For BMRB entry 25240: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 129.874 -3.854 RESID 2 (A): HA 4.207 4.207 4.604 -0.397 RESID 2 (A): C 177.605 177.605 176.556 1.049 RESID 2 (A): CA 52.442 52.442 51.577 0.865 RESID 2 (A): CB 19.135 19.135 19.228 -0.093 RESID 2 (A): H 8.306 8.306 8.613 -0.307 RESID 3 (S): N 115.214 115.214 113.972 1.242 RESID 3 (S): HA 4.282 4.282 4.115 0.167 RESID 3 (S): C 174.965 174.965 174.254 0.711 RESID 3 (S): CA 58.165 58.165 59.074 -0.909 RESID 3 (S): CB 64.003 64.003 61.797 2.206 RESID 3 (S): H 8.183 8.183 8.070 0.113 RESID 4 (G): N 110.858 110.858 110.437 0.421 RESID 4 (G): C 173.716 173.716 172.612 1.104 RESID 4 (G): CA 45.003 45.003 44.800 0.203 RESID 4 (G): H 8.279 8.279 8.422 -0.143 RESID 5 (V): N 119.961 119.961 122.569 -2.608 RESID 5 (V): HA 4.128 4.128 4.741 -0.613 RESID 5 (V): C 176.275 176.275 176.050 0.225 RESID 5 (V): CA 62.172 62.172 60.576 1.596 RESID 5 (V): CB 32.641 32.641 34.667 -2.026 RESID 5 (V): H 7.672 7.672 7.929 -0.257 RESID 6 (T): N 115.480 115.480 123.545 -8.065 RESID 6 (T): HA 4.487 4.487 4.527 -0.040 RESID 6 (T): C 173.252 173.252 173.371 -0.119 RESID 6 (T): CA 59.882 59.882 61.941 -2.059 RESID 6 (T): CB 71.328 71.328 69.774 1.554 RESID 6 (T): H 7.756 7.756 8.377 -0.621 RESID 7 (V): N 120.262 120.262 127.718 -7.456 RESID 7 (V): HA 4.079 4.079 4.187 -0.108 RESID 7 (V): C 176.215 176.215 175.960 0.255 RESID 7 (V): CA 62.057 62.057 61.462 0.595 RESID 7 (V): CB 33.557 33.557 31.659 1.898 RESID 7 (V): H 8.447 8.447 8.629 -0.182 RESID 8 (S): N 124.247 124.247 122.677 1.570 RESID 8 (S): HA 4.271 4.271 4.430 -0.159 RESID 8 (S): C 175.892 175.892 175.240 0.652 RESID 8 (S): CA 58.738 58.738 58.712 0.026 RESID 8 (S): CB 64.003 64.003 63.951 0.052 RESID 8 (S): H 8.816 8.816 8.844 -0.028 RESID 9 (D): N 125.176 125.176 123.662 1.514 RESID 9 (D): HA 4.309 4.309 4.432 -0.123 RESID 9 (D): C 178.492 178.492 177.784 0.708 RESID 9 (D): CA 57.937 57.937 57.094 0.843 RESID 9 (D): CB 40.195 40.195 40.519 -0.324 RESID 9 (D): H 9.033 9.033 8.897 0.136 RESID 10 (V): N 117.738 117.738 118.969 -1.231 RESID 10 (V): HA 4.094 4.094 3.766 0.328 RESID 10 (V): C 179.439 179.439 177.454 1.985 RESID 10 (V): CA 64.575 64.575 66.496 -1.921 RESID 10 (V): CB 31.496 31.496 31.267 0.229 RESID 10 (V): H 8.078 8.078 8.014 0.064 RESID 11 (C): N 121.775 121.775 117.608 4.167 RESID 11 (C): HA 3.914 3.914 4.413 -0.499 RESID 11 (C): C 176.094 176.094 176.667 -0.573 RESID 11 (C): CA 63.774 63.774 62.242 1.532 RESID 11 (C): CB 27.032 27.032 27.031 0.001 RESID 11 (C): H 7.922 7.922 7.889 0.033 RESID 12 (K): N 117.392 117.392 121.286 -3.894 RESID 12 (K): HA 3.914 3.914 4.093 -0.179 RESID 12 (K): C 179.097 179.097 178.500 0.597 RESID 12 (K): CA 59.768 59.768 60.206 -0.438 RESID 12 (K): CB 31.954 31.954 32.456 -0.502 RESID 12 (K): H 7.010 7.010 7.788 -0.778 RESID 13 (T): N 114.683 114.683 115.096 -0.413 RESID 13 (T): HA 3.951 3.951 4.281 -0.330 RESID 13 (T): C 177.424 177.424 176.811 0.613 RESID 13 (T): CA 66.063 66.063 66.106 -0.043 RESID 13 (T): CB 67.666 67.666 68.679 -1.013 RESID 13 (T): H 8.309 8.309 8.120 0.189 RESID 14 (T): N 118.012 118.012 118.605 -0.593 RESID 14 (T): HA 4.015 4.015 3.878 0.137 RESID 14 (T): C 176.316 176.316 175.767 0.549 RESID 14 (T): CA 67.208 67.208 66.862 0.346 RESID 14 (T): CB 62.515 62.515 68.618 -6.103 RESID 14 (T): H 8.138 8.138 7.679 0.459 RESID 15 (Y): N 120.840 120.840 123.140 -2.300 RESID 15 (Y): HA 4.137 4.137 4.098 0.039 RESID 15 (Y): C 177.081 177.081 176.958 0.123 RESID 15 (Y): CA 60.684 60.684 61.911 -1.227 RESID 15 (Y): CB 38.364 38.364 38.452 -0.088 RESID 15 (Y): H 7.740 7.740 8.079 -0.339 RESID 16 (E): N 120.605 120.605 117.744 2.861 RESID 16 (E): HA 3.535 3.535 3.923 -0.388 RESID 16 (E): C 178.673 178.673 179.101 -0.428 RESID 16 (E): CA 59.997 59.997 59.338 0.659 RESID 16 (E): CB 28.749 28.749 29.014 -0.265 RESID 16 (E): H 8.182 8.182 8.780 -0.599 RESID 17 (E): N 117.384 117.384 120.246 -2.862 RESID 17 (E): HA 4.121 4.121 4.074 0.047 RESID 17 (E): C 179.399 179.399 178.920 0.479 RESID 17 (E): CA 58.852 58.852 58.700 0.152 RESID 17 (E): CB 29.436 29.436 29.692 -0.256 RESID 17 (E): H 7.839 7.839 7.572 0.267 RESID 18 (I): N 118.004 118.004 119.121 -1.117 RESID 18 (I): HA 3.533 3.533 3.909 -0.376 RESID 18 (I): C 177.081 177.081 176.750 0.331 RESID 18 (I): CA 66.292 66.292 63.427 2.865 RESID 18 (I): CB 38.478 38.478 38.015 0.463 RESID 18 (I): H 7.558 7.558 8.081 -0.523 RESID 19 (K): N 121.213 121.213 117.537 3.676 RESID 19 (K): HA 3.649 3.649 4.056 -0.407 RESID 19 (K): C 176.719 176.719 177.104 -0.385 RESID 19 (K): CA 59.081 59.081 57.996 1.085 RESID 19 (K): CB 33.213 33.213 32.262 0.951 RESID 19 (K): H 8.387 8.387 7.947 0.440 RESID 20 (K): N 115.307 115.307 118.959 -3.652 RESID 20 (K): HA 4.121 4.121 4.313 -0.192 RESID 20 (K): C 178.008 178.008 177.289 0.719 RESID 20 (K): CA 57.937 57.937 57.779 0.158 RESID 20 (K): CB 32.755 32.755 32.941 -0.186 RESID 20 (K): H 8.608 8.608 7.246 1.362 RESID 21 (D): N 113.556 113.556 117.773 -4.217 RESID 21 (D): HA 4.621 4.621 4.679 -0.058 RESID 21 (D): C 175.147 175.147 175.500 -0.353 RESID 21 (D): CA 54.732 54.732 53.950 0.782 RESID 21 (D): CB 42.713 42.713 41.972 0.741 RESID 21 (D): H 6.395 6.395 8.087 -1.692 RESID 22 (K): N 116.543 116.543 114.838 1.705 RESID 22 (K): HA 3.781 3.781 3.949 -0.168 RESID 22 (K): C 176.900 176.900 176.000 0.900 RESID 22 (K): CA 57.364 57.364 57.547 -0.183 RESID 22 (K): CB 28.864 28.864 30.185 -1.321 RESID 22 (K): H 7.402 7.402 8.290 -0.888 RESID 23 (K): N 114.417 114.417 117.411 -2.994 RESID 23 (K): HA 3.554 3.554 4.358 -0.804 RESID 23 (K): C 175.106 175.106 176.120 -1.014 RESID 23 (K): CA 58.623 58.623 55.910 2.713 RESID 23 (K): CB 34.015 34.015 32.488 1.527 RESID 23 (K): H 7.512 7.512 8.014 -0.502 RESID 24 (H): N 108.361 108.361 117.020 -8.659 RESID 24 (H): HA 3.788 3.788 4.628 -0.840 RESID 24 (H): C 175.308 175.308 174.004 1.304 RESID 24 (H): CA 51.298 51.298 55.250 -3.952 RESID 24 (H): CB 32.412 32.412 28.460 3.952 RESID 24 (H): H 6.099 6.099 8.000 -1.901 RESID 25 (R): N 120.707 120.707 121.331 -0.624 RESID 25 (R): HA 4.108 4.108 4.046 0.062 RESID 25 (R): C 173.091 173.091 175.333 -2.242 RESID 25 (R): CA 55.189 55.189 58.464 -3.275 RESID 25 (R): CB 30.581 30.581 31.059 -0.478 RESID 25 (R): H 8.066 8.066 8.267 -0.201 RESID 26 (Y): N 106.634 106.634 109.378 -2.744 RESID 26 (Y): HA 5.066 5.066 5.451 -0.385 RESID 26 (Y): C 172.224 172.224 173.457 -1.233 RESID 26 (Y): CA 54.732 54.732 54.722 0.009 RESID 26 (Y): CB 41.111 41.111 40.306 0.805 RESID 26 (Y): H 6.515 6.515 7.561 -1.046 RESID 27 (V): N 116.941 116.941 123.360 -6.419 RESID 27 (V): HA 4.763 4.763 4.383 0.380 RESID 27 (V): C 173.514 173.514 173.603 -0.089 RESID 27 (V): CA 59.310 59.310 59.345 -0.035 RESID 27 (V): CB 36.189 36.189 34.460 1.729 RESID 27 (V): H 8.843 8.843 8.504 0.339 RESID 28 (I): N 125.708 125.708 130.656 -4.948 RESID 28 (I): HA 5.041 5.041 4.717 0.324 RESID 28 (I): C 175.590 175.590 174.982 0.608 RESID 28 (I): CA 58.394 58.394 59.788 -1.394 RESID 28 (I): CB 38.135 38.135 37.724 0.411 RESID 28 (I): H 8.915 8.915 8.871 0.044 RESID 29 (F): N 125.649 125.649 126.691 -1.042 RESID 29 (F): HA 5.860 5.860 5.075 0.785 RESID 29 (F): C 173.958 173.958 175.714 -1.756 RESID 29 (F): CA 55.991 55.991 57.342 -1.351 RESID 29 (F): CB 42.599 42.599 40.574 2.025 RESID 29 (F): H 9.597 9.597 8.996 0.601 RESID 30 (Y): N 120.134 120.134 121.973 -1.839 RESID 30 (Y): HA 5.383 5.383 5.095 0.288 RESID 30 (Y): C 176.840 176.840 174.422 2.418 RESID 30 (Y): CA 54.503 54.503 56.803 -2.300 RESID 30 (Y): CB 42.027 42.027 43.714 -1.687 RESID 30 (Y): H 9.556 9.556 9.416 0.140 RESID 31 (I): N 118.577 118.577 122.947 -4.370 RESID 31 (I): HA 4.081 4.081 4.660 -0.579 RESID 31 (I): C 174.562 174.562 174.529 0.033 RESID 31 (I): CA 61.141 61.141 60.700 0.441 RESID 31 (I): CB 37.105 37.105 39.867 -2.762 RESID 31 (I): H 8.475 8.475 8.641 -0.166 RESID 32 (R): N 132.544 132.544 130.051 2.493 RESID 32 (R): HA 4.257 4.257 4.558 -0.301 RESID 32 (R): C 176.557 176.557 175.635 0.922 RESID 32 (R): CA 55.304 55.304 55.558 -0.254 RESID 32 (R): CB 31.496 31.496 31.590 -0.094 RESID 32 (R): H 8.994 8.994 9.205 -0.211 RESID 33 (D): N 128.042 128.042 127.097 0.945 RESID 33 (D): HA 4.257 4.257 4.338 -0.081 RESID 33 (D): C 173.615 173.615 175.353 -1.738 RESID 33 (D): CA 55.876 55.876 55.945 -0.069 RESID 33 (D): CB 39.966 39.966 39.772 0.194 RESID 33 (D): H 9.442 9.442 9.269 0.173 RESID 34 (E): N 108.952 108.952 110.515 -1.563 RESID 34 (E): HA 4.533 4.533 3.883 0.650 RESID 34 (E): C 174.844 174.844 175.139 -0.295 RESID 34 (E): CA 58.394 58.394 58.160 0.234 RESID 34 (E): CB 27.605 27.605 28.047 -0.442 RESID 34 (E): H 8.532 8.532 8.762 -0.230 RESID 35 (K): N 114.285 114.285 110.583 3.702 RESID 35 (K): HA 4.533 4.533 4.676 -0.143 RESID 35 (K): C 175.530 175.530 175.059 0.471 RESID 35 (K): CA 57.364 57.364 56.113 1.251 RESID 35 (K): CB 36.533 36.533 35.189 1.344 RESID 35 (K): H 7.911 7.911 8.092 -0.181 RESID 36 (Q): N 118.851 118.851 118.016 0.835 RESID 36 (Q): HA 5.027 5.027 5.167 -0.140 RESID 36 (Q): C 174.139 174.139 174.364 -0.225 RESID 36 (Q): CA 54.503 54.503 54.187 0.316 RESID 36 (Q): CB 33.213 33.213 34.214 -1.001 RESID 36 (Q): H 7.483 7.483 8.353 -0.870 RESID 37 (I): N 127.682 127.682 120.699 6.983 RESID 37 (I): HA 4.295 4.295 4.576 -0.281 RESID 37 (I): C 173.333 173.333 174.860 -1.527 RESID 37 (I): CA 62.286 62.286 60.740 1.546 RESID 37 (I): CB 38.021 38.021 39.178 -1.157 RESID 37 (I): H 9.208 9.208 9.041 0.167 RESID 38 (D): N 128.702 128.702 128.197 0.505 RESID 38 (D): HA 5.037 5.037 5.056 -0.019 RESID 38 (D): C 175.147 175.147 174.426 0.721 RESID 38 (D): CA 51.870 51.870 52.331 -0.461 RESID 38 (D): CB 45.918 45.918 45.639 0.279 RESID 38 (D): H 9.380 9.380 9.310 0.070 RESID 39 (V): N 122.387 122.387 121.696 0.691 RESID 39 (V): HA 3.867 3.867 4.398 -0.531 RESID 39 (V): C 175.268 175.268 175.337 -0.069 RESID 39 (V): CA 63.888 63.888 62.252 1.636 RESID 39 (V): CB 33.671 33.671 33.150 0.521 RESID 39 (V): H 8.769 8.769 8.586 0.183 RESID 40 (E): N 128.576 128.576 127.328 1.248 RESID 40 (E): HA 4.267 4.267 4.597 -0.330 RESID 40 (E): C 175.711 175.711 176.117 -0.406 RESID 40 (E): CA 57.708 57.708 55.982 1.726 RESID 40 (E): CB 32.755 32.755 31.363 1.392 RESID 40 (E): H 9.512 9.512 8.691 0.821 RESID 41 (T): N 111.962 111.962 116.574 -4.612 RESID 41 (T): HA 4.423 4.423 4.546 -0.123 RESID 41 (T): C 171.559 171.559 172.114 -0.555 RESID 41 (T): CA 61.256 61.256 62.203 -0.947 RESID 41 (T): CB 71.901 71.901 71.211 0.690 RESID 41 (T): H 7.277 7.277 7.780 -0.503 RESID 42 (V): N 123.660 123.660 119.981 3.679 RESID 42 (V): HA 4.243 4.243 4.822 -0.579 RESID 42 (V): C 173.877 173.877 174.117 -0.240 RESID 42 (V): CA 60.684 60.684 59.395 1.289 RESID 42 (V): CB 34.015 34.015 35.498 -1.483 RESID 42 (V): H 8.264 8.264 8.412 -0.148 RESID 43 (A): N 126.970 126.970 126.507 0.463 RESID 43 (A): HA 4.436 4.436 4.417 0.019 RESID 43 (A): C 176.759 176.759 173.680 3.079 RESID 43 (A): CA 50.153 50.153 51.430 -1.277 RESID 43 (A): CB 20.737 20.737 22.038 -1.301 RESID 43 (A): H 7.420 7.420 8.248 -0.828 RESID 44 (D): N 120.831 120.831 118.900 1.931 RESID 44 (D): HA 4.575 4.575 4.705 -0.130 RESID 44 (D): C 175.771 175.771 176.445 -0.674 RESID 44 (D): CA 54.159 54.159 52.381 1.778 RESID 44 (D): CB 41.798 41.798 42.754 -0.956 RESID 44 (D): H 8.285 8.285 8.315 -0.030 RESID 45 (R): N 118.015 118.015 120.500 -2.485 RESID 45 (R): HA 3.560 3.560 4.242 -0.682 RESID 45 (R): C 175.764 175.764 176.205 -0.441 RESID 45 (R): CA 56.792 56.792 58.083 -1.291 RESID 45 (R): CB 30.008 30.008 29.317 0.691 RESID 45 (R): H 8.020 8.020 8.556 -0.536 RESID 46 (N): N 113.620 113.620 118.674 -5.054 RESID 46 (N): HA 4.654 4.654 4.567 0.087 RESID 46 (N): C 175.090 175.090 174.483 0.607 RESID 46 (N): CA 52.900 52.900 53.978 -1.078 RESID 46 (N): CB 37.792 37.792 38.755 -0.963 RESID 46 (N): H 8.184 8.184 8.126 0.059 RESID 47 (A): N 124.076 124.076 122.170 1.906 RESID 47 (A): HA 4.207 4.207 5.155 -0.948 RESID 47 (A): C 176.472 176.472 176.108 0.364 RESID 47 (A): CA 53.015 53.015 50.309 2.706 RESID 47 (A): CB 20.966 20.966 21.317 -0.351 RESID 47 (A): H 7.515 7.515 7.506 0.009 RESID 48 (E): N 117.871 117.871 121.685 -3.814 RESID 48 (E): HA 4.778 4.778 4.436 0.342 RESID 48 (E): C 178.259 178.259 176.912 1.347 RESID 48 (E): CA 54.732 54.732 54.590 0.142 RESID 48 (E): CB 32.755 32.755 30.855 1.900 RESID 48 (E): H 8.327 8.327 8.534 -0.207 RESID 49 (Y): N 122.704 122.704 120.054 2.650 RESID 49 (Y): HA 3.835 3.835 4.283 -0.448 RESID 49 (Y): C 176.809 176.809 177.718 -0.909 RESID 49 (Y): CA 62.744 62.744 62.437 0.307 RESID 49 (Y): CB 38.250 38.250 37.723 0.527 RESID 49 (Y): H 9.164 9.164 8.826 0.338 RESID 50 (D): N 114.152 114.152 120.115 -5.963 RESID 50 (D): HA 4.137 4.137 4.512 -0.375 RESID 50 (D): C 178.832 178.832 178.780 0.052 RESID 50 (D): CA 57.364 57.364 58.435 -1.071 RESID 50 (D): CB 39.737 39.737 39.932 -0.195 RESID 50 (D): H 8.516 8.516 8.873 -0.357 RESID 51 (Q): N 120.262 120.262 118.997 1.265 RESID 51 (Q): HA 3.912 3.912 4.162 -0.250 RESID 51 (Q): C 177.180 177.180 178.517 -1.337 RESID 51 (Q): CA 58.852 58.852 58.741 0.111 RESID 51 (Q): CB 28.864 28.864 28.616 0.249 RESID 51 (Q): H 7.290 7.290 8.401 -1.111 RESID 52 (F): N 121.864 121.864 122.114 -0.250 RESID 52 (F): HA 3.247 3.247 4.238 -0.991 RESID 52 (F): C 175.697 175.697 176.996 -1.299 RESID 52 (F): CA 60.569 60.569 61.283 -0.714 RESID 52 (F): CB 38.593 38.593 39.232 -0.639 RESID 52 (F): H 6.926 6.926 8.486 -1.560 RESID 53 (L): N 116.512 116.512 119.678 -3.166 RESID 53 (L): HA 3.193 3.193 3.929 -0.736 RESID 53 (L): C 179.877 179.877 179.151 0.726 RESID 53 (L): CA 56.449 56.449 58.407 -1.958 RESID 53 (L): CB 41.340 41.340 40.852 0.488 RESID 53 (L): H 7.382 7.382 8.728 -1.346 RESID 54 (E): N 119.308 119.308 118.512 0.796 RESID 54 (E): HA 3.658 3.658 3.996 -0.338 RESID 54 (E): C 179.371 179.371 179.071 0.300 RESID 54 (E): CA 59.244 59.244 59.254 -0.010 RESID 54 (E): CB 28.978 28.978 29.339 -0.361 RESID 54 (E): H 7.275 7.275 8.223 -0.948 RESID 55 (D): N 119.986 119.986 119.568 0.418 RESID 55 (D): HA 4.313 4.313 4.409 -0.096 RESID 55 (D): C 179.573 179.573 178.571 1.002 RESID 55 (D): CA 57.364 57.364 57.263 0.101 RESID 55 (D): CB 40.195 40.195 41.060 -0.866 RESID 55 (D): H 8.354 8.354 7.781 0.573 RESID 56 (I): N 121.615 121.615 119.254 2.361 RESID 56 (I): HA 3.473 3.473 3.507 -0.034 RESID 56 (I): C 173.674 173.674 177.611 -3.937 RESID 56 (I): CA 64.461 64.461 63.134 1.327 RESID 56 (I): CB 36.762 36.762 36.365 0.397 RESID 56 (I): H 8.093 8.093 7.557 0.536 RESID 57 (Q): N 113.032 113.032 116.616 -3.584 RESID 57 (Q): HA 4.147 4.147 4.070 0.077 RESID 57 (Q): C 178.899 178.899 177.158 1.741 RESID 57 (Q): CA 55.991 55.991 57.830 -1.839 RESID 57 (Q): CB 31.954 31.954 28.434 3.520 RESID 57 (Q): H 6.377 6.377 7.509 -1.132 RESID 58 (K): N 122.152 122.152 118.616 3.536 RESID 58 (K): HA 3.842 3.842 4.120 -0.278 RESID 58 (K): C 176.674 176.674 178.193 -1.519 RESID 58 (K): CA 59.424 59.424 58.411 1.013 RESID 58 (K): CB 32.069 32.069 32.636 -0.567 RESID 58 (K): H 7.280 7.280 7.502 -0.222 RESID 59 (C): N 116.543 116.543 117.872 -1.329 RESID 59 (C): HA 4.146 4.146 4.288 -0.142 RESID 59 (C): C 175.056 175.056 175.459 -0.403 RESID 59 (C): CA 58.623 58.623 60.036 -1.413 RESID 59 (C): CB 26.918 26.918 27.874 -0.956 RESID 59 (C): H 7.784 7.784 7.847 -0.063 RESID 60 (G): N 109.550 109.550 107.247 2.303 RESID 60 (G): CA 42.318 42.318 44.957 -2.639 RESID 60 (G): H 7.542 7.542 7.551 -0.009 RESID 61 (P): HA 4.228 4.228 4.488 -0.260 RESID 61 (P): C 177.079 177.079 177.565 -0.486 RESID 61 (P): CA 64.117 64.117 64.003 0.114 RESID 61 (P): CB 31.496 31.496 32.480 -0.984 RESID 62 (G): N 106.490 106.490 107.286 -0.796 RESID 62 (G): C 174.011 174.011 173.118 0.893 RESID 62 (G): CA 45.117 45.117 44.377 0.740 RESID 62 (G): H 8.479 8.479 8.193 0.286 RESID 63 (E): N 119.465 119.465 120.207 -0.742 RESID 63 (E): HA 4.298 4.298 4.712 -0.414 RESID 63 (E): C 173.775 173.775 174.453 -0.678 RESID 63 (E): CA 54.961 54.961 54.101 0.860 RESID 63 (E): CB 33.557 33.557 33.897 -0.340 RESID 63 (E): H 7.001 7.001 7.791 -0.790 RESID 64 (C): N 111.402 111.402 118.712 -7.310 RESID 64 (C): HA 4.509 4.509 4.487 0.022 RESID 64 (C): C 173.371 173.371 174.010 -0.639 RESID 64 (C): CA 55.647 55.647 58.257 -2.610 RESID 64 (C): CB 31.267 31.267 27.256 4.011 RESID 64 (C): H 6.622 6.622 8.710 -2.088 RESID 65 (R): N 117.835 117.835 122.139 -4.304 RESID 65 (R): HA 4.674 4.674 4.954 -0.280 RESID 65 (R): C 174.820 174.820 175.161 -0.341 RESID 65 (R): CA 53.587 53.587 54.058 -0.471 RESID 65 (R): CB 39.737 39.737 34.750 4.987 RESID 65 (R): H 8.621 8.621 8.424 0.197 RESID 66 (Y): N 114.314 114.314 117.801 -3.487 RESID 66 (Y): HA 6.075 6.075 5.704 0.371 RESID 66 (Y): C 176.068 176.068 176.043 0.025 RESID 66 (Y): CA 54.846 54.846 56.469 -1.623 RESID 66 (Y): CB 41.798 41.798 44.139 -2.341 RESID 66 (Y): H 8.256 8.256 9.339 -1.083 RESID 67 (G): N 107.717 107.717 107.982 -0.265 RESID 67 (G): C 170.135 170.135 172.136 -2.001 RESID 67 (G): CA 45.575 45.575 45.503 0.072 RESID 67 (G): H 9.831 9.831 8.814 1.017 RESID 68 (L): N 127.494 127.494 127.920 -0.426 RESID 68 (L): HA 5.494 5.494 5.746 -0.252 RESID 68 (L): C 173.674 173.674 174.507 -0.833 RESID 68 (L): CA 53.324 53.324 53.439 -0.115 RESID 68 (L): CB 47.177 47.177 44.791 2.386 RESID 68 (L): H 9.391 9.391 8.811 0.580 RESID 69 (F): N 126.775 126.775 129.229 -2.454 RESID 69 (F): HA 4.503 4.503 5.518 -1.015 RESID 69 (F): C 172.629 172.629 173.914 -1.285 RESID 69 (F): CA 56.334 56.334 54.841 1.493 RESID 69 (F): CB 43.744 43.744 43.038 0.707 RESID 69 (F): H 8.017 8.017 9.437 -1.420 RESID 70 (D): N 126.639 126.639 130.190 -3.551 RESID 70 (D): HA 4.791 4.791 5.632 -0.841 RESID 70 (D): C 172.764 172.764 174.935 -2.171 RESID 70 (D): CA 53.129 53.129 52.682 0.447 RESID 70 (D): CB 40.653 40.653 42.948 -2.295 RESID 70 (D): H 7.087 7.087 8.775 -1.688 RESID 71 (F): N 129.107 129.107 122.045 7.062 RESID 71 (F): HA 4.696 4.696 5.245 -0.549 RESID 71 (F): C 174.315 174.315 173.501 0.814 RESID 71 (F): CA 58.852 58.852 56.065 2.787 RESID 71 (F): CB 42.713 42.713 42.019 0.694 RESID 71 (F): H 8.656 8.656 8.414 0.242 RESID 72 (E): N 126.483 126.483 121.723 4.760 RESID 72 (E): HA 5.151 5.151 4.506 0.645 RESID 72 (E): C 175.090 175.090 175.194 -0.104 RESID 72 (E): CA 54.732 54.732 56.159 -1.427 RESID 72 (E): CB 31.840 31.840 29.385 2.455 RESID 72 (E): H 8.134 8.134 8.838 -0.704 RESID 73 (Y): N 120.527 120.527 126.749 -6.222 RESID 73 (Y): HA 4.675 4.675 4.854 -0.179 RESID 73 (Y): C 172.966 172.966 175.018 -2.052 RESID 73 (Y): CA 55.991 55.991 57.589 -1.598 RESID 73 (Y): CB 39.509 39.509 41.394 -1.885 RESID 73 (Y): H 8.504 8.504 9.041 -0.537 RESID 74 (M): N 118.604 118.604 125.949 -7.345 RESID 74 (M): HA 4.729 4.729 4.993 -0.264 RESID 74 (M): C 176.000 176.000 174.674 1.326 RESID 74 (M): CA 53.930 53.930 54.886 -0.956 RESID 74 (M): CB 32.412 32.412 32.594 -0.182 RESID 74 (M): H 8.752 8.752 8.546 0.206 RESID 75 (H): N 123.810 123.810 125.861 -2.051 RESID 75 (H): HA 4.675 4.675 4.986 -0.311 RESID 75 (H): C 174.112 174.112 174.111 0.001 RESID 75 (H): CA 55.762 55.762 54.670 1.091 RESID 75 (H): CB 32.755 32.755 32.053 0.702 RESID 75 (H): H 8.902 8.902 8.996 -0.094 RESID 76 (Q): N 125.324 125.324 126.565 -1.241 RESID 76 (Q): HA 4.296 4.296 4.553 -0.257 RESID 76 (Q): C 175.056 175.056 174.273 0.783 RESID 76 (Q): CA 55.189 55.189 54.773 0.416 RESID 76 (Q): CB 29.551 29.551 30.913 -1.362 RESID 76 (Q): H 8.292 8.292 8.791 -0.499 RESID 77 (C): N 123.013 123.013 119.842 3.171 RESID 77 (C): HA 4.296 4.296 4.647 -0.351 RESID 77 (C): C 174.719 174.719 174.552 0.167 RESID 77 (C): CA 58.738 58.738 58.455 0.283 RESID 77 (C): CB 27.948 27.948 30.551 -2.603 RESID 77 (C): H 8.420 8.420 8.275 0.145 RESID 78 (Q): N 123.960 123.960 121.187 2.773 RESID 78 (Q): HA 4.100 4.100 3.940 0.160 RESID 78 (Q): C 176.910 176.910 175.733 1.177 RESID 78 (Q): CA 57.021 57.021 57.184 -0.163 RESID 78 (Q): CB 28.635 28.635 27.202 1.433 RESID 78 (Q): H 8.658 8.658 9.174 -0.516 RESID 79 (G): N 111.173 111.173 103.897 7.276 RESID 79 (G): C 174.315 174.315 174.185 0.130 RESID 79 (G): CA 45.460 45.460 45.595 -0.135 RESID 79 (G): H 8.636 8.636 8.473 0.163 RESID 80 (T): N 111.761 111.761 117.951 -6.190 RESID 80 (T): HA 4.483 4.483 4.432 0.051 RESID 80 (T): C 174.483 174.483 174.051 0.432 RESID 80 (T): CA 60.912 60.912 61.915 -1.003 RESID 80 (T): CB 70.413 70.413 69.372 1.041 RESID 80 (T): H 7.730 7.730 7.903 -0.173 RESID 81 (S): N 116.277 116.277 123.601 -7.324 RESID 81 (S): HA 3.810 3.810 4.630 -0.820 RESID 81 (S): C 174.517 174.517 175.343 -0.826 RESID 81 (S): CA 58.738 58.738 56.703 2.034 RESID 81 (S): CB 63.545 63.545 62.046 1.499 RESID 81 (S): H 8.312 8.312 9.042 -0.730 RESID 82 (E): N 121.911 121.911 122.128 -0.217 RESID 82 (E): HA 4.249 4.249 4.186 0.063 RESID 82 (E): C 176.202 176.202 176.644 -0.442 RESID 82 (E): CA 56.449 56.449 56.755 -0.306 RESID 82 (E): CB 30.695 30.695 29.652 1.043 RESID 82 (E): H 8.058 8.058 8.106 -0.048 RESID 83 (S): N 117.340 117.340 114.193 3.147 RESID 83 (S): HA 4.292 4.292 4.258 0.034 RESID 83 (S): C 174.146 174.146 173.194 0.952 RESID 83 (S): CA 58.165 58.165 58.705 -0.540 RESID 83 (S): CB 64.461 64.461 62.439 2.022 RESID 83 (S): H 8.355 8.355 8.187 0.168 RESID 84 (S): N 117.340 117.340 118.242 -0.902 RESID 84 (S): HA 4.734 4.734 4.317 0.417 RESID 84 (S): C 173.236 173.236 174.592 -1.356 RESID 84 (S): CA 57.708 57.708 58.735 -1.027 RESID 84 (S): CB 64.919 64.919 63.424 1.495 RESID 84 (S): H 8.435 8.435 8.582 -0.147 RESID 85 (K): N 123.283 123.283 129.942 -6.659 RESID 85 (K): HA 4.455 4.455 4.364 0.091 RESID 85 (K): C 176.236 176.236 175.654 0.582 RESID 85 (K): CA 56.677 56.677 56.706 -0.029 RESID 85 (K): CB 32.755 32.755 32.730 0.025 RESID 85 (K): H 8.274 8.274 8.520 -0.246 RESID 86 (K): N 125.176 125.176 128.631 -3.455 RESID 86 (K): HA 4.305 4.305 4.584 -0.279 RESID 86 (K): C 174.753 174.753 175.211 -0.458 RESID 86 (K): CA 54.388 54.388 54.523 -0.135 RESID 86 (K): CB 34.358 34.358 34.565 -0.207 RESID 86 (K): H 8.590 8.590 8.965 -0.375 RESID 87 (Q): N 118.903 118.903 126.913 -8.010 RESID 87 (Q): HA 5.169 5.169 4.627 0.542 RESID 87 (Q): C 175.562 175.562 175.320 0.242 RESID 87 (Q): CA 54.617 54.617 55.466 -0.849 RESID 87 (Q): CB 30.695 30.695 28.473 2.223 RESID 87 (Q): H 7.946 7.946 8.696 -0.750 RESID 88 (K): N 124.114 124.114 124.548 -0.434 RESID 88 (K): HA 4.638 4.638 4.381 0.257 RESID 88 (K): C 174.449 174.449 174.275 0.174 RESID 88 (K): CA 55.418 55.418 54.608 0.810 RESID 88 (K): CB 36.876 36.876 35.460 1.416 RESID 88 (K): H 9.258 9.258 8.797 0.461 RESID 89 (L): N 123.968 123.968 122.298 1.670 RESID 89 (L): HA 5.120 5.120 5.605 -0.485 RESID 89 (L): C 176.843 176.843 176.093 0.750 RESID 89 (L): CA 54.617 54.617 53.695 0.922 RESID 89 (L): CB 43.972 43.972 43.680 0.292 RESID 89 (L): H 8.318 8.318 8.290 0.028 RESID 90 (F): N 118.366 118.366 121.373 -3.007 RESID 90 (F): HA 5.447 5.447 5.349 0.098 RESID 90 (F): C 171.786 171.786 174.385 -2.599 RESID 90 (F): CA 55.189 55.189 56.795 -1.606 RESID 90 (F): CB 43.286 43.286 43.611 -0.326 RESID 90 (F): H 8.465 8.465 9.125 -0.660 RESID 91 (L): N 121.719 121.719 124.852 -3.133 RESID 91 (L): HA 5.505 5.505 5.858 -0.353 RESID 91 (L): C 174.449 174.449 175.291 -0.842 RESID 91 (L): CA 52.900 52.900 53.103 -0.203 RESID 91 (L): CB 47.177 47.177 45.768 1.409 RESID 91 (L): H 8.437 8.437 9.443 -1.006 RESID 92 (M): N 126.389 126.389 124.221 2.168 RESID 92 (M): HA 6.176 6.176 6.000 0.176 RESID 92 (M): C 176.169 176.169 175.178 0.991 RESID 92 (M): CA 53.015 53.015 53.634 -0.619 RESID 92 (M): CB 39.623 39.623 36.033 3.590 RESID 92 (M): H 10.273 10.273 9.083 1.190 RESID 93 (S): N 120.841 120.841 118.959 1.882 RESID 93 (S): HA 4.885 4.885 4.919 -0.034 RESID 93 (S): C 172.225 172.225 173.700 -1.475 RESID 93 (S): CA 56.563 56.563 56.789 -0.226 RESID 93 (S): CB 63.545 63.545 64.737 -1.192 RESID 93 (S): H 9.038 9.038 9.256 -0.218 RESID 94 (W): N 129.918 129.918 131.916 -1.998 RESID 94 (W): HA 5.147 5.147 5.503 -0.356 RESID 94 (W): C 173.270 173.270 174.851 -1.581 RESID 94 (W): CA 54.961 54.961 54.673 0.288 RESID 94 (W): CB 30.695 30.695 29.471 1.224 RESID 94 (W): H 9.001 9.001 8.424 0.577 RESID 95 (C): N 122.538 122.538 124.116 -1.578 RESID 95 (C): HA 4.821 4.821 5.344 -0.523 RESID 95 (C): CA 53.813 53.813 56.188 -2.375 RESID 95 (C): H 7.319 7.319 8.642 -1.323 RESID 96 (P): HA 3.819 3.819 4.418 -0.599 RESID 96 (P): C 177.888 177.888 176.428 1.460 RESID 96 (P): CA 61.828 61.828 63.523 -1.695 RESID 96 (P): CB 31.840 31.840 30.780 1.060 RESID 97 (D): N 118.960 118.960 124.586 -5.626 RESID 97 (D): HA 4.058 4.058 4.432 -0.374 RESID 97 (D): C 176.809 176.809 177.129 -0.320 RESID 97 (D): CA 56.906 56.906 56.173 0.733 RESID 97 (D): CB 40.882 40.882 41.240 -0.358 RESID 97 (D): H 8.040 8.040 8.163 -0.123 RESID 98 (T): N 104.267 104.267 109.723 -5.456 RESID 98 (T): HA 3.856 3.856 4.260 -0.404 RESID 98 (T): C 174.921 174.921 174.679 0.242 RESID 98 (T): CA 61.599 61.599 62.437 -0.838 RESID 98 (T): CB 68.925 68.925 68.848 0.077 RESID 98 (T): H 6.917 6.917 7.956 -1.039 RESID 99 (A): N 125.807 125.807 125.013 0.794 RESID 99 (A): HA 4.016 4.016 4.494 -0.478 RESID 99 (A): C 177.045 177.045 176.281 0.764 RESID 99 (A): CA 52.099 52.099 50.986 1.113 RESID 99 (A): CB 19.020 19.020 20.172 -1.151 RESID 99 (A): H 7.496 7.496 7.377 0.119 RESID 100 (K): N 119.465 119.465 119.145 0.320 RESID 100 (K): HA 4.085 4.085 4.167 -0.082 RESID 100 (K): C 178.832 178.832 177.542 1.290 RESID 100 (K): CA 56.334 56.334 56.909 -0.575 RESID 100 (K): CB 32.527 32.527 33.223 -0.696 RESID 100 (K): H 8.271 8.271 8.367 -0.096 RESID 101 (V): N 123.351 123.351 127.240 -3.889 RESID 101 (V): HA 3.397 3.397 3.879 -0.482 RESID 101 (V): C 177.584 177.584 176.855 0.729 RESID 101 (V): CA 66.979 66.979 65.141 1.838 RESID 101 (V): CB 31.496 31.496 32.068 -0.572 RESID 101 (V): H 8.518 8.518 8.883 -0.365 RESID 102 (K): N 118.249 118.249 118.438 -0.189 RESID 102 (K): HA 3.931 3.931 4.099 -0.168 RESID 102 (K): C 179.540 179.540 178.387 1.153 RESID 102 (K): CA 59.882 59.882 58.983 0.899 RESID 102 (K): CB 32.298 32.298 31.759 0.539 RESID 102 (K): H 8.558 8.558 8.489 0.069 RESID 103 (K): N 118.668 118.668 118.242 0.426 RESID 103 (K): HA 4.118 4.118 4.287 -0.169 RESID 103 (K): C 177.921 177.921 178.184 -0.263 RESID 103 (K): CA 58.394 58.394 58.754 -0.360 RESID 103 (K): CB 31.840 31.840 32.783 -0.943 RESID 103 (K): H 6.854 6.854 7.865 -1.011 RESID 104 (K): N 119.199 119.199 119.404 -0.205 RESID 104 (K): HA 3.894 3.894 4.590 -0.696 RESID 104 (K): C 180.011 180.011 178.808 1.203 RESID 104 (K): CA 60.684 60.684 58.202 2.482 RESID 104 (K): CB 31.725 31.725 31.595 0.130 RESID 104 (K): H 8.048 8.048 7.607 0.441 RESID 105 (M): N 118.021 118.021 119.316 -1.295 RESID 105 (M): HA 4.121 4.121 4.196 -0.075 RESID 105 (M): C 178.899 178.899 177.416 1.483 RESID 105 (M): CA 58.509 58.509 57.234 1.275 RESID 105 (M): CB 32.069 32.069 32.184 -0.114 RESID 105 (M): H 8.546 8.546 7.816 0.730 RESID 106 (L): N 122.895 122.895 117.800 5.095 RESID 106 (L): HA 4.036 4.036 4.070 -0.034 RESID 106 (L): C 179.910 179.910 179.746 0.164 RESID 106 (L): CA 58.165 58.165 57.606 0.559 RESID 106 (L): CB 41.912 41.912 41.517 0.395 RESID 106 (L): H 7.674 7.674 7.502 0.172 RESID 107 (Y): N 119.036 119.036 117.665 1.371 RESID 107 (Y): HA 4.034 4.034 4.794 -0.760 RESID 107 (Y): C 181.360 181.360 177.739 3.621 RESID 107 (Y): CA 60.912 60.912 58.565 2.347 RESID 107 (Y): CB 37.677 37.677 37.356 0.321 RESID 107 (Y): H 8.669 8.669 7.975 0.694 RESID 108 (S): N 118.372 118.372 115.463 2.909 RESID 108 (S): HA 4.324 4.324 3.534 0.790 RESID 108 (S): C 178.023 178.023 175.996 2.027 RESID 108 (S): CA 62.286 62.286 61.339 0.947 RESID 108 (S): CB 63.545 63.545 62.597 0.948 RESID 108 (S): H 8.973 8.973 7.538 1.435 RESID 109 (S): N 116.727 116.727 115.375 1.352 RESID 109 (S): HA 4.292 4.292 4.435 -0.143 RESID 109 (S): C 176.405 176.405 176.313 0.092 RESID 109 (S): CA 61.370 61.370 60.968 0.402 RESID 109 (S): CB 63.202 63.202 63.604 -0.402 RESID 109 (S): H 8.353 8.353 7.619 0.734 RESID 110 (S): N 115.229 115.229 118.163 -2.934 RESID 110 (S): HA 4.549 4.549 4.248 0.301 RESID 110 (S): C 172.899 172.899 176.083 -3.184 RESID 110 (S): CA 59.424 59.424 61.148 -1.724 RESID 110 (S): CB 62.973 62.973 62.973 -0.000 RESID 110 (S): H 7.236 7.236 7.575 -0.339 RESID 111 (F): N 120.978 120.978 122.947 -1.969 RESID 111 (F): HA 4.015 4.015 4.233 -0.218 RESID 111 (F): C 177.483 177.483 176.674 0.809 RESID 111 (F): CA 57.708 57.708 62.265 -4.557 RESID 111 (F): CB 38.364 38.364 39.449 -1.085 RESID 111 (F): H 7.069 7.069 8.648 -1.579 RESID 112 (D): N 116.485 116.485 118.209 -1.724 RESID 112 (D): HA 3.753 3.753 4.368 -0.615 RESID 112 (D): C 177.281 177.281 177.252 0.029 RESID 112 (D): CA 57.479 57.479 55.831 1.648 RESID 112 (D): CB 40.424 40.424 40.944 -0.520 RESID 112 (D): H 8.305 8.305 8.014 0.291 RESID 113 (A): N 121.059 121.059 122.213 -1.154 RESID 113 (A): HA 3.753 3.753 3.990 -0.237 RESID 113 (A): C 180.416 180.416 179.490 0.926 RESID 113 (A): CA 54.846 54.846 54.933 -0.087 RESID 113 (A): CB 17.075 17.075 18.727 -1.652 RESID 113 (A): H 7.393 7.393 7.160 0.233 RESID 114 (L): N 118.535 118.535 115.364 3.171 RESID 114 (L): HA 3.632 3.632 4.017 -0.385 RESID 114 (L): C 178.191 178.191 177.780 0.411 RESID 114 (L): CA 56.906 56.906 56.568 0.338 RESID 114 (L): CB 41.340 41.340 40.966 0.374 RESID 114 (L): H 6.647 6.647 7.810 -1.163 RESID 115 (K): N 117.340 117.340 119.380 -2.040 RESID 115 (K): HA 3.229 3.229 3.682 -0.453 RESID 115 (K): C 179.877 179.877 177.918 1.959 RESID 115 (K): CA 59.424 59.424 59.505 -0.081 RESID 115 (K): CB 31.954 31.954 31.621 0.333 RESID 115 (K): H 7.730 7.730 7.892 -0.162 RESID 116 (K): N 116.144 116.144 117.548 -1.404 RESID 116 (K): HA 3.700 3.700 4.039 -0.339 RESID 116 (K): C 177.652 177.652 178.225 -0.573 RESID 116 (K): CA 58.394 58.394 58.603 -0.209 RESID 116 (K): CB 32.527 32.527 32.247 0.280 RESID 116 (K): H 7.714 7.714 7.397 0.317 RESID 117 (S): N 111.789 111.789 115.188 -3.399 RESID 117 (S): HA 4.179 4.179 4.209 -0.030 RESID 117 (S): C 174.483 174.483 175.285 -0.802 RESID 117 (S): CA 60.912 60.912 60.907 0.004 RESID 117 (S): CB 64.232 64.232 64.293 -0.061 RESID 117 (S): H 6.957 6.957 7.548 -0.591 RESID 118 (L): N 122.293 122.293 115.457 6.836 RESID 118 (L): HA 3.922 3.922 4.012 -0.090 RESID 118 (L): C 175.730 175.730 175.864 -0.134 RESID 118 (L): CA 52.214 52.214 53.411 -1.197 RESID 118 (L): CB 37.448 37.448 40.863 -3.415 RESID 118 (L): H 6.997 6.997 7.825 -0.828 RESID 119 (V): N 121.059 121.059 121.439 -0.380 RESID 119 (V): HA 3.627 3.627 3.803 -0.176 RESID 119 (V): C 178.697 178.697 177.459 1.238 RESID 119 (V): CA 64.919 64.919 64.405 0.514 RESID 119 (V): CB 31.382 31.382 32.130 -0.748 RESID 119 (V): H 7.347 7.347 7.069 0.278 RESID 120 (G): N 117.377 117.377 116.267 1.110 RESID 120 (G): C 174.517 174.517 173.801 0.716 RESID 120 (G): CA 44.888 44.888 44.553 0.335 RESID 120 (G): H 9.077 9.077 8.792 0.285 RESID 121 (V): N 122.254 122.254 121.039 1.215 RESID 121 (V): HA 3.762 3.762 3.884 -0.122 RESID 121 (V): C 175.966 175.966 176.144 -0.178 RESID 121 (V): CA 64.117 64.117 63.810 0.307 RESID 121 (V): CB 31.611 31.611 32.730 -1.119 RESID 121 (V): H 7.316 7.316 7.485 -0.169 RESID 122 (Q): N 123.484 123.484 126.909 -3.425 RESID 122 (Q): HA 4.253 4.253 4.207 0.046 RESID 122 (Q): C 174.854 174.854 176.207 -1.353 RESID 122 (Q): CA 56.105 56.105 57.976 -1.871 RESID 122 (Q): CB 31.039 31.039 29.323 1.716 RESID 122 (Q): H 8.678 8.678 8.319 0.359 RESID 123 (K): N 117.871 117.871 119.321 -1.450 RESID 123 (K): HA 4.310 4.310 4.370 -0.060 RESID 123 (K): C 173.000 173.000 174.446 -1.446 RESID 123 (K): CA 53.358 53.358 55.455 -2.097 RESID 123 (K): CB 34.816 34.816 34.685 0.131 RESID 123 (K): H 6.726 6.726 7.427 -0.701 RESID 124 (Y): N 123.352 123.352 121.460 1.892 RESID 124 (Y): HA 5.899 5.899 5.916 -0.017 RESID 124 (Y): C 175.663 175.663 174.953 0.710 RESID 124 (Y): CA 54.846 54.846 55.456 -0.610 RESID 124 (Y): CB 40.424 40.424 39.567 0.857 RESID 124 (Y): H 8.441 8.441 7.967 0.474 RESID 125 (I): N 122.835 122.835 124.168 -1.333 RESID 125 (I): HA 4.402 4.402 4.747 -0.345 RESID 125 (I): C 174.348 174.348 174.034 0.314 RESID 125 (I): CA 59.882 59.882 59.307 0.575 RESID 125 (I): CB 42.256 42.256 42.570 -0.314 RESID 125 (I): H 9.123 9.123 9.305 -0.182 RESID 126 (Q): N 126.869 126.869 127.266 -0.397 RESID 126 (Q): HA 4.877 4.877 4.957 -0.080 RESID 126 (Q): C 174.146 174.146 174.130 0.016 RESID 126 (Q): CA 55.075 55.075 54.955 0.120 RESID 126 (Q): CB 29.551 29.551 31.452 -1.901 RESID 126 (Q): H 8.916 8.916 8.663 0.253 RESID 127 (A): N 127.414 127.414 129.301 -1.887 RESID 127 (A): HA 4.963 4.963 4.803 0.160 RESID 127 (A): C 176.539 176.539 176.589 -0.050 RESID 127 (A): CA 50.954 50.954 50.616 0.338 RESID 127 (A): CB 21.882 21.882 20.477 1.405 RESID 127 (A): H 8.829 8.829 9.117 -0.288 RESID 128 (T): N 112.753 112.753 116.925 -4.172 RESID 128 (T): HA 3.994 3.994 4.432 -0.438 RESID 128 (T): C 172.933 172.933 174.720 -1.787 RESID 128 (T): CA 60.912 60.912 63.483 -2.571 RESID 128 (T): CB 70.527 70.527 69.157 1.370 RESID 128 (T): H 9.350 9.350 8.430 0.920 RESID 129 (D): N 118.551 118.551 118.461 0.090 RESID 129 (D): HA 4.578 4.578 4.729 -0.151 RESID 129 (D): C 176.573 176.573 177.796 -1.223 RESID 129 (D): CA 53.015 53.015 52.232 0.783 RESID 129 (D): CB 43.744 43.744 42.591 1.153 RESID 129 (D): H 7.602 7.602 7.829 -0.227 RESID 130 (L): N 122.387 122.387 119.599 2.788 RESID 130 (L): HA 3.977 3.977 4.088 -0.111 RESID 130 (L): C 179.202 179.202 177.940 1.262 RESID 130 (L): CA 58.051 58.051 57.059 0.992 RESID 130 (L): CB 41.569 41.569 41.934 -0.365 RESID 130 (L): H 8.910 8.910 8.499 0.411 RESID 131 (S): N 116.410 116.410 112.621 3.789 RESID 131 (S): HA 3.856 3.856 4.244 -0.388 RESID 131 (S): C 177.180 177.180 175.526 1.654 RESID 131 (S): CA 62.515 62.515 60.476 2.039 RESID 131 (S): CB 68.352 68.352 63.218 5.134 RESID 131 (S): H 8.645 8.645 7.829 0.816 RESID 132 (E): N 120.840 120.840 118.828 2.012 RESID 132 (E): HA 4.070 4.070 4.290 -0.220 RESID 132 (E): C 175.427 175.427 176.187 -0.760 RESID 132 (E): CA 57.021 57.021 55.874 1.147 RESID 132 (E): CB 31.039 31.039 30.513 0.526 RESID 132 (E): H 7.749 7.749 7.857 -0.108 RESID 133 (A): N 117.182 117.182 124.239 -7.057 RESID 133 (A): HA 4.351 4.351 4.278 0.073 RESID 133 (A): C 175.730 175.730 175.619 0.111 RESID 133 (A): CA 50.382 50.382 51.090 -0.708 RESID 133 (A): CB 20.279 20.279 17.674 2.604 RESID 133 (A): H 7.347 7.347 7.599 -0.252 RESID 134 (S): N 115.197 115.197 116.838 -1.641 RESID 134 (S): HA 4.185 4.185 4.700 -0.515 RESID 134 (S): C 173.067 173.067 174.975 -1.908 RESID 134 (S): CA 58.509 58.509 56.437 2.072 RESID 134 (S): CB 64.690 64.690 66.352 -1.662 RESID 134 (S): H 7.061 7.061 7.913 -0.852 RESID 135 (R): N 122.190 122.190 123.220 -1.030 RESID 135 (R): HA 4.185 4.185 3.869 0.316 RESID 135 (R): C 177.888 177.888 177.639 0.249 RESID 135 (R): CA 60.111 60.111 60.566 -0.455 RESID 135 (R): CB 29.551 29.551 30.090 -0.539 RESID 135 (R): H 8.961 8.961 8.840 0.121 RESID 136 (E): N 115.480 115.480 118.516 -3.036 RESID 136 (E): HA 3.795 3.795 4.131 -0.336 RESID 136 (E): C 178.865 178.865 177.987 0.878 RESID 136 (E): CA 59.997 59.997 59.513 0.485 RESID 136 (E): CB 28.749 28.749 29.056 -0.307 RESID 136 (E): H 8.588 8.588 8.409 0.179 RESID 137 (A): N 123.947 123.947 121.053 2.894 RESID 137 (A): HA 3.922 3.922 4.296 -0.374 RESID 137 (A): C 181.191 181.191 179.415 1.776 RESID 137 (A): CA 54.846 54.846 54.446 0.400 RESID 137 (A): CB 18.334 18.334 18.101 0.233 RESID 137 (A): H 7.578 7.578 8.004 -0.426 RESID 138 (V): N 119.326 119.326 118.660 0.666 RESID 138 (V): HA 3.905 3.905 3.497 0.408 RESID 138 (V): C 177.584 177.584 177.517 0.067 RESID 138 (V): CA 66.635 66.635 66.759 -0.124 RESID 138 (V): CB 31.039 31.039 31.554 -0.515 RESID 138 (V): H 8.108 8.108 7.767 0.341 RESID 139 (E): N 119.418 119.418 119.298 0.120 RESID 139 (E): HA 4.071 4.071 3.720 0.351 RESID 139 (E): C 178.157 178.157 178.694 -0.537 RESID 139 (E): CA 60.569 60.569 59.200 1.369 RESID 139 (E): CB 29.093 29.093 28.816 0.278 RESID 139 (E): H 8.248 8.248 7.675 0.573 RESID 140 (E): N 116.410 116.410 120.268 -3.858 RESID 140 (E): HA 3.731 3.731 3.905 -0.174 RESID 140 (E): C 179.202 179.202 178.706 0.496 RESID 140 (E): CA 59.424 59.424 59.079 0.345 RESID 140 (E): CB 29.093 29.093 29.572 -0.478 RESID 140 (E): H 7.305 7.305 8.074 -0.769 RESID 141 (K): N 118.210 118.210 117.998 0.212 RESID 141 (K): HA 3.930 3.930 4.041 -0.111 RESID 141 (K): C 179.607 179.607 178.603 1.004 RESID 141 (K): CA 58.394 58.394 58.314 0.080 RESID 141 (K): CB 32.183 32.183 31.738 0.445 RESID 141 (K): H 7.292 7.292 7.445 -0.153 RESID 142 (L): N 119.472 119.472 116.989 2.483 RESID 142 (L): HA 3.680 3.680 3.649 0.031 RESID 142 (L): C 178.663 178.663 177.680 0.983 RESID 142 (L): CA 57.364 57.364 56.919 0.445 RESID 142 (L): CB 40.424 40.424 40.901 -0.477 RESID 142 (L): H 8.112 8.112 6.995 1.117 RESID 143 (R): N 117.384 117.384 118.055 -0.671 RESID 143 (R): HA 3.960 3.960 4.114 -0.154 RESID 143 (R): C 177.989 177.989 178.385 -0.396 RESID 143 (R): CA 58.051 58.051 57.786 0.265 RESID 143 (R): CB 30.695 30.695 29.430 1.265 RESID 143 (R): H 7.832 7.832 7.641 0.191 RESID 144 (A): N 121.192 121.192 122.760 -1.568 RESID 144 (A): HA 4.081 4.081 4.128 -0.047 RESID 144 (A): C 178.697 178.697 178.265 0.432 RESID 144 (A): CA 53.930 53.930 54.481 -0.551 RESID 144 (A): CB 18.791 18.791 18.167 0.624 RESID 144 (A): H 7.284 7.284 7.555 -0.271 RESID 145 (T): N 109.503 109.503 112.698 -3.195 RESID 145 (T): HA 4.270 4.270 4.480 -0.210 RESID 145 (T): C 174.787 174.787 174.124 0.663 RESID 145 (T): CA 61.828 61.828 61.972 -0.144 RESID 145 (T): CB 68.925 68.925 69.027 -0.102 RESID 145 (T): H 7.690 7.690 8.005 -0.315 RESID 146 (D): N 122.786 122.786 120.912 1.874 RESID 146 (D): HA 4.544 4.544 4.879 -0.335 RESID 146 (D): C 176.000 176.000 175.378 0.622 RESID 146 (D): CA 54.732 54.732 53.181 1.551 RESID 146 (D): CB 41.111 41.111 42.976 -1.865 RESID 146 (D): H 7.873 7.873 7.652 0.221 RESID 147 (R): N 120.926 120.926 120.902 0.024 RESID 147 (R): HA 4.270 4.270 4.636 -0.366 RESID 147 (R): C 175.427 175.427 176.226 -0.799 RESID 147 (R): CA 56.105 56.105 55.518 0.587 RESID 147 (R): CB 30.695 30.695 31.270 -0.575 RESID 147 (R): H 8.048 8.048 8.672 -0.624 N HA C CA CB H RESID 3 (S): 1.242 0.167 0.711 -0.909 2.206 0.113 RESID 4 (G): 0.421 ----- 1.104 0.203 ----- -0.143 RESID 5 (V): -2.608 -0.613 0.225 1.596 -2.026 -0.257 RESID 6 (T): -8.065 -0.040 -0.119 -2.059 1.554 -0.621 RESID 7 (V): -7.456 -0.108 0.255 0.595 1.898 -0.182 RESID 8 (S): 1.570 -0.159 0.652 0.026 0.052 -0.028 RESID 9 (D): 1.514 -0.123 0.708 0.843 -0.324 0.136 RESID 10 (V): -1.231 0.328 1.985 -1.921 0.229 0.064 RESID 11 (C): 4.167 -0.499 -0.573 1.532 0.001 0.033 RESID 12 (K): -3.894 -0.179 0.597 -0.438 -0.502 -0.778 RESID 13 (T): -0.413 -0.330 0.613 -0.043 -1.013 0.189 RESID 14 (T): -0.593 0.137 0.549 0.346 -6.103 0.459 RESID 15 (Y): -2.300 0.039 0.123 -1.227 -0.088 -0.339 RESID 16 (E): 2.861 -0.388 -0.428 0.659 -0.265 -0.599 RESID 17 (E): -2.862 0.047 0.479 0.152 -0.256 0.267 RESID 18 (I): -1.117 -0.376 0.331 2.865 0.463 -0.523 RESID 19 (K): 3.676 -0.407 -0.385 1.085 0.951 0.440 RESID 20 (K): -3.652 -0.192 0.719 0.158 -0.186 1.362 RESID 21 (D): -4.217 -0.058 -0.353 0.782 0.741 -1.692 RESID 22 (K): 1.705 -0.168 0.900 -0.183 -1.321 -0.888 RESID 23 (K): -2.994 -0.804 -1.014 2.713 1.527 -0.502 RESID 24 (H): -8.659 -0.840 1.304 -3.952 3.952 -1.901 RESID 25 (R): -0.624 0.062 -2.242 -3.275 -0.478 -0.201 RESID 26 (Y): -2.744 -0.385 -1.233 0.009 0.805 -1.046 RESID 27 (V): -6.419 0.380 -0.089 -0.035 1.729 0.339 RESID 28 (I): -4.948 0.324 0.608 -1.394 0.411 0.044 RESID 29 (F): -1.042 0.785 -1.756 -1.351 2.025 0.601 RESID 30 (Y): -1.839 0.288 2.418 -2.300 -1.687 0.140 RESID 31 (I): -4.370 -0.579 0.033 0.441 -2.762 -0.166 RESID 32 (R): 2.493 -0.301 0.922 -0.254 -0.094 -0.211 RESID 33 (D): 0.945 -0.081 -1.738 -0.069 0.194 0.173 RESID 34 (E): -1.563 0.650 -0.295 0.234 -0.442 -0.230 RESID 35 (K): 3.702 -0.143 0.471 1.251 1.344 -0.181 RESID 36 (Q): 0.835 -0.140 -0.225 0.316 -1.001 -0.870 RESID 37 (I): 6.983 -0.281 -1.527 1.546 -1.157 0.167 RESID 38 (D): 0.505 -0.019 0.721 -0.461 0.279 0.070 RESID 39 (V): 0.691 -0.531 -0.069 1.636 0.521 0.183 RESID 40 (E): 1.248 -0.330 -0.406 1.726 1.392 0.821 RESID 41 (T): -4.612 -0.123 -0.555 -0.947 0.690 -0.503 RESID 42 (V): 3.679 -0.579 -0.240 1.289 -1.483 -0.148 RESID 43 (A): 0.463 0.019 3.079 -1.277 -1.301 -0.828 RESID 44 (D): 1.931 -0.130 -0.674 1.778 -0.956 -0.030 RESID 45 (R): -2.485 -0.682 -0.441 -1.291 0.691 -0.536 RESID 46 (N): -5.054 0.087 0.607 -1.078 -0.963 0.059 RESID 47 (A): 1.906 -0.948 0.364 2.706 -0.351 0.009 RESID 48 (E): -3.814 0.342 1.347 0.142 1.900 -0.207 RESID 49 (Y): 2.650 -0.448 -0.909 0.307 0.527 0.338 RESID 50 (D): -5.963 -0.375 0.052 -1.071 -0.195 -0.357 RESID 51 (Q): 1.265 -0.250 -1.337 0.111 0.249 -1.111 RESID 52 (F): -0.250 -0.991 -1.299 -0.714 -0.639 -1.560 RESID 53 (L): -3.166 -0.736 0.726 -1.958 0.488 -1.346 RESID 54 (E): 0.796 -0.338 0.300 -0.010 -0.361 -0.948 RESID 55 (D): 0.418 -0.096 1.002 0.101 -0.866 0.573 RESID 56 (I): 2.361 -0.034 -3.937 1.327 0.397 0.536 RESID 57 (Q): -3.584 0.077 1.741 -1.839 3.520 -1.132 RESID 58 (K): 3.536 -0.278 -1.519 1.013 -0.567 -0.222 RESID 59 (C): -1.329 -0.142 -0.403 -1.413 -0.956 -0.063 RESID 60 (G): 2.303 ----- ----- -2.639 ----- -0.009 RESID 61 (P): ----- -0.260 -0.486 0.114 -0.984 ----- RESID 62 (G): -0.796 ----- 0.893 0.740 ----- 0.286 RESID 63 (E): -0.742 -0.414 -0.678 0.860 -0.340 -0.790 RESID 64 (C): -7.310 0.022 -0.639 -2.610 4.011 -2.088 RESID 65 (R): -4.304 -0.280 -0.341 -0.471 4.987 0.197 RESID 66 (Y): -3.487 0.371 0.025 -1.623 -2.341 -1.083 RESID 67 (G): -0.265 ----- -2.001 0.072 ----- 1.017 RESID 68 (L): -0.426 -0.252 -0.833 -0.115 2.386 0.580 RESID 69 (F): -2.454 -1.015 -1.285 1.493 0.707 -1.420 RESID 70 (D): -3.551 -0.841 -2.171 0.447 -2.295 -1.688 RESID 71 (F): 7.062 -0.549 0.814 2.787 0.694 0.242 RESID 72 (E): 4.760 0.645 -0.104 -1.427 2.455 -0.704 RESID 73 (Y): -6.222 -0.179 -2.052 -1.598 -1.885 -0.537 RESID 74 (M): -7.345 -0.264 1.326 -0.956 -0.182 0.206 RESID 75 (H): -2.051 -0.311 0.001 1.091 0.702 -0.094 RESID 76 (Q): -1.241 -0.257 0.783 0.416 -1.362 -0.499 RESID 77 (C): 3.171 -0.351 0.167 0.283 -2.603 0.145 RESID 78 (Q): 2.773 0.160 1.177 -0.163 1.433 -0.516 RESID 79 (G): 7.276 ----- 0.130 -0.135 ----- 0.163 RESID 80 (T): -6.190 0.051 0.432 -1.003 1.041 -0.173 RESID 81 (S): -7.324 -0.820 -0.826 2.034 1.499 -0.730 RESID 82 (E): -0.217 0.063 -0.442 -0.306 1.043 -0.048 RESID 83 (S): 3.147 0.034 0.952 -0.540 2.022 0.168 RESID 84 (S): -0.902 0.417 -1.356 -1.027 1.495 -0.147 RESID 85 (K): -6.659 0.091 0.582 -0.029 0.025 -0.246 RESID 86 (K): -3.455 -0.279 -0.458 -0.135 -0.207 -0.375 RESID 87 (Q): -8.010 0.542 0.242 -0.849 2.223 -0.750 RESID 88 (K): -0.434 0.257 0.174 0.810 1.416 0.461 RESID 89 (L): 1.670 -0.485 0.750 0.922 0.292 0.028 RESID 90 (F): -3.007 0.098 -2.599 -1.606 -0.326 -0.660 RESID 91 (L): -3.133 -0.353 -0.842 -0.203 1.409 -1.006 RESID 92 (M): 2.168 0.176 0.991 -0.619 3.590 1.190 RESID 93 (S): 1.882 -0.034 -1.475 -0.226 -1.192 -0.218 RESID 94 (W): -1.998 -0.356 -1.581 0.288 1.224 0.577 RESID 95 (C): -1.578 -0.523 ----- -2.375 ----- -1.323 RESID 96 (P): ----- -0.599 1.460 -1.695 1.060 ----- RESID 97 (D): -5.626 -0.374 -0.320 0.733 -0.358 -0.123 RESID 98 (T): -5.456 -0.404 0.242 -0.838 0.077 -1.039 RESID 99 (A): 0.794 -0.478 0.764 1.113 -1.151 0.119 RESID 100 (K): 0.320 -0.082 1.290 -0.575 -0.696 -0.096 RESID 101 (V): -3.889 -0.482 0.729 1.838 -0.572 -0.365 RESID 102 (K): -0.189 -0.168 1.153 0.899 0.539 0.069 RESID 103 (K): 0.426 -0.169 -0.263 -0.360 -0.943 -1.011 RESID 104 (K): -0.205 -0.696 1.203 2.482 0.130 0.441 RESID 105 (M): -1.295 -0.075 1.483 1.275 -0.114 0.730 RESID 106 (L): 5.095 -0.034 0.164 0.559 0.395 0.172 RESID 107 (Y): 1.371 -0.760 3.621 2.347 0.321 0.694 RESID 108 (S): 2.909 0.790 2.027 0.947 0.948 1.435 RESID 109 (S): 1.352 -0.143 0.092 0.402 -0.402 0.734 RESID 110 (S): -2.934 0.301 -3.184 -1.724 -0.000 -0.339 RESID 111 (F): -1.969 -0.218 0.809 -4.557 -1.085 -1.579 RESID 112 (D): -1.724 -0.615 0.029 1.648 -0.520 0.291 RESID 113 (A): -1.154 -0.237 0.926 -0.087 -1.652 0.233 RESID 114 (L): 3.171 -0.385 0.411 0.338 0.374 -1.163 RESID 115 (K): -2.040 -0.453 1.959 -0.081 0.333 -0.162 RESID 116 (K): -1.404 -0.339 -0.573 -0.209 0.280 0.317 RESID 117 (S): -3.399 -0.030 -0.802 0.004 -0.061 -0.591 RESID 118 (L): 6.836 -0.090 -0.134 -1.197 -3.415 -0.828 RESID 119 (V): -0.380 -0.176 1.238 0.514 -0.748 0.278 RESID 120 (G): 1.110 ----- 0.716 0.335 ----- 0.285 RESID 121 (V): 1.215 -0.122 -0.178 0.307 -1.119 -0.169 RESID 122 (Q): -3.425 0.046 -1.353 -1.871 1.716 0.359 RESID 123 (K): -1.450 -0.060 -1.446 -2.097 0.131 -0.701 RESID 124 (Y): 1.892 -0.017 0.710 -0.610 0.857 0.474 RESID 125 (I): -1.333 -0.345 0.314 0.575 -0.314 -0.182 RESID 126 (Q): -0.397 -0.080 0.016 0.120 -1.901 0.253 RESID 127 (A): -1.887 0.160 -0.050 0.338 1.405 -0.288 RESID 128 (T): -4.172 -0.438 -1.787 -2.571 1.370 0.920 RESID 129 (D): 0.090 -0.151 -1.223 0.783 1.153 -0.227 RESID 130 (L): 2.788 -0.111 1.262 0.992 -0.365 0.411 RESID 131 (S): 3.789 -0.388 1.654 2.039 5.134 0.816 RESID 132 (E): 2.012 -0.220 -0.760 1.147 0.526 -0.108 RESID 133 (A): -7.057 0.073 0.111 -0.708 2.604 -0.252 RESID 134 (S): -1.641 -0.515 -1.908 2.072 -1.662 -0.852 RESID 135 (R): -1.030 0.316 0.249 -0.455 -0.539 0.121 RESID 136 (E): -3.036 -0.336 0.878 0.485 -0.307 0.179 RESID 137 (A): 2.894 -0.374 1.776 0.400 0.233 -0.426 RESID 138 (V): 0.666 0.408 0.067 -0.124 -0.515 0.341 RESID 139 (E): 0.120 0.351 -0.537 1.369 0.278 0.573 RESID 140 (E): -3.858 -0.174 0.496 0.345 -0.478 -0.769 RESID 141 (K): 0.212 -0.111 1.004 0.080 0.445 -0.153 RESID 142 (L): 2.483 0.031 0.983 0.445 -0.477 1.117 RESID 143 (R): -0.671 -0.154 -0.396 0.265 1.265 0.191 RESID 144 (A): -1.568 -0.047 0.432 -0.551 0.624 -0.271 RESID 145 (T): -3.195 -0.210 0.663 -0.144 -0.102 -0.315 RESID 146 (D): 1.874 -0.335 0.622 1.551 -1.865 0.221 RESID 147 (R): 0.024 -0.366 -0.799 0.587 -0.575 -0.624 DATA CS_STAT_INFO N RMS: 3.420 ppm Count: 144 Average Difference: 0.861 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 152 Average Difference: 0.162 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 144 Average Difference: -0.056 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 146 Average Difference: 0.004 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 139 Average Difference: -0.169 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 144 Average Difference: 0.168 +/- 0.647 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 122.922 3.098 RESID 2 (A): HA 4.207 4.207 4.044 0.163 RESID 2 (A): C 177.605 177.605 176.797 0.808 RESID 2 (A): CA 52.442 52.442 53.020 -0.578 RESID 2 (A): CB 19.135 19.135 18.398 0.737 RESID 2 (A): H 8.306 8.306 8.054 0.252 RESID 3 (S): N 115.214 115.214 115.030 0.184 RESID 3 (S): HA 4.282 4.282 4.454 -0.172 RESID 3 (S): C 174.965 174.965 174.542 0.423 RESID 3 (S): CA 58.165 58.165 59.273 -1.108 RESID 3 (S): CB 64.003 64.003 64.656 -0.653 RESID 3 (S): H 8.183 8.183 8.496 -0.313 RESID 4 (G): N 110.858 110.858 111.899 -1.041 RESID 4 (G): C 173.716 173.716 173.382 0.334 RESID 4 (G): CA 45.003 45.003 44.698 0.305 RESID 4 (G): H 8.279 8.279 7.802 0.477 RESID 5 (V): N 119.961 119.961 126.285 -6.324 RESID 5 (V): HA 4.128 4.128 4.651 -0.523 RESID 5 (V): C 176.275 176.275 175.757 0.518 RESID 5 (V): CA 62.172 62.172 61.339 0.833 RESID 5 (V): CB 32.641 32.641 33.707 -1.066 RESID 5 (V): H 7.672 7.672 8.108 -0.436 RESID 6 (T): N 115.480 115.480 121.649 -6.169 RESID 6 (T): HA 4.487 4.487 4.587 -0.100 RESID 6 (T): C 173.252 173.252 173.294 -0.042 RESID 6 (T): CA 59.882 59.882 61.649 -1.767 RESID 6 (T): CB 71.328 71.328 69.930 1.398 RESID 6 (T): H 7.756 7.756 8.028 -0.272 RESID 7 (V): N 120.262 120.262 125.130 -4.868 RESID 7 (V): HA 4.079 4.079 4.112 -0.033 RESID 7 (V): C 176.215 176.215 175.620 0.595 RESID 7 (V): CA 62.057 62.057 61.965 0.092 RESID 7 (V): CB 33.557 33.557 32.834 0.723 RESID 7 (V): H 8.447 8.447 8.512 -0.065 RESID 8 (S): N 124.247 124.247 121.778 2.469 RESID 8 (S): HA 4.271 4.271 4.584 -0.313 RESID 8 (S): C 175.892 175.892 175.040 0.852 RESID 8 (S): CA 58.738 58.738 58.121 0.617 RESID 8 (S): CB 64.003 64.003 64.612 -0.609 RESID 8 (S): H 8.816 8.816 8.114 0.702 RESID 9 (D): N 125.176 125.176 125.311 -0.135 RESID 9 (D): HA 4.309 4.309 4.456 -0.147 RESID 9 (D): C 178.492 178.492 177.247 1.245 RESID 9 (D): CA 57.937 57.937 56.947 0.990 RESID 9 (D): CB 40.195 40.195 40.658 -0.463 RESID 9 (D): H 9.033 9.033 8.981 0.052 RESID 10 (V): N 117.738 117.738 118.107 -0.369 RESID 10 (V): HA 4.094 4.094 3.793 0.301 RESID 10 (V): C 179.439 179.439 177.649 1.790 RESID 10 (V): CA 64.575 64.575 65.433 -0.858 RESID 10 (V): CB 31.496 31.496 30.991 0.505 RESID 10 (V): H 8.078 8.078 8.098 -0.020 RESID 11 (C): N 121.775 121.775 118.242 3.533 RESID 11 (C): HA 3.914 3.914 4.289 -0.375 RESID 11 (C): C 176.094 176.094 176.206 -0.112 RESID 11 (C): CA 63.774 63.774 62.167 1.607 RESID 11 (C): CB 27.032 27.032 26.987 0.045 RESID 11 (C): H 7.922 7.922 7.885 0.037 RESID 12 (K): N 117.392 117.392 120.313 -2.921 RESID 12 (K): HA 3.914 3.914 4.237 -0.323 RESID 12 (K): C 179.097 179.097 178.370 0.727 RESID 12 (K): CA 59.768 59.768 59.776 -0.008 RESID 12 (K): CB 31.954 31.954 32.316 -0.362 RESID 12 (K): H 7.010 7.010 7.704 -0.694 RESID 13 (T): N 114.683 114.683 115.423 -0.740 RESID 13 (T): HA 3.951 3.951 4.075 -0.124 RESID 13 (T): C 177.424 177.424 176.554 0.870 RESID 13 (T): CA 66.063 66.063 66.933 -0.870 RESID 13 (T): CB 67.666 67.666 68.341 -0.675 RESID 13 (T): H 8.309 8.309 8.353 -0.044 RESID 14 (T): N 118.012 118.012 118.365 -0.353 RESID 14 (T): HA 4.015 4.015 3.933 0.082 RESID 14 (T): C 176.316 176.316 175.769 0.547 RESID 14 (T): CA 67.208 67.208 66.802 0.406 RESID 14 (T): CB 62.515 62.515 68.489 -5.974 RESID 14 (T): H 8.138 8.138 7.507 0.631 RESID 15 (Y): N 120.840 120.840 123.082 -2.242 RESID 15 (Y): HA 4.137 4.137 4.092 0.045 RESID 15 (Y): C 177.081 177.081 177.315 -0.234 RESID 15 (Y): CA 60.684 60.684 61.403 -0.719 RESID 15 (Y): CB 38.364 38.364 38.374 -0.010 RESID 15 (Y): H 7.740 7.740 8.156 -0.416 RESID 16 (E): N 120.605 120.605 118.469 2.136 RESID 16 (E): HA 3.535 3.535 3.927 -0.392 RESID 16 (E): C 178.673 178.673 178.677 -0.004 RESID 16 (E): CA 59.997 59.997 59.458 0.539 RESID 16 (E): CB 28.749 28.749 29.366 -0.618 RESID 16 (E): H 8.182 8.182 8.550 -0.368 RESID 17 (E): N 117.384 117.384 118.390 -1.006 RESID 17 (E): HA 4.121 4.121 4.192 -0.071 RESID 17 (E): C 179.399 179.399 178.861 0.538 RESID 17 (E): CA 58.852 58.852 58.288 0.563 RESID 17 (E): CB 29.436 29.436 30.114 -0.678 RESID 17 (E): H 7.839 7.839 7.604 0.235 RESID 18 (I): N 118.004 118.004 121.051 -3.047 RESID 18 (I): HA 3.533 3.533 3.843 -0.310 RESID 18 (I): C 177.081 177.081 177.397 -0.316 RESID 18 (I): CA 66.292 66.292 64.576 1.716 RESID 18 (I): CB 38.478 38.478 38.247 0.231 RESID 18 (I): H 7.558 7.558 8.482 -0.924 RESID 19 (K): N 121.213 121.213 116.196 5.017 RESID 19 (K): HA 3.649 3.649 4.166 -0.517 RESID 19 (K): C 176.719 176.719 177.187 -0.468 RESID 19 (K): CA 59.081 59.081 58.198 0.883 RESID 19 (K): CB 33.213 33.213 32.429 0.784 RESID 19 (K): H 8.387 8.387 7.454 0.933 RESID 20 (K): N 115.307 115.307 118.722 -3.415 RESID 20 (K): HA 4.121 4.121 4.250 -0.129 RESID 20 (K): C 178.008 178.008 178.030 -0.022 RESID 20 (K): CA 57.937 57.937 57.834 0.103 RESID 20 (K): CB 32.755 32.755 33.618 -0.863 RESID 20 (K): H 8.608 8.608 7.442 1.166 RESID 21 (D): N 113.556 113.556 117.697 -4.141 RESID 21 (D): HA 4.621 4.621 4.692 -0.071 RESID 21 (D): C 175.147 175.147 175.352 -0.205 RESID 21 (D): CA 54.732 54.732 53.729 1.003 RESID 21 (D): CB 42.713 42.713 41.907 0.806 RESID 21 (D): H 6.395 6.395 8.175 -1.780 RESID 22 (K): N 116.543 116.543 115.622 0.921 RESID 22 (K): HA 3.781 3.781 3.877 -0.096 RESID 22 (K): C 176.900 176.900 176.432 0.468 RESID 22 (K): CA 57.364 57.364 57.555 -0.191 RESID 22 (K): CB 28.864 28.864 29.801 -0.937 RESID 22 (K): H 7.402 7.402 7.995 -0.593 RESID 23 (K): N 114.417 114.417 117.210 -2.793 RESID 23 (K): HA 3.554 3.554 4.063 -0.509 RESID 23 (K): C 175.106 175.106 177.694 -2.588 RESID 23 (K): CA 58.623 58.623 57.457 1.166 RESID 23 (K): CB 34.015 34.015 32.242 1.773 RESID 23 (K): H 7.512 7.512 8.174 -0.662 RESID 24 (H): N 108.361 108.361 117.274 -8.913 RESID 24 (H): HA 3.788 3.788 4.432 -0.644 RESID 24 (H): C 175.308 175.308 174.937 0.371 RESID 24 (H): CA 51.298 51.298 57.006 -5.708 RESID 24 (H): CB 32.412 32.412 30.230 2.182 RESID 24 (H): H 6.099 6.099 7.819 -1.720 RESID 25 (R): N 120.707 120.707 124.669 -3.962 RESID 25 (R): HA 4.108 4.108 4.431 -0.323 RESID 25 (R): C 173.091 173.091 175.051 -1.960 RESID 25 (R): CA 55.189 55.189 57.469 -2.280 RESID 25 (R): CB 30.581 30.581 33.264 -2.683 RESID 25 (R): H 8.066 8.066 7.910 0.156 RESID 26 (Y): N 106.634 106.634 111.613 -4.979 RESID 26 (Y): HA 5.066 5.066 5.558 -0.492 RESID 26 (Y): C 172.224 172.224 173.166 -0.942 RESID 26 (Y): CA 54.732 54.732 55.068 -0.336 RESID 26 (Y): CB 41.111 41.111 40.852 0.259 RESID 26 (Y): H 6.515 6.515 7.865 -1.350 RESID 27 (V): N 116.941 116.941 121.649 -4.708 RESID 27 (V): HA 4.763 4.763 4.660 0.103 RESID 27 (V): C 173.514 173.514 173.595 -0.081 RESID 27 (V): CA 59.310 59.310 58.964 0.346 RESID 27 (V): CB 36.189 36.189 35.441 0.748 RESID 27 (V): H 8.843 8.843 8.276 0.567 RESID 28 (I): N 125.708 125.708 129.598 -3.890 RESID 28 (I): HA 5.041 5.041 4.851 0.190 RESID 28 (I): C 175.590 175.590 175.026 0.564 RESID 28 (I): CA 58.394 58.394 59.978 -1.584 RESID 28 (I): CB 38.135 38.135 37.895 0.240 RESID 28 (I): H 8.915 8.915 9.099 -0.184 RESID 29 (F): N 125.649 125.649 126.888 -1.239 RESID 29 (F): HA 5.860 5.860 5.514 0.346 RESID 29 (F): C 173.958 173.958 175.848 -1.890 RESID 29 (F): CA 55.991 55.991 56.597 -0.606 RESID 29 (F): CB 42.599 42.599 41.444 1.155 RESID 29 (F): H 9.597 9.597 9.294 0.303 RESID 30 (Y): N 120.134 120.134 121.709 -1.575 RESID 30 (Y): HA 5.383 5.383 4.840 0.543 RESID 30 (Y): C 176.840 176.840 173.756 3.084 RESID 30 (Y): CA 54.503 54.503 56.704 -2.201 RESID 30 (Y): CB 42.027 42.027 43.684 -1.657 RESID 30 (Y): H 9.556 9.556 9.371 0.185 RESID 31 (I): N 118.577 118.577 124.274 -5.697 RESID 31 (I): HA 4.081 4.081 4.473 -0.392 RESID 31 (I): C 174.562 174.562 174.851 -0.289 RESID 31 (I): CA 61.141 61.141 59.819 1.322 RESID 31 (I): CB 37.105 37.105 38.264 -1.159 RESID 31 (I): H 8.475 8.475 7.857 0.618 RESID 32 (R): N 132.544 132.544 130.500 2.044 RESID 32 (R): HA 4.257 4.257 4.480 -0.223 RESID 32 (R): C 176.557 176.557 175.486 1.071 RESID 32 (R): CA 55.304 55.304 56.779 -1.475 RESID 32 (R): CB 31.496 31.496 31.479 0.017 RESID 32 (R): H 8.994 8.994 8.757 0.237 RESID 33 (D): N 128.042 128.042 124.802 3.240 RESID 33 (D): HA 4.257 4.257 4.252 0.005 RESID 33 (D): C 173.615 173.615 175.496 -1.881 RESID 33 (D): CA 55.876 55.876 56.575 -0.699 RESID 33 (D): CB 39.966 39.966 40.294 -0.328 RESID 33 (D): H 9.442 9.442 9.301 0.141 RESID 34 (E): N 108.952 108.952 111.744 -2.792 RESID 34 (E): HA 4.533 4.533 3.789 0.744 RESID 34 (E): C 174.844 174.844 175.064 -0.220 RESID 34 (E): CA 58.394 58.394 58.085 0.309 RESID 34 (E): CB 27.605 27.605 28.463 -0.858 RESID 34 (E): H 8.532 8.532 8.708 -0.176 RESID 35 (K): N 114.285 114.285 112.767 1.518 RESID 35 (K): HA 4.533 4.533 4.607 -0.074 RESID 35 (K): C 175.530 175.530 174.434 1.096 RESID 35 (K): CA 57.364 57.364 56.211 1.153 RESID 35 (K): CB 36.533 36.533 34.451 2.082 RESID 35 (K): H 7.911 7.911 7.869 0.042 RESID 36 (Q): N 118.851 118.851 117.702 1.149 RESID 36 (Q): HA 5.027 5.027 4.993 0.034 RESID 36 (Q): C 174.139 174.139 174.407 -0.268 RESID 36 (Q): CA 54.503 54.503 54.243 0.260 RESID 36 (Q): CB 33.213 33.213 34.026 -0.813 RESID 36 (Q): H 7.483 7.483 8.186 -0.703 RESID 37 (I): N 127.682 127.682 120.156 7.526 RESID 37 (I): HA 4.295 4.295 4.484 -0.189 RESID 37 (I): C 173.333 173.333 174.986 -1.653 RESID 37 (I): CA 62.286 62.286 61.194 1.092 RESID 37 (I): CB 38.021 38.021 39.138 -1.117 RESID 37 (I): H 9.208 9.208 9.055 0.153 RESID 38 (D): N 128.702 128.702 126.333 2.369 RESID 38 (D): HA 5.037 5.037 5.135 -0.098 RESID 38 (D): C 175.147 175.147 174.496 0.651 RESID 38 (D): CA 51.870 51.870 52.528 -0.658 RESID 38 (D): CB 45.918 45.918 45.473 0.445 RESID 38 (D): H 9.380 9.380 8.833 0.547 RESID 39 (V): N 122.387 122.387 122.594 -0.207 RESID 39 (V): HA 3.867 3.867 4.660 -0.793 RESID 39 (V): C 175.268 175.268 175.426 -0.158 RESID 39 (V): CA 63.888 63.888 61.932 1.956 RESID 39 (V): CB 33.671 33.671 34.742 -1.071 RESID 39 (V): H 8.769 8.769 8.662 0.107 RESID 40 (E): N 128.576 128.576 126.670 1.906 RESID 40 (E): HA 4.267 4.267 4.554 -0.287 RESID 40 (E): C 175.711 175.711 176.556 -0.845 RESID 40 (E): CA 57.708 57.708 56.986 0.722 RESID 40 (E): CB 32.755 32.755 31.527 1.228 RESID 40 (E): H 9.512 9.512 8.758 0.754 RESID 41 (T): N 111.962 111.962 117.514 -5.552 RESID 41 (T): HA 4.423 4.423 4.557 -0.134 RESID 41 (T): C 171.559 171.559 172.295 -0.736 RESID 41 (T): CA 61.256 61.256 61.767 -0.511 RESID 41 (T): CB 71.901 71.901 70.681 1.220 RESID 41 (T): H 7.277 7.277 7.625 -0.348 RESID 42 (V): N 123.660 123.660 121.312 2.348 RESID 42 (V): HA 4.243 4.243 4.860 -0.617 RESID 42 (V): C 173.877 173.877 173.849 0.028 RESID 42 (V): CA 60.684 60.684 58.840 1.844 RESID 42 (V): CB 34.015 34.015 33.253 0.762 RESID 42 (V): H 8.264 8.264 8.444 -0.180 RESID 43 (A): N 126.970 126.970 128.900 -1.930 RESID 43 (A): HA 4.436 4.436 4.661 -0.225 RESID 43 (A): C 176.759 176.759 174.665 2.094 RESID 43 (A): CA 50.153 50.153 50.107 0.046 RESID 43 (A): CB 20.737 20.737 22.179 -1.442 RESID 43 (A): H 7.420 7.420 8.683 -1.263 RESID 44 (D): N 120.831 120.831 119.751 1.080 RESID 44 (D): HA 4.575 4.575 4.719 -0.144 RESID 44 (D): C 175.771 175.771 177.686 -1.915 RESID 44 (D): CA 54.159 54.159 51.832 2.327 RESID 44 (D): CB 41.798 41.798 43.459 -1.661 RESID 44 (D): H 8.285 8.285 8.300 -0.015 RESID 45 (R): N 118.015 118.015 120.817 -2.802 RESID 45 (R): HA 3.560 3.560 4.143 -0.583 RESID 45 (R): C 175.764 175.764 176.985 -1.221 RESID 45 (R): CA 56.792 56.792 58.081 -1.289 RESID 45 (R): CB 30.008 30.008 29.491 0.517 RESID 45 (R): H 8.020 8.020 8.704 -0.684 RESID 46 (N): N 113.620 113.620 119.361 -5.741 RESID 46 (N): HA 4.654 4.654 4.468 0.186 RESID 46 (N): C 175.090 175.090 175.369 -0.279 RESID 46 (N): CA 52.900 52.900 55.289 -2.389 RESID 46 (N): CB 37.792 37.792 38.687 -0.895 RESID 46 (N): H 8.184 8.184 8.416 -0.232 RESID 47 (A): N 124.076 124.076 122.256 1.820 RESID 47 (A): HA 4.207 4.207 4.660 -0.453 RESID 47 (A): C 176.472 176.472 176.176 0.296 RESID 47 (A): CA 53.015 53.015 51.090 1.925 RESID 47 (A): CB 20.966 20.966 20.716 0.250 RESID 47 (A): H 7.515 7.515 7.439 0.076 RESID 48 (E): N 117.871 117.871 121.842 -3.971 RESID 48 (E): HA 4.778 4.778 4.395 0.383 RESID 48 (E): C 178.259 178.259 177.441 0.818 RESID 48 (E): CA 54.732 54.732 54.739 -0.007 RESID 48 (E): CB 32.755 32.755 31.029 1.726 RESID 48 (E): H 8.327 8.327 8.690 -0.363 RESID 49 (Y): N 122.704 122.704 120.629 2.075 RESID 49 (Y): HA 3.835 3.835 4.114 -0.279 RESID 49 (Y): C 176.809 176.809 177.608 -0.799 RESID 49 (Y): CA 62.744 62.744 62.418 0.326 RESID 49 (Y): CB 38.250 38.250 37.670 0.580 RESID 49 (Y): H 9.164 9.164 8.735 0.429 RESID 50 (D): N 114.152 114.152 117.924 -3.772 RESID 50 (D): HA 4.137 4.137 4.345 -0.208 RESID 50 (D): C 178.832 178.832 178.580 0.252 RESID 50 (D): CA 57.364 57.364 58.466 -1.102 RESID 50 (D): CB 39.737 39.737 39.833 -0.096 RESID 50 (D): H 8.516 8.516 8.955 -0.439 RESID 51 (Q): N 120.262 120.262 119.639 0.623 RESID 51 (Q): HA 3.912 3.912 4.099 -0.187 RESID 51 (Q): C 177.180 177.180 178.329 -1.149 RESID 51 (Q): CA 58.852 58.852 58.466 0.386 RESID 51 (Q): CB 28.864 28.864 28.744 0.120 RESID 51 (Q): H 7.290 7.290 7.583 -0.293 RESID 52 (F): N 121.864 121.864 122.339 -0.475 RESID 52 (F): HA 3.247 3.247 4.215 -0.968 RESID 52 (F): C 175.697 175.697 176.856 -1.159 RESID 52 (F): CA 60.569 60.569 61.459 -0.890 RESID 52 (F): CB 38.593 38.593 39.047 -0.454 RESID 52 (F): H 6.926 6.926 7.810 -0.884 RESID 53 (L): N 116.512 116.512 118.530 -2.018 RESID 53 (L): HA 3.193 3.193 3.348 -0.155 RESID 53 (L): C 179.877 179.877 178.779 1.098 RESID 53 (L): CA 56.449 56.449 56.938 -0.488 RESID 53 (L): CB 41.340 41.340 40.181 1.159 RESID 53 (L): H 7.382 7.382 7.825 -0.443 RESID 54 (E): N 119.308 119.308 120.016 -0.708 RESID 54 (E): HA 3.658 3.658 3.806 -0.148 RESID 54 (E): C 179.371 179.371 178.823 0.548 RESID 54 (E): CA 59.244 59.244 59.440 -0.196 RESID 54 (E): CB 28.978 28.978 29.194 -0.215 RESID 54 (E): H 7.275 7.275 8.373 -1.098 RESID 55 (D): N 119.986 119.986 118.354 1.632 RESID 55 (D): HA 4.313 4.313 4.342 -0.029 RESID 55 (D): C 179.573 179.573 178.765 0.808 RESID 55 (D): CA 57.364 57.364 57.567 -0.203 RESID 55 (D): CB 40.195 40.195 40.740 -0.545 RESID 55 (D): H 8.354 8.354 8.287 0.067 RESID 56 (I): N 121.615 121.615 114.482 7.133 RESID 56 (I): HA 3.473 3.473 3.789 -0.316 RESID 56 (I): C 173.674 173.674 177.113 -3.439 RESID 56 (I): CA 64.461 64.461 64.043 0.418 RESID 56 (I): CB 36.762 36.762 37.403 -0.641 RESID 56 (I): H 8.093 8.093 6.877 1.216 RESID 57 (Q): N 113.032 113.032 118.699 -5.667 RESID 57 (Q): HA 4.147 4.147 4.217 -0.070 RESID 57 (Q): C 178.899 178.899 177.671 1.228 RESID 57 (Q): CA 55.991 55.991 57.423 -1.433 RESID 57 (Q): CB 31.954 31.954 28.126 3.828 RESID 57 (Q): H 6.377 6.377 8.084 -1.707 RESID 58 (K): N 122.152 122.152 117.106 5.046 RESID 58 (K): HA 3.842 3.842 4.104 -0.262 RESID 58 (K): C 176.674 176.674 177.050 -0.376 RESID 58 (K): CA 59.424 59.424 58.387 1.037 RESID 58 (K): CB 32.069 32.069 32.014 0.055 RESID 58 (K): H 7.280 7.280 7.666 -0.386 RESID 59 (C): N 116.543 116.543 118.452 -1.909 RESID 59 (C): HA 4.146 4.146 4.482 -0.336 RESID 59 (C): C 175.056 175.056 175.205 -0.149 RESID 59 (C): CA 58.623 58.623 59.048 -0.425 RESID 59 (C): CB 26.918 26.918 29.445 -2.526 RESID 59 (C): H 7.784 7.784 7.649 0.135 RESID 60 (G): N 109.550 109.550 107.397 2.153 RESID 60 (G): CA 42.318 42.318 45.129 -2.811 RESID 60 (G): H 7.542 7.542 7.795 -0.253 RESID 61 (P): HA 4.228 4.228 5.023 -0.795 RESID 61 (P): C 177.079 177.079 176.751 0.328 RESID 61 (P): CA 64.117 64.117 63.540 0.577 RESID 61 (P): CB 31.496 31.496 32.590 -1.094 RESID 62 (G): N 106.490 106.490 106.961 -0.471 RESID 62 (G): C 174.011 174.011 173.742 0.269 RESID 62 (G): CA 45.117 45.117 44.113 1.004 RESID 62 (G): H 8.479 8.479 8.404 0.075 RESID 63 (E): N 119.465 119.465 118.574 0.891 RESID 63 (E): HA 4.298 4.298 4.707 -0.409 RESID 63 (E): C 173.775 173.775 175.487 -1.712 RESID 63 (E): CA 54.961 54.961 54.200 0.761 RESID 63 (E): CB 33.557 33.557 33.675 -0.118 RESID 63 (E): H 7.001 7.001 7.597 -0.596 RESID 64 (C): N 111.402 111.402 120.650 -9.248 RESID 64 (C): HA 4.509 4.509 5.115 -0.606 RESID 64 (C): C 173.371 173.371 174.292 -0.921 RESID 64 (C): CA 55.647 55.647 57.280 -1.633 RESID 64 (C): CB 31.267 31.267 28.582 2.684 RESID 64 (C): H 6.622 6.622 8.689 -2.067 RESID 65 (R): N 117.835 117.835 121.039 -3.204 RESID 65 (R): HA 4.674 4.674 4.275 0.399 RESID 65 (R): C 174.820 174.820 173.673 1.147 RESID 65 (R): CA 53.587 53.587 55.039 -1.452 RESID 65 (R): CB 39.737 39.737 33.115 6.622 RESID 65 (R): H 8.621 8.621 8.992 -0.371 RESID 66 (Y): N 114.314 114.314 118.397 -4.083 RESID 66 (Y): HA 6.075 6.075 5.221 0.854 RESID 66 (Y): C 176.068 176.068 176.050 0.018 RESID 66 (Y): CA 54.846 54.846 56.246 -1.400 RESID 66 (Y): CB 41.798 41.798 42.190 -0.392 RESID 66 (Y): H 8.256 8.256 9.029 -0.773 RESID 67 (G): N 107.717 107.717 107.531 0.186 RESID 67 (G): C 170.135 170.135 171.979 -1.844 RESID 67 (G): CA 45.575 45.575 45.196 0.380 RESID 67 (G): H 9.831 9.831 8.916 0.915 RESID 68 (L): N 127.494 127.494 126.224 1.270 RESID 68 (L): HA 5.494 5.494 5.209 0.285 RESID 68 (L): C 173.674 173.674 174.366 -0.692 RESID 68 (L): CA 53.324 53.324 53.850 -0.526 RESID 68 (L): CB 47.177 47.177 44.709 2.469 RESID 68 (L): H 9.391 9.391 8.782 0.609 RESID 69 (F): N 126.775 126.775 128.064 -1.289 RESID 69 (F): HA 4.503 4.503 5.131 -0.628 RESID 69 (F): C 172.629 172.629 173.935 -1.306 RESID 69 (F): CA 56.334 56.334 56.574 -0.240 RESID 69 (F): CB 43.744 43.744 42.114 1.630 RESID 69 (F): H 8.017 8.017 9.530 -1.513 RESID 70 (D): N 126.639 126.639 128.172 -1.533 RESID 70 (D): HA 4.791 4.791 5.306 -0.515 RESID 70 (D): C 172.764 172.764 175.204 -2.440 RESID 70 (D): CA 53.129 53.129 53.563 -0.434 RESID 70 (D): CB 40.653 40.653 40.878 -0.225 RESID 70 (D): H 7.087 7.087 8.620 -1.533 RESID 71 (F): N 129.107 129.107 119.342 9.765 RESID 71 (F): HA 4.696 4.696 5.220 -0.524 RESID 71 (F): C 174.315 174.315 173.559 0.756 RESID 71 (F): CA 58.852 58.852 56.021 2.831 RESID 71 (F): CB 42.713 42.713 42.184 0.529 RESID 71 (F): H 8.656 8.656 7.964 0.692 RESID 72 (E): N 126.483 126.483 121.368 5.115 RESID 72 (E): HA 5.151 5.151 4.814 0.337 RESID 72 (E): C 175.090 175.090 174.884 0.206 RESID 72 (E): CA 54.732 54.732 54.934 -0.203 RESID 72 (E): CB 31.840 31.840 30.598 1.242 RESID 72 (E): H 8.134 8.134 8.701 -0.567 RESID 73 (Y): N 120.527 120.527 126.972 -6.445 RESID 73 (Y): HA 4.675 4.675 4.939 -0.264 RESID 73 (Y): C 172.966 172.966 174.301 -1.335 RESID 73 (Y): CA 55.991 55.991 56.886 -0.895 RESID 73 (Y): CB 39.509 39.509 41.577 -2.068 RESID 73 (Y): H 8.504 8.504 7.969 0.535 RESID 74 (M): N 118.604 118.604 125.451 -6.847 RESID 74 (M): HA 4.729 4.729 5.086 -0.357 RESID 74 (M): C 176.000 176.000 174.183 1.817 RESID 74 (M): CA 53.930 53.930 54.453 -0.523 RESID 74 (M): CB 32.412 32.412 34.250 -1.838 RESID 74 (M): H 8.752 8.752 8.363 0.389 RESID 75 (H): N 123.810 123.810 122.996 0.814 RESID 75 (H): HA 4.675 4.675 4.690 -0.015 RESID 75 (H): C 174.112 174.112 173.552 0.560 RESID 75 (H): CA 55.762 55.762 55.681 0.081 RESID 75 (H): CB 32.755 32.755 34.142 -1.387 RESID 75 (H): H 8.902 8.902 8.301 0.601 RESID 76 (Q): N 125.324 125.324 123.498 1.826 RESID 76 (Q): HA 4.296 4.296 4.299 -0.003 RESID 76 (Q): C 175.056 175.056 175.760 -0.704 RESID 76 (Q): CA 55.189 55.189 55.836 -0.647 RESID 76 (Q): CB 29.551 29.551 28.459 1.092 RESID 76 (Q): H 8.292 8.292 8.126 0.166 RESID 77 (C): N 123.013 123.013 123.566 -0.553 RESID 77 (C): HA 4.296 4.296 4.655 -0.359 RESID 77 (C): C 174.719 174.719 175.087 -0.368 RESID 77 (C): CA 58.738 58.738 57.796 0.942 RESID 77 (C): CB 27.948 27.948 27.359 0.589 RESID 77 (C): H 8.420 8.420 8.794 -0.374 RESID 78 (Q): N 123.960 123.960 124.658 -0.698 RESID 78 (Q): HA 4.100 4.100 3.912 0.188 RESID 78 (Q): C 176.910 176.910 175.609 1.301 RESID 78 (Q): CA 57.021 57.021 56.744 0.277 RESID 78 (Q): CB 28.635 28.635 26.562 2.073 RESID 78 (Q): H 8.658 8.658 9.249 -0.591 RESID 79 (G): N 111.173 111.173 104.030 7.143 RESID 79 (G): C 174.315 174.315 174.839 -0.524 RESID 79 (G): CA 45.460 45.460 44.994 0.466 RESID 79 (G): H 8.636 8.636 8.200 0.436 RESID 80 (T): N 111.761 111.761 117.320 -5.559 RESID 80 (T): HA 4.483 4.483 4.241 0.242 RESID 80 (T): C 174.483 174.483 174.260 0.223 RESID 80 (T): CA 60.912 60.912 63.137 -2.225 RESID 80 (T): CB 70.413 70.413 69.587 0.826 RESID 80 (T): H 7.730 7.730 7.755 -0.025 RESID 81 (S): N 116.277 116.277 121.667 -5.390 RESID 81 (S): HA 3.810 3.810 4.388 -0.578 RESID 81 (S): C 174.517 174.517 174.878 -0.361 RESID 81 (S): CA 58.738 58.738 58.532 0.206 RESID 81 (S): CB 63.545 63.545 62.104 1.441 RESID 81 (S): H 8.312 8.312 8.733 -0.421 RESID 82 (E): N 121.911 121.911 120.902 1.009 RESID 82 (E): HA 4.249 4.249 4.272 -0.023 RESID 82 (E): C 176.202 176.202 176.852 -0.650 RESID 82 (E): CA 56.449 56.449 56.539 -0.090 RESID 82 (E): CB 30.695 30.695 29.898 0.797 RESID 82 (E): H 8.058 8.058 7.789 0.269 RESID 83 (S): N 117.340 117.340 114.397 2.943 RESID 83 (S): HA 4.292 4.292 4.137 0.155 RESID 83 (S): C 174.146 174.146 173.532 0.614 RESID 83 (S): CA 58.165 58.165 58.489 -0.324 RESID 83 (S): CB 64.461 64.461 61.992 2.469 RESID 83 (S): H 8.355 8.355 7.887 0.468 RESID 84 (S): N 117.340 117.340 118.715 -1.375 RESID 84 (S): HA 4.734 4.734 4.245 0.489 RESID 84 (S): C 173.236 173.236 174.013 -0.777 RESID 84 (S): CA 57.708 57.708 59.472 -1.764 RESID 84 (S): CB 64.919 64.919 63.615 1.304 RESID 84 (S): H 8.435 8.435 8.258 0.177 RESID 85 (K): N 123.283 123.283 128.460 -5.177 RESID 85 (K): HA 4.455 4.455 4.806 -0.350 RESID 85 (K): C 176.236 176.236 175.573 0.663 RESID 85 (K): CA 56.677 56.677 54.923 1.754 RESID 85 (K): CB 32.755 32.755 33.342 -0.586 RESID 85 (K): H 8.274 8.274 8.506 -0.232 RESID 86 (K): N 125.176 125.176 125.898 -0.722 RESID 86 (K): HA 4.305 4.305 4.574 -0.269 RESID 86 (K): C 174.753 174.753 175.023 -0.270 RESID 86 (K): CA 54.388 54.388 54.775 -0.387 RESID 86 (K): CB 34.358 34.358 35.305 -0.947 RESID 86 (K): H 8.590 8.590 7.901 0.689 RESID 87 (Q): N 118.903 118.903 124.706 -5.803 RESID 87 (Q): HA 5.169 5.169 4.499 0.670 RESID 87 (Q): C 175.562 175.562 175.509 0.053 RESID 87 (Q): CA 54.617 54.617 56.087 -1.470 RESID 87 (Q): CB 30.695 30.695 28.715 1.980 RESID 87 (Q): H 7.946 7.946 8.627 -0.681 RESID 88 (K): N 124.114 124.114 125.474 -1.360 RESID 88 (K): HA 4.638 4.638 4.413 0.225 RESID 88 (K): C 174.449 174.449 174.594 -0.145 RESID 88 (K): CA 55.418 55.418 54.821 0.597 RESID 88 (K): CB 36.876 36.876 35.313 1.563 RESID 88 (K): H 9.258 9.258 8.889 0.369 RESID 89 (L): N 123.968 123.968 124.405 -0.437 RESID 89 (L): HA 5.120 5.120 5.036 0.084 RESID 89 (L): C 176.843 176.843 176.038 0.805 RESID 89 (L): CA 54.617 54.617 54.555 0.062 RESID 89 (L): CB 43.972 43.972 42.383 1.589 RESID 89 (L): H 8.318 8.318 8.438 -0.120 RESID 90 (F): N 118.366 118.366 122.391 -4.025 RESID 90 (F): HA 5.447 5.447 5.321 0.126 RESID 90 (F): C 171.786 171.786 174.433 -2.647 RESID 90 (F): CA 55.189 55.189 56.818 -1.629 RESID 90 (F): CB 43.286 43.286 43.588 -0.302 RESID 90 (F): H 8.465 8.465 9.474 -1.009 RESID 91 (L): N 121.719 121.719 125.833 -4.114 RESID 91 (L): HA 5.505 5.505 5.406 0.099 RESID 91 (L): C 174.449 174.449 175.430 -0.981 RESID 91 (L): CA 52.900 52.900 53.791 -0.891 RESID 91 (L): CB 47.177 47.177 44.998 2.179 RESID 91 (L): H 8.437 8.437 9.471 -1.034 RESID 92 (M): N 126.389 126.389 125.549 0.840 RESID 92 (M): HA 6.176 6.176 5.945 0.231 RESID 92 (M): C 176.169 176.169 175.351 0.818 RESID 92 (M): CA 53.015 53.015 53.701 -0.686 RESID 92 (M): CB 39.623 39.623 34.634 4.989 RESID 92 (M): H 10.273 10.273 9.580 0.693 RESID 93 (S): N 120.841 120.841 119.119 1.722 RESID 93 (S): HA 4.885 4.885 5.141 -0.256 RESID 93 (S): C 172.225 172.225 173.183 -0.958 RESID 93 (S): CA 56.563 56.563 58.091 -1.528 RESID 93 (S): CB 63.545 63.545 65.474 -1.929 RESID 93 (S): H 9.038 9.038 9.366 -0.328 RESID 94 (W): N 129.918 129.918 131.021 -1.103 RESID 94 (W): HA 5.147 5.147 5.303 -0.156 RESID 94 (W): C 173.270 173.270 174.410 -1.140 RESID 94 (W): CA 54.961 54.961 56.351 -1.390 RESID 94 (W): CB 30.695 30.695 31.012 -0.317 RESID 94 (W): H 9.001 9.001 9.413 -0.412 RESID 95 (C): N 122.538 122.538 126.958 -4.420 RESID 95 (C): HA 4.821 4.821 4.693 0.128 RESID 95 (C): CA 53.813 53.813 55.369 -1.556 RESID 95 (C): H 7.319 7.319 8.889 -1.570 RESID 96 (P): HA 3.819 3.819 4.502 -0.683 RESID 96 (P): C 177.888 177.888 176.798 1.090 RESID 96 (P): CA 61.828 61.828 63.109 -1.281 RESID 96 (P): CB 31.840 31.840 31.070 0.770 RESID 97 (D): N 118.960 118.960 124.754 -5.794 RESID 97 (D): HA 4.058 4.058 4.218 -0.160 RESID 97 (D): C 176.809 176.809 177.369 -0.560 RESID 97 (D): CA 56.906 56.906 57.248 -0.342 RESID 97 (D): CB 40.882 40.882 40.501 0.381 RESID 97 (D): H 8.040 8.040 8.358 -0.318 RESID 98 (T): N 104.267 104.267 113.951 -9.684 RESID 98 (T): HA 3.856 3.856 4.192 -0.336 RESID 98 (T): C 174.921 174.921 173.925 0.996 RESID 98 (T): CA 61.599 61.599 63.601 -2.002 RESID 98 (T): CB 68.925 68.925 68.545 0.380 RESID 98 (T): H 6.917 6.917 7.924 -1.007 RESID 99 (A): N 125.807 125.807 124.224 1.583 RESID 99 (A): HA 4.016 4.016 4.423 -0.407 RESID 99 (A): C 177.045 177.045 176.073 0.972 RESID 99 (A): CA 52.099 52.099 51.161 0.938 RESID 99 (A): CB 19.020 19.020 18.414 0.606 RESID 99 (A): H 7.496 7.496 7.264 0.232 RESID 100 (K): N 119.465 119.465 125.696 -6.231 RESID 100 (K): HA 4.085 4.085 3.979 0.106 RESID 100 (K): C 178.832 178.832 176.515 2.317 RESID 100 (K): CA 56.334 56.334 56.455 -0.121 RESID 100 (K): CB 32.527 32.527 32.591 -0.064 RESID 100 (K): H 8.271 8.271 7.977 0.294 RESID 101 (V): N 123.351 123.351 121.075 2.276 RESID 101 (V): HA 3.397 3.397 3.705 -0.308 RESID 101 (V): C 177.584 177.584 177.435 0.149 RESID 101 (V): CA 66.979 66.979 65.078 1.901 RESID 101 (V): CB 31.496 31.496 31.995 -0.499 RESID 101 (V): H 8.518 8.518 8.686 -0.168 RESID 102 (K): N 118.249 118.249 118.606 -0.357 RESID 102 (K): HA 3.931 3.931 4.194 -0.263 RESID 102 (K): C 179.540 179.540 178.397 1.143 RESID 102 (K): CA 59.882 59.882 58.436 1.446 RESID 102 (K): CB 32.298 32.298 31.970 0.328 RESID 102 (K): H 8.558 8.558 8.193 0.365 RESID 103 (K): N 118.668 118.668 120.455 -1.787 RESID 103 (K): HA 4.118 4.118 4.229 -0.111 RESID 103 (K): C 177.921 177.921 178.264 -0.343 RESID 103 (K): CA 58.394 58.394 58.541 -0.147 RESID 103 (K): CB 31.840 31.840 32.589 -0.749 RESID 103 (K): H 6.854 6.854 8.091 -1.237 RESID 104 (K): N 119.199 119.199 119.417 -0.218 RESID 104 (K): HA 3.894 3.894 4.416 -0.522 RESID 104 (K): C 180.011 180.011 178.686 1.325 RESID 104 (K): CA 60.684 60.684 57.844 2.840 RESID 104 (K): CB 31.725 31.725 31.542 0.183 RESID 104 (K): H 8.048 8.048 8.083 -0.035 RESID 105 (M): N 118.021 118.021 120.312 -2.291 RESID 105 (M): HA 4.121 4.121 4.289 -0.168 RESID 105 (M): C 178.899 178.899 177.379 1.520 RESID 105 (M): CA 58.509 58.509 57.435 1.074 RESID 105 (M): CB 32.069 32.069 31.982 0.087 RESID 105 (M): H 8.546 8.546 7.542 1.004 RESID 106 (L): N 122.895 122.895 117.030 5.865 RESID 106 (L): HA 4.036 4.036 3.998 0.038 RESID 106 (L): C 179.910 179.910 179.846 0.064 RESID 106 (L): CA 58.165 58.165 57.778 0.387 RESID 106 (L): CB 41.912 41.912 40.908 1.004 RESID 106 (L): H 7.674 7.674 7.522 0.152 RESID 107 (Y): N 119.036 119.036 119.043 -0.007 RESID 107 (Y): HA 4.034 4.034 4.679 -0.645 RESID 107 (Y): C 181.360 181.360 177.639 3.721 RESID 107 (Y): CA 60.912 60.912 60.522 0.390 RESID 107 (Y): CB 37.677 37.677 37.881 -0.204 RESID 107 (Y): H 8.669 8.669 7.695 0.974 RESID 108 (S): N 118.372 118.372 114.860 3.512 RESID 108 (S): HA 4.324 4.324 3.659 0.665 RESID 108 (S): C 178.023 178.023 176.321 1.702 RESID 108 (S): CA 62.286 62.286 61.630 0.656 RESID 108 (S): CB 63.545 63.545 62.290 1.255 RESID 108 (S): H 8.973 8.973 7.671 1.302 RESID 109 (S): N 116.727 116.727 116.067 0.660 RESID 109 (S): HA 4.292 4.292 4.308 -0.016 RESID 109 (S): C 176.405 176.405 176.597 -0.192 RESID 109 (S): CA 61.370 61.370 61.016 0.354 RESID 109 (S): CB 63.202 63.202 63.584 -0.382 RESID 109 (S): H 8.353 8.353 7.449 0.904 RESID 110 (S): N 115.229 115.229 118.734 -3.505 RESID 110 (S): HA 4.549 4.549 4.113 0.436 RESID 110 (S): C 172.899 172.899 175.962 -3.063 RESID 110 (S): CA 59.424 59.424 61.301 -1.877 RESID 110 (S): CB 62.973 62.973 62.974 -0.001 RESID 110 (S): H 7.236 7.236 7.657 -0.421 RESID 111 (F): N 120.978 120.978 122.214 -1.236 RESID 111 (F): HA 4.015 4.015 3.743 0.272 RESID 111 (F): C 177.483 177.483 176.615 0.868 RESID 111 (F): CA 57.708 57.708 61.482 -3.774 RESID 111 (F): CB 38.364 38.364 38.876 -0.512 RESID 111 (F): H 7.069 7.069 8.373 -1.304 RESID 112 (D): N 116.485 116.485 118.767 -2.282 RESID 112 (D): HA 3.753 3.753 4.222 -0.469 RESID 112 (D): C 177.281 177.281 177.503 -0.222 RESID 112 (D): CA 57.479 57.479 56.181 1.298 RESID 112 (D): CB 40.424 40.424 41.010 -0.586 RESID 112 (D): H 8.305 8.305 7.605 0.700 RESID 113 (A): N 121.059 121.059 122.387 -1.328 RESID 113 (A): HA 3.753 3.753 3.937 -0.184 RESID 113 (A): C 180.416 180.416 179.741 0.675 RESID 113 (A): CA 54.846 54.846 54.955 -0.109 RESID 113 (A): CB 17.075 17.075 18.750 -1.675 RESID 113 (A): H 7.393 7.393 7.345 0.048 RESID 114 (L): N 118.535 118.535 115.573 2.962 RESID 114 (L): HA 3.632 3.632 3.934 -0.302 RESID 114 (L): C 178.191 178.191 178.033 0.158 RESID 114 (L): CA 56.906 56.906 56.403 0.503 RESID 114 (L): CB 41.340 41.340 40.038 1.302 RESID 114 (L): H 6.647 6.647 8.215 -1.568 RESID 115 (K): N 117.340 117.340 119.176 -1.836 RESID 115 (K): HA 3.229 3.229 3.641 -0.412 RESID 115 (K): C 179.877 179.877 177.936 1.941 RESID 115 (K): CA 59.424 59.424 59.363 0.061 RESID 115 (K): CB 31.954 31.954 31.539 0.415 RESID 115 (K): H 7.730 7.730 7.467 0.263 RESID 116 (K): N 116.144 116.144 117.271 -1.127 RESID 116 (K): HA 3.700 3.700 4.042 -0.342 RESID 116 (K): C 177.652 177.652 178.152 -0.500 RESID 116 (K): CA 58.394 58.394 58.531 -0.137 RESID 116 (K): CB 32.527 32.527 32.315 0.213 RESID 116 (K): H 7.714 7.714 7.434 0.280 RESID 117 (S): N 111.789 111.789 114.739 -2.950 RESID 117 (S): HA 4.179 4.179 4.189 -0.010 RESID 117 (S): C 174.483 174.483 175.306 -0.823 RESID 117 (S): CA 60.912 60.912 60.775 0.137 RESID 117 (S): CB 64.232 64.232 64.392 -0.160 RESID 117 (S): H 6.957 6.957 7.533 -0.576 RESID 118 (L): N 122.293 122.293 115.474 6.819 RESID 118 (L): HA 3.922 3.922 4.285 -0.363 RESID 118 (L): C 175.730 175.730 175.938 -0.208 RESID 118 (L): CA 52.214 52.214 53.661 -1.447 RESID 118 (L): CB 37.448 37.448 41.352 -3.904 RESID 118 (L): H 6.997 6.997 7.926 -0.929 RESID 119 (V): N 121.059 121.059 120.834 0.225 RESID 119 (V): HA 3.627 3.627 3.818 -0.191 RESID 119 (V): C 178.697 178.697 177.290 1.407 RESID 119 (V): CA 64.919 64.919 64.299 0.620 RESID 119 (V): CB 31.382 31.382 32.306 -0.924 RESID 119 (V): H 7.347 7.347 7.055 0.292 RESID 120 (G): N 117.377 117.377 116.127 1.250 RESID 120 (G): C 174.517 174.517 174.198 0.319 RESID 120 (G): CA 44.888 44.888 44.558 0.330 RESID 120 (G): H 9.077 9.077 8.686 0.391 RESID 121 (V): N 122.254 122.254 122.211 0.043 RESID 121 (V): HA 3.762 3.762 3.684 0.078 RESID 121 (V): C 175.966 175.966 176.027 -0.061 RESID 121 (V): CA 64.117 64.117 64.082 0.035 RESID 121 (V): CB 31.611 31.611 32.127 -0.516 RESID 121 (V): H 7.316 7.316 7.604 -0.288 RESID 122 (Q): N 123.484 123.484 126.049 -2.565 RESID 122 (Q): HA 4.253 4.253 4.128 0.125 RESID 122 (Q): C 174.854 174.854 176.239 -1.385 RESID 122 (Q): CA 56.105 56.105 57.941 -1.835 RESID 122 (Q): CB 31.039 31.039 29.328 1.712 RESID 122 (Q): H 8.678 8.678 8.365 0.313 RESID 123 (K): N 117.871 117.871 119.058 -1.187 RESID 123 (K): HA 4.310 4.310 4.496 -0.186 RESID 123 (K): C 173.000 173.000 174.350 -1.350 RESID 123 (K): CA 53.358 53.358 55.238 -1.880 RESID 123 (K): CB 34.816 34.816 35.358 -0.542 RESID 123 (K): H 6.726 6.726 7.431 -0.705 RESID 124 (Y): N 123.352 123.352 121.793 1.559 RESID 124 (Y): HA 5.899 5.899 5.743 0.156 RESID 124 (Y): C 175.663 175.663 174.918 0.745 RESID 124 (Y): CA 54.846 54.846 55.465 -0.619 RESID 124 (Y): CB 40.424 40.424 39.690 0.734 RESID 124 (Y): H 8.441 8.441 8.008 0.433 RESID 125 (I): N 122.835 122.835 123.638 -0.803 RESID 125 (I): HA 4.402 4.402 4.749 -0.347 RESID 125 (I): C 174.348 174.348 174.279 0.069 RESID 125 (I): CA 59.882 59.882 59.750 0.132 RESID 125 (I): CB 42.256 42.256 42.538 -0.282 RESID 125 (I): H 9.123 9.123 9.373 -0.250 RESID 126 (Q): N 126.869 126.869 128.900 -2.031 RESID 126 (Q): HA 4.877 4.877 5.221 -0.344 RESID 126 (Q): C 174.146 174.146 174.174 -0.028 RESID 126 (Q): CA 55.075 55.075 54.695 0.380 RESID 126 (Q): CB 29.551 29.551 30.835 -1.284 RESID 126 (Q): H 8.916 8.916 8.666 0.250 RESID 127 (A): N 127.414 127.414 128.697 -1.283 RESID 127 (A): HA 4.963 4.963 4.841 0.122 RESID 127 (A): C 176.539 176.539 176.979 -0.440 RESID 127 (A): CA 50.954 50.954 50.819 0.135 RESID 127 (A): CB 21.882 21.882 21.504 0.378 RESID 127 (A): H 8.829 8.829 9.286 -0.457 RESID 128 (T): N 112.753 112.753 113.990 -1.237 RESID 128 (T): HA 3.994 3.994 4.549 -0.555 RESID 128 (T): C 172.933 172.933 174.055 -1.122 RESID 128 (T): CA 60.912 60.912 62.373 -1.461 RESID 128 (T): CB 70.527 70.527 69.424 1.103 RESID 128 (T): H 9.350 9.350 8.633 0.717 RESID 129 (D): N 118.551 118.551 117.615 0.936 RESID 129 (D): HA 4.578 4.578 4.197 0.381 RESID 129 (D): C 176.573 176.573 176.276 0.297 RESID 129 (D): CA 53.015 53.015 52.862 0.153 RESID 129 (D): CB 43.744 43.744 41.891 1.853 RESID 129 (D): H 7.602 7.602 7.526 0.076 RESID 130 (L): N 122.387 122.387 120.348 2.039 RESID 130 (L): HA 3.977 3.977 4.499 -0.522 RESID 130 (L): C 179.202 179.202 177.983 1.219 RESID 130 (L): CA 58.051 58.051 57.120 0.931 RESID 130 (L): CB 41.569 41.569 42.167 -0.598 RESID 130 (L): H 8.910 8.910 8.706 0.204 RESID 131 (S): N 116.410 116.410 115.399 1.011 RESID 131 (S): HA 3.856 3.856 4.349 -0.493 RESID 131 (S): C 177.180 177.180 175.485 1.695 RESID 131 (S): CA 62.515 62.515 61.006 1.509 RESID 131 (S): CB 68.352 68.352 63.311 5.041 RESID 131 (S): H 8.645 8.645 8.872 -0.227 RESID 132 (E): N 120.840 120.840 118.104 2.736 RESID 132 (E): HA 4.070 4.070 4.442 -0.372 RESID 132 (E): C 175.427 175.427 175.441 -0.014 RESID 132 (E): CA 57.021 57.021 55.989 1.032 RESID 132 (E): CB 31.039 31.039 30.779 0.260 RESID 132 (E): H 7.749 7.749 7.897 -0.148 RESID 133 (A): N 117.182 117.182 122.407 -5.225 RESID 133 (A): HA 4.351 4.351 4.658 -0.307 RESID 133 (A): C 175.730 175.730 175.498 0.232 RESID 133 (A): CA 50.382 50.382 51.395 -1.013 RESID 133 (A): CB 20.279 20.279 19.833 0.446 RESID 133 (A): H 7.347 7.347 7.218 0.129 RESID 134 (S): N 115.197 115.197 117.020 -1.823 RESID 134 (S): HA 4.185 4.185 4.606 -0.421 RESID 134 (S): C 173.067 173.067 174.517 -1.450 RESID 134 (S): CA 58.509 58.509 56.557 1.952 RESID 134 (S): CB 64.690 64.690 64.927 -0.237 RESID 134 (S): H 7.061 7.061 8.338 -1.277 RESID 135 (R): N 122.190 122.190 123.149 -0.959 RESID 135 (R): HA 4.185 4.185 3.600 0.585 RESID 135 (R): C 177.888 177.888 177.109 0.779 RESID 135 (R): CA 60.111 60.111 59.183 0.928 RESID 135 (R): CB 29.551 29.551 29.602 -0.052 RESID 135 (R): H 8.961 8.961 8.923 0.038 RESID 136 (E): N 115.480 115.480 119.391 -3.911 RESID 136 (E): HA 3.795 3.795 4.071 -0.276 RESID 136 (E): C 178.865 178.865 177.402 1.463 RESID 136 (E): CA 59.997 59.997 58.832 1.165 RESID 136 (E): CB 28.749 28.749 29.427 -0.678 RESID 136 (E): H 8.588 8.588 7.911 0.677 RESID 137 (A): N 123.947 123.947 120.490 3.457 RESID 137 (A): HA 3.922 3.922 4.470 -0.548 RESID 137 (A): C 181.191 181.191 178.984 2.207 RESID 137 (A): CA 54.846 54.846 53.597 1.249 RESID 137 (A): CB 18.334 18.334 19.198 -0.864 RESID 137 (A): H 7.578 7.578 7.351 0.227 RESID 138 (V): N 119.326 119.326 119.385 -0.059 RESID 138 (V): HA 3.905 3.905 3.269 0.636 RESID 138 (V): C 177.584 177.584 177.230 0.354 RESID 138 (V): CA 66.635 66.635 66.486 0.149 RESID 138 (V): CB 31.039 31.039 31.318 -0.279 RESID 138 (V): H 8.108 8.108 8.055 0.053 RESID 139 (E): N 119.418 119.418 118.632 0.786 RESID 139 (E): HA 4.071 4.071 3.664 0.407 RESID 139 (E): C 178.157 178.157 178.069 0.088 RESID 139 (E): CA 60.569 60.569 59.502 1.067 RESID 139 (E): CB 29.093 29.093 28.699 0.394 RESID 139 (E): H 8.248 8.248 7.616 0.632 RESID 140 (E): N 116.410 116.410 119.657 -3.247 RESID 140 (E): HA 3.731 3.731 3.998 -0.267 RESID 140 (E): C 179.202 179.202 178.623 0.579 RESID 140 (E): CA 59.424 59.424 58.653 0.771 RESID 140 (E): CB 29.093 29.093 29.124 -0.031 RESID 140 (E): H 7.305 7.305 7.870 -0.565 RESID 141 (K): N 118.210 118.210 119.124 -0.914 RESID 141 (K): HA 3.930 3.930 4.030 -0.100 RESID 141 (K): C 179.607 179.607 178.568 1.039 RESID 141 (K): CA 58.394 58.394 58.762 -0.368 RESID 141 (K): CB 32.183 32.183 31.850 0.333 RESID 141 (K): H 7.292 7.292 7.403 -0.111 RESID 142 (L): N 119.472 119.472 