID 45 (E): CA 56.756 56.756 59.979 -3.223 RESID 45 (E): CB 26.393 26.393 29.351 -2.958 RESID 45 (E): H 8.781 8.781 8.884 -0.103 RESID 46 (A): N 120.833 120.833 121.001 -0.168 RESID 46 (A): HA 3.868 3.868 4.280 -0.412 RESID 46 (A): CA 52.310 52.310 54.604 -2.294 RESID 46 (A): CB 15.394 15.394 18.316 -2.922 RESID 46 (A): H 8.251 8.251 8.129 0.122 RESID 47 (E): N 118.672 118.672 118.261 0.411 RESID 47 (E): HA 3.965 3.965 4.101 -0.136 RESID 47 (E): CA 56.641 56.641 58.964 -2.323 RESID 47 (E): CB 26.623 26.623 29.548 -2.925 RESID 47 (E): H 7.668 7.668 8.391 -0.723 RESID 48 (L): N 119.645 119.645 118.318 1.327 RESID 48 (L): HA 3.892 3.892 4.091 -0.199 RESID 48 (L): CA 55.610 55.610 57.534 -1.924 RESID 48 (L): CB 39.340 39.340 41.551 -2.212 RESID 48 (L): H 8.244 8.244 7.645 0.599 RESID 49 (Q): N 117.446 117.446 116.826 0.620 RESID 49 (Q): HA 3.892 3.892 4.273 -0.381 RESID 49 (Q): CA 56.756 56.756 57.807 -1.052 RESID 49 (Q): CB 26.508 26.508 28.832 -2.324 RESID 49 (Q): H 7.980 7.980 7.794 0.186 RESID 50 (D): N 118.733 118.733 120.388 -1.655 RESID 50 (D): HA 4.267 4.267 4.608 -0.341 RESID 50 (D): CA 54.700 54.700 56.706 -2.006 RESID 50 (D): CB 37.622 37.622 41.531 -3.909 RESID 50 (D): H 7.761 7.761 7.668 0.093 RESID 51 (M): N 118.996 118.996 118.818 0.178 RESID 51 (M): HA 3.892 3.892 4.395 -0.503 RESID 51 (M): CA 56.560 56.560 57.414 -0.854 RESID 51 (M): CB 29.601 29.601 32.814 -3.213 RESID 51 (M): H 7.900 7.900 8.566 -0.666 RESID 52 (I): N 118.833 118.833 119.950 -1.117 RESID 52 (I): HA 3.348 3.348 3.771 -0.423 RESID 52 (I): CA 62.484 62.484 63.807 -1.323 RESID 52 (I): CB 35.330 35.330 37.779 -2.449 RESID 52 (I): H 8.261 8.261 7.567 0.694 RESID 53 (N): N 117.296 117.296 114.603 2.693 RESID 53 (N): HA 4.243 4.243 4.500 -0.257 RESID 53 (N): CA 53.090 53.090 55.361 -2.271 RESID 53 (N): CB 35.330 35.330 38.887 -3.557 RESID 53 (N): H 8.186 8.186 7.455 0.731 RESID 54 (E): N 117.133 117.133 118.199 -1.066 RESID 54 (E): HA 3.965 3.965 4.246 -0.281 RESID 54 (E): CA 56.412 56.412 58.489 -2.077 RESID 54 (E): CB 26.508 26.508 30.506 -3.998 RESID 54 (E): H 7.501 7.501 7.708 -0.207 RESID 55 (V): N 112.928 112.928 118.312 -5.384 RESID 55 (V): HA 4.194 4.194 4.052 0.142 RESID 55 (V): CA 59.505 59.505 63.689 -4.184 RESID 55 (V): CB 30.174 30.174 32.395 -2.221 RESID 55 (V): H 7.575 7.575 8.314 -0.739 RESID 56 (D): N 121.771 121.771 120.600 1.171 RESID 56 (D): HA 4.388 4.388 4.496 -0.108 RESID 56 (D): CA 50.990 50.990 54.075 -3.085 RESID 56 (D): CB 36.820 36.820 39.461 -2.641 RESID 56 (D): H 8.401 8.401 7.821 0.580 RESID 57 (A): N 124.771 124.771 120.918 3.853 RESID 57 (A): HA 4.001 4.001 4.246 -0.245 RESID 57 (A): CA 52.402 52.402 53.518 -1.116 RESID 57 (A): CB 15.280 15.280 18.950 -3.670 RESID 57 (A): H 8.097 8.097 8.022 0.075 RESID 58 (D): N 114.518 114.518 119.295 -4.777 RESID 58 (D): HA 4.400 4.400 4.584 -0.184 RESID 58 (D): CA 50.798 50.798 54.523 -3.725 RESID 58 (D): CB 36.934 36.934 41.459 -4.526 RESID 58 (D): H 8.376 8.376 8.087 0.289 RESID 59 (G): N 108.798 108.798 107.727 1.071 RESID 59 (G): CA 44.490 44.490 45.456 -0.966 RESID 59 (G): H 7.827 7.827 8.075 -0.248 RESID 60 (N): N 119.696 119.696 117.643 2.053 RESID 60 (N): HA 4.688 4.688 4.696 -0.008 RESID 60 (N): CA 51.943 51.943 53.023 -1.080 RESID 60 (N): CB 38.424 38.424 39.327 -0.903 RESID 60 (N): H 9.253 9.253 8.233 1.020 RESID 61 (G): N 110.108 110.108 109.272 0.836 RESID 61 (G): CA 42.870 42.870 46.026 -3.156 RESID 61 (G): H 10.004 10.004 8.165 1.839 RESID 62 (T): N 110.533 110.533 112.694 -2.161 RESID 62 (T): HA 4.629 4.629 5.090 -0.461 RESID 62 (T): CA 59.162 59.162 60.361 -1.200 RESID 62 (T): CB 67.526 67.526 72.526 -5.000 RESID 62 (T): H 7.481 7.481 7.487 -0.006 RESID 63 (I): N 118.533 118.533 122.809 -4.276 RESID 63 (I): HA 3.783 3.783 4.556 -0.773 RESID 63 (I): CA 60.537 60.537 58.150 2.387 RESID 63 (I): CB 36.018 36.018 40.472 -4.454 RESID 63 (I): H 8.820 8.820 9.237 -0.417 RESID 64 (D): N 122.928 122.928 125.744 -2.816 RESID 64 (D): HA 4.327 4.327 4.726 -0.399 RESID 64 (D): CA 51.027 51.027 53.811 -2.784 RESID 64 (D): CB 37.278 37.278 41.509 -4.231 RESID 64 (D): H 8.380 8.380 8.690 -0.310 RESID 65 (F): N 118.559 118.559 117.095 1.464 RESID 65 (F): HA 3.880 3.880 4.888 -1.008 RESID 65 (F): CA 56.870 56.870 59.988 -3.118 RESID 65 (F): CB 33.497 33.497 35.870 -2.373 RESID 65 (F): H 8.559 8.559 8.316 0.243 RESID 67 (E): N 117.546 117.546 115.497 2.049 RESID 67 (E): HA 3.904 3.904 4.235 -0.331 RESID 67 (E): CA 56.870 56.870 57.658 -0.788 RESID 67 (E): CB 26.623 26.623 29.696 -3.073 RESID 67 (E): H 7.995 7.995 8.237 -0.242 RESID 68 (F): N 122.032 122.032 120.229 1.803 RESID 68 (F): HA 3.904 3.904 4.369 -0.465 RESID 68 (F): CA 59.047 59.047 60.960 -1.913 RESID 68 (F): CB 36.934 36.934 39.837 -2.903 RESID 68 (F): H 8.377 8.377 7.673 0.704 RESID 69 (L): N 118.488 118.488 118.982 -0.494 RESID 69 (L): HA 3.179 3.179 4.156 -0.977 RESID 69 (L): CA 55.158 55.158 57.615 -2.457 RESID 69 (L): CB 38.195 38.195 41.828 -3.633 RESID 69 (L): H 8.393 8.393 7.802 0.591 RESID 70 (T): N 115.208 115.208 115.585 -0.377 RESID 70 (T): HA 3.638 3.638 3.853 -0.215 RESID 70 (T): CA 63.630 63.630 66.064 -2.434 RESID 70 (T): CB 65.578 65.578 68.397 -2.819 RESID 70 (T): H 7.658 7.658 7.849 -0.191 RESID 71 (M): N 121.221 121.221 119.006 2.215 RESID 71 (M): HA 3.892 3.892 4.092 -0.200 RESID 71 (M): CA 56.303 56.303 58.477 -2.174 RESID 71 (M): CB 29.831 29.831 32.152 -2.321 RESID 71 (M): H 7.653 7.653 7.409 0.244 RESID 72 (M): N 117.459 117.459 117.011 0.448 RESID 72 (M): HA 3.892 3.892 4.356 -0.464 RESID 72 (M): CA 53.777 53.777 57.807 -4.030 RESID 72 (M): CB 29.029 29.029 32.656 -3.627 RESID 72 (M): H 7.956 7.956 7.440 0.516 RESID 73 (A): N 120.856 120.856 120.874 -0.018 RESID 73 (A): HA 3.868 3.868 4.243 -0.375 RESID 73 (A): CA 52.402 52.402 54.316 -1.914 RESID 73 (A): CB 15.280 15.280 18.870 -3.590 RESID 73 (A): H 8.230 8.230 8.274 -0.044 RESID 74 (R): N 116.530 116.530 117.558 -1.028 RESID 74 (R): HA 3.892 3.892 4.208 -0.316 RESID 74 (R): CA 56.297 56.297 57.879 -1.582 RESID 74 (R): CB 27.997 27.997 29.552 -1.555 RESID 74 (R): H 7.409 7.409 7.664 -0.255 RESID 75 (K): N 118.008 118.008 118.990 -0.982 RESID 75 (K): HA 3.965 3.965 4.125 -0.160 RESID 75 (K): CA 55.495 55.495 58.693 -3.198 RESID 75 (K): CB 26.279 26.279 32.159 -5.880 RESID 75 (K): H 7.657 7.657 7.664 -0.007 RESID 76 (M): N 117.646 117.646 111.162 6.484 RESID 76 (M): HA 4.146 4.146 5.464 -1.318 RESID 76 (M): CA 53.947 53.947 55.972 -2.025 RESID 76 (M): CB 29.487 29.487 35.152 -5.665 RESID 76 (M): H 7.883 7.883 7.386 0.497 RESID 77 (K): N 120.334 120.334 119.681 0.653 RESID 77 (K): HA 3.941 3.941 4.283 -0.342 RESID 77 (K): CA 56.526 56.526 58.682 -2.156 RESID 77 (K): CB 27.425 27.425 32.692 -5.267 RESID 77 (K): H 7.658 7.658 7.648 0.010 RESID 78 (D): N 121.733 121.733 116.647 5.086 RESID 78 (D): HA 4.194 4.194 4.721 -0.527 RESID 78 (D): CA 52.516 52.516 55.903 -3.387 RESID 78 (D): CB 40.028 40.028 42.202 -2.174 RESID 78 (D): H 8.212 8.212 7.671 0.541 RESID 79 (T): N 114.651 114.651 115.353 -0.702 RESID 79 (T): HA 4.170 4.170 4.414 -0.244 RESID 79 (T): CA 59.391 59.391 62.086 -2.695 RESID 79 (T): CB 67.067 67.067 68.815 -1.748 RESID 79 (T): H 8.048 8.048 8.073 -0.025 RESID 80 (D): N 122.484 122.484 118.618 3.866 RESID 80 (D): HA 4.363 4.363 4.351 0.012 RESID 80 (D): CA 50.850 50.850 55.084 -4.234 RESID 80 (D): CB 36.705 36.705 41.672 -4.967 RESID 80 (D): H 8.432 8.432 7.919 0.513 RESID 81 (S): N 117.135 117.135 116.203 0.932 RESID 81 (S): HA 4.267 4.267 4.433 -0.166 RESID 81 (S): CA 56.870 56.870 60.512 -3.642 RESID 81 (S): CB 60.884 60.884 63.635 -2.751 RESID 81 (S): H 8.403 8.403 8.720 -0.317 RESID 82 (E): N 121.723 121.723 122.065 -0.342 RESID 82 (E): HA 3.883 3.883 4.302 -0.419 RESID 82 (E): CA 56.707 56.707 58.491 -1.784 RESID 82 (E): CB 29.831 29.831 29.155 0.676 RESID 82 (E): H 8.443 8.443 8.299 0.144 RESID 83 (E): N 119.259 119.259 118.490 0.769 RESID 83 (E): HA 3.883 3.883 4.139 -0.256 RESID 83 (E): CA 56.606 56.606 58.301 -1.696 RESID 83 (E): CB 29.364 29.364 29.245 0.119 RESID 83 (E): H 8.118 8.118 8.643 -0.525 RESID 84 (E): N 118.060 118.060 118.067 -0.007 RESID 84 (E): HA 3.871 3.871 4.346 -0.475 RESID 84 (E): CA 56.606 56.606 58.492 -1.886 RESID 84 (E): CB 25.817 25.817 29.562 -3.745 RESID 84 (E): H 8.212 8.212 7.765 0.447 RESID 85 (I): N 120.736 120.736 116.354 4.382 RESID 85 (I): HA 3.678 3.678 3.896 -0.218 RESID 85 (I): CA 62.484 62.484 64.321 -1.837 RESID 85 (I): CB 35.445 35.445 38.648 -3.203 RESID 85 (I): H 7.964 7.964 7.228 0.736 RESID 86 (R): N 121.452 121.452 120.403 1.049 RESID 86 (R): HA 3.989 3.989 3.900 0.089 RESID 86 (R): CA 56.985 56.985 58.754 -1.769 RESID 86 (R): CB 26.856 26.856 29.194 -2.338 RESID 86 (R): H 8.351 8.351 8.154 0.197 RESID 87 (E): N 118.288 118.288 119.494 -1.206 RESID 87 (E): HA 3.861 3.861 4.231 -0.370 RESID 87 (E): CA 56.606 56.606 58.181 -1.575 RESID 87 (E): CB 25.817 25.817 29.151 -3.334 RESID 87 (E): H 8.238 8.238 7.905 0.333 RESID 88 (A): N 120.408 120.408 122.077 -1.669 RESID 88 (A): HA 4.013 4.013 4.111 -0.098 RESID 88 (A): CA 52.263 52.263 54.834 -2.571 RESID 88 (A): CB 15.080 15.080 18.088 -3.008 RESID 88 (A): H 7.960 7.960 7.727 0.233 RESID 89 (F): N 118.123 118.123 114.208 3.915 RESID 89 (F): HA 3.058 3.058 4.522 -1.464 RESID 89 (F): CA 59.703 59.703 59.358 0.345 RESID 89 (F): CB 36.774 36.774 38.159 -1.385 RESID 89 (F): H 8.498 8.498 6.870 1.628 RESID 90 (R): N 116.002 116.002 118.921 -2.919 RESID 90 (R): HA 3.892 3.892 4.393 -0.501 RESID 90 (R): CA 56.168 56.168 57.465 -1.297 RESID 90 (R): CB 27.654 27.654 29.897 -2.243 RESID 90 (R): H 7.860 7.860 7.720 0.140 RESID 91 (V): N 118.008 118.008 119.334 -1.326 RESID 91 (V): HA 3.243 3.243 3.845 -0.602 RESID 91 (V): CA 63.357 63.357 65.340 -1.983 RESID 91 (V): CB 28.444 28.444 32.090 -3.646 RESID 91 (V): H 7.300 7.300 7.909 -0.609 RESID 92 (F): N 113.024 113.024 116.704 -3.680 RESID 92 (F): HA 3.967 3.967 4.488 -0.521 RESID 92 (F): CA 57.558 57.558 59.846 -2.288 RESID 92 (F): CB 38.838 38.838 40.424 -1.586 RESID 92 (F): H 6.805 6.805 7.600 -0.795 RESID 93 (D): N 116.393 116.393 120.271 -3.878 RESID 93 (D): HA 4.496 4.496 4.510 -0.014 RESID 93 (D): CA 49.525 49.525 55.498 -5.973 RESID 93 (D): CB 35.788 35.788 40.448 -4.660 RESID 93 (D): H 8.018 8.018 7.941 0.077 RESID 94 (K): N 125.158 125.158 124.826 0.332 RESID 94 (K): HA 3.892 3.892 4.312 -0.420 RESID 94 (K): CA 56.183 56.183 57.834 -1.651 RESID 94 (K): CB 29.945 29.945 32.846 -2.901 RESID 94 (K): H 7.721 7.721 8.623 -0.902 RESID 95 (D): N 113.893 113.893 118.118 -4.225 RESID 95 (D): HA 4.415 4.415 4.507 -0.092 RESID 95 (D): CA 50.683 50.683 54.731 -4.048 RESID 95 (D): CB 36.774 36.774 41.129 -4.355 RESID 95 (D): H 8.156 8.156 8.485 -0.329 RESID 96 (G): N 108.799 108.799 106.920 1.879 RESID 96 (G): CA 44.344 44.344 46.249 -1.905 RESID 96 (G): H 7.717 7.717 8.465 -0.748 RESID 97 (N): N 119.381 119.381 118.349 1.032 RESID 97 (N): HA 4.500 4.500 4.751 -0.251 RESID 97 (N): CA 49.916 49.916 53.019 -3.103 RESID 97 (N): CB 35.183 35.183 39.160 -3.978 RESID 97 (N): H 8.312 8.312 8.268 0.044 RESID 98 (G): N 112.330 112.330 107.509 4.821 RESID 98 (G): CA 42.434 42.434 45.314 -2.880 RESID 98 (G): H 10.555 10.555 7.798 2.757 RESID 99 (Y): N 116.075 116.075 119.345 -3.270 RESID 99 (Y): HA 4.871 4.871 4.957 -0.086 RESID 99 (Y): CA 53.582 53.582 55.860 -2.278 RESID 99 (Y): CB 39.981 39.981 39.584 0.397 RESID 99 (Y): H 7.650 7.650 7.510 0.140 RESID 100 (I): N 126.834 126.834 127.062 -0.228 RESID 100 (I): HA 4.493 4.493 4.204 0.289 RESID 100 (I): CA 58.616 58.616 61.410 -2.794 RESID 100 (I): CB 35.903 35.903 36.684 -0.782 RESID 100 (I): H 10.037 10.037 8.170 1.867 RESID 101 (S): N 123.486 123.486 122.509 0.977 RESID 101 (S): HA 4.738 4.738 4.432 0.306 RESID 101 (S): CA 52.897 52.897 57.571 -4.674 RESID 101 (S): CB 64.134 64.134 63.952 0.182 RESID 101 (S): H 8.904 8.904 9.018 -0.114 RESID 102 (A): N 122.796 122.796 124.384 -1.588 RESID 102 (A): HA 3.747 3.747 4.042 -0.295 RESID 102 (A): CA 53.093 53.093 54.942 -1.849 RESID 102 (A): CB 15.114 15.114 18.487 -3.373 RESID 102 (A): H 9.246 9.246 8.907 0.339 RESID 103 (A): N 118.362 118.362 119.791 -1.429 RESID 103 (A): HA 3.861 3.861 4.213 -0.352 RESID 103 (A): CA 52.409 52.409 54.102 -1.693 RESID 103 (A): CB 15.456 15.456 19.028 -3.572 RESID 103 (A): H 8.214 8.214 8.426 -0.212 RESID 104 (E): N 120.187 120.187 120.662 -0.475 RESID 104 (E): HA 3.904 3.904 4.156 -0.252 RESID 104 (E): CA 56.563 56.563 59.004 -2.441 RESID 104 (E): CB 26.400 26.400 29.829 -3.429 RESID 104 (E): H 7.864 7.864 7.894 -0.030 RESID 105 (L): N 121.050 121.050 120.075 0.975 RESID 105 (L): HA 3.892 3.892 4.322 -0.430 RESID 105 (L): CA 55.732 55.732 58.038 -2.306 RESID 105 (L): CB 39.340 39.340 42.383 -3.043 RESID 105 (L): H 8.341 8.341 8.582 -0.241 RESID 106 (R): N 118.494 118.494 119.135 -0.641 RESID 106 (R): HA 3.904 3.904 4.082 -0.178 RESID 106 (R): CA 55.724 55.724 58.864 -3.140 RESID 106 (R): CB 29.945 29.945 29.115 0.830 RESID 106 (R): H 8.852 8.852 7.735 1.117 RESID 107 (H): N 118.921 118.921 119.280 -0.359 RESID 107 (H): HA 3.876 3.876 4.434 -0.558 RESID 107 (H): CA 56.807 56.807 59.355 -2.548 RESID 107 (H): CB 27.198 27.198 30.402 -3.204 RESID 107 (H): H 8.045 8.045 8.569 -0.524 RESID 108 (V): N 118.991 118.991 120.740 -1.749 RESID 108 (V): HA 3.385 3.385 3.573 -0.188 RESID 108 (V): CA 64.285 64.285 66.501 -2.216 RESID 108 (V): CB 28.908 28.908 31.146 -2.238 RESID 108 (V): H 7.766 7.766 8.635 -0.869 RESID 109 (M): N 115.789 115.789 119.169 -3.380 RESID 109 (M): HA 4.139 4.139 3.982 0.157 RESID 109 (M): CA 54.461 54.461 59.956 -5.495 RESID 109 (M): CB 29.706 29.706 32.436 -2.730 RESID 109 (M): H 8.333 8.333 8.660 -0.327 RESID 110 (T): N 116.700 116.700 113.669 3.031 RESID 110 (T): HA 3.935 3.935 4.139 -0.204 RESID 110 (T): CA 63.845 63.845 64.898 -1.053 RESID 110 (T): CB 66.072 66.072 68.498 -2.426 RESID 110 (T): H 8.603 8.603 8.365 0.238 RESID 111 (N): N 123.354 123.354 119.124 4.230 RESID 111 (N): HA 4.242 4.242 4.517 -0.275 RESID 111 (N): CA 53.093 53.093 55.397 -2.304 RESID 111 (N): CB 35.292 35.292 38.656 -3.364 RESID 111 (N): H 7.991 7.991 7.272 0.719 RESID 112 (L): N 118.291 118.291 116.107 2.184 RESID 112 (L): HA 4.182 4.182 4.138 0.044 RESID 112 (L): CA 52.653 52.653 56.143 -3.490 RESID 112 (L): CB 39.738 39.738 42.735 -2.997 RESID 112 (L): H 7.754 7.754 7.964 -0.210 RESID 113 (G): N 106.894 106.894 103.900 2.994 RESID 113 (G): CA 42.536 42.536 44.438 -1.902 RESID 113 (G): H 7.778 7.778 8.090 -0.312 RESID 114 (E): N 119.776 119.776 121.391 -1.615 RESID 114 (E): HA 4.267 4.267 4.492 -0.225 RESID 114 (E): CA 52.067 52.067 55.225 -3.158 RESID 114 (E): CB 26.616 26.616 32.189 -5.573 RESID 114 (E): H 7.957 7.957 8.511 -0.554 RESID 115 (K): N 124.429 124.429 121.350 3.079 RESID 115 (K): HA 4.255 4.255 4.499 -0.244 RESID 115 (K): CA 52.848 52.848 55.515 -2.667 RESID 115 (K): CB 30.518 30.518 33.670 -3.152 RESID 115 (K): H 8.591 8.591 8.394 0.197 RESID 116 (L): N 124.724 124.724 126.031 -1.307 RESID 116 (L): HA 4.690 4.690 4.880 -0.190 RESID 116 (L): CA 51.089 51.089 54.187 -3.098 RESID 116 (L): CB 42.588 42.588 44.942 -2.354 RESID 116 (L): H 8.066 8.066 8.526 -0.460 RESID 117 (T): N 113.912 113.912 118.819 -4.907 RESID 117 (T): HA 4.302 4.302 4.343 -0.041 RESID 117 (T): CA 57.834 57.834 61.460 -3.626 RESID 117 (T): CB 68.580 68.580 70.597 -2.017 RESID 117 (T): H 9.165 9.165 8.908 0.257 RESID 118 (D): N 120.787 120.787 120.558 0.229 RESID 118 (D): HA 4.061 4.061 4.426 -0.365 RESID 118 (D): CA 55.243 55.243 57.827 -2.584 RESID 118 (D): CB 37.002 37.002 40.978 -3.977 RESID 118 (D): H 8.860 8.860 8.778 0.082 RESID 119 (E): N 119.091 119.091 117.821 1.270 RESID 119 (E): HA 3.892 3.892 4.399 -0.507 RESID 119 (E): CA 57.149 57.149 57.631 -0.482 RESID 119 (E): CB 25.931 25.931 29.047 -3.115 RESID 119 (E): H 8.618 8.618 8.556 0.062 RESID 120 (E): N 120.037 120.037 117.253 2.784 RESID 120 (E): HA 3.880 3.880 4.220 -0.340 RESID 120 (E): CA 56.319 56.319 57.701 -1.382 RESID 120 (E): CB 25.830 25.830 29.695 -3.865 RESID 120 (E): H 7.659 7.659 8.374 -0.715 RESID 121 (V): N 122.512 122.512 115.720 6.792 RESID 121 (V): HA 3.385 3.385 4.009 -0.624 RESID 121 (V): CA 64.090 64.090 64.079 0.010 RESID 121 (V): CB 28.680 28.680 31.972 -3.292 RESID 121 (V): H 7.887 7.887 7.286 0.601 RESID 122 (D): N 119.993 119.993 119.047 0.946 RESID 122 (D): HA 4.157 4.157 4.459 -0.302 RESID 122 (D): CA 54.901 54.901 56.279 -1.378 RESID 122 (D): CB 37.572 37.572 39.461 -1.889 RESID 122 (D): H 7.973 7.973 8.518 -0.545 RESID 123 (E): N 119.521 119.521 113.679 5.842 RESID 123 (E): HA 3.880 3.880 4.456 -0.576 RESID 123 (E): CA 56.612 56.612 56.987 -0.375 RESID 123 (E): CB 26.172 26.172 30.625 -4.453 RESID 123 (E): H 7.903 7.903 8.087 -0.184 RESID 124 (M): N 118.961 118.961 120.352 -1.391 RESID 124 (M): HA 3.892 3.892 4.296 -0.404 RESID 124 (M): CA 56.905 56.905 58.609 -1.704 RESID 124 (M): CB 29.250 29.250 33.253 -4.003 RESID 124 (M): H 7.496 7.496 7.621 -0.125 RESID 125 (I): N 117.801 117.801 117.340 0.461 RESID 125 (I): HA 3.409 3.409 3.928 -0.519 RESID 125 (I): CA 60.131 60.131 63.994 -3.863 RESID 125 (I): CB 33.240 33.240 38.806 -5.566 RESID 125 (I): H 7.762 7.762 7.638 0.124 RESID 126 (R): N 117.729 117.729 117.888 -0.159 RESID 126 (R): HA 3.883 3.883 3.967 -0.084 RESID 126 (R): CA 56.673 56.673 59.408 -2.735 RESID 126 (R): CB 29.478 29.478 30.072 -0.594 RESID 126 (R): H 8.055 8.055 8.687 -0.632 RESID 127 (E): N 117.539 117.539 116.712 0.827 RESID 127 (E): HA 3.861 3.861 4.156 -0.295 RESID 127 (E): CA 56.319 56.319 58.328 -2.010 RESID 127 (E): CB 26.286 26.286 29.199 -2.913 RESID 127 (E): H 7.700 7.700 7.735 -0.035 RESID 128 (A): N 116.677 116.677 119.809 -3.132 RESID 128 (A): HA 4.500 4.500 4.508 -0.008 RESID 128 (A): CA 48.205 48.205 51.725 -3.521 RESID 128 (A): CB 19.633 19.633 20.826 -1.193 RESID 128 (A): H 7.223 7.223 7.573 -0.350 RESID 129 (D): N 118.030 118.030 119.100 -1.070 RESID 129 (D): HA 4.460 4.460 4.671 -0.211 RESID 129 (D): CA 51.485 51.485 56.278 -4.793 RESID 129 (D): CB 38.195 38.195 41.174 -2.979 RESID 129 (D): H 7.895 7.895 8.319 -0.424 RESID 130 (I): N 127.693 127.693 126.304 1.389 RESID 130 (I): HA 3.797 3.797 3.998 -0.201 RESID 130 (I): CA 60.522 60.522 63.384 -2.862 RESID 130 (I): CB 36.090 36.090 38.609 -2.519 RESID 130 (I): H 8.148 8.148 9.106 -0.958 RESID 131 (D): N 116.409 116.409 118.022 -1.613 RESID 131 (D): HA 4.376 4.376 4.663 -0.287 RESID 131 (D): CA 51.187 51.187 54.384 -3.197 RESID 131 (D): CB 37.468 37.468 41.995 -4.527 RESID 131 (D): H 8.288 8.288 8.102 0.186 RESID 132 (G): N 108.363 108.363 108.172 0.191 RESID 132 (G): CA 44.638 44.638 45.347 -0.709 RESID 132 (G): H 7.630 7.630 7.766 -0.136 RESID 133 (D): N 120.183 120.183 120.352 -0.169 RESID 133 (D): HA 4.329 4.329 4.510 -0.181 RESID 133 (D): CA 50.942 50.942 55.341 -4.399 RESID 133 (D): CB 37.458 37.458 41.391 -3.933 RESID 133 (D): H 8.298 8.298 8.711 -0.413 RESID 134 (G): N 112.149 112.149 106.529 5.620 RESID 134 (G): CA 43.122 43.122 45.190 -2.068 RESID 134 (G): H 10.079 10.079 7.932 2.147 RESID 135 (Q): N 115.069 115.069 118.305 -3.236 RESID 135 (Q): HA 4.844 4.844 4.457 0.387 RESID 135 (Q): CA 50.454 50.454 54.236 -3.782 RESID 135 (Q): CB 30.614 30.614 30.180 0.434 RESID 135 (Q): H 7.922 7.922 7.743 0.179 RESID 136 (V): N 125.107 125.107 124.802 0.305 RESID 136 (V): HA 5.096 5.096 4.046 1.050 RESID 136 (V): CA 58.713 58.713 63.153 -4.440 RESID 136 (V): CB 31.416 31.416 31.939 -0.523 RESID 136 (V): H 9.046 9.046 8.153 0.893 RESID 137 (N): N 128.858 128.858 123.503 5.355 RESID 137 (N): HA 5.226 5.226 4.889 0.337 RESID 137 (N): CA 48.352 48.352 51.889 -3.537 RESID 137 (N): CB 35.640 35.640 39.917 -4.277 RESID 137 (N): H 9.458 9.458 8.758 0.700 RESID 138 (Y): N 118.481 118.481 120.599 -2.118 RESID 138 (Y): HA 3.603 3.603 4.090 -0.487 RESID 138 (Y): CA 59.669 59.669 62.449 -2.780 RESID 138 (Y): CB 37.572 37.572 38.441 -0.869 RESID 138 (Y): H 8.235 8.235 8.611 -0.376 RESID 139 (E): N 118.474 118.474 118.544 -0.070 RESID 139 (E): HA 3.868 3.868 3.897 -0.029 RESID 139 (E): CA 57.540 57.540 59.556 -2.016 RESID 139 (E): CB 26.274 26.274 28.707 -2.433 RESID 139 (E): H 8.067 8.067 8.916 -0.849 RESID 140 (E): N 119.279 119.279 118.441 0.838 RESID 140 (E): HA 3.880 3.880 4.209 -0.329 RESID 140 (E): CA 56.025 56.025 58.856 -2.831 RESID 140 (E): CB 26.274 26.274 29.695 -3.421 RESID 140 (E): H 8.742 8.742 8.520 0.222 RESID 141 (F): N 124.141 124.141 118.272 5.869 RESID 141 (F): HA 3.602 3.602 4.352 -0.750 RESID 141 (F): CA 59.447 59.447 58.974 0.473 RESID 141 (F): CB 37.686 37.686 38.595 -0.909 RESID 141 (F): H 8.593 8.593 7.348 1.245 RESID 142 (V): N 118.383 118.383 117.812 0.571 RESID 142 (V): HA 2.986 2.986 3.808 -0.822 RESID 142 (V): CA 64.432 64.432 65.850 -1.418 RESID 142 (V): CB 28.908 28.908 31.750 -2.842 RESID 142 (V): H 8.776 8.776 8.029 0.747 RESID 143 (Q): N 119.891 119.891 119.870 0.021 RESID 143 (Q): HA 3.671 3.671 4.003 -0.332 RESID 143 (Q): CA 56.514 56.514 58.811 -2.297 RESID 143 (Q): CB 25.246 25.246 28.237 -2.991 RESID 143 (Q): H 7.787 7.787 7.801 -0.014 RESID 144 (M): N 118.429 118.429 116.965 1.464 RESID 144 (M): HA 3.892 3.892 4.314 -0.422 RESID 144 (M): CA 55.683 55.683 57.190 -1.507 RESID 144 (M): CB 28.110 28.110 31.748 -3.638 RESID 144 (M): H 7.450 7.450 7.643 -0.193 RESID 145 (M): N 114.145 114.145 115.848 -1.703 RESID 145 (M): HA 3.905 3.905 4.532 -0.627 RESID 145 (M): CA 53.630 53.630 56.391 -2.761 RESID 145 (M): CB 29.592 29.592 32.280 -2.688 RESID 145 (M): H 7.724 7.724 7.954 -0.230 RESID 146 (T): N 108.482 108.482 113.833 -5.351 RESID 146 (T): HA 4.170 4.170 4.451 -0.281 RESID 146 (T): CA 59.251 59.251 62.434 -3.183 RESID 146 (T): CB 67.896 67.896 70.311 -2.416 RESID 146 (T): H 7.700 7.700 7.683 0.017 RESID 147 (A): N 126.469 126.469 126.590 -0.121 RESID 147 (A): HA 4.095 4.095 4.018 0.077 RESID 147 (A): CA 50.307 50.307 54.337 -4.030 RESID 147 (A): CB 16.336 16.336 19.099 -2.763 RESID 147 (A): H 7.291 7.291 8.833 -1.542 N HA C CA CB H RESID 4 (L): -0.911 -0.195 ----- -2.335 -1.273 -0.028 RESID 5 (T): 3.316 -0.291 ----- -0.745 -3.012 0.997 RESID 6 (E): 0.275 -0.065 ----- -2.868 -2.758 0.080 RESID 7 (E): 1.295 -0.087 ----- -2.064 -2.531 0.244 RESID 8 (Q): 0.864 -0.250 ----- -1.645 -2.147 -0.096 RESID 9 (I): -1.737 -0.305 ----- 0.007 -1.323 0.725 RESID 10 (A): -0.471 -0.309 ----- -1.875 -3.913 -0.530 RESID 11 (E): 3.489 -0.991 ----- -0.508 -3.863 -0.111 RESID 12 (F): -0.137 0.058 ----- -3.477 -5.007 -0.298 RESID 13 (K): 1.148 0.203 ----- -1.534 -2.295 0.923 RESID 14 (E): -0.323 -0.219 ----- -2.114 -2.834 -0.053 RESID 15 (A): -1.520 0.000 ----- -2.075 -2.224 -1.046 RESID 16 (F): 1.499 -0.393 ----- 0.707 -2.707 1.016 RESID 17 (S): -4.046 -0.052 ----- -1.613 -2.674 0.732 RESID 18 (L): -0.021 -0.436 ----- -2.039 -3.628 -0.970 RESID 19 (F): 2.065 -0.603 ----- -0.933 -7.699 -0.213 RESID 20 (D): 0.696 0.089 ----- -2.619 -2.081 -0.709 RESID 21 (K): 0.155 -0.277 ----- -1.951 -2.781 -0.078 RESID 22 (D): -1.826 -0.078 ----- -3.651 -3.269 0.468 RESID 23 (G): 2.608 ----- ----- -1.399 ----- 0.203 RESID 24 (D): 0.131 -0.473 ----- -2.709 -3.655 0.404 RESID 25 (G): 2.363 ----- ----- -4.121 ----- 1.185 RESID 26 (T): -6.582 0.378 ----- -4.079 -0.576 -0.564 RESID 27 (I): -7.980 -1.123 ----- -0.422 -5.253 -0.850 RESID 28 (T): -5.001 0.360 ----- -4.668 -1.411 -0.389 RESID 29 (T): -3.494 -0.111 ----- -1.488 -2.978 -0.117 RESID 30 (K): -2.493 -0.082 ----- -3.066 -2.617 -1.089 RESID 31 (E): 2.652 -0.161 ----- 0.596 -3.986 -0.249 RESID 32 (L): -2.149 0.089 ----- -2.407 -2.044 -0.312 RESID 33 (G): -0.407 ----- ----- -1.983 ----- 0.633 RESID 34 (T): -0.233 -0.029 ----- -2.423 -2.796 0.387 RESID 35 (V): 1.398 -0.441 ----- -1.293 -2.217 0.604 RESID 36 (M): 0.802 -0.348 ----- 0.360 -5.589 0.362 RESID 37 (R): -0.493 -0.562 ----- -2.454 -2.921 0.031 RESID 38 (S): 1.703 -0.121 ----- -2.202 4.558 -0.286 RESID 39 (L): 1.264 0.005 ----- -3.571 -1.851 -0.100 RESID 40 (G): 0.178 ----- ----- -1.707 ----- -0.087 RESID 41 (Q): -3.457 -0.092 ----- -2.847 1.130 -0.078 RESID 42 (N): -5.829 0.031 ----- -1.105 -1.063 -0.008 RESID 44 (T): -1.864 -0.382 ----- -2.907 -2.149 0.593 RESID 45 (E): -4.399 -0.251 ----- -3.223 -2.958 -0.103 RESID 46 (A): -0.168 -0.412 ----- -2.294 -2.922 0.122 RESID 47 (E): 0.411 -0.136 ----- -2.323 -2.925 -0.723 RESID 48 (L): 1.327 -0.199 ----- -1.924 -2.212 0.599 RESID 49 (Q): 0.620 -0.381 ----- -1.052 -2.324 0.186 RESID 50 (D): -1.655 -0.341 ----- -2.006 -3.909 0.093 RESID 51 (M): 0.178 -0.503 ----- -0.854 -3.213 -0.666 RESID 52 (I): -1.117 -0.423 ----- -1.323 -2.449 0.694 RESID 53 (N): 2.693 -0.257 ----- -2.271 -3.557 0.731 RESID 54 (E): -1.066 -0.281 ----- -2.077 -3.998 -0.207 RESID 55 (V): -5.384 0.142 ----- -4.184 -2.221 -0.739 RESID 56 (D): 1.171 -0.108 ----- -3.085 -2.641 0.580 RESID 57 (A): 3.853 -0.245 ----- -1.116 -3.670 0.075 RESID 58 (D): -4.777 -0.184 ----- -3.725 -4.526 0.289 RESID 59 (G): 1.071 ----- ----- -0.966 ----- -0.248 RESID 60 (N): 2.053 -0.008 ----- -1.080 -0.903 1.020 RESID 61 (G): 0.836 ----- ----- -3.156 ----- 1.839 RESID 62 (T): -2.161 -0.461 ----- -1.200 -5.000 -0.006 RESID 63 (I): -4.276 -0.773 ----- 2.387 -4.454 -0.417 RESID 64 (D): -2.816 -0.399 ----- -2.784 -4.231 -0.310 RESID 65 (F): 1.464 -1.008 ----- -3.118 -2.373 0.243 RESID 67 (E): 2.049 -0.331 ----- -0.788 -3.073 -0.242 RESID 68 (F): 1.803 -0.465 ----- -1.913 -2.903 0.704 RESID 69 (L): -0.494 -0.977 ----- -2.457 -3.633 0.591 RESID 70 (T): -0.377 -0.215 ----- -2.434 -2.819 -0.191 RESID 71 (M): 2.215 -0.200 ----- -2.174 -2.321 0.244 RESID 72 (M): 0.448 -0.464 ----- -4.030 -3.627 0.516 RESID 73 (A): -0.018 -0.375 ----- -1.914 -3.590 -0.044 RESID 74 (R): -1.028 -0.316 ----- -1.582 -1.555 -0.255 RESID 75 (K): -0.982 -0.160 ----- -3.198 -5.880 -0.007 RESID 76 (M): 6.484 -1.318 ----- -2.025 -5.665 0.497 RESID 77 (K): 0.653 -0.342 ----- -2.156 -5.267 0.010 RESID 78 (D): 5.086 -0.527 ----- -3.387 -2.174 0.541 RESID 79 (T): -0.702 -0.244 ----- -2.695 -1.748 -0.025 RESID 80 (D): 3.866 0.012 ----- -4.234 -4.967 0.513 RESID 81 (S): 0.932 -0.166 ----- -3.642 -2.751 -0.317 RESID 82 (E): -0.342 -0.419 ----- -1.784 0.676 0.144 RESID 83 (E): 0.769 -0.256 ----- -1.696 0.119 -0.525 RESID 84 (E): -0.007 -0.475 ----- -1.886 -3.745 0.447 RESID 85 (I): 4.382 -0.218 ----- -1.837 -3.203 0.736 RESID 86 (R): 1.049 0.089 ----- -1.769 -2.338 0.197 RESID 87 (E): -1.206 -0.370 ----- -1.575 -3.334 0.333 RESID 88 (A): -1.669 -0.098 ----- -2.571 -3.008 0.233 RESID 89 (F): 3.915 -1.464 ----- 0.345 -1.385 1.628 RESID 90 (R): -2.919 -0.501 ----- -1.297 -2.243 0.140 RESID 91 (V): -1.326 -0.602 ----- -1.983 -3.646 -0.609 RESID 92 (F): -3.680 -0.521 ----- -2.288 -1.586 -0.795 RESID 93 (D): -3.878 -0.014 ----- -5.973 -4.660 0.077 RESID 94 (K): 0.332 -0.420 ----- -1.651 -2.901 -0.902 RESID 95 (D): -4.225 -0.092 ----- -4.048 -4.355 -0.329 RESID 96 (G): 1.879 ----- ----- -1.905 ----- -0.748 RESID 97 (N): 1.032 -0.251 ----- -3.103 -3.978 0.044 RESID 98 (G): 4.821 ----- ----- -2.880 ----- 2.757 RESID 99 (Y): -3.270 -0.086 ----- -2.278 0.397 0.140 RESID 100 (I): -0.228 0.289 ----- -2.794 -0.782 1.867 RESID 101 (S): 0.977 0.306 ----- -4.674 0.182 -0.114 RESID 102 (A): -1.588 -0.295 ----- -1.849 -3.373 0.339 RESID 103 (A): -1.429 -0.352 ----- -1.693 -3.572 -0.212 RESID 104 (E): -0.475 -0.252 ----- -2.441 -3.429 -0.030 RESID 105 (L): 0.975 -0.430 ----- -2.306 -3.043 -0.241 RESID 106 (R): -0.641 -0.178 ----- -3.140 0.830 1.117 RESID 107 (H): -0.359 -0.558 ----- -2.548 -3.204 -0.524 RESID 108 (V): -1.749 -0.188 ----- -2.216 -2.238 -0.869 RESID 109 (M): -3.380 0.157 ----- -5.495 -2.730 -0.327 RESID 110 (T): 3.031 -0.204 ----- -1.053 -2.426 0.238 RESID 111 (N): 4.230 -0.275 ----- -2.304 -3.364 0.719 RESID 112 (L): 2.184 0.044 ----- -3.490 -2.997 -0.210 RESID 113 (G): 2.994 ----- ----- -1.902 ----- -0.312 RESID 114 (E): -1.615 -0.225 ----- -3.158 -5.573 -0.554 RESID 115 (K): 3.079 -0.244 ----- -2.667 -3.152 0.197 RESID 116 (L): -1.307 -0.190 ----- -3.098 -2.354 -0.460 RESID 117 (T): -4.907 -0.041 ----- -3.626 -2.017 0.257 RESID 118 (D): 0.229 -0.365 ----- -2.584 -3.977 0.082 RESID 119 (E): 1.270 -0.507 ----- -0.482 -3.115 0.062 RESID 120 (E): 2.784 -0.340 ----- -1.382 -3.865 -0.715 RESID 121 (V): 6.792 -0.624 ----- 0.010 -3.292 0.601 RESID 122 (D): 0.946 -0.302 ----- -1.378 -1.889 -0.545 RESID 123 (E): 5.842 -0.576 ----- -0.375 -4.453 -0.184 RESID 124 (M): -1.391 -0.404 ----- -1.704 -4.003 -0.125 RESID 125 (I): 0.461 -0.519 ----- -3.863 -5.566 0.124 RESID 126 (R): -0.159 -0.084 ----- -2.735 -0.594 -0.632 RESID 127 (E): 0.827 -0.295 ----- -2.010 -2.913 -0.035 RESID 128 (A): -3.132 -0.008 ----- -3.521 -1.193 -0.350 RESID 129 (D): -1.070 -0.211 ----- -4.793 -2.979 -0.424 RESID 130 (I): 1.389 -0.201 ----- -2.862 -2.519 -0.958 RESID 131 (D): -1.613 -0.287 ----- -3.197 -4.527 0.186 RESID 132 (G): 0.191 ----- ----- -0.709 ----- -0.136 RESID 133 (D): -0.169 -0.181 ----- -4.399 -3.933 -0.413 RESID 134 (G): 5.620 ----- ----- -2.068 ----- 2.147 RESID 135 (Q): -3.236 0.387 ----- -3.782 0.434 0.179 RESID 136 (V): 0.305 1.050 ----- -4.440 -0.523 0.893 RESID 137 (N): 5.355 0.337 ----- -3.537 -4.277 0.700 RESID 138 (Y): -2.118 -0.487 ----- -2.780 -0.869 -0.376 RESID 139 (E): -0.070 -0.029 ----- -2.016 -2.433 -0.849 RESID 140 (E): 0.838 -0.329 ----- -2.831 -3.421 0.222 RESID 141 (F): 5.869 -0.750 ----- 0.473 -0.909 1.245 RESID 142 (V): 0.571 -0.822 ----- -1.418 -2.842 0.747 RESID 143 (Q): 0.021 -0.332 ----- -2.297 -2.991 -0.014 RESID 144 (M): 1.464 -0.422 ----- -1.507 -3.638 -0.193 RESID 145 (M): -1.703 -0.627 ----- -2.761 -2.688 -0.230 RESID 146 (T): -5.351 -0.281 ----- -3.183 -2.416 0.017 RESID 147 (A): -0.121 0.077 ----- -4.030 -2.763 -1.542 DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 143 Average Difference: 0.012 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 154 Average Difference: 0.207 +/- 0.345 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: 2.592 ppm Count: 143 Average Difference: 2.263 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 3.201 ppm Count: 132 Average Difference: 2.777 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 143 Average Difference: -0.070 +/- 0.643 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 116.666 1.454 RESID 3 (Q): HA 4.688 4.688 4.312 0.376 RESID 3 (Q): CA 53.500 53.500 55.003 -1.503 RESID 3 (Q): CB 29.475 29.475 31.604 -2.129 RESID 3 (Q): H 8.134 8.134 7.635 0.499 RESID 4 (L): N 121.407 121.407 121.019 0.388 RESID 4 (L): HA 4.460 4.460 4.704 -0.244 RESID 4 (L): CA 51.650 51.650 54.571 -2.921 RESID 4 (L): CB 40.715 40.715 41.626 -0.911 RESID 4 (L): H 8.202 8.202 8.326 -0.124 RESID 5 (T): N 112.733 112.733 109.914 2.819 RESID 5 (T): HA 4.265 4.265 4.468 -0.203 RESID 5 (T): CA 59.433 59.433 60.428 -0.995 RESID 5 (T): CB 67.475 67.475 70.116 -2.641 RESID 5 (T): H 8.691 8.691 7.688 1.003 RESID 6 (E): N 119.971 119.971 120.625 -0.654 RESID 6 (E): HA 3.854 3.854 4.002 -0.148 RESID 6 (E): CA 56.756 56.756 59.556 -2.800 RESID 6 (E): CB 26.508 26.508 29.368 -2.860 RESID 6 (E): H 8.953 8.953 8.909 0.044 RESID 7 (E): N 119.133 119.133 117.151 1.982 RESID 7 (E): HA 3.898 3.898 3.985 -0.087 RESID 7 (E): CA 56.756 56.756 58.887 -2.131 RESID 7 (E): CB 26.279 26.279 28.898 -2.619 RESID 7 (E): H 8.653 8.653 8.481 0.172 RESID 8 (Q): N 120.207 120.207 119.589 0.618 RESID 8 (Q): HA 3.957 3.957 4.226 -0.269 RESID 8 (Q): CA 57.099 57.099 58.533 -1.434 RESID 8 (Q): CB 26.737 26.737 28.613 -1.876 RESID 8 (Q): H 7.645 7.645 7.726 -0.081 RESID 9 (I): N 118.171 118.171 120.439 -2.268 RESID 9 (I): HA 3.354 3.354 3.576 -0.222 RESID 9 (I): CA 62.714 62.714 64.810 -2.096 RESID 9 (I): CB 35.216 35.216 37.849 -2.633 RESID 9 (I): H 8.153 8.153 7.306 0.847 RESID 10 (A): N 120.124 120.124 120.692 -0.568 RESID 10 (A): HA 3.966 3.966 4.246 -0.280 RESID 10 (A): CA 52.746 52.746 54.758 -2.013 RESID 10 (A): CB 15.165 15.165 18.819 -3.654 RESID 10 (A): H 7.835 7.835 8.314 -0.479 RESID 11 (E): N 119.983 119.983 116.128 3.855 RESID 11 (E): HA 3.904 3.904 4.876 -0.972 RESID 11 (E): CA 56.560 56.560 57.024 -0.464 RESID 11 (E): CB 27.425 27.425 31.375 -3.950 RESID 11 (E): H 7.706 7.706 7.843 -0.137 RESID 12 (F): N 119.907 119.907 120.062 -0.155 RESID 12 (F): HA 4.726 4.726 4.517 0.209 RESID 12 (F): CA 55.839 55.839 59.748 -3.909 RESID 12 (F): CB 33.955 33.955 38.659 -4.704 RESID 12 (F): H 8.728 8.728 8.852 -0.124 RESID 13 (K): N 121.208 121.208 120.022 1.186 RESID 13 (K): HA 3.904 3.904 3.575 0.329 RESID 13 (K): CA 57.290 57.290 58.807 -1.517 RESID 13 (K): CB 30.174 30.174 32.566 -2.392 RESID 13 (K): H 9.161 9.161 8.076 1.085 RESID 14 (E): N 120.226 120.226 120.036 0.190 RESID 14 (E): HA 3.953 3.953 4.217 -0.264 RESID 14 (E): CA 56.460 56.460 58.545 -2.085 RESID 14 (E): CB 26.623 26.623 29.505 -2.882 RESID 14 (E): H 7.980 7.980 8.066 -0.086 RESID 15 (A): N 120.572 120.572 122.147 -1.575 RESID 15 (A): HA 4.170 4.170 4.234 -0.064 RESID 15 (A): CA 52.750 52.750 54.961 -2.211 RESID 15 (A): CB 16.425 16.425 18.873 -2.448 RESID 15 (A): H 7.563 7.563 8.666 -1.103 RESID 16 (F): N 117.784 117.784 116.948 0.836 RESID 16 (F): HA 3.904 3.904 4.711 -0.807 RESID 16 (F): CA 59.540 59.540 59.364 0.176 RESID 16 (F): CB 36.820 36.820 40.108 -3.288 RESID 16 (F): H 8.453 8.453 7.684 0.769 RESID 17 (S): N 110.774 110.774 116.267 -5.493 RESID 17 (S): HA 4.086 4.086 4.073 0.013 RESID 17 (S): CA 58.560 58.560 60.539 -1.979 RESID 17 (S): CB 60.651 60.651 63.163 -2.512 RESID 17 (S): H 8.351 8.351 7.853 0.498 RESID 18 (L): N 120.947 120.947 121.861 -0.914 RESID 18 (L): HA 3.614 3.614 4.076 -0.462 RESID 18 (L): CA 55.839 55.839 58.336 -2.497 RESID 18 (L): CB 39.111 39.111 42.544 -3.433 RESID 18 (L): H 7.278 7.278 8.102 -0.824 RESID 19 (F): N 114.458 114.458 115.055 -0.597 RESID 19 (F): HA 3.904 3.904 4.505 -0.601 RESID 19 (F): CA 56.870 56.870 57.704 -0.834 RESID 19 (F): CB 33.841 33.841 41.939 -8.098 RESID 19 (F): H 7.304 7.304 7.512 -0.208 RESID 20 (D): N 122.233 122.233 122.935 -0.702 RESID 20 (D): HA 4.874 4.874 4.724 0.150 RESID 20 (D): CA 50.454 50.454 53.513 -3.059 RESID 20 (D): CB 37.622 37.622 39.318 -1.696 RESID 20 (D): H 7.233 7.233 8.094 -0.861 RESID 21 (K): N 123.433 123.433 122.358 1.075 RESID 21 (K): HA 3.771 3.771 4.046 -0.275 RESID 21 (K): CA 56.025 56.025 58.429 -2.404 RESID 21 (K): CB 29.601 29.601 32.377 -2.776 RESID 21 (K): H 8.007 8.007 7.617 0.390 RESID 22 (D): N 116.890 116.890 118.741 -1.851 RESID 22 (D): HA 4.400 4.400 4.537 -0.137 RESID 22 (D): CA 50.683 50.683 54.511 -3.828 RESID 22 (D): CB 37.049 37.049 41.074 -4.025 RESID 22 (D): H 8.641 8.641 8.222 0.419 RESID 23 (G): N 110.068 110.068 106.533 3.535 RESID 23 (G): CA 43.745 43.745 45.271 -1.526 RESID 23 (G): H 7.938 7.938 8.102 -0.164 RESID 24 (D): N 120.219 120.219 119.899 0.320 RESID 24 (D): HA 4.367 4.367 4.745 -0.378 RESID 24 (D): CA 51.040 51.040 54.082 -3.042 RESID 24 (D): CB 37.438 37.438 40.840 -3.402 RESID 24 (D): H 8.723 8.723 8.050 0.673 RESID 25 (G): N 111.889 111.889 108.969 2.920 RESID 25 (G): CA 42.680 42.680 46.823 -4.143 RESID 25 (G): H 10.132 10.132 8.902 1.230 RESID 26 (T): N 109.844 109.844 116.601 -6.757 RESID 26 (T): HA 5.386 5.386 5.051 0.335 RESID 26 (T): CA 56.950 56.950 61.143 -4.193 RESID 26 (T): CB 70.234 70.234 70.998 -0.763 RESID 26 (T): H 7.507 7.507 8.145 -0.638 RESID 27 (I): N 110.289 110.289 116.697 -6.408 RESID 27 (I): HA 3.891 3.891 4.907 -1.016 RESID 27 (I): CA 58.360 58.360 58.851 -0.491 RESID 27 (I): CB 35.559 35.559 41.890 -6.331 RESID 27 (I): H 8.191 8.191 9.031 -0.840 RESID 28 (T): N 110.507 110.507 114.360 -3.853 RESID 28 (T): HA 4.895 4.895 4.392 0.503 RESID 28 (T): CA 57.787 57.787 62.194 -4.407 RESID 28 (T): CB 68.099 68.099 69.074 -0.975 RESID 28 (T): H 8.265 8.265 8.001 0.264 RESID 29 (T): N 112.331 112.331 114.640 -2.309 RESID 29 (T): HA 3.941 3.941 4.095 -0.154 RESID 29 (T): CA 63.840 63.840 64.957 -1.117 RESID 29 (T): CB 65.807 65.807 69.039 -3.232 RESID 29 (T): H 8.225 8.225 8.296 -0.071 RESID 30 (K): N 118.985 118.985 120.396 -1.411 RESID 30 (K): HA 3.965 3.965 4.014 -0.049 RESID 30 (K): CA 55.839 55.839 58.602 -2.763 RESID 30 (K): CB 29.372 29.372 32.008 -2.636 RESID 30 (K): H 7.559 7.559 8.594 -1.035 RESID 31 (E): N 117.233 117.233 114.978 2.255 RESID 31 (E): HA 3.965 3.965 4.254 -0.289 RESID 31 (E): CA 57.140 57.140 56.947 0.193 RESID 31 (E): CB 26.393 26.393 30.071 -3.678 RESID 31 (E): H 7.431 7.431 7.610 -0.179 RESID 32 (L): N 120.701 120.701 122.705 -2.004 RESID 32 (L): HA 3.880 3.880 3.941 -0.061 RESID 32 (L): CA 55.520 55.520 57.593 -2.073 RESID 32 (L): CB 39.226 39.226 41.304 -2.078 RESID 32 (L): H 7.270 7.270 7.566 -0.296 RESID 33 (G): N 105.217 105.217 105.262 -0.045 RESID 33 (G): CA 45.642 45.642 47.575 -1.933 RESID 33 (G): H 8.737 8.737 8.155 0.582 RESID 34 (T): N 118.196 118.196 118.946 -0.750 RESID 34 (T): HA 3.916 3.916 4.065 -0.149 RESID 34 (T): CA 63.859 63.859 66.841 -2.982 RESID 34 (T): CB 65.807 65.807 68.577 -2.770 RESID 34 (T): H 7.446 7.446 7.687 -0.241 RESID 35 (V): N 122.546 122.546 121.584 0.962 RESID 35 (V): HA 3.373 3.373 3.836 -0.463 RESID 35 (V): CA 64.088 64.088 66.092 -2.004 RESID 35 (V): CB 28.799 28.799 31.194 -2.395 RESID 35 (V): H 7.889 7.889 7.774 0.115 RESID 36 (M): N 118.307 118.307 118.184 0.123 RESID 36 (M): HA 3.880 3.880 4.042 -0.162 RESID 36 (M): CA 56.870 56.870 59.042 -2.172 RESID 36 (M): CB 26.279 26.279 32.915 -6.636 RESID 36 (M): H 8.386 8.386 7.875 0.511 RESID 37 (R): N 119.233 119.233 119.025 0.208 RESID 37 (R): HA 3.904 3.904 4.570 -0.666 RESID 37 (R): CA 56.170 56.170 58.733 -2.562 RESID 37 (R): CB 27.310 27.310 30.268 -2.958 RESID 37 (R): H 8.451 8.451 8.327 0.124 RESID 38 (S): N 118.720 118.720 116.865 1.855 RESID 38 (S): HA 4.176 4.176 4.271 -0.095 RESID 38 (S): CA 59.250 59.250 61.373 -2.123 RESID 38 (S): CB 67.411 67.411 62.791 4.620 RESID 38 (S): H 8.040 8.040 8.205 -0.165 RESID 39 (L): N 120.896 120.896 119.814 1.082 RESID 39 (L): HA 4.460 4.460 4.431 0.029 RESID 39 (L): CA 51.330 51.330 55.071 -3.741 RESID 39 (L): CB 40.257 40.257 42.243 -1.986 RESID 39 (L): H 7.263 7.263 7.395 -0.132 RESID 40 (G): N 106.917 106.917 106.873 0.044 RESID 40 (G): CA 42.880 42.880 44.664 -1.784 RESID 40 (G): H 7.841 7.841 7.935 -0.094 RESID 41 (Q): N 117.171 117.171 120.285 -3.114 RESID 41 (Q): HA 4.243 4.243 4.244 -0.001 RESID 41 (Q): CA 52.631 52.631 55.547 -2.916 RESID 41 (Q): CB 30.747 30.747 29.722 1.025 RESID 41 (Q): H 7.687 7.687 7.669 0.018 RESID 42 (N): N 116.423 116.423 121.413 -4.990 RESID 42 (N): HA 5.016 5.016 5.024 -0.008 RESID 42 (N): CA 48.640 48.640 50.355 -1.714 RESID 42 (N): CB 36.591 36.591 38.905 -2.314 RESID 42 (N): H 8.601 8.601 8.727 -0.126 RESID 44 (T): N 113.033 113.033 114.792 -1.759 RESID 44 (T): HA 4.279 4.279 4.574 -0.295 RESID 44 (T): CA 57.640 57.640 60.566 -2.926 RESID 44 (T): CB 68.328 68.328 70.346 -2.018 RESID 44 (T): H 8.711 8.711 7.949 0.762 RESID 45 (E): N 120.233 120.233 122.227 -1.994 RESID 45 (E): HA 3.892 3.892 4.198 -0.306 RESID 45 (E): CA 56.756 56.756 58.607 -1.851 RESID 45 (E): CB 26.393 26.393 29.431 -3.038 RESID 45 (E): H 8.781 8.781 8.854 -0.073 RESID 46 (A): N 120.833 120.833 122.396 -1.563 RESID 46 (A): HA 3.868 3.868 4.214 -0.346 RESID 46 (A): CA 52.310 52.310 54.697 -2.387 RESID 46 (A): CB 15.394 15.394 18.450 -3.056 RESID 46 (A): H 8.251 8.251 8.125 0.126 RESID 47 (E): N 118.672 118.672 118.576 0.096 RESID 47 (E): HA 3.965 3.965 4.186 -0.221 RESID 47 (E): CA 56.641 56.641 58.660 -2.019 RESID 47 (E): CB 26.623 26.623 29.321 -2.698 RESID 47 (E): H 7.668 7.668 8.551 -0.883 RESID 48 (L): N 119.645 119.645 119.060 0.585 RESID 48 (L): HA 3.892 3.892 4.114 -0.222 RESID 48 (L): CA 55.610 55.610 57.684 -2.074 RESID 48 (L): CB 39.340 39.340 41.427 -2.087 RESID 48 (L): H 8.244 8.244 7.646 0.598 RESID 49 (Q): N 117.446 117.446 117.088 0.358 RESID 49 (Q): HA 3.892 3.892 4.254 -0.362 RESID 49 (Q): CA 56.756 56.756 57.666 -0.910 RESID 49 (Q): CB 26.508 26.508 28.881 -2.373 RESID 49 (Q): H 7.980 7.980 7.747 0.233 RESID 50 (D): N 118.733 118.733 120.787 -2.054 RESID 50 (D): HA 4.267 4.267 4.553 -0.286 RESID 50 (D): CA 54.700 54.700 56.992 -2.292 RESID 50 (D): CB 37.622 37.622 41.283 -3.661 RESID 50 (D): H 7.761 7.761 7.643 0.118 RESID 51 (M): N 118.996 118.996 118.194 0.802 RESID 51 (M): HA 3.892 3.892 4.440 -0.548 RESID 51 (M): CA 56.560 56.560 57.021 -0.461 RESID 51 (M): CB 29.601 29.601 32.616 -3.015 RESID 51 (M): H 7.900 7.900 8.522 -0.622 RESID 52 (I): N 118.833 118.833 120.056 -1.223 RESID 52 (I): HA 3.348 3.348 3.864 -0.516 RESID 52 (I): CA 62.484 62.484 63.810 -1.326 RESID 52 (I): CB 35.330 35.330 37.625 -2.295 RESID 52 (I): H 8.261 8.261 7.651 0.610 RESID 53 (N): N 117.296 117.296 116.240 1.056 RESID 53 (N): HA 4.243 4.243 4.522 -0.279 RESID 53 (N): CA 53.090 53.090 55.779 -2.689 RESID 53 (N): CB 35.330 35.330 38.869 -3.539 RESID 53 (N): H 8.186 8.186 7.521 0.665 RESID 54 (E): N 117.133 117.133 118.177 -1.044 RESID 54 (E): HA 3.965 3.965 4.295 -0.330 RESID 54 (E): CA 56.412 56.412 58.072 -1.660 RESID 54 (E): CB 26.508 26.508 30.518 -4.011 RESID 54 (E): H 7.501 7.501 7.671 -0.170 RESID 55 (V): N 112.928 112.928 118.759 -5.831 RESID 55 (V): HA 4.194 4.194 3.927 0.267 RESID 55 (V): CA 59.505 59.505 66.117 -6.612 RESID 55 (V): CB 30.174 30.174 32.421 -2.247 RESID 55 (V): H 7.575 7.575 8.244 -0.669 RESID 56 (D): N 121.771 121.771 119.521 2.250 RESID 56 (D): HA 4.388 4.388 4.490 -0.102 RESID 56 (D): CA 50.990 50.990 53.923 -2.933 RESID 56 (D): CB 36.820 36.820 39.507 -2.687 RESID 56 (D): H 8.401 8.401 8.171 0.230 RESID 57 (A): N 124.771 124.771 121.160 3.611 RESID 57 (A): HA 4.001 4.001 4.272 -0.271 RESID 57 (A): CA 52.402 52.402 53.462 -1.060 RESID 57 (A): CB 15.280 15.280 19.024 -3.744 RESID 57 (A): H 8.097 8.097 8.161 -0.064 RESID 58 (D): N 114.518 114.518 119.689 -5.171 RESID 58 (D): HA 4.400 4.400 4.590 -0.190 RESID 58 (D): CA 50.798 50.798 54.544 -3.746 RESID 58 (D): CB 36.934 36.934 41.501 -4.567 RESID 58 (D): H 8.376 8.376 7.958 0.418 RESID 59 (G): N 108.798 108.798 107.868 0.930 RESID 59 (G): CA 44.490 44.490 45.328 -0.838 RESID 59 (G): H 7.827 7.827 8.451 -0.624 RESID 60 (N): N 119.696 119.696 117.988 1.708 RESID 60 (N): HA 4.688 4.688 4.799 -0.111 RESID 60 (N): CA 51.943 51.943 52.769 -0.826 RESID 60 (N): CB 38.424 38.424 39.425 -1.001 RESID 60 (N): H 9.253 9.253 8.365 0.888 RESID 61 (G): N 110.108 110.108 109.513 0.595 RESID 61 (G): CA 42.870 42.870 46.167 -3.297 RESID 61 (G): H 10.004 10.004 8.032 1.972 RESID 62 (T): N 110.533 110.533 112.493 -1.960 RESID 62 (T): HA 4.629 4.629 5.015 -0.386 RESID 62 (T): CA 59.162 59.162 60.851 -1.689 RESID 62 (T): CB 67.526 67.526 72.754 -5.228 RESID 62 (T): H 7.481 7.481 7.399 0.082 RESID 63 (I): N 118.533 118.533 123.720 -5.187 RESID 63 (I): HA 3.783 3.783 4.459 -0.676 RESID 63 (I): CA 60.537 60.537 59.119 1.418 RESID 63 (I): CB 36.018 36.018 41.230 -5.212 RESID 63 (I): H 8.820 8.820 9.164 -0.344 RESID 64 (D): N 122.928 122.928 125.110 -2.182 RESID 64 (D): HA 4.327 4.327 4.875 -0.548 RESID 64 (D): CA 51.027 51.027 53.300 -2.273 RESID 64 (D): CB 37.278 37.278 41.946 -4.668 RESID 64 (D): H 8.380 8.380 8.627 -0.247 RESID 65 (F): N 118.559 118.559 116.042 2.517 RESID 65 (F): HA 3.880 3.880 3.439 0.441 RESID 65 (F): CA 56.870 56.870 59.977 -3.107 RESID 65 (F): CB 33.497 33.497 36.178 -2.681 RESID 65 (F): H 8.559 8.559 7.658 0.901 RESID 67 (E): N 117.546 117.546 115.991 1.555 RESID 67 (E): HA 3.904 3.904 4.150 -0.246 RESID 67 (E): CA 56.870 56.870 58.411 -1.541 RESID 67 (E): CB 26.623 26.623 30.198 -3.575 RESID 67 (E): H 7.995 7.995 7.934 0.061 RESID 68 (F): N 122.032 122.032 115.560 6.472 RESID 68 (F): HA 3.904 3.904 4.675 -0.771 RESID 68 (F): CA 59.047 59.047 57.760 1.287 RESID 68 (F): CB 36.934 36.934 38.161 -1.227 RESID 68 (F): H 8.377 8.377 7.041 1.336 RESID 69 (L): N 118.488 118.488 121.034 -2.546 RESID 69 (L): HA 3.179 3.179 4.141 -0.962 RESID 69 (L): CA 55.158 55.158 58.130 -2.972 RESID 69 (L): CB 38.195 38.195 41.439 -3.244 RESID 69 (L): H 8.393 8.393 7.465 0.928 RESID 70 (T): N 115.208 115.208 115.206 0.002 RESID 70 (T): HA 3.638 3.638 3.914 -0.276 RESID 70 (T): CA 63.630 63.630 66.159 -2.529 RESID 70 (T): CB 65.578 65.578 68.475 -2.897 RESID 70 (T): H 7.658 7.658 8.017 -0.359 RESID 71 (M): N 121.221 121.221 119.518 1.703 RESID 71 (M): HA 3.892 3.892 4.271 -0.379 RESID 71 (M): CA 56.303 56.303 58.638 -2.335 RESID 71 (M): CB 29.831 29.831 32.600 -2.769 RESID 71 (M): H 7.653 7.653 7.493 0.160 RESID 72 (M): N 117.459 117.459 117.845 -0.386 RESID 72 (M): HA 3.892 3.892 4.414 -0.522 RESID 72 (M): CA 53.777 53.777 57.603 -3.826 RESID 72 (M): CB 29.029 29.029 32.821 -3.792 RESID 72 (M): H 7.956 7.956 7.709 0.247 RESID 73 (A): N 120.856 120.856 121.082 -0.226 RESID 73 (A): HA 3.868 3.868 4.229 -0.361 RESID 73 (A): CA 52.402 52.402 54.688 -2.286 RESID 73 (A): CB 15.280 15.280 18.988 -3.708 RESID 73 (A): H 8.230 8.230 8.335 -0.105 RESID 74 (R): N 116.530 116.530 117.196 -0.666 RESID 74 (R): HA 3.892 3.892 4.206 -0.314 RESID 74 (R): CA 56.297 56.297 58.079 -1.782 RESID 74 (R): CB 27.997 27.997 29.335 -1.338 RESID 74 (R): H 7.409 7.409 7.781 -0.372 RESID 75 (K): N 118.008 118.008 120.061 -2.053 RESID 75 (K): HA 3.965 3.965 4.145 -0.180 RESID 75 (K): CA 55.495 55.495 58.743 -3.248 RESID 75 (K): CB 26.279 26.279 32.505 -6.226 RESID 75 (K): H 7.657 7.657 7.725 -0.068 RESID 76 (M): N 117.646 117.646 112.930 4.716 RESID 76 (M): HA 4.146 4.146 4.655 -0.509 RESID 76 (M): CA 53.947 53.947 56.549 -2.602 RESID 76 (M): CB 29.487 29.487 34.529 -5.042 RESID 76 (M): H 7.883 7.883 7.380 0.503 RESID 77 (K): N 120.334 120.334 119.106 1.228 RESID 77 (K): HA 3.941 3.941 4.076 -0.135 RESID 77 (K): CA 56.526 56.526 58.721 -2.195 RESID 77 (K): CB 27.425 27.425 32.432 -5.008 RESID 77 (K): H 7.658 7.658 8.111 -0.453 RESID 78 (D): N 121.733 121.733 116.827 4.906 RESID 78 (D): HA 4.194 4.194 4.717 -0.523 RESID 78 (D): CA 52.516 52.516 54.919 -2.403 RESID 78 (D): CB 40.028 40.028 42.172 -2.144 RESID 78 (D): H 8.212 8.212 7.947 0.265 RESID 79 (T): N 114.651 114.651 117.035 -2.384 RESID 79 (T): HA 4.170 4.170 4.293 -0.123 RESID 79 (T): CA 59.391 59.391 62.402 -3.011 RESID 79 (T): CB 67.067 67.067 68.598 -1.531 RESID 79 (T): H 8.048 8.048 8.024 0.024 RESID 80 (D): N 122.484 122.484 128.941 -6.457 RESID 80 (D): HA 4.363 4.363 4.324 0.039 RESID 80 (D): CA 50.850 50.850 55.758 -4.908 RESID 80 (D): CB 36.705 36.705 41.562 -4.857 RESID 80 (D): H 8.432 8.432 8.324 0.108 RESID 81 (S): N 117.135 117.135 118.407 -1.272 RESID 81 (S): HA 4.267 4.267 4.263 0.004 RESID 81 (S): CA 56.870 56.870 60.280 -3.410 RESID 81 (S): CB 60.884 60.884 63.877 -2.993 RESID 81 (S): H 8.403 8.403 8.625 -0.222 RESID 82 (E): N 121.723 121.723 121.303 0.420 RESID 82 (E): HA 3.883 3.883 4.208 -0.325 RESID 82 (E): CA 56.707 56.707 58.742 -2.035 RESID 82 (E): CB 29.831 29.831 29.365 0.466 RESID 82 (E): H 8.443 8.443 8.330 0.113 RESID 83 (E): N 119.259 119.259 118.274 0.985 RESID 83 (E): HA 3.883 3.883 4.146 -0.263 RESID 83 (E): CA 56.606 56.606 58.456 -1.850 RESID 83 (E): CB 29.364 29.364 29.128 0.236 RESID 83 (E): H 8.118 8.118 8.571 -0.453 RESID 84 (E): N 118.060 118.060 117.336 0.724 RESID 84 (E): HA 3.871 3.871 4.375 -0.504 RESID 84 (E): CA 56.606 56.606 58.528 -1.922 RESID 84 (E): CB 25.817 25.817 29.472 -3.655 RESID 84 (E): H 8.212 8.212 7.946 0.266 RESID 85 (I): N 120.736 120.736 117.939 2.797 RESID 85 (I): HA 3.678 3.678 4.186 -0.508 RESID 85 (I): CA 62.484 62.484 63.899 -1.415 RESID 85 (I): CB 35.445 35.445 38.638 -3.193 RESID 85 (I): H 7.964 7.964 7.334 0.630 RESID 86 (R): N 121.452 121.452 120.009 1.443 RESID 86 (R): HA 3.989 3.989 4.270 -0.281 RESID 86 (R): CA 56.985 56.985 58.990 -2.005 RESID 86 (R): CB 26.856 26.856 29.727 -2.870 RESID 86 (R): H 8.351 8.351 8.127 0.224 RESID 87 (E): N 118.288 118.288 119.226 -0.938 RESID 87 (E): HA 3.861 3.861 4.286 -0.425 RESID 87 (E): CA 56.606 56.606 58.503 -1.897 RESID 87 (E): CB 25.817 25.817 29.446 -3.629 RESID 87 (E): H 8.238 8.238 7.880 0.358 RESID 88 (A): N 120.408 120.408 122.194 -1.786 RESID 88 (A): HA 4.013 4.013 4.336 -0.323 RESID 88 (A): CA 52.263 52.263 54.749 -2.486 RESID 88 (A): CB 15.080 15.080 18.594 -3.514 RESID 88 (A): H 7.960 7.960 8.137 -0.177 RESID 89 (F): N 118.123 118.123 117.273 0.850 RESID 89 (F): HA 3.058 3.058 4.384 -1.326 RESID 89 (F): CA 59.703 59.703 60.140 -0.437 RESID 89 (F): CB 36.774 36.774 38.880 -2.106 RESID 89 (F): H 8.498 8.498 7.647 0.851 RESID 90 (R): N 116.002 116.002 119.173 -3.171 RESID 90 (R): HA 3.892 3.892 4.193 -0.301 RESID 90 (R): CA 56.168 56.168 57.387 -1.219 RESID 90 (R): CB 27.654 27.654 30.076 -2.422 RESID 90 (R): H 7.860 7.860 7.640 0.220 RESID 91 (V): N 118.008 118.008 118.554 -0.546 RESID 91 (V): HA 3.243 3.243 3.672 -0.429 RESID 91 (V): CA 63.357 63.357 65.602 -2.245 RESID 91 (V): CB 28.444 28.444 32.224 -3.780 RESID 91 (V): H 7.300 7.300 7.558 -0.258 RESID 92 (F): N 113.024 113.024 114.150 -1.126 RESID 92 (F): HA 3.967 3.967 4.310 -0.343 RESID 92 (F): CA 57.558 57.558 59.305 -1.747 RESID 92 (F): CB 38.838 38.838 40.475 -1.637 RESID 92 (F): H 6.805 6.805 7.829 -1.024 RESID 93 (D): N 116.393 116.393 120.417 -4.024 RESID 93 (D): HA 4.496 4.496 4.470 0.026 RESID 93 (D): CA 49.525 49.525 55.287 -5.762 RESID 93 (D): CB 35.788 35.788 40.127 -4.339 RESID 93 (D): H 8.018 8.018 7.726 0.292 RESID 94 (K): N 125.158 125.158 124.814 0.344 RESID 94 (K): HA 3.892 3.892 4.282 -0.390 RESID 94 (K): CA 56.183 56.183 57.664 -1.481 RESID 94 (K): CB 29.945 29.945 32.746 -2.801 RESID 94 (K): H 7.721 7.721 8.474 -0.753 RESID 95 (D): N 113.893 113.893 118.140 -4.247 RESID 95 (D): HA 4.415 4.415 4.488 -0.073 RESID 95 (D): CA 50.683 50.683 54.770 -4.087 RESID 95 (D): CB 36.774 36.774 41.060 -4.287 RESID 95 (D): H 8.156 8.156 8.512 -0.356 RESID 96 (G): N 108.799 108.799 106.166 2.633 RESID 96 (G): CA 44.344 44.344 46.282 -1.938 RESID 96 (G): H 7.717 7.717 8.578 -0.861 RESID 97 (N): N 119.381 119.381 118.130 1.251 RESID 97 (N): HA 4.500 4.500 4.759 -0.259 RESID 97 (N): CA 49.916 49.916 52.934 -3.018 RESID 97 (N): CB 35.183 35.183 39.239 -4.056 RESID 97 (N): H 8.312 8.312 8.142 0.170 RESID 98 (G): N 112.330 112.330 106.810 5.520 RESID 98 (G): CA 42.434 42.434 45.341 -2.907 RESID 98 (G): H 10.555 10.555 7.973 2.582 RESID 99 (Y): N 116.075 116.075 119.202 -3.127 RESID 99 (Y): HA 4.871 4.871 5.121 -0.250 RESID 99 (Y): CA 53.582 53.582 55.792 -2.211 RESID 99 (Y): CB 39.981 39.981 39.332 0.649 RESID 99 (Y): H 7.650 7.650 7.492 0.158 RESID 100 (I): N 126.834 126.834 126.529 0.305 RESID 100 (I): HA 4.493 4.493 4.235 0.258 RESID 100 (I): CA 58.616 58.616 61.370 -2.754 RESID 100 (I): CB 35.903 35.903 36.438 -0.535 RESID 100 (I): H 10.037 10.037 8.554 1.483 RESID 101 (S): N 123.486 123.486 122.807 0.679 RESID 101 (S): HA 4.738 4.738 4.468 0.270 RESID 101 (S): CA 52.897 52.897 57.536 -4.639 RESID 101 (S): CB 64.134 64.134 64.983 -0.849 RESID 101 (S): H 8.904 8.904 9.134 -0.230 RESID 102 (A): N 122.796 122.796 124.564 -1.768 RESID 102 (A): HA 3.747 3.747 4.013 -0.266 RESID 102 (A): CA 53.093 53.093 54.982 -1.889 RESID 102 (A): CB 15.114 15.114 18.365 -3.251 RESID 102 (A): H 9.246 9.246 8.471 0.775 RESID 103 (A): N 118.362 118.362 118.860 -0.498 RESID 103 (A): HA 3.861 3.861 4.144 -0.283 RESID 103 (A): CA 52.409 52.409 53.739 -1.330 RESID 103 (A): CB 15.456 15.456 18.691 -3.235 RESID 103 (A): H 8.214 8.214 8.314 -0.100 RESID 104 (E): N 120.187 120.187 120.454 -0.267 RESID 104 (E): HA 3.904 3.904 4.143 -0.239 RESID 104 (E): CA 56.563 56.563 58.884 -2.321 RESID 104 (E): CB 26.400 26.400 29.805 -3.405 RESID 104 (E): H 7.864 7.864 7.827 0.037 RESID 105 (L): N 121.050 121.050 120.354 0.696 RESID 105 (L): HA 3.892 3.892 4.239 -0.347 RESID 105 (L): CA 55.732 55.732 58.026 -2.294 RESID 105 (L): CB 39.340 39.340 42.200 -2.861 RESID 105 (L): H 8.341 8.341 8.530 -0.189 RESID 106 (R): N 118.494 118.494 119.609 -1.115 RESID 106 (R): HA 3.904 3.904 4.050 -0.146 RESID 106 (R): CA 55.724 55.724 58.811 -3.087 RESID 106 (R): CB 29.945 29.945 29.143 0.802 RESID 106 (R): H 8.852 8.852 7.811 1.041 RESID 107 (H): N 118.921 118.921 119.123 -0.202 RESID 107 (H): HA 3.876 3.876 4.429 -0.553 RESID 107 (H): CA 56.807 56.807 59.286 -2.479 RESID 107 (H): CB 27.198 27.198 30.336 -3.138 RESID 107 (H): H 8.045 8.045 8.549 -0.504 RESID 108 (V): N 118.991 118.991 120.886 -1.895 RESID 108 (V): HA 3.385 3.385 3.601 -0.216 RESID 108 (V): CA 64.285 64.285 66.677 -2.392 RESID 108 (V): CB 28.908 28.908 31.380 -2.472 RESID 108 (V): H 7.766 7.766 8.592 -0.826 RESID 109 (M): N 115.789 115.789 119.110 -3.321 RESID 109 (M): HA 4.139 4.139 4.190 -0.051 RESID 109 (M): CA 54.461 54.461 57.775 -3.314 RESID 109 (M): CB 29.706 29.706 31.488 -1.782 RESID 109 (M): H 8.333 8.333 8.636 -0.303 RESID 110 (T): N 116.700 116.700 114.201 2.499 RESID 110 (T): HA 3.935 3.935 4.221 -0.286 RESID 110 (T): CA 63.845 63.845 65.219 -1.374 RESID 110 (T): CB 66.072 66.072 68.395 -2.323 RESID 110 (T): H 8.603 8.603 8.216 0.387 RESID 111 (N): N 123.354 123.354 118.284 5.070 RESID 111 (N): HA 4.242 4.242 4.539 -0.297 RESID 111 (N): CA 53.093 53.093 55.413 -2.321 RESID 111 (N): CB 35.292 35.292 38.568 -3.276 RESID 111 (N): H 7.991 7.991 7.246 0.745 RESID 112 (L): N 118.291 118.291 116.362 1.929 RESID 112 (L): HA 4.182 4.182 4.134 0.048 RESID 112 (L): CA 52.653 52.653 55.991 -3.338 RESID 112 (L): CB 39.738 39.738 42.728 -2.990 RESID 112 (L): H 7.754 7.754 7.899 -0.145 RESID 113 (G): N 106.894 106.894 103.863 3.031 RESID 113 (G): CA 42.536 42.536 44.426 -1.890 RESID 113 (G): H 7.778 7.778 8.072 -0.294 RESID 114 (E): N 119.776 119.776 121.347 -1.571 RESID 114 (E): HA 4.267 4.267 4.486 -0.219 RESID 114 (E): CA 52.067 52.067 55.226 -3.159 RESID 114 (E): CB 26.616 26.616 32.196 -5.580 RESID 114 (E): H 7.957 7.957 8.518 -0.561 RESID 115 (K): N 124.429 124.429 121.616 2.813 RESID 115 (K): HA 4.255 4.255 4.475 -0.220 RESID 115 (K): CA 52.848 52.848 55.519 -2.671 RESID 115 (K): CB 30.518 30.518 33.513 -2.995 RESID 115 (K): H 8.591 8.591 8.406 0.185 RESID 116 (L): N 124.724 124.724 125.761 -1.037 RESID 116 (L): HA 4.690 4.690 4.877 -0.187 RESID 116 (L): CA 51.089 51.089 53.936 -2.847 RESID 116 (L): CB 42.588 42.588 44.643 -2.055 RESID 116 (L): H 8.066 8.066 8.543 -0.477 RESID 117 (T): N 113.912 113.912 118.862 -4.950 RESID 117 (T): HA 4.302 4.302 4.342 -0.040 RESID 117 (T): CA 57.834 57.834 61.776 -3.942 RESID 117 (T): CB 68.580 68.580 70.510 -1.930 RESID 117 (T): H 9.165 9.165 8.995 0.170 RESID 118 (D): N 120.787 120.787 120.549 0.238 RESID 118 (D): HA 4.061 4.061 4.463 -0.402 RESID 118 (D): CA 55.243 55.243 57.849 -2.606 RESID 118 (D): CB 37.002 37.002 40.977 -3.975 RESID 118 (D): H 8.860 8.860 8.760 0.100 RESID 119 (E): N 119.091 119.091 115.659 3.432 RESID 119 (E): HA 3.892 3.892 4.209 -0.317 RESID 119 (E): CA 57.149 57.149 57.869 -0.720 RESID 119 (E): CB 25.931 25.931 29.438 -3.507 RESID 119 (E): H 8.618 8.618 8.295 0.323 RESID 120 (E): N 120.037 120.037 116.709 3.328 RESID 120 (E): HA 3.880 3.880 4.260 -0.380 RESID 120 (E): CA 56.319 56.319 57.632 -1.313 RESID 120 (E): CB 25.830 25.830 29.759 -3.929 RESID 120 (E): H 7.659 7.659 8.167 -0.508 RESID 121 (V): N 122.512 122.512 116.127 6.385 RESID 121 (V): HA 3.385 3.385 4.014 -0.629 RESID 121 (V): CA 64.090 64.090 64.108 -0.018 RESID 121 (V): CB 28.680 28.680 31.329 -2.649 RESID 121 (V): H 7.887 7.887 7.354 0.533 RESID 122 (D): N 119.993 119.993 119.843 0.150 RESID 122 (D): HA 4.157 4.157 4.533 -0.376 RESID 122 (D): CA 54.901 54.901 56.561 -1.660 RESID 122 (D): CB 37.572 37.572 39.808 -2.236 RESID 122 (D): H 7.973 7.973 8.471 -0.498 RESID 123 (E): N 119.521 119.521 115.449 4.072 RESID 123 (E): HA 3.880 3.880 4.422 -0.542 RESID 123 (E): CA 56.612 56.612 57.212 -0.599 RESID 123 (E): CB 26.172 26.172 30.986 -4.814 RESID 123 (E): H 7.903 7.903 7.585 0.318 RESID 124 (M): N 118.961 118.961 119.114 -0.153 RESID 124 (M): HA 3.892 3.892 4.317 -0.425 RESID 124 (M): CA 56.905 56.905 57.649 -0.744 RESID 124 (M): CB 29.250 29.250 32.711 -3.461 RESID 124 (M): H 7.496 7.496 7.551 -0.055 RESID 125 (I): N 117.801 117.801 118.625 -0.824 RESID 125 (I): HA 3.409 3.409 3.874 -0.465 RESID 125 (I): CA 60.131 60.131 64.257 -4.125 RESID 125 (I): CB 33.240 33.240 38.413 -5.173 RESID 125 (I): H 7.762 7.762 7.890 -0.128 RESID 126 (R): N 117.729 117.729 118.013 -0.284 RESID 126 (R): HA 3.883 3.883 3.963 -0.080 RESID 126 (R): CA 56.673 56.673 59.259 -2.586 RESID 126 (R): CB 29.478 29.478 30.008 -0.530 RESID 126 (R): H 8.055 8.055 8.642 -0.587 RESID 127 (E): N 117.539 117.539 117.376 0.163 RESID 127 (E): HA 3.861 3.861 4.109 -0.248 RESID 127 (E): CA 56.319 56.319 58.532 -2.213 RESID 127 (E): CB 26.286 26.286 29.244 -2.958 RESID 127 (E): H 7.700 7.700 7.669 0.031 RESID 128 (A): N 116.677 116.677 119.916 -3.239 RESID 128 (A): HA 4.500 4.500 4.728 -0.228 RESID 128 (A): CA 48.205 48.205 51.463 -3.258 RESID 128 (A): CB 19.633 19.633 20.661 -1.028 RESID 128 (A): H 7.223 7.223 7.615 -0.392 RESID 129 (D): N 118.030 118.030 119.381 -1.351 RESID 129 (D): HA 4.460 4.460 4.867 -0.407 RESID 129 (D): CA 51.485 51.485 56.362 -4.877 RESID 129 (D): CB 38.195 38.195 41.259 -3.064 RESID 129 (D): H 7.895 7.895 8.377 -0.482 RESID 130 (I): N 127.693 127.693 126.725 0.968 RESID 130 (I): HA 3.797 3.797 4.040 -0.243 RESID 130 (I): CA 60.522 60.522 63.688 -3.166 RESID 130 (I): CB 36.090 36.090 38.610 -2.520 RESID 130 (I): H 8.148 8.148 8.988 -0.840 RESID 131 (D): N 116.409 116.409 117.896 -1.487 RESID 131 (D): HA 4.376 4.376 4.644 -0.268 RESID 131 (D): CA 51.187 51.187 54.834 -3.647 RESID 131 (D): CB 37.468 37.468 42.294 -4.826 RESID 131 (D): H 8.288 8.288 8.045 0.243 RESID 132 (G): N 108.363 108.363 108.807 -0.444 RESID 132 (G): CA 44.638 44.638 45.582 -0.944 RESID 132 (G): H 7.630 7.630 7.826 -0.196 RESID 133 (D): N 120.183 120.183 120.202 -0.019 RESID 133 (D): HA 4.329 4.329 4.559 -0.230 RESID 133 (D): CA 50.942 50.942 54.960 -4.018 RESID 133 (D): CB 37.458 37.458 41.467 -4.009 RESID 133 (D): H 8.298 8.298 8.413 -0.115 RESID 134 (G): N 112.149 112.149 108.339 3.810 RESID 134 (G): CA 43.122 43.122 44.889 -1.767 RESID 134 (G): H 10.079 10.079 8.060 2.019 RESID 135 (Q): N 115.069 115.069 117.699 -2.630 RESID 135 (Q): HA 4.844 4.844 4.592 0.252 RESID 135 (Q): CA 50.454 50.454 54.485 -4.031 RESID 135 (Q): CB 30.614 30.614 32.220 -1.606 RESID 135 (Q): H 7.922 7.922 7.719 0.203 RESID 136 (V): N 125.107 125.107 125.916 -0.809 RESID 136 (V): HA 5.096 5.096 4.928 0.168 RESID 136 (V): CA 58.713 58.713 61.661 -2.948 RESID 136 (V): CB 31.416 31.416 32.534 -1.118 RESID 136 (V): H 9.046 9.046 8.372 0.674 RESID 137 (N): N 128.858 128.858 125.294 3.564 RESID 137 (N): HA 5.226 5.226 5.257 -0.031 RESID 137 (N): CA 48.352 48.352 52.603 -4.252 RESID 137 (N): CB 35.640 35.640 40.569 -4.929 RESID 137 (N): H 9.458 9.458 9.142 0.316 RESID 138 (Y): N 118.481 118.481 120.784 -2.303 RESID 138 (Y): HA 3.603 3.603 4.617 -1.014 RESID 138 (Y): CA 59.669 59.669 63.354 -3.685 RESID 138 (Y): CB 37.572 37.572 38.220 -0.648 RESID 138 (Y): H 8.235 8.235 9.066 -0.831 RESID 139 (E): N 118.474 118.474 118.443 0.031 RESID 139 (E): HA 3.868 3.868 4.137 -0.269 RESID 139 (E): CA 57.540 57.540 59.474 -1.935 RESID 139 (E): CB 26.274 26.274 28.648 -2.374 RESID 139 (E): H 8.067 8.067 9.173 -1.106 RESID 140 (E): N 119.279 119.279 119.636 -0.357 RESID 140 (E): HA 3.880 3.880 4.328 -0.448 RESID 140 (E): CA 56.025 56.025 58.478 -2.453 RESID 140 (E): CB 26.274 26.274 29.704 -3.430 RESID 140 (E): H 8.742 8.742 8.570 0.172 RESID 141 (F): N 124.141 124.141 120.685 3.456 RESID 141 (F): HA 3.602 3.602 4.234 -0.632 RESID 141 (F): CA 59.447 59.447 60.712 -1.266 RESID 141 (F): CB 37.686 37.686 39.254 -1.568 RESID 141 (F): H 8.593 8.593 7.764 0.829 RESID 142 (V): N 118.383 118.383 117.702 0.681 RESID 142 (V): HA 2.986 2.986 3.629 -0.643 RESID 142 (V): CA 64.432 64.432 65.810 -1.378 RESID 142 (V): CB 28.908 28.908 32.106 -3.198 RESID 142 (V): H 8.776 8.776 8.379 0.397 RESID 143 (Q): N 119.891 119.891 120.363 -0.472 RESID 143 (Q): HA 3.671 3.671 4.133 -0.462 RESID 143 (Q): CA 56.514 56.514 58.278 -1.764 RESID 143 (Q): CB 25.246 25.246 28.238 -2.992 RESID 143 (Q): H 7.787 7.787 8.032 -0.245 RESID 144 (M): N 118.429 118.429 118.101 0.328 RESID 144 (M): HA 3.892 3.892 4.283 -0.391 RESID 144 (M): CA 55.683 55.683 57.850 -2.167 RESID 144 (M): CB 28.110 28.110 32.061 -3.951 RESID 144 (M): H 7.450 7.450 7.901 -0.451 RESID 145 (M): N 114.145 114.145 115.481 -1.336 RESID 145 (M): HA 3.905 3.905 4.451 -0.546 RESID 145 (M): CA 53.630 53.630 56.811 -3.181 RESID 145 (M): CB 29.592 29.592 32.156 -2.564 RESID 145 (M): H 7.724 7.724 7.627 0.097 RESID 146 (T): N 108.482 108.482 113.013 -4.531 RESID 146 (T): HA 4.170 4.170 4.441 -0.271 RESID 146 (T): CA 59.251 59.251 62.738 -3.487 RESID 146 (T): CB 67.896 67.896 69.814 -1.919 RESID 146 (T): H 7.700 7.700 7.507 0.193 RESID 147 (A): N 126.469 126.469 126.097 0.372 RESID 147 (A): HA 4.095 4.095 3.981 0.114 RESID 147 (A): CA 50.307 50.307 54.164 -3.857 RESID 147 (A): CB 16.336 16.336 18.992 -2.656 RESID 147 (A): H 7.291 7.291 8.827 -1.536 N HA C CA CB H RESID 4 (L): 0.388 -0.244 ----- -2.921 -0.911 -0.124 RESID 5 (T): 2.819 -0.203 ----- -0.995 -2.641 1.003 RESID 6 (E): -0.654 -0.148 ----- -2.800 -2.860 0.044 RESID 7 (E): 1.982 -0.087 ----- -2.131 -2.619 0.172 RESID 8 (Q): 0.618 -0.269 ----- -1.434 -1.876 -0.081 RESID 9 (I): -2.268 -0.222 ----- -2.096 -2.633 0.847 RESID 10 (A): -0.568 -0.280 ----- -2.013 -3.654 -0.479 RESID 11 (E): 3.855 -0.972 ----- -0.464 -3.950 -0.137 RESID 12 (F): -0.155 0.209 ----- -3.909 -4.704 -0.124 RESID 13 (K): 1.186 0.329 ----- -1.517 -2.392 1.085 RESID 14 (E): 0.190 -0.264 ----- -2.085 -2.882 -0.086 RESID 15 (A): -1.575 -0.064 ----- -2.211 -2.448 -1.103 RESID 16 (F): 0.836 -0.807 ----- 0.176 -3.288 0.769 RESID 17 (S): -5.493 0.013 ----- -1.979 -2.512 0.498 RESID 18 (L): -0.914 -0.462 ----- -2.497 -3.433 -0.824 RESID 19 (F): -0.597 -0.601 ----- -0.834 -8.098 -0.208 RESID 20 (D): -0.702 0.150 ----- -3.059 -1.696 -0.861 RESID 21 (K): 1.075 -0.275 ----- -2.404 -2.776 0.390 RESID 22 (D): -1.851 -0.137 ----- -3.828 -4.025 0.419 RESID 23 (G): 3.535 ----- ----- -1.526 ----- -0.164 RESID 24 (D): 0.320 -0.378 ----- -3.042 -3.402 0.673 RESID 25 (G): 2.920 ----- ----- -4.143 ----- 1.230 RESID 26 (T): -6.757 0.335 ----- -4.193 -0.763 -0.638 RESID 27 (I): -6.408 -1.016 ----- -0.491 -6.331 -0.840 RESID 28 (T): -3.853 0.503 ----- -4.407 -0.975 0.264 RESID 29 (T): -2.309 -0.154 ----- -1.117 -3.232 -0.071 RESID 30 (K): -1.411 -0.049 ----- -2.763 -2.636 -1.035 RESID 31 (E): 2.255 -0.289 ----- 0.193 -3.678 -0.179 RESID 32 (L): -2.004 -0.061 ----- -2.073 -2.078 -0.296 RESID 33 (G): -0.045 ----- ----- -1.933 ----- 0.582 RESID 34 (T): -0.750 -0.149 ----- -2.982 -2.770 -0.241 RESID 35 (V): 0.962 -0.463 ----- -2.004 -2.395 0.115 RESID 36 (M): 0.123 -0.162 ----- -2.172 -6.636 0.511 RESID 37 (R): 0.208 -0.666 ----- -2.562 -2.958 0.124 RESID 38 (S): 1.855 -0.095 ----- -2.123 4.620 -0.165 RESID 39 (L): 1.082 0.029 ----- -3.741 -1.986 -0.132 RESID 40 (G): 0.044 ----- ----- -1.784 ----- -0.094 RESID 41 (Q): -3.114 -0.001 ----- -2.916 1.025 0.018 RESID 42 (N): -4.990 -0.008 ----- -1.714 -2.314 -0.126 RESID 44 (T): -1.759 -0.295 ----- -2.926 -2.018 0.762 RESID 45 (E): -1.994 -0.306 ----- -1.851 -3.038 -0.073 RESID 46 (A): -1.563 -0.346 ----- -2.387 -3.056 0.126 RESID 47 (E): 0.096 -0.221 ----- -2.019 -2.698 -0.883 RESID 48 (L): 0.585 -0.222 ----- -2.074 -2.087 0.598 RESID 49 (Q): 0.358 -0.362 ----- -0.910 -2.373 0.233 RESID 50 (D): -2.054 -0.286 ----- -2.292 -3.661 0.118 RESID 51 (M): 0.802 -0.548 ----- -0.461 -3.015 -0.622 RESID 52 (I): -1.223 -0.516 ----- -1.326 -2.295 0.610 RESID 53 (N): 1.056 -0.279 ----- -2.689 -3.539 0.665 RESID 54 (E): -1.044 -0.330 ----- -1.660 -4.011 -0.170 RESID 55 (V): -5.831 0.267 ----- -6.612 -2.247 -0.669 RESID 56 (D): 2.250 -0.102 ----- -2.933 -2.687 0.230 RESID 57 (A): 3.611 -0.271 ----- -1.060 -3.744 -0.064 RESID 58 (D): -5.171 -0.190 ----- -3.746 -4.567 0.418 RESID 59 (G): 0.930 ----- ----- -0.838 ----- -0.624 RESID 60 (N): 1.708 -0.111 ----- -0.826 -1.001 0.888 RESID 61 (G): 0.595 ----- ----- -3.297 ----- 1.972 RESID 62 (T): -1.960 -0.386 ----- -1.689 -5.228 0.082 RESID 63 (I): -5.187 -0.676 ----- 1.418 -5.212 -0.344 RESID 64 (D): -2.182 -0.548 ----- -2.273 -4.668 -0.247 RESID 65 (F): 2.517 0.441 ----- -3.107 -2.681 0.901 RESID 67 (E): 1.555 -0.246 ----- -1.541 -3.575 0.061 RESID 68 (F): 6.472 -0.771 ----- 1.287 -1.227 1.336 RESID 69 (L): -2.546 -0.962 ----- -2.972 -3.244 0.928 RESID 70 (T): 0.002 -0.276 ----- -2.529 -2.897 -0.359 RESID 71 (M): 1.703 -0.379 ----- -2.335 -2.769 0.160 RESID 72 (M): -0.386 -0.522 ----- -3.826 -3.792 0.247 RESID 73 (A): -0.226 -0.361 ----- -2.286 -3.708 -0.105 RESID 74 (R): -0.666 -0.314 ----- -1.782 -1.338 -0.372 RESID 75 (K): -2.053 -0.180 ----- -3.248 -6.226 -0.068 RESID 76 (M): 4.716 -0.509 ----- -2.602 -5.042 0.503 RESID 77 (K): 1.228 -0.135 ----- -2.195 -5.008 -0.453 RESID 78 (D): 4.906 -0.523 ----- -2.403 -2.144 0.265 RESID 79 (T): -2.384 -0.123 ----- -3.011 -1.531 0.024 RESID 80 (D): -6.457 0.039 ----- -4.908 -4.857 0.108 RESID 81 (S): -1.272 0.004 ----- -3.410 -2.993 -0.222 RESID 82 (E): 0.420 -0.325 ----- -2.035 0.466 0.113 RESID 83 (E): 0.985 -0.263 ----- -1.850 0.236 -0.453 RESID 84 (E): 0.724 -0.504 ----- -1.922 -3.655 0.266 RESID 85 (I): 2.797 -0.508 ----- -1.415 -3.193 0.630 RESID 86 (R): 1.443 -0.281 ----- -2.005 -2.870 0.224 RESID 87 (E): -0.938 -0.425 ----- -1.897 -3.629 0.358 RESID 88 (A): -1.786 -0.323 ----- -2.486 -3.514 -0.177 RESID 89 (F): 0.850 -1.326 ----- -0.437 -2.106 0.851 RESID 90 (R): -3.171 -0.301 ----- -1.219 -2.422 0.220 RESID 91 (V): -0.546 -0.429 ----- -2.245 -3.780 -0.258 RESID 92 (F): -1.126 -0.343 ----- -1.747 -1.637 -1.024 RESID 93 (D): -4.024 0.026 ----- -5.762 -4.339 0.292 RESID 94 (K): 0.344 -0.390 ----- -1.481 -2.801 -0.753 RESID 95 (D): -4.247 -0.073 ----- -4.087 -4.287 -0.356 RESID 96 (G): 2.633 ----- ----- -1.938 ----- -0.861 RESID 97 (N): 1.251 -0.259 ----- -3.018 -4.056 0.170 RESID 98 (G): 5.520 ----- ----- -2.907 ----- 2.582 RESID 99 (Y): -3.127 -0.250 ----- -2.211 0.649 0.158 RESID 100 (I): 0.305 0.258 ----- -2.754 -0.535 1.483 RESID 101 (S): 0.679 0.270 ----- -4.639 -0.849 -0.230 RESID 102 (A): -1.768 -0.266 ----- -1.889 -3.251 0.775 RESID 103 (A): -0.498 -0.283 ----- -1.330 -3.235 -0.100 RESID 104 (E): -0.267 -0.239 ----- -2.321 -3.405 0.037 RESID 105 (L): 0.696 -0.347 ----- -2.294 -2.861 -0.189 RESID 106 (R): -1.115 -0.146 ----- -3.087 0.802 1.041 RESID 107 (H): -0.202 -0.553 ----- -2.479 -3.138 -0.504 RESID 108 (V): -1.895 -0.216 ----- -2.392 -2.472 -0.826 RESID 109 (M): -3.321 -0.051 ----- -3.314 -1.782 -0.303 RESID 110 (T): 2.499 -0.286 ----- -1.374 -2.323 0.387 RESID 111 (N): 5.070 -0.297 ----- -2.321 -3.276 0.745 RESID 112 (L): 1.929 0.048 ----- -3.338 -2.990 -0.145 RESID 113 (G): 3.031 ----- ----- -1.890 ----- -0.294 RESID 114 (E): -1.571 -0.219 ----- -3.159 -5.580 -0.561 RESID 115 (K): 2.813 -0.220 ----- -2.671 -2.995 0.185 RESID 116 (L): -1.037 -0.187 ----- -2.847 -2.055 -0.477 RESID 117 (T): -4.950 -0.040 ----- -3.942 -1.930 0.170 RESID 118 (D): 0.238 -0.402 ----- -2.606 -3.975 0.100 RESID 119 (E): 3.432 -0.317 ----- -0.720 -3.507 0.323 RESID 120 (E): 3.328 -0.380 ----- -1.313 -3.929 -0.508 RESID 121 (V): 6.385 -0.629 ----- -0.018 -2.649 0.533 RESID 122 (D): 0.150 -0.376 ----- -1.660 -2.236 -0.498 RESID 123 (E): 4.072 -0.542 ----- -0.599 -4.814 0.318 RESID 124 (M): -0.153 -0.425 ----- -0.744 -3.461 -0.055 RESID 125 (I): -0.824 -0.465 ----- -4.125 -5.173 -0.128 RESID 126 (R): -0.284 -0.080 ----- -2.586 -0.530 -0.587 RESID 127 (E): 0.163 -0.248 ----- -2.213 -2.958 0.031 RESID 128 (A): -3.239 -0.228 ----- -3.258 -1.028 -0.392 RESID 129 (D): -1.351 -0.407 ----- -4.877 -3.064 -0.482 RESID 130 (I): 0.968 -0.243 ----- -3.166 -2.520 -0.840 RESID 131 (D): -1.487 -0.268 ----- -3.647 -4.826 0.243 RESID 132 (G): -0.444 ----- ----- -0.944 ----- -0.196 RESID 133 (D): -0.019 -0.230 ----- -4.018 -4.009 -0.115 RESID 134 (G): 3.810 ----- ----- -1.767 ----- 2.019 RESID 135 (Q): -2.630 0.252 ----- -4.031 -1.606 0.203 RESID 136 (V): -0.809 0.168 ----- -2.948 -1.118 0.674 RESID 137 (N): 3.564 -0.031 ----- -4.252 -4.929 0.316 RESID 138 (Y): -2.303 -1.014 ----- -3.685 -0.648 -0.831 RESID 139 (E): 0.031 -0.269 ----- -1.935 -2.374 -1.106 RESID 140 (E): -0.357 -0.448 ----- -2.453 -3.430 0.172 RESID 141 (F): 3.456 -0.632 ----- -1.266 -1.568 0.829 RESID 142 (V): 0.681 -0.643 ----- -1.378 -3.198 0.397 RESID 143 (Q): -0.472 -0.462 ----- -1.764 -2.992 -0.245 RESID 144 (M): 0.328 -0.391 ----- -2.167 -3.951 -0.451 RESID 145 (M): -1.336 -0.546 ----- -3.181 -2.564 0.097 RESID 146 (T): -4.531 -0.271 ----- -3.487 -1.919 0.193 RESID 147 (A): 0.372 0.114 ----- -3.857 -2.656 -1.536 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 143 Average Difference: 0.143 +/- 2.568 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 154 Average Difference: 0.212 +/- 0.315 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: 2.639 ppm Count: 143 Average Difference: 2.340 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 3.267 ppm Count: 132 Average Difference: 2.853 +/- 1.596 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 143 Average Difference: -0.062 +/- 0.625 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 116.668 1.452 RESID 3 (Q): HA 4.688 4.688 4.467 0.221 RESID 3 (Q): CA 53.500 53.500 56.511 -3.011 RESID 3 (Q): CB 29.475 29.475 30.417 -0.942 RESID 3 (Q): H 8.134 8.134 8.299 -0.165 RESID 4 (L): N 121.407 121.407 118.447 2.960 RESID 4 (L): HA 4.460 4.460 4.864 -0.404 RESID 4 (L): CA 51.650 51.650 54.723 -3.073 RESID 4 (L): CB 40.715 40.715 42.623 -1.908 RESID 4 (L): H 8.202 8.202 8.156 0.046 RESID 5 (T): N 112.733 112.733 109.518 3.215 RESID 5 (T): HA 4.265 4.265 4.495 -0.230 RESID 5 (T): CA 59.433 59.433 60.432 -0.999 RESID 5 (T): CB 