116.768 2.704 RESID 142 (L): HA 3.680 3.680 3.139 0.541 RESID 142 (L): C 178.663 178.663 177.890 0.773 RESID 142 (L): CA 57.364 57.364 57.197 0.167 RESID 142 (L): CB 40.424 40.424 41.523 -1.099 RESID 142 (L): H 8.112 8.112 7.370 0.742 RESID 143 (R): N 117.384 117.384 117.986 -0.602 RESID 143 (R): HA 3.960 3.960 4.187 -0.227 RESID 143 (R): C 177.989 177.989 178.419 -0.430 RESID 143 (R): CA 58.051 58.051 58.145 -0.094 RESID 143 (R): CB 30.695 30.695 29.817 0.878 RESID 143 (R): H 7.832 7.832 8.189 -0.357 RESID 144 (A): N 121.192 121.192 122.468 -1.276 RESID 144 (A): HA 4.081 4.081 4.241 -0.160 RESID 144 (A): C 178.697 178.697 177.980 0.717 RESID 144 (A): CA 53.930 53.930 53.915 0.015 RESID 144 (A): CB 18.791 18.791 18.657 0.134 RESID 144 (A): H 7.284 7.284 7.945 -0.661 RESID 145 (T): N 109.503 109.503 111.989 -2.486 RESID 145 (T): HA 4.270 4.270 4.501 -0.231 RESID 145 (T): C 174.787 174.787 173.844 0.943 RESID 145 (T): CA 61.828 61.828 63.067 -1.239 RESID 145 (T): CB 68.925 68.925 69.198 -0.273 RESID 145 (T): H 7.690 7.690 7.592 0.098 RESID 146 (D): N 122.786 122.786 120.679 2.107 RESID 146 (D): HA 4.544 4.544 4.785 -0.241 RESID 146 (D): C 176.000 176.000 174.635 1.365 RESID 146 (D): CA 54.732 54.732 53.147 1.585 RESID 146 (D): CB 41.111 41.111 43.998 -2.887 RESID 146 (D): H 7.873 7.873 7.619 0.254 RESID 147 (R): N 120.926 120.926 119.619 1.307 RESID 147 (R): HA 4.270 4.270 4.580 -0.310 RESID 147 (R): C 175.427 175.427 174.872 0.555 RESID 147 (R): CA 56.105 56.105 55.618 0.487 RESID 147 (R): CB 30.695 30.695 30.753 -0.058 RESID 147 (R): H 8.048 8.048 8.459 -0.411 N HA C CA CB H RESID 3 (S): 0.184 -0.172 0.423 -1.108 -0.653 -0.313 RESID 4 (G): -1.041 ----- 0.334 0.305 ----- 0.477 RESID 5 (V): -6.324 -0.523 0.518 0.833 -1.066 -0.436 RESID 6 (T): -6.169 -0.100 -0.042 -1.767 1.398 -0.272 RESID 7 (V): -4.868 -0.033 0.595 0.092 0.723 -0.065 RESID 8 (S): 2.469 -0.313 0.852 0.617 -0.609 0.702 RESID 9 (D): -0.135 -0.147 1.245 0.990 -0.463 0.052 RESID 10 (V): -0.369 0.301 1.790 -0.858 0.505 -0.020 RESID 11 (C): 3.533 -0.375 -0.112 1.607 0.045 0.037 RESID 12 (K): -2.921 -0.323 0.727 -0.008 -0.362 -0.694 RESID 13 (T): -0.740 -0.124 0.870 -0.870 -0.675 -0.044 RESID 14 (T): -0.353 0.082 0.547 0.406 -5.974 0.631 RESID 15 (Y): -2.242 0.045 -0.234 -0.719 -0.010 -0.416 RESID 16 (E): 2.136 -0.392 -0.004 0.539 -0.618 -0.368 RESID 17 (E): -1.006 -0.071 0.538 0.563 -0.678 0.235 RESID 18 (I): -3.047 -0.310 -0.316 1.716 0.231 -0.924 RESID 19 (K): 5.017 -0.517 -0.468 0.883 0.784 0.933 RESID 20 (K): -3.415 -0.129 -0.022 0.103 -0.863 1.166 RESID 21 (D): -4.141 -0.071 -0.205 1.003 0.806 -1.780 RESID 22 (K): 0.921 -0.096 0.468 -0.191 -0.937 -0.593 RESID 23 (K): -2.793 -0.509 -2.588 1.166 1.773 -0.662 RESID 24 (H): -8.913 -0.644 0.371 -5.708 2.182 -1.720 RESID 25 (R): -3.962 -0.323 -1.960 -2.280 -2.683 0.156 RESID 26 (Y): -4.979 -0.492 -0.942 -0.336 0.259 -1.350 RESID 27 (V): -4.708 0.103 -0.081 0.346 0.748 0.567 RESID 28 (I): -3.890 0.190 0.564 -1.584 0.240 -0.184 RESID 29 (F): -1.239 0.346 -1.890 -0.606 1.155 0.303 RESID 30 (Y): -1.575 0.543 3.084 -2.201 -1.657 0.185 RESID 31 (I): -5.697 -0.392 -0.289 1.322 -1.159 0.618 RESID 32 (R): 2.044 -0.223 1.071 -1.475 0.017 0.237 RESID 33 (D): 3.240 0.005 -1.881 -0.699 -0.328 0.141 RESID 34 (E): -2.792 0.744 -0.220 0.309 -0.858 -0.176 RESID 35 (K): 1.518 -0.074 1.096 1.153 2.082 0.042 RESID 36 (Q): 1.149 0.034 -0.268 0.260 -0.813 -0.703 RESID 37 (I): 7.526 -0.189 -1.653 1.092 -1.117 0.153 RESID 38 (D): 2.369 -0.098 0.651 -0.658 0.445 0.547 RESID 39 (V): -0.207 -0.793 -0.158 1.956 -1.071 0.107 RESID 40 (E): 1.906 -0.287 -0.845 0.722 1.228 0.754 RESID 41 (T): -5.552 -0.134 -0.736 -0.511 1.220 -0.348 RESID 42 (V): 2.348 -0.617 0.028 1.844 0.762 -0.180 RESID 43 (A): -1.930 -0.225 2.094 0.046 -1.442 -1.263 RESID 44 (D): 1.080 -0.144 -1.915 2.327 -1.661 -0.015 RESID 45 (R): -2.802 -0.583 -1.221 -1.289 0.517 -0.684 RESID 46 (N): -5.741 0.186 -0.279 -2.389 -0.895 -0.232 RESID 47 (A): 1.820 -0.453 0.296 1.925 0.250 0.076 RESID 48 (E): -3.971 0.383 0.818 -0.007 1.726 -0.363 RESID 49 (Y): 2.075 -0.279 -0.799 0.326 0.580 0.429 RESID 50 (D): -3.772 -0.208 0.252 -1.102 -0.096 -0.439 RESID 51 (Q): 0.623 -0.187 -1.149 0.386 0.120 -0.293 RESID 52 (F): -0.475 -0.968 -1.159 -0.890 -0.454 -0.884 RESID 53 (L): -2.018 -0.155 1.098 -0.488 1.159 -0.443 RESID 54 (E): -0.708 -0.148 0.548 -0.196 -0.215 -1.098 RESID 55 (D): 1.632 -0.029 0.808 -0.203 -0.545 0.067 RESID 56 (I): 7.133 -0.316 -3.439 0.418 -0.641 1.216 RESID 57 (Q): -5.667 -0.070 1.228 -1.433 3.828 -1.707 RESID 58 (K): 5.046 -0.262 -0.376 1.037 0.055 -0.386 RESID 59 (C): -1.909 -0.336 -0.149 -0.425 -2.526 0.135 RESID 60 (G): 2.153 ----- ----- -2.811 ----- -0.253 RESID 61 (P): ----- -0.795 0.328 0.577 -1.094 ----- RESID 62 (G): -0.471 ----- 0.269 1.004 ----- 0.075 RESID 63 (E): 0.891 -0.409 -1.712 0.761 -0.118 -0.596 RESID 64 (C): -9.248 -0.606 -0.921 -1.633 2.684 -2.067 RESID 65 (R): -3.204 0.399 1.147 -1.452 6.622 -0.371 RESID 66 (Y): -4.083 0.854 0.018 -1.400 -0.392 -0.773 RESID 67 (G): 0.186 ----- -1.844 0.380 ----- 0.915 RESID 68 (L): 1.270 0.285 -0.692 -0.526 2.469 0.609 RESID 69 (F): -1.289 -0.628 -1.306 -0.240 1.630 -1.513 RESID 70 (D): -1.533 -0.515 -2.440 -0.434 -0.225 -1.533 RESID 71 (F): 9.765 -0.524 0.756 2.831 0.529 0.692 RESID 72 (E): 5.115 0.337 0.206 -0.203 1.242 -0.567 RESID 73 (Y): -6.445 -0.264 -1.335 -0.895 -2.068 0.535 RESID 74 (M): -6.847 -0.357 1.817 -0.523 -1.838 0.389 RESID 75 (H): 0.814 -0.015 0.560 0.081 -1.387 0.601 RESID 76 (Q): 1.826 -0.003 -0.704 -0.647 1.092 0.166 RESID 77 (C): -0.553 -0.359 -0.368 0.942 0.589 -0.374 RESID 78 (Q): -0.698 0.188 1.301 0.277 2.073 -0.591 RESID 79 (G): 7.143 ----- -0.524 0.466 ----- 0.436 RESID 80 (T): -5.559 0.242 0.223 -2.225 0.826 -0.025 RESID 81 (S): -5.390 -0.578 -0.361 0.206 1.441 -0.421 RESID 82 (E): 1.009 -0.023 -0.650 -0.090 0.797 0.269 RESID 83 (S): 2.943 0.155 0.614 -0.324 2.469 0.468 RESID 84 (S): -1.375 0.489 -0.777 -1.764 1.304 0.177 RESID 85 (K): -5.177 -0.350 0.663 1.754 -0.586 -0.232 RESID 86 (K): -0.722 -0.269 -0.270 -0.387 -0.947 0.689 RESID 87 (Q): -5.803 0.670 0.053 -1.470 1.980 -0.681 RESID 88 (K): -1.360 0.225 -0.145 0.597 1.563 0.369 RESID 89 (L): -0.437 0.084 0.805 0.062 1.589 -0.120 RESID 90 (F): -4.025 0.126 -2.647 -1.629 -0.302 -1.009 RESID 91 (L): -4.114 0.099 -0.981 -0.891 2.179 -1.034 RESID 92 (M): 0.840 0.231 0.818 -0.686 4.989 0.693 RESID 93 (S): 1.722 -0.256 -0.958 -1.528 -1.929 -0.328 RESID 94 (W): -1.103 -0.156 -1.140 -1.390 -0.317 -0.412 RESID 95 (C): -4.420 0.128 ----- -1.556 ----- -1.570 RESID 96 (P): ----- -0.683 1.090 -1.281 0.770 ----- RESID 97 (D): -5.794 -0.160 -0.560 -0.342 0.381 -0.318 RESID 98 (T): -9.684 -0.336 0.996 -2.002 0.380 -1.007 RESID 99 (A): 1.583 -0.407 0.972 0.938 0.606 0.232 RESID 100 (K): -6.231 0.106 2.317 -0.121 -0.064 0.294 RESID 101 (V): 2.276 -0.308 0.149 1.901 -0.499 -0.168 RESID 102 (K): -0.357 -0.263 1.143 1.446 0.328 0.365 RESID 103 (K): -1.787 -0.111 -0.343 -0.147 -0.749 -1.237 RESID 104 (K): -0.218 -0.522 1.325 2.840 0.183 -0.035 RESID 105 (M): -2.291 -0.168 1.520 1.074 0.087 1.004 RESID 106 (L): 5.865 0.038 0.064 0.387 1.004 0.152 RESID 107 (Y): -0.007 -0.645 3.721 0.390 -0.204 0.974 RESID 108 (S): 3.512 0.665 1.702 0.656 1.255 1.302 RESID 109 (S): 0.660 -0.016 -0.192 0.354 -0.382 0.904 RESID 110 (S): -3.505 0.436 -3.063 -1.877 -0.001 -0.421 RESID 111 (F): -1.236 0.272 0.868 -3.774 -0.512 -1.304 RESID 112 (D): -2.282 -0.469 -0.222 1.298 -0.586 0.700 RESID 113 (A): -1.328 -0.184 0.675 -0.109 -1.675 0.048 RESID 114 (L): 2.962 -0.302 0.158 0.503 1.302 -1.568 RESID 115 (K): -1.836 -0.412 1.941 0.061 0.415 0.263 RESID 116 (K): -1.127 -0.342 -0.500 -0.137 0.213 0.280 RESID 117 (S): -2.950 -0.010 -0.823 0.137 -0.160 -0.576 RESID 118 (L): 6.819 -0.363 -0.208 -1.447 -3.904 -0.929 RESID 119 (V): 0.225 -0.191 1.407 0.620 -0.924 0.292 RESID 120 (G): 1.250 ----- 0.319 0.330 ----- 0.391 RESID 121 (V): 0.043 0.078 -0.061 0.035 -0.516 -0.288 RESID 122 (Q): -2.565 0.125 -1.385 -1.835 1.712 0.313 RESID 123 (K): -1.187 -0.186 -1.350 -1.880 -0.542 -0.705 RESID 124 (Y): 1.559 0.156 0.745 -0.619 0.734 0.433 RESID 125 (I): -0.803 -0.347 0.069 0.132 -0.282 -0.250 RESID 126 (Q): -2.031 -0.344 -0.028 0.380 -1.284 0.250 RESID 127 (A): -1.283 0.122 -0.440 0.135 0.378 -0.457 RESID 128 (T): -1.237 -0.555 -1.122 -1.461 1.103 0.717 RESID 129 (D): 0.936 0.381 0.297 0.153 1.853 0.076 RESID 130 (L): 2.039 -0.522 1.219 0.931 -0.598 0.204 RESID 131 (S): 1.011 -0.493 1.695 1.509 5.041 -0.227 RESID 132 (E): 2.736 -0.372 -0.014 1.032 0.260 -0.148 RESID 133 (A): -5.225 -0.307 0.232 -1.013 0.446 0.129 RESID 134 (S): -1.823 -0.421 -1.450 1.952 -0.237 -1.277 RESID 135 (R): -0.959 0.585 0.779 0.928 -0.052 0.038 RESID 136 (E): -3.911 -0.276 1.463 1.165 -0.678 0.677 RESID 137 (A): 3.457 -0.548 2.207 1.249 -0.864 0.227 RESID 138 (V): -0.059 0.636 0.354 0.149 -0.279 0.053 RESID 139 (E): 0.786 0.407 0.088 1.067 0.394 0.632 RESID 140 (E): -3.247 -0.267 0.579 0.771 -0.031 -0.565 RESID 141 (K): -0.914 -0.100 1.039 -0.368 0.333 -0.111 RESID 142 (L): 2.704 0.541 0.773 0.167 -1.099 0.742 RESID 143 (R): -0.602 -0.227 -0.430 -0.094 0.878 -0.357 RESID 144 (A): -1.276 -0.160 0.717 0.015 0.134 -0.661 RESID 145 (T): -2.486 -0.231 0.943 -1.239 -0.273 0.098 RESID 146 (D): 2.107 -0.241 1.365 1.585 -2.887 0.254 RESID 147 (R): 1.307 -0.310 0.555 0.487 -0.058 -0.411 DATA CS_STAT_INFO N RMS: 3.511 ppm Count: 144 Average Difference: 0.818 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 152 Average Difference: 0.127 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 144 Average Difference: -0.079 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 146 Average Difference: 0.082 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 139 Average Difference: -0.160 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 144 Average Difference: 0.119 +/- 0.672 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 127.137 -1.117 RESID 2 (A): HA 4.207 4.207 4.262 -0.055 RESID 2 (A): C 177.605 177.605 177.693 -0.088 RESID 2 (A): CA 52.442 52.442 52.931 -0.489 RESID 2 (A): CB 19.135 19.135 18.978 0.157 RESID 2 (A): H 8.306 8.306 8.721 -0.415 RESID 3 (S): N 115.214 115.214 110.963 4.251 RESID 3 (S): HA 4.282 4.282 4.144 0.138 RESID 3 (S): C 174.965 174.965 173.840 1.125 RESID 3 (S): CA 58.165 58.165 59.462 -1.296 RESID 3 (S): CB 64.003 64.003 62.470 1.533 RESID 3 (S): H 8.183 8.183 7.989 0.194 RESID 4 (G): N 110.858 110.858 108.652 2.206 RESID 4 (G): C 173.716 173.716 173.054 0.662 RESID 4 (G): CA 45.003 45.003 44.878 0.125 RESID 4 (G): H 8.279 8.279 7.977 0.302 RESID 5 (V): N 119.961 119.961 124.511 -4.550 RESID 5 (V): HA 4.128 4.128 4.498 -0.370 RESID 5 (V): C 176.275 176.275 176.349 -0.074 RESID 5 (V): CA 62.172 62.172 60.920 1.252 RESID 5 (V): CB 32.641 32.641 33.036 -0.395 RESID 5 (V): H 7.672 7.672 8.022 -0.350 RESID 6 (T): N 115.480 115.480 122.883 -7.403 RESID 6 (T): HA 4.487 4.487 4.487 -0.000 RESID 6 (T): C 173.252 173.252 173.103 0.149 RESID 6 (T): CA 59.882 59.882 61.696 -1.813 RESID 6 (T): CB 71.328 71.328 69.929 1.399 RESID 6 (T): H 7.756 7.756 8.526 -0.770 RESID 7 (V): N 120.262 120.262 125.343 -5.081 RESID 7 (V): HA 4.079 4.079 4.187 -0.108 RESID 7 (V): C 176.215 176.215 175.235 0.980 RESID 7 (V): CA 62.057 62.057 61.764 0.293 RESID 7 (V): CB 33.557 33.557 32.089 1.468 RESID 7 (V): H 8.447 8.447 8.410 0.037 RESID 8 (S): N 124.247 124.247 123.022 1.225 RESID 8 (S): HA 4.271 4.271 4.504 -0.233 RESID 8 (S): C 175.892 175.892 175.828 0.064 RESID 8 (S): CA 58.738 58.738 58.109 0.629 RESID 8 (S): CB 64.003 64.003 64.708 -0.705 RESID 8 (S): H 8.816 8.816 7.991 0.825 RESID 9 (D): N 125.176 125.176 124.679 0.497 RESID 9 (D): HA 4.309 4.309 4.409 -0.100 RESID 9 (D): C 178.492 178.492 177.674 0.818 RESID 9 (D): CA 57.937 57.937 57.350 0.587 RESID 9 (D): CB 40.195 40.195 40.505 -0.311 RESID 9 (D): H 9.033 9.033 8.900 0.133 RESID 10 (V): N 117.738 117.738 119.231 -1.493 RESID 10 (V): HA 4.094 4.094 3.885 0.209 RESID 10 (V): C 179.439 179.439 178.121 1.318 RESID 10 (V): CA 64.575 64.575 65.547 -0.972 RESID 10 (V): CB 31.496 31.496 31.176 0.320 RESID 10 (V): H 8.078 8.078 8.161 -0.083 RESID 11 (C): N 121.775 121.775 119.088 2.687 RESID 11 (C): HA 3.914 3.914 4.361 -0.447 RESID 11 (C): C 176.094 176.094 176.330 -0.236 RESID 11 (C): CA 63.774 63.774 62.119 1.655 RESID 11 (C): CB 27.032 27.032 26.844 0.188 RESID 11 (C): H 7.922 7.922 7.979 -0.057 RESID 12 (K): N 117.392 117.392 120.855 -3.463 RESID 12 (K): HA 3.914 3.914 4.180 -0.266 RESID 12 (K): C 179.097 179.097 178.537 0.560 RESID 12 (K): CA 59.768 59.768 60.083 -0.315 RESID 12 (K): CB 31.954 31.954 32.538 -0.584 RESID 12 (K): H 7.010 7.010 7.595 -0.585 RESID 13 (T): N 114.683 114.683 112.632 2.051 RESID 13 (T): HA 3.951 3.951 4.447 -0.496 RESID 13 (T): C 177.424 177.424 176.909 0.515 RESID 13 (T): CA 66.063 66.063 65.725 0.338 RESID 13 (T): CB 67.666 67.666 68.128 -0.462 RESID 13 (T): H 8.309 8.309 8.265 0.044 RESID 14 (T): N 118.012 118.012 119.752 -1.740 RESID 14 (T): HA 4.015 4.015 4.081 -0.066 RESID 14 (T): C 176.316 176.316 176.171 0.145 RESID 14 (T): CA 67.208 67.208 66.778 0.430 RESID 14 (T): CB 62.515 62.515 68.742 -6.227 RESID 14 (T): H 8.138 8.138 7.562 0.576 RESID 15 (Y): N 120.840 120.840 120.546 0.294 RESID 15 (Y): HA 4.137 4.137 4.226 -0.089 RESID 15 (Y): C 177.081 177.081 177.700 -0.619 RESID 15 (Y): CA 60.684 60.684 61.760 -1.076 RESID 15 (Y): CB 38.364 38.364 38.303 0.061 RESID 15 (Y): H 7.740 7.740 7.780 -0.040 RESID 16 (E): N 120.605 120.605 119.392 1.213 RESID 16 (E): HA 3.535 3.535 4.024 -0.489 RESID 16 (E): C 178.673 178.673 178.917 -0.244 RESID 16 (E): CA 59.997 59.997 59.479 0.518 RESID 16 (E): CB 28.749 28.749 29.082 -0.334 RESID 16 (E): H 8.182 8.182 8.227 -0.045 RESID 17 (E): N 117.384 117.384 120.520 -3.136 RESID 17 (E): HA 4.121 4.121 3.988 0.133 RESID 17 (E): C 179.399 179.399 179.039 0.360 RESID 17 (E): CA 58.852 58.852 59.136 -0.284 RESID 17 (E): CB 29.436 29.436 29.495 -0.059 RESID 17 (E): H 7.839 7.839 8.118 -0.279 RESID 18 (I): N 118.004 118.004 119.732 -1.728 RESID 18 (I): HA 3.533 3.533 3.891 -0.358 RESID 18 (I): C 177.081 177.081 177.930 -0.849 RESID 18 (I): CA 66.292 66.292 64.153 2.139 RESID 18 (I): CB 38.478 38.478 38.031 0.447 RESID 18 (I): H 7.558 7.558 7.807 -0.249 RESID 19 (K): N 121.213 121.213 118.822 2.391 RESID 19 (K): HA 3.649 3.649 4.212 -0.563 RESID 19 (K): C 176.719 176.719 177.678 -0.959 RESID 19 (K): CA 59.081 59.081 58.966 0.115 RESID 19 (K): CB 33.213 33.213 32.794 0.419 RESID 19 (K): H 8.387 8.387 7.916 0.471 RESID 20 (K): N 115.307 115.307 118.395 -3.088 RESID 20 (K): HA 4.121 4.121 4.288 -0.167 RESID 20 (K): C 178.008 178.008 177.978 0.030 RESID 20 (K): CA 57.937 57.937 58.330 -0.392 RESID 20 (K): CB 32.755 32.755 33.355 -0.600 RESID 20 (K): H 8.608 8.608 7.698 0.910 RESID 21 (D): N 113.556 113.556 117.514 -3.958 RESID 21 (D): HA 4.621 4.621 4.675 -0.054 RESID 21 (D): C 175.147 175.147 175.613 -0.466 RESID 21 (D): CA 54.732 54.732 53.743 0.989 RESID 21 (D): CB 42.713 42.713 41.694 1.018 RESID 21 (D): H 6.395 6.395 8.027 -1.632 RESID 22 (K): N 116.543 116.543 115.047 1.496 RESID 22 (K): HA 3.781 3.781 3.999 -0.218 RESID 22 (K): C 176.900 176.900 176.274 0.626 RESID 22 (K): CA 57.364 57.364 57.873 -0.510 RESID 22 (K): CB 28.864 28.864 29.995 -1.131 RESID 22 (K): H 7.402 7.402 7.981 -0.579 RESID 23 (K): N 114.417 114.417 117.348 -2.931 RESID 23 (K): HA 3.554 3.554 4.333 -0.779 RESID 23 (K): C 175.106 175.106 175.534 -0.428 RESID 23 (K): CA 58.623 58.623 56.345 2.278 RESID 23 (K): CB 34.015 34.015 32.329 1.686 RESID 23 (K): H 7.512 7.512 8.150 -0.638 RESID 24 (H): N 108.361 108.361 116.939 -8.578 RESID 24 (H): HA 3.788 3.788 4.777 -0.989 RESID 24 (H): C 175.308 175.308 173.821 1.487 RESID 24 (H): CA 51.298 51.298 55.080 -3.782 RESID 24 (H): CB 32.412 32.412 31.494 0.918 RESID 24 (H): H 6.099 6.099 7.570 -1.471 RESID 25 (R): N 120.707 120.707 123.400 -2.693 RESID 25 (R): HA 4.108 4.108 4.612 -0.504 RESID 25 (R): C 173.091 173.091 175.007 -1.916 RESID 25 (R): CA 55.189 55.189 57.042 -1.853 RESID 25 (R): CB 30.581 30.581 33.778 -3.197 RESID 25 (R): H 8.066 8.066 8.744 -0.678 RESID 26 (Y): N 106.634 106.634 117.762 -11.128 RESID 26 (Y): HA 5.066 5.066 4.405 0.661 RESID 26 (Y): C 172.224 172.224 172.912 -0.688 RESID 26 (Y): CA 54.732 54.732 55.621 -0.889 RESID 26 (Y): CB 41.111 41.111 40.861 0.250 RESID 26 (Y): H 6.515 6.515 8.125 -1.610 RESID 27 (V): N 116.941 116.941 127.107 -10.166 RESID 27 (V): HA 4.763 4.763 3.968 0.795 RESID 27 (V): C 173.514 173.514 172.534 0.980 RESID 27 (V): CA 59.310 59.310 59.279 0.031 RESID 27 (V): CB 36.189 36.189 33.827 2.362 RESID 27 (V): H 8.843 8.843 7.447 1.396 RESID 28 (I): N 125.708 125.708 129.346 -3.638 RESID 28 (I): HA 5.041 5.041 4.034 1.007 RESID 28 (I): C 175.590 175.590 174.407 1.183 RESID 28 (I): CA 58.394 58.394 59.416 -1.022 RESID 28 (I): CB 38.135 38.135 37.954 0.181 RESID 28 (I): H 8.915 8.915 8.622 0.293 RESID 29 (F): N 125.649 125.649 127.286 -1.637 RESID 29 (F): HA 5.860 5.860 4.977 0.883 RESID 29 (F): C 173.958 173.958 174.979 -1.021 RESID 29 (F): CA 55.991 55.991 56.149 -0.158 RESID 29 (F): CB 42.599 42.599 39.421 3.178 RESID 29 (F): H 9.597 9.597 8.746 0.851 RESID 30 (Y): N 120.134 120.134 124.491 -4.357 RESID 30 (Y): HA 5.383 5.383 4.698 0.685 RESID 30 (Y): C 176.840 176.840 173.722 3.118 RESID 30 (Y): CA 54.503 54.503 56.401 -1.898 RESID 30 (Y): CB 42.027 42.027 41.782 0.245 RESID 30 (Y): H 9.556 9.556 8.811 0.745 RESID 31 (I): N 118.577 118.577 128.213 -9.636 RESID 31 (I): HA 4.081 4.081 3.999 0.082 RESID 31 (I): C 174.562 174.562 174.978 -0.416 RESID 31 (I): CA 61.141 61.141 59.833 1.308 RESID 31 (I): CB 37.105 37.105 37.611 -0.506 RESID 31 (I): H 8.475 8.475 8.316 0.159 RESID 32 (R): N 132.544 132.544 130.630 1.914 RESID 32 (R): HA 4.257 4.257 4.122 0.135 RESID 32 (R): C 176.557 176.557 175.593 0.964 RESID 32 (R): CA 55.304 55.304 57.587 -2.283 RESID 32 (R): CB 31.496 31.496 30.482 1.014 RESID 32 (R): H 8.994 8.994 8.972 0.022 RESID 33 (D): N 128.042 128.042 123.156 4.886 RESID 33 (D): HA 4.257 4.257 4.290 -0.033 RESID 33 (D): C 173.615 173.615 175.429 -1.814 RESID 33 (D): CA 55.876 55.876 56.031 -0.155 RESID 33 (D): CB 39.966 39.966 40.128 -0.162 RESID 33 (D): H 9.442 9.442 9.009 0.433 RESID 34 (E): N 108.952 108.952 113.349 -4.397 RESID 34 (E): HA 4.533 4.533 3.767 0.766 RESID 34 (E): C 174.844 174.844 175.197 -0.353 RESID 34 (E): CA 58.394 58.394 57.664 0.730 RESID 34 (E): CB 27.605 27.605 27.835 -0.230 RESID 34 (E): H 8.532 8.532 8.019 0.513 RESID 35 (K): N 114.285 114.285 111.064 3.221 RESID 35 (K): HA 4.533 4.533 4.423 0.110 RESID 35 (K): C 175.530 175.530 174.346 1.184 RESID 35 (K): CA 57.364 57.364 56.623 0.741 RESID 35 (K): CB 36.533 36.533 34.985 1.548 RESID 35 (K): H 7.911 7.911 8.041 -0.130 RESID 36 (Q): N 118.851 118.851 116.367 2.484 RESID 36 (Q): HA 5.027 5.027 4.711 0.316 RESID 36 (Q): C 174.139 174.139 173.755 0.384 RESID 36 (Q): CA 54.503 54.503 53.900 0.603 RESID 36 (Q): CB 33.213 33.213 32.119 1.094 RESID 36 (Q): H 7.483 7.483 7.957 -0.474 RESID 37 (I): N 127.682 127.682 119.202 8.480 RESID 37 (I): HA 4.295 4.295 4.114 0.181 RESID 37 (I): C 173.333 173.333 175.076 -1.743 RESID 37 (I): CA 62.286 62.286 61.951 0.335 RESID 37 (I): CB 38.021 38.021 38.496 -0.475 RESID 37 (I): H 9.208 9.208 8.825 0.383 RESID 38 (D): N 128.702 128.702 126.099 2.603 RESID 38 (D): HA 5.037 5.037 4.917 0.120 RESID 38 (D): C 175.147 175.147 174.248 0.899 RESID 38 (D): CA 51.870 51.870 53.050 -1.180 RESID 38 (D): CB 45.918 45.918 45.410 0.508 RESID 38 (D): H 9.380 9.380 8.180 1.200 RESID 39 (V): N 122.387 122.387 122.432 -0.045 RESID 39 (V): HA 3.867 3.867 4.642 -0.775 RESID 39 (V): C 175.268 175.268 175.473 -0.205 RESID 39 (V): CA 63.888 63.888 62.032 1.856 RESID 39 (V): CB 33.671 33.671 34.573 -0.902 RESID 39 (V): H 8.769 8.769 8.679 0.090 RESID 40 (E): N 128.576 128.576 126.601 1.975 RESID 40 (E): HA 4.267 4.267 4.522 -0.255 RESID 40 (E): C 175.711 175.711 176.218 -0.507 RESID 40 (E): CA 57.708 57.708 56.501 1.207 RESID 40 (E): CB 32.755 32.755 31.546 1.209 RESID 40 (E): H 9.512 9.512 8.691 0.821 RESID 41 (T): N 111.962 111.962 118.111 -6.149 RESID 41 (T): HA 4.423 4.423 4.583 -0.160 RESID 41 (T): C 171.559 171.559 172.214 -0.655 RESID 41 (T): CA 61.256 61.256 61.802 -0.546 RESID 41 (T): CB 71.901 71.901 70.426 1.475 RESID 41 (T): H 7.277 7.277 7.597 -0.320 RESID 42 (V): N 123.660 123.660 121.192 2.468 RESID 42 (V): HA 4.243 4.243 4.743 -0.500 RESID 42 (V): C 173.877 173.877 173.956 -0.079 RESID 42 (V): CA 60.684 60.684 58.558 2.126 RESID 42 (V): CB 34.015 34.015 33.877 0.138 RESID 42 (V): H 8.264 8.264 8.407 -0.143 RESID 43 (A): N 126.970 126.970 128.846 -1.876 RESID 43 (A): HA 4.436 4.436 4.848 -0.412 RESID 43 (A): C 176.759 176.759 175.951 0.808 RESID 43 (A): CA 50.153 50.153 50.223 -0.070 RESID 43 (A): CB 20.737 20.737 22.139 -1.402 RESID 43 (A): H 7.420 7.420 8.874 -1.454 RESID 44 (D): N 120.831 120.831 123.499 -2.668 RESID 44 (D): HA 4.575 4.575 4.914 -0.339 RESID 44 (D): C 175.771 175.771 177.275 -1.504 RESID 44 (D): CA 54.159 54.159 53.067 1.092 RESID 44 (D): CB 41.798 41.798 43.270 -1.472 RESID 44 (D): H 8.285 8.285 8.657 -0.372 RESID 45 (R): N 118.015 118.015 117.141 0.874 RESID 45 (R): HA 3.560 3.560 4.269 -0.709 RESID 45 (R): C 175.764 175.764 176.932 -1.168 RESID 45 (R): CA 56.792 56.792 57.758 -0.966 RESID 45 (R): CB 30.008 30.008 29.734 0.274 RESID 45 (R): H 8.020 8.020 8.665 -0.645 RESID 46 (N): N 113.620 113.620 118.536 -4.916 RESID 46 (N): HA 4.654 4.654 4.532 0.122 RESID 46 (N): C 175.090 175.090 175.372 -0.282 RESID 46 (N): CA 52.900 52.900 55.094 -2.194 RESID 46 (N): CB 37.792 37.792 39.144 -1.352 RESID 46 (N): H 8.184 8.184 8.851 -0.667 RESID 47 (A): N 124.076 124.076 122.520 1.556 RESID 47 (A): HA 4.207 4.207 4.494 -0.287 RESID 47 (A): C 176.472 176.472 175.917 0.555 RESID 47 (A): CA 53.015 53.015 51.044 1.971 RESID 47 (A): CB 20.966 20.966 20.409 0.557 RESID 47 (A): H 7.515 7.515 7.335 0.180 RESID 48 (E): N 117.871 117.871 120.884 -3.013 RESID 48 (E): HA 4.778 4.778 4.268 0.510 RESID 48 (E): C 178.259 178.259 176.618 1.641 RESID 48 (E): CA 54.732 54.732 54.059 0.673 RESID 48 (E): CB 32.755 32.755 31.315 1.440 RESID 48 (E): H 8.327 8.327 8.400 -0.073 RESID 49 (Y): N 122.704 122.704 118.810 3.894 RESID 49 (Y): HA 3.835 3.835 4.609 -0.774 RESID 49 (Y): C 176.809 176.809 177.816 -1.007 RESID 49 (Y): CA 62.744 62.744 62.154 0.590 RESID 49 (Y): CB 38.250 38.250 37.839 0.411 RESID 49 (Y): H 9.164 9.164 8.537 0.627 RESID 50 (D): N 114.152 114.152 118.440 -4.288 RESID 50 (D): HA 4.137 4.137 4.331 -0.194 RESID 50 (D): C 178.832 178.832 178.566 0.266 RESID 50 (D): CA 57.364 57.364 58.202 -0.838 RESID 50 (D): CB 39.737 39.737 40.279 -0.542 RESID 50 (D): H 8.516 8.516 8.747 -0.231 RESID 51 (Q): N 120.262 120.262 119.048 1.214 RESID 51 (Q): HA 3.912 3.912 4.105 -0.193 RESID 51 (Q): C 177.180 177.180 178.559 -1.379 RESID 51 (Q): CA 58.852 58.852 58.240 0.612 RESID 51 (Q): CB 28.864 28.864 28.714 0.150 RESID 51 (Q): H 7.290 7.290 7.431 -0.141 RESID 52 (F): N 121.864 121.864 120.126 1.738 RESID 52 (F): HA 3.247 3.247 4.235 -0.988 RESID 52 (F): C 175.697 175.697 177.955 -2.258 RESID 52 (F): CA 60.569 60.569 61.632 -1.063 RESID 52 (F): CB 38.593 38.593 38.457 0.136 RESID 52 (F): H 6.926 6.926 7.729 -0.803 RESID 53 (L): N 116.512 116.512 118.200 -1.688 RESID 53 (L): HA 3.193 3.193 3.988 -0.795 RESID 53 (L): C 179.877 179.877 179.051 0.826 RESID 53 (L): CA 56.449 56.449 57.621 -1.172 RESID 53 (L): CB 41.340 41.340 41.467 -0.127 RESID 53 (L): H 7.382 7.382 7.762 -0.380 RESID 54 (E): N 119.308 119.308 119.550 -0.242 RESID 54 (E): HA 3.658 3.658 4.007 -0.349 RESID 54 (E): C 179.371 179.371 178.832 0.539 RESID 54 (E): CA 59.244 59.244 59.557 -0.313 RESID 54 (E): CB 28.978 28.978 29.147 -0.169 RESID 54 (E): H 7.275 7.275 7.978 -0.703 RESID 55 (D): N 119.986 119.986 119.109 0.877 RESID 55 (D): HA 4.313 4.313 4.518 -0.205 RESID 55 (D): C 179.573 179.573 178.849 0.724 RESID 55 (D): CA 57.364 57.364 57.174 0.190 RESID 55 (D): CB 40.195 40.195 41.098 -0.903 RESID 55 (D): H 8.354 8.354 7.999 0.355 RESID 56 (I): N 121.615 121.615 119.577 2.038 RESID 56 (I): HA 3.473 3.473 3.959 -0.486 RESID 56 (I): C 173.674 173.674 178.145 -4.471 RESID 56 (I): CA 64.461 64.461 63.261 1.200 RESID 56 (I): CB 36.762 36.762 37.469 -0.707 RESID 56 (I): H 8.093 8.093 7.575 0.518 RESID 57 (Q): N 113.032 113.032 118.681 -5.649 RESID 57 (Q): HA 4.147 4.147 4.218 -0.072 RESID 57 (Q): C 178.899 178.899 177.354 1.545 RESID 57 (Q): CA 55.991 55.991 58.270 -2.279 RESID 57 (Q): CB 31.954 31.954 28.863 3.091 RESID 57 (Q): H 6.377 6.377 8.302 -1.925 RESID 58 (K): N 122.152 122.152 116.962 5.190 RESID 58 (K): HA 3.842 3.842 4.330 -0.488 RESID 58 (K): C 176.674 176.674 176.810 -0.136 RESID 58 (K): CA 59.424 59.424 57.177 2.247 RESID 58 (K): CB 32.069 32.069 31.979 0.090 RESID 58 (K): H 7.280 7.280 7.980 -0.700 RESID 59 (C): N 116.543 116.543 119.669 -3.126 RESID 59 (C): HA 4.146 4.146 4.565 -0.419 RESID 59 (C): C 175.056 175.056 175.187 -0.131 RESID 59 (C): CA 58.623 58.623 59.286 -0.663 RESID 59 (C): CB 26.918 26.918 29.672 -2.754 RESID 59 (C): H 7.784 7.784 7.723 0.061 RESID 60 (G): N 109.550 109.550 107.500 2.050 RESID 60 (G): CA 42.318 42.318 44.797 -2.478 RESID 60 (G): H 7.542 7.542 7.728 -0.185 RESID 61 (P): HA 4.228 4.228 4.646 -0.418 RESID 61 (P): C 177.079 177.079 177.263 -0.184 RESID 61 (P): CA 64.117 64.117 63.712 0.405 RESID 61 (P): CB 31.496 31.496 32.722 -1.226 RESID 62 (G): N 106.490 106.490 105.885 0.605 RESID 62 (G): C 174.011 174.011 172.854 1.157 RESID 62 (G): CA 45.117 45.117 44.502 0.616 RESID 62 (G): H 8.479 8.479 8.133 0.346 RESID 63 (E): N 119.465 119.465 115.752 3.713 RESID 63 (E): HA 4.298 4.298 4.359 -0.061 RESID 63 (E): C 173.775 173.775 173.925 -0.150 RESID 63 (E): CA 54.961 54.961 54.327 0.634 RESID 63 (E): CB 33.557 33.557 31.844 1.713 RESID 63 (E): H 7.001 7.001 7.318 -0.317 RESID 64 (C): N 111.402 111.402 121.034 -9.632 RESID 64 (C): HA 4.509 4.509 4.528 -0.019 RESID 64 (C): C 173.371 173.371 173.661 -0.290 RESID 64 (C): CA 55.647 55.647 56.360 -0.713 RESID 64 (C): CB 31.267 31.267 30.641 0.626 RESID 64 (C): H 6.622 6.622 7.808 -1.186 RESID 65 (R): N 117.835 117.835 119.096 -1.261 RESID 65 (R): HA 4.674 4.674 4.798 -0.124 RESID 65 (R): C 174.820 174.820 175.431 -0.611 RESID 65 (R): CA 53.587 53.587 54.731 -1.144 RESID 65 (R): CB 39.737 39.737 31.801 7.936 RESID 65 (R): H 8.621 8.621 8.303 0.318 RESID 66 (Y): N 114.314 114.314 118.727 -4.413 RESID 66 (Y): HA 6.075 6.075 5.552 0.523 RESID 66 (Y): C 176.068 176.068 174.579 1.489 RESID 66 (Y): CA 54.846 54.846 55.439 -0.593 RESID 66 (Y): CB 41.798 41.798 41.441 0.357 RESID 66 (Y): H 8.256 8.256 7.695 0.561 RESID 67 (G): N 107.717 107.717 104.626 3.091 RESID 67 (G): C 170.135 170.135 171.662 -1.527 RESID 67 (G): CA 45.575 45.575 45.180 0.395 RESID 67 (G): H 9.831 9.831 8.811 1.020 RESID 68 (L): N 127.494 127.494 120.768 6.726 RESID 68 (L): HA 5.494 5.494 5.134 0.360 RESID 68 (L): C 173.674 173.674 174.672 -0.998 RESID 68 (L): CA 53.324 53.324 54.266 -0.942 RESID 68 (L): CB 47.177 47.177 44.145 3.032 RESID 68 (L): H 9.391 9.391 8.313 1.077 RESID 69 (F): N 126.775 126.775 128.358 -1.583 RESID 69 (F): HA 4.503 4.503 5.394 -0.891 RESID 69 (F): C 172.629 172.629 174.094 -1.465 RESID 69 (F): CA 56.334 56.334 55.413 0.920 RESID 69 (F): CB 43.744 43.744 41.043 2.701 RESID 69 (F): H 8.017 8.017 9.587 -1.570 RESID 70 (D): N 126.639 126.639 129.161 -2.522 RESID 70 (D): HA 4.791 4.791 5.415 -0.624 RESID 70 (D): C 172.764 172.764 174.856 -2.092 RESID 70 (D): CA 53.129 53.129 52.184 0.945 RESID 70 (D): CB 40.653 40.653 42.413 -1.760 RESID 70 (D): H 7.087 7.087 8.412 -1.325 RESID 71 (F): N 129.107 129.107 121.047 8.060 RESID 71 (F): HA 4.696 4.696 5.259 -0.563 RESID 71 (F): C 174.315 174.315 173.719 0.596 RESID 71 (F): CA 58.852 58.852 55.921 2.931 RESID 71 (F): CB 42.713 42.713 42.099 0.614 RESID 71 (F): H 8.656 8.656 7.570 1.086 RESID 72 (E): N 126.483 126.483 119.508 6.975 RESID 72 (E): HA 5.151 5.151 4.536 0.615 RESID 72 (E): C 175.090 175.090 174.668 0.422 RESID 72 (E): CA 54.732 54.732 55.876 -1.144 RESID 72 (E): CB 31.840 31.840 29.890 1.950 RESID 72 (E): H 8.134 8.134 8.799 -0.665 RESID 73 (Y): N 120.527 120.527 124.943 -4.416 RESID 73 (Y): HA 4.675 4.675 4.888 -0.213 RESID 73 (Y): C 172.966 172.966 174.092 -1.126 RESID 73 (Y): CA 55.991 55.991 57.738 -1.747 RESID 73 (Y): CB 39.509 39.509 42.755 -3.246 RESID 73 (Y): H 8.504 8.504 8.976 -0.472 RESID 74 (M): N 118.604 118.604 123.470 -4.866 RESID 74 (M): HA 4.729 4.729 5.200 -0.471 RESID 74 (M): C 176.000 176.000 174.429 1.571 RESID 74 (M): CA 53.930 53.930 54.373 -0.444 RESID 74 (M): CB 32.412 32.412 34.831 -2.419 RESID 74 (M): H 8.752 8.752 8.106 0.646 RESID 75 (H): N 123.810 123.810 121.777 2.033 RESID 75 (H): HA 4.675 4.675 4.941 -0.266 RESID 75 (H): C 174.112 174.112 173.989 0.123 RESID 75 (H): CA 55.762 55.762 55.489 0.273 RESID 75 (H): CB 32.755 32.755 33.159 -0.404 RESID 75 (H): H 8.902 8.902 8.271 0.631 RESID 76 (Q): N 125.324 125.324 122.092 3.232 RESID 76 (Q): HA 4.296 4.296 4.569 -0.273 RESID 76 (Q): C 175.056 175.056 174.834 0.222 RESID 76 (Q): CA 55.189 55.189 55.054 0.135 RESID 76 (Q): CB 29.551 29.551 29.104 0.447 RESID 76 (Q): H 8.292 8.292 8.696 -0.404 RESID 77 (C): N 123.013 123.013 124.226 -1.213 RESID 77 (C): HA 4.296 4.296 4.430 -0.134 RESID 77 (C): C 174.719 174.719 175.001 -0.282 RESID 77 (C): CA 58.738 58.738 59.102 -0.364 RESID 77 (C): CB 27.948 27.948 29.386 -1.438 RESID 77 (C): H 8.420 8.420 8.658 -0.238 RESID 78 (Q): N 123.960 123.960 121.018 2.942 RESID 78 (Q): HA 4.100 4.100 3.903 0.197 RESID 78 (Q): C 176.910 176.910 175.965 0.945 RESID 78 (Q): CA 57.021 57.021 57.150 -0.129 RESID 78 (Q): CB 28.635 28.635 27.192 1.443 RESID 78 (Q): H 8.658 8.658 9.136 -0.478 RESID 79 (G): N 111.173 111.173 105.309 5.864 RESID 79 (G): C 174.315 174.315 174.590 -0.275 RESID 79 (G): CA 45.460 45.460 45.360 0.100 RESID 79 (G): H 8.636 8.636 8.384 0.252 RESID 80 (T): N 111.761 111.761 116.831 -5.070 RESID 80 (T): HA 4.483 4.483 4.474 0.009 RESID 80 (T): C 174.483 174.483 174.421 0.062 RESID 80 (T): CA 60.912 60.912 61.239 -0.327 RESID 80 (T): CB 70.413 70.413 70.134 0.279 RESID 80 (T): H 7.730 7.730 7.727 0.003 RESID 81 (S): N 116.277 116.277 121.538 -5.261 RESID 81 (S): HA 3.810 3.810 4.497 -0.687 RESID 81 (S): C 174.517 174.517 175.237 -0.720 RESID 81 (S): CA 58.738 58.738 58.833 -0.095 RESID 81 (S): CB 63.545 63.545 62.101 1.444 RESID 81 (S): H 8.312 8.312 8.847 -0.535 RESID 82 (E): N 121.911 121.911 125.898 -3.987 RESID 82 (E): HA 4.249 4.249 4.288 -0.039 RESID 82 (E): C 176.202 176.202 176.397 -0.195 RESID 82 (E): CA 56.449 56.449 57.319 -0.870 RESID 82 (E): CB 30.695 30.695 29.985 0.709 RESID 82 (E): H 8.058 8.058 8.565 -0.507 RESID 83 (S): N 117.340 117.340 112.039 5.301 RESID 83 (S): HA 4.292 4.292 4.092 0.200 RESID 83 (S): C 174.146 174.146 173.325 0.821 RESID 83 (S): CA 58.165 58.165 58.937 -0.771 RESID 83 (S): CB 64.461 64.461 62.422 2.039 RESID 83 (S): H 8.355 8.355 8.506 -0.151 RESID 84 (S): N 117.340 117.340 116.494 0.846 RESID 84 (S): HA 4.734 4.734 4.292 0.442 RESID 84 (S): C 173.236 173.236 174.608 -1.372 RESID 84 (S): CA 57.708 57.708 59.366 -1.658 RESID 84 (S): CB 64.919 64.919 63.217 1.702 RESID 84 (S): H 8.435 8.435 7.732 0.703 RESID 85 (K): N 123.283 123.283 127.842 -4.559 RESID 85 (K): HA 4.455 4.455 4.315 0.140 RESID 85 (K): C 176.236 176.236 175.715 0.521 RESID 85 (K): CA 56.677 56.677 56.507 0.170 RESID 85 (K): CB 32.755 32.755 32.407 0.348 RESID 85 (K): H 8.274 8.274 8.494 -0.220 RESID 86 (K): N 125.176 125.176 127.113 -1.937 RESID 86 (K): HA 4.305 4.305 4.555 -0.250 RESID 86 (K): C 174.753 174.753 175.410 -0.657 RESID 86 (K): CA 54.388 54.388 54.391 -0.003 RESID 86 (K): CB 34.358 34.358 34.589 -0.231 RESID 86 (K): H 8.590 8.590 8.398 0.192 RESID 87 (Q): N 118.903 118.903 123.914 -5.011 RESID 87 (Q): HA 5.169 5.169 5.079 0.090 RESID 87 (Q): C 175.562 175.562 175.252 0.310 RESID 87 (Q): CA 54.617 54.617 55.071 -0.454 RESID 87 (Q): CB 30.695 30.695 29.949 0.746 RESID 87 (Q): H 7.946 7.946 8.691 -0.745 RESID 88 (K): N 124.114 124.114 125.624 -1.510 RESID 88 (K): HA 4.638 4.638 4.455 0.183 RESID 88 (K): C 174.449 174.449 174.807 -0.358 RESID 88 (K): CA 55.418 55.418 54.687 0.731 RESID 88 (K): CB 36.876 36.876 35.510 1.366 RESID 88 (K): H 9.258 9.258 8.261 0.997 RESID 89 (L): N 123.968 123.968 123.748 0.220 RESID 89 (L): HA 5.120 5.120 4.730 0.390 RESID 89 (L): C 176.843 176.843 176.061 0.782 RESID 89 (L): CA 54.617 54.617 54.935 -0.318 RESID 89 (L): CB 43.972 43.972 41.580 2.392 RESID 89 (L): H 8.318 8.318 8.514 -0.196 RESID 90 (F): N 118.366 118.366 123.291 -4.925 RESID 90 (F): HA 5.447 5.447 5.347 0.100 RESID 90 (F): C 171.786 171.786 174.937 -3.151 RESID 90 (F): CA 55.189 55.189 56.733 -1.544 RESID 90 (F): CB 43.286 43.286 41.510 1.776 RESID 90 (F): H 8.465 8.465 9.520 -1.055 RESID 91 (L): N 121.719 121.719 125.670 -3.951 RESID 91 (L): HA 5.505 5.505 5.053 0.452 RESID 91 (L): C 174.449 174.449 175.444 -0.995 RESID 91 (L): CA 52.900 52.900 54.047 -1.147 RESID 91 (L): CB 47.177 47.177 45.397 1.780 RESID 91 (L): H 8.437 8.437 9.562 -1.125 RESID 92 (M): N 126.389 126.389 123.266 3.123 RESID 92 (M): HA 6.176 6.176 5.720 0.456 RESID 92 (M): C 176.169 176.169 174.864 1.305 RESID 92 (M): CA 53.015 53.015 54.407 -1.392 RESID 92 (M): CB 39.623 39.623 36.241 3.382 RESID 92 (M): H 10.273 10.273 8.979 1.294 RESID 93 (S): N 120.841 120.841 118.437 2.404 RESID 93 (S): HA 4.885 4.885 5.098 -0.213 RESID 93 (S): C 172.225 172.225 174.080 -1.855 RESID 93 (S): CA 56.563 56.563 57.316 -0.753 RESID 93 (S): CB 63.545 63.545 63.941 -0.396 RESID 93 (S): H 9.038 9.038 8.773 0.265 RESID 94 (W): N 129.918 129.918 131.602 -1.684 RESID 94 (W): HA 5.147 5.147 5.111 0.036 RESID 94 (W): C 173.270 173.270 175.046 -1.776 RESID 94 (W): CA 54.961 54.961 56.069 -1.108 RESID 94 (W): CB 30.695 30.695 30.139 0.556 RESID 94 (W): H 9.001 9.001 8.494 0.507 RESID 95 (C): N 122.538 122.538 127.516 -4.978 RESID 95 (C): HA 4.821 4.821 4.415 0.406 RESID 95 (C): CA 53.813 53.813 56.795 -2.982 RESID 95 (C): H 7.319 7.319 9.176 -1.857 RESID 96 (P): HA 3.819 3.819 4.465 -0.646 RESID 96 (P): C 177.888 177.888 176.456 1.432 RESID 96 (P): CA 61.828 61.828 63.436 -1.608 RESID 96 (P): CB 31.840 31.840 32.161 -0.321 RESID 97 (D): N 118.960 118.960 121.346 -2.386 RESID 97 (D): HA 4.058 4.058 4.386 -0.328 RESID 97 (D): C 176.809 176.809 177.113 -0.304 RESID 97 (D): CA 56.906 56.906 57.365 -0.459 RESID 97 (D): CB 40.882 40.882 41.165 -0.283 RESID 97 (D): H 8.040 8.040 8.678 -0.638 RESID 98 (T): N 104.267 104.267 109.089 -4.822 RESID 98 (T): HA 3.856 3.856 4.424 -0.568 RESID 98 (T): C 174.921 174.921 174.544 0.377 RESID 98 (T): CA 61.599 61.599 62.038 -0.439 RESID 98 (T): CB 68.925 68.925 68.567 0.358 RESID 98 (T): H 6.917 6.917 7.914 -0.997 RESID 99 (A): N 125.807 125.807 125.016 0.791 RESID 99 (A): HA 4.016 4.016 4.333 -0.317 RESID 99 (A): C 177.045 177.045 177.407 -0.362 RESID 99 (A): CA 52.099 52.099 52.894 -0.795 RESID 99 (A): CB 19.020 19.020 19.525 -0.505 RESID 99 (A): H 7.496 7.496 7.651 -0.155 RESID 100 (K): N 119.465 119.465 120.926 -1.461 RESID 100 (K): HA 4.085 4.085 4.502 -0.417 RESID 100 (K): C 178.832 178.832 177.253 1.579 RESID 100 (K): CA 56.334 56.334 54.848 1.486 RESID 100 (K): CB 32.527 32.527 32.059 0.468 RESID 100 (K): H 8.271 8.271 8.143 0.128 RESID 101 (V): N 123.351 123.351 124.397 -1.046 RESID 101 (V): HA 3.397 3.397 3.810 -0.413 RESID 101 (V): C 177.584 177.584 177.063 0.521 RESID 101 (V): CA 66.979 66.979 65.496 1.483 RESID 101 (V): CB 31.496 31.496 32.087 -0.591 RESID 101 (V): H 8.518 8.518 8.440 0.078 RESID 102 (K): N 118.249 118.249 119.420 -1.171 RESID 102 (K): HA 3.931 3.931 4.179 -0.248 RESID 102 (K): C 179.540 179.540 178.179 1.361 RESID 102 (K): CA 59.882 59.882 57.889 1.993 RESID 102 (K): CB 32.298 32.298 32.019 0.279 RESID 102 (K): H 8.558 8.558 8.087 0.471 RESID 103 (K): N 118.668 118.668 118.962 -0.294 RESID 103 (K): HA 4.118 4.118 4.112 0.006 RESID 103 (K): C 177.921 177.921 178.313 -0.392 RESID 103 (K): CA 58.394 58.394 59.419 -1.025 RESID 103 (K): CB 31.840 31.840 32.176 -0.336 RESID 103 (K): H 6.854 6.854 8.310 -1.456 RESID 104 (K): N 119.199 119.199 118.358 0.841 RESID 104 (K): HA 3.894 3.894 4.056 -0.162 RESID 104 (K): C 180.011 180.011 178.520 1.491 RESID 104 (K): CA 60.684 60.684 58.842 1.842 RESID 104 (K): CB 31.725 31.725 31.522 0.203 RESID 104 (K): H 8.048 8.048 8.430 -0.382 RESID 105 (M): N 118.021 118.021 119.625 -1.604 RESID 105 (M): HA 4.121 4.121 4.300 -0.179 RESID 105 (M): C 178.899 178.899 177.682 1.217 RESID 105 (M): CA 58.509 58.509 57.567 0.942 RESID 105 (M): CB 32.069 32.069 32.065 0.004 RESID 105 (M): H 8.546 8.546 7.613 0.933 RESID 106 (L): N 122.895 122.895 120.222 2.673 RESID 106 (L): HA 4.036 4.036 3.981 0.055 RESID 106 (L): C 179.910 179.910 179.703 0.207 RESID 106 (L): CA 58.165 58.165 57.858 0.307 RESID 106 (L): CB 41.912 41.912 41.358 0.553 RESID 106 (L): H 7.674 7.674 7.479 0.195 RESID 107 (Y): N 119.036 119.036 117.195 1.841 RESID 107 (Y): HA 4.034 4.034 4.506 -0.472 RESID 107 (Y): C 181.360 181.360 178.674 2.686 RESID 107 (Y): CA 60.912 60.912 60.018 0.894 RESID 107 (Y): CB 37.677 37.677 38.142 -0.465 RESID 107 (Y): H 8.669 8.669 8.105 0.564 RESID 108 (S): N 118.372 118.372 114.108 4.264 RESID 108 (S): HA 4.324 4.324 4.251 0.073 RESID 108 (S): C 178.023 178.023 175.655 2.368 RESID 108 (S): CA 62.286 62.286 61.263 1.023 RESID 108 (S): CB 63.545 63.545 63.150 0.395 RESID 108 (S): H 8.973 8.973 7.753 1.220 RESID 109 (S): N 116.727 116.727 117.416 -0.689 RESID 109 (S): HA 4.292 4.292 4.444 -0.152 RESID 109 (S): C 176.405 176.405 176.295 0.110 RESID 109 (S): CA 61.370 61.370 61.218 0.152 RESID 109 (S): CB 63.202 63.202 63.511 -0.309 RESID 109 (S): H 8.353 8.353 7.744 0.609 RESID 110 (S): N 115.229 115.229 118.019 -2.790 RESID 110 (S): HA 4.549 4.549 4.148 0.401 RESID 110 (S): C 172.899 172.899 176.086 -3.187 RESID 110 (S): CA 59.424 59.424 61.096 -1.672 RESID 110 (S): CB 62.973 62.973 62.808 0.165 RESID 110 (S): H 7.236 7.236 7.562 -0.326 RESID 111 (F): N 120.978 120.978 122.065 -1.087 RESID 111 (F): HA 4.015 4.015 3.978 0.037 RESID 111 (F): C 177.483 177.483 176.768 0.715 RESID 111 (F): CA 57.708 57.708 60.990 -3.282 RESID 111 (F): CB 38.364 38.364 39.219 -0.855 RESID 111 (F): H 7.069 7.069 7.552 -0.483 RESID 112 (D): N 116.485 116.485 118.974 -2.489 RESID 112 (D): HA 3.753 3.753 4.308 -0.555 RESID 112 (D): C 177.281 177.281 177.798 -0.517 RESID 112 (D): CA 57.479 57.479 56.672 0.807 RESID 112 (D): CB 40.424 40.424 41.035 -0.611 RESID 112 (D): H 8.305 8.305 7.683 0.622 RESID 113 (A): N 121.059 121.059 122.159 -1.100 RESID 113 (A): HA 3.753 3.753 3.977 -0.224 RESID 113 (A): C 180.416 180.416 179.564 0.852 RESID 113 (A): CA 54.846 54.846 55.057 -0.211 RESID 113 (A): CB 17.075 17.075 18.741 -1.666 RESID 113 (A): H 7.393 7.393 7.309 0.084 RESID 114 (L): N 118.535 118.535 115.351 3.184 RESID 114 (L): HA 3.632 3.632 4.036 -0.404 RESID 114 (L): C 178.191 178.191 178.233 -0.042 RESID 114 (L): CA 56.906 56.906 57.749 -0.843 RESID 114 (L): CB 41.340 41.340 40.773 0.567 RESID 114 (L): H 6.647 6.647 7.851 -1.204 RESID 115 (K): N 117.340 117.340 118.660 -1.320 RESID 115 (K): HA 3.229 3.229 3.683 -0.454 RESID 115 (K): C 179.877 179.877 178.095 1.782 RESID 115 (K): CA 59.424 59.424 60.258 -0.834 RESID 115 (K): CB 31.954 31.954 31.632 0.322 RESID 115 (K): H 7.730 7.730 7.238 0.492 RESID 116 (K): N 116.144 116.144 117.336 -1.192 RESID 116 (K): HA 3.700 3.700 4.067 -0.367 RESID 116 (K): C 177.652 177.652 178.882 -1.230 RESID 116 (K): CA 58.394 58.394 58.654 -0.259 RESID 116 (K): CB 32.527 32.527 32.103 0.424 RESID 116 (K): H 7.714 7.714 7.659 0.055 RESID 117 (S): N 111.789 111.789 116.119 -4.330 RESID 117 (S): HA 4.179 4.179 4.181 -0.002 RESID 117 (S): C 174.483 174.483 175.778 -1.295 RESID 117 (S): CA 60.912 60.912 61.238 -0.326 RESID 117 (S): CB 64.232 64.232 63.321 0.911 RESID 117 (S): H 6.957 6.957 7.475 -0.518 RESID 118 (L): N 122.293 122.293 115.964 6.329 RESID 118 (L): HA 3.922 3.922 3.724 0.198 RESID 118 (L): C 175.730 175.730 176.414 -0.684 RESID 118 (L): CA 52.214 52.214 53.842 -1.628 RESID 118 (L): CB 37.448 37.448 40.919 -3.471 RESID 118 (L): H 6.997 6.997 7.881 -0.884 RESID 119 (V): N 121.059 121.059 121.013 0.046 RESID 119 (V): HA 3.627 3.627 3.426 0.201 RESID 119 (V): C 178.697 178.697 175.199 3.498 RESID 119 (V): CA 64.919 64.919 63.398 1.521 RESID 119 (V): CB 31.382 31.382 30.792 0.590 RESID 119 (V): H 7.347 7.347 7.076 0.271 RESID 120 (G): N 117.377 117.377 114.666 2.711 RESID 120 (G): C 174.517 174.517 172.862 1.655 RESID 120 (G): CA 44.888 44.888 44.697 0.191 RESID 120 (G): H 9.077 9.077 8.173 0.904 RESID 121 (V): N 122.254 122.254 119.349 2.905 RESID 121 (V): HA 3.762 3.762 3.969 -0.207 RESID 121 (V): C 175.966 175.966 176.082 -0.116 RESID 121 (V): CA 64.117 64.117 63.542 0.575 RESID 121 (V): CB 31.611 31.611 30.852 0.759 RESID 121 (V): H 7.316 7.316 8.376 -1.060 RESID 122 (Q): N 123.484 123.484 124.112 -0.628 RESID 122 (Q): HA 4.253 4.253 4.272 -0.019 RESID 122 (Q): C 174.854 174.854 175.024 -0.170 RESID 122 (Q): CA 56.105 56.105 56.008 0.097 RESID 122 (Q): CB 31.039 31.039 30.087 0.952 RESID 122 (Q): H 8.678 8.678 8.726 -0.048 RESID 123 (K): N 117.871 117.871 117.822 0.049 RESID 123 (K): HA 4.310 4.310 4.546 -0.236 RESID 123 (K): C 173.000 173.000 173.814 -0.814 RESID 123 (K): CA 53.358 53.358 56.313 -2.955 RESID 123 (K): CB 34.816 34.816 36.252 -1.435 RESID 123 (K): H 6.726 