67.475 67.475 70.270 -2.795 RESID 5 (T): H 8.691 8.691 7.740 0.951 RESID 6 (E): N 119.971 119.971 120.731 -0.760 RESID 6 (E): HA 3.854 3.854 4.004 -0.150 RESID 6 (E): CA 56.756 56.756 59.642 -2.886 RESID 6 (E): CB 26.508 26.508 29.008 -2.500 RESID 6 (E): H 8.953 8.953 8.891 0.062 RESID 7 (E): N 119.133 119.133 117.598 1.535 RESID 7 (E): HA 3.898 3.898 3.994 -0.096 RESID 7 (E): CA 56.756 56.756 59.268 -2.512 RESID 7 (E): CB 26.279 26.279 28.713 -2.434 RESID 7 (E): H 8.653 8.653 8.946 -0.293 RESID 8 (Q): N 120.207 120.207 118.856 1.351 RESID 8 (Q): HA 3.957 3.957 4.255 -0.298 RESID 8 (Q): CA 57.099 57.099 58.586 -1.487 RESID 8 (Q): CB 26.737 26.737 28.938 -2.201 RESID 8 (Q): H 7.645 7.645 7.512 0.133 RESID 9 (I): N 118.171 118.171 120.235 -2.064 RESID 9 (I): HA 3.354 3.354 3.797 -0.443 RESID 9 (I): CA 62.714 62.714 64.335 -1.621 RESID 9 (I): CB 35.216 35.216 37.782 -2.567 RESID 9 (I): H 8.153 8.153 7.496 0.657 RESID 10 (A): N 120.124 120.124 121.264 -1.140 RESID 10 (A): HA 3.966 3.966 4.148 -0.182 RESID 10 (A): CA 52.746 52.746 54.982 -2.236 RESID 10 (A): CB 15.165 15.165 18.864 -3.699 RESID 10 (A): H 7.835 7.835 8.384 -0.549 RESID 11 (E): N 119.983 119.983 114.269 5.714 RESID 11 (E): HA 3.904 3.904 4.764 -0.860 RESID 11 (E): CA 56.560 56.560 56.665 -0.105 RESID 11 (E): CB 27.425 27.425 31.496 -4.071 RESID 11 (E): H 7.706 7.706 7.774 -0.068 RESID 12 (F): N 119.907 119.907 120.952 -1.045 RESID 12 (F): HA 4.726 4.726 4.252 0.474 RESID 12 (F): CA 55.839 55.839 61.791 -5.952 RESID 12 (F): CB 33.955 33.955 39.262 -5.307 RESID 12 (F): H 8.728 8.728 7.915 0.813 RESID 13 (K): N 121.208 121.208 119.660 1.548 RESID 13 (K): HA 3.904 3.904 4.049 -0.145 RESID 13 (K): CA 57.290 57.290 59.588 -2.298 RESID 13 (K): CB 30.174 30.174 31.923 -1.749 RESID 13 (K): H 9.161 9.161 8.111 1.050 RESID 14 (E): N 120.226 120.226 120.733 -0.507 RESID 14 (E): HA 3.953 3.953 4.138 -0.184 RESID 14 (E): CA 56.460 56.460 58.778 -2.318 RESID 14 (E): CB 26.623 26.623 29.405 -2.782 RESID 14 (E): H 7.980 7.980 7.788 0.192 RESID 15 (A): N 120.572 120.572 121.064 -0.492 RESID 15 (A): HA 4.170 4.170 4.002 0.168 RESID 15 (A): CA 52.750 52.750 54.470 -1.720 RESID 15 (A): CB 16.425 16.425 18.228 -1.803 RESID 15 (A): H 7.563 7.563 8.364 -0.801 RESID 16 (F): N 117.784 117.784 116.384 1.400 RESID 16 (F): HA 3.904 3.904 4.423 -0.519 RESID 16 (F): CA 59.540 59.540 59.487 0.053 RESID 16 (F): CB 36.820 36.820 40.404 -3.584 RESID 16 (F): H 8.453 8.453 7.258 1.195 RESID 17 (S): N 110.774 110.774 115.535 -4.761 RESID 17 (S): HA 4.086 4.086 4.058 0.028 RESID 17 (S): CA 58.560 58.560 59.754 -1.194 RESID 17 (S): CB 60.651 60.651 63.032 -2.381 RESID 17 (S): H 8.351 8.351 8.039 0.312 RESID 18 (L): N 120.947 120.947 121.535 -0.588 RESID 18 (L): HA 3.614 3.614 4.041 -0.427 RESID 18 (L): CA 55.839 55.839 57.830 -1.991 RESID 18 (L): CB 39.111 39.111 42.640 -3.529 RESID 18 (L): H 7.278 7.278 8.384 -1.107 RESID 19 (F): N 114.458 114.458 112.589 1.869 RESID 19 (F): HA 3.904 3.904 4.501 -0.597 RESID 19 (F): CA 56.870 56.870 57.798 -0.928 RESID 19 (F): CB 33.841 33.841 41.392 -7.551 RESID 19 (F): H 7.304 7.304 7.482 -0.178 RESID 20 (D): N 122.233 122.233 121.403 0.830 RESID 20 (D): HA 4.874 4.874 4.769 0.105 RESID 20 (D): CA 50.454 50.454 53.102 -2.648 RESID 20 (D): CB 37.622 37.622 39.577 -1.955 RESID 20 (D): H 7.233 7.233 7.950 -0.717 RESID 21 (K): N 123.433 123.433 122.726 0.707 RESID 21 (K): HA 3.771 3.771 4.064 -0.293 RESID 21 (K): CA 56.025 56.025 58.083 -2.058 RESID 21 (K): CB 29.601 29.601 32.395 -2.794 RESID 21 (K): H 8.007 8.007 8.079 -0.072 RESID 22 (D): N 116.890 116.890 118.456 -1.566 RESID 22 (D): HA 4.400 4.400 4.502 -0.102 RESID 22 (D): CA 50.683 50.683 54.333 -3.650 RESID 22 (D): CB 37.049 37.049 40.324 -3.275 RESID 22 (D): H 8.641 8.641 8.184 0.457 RESID 23 (G): N 110.068 110.068 107.201 2.867 RESID 23 (G): CA 43.745 43.745 45.206 -1.461 RESID 23 (G): H 7.938 7.938 7.881 0.057 RESID 24 (D): N 120.219 120.219 119.893 0.326 RESID 24 (D): HA 4.367 4.367 4.927 -0.560 RESID 24 (D): CA 51.040 51.040 53.156 -2.116 RESID 24 (D): CB 37.438 37.438 40.954 -3.516 RESID 24 (D): H 8.723 8.723 8.203 0.520 RESID 25 (G): N 111.889 111.889 109.356 2.533 RESID 25 (G): CA 42.680 42.680 46.965 -4.285 RESID 25 (G): H 10.132 10.132 9.114 1.018 RESID 26 (T): N 109.844 109.844 117.560 -7.716 RESID 26 (T): HA 5.386 5.386 5.235 0.151 RESID 26 (T): CA 56.950 56.950 61.399 -4.449 RESID 26 (T): CB 70.234 70.234 70.480 -0.246 RESID 26 (T): H 7.507 7.507 8.177 -0.670 RESID 27 (I): N 110.289 110.289 119.957 -9.668 RESID 27 (I): HA 3.891 3.891 4.898 -1.007 RESID 27 (I): CA 58.360 58.360 58.670 -0.310 RESID 27 (I): CB 35.559 35.559 41.002 -5.443 RESID 27 (I): H 8.191 8.191 8.530 -0.339 RESID 28 (T): N 110.507 110.507 115.180 -4.673 RESID 28 (T): HA 4.895 4.895 4.333 0.562 RESID 28 (T): CA 57.787 57.787 62.583 -4.796 RESID 28 (T): CB 68.099 68.099 69.495 -1.396 RESID 28 (T): H 8.265 8.265 8.579 -0.314 RESID 29 (T): N 112.331 112.331 116.943 -4.612 RESID 29 (T): HA 3.941 3.941 4.021 -0.080 RESID 29 (T): CA 63.840 63.840 65.412 -1.572 RESID 29 (T): CB 65.807 65.807 68.588 -2.781 RESID 29 (T): H 8.225 8.225 8.283 -0.058 RESID 30 (K): N 118.985 118.985 121.538 -2.553 RESID 30 (K): HA 3.965 3.965 4.036 -0.071 RESID 30 (K): CA 55.839 55.839 58.887 -3.048 RESID 30 (K): CB 29.372 29.372 31.979 -2.607 RESID 30 (K): H 7.559 7.559 8.645 -1.086 RESID 31 (E): N 117.233 117.233 114.202 3.031 RESID 31 (E): HA 3.965 3.965 4.216 -0.251 RESID 31 (E): CA 57.140 57.140 56.434 0.706 RESID 31 (E): CB 26.393 26.393 30.625 -4.232 RESID 31 (E): H 7.431 7.431 7.678 -0.247 RESID 32 (L): N 120.701 120.701 123.044 -2.343 RESID 32 (L): HA 3.880 3.880 3.780 0.100 RESID 32 (L): CA 55.520 55.520 57.978 -2.458 RESID 32 (L): CB 39.226 39.226 41.328 -2.102 RESID 32 (L): H 7.270 7.270 7.863 -0.593 RESID 33 (G): N 105.217 105.217 105.398 -0.181 RESID 33 (G): CA 45.642 45.642 47.572 -1.931 RESID 33 (G): H 8.737 8.737 8.004 0.733 RESID 34 (T): N 118.196 118.196 118.263 -0.067 RESID 34 (T): HA 3.916 3.916 3.992 -0.076 RESID 34 (T): CA 63.859 63.859 65.985 -2.126 RESID 34 (T): CB 65.807 65.807 68.629 -2.822 RESID 34 (T): H 7.446 7.446 7.128 0.318 RESID 35 (V): N 122.546 122.546 121.329 1.217 RESID 35 (V): HA 3.373 3.373 3.725 -0.352 RESID 35 (V): CA 64.088 64.088 65.311 -1.223 RESID 35 (V): CB 28.799 28.799 30.895 -2.095 RESID 35 (V): H 7.889 7.889 7.432 0.457 RESID 36 (M): N 118.307 118.307 118.401 -0.094 RESID 36 (M): HA 3.880 3.880 4.162 -0.282 RESID 36 (M): CA 56.870 56.870 58.938 -2.068 RESID 36 (M): CB 26.279 26.279 32.859 -6.580 RESID 36 (M): H 8.386 8.386 8.019 0.367 RESID 37 (R): N 119.233 119.233 118.870 0.363 RESID 37 (R): HA 3.904 3.904 4.548 -0.644 RESID 37 (R): CA 56.170 56.170 58.620 -2.450 RESID 37 (R): CB 27.310 27.310 30.327 -3.017 RESID 37 (R): H 8.451 8.451 8.300 0.151 RESID 38 (S): N 118.720 118.720 117.056 1.664 RESID 38 (S): HA 4.176 4.176 4.291 -0.115 RESID 38 (S): CA 59.250 59.250 61.114 -1.864 RESID 38 (S): CB 67.411 67.411 62.618 4.793 RESID 38 (S): H 8.040 8.040 8.288 -0.248 RESID 39 (L): N 120.896 120.896 119.406 1.490 RESID 39 (L): HA 4.460 4.460 4.444 0.016 RESID 39 (L): CA 51.330 51.330 54.911 -3.581 RESID 39 (L): CB 40.257 40.257 42.221 -1.964 RESID 39 (L): H 7.263 7.263 7.359 -0.096 RESID 40 (G): N 106.917 106.917 106.653 0.264 RESID 40 (G): CA 42.880 42.880 44.667 -1.787 RESID 40 (G): H 7.841 7.841 8.051 -0.210 RESID 41 (Q): N 117.171 117.171 119.678 -2.507 RESID 41 (Q): HA 4.243 4.243 4.323 -0.080 RESID 41 (Q): CA 52.631 52.631 55.377 -2.746 RESID 41 (Q): CB 30.747 30.747 29.765 0.982 RESID 41 (Q): H 7.687 7.687 7.757 -0.070 RESID 42 (N): N 116.423 116.423 122.061 -5.638 RESID 42 (N): HA 5.016 5.016 5.080 -0.064 RESID 42 (N): CA 48.640 48.640 50.138 -1.498 RESID 42 (N): CB 36.591 36.591 39.413 -2.822 RESID 42 (N): H 8.601 8.601 8.723 -0.122 RESID 44 (T): N 113.033 113.033 114.439 -1.406 RESID 44 (T): HA 4.279 4.279 4.571 -0.292 RESID 44 (T): CA 57.640 57.640 60.826 -3.186 RESID 44 (T): CB 68.328 68.328 70.510 -2.182 RESID 44 (T): H 8.711 8.711 8.320 0.391 RESID 45 (E): N 120.233 120.233 122.884 -2.651 RESID 45 (E): HA 3.892 3.892 4.205 -0.313 RESID 45 (E): CA 56.756 56.756 59.159 -2.403 RESID 45 (E): CB 26.393 26.393 29.515 -3.122 RESID 45 (E): H 8.781 8.781 8.877 -0.096 RESID 46 (A): N 120.833 120.833 122.914 -2.081 RESID 46 (A): HA 3.868 3.868 4.201 -0.333 RESID 46 (A): CA 52.310 52.310 54.751 -2.441 RESID 46 (A): CB 15.394 15.394 18.229 -2.835 RESID 46 (A): H 8.251 8.251 8.082 0.169 RESID 47 (E): N 118.672 118.672 118.486 0.186 RESID 47 (E): HA 3.965 3.965 4.133 -0.168 RESID 47 (E): CA 56.641 56.641 58.784 -2.143 RESID 47 (E): CB 26.623 26.623 29.398 -2.775 RESID 47 (E): H 7.668 7.668 8.569 -0.901 RESID 48 (L): N 119.645 119.645 119.231 0.414 RESID 48 (L): HA 3.892 3.892 4.156 -0.264 RESID 48 (L): CA 55.610 55.610 57.864 -2.254 RESID 48 (L): CB 39.340 39.340 41.434 -2.094 RESID 48 (L): H 8.244 8.244 7.769 0.475 RESID 49 (Q): N 117.446 117.446 117.336 0.110 RESID 49 (Q): HA 3.892 3.892 4.251 -0.359 RESID 49 (Q): CA 56.756 56.756 57.939 -1.183 RESID 49 (Q): CB 26.508 26.508 28.782 -2.273 RESID 49 (Q): H 7.980 7.980 7.842 0.138 RESID 50 (D): N 118.733 118.733 120.940 -2.207 RESID 50 (D): HA 4.267 4.267 4.515 -0.248 RESID 50 (D): CA 54.700 54.700 56.905 -2.205 RESID 50 (D): CB 37.622 37.622 40.967 -3.345 RESID 50 (D): H 7.761 7.761 7.778 -0.017 RESID 51 (M): N 118.996 118.996 118.508 0.488 RESID 51 (M): HA 3.892 3.892 4.376 -0.484 RESID 51 (M): CA 56.560 56.560 57.386 -0.826 RESID 51 (M): CB 29.601 29.601 33.196 -3.595 RESID 51 (M): H 7.900 7.900 8.352 -0.452 RESID 52 (I): N 118.833 118.833 120.205 -1.372 RESID 52 (I): HA 3.348 3.348 3.700 -0.352 RESID 52 (I): CA 62.484 62.484 65.381 -2.897 RESID 52 (I): CB 35.330 35.330 37.551 -2.221 RESID 52 (I): H 8.261 8.261 7.859 0.402 RESID 53 (N): N 117.296 117.296 117.905 -0.609 RESID 53 (N): HA 4.243 4.243 4.457 -0.214 RESID 53 (N): CA 53.090 53.090 56.155 -3.065 RESID 53 (N): CB 35.330 35.330 38.489 -3.159 RESID 53 (N): H 8.186 8.186 7.703 0.483 RESID 54 (E): N 117.133 117.133 117.458 -0.325 RESID 54 (E): HA 3.965 3.965 4.269 -0.304 RESID 54 (E): CA 56.412 56.412 57.406 -0.994 RESID 54 (E): CB 26.508 26.508 30.060 -3.552 RESID 54 (E): H 7.501 7.501 7.614 -0.113 RESID 55 (V): N 112.928 112.928 119.388 -6.460 RESID 55 (V): HA 4.194 4.194 3.935 0.259 RESID 55 (V): CA 59.505 59.505 65.827 -6.322 RESID 55 (V): CB 30.174 30.174 32.409 -2.235 RESID 55 (V): H 7.575 7.575 7.925 -0.350 RESID 56 (D): N 121.771 121.771 120.148 1.623 RESID 56 (D): HA 4.388 4.388 4.537 -0.149 RESID 56 (D): CA 50.990 50.990 54.777 -3.787 RESID 56 (D): CB 36.820 36.820 40.389 -3.569 RESID 56 (D): H 8.401 8.401 8.112 0.289 RESID 57 (A): N 124.771 124.771 120.570 4.201 RESID 57 (A): HA 4.001 4.001 4.281 -0.280 RESID 57 (A): CA 52.402 52.402 53.529 -1.127 RESID 57 (A): CB 15.280 15.280 19.148 -3.868 RESID 57 (A): H 8.097 8.097 7.497 0.600 RESID 58 (D): N 114.518 114.518 118.651 -4.133 RESID 58 (D): HA 4.400 4.400 4.688 -0.288 RESID 58 (D): CA 50.798 50.798 54.003 -3.205 RESID 58 (D): CB 36.934 36.934 42.021 -5.087 RESID 58 (D): H 8.376 8.376 7.739 0.637 RESID 59 (G): N 108.798 108.798 106.845 1.953 RESID 59 (G): CA 44.490 44.490 45.780 -1.290 RESID 59 (G): H 7.827 7.827 8.535 -0.708 RESID 60 (N): N 119.696 119.696 118.227 1.469 RESID 60 (N): HA 4.688 4.688 4.850 -0.162 RESID 60 (N): CA 51.943 51.943 53.197 -1.254 RESID 60 (N): CB 38.424 38.424 39.505 -1.081 RESID 60 (N): H 9.253 9.253 8.480 0.773 RESID 61 (G): N 110.108 110.108 109.142 0.966 RESID 61 (G): CA 42.870 42.870 45.580 -2.710 RESID 61 (G): H 10.004 10.004 8.811 1.193 RESID 62 (T): N 110.533 110.533 111.806 -1.273 RESID 62 (T): HA 4.629 4.629 5.056 -0.427 RESID 62 (T): CA 59.162 59.162 59.493 -0.331 RESID 62 (T): CB 67.526 67.526 72.586 -5.060 RESID 62 (T): H 7.481 7.481 7.441 0.040 RESID 63 (I): N 118.533 118.533 122.443 -3.910 RESID 63 (I): HA 3.783 3.783 4.403 -0.620 RESID 63 (I): CA 60.537 60.537 60.224 0.313 RESID 63 (I): CB 36.018 36.018 40.206 -4.188 RESID 63 (I): H 8.820 8.820 8.753 0.067 RESID 64 (D): N 122.928 122.928 128.556 -5.628 RESID 64 (D): HA 4.327 4.327 5.126 -0.799 RESID 64 (D): CA 51.027 51.027 53.627 -2.600 RESID 64 (D): CB 37.278 37.278 43.501 -6.223 RESID 64 (D): H 8.380 8.380 8.774 -0.394 RESID 65 (F): N 118.559 118.559 118.171 0.388 RESID 65 (F): HA 3.880 3.880 4.890 -1.010 RESID 65 (F): CA 56.870 56.870 61.162 -4.292 RESID 65 (F): CB 33.497 33.497 36.524 -3.027 RESID 65 (F): H 8.559 8.559 8.362 0.197 RESID 67 (E): N 117.546 117.546 115.908 1.638 RESID 67 (E): HA 3.904 3.904 4.245 -0.341 RESID 67 (E): CA 56.870 56.870 57.716 -0.846 RESID 67 (E): CB 26.623 26.623 29.874 -3.251 RESID 67 (E): H 7.995 7.995 8.152 -0.157 RESID 68 (F): N 122.032 122.032 120.706 1.326 RESID 68 (F): HA 3.904 3.904 4.350 -0.446 RESID 68 (F): CA 59.047 59.047 60.596 -1.549 RESID 68 (F): CB 36.934 36.934 39.857 -2.923 RESID 68 (F): H 8.377 8.377 7.536 0.841 RESID 69 (L): N 118.488 118.488 118.907 -0.419 RESID 69 (L): HA 3.179 3.179 3.776 -0.597 RESID 69 (L): CA 55.158 55.158 58.044 -2.886 RESID 69 (L): CB 38.195 38.195 41.401 -3.206 RESID 69 (L): H 8.393 8.393 7.210 1.183 RESID 70 (T): N 115.208 115.208 114.655 0.553 RESID 70 (T): HA 3.638 3.638 3.804 -0.166 RESID 70 (T): CA 63.630 63.630 66.900 -3.270 RESID 70 (T): CB 65.578 65.578 68.208 -2.630 RESID 70 (T): H 7.658 7.658 8.135 -0.477 RESID 71 (M): N 121.221 121.221 118.549 2.672 RESID 71 (M): HA 3.892 3.892 4.090 -0.198 RESID 71 (M): CA 56.303 56.303 58.700 -2.397 RESID 71 (M): CB 29.831 29.831 31.575 -1.744 RESID 71 (M): H 7.653 7.653 7.179 0.474 RESID 72 (M): N 117.459 117.459 117.976 -0.517 RESID 72 (M): HA 3.892 3.892 4.332 -0.440 RESID 72 (M): CA 53.777 53.777 57.763 -3.986 RESID 72 (M): CB 29.029 29.029 32.502 -3.473 RESID 72 (M): H 7.956 7.956 7.531 0.425 RESID 73 (A): N 120.856 120.856 121.389 -0.533 RESID 73 (A): HA 3.868 3.868 4.238 -0.370 RESID 73 (A): CA 52.402 52.402 54.421 -2.019 RESID 73 (A): CB 15.280 15.280 19.017 -3.737 RESID 73 (A): H 8.230 8.230 8.115 0.115 RESID 74 (R): N 116.530 116.530 116.885 -0.355 RESID 74 (R): HA 3.892 3.892 4.469 -0.577 RESID 74 (R): CA 56.297 56.297 57.885 -1.588 RESID 74 (R): CB 27.997 27.997 30.477 -2.479 RESID 74 (R): H 7.409 7.409 7.810 -0.401 RESID 75 (K): N 118.008 118.008 119.107 -1.099 RESID 75 (K): HA 3.965 3.965 4.150 -0.185 RESID 75 (K): CA 55.495 55.495 58.786 -3.291 RESID 75 (K): CB 26.279 26.279 32.185 -5.907 RESID 75 (K): H 7.657 7.657 8.213 -0.556 RESID 76 (M): N 117.646 117.646 112.857 4.789 RESID 76 (M): HA 4.146 4.146 4.772 -0.626 RESID 76 (M): CA 53.947 53.947 56.248 -2.300 RESID 76 (M): CB 29.487 29.487 34.119 -4.632 RESID 76 (M): H 7.883 7.883 7.353 0.530 RESID 77 (K): N 120.334 120.334 120.181 0.153 RESID 77 (K): HA 3.941 3.941 4.348 -0.407 RESID 77 (K): CA 56.526 56.526 58.533 -2.007 RESID 77 (K): CB 27.425 27.425 32.503 -5.078 RESID 77 (K): H 7.658 7.658 7.718 -0.060 RESID 78 (D): N 121.733 121.733 118.197 3.536 RESID 78 (D): HA 4.194 4.194 4.696 -0.502 RESID 78 (D): CA 52.516 52.516 55.982 -3.466 RESID 78 (D): CB 40.028 40.028 41.229 -1.201 RESID 78 (D): H 8.212 8.212 7.879 0.333 RESID 79 (T): N 114.651 114.651 114.148 0.503 RESID 79 (T): HA 4.170 4.170 4.199 -0.029 RESID 79 (T): CA 59.391 59.391 64.157 -4.766 RESID 79 (T): CB 67.067 67.067 69.448 -2.381 RESID 79 (T): H 8.048 8.048 8.084 -0.036 RESID 80 (D): N 122.484 122.484 119.351 3.133 RESID 80 (D): HA 4.363 4.363 4.872 -0.509 RESID 80 (D): CA 50.850 50.850 54.489 -3.639 RESID 80 (D): CB 36.705 36.705 42.811 -6.106 RESID 80 (D): H 8.432 8.432 8.105 0.327 RESID 81 (S): N 117.135 117.135 116.545 0.590 RESID 81 (S): HA 4.267 4.267 4.381 -0.114 RESID 81 (S): CA 56.870 56.870 60.240 -3.370 RESID 81 (S): CB 60.884 60.884 63.859 -2.975 RESID 81 (S): H 8.403 8.403 8.636 -0.233 RESID 82 (E): N 121.723 121.723 120.801 0.922 RESID 82 (E): HA 3.883 3.883 4.243 -0.360 RESID 82 (E): CA 56.707 56.707 58.471 -1.764 RESID 82 (E): CB 29.831 29.831 29.637 0.194 RESID 82 (E): H 8.443 8.443 8.569 -0.126 RESID 83 (E): N 119.259 119.259 119.415 -0.156 RESID 83 (E): HA 3.883 3.883 4.163 -0.280 RESID 83 (E): CA 56.606 56.606 58.489 -1.883 RESID 83 (E): CB 29.364 29.364 29.255 0.109 RESID 83 (E): H 8.118 8.118 8.574 -0.456 RESID 84 (E): N 118.060 118.060 118.890 -0.830 RESID 84 (E): HA 3.871 3.871 4.527 -0.656 RESID 84 (E): CA 56.606 56.606 58.768 -2.162 RESID 84 (E): CB 25.817 25.817 29.368 -3.551 RESID 84 (E): H 8.212 8.212 7.876 0.336 RESID 85 (I): N 120.736 120.736 117.087 3.649 RESID 85 (I): HA 3.678 3.678 4.051 -0.373 RESID 85 (I): CA 62.484 62.484 64.502 -2.018 RESID 85 (I): CB 35.445 35.445 38.522 -3.077 RESID 85 (I): H 7.964 7.964 7.310 0.654 RESID 86 (R): N 121.452 121.452 120.387 1.065 RESID 86 (R): HA 3.989 3.989 4.270 -0.281 RESID 86 (R): CA 56.985 56.985 58.871 -1.886 RESID 86 (R): CB 26.856 26.856 29.261 -2.405 RESID 86 (R): H 8.351 8.351 8.248 0.103 RESID 87 (E): N 118.288 118.288 119.473 -1.185 RESID 87 (E): HA 3.861 3.861 4.229 -0.368 RESID 87 (E): CA 56.606 56.606 58.445 -1.839 RESID 87 (E): CB 25.817 25.817 29.234 -3.417 RESID 87 (E): H 8.238 8.238 8.365 -0.127 RESID 88 (A): N 120.408 120.408 121.728 -1.320 RESID 88 (A): HA 4.013 4.013 4.319 -0.306 RESID 88 (A): CA 52.263 52.263 54.670 -2.407 RESID 88 (A): CB 15.080 15.080 18.622 -3.542 RESID 88 (A): H 7.960 7.960 8.146 -0.186 RESID 89 (F): N 118.123 118.123 117.715 0.408 RESID 89 (F): HA 3.058 3.058 3.452 -0.394 RESID 89 (F): CA 59.703 59.703 59.033 0.670 RESID 89 (F): CB 36.774 36.774 38.725 -1.951 RESID 89 (F): H 8.498 8.498 7.633 0.865 RESID 90 (R): N 116.002 116.002 119.249 -3.247 RESID 90 (R): HA 3.892 3.892 3.581 0.311 RESID 90 (R): CA 56.168 56.168 58.223 -2.055 RESID 90 (R): CB 27.654 27.654 29.669 -2.015 RESID 90 (R): H 7.860 7.860 7.352 0.508 RESID 91 (V): N 118.008 118.008 117.686 0.322 RESID 91 (V): HA 3.243 3.243 3.836 -0.593 RESID 91 (V): CA 63.357 63.357 64.037 -0.680 RESID 91 (V): CB 28.444 28.444 32.288 -3.844 RESID 91 (V): H 7.300 7.300 7.608 -0.308 RESID 92 (F): N 113.024 113.024 116.139 -3.115 RESID 92 (F): HA 3.967 3.967 4.462 -0.495 RESID 92 (F): CA 57.558 57.558 59.164 -1.607 RESID 92 (F): CB 38.838 38.838 40.418 -1.580 RESID 92 (F): H 6.805 6.805 7.322 -0.517 RESID 93 (D): N 116.393 116.393 119.969 -3.576 RESID 93 (D): HA 4.496 4.496 4.414 0.082 RESID 93 (D): CA 49.525 49.525 55.081 -5.556 RESID 93 (D): CB 35.788 35.788 39.774 -3.986 RESID 93 (D): H 8.018 8.018 8.040 -0.022 RESID 94 (K): N 125.158 125.158 123.690 1.468 RESID 94 (K): HA 3.892 3.892 4.047 -0.155 RESID 94 (K): CA 56.183 56.183 58.303 -2.120 RESID 94 (K): CB 29.945 29.945 33.043 -3.098 RESID 94 (K): H 7.721 7.721 7.888 -0.167 RESID 95 (D): N 113.893 113.893 117.250 -3.357 RESID 95 (D): HA 4.415 4.415 4.466 -0.051 RESID 95 (D): CA 50.683 50.683 54.902 -4.219 RESID 95 (D): CB 36.774 36.774 40.458 -3.684 RESID 95 (D): H 8.156 8.156 8.185 -0.029 RESID 96 (G): N 108.799 108.799 106.919 1.880 RESID 96 (G): CA 44.344 44.344 45.446 -1.102 RESID 96 (G): H 7.717 7.717 8.138 -0.421 RESID 97 (N): N 119.381 119.381 118.544 0.837 RESID 97 (N): HA 4.500 4.500 4.832 -0.332 RESID 97 (N): CA 49.916 49.916 53.779 -3.863 RESID 97 (N): CB 35.183 35.183 39.354 -4.171 RESID 97 (N): H 8.312 8.312 8.687 -0.375 RESID 98 (G): N 112.330 112.330 107.263 5.067 RESID 98 (G): CA 42.434 42.434 45.233 -2.799 RESID 98 (G): H 10.555 10.555 7.913 2.642 RESID 99 (Y): N 116.075 116.075 119.951 -3.876 RESID 99 (Y): HA 4.871 4.871 5.079 -0.208 RESID 99 (Y): CA 53.582 53.582 56.022 -2.440 RESID 99 (Y): CB 39.981 39.981 38.964 1.017 RESID 99 (Y): H 7.650 7.650 7.438 0.212 RESID 100 (I): N 126.834 126.834 126.184 0.650 RESID 100 (I): HA 4.493 4.493 4.108 0.385 RESID 100 (I): CA 58.616 58.616 61.799 -3.183 RESID 100 (I): CB 35.903 35.903 36.806 -0.903 RESID 100 (I): H 10.037 10.037 8.207 1.830 RESID 101 (S): N 123.486 123.486 122.288 1.198 RESID 101 (S): HA 4.738 4.738 4.337 0.401 RESID 101 (S): CA 52.897 52.897 58.332 -5.435 RESID 101 (S): CB 64.134 64.134 64.717 -0.583 RESID 101 (S): H 8.904 8.904 8.005 0.899 RESID 102 (A): N 122.796 122.796 125.244 -2.448 RESID 102 (A): HA 3.747 3.747 4.095 -0.348 RESID 102 (A): CA 53.093 53.093 54.934 -1.841 RESID 102 (A): CB 15.114 15.114 18.733 -3.619 RESID 102 (A): H 9.246 9.246 8.657 0.589 RESID 103 (A): N 118.362 118.362 117.533 0.829 RESID 103 (A): HA 3.861 3.861 4.170 -0.309 RESID 103 (A): CA 52.409 52.409 53.638 -1.228 RESID 103 (A): CB 15.456 15.456 18.789 -3.333 RESID 103 (A): H 8.214 8.214 8.270 -0.056 RESID 104 (E): N 120.187 120.187 120.356 -0.169 RESID 104 (E): HA 3.904 3.904 4.206 -0.302 RESID 104 (E): CA 56.563 56.563 58.643 -2.080 RESID 104 (E): CB 26.400 26.400 29.656 -3.256 RESID 104 (E): H 7.864 7.864 7.996 -0.132 RESID 105 (L): N 121.050 121.050 120.534 0.516 RESID 105 (L): HA 3.892 3.892 4.319 -0.427 RESID 105 (L): CA 55.732 55.732 58.118 -2.386 RESID 105 (L): CB 39.340 39.340 42.190 -2.850 RESID 105 (L): H 8.341 8.341 8.299 0.042 RESID 106 (R): N 118.494 118.494 119.597 -1.103 RESID 106 (R): HA 3.904 3.904 4.063 -0.159 RESID 106 (R): CA 55.724 55.724 58.802 -3.078 RESID 106 (R): CB 29.945 29.945 29.203 0.742 RESID 106 (R): H 8.852 8.852 7.887 0.965 RESID 107 (H): N 118.921 118.921 119.220 -0.299 RESID 107 (H): HA 3.876 3.876 4.423 -0.547 RESID 107 (H): CA 56.807 56.807 59.189 -2.382 RESID 107 (H): CB 27.198 27.198 29.774 -2.576 RESID 107 (H): H 8.045 8.045 8.593 -0.548 RESID 108 (V): N 118.991 118.991 121.091 -2.100 RESID 108 (V): HA 3.385 3.385 3.597 -0.212 RESID 108 (V): CA 64.285 64.285 66.437 -2.152 RESID 108 (V): CB 28.908 28.908 31.504 -2.596 RESID 108 (V): H 7.766 7.766 8.599 -0.833 RESID 109 (M): N 115.789 115.789 118.803 -3.014 RESID 109 (M): HA 4.139 4.139 4.129 0.010 RESID 109 (M): CA 54.461 54.461 57.900 -3.439 RESID 109 (M): CB 29.706 29.706 31.726 -2.020 RESID 109 (M): H 8.333 8.333 8.610 -0.277 RESID 110 (T): N 116.700 116.700 113.600 3.100 RESID 110 (T): HA 3.935 3.935 4.097 -0.162 RESID 110 (T): CA 63.845 63.845 65.008 -1.163 RESID 110 (T): CB 66.072 66.072 68.216 -2.144 RESID 110 (T): H 8.603 8.603 8.239 0.364 RESID 111 (N): N 123.354 123.354 119.599 3.755 RESID 111 (N): HA 4.242 4.242 4.581 -0.339 RESID 111 (N): CA 53.093 53.093 55.453 -2.360 RESID 111 (N): CB 35.292 35.292 38.884 -3.592 RESID 111 (N): H 7.991 7.991 7.599 0.392 RESID 112 (L): N 118.291 118.291 116.890 1.401 RESID 112 (L): HA 4.182 4.182 4.168 0.014 RESID 112 (L): CA 52.653 52.653 56.508 -3.855 RESID 112 (L): CB 39.738 39.738 42.874 -3.136 RESID 112 (L): H 7.754 7.754 7.995 -0.241 RESID 113 (G): N 106.894 106.894 103.251 3.643 RESID 113 (G): CA 42.536 42.536 44.436 -1.900 RESID 113 (G): H 7.778 7.778 8.088 -0.310 RESID 114 (E): N 119.776 119.776 121.305 -1.529 RESID 114 (E): HA 4.267 4.267 4.489 -0.222 RESID 114 (E): CA 52.067 52.067 55.206 -3.139 RESID 114 (E): CB 26.616 26.616 32.203 -5.587 RESID 114 (E): H 7.957 7.957 8.526 -0.569 RESID 115 (K): N 124.429 124.429 121.543 2.886 RESID 115 (K): HA 4.255 4.255 4.433 -0.178 RESID 115 (K): CA 52.848 52.848 55.633 -2.785 RESID 115 (K): CB 30.518 30.518 33.469 -2.951 RESID 115 (K): H 8.591 8.591 8.404 0.187 RESID 116 (L): N 124.724 124.724 125.608 -0.884 RESID 116 (L): HA 4.690 4.690 4.904 -0.214 RESID 116 (L): CA 51.089 51.089 54.116 -3.027 RESID 116 (L): CB 42.588 42.588 45.692 -3.104 RESID 116 (L): H 8.066 8.066 8.475 -0.409 RESID 117 (T): N 113.912 113.912 117.570 -3.658 RESID 117 (T): HA 4.302 4.302 4.388 -0.086 RESID 117 (T): CA 57.834 57.834 60.078 -2.244 RESID 117 (T): CB 68.580 68.580 70.784 -2.204 RESID 117 (T): H 9.165 9.165 8.648 0.517 RESID 118 (D): N 120.787 120.787 121.158 -0.371 RESID 118 (D): HA 4.061 4.061 4.377 -0.316 RESID 118 (D): CA 55.243 55.243 58.389 -3.146 RESID 118 (D): CB 37.002 37.002 41.132 -4.130 RESID 118 (D): H 8.860 8.860 8.735 0.125 RESID 119 (E): N 119.091 119.091 118.740 0.351 RESID 119 (E): HA 3.892 3.892 4.184 -0.292 RESID 119 (E): CA 57.149 57.149 58.067 -0.918 RESID 119 (E): CB 25.931 25.931 29.074 -3.143 RESID 119 (E): H 8.618 8.618 8.563 0.055 RESID 120 (E): N 120.037 120.037 118.560 1.477 RESID 120 (E): HA 3.880 3.880 4.201 -0.321 RESID 120 (E): CA 56.319 56.319 58.500 -2.181 RESID 120 (E): CB 25.830 25.830 29.311 -3.481 RESID 120 (E): H 7.659 7.659 8.409 -0.750 RESID 121 (V): N 122.512 122.512 120.035 2.477 RESID 121 (V): HA 3.385 3.385 3.905 -0.520 RESID 121 (V): CA 64.090 64.090 65.331 -1.241 RESID 121 (V): CB 28.680 28.680 32.535 -3.855 RESID 121 (V): H 7.887 7.887 8.020 -0.133 RESID 122 (D): N 119.993 119.993 117.009 2.984 RESID 122 (D): HA 4.157 4.157 4.613 -0.456 RESID 122 (D): CA 54.901 54.901 55.407 -0.506 RESID 122 (D): CB 37.572 37.572 40.043 -2.471 RESID 122 (D): H 7.973 7.973 7.612 0.360 RESID 123 (E): N 119.521 119.521 117.640 1.881 RESID 123 (E): HA 3.880 3.880 4.415 -0.535 RESID 123 (E): CA 56.612 56.612 57.893 -1.281 RESID 123 (E): CB 26.172 26.172 30.893 -4.721 RESID 123 (E): H 7.903 7.903 7.398 0.505 RESID 124 (M): N 118.961 118.961 118.507 0.454 RESID 124 (M): HA 3.892 3.892 4.326 -0.434 RESID 124 (M): CA 56.905 56.905 58.239 -1.335 RESID 124 (M): CB 29.250 29.250 32.196 -2.946 RESID 124 (M): H 7.496 7.496 7.871 -0.375 RESID 125 (I): N 117.801 117.801 119.236 -1.435 RESID 125 (I): HA 3.409 3.409 3.941 -0.532 RESID 125 (I): CA 60.131 60.131 63.744 -3.613 RESID 125 (I): CB 33.240 33.240 38.310 -5.071 RESID 125 (I): H 7.762 7.762 7.498 0.264 RESID 126 (R): N 117.729 117.729 118.234 -0.505 RESID 126 (R): HA 3.883 3.883 3.969 -0.086 RESID 126 (R): CA 56.673 56.673 59.269 -2.596 RESID 126 (R): CB 29.478 29.478 29.980 -0.502 RESID 126 (R): H 8.055 8.055 8.608 -0.553 RESID 127 (E): N 117.539 117.539 116.596 0.943 RESID 127 (E): HA 3.861 3.861 4.121 -0.260 RESID 127 (E): CA 56.319 56.319 58.499 -2.180 RESID 127 (E): CB 26.286 26.286 29.222 -2.936 RESID 127 (E): H 7.700 7.700 7.791 -0.091 RESID 128 (A): N 116.677 116.677 119.952 -3.275 RESID 128 (A): HA 4.500 4.500 4.374 0.126 RESID 128 (A): CA 48.205 48.205 51.933 -3.728 RESID 128 (A): CB 19.633 19.633 20.551 -0.918 RESID 128 (A): H 7.223 7.223 7.470 -0.247 RESID 129 (D): N 118.030 118.030 119.495 -1.465 RESID 129 (D): HA 4.460 4.460 4.871 -0.411 RESID 129 (D): CA 51.485 51.485 56.371 -4.886 RESID 129 (D): CB 38.195 38.195 41.423 -3.228 RESID 129 (D): H 7.895 7.895 8.218 -0.323 RESID 130 (I): N 127.693 127.693 125.718 1.975 RESID 130 (I): HA 3.797 3.797 4.004 -0.207 RESID 130 (I): CA 60.522 60.522 63.318 -2.796 RESID 130 (I): CB 36.090 36.090 38.825 -2.735 RESID 130 (I): H 8.148 8.148 9.256 -1.108 RESID 131 (D): N 116.409 116.409 119.229 -2.820 RESID 131 (D): HA 4.376 4.376 4.660 -0.284 RESID 131 (D): CA 51.187 51.187 54.755 -3.568 RESID 131 (D): CB 37.468 37.468 42.412 -4.944 RESID 131 (D): H 8.288 8.288 7.963 0.325 RESID 132 (G): N 108.363 108.363 108.981 -0.618 RESID 132 (G): CA 44.638 44.638 44.908 -0.270 RESID 132 (G): H 7.630 7.630 7.916 -0.286 RESID 133 (D): N 120.183 120.183 120.475 -0.292 RESID 133 (D): HA 4.329 4.329 4.504 -0.175 RESID 133 (D): CA 50.942 50.942 55.680 -4.738 RESID 133 (D): CB 37.458 37.458 41.271 -3.813 RESID 133 (D): H 8.298 8.298 8.979 -0.681 RESID 134 (G): N 112.149 112.149 106.541 5.608 RESID 134 (G): CA 43.122 43.122 45.419 -2.297 RESID 134 (G): H 10.079 10.079 8.349 1.730 RESID 135 (Q): N 115.069 115.069 118.004 -2.935 RESID 135 (Q): HA 4.844 4.844 4.566 0.278 RESID 135 (Q): CA 50.454 50.454 55.876 -5.422 RESID 135 (Q): CB 30.614 30.614 32.566 -1.952 RESID 135 (Q): H 7.922 7.922 7.744 0.178 RESID 136 (V): N 125.107 125.107 117.721 7.386 RESID 136 (V): HA 5.096 5.096 4.392 0.704 RESID 136 (V): CA 58.713 58.713 62.251 -3.538 RESID 136 (V): CB 31.416 31.416 32.510 -1.094 RESID 136 (V): H 9.046 9.046 8.046 1.000 RESID 137 (N): N 128.858 128.858 125.622 3.236 RESID 137 (N): HA 5.226 5.226 4.971 0.255 RESID 137 (N): CA 48.352 48.352 52.537 -4.185 RESID 137 (N): CB 35.640 35.640 39.681 -4.040 RESID 137 (N): H 9.458 9.458 9.153 0.305 RESID 138 (Y): N 118.481 118.481 120.632 -2.151 RESID 138 (Y): HA 3.603 3.603 4.091 -0.488 RESID 138 (Y): CA 59.669 59.669 62.685 -3.016 RESID 138 (Y): CB 37.572 37.572 37.930 -0.358 RESID 138 (Y): H 8.235 8.235 8.827 -0.592 RESID 139 (E): N 118.474 118.474 118.781 -0.307 RESID 139 (E): HA 3.868 3.868 4.135 -0.267 RESID 139 (E): CA 57.540 57.540 59.380 -1.839 RESID 139 (E): CB 26.274 26.274 28.953 -2.679 RESID 139 (E): H 8.067 8.067 9.001 -0.934 RESID 140 (E): N 119.279 119.279 119.260 0.019 RESID 140 (E): HA 3.880 3.880 4.288 -0.408 RESID 140 (E): CA 56.025 56.025 58.581 -2.556 RESID 140 (E): CB 26.274 26.274 29.787 -3.513 RESID 140 (E): H 8.742 8.742 8.560 0.182 RESID 141 (F): N 124.141 124.141 120.716 3.425 RESID 141 (F): HA 3.602 3.602 4.340 -0.738 RESID 141 (F): CA 59.447 59.447 60.488 -1.041 RESID 141 (F): CB 37.686 37.686 39.474 -1.788 RESID 141 (F): H 8.593 8.593 7.804 0.789 RESID 142 (V): N 118.383 118.383 117.256 1.127 RESID 142 (V): HA 2.986 2.986 3.796 -0.810 RESID 142 (V): CA 64.432 64.432 65.712 -1.280 RESID 142 (V): CB 28.908 28.908 32.274 -3.366 RESID 142 (V): H 8.776 8.776 8.098 0.678 RESID 143 (Q): N 119.891 119.891 120.725 -0.834 RESID 143 (Q): HA 3.671 3.671 3.982 -0.311 RESID 143 (Q): CA 56.514 56.514 58.618 -2.104 RESID 143 (Q): CB 25.246 25.246 27.830 -2.584 RESID 143 (Q): H 7.787 7.787 8.079 -0.292 RESID 144 (M): N 118.429 118.429 116.795 1.634 RESID 144 (M): HA 3.892 3.892 4.222 -0.330 RESID 144 (M): CA 55.683 55.683 58.143 -2.460 RESID 144 (M): CB 28.110 28.110 32.271 -4.161 RESID 144 (M): H 7.450 7.450 7.478 -0.028 RESID 145 (M): N 114.145 114.145 115.875 -1.730 RESID 145 (M): HA 3.905 3.905 4.432 -0.527 RESID 145 (M): CA 53.630 53.630 57.133 -3.503 RESID 145 (M): CB 29.592 29.592 33.100 -3.508 RESID 145 (M): H 7.724 7.724 7.788 -0.064 RESID 146 (T): N 108.482 108.482 112.683 -4.201 RESID 146 (T): HA 4.170 4.170 4.412 -0.242 RESID 146 (T): CA 59.251 59.251 62.039 -2.788 RESID 146 (T): CB 67.896 67.896 69.835 -1.939 RESID 146 (T): H 7.700 7.700 7.677 0.023 RESID 147 (A): N 126.469 126.469 125.189 1.280 RESID 147 (A): HA 4.095 4.095 4.076 0.019 RESID 147 (A): CA 50.307 50.307 54.131 -3.824 RESID 147 (A): CB 16.336 16.336 19.115 -2.779 RESID 147 (A): H 7.291 7.291 8.819 -1.528 N HA C CA CB H RESID 4 (L): 2.960 -0.404 ----- -3.073 -1.908 0.046 RESID 5 (T): 3.215 -0.230 ----- -0.999 -2.795 0.951 RESID 6 (E): -0.760 -0.150 ----- -2.886 -2.500 0.062 RESID 7 (E): 1.535 -0.096 ----- -2.512 -2.434 -0.293 RESID 8 (Q): 1.351 -0.298 ----- -1.487 -2.201 0.133 RESID 9 (I): -2.064 -0.443 ----- -1.621 -2.567 0.657 RESID 10 (A): -1.140 -0.182 ----- -2.236 -3.699 -0.549 RESID 11 (E): 5.714 -0.860 ----- -0.105 -4.071 -0.068 RESID 12 (F): -1.045 0.474 ----- -5.952 -5.307 0.813 RESID 13 (K): 1.548 -0.145 ----- -2.298 -1.749 1.050 RESID 14 (E): -0.507 -0.184 ----- -2.318 -2.782 0.192 RESID 15 (A): -0.492 0.168 ----- -1.720 -1.803 -0.801 RESID 16 (F): 1.400 -0.519 ----- 0.053 -3.584 1.195 RESID 17 (S): -4.761 0.028 ----- -1.194 -2.381 0.312 RESID 18 (L): -0.588 -0.427 ----- -1.991 -3.529 -1.107 RESID 19 (F): 1.869 -0.597 ----- -0.928 -7.551 -0.178 RESID 20 (D): 0.830 0.105 ----- -2.648 -1.955 -0.717 RESID 21 (K): 0.707 -0.293 ----- -2.058 -2.794 -0.072 RESID 22 (D): -1.566 -0.102 ----- -3.650 -3.275 0.457 RESID 23 (G): 2.867 ----- ----- -1.461 ----- 0.057 RESID 24 (D): 0.326 -0.560 ----- -2.116 -3.516 0.520 RESID 25 (G): 2.533 ----- ----- -4.285 ----- 1.018 RESID 26 (T): -7.716 0.151 ----- -4.449 -0.246 -0.670 RESID 27 (I): -9.668 -1.007 ----- -0.310 -5.443 -0.339 RESID 28 (T): -4.673 0.562 ----- -4.796 -1.396 -0.314 RESID 29 (T): -4.612 -0.080 ----- -1.572 -2.781 -0.058 RESID 30 (K): -2.553 -0.071 ----- -3.048 -2.607 -1.086 RESID 31 (E): 3.031 -0.251 ----- 0.706 -4.232 -0.247 RESID 32 (L): -2.343 0.100 ----- -2.458 -2.102 -0.593 RESID 33 (G): -0.181 ----- ----- -1.931 ----- 0.733 RESID 34 (T): -0.067 -0.076 ----- -2.126 -2.822 0.318 RESID 35 (V): 1.217 -0.352 ----- -1.223 -2.095 0.457 RESID 36 (M): -0.094 -0.282 ----- -2.068 -6.580 0.367 RESID 37 (R): 0.363 -0.644 ----- -2.450 -3.017 0.151 RESID 38 (S): 1.664 -0.115 ----- -1.864 4.793 -0.248 RESID 39 (L): 1.490 0.016 ----- -3.581 -1.964 -0.096 RESID 40 (G): 0.264 ----- ----- -1.787 ----- -0.210 RESID 41 (Q): -2.507 -0.080 ----- -2.746 0.982 -0.070 RESID 42 (N): -5.638 -0.064 ----- -1.498 -2.822 -0.122 RESID 44 (T): -1.406 -0.292 ----- -3.186 -2.182 0.391 RESID 45 (E): -2.651 -0.313 ----- -2.403 -3.122 -0.096 RESID 46 (A): -2.081 -0.333 ----- -2.441 -2.835 0.169 RESID 47 (E): 0.186 -0.168 ----- -2.143 -2.775 -0.901 RESID 48 (L): 0.414 -0.264 ----- -2.254 -2.094 0.475 RESID 49 (Q): 0.110 -0.359 ----- -1.183 -2.273 0.138 RESID 50 (D): -2.207 -0.248 ----- -2.205 -3.345 -0.017 RESID 51 (M): 0.488 -0.484 ----- -0.826 -3.595 -0.452 RESID 52 (I): -1.372 -0.352 ----- -2.897 -2.221 0.402 RESID 53 (N): -0.609 -0.214 ----- -3.065 -3.159 0.483 RESID 54 (E): -0.325 -0.304 ----- -0.994 -3.552 -0.113 RESID 55 (V): -6.460 0.259 ----- -6.322 -2.235 -0.350 RESID 56 (D): 1.623 -0.149 ----- -3.787 -3.569 0.289 RESID 57 (A): 4.201 -0.280 ----- -1.127 -3.868 0.600 RESID 58 (D): -4.133 -0.288 ----- -3.205 -5.087 0.637 RESID 59 (G): 1.953 ----- ----- -1.290 ----- -0.708 RESID 60 (N): 1.469 -0.162 ----- -1.254 -1.081 0.773 RESID 61 (G): 0.966 ----- ----- -2.710 ----- 1.193 RESID 62 (T): -1.273 -0.427 ----- -0.331 -5.060 0.040 RESID 63 (I): -3.910 -0.620 ----- 0.313 -4.188 0.067 RESID 64 (D): -5.628 -0.799 ----- -2.600 -6.223 -0.394 RESID 65 (F): 0.388 -1.010 ----- -4.292 -3.027 0.197 RESID 67 (E): 1.638 -0.341 ----- -0.846 -3.251 -0.157 RESID 68 (F): 1.326 -0.446 ----- -1.549 -2.923 0.841 RESID 69 (L): -0.419 -0.597 ----- -2.886 -3.206 1.183 RESID 70 (T): 0.553 -0.166 ----- -3.270 -2.630 -0.477 RESID 71 (M): 2.672 -0.198 ----- -2.397 -1.744 0.474 RESID 72 (M): -0.517 -0.440 ----- -3.986 -3.473 0.425 RESID 73 (A): -0.533 -0.370 ----- -2.019 -3.737 0.115 RESID 74 (R): -0.355 -0.577 ----- -1.588 -2.479 -0.401 RESID 75 (K): -1.099 -0.185 ----- -3.291 -5.907 -0.556 RESID 76 (M): 4.789 -0.626 ----- -2.300 -4.632 0.530 RESID 77 (K): 0.153 -0.407 ----- -2.007 -5.078 -0.060 RESID 78 (D): 3.536 -0.502 ----- -3.466 -1.201 0.333 RESID 79 (T): 0.503 -0.029 ----- -4.766 -2.381 -0.036 RESID 80 (D): 3.133 -0.509 ----- -3.639 -6.106 0.327 RESID 81 (S): 0.590 -0.114 ----- -3.370 -2.975 -0.233 RESID 82 (E): 0.922 -0.360 ----- -1.764 0.194 -0.126 RESID 83 (E): -0.156 -0.280 ----- -1.883 0.109 -0.456 RESID 84 (E): -0.830 -0.656 ----- -2.162 -3.551 0.336 RESID 85 (I): 3.649 -0.373 ----- -2.018 -3.077 0.654 RESID 86 (R): 1.065 -0.281 ----- -1.886 -2.405 0.103 RESID 87 (E): -1.185 -0.368 ----- -1.839 -3.417 -0.127 RESID 88 (A): -1.320 -0.306 ----- -2.407 -3.542 -0.186 RESID 89 (F): 0.408 -0.394 ----- 0.670 -1.951 0.865 RESID 90 (R): -3.247 0.311 ----- -2.055 -2.015 0.508 RESID 91 (V): 0.322 -0.593 ----- -0.680 -3.844 -0.308 RESID 92 (F): -3.115 -0.495 ----- -1.607 -1.580 -0.517 RESID 93 (D): -3.576 0.082 ----- -5.556 -3.986 -0.022 RESID 94 (K): 1.468 -0.155 ----- -2.120 -3.098 -0.167 RESID 95 (D): -3.357 -0.051 ----- -4.219 -3.684 -0.029 RESID 96 (G): 1.880 ----- ----- -1.102 ----- -0.421 RESID 97 (N): 0.837 -0.332 ----- -3.863 -4.171 -0.375 RESID 98 (G): 5.067 ----- ----- -2.799 ----- 2.642 RESID 99 (Y): -3.876 -0.208 ----- -2.440 1.017 0.212 RESID 100 (I): 0.650 0.385 ----- -3.183 -0.903 1.830 RESID 101 (S): 1.198 0.401 ----- -5.435 -0.583 0.899 RESID 102 (A): -2.448 -0.348 ----- -1.841 -3.619 0.589 RESID 103 (A): 0.829 -0.309 ----- -1.228 -3.333 -0.056 RESID 104 (E): -0.169 -0.302 ----- -2.080 -3.256 -0.132 RESID 105 (L): 0.516 -0.427 ----- -2.386 -2.850 0.042 RESID 106 (R): -1.103 -0.159 ----- -3.078 0.742 0.965 RESID 107 (H): -0.299 -0.547 ----- -2.382 -2.576 -0.548 RESID 108 (V): -2.100 -0.212 ----- -2.152 -2.596 -0.833 RESID 109 (M): -3.014 0.010 ----- -3.439 -2.020 -0.277 RESID 110 (T): 3.100 -0.162 ----- -1.163 -2.144 0.364 RESID 111 (N): 3.755 -0.339 ----- -2.360 -3.592 0.392 RESID 112 (L): 1.401 0.014 ----- -3.855 -3.136 -0.241 RESID 113 (G): 3.643 ----- ----- -1.900 ----- -0.310 RESID 114 (E): -1.529 -0.222 ----- -3.139 -5.587 -0.569 RESID 115 (K): 2.886 -0.178 ----- -2.785 -2.951 0.187 RESID 116 (L): -0.884 -0.214 ----- -3.027 -3.104 -0.409 RESID 117 (T): -3.658 -0.086 ----- -2.244 -2.204 0.517 RESID 118 (D): -0.371 -0.316 ----- -3.146 -4.130 0.125 RESID 119 (E): 0.351 -0.292 ----- -0.918 -3.143 0.055 RESID 120 (E): 1.477 -0.321 ----- -2.181 -3.481 -0.750 RESID 121 (V): 2.477 -0.520 ----- -1.241 -3.855 -0.133 RESID 122 (D): 2.984 -0.456 ----- -0.506 -2.471 0.360 RESID 123 (E): 1.881 -0.535 ----- -1.281 -4.721 0.505 RESID 124 (M): 0.454 -0.434 ----- -1.335 -2.946 -0.375 RESID 125 (I): -1.435 -0.532 ----- -3.613 -5.071 0.264 RESID 126 (R): -0.505 -0.086 ----- -2.596 -0.502 -0.553 RESID 127 (E): 0.943 -0.260 ----- -2.180 -2.936 -0.091 RESID 128 (A): -3.275 0.126 ----- -3.728 -0.918 -0.247 RESID 129 (D): -1.465 -0.411 ----- -4.886 -3.228 -0.323 RESID 130 (I): 1.975 -0.207 ----- -2.796 -2.735 -1.108 RESID 131 (D): -2.820 -0.284 ----- -3.568 -4.944 0.325 RESID 132 (G): -0.618 ----- ----- -0.270 ----- -0.286 RESID 133 (D): -0.292 -0.175 ----- -4.738 -3.813 -0.681 RESID 134 (G): 5.608 ----- ----- -2.297 ----- 1.730 RESID 135 (Q): -2.935 0.278 ----- -5.422 -1.952 0.178 RESID 136 (V): 7.386 0.704 ----- -3.538 -1.094 1.000 RESID 137 (N): 3.236 0.255 ----- -4.185 -4.040 0.305 RESID 138 (Y): -2.151 -0.488 ----- -3.016 -0.358 -0.592 RESID 139 (E): -0.307 -0.267 ----- -1.839 -2.679 -0.934 RESID 140 (E): 0.019 -0.408 ----- -2.556 -3.513 0.182 RESID 141 (F): 3.425 -0.738 ----- -1.041 -1.788 0.789 RESID 142 (V): 1.127 -0.810 ----- -1.280 -3.366 0.678 RESID 143 (Q): -0.834 -0.311 ----- -2.104 -2.584 -0.292 RESID 144 (M): 1.634 -0.330 ----- -2.460 -4.161 -0.028 RESID 145 (M): -1.730 -0.527 ----- -3.503 -3.508 -0.064 RESID 146 (T): -4.201 -0.242 ----- -2.788 -1.939 0.023 RESID 147 (A): 1.280 0.019 ----- -3.824 -2.779 -1.528 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 143 Average Difference: 0.069 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 154 Average Difference: 0.202 +/- 0.309 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: 2.733 ppm Count: 143 Average Difference: 2.416 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 3.273 ppm Count: 132 Average Difference: 2.866 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 143 Average Difference: -0.071 +/- 0.598 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 117.369 0.751 RESID 3 (Q): HA 4.688 4.688 4.860 -0.172 RESID 3 (Q): CA 53.500 53.500 54.598 -1.098 RESID 3 (Q): CB 29.475 29.475 32.580 -3.105 RESID 3 (Q): H 8.134 8.134 7.765 0.369 RESID 4 (L): N 121.407 121.407 120.314 1.093 RESID 4 (L): HA 4.460 4.460 4.899 -0.439 RESID 4 (L): CA 51.650 51.650 54.215 -2.565 RESID 4 (L): CB 40.715 40.715 42.963 -2.248 RESID 4 (L): H 8.202 8.202 9.248 -1.046 RESID 5 (T): N 112.733 112.733 113.438 -0.705 RESID 5 (T): HA 4.265 4.265 4.503 -0.238 RESID 5 (T): CA 59.433 59.433 60.012 -0.579 RESID 5 (T): CB 67.475 67.475 70.131 -2.656 RESID 5 (T): H 8.691 8.691 8.041 0.650 RESID 6 (E): N 119.971 119.971 120.667 -0.696 RESID 6 (E): HA 3.854 3.854 3.938 -0.084 RESID 6 (E): CA 56.756 56.756 59.486 -2.730 RESID 6 (E): CB 26.508 26.508 29.274 -2.766 RESID 6 (E): H 8.953 8.953 8.776 0.177 RESID 7 (E): N 119.133 119.133 118.536 0.597 RESID 7 (E): HA 3.898 3.898 3.994 -0.096 RESID 7 (E): CA 56.756 56.756 59.408 -2.652 RESID 7 (E): CB 26.279 26.279 28.691 -2.412 RESID 7 (E): H 8.653 8.653 8.854 -0.201 RESID 8 (Q): N 120.207 120.207 117.904 2.303 RESID 8 (Q): HA 3.957 3.957 3.996 -0.039 RESID 8 (Q): CA 57.099 57.099 58.038 -0.939 RESID 8 (Q): CB 26.737 26.737 28.351 -1.614 RESID 8 (Q): H 7.645 7.645 7.511 0.134 RESID 9 (I): N 118.171 118.171 119.633 -1.462 RESID 9 (I): HA 3.354 3.354 3.675 -0.321 RESID 9 (I): CA 62.714 62.714 64.409 -1.695 RESID 9 (I): CB 35.216 35.216 37.543 -2.327 RESID 9 (I): H 8.153 8.153 7.450 0.703 RESID 10 (A): N 120.124 120.124 120.257 -0.133 RESID 10 (A): HA 3.966 3.966 4.009 -0.043 RESID 10 (A): CA 52.746 52.746 55.063 -2.317 RESID 10 (A): CB 15.165 15.165 19.188 -4.023 RESID 10 (A): H 7.835 7.835 8.234 -0.399 RESID 11 (E): N 119.983 119.983 114.494 5.489 RESID 11 (E): HA 3.904 3.904 4.817 -0.913 RESID 11 (E): CA 56.560 56.560 56.802 -0.242 RESID 11 (E): CB 27.425 27.425 31.567 -4.142 RESID 11 (E): H 7.706 7.706 7.888 -0.182 RESID 12 (F): N 119.907 119.907 120.430 -0.523 RESID 12 (F): HA 4.726 4.726 4.291 0.435 RESID 12 (F): CA 55.839 55.839 61.176 -5.337 RESID 12 (F): CB 33.955 33.955 38.450 -4.495 RESID 12 (F): H 8.728 8.728 8.085 0.643 RESID 13 (K): N 121.208 121.208 119.525 1.683 RESID 13 (K): HA 3.904 3.904 3.980 -0.076 RESID 13 (K): CA 57.290 57.290 59.282 -1.992 RESID 13 (K): CB 30.174 30.174 31.943 -1.769 RESID 13 (K): H 9.161 9.161 8.010 1.151 RESID 14 (E): N 120.226 120.226 120.857 -0.631 RESID 14 (E): HA 3.953 3.953 4.161 -0.208 RESID 14 (E): CA 56.460 56.460 58.957 -2.497 RESID 14 (E): CB 26.623 26.623 29.359 -2.736 RESID 14 (E): H 7.980 7.980 7.938 0.042 RESID 15 (A): N 120.572 120.572 121.336 -0.764 RESID 15 (A): HA 4.170 4.170 4.135 0.035 RESID 15 (A): CA 52.750 52.750 54.835 -2.085 RESID 15 (A): CB 16.425 16.425 18.541 -2.116 RESID 15 (A): H 7.563 7.563 8.109 -0.546 RESID 16 (F): N 117.784 117.784 116.622 1.162 RESID 16 (F): HA 3.904 3.904 4.418 -0.514 RESID 16 (F): CA 59.540 59.540 60.295 -0.756 RESID 16 (F): CB 36.820 36.820 40.293 -3.473 RESID 16 (F): H 8.453 8.453 7.533 0.920 RESID 17 (S): N 110.774 110.774 115.252 -4.478 RESID 17 (S): HA 4.086 4.086 4.296 -0.210 RESID 17 (S): CA 58.560 58.560 61.090 -2.530 RESID 17 (S): CB 60.651 60.651 63.614 -2.963 RESID 17 (S): H 8.351 8.351 8.516 -0.165 RESID 18 (L): N 120.947 120.947 121.450 -0.503 RESID 18 (L): HA 3.614 3.614 4.082 -0.468 RESID 18 (L): CA 55.839 55.839 58.291 -2.452 RESID 18 (L): CB 39.111 39.111 42.554 -3.443 RESID 18 (L): H 7.278 7.278 8.438 -1.160 RESID 19 (F): N 114.458 114.458 113.875 0.583 RESID 19 (F): HA 3.904 3.904 4.571 -0.667 RESID 19 (F): CA 56.870 56.870 57.725 -0.855 RESID 19 (F): CB 33.841 33.841 41.291 -7.449 RESID 19 (F): H 7.304 7.304 7.670 -0.366 RESID 20 (D): N 122.233 122.233 121.607 0.626 RESID 20 (D): HA 4.874 4.874 4.532 0.342 RESID 20 (D): CA 50.454 50.454 54.000 -3.546 RESID 20 (D): CB 37.622 37.622 39.054 -1.432 RESID 20 (D): H 7.233 7.233 8.164 -0.931 RESID 21 (K): N 123.433 123.433 119.988 3.445 RESID 21 (K): HA 3.771 3.771 4.255 -0.484 RESID 21 (K): CA 56.025 56.025 57.273 -1.248 RESID 21 (K): CB 29.601 29.601 32.450 -2.849 RESID 21 (K): H 8.007 8.007 8.057 -0.050 RESID 22 (D): N 116.890 116.890 120.091 -3.201 RESID 22 (D): HA 4.400 4.400 4.525 -0.125 RESID 22 (D): CA 50.683 50.683 54.956 -4.273 RESID 22 (D): CB 37.049 37.049 41.105 -4.056 RESID 22 (D): H 8.641 8.641 8.272 0.369 RESID 23 (G): N 110.068 110.068 107.773 2.295 RESID 23 (G): CA 43.745 43.745 45.312 -1.567 RESID 23 (G): H 7.938 7.938 8.305 -0.367 RESID 24 (D): N 120.219 120.219 120.516 -0.297 RESID 24 (D): HA 4.367 4.367 4.679 -0.312 RESID 24 (D): CA 51.040 51.040 53.307 -2.267 RESID 24 (D): CB 37.438 37.438 40.927 -3.489 RESID 24 (D): H 8.723 8.723 8.266 0.457 RESID 25 (G): N 111.889 111.889 109.057 2.832 RESID 25 (G): CA 42.680 42.680 45.667 -2.987 RESID 25 (G): H 10.132 10.132 8.396 1.736 RESID 26 (T): N 109.844 109.844 116.180 -6.336 RESID 26 (T): HA 5.386 5.386 4.285 1.101 RESID 26 (T): CA 56.950 56.950 59.981 -3.031 RESID 26 (T): CB 70.234 70.234 72.238 -2.004 RESID 26 (T): H 7.507 7.507 7.782 -0.275 RESID 27 (I): N 110.289 110.289 117.269 -6.980 RESID 27 (I): HA 3.891 3.891 4.349 -0.458 RESID 27 (I): CA 58.360 58.360 60.815 -2.455 RESID 27 (I): CB 35.559 35.559 38.485 -2.926 RESID 27 (I): H 8.191 8.191 8.349 -0.158 RESID 28 (T): N 110.507 110.507 114.017 -3.510 RESID 28 (T): HA 4.895 4.895 4.320 0.575 RESID 28 (T): CA 57.787 57.787 61.606 -3.819 RESID 28 (T): CB 68.099 68.099 69.694 -1.595 RESID 28 (T): H 8.265 8.265 7.916 0.349 RESID 29 (T): N 112.331 112.331 113.999 -1.668 RESID 29 (T): HA 3.941 3.941 3.935 0.006 RESID 29 (T): CA 63.840 63.840 66.226 -2.386 RESID 29 (T): CB 65.807 65.807 68.645 -2.838 RESID 29 (T): H 8.225 8.225 8.524 -0.299 RESID 30 (K): N 118.985 118.985 119.510 -0.525 RESID 30 (K): HA 3.965 3.965 3.993 -0.028 RESID 30 (K): CA 55.839 55.839 58.841 -3.002 RESID 30 (K): CB 29.372 29.372 32.182 -2.810 RESID 30 (K): H 7.559 7.559 8.359 -0.800 RESID 31 (E): N 117.233 117.233 115.236 1.997 RESID 31 (E): HA 3.965 3.965 4.085 -0.120 RESID 31 (E): CA 57.140 57.140 56.754 0.386 RESID 31 (E): CB 26.393 26.393 30.014 -3.621 RESID 31 (E): H 7.431 7.431 7.693 -0.262 RESID 32 (L): N 120.701 120.701 122.732 -2.031 RESID 32 (L): HA 3.880 3.880 3.850 0.030 RESID 32 (L): CA 55.520 55.520 57.901 -2.381 RESID 32 (L): CB 39.226 39.226 41.587 -2.361 RESID 32 (L): H 7.270 7.270 7.860 -0.590 RESID 33 (G): N 105.217 105.217 104.753 0.464 RESID 33 (G): CA 45.642 45.642 47.617 -1.975 RESID 33 (G): H 8.737 8.737 7.939 0.798 RESID 34 (T): N 118.196 118.196 118.140 0.056 RESID 34 (T): HA 3.916 3.916 4.065 -0.149 RESID 34 (T): CA 63.859 63.859 65.897 -2.038 RESID 34 (T): CB 65.807 65.807 68.439 -2.632 RESID 34 (T): H 7.446 7.446 7.295 0.151 RESID 35 (V): N 122.546 122.546 121.277 1.269 RESID 35 (V): HA 3.373 3.373 3.896 -0.523 RESID 35 (V): CA 64.088 64.088 64.637 -0.549 RESID 35 (V): CB 28.799 28.799 30.435 -1.636 RESID 35 (V): H 7.889 7.889 7.395 0.494 RESID 36 (M): N 118.307 118.307 118.053 0.254 RESID 36 (M): HA 3.880 3.880 4.144 -0.264 RESID 36 (M): CA 56.870 56.870 59.045 -2.175 RESID 36 (M): CB 26.279 26.279 32.769 -6.490 RESID 36 (M): H 8.386 8.386 8.024 0.362 RESID 37 (R): N 119.233 119.233 118.343 0.890 RESID 37 (R): HA 3.904 3.904 4.323 -0.419 RESID 37 (R): CA 56.170 56.170 58.456 -2.286 RESID 37 (R): CB 27.310 27.310 30.132 -2.822 RESID 37 (R): H 8.451 8.451 8.217 0.234 RESID 38 (S): N 118.720 118.720 116.127 2.593 RESID 38 (S): HA 4.176 4.176 4.274 -0.097 RESID 38 (S): CA 59.250 59.250 61.554 -2.304 RESID 38 (S): CB 67.411 67.411 62.840 4.571 RESID 38 (S): H 8.040 8.040 8.363 -0.323 RESID 39 (L): N 120.896 120.896 119.235 1.661 RESID 39 (L): HA 4.460 4.460 4.439 0.021 RESID 39 (L): CA 51.330 51.330 54.955 -3.625 RESID 39 (L): CB 40.257 40.257 41.865 -1.608 RESID 39 (L): H 7.263 7.263 7.609 -0.346 RESID 40 (G): N 106.917 106.917 106.343 0.574 RESID 40 (G): CA 42.880 42.880 44.493 -1.613 RESID 40 (G): H 7.841 7.841 7.977 -0.136 RESID 41 (Q): N 117.171 117.171 120.262 -3.091 RESID 41 (Q): HA 4.243 4.243 4.291 -0.048 RESID 41 (Q): CA 52.631 52.631 55.879 -3.248 RESID 41 (Q): CB 30.747 30.747 29.543 1.204 RESID 41 (Q): H 7.687 7.687 7.727 -0.040 RESID 42 (N): N 116.423 116.423 120.329 -3.906 RESID 42 (N): HA 5.016 5.016 4.830 0.186 RESID 42 (N): CA 48.640 48.640 52.345 -3.705 RESID 42 (N): CB 36.591 36.591 39.304 -2.713 RESID 42 (N): H 8.601 8.601 8.461 0.140 RESID 44 (T): N 113.033 113.033 119.204 -6.171 RESID 44 (T): HA 4.279 4.279 4.566 -0.287 RESID 44 (T): CA 57.640 57.640 60.410 -2.770 RESID 44 (T): CB 68.328 68.328 71.963 -3.635 RESID 44 (T): H 8.711 8.711 7.919 0.792 RESID 45 (E): N 120.233 120.233 122.399 -2.166 RESID 45 (E): HA 3.892 3.892 4.197 -0.305 RESID 45 (E): CA 56.756 56.756 58.457 -1.701 RESID 45 (E): CB 26.393 26.393 29.512 -3.119 RESID 45 (E): H 8.781 8.781 8.881 -0.100 RESID 46 (A): N 120.833 120.833 123.035 -2.202 RESID 46 (A): HA 3.868 3.868 4.197 -0.329 RESID 46 (A): CA 52.310 52.310 54.657 -2.347 RESID 46 (A): CB 15.394 15.394 18.021 -2.627 RESID 46 (A): H 8.251 8.251 8.105 0.146 RESID 47 (E): N 118.672 118.672 117.352 1.320 RESID 47 (E): HA 3.965 3.965 4.155 -0.190 RESID 47 (E): CA 56.641 56.641 58.757 -2.116 RESID 47 (E): CB 26.623 26.623 29.386 -2.763 RESID 47 (E): H 7.668 7.668 8.514 -0.846 RESID 48 (L): N 119.645 119.645 118.818 0.827 RESID 48 (L): HA 3.892 3.892 4.131 -0.239 RESID 48 (L): CA 55.610 55.610 57.549 -1.939 RESID 48 (L): CB 39.340 39.340 41.365 -2.026 RESID 48 (L): H 8.244 8.244 7.749 0.495 RESID 49 (Q): N 117.446 117.446 117.353 0.093 RESID 49 (Q): HA 3.892 3.892 4.259 -0.367 RESID 49 (Q): CA 56.756 56.756 57.659 -0.903 RESID 49 (Q): CB 26.508 26.508 28.985 -2.477 RESID 49 (Q): H 7.980 7.980 7.790 0.190 RESID 50 (D): N 118.733 118.733 119.772 -1.039 RESID 50 (D): HA 4.267 4.267 4.595 -0.328 RESID 50 (D): CA 54.700 54.700 56.912 -2.212 RESID 50 (D): CB 37.622 37.622 41.443 -3.821 RESID 50 (D): H 7.761 7.761 7.577 0.184 RESID 51 (M): N 118.996 118.996 117.662 1.334 RESID 51 (M): HA 3.892 3.892 4.448 -0.556 RESID 51 (M): CA 56.560 56.560 56.438 0.122 RESID 51 (M): CB 29.601 29.601 32.489 -2.889 RESID 51 (M): H 7.900 7.900 8.477 -0.577 RESID 52 (I): N 118.833 118.833 120.001 -1.168 RESID 52 (I): HA 3.348 3.348 3.769 -0.421 RESID 52 (I): CA 62.484 62.484 63.445 -0.961 RESID 52 (I): CB 35.330 35.330 37.593 -2.263 RESID 52 (I): H 8.261 8.261 7.400 0.861 RESID 53 (N): N 117.296 117.296 114.691 2.605 RESID 53 (N): HA 4.243 4.243 4.493 -0.250 RESID 53 (N): CA 53.090 53.090 55.557 -2.467 RESID 53 (N): CB 35.330 35.330 38.870 -3.540 RESID 53 (N): H 8.186 8.186 7.626 0.560 RESID 54 (E): N 117.133 117.133 118.497 -1.364 RESID 54 (E): HA 3.965 3.965 4.241 -0.276 RESID 54 (E): CA 56.412 56.412 58.393 -1.981 RESID 54 (E): CB 26.508 26.508 30.483 -3.975 RESID 54 (E): H 7.501 7.501 7.650 -0.149 RESID 55 (V): N 112.928 112.928 119.041 -6.113 RESID 55 (V): HA 4.194 4.194 4.054 0.140 RESID 55 (V): CA 59.505 59.505 66.085 -6.580 RESID 55 (V): CB 30.174 30.174 32.690 -2.515 RESID 55 (V): H 7.575 7.575 8.406 -0.831 RESID 56 (D): N 121.771 121.771 119.716 2.055 RESID 56 (D): HA 4.388 4.388 4.587 -0.199 RESID 56 (D): CA 50.990 50.990 53.760 -2.770 RESID 56 (D): CB 36.820 36.820 39.382 -2.562 RESID 56 (D): H 8.401 8.401 7.988 0.413 RESID 57 (A): N 124.771 124.771 120.988 3.783 RESID 57 (A): HA 4.001 4.001 4.252 -0.251 RESID 57 (A): CA 52.402 52.402 53.682 -1.280 RESID 57 (A): CB 15.280 15.280 19.033 -3.753 RESID 57 (A): H 8.097 8.097 8.235 -0.138 RESID 58 (D): N 114.518 114.518 119.653 -5.135 RESID 58 (D): HA 4.400 4.400 4.563 -0.163 RESID 58 (D): CA 50.798 50.798 54.406 -3.608 RESID 58 (D): CB 36.934 36.934 41.332 -4.398 RESID 58 (D): H 8.376 8.376 8.064 0.312 RESID 59 (G): N 108.798 108.798 107.256 1.542 RESID 59 (G): CA 44.490 44.490 45.309 -0.819 RESID 59 (G): H 7.827 7.827 8.600 -0.773 RESID 60 (N): N 119.696 119.696 118.832 0.864 RESID 60 (N): HA 4.688 4.688 4.787 -0.099 RESID 60 (N): CA 51.943 51.943 53.053 -1.110 RESID 60 (N): CB 38.424 38.424 39.710 -1.286 RESID 60 (N): H 9.253 9.253 8.338 0.915 RESID 61 (G): N 110.108 110.108 109.164 0.944 RESID 61 (G): CA 42.870 42.870 45.901 -3.031 RESID 61 (G): H 10.004 10.004 8.260 1.744 RESID 62 (T): N 110.533 110.533 112.401 -1.868 RESID 62 (T): HA 4.629 4.629 4.494 0.135 RESID 62 (T): CA 59.162 59.162 61.323 -2.161 RESID 62 (T): CB 67.526 67.526 71.868 -4.342 RESID 62 (T): H 7.481 7.481 7.472 0.009 RESID 63 (I): N 118.533 118.533 122.637 -4.104 RESID 63 (I): HA 3.783 3.783 3.842 -0.059 RESID 63 (I): CA 60.537 60.537 58.062 2.475 RESID 63 (I): CB 36.018 36.018 37.102 -1.084 RESID 63 (I): H 8.820 8.820 8.295 0.525 RESID 64 (D): N 122.928 122.928 124.795 -1.867 RESID 64 (D): HA 4.327 4.327 4.661 -0.334 RESID 64 (D): CA 51.027 51.027 56.921 -5.894 RESID 64 (D): CB 37.278 37.278 41.819 -4.541 RESID 64 (D): H 8.380 8.380 8.570 -0.190 RESID 65 (F): N 118.559 118.559 119.418 -0.859 RESID 65 (F): HA 3.880 3.880 4.985 -1.105 RESID 65 (F): CA 56.870 56.870 60.839 -3.969 RESID 65 (F): CB 33.497 33.497 36.385 -2.888 RESID 65 (F): H 8.559 8.559 8.775 -0.216 RESID 67 (E): N 117.546 117.546 115.827 1.719 RESID 67 (E): HA 3.904 3.904 4.219 -0.315 RESID 67 (E): CA 56.870 56.870 57.976 -1.106 RESID 67 (E): CB 26.623 26.623 29.825 -3.202 RESID 67 (E): H 7.995 7.995 8.337 -0.342 RESID 68 (F): N 122.032 122.032 118.934 3.098 RESID 68 (F): HA 3.904 3.904 4.417 -0.513 RESID 68 (F): CA 59.047 59.047 60.996 -1.949 RESID 68 (F): CB 36.934 36.934 39.288 -2.354 RESID 68 (F): H 8.377 8.377 7.660 0.717 RESID 69 (L): N 118.488 118.488 120.272 -1.784 RESID 69 (L): HA 3.179 3.179 4.128 -0.949 RESID 69 (L): CA 55.158 55.158 57.507 -2.349 RESID 69 (L): CB 38.195 38.195 41.525 -3.330 RESID 69 (L): H 8.393 8.393 7.742 0.651 RESID 70 (T): N 115.208 115.208 114.752 0.456 RESID 70 (T): HA 3.638 3.638 3.890 -0.252 RESID 70 (T): CA 63.630 63.630 66.465 -2.835 RESID 70 (T): CB 65.578 65.578 68.261 -2.683 RESID 70 (T): H 7.658 7.658 8.274 -0.616 RESID 71 (M): N 121.221 121.221 119.273 1.948 RESID 71 (M): HA 3.892 3.892 4.355 -0.463 RESID 71 (M): CA 56.303 56.303 57.313 -1.010 RESID 71 (M): CB 29.831 29.831 31.915 -2.084 RESID 71 (M): H 7.653 7.653 7.616 0.037 RESID 72 (M): N 117.459 117.459 117.185 0.274 RESID 72 (M): HA 3.892 3.892 4.447 -0.555 RESID 72 (M): CA 53.777 53.777 57.686 -3.909 RESID 72 (M): CB 29.029 29.029 32.681 -3.652 RESID 72 (M): H 7.956 7.956 7.613 0.343 RESID 73 (A): N 120.856 120.856 121.579 -0.723 RESID 73 (A): HA 3.868 3.868 4.170 -0.302 RESID 73 (A): CA 52.402 52.402 54.482 -2.080 RESID 73 (A): CB 15.280 15.280 19.197 -3.917 RESID 73 (A): H 8.230 8.230 8.144 0.086 RESID 74 (R): N 116.530 116.530 115.999 0.531 RESID 74 (R): HA 3.892 3.892 4.209 -0.317 RESID 74 (R): CA 56.297 56.297 58.450 -2.154 RESID 74 (R): CB 27.997 27.997 29.824 -1.827 RESID 74 (R): H 7.409 7.409 8.053 -0.644 RESID 75 (K): N 118.008 118.008 119.511 -1.503 RESID 75 (K): HA 3.965 3.965 4.182 -0.217 RESID 75 (K): CA 55.495 55.495 58.699 -3.204 RESID 75 (K): CB 26.279 26.279 32.571 -6.292 RESID 75 (K): H 7.657 7.657 7.653 0.004 RESID 76 (M): N 117.646 117.646 113.355 4.291 RESID 76 (M): HA 4.146 4.146 4.753 -0.607 RESID 76 (M): CA 53.947 53.947 57.141 -3.194 RESID 76 (M): CB 29.487 29.487 34.764 -5.277 RESID 76 (M): H 7.883 7.883 7.491 0.392 RESID 77 (K): N 120.334 120.334 120.228 0.106 RESID 77 (K): HA 3.941 3.941 4.074 -0.133 RESID 77 (K): CA 56.526 56.526 59.545 -3.019 RESID 77 (K): CB 27.425 27.425 32.678 -5.253 RESID 77 (K): H 7.658 7.658 8.296 -0.638 RESID 78 (D): N 121.733 121.733 115.556 6.177 RESID 78 (D): HA 4.194 4.194 4.795 -0.601 RESID 78 (D): CA 52.516 52.516 55.049 -2.533 RESID 78 (D): CB 40.028 40.028 42.451 -2.423 RESID 78 (D): H 8.212 8.212 7.936 0.276 RESID 79 (T): N 114.651 114.651 117.146 -2.495 RESID 79 (T): HA 4.170 4.170 4.360 -0.190 RESID 79 (T): CA 59.391 59.391 62.392 -3.001 RESID 79 (T): CB 67.067 67.067 68.773 -1.706 RESID 79 (T): H 8.048 8.048 7.842 0.206 RESID 80 (D): N 122.484 122.484 128.244 -5.760 RESID 80 (D): HA 4.363 4.363 4.379 -0.016 RESID 80 (D): CA 50.850 50.850 55.157 -4.307 RESID 80 (D): CB 36.705 36.705 40.824 -4.119 RESID 80 (D): H 8.432 8.432 8.355 0.077 RESID 81 (S): N 117.135 117.135 116.668 0.467 RESID 81 (S): HA 4.267 4.267 4.634 -0.367 RESID 81 (S): CA 56.870 56.870 59.939 -3.069 RESID 81 (S): CB 60.884 60.884 64.054 -3.170 RESID 81 (S): H 8.403 8.403 8.702 -0.299 RESID 82 (E): N 121.723 121.723 121.716 0.007 RESID 82 (E): HA 3.883 3.883 4.316 -0.433 RESID 82 (E): CA 56.707 56.707 58.733 -2.026 RESID 82 (E): CB 29.831 29.831 29.387 0.444 RESID 82 (E): H 8.443 8.443 8.318 0.125 RESID 83 (E): N 119.259 119.259 118.408 0.851 RESID 83 (E): HA 3.883 3.883 4.131 -0.248 RESID 83 (E): CA 56.606 56.606 58.901 -2.295 RESID 83 (E): CB 29.364 29.364 29.097 0.267 RESID 83 (E): H 8.118 8.118 8.745 -0.627 RESID 84 (E): N 118.060 118.060 117.989 0.071 RESID 84 (E): HA 3.871 3.871 4.175 -0.304 RESID 84 (E): CA 56.606 56.606 58.768 -2.162 RESID 84 (E): CB 25.817 25.817 29.492 -3.675 RESID 84 (E): H 8.212 8.212 8.147 0.065 RESID 85 (I): N 120.736 120.736 118.373 2.363 RESID 85 (I): HA 3.678 3.678 4.128 -0.450 RESID 85 (I): CA 62.484 62.484 63.971 -1.487 RESID 85 (I): CB 35.445 35.445 38.532 -3.087 RESID 85 (I): H 7.964 7.964 7.526 0.438 RESID 86 (R): N 121.452 121.452 120.039 1.413 RESID 86 (R): HA 3.989 3.989 4.504 -0.515 RESID 86 (R): CA 56.985 56.985 58.676 -1.692 RESID 86 (R): CB 26.856 26.856 29.620 -2.764 RESID 86 (R): H 8.351 8.351 7.866 0.485 RESID 87 (E): N 118.288 118.288 119.890 -1.602 RESID 87 (E): HA 3.861 3.861 4.301 -0.440 RESID 87 (E): CA 56.606 56.606 58.798 -2.192 RESID 87 (E): CB 25.817 25.817 29.101 -3.284 RESID 87 (E): H 8.238 8.238 8.091 0.147 RESID 88 (A): N 120.408 120.408 121.867 -1.459 RESID 88 (A): HA 4.013 4.013 4.137 -0.124 RESID 88 (A): CA 52.263 52.263 54.667 -2.404 RESID 88 (A): CB 15.080 15.080 18.238 -3.158 RESID 88 (A): H 7.960 7.960 8.538 -0.578 RESID 89 (F): N 118.123 118.123 116.900 1.223 RESID 89 (F): HA 3.058 3.058 4.257 -1.199 RESID 89 (F): CA 59.703 59.703 59.201 0.502 RESID 89 (F): CB 36.774 36.774 39.274 -2.500 RESID 89 (F): H 8.498 8.498 7.563 0.935 RESID 90 (R): N 116.002 116.002 118.421 -2.419 RESID 90 (R): HA 3.892 3.892 3.712 0.180 RESID 90 (R): CA 56.168 56.168 57.225 -1.057 RESID 90 (R): CB 27.654 27.654 30.036 -2.382 RESID 90 (R): H 7.860 7.860 7.379 0.481 RESID 91 (V): N 118.008 118.008 117.517 0.491 RESID 91 (V): HA 3.243 3.243 3.830 -0.587 RESID 91 (V): CA 63.357 63.357 64.092 -0.735 RESID 91 (V): CB 28.444 28.444 32.470 -4.026 RESID 91 (V): H 7.300 7.300 7.739 -0.440 RESID 92 (F): N 113.024 113.024 115.380 -2.356 RESID 92 (F): HA 3.967 3.967 4.328 -0.361 RESID 92 (F): CA 57.558 57.558 59.510 -1.952 RESID 92 (F): CB 38.838 38.838 41.002 -2.164 RESID 92 (F): H 6.805 6.805 7.914 -1.109 RESID 93 (D): N 116.393 116.393 120.031 -3.638 RESID 93 (D): HA 4.496 4.496 4.642 -0.146 RESID 93 (D): CA 49.525 49.525 55.103 -5.578 RESID 93 (D): CB 35.788 35.788 40.467 -4.678 RESID 93 (D): H 8.018 8.018 7.610 0.408 RESID 94 (K): N 125.158 125.158 125.063 0.095 RESID 94 (K): HA 3.892 3.892 4.155 -0.263 RESID 94 (K): CA 56.183 56.183 57.794 -1.611 RESID 94 (K): CB 29.945 29.945 32.971 -3.026 RESID 94 (K): H 7.721 7.721 8.676 -0.955 RESID 95 (D): N 113.893 113.893 118.496 -4.603 RESID 95 (D): HA 4.415 4.415 4.479 -0.064 RESID 95 (D): CA 50.683 50.683 54.754 -4.071 RESID 95 (D): CB 36.774 36.774 40.954 -4.180 RESID 95 (D): H 8.156 8.156 8.260 -0.104 RESID 96 (G): N 108.799 108.799 107.235 1.564 RESID 96 (G): CA 44.344 44.344 46.247 -1.903 RESID 96 (G): H 7.717 7.717 8.518 -0.801 RESID 97 (N): N 119.381 119.381 118.383 0.998 RESID 97 (N): HA 4.500 4.500 4.816 -0.316 RESID 97 (N): CA 49.916 49.916 52.992 -3.076 RESID 97 (N): CB 35.183 35.183 39.166 -3.983 RESID 97 (N): H 8.312 8.312 8.310 0.002 RESID 98 (G): N 112.330 112.330 107.672 4.658 RESID 98 (G): CA 42.434 42.434 45.570 -3.136 RESID 98 (G): H 10.555 10.555 8.043 2.512 RESID 99 (Y): N 116.075 116.075 120.030 -3.955 RESID 99 (Y): HA 4.871 4.871 4.749 0.122 RESID 99 (Y): CA 53.582 53.582 56.051 -2.469 RESID 99 (Y): CB 39.981 39.981 39.002 0.979 RESID 99 (Y): H 7.650 7.650 7.677 -0.027 RESID 100 (I): N 126.834 126.834 127.923 -1.089 RESID 100 (I): HA 4.493 4.493 4.384 0.109 RESID 100 (I): CA 58.616 58.616 61.281 -2.665 RESID 100 (I): CB 35.903 35.903 36.390 -0.487 RESID 100 (I): H 10.037 10.037 8.725 1.312 RESID 101 (S): N 123.486 123.486 123.135 0.351 RESID 101 (S): HA 4.738 4.738 4.423 0.315 RESID 101 (S): CA 52.897 52.897 59.002 -6.105 RESID 101 (S): CB 64.134 64.134 63.763 0.371 RESID 101 (S): H 8.904 8.904 9.001 -0.097 RESID 102 (A): N 122.796 122.796 124.345 -1.549 RESID 102 (A): HA 3.747 3.747 4.085 -0.338 RESID 102 (A): CA 53.093 53.093 54.864 -1.771 RESID 102 (A): CB 15.114 15.114 18.474 -3.360 RESID 102 (A): H 9.246 9.246 8.848 0.398 RESID 103 (A): N 118.362 118.362 119.655 -1.293 RESID 103 (A): HA 3.861 3.861 4.220 -0.359 RESID 103 (A): CA 52.409 52.409 54.057 -1.648 RESID 103 (A): CB 15.456 15.456 19.028 -3.572 RESID 103 (A): H 8.214 8.214 8.439 -0.225 RESID 104 (E): N 120.187 120.187 120.097 0.090 RESID 104 (E): HA 3.904 3.904 4.147 -0.243 RESID 104 (E): CA 56.563 56.563 59.013 -2.450 RESID 104 (E): CB 26.400 26.400 29.934 -3.534 RESID 104 (E): H 7.864 7.864 7.865 -0.001 RESID 105 (L): N 121.050 121.050 119.911 1.139 RESID 105 (L): HA 3.892 3.892 4.410 -0.518 RESID 105 (L): CA 55.732 55.732 58.331 -2.599 RESID 105 (L): CB 39.340 39.340 41.736 -2.396 RESID 105 (L): H 8.341 8.341 8.299 0.042 RESID 106 (R): N 118.494 118.494 120.381 -1.887 RESID 106 (R): HA 3.904 3.904 4.095 -0.191 RESID 106 (R): CA 55.724 55.724 58.674 -2.950 RESID 106 (R): CB 29.945 29.945 29.401 0.544 RESID 106 (R): H 8.852 8.852 7.846 1.006 RESID 107 (H): N 118.921 118.921 119.369 -0.448 RESID 107 (H): HA 3.876 3.876 4.461 -0.585 RESID 107 (H): CA 56.807 56.807 59.292 -2.485 RESID 107 (H): CB 27.198 27.198 30.110 -2.912 RESID 107 (H): H 8.045 8.045 8.529 -0.484 RESID 108 (V): N 118.991 118.991 120.773 -1.782 RESID 108 (V): HA 3.385 3.385 3.519 -0.134 RESID 108 (V): CA 64.285 64.285 66.142 -1.857 RESID 108 (V): CB 28.908 28.908 31.130 -2.222 RESID 108 (V): H 7.766 7.766 8.474 -0.708 RESID 109 (M): N 115.789 115.789 119.208 -3.419 RESID 109 (M): HA 4.139 4.139 3.949 0.190 RESID 109 (M): CA 54.461 54.461 59.925 -5.464 RESID 109 (M): CB 29.706 29.706 32.416 -2.710 RESID 109 (M): H 8.333 8.333 8.467 -0.134 RESID 110 (T): N 116.700 116.700 113.008 3.692 RESID 110 (T): HA 3.935 3.935 4.100 -0.165 RESID 110 (T): CA 63.845 63.845 64.931 -1.086 RESID 110 (T): CB 66.072 66.072 68.320 -2.248 RESID 110 (T): H 8.603 8.603 8.249 0.354 RESID 111 (N): N 123.354 123.354 119.201 4.153 RESID 111 (N): HA 4.242 4.242 4.514 -0.272 RESID 111 (N): CA 53.093 53.093 55.303 -2.210 RESID 111 (N): CB 35.292 35.292 38.750 -3.458 RESID 111 (N): H 7.991 7.991 7.362 0.629 RESID 112 (L): N 118.291 118.291 117.321 0.970 RESID 112 (L): HA 4.182 4.182 4.175 0.007 RESID 112 (L): CA 52.653 52.653 56.191 -3.538 RESID 112 (L): CB 39.738 39.738 42.735 -2.997 RESID 112 (L): H 7.754 7.754 7.865 -0.111 RESID 113 (G): N 106.894 106.894 104.220 2.674 RESID 113 (G): CA 42.536 42.536 44.418 -1.882 RESID 113 (G): H 7.778 7.778 8.076 -0.298 RESID 114 (E): N 119.776 119.776 121.635 -1.859 RESID 114 (E): HA 4.267 4.267 4.505 -0.238 RESID 114 (E): CA 52.067 52.067 55.277 -3.210 RESID 114 (E): CB 26.616 26.616 32.289 -5.673 RESID 114 (E): H 7.957 7.957 8.464 -0.507 RESID 115 (K): N 124.429 124.429 121.157 3.272 RESID 115 (K): HA 4.255 4.255 4.490 -0.235 RESID 115 (K): CA 52.848 52.848 55.450 -2.602 RESID 115 (K): CB 30.518 30.518 33.583 -3.065 RESID 115 (K): H 8.591 8.591 8.413 0.178 RESID 116 (L): N 124.724 124.724 124.900 -0.176 RESID 116 (L): HA 4.690 4.690 4.888 -0.198 RESID 116 (L): CA 51.089 51.089 53.765 -2.676 RESID 116 (L): CB 42.588 42.588 44.193 -1.605 RESID 116 (L): H 8.066 8.066 8.429 -0.363 RESID 117 (T): N 113.912 113.912 118.096 -4.184 RESID 117 (T): HA 4.302 4.302 4.382 -0.080 RESID 117 (T): CA 57.834 57.834 61.195 -3.361 RESID 117 (T): CB 68.580 68.580 71.081 -2.501 RESID 117 (T): H 9.165 9.165 8.954 0.211 RESID 118 (D): N 120.787 120.787 119.823 0.964 RESID 118 (D): HA 4.061 4.061 4.453 -0.392 RESID 118 (D): CA 55.243 55.243 57.678 -2.436 RESID 118 (D): CB 37.002 37.002 40.945 -3.943 RESID 118 (D): H 8.860 8.860 8.751 0.109 RESID 119 (E): N 119.091 119.091 117.345 1.746 RESID 119 (E): HA 3.892 3.892 4.273 -0.381 RESID 119 (E): CA 57.149 57.149 57.538 -0.389 RESID 119 (E): CB 25.931 25.931 29.320 -3.389 RESID 119 (E): H 8.618 8.618 8.666 -0.048 RESID 120 (E): N 120.037 120.037 117.863 2.174 RESID 120 (E): HA 3.880 3.880 4.256 -0.376 RESID 120 (E): CA 56.319 56.319 57.877 -1.558 RESID 120 (E): CB 25.830 25.830 29.961 -4.131 RESID 120 (E): H 7.659 7.659 8.437 -0.778 RESID 121 (V): N 122.512 122.512 114.483 8.029 RESID 121 (V): HA 3.385 3.385 3.991 -0.606 RESID 121 (V): CA 64.090 64.090 63.954 0.136 RESID 121 (V): CB 28.680 28.680 31.652 -2.972 RESID 121 (V): H 7.887 7.887 7.289 0.598 RESID 122 (D): N 119.993 119.993 119.276 0.717 RESID 122 (D): HA 4.157 4.157 4.416 -0.259 RESID 122 (D): CA 54.901 54.901 56.462 -1.561 RESID 122 (D): CB 37.572 37.572 39.400 -1.828 RESID 122 (D): H 7.973 7.973 8.340 -0.367 RESID 123 (E): N 119.521 119.521 113.504 6.017 RESID 123 (E): HA 3.880 3.880 4.428 -0.548 RESID 123 (E): CA 56.612 56.612 56.881 -0.269 RESID 123 (E): CB 26.172 26.172 30.831 -4.659 RESID 123 (E): H 7.903 7.903 8.122 -0.219 RESID 124 (M): N 118.961 118.961 119.132 -0.171 RESID 124 (M): HA 3.892 3.892 4.313 -0.421 RESID 124 (M): CA 56.905 56.905 57.852 -0.947 RESID 124 (M): CB 29.250 29.250 32.745 -3.495 RESID 124 (M): H 7.496 7.496 7.798 -0.302 RESID 125 (I): N 117.801 117.801 118.422 -0.621 RESID 125 (I): HA 3.409 3.409 3.913 -0.504 RESID 125 (I): CA 60.131 60.131 64.133 -4.002 RESID 125 (I): CB 33.240 33.240 38.243 -5.003 RESID 125 (I): H 7.762 7.762 7.906 -0.144 RESID 126 (R): N 117.729 117.729 118.079 -0.350 RESID 126 (R): HA 3.883 3.883 3.982 -0.099 RESID 126 (R): CA 56.673 56.673 59.283 -2.611 RESID 126 (R): CB 29.478 29.478 30.025 -0.547 RESID 126 (R): H 8.055 8.055 8.650 -0.595 RESID 127 (E): N 117.539 117.539 117.267 0.272 RESID 127 (E): HA 3.861 3.861 4.134 -0.273 RESID 127 (E): CA 56.319 56.319 58.392 -2.073 RESID 127 (E): CB 26.286 26.286 29.237 -2.951 RESID 127 (E): H 7.700 7.700 7.685 0.015 RESID 128 (A): N 116.677 116.677 119.990 -3.313 RESID 128 (A): HA 4.500 4.500 4.409 0.091 RESID 128 (A): CA 48.205 48.205 51.786 -3.581 RESID 128 (A): CB 19.633 19.633 20.704 -1.071 RESID 128 (A): H 7.223 7.223 7.620 -0.397 RESID 129 (D): N 118.030 118.030 119.268 -1.238 RESID 129 (D): HA 4.460 4.460 4.883 -0.423 RESID 129 (D): CA 51.485 51.485 56.197 -4.712 RESID 129 (D): CB 38.195 38.195 41.237 -3.042 RESID 129 (D): H 7.895 7.895 8.399 -0.504 RESID 130 (I): N 127.693 127.693 126.865 0.828 RESID 130 (I): HA 3.797 3.797 4.034 -0.237 RESID 130 (I): CA 60.522 60.522 63.676 -3.154 RESID 130 (I): CB 36.090 36.090 38.630 -2.540 RESID 130 (I): H 8.148 8.148 9.033 -0.885 RESID 131 (D): N 116.409 116.409 117.793 -1.384 RESID 131 (D): HA 4.376 4.376 4.653 -0.277 RESID 131 (D): CA 51.187 51.187 54.789 -3.602 RESID 131 (D): CB 37.468 37.468 42.333 -4.865 RESID 131 (D): H 8.288 8.288 8.205 0.083 RESID 132 (G): N 108.363 108.363 108.933 -0.570 RESID 132 (G): CA 44.638 44.638 45.342 -0.704 RESID 132 (G): H 7.630 7.630 7.759 -0.129 RESID 133 (D): N 120.183 120.183 120.070 0.113 RESID 133 (D): HA 4.329 4.329 4.547 -0.218 RESID 133 (D): CA 50.942 50.942 55.309 -4.367 RESID 133 (D): CB 37.458 37.458 41.744 -4.286 RESID 133 (D): H 8.298 8.298 8.549 -0.251 RESID 134 (G): N 112.149 112.149 108.578 3.571 RESID 134 (G): CA 43.122 43.122 44.995 -1.873 RESID 134 (G): H 10.079 10.079 8.017 2.062 RESID 135 (Q): N 115.069 115.069 117.809 -2.740 RESID 135 (Q): HA 4.844 4.844 4.569 0.275 RESID 135 (Q): CA 50.454 50.454 54.731 -4.277 RESID 135 (Q): CB 30.614 30.614 32.091 -1.477 RESID 135 (Q): H 7.922 7.922 7.729 0.193 RESID 136 (V): N 125.107 125.107 125.946 -0.839 RESID 136 (V): HA 5.096 5.096 4.775 0.321 RESID 136 (V): CA 58.713 58.713 61.711 -2.998 RESID 136 (V): CB 31.416 31.416 32.043 -0.627 RESID 136 (V): H 9.046 9.046 8.524 0.522 RESID 137 (N): N 128.858 128.858 125.770 3.088 RESID 137 (N): HA 5.226 5.226 4.905 0.321 RESID 137 (N): CA 48.352 48.352 52.534 -4.182 RESID 137 (N): CB 35.640 35.640 40.156 -4.516 RESID 137 (N): H 9.458 9.458 9.066 0.392 RESID 138 (Y): N 118.481 118.481 121.097 -2.616 RESID 138 (Y): HA 3.603 3.603 4.283 -0.680 RESID 138 (Y): CA 59.669 59.669 63.355 -3.686 RESID 138 (Y): CB 37.572 37.572 38.380 -0.808 RESID 138 (Y): H 8.235 8.235 8.978 -0.743 RESID 139 (E): N 118.474 118.474 118.667 -0.193 RESID 139 (E): HA 3.868 3.868 4.120 -0.252 RESID 139 (E): CA 57.540 57.540 59.557 -2.017 RESID 139 (E): CB 26.274 26.274 28.971 -2.696 RESID 139 (E): H 8.067 8.067 9.041 -0.974 RESID 140 (E): N 119.279 119.279 118.461 0.818 RESID 140 (E): HA 3.880 3.880 4.282 -0.402 RESID 140 (E): CA 56.025 56.025 58.384 -2.359 RESID 140 (E): CB 26.274 26.274 29.807 -3.533 RESID 140 (E): H 8.742 8.742 8.514 0.228 RESID 141 (F): N 124.141 124.141 119.677 4.464 RESID 141 (F): HA 3.602 3.602 4.235 -0.633 RESID 141 (F): CA 59.447 59.447 60.409 -0.962 RESID 141 (F): CB 37.686 37.686 39.544 -1.857 RESID 141 (F): H 8.593 8.593 7.698 0.895 RESID 142 (V): N 118.383 118.383 117.107 1.276 RESID 142 (V): HA 2.986 2.986 3.883 -0.897 RESID 142 (V): CA 64.432 64.432 65.172 -0.740 RESID 142 (V): CB 28.908 28.908 31.895 -2.987 RESID 142 (V): H 8.776 8.776 8.424 0.352 RESID 143 (Q): N 119.891 119.891 119.651 0.240 RESID 143 (Q): HA 3.671 3.671 4.109 -0.438 RESID 143 (Q): CA 56.514 56.514 58.321 -1.807 RESID 143 (Q): CB 25.246 25.246 27.693 -2.447 RESID 143 (Q): H 7.787 7.787 7.901 -0.114 RESID 144 (M): N 118.429 118.429 120.246 -1.817 RESID 144 (M): HA 3.892 3.892 4.240 -0.348 RESID 144 (M): CA 55.683 55.683 57.451 -1.768 RESID 144 (M): CB 28.110 28.110 31.754 -3.644 RESID 144 (M): H 7.450 7.450 7.833 -0.383 RESID 145 (M): N 114.145 114.145 116.960 -2.815 RESID 145 (M): HA 3.905 3.905 4.574 -0.669 RESID 145 (M): CA 53.630 53.630 57.099 -3.469 RESID 145 (M): CB 29.592 29.592 32.417 -2.825 RESID 145 (M): H 7.724 7.724 8.037 -0.313 RESID 146 (T): N 108.482 108.482 113.305 -4.823 RESID 146 (T): HA 4.170 4.170 4.436 -0.266 RESID 146 (T): CA 59.251 59.251 62.352 -3.102 RESID 146 (T): CB 67.896 67.896 70.083 -2.187 RESID 146 (T): H 7.700 7.700 7.483 0.217 RESID 147 (A): N 126.469 126.469 125.113 1.356 RESID 147 (A): HA 4.095 4.095 4.095 0.000 RESID 147 (A): CA 50.307 50.307 53.675 -3.368 RESID 147 (A): CB 16.336 16.336 19.150 -2.814 RESID 147 (A): H 7.291 7.291 8.789 -1.498 N HA C CA CB H RESID 4 (L): 1.093 -0.439 ----- -2.565 -2.248 -1.046 RESID 5 (T): -0.705 -0.238 ----- -0.579 -2.656 0.650 RESID 6 (E): -0.696 -0.084 ----- -2.730 -2.766 0.177 RESID 7 (E): 0.597 -0.096 ----- -2.652 -2.412 -0.201 RESID 8 (Q): 2.303 -0.039 ----- -0.939 -1.614 0.134 RESID 9 (I): -1.462 -0.321 ----- -1.695 -2.327 0.703 RESID 10 (A): -0.133 -0.043 ----- -2.317 -4.023 -0.399 RESID 11 (E): 5.489 -0.913 ----- -0.242 -4.142 -0.182 RESID 12 (F): -0.523 0.435 ----- -5.337 -4.495 0.643 RESID 13 (K): 1.683 -0.076 ----- -1.992 -1.769 1.151 RESID 14 (E): -0.631 -0.208 ----- -2.497 -2.736 0.042 RESID 15 (A): -0.764 0.035 ----- -2.085 -2.116 -0.546 RESID 16 (F): 1.162 -0.514 ----- -0.756 -3.473 0.920 RESID 17 (S): -4.478 -0.210 ----- -2.530 -2.963 -0.165 RESID 18 (L): -0.503 -0.468 ----- -2.452 -3.443 -1.160 RESID 19 (F): 0.583 -0.667 ----- -0.855 -7.449 -0.366 RESID 20 (D): 0.626 0.342 ----- -3.546 -1.432 -0.931 RESID 21 (K): 3.445 -0.484 ----- -1.248 -2.849 -0.050 RESID 22 (D): -3.201 -0.125 ----- -4.273 -4.056 0.369 RESID 23 (G): 2.295 ----- ----- -1.567 ----- -0.367 RESID 24 (D): -0.297 -0.312 ----- -2.267 -3.489 0.457 RESID 25 (G): 2.832 ----- ----- -2.987 ----- 1.736 RESID 26 (T): -6.336 1.101 ----- -3.031 -2.004 -0.275 RESID 27 (I): -6.980 -0.458 ----- -2.455 -2.926 -0.158 RESID 28 (T): -3.510 0.575 ----- -3.819 -1.595 0.349 RESID 29 (T): -1.668 0.006 ----- -2.386 -2.838 -0.299 RESID 30 (K): -0.525 -0.028 ----- -3.002 -2.810 -0.800 RESID 31 (E): 1.997 -0.120 ----- 0.386 -3.621 -0.262 RESID 32 (L): -2.031 0.030 ----- -2.381 -2.361 -0.590 RESID 33 (G): 0.464 ----- ----- -1.975 ----- 0.798 RESID 34 (T): 0.056 -0.149 ----- -2.038 -2.632 0.151 RESID 35 (V): 1.269 -0.523 ----- -0.549 -1.636 0.494 RESID 36 (M): 0.254 -0.264 ----- -2.175 -6.490 0.362 RESID 37 (R): 0.890 -0.419 ----- -2.286 -2.822 0.234 RESID 38 (S): 2.593 -0.097 ----- -2.304 4.571 -0.323 RESID 39 (L): 1.661 0.021 ----- -3.625 -1.608 -0.346 RESID 40 (G): 0.574 ----- ----- -1.613 ----- -0.136 RESID 41 (Q): -3.091 -0.048 ----- -3.248 1.204 -0.040 RESID 42 (N): -3.906 0.186 ----- -3.705 -2.713 0.140 RESID 44 (T): -6.171 -0.287 ----- -2.770 -3.635 0.792 RESID 45 (E): -2.166 -0.305 ----- -1.701 -3.119 -0.100 RESID 46 (A): -2.202 -0.329 ----- -2.347 -2.627 0.146 RESID 47 (E): 1.320 -0.190 ----- -2.116 -2.763 -0.846 RESID 48 (L): 0.827 -0.239 ----- -1.939 -2.026 0.495 RESID 49 (Q): 0.093 -0.367 ----- -0.903 -2.477 0.190 RESID 50 (D): -1.039 -0.328 ----- -2.212 -3.821 0.184 RESID 51 (M): 1.334 -0.556 ----- 0.122 -2.889 -0.577 RESID 52 (I): -1.168 -0.421 ----- -0.961 -2.263 0.861 RESID 53 (N): 2.605 -0.250 ----- -2.467 -3.540 0.560 RESID 54 (E): -1.364 -0.276 ----- -1.981 -3.975 -0.149 RESID 55 (V): -6.113 0.140 ----- -6.580 -2.515 -0.831 RESID 56 (D): 2.055 -0.199 ----- -2.770 -2.562 0.413 RESID 57 (A): 3.783 -0.251 ----- -1.280 -3.753 -0.138 RESID 58 (D): -5.135 -0.163 ----- -3.608 -4.398 0.312 RESID 59 (G): 1.542 ----- ----- -0.819 ----- -0.773 RESID 60 (N): 0.864 -0.099 ----- -1.110 -1.286 0.915 RESID 61 (G): 0.944 ----- ----- -3.031 ----- 1.744 RESID 62 (T): -1.868 0.135 ----- -2.161 -4.342 0.009 RESID 63 (I): -4.104 -0.059 ----- 2.475 -1.084 0.525 RESID 64 (D): -1.867 -0.334 ----- -5.894 -4.541 -0.190 RESID 65 (F): -0.859 -1.105 ----- -3.969 -2.888 -0.216 RESID 67 (E): 1.719 -0.315 ----- -1.106 -3.202 -0.342 RESID 68 (F): 3.098 -0.513 ----- -1.949 -2.354 0.717 RESID 69 (L): -1.784 -0.949 ----- -2.349 -3.330 0.651 RESID 70 (T): 0.456 -0.252 ----- -2.835 -2.683 -0.616 RESID 71 (M): 1.948 -0.463 ----- -1.010 -2.084 0.037 RESID 72 (M): 0.274 -0.555 ----- -3.909 -3.652 0.343 RESID 73 (A): -0.723 -0.302 ----- -2.080 -3.917 0.086 RESID 74 (R): 0.531 -0.317 ----- -2.154 -1.827 -0.644 RESID 75 (K): -1.503 -0.217 ----- -3.204 -6.292 0.004 RESID 76 (M): 4.291 -0.607 ----- -3.194 -5.277 0.392 RESID 77 (K): 0.106 -0.133 ----- -3.019 -5.253 -0.638 RESID 78 (D): 6.177 -0.601 ----- -2.533 -2.423 0.276 RESID 79 (T): -2.495 -0.190 ----- -3.001 -1.706 0.206 RESID 80 (D): -5.760 -0.016 ----- -4.307 -4.119 0.077 RESID 81 (S): 0.467 -0.367 ----- -3.069 -3.170 -0.299 RESID 82 (E): 0.007 -0.433 ----- -2.026 0.444 0.125 RESID 83 (E): 0.851 -0.248 ----- -2.295 0.267 -0.627 RESID 84 (E): 0.071 -0.304 ----- -2.162 -3.675 0.065 RESID 85 (I): 2.363 -0.450 ----- -1.487 -3.087 0.438 RESID 86 (R): 1.413 -0.515 ----- -1.692 -2.764 0.485 RESID 87 (E): -1.602 -0.440 ----- -2.192 -3.284 0.147 RESID 88 (A): -1.459 -0.124 ----- -2.404 -3.158 -0.578 RESID 89 (F): 1.223 -1.199 ----- 0.502 -2.500 0.935 RESID 90 (R): -2.419 0.180 ----- -1.057 -2.382 0.481 RESID 91 (V): 0.491 -0.587 ----- -0.735 -4.026 -0.440 RESID 92 (F): -2.356 -0.361 ----- -1.952 -2.164 -1.109 RESID 93 (D): -3.638 -0.146 ----- -5.578 -4.678 0.408 RESID 94 (K): 0.095 -0.263 ----- -1.611 -3.026 -0.955 RESID 95 (D): -4.603 -0.064 ----- -4.071 -4.180 -0.104 RESID 96 (G): 1.564 ----- ----- -1.903 ----- -0.801 RESID 97 (N): 0.998 -0.316 ----- -3.076 -3.983 0.002 RESID 98 (G): 4.658 ----- ----- -3.136 ----- 2.512 RESID 99 (Y): -3.955 0.122 ----- -2.469 0.979 -0.027 RESID 100 (I): -1.089 0.109 ----- -2.665 -0.487 1.312 RESID 101 (S): 0.351 0.315 ----- -6.105 0.371 -0.097 RESID 102 (A): -1.549 -0.338 ----- -1.771 -3.360 0.398 RESID 103 (A): -1.293 -0.359 ----- -1.648 -3.572 -0.225 RESID 104 (E): 0.090 -0.243 ----- -2.450 -3.534 -0.001 RESID 105 (L): 1.139 -0.518 ----- -2.599 -2.396 0.042 RESID 106 (R): -1.887 -0.191 ----- -2.950 0.544 1.006 RESID 107 (H): -0.448 -0.585 ----- -2.485 -2.912 -0.484 RESID 108 (V): -1.782 -0.134 ----- -1.857 -2.222 -0.708 RESID 109 (M): -3.419 0.190 ----- -5.464 -2.710 -0.134 RESID 110 (T): 3.692 -0.165 ----- -1.086 -2.248 0.354 RESID 111 (N): 4.153 -0.272 ----- -2.210 -3.458 0.629 RESID 112 (L): 0.970 0.007 ----- -3.538 -2.997 -0.111 RESID 113 (G): 2.674 ----- ----- -1.882 ----- -0.298 RESID 114 (E): -1.859 -0.238 ----- -3.210 -5.673 -0.507 RESID 115 (K): 3.272 -0.235 ----- -2.602 -3.065 0.178 RESID 116 (L): -0.176 -0.198 ----- -2.676 -1.605 -0.363 RESID 117 (T): -4.184 -0.080 ----- -3.361 -2.501 0.211 RESID 118 (D): 0.964 -0.392 ----- -2.436 -3.943 0.109 RESID 119 (E): 1.746 -0.381 ----- -0.389 -3.389 -0.048 RESID 120 (E): 2.174 -0.376 ----- -1.558 -4.131 -0.778 RESID 121 (V): 8.029 -0.606 ----- 0.136 -2.972 0.598 RESID 122 (D): 0.717 -0.259 ----- -1.561 -1.828 -0.367 RESID 123 (E): 6.017 -0.548 ----- -0.269 -4.659 -0.219 RESID 124 (M): -0.171 -0.421 ----- -0.947 -3.495 -0.302 RESID 125 (I): -0.621 -0.504 ----- -4.002 -5.003 -0.144 RESID 126 (R): -0.350 -0.099 ----- -2.611 -0.547 -0.595 RESID 127 (E): 0.272 -0.273 ----- -2.073 -2.951 0.015 RESID 128 (A): -3.313 0.091 ----- -3.581 -1.071 -0.397 RESID 129 (D): -1.238 -0.423 ----- -4.712 -3.042 -0.504 RESID 130 (I): 0.828 -0.237 ----- -3.154 -2.540 -0.885 RESID 131 (D): -1.384 -0.277 ----- -3.602 -4.865 0.083 RESID 132 (G): -0.570 ----- ----- -0.704 ----- -0.129 RESID 133 (D): 0.113 -0.218 ----- -4.367 -4.286 -0.251 RESID 134 (G): 3.571 ----- ----- -1.873 ----- 2.062 RESID 135 (Q): -2.740 0.275 ----- -4.277 -1.477 0.193 RESID 136 (V): -0.839 0.321 ----- -2.998 -0.627 0.522 RESID 137 (N): 3.088 0.321 ----- -4.182 -4.516 0.392 RESID 138 (Y): -2.616 -0.680 ----- -3.686 -0.808 -0.743 RESID 139 (E): -0.193 -0.252 ----- -2.017 -2.696 -0.974 RESID 140 (E): 0.818 -0.402 ----- -2.359 -3.533 0.228 RESID 141 (F): 4.464 -0.633 ----- -0.962 -1.857 0.895 RESID 142 (V): 1.276 -0.897 ----- -0.740 -2.987 0.352 RESID 143 (Q): 0.240 -0.438 ----- -1.807 -2.447 -0.114 RESID 144 (M): -1.817 -0.348 ----- -1.768 -3.644 -0.383 RESID 145 (M): -2.815 -0.669 ----- -3.469 -2.825 -0.313 RESID 146 (T): -4.823 -0.266 ----- -3.102 -2.187 0.217 RESID 147 (A): 1.356 0.000 ----- -3.368 -2.814 -1.498 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 143 Average Difference: 0.113 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 154 Average Difference: 0.199 +/- 0.324 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: 2.722 ppm Count: 143 Average Difference: 2.374 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 3.200 ppm Count: 132 Average Difference: 2.817 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 143 Average Difference: -0.028 +/- 0.620 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (Q): N 118.120 118.120 122.437 -4.317 RESID 3 (Q): HA 4.688 4.688 4.259 0.429 RESID 3 (Q): CA 53.500 53.500 56.744 -3.244 RESID 3 (Q): CB 29.475 29.475 30.255 -0.780 RESID 3 (Q): H 8.134 8.134 8.933 -0.799 RESID 4 (L): N 121.407 121.407 118.229 3.178 RESID 4 (L): HA 4.460 4.460 4.656 -0.196 RESID 4 (L): CA 51.650 51.650 53.524 -1.874 RESID 4 (L): CB 40.715 40.715 42.415 -1.700 RESID 4 (L): H 8.202 8.202 7.788 0.414 RESID 5 (T): N 112.733 112.733 109.784 2.949 RESID 5 (T): HA 4.265 4.265 4.494 -0.229 RESID 5 (T): CA 59.433 59.433 60.430 -0.997 RESID 5 (T): CB 67.475 67.475 70.286 -2.811 RESID 5 (T): H 8.691 8.691 7.816 0.875 RESID 6 (E): N 119.971 119.971 120.857 -0.886 RESID 6 (E): HA 3.854 3.854 3.971 -0.117 RESID 6 (E): CA 56.756 56.756 59.772 -3.016 RESID 6 (E): CB 26.508 26.508 29.657 -3.150 RESID 6 (E): H 8.953 8.953 8.881 0.072 RESID 7 (E): N 119.133 119.133 117.848 1.285 RESID 7 (E): HA 3.898 3.898 3.948 -0.050 RESID 7 (E): CA 56.756 56.756 59.121 -2.365 RESID 7 (E): CB 26.279 26.279 28.774 -2.495 RESID 7 (E): H 8.653 8.653 8.483 0.170 RESID 8 (Q): N 120.207 120.207 117.733 2.474 RESID 8 (Q): HA 3.957 3.957 4.148 -0.191 RESID 8 (Q): CA 57.099 57.099 58.588 -1.489 RESID 8 (Q): CB 26.737 26.737 28.655 -1.918 RESID 8 (Q): H 7.645 7.645 7.632 0.013 RESID 9 (I): N 118.171 118.171 120.958 -2.787 RESID 9 (I): HA 3.354 3.354 4.054 -0.700 RESID 9 (I): CA 62.714 62.714 63.214 -0.500 RESID 9 (I): CB 35.216 35.216 36.325 -1.109 RESID 9 (I): H 8.153 8.153 7.475 0.678 RESID 10 (A): N 120.124 120.124 120.425 -0.301 RESID 10 (A): HA 3.966 3.966 4.144 -0.178 RESID 10 (A): CA 52.746 52.746 54.604 -1.858 RESID 10 (A): CB 15.165 15.165 18.948 -3.783 RESID 10 (A): H 7.835 7.835 8.482 -0.647 RESID 11 (E): N 119.983 119.983 116.235 3.748 RESID 11 (E): HA 3.904 3.904 4.841 -0.937 RESID 11 (E): CA 56.560 56.560 56.999 -0.439 RESID 11 (E): CB 27.425 27.425 31.561 -4.136 RESID 11 (E): H 7.706 7.706 7.812 -0.106 RESID 12 (F): N 119.907 119.907 120.741 -0.834 RESID 12 (F): HA 4.726 4.726 4.724 0.002 RESID 12 (F): CA 55.839 55.839 60.478 -4.639 RESID 12 (F): CB 33.955 33.955 39.067 -5.112 RESID 12 (F): H 8.728 8.728 9.121 -0.393 RESID 13 (K): N 121.208 121.208 120.212 0.996 RESID 13 (K): HA 3.904 3.904 3.590 0.314 RESID 13 (K): CA 57.290 57.290 58.432 -1.142 RESID 13 (K): CB 30.174 30.174 32.220 -2.046 RESID 13 (K): H 9.161 9.161 7.881 1.280 RESID 14 (E): N 120.226 120.226 120.531 -0.305 RESID 14 (E): HA 3.953 3.953 4.260 -0.307 RESID 14 (E): CA 56.460 56.460 58.580 -2.120 RESID 14 (E): CB 26.623 26.623 29.559 -2.936 RESID 14 (E): H 7.980 7.980 8.007 -0.027 RESID 15 (A): N 120.572 120.572 122.205 -1.633 RESID 15 (A): HA 4.170 4.170 4.237 -0.067 RESID 15 (A): CA 52.750 52.750 54.824 -2.074 RESID 15 (A): CB 16.425 16.425 18.603 -2.178 RESID 15 (A): H 7.563 7.563 8.719 -1.156 RESID 16 (F): N 117.784 117.784 117.150 0.634 RESID 16 (F): HA 3.904 3.904 4.518 -0.614 RESID 16 (F): CA 59.540 59.540 60.394 -0.854 RESID 16 (F): CB 36.820 36.820 40.438 -3.619 RESID 16 (F): H 8.453 8.453 8.202 0.251 RESID 17 (S): N 110.774 110.774 114.407 -3.633 RESID 17 (S): HA 4.086 4.086 4.502 -0.416 RESID 17 (S): CA 58.560 58.560 60.609 -2.050 RESID 17 (S): CB 60.651 60.651 63.773 -3.122 RESID 17 (S): H 8.351 8.351 7.917 0.434 RESID 18 (L): N 120.947 120.947 120.979 -0.032 RESID 18 (L): HA 3.614 3.614 4.137 -0.523 RESID 18 (L): CA 55.839 55.839 57.627 -1.788 RESID 18 (L): CB 39.111 39.111 42.917 -3.806 RESID 18 (L): H 7.278 7.278 8.449 -1.171 RESID 19 (F): N 114.458 114.458 113.077 1.381 RESID 19 (F): HA 3.904 3.904 4.589 -0.685 RESID 19 (F): CA 56.870 56.870 57.740 -0.871 RESID 19 (F): CB 33.841 33.841 41.551 -7.710 RESID 19 (F): H 7.304 7.304 7.670 -0.366 RESID 20 (D): N 122.233 122.233 121.915 0.318 RESID 20 (D): HA 4.874 4.874 4.825 0.049 RESID 20 (D): CA 50.454 50.454 52.875 -2.421 RESID 20 (D): CB 37.622 37.622 39.408 -1.786 RESID 20 (D): H 7.233 7.233 8.155 -0.922 RESID 21 (K): N 123.433 123.433 124.642 -1.209 RESID 21 (K): HA 3.771 3.771 4.227 -0.456 RESID 21 (K): CA 56.025 56.025 58.123 -2.098 RESID 21 (K): CB 29.601 29.601 32.521 -2.920 RESID 21 (K): H 8.007 8.007 8.084 -0.077 RESID 22 (D): N 116.890 116.890 119.141 -2.251 RESID 22 (D): HA 4.400 4.400 4.527 -0.127 RESID 22 (D): CA 50.683 50.683 54.313 -3.630 RESID 22 (D): CB 37.049 37.049 40.320 -3.271 RESID 22 (D): H 8.641 8.641 8.219 0.422 RESID 23 (G): N 110.068 110.068 107.180 2.888 RESID 23 (G): CA 43.745 43.745 45.175 -1.431 RESID 23 (G): H 7.938 7.938 8.050 -0.112 RESID 24 (D): N 120.219 120.219 120.484 -0.265 RESID 24 (D): HA 4.367 4.367 4.851 -0.484 RESID 24 (D): CA 51.040 51.040 53.346 -2.306 RESID 24 (D): CB 37.438 37.438 40.826 -3.388 RESID 24 (D): H 8.723 8.723 8.311 0.412 RESID 25 (G): N 111.889 111.889 109.568 2.321 RESID 25 (G): CA 42.680 42.680 46.326 -3.646 RESID 25 (G): H 10.132 10.132 7.992 2.140 RESID 26 (T): N 109.844 109.844 118.216 -8.372 RESID 26 (T): HA 5.386 5.386 4.811 0.575 RESID 26 (T): CA 56.950 56.950 60.743 -3.793 RESID 26 (T): CB 70.234 70.234 71.423 -1.189 RESID 26 (T): H 7.507 7.507 8.044 -0.537 RESID 27 (I): N 110.289 110.289 115.000 -4.711 RESID 27 (I): HA 3.891 3.891 4.560 -0.669 RESID 27 (I): CA 58.360 58.360 58.511 -0.151 RESID 27 (I): CB 35.559 35.559 40.944 -5.385 RESID 27 (I): H 8.191 8.191 7.678 0.513 RESID 28 (T): N 110.507 110.507 113.981 -3.474 RESID 28 (T): HA 4.895 4.895 4.170 0.725 RESID 28 (T): CA 57.787 57.787 62.949 -5.162 RESID 28 (T): CB 68.099 68.099 69.573 -1.474 RESID 28 (T): H 8.265 8.265 8.326 -0.061 RESID 29 (T): N 112.331 112.331 114.801 -2.470 RESID 29 (T): HA 3.941 3.941 3.979 -0.038 RESID 29 (T): CA 63.840 63.840 65.529 -1.690 RESID 29 (T): CB 65.807 65.807 68.763 -2.956 RESID 29 (T): H 8.225 8.225 8.363 -0.138 RESID 30 (K): N 118.985 118.985 121.182 -2.197 RESID 30 (K): HA 3.965 3.965 3.918 0.047 RESID 30 (K): CA 55.839 55.839 59.022 -3.183 RESID 30 (K): CB 29.372 29.372 32.185 -2.813 RESID 30 (K): H 7.559 7.559 8.666 -1.107 RESID 31 (E): N 117.233 117.233 114.928 2.305 RESID 31 (E): HA 3.965 3.965 4.164 -0.199 RESID 31 (E): CA 57.140 57.140 56.649 0.491 RESID 31 (E): CB 26.393 26.393 30.013 -3.620 RESID 31 (E): H 7.431 7.431 7.679 -0.248 RESID 32 (L): N 120.701 120.701 122.609 -1.908 RESID 32 (L): HA 3.880 3.880 3.779 0.101 RESID 32 (L): CA 55.520 55.520 57.903 -2.383 RESID 32 (L): CB 39.226 39.226 41.638 -2.412 RESID 32 (L): H 7.270 7.270 7.696 -0.426 RESID 33 (G): N 105.217 105.217 104.721 0.496 RESID 33 (G): CA 45.642 45.642 47.778 -2.136 RESID 33 (G): H 8.737 8.737 8.108 0.629 RESID 34 (T): N 118.196 118.196 118.743 -0.547 RESID 34 (T): HA 3.916 3.916 4.048 -0.132 RESID 34 (T): CA 63.859 63.859 66.896 -3.037 RESID 34 (T): CB 65.807 65.807 68.539 -2.732 RESID 34 (T): H 7.446 7.446 7.311 0.135 RESID 35 (V): N 122.546 122.546 121.213 1.333 RESID 35 (V): HA 3.373 3.373 3.883 -0.510 RESID 35 (V): CA 64.088 64.088 65.926 -1.838 RESID 35 (V): CB 28.799 28.799 30.979 -2.180 RESID 35 (V): H 7.889 7.889 7.362 0.527 RESID 36 (M): N 118.307 118.307 117.977 0.330 RESID 36 (M): HA 3.880 3.880 4.364 -0.484 RESID 36 (M): CA 56.870 56.870 56.843 0.027 RESID 36 (M): CB 26.279 26.279 32.451 -6.172 RESID 36 (M): H 8.386 8.386 8.018 0.368 RESID 37 (R): N 119.233 119.233 119.299 -0.066 RESID 37 (R): HA 3.904 3.904 4.406 -0.502 RESID 37 (R): CA 56.170 56.170 58.665 -2.495 RESID 37 (R): CB 27.310 27.310 30.175 -2.865 RESID 37 (R): H 8.451 8.451 8.402 0.049 RESID 38 (S): N 118.720 118.720 116.393 2.327 RESID 38 (S): HA 4.176 4.176 4.324 -0.148 RESID 38 (S): CA 59.250 59.250 60.846 -1.596 RESID 38 (S): CB 67.411 67.411 62.948 4.463 RESID 38 (S): H 8.040 8.040 8.232 -0.192 RESID 39 (L): N 120.896 120.896 119.617 1.279 RESID 39 (L): HA 4.460 4.460 4.438 0.022 RESID 39 (L): CA 51.330 51.330 55.172 -3.842 RESID 39 (L): CB 40.257 40.257 42.336 -2.079 RESID 39 (L): H 7.263 7.263 7.504 -0.241 RESID 40 (G): N 106.917 106.917 106.562 0.355 RESID 40 (G): CA 42.880 42.880 44.547 -1.667 RESID 40 (G): H 7.841 7.841 7.900 -0.059 RESID 41 (Q): N 117.171 117.171 120.056 -2.885 RESID 41 (Q): HA 4.243 4.243 4.285 -0.042 RESID 41 (Q): CA 52.631 52.631 55.582 -2.951 RESID 41 (Q): CB 30.747 30.747 29.604 1.143 RESID 41 (Q): H 7.687 7.687 7.735 -0.048 RESID 42 (N): N 116.423 116.423 122.038 -5.615 RESID 42 (N): HA 5.016 5.016 5.038 -0.022 RESID 42 (N): CA 48.640 48.640 50.867 -2.227 RESID 42 (N): CB 36.591 36.591 39.308 -2.717 RESID 42 (N): H 8.601 8.601 8.763 -0.162 RESID 44 (T): N 113.033 113.033 114.022 -0.989 RESID 44 (T): HA 4.279 4.279 4.539 -0.260 RESID 44 (T): CA 57.640 57.640 59.033 -1.393 RESID 44 (T): CB 68.328 68.328 70.119 -1.791 RESID 44 (T): H 8.711 8.711 8.216 0.495 RESID 45 (E): N 120.233 120.233 119.520 0.713 RESID 45 (E): HA 3.892 3.892 4.188 -0.296 RESID 45 (E): CA 56.756 56.756 58.472 -1.716 RESID 45 (E): CB 26.393 26.393 29.698 -3.305 RESID 45 (E): H 8.781 8.781 8.932 -0.151 RESID 46 (A): N 120.833 120.833 122.600 -1.767 RESID 46 (A): HA 3.868 3.868 4.168 -0.300 RESID 46 (A): CA 52.310 52.310 54.742 -2.432 RESID 46 (A): CB 15.394 15.394 18.393 -2.999 RESID 46 (A): H 8.251 8.251 7.585 0.666 RESID 47 (E): N 118.672 118.672 117.623 1.049 RESID 47 (E): HA 3.965 3.965 4.302 -0.337 RESID 47 (E): CA 56.641 56.641 58.056 -1.415 RESID 47 (E): CB 26.623 26.623 29.579 -2.956 RESID 47 (E): H 7.668 7.668 8.353 -0.685 RESID 48 (L): N 119.645 119.645 120.177 -0.532 RESID 48 (L): HA 3.892 3.892 4.150 -0.258 RESID 48 (L): CA 55.610 55.610 57.622 -2.012 RESID 48 (L): CB 39.340 39.340 41.357 -2.017 RESID 48 (L): H 8.244 8.244 7.483 0.761 RESID 49 (Q): N 117.446 117.446 117.158 0.288 RESID 49 (Q): HA 3.892 3.892 4.280 -0.388 RESID 49 (Q): CA 56.756 56.756 57.910 -1.154 RESID 49 (Q): CB 26.508 26.508 28.680 -2.172 RESID 49 (Q): H 7.980 7.980 7.659 0.321 RESID 50 (D): N 118.733 118.733 119.758 -1.025 RESID 50 (D): HA 4.267 4.267 4.591 -0.324 RESID 50 (D): CA 54.700 54.700 56.437 -1.737 RESID 50 (D): CB 37.622 37.622 41.529 -3.907 RESID 50 (D): H 7.761 7.761 7.529 0.232 RESID 51 (M): N 118.996 118.996 119.109 -0.113 RESID 51 (M): HA 3.892 3.892 4.457 -0.565 RESID 51 (M): CA 56.560 56.560 56.670 -0.110 RESID 51 (M): CB 29.601 29.601 32.573 -2.972 RESID 51 (M): H 7.900 7.900 8.416 -0.516 RESID 52 (I): N 118.833 118.833 120.184 -1.351 RESID 52 (I): HA 3.348 3.348 3.735 -0.387 RESID 52 (I): CA 62.484 62.484 64.509 -2.025 RESID 52 (I): CB 35.330 35.330 37.416 -2.086 RESID 52 (I): H 8.261 8.261 7.589 0.672 RESID 53 (N): N 117.296 117.296 116.475 0.821 RESID 53 (N): HA 4.243 4.243 4.428 -0.185 RESID 53 (N): CA 53.090 53.090 56.069 -2.979 RESID 53 (N): CB 35.330 35.330 38.568 -3.238 RESID 53 (N): H 8.186 8.186 7.687 0.499 RESID 54 (E): N 117.133 117.133 118.164 -1.031 RESID 54 (E): HA 3.965 3.965 4.195 -0.230 RESID 54 (E): CA 56.412 56.412 58.421 -2.009 RESID 54 (E): CB 26.508 26.508 30.136 -3.628 RESID 54 (E): H 7.501 7.501 7.567 -0.066 RESID 55 (V): N 112.928 112.928 118.113 -5.185 RESID 55 (V): HA 4.194 4.194 4.038 0.156 RESID 55 (V): CA 59.505 59.505 64.080 -4.575 RESID 55 (V): CB 30.174 30.174 32.265 -2.091 RESID 55 (V): H 7.575 7.575 8.067 -0.492 RESID 56 (D): N 121.771 121.771 120.390 1.381 RESID 56 (D): HA 4.388 4.388 4.476 -0.088 RESID 56 (D): CA 50.990 50.990 54.423 -3.433 RESID 56 (D): CB 36.820 36.820 39.331 -2.511 RESID 56 (D): H 8.401 8.401 8.007 0.394 RESID 57 (A): N 124.771 124.771 121.332 3.439 RESID 57 (A): HA 4.001 4.001 4.296 -0.295 RESID 57 (A): CA 52.402 52.402 53.351 -0.949 RESID 57 (A): CB 15.280 15.280 19.452 -4.172 RESID 57 (A): H 8.097 8.097 8.054 0.043 RESID 58 (D): N 114.518 114.518 118.880 -4.362 RESID 58 (D): HA 4.400 4.400 4.670 -0.270 RESID 58 (D): CA 50.798 50.798 54.212 -3.414 RESID 58 (D): CB 36.934 36.934 42.015 -5.081 RESID 58 (D): H 8.376 8.376 7.755 0.621 RESID 59 (G): N 108.798 108.798 108.270 0.528 RESID 59 (G): CA 44.490 44.490 45.496 -1.006 RESID 59 (G): H 7.827 7.827 8.563 -0.736 RESID 60 (N): N 119.696 119.696 118.026 1.670 RESID 60 (N): HA 4.688 4.688 4.708 -0.020 RESID 60 (N): CA 51.943 51.943 53.546 -1.603 RESID 60 (N): CB 38.424 38.424 39.810 -1.386 RESID 60 (N): H 9.253 9.253 8.275 0.978 RESID 61 (G): N 110.108 110.108 110.102 0.006 RESID 61 (G): CA 42.870 42.870 46.141 -3.271 RESID 61 (G): H 10.004 10.004 8.167 1.837 RESID 62 (T): N 110.533 110.533 111.040 -0.507 RESID 62 (T): HA 4.629 4.629 4.752 -0.123 RESID 62 (T): CA 59.162 59.162 59.731 -0.570 RESID 62 (T): CB 67.526 67.526 72.799 -5.273 RESID 62 (T): H 7.481 7.481 7.366 0.115 RESID 63 (I): N 118.533 118.533 121.640 -3.107 RESID 63 (I): HA 3.783 3.783 4.387 -0.604 RESID 63 (I): CA 60.537 60.537 60.340 0.197 RESID 63 (I): CB 36.018 36.018 40.366 -4.348 RESID 63 (I): H 8.820 8.820 9.046 -0.226 RESID 64 (D): N 122.928 122.928 127.916 -4.988 RESID 64 (D): HA 4.327 4.327 4.724 -0.397 RESID 64 (D): CA 51.027 51.027 55.895 -4.868 RESID 64 (D): CB 37.278 37.278 41.545 -4.267 RESID 64 (D): H 8.380 8.380 8.510 -0.130 RESID 65 (F): N 118.559 118.559 119.123 -0.564 RESID 65 (F): HA 3.880 3.880 5.049 -1.169 RESID 65 (F): CA 56.870 56.870 61.146 -4.276 RESID 65 (F): CB 33.497 33.497 36.685 -3.188 RESID 65 (F): H 8.559 8.559 8.872 -0.313 RESID 67 (E): N 117.546 117.546 114.787 2.759 RESID 67 (E): HA 3.904 3.904 4.287 -0.383 RESID 67 (E): CA 56.870 56.870 57.188 -0.318 RESID 67 (E): CB 26.623 26.623 30.154 -3.531 RESID 67 (E): H 7.995 7.995 8.257 -0.262 RESID 68 (F): N 122.032 122.032 119.682 2.350 RESID 68 (F): HA 3.904 3.904 4.450 -0.546 RESID 68 (F): CA 59.047 59.047 60.177 -1.130 RESID 68 (F): CB 36.934 36.934 38.530 -1.596 RESID 68 (F): H 8.377 8.377 7.530 0.847 RESID 69 (L): N 118.488 118.488 120.144 -1.656 RESID 69 (L): HA 3.179 3.179 3.990 -0.811 RESID 69 (L): CA 55.158 55.158 57.993 -2.835 RESID 69 (L): CB 38.195 38.195 41.205 -3.010 RESID 69 (L): H 8.393 8.393 7.091 1.302 RESID 70 (T): N 115.208 115.208 114.089 1.119 RESID 70 (T): HA 3.638 3.638 3.893 -0.255 RESID 70 (T): CA 63.630 63.630 66.242 -2.612 RESID 70 (T): CB 65.578 65.578 68.212 -2.634 RESID 70 (T): H 7.658 7.658 7.981 -0.323 RESID 71 (M): N 121.221 121.221 119.328 1.893 RESID 71 (M): HA 3.892 3.892 4.229 -0.337 RESID 71 (M): CA 56.303 56.303 58.810 -2.507 RESID 71 (M): CB 29.831 29.831 32.314 -2.483 RESID 71 (M): H 7.653 7.653 7.360 0.293 RESID 72 (M): N 117.459 117.459 117.501 -0.042 RESID 72 (M): HA 3.892 3.892 4.417 -0.525 RESID 72 (M): CA 53.777 53.777 57.670 -3.893 RESID 72 (M): CB 29.029 29.029 32.706 -3.677 RESID 72 (M): H 7.956 7.956 7.868 0.088 RESID 73 (A): N 120.856 120.856 121.699 -0.843 RESID 73 (A): HA 3.868 3.868 4.242 -0.374 RESID 73 (A): CA 52.402 52.402 54.505 -2.103 RESID 73 (A): CB 15.280 15.280 19.111 -3.831 RESID 73 (A): H 8.230 8.230 8.078 0.152 RESID 74 (R): N 116.530 116.530 116.454 0.076 RESID 74 (R): HA 3.892 3.892 4.321 -0.429 RESID 74 (R): CA 56.297 56.297 57.894 -1.597 RESID 74 (R): CB 27.997 27.997 30.287 -2.290 RESID 74 (R): H 7.409 7.409 7.942 -0.533 RESID 75 (K): N 118.008 118.008 117.640 0.368 RESID 75 (K): HA 3.965 3.965 4.320 -0.355 RESID 75 (K): CA 55.495 55.495 58.022 -2.527 RESID 75 (K): CB 26.279 26.279 32.119 -5.840 RESID 75 (K): H 7.657 7.657 7.696 -0.039 RESID 76 (M): N 117.646 117.646 113.574 4.072 RESID 76 (M): HA 4.146 4.146 4.708 -0.562 RESID 76 (M): CA 53.947 53.947 56.686 -2.739 RESID 76 (M): CB 29.487 29.487 34.304 -4.817 RESID 76 (M): H 7.883 7.883 7.310 0.573 RESID 77 (K): N 120.334 120.334 118.886 1.448 RESID 77 (K): HA 3.941 3.941 4.170 -0.229 RESID 77 (K): CA 56.526 56.526 58.090 -1.565 RESID 77 (K): CB 27.425 27.425 32.416 -4.990 RESID 77 (K): H 7.658 7.658 7.800 -0.142 RESID 78 (D): N 121.733 121.733 116.658 5.075 RESID 78 (D): HA 4.194 4.194 4.736 -0.542 RESID 78 (D): CA 52.516 52.516 55.409 -2.893 RESID 78 (D): CB 40.028 40.028 