6.726 7.557 -0.831 RESID 124 (Y): N 123.352 123.352 122.445 0.907 RESID 124 (Y): HA 5.899 5.899 5.962 -0.063 RESID 124 (Y): C 175.663 175.663 174.377 1.286 RESID 124 (Y): CA 54.846 54.846 55.736 -0.890 RESID 124 (Y): CB 40.424 40.424 40.829 -0.405 RESID 124 (Y): H 8.441 8.441 8.159 0.282 RESID 125 (I): N 122.835 122.835 125.289 -2.454 RESID 125 (I): HA 4.402 4.402 4.539 -0.137 RESID 125 (I): C 174.348 174.348 173.980 0.368 RESID 125 (I): CA 59.882 59.882 60.768 -0.886 RESID 125 (I): CB 42.256 42.256 41.879 0.377 RESID 125 (I): H 9.123 9.123 9.404 -0.281 RESID 126 (Q): N 126.869 126.869 128.774 -1.905 RESID 126 (Q): HA 4.877 4.877 4.714 0.163 RESID 126 (Q): C 174.146 174.146 174.465 -0.319 RESID 126 (Q): CA 55.075 55.075 55.418 -0.343 RESID 126 (Q): CB 29.551 29.551 29.774 -0.223 RESID 126 (Q): H 8.916 8.916 8.595 0.321 RESID 127 (A): N 127.414 127.414 130.002 -2.588 RESID 127 (A): HA 4.963 4.963 4.901 0.062 RESID 127 (A): C 176.539 176.539 177.057 -0.518 RESID 127 (A): CA 50.954 50.954 50.648 0.306 RESID 127 (A): CB 21.882 21.882 20.358 1.524 RESID 127 (A): H 8.829 8.829 8.826 0.003 RESID 128 (T): N 112.753 112.753 114.874 -2.121 RESID 128 (T): HA 3.994 3.994 4.698 -0.704 RESID 128 (T): C 172.933 172.933 174.594 -1.661 RESID 128 (T): CA 60.912 60.912 62.812 -1.900 RESID 128 (T): CB 70.527 70.527 69.758 0.769 RESID 128 (T): H 9.350 9.350 8.712 0.638 RESID 129 (D): N 118.551 118.551 119.595 -1.044 RESID 129 (D): HA 4.578 4.578 4.926 -0.348 RESID 129 (D): C 176.573 176.573 176.721 -0.148 RESID 129 (D): CA 53.015 53.015 52.566 0.449 RESID 129 (D): CB 43.744 43.744 42.455 1.289 RESID 129 (D): H 7.602 7.602 7.903 -0.301 RESID 130 (L): N 122.387 122.387 117.669 4.718 RESID 130 (L): HA 3.977 3.977 4.211 -0.234 RESID 130 (L): C 179.202 179.202 177.871 1.331 RESID 130 (L): CA 58.051 58.051 57.063 0.988 RESID 130 (L): CB 41.569 41.569 41.992 -0.423 RESID 130 (L): H 8.910 8.910 8.620 0.290 RESID 131 (S): N 116.410 116.410 113.222 3.188 RESID 131 (S): HA 3.856 3.856 4.240 -0.384 RESID 131 (S): C 177.180 177.180 175.763 1.417 RESID 131 (S): CA 62.515 62.515 60.973 1.542 RESID 131 (S): CB 68.352 68.352 63.176 5.176 RESID 131 (S): H 8.645 8.645 8.712 -0.067 RESID 132 (E): N 120.840 120.840 119.608 1.232 RESID 132 (E): HA 4.070 4.070 4.292 -0.222 RESID 132 (E): C 175.427 175.427 176.715 -1.288 RESID 132 (E): CA 57.021 57.021 56.952 0.069 RESID 132 (E): CB 31.039 31.039 30.451 0.588 RESID 132 (E): H 7.749 7.749 7.695 0.054 RESID 133 (A): N 117.182 117.182 122.722 -5.540 RESID 133 (A): HA 4.351 4.351 4.225 0.126 RESID 133 (A): C 175.730 175.730 175.236 0.494 RESID 133 (A): CA 50.382 50.382 50.940 -0.558 RESID 133 (A): CB 20.279 20.279 17.235 3.044 RESID 133 (A): H 7.347 7.347 7.850 -0.503 RESID 134 (S): N 115.197 115.197 116.925 -1.728 RESID 134 (S): HA 4.185 4.185 4.562 -0.377 RESID 134 (S): C 173.067 173.067 175.011 -1.944 RESID 134 (S): CA 58.509 58.509 56.237 2.272 RESID 134 (S): CB 64.690 64.690 65.734 -1.044 RESID 134 (S): H 7.061 7.061 7.522 -0.461 RESID 135 (R): N 122.190 122.190 125.307 -3.117 RESID 135 (R): HA 4.185 4.185 3.856 0.329 RESID 135 (R): C 177.888 177.888 177.149 0.739 RESID 135 (R): CA 60.111 60.111 59.672 0.439 RESID 135 (R): CB 29.551 29.551 29.936 -0.385 RESID 135 (R): H 8.961 8.961 8.862 0.099 RESID 136 (E): N 115.480 115.480 120.941 -5.461 RESID 136 (E): HA 3.795 3.795 3.953 -0.158 RESID 136 (E): C 178.865 178.865 177.859 1.006 RESID 136 (E): CA 59.997 59.997 59.088 0.909 RESID 136 (E): CB 28.749 28.749 29.028 -0.279 RESID 136 (E): H 8.588 8.588 8.342 0.246 RESID 137 (A): N 123.947 123.947 121.562 2.385 RESID 137 (A): HA 3.922 3.922 4.239 -0.317 RESID 137 (A): C 181.191 181.191 179.529 1.662 RESID 137 (A): CA 54.846 54.846 54.557 0.289 RESID 137 (A): CB 18.334 18.334 18.005 0.329 RESID 137 (A): H 7.578 7.578 7.979 -0.401 RESID 138 (V): N 119.326 119.326 117.281 2.045 RESID 138 (V): HA 3.905 3.905 3.422 0.483 RESID 138 (V): C 177.584 177.584 177.656 -0.072 RESID 138 (V): CA 66.635 66.635 66.510 0.125 RESID 138 (V): CB 31.039 31.039 31.004 0.035 RESID 138 (V): H 8.108 8.108 8.078 0.030 RESID 139 (E): N 119.418 119.418 118.730 0.688 RESID 139 (E): HA 4.071 4.071 3.673 0.398 RESID 139 (E): C 178.157 178.157 177.937 0.220 RESID 139 (E): CA 60.569 60.569 58.890 1.679 RESID 139 (E): CB 29.093 29.093 28.980 0.113 RESID 139 (E): H 8.248 8.248 7.394 0.854 RESID 140 (E): N 116.410 116.410 119.692 -3.282 RESID 140 (E): HA 3.731 3.731 3.974 -0.243 RESID 140 (E): C 179.202 179.202 178.482 0.720 RESID 140 (E): CA 59.424 59.424 58.620 0.804 RESID 140 (E): CB 29.093 29.093 29.293 -0.199 RESID 140 (E): H 7.305 7.305 8.072 -0.767 RESID 141 (K): N 118.210 118.210 118.613 -0.403 RESID 141 (K): HA 3.930 3.930 4.014 -0.084 RESID 141 (K): C 179.607 179.607 178.346 1.261 RESID 141 (K): CA 58.394 58.394 58.719 -0.325 RESID 141 (K): CB 32.183 32.183 32.164 0.019 RESID 141 (K): H 7.292 7.292 7.686 -0.394 RESID 142 (L): N 119.472 119.472 116.564 2.908 RESID 142 (L): HA 3.680 3.680 3.796 -0.116 RESID 142 (L): C 178.663 178.663 178.530 0.133 RESID 142 (L): CA 57.364 57.364 56.674 0.690 RESID 142 (L): CB 40.424 40.424 40.996 -0.572 RESID 142 (L): H 8.112 8.112 6.971 1.141 RESID 143 (R): N 117.384 117.384 118.751 -1.367 RESID 143 (R): HA 3.960 3.960 4.090 -0.130 RESID 143 (R): C 177.989 177.989 177.377 0.612 RESID 143 (R): CA 58.051 58.051 58.596 -0.545 RESID 143 (R): CB 30.695 30.695 29.387 1.308 RESID 143 (R): H 7.832 7.832 8.415 -0.583 RESID 144 (A): N 121.192 121.192 118.490 2.702 RESID 144 (A): HA 4.081 4.081 4.366 -0.285 RESID 144 (A): C 178.697 178.697 178.104 0.593 RESID 144 (A): CA 53.930 53.930 52.901 1.030 RESID 144 (A): CB 18.791 18.791 18.826 -0.035 RESID 144 (A): H 7.284 7.284 7.494 -0.210 RESID 145 (T): N 109.503 109.503 114.138 -4.635 RESID 145 (T): HA 4.270 4.270 4.433 -0.163 RESID 145 (T): C 174.787 174.787 174.992 -0.205 RESID 145 (T): CA 61.828 61.828 64.087 -2.259 RESID 145 (T): CB 68.925 68.925 69.976 -1.051 RESID 145 (T): H 7.690 7.690 7.731 -0.041 RESID 146 (D): N 122.786 122.786 123.318 -0.532 RESID 146 (D): HA 4.544 4.544 4.773 -0.229 RESID 146 (D): C 176.000 176.000 175.551 0.449 RESID 146 (D): CA 54.732 54.732 54.237 0.495 RESID 146 (D): CB 41.111 41.111 41.793 -0.682 RESID 146 (D): H 7.873 7.873 8.019 -0.146 RESID 147 (R): N 120.926 120.926 121.033 -0.107 RESID 147 (R): HA 4.270 4.270 4.386 -0.116 RESID 147 (R): C 175.427 175.427 175.434 -0.007 RESID 147 (R): CA 56.105 56.105 56.063 0.042 RESID 147 (R): CB 30.695 30.695 29.623 1.072 RESID 147 (R): H 8.048 8.048 8.638 -0.590 N HA C CA CB H RESID 3 (S): 4.251 0.138 1.125 -1.296 1.533 0.194 RESID 4 (G): 2.206 ----- 0.662 0.125 ----- 0.302 RESID 5 (V): -4.550 -0.370 -0.074 1.252 -0.395 -0.350 RESID 6 (T): -7.403 -0.000 0.149 -1.813 1.399 -0.770 RESID 7 (V): -5.081 -0.108 0.980 0.293 1.468 0.037 RESID 8 (S): 1.225 -0.233 0.064 0.629 -0.705 0.825 RESID 9 (D): 0.497 -0.100 0.818 0.587 -0.311 0.133 RESID 10 (V): -1.493 0.209 1.318 -0.972 0.320 -0.083 RESID 11 (C): 2.687 -0.447 -0.236 1.655 0.188 -0.057 RESID 12 (K): -3.463 -0.266 0.560 -0.315 -0.584 -0.585 RESID 13 (T): 2.051 -0.496 0.515 0.338 -0.462 0.044 RESID 14 (T): -1.740 -0.066 0.145 0.430 -6.227 0.576 RESID 15 (Y): 0.294 -0.089 -0.619 -1.076 0.061 -0.040 RESID 16 (E): 1.213 -0.489 -0.244 0.518 -0.334 -0.045 RESID 17 (E): -3.136 0.133 0.360 -0.284 -0.059 -0.279 RESID 18 (I): -1.728 -0.358 -0.849 2.139 0.447 -0.249 RESID 19 (K): 2.391 -0.563 -0.959 0.115 0.419 0.471 RESID 20 (K): -3.088 -0.167 0.030 -0.392 -0.600 0.910 RESID 21 (D): -3.958 -0.054 -0.466 0.989 1.018 -1.632 RESID 22 (K): 1.496 -0.218 0.626 -0.510 -1.131 -0.579 RESID 23 (K): -2.931 -0.779 -0.428 2.278 1.686 -0.638 RESID 24 (H): -8.578 -0.989 1.487 -3.782 0.918 -1.471 RESID 25 (R): -2.693 -0.504 -1.916 -1.853 -3.197 -0.678 RESID 26 (Y): -11.128 0.661 -0.688 -0.889 0.250 -1.610 RESID 27 (V): -10.166 0.795 0.980 0.031 2.362 1.396 RESID 28 (I): -3.638 1.007 1.183 -1.022 0.181 0.293 RESID 29 (F): -1.637 0.883 -1.021 -0.158 3.178 0.851 RESID 30 (Y): -4.357 0.685 3.118 -1.898 0.245 0.745 RESID 31 (I): -9.636 0.082 -0.416 1.308 -0.506 0.159 RESID 32 (R): 1.914 0.135 0.964 -2.283 1.014 0.022 RESID 33 (D): 4.886 -0.033 -1.814 -0.155 -0.162 0.433 RESID 34 (E): -4.397 0.766 -0.353 0.730 -0.230 0.513 RESID 35 (K): 3.221 0.110 1.184 0.741 1.548 -0.130 RESID 36 (Q): 2.484 0.316 0.384 0.603 1.094 -0.474 RESID 37 (I): 8.480 0.181 -1.743 0.335 -0.475 0.383 RESID 38 (D): 2.603 0.120 0.899 -1.180 0.508 1.200 RESID 39 (V): -0.045 -0.775 -0.205 1.856 -0.902 0.090 RESID 40 (E): 1.975 -0.255 -0.507 1.207 1.209 0.821 RESID 41 (T): -6.149 -0.160 -0.655 -0.546 1.475 -0.320 RESID 42 (V): 2.468 -0.500 -0.079 2.126 0.138 -0.143 RESID 43 (A): -1.876 -0.412 0.808 -0.070 -1.402 -1.454 RESID 44 (D): -2.668 -0.339 -1.504 1.092 -1.472 -0.372 RESID 45 (R): 0.874 -0.709 -1.168 -0.966 0.274 -0.645 RESID 46 (N): -4.916 0.122 -0.282 -2.194 -1.352 -0.667 RESID 47 (A): 1.556 -0.287 0.555 1.971 0.557 0.180 RESID 48 (E): -3.013 0.510 1.641 0.673 1.440 -0.073 RESID 49 (Y): 3.894 -0.774 -1.007 0.590 0.411 0.627 RESID 50 (D): -4.288 -0.194 0.266 -0.838 -0.542 -0.231 RESID 51 (Q): 1.214 -0.193 -1.379 0.612 0.150 -0.141 RESID 52 (F): 1.738 -0.988 -2.258 -1.063 0.136 -0.803 RESID 53 (L): -1.688 -0.795 0.826 -1.172 -0.127 -0.380 RESID 54 (E): -0.242 -0.349 0.539 -0.313 -0.169 -0.703 RESID 55 (D): 0.877 -0.205 0.724 0.190 -0.903 0.355 RESID 56 (I): 2.038 -0.486 -4.471 1.200 -0.707 0.518 RESID 57 (Q): -5.649 -0.072 1.545 -2.279 3.091 -1.925 RESID 58 (K): 5.190 -0.488 -0.136 2.247 0.090 -0.700 RESID 59 (C): -3.126 -0.419 -0.131 -0.663 -2.754 0.061 RESID 60 (G): 2.050 ----- ----- -2.478 ----- -0.185 RESID 61 (P): ----- -0.418 -0.184 0.405 -1.226 ----- RESID 62 (G): 0.605 ----- 1.157 0.616 ----- 0.346 RESID 63 (E): 3.713 -0.061 -0.150 0.634 1.713 -0.317 RESID 64 (C): -9.632 -0.019 -0.290 -0.713 0.626 -1.186 RESID 65 (R): -1.261 -0.124 -0.611 -1.144 7.936 0.318 RESID 66 (Y): -4.413 0.523 1.489 -0.593 0.357 0.561 RESID 67 (G): 3.091 ----- -1.527 0.395 ----- 1.020 RESID 68 (L): 6.726 0.360 -0.998 -0.942 3.032 1.077 RESID 69 (F): -1.583 -0.891 -1.465 0.920 2.701 -1.570 RESID 70 (D): -2.522 -0.624 -2.092 0.945 -1.760 -1.325 RESID 71 (F): 8.060 -0.563 0.596 2.931 0.614 1.086 RESID 72 (E): 6.975 0.615 0.422 -1.144 1.950 -0.665 RESID 73 (Y): -4.416 -0.213 -1.126 -1.747 -3.246 -0.472 RESID 74 (M): -4.866 -0.471 1.571 -0.444 -2.419 0.646 RESID 75 (H): 2.033 -0.266 0.123 0.273 -0.404 0.631 RESID 76 (Q): 3.232 -0.273 0.222 0.135 0.447 -0.404 RESID 77 (C): -1.213 -0.134 -0.282 -0.364 -1.438 -0.238 RESID 78 (Q): 2.942 0.197 0.945 -0.129 1.443 -0.478 RESID 79 (G): 5.864 ----- -0.275 0.100 ----- 0.252 RESID 80 (T): -5.070 0.009 0.062 -0.327 0.279 0.003 RESID 81 (S): -5.261 -0.687 -0.720 -0.095 1.444 -0.535 RESID 82 (E): -3.987 -0.039 -0.195 -0.870 0.709 -0.507 RESID 83 (S): 5.301 0.200 0.821 -0.771 2.039 -0.151 RESID 84 (S): 0.846 0.442 -1.372 -1.658 1.702 0.703 RESID 85 (K): -4.559 0.140 0.521 0.170 0.348 -0.220 RESID 86 (K): -1.937 -0.250 -0.657 -0.003 -0.231 0.192 RESID 87 (Q): -5.011 0.090 0.310 -0.454 0.746 -0.745 RESID 88 (K): -1.510 0.183 -0.358 0.731 1.366 0.997 RESID 89 (L): 0.220 0.390 0.782 -0.318 2.392 -0.196 RESID 90 (F): -4.925 0.100 -3.151 -1.544 1.776 -1.055 RESID 91 (L): -3.951 0.452 -0.995 -1.147 1.780 -1.125 RESID 92 (M): 3.123 0.456 1.305 -1.392 3.382 1.294 RESID 93 (S): 2.404 -0.213 -1.855 -0.753 -0.396 0.265 RESID 94 (W): -1.684 0.036 -1.776 -1.108 0.556 0.507 RESID 95 (C): -4.978 0.406 ----- -2.982 ----- -1.857 RESID 96 (P): ----- -0.646 1.432 -1.608 -0.321 ----- RESID 97 (D): -2.386 -0.328 -0.304 -0.459 -0.283 -0.638 RESID 98 (T): -4.822 -0.568 0.377 -0.439 0.358 -0.997 RESID 99 (A): 0.791 -0.317 -0.362 -0.795 -0.505 -0.155 RESID 100 (K): -1.461 -0.417 1.579 1.486 0.468 0.128 RESID 101 (V): -1.046 -0.413 0.521 1.483 -0.591 0.078 RESID 102 (K): -1.171 -0.248 1.361 1.993 0.279 0.471 RESID 103 (K): -0.294 0.006 -0.392 -1.025 -0.336 -1.456 RESID 104 (K): 0.841 -0.162 1.491 1.842 0.203 -0.382 RESID 105 (M): -1.604 -0.179 1.217 0.942 0.004 0.933 RESID 106 (L): 2.673 0.055 0.207 0.307 0.553 0.195 RESID 107 (Y): 1.841 -0.472 2.686 0.894 -0.465 0.564 RESID 108 (S): 4.264 0.073 2.368 1.023 0.395 1.220 RESID 109 (S): -0.689 -0.152 0.110 0.152 -0.309 0.609 RESID 110 (S): -2.790 0.401 -3.187 -1.672 0.165 -0.326 RESID 111 (F): -1.087 0.037 0.715 -3.282 -0.855 -0.483 RESID 112 (D): -2.489 -0.555 -0.517 0.807 -0.611 0.622 RESID 113 (A): -1.100 -0.224 0.852 -0.211 -1.666 0.084 RESID 114 (L): 3.184 -0.404 -0.042 -0.843 0.567 -1.204 RESID 115 (K): -1.320 -0.454 1.782 -0.834 0.322 0.492 RESID 116 (K): -1.192 -0.367 -1.230 -0.259 0.424 0.055 RESID 117 (S): -4.330 -0.002 -1.295 -0.326 0.911 -0.518 RESID 118 (L): 6.329 0.198 -0.684 -1.628 -3.471 -0.884 RESID 119 (V): 0.046 0.201 3.498 1.521 0.590 0.271 RESID 120 (G): 2.711 ----- 1.655 0.191 ----- 0.904 RESID 121 (V): 2.905 -0.207 -0.116 0.575 0.759 -1.060 RESID 122 (Q): -0.628 -0.019 -0.170 0.097 0.952 -0.048 RESID 123 (K): 0.049 -0.236 -0.814 -2.955 -1.435 -0.831 RESID 124 (Y): 0.907 -0.063 1.286 -0.890 -0.405 0.282 RESID 125 (I): -2.454 -0.137 0.368 -0.886 0.377 -0.281 RESID 126 (Q): -1.905 0.163 -0.319 -0.343 -0.223 0.321 RESID 127 (A): -2.588 0.062 -0.518 0.306 1.524 0.003 RESID 128 (T): -2.121 -0.704 -1.661 -1.900 0.769 0.638 RESID 129 (D): -1.044 -0.348 -0.148 0.449 1.289 -0.301 RESID 130 (L): 4.718 -0.234 1.331 0.988 -0.423 0.290 RESID 131 (S): 3.188 -0.384 1.417 1.542 5.176 -0.067 RESID 132 (E): 1.232 -0.222 -1.288 0.069 0.588 0.054 RESID 133 (A): -5.540 0.126 0.494 -0.558 3.044 -0.503 RESID 134 (S): -1.728 -0.377 -1.944 2.272 -1.044 -0.461 RESID 135 (R): -3.117 0.329 0.739 0.439 -0.385 0.099 RESID 136 (E): -5.461 -0.158 1.006 0.909 -0.279 0.246 RESID 137 (A): 2.385 -0.317 1.662 0.289 0.329 -0.401 RESID 138 (V): 2.045 0.483 -0.072 0.125 0.035 0.030 RESID 139 (E): 0.688 0.398 0.220 1.679 0.113 0.854 RESID 140 (E): -3.282 -0.243 0.720 0.804 -0.199 -0.767 RESID 141 (K): -0.403 -0.084 1.261 -0.325 0.019 -0.394 RESID 142 (L): 2.908 -0.116 0.133 0.690 -0.572 1.141 RESID 143 (R): -1.367 -0.130 0.612 -0.545 1.308 -0.583 RESID 144 (A): 2.702 -0.285 0.593 1.030 -0.035 -0.210 RESID 145 (T): -4.635 -0.163 -0.205 -2.259 -1.051 -0.041 RESID 146 (D): -0.532 -0.229 0.449 0.495 -0.682 -0.146 RESID 147 (R): -0.107 -0.116 -0.007 0.042 1.072 -0.590 DATA CS_STAT_INFO N RMS: 3.732 ppm Count: 144 Average Difference: 0.693 +/- 3.680 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 152 Average Difference: 0.106 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 144 Average Difference: -0.055 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 146 Average Difference: 0.103 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 139 Average Difference: -0.273 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 144 Average Difference: 0.090 +/- 0.687 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 126.912 -0.892 RESID 2 (A): HA 4.207 4.207 4.672 -0.465 RESID 2 (A): C 177.605 177.605 177.109 0.496 RESID 2 (A): CA 52.442 52.442 51.188 1.254 RESID 2 (A): CB 19.135 19.135 20.649 -1.514 RESID 2 (A): H 8.306 8.306 8.418 -0.112 RESID 3 (S): N 115.214 115.214 116.833 -1.619 RESID 3 (S): HA 4.282 4.282 4.366 -0.084 RESID 3 (S): C 174.965 174.965 173.967 0.998 RESID 3 (S): CA 58.165 58.165 59.200 -1.035 RESID 3 (S): CB 64.003 64.003 61.875 2.128 RESID 3 (S): H 8.183 8.183 8.582 -0.399 RESID 4 (G): N 110.858 110.858 111.230 -0.372 RESID 4 (G): C 173.716 173.716 172.522 1.194 RESID 4 (G): CA 45.003 45.003 45.586 -0.583 RESID 4 (G): H 8.279 8.279 7.857 0.422 RESID 5 (V): N 119.961 119.961 121.643 -1.682 RESID 5 (V): HA 4.128 4.128 4.314 -0.186 RESID 5 (V): C 176.275 176.275 175.412 0.863 RESID 5 (V): CA 62.172 62.172 60.665 1.507 RESID 5 (V): CB 32.641 32.641 34.580 -1.939 RESID 5 (V): H 7.672 7.672 7.903 -0.231 RESID 6 (T): N 115.480 115.480 122.433 -6.953 RESID 6 (T): HA 4.487 4.487 4.514 -0.027 RESID 6 (T): C 173.252 173.252 173.065 0.187 RESID 6 (T): CA 59.882 59.882 61.829 -1.947 RESID 6 (T): CB 71.328 71.328 69.914 1.414 RESID 6 (T): H 7.756 7.756 8.526 -0.770 RESID 7 (V): N 120.262 120.262 123.993 -3.731 RESID 7 (V): HA 4.079 4.079 4.319 -0.240 RESID 7 (V): C 176.215 176.215 175.557 0.658 RESID 7 (V): CA 62.057 62.057 60.729 1.328 RESID 7 (V): CB 33.557 33.557 32.350 1.207 RESID 7 (V): H 8.447 8.447 8.400 0.047 RESID 8 (S): N 124.247 124.247 121.305 2.942 RESID 8 (S): HA 4.271 4.271 4.523 -0.252 RESID 8 (S): C 175.892 175.892 175.128 0.764 RESID 8 (S): CA 58.738 58.738 58.171 0.567 RESID 8 (S): CB 64.003 64.003 64.924 -0.921 RESID 8 (S): H 8.816 8.816 8.041 0.775 RESID 9 (D): N 125.176 125.176 124.394 0.782 RESID 9 (D): HA 4.309 4.309 4.447 -0.138 RESID 9 (D): C 178.492 178.492 177.573 0.919 RESID 9 (D): CA 57.937 57.937 56.923 1.014 RESID 9 (D): CB 40.195 40.195 40.674 -0.479 RESID 9 (D): H 9.033 9.033 8.998 0.035 RESID 10 (V): N 117.738 117.738 118.742 -1.004 RESID 10 (V): HA 4.094 4.094 3.749 0.345 RESID 10 (V): C 179.439 179.439 177.437 2.002 RESID 10 (V): CA 64.575 64.575 66.055 -1.480 RESID 10 (V): CB 31.496 31.496 31.196 0.300 RESID 10 (V): H 8.078 8.078 8.124 -0.046 RESID 11 (C): N 121.775 121.775 117.511 4.264 RESID 11 (C): HA 3.914 3.914 4.359 -0.445 RESID 11 (C): C 176.094 176.094 176.556 -0.462 RESID 11 (C): CA 63.774 63.774 62.167 1.607 RESID 11 (C): CB 27.032 27.032 26.866 0.166 RESID 11 (C): H 7.922 7.922 7.861 0.061 RESID 12 (K): N 117.392 117.392 120.403 -3.011 RESID 12 (K): HA 3.914 3.914 4.168 -0.254 RESID 12 (K): C 179.097 179.097 178.732 0.365 RESID 12 (K): CA 59.768 59.768 59.668 0.100 RESID 12 (K): CB 31.954 31.954 32.468 -0.513 RESID 12 (K): H 7.010 7.010 7.652 -0.642 RESID 13 (T): N 114.683 114.683 115.372 -0.689 RESID 13 (T): HA 3.951 3.951 4.047 -0.096 RESID 13 (T): C 177.424 177.424 176.800 0.624 RESID 13 (T): CA 66.063 66.063 66.784 -0.721 RESID 13 (T): CB 67.666 67.666 68.413 -0.747 RESID 13 (T): H 8.309 8.309 8.435 -0.126 RESID 14 (T): N 118.012 118.012 118.538 -0.526 RESID 14 (T): HA 4.015 4.015 3.719 0.296 RESID 14 (T): C 176.316 176.316 175.516 0.800 RESID 14 (T): CA 67.208 67.208 66.658 0.550 RESID 14 (T): CB 62.515 62.515 68.543 -6.027 RESID 14 (T): H 8.138 8.138 7.512 0.626 RESID 15 (Y): N 120.840 120.840 122.565 -1.725 RESID 15 (Y): HA 4.137 4.137 4.010 0.127 RESID 15 (Y): C 177.081 177.081 176.951 0.130 RESID 15 (Y): CA 60.684 60.684 61.149 -0.465 RESID 15 (Y): CB 38.364 38.364 38.255 0.109 RESID 15 (Y): H 7.740 7.740 8.089 -0.349 RESID 16 (E): N 120.605 120.605 118.536 2.069 RESID 16 (E): HA 3.535 3.535 3.814 -0.279 RESID 16 (E): C 178.673 178.673 179.024 -0.351 RESID 16 (E): CA 59.997 59.997 59.464 0.533 RESID 16 (E): CB 28.749 28.749 29.088 -0.339 RESID 16 (E): H 8.182 8.182 8.064 0.118 RESID 17 (E): N 117.384 117.384 119.155 -1.771 RESID 17 (E): HA 4.121 4.121 4.090 0.031 RESID 17 (E): C 179.399 179.399 179.000 0.399 RESID 17 (E): CA 58.852 58.852 58.549 0.303 RESID 17 (E): CB 29.436 29.436 29.733 -0.297 RESID 17 (E): H 7.839 7.839 7.505 0.334 RESID 18 (I): N 118.004 118.004 119.690 -1.686 RESID 18 (I): HA 3.533 3.533 3.836 -0.303 RESID 18 (I): C 177.081 177.081 176.738 0.343 RESID 18 (I): CA 66.292 66.292 64.201 2.091 RESID 18 (I): CB 38.478 38.478 38.126 0.352 RESID 18 (I): H 7.558 7.558 7.449 0.109 RESID 19 (K): N 121.213 121.213 117.481 3.732 RESID 19 (K): HA 3.649 3.649 4.128 -0.479 RESID 19 (K): C 176.719 176.719 176.984 -0.265 RESID 19 (K): CA 59.081 59.081 58.048 1.033 RESID 19 (K): CB 33.213 33.213 31.843 1.369 RESID 19 (K): H 8.387 8.387 7.465 0.922 RESID 20 (K): N 115.307 115.307 118.800 -3.493 RESID 20 (K): HA 4.121 4.121 4.211 -0.090 RESID 20 (K): C 178.008 178.008 177.792 0.216 RESID 20 (K): CA 57.937 57.937 57.972 -0.035 RESID 20 (K): CB 32.755 32.755 33.318 -0.563 RESID 20 (K): H 8.608 8.608 7.310 1.298 RESID 21 (D): N 113.556 113.556 117.018 -3.462 RESID 21 (D): HA 4.621 4.621 4.732 -0.111 RESID 21 (D): C 175.147 175.147 175.272 -0.125 RESID 21 (D): CA 54.732 54.732 53.610 1.122 RESID 21 (D): CB 42.713 42.713 42.042 0.671 RESID 21 (D): H 6.395 6.395 8.105 -1.710 RESID 22 (K): N 116.543 116.543 115.702 0.841 RESID 22 (K): HA 3.781 3.781 3.941 -0.160 RESID 22 (K): C 176.900 176.900 176.550 0.350 RESID 22 (K): CA 57.364 57.364 57.665 -0.301 RESID 22 (K): CB 28.864 28.864 30.290 -1.426 RESID 22 (K): H 7.402 7.402 8.236 -0.834 RESID 23 (K): N 114.417 114.417 117.519 -3.102 RESID 23 (K): HA 3.554 3.554 4.094 -0.540 RESID 23 (K): C 175.106 175.106 177.905 -2.799 RESID 23 (K): CA 58.623 58.623 57.684 0.940 RESID 23 (K): CB 34.015 34.015 32.348 1.667 RESID 23 (K): H 7.512 7.512 8.072 -0.560 RESID 24 (H): N 108.361 108.361 117.111 -8.750 RESID 24 (H): HA 3.788 3.788 4.874 -1.086 RESID 24 (H): C 175.308 175.308 174.914 0.394 RESID 24 (H): CA 51.298 51.298 55.608 -4.310 RESID 24 (H): CB 32.412 32.412 27.517 4.896 RESID 24 (H): H 6.099 6.099 8.270 -2.171 RESID 25 (R): N 120.707 120.707 120.834 -0.127 RESID 25 (R): HA 4.108 4.108 4.074 0.034 RESID 25 (R): C 173.091 173.091 175.187 -2.096 RESID 25 (R): CA 55.189 55.189 58.882 -3.693 RESID 25 (R): CB 30.581 30.581 31.174 -0.593 RESID 25 (R): H 8.066 8.066 7.645 0.421 RESID 26 (Y): N 106.634 106.634 115.817 -9.183 RESID 26 (Y): HA 5.066 5.066 4.826 0.240 RESID 26 (Y): C 172.224 172.224 173.081 -0.857 RESID 26 (Y): CA 54.732 54.732 55.415 -0.683 RESID 26 (Y): CB 41.111 41.111 40.695 0.416 RESID 26 (Y): H 6.515 6.515 7.275 -0.760 RESID 27 (V): N 116.941 116.941 125.790 -8.849 RESID 27 (V): HA 4.763 4.763 3.928 0.835 RESID 27 (V): C 173.514 173.514 173.313 0.201 RESID 27 (V): CA 59.310 59.310 60.171 -0.861 RESID 27 (V): CB 36.189 36.189 34.090 2.099 RESID 27 (V): H 8.843 8.843 7.551 1.292 RESID 28 (I): N 125.708 125.708 126.834 -1.126 RESID 28 (I): HA 5.041 5.041 4.352 0.689 RESID 28 (I): C 175.590 175.590 174.768 0.822 RESID 28 (I): CA 58.394 58.394 59.767 -1.373 RESID 28 (I): CB 38.135 38.135 38.322 -0.188 RESID 28 (I): H 8.915 8.915 8.582 0.333 RESID 29 (F): N 125.649 125.649 126.178 -0.529 RESID 29 (F): HA 5.860 5.860 5.245 0.615 RESID 29 (F): C 173.958 173.958 175.203 -1.245 RESID 29 (F): CA 55.991 55.991 56.233 -0.242 RESID 29 (F): CB 42.599 42.599 41.652 0.947 RESID 29 (F): H 9.597 9.597 9.118 0.479 RESID 30 (Y): N 120.134 120.134 122.109 -1.975 RESID 30 (Y): HA 5.383 5.383 4.865 0.518 RESID 30 (Y): C 176.840 176.840 173.668 3.172 RESID 30 (Y): CA 54.503 54.503 56.623 -2.120 RESID 30 (Y): CB 42.027 42.027 43.641 -1.614 RESID 30 (Y): H 9.556 9.556 9.120 0.436 RESID 31 (I): N 118.577 118.577 124.315 -5.738 RESID 31 (I): HA 4.081 4.081 4.433 -0.352 RESID 31 (I): C 174.562 174.562 175.062 -0.500 RESID 31 (I): CA 61.141 61.141 59.939 1.202 RESID 31 (I): CB 37.105 37.105 38.231 -1.126 RESID 31 (I): H 8.475 8.475 8.082 0.393 RESID 32 (R): N 132.544 132.544 131.165 1.379 RESID 32 (R): HA 4.257 4.257 4.360 -0.103 RESID 32 (R): C 176.557 176.557 175.785 0.772 RESID 32 (R): CA 55.304 55.304 57.828 -2.524 RESID 32 (R): CB 31.496 31.496 30.978 0.518 RESID 32 (R): H 8.994 8.994 8.965 0.029 RESID 33 (D): N 128.042 128.042 123.402 4.640 RESID 33 (D): HA 4.257 4.257 4.261 -0.004 RESID 33 (D): C 173.615 173.615 175.627 -2.012 RESID 33 (D): CA 55.876 55.876 56.476 -0.600 RESID 33 (D): CB 39.966 39.966 40.236 -0.270 RESID 33 (D): H 9.442 9.442 9.169 0.273 RESID 34 (E): N 108.952 108.952 112.417 -3.465 RESID 34 (E): HA 4.533 4.533 3.959 0.574 RESID 34 (E): C 174.844 174.844 175.223 -0.379 RESID 34 (E): CA 58.394 58.394 57.775 0.619 RESID 34 (E): CB 27.605 27.605 28.033 -0.428 RESID 34 (E): H 8.532 8.532 8.043 0.489 RESID 35 (K): N 114.285 114.285 111.579 2.706 RESID 35 (K): HA 4.533 4.533 4.505 0.028 RESID 35 (K): C 175.530 175.530 174.379 1.151 RESID 35 (K): CA 57.364 57.364 56.607 0.757 RESID 35 (K): CB 36.533 36.533 35.035 1.498 RESID 35 (K): H 7.911 7.911 8.198 -0.287 RESID 36 (Q): N 118.851 118.851 116.986 1.865 RESID 36 (Q): HA 5.027 5.027 4.773 0.254 RESID 36 (Q): C 174.139 174.139 174.106 0.033 RESID 36 (Q): CA 54.503 54.503 53.864 0.639 RESID 36 (Q): CB 33.213 33.213 32.682 0.531 RESID 36 (Q): H 7.483 7.483 8.167 -0.684 RESID 37 (I): N 127.682 127.682 119.342 8.340 RESID 37 (I): HA 4.295 4.295 4.221 0.074 RESID 37 (I): C 173.333 173.333 175.132 -1.799 RESID 37 (I): CA 62.286 62.286 62.068 0.218 RESID 37 (I): CB 38.021 38.021 38.696 -0.675 RESID 37 (I): H 9.208 9.208 8.824 0.384 RESID 38 (D): N 128.702 128.702 125.482 3.220 RESID 38 (D): HA 5.037 5.037 4.944 0.093 RESID 38 (D): C 175.147 175.147 174.164 0.983 RESID 38 (D): CA 51.870 51.870 53.713 -1.843 RESID 38 (D): CB 45.918 45.918 45.266 0.652 RESID 38 (D): H 9.380 9.380 8.389 0.991 RESID 39 (V): N 122.387 122.387 122.477 -0.090 RESID 39 (V): HA 3.867 3.867 4.600 -0.733 RESID 39 (V): C 175.268 175.268 175.502 -0.234 RESID 39 (V): CA 63.888 63.888 61.780 2.108 RESID 39 (V): CB 33.671 33.671 33.392 0.279 RESID 39 (V): H 8.769 8.769 8.737 0.032 RESID 40 (E): N 128.576 128.576 126.738 1.838 RESID 40 (E): HA 4.267 4.267 4.535 -0.268 RESID 40 (E): C 175.711 175.711 176.561 -0.850 RESID 40 (E): CA 57.708 57.708 57.216 0.492 RESID 40 (E): CB 32.755 32.755 31.234 1.521 RESID 40 (E): H 9.512 9.512 8.513 0.999 RESID 41 (T): N 111.962 111.962 116.988 -5.026 RESID 41 (T): HA 4.423 4.423 4.592 -0.169 RESID 41 (T): C 171.559 171.559 172.282 -0.723 RESID 41 (T): CA 61.256 61.256 61.696 -0.440 RESID 41 (T): CB 71.901 71.901 70.760 1.141 RESID 41 (T): H 7.277 7.277 7.531 -0.254 RESID 42 (V): N 123.660 123.660 120.838 2.822 RESID 42 (V): HA 4.243 4.243 4.582 -0.339 RESID 42 (V): C 173.877 173.877 174.328 -0.451 RESID 42 (V): CA 60.684 60.684 59.634 1.050 RESID 42 (V): CB 34.015 34.015 33.679 0.336 RESID 42 (V): H 8.264 8.264 8.519 -0.255 RESID 43 (A): N 126.970 126.970 128.058 -1.088 RESID 43 (A): HA 4.436 4.436 4.820 -0.384 RESID 43 (A): C 176.759 176.759 174.601 2.158 RESID 43 (A): CA 50.153 50.153 50.679 -0.526 RESID 43 (A): CB 20.737 20.737 21.750 -1.013 RESID 43 (A): H 7.420 7.420 9.060 -1.640 RESID 44 (D): N 120.831 120.831 116.919 3.912 RESID 44 (D): HA 4.575 4.575 5.279 -0.704 RESID 44 (D): C 175.771 175.771 177.913 -2.142 RESID 44 (D): CA 54.159 54.159 52.252 1.907 RESID 44 (D): CB 41.798 41.798 43.812 -2.014 RESID 44 (D): H 8.285 8.285 8.394 -0.109 RESID 45 (R): N 118.015 118.015 120.728 -2.713 RESID 45 (R): HA 3.560 3.560 4.099 -0.539 RESID 45 (R): C 175.764 175.764 177.343 -1.579 RESID 45 (R): CA 56.792 56.792 58.414 -1.622 RESID 45 (R): CB 30.008 30.008 29.892 0.116 RESID 45 (R): H 8.020 8.020 8.768 -0.748 RESID 46 (N): N 113.620 113.620 118.229 -4.609 RESID 46 (N): HA 4.654 4.654 4.499 0.155 RESID 46 (N): C 175.090 175.090 175.277 -0.187 RESID 46 (N): CA 52.900 52.900 55.036 -2.136 RESID 46 (N): CB 37.792 37.792 38.911 -1.119 RESID 46 (N): H 8.184 8.184 8.626 -0.442 RESID 47 (A): N 124.076 124.076 122.332 1.744 RESID 47 (A): HA 4.207 4.207 4.414 -0.207 RESID 47 (A): C 176.472 176.472 175.883 0.589 RESID 47 (A): CA 53.015 53.015 51.298 1.717 RESID 47 (A): CB 20.966 20.966 20.159 0.807 RESID 47 (A): H 7.515 7.515 7.450 0.065 RESID 48 (E): N 117.871 117.871 121.591 -3.720 RESID 48 (E): HA 4.778 4.778 3.955 0.823 RESID 48 (E): C 178.259 178.259 176.322 1.937 RESID 48 (E): CA 54.732 54.732 54.508 0.224 RESID 48 (E): CB 32.755 32.755 30.903 1.852 RESID 48 (E): H 8.327 8.327 7.892 0.435 RESID 49 (Y): N 122.704 122.704 120.049 2.655 RESID 49 (Y): HA 3.835 3.835 4.374 -0.539 RESID 49 (Y): C 176.809 176.809 177.486 -0.677 RESID 49 (Y): CA 62.744 62.744 61.893 0.851 RESID 49 (Y): CB 38.250 38.250 37.480 0.770 RESID 49 (Y): H 9.164 9.164 8.461 0.703 RESID 50 (D): N 114.152 114.152 118.570 -4.418 RESID 50 (D): HA 4.137 4.137 4.359 -0.222 RESID 50 (D): C 178.832 178.832 178.660 0.172 RESID 50 (D): CA 57.364 57.364 58.217 -0.853 RESID 50 (D): CB 39.737 39.737 39.810 -0.073 RESID 50 (D): H 8.516 8.516 8.837 -0.321 RESID 51 (Q): N 120.262 120.262 119.258 1.004 RESID 51 (Q): HA 3.912 3.912 3.983 -0.071 RESID 51 (Q): C 177.180 177.180 178.533 -1.353 RESID 51 (Q): CA 58.852 58.852 58.413 0.438 RESID 51 (Q): CB 28.864 28.864 28.532 0.333 RESID 51 (Q): H 7.290 7.290 7.315 -0.025 RESID 52 (F): N 121.864 121.864 119.357 2.507 RESID 52 (F): HA 3.247 3.247 4.273 -1.026 RESID 52 (F): C 175.697 175.697 177.941 -2.244 RESID 52 (F): CA 60.569 60.569 60.470 0.099 RESID 52 (F): CB 38.593 38.593 38.021 0.572 RESID 52 (F): H 6.926 6.926 7.278 -0.352 RESID 53 (L): N 116.512 116.512 120.505 -3.993 RESID 53 (L): HA 3.193 3.193 3.923 -0.730 RESID 53 (L): C 179.877 179.877 178.132 1.745 RESID 53 (L): CA 56.449 56.449 58.163 -1.714 RESID 53 (L): CB 41.340 41.340 41.580 -0.240 RESID 53 (L): H 7.382 7.382 8.221 -0.839 RESID 54 (E): N 119.308 119.308 119.287 0.021 RESID 54 (E): HA 3.658 3.658 3.844 -0.186 RESID 54 (E): C 179.371 179.371 178.551 0.820 RESID 54 (E): CA 59.244 59.244 59.399 -0.155 RESID 54 (E): CB 28.978 28.978 29.045 -0.067 RESID 54 (E): H 7.275 7.275 8.334 -1.059 RESID 55 (D): N 119.986 119.986 119.480 0.506 RESID 55 (D): HA 4.313 4.313 4.359 -0.046 RESID 55 (D): C 179.573 179.573 178.878 0.695 RESID 55 (D): CA 57.364 57.364 57.245 0.119 RESID 55 (D): CB 40.195 40.195 40.823 -0.628 RESID 55 (D): H 8.354 8.354 8.151 0.203 RESID 56 (I): N 121.615 121.615 119.291 2.324 RESID 56 (I): HA 3.473 3.473 3.521 -0.048 RESID 56 (I): C 173.674 173.674 177.672 -3.998 RESID 56 (I): CA 64.461 64.461 64.443 0.018 RESID 56 (I): CB 36.762 36.762 37.803 -1.041 RESID 56 (I): H 8.093 8.093 7.649 0.444 RESID 57 (Q): N 113.032 113.032 118.135 -5.103 RESID 57 (Q): HA 4.147 4.147 3.868 0.279 RESID 57 (Q): C 178.899 178.899 177.165 1.734 RESID 57 (Q): CA 55.991 55.991 57.900 -1.909 RESID 57 (Q): CB 31.954 31.954 28.303 3.651 RESID 57 (Q): H 6.377 6.377 7.847 -1.470 RESID 58 (K): N 122.152 122.152 115.707 6.445 RESID 58 (K): HA 3.842 3.842 4.139 -0.297 RESID 58 (K): C 176.674 176.674 177.647 -0.973 RESID 58 (K): CA 59.424 59.424 57.719 1.704 RESID 58 (K): CB 32.069 32.069 32.382 -0.312 RESID 58 (K): H 7.280 7.280 8.055 -0.775 RESID 59 (C): N 116.543 116.543 118.632 -2.089 RESID 59 (C): HA 4.146 4.146 4.320 -0.174 RESID 59 (C): C 175.056 175.056 174.899 0.157 RESID 59 (C): CA 58.623 58.623 59.790 -1.167 RESID 59 (C): CB 26.918 26.918 29.211 -2.293 RESID 59 (C): H 7.784 7.784 7.544 0.240 RESID 60 (G): N 109.550 109.550 107.007 2.543 RESID 60 (G): CA 42.318 42.318 45.191 -2.873 RESID 60 (G): H 7.542 7.542 7.571 -0.029 RESID 61 (P): HA 4.228 4.228 4.924 -0.696 RESID 61 (P): C 177.079 177.079 176.903 0.176 RESID 61 (P): CA 64.117 64.117 63.908 0.209 RESID 61 (P): CB 31.496 31.496 32.387 -0.891 RESID 62 (G): N 106.490 106.490 105.440 1.050 RESID 62 (G): C 174.011 174.011 174.071 -0.060 RESID 62 (G): CA 45.117 45.117 44.056 1.061 RESID 62 (G): H 8.479 8.479 8.429 0.050 RESID 63 (E): N 119.465 119.465 119.480 -0.015 RESID 63 (E): HA 4.298 4.298 4.724 -0.426 RESID 63 (E): C 173.775 173.775 175.274 -1.499 RESID 63 (E): CA 54.961 54.961 54.460 0.501 RESID 63 (E): CB 33.557 33.557 33.267 0.289 RESID 63 (E): H 7.001 7.001 7.727 -0.726 RESID 64 (C): N 111.402 111.402 116.927 -5.525 RESID 64 (C): HA 4.509 4.509 5.746 -1.237 RESID 64 (C): C 173.371 173.371 174.118 -0.747 RESID 64 (C): CA 55.647 55.647 56.806 -1.159 RESID 64 (C): CB 31.267 31.267 31.108 0.159 RESID 64 (C): H 6.622 6.622 8.567 -1.945 RESID 65 (R): N 117.835 117.835 122.454 -4.619 RESID 65 (R): HA 4.674 4.674 4.990 -0.316 RESID 65 (R): C 174.820 174.820 174.734 0.086 RESID 65 (R): CA 53.587 53.587 54.983 -1.396 RESID 65 (R): CB 39.737 39.737 34.591 5.146 RESID 65 (R): H 8.621 8.621 9.043 -0.422 RESID 66 (Y): N 114.314 114.314 119.868 -5.554 RESID 66 (Y): HA 6.075 6.075 5.254 0.821 RESID 66 (Y): C 176.068 176.068 176.205 -0.137 RESID 66 (Y): CA 54.846 54.846 55.767 -0.921 RESID 66 (Y): CB 41.798 41.798 41.716 0.082 RESID 66 (Y): H 8.256 8.256 9.154 -0.898 RESID 67 (G): N 107.717 107.717 107.127 0.590 RESID 67 (G): C 170.135 170.135 171.882 -1.747 RESID 67 (G): CA 45.575 45.575 45.536 0.039 RESID 67 (G): H 9.831 9.831 8.563 1.268 RESID 68 (L): N 127.494 127.494 126.053 1.441 RESID 68 (L): HA 5.494 5.494 5.156 0.338 RESID 68 (L): C 173.674 173.674 174.424 -0.750 RESID 68 (L): CA 53.324 53.324 53.641 -0.316 RESID 68 (L): CB 47.177 47.177 45.271 1.906 RESID 68 (L): H 9.391 9.391 8.231 1.160 RESID 69 (F): N 126.775 126.775 127.500 -0.725 RESID 69 (F): HA 4.503 4.503 5.439 -0.936 RESID 69 (F): C 172.629 172.629 173.647 -1.018 RESID 69 (F): CA 56.334 56.334 54.884 1.450 RESID 69 (F): CB 43.744 43.744 42.942 0.802 RESID 69 (F): H 8.017 8.017 8.435 -0.418 RESID 70 (D): N 126.639 126.639 128.930 -2.291 RESID 70 (D): HA 4.791 4.791 5.051 -0.260 RESID 70 (D): C 172.764 172.764 174.760 -1.996 RESID 70 (D): CA 53.129 53.129 52.385 0.744 RESID 70 (D): CB 40.653 40.653 42.867 -2.214 RESID 70 (D): H 7.087 7.087 8.446 -1.359 RESID 71 (F): N 129.107 129.107 121.909 7.198 RESID 71 (F): HA 4.696 4.696 5.076 -0.380 RESID 71 (F): C 174.315 174.315 173.855 0.460 RESID 71 (F): CA 58.852 58.852 55.769 3.083 RESID 71 (F): CB 42.713 42.713 41.999 0.714 RESID 71 (F): H 8.656 8.656 7.239 1.417 RESID 72 (E): N 126.483 126.483 122.108 4.375 RESID 72 (E): HA 5.151 5.151 4.591 0.560 RESID 72 (E): C 175.090 175.090 174.843 0.247 RESID 72 (E): CA 54.732 54.732 55.602 -0.870 RESID 72 (E): CB 31.840 31.840 28.778 3.062 RESID 72 (E): H 8.134 8.134 8.838 -0.705 RESID 73 (Y): N 120.527 120.527 127.129 -6.602 RESID 73 (Y): HA 4.675 4.675 4.963 -0.288 RESID 73 (Y): C 172.966 172.966 174.004 -1.038 RESID 73 (Y): CA 55.991 55.991 56.749 -0.758 RESID 73 (Y): CB 39.509 39.509 42.513 -3.004 RESID 73 (Y): H 8.504 8.504 8.738 -0.234 RESID 74 (M): N 118.604 118.604 122.986 -4.382 RESID 74 (M): HA 4.729 4.729 5.094 -0.365 RESID 74 (M): C 176.000 176.000 174.293 1.707 RESID 74 (M): CA 53.930 53.930 54.463 -0.533 RESID 74 (M): CB 32.412 32.412 34.586 -2.174 RESID 74 (M): H 8.752 8.752 8.276 0.476 RESID 75 (H): N 123.810 123.810 121.442 2.368 RESID 75 (H): HA 4.675 4.675 4.784 -0.109 RESID 75 (H): C 174.112 174.112 174.625 -0.513 RESID 75 (H): CA 55.762 55.762 54.956 0.806 RESID 75 (H): CB 32.755 32.755 33.928 -1.173 RESID 75 (H): H 8.902 8.902 8.422 0.480 RESID 76 (Q): N 125.324 125.324 123.030 2.294 RESID 76 (Q): HA 4.296 4.296 4.317 -0.021 RESID 76 (Q): C 175.056 175.056 174.828 0.228 RESID 76 (Q): CA 55.189 55.189 55.642 -0.453 RESID 76 (Q): CB 29.551 29.551 29.691 -0.140 RESID 76 (Q): H 8.292 8.292 8.625 -0.333 RESID 77 (C): N 123.013 123.013 123.476 -0.463 RESID 77 (C): HA 4.296 4.296 4.732 -0.436 RESID 77 (C): C 174.719 174.719 174.458 0.261 RESID 77 (C): CA 58.738 58.738 58.044 0.694 RESID 77 (C): CB 27.948 27.948 28.335 -0.387 RESID 77 (C): H 8.420 8.420 7.967 0.453 RESID 78 (Q): N 123.960 123.960 126.520 -2.560 RESID 78 (Q): HA 4.100 4.100 3.902 0.198 RESID 78 (Q): C 176.910 176.910 175.290 1.620 RESID 78 (Q): CA 57.021 57.021 57.236 -0.215 RESID 78 (Q): CB 28.635 28.635 26.159 2.476 RESID 78 (Q): H 8.658 8.658 9.407 -0.749 RESID 79 (G): N 111.173 111.173 104.479 6.694 RESID 79 (G): C 174.315 174.315 174.762 -0.447 RESID 79 (G): CA 45.460 45.460 45.001 0.459 RESID 79 (G): H 8.636 8.636 9.028 -0.392 RESID 80 (T): N 111.761 111.761 119.320 -7.559 RESID 80 (T): HA 4.483 4.483 4.343 0.140 RESID 80 (T): C 174.483 174.483 175.235 -0.752 RESID 80 (T): CA 60.912 60.912 62.245 -1.333 RESID 80 (T): CB 70.413 70.413 69.095 1.318 RESID 80 (T): H 7.730 7.730 7.946 -0.216 RESID 81 (S): N 116.277 116.277 124.373 -8.096 RESID 81 (S): HA 3.810 3.810 4.357 -0.547 RESID 81 (S): C 174.517 174.517 174.480 0.037 RESID 81 (S): CA 58.738 58.738 58.910 -0.172 RESID 81 (S): CB 63.545 63.545 61.867 1.677 RESID 81 (S): H 8.312 8.312 8.956 -0.644 RESID 82 (E): N 121.911 121.911 121.758 0.153 RESID 82 (E): HA 4.249 4.249 4.333 -0.084 RESID 82 (E): C 176.202 176.202 176.024 0.178 RESID 82 (E): CA 56.449 56.449 56.342 0.108 RESID 82 (E): CB 30.695 30.695 30.116 0.579 RESID 82 (E): H 8.058 8.058 8.096 -0.038 RESID 83 (S): N 117.340 117.340 115.241 2.099 RESID 83 (S): HA 4.292 4.292 4.134 0.158 RESID 83 (S): C 174.146 174.146 173.483 0.663 RESID 83 (S): CA 58.165 58.165 58.489 -0.323 RESID 83 (S): CB 64.461 64.461 62.186 2.275 RESID 83 (S): H 8.355 8.355 8.114 0.241 RESID 84 (S): N 117.340 117.340 117.264 0.076 RESID 84 (S): HA 4.734 4.734 4.270 0.464 RESID 84 (S): C 173.236 173.236 174.460 -1.224 RESID 84 (S): CA 57.708 57.708 59.459 -1.751 RESID 84 (S): CB 64.919 64.919 63.391 1.528 RESID 84 (S): H 8.435 8.435 8.323 0.112 RESID 85 (K): N 123.283 123.283 127.741 -4.458 RESID 85 (K): HA 4.455 4.455 4.670 -0.215 RESID 85 (K): C 176.236 176.236 176.019 0.217 RESID 85 (K): CA 56.677 56.677 56.051 0.625 RESID 85 (K): CB 32.755 32.755 33.304 -0.549 RESID 85 (K): H 8.274 8.274 8.499 -0.225 RESID 86 (K): N 125.176 125.176 127.707 -2.531 RESID 86 (K): HA 4.305 4.305 4.623 -0.318 RESID 86 (K): C 174.753 174.753 175.018 -0.265 RESID 86 (K): CA 54.388 54.388 54.662 -0.274 RESID 86 (K): CB 34.358 34.358 35.771 -1.413 RESID 86 (K): H 8.590 8.590 8.933 -0.343 RESID 87 (Q): N 118.903 118.903 124.978 -6.075 RESID 87 (Q): HA 5.169 5.169 4.977 0.192 RESID 87 (Q): C 175.562 175.562 175.688 -0.126 RESID 87 (Q): CA 54.617 54.617 55.684 -1.067 RESID 87 (Q): CB 30.695 30.695 29.992 0.703 RESID 87 (Q): H 7.946 7.946 8.688 -0.742 RESID 88 (K): N 124.114 124.114 125.065 -0.951 RESID 88 (K): HA 4.638 4.638 4.560 0.078 RESID 88 (K): C 174.449 174.449 174.655 -0.206 RESID 88 (K): CA 55.418 55.418 55.001 0.417 RESID 88 (K): CB 36.876 36.876 34.817 2.059 RESID 88 (K): H 9.258 9.258 8.021 1.237 RESID 89 (L): N 123.968 123.968 124.936 -0.968 RESID 89 (L): HA 5.120 5.120 5.110 0.010 RESID 89 (L): C 176.843 176.843 176.117 0.726 RESID 89 (L): CA 54.617 54.617 54.145 0.472 RESID 89 (L): CB 43.972 43.972 42.303 1.669 RESID 89 (L): H 8.318 8.318 8.653 -0.335 RESID 90 (F): N 118.366 118.366 120.233 -1.867 RESID 90 (F): HA 5.447 5.447 5.619 -0.172 RESID 90 (F): C 171.786 171.786 173.971 -2.185 RESID 90 (F): CA 55.189 55.189 54.735 0.454 RESID 90 (F): CB 43.286 43.286 41.759 1.527 RESID 90 (F): H 8.465 8.465 7.692 0.773 RESID 91 (L): N 121.719 121.719 123.606 -1.887 RESID 91 (L): HA 5.505 5.505 5.501 0.004 RESID 91 (L): C 174.449 174.449 176.093 -1.644 RESID 91 (L): CA 52.900 52.900 53.293 -0.393 RESID 91 (L): CB 47.177 47.177 46.078 1.099 RESID 91 (L): H 8.437 8.437 9.260 -0.823 RESID 92 (M): N 126.389 126.389 123.010 3.379 RESID 92 (M): HA 6.176 6.176 5.974 0.202 RESID 92 (M): C 176.169 176.169 175.263 0.906 RESID 92 (M): CA 53.015 53.015 53.544 -0.529 RESID 92 (M): CB 39.623 39.623 35.131 4.492 RESID 92 (M): H 10.273 10.273 8.473 1.800 RESID 93 (S): N 120.841 120.841 119.674 1.167 RESID 93 (S): HA 4.885 4.885 5.127 -0.242 RESID 93 (S): C 172.225 172.225 173.877 -1.652 RESID 93 (S): CA 56.563 56.563 58.743 -2.180 RESID 93 (S): CB 63.545 63.545 64.192 -0.647 RESID 93 (S): H 9.038 9.038 9.160 -0.122 RESID 94 (W): N 129.918 129.918 130.370 -0.452 RESID 94 (W): HA 5.147 5.147 5.130 0.017 RESID 94 (W): C 173.270 173.270 174.644 -1.374 RESID 94 (W): CA 54.961 54.961 56.624 -1.663 RESID 94 (W): CB 30.695 30.695 29.951 0.744 RESID 94 (W): H 9.001 9.001 8.973 0.028 RESID 95 (C): N 122.538 122.538 124.087 -1.549 RESID 95 (C): HA 4.821 4.821 4.999 -0.178 RESID 95 (C): CA 53.813 53.813 55.675 -1.863 RESID 95 (C): H 7.319 7.319 8.570 -1.251 RESID 96 (P): HA 3.819 3.819 4.400 -0.581 RESID 96 (P): C 177.888 177.888 177.325 0.563 RESID 96 (P): CA 61.828 61.828 63.163 -1.335 RESID 96 (P): CB 31.840 31.840 31.923 -0.083 RESID 97 (D): N 118.960 118.960 123.596 -4.636 RESID 97 (D): HA 4.058 4.058 4.362 -0.304 RESID 97 (D): C 176.809 176.809 176.348 0.461 RESID 97 (D): CA 56.906 56.906 56.441 0.465 RESID 97 (D): CB 40.882 40.882 40.789 0.093 RESID 97 (D): H 8.040 8.040 8.675 -0.635 RESID 98 (T): N 104.267 104.267 111.808 -7.541 RESID 98 (T): HA 3.856 3.856 4.309 -0.453 RESID 98 (T): C 174.921 174.921 174.313 0.608 RESID 98 (T): CA 61.599 61.599 61.516 0.083 RESID 98 (T): CB 68.925 68.925 68.803 0.122 RESID 98 (T): H 6.917 6.917 7.905 -0.988 RESID 99 (A): N 125.807 125.807 123.404 2.403 RESID 99 (A): HA 4.016 4.016 4.444 -0.428 RESID 99 (A): C 177.045 177.045 176.343 0.702 RESID 99 (A): CA 52.099 52.099 50.982 1.117 RESID 99 (A): CB 19.020 19.020 20.133 -1.113 RESID 99 (A): H 7.496 7.496 7.175 0.321 RESID 100 (K): N 119.465 119.465 121.289 -1.824 RESID 100 (K): HA 4.085 4.085 4.169 -0.084 RESID 100 (K): C 178.832 178.832 177.938 0.894 RESID 100 (K): CA 56.334 56.334 56.489 -0.155 RESID 100 (K): CB 32.527 32.527 32.937 -0.410 RESID 100 (K): H 8.271 8.271 8.567 -0.296 RESID 101 (V): N 123.351 123.351 125.693 -2.342 RESID 101 (V): HA 3.397 3.397 3.700 -0.303 RESID 101 (V): C 177.584 177.584 177.708 -0.124 RESID 101 (V): CA 66.979 66.979 65.649 1.330 RESID 101 (V): CB 31.496 31.496 31.529 -0.033 RESID 101 (V): H 8.518 8.518 8.617 -0.099 RESID 102 (K): N 118.249 118.249 119.421 -1.172 RESID 102 (K): HA 3.931 3.931 4.087 -0.156 RESID 102 (K): C 179.540 179.540 178.997 0.543 RESID 102 (K): CA 59.882 59.882 58.930 0.952 RESID 102 (K): CB 32.298 32.298 31.519 0.779 RESID 102 (K): H 8.558 8.558 8.447 0.111 RESID 103 (K): N 118.668 118.668 119.386 -0.718 RESID 103 (K): HA 4.118 4.118 4.173 -0.055 RESID 103 (K): C 177.921 177.921 179.163 -1.242 RESID 103 (K): CA 58.394 58.394 58.978 -0.584 RESID 103 (K): CB 31.840 31.840 32.595 -0.755 RESID 103 (K): H 6.854 6.854 7.924 -1.070 RESID 104 (K): N 119.199 119.199 119.406 -0.207 RESID 104 (K): HA 3.894 3.894 4.163 -0.269 RESID 104 (K): C 180.011 180.011 178.723 1.288 RESID 104 (K): CA 60.684 60.684 58.499 2.185 RESID 104 (K): CB 31.725 31.725 31.795 -0.070 RESID 104 (K): H 8.048 8.048 7.902 0.146 RESID 105 (M): N 118.021 118.021 118.983 -0.962 RESID 105 (M): HA 4.121 4.121 4.470 -0.349 RESID 105 (M): C 