41.974 -1.946 RESID 78 (D): H 8.212 8.212 7.914 0.298 RESID 79 (T): N 114.651 114.651 117.467 -2.816 RESID 79 (T): HA 4.170 4.170 4.209 -0.039 RESID 79 (T): CA 59.391 59.391 62.718 -3.327 RESID 79 (T): CB 67.067 67.067 67.718 -0.651 RESID 79 (T): H 8.048 8.048 7.888 0.160 RESID 80 (D): N 122.484 122.484 124.371 -1.887 RESID 80 (D): HA 4.363 4.363 4.353 0.010 RESID 80 (D): CA 50.850 50.850 55.184 -4.333 RESID 80 (D): CB 36.705 36.705 41.068 -4.363 RESID 80 (D): H 8.432 8.432 8.049 0.383 RESID 81 (S): N 117.135 117.135 118.011 -0.876 RESID 81 (S): HA 4.267 4.267 4.529 -0.262 RESID 81 (S): CA 56.870 56.870 60.263 -3.393 RESID 81 (S): CB 60.884 60.884 63.592 -2.708 RESID 81 (S): H 8.403 8.403 8.710 -0.307 RESID 82 (E): N 121.723 121.723 120.916 0.807 RESID 82 (E): HA 3.883 3.883 4.356 -0.473 RESID 82 (E): CA 56.707 56.707 58.568 -1.861 RESID 82 (E): CB 29.831 29.831 29.407 0.424 RESID 82 (E): H 8.443 8.443 8.293 0.150 RESID 83 (E): N 119.259 119.259 118.117 1.142 RESID 83 (E): HA 3.883 3.883 4.124 -0.241 RESID 83 (E): CA 56.606 56.606 58.643 -2.037 RESID 83 (E): CB 29.364 29.364 29.323 0.041 RESID 83 (E): H 8.118 8.118 8.803 -0.685 RESID 84 (E): N 118.060 118.060 118.225 -0.165 RESID 84 (E): HA 3.871 3.871 4.370 -0.499 RESID 84 (E): CA 56.606 56.606 58.813 -2.207 RESID 84 (E): CB 25.817 25.817 29.152 -3.335 RESID 84 (E): H 8.212 8.212 7.860 0.352 RESID 85 (I): N 120.736 120.736 118.662 2.074 RESID 85 (I): HA 3.678 3.678 4.063 -0.385 RESID 85 (I): CA 62.484 62.484 63.829 -1.345 RESID 85 (I): CB 35.445 35.445 38.486 -3.041 RESID 85 (I): H 7.964 7.964 7.309 0.655 RESID 86 (R): N 121.452 121.452 119.818 1.634 RESID 86 (R): HA 3.989 3.989 4.126 -0.137 RESID 86 (R): CA 56.985 56.985 59.162 -2.177 RESID 86 (R): CB 26.856 26.856 29.662 -2.806 RESID 86 (R): H 8.351 8.351 7.951 0.400 RESID 87 (E): N 118.288 118.288 118.972 -0.684 RESID 87 (E): HA 3.861 3.861 4.277 -0.416 RESID 87 (E): CA 56.606 56.606 58.691 -2.085 RESID 87 (E): CB 25.817 25.817 29.251 -3.434 RESID 87 (E): H 8.238 8.238 7.997 0.241 RESID 88 (A): N 120.408 120.408 121.862 -1.454 RESID 88 (A): HA 4.013 4.013 4.303 -0.290 RESID 88 (A): CA 52.263 52.263 54.748 -2.485 RESID 88 (A): CB 15.080 15.080 18.493 -3.413 RESID 88 (A): H 7.960 7.960 8.456 -0.496 RESID 89 (F): N 118.123 118.123 117.428 0.695 RESID 89 (F): HA 3.058 3.058 4.363 -1.305 RESID 89 (F): CA 59.703 59.703 60.160 -0.457 RESID 89 (F): CB 36.774 36.774 38.884 -2.110 RESID 89 (F): H 8.498 8.498 7.544 0.954 RESID 90 (R): N 116.002 116.002 118.937 -2.935 RESID 90 (R): HA 3.892 3.892 4.245 -0.353 RESID 90 (R): CA 56.168 56.168 57.537 -1.369 RESID 90 (R): CB 27.654 27.654 30.084 -2.430 RESID 90 (R): H 7.860 7.860 7.718 0.142 RESID 91 (V): N 118.008 118.008 118.484 -0.476 RESID 91 (V): HA 3.243 3.243 3.945 -0.702 RESID 91 (V): CA 63.357 63.357 64.557 -1.200 RESID 91 (V): CB 28.444 28.444 32.336 -3.892 RESID 91 (V): H 7.300 7.300 7.579 -0.279 RESID 92 (F): N 113.024 113.024 115.352 -2.328 RESID 92 (F): HA 3.967 3.967 4.306 -0.339 RESID 92 (F): CA 57.558 57.558 59.660 -2.102 RESID 92 (F): CB 38.838 38.838 40.798 -1.960 RESID 92 (F): H 6.805 6.805 7.819 -1.014 RESID 93 (D): N 116.393 116.393 119.639 -3.246 RESID 93 (D): HA 4.496 4.496 4.276 0.220 RESID 93 (D): CA 49.525 49.525 55.093 -5.569 RESID 93 (D): CB 35.788 35.788 40.265 -4.477 RESID 93 (D): H 8.018 8.018 7.996 0.022 RESID 94 (K): N 125.158 125.158 124.290 0.868 RESID 94 (K): HA 3.892 3.892 4.137 -0.245 RESID 94 (K): CA 56.183 56.183 58.346 -2.163 RESID 94 (K): CB 29.945 29.945 32.774 -2.829 RESID 94 (K): H 7.721 7.721 7.942 -0.221 RESID 95 (D): N 113.893 113.893 118.728 -4.835 RESID 95 (D): HA 4.415 4.415 4.467 -0.052 RESID 95 (D): CA 50.683 50.683 54.950 -4.267 RESID 95 (D): CB 36.774 36.774 40.314 -3.540 RESID 95 (D): H 8.156 8.156 8.291 -0.135 RESID 96 (G): N 108.799 108.799 107.342 1.457 RESID 96 (G): CA 44.344 44.344 46.123 -1.779 RESID 96 (G): H 7.717 7.717 8.341 -0.624 RESID 97 (N): N 119.381 119.381 118.438 0.943 RESID 97 (N): HA 4.500 4.500 4.747 -0.247 RESID 97 (N): CA 49.916 49.916 53.058 -3.142 RESID 97 (N): CB 35.183 35.183 39.304 -4.121 RESID 97 (N): H 8.312 8.312 8.210 0.102 RESID 98 (G): N 112.330 112.330 106.784 5.546 RESID 98 (G): CA 42.434 42.434 45.262 -2.828 RESID 98 (G): H 10.555 10.555 7.982 2.573 RESID 99 (Y): N 116.075 116.075 119.063 -2.988 RESID 99 (Y): HA 4.871 4.871 5.044 -0.173 RESID 99 (Y): CA 53.582 53.582 56.109 -2.527 RESID 99 (Y): CB 39.981 39.981 39.772 0.209 RESID 99 (Y): H 7.650 7.650 7.648 0.002 RESID 100 (I): N 126.834 126.834 126.299 0.535 RESID 100 (I): HA 4.493 4.493 4.069 0.424 RESID 100 (I): CA 58.616 58.616 61.504 -2.888 RESID 100 (I): CB 35.903 35.903 36.727 -0.824 RESID 100 (I): H 10.037 10.037 8.307 1.730 RESID 101 (S): N 123.486 123.486 123.593 -0.107 RESID 101 (S): HA 4.738 4.738 4.644 0.094 RESID 101 (S): CA 52.897 52.897 57.528 -4.631 RESID 101 (S): CB 64.134 64.134 64.593 -0.459 RESID 101 (S): H 8.904 8.904 7.973 0.931 RESID 102 (A): N 122.796 122.796 122.867 -0.071 RESID 102 (A): HA 3.747 3.747 4.004 -0.257 RESID 102 (A): CA 53.093 53.093 55.096 -2.003 RESID 102 (A): CB 15.114 15.114 18.163 -3.049 RESID 102 (A): H 9.246 9.246 8.578 0.668 RESID 103 (A): N 118.362 118.362 118.040 0.322 RESID 103 (A): HA 3.861 3.861 4.154 -0.293 RESID 103 (A): CA 52.409 52.409 53.776 -1.367 RESID 103 (A): CB 15.456 15.456 18.657 -3.201 RESID 103 (A): H 8.214 8.214 8.294 -0.080 RESID 104 (E): N 120.187 120.187 120.176 0.011 RESID 104 (E): HA 3.904 3.904 4.188 -0.284 RESID 104 (E): CA 56.563 56.563 58.381 -1.818 RESID 104 (E): CB 26.400 26.400 29.546 -3.146 RESID 104 (E): H 7.864 7.864 7.793 0.071 RESID 105 (L): N 121.050 121.050 120.458 0.592 RESID 105 (L): HA 3.892 3.892 4.217 -0.325 RESID 105 (L): CA 55.732 55.732 57.990 -2.258 RESID 105 (L): CB 39.340 39.340 42.199 -2.859 RESID 105 (L): H 8.341 8.341 8.754 -0.413 RESID 106 (R): N 118.494 118.494 119.048 -0.554 RESID 106 (R): HA 3.904 3.904 4.037 -0.133 RESID 106 (R): CA 55.724 55.724 58.870 -3.146 RESID 106 (R): CB 29.945 29.945 29.094 0.851 RESID 106 (R): H 8.852 8.852 7.696 1.156 RESID 107 (H): N 118.921 118.921 119.170 -0.249 RESID 107 (H): HA 3.876 3.876 4.418 -0.542 RESID 107 (H): CA 56.807 56.807 59.263 -2.456 RESID 107 (H): CB 27.198 27.198 30.158 -2.960 RESID 107 (H): H 8.045 8.045 8.489 -0.444 RESID 108 (V): N 118.991 118.991 120.799 -1.808 RESID 108 (V): HA 3.385 3.385 3.511 -0.126 RESID 108 (V): CA 64.285 64.285 66.085 -1.800 RESID 108 (V): CB 28.908 28.908 31.153 -2.245 RESID 108 (V): H 7.766 7.766 8.505 -0.739 RESID 109 (M): N 115.789 115.789 119.247 -3.458 RESID 109 (M): HA 4.139 4.139 3.961 0.178 RESID 109 (M): CA 54.461 54.461 59.908 -5.447 RESID 109 (M): CB 29.706 29.706 32.338 -2.632 RESID 109 (M): H 8.333 8.333 8.592 -0.259 RESID 110 (T): N 116.700 116.700 113.343 3.357 RESID 110 (T): HA 3.935 3.935 4.181 -0.246 RESID 110 (T): CA 63.845 63.845 65.457 -1.612 RESID 110 (T): CB 66.072 66.072 68.225 -2.153 RESID 110 (T): H 8.603 8.603 8.327 0.276 RESID 111 (N): N 123.354 123.354 118.658 4.696 RESID 111 (N): HA 4.242 4.242 4.526 -0.284 RESID 111 (N): CA 53.093 53.093 55.399 -2.306 RESID 111 (N): CB 35.292 35.292 38.618 -3.326 RESID 111 (N): H 7.991 7.991 7.329 0.662 RESID 112 (L): N 118.291 118.291 117.666 0.625 RESID 112 (L): HA 4.182 4.182 4.172 0.010 RESID 112 (L): CA 52.653 52.653 56.472 -3.819 RESID 112 (L): CB 39.738 39.738 42.602 -2.864 RESID 112 (L): H 7.754 7.754 8.036 -0.282 RESID 113 (G): N 106.894 106.894 104.684 2.210 RESID 113 (G): CA 42.536 42.536 44.589 -2.053 RESID 113 (G): H 7.778 7.778 8.149 -0.371 RESID 114 (E): N 119.776 119.776 121.368 -1.592 RESID 114 (E): HA 4.267 4.267 4.488 -0.221 RESID 114 (E): CA 52.067 52.067 55.236 -3.168 RESID 114 (E): CB 26.616 26.616 32.191 -5.575 RESID 114 (E): H 7.957 7.957 8.491 -0.534 RESID 115 (K): N 124.429 124.429 121.313 3.116 RESID 115 (K): HA 4.255 4.255 4.480 -0.225 RESID 115 (K): CA 52.848 52.848 55.524 -2.676 RESID 115 (K): CB 30.518 30.518 33.636 -3.118 RESID 115 (K): H 8.591 8.591 8.390 0.201 RESID 116 (L): N 124.724 124.724 125.319 -0.595 RESID 116 (L): HA 4.690 4.690 4.807 -0.117 RESID 116 (L): CA 51.089 51.089 54.024 -2.935 RESID 116 (L): CB 42.588 42.588 45.067 -2.479 RESID 116 (L): H 8.066 8.066 8.495 -0.429 RESID 117 (T): N 113.912 113.912 118.126 -4.214 RESID 117 (T): HA 4.302 4.302 4.361 -0.059 RESID 117 (T): CA 57.834 57.834 61.909 -4.075 RESID 117 (T): CB 68.580 68.580 70.649 -2.069 RESID 117 (T): H 9.165 9.165 8.949 0.216 RESID 118 (D): N 120.787 120.787 120.546 0.241 RESID 118 (D): HA 4.061 4.061 4.456 -0.395 RESID 118 (D): CA 55.243 55.243 57.892 -2.649 RESID 118 (D): CB 37.002 37.002 40.986 -3.984 RESID 118 (D): H 8.860 8.860 8.768 0.092 RESID 119 (E): N 119.091 119.091 117.535 1.556 RESID 119 (E): HA 3.892 3.892 4.251 -0.359 RESID 119 (E): CA 57.149 57.149 57.485 -0.336 RESID 119 (E): CB 25.931 25.931 29.376 -3.445 RESID 119 (E): H 8.618 8.618 8.518 0.100 RESID 120 (E): N 120.037 120.037 117.642 2.395 RESID 120 (E): HA 3.880 3.880 4.240 -0.360 RESID 120 (E): CA 56.319 56.319 57.824 -1.505 RESID 120 (E): CB 25.830 25.830 29.822 -3.992 RESID 120 (E): H 7.659 7.659 8.528 -0.869 RESID 121 (V): N 122.512 122.512 115.216 7.296 RESID 121 (V): HA 3.385 3.385 3.943 -0.558 RESID 121 (V): CA 64.090 64.090 63.977 0.113 RESID 121 (V): CB 28.680 28.680 32.044 -3.364 RESID 121 (V): H 7.887 7.887 7.187 0.700 RESID 122 (D): N 119.993 119.993 118.953 1.040 RESID 122 (D): HA 4.157 4.157 4.454 -0.297 RESID 122 (D): CA 54.901 54.901 56.129 -1.228 RESID 122 (D): CB 37.572 37.572 39.525 -1.953 RESID 122 (D): H 7.973 7.973 8.412 -0.439 RESID 123 (E): N 119.521 119.521 113.449 6.072 RESID 123 (E): HA 3.880 3.880 4.443 -0.563 RESID 123 (E): CA 56.612 56.612 56.893 -0.281 RESID 123 (E): CB 26.172 26.172 30.586 -4.414 RESID 123 (E): H 7.903 7.903 8.037 -0.134 RESID 124 (M): N 118.961 118.961 120.482 -1.521 RESID 124 (M): HA 3.892 3.892 4.265 -0.373 RESID 124 (M): CA 56.905 56.905 58.645 -1.740 RESID 124 (M): CB 29.250 29.250 33.026 -3.776 RESID 124 (M): H 7.496 7.496 7.559 -0.063 RESID 125 (I): N 117.801 117.801 118.017 -0.216 RESID 125 (I): HA 3.409 3.409 3.883 -0.474 RESID 125 (I): CA 60.131 60.131 64.348 -4.217 RESID 125 (I): CB 33.240 33.240 38.420 -5.181 RESID 125 (I): H 7.762 7.762 7.523 0.239 RESID 126 (R): N 117.729 117.729 118.300 -0.571 RESID 126 (R): HA 3.883 3.883 3.957 -0.074 RESID 126 (R): CA 56.673 56.673 59.370 -2.697 RESID 126 (R): CB 29.478 29.478 30.010 -0.532 RESID 126 (R): H 8.055 8.055 8.654 -0.599 RESID 127 (E): N 117.539 117.539 117.024 0.515 RESID 127 (E): HA 3.861 3.861 4.127 -0.266 RESID 127 (E): CA 56.319 56.319 58.440 -2.121 RESID 127 (E): CB 26.286 26.286 29.255 -2.969 RESID 127 (E): H 7.700 7.700 7.695 0.005 RESID 128 (A): N 116.677 116.677 120.080 -3.403 RESID 128 (A): HA 4.500 4.500 4.472 0.028 RESID 128 (A): CA 48.205 48.205 51.721 -3.516 RESID 128 (A): CB 19.633 19.633 20.697 -1.064 RESID 128 (A): H 7.223 7.223 7.628 -0.405 RESID 129 (D): N 118.030 118.030 119.330 -1.300 RESID 129 (D): HA 4.460 4.460 4.909 -0.449 RESID 129 (D): CA 51.485 51.485 56.175 -4.689 RESID 129 (D): CB 38.195 38.195 41.163 -2.968 RESID 129 (D): H 7.895 7.895 8.416 -0.521 RESID 130 (I): N 127.693 127.693 126.856 0.837 RESID 130 (I): HA 3.797 3.797 4.046 -0.249 RESID 130 (I): CA 60.522 60.522 63.618 -3.096 RESID 130 (I): CB 36.090 36.090 38.664 -2.574 RESID 130 (I): H 8.148 8.148 9.210 -1.062 RESID 131 (D): N 116.409 116.409 118.023 -1.614 RESID 131 (D): HA 4.376 4.376 4.652 -0.276 RESID 131 (D): CA 51.187 51.187 54.829 -3.642 RESID 131 (D): CB 37.468 37.468 42.344 -4.876 RESID 131 (D): H 8.288 8.288 8.119 0.169 RESID 132 (G): N 108.363 108.363 108.926 -0.563 RESID 132 (G): CA 44.638 44.638 45.459 -0.821 RESID 132 (G): H 7.630 7.630 7.756 -0.126 RESID 133 (D): N 120.183 120.183 119.987 0.196 RESID 133 (D): HA 4.329 4.329 4.559 -0.230 RESID 133 (D): CA 50.942 50.942 55.200 -4.258 RESID 133 (D): CB 37.458 37.458 41.864 -4.406 RESID 133 (D): H 8.298 8.298 8.595 -0.297 RESID 134 (G): N 112.149 112.149 108.714 3.435 RESID 134 (G): CA 43.122 43.122 44.942 -1.820 RESID 134 (G): H 10.079 10.079 7.999 2.080 RESID 135 (Q): N 115.069 115.069 117.870 -2.801 RESID 135 (Q): HA 4.844 4.844 4.551 0.293 RESID 135 (Q): CA 50.454 50.454 54.536 -4.082 RESID 135 (Q): CB 30.614 30.614 31.772 -1.158 RESID 135 (Q): H 7.922 7.922 7.718 0.204 RESID 136 (V): N 125.107 125.107 126.564 -1.457 RESID 136 (V): HA 5.096 5.096 4.787 0.309 RESID 136 (V): CA 58.713 58.713 62.417 -3.704 RESID 136 (V): CB 31.416 31.416 32.813 -1.397 RESID 136 (V): H 9.046 9.046 8.365 0.681 RESID 137 (N): N 128.858 128.858 125.282 3.576 RESID 137 (N): HA 5.226 5.226 5.176 0.050 RESID 137 (N): CA 48.352 48.352 52.566 -4.214 RESID 137 (N): CB 35.640 35.640 40.400 -4.760 RESID 137 (N): H 9.458 9.458 9.211 0.247 RESID 138 (Y): N 118.481 118.481 120.799 -2.318 RESID 138 (Y): HA 3.603 3.603 4.613 -1.010 RESID 138 (Y): CA 59.669 59.669 63.255 -3.586 RESID 138 (Y): CB 37.572 37.572 38.042 -0.470 RESID 138 (Y): H 8.235 8.235 9.059 -0.824 RESID 139 (E): N 118.474 118.474 118.968 -0.494 RESID 139 (E): HA 3.868 3.868 4.159 -0.291 RESID 139 (E): CA 57.540 57.540 59.547 -2.007 RESID 139 (E): CB 26.274 26.274 28.948 -2.674 RESID 139 (E): H 8.067 8.067 9.121 -1.054 RESID 140 (E): N 119.279 119.279 118.841 0.438 RESID 140 (E): HA 3.880 3.880 4.253 -0.373 RESID 140 (E): CA 56.025 56.025 58.566 -2.541 RESID 140 (E): CB 26.274 26.274 29.801 -3.527 RESID 140 (E): H 8.742 8.742 8.623 0.119 RESID 141 (F): N 124.141 124.141 120.215 3.926 RESID 141 (F): HA 3.602 3.602 4.248 -0.646 RESID 141 (F): CA 59.447 59.447 60.579 -1.132 RESID 141 (F): CB 37.686 37.686 39.408 -1.722 RESID 141 (F): H 8.593 8.593 7.711 0.882 RESID 142 (V): N 118.383 118.383 117.758 0.625 RESID 142 (V): HA 2.986 2.986 3.649 -0.663 RESID 142 (V): CA 64.432 64.432 65.443 -1.011 RESID 142 (V): CB 28.908 28.908 32.039 -3.131 RESID 142 (V): H 8.776 8.776 8.239 0.537 RESID 143 (Q): N 119.891 119.891 119.643 0.248 RESID 143 (Q): HA 3.671 3.671 4.107 -0.436 RESID 143 (Q): CA 56.514 56.514 58.384 -1.870 RESID 143 (Q): CB 25.246 25.246 28.661 -3.415 RESID 143 (Q): H 7.787 7.787 7.874 -0.087 RESID 144 (M): N 118.429 118.429 116.294 2.135 RESID 144 (M): HA 3.892 3.892 4.290 -0.398 RESID 144 (M): CA 55.683 55.683 56.185 -0.502 RESID 144 (M): CB 28.110 28.110 31.504 -3.394 RESID 144 (M): H 7.450 7.450 7.646 -0.196 RESID 145 (M): N 114.145 114.145 114.994 -0.849 RESID 145 (M): HA 3.905 3.905 4.519 -0.614 RESID 145 (M): CA 53.630 53.630 57.604 -3.974 RESID 145 (M): CB 29.592 29.592 33.214 -3.622 RESID 145 (M): H 7.724 7.724 7.771 -0.047 RESID 146 (T): N 108.482 108.482 112.460 -3.978 RESID 146 (T): HA 4.170 4.170 4.405 -0.235 RESID 146 (T): CA 59.251 59.251 62.333 -3.082 RESID 146 (T): CB 67.896 67.896 70.088 -2.192 RESID 146 (T): H 7.700 7.700 7.407 0.293 RESID 147 (A): N 126.469 126.469 125.867 0.602 RESID 147 (A): HA 4.095 4.095 3.997 0.098 RESID 147 (A): CA 50.307 50.307 54.181 -3.874 RESID 147 (A): CB 16.336 16.336 18.927 -2.591 RESID 147 (A): H 7.291 7.291 8.695 -1.404 N HA C CA CB H RESID 4 (L): 3.178 -0.196 ----- -1.874 -1.700 0.414 RESID 5 (T): 2.949 -0.229 ----- -0.997 -2.811 0.875 RESID 6 (E): -0.886 -0.117 ----- -3.016 -3.150 0.072 RESID 7 (E): 1.285 -0.050 ----- -2.365 -2.495 0.170 RESID 8 (Q): 2.474 -0.191 ----- -1.489 -1.918 0.013 RESID 9 (I): -2.787 -0.700 ----- -0.500 -1.109 0.678 RESID 10 (A): -0.301 -0.178 ----- -1.858 -3.783 -0.647 RESID 11 (E): 3.748 -0.937 ----- -0.439 -4.136 -0.106 RESID 12 (F): -0.834 0.002 ----- -4.639 -5.112 -0.393 RESID 13 (K): 0.996 0.314 ----- -1.142 -2.046 1.280 RESID 14 (E): -0.305 -0.307 ----- -2.120 -2.936 -0.027 RESID 15 (A): -1.633 -0.067 ----- -2.074 -2.178 -1.156 RESID 16 (F): 0.634 -0.614 ----- -0.854 -3.619 0.251 RESID 17 (S): -3.633 -0.416 ----- -2.050 -3.122 0.434 RESID 18 (L): -0.032 -0.523 ----- -1.788 -3.806 -1.171 RESID 19 (F): 1.381 -0.685 ----- -0.871 -7.710 -0.366 RESID 20 (D): 0.318 0.049 ----- -2.421 -1.786 -0.922 RESID 21 (K): -1.209 -0.456 ----- -2.098 -2.920 -0.077 RESID 22 (D): -2.251 -0.127 ----- -3.630 -3.271 0.422 RESID 23 (G): 2.888 ----- ----- -1.431 ----- -0.112 RESID 24 (D): -0.265 -0.484 ----- -2.306 -3.388 0.412 RESID 25 (G): 2.321 ----- ----- -3.646 ----- 2.140 RESID 26 (T): -8.372 0.575 ----- -3.793 -1.189 -0.537 RESID 27 (I): -4.711 -0.669 ----- -0.151 -5.385 0.513 RESID 28 (T): -3.474 0.725 ----- -5.162 -1.474 -0.061 RESID 29 (T): -2.470 -0.038 ----- -1.690 -2.956 -0.138 RESID 30 (K): -2.197 0.047 ----- -3.183 -2.813 -1.107 RESID 31 (E): 2.305 -0.199 ----- 0.491 -3.620 -0.248 RESID 32 (L): -1.908 0.101 ----- -2.383 -2.412 -0.426 RESID 33 (G): 0.496 ----- ----- -2.136 ----- 0.629 RESID 34 (T): -0.547 -0.132 ----- -3.037 -2.732 0.135 RESID 35 (V): 1.333 -0.510 ----- -1.838 -2.180 0.527 RESID 36 (M): 0.330 -0.484 ----- 0.027 -6.172 0.368 RESID 37 (R): -0.066 -0.502 ----- -2.495 -2.865 0.049 RESID 38 (S): 2.327 -0.148 ----- -1.596 4.463 -0.192 RESID 39 (L): 1.279 0.022 ----- -3.842 -2.079 -0.241 RESID 40 (G): 0.355 ----- ----- -1.667 ----- -0.059 RESID 41 (Q): -2.885 -0.042 ----- -2.951 1.143 -0.048 RESID 42 (N): -5.615 -0.022 ----- -2.227 -2.717 -0.162 RESID 44 (T): -0.989 -0.260 ----- -1.393 -1.791 0.495 RESID 45 (E): 0.713 -0.296 ----- -1.716 -3.305 -0.151 RESID 46 (A): -1.767 -0.300 ----- -2.432 -2.999 0.666 RESID 47 (E): 1.049 -0.337 ----- -1.415 -2.956 -0.685 RESID 48 (L): -0.532 -0.258 ----- -2.012 -2.017 0.761 RESID 49 (Q): 0.288 -0.388 ----- -1.154 -2.172 0.321 RESID 50 (D): -1.025 -0.324 ----- -1.737 -3.907 0.232 RESID 51 (M): -0.113 -0.565 ----- -0.110 -2.972 -0.516 RESID 52 (I): -1.351 -0.387 ----- -2.025 -2.086 0.672 RESID 53 (N): 0.821 -0.185 ----- -2.979 -3.238 0.499 RESID 54 (E): -1.031 -0.230 ----- -2.009 -3.628 -0.066 RESID 55 (V): -5.185 0.156 ----- -4.575 -2.091 -0.492 RESID 56 (D): 1.381 -0.088 ----- -3.433 -2.511 0.394 RESID 57 (A): 3.439 -0.295 ----- -0.949 -4.172 0.043 RESID 58 (D): -4.362 -0.270 ----- -3.414 -5.081 0.621 RESID 59 (G): 0.528 ----- ----- -1.006 ----- -0.736 RESID 60 (N): 1.670 -0.020 ----- -1.603 -1.386 0.978 RESID 61 (G): 0.006 ----- ----- -3.271 ----- 1.837 RESID 62 (T): -0.507 -0.123 ----- -0.570 -5.273 0.115 RESID 63 (I): -3.107 -0.604 ----- 0.197 -4.348 -0.226 RESID 64 (D): -4.988 -0.397 ----- -4.868 -4.267 -0.130 RESID 65 (F): -0.564 -1.169 ----- -4.276 -3.188 -0.313 RESID 67 (E): 2.759 -0.383 ----- -0.318 -3.531 -0.262 RESID 68 (F): 2.350 -0.546 ----- -1.130 -1.596 0.847 RESID 69 (L): -1.656 -0.811 ----- -2.835 -3.010 1.302 RESID 70 (T): 1.119 -0.255 ----- -2.612 -2.634 -0.323 RESID 71 (M): 1.893 -0.337 ----- -2.507 -2.483 0.293 RESID 72 (M): -0.042 -0.525 ----- -3.893 -3.677 0.088 RESID 73 (A): -0.843 -0.374 ----- -2.103 -3.831 0.152 RESID 74 (R): 0.076 -0.429 ----- -1.597 -2.290 -0.533 RESID 75 (K): 0.368 -0.355 ----- -2.527 -5.840 -0.039 RESID 76 (M): 4.072 -0.562 ----- -2.739 -4.817 0.573 RESID 77 (K): 1.448 -0.229 ----- -1.565 -4.990 -0.142 RESID 78 (D): 5.075 -0.542 ----- -2.893 -1.946 0.298 RESID 79 (T): -2.816 -0.039 ----- -3.327 -0.651 0.160 RESID 80 (D): -1.887 0.010 ----- -4.333 -4.363 0.383 RESID 81 (S): -0.876 -0.262 ----- -3.393 -2.708 -0.307 RESID 82 (E): 0.807 -0.473 ----- -1.861 0.424 0.150 RESID 83 (E): 1.142 -0.241 ----- -2.037 0.041 -0.685 RESID 84 (E): -0.165 -0.499 ----- -2.207 -3.335 0.352 RESID 85 (I): 2.074 -0.385 ----- -1.345 -3.041 0.655 RESID 86 (R): 1.634 -0.137 ----- -2.177 -2.806 0.400 RESID 87 (E): -0.684 -0.416 ----- -2.085 -3.434 0.241 RESID 88 (A): -1.454 -0.290 ----- -2.485 -3.413 -0.496 RESID 89 (F): 0.695 -1.305 ----- -0.457 -2.110 0.954 RESID 90 (R): -2.935 -0.353 ----- -1.369 -2.430 0.142 RESID 91 (V): -0.476 -0.702 ----- -1.200 -3.892 -0.279 RESID 92 (F): -2.328 -0.339 ----- -2.102 -1.960 -1.014 RESID 93 (D): -3.246 0.220 ----- -5.569 -4.477 0.022 RESID 94 (K): 0.868 -0.245 ----- -2.163 -2.829 -0.221 RESID 95 (D): -4.835 -0.052 ----- -4.267 -3.540 -0.135 RESID 96 (G): 1.457 ----- ----- -1.779 ----- -0.624 RESID 97 (N): 0.943 -0.247 ----- -3.142 -4.121 0.102 RESID 98 (G): 5.546 ----- ----- -2.828 ----- 2.573 RESID 99 (Y): -2.988 -0.173 ----- -2.527 0.209 0.002 RESID 100 (I): 0.535 0.424 ----- -2.888 -0.824 1.730 RESID 101 (S): -0.107 0.094 ----- -4.631 -0.459 0.931 RESID 102 (A): -0.071 -0.257 ----- -2.003 -3.049 0.668 RESID 103 (A): 0.322 -0.293 ----- -1.367 -3.201 -0.080 RESID 104 (E): 0.011 -0.284 ----- -1.818 -3.146 0.071 RESID 105 (L): 0.592 -0.325 ----- -2.258 -2.859 -0.413 RESID 106 (R): -0.554 -0.133 ----- -3.146 0.851 1.156 RESID 107 (H): -0.249 -0.542 ----- -2.456 -2.960 -0.444 RESID 108 (V): -1.808 -0.126 ----- -1.800 -2.245 -0.739 RESID 109 (M): -3.458 0.178 ----- -5.447 -2.632 -0.259 RESID 110 (T): 3.357 -0.246 ----- -1.612 -2.153 0.276 RESID 111 (N): 4.696 -0.284 ----- -2.306 -3.326 0.662 RESID 112 (L): 0.625 0.010 ----- -3.819 -2.864 -0.282 RESID 113 (G): 2.210 ----- ----- -2.053 ----- -0.371 RESID 114 (E): -1.592 -0.221 ----- -3.168 -5.575 -0.534 RESID 115 (K): 3.116 -0.225 ----- -2.676 -3.118 0.201 RESID 116 (L): -0.595 -0.117 ----- -2.935 -2.479 -0.429 RESID 117 (T): -4.214 -0.059 ----- -4.075 -2.069 0.216 RESID 118 (D): 0.241 -0.395 ----- -2.649 -3.984 0.092 RESID 119 (E): 1.556 -0.359 ----- -0.336 -3.445 0.100 RESID 120 (E): 2.395 -0.360 ----- -1.505 -3.992 -0.869 RESID 121 (V): 7.296 -0.558 ----- 0.113 -3.364 0.700 RESID 122 (D): 1.040 -0.297 ----- -1.228 -1.953 -0.439 RESID 123 (E): 6.072 -0.563 ----- -0.281 -4.414 -0.134 RESID 124 (M): -1.521 -0.373 ----- -1.740 -3.776 -0.063 RESID 125 (I): -0.216 -0.474 ----- -4.217 -5.181 0.239 RESID 126 (R): -0.571 -0.074 ----- -2.697 -0.532 -0.599 RESID 127 (E): 0.515 -0.266 ----- -2.121 -2.969 0.005 RESID 128 (A): -3.403 0.028 ----- -3.516 -1.064 -0.405 RESID 129 (D): -1.300 -0.449 ----- -4.689 -2.968 -0.521 RESID 130 (I): 0.837 -0.249 ----- -3.096 -2.574 -1.062 RESID 131 (D): -1.614 -0.276 ----- -3.642 -4.876 0.169 RESID 132 (G): -0.563 ----- ----- -0.821 ----- -0.126 RESID 133 (D): 0.196 -0.230 ----- -4.258 -4.406 -0.297 RESID 134 (G): 3.435 ----- ----- -1.820 ----- 2.080 RESID 135 (Q): -2.801 0.293 ----- -4.082 -1.158 0.204 RESID 136 (V): -1.457 0.309 ----- -3.704 -1.397 0.681 RESID 137 (N): 3.576 0.050 ----- -4.214 -4.760 0.247 RESID 138 (Y): -2.318 -1.010 ----- -3.586 -0.470 -0.824 RESID 139 (E): -0.494 -0.291 ----- -2.007 -2.674 -1.054 RESID 140 (E): 0.438 -0.373 ----- -2.541 -3.527 0.119 RESID 141 (F): 3.926 -0.646 ----- -1.132 -1.722 0.882 RESID 142 (V): 0.625 -0.663 ----- -1.011 -3.131 0.537 RESID 143 (Q): 0.248 -0.436 ----- -1.870 -3.415 -0.087 RESID 144 (M): 2.135 -0.398 ----- -0.502 -3.394 -0.196 RESID 145 (M): -0.849 -0.614 ----- -3.974 -3.622 -0.047 RESID 146 (T): -3.978 -0.235 ----- -3.082 -2.192 0.293 RESID 147 (A): 0.602 0.098 ----- -3.874 -2.591 -1.404 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 143 Average Difference: 0.082 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 154 Average Difference: 0.218 +/- 0.320 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: 2.658 ppm Count: 143 Average Difference: 2.344 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 3.226 ppm Count: 132 Average Difference: 2.840 +/- 1.535 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 143 Average Difference: -0.069 +/- 0.650 ppm