178.899 178.899 177.494 1.405 RESID 105 (M): CA 58.509 58.509 56.258 2.251 RESID 105 (M): CB 32.069 32.069 32.668 -0.599 RESID 105 (M): H 8.546 8.546 7.809 0.737 RESID 106 (L): N 122.895 122.895 119.902 2.993 RESID 106 (L): HA 4.036 4.036 4.001 0.035 RESID 106 (L): C 179.910 179.910 178.902 1.008 RESID 106 (L): CA 58.165 58.165 57.288 0.878 RESID 106 (L): CB 41.912 41.912 40.865 1.047 RESID 106 (L): H 7.674 7.674 7.619 0.055 RESID 107 (Y): N 119.036 119.036 119.650 -0.614 RESID 107 (Y): HA 4.034 4.034 4.568 -0.534 RESID 107 (Y): C 181.360 181.360 177.322 4.038 RESID 107 (Y): CA 60.912 60.912 60.140 0.772 RESID 107 (Y): CB 37.677 37.677 38.041 -0.364 RESID 107 (Y): H 8.669 8.669 8.068 0.601 RESID 108 (S): N 118.372 118.372 113.958 4.414 RESID 108 (S): HA 4.324 4.324 3.412 0.912 RESID 108 (S): C 178.023 178.023 176.085 1.938 RESID 108 (S): CA 62.286 62.286 62.063 0.223 RESID 108 (S): CB 63.545 63.545 62.686 0.859 RESID 108 (S): H 8.973 8.973 7.683 1.290 RESID 109 (S): N 116.727 116.727 116.232 0.495 RESID 109 (S): HA 4.292 4.292 4.341 -0.049 RESID 109 (S): C 176.405 176.405 176.321 0.084 RESID 109 (S): CA 61.370 61.370 60.761 0.609 RESID 109 (S): CB 63.202 63.202 63.450 -0.248 RESID 109 (S): H 8.353 8.353 7.594 0.759 RESID 110 (S): N 115.229 115.229 118.094 -2.865 RESID 110 (S): HA 4.549 4.549 4.106 0.443 RESID 110 (S): C 172.899 172.899 175.937 -3.038 RESID 110 (S): CA 59.424 59.424 61.001 -1.577 RESID 110 (S): CB 62.973 62.973 62.772 0.202 RESID 110 (S): H 7.236 7.236 7.473 -0.237 RESID 111 (F): N 120.978 120.978 123.272 -2.294 RESID 111 (F): HA 4.015 4.015 3.731 0.284 RESID 111 (F): C 177.483 177.483 176.829 0.654 RESID 111 (F): CA 57.708 57.708 61.955 -4.247 RESID 111 (F): CB 38.364 38.364 38.689 -0.325 RESID 111 (F): H 7.069 7.069 8.233 -1.164 RESID 112 (D): N 116.485 116.485 118.264 -1.779 RESID 112 (D): HA 3.753 3.753 4.107 -0.354 RESID 112 (D): C 177.281 177.281 177.594 -0.313 RESID 112 (D): CA 57.479 57.479 55.912 1.567 RESID 112 (D): CB 40.424 40.424 40.791 -0.367 RESID 112 (D): H 8.305 8.305 7.899 0.406 RESID 113 (A): N 121.059 121.059 122.188 -1.129 RESID 113 (A): HA 3.753 3.753 3.924 -0.171 RESID 113 (A): C 180.416 180.416 179.325 1.091 RESID 113 (A): CA 54.846 54.846 54.873 -0.027 RESID 113 (A): CB 17.075 17.075 18.675 -1.600 RESID 113 (A): H 7.393 7.393 7.225 0.168 RESID 114 (L): N 118.535 118.535 114.896 3.639 RESID 114 (L): HA 3.632 3.632 3.954 -0.322 RESID 114 (L): C 178.191 178.191 178.021 0.170 RESID 114 (L): CA 56.906 56.906 57.087 -0.182 RESID 114 (L): CB 41.340 41.340 40.515 0.825 RESID 114 (L): H 6.647 6.647 7.658 -1.011 RESID 115 (K): N 117.340 117.340 117.933 -0.593 RESID 115 (K): HA 3.229 3.229 3.766 -0.537 RESID 115 (K): C 179.877 179.877 177.945 1.932 RESID 115 (K): CA 59.424 59.424 59.080 0.344 RESID 115 (K): CB 31.954 31.954 31.577 0.377 RESID 115 (K): H 7.730 7.730 7.422 0.308 RESID 116 (K): N 116.144 116.144 117.777 -1.633 RESID 116 (K): HA 3.700 3.700 4.016 -0.316 RESID 116 (K): C 177.652 177.652 178.258 -0.606 RESID 116 (K): CA 58.394 58.394 58.544 -0.150 RESID 116 (K): CB 32.527 32.527 32.189 0.338 RESID 116 (K): H 7.714 7.714 7.211 0.503 RESID 117 (S): N 111.789 111.789 114.736 -2.947 RESID 117 (S): HA 4.179 4.179 4.218 -0.039 RESID 117 (S): C 174.483 174.483 175.829 -1.346 RESID 117 (S): CA 60.912 60.912 60.663 0.249 RESID 117 (S): CB 64.232 64.232 64.167 0.065 RESID 117 (S): H 6.957 6.957 7.460 -0.502 RESID 118 (L): N 122.293 122.293 120.031 2.262 RESID 118 (L): HA 3.922 3.922 3.593 0.329 RESID 118 (L): C 175.730 175.730 175.047 0.683 RESID 118 (L): CA 52.214 52.214 53.505 -1.291 RESID 118 (L): CB 37.448 37.448 39.466 -2.018 RESID 118 (L): H 6.997 6.997 7.957 -0.960 RESID 119 (V): N 121.059 121.059 121.442 -0.383 RESID 119 (V): HA 3.627 3.627 3.999 -0.372 RESID 119 (V): C 178.697 178.697 176.908 1.789 RESID 119 (V): CA 64.919 64.919 63.331 1.589 RESID 119 (V): CB 31.382 31.382 33.133 -1.752 RESID 119 (V): H 7.347 7.347 7.462 -0.115 RESID 120 (G): N 117.377 117.377 116.192 1.185 RESID 120 (G): C 174.517 174.517 174.124 0.393 RESID 120 (G): CA 44.888 44.888 44.742 0.145 RESID 120 (G): H 9.077 9.077 8.736 0.341 RESID 121 (V): N 122.254 122.254 122.627 -0.373 RESID 121 (V): HA 3.762 3.762 3.923 -0.161 RESID 121 (V): C 175.966 175.966 176.635 -0.669 RESID 121 (V): CA 64.117 64.117 63.692 0.425 RESID 121 (V): CB 31.611 31.611 30.038 1.573 RESID 121 (V): H 7.316 7.316 7.589 -0.273 RESID 122 (Q): N 123.484 123.484 127.107 -3.623 RESID 122 (Q): HA 4.253 4.253 4.351 -0.098 RESID 122 (Q): C 174.854 174.854 176.047 -1.193 RESID 122 (Q): CA 56.105 56.105 57.565 -1.460 RESID 122 (Q): CB 31.039 31.039 29.907 1.132 RESID 122 (Q): H 8.678 8.678 8.776 -0.098 RESID 123 (K): N 117.871 117.871 118.426 -0.555 RESID 123 (K): HA 4.310 4.310 4.541 -0.231 RESID 123 (K): C 173.000 173.000 174.165 -1.165 RESID 123 (K): CA 53.358 53.358 55.605 -2.247 RESID 123 (K): CB 34.816 34.816 35.873 -1.057 RESID 123 (K): H 6.726 6.726 7.708 -0.982 RESID 124 (Y): N 123.352 123.352 120.970 2.382 RESID 124 (Y): HA 5.899 5.899 5.729 0.170 RESID 124 (Y): C 175.663 175.663 174.208 1.455 RESID 124 (Y): CA 54.846 54.846 55.731 -0.885 RESID 124 (Y): CB 40.424 40.424 41.173 -0.749 RESID 124 (Y): H 8.441 8.441 7.964 0.477 RESID 125 (I): N 122.835 122.835 122.935 -0.100 RESID 125 (I): HA 4.402 4.402 4.722 -0.320 RESID 125 (I): C 174.348 174.348 174.225 0.123 RESID 125 (I): CA 59.882 59.882 60.086 -0.204 RESID 125 (I): CB 42.256 42.256 42.473 -0.217 RESID 125 (I): H 9.123 9.123 8.956 0.167 RESID 126 (Q): N 126.869 126.869 128.624 -1.755 RESID 126 (Q): HA 4.877 4.877 4.681 0.196 RESID 126 (Q): C 174.146 174.146 174.304 -0.158 RESID 126 (Q): CA 55.075 55.075 55.514 -0.439 RESID 126 (Q): CB 29.551 29.551 29.906 -0.355 RESID 126 (Q): H 8.916 8.916 8.737 0.179 RESID 127 (A): N 127.414 127.414 129.691 -2.277 RESID 127 (A): HA 4.963 4.963 4.735 0.228 RESID 127 (A): C 176.539 176.539 176.953 -0.414 RESID 127 (A): CA 50.954 50.954 50.992 -0.038 RESID 127 (A): CB 21.882 21.882 20.621 1.261 RESID 127 (A): H 8.829 8.829 9.084 -0.255 RESID 128 (T): N 112.753 112.753 115.442 -2.689 RESID 128 (T): HA 3.994 3.994 4.355 -0.361 RESID 128 (T): C 172.933 172.933 173.910 -0.977 RESID 128 (T): CA 60.912 60.912 62.431 -1.519 RESID 128 (T): CB 70.527 70.527 69.179 1.348 RESID 128 (T): H 9.350 9.350 8.728 0.622 RESID 129 (D): N 118.551 118.551 116.524 2.027 RESID 129 (D): HA 4.578 4.578 3.990 0.588 RESID 129 (D): C 176.573 176.573 175.528 1.045 RESID 129 (D): CA 53.015 53.015 52.945 0.070 RESID 129 (D): CB 43.744 43.744 41.572 2.172 RESID 129 (D): H 7.602 7.602 7.411 0.191 RESID 130 (L): N 122.387 122.387 119.765 2.622 RESID 130 (L): HA 3.977 3.977 4.569 -0.592 RESID 130 (L): C 179.202 179.202 177.771 1.431 RESID 130 (L): CA 58.051 58.051 56.971 1.080 RESID 130 (L): CB 41.569 41.569 42.177 -0.608 RESID 130 (L): H 8.910 8.910 8.354 0.556 RESID 131 (S): N 116.410 116.410 112.819 3.591 RESID 131 (S): HA 3.856 3.856 4.275 -0.419 RESID 131 (S): C 177.180 177.180 176.932 0.248 RESID 131 (S): CA 62.515 62.515 61.544 0.971 RESID 131 (S): CB 68.352 68.352 63.127 5.224 RESID 131 (S): H 8.645 8.645 8.608 0.037 RESID 132 (E): N 120.840 120.840 119.677 1.163 RESID 132 (E): HA 4.070 4.070 4.359 -0.289 RESID 132 (E): C 175.427 175.427 176.715 -1.288 RESID 132 (E): CA 57.021 57.021 56.730 0.291 RESID 132 (E): CB 31.039 31.039 29.653 1.386 RESID 132 (E): H 7.749 7.749 7.790 -0.041 RESID 133 (A): N 117.182 117.182 120.469 -3.287 RESID 133 (A): HA 4.351 4.351 4.712 -0.360 RESID 133 (A): C 175.730 175.730 177.102 -1.372 RESID 133 (A): CA 50.382 50.382 51.500 -1.118 RESID 133 (A): CB 20.279 20.279 19.629 0.650 RESID 133 (A): H 7.347 7.347 7.382 -0.035 RESID 134 (S): N 115.197 115.197 115.251 -0.054 RESID 134 (S): HA 4.185 4.185 4.445 -0.260 RESID 134 (S): C 173.067 173.067 176.106 -3.039 RESID 134 (S): CA 58.509 58.509 57.073 1.436 RESID 134 (S): CB 64.690 64.690 64.111 0.579 RESID 134 (S): H 7.061 7.061 7.464 -0.403 RESID 135 (R): N 122.190 122.190 126.320 -4.130 RESID 135 (R): HA 4.185 4.185 4.032 0.153 RESID 135 (R): C 177.888 177.888 177.992 -0.104 RESID 135 (R): CA 60.111 60.111 58.791 1.320 RESID 135 (R): CB 29.551 29.551 29.873 -0.323 RESID 135 (R): H 8.961 8.961 8.979 -0.018 RESID 136 (E): N 115.480 115.480 120.480 -5.000 RESID 136 (E): HA 3.795 3.795 3.997 -0.202 RESID 136 (E): C 178.865 178.865 177.962 0.903 RESID 136 (E): CA 59.997 59.997 59.079 0.918 RESID 136 (E): CB 28.749 28.749 29.533 -0.784 RESID 136 (E): H 8.588 8.588 7.711 0.877 RESID 137 (A): N 123.947 123.947 122.065 1.882 RESID 137 (A): HA 3.922 3.922 4.160 -0.238 RESID 137 (A): C 181.191 181.191 179.935 1.256 RESID 137 (A): CA 54.846 54.846 54.747 0.099 RESID 137 (A): CB 18.334 18.334 18.074 0.260 RESID 137 (A): H 7.578 7.578 7.427 0.151 RESID 138 (V): N 119.326 119.326 117.614 1.712 RESID 138 (V): HA 3.905 3.905 3.586 0.319 RESID 138 (V): C 177.584 177.584 177.861 -0.277 RESID 138 (V): CA 66.635 66.635 66.538 0.097 RESID 138 (V): CB 31.039 31.039 30.894 0.145 RESID 138 (V): H 8.108 8.108 8.323 -0.215 RESID 139 (E): N 119.418 119.418 120.120 -0.702 RESID 139 (E): HA 4.071 4.071 4.018 0.053 RESID 139 (E): C 178.157 178.157 178.292 -0.135 RESID 139 (E): CA 60.569 60.569 59.679 0.890 RESID 139 (E): CB 29.093 29.093 29.242 -0.149 RESID 139 (E): H 8.248 8.248 7.622 0.626 RESID 140 (E): N 116.410 116.410 117.528 -1.118 RESID 140 (E): HA 3.731 3.731 4.006 -0.275 RESID 140 (E): C 179.202 179.202 179.155 0.047 RESID 140 (E): CA 59.424 59.424 58.829 0.595 RESID 140 (E): CB 29.093 29.093 29.372 -0.279 RESID 140 (E): H 7.305 7.305 7.842 -0.537 RESID 141 (K): N 118.210 118.210 118.267 -0.057 RESID 141 (K): HA 3.930 3.930 4.101 -0.171 RESID 141 (K): C 179.607 179.607 178.236 1.371 RESID 141 (K): CA 58.394 58.394 58.122 0.272 RESID 141 (K): CB 32.183 32.183 32.260 -0.077 RESID 141 (K): H 7.292 7.292 7.637 -0.345 RESID 142 (L): N 119.472 119.472 116.761 2.711 RESID 142 (L): HA 3.680 3.680 4.069 -0.389 RESID 142 (L): C 178.663 178.663 178.147 0.516 RESID 142 (L): CA 57.364 57.364 56.213 1.151 RESID 142 (L): CB 40.424 40.424 41.599 -1.175 RESID 142 (L): H 8.112 8.112 7.619 0.493 RESID 143 (R): N 117.384 117.384 118.313 -0.929 RESID 143 (R): HA 3.960 3.960 4.569 -0.609 RESID 143 (R): C 177.989 177.989 178.365 -0.376 RESID 143 (R): CA 58.051 58.051 57.956 0.095 RESID 143 (R): CB 30.695 30.695 29.462 1.233 RESID 143 (R): H 7.832 7.832 8.747 -0.915 RESID 144 (A): N 121.192 121.192 121.416 -0.224 RESID 144 (A): HA 4.081 4.081 4.224 -0.143 RESID 144 (A): C 178.697 178.697 177.567 1.130 RESID 144 (A): CA 53.930 53.930 53.806 0.124 RESID 144 (A): CB 18.791 18.791 18.206 0.585 RESID 144 (A): H 7.284 7.284 7.640 -0.356 RESID 145 (T): N 109.503 109.503 111.162 -1.659 RESID 145 (T): HA 4.270 4.270 4.449 -0.179 RESID 145 (T): C 174.787 174.787 173.974 0.813 RESID 145 (T): CA 61.828 61.828 61.641 0.187 RESID 145 (T): CB 68.925 68.925 69.065 -0.140 RESID 145 (T): H 7.690 7.690 7.455 0.235 RESID 146 (D): N 122.786 122.786 123.064 -0.278 RESID 146 (D): HA 4.544 4.544 4.856 -0.312 RESID 146 (D): C 176.000 176.000 175.298 0.702 RESID 146 (D): CA 54.732 54.732 53.881 0.851 RESID 146 (D): CB 41.111 41.111 41.903 -0.792 RESID 146 (D): H 7.873 7.873 7.883 -0.010 RESID 147 (R): N 120.926 120.926 121.144 -0.218 RESID 147 (R): HA 4.270 4.270 4.588 -0.318 RESID 147 (R): C 175.427 175.427 175.553 -0.126 RESID 147 (R): CA 56.105 56.105 55.805 0.300 RESID 147 (R): CB 30.695 30.695 31.641 -0.946 RESID 147 (R): H 8.048 8.048 8.518 -0.470 N HA C CA CB H RESID 3 (S): -1.619 -0.084 0.998 -1.035 2.128 -0.399 RESID 4 (G): -0.372 ----- 1.194 -0.583 ----- 0.422 RESID 5 (V): -1.682 -0.186 0.863 1.507 -1.939 -0.231 RESID 6 (T): -6.953 -0.027 0.187 -1.947 1.414 -0.770 RESID 7 (V): -3.731 -0.240 0.658 1.328 1.207 0.047 RESID 8 (S): 2.942 -0.252 0.764 0.567 -0.921 0.775 RESID 9 (D): 0.782 -0.138 0.919 1.014 -0.479 0.035 RESID 10 (V): -1.004 0.345 2.002 -1.480 0.300 -0.046 RESID 11 (C): 4.264 -0.445 -0.462 1.607 0.166 0.061 RESID 12 (K): -3.011 -0.254 0.365 0.100 -0.513 -0.642 RESID 13 (T): -0.689 -0.096 0.624 -0.721 -0.747 -0.126 RESID 14 (T): -0.526 0.296 0.800 0.550 -6.027 0.626 RESID 15 (Y): -1.725 0.127 0.130 -0.465 0.109 -0.349 RESID 16 (E): 2.069 -0.279 -0.351 0.533 -0.339 0.118 RESID 17 (E): -1.771 0.031 0.399 0.303 -0.297 0.334 RESID 18 (I): -1.686 -0.303 0.343 2.091 0.352 0.109 RESID 19 (K): 3.732 -0.479 -0.265 1.033 1.369 0.922 RESID 20 (K): -3.493 -0.090 0.216 -0.035 -0.563 1.298 RESID 21 (D): -3.462 -0.111 -0.125 1.122 0.671 -1.710 RESID 22 (K): 0.841 -0.160 0.350 -0.301 -1.426 -0.834 RESID 23 (K): -3.102 -0.540 -2.799 0.940 1.667 -0.560 RESID 24 (H): -8.750 -1.086 0.394 -4.310 4.896 -2.171 RESID 25 (R): -0.127 0.034 -2.096 -3.693 -0.593 0.421 RESID 26 (Y): -9.183 0.240 -0.857 -0.683 0.416 -0.760 RESID 27 (V): -8.849 0.835 0.201 -0.861 2.099 1.292 RESID 28 (I): -1.126 0.689 0.822 -1.373 -0.188 0.333 RESID 29 (F): -0.529 0.615 -1.245 -0.242 0.947 0.479 RESID 30 (Y): -1.975 0.518 3.172 -2.120 -1.614 0.436 RESID 31 (I): -5.738 -0.352 -0.500 1.202 -1.126 0.393 RESID 32 (R): 1.379 -0.103 0.772 -2.524 0.518 0.029 RESID 33 (D): 4.640 -0.004 -2.012 -0.600 -0.270 0.273 RESID 34 (E): -3.465 0.574 -0.379 0.619 -0.428 0.489 RESID 35 (K): 2.706 0.028 1.151 0.757 1.498 -0.287 RESID 36 (Q): 1.865 0.254 0.033 0.639 0.531 -0.684 RESID 37 (I): 8.340 0.074 -1.799 0.218 -0.675 0.384 RESID 38 (D): 3.220 0.093 0.983 -1.843 0.652 0.991 RESID 39 (V): -0.090 -0.733 -0.234 2.108 0.279 0.032 RESID 40 (E): 1.838 -0.268 -0.850 0.492 1.521 0.999 RESID 41 (T): -5.026 -0.169 -0.723 -0.440 1.141 -0.254 RESID 42 (V): 2.822 -0.339 -0.451 1.050 0.336 -0.255 RESID 43 (A): -1.088 -0.384 2.158 -0.526 -1.013 -1.640 RESID 44 (D): 3.912 -0.704 -2.142 1.907 -2.014 -0.109 RESID 45 (R): -2.713 -0.539 -1.579 -1.622 0.116 -0.748 RESID 46 (N): -4.609 0.155 -0.187 -2.136 -1.119 -0.442 RESID 47 (A): 1.744 -0.207 0.589 1.717 0.807 0.065 RESID 48 (E): -3.720 0.823 1.937 0.224 1.852 0.435 RESID 49 (Y): 2.655 -0.539 -0.677 0.851 0.770 0.703 RESID 50 (D): -4.418 -0.222 0.172 -0.853 -0.073 -0.321 RESID 51 (Q): 1.004 -0.071 -1.353 0.438 0.333 -0.025 RESID 52 (F): 2.507 -1.026 -2.244 0.099 0.572 -0.352 RESID 53 (L): -3.993 -0.730 1.745 -1.714 -0.240 -0.839 RESID 54 (E): 0.021 -0.186 0.820 -0.155 -0.067 -1.059 RESID 55 (D): 0.506 -0.046 0.695 0.119 -0.628 0.203 RESID 56 (I): 2.324 -0.048 -3.998 0.018 -1.041 0.444 RESID 57 (Q): -5.103 0.279 1.734 -1.909 3.651 -1.470 RESID 58 (K): 6.445 -0.297 -0.973 1.704 -0.312 -0.775 RESID 59 (C): -2.089 -0.174 0.157 -1.167 -2.293 0.240 RESID 60 (G): 2.543 ----- ----- -2.873 ----- -0.029 RESID 61 (P): ----- -0.696 0.176 0.209 -0.891 ----- RESID 62 (G): 1.050 ----- -0.060 1.061 ----- 0.050 RESID 63 (E): -0.015 -0.426 -1.499 0.501 0.289 -0.726 RESID 64 (C): -5.525 -1.237 -0.747 -1.159 0.159 -1.945 RESID 65 (R): -4.619 -0.316 0.086 -1.396 5.146 -0.422 RESID 66 (Y): -5.554 0.821 -0.137 -0.921 0.082 -0.898 RESID 67 (G): 0.590 ----- -1.747 0.039 ----- 1.268 RESID 68 (L): 1.441 0.338 -0.750 -0.316 1.906 1.160 RESID 69 (F): -0.725 -0.936 -1.018 1.450 0.802 -0.418 RESID 70 (D): -2.291 -0.260 -1.996 0.744 -2.214 -1.359 RESID 71 (F): 7.198 -0.380 0.460 3.083 0.714 1.417 RESID 72 (E): 4.375 0.560 0.247 -0.870 3.062 -0.705 RESID 73 (Y): -6.602 -0.288 -1.038 -0.758 -3.004 -0.234 RESID 74 (M): -4.382 -0.365 1.707 -0.533 -2.174 0.476 RESID 75 (H): 2.368 -0.109 -0.513 0.806 -1.173 0.480 RESID 76 (Q): 2.294 -0.021 0.228 -0.453 -0.140 -0.333 RESID 77 (C): -0.463 -0.436 0.261 0.694 -0.387 0.453 RESID 78 (Q): -2.560 0.198 1.620 -0.215 2.476 -0.749 RESID 79 (G): 6.694 ----- -0.447 0.459 ----- -0.392 RESID 80 (T): -7.559 0.140 -0.752 -1.333 1.318 -0.216 RESID 81 (S): -8.096 -0.547 0.037 -0.172 1.677 -0.644 RESID 82 (E): 0.153 -0.084 0.178 0.108 0.579 -0.038 RESID 83 (S): 2.099 0.158 0.663 -0.323 2.275 0.241 RESID 84 (S): 0.076 0.464 -1.224 -1.751 1.528 0.112 RESID 85 (K): -4.458 -0.215 0.217 0.625 -0.549 -0.225 RESID 86 (K): -2.531 -0.318 -0.265 -0.274 -1.413 -0.343 RESID 87 (Q): -6.075 0.192 -0.126 -1.067 0.703 -0.742 RESID 88 (K): -0.951 0.078 -0.206 0.417 2.059 1.237 RESID 89 (L): -0.968 0.010 0.726 0.472 1.669 -0.335 RESID 90 (F): -1.867 -0.172 -2.185 0.454 1.527 0.773 RESID 91 (L): -1.887 0.004 -1.644 -0.393 1.099 -0.823 RESID 92 (M): 3.379 0.202 0.906 -0.529 4.492 1.800 RESID 93 (S): 1.167 -0.242 -1.652 -2.180 -0.647 -0.122 RESID 94 (W): -0.452 0.017 -1.374 -1.663 0.744 0.028 RESID 95 (C): -1.549 -0.178 ----- -1.863 ----- -1.251 RESID 96 (P): ----- -0.581 0.563 -1.335 -0.083 ----- RESID 97 (D): -4.636 -0.304 0.461 0.465 0.093 -0.635 RESID 98 (T): -7.541 -0.453 0.608 0.083 0.122 -0.988 RESID 99 (A): 2.403 -0.428 0.702 1.117 -1.113 0.321 RESID 100 (K): -1.824 -0.084 0.894 -0.155 -0.410 -0.296 RESID 101 (V): -2.342 -0.303 -0.124 1.330 -0.033 -0.099 RESID 102 (K): -1.172 -0.156 0.543 0.952 0.779 0.111 RESID 103 (K): -0.718 -0.055 -1.242 -0.584 -0.755 -1.070 RESID 104 (K): -0.207 -0.269 1.288 2.185 -0.070 0.146 RESID 105 (M): -0.962 -0.349 1.405 2.251 -0.599 0.737 RESID 106 (L): 2.993 0.035 1.008 0.878 1.047 0.055 RESID 107 (Y): -0.614 -0.534 4.038 0.772 -0.364 0.601 RESID 108 (S): 4.414 0.912 1.938 0.223 0.859 1.290 RESID 109 (S): 0.495 -0.049 0.084 0.609 -0.248 0.759 RESID 110 (S): -2.865 0.443 -3.038 -1.577 0.202 -0.237 RESID 111 (F): -2.294 0.284 0.654 -4.247 -0.325 -1.164 RESID 112 (D): -1.779 -0.354 -0.313 1.567 -0.367 0.406 RESID 113 (A): -1.129 -0.171 1.091 -0.027 -1.600 0.168 RESID 114 (L): 3.639 -0.322 0.170 -0.182 0.825 -1.011 RESID 115 (K): -0.593 -0.537 1.932 0.344 0.377 0.308 RESID 116 (K): -1.633 -0.316 -0.606 -0.150 0.338 0.503 RESID 117 (S): -2.947 -0.039 -1.346 0.249 0.065 -0.502 RESID 118 (L): 2.262 0.329 0.683 -1.291 -2.018 -0.960 RESID 119 (V): -0.383 -0.372 1.789 1.589 -1.752 -0.115 RESID 120 (G): 1.185 ----- 0.393 0.145 ----- 0.341 RESID 121 (V): -0.373 -0.161 -0.669 0.425 1.573 -0.273 RESID 122 (Q): -3.623 -0.098 -1.193 -1.460 1.132 -0.098 RESID 123 (K): -0.555 -0.231 -1.165 -2.247 -1.057 -0.982 RESID 124 (Y): 2.382 0.170 1.455 -0.885 -0.749 0.477 RESID 125 (I): -0.100 -0.320 0.123 -0.204 -0.217 0.167 RESID 126 (Q): -1.755 0.196 -0.158 -0.439 -0.355 0.179 RESID 127 (A): -2.277 0.228 -0.414 -0.038 1.261 -0.255 RESID 128 (T): -2.689 -0.361 -0.977 -1.519 1.348 0.622 RESID 129 (D): 2.027 0.588 1.045 0.070 2.172 0.191 RESID 130 (L): 2.622 -0.592 1.431 1.080 -0.608 0.556 RESID 131 (S): 3.591 -0.419 0.248 0.971 5.224 0.037 RESID 132 (E): 1.163 -0.289 -1.288 0.291 1.386 -0.041 RESID 133 (A): -3.287 -0.360 -1.372 -1.118 0.650 -0.035 RESID 134 (S): -0.054 -0.260 -3.039 1.436 0.579 -0.403 RESID 135 (R): -4.130 0.153 -0.104 1.320 -0.323 -0.018 RESID 136 (E): -5.000 -0.202 0.903 0.918 -0.784 0.877 RESID 137 (A): 1.882 -0.238 1.256 0.099 0.260 0.151 RESID 138 (V): 1.712 0.319 -0.277 0.097 0.145 -0.215 RESID 139 (E): -0.702 0.053 -0.135 0.890 -0.149 0.626 RESID 140 (E): -1.118 -0.275 0.047 0.595 -0.279 -0.537 RESID 141 (K): -0.057 -0.171 1.371 0.272 -0.077 -0.345 RESID 142 (L): 2.711 -0.389 0.516 1.151 -1.175 0.493 RESID 143 (R): -0.929 -0.609 -0.376 0.095 1.233 -0.915 RESID 144 (A): -0.224 -0.143 1.130 0.124 0.585 -0.356 RESID 145 (T): -1.659 -0.179 0.813 0.187 -0.140 0.235 RESID 146 (D): -0.278 -0.312 0.702 0.851 -0.792 -0.010 RESID 147 (R): -0.218 -0.318 -0.126 0.300 -0.946 -0.470 DATA CS_STAT_INFO N RMS: 3.348 ppm Count: 144 Average Difference: 0.741 +/- 3.277 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 152 Average Difference: 0.118 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 144 Average Difference: -0.014 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 146 Average Difference: 0.059 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.503 ppm Count: 139 Average Difference: -0.219 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 144 Average Difference: 0.067 +/- 0.688 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 123.962 2.058 RESID 2 (A): HA 4.207 4.207 4.600 -0.393 RESID 2 (A): C 177.605 177.605 176.857 0.748 RESID 2 (A): CA 52.442 52.442 51.780 0.662 RESID 2 (A): CB 19.135 19.135 19.371 -0.236 RESID 2 (A): H 8.306 8.306 8.568 -0.262 RESID 3 (S): N 115.214 115.214 118.131 -2.917 RESID 3 (S): HA 4.282 4.282 4.244 0.038 RESID 3 (S): C 174.965 174.965 175.504 -0.539 RESID 3 (S): CA 58.165 58.165 59.564 -1.399 RESID 3 (S): CB 64.003 64.003 63.300 0.703 RESID 3 (S): H 8.183 8.183 8.722 -0.539 RESID 4 (G): N 110.858 110.858 110.913 -0.055 RESID 4 (G): C 173.716 173.716 173.475 0.241 RESID 4 (G): CA 45.003 45.003 44.255 0.747 RESID 4 (G): H 8.279 8.279 7.942 0.337 RESID 5 (V): N 119.961 119.961 125.469 -5.508 RESID 5 (V): HA 4.128 4.128 4.182 -0.054 RESID 5 (V): C 176.275 176.275 176.167 0.108 RESID 5 (V): CA 62.172 62.172 61.481 0.691 RESID 5 (V): CB 32.641 32.641 32.447 0.194 RESID 5 (V): H 7.672 7.672 7.663 0.009 RESID 6 (T): N 115.480 115.480 121.497 -6.017 RESID 6 (T): HA 4.487 4.487 4.529 -0.042 RESID 6 (T): C 173.252 173.252 173.175 0.077 RESID 6 (T): CA 59.882 59.882 61.609 -1.727 RESID 6 (T): CB 71.328 71.328 70.146 1.182 RESID 6 (T): H 7.756 7.756 8.169 -0.413 RESID 7 (V): N 120.262 120.262 126.113 -5.851 RESID 7 (V): HA 4.079 4.079 4.079 0.000 RESID 7 (V): C 176.215 176.215 175.658 0.557 RESID 7 (V): CA 62.057 62.057 62.284 -0.227 RESID 7 (V): CB 33.557 33.557 31.857 1.700 RESID 7 (V): H 8.447 8.447 8.517 -0.070 RESID 8 (S): N 124.247 124.247 122.987 1.260 RESID 8 (S): HA 4.271 4.271 4.532 -0.261 RESID 8 (S): C 175.892 175.892 175.049 0.843 RESID 8 (S): CA 58.738 58.738 57.749 0.989 RESID 8 (S): CB 64.003 64.003 64.448 -0.445 RESID 8 (S): H 8.816 8.816 8.233 0.583 RESID 9 (D): N 125.176 125.176 121.948 3.228 RESID 9 (D): HA 4.309 4.309 4.450 -0.141 RESID 9 (D): C 178.492 178.492 178.275 0.217 RESID 9 (D): CA 57.937 57.937 57.453 0.484 RESID 9 (D): CB 40.195 40.195 40.873 -0.678 RESID 9 (D): H 9.033 9.033 8.891 0.142 RESID 10 (V): N 117.738 117.738 119.306 -1.568 RESID 10 (V): HA 4.094 4.094 3.750 0.344 RESID 10 (V): C 179.439 179.439 177.596 1.843 RESID 10 (V): CA 64.575 64.575 65.786 -1.211 RESID 10 (V): CB 31.496 31.496 31.606 -0.110 RESID 10 (V): H 8.078 8.078 8.194 -0.116 RESID 11 (C): N 121.775 121.775 118.341 3.434 RESID 11 (C): HA 3.914 3.914 4.475 -0.561 RESID 11 (C): C 176.094 176.094 176.716 -0.622 RESID 11 (C): CA 63.774 63.774 61.680 2.094 RESID 11 (C): CB 27.032 27.032 27.050 -0.018 RESID 11 (C): H 7.922 7.922 7.948 -0.026 RESID 12 (K): N 117.392 117.392 121.486 -4.094 RESID 12 (K): HA 3.914 3.914 4.161 -0.247 RESID 12 (K): C 179.097 179.097 178.832 0.265 RESID 12 (K): CA 59.768 59.768 60.036 -0.268 RESID 12 (K): CB 31.954 31.954 32.716 -0.762 RESID 12 (K): H 7.010 7.010 7.809 -0.799 RESID 13 (T): N 114.683 114.683 111.197 3.486 RESID 13 (T): HA 3.951 3.951 4.106 -0.155 RESID 13 (T): C 177.424 177.424 176.755 0.669 RESID 13 (T): CA 66.063 66.063 66.179 -0.116 RESID 13 (T): CB 67.666 67.666 68.656 -0.990 RESID 13 (T): H 8.309 8.309 8.531 -0.222 RESID 14 (T): N 118.012 118.012 119.315 -1.303 RESID 14 (T): HA 4.015 4.015 3.852 0.163 RESID 14 (T): C 176.316 176.316 175.881 0.435 RESID 14 (T): CA 67.208 67.208 67.671 -0.464 RESID 14 (T): CB 62.515 62.515 68.556 -6.041 RESID 14 (T): H 8.138 8.138 7.720 0.418 RESID 15 (Y): N 120.840 120.840 122.181 -1.341 RESID 15 (Y): HA 4.137 4.137 4.110 0.027 RESID 15 (Y): C 177.081 177.081 177.103 -0.022 RESID 15 (Y): CA 60.684 60.684 60.640 0.044 RESID 15 (Y): CB 38.364 38.364 38.156 0.208 RESID 15 (Y): H 7.740 7.740 8.346 -0.606 RESID 16 (E): N 120.605 120.605 119.197 1.408 RESID 16 (E): HA 3.535 3.535 3.698 -0.163 RESID 16 (E): C 178.673 178.673 178.912 -0.239 RESID 16 (E): CA 59.997 59.997 59.268 0.729 RESID 16 (E): CB 28.749 28.749 28.974 -0.225 RESID 16 (E): H 8.182 8.182 8.077 0.105 RESID 17 (E): N 117.384 117.384 119.811 -2.427 RESID 17 (E): HA 4.121 4.121 4.023 0.098 RESID 17 (E): C 179.399 179.399 178.970 0.429 RESID 17 (E): CA 58.852 58.852 58.975 -0.123 RESID 17 (E): CB 29.436 29.436 29.619 -0.183 RESID 17 (E): H 7.839 7.839 7.605 0.234 RESID 18 (I): N 118.004 118.004 119.750 -1.746 RESID 18 (I): HA 3.533 3.533 3.969 -0.436 RESID 18 (I): C 177.081 177.081 176.970 0.111 RESID 18 (I): CA 66.292 66.292 63.828 2.464 RESID 18 (I): CB 38.478 38.478 38.011 0.466 RESID 18 (I): H 7.558 7.558 8.036 -0.478 RESID 19 (K): N 121.213 121.213 119.064 2.149 RESID 19 (K): HA 3.649 3.649 4.047 -0.398 RESID 19 (K): C 176.719 176.719 177.539 -0.820 RESID 19 (K): CA 59.081 59.081 58.325 0.756 RESID 19 (K): CB 33.213 33.213 32.195 1.018 RESID 19 (K): H 8.387 8.387 7.992 0.395 RESID 20 (K): N 115.307 115.307 118.306 -2.999 RESID 20 (K): HA 4.121 4.121 4.233 -0.112 RESID 20 (K): C 178.008 178.008 178.128 -0.120 RESID 20 (K): CA 57.937 57.937 57.867 0.070 RESID 20 (K): CB 32.755 32.755 33.478 -0.723 RESID 20 (K): H 8.608 8.608 7.450 1.158 RESID 21 (D): N 113.556 113.556 117.845 -4.289 RESID 21 (D): HA 4.621 4.621 4.675 -0.054 RESID 21 (D): C 175.147 175.147 175.517 -0.370 RESID 21 (D): CA 54.732 54.732 54.060 0.672 RESID 21 (D): CB 42.713 42.713 41.909 0.804 RESID 21 (D): H 6.395 6.395 8.061 -1.666 RESID 22 (K): N 116.543 116.543 114.256 2.287 RESID 22 (K): HA 3.781 3.781 3.878 -0.097 RESID 22 (K): C 176.900 176.900 176.491 0.409 RESID 22 (K): CA 57.364 57.364 57.722 -0.358 RESID 22 (K): CB 28.864 28.864 30.294 -1.430 RESID 22 (K): H 7.402 7.402 8.040 -0.638 RESID 23 (K): N 114.417 114.417 118.171 -3.754 RESID 23 (K): HA 3.554 3.554 4.069 -0.515 RESID 23 (K): C 175.106 175.106 176.623 -1.517 RESID 23 (K): CA 58.623 58.623 56.710 1.913 RESID 23 (K): CB 34.015 34.015 32.429 1.585 RESID 23 (K): H 7.512 7.512 7.626 -0.114 RESID 24 (H): N 108.361 108.361 116.784 -8.423 RESID 24 (H): HA 3.788 3.788 4.479 -0.691 RESID 24 (H): C 175.308 175.308 174.897 0.411 RESID 24 (H): CA 51.298 51.298 55.755 -4.457 RESID 24 (H): CB 32.412 32.412 28.782 3.630 RESID 24 (H): H 6.099 6.099 8.100 -2.001 RESID 25 (R): N 120.707 120.707 123.737 -3.030 RESID 25 (R): HA 4.108 4.108 3.947 0.161 RESID 25 (R): C 173.091 173.091 175.071 -1.980 RESID 25 (R): CA 55.189 55.189 57.468 -2.279 RESID 25 (R): CB 30.581 30.581 31.163 -0.582 RESID 25 (R): H 8.066 8.066 7.875 0.191 RESID 26 (Y): N 106.634 106.634 110.205 -3.571 RESID 26 (Y): HA 5.066 5.066 5.190 -0.124 RESID 26 (Y): C 172.224 172.224 173.113 -0.889 RESID 26 (Y): CA 54.732 54.732 54.963 -0.231 RESID 26 (Y): CB 41.111 41.111 41.046 0.065 RESID 26 (Y): H 6.515 6.515 7.334 -0.819 RESID 27 (V): N 116.941 116.941 121.971 -5.030 RESID 27 (V): HA 4.763 4.763 4.785 -0.022 RESID 27 (V): C 173.514 173.514 173.245 0.269 RESID 27 (V): CA 59.310 59.310 59.933 -0.623 RESID 27 (V): CB 36.189 36.189 35.593 0.596 RESID 27 (V): H 8.843 8.843 8.455 0.388 RESID 28 (I): N 125.708 125.708 129.882 -4.174 RESID 28 (I): HA 5.041 5.041 4.470 0.571 RESID 28 (I): C 175.590 175.590 174.524 1.066 RESID 28 (I): CA 58.394 58.394 59.734 -1.340 RESID 28 (I): CB 38.135 38.135 39.154 -1.019 RESID 28 (I): H 8.915 8.915 9.110 -0.195 RESID 29 (F): N 125.649 125.649 126.277 -0.628 RESID 29 (F): HA 5.860 5.860 5.273 0.587 RESID 29 (F): C 173.958 173.958 174.844 -0.886 RESID 29 (F): CA 55.991 55.991 56.465 -0.474 RESID 29 (F): CB 42.599 42.599 40.998 1.601 RESID 29 (F): H 9.597 9.597 9.219 0.378 RESID 30 (Y): N 120.134 120.134 120.437 -0.303 RESID 30 (Y): HA 5.383 5.383 4.782 0.601 RESID 30 (Y): C 176.840 176.840 173.627 3.213 RESID 30 (Y): CA 54.503 54.503 56.791 -2.288 RESID 30 (Y): CB 42.027 42.027 43.636 -1.609 RESID 30 (Y): H 9.556 9.556 9.314 0.242 RESID 31 (I): N 118.577 118.577 121.833 -3.256 RESID 31 (I): HA 4.081 4.081 4.244 -0.163 RESID 31 (I): C 174.562 174.562 175.187 -0.625 RESID 31 (I): CA 61.141 61.141 59.386 1.755 RESID 31 (I): CB 37.105 37.105 38.485 -1.380 RESID 31 (I): H 8.475 8.475 7.166 1.309 RESID 32 (R): N 132.544 132.544 130.495 2.049 RESID 32 (R): HA 4.257 4.257 4.569 -0.312 RESID 32 (R): C 176.557 176.557 175.459 1.098 RESID 32 (R): CA 55.304 55.304 55.895 -0.591 RESID 32 (R): CB 31.496 31.496 31.401 0.095 RESID 32 (R): H 8.994 8.994 9.143 -0.149 RESID 33 (D): N 128.042 128.042 126.322 1.720 RESID 33 (D): HA 4.257 4.257 4.258 -0.001 RESID 33 (D): C 173.615 173.615 175.669 -2.054 RESID 33 (D): CA 55.876 55.876 56.093 -0.217 RESID 33 (D): CB 39.966 39.966 39.922 0.044 RESID 33 (D): H 9.442 9.442 9.373 0.069 RESID 34 (E): N 108.952 108.952 111.774 -2.822 RESID 34 (E): HA 4.533 4.533 3.699 0.834 RESID 34 (E): C 174.844 174.844 175.027 -0.183 RESID 34 (E): CA 58.394 58.394 57.853 0.541 RESID 34 (E): CB 27.605 27.605 27.863 -0.258 RESID 34 (E): H 8.532 8.532 8.727 -0.195 RESID 35 (K): N 114.285 114.285 112.728 1.557 RESID 35 (K): HA 4.533 4.533 4.471 0.062 RESID 35 (K): C 175.530 175.530 174.153 1.377 RESID 35 (K): CA 57.364 57.364 56.539 0.825 RESID 35 (K): CB 36.533 36.533 35.167 1.366 RESID 35 (K): H 7.911 7.911 7.889 0.022 RESID 36 (Q): N 118.851 118.851 116.967 1.884 RESID 36 (Q): HA 5.027 5.027 4.822 0.205 RESID 36 (Q): C 174.139 174.139 174.028 0.111 RESID 36 (Q): CA 54.503 54.503 53.876 0.627 RESID 36 (Q): CB 33.213 33.213 32.719 0.494 RESID 36 (Q): H 7.483 7.483 7.938 -0.455 RESID 37 (I): N 127.682 127.682 120.212 7.470 RESID 37 (I): HA 4.295 4.295 4.503 -0.208 RESID 37 (I): C 173.333 173.333 175.191 -1.858 RESID 37 (I): CA 62.286 62.286 61.559 0.727 RESID 37 (I): CB 38.021 38.021 38.634 -0.613 RESID 37 (I): H 9.208 9.208 8.921 0.287 RESID 38 (D): N 128.702 128.702 126.806 1.896 RESID 38 (D): HA 5.037 5.037 5.121 -0.084 RESID 38 (D): C 175.147 175.147 174.411 0.736 RESID 38 (D): CA 51.870 51.870 52.175 -0.305 RESID 38 (D): CB 45.918 45.918 45.493 0.425 RESID 38 (D): H 9.380 9.380 8.989 0.391 RESID 39 (V): N 122.387 122.387 120.847 1.540 RESID 39 (V): HA 3.867 3.867 4.669 -0.802 RESID 39 (V): C 175.268 175.268 175.480 -0.212 RESID 39 (V): CA 63.888 63.888 61.917 1.971 RESID 39 (V): CB 33.671 33.671 35.252 -1.581 RESID 39 (V): H 8.769 8.769 8.610 0.159 RESID 40 (E): N 128.576 128.576 125.063 3.513 RESID 40 (E): HA 4.267 4.267 4.563 -0.296 RESID 40 (E): C 175.711 175.711 176.212 -0.501 RESID 40 (E): CA 57.708 57.708 56.624 1.084 RESID 40 (E): CB 32.755 32.755 31.873 0.882 RESID 40 (E): H 9.512 9.512 8.779 0.733 RESID 41 (T): N 111.962 111.962 118.603 -6.641 RESID 41 (T): HA 4.423 4.423 4.711 -0.288 RESID 41 (T): C 171.559 171.559 172.453 -0.894 RESID 41 (T): CA 61.256 61.256 62.119 -0.863 RESID 41 (T): CB 71.901 71.901 70.128 1.773 RESID 41 (T): H 7.277 7.277 7.715 -0.438 RESID 42 (V): N 123.660 123.660 121.456 2.204 RESID 42 (V): HA 4.243 4.243 5.001 -0.758 RESID 42 (V): C 173.877 173.877 174.045 -0.168 RESID 42 (V): CA 60.684 60.684 59.733 0.951 RESID 42 (V): CB 34.015 34.015 34.973 -0.958 RESID 42 (V): H 8.264 8.264 8.530 -0.266 RESID 43 (A): N 126.970 126.970 127.144 -0.174 RESID 43 (A): HA 4.436 4.436 4.515 -0.079 RESID 43 (A): C 176.759 176.759 174.477 2.282 RESID 43 (A): CA 50.153 50.153 50.880 -0.727 RESID 43 (A): CB 20.737 20.737 21.614 -0.877 RESID 43 (A): H 7.420 7.420 7.681 -0.261 RESID 44 (D): N 120.831 120.831 118.287 2.544 RESID 44 (D): HA 4.575 4.575 5.109 -0.534 RESID 44 (D): C 175.771 175.771 177.339 -1.568 RESID 44 (D): CA 54.159 54.159 53.156 1.003 RESID 44 (D): CB 41.798 41.798 42.286 -0.488 RESID 44 (D): H 8.285 8.285 8.300 -0.015 RESID 45 (R): N 118.015 118.015 116.844 1.171 RESID 45 (R): HA 3.560 3.560 4.250 -0.690 RESID 45 (R): C 175.764 175.764 175.885 -0.121 RESID 45 (R): CA 56.792 56.792 56.446 0.346 RESID 45 (R): CB 30.008 30.008 28.593 1.415 RESID 45 (R): H 8.020 8.020 8.444 -0.424 RESID 46 (N): N 113.620 113.620 117.160 -3.540 RESID 46 (N): HA 4.654 4.654 4.670 -0.016 RESID 46 (N): C 175.090 175.090 175.039 0.051 RESID 46 (N): CA 52.900 52.900 53.917 -1.017 RESID 46 (N): CB 37.792 37.792 39.109 -1.317 RESID 46 (N): H 8.184 8.184 7.549 0.635 RESID 47 (A): N 124.076 124.076 123.621 0.455 RESID 47 (A): HA 4.207 4.207 4.863 -0.656 RESID 47 (A): C 176.472 176.472 177.121 -0.649 RESID 47 (A): CA 53.015 53.015 51.468 1.547 RESID 47 (A): CB 20.966 20.966 19.781 1.185 RESID 47 (A): H 7.515 7.515 7.282 0.233 RESID 48 (E): N 117.871 117.871 123.829 -5.958 RESID 48 (E): HA 4.778 4.778 4.315 0.463 RESID 48 (E): C 178.259 178.259 177.112 1.147 RESID 48 (E): CA 54.732 54.732 55.124 -0.392 RESID 48 (E): CB 32.755 32.755 30.290 2.465 RESID 48 (E): H 8.327 8.327 8.713 -0.386 RESID 49 (Y): N 122.704 122.704 118.624 4.080 RESID 49 (Y): HA 3.835 3.835 4.130 -0.295 RESID 49 (Y): C 176.809 176.809 178.022 -1.213 RESID 49 (Y): CA 62.744 62.744 62.132 0.612 RESID 49 (Y): CB 38.250 38.250 38.207 0.043 RESID 49 (Y): H 9.164 9.164 8.277 0.887 RESID 50 (D): N 114.152 114.152 118.752 -4.600 RESID 50 (D): HA 4.137 4.137 4.364 -0.227 RESID 50 (D): C 178.832 178.832 178.671 0.161 RESID 50 (D): CA 57.364 57.364 58.758 -1.394 RESID 50 (D): CB 39.737 39.737 40.396 -0.659 RESID 50 (D): H 8.516 8.516 9.107 -0.591 RESID 51 (Q): N 120.262 120.262 119.351 0.911 RESID 51 (Q): HA 3.912 3.912 4.118 -0.206 RESID 51 (Q): C 177.180 177.180 178.367 -1.187 RESID 51 (Q): CA 58.852 58.852 58.885 -0.033 RESID 51 (Q): CB 28.864 28.864 28.640 0.224 RESID 51 (Q): H 7.290 7.290 8.351 -1.061 RESID 52 (F): N 121.864 121.864 121.433 0.431 RESID 52 (F): HA 3.247 3.247 4.052 -0.805 RESID 52 (F): C 175.697 175.697 177.218 -1.521 RESID 52 (F): CA 60.569 60.569 61.014 -0.445 RESID 52 (F): CB 38.593 38.593 38.937 -0.344 RESID 52 (F): H 6.926 6.926 8.472 -1.546 RESID 53 (L): N 116.512 116.512 120.098 -3.586 RESID 53 (L): HA 3.193 3.193 3.760 -0.567 RESID 53 (L): C 179.877 179.877 178.410 1.467 RESID 53 (L): CA 56.449 56.449 58.221 -1.772 RESID 53 (L): CB 41.340 41.340 41.743 -0.403 RESID 53 (L): H 7.382 7.382 8.384 -1.002 RESID 54 (E): N 119.308 119.308 118.853 0.455 RESID 54 (E): HA 3.658 3.658 3.897 -0.239 RESID 54 (E): C 179.371 179.371 178.666 0.705 RESID 54 (E): CA 59.244 59.244 59.255 -0.011 RESID 54 (E): CB 28.978 28.978 29.116 -0.138 RESID 54 (E): H 7.275 7.275 8.349 -1.074 RESID 55 (D): N 119.986 119.986 119.254 0.732 RESID 55 (D): HA 4.313 4.313 4.362 -0.049 RESID 55 (D): C 179.573 179.573 178.781 0.792 RESID 55 (D): CA 57.364 57.364 57.375 -0.011 RESID 55 (D): CB 40.195 40.195 40.893 -0.698 RESID 55 (D): H 8.354 8.354 8.164 0.191 RESID 56 (I): N 121.615 121.615 114.156 7.459 RESID 56 (I): HA 3.473 3.473 3.768 -0.295 RESID 56 (I): C 173.674 173.674 176.560 -2.886 RESID 56 (I): CA 64.461 64.461 63.521 0.940 RESID 56 (I): CB 36.762 36.762 37.679 -0.917 RESID 56 (I): H 8.093 8.093 7.116 0.977 RESID 57 (Q): N 113.032 113.032 118.565 -5.533 RESID 57 (Q): HA 4.147 4.147 3.784 0.363 RESID 57 (Q): C 178.899 178.899 177.617 1.282 RESID 57 (Q): CA 55.991 55.991 57.425 -1.434 RESID 57 (Q): CB 31.954 31.954 28.749 3.205 RESID 57 (Q): H 6.377 6.377 7.573 -1.196 RESID 58 (K): N 122.152 122.152 117.546 4.606 RESID 58 (K): HA 3.842 3.842 4.065 -0.223 RESID 58 (K): C 176.674 176.674 177.695 -1.021 RESID 58 (K): CA 59.424 59.424 58.288 1.137 RESID 58 (K): CB 32.069 32.069 32.090 -0.021 RESID 58 (K): H 7.280 7.280 8.178 -0.898 RESID 59 (C): N 116.543 116.543 118.102 -1.559 RESID 59 (C): HA 4.146 4.146 4.200 -0.054 RESID 59 (C): C 175.056 175.056 174.954 0.102 RESID 59 (C): CA 58.623 58.623 60.064 -1.441 RESID 59 (C): CB 26.918 26.918 28.367 -1.449 RESID 59 (C): H 7.784 7.784 7.782 0.002 RESID 60 (G): N 109.550 109.550 108.128 1.422 RESID 60 (G): CA 42.318 42.318 44.934 -2.615 RESID 60 (G): H 7.542 7.542 7.124 0.418 RESID 61 (P): HA 4.228 4.228 4.560 -0.332 RESID 61 (P): C 177.079 177.079 177.412 -0.333 RESID 61 (P): CA 64.117 64.117 63.798 0.319 RESID 61 (P): CB 31.496 31.496 32.531 -1.034 RESID 62 (G): N 106.490 106.490 106.002 0.488 RESID 62 (G): C 174.011 174.011 173.008 1.003 RESID 62 (G): CA 45.117 45.117 43.993 1.124 RESID 62 (G): H 8.479 8.479 8.609 -0.130 RESID 63 (E): N 119.465 119.465 117.069 2.396 RESID 63 (E): HA 4.298 4.298 4.531 -0.233 RESID 63 (E): C 173.775 173.775 174.300 -0.525 RESID 63 (E): CA 54.961 54.961 54.282 0.679 RESID 63 (E): CB 33.557 33.557 32.337 1.220 RESID 63 (E): H 7.001 7.001 7.321 -0.320 RESID 64 (C): N 111.402 111.402 119.128 -7.726 RESID 64 (C): HA 4.509 4.509 5.423 -0.914 RESID 64 (C): C 173.371 173.371 174.180 -0.809 RESID 64 (C): CA 55.647 55.647 56.581 -0.934 RESID 64 (C): CB 31.267 31.267 28.598 2.669 RESID 64 (C): H 6.622 6.622 8.304 -1.682 RESID 65 (R): N 117.835 117.835 121.094 -3.259 RESID 65 (R): HA 4.674 4.674 4.630 0.044 RESID 65 (R): C 174.820 174.820 173.967 0.853 RESID 65 (R): CA 53.587 53.587 54.939 -1.352 RESID 65 (R): CB 39.737 39.737 32.229 7.508 RESID 65 (R): H 8.621 8.621 9.182 -0.561 RESID 66 (Y): N 114.314 114.314 120.737 -6.423 RESID 66 (Y): HA 6.075 6.075 5.895 0.180 RESID 66 (Y): C 176.068 176.068 174.577 1.491 RESID 66 (Y): CA 54.846 54.846 54.791 0.055 RESID 66 (Y): CB 41.798 41.798 41.048 0.750 RESID 66 (Y): H 8.256 8.256 7.743 0.513 RESID 67 (G): N 107.717 107.717 107.043 0.674 RESID 67 (G): C 170.135 170.135 171.606 -1.471 RESID 67 (G): CA 45.575 45.575 44.742 0.833 RESID 67 (G): H 9.831 9.831 9.522 0.309 RESID 68 (L): N 127.494 127.494 123.081 4.413 RESID 68 (L): HA 5.494 5.494 5.146 0.348 RESID 68 (L): C 173.674 173.674 174.308 -0.634 RESID 68 (L): CA 53.324 53.324 53.562 -0.238 RESID 68 (L): CB 47.177 47.177 45.333 1.844 RESID 68 (L): H 9.391 9.391 8.715 0.676 RESID 69 (F): N 126.775 126.775 127.421 -0.646 RESID 69 (F): HA 4.503 4.503 4.993 -0.490 RESID 69 (F): C 172.629 172.629 173.060 -0.431 RESID 69 (F): CA 56.334 56.334 55.831 0.503 RESID 69 (F): CB 43.744 43.744 43.105 0.639 RESID 69 (F): H 8.017 8.017 8.792 -0.775 RESID 70 (D): N 126.639 126.639 127.875 -1.236 RESID 70 (D): HA 4.791 4.791 5.095 -0.304 RESID 70 (D): C 172.764 172.764 174.455 -1.691 RESID 70 (D): CA 53.129 53.129 52.764 0.365 RESID 70 (D): CB 40.653 40.653 43.471 -2.818 RESID 70 (D): H 7.087 7.087 8.135 -1.048 RESID 71 (F): N 129.107 129.107 122.831 6.276 RESID 71 (F): HA 4.696 4.696 5.173 -0.477 RESID 71 (F): C 174.315 174.315 173.559 0.756 RESID 71 (F): CA 58.852 58.852 56.583 2.269 RESID 71 (F): CB 42.713 42.713 42.060 0.653 RESID 71 (F): H 8.656 8.656 7.779 0.877 RESID 72 (E): N 126.483 126.483 122.371 4.112 RESID 72 (E): HA 5.151 5.151 4.728 0.423 RESID 72 (E): C 175.090 175.090 175.462 -0.372 RESID 72 (E): CA 54.732 54.732 55.804 -1.072 RESID 72 (E): CB 31.840 31.840 29.463 2.377 RESID 72 (E): H 8.134 8.134 8.730 -0.596 RESID 73 (Y): N 120.527 120.527 126.982 -6.455 RESID 73 (Y): HA 4.675 4.675 4.924 -0.249 RESID 73 (Y): C 172.966 172.966 174.803 -1.837 RESID 73 (Y): CA 55.991 55.991 57.114 -1.123 RESID 73 (Y): CB 39.509 39.509 40.916 -1.407 RESID 73 (Y): H 8.504 8.504 7.731 0.772 RESID 74 (M): N 118.604 118.604 124.640 -6.036 RESID 74 (M): HA 4.729 4.729 5.005 -0.276 RESID 74 (M): C 176.000 176.000 174.782 1.218 RESID 74 (M): CA 53.930 53.930 54.933 -1.003 RESID 74 (M): CB 32.412 32.412 34.165 -1.753 RESID 74 (M): H 8.752 8.752 8.348 0.404 RESID 75 (H): N 123.810 123.810 117.083 6.727 RESID 75 (H): HA 4.675 4.675 4.785 -0.110 RESID 75 (H): C 174.112 174.112 174.273 -0.161 RESID 75 (H): CA 55.762 55.762 54.600 1.162 RESID 75 (H): CB 32.755 32.755 31.524 1.231 RESID 75 (H): H 8.902 8.902 8.002 0.900 RESID 76 (Q): N 125.324 125.324 123.784 1.540 RESID 76 (Q): HA 4.296 4.296 4.505 -0.209 RESID 76 (Q): C 175.056 175.056 175.566 -0.510 RESID 76 (Q): CA 55.189 55.189 55.903 -0.714 RESID 76 (Q): CB 29.551 29.551 28.297 1.254 RESID 76 (Q): H 8.292 8.292 8.524 -0.232 RESID 77 (C): N 123.013 123.013 123.209 -0.196 RESID 77 (C): HA 4.296 4.296 4.600 -0.304 RESID 77 (C): C 174.719 174.719 175.052 -0.333 RESID 77 (C): CA 58.738 58.738 58.766 -0.028 RESID 77 (C): CB 27.948 27.948 30.108 -2.160 RESID 77 (C): H 8.420 8.420 8.683 -0.263 RESID 78 (Q): N 123.960 123.960 122.099 1.861 RESID 78 (Q): HA 4.100 4.100 3.926 0.174 RESID 78 (Q): C 176.910 176.910 175.510 1.400 RESID 78 (Q): CA 57.021 57.021 57.121 -0.100 RESID 78 (Q): CB 28.635 28.635 28.412 0.223 RESID 78 (Q): H 8.658 8.658 9.115 -0.457 RESID 79 (G): N 111.173 111.173 104.599 6.574 RESID 79 (G): C 174.315 174.315 174.954 -0.639 RESID 79 (G): CA 45.460 45.460 44.976 0.484 RESID 79 (G): H 8.636 8.636 8.307 0.329 RESID 80 (T): N 111.761 111.761 118.069 -6.308 RESID 80 (T): HA 4.483 4.483 4.389 0.094 RESID 80 (T): C 174.483 174.483 174.726 -0.243 RESID 80 (T): CA 60.912 60.912 61.924 -1.012 RESID 80 (T): CB 70.413 70.413 69.634 0.779 RESID 80 (T): H 7.730 7.730 7.554 0.176 RESID 81 (S): N 116.277 116.277 121.718 -5.441 RESID 81 (S): HA 3.810 3.810 4.346 -0.536 RESID 81 (S): C 174.517 174.517 174.302 0.215 RESID 81 (S): CA 58.738 58.738 59.353 -0.615 RESID 81 (S): CB 63.545 63.545 61.931 1.614 RESID 81 (S): H 8.312 8.312 8.650 -0.338 RESID 82 (E): N 121.911 121.911 124.728 -2.817 RESID 82 (E): HA 4.249 4.249 4.141 0.108 RESID 82 (E): C 176.202 176.202 176.471 -0.269 RESID 82 (E): CA 56.449 56.449 57.144 -0.695 RESID 82 (E): CB 30.695 30.695 29.793 0.902 RESID 82 (E): H 8.058 8.058 8.153 -0.095 RESID 83 (S): N 117.340 117.340 112.186 5.154 RESID 83 (S): HA 4.292 4.292 3.984 0.308 RESID 83 (S): C 174.146 174.146 173.274 0.872 RESID 83 (S): CA 58.165 58.165 58.417 -0.252 RESID 83 (S): CB 64.461 64.461 62.089 2.372 RESID 83 (S): H 8.355 8.355 8.406 -0.051 RESID 84 (S): N 117.340 117.340 116.366 0.974 RESID 84 (S): HA 4.734 4.734 4.119 0.615 RESID 84 (S): C 173.236 173.236 174.381 -1.145 RESID 84 (S): CA 57.708 57.708 59.419 -1.711 RESID 84 (S): CB 64.919 64.919 62.746 2.173 RESID 84 (S): H 8.435 8.435 7.408 1.027 RESID 85 (K): N 123.283 123.283 127.072 -3.789 RESID 85 (K): HA 4.455 4.455 4.297 0.158 RESID 85 (K): C 176.236 176.236 175.189 1.047 RESID 85 (K): CA 56.677 56.677 55.628 1.049 RESID 85 (K): CB 32.755 32.755 31.988 0.767 RESID 85 (K): H 8.274 8.274 8.083 0.191 RESID 86 (K): N 125.176 125.176 123.535 1.641 RESID 86 (K): HA 4.305 4.305 4.338 -0.033 RESID 86 (K): C 174.753 174.753 175.888 -1.135 RESID 86 (K): CA 54.388 54.388 55.876 -1.488 RESID 86 (K): CB 34.358 34.358 33.907 0.451 RESID 86 (K): H 8.590 8.590 8.105 0.485 RESID 87 (Q): N 118.903 118.903 125.324 -6.421 RESID 87 (Q): HA 5.169 5.169 4.421 0.748 RESID 87 (Q): C 175.562 175.562 175.139 0.423 RESID 87 (Q): CA 54.617 54.617 55.068 -0.451 RESID 87 (Q): CB 30.695 30.695 28.464 2.231 RESID 87 (Q): H 7.946 7.946 8.649 -0.703 RESID 88 (K): N 124.114 124.114 123.944 0.170 RESID 88 (K): HA 4.638 4.638 4.713 -0.075 RESID 88 (K): C 174.449 174.449 175.386 -0.937 RESID 88 (K): CA 55.418 55.418 54.717 0.701 RESID 88 (K): CB 36.876 36.876 34.257 2.619 RESID 88 (K): H 9.258 9.258 7.980 1.278 RESID 89 (L): N 123.968 123.968 124.020 -0.052 RESID 89 (L): HA 5.120 5.120 5.108 0.012 RESID 89 (L): C 176.843 176.843 176.749 0.094 RESID 89 (L): CA 54.617 54.617 54.692 -0.075 RESID 89 (L): CB 43.972 43.972 42.621 1.351 RESID 89 (L): H 8.318 8.318 8.701 -0.383 RESID 90 (F): N 118.366 118.366 119.254 -0.888 RESID 90 (F): HA 5.447 5.447 5.637 -0.190 RESID 90 (F): C 171.786 171.786 173.640 -1.854 RESID 90 (F): CA 55.189 55.189 55.050 0.139 RESID 90 (F): CB 43.286 43.286 42.110 1.176 RESID 90 (F): H 8.465 8.465 8.578 -0.113 RESID 91 (L): N 121.719 121.719 124.872 -3.153 RESID 91 (L): HA 5.505 5.505 5.290 0.215 RESID 91 (L): C 174.449 174.449 175.647 -1.198 RESID 91 (L): CA 52.900 52.900 53.458 -0.558 RESID 91 (L): CB 47.177 47.177 45.640 1.537 RESID 91 (L): H 8.437 8.437 9.321 -0.884 RESID 92 (M): N 126.389 126.389 124.261 2.128 RESID 92 (M): HA 6.176 6.176 6.029 0.147 RESID 92 (M): C 176.169 176.169 175.007 1.162 RESID 92 (M): CA 53.015 53.015 53.890 -0.875 RESID 92 (M): CB 39.623 39.623 36.545 3.078 RESID 92 (M): H 10.273 10.273 9.511 0.762 RESID 93 (S): N 120.841 120.841 117.839 3.002 RESID 93 (S): HA 4.885 4.885 5.222 -0.337 RESID 93 (S): C 172.225 172.225 173.612 -1.387 RESID 93 (S): CA 56.563 56.563 57.513 -0.950 RESID 93 (S): CB 63.545 63.545 64.988 -1.443 RESID 93 (S): H 9.038 9.038 9.242 -0.204 RESID 94 (W): N 129.918 129.918 131.482 -1.564 RESID 94 (W): HA 5.147 5.147 5.380 -0.233 RESID 94 (W): C 173.270 173.270 174.707 -1.437 RESID 94 (W): CA 54.961 54.961 55.920 -0.959 RESID 94 (W): CB 30.695 30.695 29.006 1.688 RESID 94 (W): H 9.001 9.001 9.010 -0.009 RESID 95 (C): N 122.538 122.538 128.576 -6.038 RESID 95 (C): HA 4.821 4.821 4.830 -0.009 RESID 95 (C): CA 53.813 53.813 55.645 -1.832 RESID 95 (C): H 7.319 7.319 9.065 -1.746 RESID 96 (P): HA 3.819 3.819 4.612 -0.793 RESID 96 (P): C 177.888 177.888 177.525 0.363 RESID 96 (P): CA 61.828 61.828 63.209 -1.381 RESID 96 (P): CB 31.840 31.840 32.030 -0.190 RESID 97 (D): N 118.960 118.960 123.739 -4.779 RESID 97 (D): HA 4.058 4.058 4.389 -0.331 RESID 97 (D): C 176.809 176.809 176.554 0.255 RESID 97 (D): CA 56.906 56.906 56.204 0.702 RESID 97 (D): CB 40.882 40.882 40.910 -0.028 RESID 97 (D): H 8.040 8.040 8.791 -0.751 RESID 98 (T): N 104.267 104.267 112.452 -8.185 RESID 98 (T): HA 3.856 3.856 4.410 -0.554 RESID 98 (T): C 174.921 174.921 174.022 0.899 RESID 98 (T): CA 61.599 61.599 62.073 -0.474 RESID 98 (T): CB 68.925 68.925 68.518 0.407 RESID 98 (T): H 6.917 6.917 8.087 -1.170 RESID 99 (A): N 125.807 125.807 124.506 1.301 RESID 99 (A): HA 4.016 4.016 4.485 -0.469 RESID 99 (A): C 177.045 177.045 176.328 0.717 RESID 99 (A): CA 52.099 52.099 51.123 0.976 RESID 99 (A): CB 19.020 19.020 20.295 -1.275 RESID 99 (A): H 7.496 7.496 7.397 0.099 RESID 100 (K): N 119.465 119.465 119.334 0.131 RESID 100 (K): HA 4.085 4.085 4.193 -0.108 RESID 100 (K): C 178.832 178.832 178.276 0.556 RESID 100 (K): CA 56.334 56.334 56.478 -0.144 RESID 100 (K): CB 32.527 32.527 32.240 0.287 RESID 100 (K): H 8.271 8.271 8.493 -0.222 RESID 101 (V): N 123.351 123.351 125.532 -2.181 RESID 101 (V): HA 3.397 3.397 3.721 -0.324 RESID 101 (V): C 177.584 177.584 177.179 0.405 RESID 101 (V): CA 66.979 66.979 65.458 1.521 RESID 101 (V): CB 31.496 31.496 31.879 -0.383 RESID 101 (V): H 8.518 8.518 8.568 -0.050 RESID 102 (K): N 118.249 118.249 118.884 -0.635 RESID 102 (K): HA 3.931 3.931 4.074 -0.143 RESID 102 (K): C 179.540 179.540 178.749 0.791 RESID 102 (K): CA 59.882 59.882 59.610 0.272 RESID 102 (K): CB 32.298 32.298 31.888 0.410 RESID 102 (K): H 8.558 8.558 8.358 0.200 RESID 103 (K): N 118.668 118.668 120.795 -2.127 RESID 103 (K): HA 4.118 4.118 4.176 -0.058 RESID 103 (K): C 177.921 177.921 178.745 -0.824 RESID 103 (K): CA 58.394 58.394 59.754 -1.359 RESID 103 (K): CB 31.840 31.840 32.505 -0.665 RESID 103 (K): H 6.854 6.854 7.770 -0.916 RESID 104 (K): N 119.199 119.199 118.630 0.569 RESID 104 (K): HA 3.894 3.894 4.230 -0.336 RESID 104 (K): C 180.011 180.011 179.191 0.820 RESID 104 (K): CA 60.684 60.684 58.629 2.055 RESID 104 (K): CB 31.725 31.725 31.663 0.062 RESID 104 (K): H 8.048 8.048 8.480 -0.432 RESID 105 (M): N 118.021 118.021 120.133 -2.112 RESID 105 (M): HA 4.121 4.121 4.393 -0.272 RESID 105 (M): C 178.899 178.899 177.982 0.917 RESID 105 (M): CA 58.509 58.509 57.236 1.273 RESID 105 (M): CB 32.069 32.069 32.324 -0.255 RESID 105 (M): H 8.546 8.546 7.587 0.959 RESID 106 (L): N 122.895 122.895 118.024 4.871 RESID 106 (L): HA 4.036 4.036 4.181 -0.145 RESID 106 (L): C 179.910 179.910 178.918 0.992 RESID 106 (L): CA 58.165 58.165 57.841 0.324 RESID 106 (L): CB 41.912 41.912 39.971 1.941 RESID 106 (L): H 7.674 7.674 7.840 -0.166 RESID 107 (Y): N 119.036 119.036 119.126 -0.090 RESID 107 (Y): HA 4.034 4.034 4.382 -0.348 RESID 107 (Y): C 181.360 181.360 178.224 3.136 RESID 107 (Y): CA 60.912 60.912 62.272 -1.360 RESID 107 (Y): CB 37.677 37.677 38.392 -0.715 RESID 107 (Y): H 8.669 8.669 8.530 0.139 RESID 108 (S): N 118.372 118.372 113.735 4.637 RESID 108 (S): HA 4.324 4.324 4.282 0.042 RESID 108 (S): C 178.023 178.023 176.647 1.376 RESID 108 (S): CA 62.286 62.286 60.807 1.479 RESID 108 (S): CB 63.545 63.545 62.725 0.820 RESID 108 (S): H 8.973 8.973 8.007 0.966 RESID 109 (S): N 116.727 116.727 118.116 -1.389 RESID 109 (S): HA 4.292 4.292 4.321 -0.029 RESID 109 (S): C 176.405 176.405 176.499 -0.094 RESID 109 (S): CA 61.370 61.370 61.671 -0.301 RESID 109 (S): CB 63.202 63.202 63.109 0.093 RESID 109 (S): H 8.353 8.353 8.276 0.077 RESID 110 (S): N 115.229 115.229 118.889 -3.660 RESID 110 (S): HA 4.549 4.549 4.204 0.345 RESID 110 (S): C 172.899 172.899 175.701 -2.802 RESID 110 (S): CA 59.424 59.424 61.346 -1.922 RESID 110 (S): CB 62.973 62.973 62.932 0.041 RESID 110 (S): H 7.236 7.236 7.940 -0.704 RESID 111 (F): N 120.978 120.978 121.885 -0.907 RESID 111 (F): HA 4.015 4.015 3.868 0.147 RESID 111 (F): C 177.483 177.483 176.396 1.087 RESID 111 (F): CA 57.708 57.708 61.327 -3.619 RESID 111 (F): CB 38.364 38.364 39.196 -0.832 RESID 111 (F): H 7.069 7.069 8.076 -1.007 RESID 112 (D): N 116.485 116.485 118.910 -2.425 RESID 112 (D): HA 3.753 3.753 4.265 -0.512 RESID 112 (D): C 177.281 177.281 177.535 -0.254 RESID 112 (D): CA 57.479 57.479 56.479 1.000 RESID 112 (D): CB 40.424 40.424 41.642 -1.218 RESID 112 (D): H 8.305 8.305 7.719 0.586 RESID 113 (A): N 121.059 121.059 122.532 -1.473 RESID 113 (A): HA 3.753 3.753 3.981 -0.228 RESID 113 (A): C 180.416 180.416 179.891 0.525 RESID 113 (A): CA 54.846 54.846 54.815 0.031 RESID 113 (A): CB 17.075 17.075 18.654 -1.579 RESID 113 (A): H 7.393 7.393 7.140 0.253 RESID 114 (L): N 118.535 118.535 115.900 2.635 RESID 114 (L): HA 3.632 3.632 3.806 -0.174 RESID 114 (L): C 178.191 178.191 177.618 0.573 RESID 114 (L): CA 56.906 56.906 57.449 -0.543 RESID 114 (L): CB 41.340 41.340 41.175 0.165 RESID 114 (L): H 6.647 6.647 8.211 -1.564 RESID 115 (K): N 117.340 117.340 118.046 -0.706 RESID 115 (K): HA 3.229 3.229 3.698 -0.469 RESID 115 (K): C 179.877 179.877 177.853 2.024 RESID 115 (K): CA 59.424 59.424 59.372 0.052 RESID 115 (K): CB 31.954 31.954 31.605 0.349 RESID 115 (K): H 7.730 7.730 7.455 0.275 RESID 116 (K): N 116.144 116.144 117.206 -1.062 RESID 116 (K): HA 3.700 3.700 4.083 -0.383 RESID 116 (K): C 177.652 177.652 178.470 -0.818 RESID 116 (K): CA 58.394 58.394 58.438 -0.044 RESID 116 (K): CB 32.527 32.527 32.358 0.169 RESID 116 (K): H 7.714 7.714 7.326 0.388 RESID 117 (S): N 111.789 111.789 115.576 -3.787 RESID 117 (S): HA 4.179 4.179 4.238 -0.059 RESID 117 (S): C 174.483 174.483 175.793 -1.310 RESID 117 (S): CA 60.912 60.912 60.402 0.510 RESID 117 (S): CB 64.232 64.232 63.068 1.165 RESID 117 (S): H 6.957 6.957 7.149 -0.192 RESID 118 (L): N 122.293 122.293 120.024 2.269 RESID 118 (L): HA 3.922 3.922 3.676 0.246 RESID 118 (L): C 175.730 175.730 175.275 0.455 RESID 118 (L): CA 52.214 52.214 53.173 -0.959 RESID 118 (L): CB 37.448 37.448 39.297 -1.849 RESID 118 (L): H 6.997 6.997 8.226 -1.229 RESID 119 (V): N 121.059 121.059 121.671 -0.612 RESID 119 (V): HA 3.627 3.627 3.762 -0.135 RESID 119 (V): C 178.697 178.697 177.360 1.337 RESID 119 (V): CA 64.919 64.919 64.102 0.817 RESID 119 (V): CB 31.382 31.382 32.526 -1.144 RESID 119 (V): H 7.347 7.347 7.302 0.045 RESID 120 (G): N 117.377 117.377 116.801 0.576 RESID 120 (G): C 174.517 174.517 173.547 0.970 RESID 120 (G): CA 44.888 44.888 44.612 0.276 RESID 120 (G): H 9.077 9.077 8.680 0.397 RESID 121 (V): N 122.254 122.254 121.846 0.408 RESID 121 (V): HA 3.762 3.762 3.879 -0.117 RESID 121 (V): C 175.966 175.966 175.641 0.325 RESID 121 (V): CA 64.117 64.117 63.594 0.523 RESID 121 (V): CB 31.611 31.611 32.330 -0.719 RESID 121 (V): H 7.316 7.316 7.573 -0.257 RESID 122 (Q): N 123.484 123.484 126.430 -2.946 RESID 122 (Q): HA 4.253 4.253 4.587 -0.334 RESID 122 (Q): C 174.854 174.854 175.500 -0.646 RESID 122 (Q): CA 56.105 56.105 54.703 1.402 RESID 122 (Q): CB 31.039 31.039 29.659 1.380 RESID 122 (Q): H 8.678 8.678 8.442 0.236 RESID 123 (K): N 117.871 117.871 118.493 -0.622 RESID 123 (K): HA 4.310 4.310 4.496 -0.186 RESID 123 (K): C 173.000 173.000 173.654 -0.654 RESID 123 (K): CA 53.358 53.358 56.462 -3.104 RESID 123 (K): CB 34.816 34.816 35.789 -0.973 RESID 123 (K): H 6.726 6.726 7.802 -1.076 RESID 124 (Y): N 123.352 123.352 121.831 1.521 RESID 124 (Y): HA 5.899 5.899 5.858 0.041 RESID 124 (Y): C 175.663 175.663 174.074 1.589 RESID 124 (Y): CA 54.846 54.846 55.805 -0.959 RESID 124 (Y): CB 40.424 40.424 40.986 -0.562 RESID 124 (Y): H 8.441 8.441 8.078 0.363 RESID 125 (I): N 122.835 122.835 124.313 -1.478 RESID 125 (I): HA 4.402 4.402 4.618 -0.216 RESID 125 (I): C 174.348 174.348 173.951 0.397 RESID 125 (I): CA 59.882 59.882 60.305 -0.423 RESID 125 (I): CB 42.256 42.256 42.235 0.021 RESID 125 (I): H 9.123 9.123 9.323 -0.200 RESID 126 (Q): N 126.869 126.869 129.070 -2.201 RESID 126 (Q): HA 4.877 4.877 4.778 0.099 RESID 126 (Q): C 174.146 174.146 174.247 -0.101 RESID 126 (Q): CA 55.075 55.075 55.381 -0.306 RESID 126 (Q): CB 29.551 29.551 30.183 -0.632 RESID 126 (Q): H 8.916 8.916 8.745 0.171 RESID 127 (A): N 127.414 127.414 129.300 -1.886 RESID 127 (A): HA 4.963 4.963 4.637 0.326 RESID 127 (A): C 176.539 176.539 176.975 -0.436 RESID 127 (A): CA 50.954 50.954 50.836 0.118 RESID 127 (A): CB 21.882 21.882 20.632 1.250 RESID 127 (A): H 8.829 8.829 9.006 -0.177 RESID 128 (T): N 112.753 112.753 115.128 -2.375 RESID 128 (T): HA 3.994 3.994 4.415 -0.421 RESID 128 (T): C 172.933 172.933 173.970 -1.037 RESID 128 (T): CA 60.912 60.912 62.590 -1.678 RESID 128 (T): CB 70.527 70.527 69.186 1.341 RESID 128 (T): H 9.350 9.350 8.665 0.685 RESID 129 (D): N 118.551 118.551 116.272 2.279 RESID 129 (D): HA 4.578 4.578 4.254 0.324 RESID 129 (D): C 176.573 176.573 175.334 1.239 RESID 129 (D): CA 53.015 53.015 52.816 0.198 RESID 129 (D): CB 43.744 43.744 41.495 2.249 RESID 129 (D): H 7.602 7.602 7.175 0.427 RESID 130 (L): N 122.387 122.387 119.591 2.796 RESID 130 (L): HA 3.977 3.977 3.803 0.174 RESID 130 (L): C 179.202 179.202 177.998 1.204 RESID 130 (L): CA 58.051 58.051 56.908 1.143 RESID 130 (L): CB 41.569 41.569 42.220 -0.651 RESID 130 (L): H 8.910 8.910 8.193 0.717 RESID 131 (S): N 116.410 116.410 114.486 1.924 RESID 131 (S): HA 3.856 3.856 4.198 -0.342 RESID 131 (S): C 177.180 177.180 176.789 0.391 RESID 131 (S): CA 62.515 62.515 61.649 0.866 RESID 131 (S): CB 68.352 68.352 62.800 5.551 RESID 131 (S): H 8.645 8.645 8.654 -0.009 RESID 132 (E): N 120.840 120.840 119.421 1.419 RESID 132 (E): HA 4.070 4.070 4.160 -0.090 RESID 132 (E): C 175.427 175.427 176.098 -0.671 RESID 132 (E): CA 57.021 57.021 57.797 -0.776 RESID 132 (E): CB 31.039 31.039 29.432 1.607 RESID 132 (E): H 7.749 7.749 7.599 0.150 RESID 133 (A): N 117.182 117.182 119.173 -1.991 RESID 133 (A): HA 4.351 4.351 4.524 -0.173 RESID 133 (A): C 175.730 175.730 177.187 -1.457 RESID 133 (A): CA 50.382 50.382 51.031 -0.649 RESID 133 (A): CB 20.279 20.279 19.134 1.145 RESID 133 (A): H 7.347 7.347 6.853 0.494 RESID 134 (S): N 115.197 115.197 116.392 -1.195 RESID 134 (S): HA 4.185 4.185 4.395 -0.210 RESID 134 (S): C 173.067 173.067 175.413 -2.346 RESID 134 (S): CA 58.509 58.509 58.049 0.460 RESID 134 (S): CB 64.690 64.690 63.917 0.773 RESID 134 (S): H 7.061 7.061 7.234 -0.173 RESID 135 (R): N 122.190 122.190 124.925 -2.735 RESID 135 (R): HA 4.185 4.185 3.992 0.193 RESID 135 (R): C 177.888 177.888 177.995 -0.107 RESID 135 (R): CA 60.111 60.111 59.125 0.986 RESID 135 (R): CB 29.551 29.551 29.921 -0.370 RESID 135 (R): H 8.961 8.961 8.839 0.122 RESID 136 (E): N 115.480 115.480 120.154 -4.674 RESID 136 (E): HA 3.795 3.795 4.021 -0.226 RESID 136 (E): C 178.865 178.865 177.727 1.138 RESID 136 (E): CA 59.997 59.997 59.129 0.868 RESID 136 (E): CB 28.749 28.749 29.160 -0.411 RESID 136 (E): H 8.588 8.588 8.707 -0.119 RESID 137 (A): N 123.947 123.947 120.668 3.279 RESID 137 (A): HA 3.922 3.922 4.118 -0.196 RESID 137 (A): C 181.191 181.191 179.470 1.721 RESID 137 (A): CA 54.846 54.846 54.249 0.597 RESID 137 (A): CB 18.334 18.334 18.505 -0.171 RESID 137 (A): H 7.578 7.578 7.519 0.059 RESID 138 (V): N 119.326 119.326 118.490 0.836 RESID 138 (V): HA 3.905 3.905 3.497 0.408 RESID 138 (V): C 177.584 177.584 177.428 0.156 RESID 138 (V): CA 66.635 66.635 66.130 0.505 RESID 138 (V): CB 31.039 31.039 31.902 -0.863 RESID 138 (V): H 8.108 8.108 7.621 0.487 RESID 139 (E): N 119.418 119.418 118.971 0.447 RESID 139 (E): HA 4.071 4.071 3.881 0.190 RESID 139 (E): C 178.157 178.157 178.104 0.053 RESID 139 (E): CA 60.569 60.569 59.197 1.372 RESID 139 (E): CB 29.093 29.093 28.627 0.466 RESID 139 (E): H 8.248 8.248 7.765 0.483 RESID 140 (E): N 116.410 116.410 119.376 -2.966 RESID 140 (E): HA 3.731 3.731 4.003 -0.272 RESID 140 (E): C 179.202 179.202 178.835 0.367 RESID 140 (E): CA 59.424 59.424 58.865 0.559 RESID 140 (E): CB 29.093 29.093 29.129 -0.036 RESID 140 (E): H 7.305 7.305 7.817 -0.512 RESID 141 (K): N 118.210 118.210 118.595 -0.385 RESID 141 (K): HA 3.930 3.930 4.009 -0.079 RESID 141 (K): C 179.607 179.607 178.467 1.140 RESID 141 (K): CA 58.394 58.394 58.761 -0.367 RESID 141 (K): CB 32.183 32.183 32.224 -0.041 RESID 141 (K): H 7.292 7.292 7.396 -0.104 RESID 142 (L): N 119.472 119.472 116.063 3.409 RESID 142 (L): HA 3.680 3.680 4.401 -0.721 RESID 142 (L): C 178.663 178.663 179.425 -0.762 RESID 142 (L): CA 57.364 57.364 56.744 0.620 RESID 142 (L): CB 40.424 40.424 41.500 -1.076 RESID 142 (L): H 8.112 8.112 7.244 0.868 RESID 143 (R): N 117.384 117.384 118.600 -1.216 RESID 143 (R): HA 3.960 3.960 4.100 -0.140 RESID 143 (R): C 177.989 177.989 177.551 0.438 RESID 143 (R): CA 58.051 58.051 58.504 -0.453 RESID 143 (R): CB 30.695 30.695 29.613 1.083 RESID 143 (R): H 7.832 7.832 8.580 -0.748 RESID 144 (A): N 121.192 121.192 120.302 0.890 RESID 144 (A): HA 4.081 4.081 4.317 -0.236 RESID 144 (A): C 178.697 178.697 178.918 -0.221 RESID 144 (A): CA 53.930 53.930 53.853 0.077 RESID 144 (A): CB 18.791 18.791 18.172 0.619 RESID 144 (A): H 7.284 7.284 7.598 -0.314 RESID 145 (T): N 109.503 109.503 114.370 -4.867 RESID 145 (T): HA 4.270 4.270 4.220 0.050 RESID 145 (T): C 174.787 174.787 175.630 -0.843 RESID 145 (T): CA 61.828 61.828 65.676 -3.848 RESID 145 (T): CB 68.925 68.925 69.131 -0.206 RESID 145 (T): H 7.690 7.690 7.522 0.168 RESID 146 (D): N 122.786 122.786 120.298 2.488 RESID 146 (D): HA 4.544 4.544 4.489 0.055 RESID 146 (D): C 176.000 176.000 175.495 0.505 RESID 146 (D): CA 54.732 54.732 55.852 -1.120 RESID 146 (D): CB 41.111 41.111 40.914 0.197 RESID 146 (D): H 7.873 7.873 7.759 0.114 RESID 147 (R): N 120.926 120.926 119.345 1.581 RESID 147 (R): HA 4.270 4.270 4.320 -0.050 RESID 147 (R): C 175.427 175.427 175.029 0.398 RESID 147 (R): CA 56.105 56.105 55.856 0.249 RESID 147 (R): CB 30.695 30.695 29.319 1.377 RESID 147 (R): H 8.048 8.048 7.325 0.723 N HA C CA CB H RESID 3 (S): -2.917 0.038 -0.539 -1.399 0.703 -0.539 RESID 4 (G): -0.055 ----- 0.241 0.747 ----- 0.337 RESID 5 (V): -5.508 -0.054 0.108 0.691 0.194 0.009 RESID 6 (T): -6.017 -0.042 0.077 -1.727 1.182 -0.413 RESID 7 (V): -5.851 0.000 0.557 -0.227 1.700 -0.070 RESID 8 (S): 1.260 -0.261 0.843 0.989 -0.445 0.583 RESID 9 (D): 3.228 -0.141 0.217 0.484 -0.678 0.142 RESID 10 (V): -1.568 0.344 1.843 -1.211 -0.110 -0.116 RESID 11 (C): 3.434 -0.561 -0.622 2.094 -0.018 -0.026 RESID 12 (K): -4.094 -0.247 0.265 -0.268 -0.762 -0.799 RESID 13 (T): 3.486 -0.155 0.669 -0.116 -0.990 -0.222 RESID 14 (T): -1.303 0.163 0.435 -0.464 -6.041 0.418 RESID 15 (Y): -1.341 0.027 -0.022 0.044 0.208 -0.606 RESID 16 (E): 1.408 -0.163 -0.239 0.729 -0.225 0.105 RESID 17 (E): -2.427 0.098 0.429 -0.123 -0.183 0.234 RESID 18 (I): -1.746 -0.436 0.111 2.464 0.466 -0.478 RESID 19 (K): 2.149 -0.398 -0.820 0.756 1.018 0.395 RESID 20 (K): -2.999 -0.112 -0.120 0.070 -0.723 1.158 RESID 21 (D): -4.289 -0.054 -0.370 0.672 0.804 -1.666 RESID 22 (K): 2.287 -0.097 0.409 -0.358 -1.430 -0.638 RESID 23 (K): -3.754 -0.515 -1.517 1.913 1.585 -0.114 RESID 24 (H): -8.423 -0.691 0.411 -4.457 3.630 -2.001 RESID 25 (R): -3.030 0.161 -1.980 -2.279 -0.582 0.191 RESID 26 (Y): -3.571 -0.124 -0.889 -0.231 0.065 -0.819 RESID 27 (V): -5.030 -0.022 0.269 -0.623 0.596 0.388 RESID 28 (I): -4.174 0.571 1.066 -1.340 -1.019 -0.195 RESID 29 (F): -0.628 0.587 -0.886 -0.474 1.601 0.378 RESID 30 (Y): -0.303 0.601 3.213 -2.288 -1.609 0.242 RESID 31 (I): -3.256 -0.163 -0.625 1.755 -1.380 1.309 RESID 32 (R): 2.049 -0.312 1.098 -0.591 0.095 -0.149 RESID 33 (D): 1.720 -0.001 -2.054 -0.217 0.044 0.069 RESID 34 (E): -2.822 0.834 -0.183 0.541 -0.258 -0.195 RESID 35 (K): 1.557 0.062 1.377 0.825 1.366 0.022 RESID 36 (Q): 1.884 0.205 0.111 0.627 0.494 -0.455 RESID 37 (I): 7.470 -0.208 -1.858 0.727 -0.613 0.287 RESID 38 (D): 1.896 -0.084 0.736 -0.305 0.425 0.391 RESID 39 (V): 1.540 -0.802 -0.212 1.971 -1.581 0.159 RESID 40 (E): 3.513 -0.296 -0.501 1.084 0.882 0.733 RESID 41 (T): -6.641 -0.288 -0.894 -0.863 1.773 -0.438 RESID 42 (V): 2.204 -0.758 -0.168 0.951 -0.958 -0.266 RESID 43 (A): -0.174 -0.079 2.282 -0.727 -0.877 -0.261 RESID 44 (D): 2.544 -0.534 -1.568 1.003 -0.488 -0.015 RESID 45 (R): 1.171 -0.690 -0.121 0.346 1.415 -0.424 RESID 46 (N): -3.540 -0.016 0.051 -1.017 -1.317 0.635 RESID 47 (A): 0.455 -0.656 -0.649 1.547 1.185 0.233 RESID 48 (E): -5.958 0.463 1.147 -0.392 2.465 -0.386 RESID 49 (Y): 4.080 -0.295 -1.213 0.612 0.043 0.887 RESID 50 (D): -4.600 -0.227 0.161 -1.394 -0.659 -0.591 RESID 51 (Q): 0.911 -0.206 -1.187 -0.033 0.224 -1.061 RESID 52 (F): 0.431 -0.805 -1.521 -0.445 -0.344 -1.546 RESID 53 (L): -3.586 -0.567 1.467 -1.772 -0.403 -1.002 RESID 54 (E): 0.455 -0.239 0.705 -0.011 -0.138 -1.074 RESID 55 (D): 0.732 -0.049 0.792 -0.011 -0.698 0.191 RESID 56 (I): 7.459 -0.295 -2.886 0.940 -0.917 0.977 RESID 57 (Q): -5.533 0.363 1.282 -1.434 3.205 -1.196 RESID 58 (K): 4.606 -0.223 -1.021 1.137 -0.021 -0.898 RESID 59 (C): -1.559 -0.054 0.102 -1.441 -1.449 0.002 RESID 60 (G): 1.422 ----- ----- -2.615 ----- 0.418 RESID 61 (P): ----- -0.332 -0.333 0.319 -1.034 ----- RESID 62 (G): 0.488 ----- 1.003 1.124 ----- -0.130 RESID 63 (E): 2.396 -0.233 -0.525 0.679 1.220 -0.320 RESID 64 (C): -7.726 -0.914 -0.809 -0.934 2.669 -1.682 RESID 65 (R): -3.259 0.044 0.853 -1.352 7.508 -0.561 RESID 66 (Y): -6.423 0.180 1.491 0.055 0.750 0.513 RESID 67 (G): 0.674 ----- -1.471 0.833 ----- 0.309 RESID 68 (L): 4.413 0.348 -0.634 -0.238 1.844 0.676 RESID 69 (F): -0.646 -0.490 -0.431 0.503 0.639 -0.775 RESID 70 (D): -1.236 -0.304 -1.691 0.365 -2.818 -1.048 RESID 71 (F): 6.276 -0.477 0.756 2.269 0.653 0.877 RESID 72 (E): 4.112 0.423 -0.372 -1.072 2.377 -0.596 RESID 73 (Y): -6.455 -0.249 -1.837 -1.123 -1.407 0.772 RESID 74 (M): -6.036 -0.276 1.218 -1.003 -1.753 0.404 RESID 75 (H): 6.727 -0.110 -0.161 1.162 1.231 0.900 RESID 76 (Q): 1.540 -0.209 -0.510 -0.714 1.254 -0.232 RESID 77 (C): -0.196 -0.304 -0.333 -0.028 -2.160 -0.263 RESID 78 (Q): 1.861 0.174 1.400 -0.100 0.223 -0.457 RESID 79 (G): 6.574 ----- -0.639 0.484 ----- 0.329 RESID 80 (T): -6.308 0.094 -0.243 -1.012 0.779 0.176 RESID 81 (S): -5.441 -0.536 0.215 -0.615 1.614 -0.338 RESID 82 (E): -2.817 0.108 -0.269 -0.695 0.902 -0.095 RESID 83 (S): 5.154 0.308 0.872 -0.252 2.372 -0.051 RESID 84 (S): 0.974 0.615 -1.145 -1.711 2.173 1.027 RESID 85 (K): -3.789 0.158 1.047 1.049 0.767 0.191 RESID 86 (K): 1.641 -0.033 -1.135 -1.488 0.451 0.485 RESID 87 (Q): -6.421 0.748 0.423 -0.451 2.231 -0.703 RESID 88 (K): 0.170 -0.075 -0.937 0.701 2.619 1.278 RESID 89 (L): -0.052 0.012 0.094 -0.075 1.351 -0.383 RESID 90 (F): -0.888 -0.190 -1.854 0.139 1.176 -0.113 RESID 91 (L): -3.153 0.215 -1.198 -0.558 1.537 -0.884 RESID 92 (M): 2.128 0.147 1.162 -0.875 3.078 0.762 RESID 93 (S): 3.002 -0.337 -1.387 -0.950 -1.443 -0.204 RESID 94 (W): -1.564 -0.233 -1.437 -0.959 1.688 -0.009 RESID 95 (C): -6.038 -0.009 ----- -1.832 ----- -1.746 RESID 96 (P): ----- -0.793 0.363 -1.381 -0.190 ----- RESID 97 (D): -4.779 -0.331 0.255 0.702 -0.028 -0.751 RESID 98 (T): -8.185 -0.554 0.899 -0.474 0.407 -1.170 RESID 99 (A): 1.301 -0.469 0.717 0.976 -1.275 0.099 RESID 100 (K): 0.131 -0.108 0.556 -0.144 0.287 -0.222 RESID 101 (V): -2.181 -0.324 0.405 1.521 -0.383 -0.050 RESID 102 (K): -0.635 -0.143 0.791 0.272 0.410 0.200 RESID 103 (K): -2.127 -0.058 -0.824 -1.359 -0.665 -0.916 RESID 104 (K): 0.569 -0.336 0.820 2.055 0.062 -0.432 RESID 105 (M): -2.112 -0.272 0.917 1.273 -0.255 0.959 RESID 106 (L): 4.871 -0.145 0.992 0.324 1.941 -0.166 RESID 107 (Y): -0.090 -0.348 3.136 -1.360 -0.715 0.139 RESID 108 (S): 4.637 0.042 1.376 1.479 0.820 0.966 RESID 109 (S): -1.389 -0.029 -0.094 -0.301 0.093 0.077 RESID 110 (S): -3.660 0.345 -2.802 -1.922 0.041 -0.704 RESID 111 (F): -0.907 0.147 1.087 -3.619 -0.832 -1.007 RESID 112 (D): -2.425 -0.512 -0.254 1.000 -1.218 0.586 RESID 113 (A): -1.473 -0.228 0.525 0.031 -1.579 0.253 RESID 114 (L): 2.635 -0.174 0.573 -0.543 0.165 -1.564 RESID 115 (K): -0.706 -0.469 2.024 0.052 0.349 0.275 RESID 116 (K): -1.062 -0.383 -0.818 -0.044 0.169 0.388 RESID 117 (S): -3.787 -0.059 -1.310 0.510 1.165 -0.192 RESID 118 (L): 2.269 0.246 0.455 -0.959 -1.849 -1.229 RESID 119 (V): -0.612 -0.135 1.337 0.817 -1.144 0.045 RESID 120 (G): 0.576 ----- 0.970 0.276 ----- 0.397 RESID 121 (V): 0.408 -0.117 0.325 0.523 -0.719 -0.257 RESID 122 (Q): -2.946 -0.334 -0.646 1.402 1.380 0.236 RESID 123 (K): -0.622 -0.186 -0.654 -3.104 -0.973 -1.076 RESID 124 (Y): 1.521 0.041 1.589 -0.959 -0.562 0.363 RESID 125 (I): -1.478 -0.216 0.397 -0.423 0.021 -0.200 RESID 126 (Q): -2.201 0.099 -0.101 -0.306 -0.632 0.171 RESID 127 (A): -1.886 0.326 -0.436 0.118 1.250 -0.177 RESID 128 (T): -2.375 -0.421 -1.037 -1.678 1.341 0.685 RESID 129 (D): 2.279 0.324 1.239 0.198 2.249 0.427 RESID 130 (L): 2.796 0.174 1.204 1.143 -0.651 0.717 RESID 131 (S): 1.924 -0.342 0.391 0.866 5.551 -0.009 RESID 132 (E): 1.419 -0.090 -0.671 -0.776 1.607 0.150 RESID 133 (A): -1.991 -0.173 -1.457 -0.649 1.145 0.494 RESID 134 (S): -1.195 -0.210 -2.346 0.460 0.773 -0.173 RESID 135 (R): -2.735 0.193 -0.107 0.986 -0.370 0.122 RESID 136 (E): -4.674 -0.226 1.138 0.868 -0.411 -0.119 RESID 137 (A): 3.279 -0.196 1.721 0.597 -0.171 0.059 RESID 138 (V): 0.836 0.408 0.156 0.505 -0.863 0.487 RESID 139 (E): 0.447 0.190 0.053 1.372 0.466 0.483 RESID 140 (E): -2.966 -0.272 0.367 0.559 -0.036 -0.512 RESID 141 (K): -0.385 -0.079 1.140 -0.367 -0.041 -0.104 RESID 142 (L): 3.409 -0.721 -0.762 0.620 -1.076 0.868 RESID 143 (R): -1.216 -0.140 0.438 -0.453 1.083 -0.748 RESID 144 (A): 0.890 -0.236 -0.221 0.077 0.619 -0.314 RESID 145 (T): -4.867 0.050 -0.843 -3.848 -0.206 0.168 RESID 146 (D): 2.488 0.055 0.505 -1.120 0.197 0.114 RESID 147 (R): 1.581 -0.050 0.398 0.249 1.377 0.723 DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 144 Average Difference: 0.604 +/- 3.386 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 152 Average Difference: 0.112 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 144 Average Difference: -0.025 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 146 Average Difference: 0.115 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 139 Average Difference: -0.294 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 144 Average Difference: 0.079 +/- 0.646 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 121.660 4.360 RESID 2 (A): HA 4.207 4.207 4.179 0.028 RESID 2 (A): C 177.605 177.605 175.682 1.923 RESID 2 (A): CA 52.442 52.442 52.198 0.244 RESID 2 (A): CB 19.135 19.135 18.827 0.308 RESID 2 (A): H 8.306 8.306 8.103 0.203 RESID 3 (S): N 115.214 115.214 116.354 -1.140 RESID 3 (S): HA 4.282 4.282 4.781 -0.499 RESID 3 (S): C 174.965 174.965 174.579 0.386 RESID 3 (S): CA 58.165 58.165 57.460 0.705 RESID 3 (S): CB 64.003 64.003 63.131 0.872 RESID 3 (S): H 8.183 8.183 8.288 -0.105 RESID 4 (G): N 110.858 110.858 111.937 -1.079 RESID 4 (G): C 173.716 173.716 172.675 1.041 RESID 4 (G): CA 45.003 45.003 45.752 -0.749 RESID 4 (G): H 8.279 8.279 7.662 0.617 RESID 5 (V): N 119.961 119.961 121.930 -1.969 RESID 5 (V): HA 4.128 4.128 4.667 -0.539 RESID 5 (V): C 176.275 176.275 175.449 0.826 RESID 5 (V): CA 62.172 62.172 60.529 1.643 RESID 5 (V): CB 32.641 32.641 35.280 -2.639 RESID 5 (V): H 7.672 7.672 8.102 -0.430 RESID 6 (T): N 115.480 115.480 122.777 -7.297 RESID 6 (T): HA 4.487 4.487 4.533 -0.046 RESID 6 (T): C 173.252 173.252 173.132 0.120 RESID 6 (T): CA 59.882 59.882 61.683 -1.801 RESID 6 (T): CB 71.328 71.328 69.981 1.347 RESID 6 (T): H 7.756 7.756 8.212 -0.456 RESID 7 (V): N 120.262 120.262 124.471 -4.209 RESID 7 (V): HA 4.079 4.079 4.187 -0.108 RESID 7 (V): C 176.215 176.215 175.542 0.673 RESID 7 (V): CA 62.057 62.057 61.398 0.659 RESID 7 (V): CB 33.557 33.557 31.839 1.718 RESID 7 (V): H 8.447 8.447 8.477 -0.030 RESID 8 (S): N 124.247 124.247 123.211 1.036 RESID 8 (S): HA 4.271 4.271 4.507 -0.236 RESID 8 (S): C 175.892 175.892 175.560 0.332 RESID 8 (S): CA 58.738 58.738 58.832 -0.094 RESID 8 (S): CB 64.003 64.003 64.517 -0.515 RESID 8 (S): H 8.816 8.816 8.068 0.748 RESID 9 (D): N 125.176 125.176 124.713 0.463 RESID 9 (D): HA 4.309 4.309 4.435 -0.126 RESID 9 (D): C 178.492 178.492 177.623 0.869 RESID 9 (D): CA 57.937 57.937 56.660 1.277 RESID 9 (D): CB 40.195 40.195 40.755 -0.560 RESID 9 (D): H 9.033 9.033 8.955 0.078 RESID 10 (V): N 117.738 117.738 118.432 -0.694 RESID 10 (V): HA 4.094 4.094 3.773 0.321 RESID 10 (V): C 179.439 179.439 177.540 1.899 RESID 10 (V): CA 64.575 64.575 65.385 -0.810 RESID 10 (V): CB 31.496 31.496 31.366 0.129 RESID 10 (V): H 8.078 8.078 8.078 0.000 RESID 11 (C): N 121.775 121.775 118.521 3.254 RESID 11 (C): HA 3.914 3.914 4.426 -0.512 RESID 11 (C): C 176.094 176.094 176.583 -0.489 RESID 11 (C): CA 63.774 63.774 62.024 1.750 RESID 11 (C): CB 27.032 27.032 27.090 -0.058 RESID 11 (C): H 7.922 7.922 8.057 -0.135 RESID 12 (K): N 117.392 117.392 120.871 -3.479 RESID 12 (K): HA 3.914 3.914 4.119 -0.205 RESID 12 (K): C 179.097 179.097 178.291 0.806 RESID 12 (K): CA 59.768 59.768 60.369 -0.601 RESID 12 (K): CB 31.954 31.954 32.312 -0.358 RESID 12 (K): H 7.010 7.010 7.601 -0.591 RESID 13 (T): N 114.683 114.683 115.658 -0.975 RESID 13 (T): HA 3.951 3.951 3.988 -0.037 RESID 13 (T): C 177.424 177.424 176.798 0.626 RESID 13 (T): CA 66.063 66.063 66.925 -0.862 RESID 13 (T): CB 67.666 67.666 68.366 -0.700 RESID 13 (T): H 8.309 8.309 8.454 -0.145 RESID 14 (T): N 118.012 118.012 119.337 -1.325 RESID 14 (T): HA 4.015 4.015 3.451 0.564 RESID 14 (T): C 176.316 176.316 175.540 0.776 RESID 14 (T): CA 67.208 67.208 67.456 -0.248 RESID 14 (T): CB 62.515 62.515 68.713 -6.199 RESID 14 (T): H 8.138 8.138 7.568 0.570 RESID 15 (Y): N 120.840 120.840 122.221 -1.381 RESID 15 (Y): HA 4.137 4.137 4.004 0.133 RESID 15 (Y): C 177.081 177.081 176.989 0.092 RESID 15 (Y): CA 60.684 60.684 61.559 -0.875 RESID 15 (Y): CB 38.364 38.364 38.238 0.126 RESID 15 (Y): H 7.740 7.740 8.457 -0.717 RESID 16 (E): N 120.605 120.605 116.571 4.034 RESID 16 (E): HA 3.535 3.535 3.729 -0.194 RESID 16 (E): C 178.673 178.673 179.003 -0.330 RESID 16 (E): CA 59.997 59.997 58.908 1.089 RESID 16 (E): CB 28.749 28.749 29.073 -0.324 RESID 16 (E): H 8.182 8.182 8.309 -0.127 RESID 17 (E): N 117.384 117.384 120.181 -2.797 RESID 17 (E): HA 4.121 4.121 4.101 0.020 RESID 17 (E): C 179.399 179.399 178.840 0.559 RESID 17 (E): CA 58.852 58.852 58.592 0.260 RESID 17 (E): CB 29.436 29.436 29.843 -0.407 RESID 17 (E): H 7.839 7.839 7.525 0.314 RESID 18 (I): N 118.004 118.004 119.605 -1.601 RESID 18 (I): HA 3.533 3.533 3.819 -0.286 RESID 18 (I): C 177.081 177.081 176.007 1.074 RESID 18 (I): CA 66.292 66.292 63.999 2.293 RESID 18 (I): CB 38.478 38.478 38.094 0.384 RESID 18 (I): H 7.558 7.558 8.179 -0.621 RESID 19 (K): N 121.213 121.213 116.472 4.741 RESID 19 (K): HA 3.649 3.649 4.116 -0.467 RESID 19 (K): C 176.719 176.719 177.660 -0.941 RESID 19 (K): CA 59.081 59.081 57.998 1.083 RESID 19 (K): CB 33.213 33.213 32.229 0.984 RESID 19 (K): H 8.387 8.387 7.378 1.009 RESID 20 (K): N 115.307 115.307 118.266 -2.959 RESID 20 (K): HA 4.121 4.121 4.226 -0.105 RESID 20 (K): C 178.008 178.008 177.563 0.445 RESID 20 (K): CA 57.937 57.937 57.771 0.166 RESID 20 (K): CB 32.755 32.755 33.419 -0.663 RESID 20 (K): H 8.608 8.608 7.299 1.309 RESID 21 (D): N 113.556 113.556 118.044 -4.488 RESID 21 (D): HA 4.621 4.621 4.736 -0.115 RESID 21 (D): C 175.147 175.147 175.439 -0.292 RESID 21 (D): CA 54.732 54.732 53.828 0.904 RESID 21 (D): CB 42.713 42.713 42.386 0.327 RESID 21 (D): H 6.395 6.395 8.139 -1.744 RESID 22 (K): N 116.543 116.543 115.291 1.252 RESID 22 (K): HA 3.781 3.781 4.047 -0.266 RESID 22 (K): C 176.900 176.900 176.430 0.470 RESID 22 (K): CA 57.364 57.364 57.742 -0.378 RESID 22 (K): CB 28.864 28.864 30.404 -1.540 RESID 22 (K): H 7.402 7.402 8.164 -0.762 RESID 23 (K): N 114.417 114.417 116.815 -2.398 RESID 23 (K): HA 3.554 3.554 4.256 -0.702 RESID 23 (K): C 175.106 175.106 177.618 -2.512 RESID 23 (K): CA 58.623 58.623 56.258 2.365 RESID 23 (K): CB 34.015 34.015 32.477 1.538 RESID 23 (K): H 7.512 7.512 8.131 -0.619 RESID 24 (H): N 108.361 108.361 118.936 -10.575 RESID 24 (H): HA 3.788 3.788 4.566 -0.778 RESID 24 (H): C 175.308 175.308 174.851 0.457 RESID 24 (H): CA 51.298 51.298 56.170 -4.872 RESID 24 (H): CB 32.412 32.412 28.288 4.124 RESID 24 (H): H 6.099 6.099 8.374 -2.275 RESID 25 (R): N 120.707 120.707 121.033 -0.326 RESID 25 (R): HA 4.108 4.108 4.029 0.079 RESID 25 (R): C 173.091 173.091 175.677 -2.586 RESID 25 (R): CA 55.189 55.189 59.572 -4.383 RESID 25 (R): CB 30.581 30.581 31.169 -0.588 RESID 25 (R): H 8.066 8.066 7.861 0.205 RESID 26 (Y): N 106.634 106.634 116.222 -9.588 RESID 26 (Y): HA 5.066 5.066 4.966 0.100 RESID 26 (Y): C 172.224 172.224 173.190 -0.966 RESID 26 (Y): CA 54.732 54.732 55.382 -0.650 RESID 26 (Y): CB 41.111 41.111 40.426 0.685 RESID 26 (Y): H 6.515 6.515 8.113 -1.598 RESID 27 (V): N 116.941 116.941 127.761 -10.820 RESID 27 (V): HA 4.763 4.763 3.894 0.869 RESID 27 (V): C 173.514 173.514 173.771 -0.257 RESID 27 (V): CA 59.310 59.310 60.437 -1.127 RESID 27 (V): CB 36.189 36.189 32.859 3.330 RESID 27 (V): H 8.843 8.843 8.020 0.823 RESID 28 (I): N 125.708 125.708 127.996 -2.288 RESID 28 (I): HA 5.041 5.041 4.421 0.620 RESID 28 (I): C 175.590 175.590 175.080 0.510 RESID 28 (I): CA 58.394 58.394 59.706 -1.312 RESID 28 (I): CB 38.135 38.135 38.171 -0.036 RESID 28 (I): H 8.915 8.915 8.510 0.405 RESID 29 (F): N 125.649 125.649 127.470 -1.821 RESID 29 (F): HA 5.860 5.860 5.113 0.747 RESID 29 (F): C 173.958 173.958 175.246 -1.288 RESID 29 (F): CA 55.991 55.991 56.385 -0.394 RESID 29 (F): CB 42.599 42.599 40.358 2.241 RESID 29 (F): H 9.597 9.597 9.219 0.378 RESID 30 (Y): N 120.134 120.134 125.956 -5.822 RESID 30 (Y): HA 5.383 5.383 4.642 0.741 RESID 30 (Y): C 176.840 176.840 174.049 2.791 RESID 30 (Y): CA 54.503 54.503 56.996 -2.493 RESID 30 (Y): CB 42.027 42.027 41.194 0.833 RESID 30 (Y): H 9.556 9.556 8.971 0.585 RESID 31 (I): N 118.577 118.577 128.332 -9.755 RESID 31 (I): HA 4.081 4.081 4.295 -0.213 RESID 31 (I): C 174.562 174.562 174.878 -0.316 RESID 31 (I): CA 61.141 61.141 60.007 1.134 RESID 31 (I): CB 37.105 37.105 38.110 -1.005 RESID 31 (I): H 8.475 8.475 8.262 0.213 RESID 32 (R): N 132.544 132.544 130.809 1.735 RESID 32 (R): HA 4.257 4.257 4.558 -0.301 RESID 32 (R): C 176.557 176.557 175.697 0.860 RESID 32 (R): CA 55.304 55.304 57.158 -1.854 RESID 32 (R): CB 31.496 31.496 31.225 0.271 RESID 32 (R): H 8.994 8.994 9.232 -0.238 RESID 33 (D): N 128.042 128.042 123.381 4.661 RESID 33 (D): HA 4.257 4.257 4.420 -0.163 RESID 33 (D): C 173.615 173.615 175.490 -1.875 RESID 33 (D): CA 55.876 55.876 55.745 0.131 RESID 33 (D): CB 39.966 39.966 40.039 -0.073 RESID 33 (D): H 9.442 9.442 9.201 0.241 RESID 34 (E): N 108.952 108.952 112.954 -4.002 RESID 34 (E): HA 4.533 4.533 3.943 0.590 RESID 34 (E): C 174.844 174.844 175.362 -0.518 RESID 34 (E): CA 58.394 58.394 57.996 0.398 RESID 34 (E): CB 27.605 27.605 28.328 -0.723 RESID 34 (E): H 8.532 8.532 8.125 0.407 RESID 35 (K): N 114.285 114.285 111.475 2.810 RESID 35 (K): HA 4.533 4.533 4.513 0.020 RESID 35 (K): C 175.530 175.530 174.691 0.839 RESID 35 (K): CA 57.364 57.364 56.991 0.373 RESID 35 (K): CB 36.533 36.533 35.182 1.351 RESID 35 (K): H 7.911 7.911 8.179 -0.268 RESID 36 (Q): N 118.851 118.851 116.892 1.959 RESID 36 (Q): HA 5.027 5.027 4.901 0.126 RESID 36 (Q): C 174.139 174.139 174.404 -0.265 RESID 36 (Q): CA 54.503 54.503 53.742 0.761 RESID 36 (Q): CB 33.213 33.213 33.036 0.177 RESID 36 (Q): H 7.483 7.483 8.252 -0.769 RESID 37 (I): N 127.682 127.682 118.892 8.790 RESID 37 (I): HA 4.295 4.295 4.324 -0.029 RESID 37 (I): C 173.333 173.333 175.217 -1.884 RESID 37 (I): CA 62.286 62.286 61.793 0.493 RESID 37 (I): CB 38.021 38.021 38.905 -0.884 RESID 37 (I): H 9.208 9.208 8.930 0.278 RESID 38 (D): N 128.702 128.702 124.494 4.208 RESID 38 (D): HA 5.037 5.037 4.934 0.103 RESID 38 (D): C 175.147 175.147 174.336 0.811 RESID 38 (D): CA 51.870 51.870 53.354 -1.484 RESID 38 (D): CB 45.918 45.918 45.436 0.482 RESID 38 (D): H 9.380 9.380 8.349 1.031 RESID 39 (V): N 122.387 122.387 121.904 0.483 RESID 39 (V): HA 3.867 3.867 4.551 -0.684 RESID 39 (V): C 175.268 175.268 175.157 0.111 RESID 39 (V): CA 63.888 63.888 61.827 2.061 RESID 39 (V): CB 33.671 33.671 33.602 0.069 RESID 39 (V): H 8.769 8.769 8.584 0.185 RESID 40 (E): N 128.576 128.576 126.723 1.853 RESID 40 (E): HA 4.267 4.267 4.440 -0.173 RESID 40 (E): C 175.711 175.711 176.282 -0.571 RESID 40 (E): CA 57.708 57.708 56.540 1.168 RESID 40 (E): CB 32.755 32.755 31.811 0.944 RESID 40 (E): H 9.512 9.512 8.552 0.960 RESID 41 (T): N 111.962 111.962 116.847 -4.885 RESID 41 (T): HA 4.423 4.423 4.533 -0.110 RESID 41 (T): C 171.559 171.559 172.236 -0.677 RESID 41 (T): CA 61.256 61.256 61.643 -0.387 RESID 41 (T): CB 71.901 71.901 71.016 0.885 RESID 41 (T): H 7.277 7.277 7.641 -0.364 RESID 42 (V): N 123.660 123.660 125.618 -1.958 RESID 42 (V): HA 4.243 4.243 4.269 -0.026 RESID 42 (V): C 173.877 173.877 173.608 0.269 RESID 42 (V): CA 60.684 60.684 60.243 0.441 RESID 42 (V): CB 34.015 34.015 34.008 0.007 RESID 42 (V): H 8.264 8.264 8.522 -0.258 RESID 43 (A): N 126.970 126.970 131.750 -4.780 RESID 43 (A): HA 4.436 4.436 4.880 -0.444 RESID 43 (A): C 176.759 176.759 175.582 1.177 RESID 43 (A): CA 50.153 50.153 50.100 0.053 RESID 43 (A): CB 20.737 20.737 21.032 -0.295 RESID 43 (A): H 7.420 7.420 8.938 -1.518 RESID 44 (D): N 120.831 120.831 124.965 -4.134 RESID 44 (D): HA 4.575 4.575 5.004 -0.429 RESID 44 (D): C 175.771 175.771 177.743 -1.972 RESID 44 (D): CA 54.159 54.159 52.636 1.523 RESID 44 (D): CB 41.798 41.798 42.882 -1.084 RESID 44 (D): H 8.285 8.285 8.693 -0.408 RESID 45 (R): N 118.015 118.015 117.116 0.899 RESID 45 (R): HA 3.560 3.560 4.208 -0.648 RESID 45 (R): C 175.764 175.764 177.706 -1.942 RESID 45 (R): CA 56.792 56.792 57.338 -0.546 RESID 45 (R): CB 30.008 30.008 29.579 0.429 RESID 45 (R): H 8.020 8.020 8.628 -0.608 RESID 46 (N): N 113.620 113.620 119.313 -5.693 RESID 46 (N): HA 4.654 4.654 4.479 0.175 RESID 46 (N): C 175.090 175.090 175.698 -0.608 RESID 46 (N): CA 52.900 52.900 55.166 -2.265 RESID 46 (N): CB 37.792 37.792 38.657 -0.865 RESID 46 (N): H 8.184 8.184 8.693 -0.509 RESID 47 (A): N 124.076 124.076 122.175 1.901 RESID 47 (A): HA 4.207 4.207 4.485 -0.278 RESID 47 (A): C 176.472 176.472 176.064 0.408 RESID 47 (A): CA 53.015 53.015 51.178 1.837 RESID 47 (A): CB 20.966 20.966 20.570 0.396 RESID 47 (A): H 7.515 7.515 7.837 -0.322 RESID 48 (E): N 117.871 117.871 119.910 -2.039 RESID 48 (E): HA 4.778 4.778 4.104 0.674 RESID 48 (E): C 178.259 178.259 176.445 1.814 RESID 48 (E): CA 54.732 54.732 54.256 0.476 RESID 48 (E): CB 32.755 32.755 31.227 1.528 RESID 48 (E): H 8.327 8.327 8.427 -0.100 RESID 49 (Y): N 122.704 122.704 118.066 4.638 RESID 49 (Y): HA 3.835 3.835 3.881 -0.046 RESID 49 (Y): C 176.809 176.809 177.573 -0.764 RESID 49 (Y): CA 62.744 62.744 61.956 0.788 RESID 49 (Y): CB 38.250 38.250 38.194 0.056 RESID 49 (Y): H 9.164 9.164 8.395 0.769 RESID 50 (D): N 114.152 114.152 118.131 -3.979 RESID 50 (D): HA 4.137 4.137 4.331 -0.194 RESID 50 (D): C 178.832 178.832 178.618 0.214 RESID 50 (D): CA 57.364 57.364 58.288 -0.924 RESID 50 (D): CB 39.737 39.737 40.277 -0.540 RESID 50 (D): H 8.516 8.516 8.662 -0.146 RESID 51 (Q): N 120.262 120.262 118.006 2.256 RESID 51 (Q): HA 3.912 3.912 4.067 -0.155 RESID 51 (Q): C 177.180 177.180 178.223 -1.043 RESID 51 (Q): CA 58.852 58.852 58.201 0.651 RESID 51 (Q): CB 28.864 28.864 28.503 0.360 RESID 51 (Q): H 7.290 7.290 7.600 -0.310 RESID 52 (F): N 121.864 121.864 119.866 1.998 RESID 52 (F): HA 3.247 3.247 4.203 -0.956 RESID 52 (F): C 175.697 175.697 177.510 -1.813 RESID 52 (F): CA 60.569 60.569 60.069 0.500 RESID 52 (F): CB 38.593 38.593 38.084 0.509 RESID 52 (F): H 6.926 6.926 7.309 -0.383 RESID 53 (L): N 116.512 116.512 117.950 -1.438 RESID 53 (L): HA 3.193 3.193 3.802 -0.609 RESID 53 (L): C 179.877 179.877 178.967 0.910 RESID 53 (L): CA 56.449 56.449 56.504 -0.055 RESID 53 (L): CB 41.340 41.340 40.206 1.134 RESID 53 (L): H 7.382 7.382 7.695 -0.313 RESID 54 (E): N 119.308 119.308 120.395 -1.087 RESID 54 (E): HA 3.658 3.658 3.919 -0.261 RESID 54 (E): C 179.371 179.371 178.659 0.712 RESID 54 (E): CA 59.244 59.244 59.476 -0.232 RESID 54 (E): CB 28.978 28.978 29.169 -0.191 RESID 54 (E): H 7.275 7.275 8.059 -0.784 RESID 55 (D): N 119.986 119.986 118.525 1.461 RESID 55 (D): HA 4.313 4.313 4.444 -0.131 RESID 55 (D): C 179.573 179.573 178.018 1.555 RESID 55 (D): CA 57.364 57.364 56.817 0.547 RESID 55 (D): CB 40.195 40.195 40.894 -0.699 RESID 55 (D): H 8.354 8.354 7.658 0.696 RESID 56 (I): N 121.615 121.615 117.959 3.656 RESID 56 (I): HA 3.473 3.473 3.650 -0.177 RESID 56 (I): C 173.674 173.674 177.551 -3.877 RESID 56 (I): CA 64.461 64.461 63.929 0.532 RESID 56 (I): CB 36.762 36.762 37.808 -1.046 RESID 56 (I): H 8.093 8.093 7.117 0.976 RESID 57 (Q): N 113.032 113.032 118.742 -5.710 RESID 57 (Q): HA 4.147 4.147 4.171 -0.024 RESID 57 (Q): C 178.899 178.899 177.070 1.829 RESID 57 (Q): CA 55.991 55.991 57.939 -1.948 RESID 57 (Q): CB 31.954 31.954 28.655 3.299 RESID 57 (Q): H 6.377 6.377 7.815 -1.438 RESID 58 (K): N 122.152 122.152 116.366 5.786 RESID 58 (K): HA 3.842 3.842 4.226 -0.384 RESID 58 (K): C 176.674 176.674 177.569 -0.895 RESID 58 (K): CA 59.424 59.424 57.559 1.865 RESID 58 (K): CB 32.069 32.069 32.175 -0.106 RESID 58 (K): H 7.280 7.280 7.769 -0.489 RESID 59 (C): N 116.543 116.543 118.782 -2.239 RESID 59 (C): HA 4.146 4.146 4.414 -0.268 RESID 59 (C): C 175.056 175.056 174.018 1.038 RESID 59 (C): CA 58.623 58.623 60.120 -1.496 RESID 59 (C): CB 26.918 26.918 29.512 -2.594 RESID 59 (C): H 7.784 7.784 7.619 0.165 RESID 60 (G): N 109.550 109.550 104.840 4.710 RESID 60 (G): CA 42.318 42.318 44.761 -2.443 RESID 60 (G): H 7.542 7.542 7.341 0.201 RESID 61 (P): HA 4.228 4.228 4.564 -0.336 RESID 61 (P): C 177.079 177.079 178.151 -1.072 RESID 61 (P): CA 64.117 64.117 64.124 -0.007 RESID 61 (P): CB 31.496 31.496 32.412 -0.916 RESID 62 (G): N 106.490 106.490 107.559 -1.069 RESID 62 (G): C 174.011 174.011 173.033 0.978 RESID 62 (G): CA 45.117 45.117 44.472 0.645 RESID 62 (G): H 8.479 8.479 8.568 -0.089 RESID 63 (E): N 119.465 119.465 114.556 4.909 RESID 63 (E): HA 4.298 4.298 4.560 -0.262 RESID 63 (E): C 173.775 173.775 173.780 -0.005 RESID 63 (E): CA 54.961 54.961 55.074 -0.113 RESID 63 (E): CB 33.557 33.557 31.788 1.769 RESID 63 (E): H 7.001 7.001 7.511 -0.510 RESID 64 (C): N 111.402 111.402 119.665 -8.263 RESID 64 (C): HA 4.509 4.509 4.819 -0.310 RESID 64 (C): C 173.371 173.371 174.132 -0.761 RESID 64 (C): CA 55.647 55.647 56.214 -0.567 RESID 64 (C): CB 31.267 31.267 32.041 -0.774 RESID 64 (C): H 6.622 6.622 8.649 -2.027 RESID 65 (R): N 117.835 117.835 118.762 -0.927 RESID 65 (R): HA 4.674 4.674 4.202 0.472 RESID 65 (R): C 174.820 174.820 175.345 -0.525 RESID 65 (R): CA 53.587 53.587 53.166 0.421 RESID 65 (R): CB 39.737 39.737 32.026 7.711 RESID 65 (R): H 8.621 8.621 8.455 0.166 RESID 66 (Y): N 114.314 114.314 117.433 -3.119 RESID 66 (Y): HA 6.075 6.075 5.031 1.044 RESID 66 (Y): C 176.068 176.068 176.157 -0.089 RESID 66 (Y): CA 54.846 54.846 56.348 -1.502 RESID 66 (Y): CB 41.798 41.798 41.047 0.751 RESID 66 (Y): H 8.256 8.256 8.502 -0.246 RESID 67 (G): N 107.717 107.717 106.403 1.314 RESID 67 (G): C 170.135 170.135 171.680 -1.545 RESID 67 (G): CA 45.575 45.575 44.776 0.798 RESID 67 (G): H 9.831 9.831 8.862 0.969 RESID 68 (L): N 127.494 127.494 124.959 2.535 RESID 68 (L): HA 5.494 5.494 5.548 -0.054 RESID 68 (L): C 173.674 173.674 174.583 -0.909 RESID 68 (L): CA 53.324 53.324 53.645 -0.321 RESID 68 (L): CB 47.177 47.177 44.956 2.220 RESID 68 (L): H 9.391 9.391 8.214 1.177 RESID 69 (F): N 126.775 126.775 129.003 -2.228 RESID 69 (F): HA 4.503 4.503 5.882 -1.379 RESID 69 (F): C 172.629 172.629 173.978 -1.349 RESID 69 (F): CA 56.334 56.334 54.871 1.463 RESID 69 (F): CB 43.744 43.744 43.425 0.319 RESID 69 (F): H 8.017 8.017 9.755 -1.738 RESID 70 (D): N 126.639 126.639 129.228 -2.589 RESID 70 (D): HA 4.791 4.791 5.560 -0.769 RESID 70 (D): C 172.764 172.764 174.926 -2.162 RESID 70 (D): CA 53.129 53.129 52.565 0.564 RESID 70 (D): CB 40.653 40.653 42.854 -2.201 RESID 70 (D): H 7.087 7.087 9.003 -1.916 RESID 71 (F): N 129.107 129.107 121.808 7.299 RESID 71 (F): HA 4.696 4.696 5.278 -0.582 RESID 71 (F): C 174.315 174.315 173.803 0.512 RESID 71 (F): CA 58.852 58.852 55.952 2.900 RESID 71 (F): CB 42.713 42.713 42.303 0.410 RESID 71 (F): H 8.656 8.656 7.967 0.689 RESID 72 (E): N 126.483 126.483 123.297 3.186 RESID 72 (E): HA 5.151 5.151 4.696 0.455 RESID 72 (E): C 175.090 175.090 175.196 -0.106 RESID 72 (E): CA 54.732 54.732 55.340 -0.608 RESID 72 (E): CB 31.840 31.840 29.529 2.311 RESID 72 (E): H 8.134 8.134 8.797 -0.663 RESID 73 (Y): N 120.527 120.527 127.167 -6.640 RESID 73 (Y): HA 4.675 4.675 4.919 -0.244 RESID 73 (Y): C 172.966 172.966 174.517 -1.551 RESID 73 (Y): CA 55.991 55.991 57.825 -1.834 RESID 73 (Y): CB 39.509 39.509 41.025 -1.516 RESID 73 (Y): H 8.504 8.504 8.799 -0.295 RESID 74 (M): N 118.604 118.604 126.192 -7.588 RESID 74 (M): HA 4.729 4.729 5.084 -0.355 RESID 74 (M): C 176.000 176.000 174.454 1.546 RESID 74 (M): CA 53.930 53.930 54.004 -0.074 RESID 74 (M): CB 32.412 32.412 33.075 -0.663 RESID 74 (M): H 8.752 8.752 8.413 0.339 RESID 75 (H): N 123.810 123.810 121.804 2.006 RESID 75 (H): HA 4.675 4.675 4.973 -0.298 RESID 75 (H): C 174.112 174.112 173.999 0.113 RESID 75 (H): CA 55.762 55.762 54.659 1.103 RESID 75 (H): CB 32.755 32.755 31.491 1.264 RESID 75 (H): H 8.902 8.902 8.543 0.359 RESID 76 (Q): N 125.324 125.324 123.170 2.154 RESID 76 (Q): HA 4.296 4.296 4.555 -0.259 RESID 76 (Q): C 175.056 175.056 176.006 -0.950 RESID 76 (Q): CA 55.189 55.189 55.548 -0.359 RESID 76 (Q): CB 29.551 29.551 28.519 1.032 RESID 76 (Q): H 8.292 8.292 8.839 -0.547 RESID 77 (C): N 123.013 123.013 125.735 -2.722 RESID 77 (C): HA 4.296 4.296 4.860 -0.564 RESID 77 (C): C 174.719 174.719 175.137 -0.418 RESID 77 (C): CA 58.738 58.738 59.037 -0.299 RESID 77 (C): CB 27.948 27.948 27.915 0.033 RESID 77 (C): H 8.420 8.420 8.830 -0.410 RESID 78 (Q): N 123.960 123.960 127.077 -3.117 RESID 78 (Q): HA 4.100 4.100 3.996 0.104 RESID 78 (Q): C 176.910 176.910 175.092 1.818 RESID 78 (Q): CA 57.021 57.021 57.073 -0.052 RESID 78 (Q): CB 28.635 28.635 27.460 1.175 RESID 78 (Q): H 8.658 8.658 8.756 -0.098 RESID 79 (G): N 111.173 111.173 105.330 5.843 RESID 79 (G): C 174.315 174.315 175.160 -0.845 RESID 79 (G): CA 45.460 45.460 45.187 0.273 RESID 79 (G): H 8.636 8.636 7.995 0.641 RESID 80 (T): N 111.761 111.761 117.591 -5.830 RESID 80 (T): HA 4.483 4.483 4.270 0.213 RESID 80 (T): C 174.483 174.483 174.496 -0.013 RESID 80 (T): CA 60.912 60.912 63.344 -2.432 RESID 80 (T): CB 70.413 70.413 69.667 0.746 RESID 80 (T): H 7.730 7.730 7.638 0.092 RESID 81 (S): N 116.277 116.277 121.500 -5.223 RESID 81 (S): HA 3.810 3.810 4.281 -0.471 RESID 81 (S): C 174.517 174.517 174.866 -0.349 RESID 81 (S): CA 58.738 58.738 58.711 0.027 RESID 81 (S): CB 63.545 63.545 62.637 0.908 RESID 81 (S): H 8.312 8.312 8.787 -0.475 RESID 82 (E): N 121.911 121.911 124.367 -2.456 RESID 82 (E): HA 4.249 4.249 4.319 -0.070 RESID 82 (E): C 176.202 176.202 176.552 -0.350 RESID 82 (E): CA 56.449 56.449 56.839 -0.390 RESID 82 (E): CB 30.695 30.695 29.994 0.701 RESID 82 (E): H 8.058 8.058 8.534 -0.476 RESID 83 (S): N 117.340 117.340 113.391 3.949 RESID 83 (S): HA 4.292 4.292 3.976 0.316 RESID 83 (S): C 174.146 174.146 173.319 0.827 RESID 83 (S): CA 58.165 58.165 58.755 -0.590 RESID 83 (S): CB 64.461 64.461 62.054 2.407 RESID 83 (S): H 8.355 8.355 8.350 0.005 RESID 84 (S): N 117.340 117.340 116.099 1.241 RESID 84 (S): HA 4.734 4.734 4.140 0.594 RESID 84 (S): C 173.236 173.236 174.066 -0.830 RESID 84 (S): CA 57.708 57.708 59.333 -1.625 RESID 84 (S): CB 64.919 64.919 62.883 2.037 RESID 84 (S): H 8.435 8.435 7.944 0.491 RESID 85 (K): N 123.283 123.283 127.685 -4.402 RESID 85 (K): HA 4.455 4.455 4.514 -0.059 RESID 85 (K): C 176.236 176.236 176.107 0.129 RESID 85 (K): CA 56.677 56.677 56.227 0.450 RESID 85 (K): CB 32.755 32.755 33.598 -0.843 RESID 85 (K): H 8.274 8.274 8.330 -0.056 RESID 86 (K): N 125.176 125.176 126.268 -1.092 RESID 86 (K): HA 4.305 4.305 4.613 -0.308 RESID 86 (K): C 174.753 174.753 175.177 -0.424 RESID 86 (K): CA 54.388 54.388 54.522 -0.134 RESID 86 (K): CB 34.358 34.358 36.155 -1.797 RESID 86 (K): H 8.590 8.590 8.769 -0.179 RESID 87 (Q): N 118.903 118.903 122.666 -3.763 RESID 87 (Q): HA 5.169 5.169 4.332 0.837 RESID 87 (Q): C 175.562 175.562 175.065 0.497 RESID 87 (Q): CA 54.617 54.617 55.689 -1.072 RESID 87 (Q): CB 30.695 30.695 28.027 2.668 RESID 87 (Q): H 7.946 7.946 8.577 -0.631 RESID 88 (K): N 124.114 124.114 126.112 -1.998 RESID 88 (K): HA 4.638 4.638 4.281 0.357 RESID 88 (K): C 174.449 174.449 174.303 0.146 RESID 88 (K): CA 55.418 55.418 54.622 0.796 RESID 88 (K): CB 36.876 36.876 34.041 2.835 RESID 88 (K): H 9.258 9.258 8.603 0.655 RESID 89 (L): N 123.968 123.968 123.983 -0.015 RESID 89 (L): HA 5.120 5.120 5.342 -0.222 RESID 89 (L): C 176.843 176.843 176.114 0.729 RESID 89 (L): CA 54.617 54.617 53.893 0.724 RESID 89 (L): CB 43.972 43.972 43.074 0.898 RESID 89 (L): H 8.318 8.318 8.408 -0.090 RESID 90 (F): N 118.366 118.366 121.892 -3.526 RESID 90 (F): HA 5.447 5.447 5.452 -0.005 RESID 90 (F): C 171.786 171.786 174.606 -2.820 RESID 90 (F): CA 55.189 55.189 56.377 -1.188 RESID 90 (F): CB 43.286 43.286 42.577 0.709 RESID 90 (F): H 8.465 8.465 9.507 -1.042 RESID 91 (L): N 121.719 121.719 126.121 -4.402 RESID 91 (L): HA 5.505 5.505 5.270 0.235 RESID 91 (L): C 174.449 174.449 175.338 -0.889 RESID 91 (L): CA 52.900 52.900 53.903 -1.003 RESID 91 (L): CB 47.177 47.177 44.675 2.502 RESID 91 (L): H 8.437 8.437 9.583 -1.146 RESID 92 (M): N 126.389 126.389 125.560 0.829 RESID 92 (M): HA 6.176 6.176 6.091 0.085 RESID 92 (M): C 176.169 176.169 175.717 0.452 RESID 92 (M): CA 53.015 53.015 53.749 -0.734 RESID 92 (M): CB 39.623 39.623 34.696 4.927 RESID 92 (M): H 10.273 10.273 9.387 0.886 RESID 93 (S): N 120.841 120.841 120.795 0.046 RESID 93 (S): HA 4.885 4.885 5.094 -0.209 RESID 93 (S): C 172.225 172.225 174.104 -1.879 RESID 93 (S): CA 56.563 56.563 58.452 -1.889 RESID 93 (S): CB 63.545 63.545 63.736 -0.191 RESID 93 (S): H 9.038 9.038 8.740 0.298 RESID 94 (W): N 129.918 129.918 129.650 0.268 RESID 94 (W): HA 5.147 5.147 5.065 0.082 RESID 94 (W): C 173.270 173.270 176.157 -2.887 RESID 94 (W): CA 54.961 54.961 58.422 -3.461 RESID 94 (W): CB 30.695 30.695 29.863 0.832 RESID 94 (W): H 9.001 9.001 8.835 0.166 RESID 95 (C): N 122.538 122.538 125.675 -3.137 RESID 95 (C): HA 4.821 4.821 4.792 0.029 RESID 95 (C): CA 53.813 53.813 56.305 -2.492 RESID 95 (C): H 7.319 7.319 9.201 -1.882 RESID 96 (P): HA 3.819 3.819 4.607 -0.788 RESID 96 (P): C 177.888 177.888 176.900 0.988 RESID 96 (P): CA 61.828 61.828 63.044 -1.216 RESID 96 (P): CB 31.840 31.840 32.155 -0.315 RESID 97 (D): N 118.960 118.960 123.063 -4.103 RESID 97 (D): HA 4.058 4.058 4.428 -0.370 RESID 97 (D): C 176.809 176.809 176.572 0.237 RESID 97 (D): CA 56.906 56.906 56.490 0.415 RESID 97 (D): CB 40.882 40.882 40.880 0.002 RESID 97 (D): H 8.040 8.040 8.890 -0.850 RESID 98 (T): N 104.267 104.267 114.679 -10.412 RESID 98 (T): HA 3.856 3.856 4.372 -0.516 RESID 98 (T): C 174.921 174.921 173.720 1.201 RESID 98 (T): CA 61.599 61.599 62.316 -0.717 RESID 98 (T): CB 68.925 68.925 68.193 0.732 RESID 98 (T): H 6.917 6.917 8.129 -1.212 RESID 99 (A): N 125.807 125.807 123.370 2.437 RESID 99 (A): HA 4.016 4.016 4.510 -0.494 RESID 99 (A): C 177.045 177.045 176.587 0.458 RESID 99 (A): CA 52.099 52.099 50.957 1.142 RESID 99 (A): CB 19.020 19.020 20.382 -1.362 RESID 99 (A): H 7.496 7.496 7.230 0.266 RESID 100 (K): N 119.465 119.465 121.572 -2.107 RESID 100 (K): HA 4.085 4.085 4.151 -0.066 RESID 100 (K): C 178.832 178.832 177.933 0.899 RESID 100 (K): CA 56.334 56.334 56.642 -0.308 RESID 100 (K): CB 32.527 32.527 32.949 -0.422 RESID 100 (K): H 8.271 8.271 7.912 0.359 RESID 101 (V): N 123.351 123.351 125.292 -1.941 RESID 101 (V): HA 3.397 3.397 3.779 -0.382 RESID 101 (V): C 177.584 177.584 177.388 0.196 RESID 101 (V): CA 66.979 66.979 65.650 1.329 RESID 101 (V): CB 31.496 31.496 31.766 -0.270 RESID 101 (V): H 8.518 8.518 8.638 -0.120 RESID 102 (K): N 118.249 118.249 119.061 -0.812 RESID 102 (K): HA 3.931 3.931 4.206 -0.275 RESID 102 (K): C 179.540 179.540 178.332 1.208 RESID 102 (K): CA 59.882 59.882 58.465 1.417 RESID 102 (K): CB 32.298 32.298 31.868 0.430 RESID 102 (K): H 8.558 8.558 8.313 0.245 RESID 103 (K): N 118.668 118.668 121.009 -2.341 RESID 103 (K): HA 4.118 4.118 4.224 -0.106 RESID 103 (K): C 177.921 177.921 178.084 -0.163 RESID 103 (K): CA 58.394 58.394 59.288 -0.894 RESID 103 (K): CB 31.840 31.840 32.554 -0.714 RESID 103 (K): H 6.854 6.854 8.066 -1.212 RESID 104 (K): N 119.199 119.199 118.860 0.339 RESID 104 (K): HA 3.894 3.894 4.321 -0.427 RESID 104 (K): C 180.011 180.011 178.292 1.719 RESID 104 (K): CA 60.684 60.684 59.201 1.483 RESID 104 (K): CB 31.725 31.725 31.782 -0.057 RESID 104 (K): H 8.048 8.048 8.081 -0.033 RESID 105 (M): N 118.021 118.021 120.360 -2.339 RESID 105 (M): HA 4.121 4.121 4.372 -0.251 RESID 105 (M): C 178.899 178.899 177.570 1.329 RESID 105 (M): CA 58.509 58.509 57.504 1.005 RESID 105 (M): CB 32.069 32.069 32.359 -0.290 RESID 105 (M): H 8.546 8.546 7.736 0.810 RESID 106 (L): N 122.895 122.895 117.541 5.354 RESID 106 (L): HA 4.036 4.036 4.124 -0.088 RESID 106 (L): C 179.910 179.910 178.652 1.258 RESID 106 (L): CA 58.165 58.165 58.048 0.117 RESID 106 (L): CB 41.912 41.912 40.189 1.723 RESID 106 (L): H 7.674 7.674 7.550 0.124 RESID 107 (Y): N 119.036 119.036 121.399 -2.363 RESID 107 (Y): HA 4.034 4.034 4.195 -0.161 RESID 107 (Y): C 181.360 181.360 177.218 4.142 RESID 107 (Y): CA 60.912 60.912 60.618 0.294 RESID 107 (Y): CB 37.677 37.677 38.079 -0.402 RESID 107 (Y): H 8.669 8.669 8.814 -0.145 RESID 108 (S): N 118.372 118.372 115.421 2.951 RESID 108 (S): HA 4.324 4.324 3.489 0.835 RESID 108 (S): C 178.023 178.023 176.514 1.509 RESID 108 (S): CA 62.286 62.286 62.417 -0.131 RESID 108 (S): CB 63.545 63.545 62.605 0.940 RESID 108 (S): H 8.973 8.973 7.864 1.109 RESID 109 (S): N 116.727 116.727 117.421 -0.694 RESID 109 (S): HA 4.292 4.292 4.122 0.170 RESID 109 (S): C 176.405 176.405 176.508 -0.103 RESID 109 (S): CA 61.370 61.370 61.698 -0.328 RESID 109 (S): CB 63.202 63.202 63.099 0.103 RESID 109 (S): H 8.353 8.353 7.660 0.693 RESID 110 (S): N 115.229 115.229 117.698 -2.469 RESID 110 (S): HA 4.549 4.549 4.158 0.391 RESID 110 (S): C 172.899 172.899 175.943 -3.044 RESID 110 (S): CA 59.424 59.424 60.571 -1.147 RESID 110 (S): CB 62.973 62.973 62.628 0.345 RESID 110 (S): H 7.236 7.236 7.927 -0.691 RESID 111 (F): N 120.978 120.978 122.410 -1.432 RESID 111 (F): HA 4.015 4.015 3.833 0.182 RESID 111 (F): C 177.483 177.483 177.222 0.261 RESID 111 (F): CA 57.708 57.708 61.761 -4.053 RESID 111 (F): CB 38.364 38.364 38.680 -0.316 RESID 111 (F): H 7.069 7.069 8.467 -1.398 RESID 112 (D): N 116.485 116.485 118.362 -1.877 RESID 112 (D): HA 3.753 3.753 4.259 -0.506 RESID 112 (D): C 177.281 177.281 177.874 -0.593 RESID 112 (D): CA 57.479 57.479 56.072 1.407 RESID 112 (D): CB 40.424 40.424 40.917 -0.493 RESID 112 (D): H 8.305 8.305 7.661 0.644 RESID 113 (A): N 121.059 121.059 122.169 -1.110 RESID 113 (A): HA 3.753 3.753 4.035 -0.282 RESID 113 (A): C 180.416 180.416 179.665 0.751 RESID 113 (A): CA 54.846 54.846 54.937 -0.091 RESID 113 (A): CB 17.075 17.075 18.502 -1.427 RESID 113 (A): H 7.393 7.393 7.587 -0.194 RESID 114 (L): N 118.535 118.535 115.256 3.279 RESID 114 (L): HA 3.632 3.632 3.987 -0.355 RESID 114 (L): C 178.191 178.191 178.247 -0.056 RESID 114 (L): CA 56.906 56.906 57.186 -0.280 RESID 114 (L): CB 41.340 41.340 40.526 0.814 RESID 114 (L): H 6.647 6.647 8.161 -1.514 RESID 115 (K): N 117.340 117.340 118.892 -1.552 RESID 115 (K): HA 3.229 3.229 3.708 -0.479 RESID 115 (K): C 179.877 179.877 177.798 2.079 RESID 115 (K): CA 59.424 59.424 59.618 -0.194 RESID 115 (K): CB 31.954 31.954 31.683 0.271 RESID 115 (K): H 7.730 7.730 7.484 0.246 RESID 116 (K): N 116.144 116.144 118.763 -2.619 RESID 116 (K): HA 3.700 3.700 3.955 -0.255 RESID 116 (K): C 177.652 177.652 179.306 -1.654 RESID 116 (K): CA 58.394 58.394 59.094 -0.700 RESID 116 (K): CB 32.527 32.527 32.295 0.232 RESID 116 (K): H 7.714 7.714 7.297 0.417 RESID 117 (S): N 111.789 111.789 115.411 -3.622 RESID 117 (S): HA 4.179 4.179 4.091 0.088 RESID 117 (S): C 174.483 174.483 175.204 -0.721 RESID 117 (S): CA 60.912 60.912 60.922 -0.011 RESID 117 (S): CB 64.232 64.232 63.685 0.547 RESID 117 (S): H 6.957 6.957 7.412 -0.455 RESID 118 (L): N 122.293 122.293 119.870 2.423 RESID 118 (L): HA 3.922 3.922 4.061 -0.139 RESID 118 (L): C 175.730 175.730 175.599 0.131 RESID 118 (L): CA 52.214 52.214 53.510 -1.296 RESID 118 (L): CB 37.448 37.448 41.286 -3.838 RESID 118 (L): H 6.997 6.997 7.777 -0.780 RESID 119 (V): N 121.059 121.059 120.781 0.278 RESID 119 (V): HA 3.627 3.627 3.871 -0.244 RESID 119 (V): C 178.697 178.697 176.865 1.832 RESID 119 (V): CA 64.919 64.919 63.863 1.056 RESID 119 (V): CB 31.382 31.382 32.497 -1.115 RESID 119 (V): H 7.347 7.347 6.841 0.506 RESID 120 (G): N 117.377 117.377 116.225 1.152 RESID 120 (G): C 174.517 174.517 173.604 0.913 RESID 120 (G): CA 44.888 44.888 44.522 0.366 RESID 120 (G): H 9.077 9.077 8.711 0.366 RESID 121 (V): N 122.254 122.254 119.963 2.291 RESID 121 (V): HA 3.762 3.762 3.965 -0.203 RESID 121 (V): C 175.966 175.966 175.943 0.023 RESID 121 (V): CA 64.117 64.117 62.727 1.390 RESID 121 (V): CB 31.611 31.611 32.741 -1.130 RESID 121 (V): H 7.316 7.316 7.676 -0.360 RESID 122 (Q): N 123.484 123.484 125.824 -2.340 RESID 122 (Q): HA 4.253 4.253 4.350 -0.097 RESID 122 (Q): C 174.854 174.854 175.095 -0.241 RESID 122 (Q): CA 56.105 56.105 57.751 -1.646 RESID 122 (Q): CB 31.039 31.039 29.917 1.122 RESID 122 (Q): H 8.678 8.678 8.367 0.311 RESID 123 (K): N 117.871 117.871 119.729 -1.858 RESID 123 (K): HA 4.310 4.310 4.506 -0.196 RESID 123 (K): C 173.000 173.000 174.528 -1.528 RESID 123 (K): CA 53.358 53.358 55.309 -1.951 RESID 123 (K): CB 34.816 34.816 34.605 0.211 RESID 123 (K): H 6.726 6.726 7.623 -0.897 RESID 124 (Y): N 123.352 123.352 121.887 1.465 RESID 124 (Y): HA 5.899 5.899 5.735 0.164 RESID 124 (Y): C 175.663 175.663 175.234 0.429 RESID 124 (Y): CA 54.846 54.846 54.962 -0.116 RESID 124 (Y): CB 40.424 40.424 39.823 0.601 RESID 124 (Y): H 8.441 8.441 8.132 0.309 RESID 125 (I): N 122.835 122.835 123.816 -0.981 RESID 125 (I): HA 4.402 4.402 4.622 -0.220 RESID 125 (I): C 174.348 174.348 173.939 0.409 RESID 125 (I): CA 59.882 59.882 60.156 -0.274 RESID 125 (I): CB 42.256 42.256 41.689 0.567 RESID 125 (I): H 9.123 9.123 9.474 -0.351 RESID 126 (Q): N 126.869 126.869 128.161 -1.292 RESID 126 (Q): HA 4.877 4.877 4.774 0.103 RESID 126 (Q): C 174.146 174.146 174.277 -0.131 RESID 126 (Q): CA 55.075 55.075 55.333 -0.258 RESID 126 (Q): CB 29.551 29.551 30.362 -0.811 RESID 126 (Q): H 8.916 8.916 8.724 0.192 RESID 127 (A): N 127.414 127.414 129.261 -1.847 RESID 127 (A): HA 4.963 4.963 4.652 0.311 RESID 127 (A): C 176.539 176.539 176.919 -0.380 RESID 127 (A): CA 50.954 50.954 50.681 0.273 RESID 127 (A): CB 21.882 21.882 20.088 1.794 RESID 127 (A): H 8.829 8.829 8.965 -0.136 RESID 128 (T): N 112.753 112.753 115.877 -3.124 RESID 128 (T): HA 3.994 3.994 4.359 -0.365 RESID 128 (T): C 172.933 172.933 174.156 -1.223 RESID 128 (T): CA 60.912 60.912 63.056 -2.144 RESID 128 (T): CB 70.527 70.527 69.313 1.214 RESID 128 (T): H 9.350 9.350 8.638 0.712 RESID 129 (D): N 118.551 118.551 116.927 1.624 RESID 129 (D): HA 4.578 4.578 4.279 0.299 RESID 129 (D): C 176.573 176.573 175.680 0.893 RESID 129 (D): CA 53.015 53.015 52.993 0.022 RESID 129 (D): CB 43.744 43.744 41.080 2.664 RESID 129 (D): H 7.602 7.602 7.211 0.391 RESID 130 (L): N 122.387 122.387 121.932 0.455 RESID 130 (L): HA 3.977 3.977 4.478 -0.501 RESID 130 (L): C 179.202 179.202 178.384 0.818 RESID 130 (L): CA 58.051 58.051 57.481 0.570 RESID 130 (L): CB 41.569 41.569 42.368 -0.799 RESID 130 (L): H 8.910 8.910 8.507 0.403 RESID 131 (S): N 116.410 116.410 115.172 1.238 RESID 131 (S): HA 3.856 3.856 4.271 -0.415 RESID 131 (S): C 177.180 177.180 175.857 1.323 RESID 131 (S): CA 62.515 62.515 61.409 1.106 RESID 131 (S): CB 68.352 68.352 63.002 5.350 RESID 131 (S): H 8.645 8.645 8.549 0.096 RESID 132 (E): N 120.840 120.840 117.483 3.357 RESID 132 (E): HA 4.070 4.070 4.375 -0.305 RESID 132 (E): C 175.427 175.427 176.274 -0.847 RESID 132 (E): CA 57.021 57.021 55.898 1.123 RESID 132 (E): CB 31.039 31.039 29.649 1.390 RESID 132 (E): H 7.749 7.749 7.683 0.066 RESID 133 (A): N 117.182 117.182 120.592 -3.410 RESID 133 (A): HA 4.351 4.351 4.654 -0.303 RESID 133 (A): C 175.730 175.730 177.713 -1.983 RESID 133 (A): CA 50.382 50.382 51.443 -1.061 RESID 133 (A): CB 20.279 20.279 20.079 0.200 RESID 133 (A): H 7.347 7.347 7.404 -0.057 RESID 134 (S): N 115.197 115.197 115.161 0.036 RESID 134 (S): HA 4.185 4.185 4.440 -0.255 RESID 134 (S): C 173.067 173.067 175.876 -2.809 RESID 134 (S): CA 58.509 58.509 56.615 1.894 RESID 134 (S): CB 64.690 64.690 64.338 0.352 RESID 134 (S): H 7.061 7.061 7.722 -0.661 RESID 135 (R): N 122.190 122.190 125.247 -3.057 RESID 135 (R): HA 4.185 4.185 3.987 0.198 RESID 135 (R): C 177.888 177.888 177.743 0.145 RESID 135 (R): CA 60.111 60.111 58.626 1.485 RESID 135 (R): CB 29.551 29.551 29.453 0.098 RESID 135 (R): H 8.961 8.961 8.916 0.045 RESID 136 (E): N 115.480 115.480 119.653 -4.173 RESID 136 (E): HA 3.795 3.795 4.155 -0.360 RESID 136 (E): C 178.865 178.865 177.848 1.017 RESID 136 (E): CA 59.997 59.997 58.346 1.651 RESID 136 (E): CB 28.749 28.749 29.401 -0.652 RESID 136 (E): H 8.588 8.588 7.661 0.927 RESID 137 (A): N 123.947 123.947 122.327 1.620 RESID 137 (A): HA 3.922 3.922 4.244 -0.322 RESID 137 (A): C 181.191 181.191 179.456 1.735 RESID 137 (A): CA 54.846 54.846 54.341 0.505 RESID 137 (A): CB 18.334 18.334 18.551 -0.217 RESID 137 (A): H 7.578 7.578 7.557 0.021 RESID 138 (V): N 119.326 119.326 118.764 0.562 RESID 138 (V): HA 3.905 3.905 3.516 0.389 RESID 138 (V): C 177.584 177.584 177.610 -0.026 RESID 138 (V): CA 66.635 66.635 66.099 0.536 RESID 138 (V): CB 31.039 31.039 30.694 0.345 RESID 138 (V): H 8.108 8.108 8.346 -0.238 RESID 139 (E): N 119.418 119.418 119.756 -0.338 RESID 139 (E): HA 4.071 4.071 3.783 0.288 RESID 139 (E): C 178.157 178.157 178.028 0.129 RESID 139 (E): CA 60.569 60.569 59.932 0.637 RESID 139 (E): CB 29.093 29.093 28.961 0.132 RESID 139 (E): H 8.248 8.248 7.705 0.543 RESID 140 (E): N 116.410 116.410 116.404 0.006 RESID 140 (E): HA 3.731 3.731 3.989 -0.258 RESID 140 (E): C 179.202 179.202 178.443 0.759 RESID 140 (E): CA 59.424 59.424 59.116 0.308 RESID 140 (E): CB 29.093 29.093 29.105 -0.011 RESID 140 (E): H 7.305 7.305 8.192 -0.887 RESID 141 (K): N 118.210 118.210 116.887 1.323 RESID 141 (K): HA 3.930 3.930 4.158 -0.228 RESID 141 (K): C 179.607 179.607 177.939 1.668 RESID 141 (K): CA 58.394 58.394 58.200 0.194 RESID 141 (K): CB 32.183 32.183 31.819 0.364 RESID 141 (K): H 7.292 7.292 7.382 -0.090 RESID 142 (L): N 119.472 119.472 117.284 2.188 RESID 142 (L): HA 3.680 3.680 4.354 -0.674 RESID 142 (L): C 178.663 178.663 178.987 -0.324 RESID 142 (L): CA 57.364 57.364 57.013 0.351 RESID 142 (L): CB 40.424 40.424 41.509 -1.085 RESID 142 (L): H 8.112 8.112 7.620 0.492 RESID 143 (R): N 117.384 117.384 119.354 -1.970 RESID 143 (R): HA 3.960 3.960 4.090 -0.130 RESID 143 (R): C 177.989 177.989 178.288 -0.299 RESID 143 (R): CA 58.051 58.051 58.377 -0.326 RESID 143 (R): CB 30.695 30.695 29.309 1.386 RESID 143 (R): H 7.832 7.832 8.721 -0.889 RESID 144 (A): N 121.192 121.192 122.324 -1.132 RESID 144 (A): HA 4.081 4.081 4.252 -0.171 RESID 144 (A): C 178.697 178.697 177.882 0.815 RESID 144 (A): CA 53.930 53.930 53.818 0.112 RESID 144 (A): CB 18.791 18.791 18.585 0.205 RESID 144 (A): H 7.284 7.284 7.779 -0.495 RESID 145 (T): N 109.503 109.503 111.626 -2.123 RESID 145 (T): HA 4.270 4.270 4.546 -0.276 RESID 145 (T): C 174.787 174.787 173.254 1.533 RESID 145 (T): CA 61.828 61.828 61.618 0.210 RESID 145 (T): CB 68.925 68.925 69.847 -0.921 RESID 145 (T): H 7.690 7.690 7.591 0.099 RESID 146 (D): N 122.786 122.786 121.838 0.948 RESID 146 (D): HA 4.544 4.544 4.769 -0.225 RESID 146 (D): C 176.000 176.000 174.685 1.315 RESID 146 (D): CA 54.732 54.732 52.423 2.309 RESID 146 (D): CB 41.111 41.111 43.327 -2.216 RESID 146 (D): H 7.873 7.873 7.574 0.299 RESID 147 (R): N 120.926 120.926 120.305 0.621 RESID 147 (R): HA 4.270 4.270 4.510 -0.239 RESID 147 (R): C 175.427 175.427 175.542 -0.115 RESID 147 (R): CA 56.105 56.105 55.386 0.719 RESID 147 (R): CB 30.695 30.695 30.834 -0.139 RESID 147 (R): H 8.048 8.048 8.188 -0.140 N HA C CA CB H RESID 3 (S): -1.140 -0.499 0.386 0.705 0.872 -0.105 RESID 4 (G): -1.079 ----- 1.041 -0.749 ----- 0.617 RESID 5 (V): -1.969 -0.539 0.826 1.643 -2.639 -0.430 RESID 6 (T): -7.297 -0.046 0.120 -1.801 1.347 -0.456 RESID 7 (V): -4.209 -0.108 0.673 0.659 1.718 -0.030 RESID 8 (S): 1.036 -0.236 0.332 -0.094 -0.515 0.748 RESID 9 (D): 0.463 -0.126 0.869 1.277 -0.560 0.078 RESID 10 (V): -0.694 0.321 1.899 -0.810 0.129 0.000 RESID 11 (C): 3.254 -0.512 -0.489 1.750 -0.058 -0.135 RESID 12 (K): -3.479 -0.205 0.806 -0.601 -0.358 -0.591 RESID 13 (T): -0.975 -0.037 0.626 -0.862 -0.700 -0.145 RESID 14 (T): -1.325 0.564 0.776 -0.248 -6.199 0.570 RESID 15 (Y): -1.381 0.133 0.092 -0.875 0.126 -0.717 RESID 16 (E): 4.034 -0.194 -0.330 1.089 -0.324 -0.127 RESID 17 (E): -2.797 0.020 0.559 0.260 -0.407 0.314 RESID 18 (I): -1.601 -0.286 1.074 2.293 0.384 -0.621 RESID 19 (K): 4.741 -0.467 -0.941 1.083 0.984 1.009 RESID 20 (K): -2.959 -0.105 0.445 0.166 -0.663 1.309 RESID 21 (D): -4.488 -0.115 -0.292 0.904 0.327 -1.744 RESID 22 (K): 1.252 -0.266 0.470 -0.378 -1.540 -0.762 RESID 23 (K): -2.398 -0.702 -2.512 2.365 1.538 -0.619 RESID 24 (H): -10.575 -0.778 0.457 -4.872 4.124 -2.275 RESID 25 (R): -0.326 0.079 -2.586 -4.383 -0.588 0.205 RESID 26 (Y): -9.588 0.100 -0.966 -0.650 0.685 -1.598 RESID 27 (V): -10.820 0.869 -0.257 -1.127 3.330 0.823 RESID 28 (I): -2.288 0.620 0.510 -1.312 -0.036 0.405 RESID 29 (F): -1.821 0.747 -1.288 -0.394 2.241 0.378 RESID 30 (Y): -5.822 0.741 2.791 -2.493 0.833 0.585 RESID 31 (I): -9.755 -0.213 -0.316 1.134 -1.005 0.213 RESID 32 (R): 1.735 -0.301 0.860 -1.854 0.271 -0.238 RESID 33 (D): 4.661 -0.163 -1.875 0.131 -0.073 0.241 RESID 34 (E): -4.002 0.590 -0.518 0.398 -0.723 0.407 RESID 35 (K): 2.810 0.020 0.839 0.373 1.351 -0.268 RESID 36 (Q): 1.959 0.126 -0.265 0.761 0.177 -0.769 RESID 37 (I): 8.790 -0.029 -1.884 0.493 -0.884 0.278 RESID 38 (D): 4.208 0.103 0.811 -1.484 0.482 1.031 RESID 39 (V): 0.483 -0.684 0.111 2.061 0.069 0.185 RESID 40 (E): 1.853 -0.173 -0.571 1.168 0.944 0.960 RESID 41 (T): -4.885 -0.110 -0.677 -0.387 0.885 -0.364 RESID 42 (V): -1.958 -0.026 0.269 0.441 0.007 -0.258 RESID 43 (A): -4.780 -0.444 1.177 0.053 -0.295 -1.518 RESID 44 (D): -4.134 -0.429 -1.972 1.523 -1.084 -0.408 RESID 45 (R): 0.899 -0.648 -1.942 -0.546 0.429 -0.608 RESID 46 (N): -5.693 0.175 -0.608 -2.265 -0.865 -0.509 RESID 47 (A): 1.901 -0.278 0.408 1.837 0.396 -0.322 RESID 48 (E): -2.039 0.674 1.814 0.476 1.528 -0.100 RESID 49 (Y): 4.638 -0.046 -0.764 0.788 0.056 0.769 RESID 50 (D): -3.979 -0.194 0.214 -0.924 -0.540 -0.146 RESID 51 (Q): 2.256 -0.155 -1.043 0.651 0.360 -0.310 RESID 52 (F): 1.998 -0.956 -1.813 0.500 0.509 -0.383 RESID 53 (L): -1.438 -0.609 0.910 -0.055 1.134 -0.313 RESID 54 (E): -1.087 -0.261 0.712 -0.232 -0.191 -0.784 RESID 55 (D): 1.461 -0.131 1.555 0.547 -0.699 0.696 RESID 56 (I): 3.656 -0.177 -3.877 0.532 -1.046 0.976 RESID 57 (Q): -5.710 -0.024 1.829 -1.948 3.299 -1.438 RESID 58 (K): 5.786 -0.384 -0.895 1.865 -0.106 -0.489 RESID 59 (C): -2.239 -0.268 1.038 -1.496 -2.594 0.165 RESID 60 (G): 4.710 ----- ----- -2.443 ----- 0.201 RESID 61 (P): ----- -0.336 -1.072 -0.007 -0.916 ----- RESID 62 (G): -1.069 ----- 0.978 0.645 ----- -0.089 RESID 63 (E): 4.909 -0.262 -0.005 -0.113 1.769 -0.510 RESID 64 (C): -8.263 -0.310 -0.761 -0.567 -0.774 -2.027 RESID 65 (R): -0.927 0.472 -0.525 0.421 7.711 0.166 RESID 66 (Y): -3.119 1.044 -0.089 -1.502 0.751 -0.246 RESID 67 (G): 1.314 ----- -1.545 0.798 ----- 0.969 RESID 68 (L): 2.535 -0.054 -0.909 -0.321 2.220 1.177 RESID 69 (F): -2.228 -1.379 -1.349 1.463 0.319 -1.738 RESID 70 (D): -2.589 -0.769 -2.162 0.564 -2.201 -1.916 RESID 71 (F): 7.299 -0.582 0.512 2.900 0.410 0.689 RESID 72 (E): 3.186 0.455 -0.106 -0.608 2.311 -0.663 RESID 73 (Y): -6.640 -0.244 -1.551 -1.834 -1.516 -0.295 RESID 74 (M): -7.588 -0.355 1.546 -0.074 -0.663 0.339 RESID 75 (H): 2.006 -0.298 0.113 1.103 1.264 0.359 RESID 76 (Q): 2.154 -0.259 -0.950 -0.359 1.032 -0.547 RESID 77 (C): -2.722 -0.564 -0.418 -0.299 0.033 -0.410 RESID 78 (Q): -3.117 0.104 1.818 -0.052 1.175 -0.098 RESID 79 (G): 5.843 ----- -0.845 0.273 ----- 0.641 RESID 80 (T): -5.830 0.213 -0.013 -2.432 0.746 0.092 RESID 81 (S): -5.223 -0.471 -0.349 0.027 0.908 -0.475 RESID 82 (E): -2.456 -0.070 -0.350 -0.390 0.701 -0.476 RESID 83 (S): 3.949 0.316 0.827 -0.590 2.407 0.005 RESID 84 (S): 1.241 0.594 -0.830 -1.625 2.037 0.491 RESID 85 (K): -4.402 -0.059 0.129 0.450 -0.843 -0.056 RESID 86 (K): -1.092 -0.308 -0.424 -0.134 -1.797 -0.179 RESID 87 (Q): -3.763 0.837 0.497 -1.072 2.668 -0.631 RESID 88 (K): -1.998 0.357 0.146 0.796 2.835 0.655 RESID 89 (L): -0.015 -0.222 0.729 0.724 0.898 -0.090 RESID 90 (F): -3.526 -0.005 -2.820 -1.188 0.709 -1.042 RESID 91 (L): -4.402 0.235 -0.889 -1.003 2.502 -1.146 RESID 92 (M): 0.829 0.085 0.452 -0.734 4.927 0.886 RESID 93 (S): 0.046 -0.209 -1.879 -1.889 -0.191 0.298 RESID 94 (W): 0.268 0.082 -2.887 -3.461 0.832 0.166 RESID 95 (C): -3.137 0.029 ----- -2.492 ----- -1.882 RESID 96 (P): ----- -0.788 0.988 -1.216 -0.315 ----- RESID 97 (D): -4.103 -0.370 0.237 0.415 0.002 -0.850 RESID 98 (T): -10.412 -0.516 1.201 -0.717 0.732 -1.212 RESID 99 (A): 2.437 -0.494 0.458 1.142 -1.362 0.266 RESID 100 (K): -2.107 -0.066 0.899 -0.308 -0.422 0.359 RESID 101 (V): -1.941 -0.382 0.196 1.329 -0.270 -0.120 RESID 102 (K): -0.812 -0.275 1.208 1.417 0.430 0.245 RESID 103 (K): -2.341 -0.106 -0.163 -0.894 -0.714 -1.212 RESID 104 (K): 0.339 -0.427 1.719 1.483 -0.057 -0.033 RESID 105 (M): -2.339 -0.251 1.329 1.005 -0.290 0.810 RESID 106 (L): 5.354 -0.088 1.258 0.117 1.723 0.124 RESID 107 (Y): -2.363 -0.161 4.142 0.294 -0.402 -0.145 RESID 108 (S): 2.951 0.835 1.509 -0.131 0.940 1.109 RESID 109 (S): -0.694 0.170 -0.103 -0.328 0.103 0.693 RESID 110 (S): -2.469 0.391 -3.044 -1.147 0.345 -0.691 RESID 111 (F): -1.432 0.182 0.261 -4.053 -0.316 -1.398 RESID 112 (D): -1.877 -0.506 -0.593 1.407 -0.493 0.644 RESID 113 (A): -1.110 -0.282 0.751 -0.091 -1.427 -0.194 RESID 114 (L): 3.279 -0.355 -0.056 -0.280 0.814 -1.514 RESID 115 (K): -1.552 -0.479 2.079 -0.194 0.271 0.246 RESID 116 (K): -2.619 -0.255 -1.654 -0.700 0.232 0.417 RESID 117 (S): -3.622 0.088 -0.721 -0.011 0.547 -0.455 RESID 118 (L): 2.423 -0.139 0.131 -1.296 -3.838 -0.780 RESID 119 (V): 0.278 -0.244 1.832 1.056 -1.115 0.506 RESID 120 (G): 1.152 ----- 0.913 0.366 ----- 0.366 RESID 121 (V): 2.291 -0.203 0.023 1.390 -1.130 -0.360 RESID 122 (Q): -2.340 -0.097 -0.241 -1.646 1.122 0.311 RESID 123 (K): -1.858 -0.196 -1.528 -1.951 0.211 -0.897 RESID 124 (Y): 1.465 0.164 0.429 -0.116 0.601 0.309 RESID 125 (I): -0.981 -0.220 0.409 -0.274 0.567 -0.351 RESID 126 (Q): -1.292 0.103 -0.131 -0.258 -0.811 0.192 RESID 127 (A): -1.847 0.311 -0.380 0.273 1.794 -0.136 RESID 128 (T): -3.124 -0.365 -1.223 -2.144 1.214 0.712 RESID 129 (D): 1.624 0.299 0.893 0.022 2.664 0.391 RESID 130 (L): 0.455 -0.501 0.818 0.570 -0.799 0.403 RESID 131 (S): 1.238 -0.415 1.323 1.106 5.350 0.096 RESID 132 (E): 3.357 -0.305 -0.847 1.123 1.390 0.066 RESID 133 (A): -3.410 -0.303 -1.983 -1.061 0.200 -0.057 RESID 134 (S): 0.036 -0.255 -2.809 1.894 0.352 -0.661 RESID 135 (R): -3.057 0.198 0.145 1.485 0.098 0.045 RESID 136 (E): -4.173 -0.360 1.017 1.651 -0.652 0.927 RESID 137 (A): 1.620 -0.322 1.735 0.505 -0.217 0.021 RESID 138 (V): 0.562 0.389 -0.026 0.536 0.345 -0.238 RESID 139 (E): -0.338 0.288 0.129 0.637 0.132 0.543 RESID 140 (E): 0.006 -0.258 0.759 0.308 -0.011 -0.887 RESID 141 (K): 1.323 -0.228 1.668 0.194 0.364 -0.090 RESID 142 (L): 2.188 -0.674 -0.324 0.351 -1.085 0.492 RESID 143 (R): -1.970 -0.130 -0.299 -0.326 1.386 -0.889 RESID 144 (A): -1.132 -0.171 0.815 0.112 0.205 -0.495 RESID 145 (T): -2.123 -0.276 1.533 0.210 -0.921 0.099 RESID 146 (D): 0.948 -0.225 1.315 2.309 -2.216 0.299 RESID 147 (R): 0.621 -0.239 -0.115 0.719 -0.139 -0.140 DATA CS_STAT_INFO N RMS: 3.686 ppm Count: 144 Average Difference: 0.901 +/- 3.587 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 152 Average Difference: 0.106 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 144 Average Difference: -0.024 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 146 Average Difference: 0.078 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 139 Average Difference: -0.313 +/- 1.584 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 144 Average Difference: 0.117 +/- 0.709 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 124.625 1.395 RESID 2 (A): HA 4.207 4.207 4.384 -0.177 RESID 2 (A): C 177.605 177.605 177.252 0.353 RESID 2 (A): CA 52.442 52.442 52.635 -0.193 RESID 2 (A): CB 19.135 19.135 18.058 1.077 RESID 2 (A): H 8.306 8.306 8.096 0.210 RESID 3 (S): N 115.214 115.214 117.613 -2.399 RESID 3 (S): HA 4.282 4.282 4.600 -0.318 RESID 3 (S): C 174.965 174.965 173.877 1.088 RESID 3 (S): CA 58.165 58.165 57.416 0.749 RESID 3 (S): CB 64.003 64.003 65.434 -1.431 RESID 3 (S): H 8.183 8.183 7.960 0.223 RESID 4 (G): N 110.858 110.858 109.882 0.976 RESID 4 (G): C 173.716 173.716 174.053 -0.337 RESID 4 (G): CA 45.003 45.003 45.127 -0.124 RESID 4 (G): H 8.279 8.279 8.315 -0.036 RESID 5 (V): N 119.961 119.961 124.930 -4.969 RESID 5 (V): HA 4.128 4.128 4.456 -0.328 RESID 5 (V): C 176.275 176.275 176.174 0.101 RESID 5 (V): CA 62.172 62.172 61.858 0.314 RESID 5 (V): CB 32.641 32.641 32.704 -0.063 RESID 5 (V): H 7.672 7.672 8.062 -0.390 RESID 6 (T): N 115.480 115.480 124.447 -8.967 RESID 6 (T): HA 4.487 4.487 4.513 -0.026 RESID 6 (T): C 173.252 173.252 173.006 0.246 RESID 6 (T): CA 59.882 59.882 61.876 -1.994 RESID 6 (T): CB 71.328 71.328 70.424 0.904 RESID 6 (T): H 7.756 7.756 8.360 -0.604 RESID 7 (V): N 120.262 120.262 123.189 -2.927 RESID 7 (V): HA 4.079 4.079 4.147 -0.068 RESID 7 (V): C 176.215 176.215 175.792 0.423 RESID 7 (V): CA 62.057 62.057 61.902 0.155 RESID 7 (V): CB 33.557 33.557 32.776 0.781 RESID 7 (V): H 8.447 8.447 8.352 0.095 RESID 8 (S): N 124.247 124.247 122.147 2.100 RESID 8 (S): HA 4.271 4.271 4.573 -0.302 RESID 8 (S): C 175.892 175.892 175.071 0.821 RESID 8 (S): CA 58.738 58.738 58.126 0.612 RESID 8 (S): CB 64.003 64.003 64.469 -0.466 RESID 8 (S): H 8.816 8.816 8.268 0.548 RESID 9 (D): N 125.176 125.176 123.970 1.206 RESID 9 (D): HA 4.309 4.309 4.587 -0.278 RESID 9 (D): C 178.492 178.492 177.133 1.359 RESID 9 (D): CA 57.937 57.937 56.742 1.195 RESID 9 (D): CB 40.195 40.195 40.728 -0.533 RESID 9 (D): H 9.033 9.033 8.948 0.085 RESID 10 (V): N 117.738 117.738 118.306 -0.568 RESID 10 (V): HA 4.094 4.094 3.865 0.229 RESID 10 (V): C 179.439 179.439 177.701 1.738 RESID 10 (V): CA 64.575 64.575 65.095 -0.520 RESID 10 (V): CB 31.496 31.496 31.141 0.355 RESID 10 (V): H 8.078 8.078 8.186 -0.108 RESID 11 (C): N 121.775 121.775 117.411 4.364 RESID 11 (C): HA 3.914 3.914 4.502 -0.588 RESID 11 (C): C 176.094 176.094 176.314 -0.220 RESID 11 (C): CA 63.774 63.774 61.164 2.610 RESID 11 (C): CB 27.032 27.032 27.337 -0.305 RESID 11 (C): H 7.922 7.922 7.777 0.145 RESID 12 (K): N 117.392 117.392 121.172 -3.780 RESID 12 (K): HA 3.914 3.914 4.164 -0.250 RESID 12 (K): C 179.097 179.097 178.251 0.846 RESID 12 (K): CA 59.768 59.768 60.041 -0.273 RESID 12 (K): CB 31.954 31.954 32.550 -0.596 RESID 12 (K): H 7.010 7.010 7.803 -0.793 RESID 13 (T): N 114.683 114.683 112.876 1.807 RESID 13 (T): HA 3.951 3.951 4.219 -0.268 RESID 13 (T): C 177.424 177.424 176.812 0.612 RESID 13 (T): CA 66.063 66.063 65.729 0.334 RESID 13 (T): CB 67.666 67.666 68.143 -0.477 RESID 13 (T): H 8.309 8.309 8.024 0.285 RESID 14 (T): N 118.012 118.012 119.158 -1.146 RESID 14 (T): HA 4.015 4.015 4.217 -0.202 RESID 14 (T): C 176.316 176.316 175.911 0.405 RESID 14 (T): CA 67.208 67.208 66.193 1.015 RESID 14 (T): CB 62.515 62.515 68.768 -6.253 RESID 14 (T): H 8.138 8.138 7.566 0.572 RESID 15 (Y): N 120.840 120.840 123.029 -2.189 RESID 15 (Y): HA 4.137 4.137 4.098 0.039 RESID 15 (Y): C 177.081 177.081 177.313 -0.232 RESID 15 (Y): CA 60.684 60.684 61.781 -1.097 RESID 15 (Y): CB 38.364 38.364 38.379 -0.015 RESID 15 (Y): H 7.740 7.740 7.996 -0.256 RESID 16 (E): N 120.605 120.605 118.311 2.294 RESID 16 (E): HA 3.535 3.535 3.763 -0.228 RESID 16 (E): C 178.673 178.673 179.018 -0.345 RESID 16 (E): CA 59.997 59.997 59.734 0.263 RESID 16 (E): CB 28.749 28.749 29.257 -0.508 RESID 16 (E): H 8.182 8.182 8.665 -0.483 RESID 17 (E): N 117.384 117.384 119.688 -2.304 RESID 17 (E): HA 4.121 4.121 3.956 0.165 RESID 17 (E): C 179.399 179.399 178.973 0.426 RESID 17 (E): CA 58.852 58.852 58.990 -0.138 RESID 17 (E): CB 29.436 29.436 29.508 -0.072 RESID 17 (E): H 7.839 7.839 7.424 0.415 RESID 18 (I): N 118.004 118.004 119.578 -1.574 RESID 18 (I): HA 3.533 3.533 3.903 -0.370 RESID 18 (I): C 177.081 177.081 177.295 -0.214 RESID 18 (I): CA 66.292 66.292 63.871 2.421 RESID 18 (I): CB 38.478 38.478 38.164 0.314 RESID 18 (I): H 7.558 7.558 7.965 -0.407 RESID 19 (K): N 121.213 121.213 119.732 1.481 RESID 19 (K): HA 3.649 3.649 3.915 -0.266 RESID 19 (K): C 176.719 176.719 177.693 -0.974 RESID 19 (K): CA 59.081 59.081 58.833 0.248 RESID 19 (K): CB 33.213 33.213 32.520 0.693 RESID 19 (K): H 8.387 8.387 7.891 0.496 RESID 20 (K): N 115.307 115.307 117.119 -1.812 RESID 20 (K): HA 4.121 4.121 4.218 -0.097 RESID 20 (K): C 178.008 178.008 178.030 -0.022 RESID 20 (K): CA 57.937 57.937 58.194 -0.257 RESID 20 (K): CB 32.755 32.755 33.563 -0.808 RESID 20 (K): H 8.608 8.608 7.383 1.225 RESID 21 (D): N 113.556 113.556 117.331 -3.775 RESID 21 (D): HA 4.621 4.621 4.704 -0.083 RESID 21 (D): C 175.147 175.147 175.330 -0.183 RESID 21 (D): CA 54.732 54.732 53.543 1.189 RESID 21 (D): CB 42.713 42.713 41.669 1.044 RESID 21 (D): H 6.395 6.395 8.048 -1.653 RESID 22 (K): N 116.543 116.543 114.662 1.881 RESID 22 (K): HA 3.781 3.781 3.885 -0.104 RESID 22 (K): C 176.900 176.900 176.137 0.763 RESID 22 (K): CA 57.364 57.364 57.748 -0.384 RESID 22 (K): CB 28.864 28.864 30.160 -1.296 RESID 22 (K): H 7.402 7.402 8.043 -0.641 RESID 23 (K): N 114.417 114.417 117.433 -3.016 RESID 23 (K): HA 3.554 3.554 4.243 -0.689 RESID 23 (K): C 175.106 175.106 176.498 -1.392 RESID 23 (K): CA 58.623 58.623 56.552 2.071 RESID 23 (K): CB 34.015 34.015 32.749 1.266 RESID 23 (K): H 7.512 7.512 8.180 -0.668 RESID 24 (H): N 108.361 108.361 116.928 -8.567 RESID 24 (H): HA 3.788 3.788 4.575 -0.787 RESID 24 (H): C 175.308 175.308 175.331 -0.023 RESID 24 (H): CA 51.298 51.298 56.653 -5.355 RESID 24 (H): CB 32.412 32.412 30.055 2.357 RESID 24 (H): H 6.099 6.099 8.063 -1.964 RESID 25 (R): N 120.707 120.707 125.643 -4.936 RESID 25 (R): HA 4.108 4.108 4.123 -0.015 RESID 25 (R): C 173.091 173.091 175.299 -2.208 RESID 25 (R): CA 55.189 55.189 57.585 -2.396 RESID 25 (R): CB 30.581 30.581 31.601 -1.020 RESID 25 (R): H 8.066 8.066 7.980 0.086 RESID 26 (Y): N 106.634 106.634 109.810 -3.176 RESID 26 (Y): HA 5.066 5.066 5.398 -0.332 RESID 26 (Y): C 172.224 172.224 173.031 -0.807 RESID 26 (Y): CA 54.732 54.732 54.313 0.418 RESID 26 (Y): CB 41.111 41.111 40.423 0.688 RESID 26 (Y): H 6.515 6.515 7.413 -0.898 RESID 27 (V): N 116.941 116.941 120.578 -3.637 RESID 27 (V): HA 4.763 4.763 3.990 0.773 RESID 27 (V): C 173.514 173.514 173.083 0.431 RESID 27 (V): CA 59.310 59.310 59.400 -0.090 RESID 27 (V): CB 36.189 36.189 34.635 1.554 RESID 27 (V): H 8.843 8.843 7.822 1.021 RESID 28 (I): N 125.708 125.708 128.404 -2.696 RESID 28 (I): HA 5.041 5.041 4.352 0.689 RESID 28 (I): C 175.590 175.590 174.638 0.952 RESID 28 (I): CA 58.394 58.394 58.452 -0.058 RESID 28 (I): CB 38.135 38.135 36.925 1.210 RESID 28 (I): H 8.915 8.915 8.567 0.348 RESID 29 (F): N 125.649 125.649 127.365 -1.716 RESID 29 (F): HA 5.860 5.860 5.217 0.643 RESID 29 (F): C 173.958 173.958 174.768 -0.810 RESID 29 (F): CA 55.991 55.991 56.182 -0.191 RESID 29 (F): CB 42.599 42.599 40.295 2.304 RESID 29 (F): H 9.597 9.597 9.099 0.498 RESID 30 (Y): N 120.134 120.134 122.684 -2.550 RESID 30 (Y): HA 5.383 5.383 4.858 0.525 RESID 30 (Y): C 176.840 176.840 173.936 2.904 RESID 30 (Y): CA 54.503 54.503 56.052 -1.549 RESID 30 (Y): CB 42.027 42.027 43.363 -1.336 RESID 30 (Y): H 9.556 9.556 9.127 0.429 RESID 31 (I): N 118.577 118.577 122.852 -4.275 RESID 31 (I): HA 4.081 4.081 4.549 -0.468 RESID 31 (I): C 174.562 174.562 174.738 -0.176 RESID 31 (I): CA 61.141 61.141 59.185 1.956 RESID 31 (I): CB 37.105 37.105 38.338 -1.233 RESID 31 (I): H 8.475 8.475 7.766 0.709 RESID 32 (R): N 132.544 132.544 130.826 1.718 RESID 32 (R): HA 4.257 4.257 4.371 -0.114 RESID 32 (R): C 176.557 176.557 175.639 0.918 RESID 32 (R): CA 55.304 55.304 57.569 -2.265 RESID 32 (R): CB 31.496 31.496 30.813 0.683 RESID 32 (R): H 8.994 8.994 9.234 -0.240 RESID 33 (D): N 128.042 128.042 124.406 3.636 RESID 33 (D): HA 4.257 4.257 4.251 0.006 RESID 33 (D): C 173.615 173.615 175.498 -1.883 RESID 33 (D): CA 55.876 55.876 56.359 -0.483 RESID 33 (D): CB 39.966 39.966 40.169 -0.203 RESID 33 (D): H 9.442 9.442 9.244 0.198 RESID 34 (E): N 108.952 108.952 112.824 -3.872 RESID 34 (E): HA 4.533 4.533 3.758 0.775 RESID 34 (E): C 174.844 174.844 175.109 -0.265 RESID 34 (E): CA 58.394 58.394 57.844 0.550 RESID 34 (E): CB 27.605 27.605 27.897 -0.292 RESID 34 (E): H 8.532 8.532 7.996 0.536 RESID 35 (K): N 114.285 114.285 111.652 2.633 RESID 35 (K): HA 4.533 4.533 4.607 -0.074 RESID 35 (K): C 175.530 175.530 174.350 1.180 RESID 35 (K): CA 57.364 57.364 56.564 0.800 RESID 35 (K): CB 36.533 36.533 35.388 1.145 RESID 35 (K): H 7.911 7.911 8.125 -0.214 RESID 36 (Q): N 118.851 118.851 117.536 1.315 RESID 36 (Q): HA 5.027 5.027 4.721 0.306 RESID 36 (Q): C 174.139 174.139 174.251 -0.112 RESID 36 (Q): CA 54.503 54.503 54.037 0.466 RESID 36 (Q): CB 33.213 33.213 32.642 0.571 RESID 36 (Q): H 7.483 7.483 8.117 -0.634 RESID 37 (I): N 127.682 127.682 120.282 7.400 RESID 37 (I): HA 4.295 4.295 4.470 -0.175 RESID 37 (I): C 173.333 173.333 175.320 -1.987 RESID 37 (I): CA 62.286 62.286 62.212 0.074 RESID 37 (I): CB 38.021 38.021 38.322 -0.301 RESID 37 (I): H 9.208 9.208 9.015 0.193 RESID 38 (D): N 128.702 128.702 126.181 2.521 RESID 38 (D): HA 5.037 5.037 5.069 -0.032 RESID 38 (D): C 175.147 175.147 174.180 0.967 RESID 38 (D): CA 51.870 51.870 52.358 -0.488 RESID 38 (D): CB 45.918 45.918 45.381 0.537 RESID 38 (D): H 9.380 9.380 9.045 0.335 RESID 39 (V): N 122.387 122.387 121.951 0.436 RESID 39 (V): HA 3.867 3.867 4.700 -0.833 RESID 39 (V): C 175.268 175.268 175.525 -0.257 RESID 39 (V): CA 63.888 63.888 61.322 2.566 RESID 39 (V): CB 33.671 33.671 34.182 -0.511 RESID 39 (V): H 8.769 8.769 8.644 0.125 RESID 40 (E): N 128.576 128.576 126.148 2.428 RESID 40 (E): HA 4.267 4.267 4.497 -0.230 RESID 40 (E): C 175.711 175.711 176.367 -0.656 RESID 40 (E): CA 57.708 57.708 56.714 0.994 RESID 40 (E): CB 32.755 32.755 31.410 1.345 RESID 40 (E): H 9.512 9.512 8.716 0.796 RESID 41 (T): N 111.962 111.962 117.733 -5.771 RESID 41 (T): HA 4.423 4.423 4.543 -0.120 RESID 41 (T): C 171.559 171.559 172.089 -0.530 RESID 41 (T): CA 61.256 61.256 62.339 -1.083 RESID 41 (T): CB 71.901 71.901 70.201 1.700 RESID 41 (T): H 7.277 7.277 7.569 -0.292 RESID 42 (V): N 123.660 123.660 121.132 2.528 RESID 42 (V): HA 4.243 4.243 4.341 -0.098 RESID 42 (V): C 173.877 173.877 173.833 0.044 RESID 42 (V): CA 60.684 60.684 58.929 1.755 RESID 42 (V): CB 34.015 34.015 34.960 -0.945 RESID 42 (V): H 8.264 8.264 8.316 -0.052 RESID 43 (A): N 126.970 126.970 124.348 2.622 RESID 43 (A): HA 4.436 4.436 4.496 -0.060 RESID 43 (A): C 176.759 176.759 174.375 2.384 RESID 43 (A): CA 50.153 50.153 51.352 -1.199 RESID 43 (A): CB 20.737 20.737 21.801 -1.064 RESID 43 (A): H 7.420 7.420 7.675 -0.255 RESID 44 (D): N 120.831 120.831 117.855 2.976 RESID 44 (D): HA 4.575 4.575 4.959 -0.384 RESID 44 (D): C 175.771 175.771 177.396 -1.625 RESID 44 (D): CA 54.159 54.159 53.085 1.074 RESID 44 (D): CB 41.798 41.798 42.941 -1.143 RESID 44 (D): H 8.285 8.285 8.239 0.046 RESID 45 (R): N 118.015 118.015 117.377 0.638 RESID 45 (R): HA 3.560 3.560 4.206 -0.646 RESID 45 (R): C 175.764 175.764 177.063 -1.299 RESID 45 (R): CA 56.792 56.792 57.080 -0.288 RESID 45 (R): CB 30.008 30.008 29.483 0.525 RESID 45 (R): H 8.020 8.020 8.223 -0.203 RESID 46 (N): N 113.620 113.620 118.445 -4.825 RESID 46 (N): HA 4.654 4.654 4.580 0.074 RESID 46 (N): C 175.090 175.090 175.294 -0.204 RESID 46 (N): CA 52.900 52.900 54.875 -1.975 RESID 46 (N): CB 37.792 37.792 39.305 -1.513 RESID 46 (N): H 8.184 8.184 8.409 -0.225 RESID 47 (A): N 124.076 124.076 120.976 3.100 RESID 47 (A): HA 4.207 4.207 4.528 -0.321 RESID 47 (A): C 176.472 176.472 175.168 1.304 RESID 47 (A): CA 53.015 53.015 50.799 2.216 RESID 47 (A): CB 20.966 20.966 21.420 -0.454 RESID 47 (A): H 7.515 7.515 7.468 0.047 RESID 48 (E): N 117.871 117.871 118.202 -0.331 RESID 48 (E): HA 4.778 4.778 4.074 0.704 RESID 48 (E): C 178.259 178.259 176.125 2.134 RESID 48 (E): CA 54.732 54.732 54.057 0.675 RESID 48 (E): CB 32.755 32.755 31.192 1.563 RESID 48 (E): H 8.327 8.327 8.311 0.016 RESID 49 (Y): N 122.704 122.704 118.235 4.469 RESID 49 (Y): HA 3.835 3.835 4.102 -0.267 RESID 49 (Y): C 176.809 176.809 177.475 -0.666 RESID 49 (Y): CA 62.744 62.744 60.684 2.060 RESID 49 (Y): CB 38.250 38.250 37.465 0.785 RESID 49 (Y): H 9.164 9.164 7.984 1.181 RESID 50 (D): N 114.152 114.152 117.629 -3.477 RESID 50 (D): HA 4.137 4.137 4.214 -0.077 RESID 50 (D): C 178.832 178.832 178.183 0.649 RESID 50 (D): CA 57.364 57.364 58.242 -0.878 RESID 50 (D): CB 39.737 39.737 40.102 -0.365 RESID 50 (D): H 8.516 8.516 8.659 -0.143 RESID 51 (Q): N 120.262 120.262 118.407 1.855 RESID 51 (Q): HA 3.912 3.912 4.042 -0.130 RESID 51 (Q): C 177.180 177.180 178.423 -1.243 RESID 51 (Q): CA 58.852 58.852 58.048 0.804 RESID 51 (Q): CB 28.864 28.864 28.606 0.258 RESID 51 (Q): H 7.290 7.290 7.284 0.006 RESID 52 (F): N 121.864 121.864 120.190 1.674 RESID 52 (F): HA 3.247 3.247 4.257 -1.010 RESID 52 (F): C 175.697 175.697 177.962 -2.265 RESID 52 (F): CA 60.569 60.569 58.758 1.811 RESID 52 (F): CB 38.593 38.593 37.937 0.656 RESID 52 (F): H 6.926 6.926 7.139 -0.213 RESID 53 (L): N 116.512 116.512 119.706 -3.194 RESID 53 (L): HA 3.193 3.193 3.911 -0.718 RESID 53 (L): C 179.877 179.877 178.865 1.012 RESID 53 (L): CA 56.449 56.449 57.980 -1.531 RESID 53 (L): CB 41.340 41.340 41.218 0.122 RESID 53 (L): H 7.382 7.382 7.858 -0.476 RESID 54 (E): N 119.308 119.308 117.970 1.338 RESID 54 (E): HA 3.658 3.658 4.047 -0.389 RESID 54 (E): C 179.371 179.371 178.002 1.369 RESID 54 (E): CA 59.244 59.244 58.783 0.461 RESID 54 (E): CB 28.978 28.978 29.395 -0.417 RESID 54 (E): H 7.275 7.275 7.745 -0.470 RESID 55 (D): N 119.986 119.986 118.930 1.056 RESID 55 (D): HA 4.313 4.313 4.551 -0.238 RESID 55 (D): C 179.573 179.573 178.859 0.714 RESID 55 (D): CA 57.364 57.364 56.677 0.687 RESID 55 (D): CB 40.195 40.195 41.739 -1.544 RESID 55 (D): H 8.354 8.354 7.634 0.720 RESID 56 (I): N 121.615 121.615 117.034 4.581 RESID 56 (I): HA 3.473 3.473 3.840 -0.367 RESID 56 (I): C 173.674 173.674 178.024 -4.350 RESID 56 (I): CA 64.461 64.461 64.114 0.347 RESID 56 (I): CB 36.762 36.762 37.224 -0.462 RESID 56 (I): H 8.093 8.093 7.788 0.305 RESID 57 (Q): N 113.032 113.032 117.599 -4.567 RESID 57 (Q): HA 4.147 4.147 4.071 0.076 RESID 57 (Q): C 178.899 178.899 176.633 2.266 RESID 57 (Q): CA 55.991 55.991 57.789 -1.798 RESID 57 (Q): CB 31.954 31.954 28.394 3.560 RESID 57 (Q): H 6.377 6.377 7.714 -1.337 RESID 58 (K): N 122.152 122.152 118.230 3.922 RESID 58 (K): HA 3.842 3.842 4.191 -0.349 RESID 58 (K): C 176.674 176.674 177.448 -0.774 RESID 58 (K): CA 59.424 59.424 57.501 1.923 RESID 58 (K): CB 32.069 32.069 32.160 -0.091 RESID 58 (K): H 7.280 7.280 7.717 -0.437 RESID 59 (C): N 116.543 116.543 118.058 -1.515 RESID 59 (C): HA 4.146 4.146 4.396 -0.250 RESID 59 (C): C 175.056 175.056 174.973 0.083 RESID 59 (C): CA 58.623 58.623 59.616 -0.993 RESID 59 (C): CB 26.918 26.918 29.240 -2.322 RESID 59 (C): H 7.784 7.784 7.495 0.289 RESID 60 (G): N 109.550 109.550 107.713 1.837 RESID 60 (G): CA 42.318 42.318 45.424 -3.106 RESID 60 (G): H 7.542 7.542 7.576 -0.034 RESID 61 (P): HA 4.228 4.228 4.955 -0.727 RESID 61 (P): C 177.079 177.079 176.210 0.869 RESID 61 (P): CA 64.117 64.117 63.217 0.900 RESID 61 (P): CB 31.496 31.496 32.638 -1.142 RESID 62 (G): N 106.490 106.490 106.845 -0.355 RESID 62 (G): C 174.011 174.011 173.499 0.512 RESID 62 (G): CA 45.117 45.117 44.569 0.548 RESID 62 (G): H 8.479 8.479 7.960 0.519 RESID 63 (E): N 119.465 119.465 118.736 0.729 RESID 63 (E): HA 4.298 4.298 4.670 -0.372 RESID 63 (E): C 173.775 173.775 174.225 -0.450 RESID 63 (E): CA 54.961 54.961 54.048 0.913 RESID 63 (E): CB 33.557 33.557 33.034 0.523 RESID 63 (E): H 7.001 7.001 7.556 -0.555 RESID 64 (C): N 111.402 111.402 117.356 -5.954 RESID 64 (C): HA 4.509 4.509 5.246 -0.737 RESID 64 (C): C 173.371 173.371 174.216 -0.845 RESID 64 (C): CA 55.647 55.647 56.986 -1.339 RESID 64 (C): CB 31.267 31.267 30.297 0.970 RESID 64 (C): H 6.622 6.622 8.585 -1.963 RESID 65 (R): N 117.835 117.835 123.501 -5.666 RESID 65 (R): HA 4.674 4.674 5.425 -0.751 RESID 65 (R): C 174.820 174.820 174.895 -0.075 RESID 65 (R): CA 53.587 53.587 55.362 -1.775 RESID 65 (R): CB 39.737 39.737 34.784 4.953 RESID 65 (R): H 8.621 8.621 9.471 -0.850 RESID 66 (Y): N 114.314 114.314 120.367 -6.053 RESID 66 (Y): HA 6.075 6.075 5.713 0.362 RESID 66 (Y): C 176.068 176.068 174.795 1.273 RESID 66 (Y): CA 54.846 54.846 54.973 -0.127 RESID 66 (Y): CB 41.798 41.798 40.985 0.813 RESID 66 (Y): H 8.256 8.256 8.322 -0.066 RESID 67 (G): N 107.717 107.717 107.609 0.108 RESID 67 (G): C 170.135 170.135 171.794 -1.659 RESID 67 (G): CA 45.575 45.575 44.209 1.366 RESID 67 (G): H 9.831 9.831 8.968 0.863 RESID 68 (L): N 127.494 127.494 123.761 3.733 RESID 68 (L): HA 5.494 5.494 5.293 0.201 RESID 68 (L): C 173.674 173.674 174.466 -0.792 RESID 68 (L): CA 53.324 53.324 53.991 -0.667 RESID 68 (L): CB 47.177 47.177 44.373 2.804 RESID 68 (L): H 9.391 9.391 8.318 1.073 RESID 69 (F): N 126.775 126.775 127.590 -0.815 RESID 69 (F): HA 4.503 4.503 5.542 -1.039 RESID 69 (F): C 172.629 172.629 173.505 -0.876 RESID 69 (F): CA 56.334 56.334 56.255 0.079 RESID 69 (F): CB 43.744 43.744 42.718 1.026 RESID 69 (F): H 8.017 8.017 9.552 -1.535 RESID 70 (D): N 126.639 126.639 129.255 -2.616 RESID 70 (D): HA 4.791 4.791 5.221 -0.430 RESID 70 (D): C 172.764 172.764 174.530 -1.766 RESID 70 (D): CA 53.129 53.129 52.711 0.418 RESID 70 (D): CB 40.653 40.653 43.367 -2.714 RESID 70 (D): H 7.087 7.087 8.303 -1.216 RESID 71 (F): N 129.107 129.107 120.915 8.192 RESID 71 (F): HA 4.696 4.696 5.151 -0.455 RESID 71 (F): C 174.315 174.315 173.640 0.675 RESID 71 (F): CA 58.852 58.852 55.931 2.921 RESID 71 (F): CB 42.713 42.713 41.480 1.233 RESID 71 (F): H 8.656 8.656 7.577 1.079 RESID 72 (E): N 126.483 126.483 121.602 4.881 RESID 72 (E): HA 5.151 5.151 4.699 0.452 RESID 72 (E): C 175.090 175.090 174.808 0.282 RESID 72 (E): CA 54.732 54.732 55.316 -0.584 RESID 72 (E): CB 31.840 31.840 28.721 3.119 RESID 72 (E): H 8.134 8.134 8.898 -0.764 RESID 73 (Y): N 120.527 120.527 127.223 -6.696 RESID 73 (Y): HA 4.675 4.675 5.024 -0.349 RESID 73 (Y): C 172.966 172.966 174.380 -1.414 RESID 73 (Y): CA 55.991 55.991 57.091 -1.100 RESID 73 (Y): CB 39.509 39.509 41.916 -2.407 RESID 73 (Y): H 8.504 8.504 9.061 -0.557 RESID 74 (M): N 118.604 118.604 123.536 -4.932 RESID 74 (M): HA 4.729 4.729 5.225 -0.496 RESID 74 (M): C 176.000 176.000 174.523 1.477 RESID 74 (M): CA 53.930 53.930 54.452 -0.522 RESID 74 (M): CB 32.412 32.412 34.933 -2.521 RESID 74 (M): H 8.752 8.752 8.488 0.264 RESID 75 (H): N 123.810 123.810 120.353 3.457 RESID 75 (H): HA 4.675 4.675 4.791 -0.116 RESID 75 (H): C 174.112 174.112 174.311 -0.199 RESID 75 (H): CA 55.762 55.762 55.784 -0.022 RESID 75 (H): CB 32.755 32.755 34.579 -1.824 RESID 75 (H): H 8.902 8.902 8.243 0.659 RESID 76 (Q): N 125.324 125.324 123.723 1.601 RESID 76 (Q): HA 4.296 4.296 4.545 -0.249 RESID 76 (Q): C 175.056 175.056 175.510 -0.454 RESID 76 (Q): CA 55.189 55.189 55.880 -0.691 RESID 76 (Q): CB 29.551 29.551 28.454 1.097 RESID 76 (Q): H 8.292 8.292 8.572 -0.280 RESID 77 (C): N 123.013 123.013 122.334 0.679 RESID 77 (C): HA 4.296 4.296 4.675 -0.379 RESID 77 (C): C 174.719 174.719 175.313 -0.594 RESID 77 (C): CA 58.738 58.738 57.937 0.801 RESID 77 (C): CB 27.948 27.948 30.711 -2.763 RESID 77 (C): H 8.420 8.420 8.653 -0.233 RESID 78 (Q): N 123.960 123.960 123.441 0.519 RESID 78 (Q): HA 4.100 4.100 3.944 0.156 RESID 78 (Q): C 176.910 176.910 175.740 1.170 RESID 78 (Q): CA 57.021 57.021 56.529 0.492 RESID 78 (Q): CB 28.635 28.635 28.203 0.431 RESID 78 (Q): H 8.658 8.658 9.078 -0.420 RESID 79 (G): N 111.173 111.173 105.163 6.010 RESID 79 (G): C 174.315 174.315 174.400 -0.085 RESID 79 (G): CA 45.460 45.460 45.358 0.101 RESID 79 (G): H 8.636 8.636 8.526 0.110 RESID 80 (T): N 111.761 111.761 117.467 -5.706 RESID 80 (T): HA 4.483 4.483 4.354 0.129 RESID 80 (T): C 174.483 174.483 174.711 -0.228 RESID 80 (T): CA 60.912 60.912 61.679 -0.767 RESID 80 (T): CB 70.413 70.413 69.697 0.716 RESID 80 (T): H 7.730 7.730 7.359 0.371 RESID 81 (S): N 116.277 116.277 121.918 -5.641 RESID 81 (S): HA 3.810 3.810 4.354 -0.544 RESID 81 (S): C 174.517 174.517 174.788 -0.271 RESID 81 (S): CA 58.738 58.738 59.103 -0.365 RESID 81 (S): CB 63.545 63.545 62.186 1.359 RESID 81 (S): H 8.312 8.312 8.772 -0.460 RESID 82 (E): N 121.911 121.911 124.271 -2.360 RESID 82 (E): HA 4.249 4.249 4.255 -0.006 RESID 82 (E): C 176.202 176.202 176.452 -0.250 RESID 82 (E): CA 56.449 56.449 56.676 -0.227 RESID 82 (E): CB 30.695 30.695 29.901 0.794 RESID 82 (E): H 8.058 8.058 8.437 -0.379 RESID 83 (S): N 117.340 117.340 113.519 3.821 RESID 83 (S): HA 4.292 4.292 4.045 0.247 RESID 83 (S): C 174.146 174.146 173.285 0.861 RESID 83 (S): CA 58.165 58.165 58.817 -0.652 RESID 83 (S): CB 64.461 64.461 62.161 2.300 RESID 83 (S): H 8.355 8.355 8.473 -0.118 RESID 84 (S): N 117.340 117.340 118.533 -1.193 RESID 84 (S): HA 4.734 4.734 4.310 0.424 RESID 84 (S): C 173.236 173.236 174.423 -1.187 RESID 84 (S): CA 57.708 57.708 59.070 -1.362 RESID 84 (S): CB 64.919 64.919 63.237 1.682 RESID 84 (S): H 8.435 8.435 8.538 -0.103 RESID 85 (K): N 123.283 123.283 128.192 -4.909 RESID 85 (K): HA 4.455 4.455 4.510 -0.055 RESID 85 (K): C 176.236 176.236 175.425 0.811 RESID 85 (K): CA 56.677 56.677 56.401 0.276 RESID 85 (K): CB 32.755 32.755 32.526 0.230 RESID 85 (K): H 8.274 8.274 7.996 0.278 RESID 86 (K): N 125.176 125.176 126.696 -1.520 RESID 86 (K): HA 4.305 4.305 4.663 -0.358 RESID 86 (K): C 174.753 174.753 175.132 -0.379 RESID 86 (K): CA 54.388 54.388 54.785 -0.397 RESID 86 (K): CB 34.358 34.358 35.866 -1.508 RESID 86 (K): H 8.590 8.590 7.998 0.592 RESID 87 (Q): N 118.903 118.903 121.101 -2.198 RESID 87 (Q): HA 5.169 5.169 4.864 0.305 RESID 87 (Q): C 175.562 175.562 175.963 -0.401 RESID 87 (Q): CA 54.617 54.617 55.151 -0.534 RESID 87 (Q): CB 30.695 30.695 29.068 1.627 RESID 87 (Q): H 7.946 7.946 8.608 -0.662 RESID 88 (K): N 124.114 124.114 124.238 -0.124 RESID 88 (K): HA 4.638 4.638 4.403 0.235 RESID 88 (K): C 174.449 174.449 174.785 -0.336 RESID 88 (K): CA 55.418 55.418 54.786 0.632 RESID 88 (K): CB 36.876 36.876 34.673 2.203 RESID 88 (K): H 9.258 9.258 8.520 0.738 RESID 89 (L): N 123.968 123.968 124.918 -0.950 RESID 89 (L): HA 5.120 5.120 4.654 0.466 RESID 89 (L): C 176.843 176.843 176.251 0.592 RESID 89 (L): CA 54.617 54.617 55.076 -0.459 RESID 89 (L): CB 43.972 43.972 41.738 2.234 RESID 89 (L): H 8.318 8.318 8.521 -0.203 RESID 90 (F): N 118.366 118.366 123.424 -5.058 RESID 90 (F): HA 5.447 5.447 5.079 0.368 RESID 90 (F): C 171.786 171.786 174.628 -2.842 RESID 90 (F): CA 55.189 55.189 56.326 -1.137 RESID 90 (F): CB 43.286 43.286 41.378 1.908 RESID 90 (F): H 8.465 8.465 9.405 -0.940 RESID 91 (L): N 121.719 121.719 126.473 -4.754 RESID 91 (L): HA 5.505 5.505 5.678 -0.173 RESID 91 (L): C 174.449 174.449 175.246 -0.797 RESID 91 (L): CA 52.900 52.900 53.517 -0.617 RESID 91 (L): CB 47.177 47.177 45.337 1.840 RESID 91 (L): H 8.437 8.437 9.603 -1.166 RESID 92 (M): N 126.389 126.389 124.825 1.564 RESID 92 (M): HA 6.176 6.176 6.064 0.112 RESID 92 (M): C 176.169 176.169 175.293 0.876 RESID 92 (M): CA 53.015 53.015 53.494 -0.479 RESID 92 (M): CB 39.623 39.623 36.146 3.477 RESID 92 (M): H 10.273 10.273 8.784 1.489 RESID 93 (S): N 120.841 120.841 118.381 2.460 RESID 93 (S): HA 4.885 4.885 5.044 -0.159 RESID 93 (S): C 172.225 172.225 174.045 -1.820 RESID 93 (S): CA 56.563 56.563 58.021 -1.458 RESID 93 (S): CB 63.545 63.545 64.192 -0.647 RESID 93 (S): H 9.038 9.038 8.924 0.114 RESID 94 (W): N 129.918 129.918 132.330 -2.412 RESID 94 (W): HA 5.147 5.147 5.365 -0.218 RESID 94 (W): C 173.270 173.270 174.879 -1.609 RESID 94 (W): CA 54.961 54.961 56.866 -1.905 RESID 94 (W): CB 30.695 30.695 29.837 0.858 RESID 94 (W): H 9.001 9.001 9.033 -0.032 RESID 95 (C): N 122.538 122.538 124.535 -1.997 RESID 95 (C): HA 4.821 4.821 4.718 0.103 RESID 95 (C): CA 53.813 53.813 55.096 -1.284 RESID 95 (C): H 7.319 7.319 8.672 -1.353 RESID 96 (P): HA 3.819 3.819 4.138 -0.319 RESID 96 (P): C 177.888 177.888 176.778 1.110 RESID 96 (P): CA 61.828 61.828 63.514 -1.685 RESID 96 (P): CB 31.840 31.840 31.427 0.413 RESID 97 (D): N 118.960 118.960 124.379 -5.419 RESID 97 (D): HA 4.058 4.058 4.249 -0.191 RESID 97 (D): C 176.809 176.809 176.684 0.125 RESID 97 (D): CA 56.906 56.906 56.297 0.609 RESID 97 (D): CB 40.882 40.882 40.794 0.088 RESID 97 (D): H 8.040 8.040 8.504 -0.464 RESID 98 (T): N 104.267 104.267 108.755 -4.488 RESID 98 (T): HA 3.856 3.856 4.209 -0.353 RESID 98 (T): C 174.921 174.921 174.579 0.342 RESID 98 (T): CA 61.599 61.599 62.358 -0.760 RESID 98 (T): CB 68.925 68.925 68.073 0.852 RESID 98 (T): H 6.917 6.917 7.927 -1.010 RESID 99 (A): N 125.807 125.807 124.691 1.116 RESID 99 (A): HA 4.016 4.016 4.288 -0.272 RESID 99 (A): C 177.045 177.045 176.547 0.498 RESID 99 (A): CA 52.099 52.099 53.386 -1.287 RESID 99 (A): CB 19.020 19.020 19.946 -0.926 RESID 99 (A): H 7.496 7.496 7.591 -0.095 RESID 100 (K): N 119.465 119.465 115.152 4.313 RESID 100 (K): HA 4.085 4.085 4.450 -0.365 RESID 100 (K): C 178.832 178.832 175.796 3.036 RESID 100 (K): CA 56.334 56.334 55.555 0.779 RESID 100 (K): CB 32.527 32.527 35.174 -2.647 RESID 100 (K): H 8.271 8.271 7.340 0.931 RESID 101 (V): N 123.351 123.351 121.980 1.371 RESID 101 (V): HA 3.397 3.397 3.829 -0.432 RESID 101 (V): C 177.584 177.584 176.399 1.185 RESID 101 (V): CA 66.979 66.979 64.954 2.025 RESID 101 (V): CB 31.496 31.496 32.099 -0.603 RESID 101 (V): H 8.518 8.518 8.691 -0.173 RESID 102 (K): N 118.249 118.249 118.530 -0.281 RESID 102 (K): HA 3.931 3.931 4.182 -0.251 RESID 102 (K): C 179.540 179.540 178.971 0.569 RESID 102 (K): CA 59.882 59.882 58.546 1.336 RESID 102 (K): CB 32.298 32.298 31.544 0.753 RESID 102 (K): H 8.558 8.558 8.326 0.232 RESID 103 (K): N 118.668 118.668 120.648 -1.980 RESID 103 (K): HA 4.118 4.118 4.098 0.020 RESID 103 (K): C 177.921 177.921 178.812 -0.891 RESID 103 (K): CA 58.394 58.394 59.191 -0.797 RESID 103 (K): CB 31.840 31.840 32.260 -0.420 RESID 103 (K): H 6.854 6.854 7.594 -0.740 RESID 104 (K): N 119.199 119.199 118.339 0.860 RESID 104 (K): HA 3.894 3.894 4.231 -0.337 RESID 104 (K): C 180.011 180.011 179.037 0.974 RESID 104 (K): CA 60.684 60.684 58.843 1.841 RESID 104 (K): CB 31.725 31.725 32.109 -0.384 RESID 104 (K): H 8.048 8.048 8.102 -0.054 RESID 105 (M): N 118.021 118.021 120.204 -2.183 RESID 105 (M): HA 4.121 4.121 4.343 -0.222 RESID 105 (M): C 178.899 178.899 177.813 1.086 RESID 105 (M): CA 58.509 58.509 57.459 1.050 RESID 105 (M): CB 32.069 32.069 32.469 -0.400 RESID 105 (M): H 8.546 8.546 7.403 1.143 RESID 106 (L): N 122.895 122.895 116.562 6.333 RESID 106 (L): HA 4.036 4.036 4.142 -0.106 RESID 106 (L): C 179.910 179.910 178.654 1.256 RESID 106 (L): CA 58.165 58.165 57.674 0.491 RESID 106 (L): CB 41.912 41.912 39.999 1.913 RESID 106 (L): H 7.674 7.674 7.733 -0.059 RESID 107 (Y): N 119.036 119.036 119.574 -0.538 RESID 107 (Y): HA 4.034 4.034 4.162 -0.128 RESID 107 (Y): C 181.360 181.360 177.034 4.326 RESID 107 (Y): CA 60.912 60.912 60.071 0.841 RESID 107 (Y): CB 37.677 37.677 37.832 -0.155 RESID 107 (Y): H 8.669 8.669 7.829 0.840 RESID 108 (S): N 118.372 118.372 112.583 5.789 RESID 108 (S): HA 4.324 4.324 3.525 0.799 RESID 108 (S): C 178.023 178.023 175.917 2.106 RESID 108 (S): CA 62.286 62.286 61.254 1.032 RESID 108 (S): CB 63.545 63.545 62.504 1.041 RESID 108 (S): H 8.973 8.973 7.771 1.202 RESID 109 (S): N 116.727 116.727 116.555 0.172 RESID 109 (S): HA 4.292 4.292 4.328 -0.036 RESID 109 (S): C 176.405 176.405 176.524 -0.119 RESID 109 (S): CA 61.370 61.370 61.017 0.353 RESID 109 (S): CB 63.202 63.202 63.023 0.179 RESID 109 (S): H 8.353 8.353 7.421 0.932 RESID 110 (S): N 115.229 115.229 118.806 -3.577 RESID 110 (S): HA 4.549 4.549 4.144 0.405 RESID 110 (S): C 172.899 172.899 175.980 -3.081 RESID 110 (S): CA 59.424 59.424 61.040 -1.616 RESID 110 (S): CB 62.973 62.973 62.778 0.195 RESID 110 (S): H 7.236 7.236 7.515 -0.279 RESID 111 (F): N 120.978 120.978 121.209 -0.231 RESID 111 (F): HA 4.015 4.015 3.849 0.166 RESID 111 (F): C 177.483 177.483 176.535 0.948 RESID 111 (F): CA 57.708 57.708 61.552 -3.844 RESID 111 (F): CB 38.364 38.364 38.867 -0.504 RESID 111 (F): H 7.069 7.069 8.060 -0.991 RESID 112 (D): N 116.485 116.485 118.132 -1.647 RESID 112 (D): HA 3.753 3.753 4.293 -0.540 RESID 112 (D): C 177.281 177.281 178.332 -1.051 RESID 112 (D): CA 57.479 57.479 56.388 1.091 RESID 112 (D): CB 40.424 40.424 41.151 -0.727 RESID 112 (D): H 8.305 8.305 7.795 0.510 RESID 113 (A): N 121.059 121.059 122.941 -1.882 RESID 113 (A): HA 3.753 3.753 4.021 -0.268 RESID 113 (A): C 180.416 180.416 179.739 0.677 RESID 113 (A): CA 54.846 54.846 54.869 -0.023 RESID 113 (A): CB 17.075 17.075 18.397 -1.322 RESID 113 (A): H 7.393 7.393 7.340 0.053 RESID 114 (L): N 118.535 118.535 115.498 3.037 RESID 114 (L): HA 3.632 3.632 3.975 -0.343 RESID 114 (L): C 178.191 178.191 177.863 0.328 RESID 114 (L): CA 56.906 56.906 56.821 0.085 RESID 114 (L): CB 41.340 41.340 40.388 0.952 RESID 114 (L): H 6.647 6.647 7.897 -1.250 RESID 115 (K): N 117.340 117.340 118.628 -1.288 RESID 115 (K): HA 3.229 3.229 3.718 -0.489 RESID 115 (K): C 179.877 179.877 177.958 1.919 RESID 115 (K): CA 59.424 59.424 59.134 0.290 RESID 115 (K): CB 31.954 31.954 31.677 0.278 RESID 115 (K): H 7.730 7.730 7.398 0.332 RESID 116 (K): N 116.144 116.144 117.572 -1.428 RESID 116 (K): HA 3.700 3.700 4.067 -0.367 RESID 116 (K): C 177.652 177.652 178.098 -0.446 RESID 116 (K): CA 58.394 58.394 58.302 0.092 RESID 116 (K): CB 32.527 32.527 32.377 0.151 RESID 116 (K): H 7.714 7.714 7.313 0.401 RESID 117 (S): N 111.789 111.789 114.998 -3.209 RESID 117 (S): HA 4.179 4.179 4.221 -0.042 RESID 117 (S): C 174.483 174.483 175.541 -1.058 RESID 117 (S): CA 60.912 60.912 60.387 0.525 RESID 117 (S): CB 64.232 64.232 64.181 0.051 RESID 117 (S): H 6.957 6.957 7.594 -0.637 RESID 118 (L): N 122.293 122.293 118.097 4.196 RESID 118 (L): HA 3.922 3.922 4.325 -0.403 RESID 118 (L): C 175.730 175.730 175.741 -0.011 RESID 118 (L): CA 52.214 52.214 53.825 -1.611 RESID 118 (L): CB 37.448 37.448 40.620 -3.172 RESID 118 (L): H 6.997 6.997 7.761 -0.764 RESID 119 (V): N 121.059 121.059 120.910 0.149 RESID 119 (V): HA 3.627 3.627 3.776 -0.149 RESID 119 (V): C 178.697 178.697 177.307 1.390 RESID 119 (V): CA 64.919 64.919 64.200 0.719 RESID 119 (V): CB 31.382 31.382 32.503 -1.121 RESID 119 (V): H 7.347 7.347 7.316 0.031 RESID 120 (G): N 117.377 117.377 116.355 1.022 RESID 120 (G): C 174.517 174.517 174.131 0.386 RESID 120 (G): CA 44.888 44.888 44.512 0.376 RESID 120 (G): H 9.077 9.077 8.755 0.322 RESID 121 (V): N 122.254 122.254 122.135 0.119 RESID 121 (V): HA 3.762 3.762 3.817 -0.055 RESID 121 (V): C 175.966 175.966 176.089 -0.123 RESID 121 (V): CA 64.117 64.117 64.127 -0.010 RESID 121 (V): CB 31.611 31.611 31.935 -0.324 RESID 121 (V): H 7.316 7.316 7.560 -0.244 RESID 122 (Q): N 123.484 123.484 125.385 -1.901 RESID 122 (Q): HA 4.253 4.253 4.467 -0.214 RESID 122 (Q): C 174.854 174.854 176.142 -1.288 RESID 122 (Q): CA 56.105 56.105 56.828 -0.723 RESID 122 (Q): CB 31.039 31.039 29.945 1.094 RESID 122 (Q): H 8.678 8.678 8.481 0.197 RESID 123 (K): N 117.871 117.871 120.758 -2.887 RESID 123 (K): HA 4.310 4.310 4.499 -0.189 RESID 123 (K): C 173.000 173.000 174.698 -1.698 RESID 123 (K): CA 53.358 53.358 55.623 -2.265 RESID 123 (K): CB 34.816 34.816 33.538 1.278 RESID 123 (K): H 6.726 6.726 7.573 -0.847 RESID 124 (Y): N 123.352 123.352 122.174 1.178 RESID 124 (Y): HA 5.899 5.899 5.828 0.071 RESID 124 (Y): C 175.663 175.663 174.840 0.823 RESID 124 (Y): CA 54.846 54.846 54.878 -0.032 RESID 124 (Y): CB 40.424 40.424 39.339 1.085 RESID 124 (Y): H 8.441 8.441 8.326 0.115 RESID 125 (I): N 122.835 122.835 123.886 -1.051 RESID 125 (I): HA 4.402 4.402 4.725 -0.323 RESID 125 (I): C 174.348 174.348 173.960 0.388 RESID 125 (I): CA 59.882 59.882 59.743 0.139 RESID 125 (I): CB 42.256 42.256 42.294 -0.038 RESID 125 (I): H 9.123 9.123 9.348 -0.225 RESID 126 (Q): N 126.869 126.869 126.013 0.856 RESID 126 (Q): HA 4.877 4.877 4.730 0.147 RESID 126 (Q): C 174.146 174.146 174.013 0.133 RESID 126 (Q): CA 55.075 55.075 55.907 -0.832 RESID 126 (Q): CB 29.551 29.551 30.155 -0.604 RESID 126 (Q): H 8.916 8.916 8.687 0.229 RESID 127 (A): N 127.414 127.414 130.196 -2.782 RESID 127 (A): HA 4.963 4.963 4.891 0.072 RESID 127 (A): C 176.539 176.539 176.974 -0.435 RESID 127 (A): CA 50.954 50.954 50.907 0.047 RESID 127 (A): CB 21.882 21.882 21.134 0.747 RESID 127 (A): H 8.829 8.829 9.117 -0.288 RESID 128 (T): N 112.753 112.753 121.271 -8.518 RESID 128 (T): HA 3.994 3.994 4.193 -0.199 RESID 128 (T): C 172.933 172.933 174.986 -2.053 RESID 128 (T): CA 60.912 60.912 64.208 -3.296 RESID 128 (T): CB 70.527 70.527 68.737 1.790 RESID 128 (T): H 9.350 9.350 8.652 0.698 RESID 129 (D): N 118.551 118.551 119.746 -1.195 RESID 129 (D): HA 4.578 4.578 4.635 -0.057 RESID 129 (D): C 176.573 176.573 178.601 -2.028 RESID 129 (D): CA 53.015 53.015 53.343 -0.328 RESID 129 (D): CB 43.744 43.744 41.882 1.862 RESID 129 (D): H 7.602 7.602 8.108 -0.506 RESID 130 (L): N 122.387 122.387 123.147 -0.760 RESID 130 (L): HA 3.977 3.977 4.212 -0.235 RESID 130 (L): C 179.202 179.202 178.653 0.549 RESID 130 (L): CA 58.051 58.051 57.467 0.584 RESID 130 (L): CB 41.569 41.569 41.858 -0.288 RESID 130 (L): H 8.910 8.910 8.655 0.255 RESID 131 (S): N 116.410 116.410 114.856 1.554 RESID 131 (S): HA 3.856 3.856 4.176 -0.320 RESID 131 (S): C 177.180 177.180 177.249 -0.069 RESID 131 (S): CA 62.515 62.515 61.721 0.794 RESID 131 (S): CB 68.352 68.352 62.929 5.423 RESID 131 (S): H 8.645 8.645 9.266 -0.621 RESID 132 (E): N 120.840 120.840 120.834 0.006 RESID 132 (E): HA 4.070 4.070 4.212 -0.142 RESID 132 (E): C 175.427 175.427 177.452 -2.025 RESID 132 (E): CA 57.021 57.021 58.440 -1.419 RESID 132 (E): CB 31.039 31.039 29.326 1.713 RESID 132 (E): H 7.749 7.749 8.065 -0.316 RESID 133 (A): N 117.182 117.182 119.039 -1.857 RESID 133 (A): HA 4.351 4.351 4.598 -0.247 RESID 133 (A): C 175.730 175.730 177.003 -1.273 RESID 133 (A): CA 50.382 50.382 51.072 -0.690 RESID 133 (A): CB 20.279 20.279 19.179 1.100 RESID 133 (A): H 7.347 7.347 7.313 0.034 RESID 134 (S): N 115.197 115.197 115.135 0.062 RESID 134 (S): HA 4.185 4.185 4.336 -0.151 RESID 134 (S): C 173.067 173.067 175.931 -2.864 RESID 134 (S): CA 58.509 58.509 57.661 0.848 RESID 134 (S): CB 64.690 64.690 64.425 0.265 RESID 134 (S): H 7.061 7.061 7.382 -0.321 RESID 135 (R): N 122.190 122.190 125.367 -3.177 RESID 135 (R): HA 4.185 4.185 3.683 0.502 RESID 135 (R): C 177.888 177.888 177.822 0.066 RESID 135 (R): CA 60.111 60.111 58.628 1.483 RESID 135 (R): CB 29.551 29.551 29.204 0.347 RESID 135 (R): H 8.961 8.961 8.642 0.319 RESID 136 (E): N 115.480 115.480 120.754 -5.274 RESID 136 (E): HA 3.795 3.795 4.089 -0.294 RESID 136 (E): C 178.865 178.865 178.446 0.419 RESID 136 (E): CA 59.997 59.997 59.072 0.925 RESID 136 (E): CB 28.749 28.749 29.229 -0.480 RESID 136 (E): H 8.588 8.588 8.365 0.223 RESID 137 (A): N 123.947 123.947 121.816 2.131 RESID 137 (A): HA 3.922 3.922 4.181 -0.259 RESID 137 (A): C 181.191 181.191 179.239 1.952 RESID 137 (A): CA 54.846 54.846 54.190 0.656 RESID 137 (A): CB 18.334 18.334 18.391 -0.057 RESID 137 (A): H 7.578 7.578 7.670 -0.092 RESID 138 (V): N 119.326 119.326 118.353 0.973 RESID 138 (V): HA 3.905 3.905 3.573 0.332 RESID 138 (V): C 177.584 177.584 177.484 0.100 RESID 138 (V): CA 66.635 66.635 66.547 0.088 RESID 138 (V): CB 31.039 31.039 31.484 -0.445 RESID 138 (V): H 8.108 8.108 7.867 0.241 RESID 139 (E): N 119.418 119.418 120.615 -1.197 RESID 139 (E): HA 4.071 4.071 3.991 0.080 RESID 139 (E): C 178.157 178.157 178.004 0.153 RESID 139 (E): CA 60.569 60.569 59.865 0.704 RESID 139 (E): CB 29.093 29.093 29.384 -0.291 RESID 139 (E): H 8.248 8.248 7.615 0.633 RESID 140 (E): N 116.410 116.410 118.200 -1.790 RESID 140 (E): HA 3.731 3.731 3.987 -0.256 RESID 140 (E): C 179.202 179.202 179.201 0.001 RESID 140 (E): CA 59.424 59.424 59.129 0.295 RESID 140 (E): CB 29.093 29.093 29.140 -0.046 RESID 140 (E): H 7.305 7.305 8.162 -0.857 RESID 141 (K): N 118.210 118.210 117.744 0.466 RESID 141 (K): HA 3.930 3.930 4.024 -0.094 RESID 141 (K): C 179.607 179.607 178.511 1.096 RESID 141 (K): CA 58.394 58.394 58.687 -0.292 RESID 141 (K): CB 32.183 32.183 32.196 -0.013 RESID 141 (K): H 7.292 7.292 7.543 -0.251 RESID 142 (L): N 119.472 119.472 117.296 2.176 RESID 142 (L): HA 3.680 3.680 4.285 -0.606 RESID 142 (L): C 178.663 178.663 178.936 -0.273 RESID 142 (L): CA 57.364 57.364 57.185 0.179 RESID 142 (L): CB 40.424 40.424 41.255 -0.831 RESID 142 (L): H 8.112 8.112 7.339 0.773 RESID 143 (R): N 117.384 117.384 119.042 -1.658 RESID 143 (R): HA 3.960 3.960 4.032 -0.072 RESID 143 (R): C 177.989 177.989 178.884 -0.895 RESID 143 (R): CA 58.051 58.051 57.546 0.505 RESID 143 (R): CB 30.695 30.695 28.573 2.122 RESID 143 (R): H 7.832 7.832 8.775 -0.943 RESID 144 (A): N 121.192 121.192 122.994 -1.802 RESID 144 (A): HA 4.081 4.081 4.256 -0.175 RESID 144 (A): C 178.697 178.697 178.048 0.649 RESID 144 (A): CA 53.930 53.930 54.202 -0.272 RESID 144 (A): CB 18.791 18.791 18.672 0.118 RESID 144 (A): H 7.284 7.284 7.736 -0.452 RESID 145 (T): N 109.503 109.503 107.452 2.051 RESID 145 (T): HA 4.270 4.270 4.603 -0.333 RESID 145 (T): C 174.787 174.787 173.882 0.905 RESID 145 (T): CA 61.828 61.828 61.264 0.564 RESID 145 (T): CB 68.925 68.925 69.768 -0.843 RESID 145 (T): H 7.690 7.690 7.577 0.113 RESID 146 (D): N 122.786 122.786 121.468 1.318 RESID 146 (D): HA 4.544 4.544 4.823 -0.279 RESID 146 (D): C 176.000 176.000 174.882 1.118 RESID 146 (D): CA 54.732 54.732 52.492 2.240 RESID 146 (D): CB 41.111 41.111 43.502 -2.391 RESID 146 (D): H 7.873 7.873 7.336 0.537 RESID 147 (R): N 120.926 120.926 120.216 0.710 RESID 147 (R): HA 4.270 4.270 4.470 -0.200 RESID 147 (R): C 175.427 175.427 176.052 -0.625 RESID 147 (R): CA 56.105 56.105 55.810 0.295 RESID 147 (R): CB 30.695 30.695 29.757 0.938 RESID 147 (R): H 8.048 8.048 8.420 -0.372 N HA C CA CB H RESID 3 (S): -2.399 -0.318 1.088 0.749 -1.431 0.223 RESID 4 (G): 0.976 ----- -0.337 -0.124 ----- -0.036 RESID 5 (V): -4.969 -0.328 0.101 0.314 -0.063 -0.390 RESID 6 (T): -8.967 -0.026 0.246 -1.994 0.904 -0.604 RESID 7 (V): -2.927 -0.068 0.423 0.155 0.781 0.095 RESID 8 (S): 2.100 -0.302 0.821 0.612 -0.466 0.548 RESID 9 (D): 1.206 -0.278 1.359 1.195 -0.533 0.085 RESID 10 (V): -0.568 0.229 1.738 -0.520 0.355 -0.108 RESID 11 (C): 4.364 -0.588 -0.220 2.610 -0.305 0.145 RESID 12 (K): -3.780 -0.250 0.846 -0.273 -0.596 -0.793 RESID 13 (T): 1.807 -0.268 0.612 0.334 -0.477 0.285 RESID 14 (T): -1.146 -0.202 0.405 1.015 -6.253 0.572 RESID 15 (Y): -2.189 0.039 -0.232 -1.097 -0.015 -0.256 RESID 16 (E): 2.294 -0.228 -0.345 0.263 -0.508 -0.483 RESID 17 (E): -2.304 0.165 0.426 -0.138 -0.072 0.415 RESID 18 (I): -1.574 -0.370 -0.214 2.421 0.314 -0.407 RESID 19 (K): 1.481 -0.266 -0.974 0.248 0.693 0.496 RESID 20 (K): -1.812 -0.097 -0.022 -0.257 -0.808 1.225 RESID 21 (D): -3.775 -0.083 -0.183 1.189 1.044 -1.653 RESID 22 (K): 1.881 -0.104 0.763 -0.384 -1.296 -0.641 RESID 23 (K): -3.016 -0.689 -1.392 2.071 1.266 -0.668 RESID 24 (H): -8.567 -0.787 -0.023 -5.355 2.357 -1.964 RESID 25 (R): -4.936 -0.015 -2.208 -2.396 -1.020 0.086 RESID 26 (Y): -3.176 -0.332 -0.807 0.418 0.688 -0.898 RESID 27 (V): -3.637 0.773 0.431 -0.090 1.554 1.021 RESID 28 (I): -2.696 0.689 0.952 -0.058 1.210 0.348 RESID 29 (F): -1.716 0.643 -0.810 -0.191 2.304 0.498 RESID 30 (Y): -2.550 0.525 2.904 -1.549 -1.336 0.429 RESID 31 (I): -4.275 -0.468 -0.176 1.956 -1.233 0.709 RESID 32 (R): 1.718 -0.114 0.918 -2.265 0.683 -0.240 RESID 33 (D): 3.636 0.006 -1.883 -0.483 -0.203 0.198 RESID 34 (E): -3.872 0.775 -0.265 0.550 -0.292 0.536 RESID 35 (K): 2.633 -0.074 1.180 0.800 1.145 -0.214 RESID 36 (Q): 1.315 0.306 -0.112 0.466 0.571 -0.634 RESID 37 (I): 7.400 -0.175 -1.987 0.074 -0.301 0.193 RESID 38 (D): 2.521 -0.032 0.967 -0.488 0.537 0.335 RESID 39 (V): 0.436 -0.833 -0.257 2.566 -0.511 0.125 RESID 40 (E): 2.428 -0.230 -0.656 0.994 1.345 0.796 RESID 41 (T): -5.771 -0.120 -0.530 -1.083 1.700 -0.292 RESID 42 (V): 2.528 -0.098 0.044 1.755 -0.945 -0.052 RESID 43 (A): 2.622 -0.060 2.384 -1.199 -1.064 -0.255 RESID 44 (D): 2.976 -0.384 -1.625 1.074 -1.143 0.046 RESID 45 (R): 0.638 -0.646 -1.299 -0.288 0.525 -0.203 RESID 46 (N): -4.825 0.074 -0.204 -1.975 -1.513 -0.225 RESID 47 (A): 3.100 -0.321 1.304 2.216 -0.454 0.047 RESID 48 (E): -0.331 0.704 2.134 0.675 1.563 0.016 RESID 49 (Y): 4.469 -0.267 -0.666 2.060 0.785 1.181 RESID 50 (D): -3.477 -0.077 0.649 -0.878 -0.365 -0.143 RESID 51 (Q): 1.855 -0.130 -1.243 0.804 0.258 0.006 RESID 52 (F): 1.674 -1.010 -2.265 1.811 0.656 -0.213 RESID 53 (L): -3.194 -0.718 1.012 -1.531 0.122 -0.476 RESID 54 (E): 1.338 -0.389 1.369 0.461 -0.417 -0.470 RESID 55 (D): 1.056 -0.238 0.714 0.687 -1.544 0.720 RESID 56 (I): 4.581 -0.367 -4.350 0.347 -0.462 0.305 RESID 57 (Q): -4.567 0.076 2.266 -1.798 3.560 -1.337 RESID 58 (K): 3.922 -0.349 -0.774 1.923 -0.091 -0.437 RESID 59 (C): -1.515 -0.250 0.083 -0.993 -2.322 0.289 RESID 60 (G): 1.837 ----- ----- -3.106 ----- -0.034 RESID 61 (P): ----- -0.727 0.869 0.900 -1.142 ----- RESID 62 (G): -0.355 ----- 0.512 0.548 ----- 0.519 RESID 63 (E): 0.729 -0.372 -0.450 0.913 0.523 -0.555 RESID 64 (C): -5.954 -0.737 -0.845 -1.339 0.970 -1.963 RESID 65 (R): -5.666 -0.751 -0.075 -1.775 4.953 -0.850 RESID 66 (Y): -6.053 0.362 1.273 -0.127 0.813 -0.066 RESID 67 (G): 0.108 ----- -1.659 1.366 ----- 0.863 RESID 68 (L): 3.733 0.201 -0.792 -0.667 2.804 1.073 RESID 69 (F): -0.815 -1.039 -0.876 0.079 1.026 -1.535 RESID 70 (D): -2.616 -0.430 -1.766 0.418 -2.714 -1.216 RESID 71 (F): 8.192 -0.455 0.675 2.921 1.233 1.079 RESID 72 (E): 4.881 0.452 0.282 -0.584 3.119 -0.764 RESID 73 (Y): -6.696 -0.349 -1.414 -1.100 -2.407 -0.557 RESID 74 (M): -4.932 -0.496 1.477 -0.522 -2.521 0.264 RESID 75 (H): 3.457 -0.116 -0.199 -0.022 -1.824 0.659 RESID 76 (Q): 1.601 -0.249 -0.454 -0.691 1.097 -0.280 RESID 77 (C): 0.679 -0.379 -0.594 0.801 -2.763 -0.233 RESID 78 (Q): 0.519 0.156 1.170 0.492 0.431 -0.420 RESID 79 (G): 6.010 ----- -0.085 0.101 ----- 0.110 RESID 80 (T): -5.706 0.129 -0.228 -0.767 0.716 0.371 RESID 81 (S): -5.641 -0.544 -0.271 -0.365 1.359 -0.460 RESID 82 (E): -2.360 -0.006 -0.250 -0.227 0.794 -0.379 RESID 83 (S): 3.821 0.247 0.861 -0.652 2.300 -0.118 RESID 84 (S): -1.193 0.424 -1.187 -1.362 1.682 -0.103 RESID 85 (K): -4.909 -0.055 0.811 0.276 0.230 0.278 RESID 86 (K): -1.520 -0.358 -0.379 -0.397 -1.508 0.592 RESID 87 (Q): -2.198 0.305 -0.401 -0.534 1.627 -0.662 RESID 88 (K): -0.124 0.235 -0.336 0.632 2.203 0.738 RESID 89 (L): -0.950 0.466 0.592 -0.459 2.234 -0.203 RESID 90 (F): -5.058 0.368 -2.842 -1.137 1.908 -0.940 RESID 91 (L): -4.754 -0.173 -0.797 -0.617 1.840 -1.166 RESID 92 (M): 1.564 0.112 0.876 -0.479 3.477 1.489 RESID 93 (S): 2.460 -0.159 -1.820 -1.458 -0.647 0.114 RESID 94 (W): -2.412 -0.218 -1.609 -1.905 0.858 -0.032 RESID 95 (C): -1.997 0.103 ----- -1.284 ----- -1.353 RESID 96 (P): ----- -0.319 1.110 -1.685 0.413 ----- RESID 97 (D): -5.419 -0.191 0.125 0.609 0.088 -0.464 RESID 98 (T): -4.488 -0.353 0.342 -0.760 0.852 -1.010 RESID 99 (A): 1.116 -0.272 0.498 -1.287 -0.926 -0.095 RESID 100 (K): 4.313 -0.365 3.036 0.779 -2.647 0.931 RESID 101 (V): 1.371 -0.432 1.185 2.025 -0.603 -0.173 RESID 102 (K): -0.281 -0.251 0.569 1.336 0.753 0.232 RESID 103 (K): -1.980 0.020 -0.891 -0.797 -0.420 -0.740 RESID 104 (K): 0.860 -0.337 0.974 1.841 -0.384 -0.054 RESID 105 (M): -2.183 -0.222 1.086 1.050 -0.400 1.143 RESID 106 (L): 6.333 -0.106 1.256 0.491 1.913 -0.059 RESID 107 (Y): -0.538 -0.128 4.326 0.841 -0.155 0.840 RESID 108 (S): 5.789 0.799 2.106 1.032 1.041 1.202 RESID 109 (S): 0.172 -0.036 -0.119 0.353 0.179 0.932 RESID 110 (S): -3.577 0.405 -3.081 -1.616 0.195 -0.279 RESID 111 (F): -0.231 0.166 0.948 -3.844 -0.504 -0.991 RESID 112 (D): -1.647 -0.540 -1.051 1.091 -0.727 0.510 RESID 113 (A): -1.882 -0.268 0.677 -0.023 -1.322 0.053 RESID 114 (L): 3.037 -0.343 0.328 0.085 0.952 -1.250 RESID 115 (K): -1.288 -0.489 1.919 0.290 0.278 0.332 RESID 116 (K): -1.428 -0.367 -0.446 0.092 0.151 0.401 RESID 117 (S): -3.209 -0.042 -1.058 0.525 0.051 -0.637 RESID 118 (L): 4.196 -0.403 -0.011 -1.611 -3.172 -0.764 RESID 119 (V): 0.149 -0.149 1.390 0.719 -1.121 0.031 RESID 120 (G): 1.022 ----- 0.386 0.376 ----- 0.322 RESID 121 (V): 0.119 -0.055 -0.123 -0.010 -0.324 -0.244 RESID 122 (Q): -1.901 -0.214 -1.288 -0.723 1.094 0.197 RESID 123 (K): -2.887 -0.189 -1.698 -2.265 1.278 -0.847 RESID 124 (Y): 1.178 0.071 0.823 -0.032 1.085 0.115 RESID 125 (I): -1.051 -0.323 0.388 0.139 -0.038 -0.225 RESID 126 (Q): 0.856 0.147 0.133 -0.832 -0.604 0.229 RESID 127 (A): -2.782 0.072 -0.435 0.047 0.747 -0.288 RESID 128 (T): -8.518 -0.199 -2.053 -3.296 1.790 0.698 RESID 129 (D): -1.195 -0.057 -2.028 -0.328 1.862 -0.506 RESID 130 (L): -0.760 -0.235 0.549 0.584 -0.288 0.255 RESID 131 (S): 1.554 -0.320 -0.069 0.794 5.423 -0.621 RESID 132 (E): 0.006 -0.142 -2.025 -1.419 1.713 -0.316 RESID 133 (A): -1.857 -0.247 -1.273 -0.690 1.100 0.034 RESID 134 (S): 0.062 -0.151 -2.864 0.848 0.265 -0.321 RESID 135 (R): -3.177 0.502 0.066 1.483 0.347 0.319 RESID 136 (E): -5.274 -0.294 0.419 0.925 -0.480 0.223 RESID 137 (A): 2.131 -0.259 1.952 0.656 -0.057 -0.092 RESID 138 (V): 0.973 0.332 0.100 0.088 -0.445 0.241 RESID 139 (E): -1.197 0.080 0.153 0.704 -0.291 0.633 RESID 140 (E): -1.790 -0.256 0.001 0.295 -0.046 -0.857 RESID 141 (K): 0.466 -0.094 1.096 -0.292 -0.013 -0.251 RESID 142 (L): 2.176 -0.606 -0.273 0.179 -0.831 0.773 RESID 143 (R): -1.658 -0.072 -0.895 0.505 2.122 -0.943 RESID 144 (A): -1.802 -0.175 0.649 -0.272 0.118 -0.452 RESID 145 (T): 2.051 -0.333 0.905 0.564 -0.843 0.113 RESID 146 (D): 1.318 -0.279 1.118 2.240 -2.391 0.537 RESID 147 (R): 0.710 -0.200 -0.625 0.295 0.938 -0.372 DATA CS_STAT_INFO N RMS: 3.323 ppm Count: 144 Average Difference: 0.573 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 152 Average Difference: 0.134 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 144 Average Difference: -0.006 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 146 Average Difference: 0.019 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.525 ppm Count: 139 Average Difference: -0.218 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 144 Average Difference: 0.064 +/- 0.647 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 126.362 -0.342 RESID 2 (A): HA 4.207 4.207 4.658 -0.451 RESID 2 (A): C 177.605 177.605 176.399 1.206 RESID 2 (A): CA 52.442 52.442 52.335 0.107 RESID 2 (A): CB 19.135 19.135 20.712 -1.577 RESID 2 (A): H 8.306 8.306 8.665 -0.359 RESID 3 (S): N 115.214 115.214 114.864 0.350 RESID 3 (S): HA 4.282 4.282 4.471 -0.189 RESID 3 (S): C 174.965 174.965 173.532 1.433 RESID 3 (S): CA 58.165 58.165 58.030 0.135 RESID 3 (S): CB 64.003 64.003 64.232 -0.229 RESID 3 (S): H 8.183 8.183 7.883 0.300 RESID 4 (G): N 110.858 110.858 112.276 -1.418 RESID 4 (G): C 173.716 173.716 172.196 1.520 RESID 4 (G): CA 45.003 45.003 44.745 0.258 RESID 4 (G): H 8.279 8.279 8.156 0.123 RESID 5 (V): N 119.961 119.961 120.219 -0.258 RESID 5 (V): HA 4.128 4.128 4.753 -0.625 RESID 5 (V): C 176.275 176.275 174.533 1.742 RESID 5 (V): CA 62.172 62.172 59.569 2.603 RESID 5 (V): CB 32.641 32.641 34.519 -1.878 RESID 5 (V): H 7.672 7.672 8.258 -0.586 RESID 6 (T): N 115.480 115.480 123.856 -8.376 RESID 6 (T): HA 4.487 4.487 4.599 -0.112 RESID 6 (T): C 173.252 173.252 172.988 0.264 RESID 6 (T): CA 59.882 59.882 61.896 -2.014 RESID 6 (T): CB 71.328 71.328 70.077 1.251 RESID 6 (T): H 7.756 7.756 8.461 -0.705 RESID 7 (V): N 120.262 120.262 125.597 -5.335 RESID 7 (V): HA 4.079 4.079 4.350 -0.271 RESID 7 (V): C 176.215 176.215 175.472 0.743 RESID 7 (V): CA 62.057 62.057 61.646 0.411 RESID 7 (V): CB 33.557 33.557 32.295 1.262 RESID 7 (V): H 8.447 8.447 8.451 -0.004 RESID 8 (S): N 124.247 124.247 122.556 1.691 RESID 8 (S): HA 4.271 4.271 4.675 -0.404 RESID 8 (S): C 175.892 175.892 175.051 0.841 RESID 8 (S): CA 58.738 58.738 57.050 1.688 RESID 8 (S): CB 64.003 64.003 64.828 -0.825 RESID 8 (S): H 8.816 8.816 8.367 0.449 RESID 9 (D): N 125.176 125.176 123.156 2.020 RESID 9 (D): HA 4.309 4.309 4.391 -0.082 RESID 9 (D): C 178.492 178.492 177.778 0.714 RESID 9 (D): CA 57.937 57.937 57.248 0.689 RESID 9 (D): CB 40.195 40.195 40.704 -0.509 RESID 9 (D): H 9.033 9.033 8.872 0.161 RESID 10 (V): N 117.738 117.738 118.941 -1.203 RESID 10 (V): HA 4.094 4.094 3.812 0.282 RESID 10 (V): C 179.439 179.439 178.193 1.246 RESID 10 (V): CA 64.575 64.575 65.775 -1.200 RESID 10 (V): CB 31.496 31.496 30.745 0.751 RESID 10 (V): H 8.078 8.078 8.119 -0.041 RESID 11 (C): N 121.775 121.775 118.115 3.660 RESID 11 (C): HA 3.914 3.914 4.394 -0.480 RESID 11 (C): C 176.094 176.094 176.757 -0.663 RESID 11 (C): CA 63.774 63.774 62.712 1.062 RESID 11 (C): CB 27.032 27.032 26.866 0.167 RESID 11 (C): H 7.922 7.922 7.940 -0.018 RESID 12 (K): N 117.392 117.392 120.784 -3.392 RESID 12 (K): HA 3.914 3.914 4.220 -0.306 RESID 12 (K): C 179.097 179.097 178.714 0.383 RESID 12 (K): CA 59.768 59.768 59.731 0.037 RESID 12 (K): CB 31.954 31.954 32.527 -0.573 RESID 12 (K): H 7.010 7.010 7.838 -0.828 RESID 13 (T): N 114.683 114.683 115.469 -0.786 RESID 13 (T): HA 3.951 3.951 4.048 -0.097 RESID 13 (T): C 177.424 177.424 176.613 0.811 RESID 13 (T): CA 66.063 66.063 66.791 -0.728 RESID 13 (T): CB 67.666 67.666 68.717 -1.051 RESID 13 (T): H 8.309 8.309 8.396 -0.087 RESID 14 (T): N 118.012 118.012 117.785 0.227 RESID 14 (T): HA 4.015 4.015 4.050 -0.035 RESID 14 (T): C 176.316 176.316 175.689 0.627 RESID 14 (T): CA 67.208 67.208 66.236 0.972 RESID 14 (T): CB 62.515 62.515 68.759 -6.244 RESID 14 (T): H 8.138 8.138 7.655 0.483 RESID 15 (Y): N 120.840 120.840 123.054 -2.214 RESID 15 (Y): HA 4.137 4.137 4.156 -0.019 RESID 15 (Y): C 177.081 177.081 177.228 -0.147 RESID 15 (Y): CA 60.684 60.684 60.887 -0.203 RESID 15 (Y): CB 38.364 38.364 38.157 0.207 RESID 15 (Y): H 7.740 7.740 7.859 -0.119 RESID 16 (E): N 120.605 120.605 119.118 1.487 RESID 16 (E): HA 3.535 3.535 3.821 -0.286 RESID 16 (E): C 178.673 178.673 179.137 -0.464 RESID 16 (E): CA 59.997 59.997 59.927 0.070 RESID 16 (E): CB 28.749 28.749 29.218 -0.469 RESID 16 (E): H 8.182 8.182 8.486 -0.304 RESID 17 (E): N 117.384 117.384 118.878 -1.494 RESID 17 (E): HA 4.121 4.121 4.171 -0.050 RESID 17 (E): C 179.399 179.399 179.015 0.384 RESID 17 (E): CA 58.852 58.852 58.422 0.430 RESID 17 (E): CB 29.436 29.436 29.993 -0.557 RESID 17 (E): H 7.839 7.839 7.601 0.238 RESID 18 (I): N 118.004 118.004 120.241 -2.237 RESID 18 (I): HA 3.533 3.533 4.022 -0.489 RESID 18 (I): C 177.081 177.081 176.943 0.138 RESID 18 (I): CA 66.292 66.292 64.018 2.274 RESID 18 (I): CB 38.478 38.478 38.170 0.308 RESID 18 (I): H 7.558 7.558 7.682 -0.124 RESID 19 (K): N 121.213 121.213 117.972 3.241 RESID 19 (K): HA 3.649 3.649 4.077 -0.428 RESID 19 (K): C 176.719 176.719 177.406 -0.687 RESID 19 (K): CA 59.081 59.081 58.055 1.026 RESID 19 (K): CB 33.213 33.213 32.060 1.153 RESID 19 (K): H 8.387 8.387 7.920 0.467 RESID 20 (K): N 115.307 115.307 119.142 -3.835 RESID 20 (K): HA 4.121 4.121 4.216 -0.095 RESID 20 (K): C 178.008 178.008 177.707 0.301 RESID 20 (K): CA 57.937 57.937 58.219 -0.282 RESID 20 (K): CB 32.755 32.755 33.530 -0.775 RESID 20 (K): H 8.608 8.608 7.444 1.164 RESID 21 (D): N 113.556 113.556 116.463 -2.907 RESID 21 (D): HA 4.621 4.621 4.728 -0.107 RESID 21 (D): C 175.147 175.147 175.035 0.112 RESID 21 (D): CA 54.732 54.732 53.856 0.876 RESID 21 (D): CB 42.713 42.713 42.191 0.522 RESID 21 (D): H 6.395 6.395 8.114 -1.719 RESID 22 (K): N 116.543 116.543 114.948 1.595 RESID 22 (K): HA 3.781 3.781 3.928 -0.147 RESID 22 (K): C 176.900 176.900 176.028 0.872 RESID 22 (K): CA 57.364 57.364 57.775 -0.411 RESID 22 (K): CB 28.864 28.864 30.372 -1.508 RESID 22 (K): H 7.402 7.402 8.117 -0.715 RESID 23 (K): N 114.417 114.417 117.882 -3.465 RESID 23 (K): HA 3.554 3.554 4.127 -0.573 RESID 23 (K): C 175.106 175.106 175.897 -0.791 RESID 23 (K): CA 58.623 58.623 56.558 2.065 RESID 23 (K): CB 34.015 34.015 32.394 1.621 RESID 23 (K): H 7.512 7.512 8.157 -0.645 RESID 24 (H): N 108.361 108.361 116.861 -8.500 RESID 24 (H): HA 3.788 3.788 4.785 -0.997 RESID 24 (H): C 175.308 175.308 175.847 -0.539 RESID 24 (H): CA 51.298 51.298 56.260 -4.962 RESID 24 (H): CB 32.412 32.412 29.430 2.982 RESID 24 (H): H 6.099 6.099 8.096 -1.997 RESID 25 (R): N 120.707 120.707 122.508 -1.801 RESID 25 (R): HA 4.108 4.108 4.456 -0.348 RESID 25 (R): C 173.091 173.091 176.038 -2.947 RESID 25 (R): CA 55.189 55.189 58.092 -2.903 RESID 25 (R): CB 30.581 30.581 31.477 -0.895 RESID 25 (R): H 8.066 8.066 7.945 0.121 RESID 26 (Y): N 106.634 106.634 117.298 -10.664 RESID 26 (Y): HA 5.066 5.066 4.826 0.240 RESID 26 (Y): C 172.224 172.224 173.194 -0.970 RESID 26 (Y): CA 54.732 54.732 55.372 -0.640 RESID 26 (Y): CB 41.111 41.111 41.326 -0.215 RESID 26 (Y): H 6.515 6.515 8.060 -1.545 RESID 27 (V): N 116.941 116.941 126.348 -9.407 RESID 27 (V): HA 4.763 4.763 4.534 0.229 RESID 27 (V): C 173.514 173.514 172.598 0.916 RESID 27 (V): CA 59.310 59.310 59.142 0.168 RESID 27 (V): CB 36.189 36.189 35.647 0.542 RESID 27 (V): H 8.843 8.843 7.842 1.001 RESID 28 (I): N 125.708 125.708 128.629 -2.921 RESID 28 (I): HA 5.041 5.041 4.105 0.936 RESID 28 (I): C 175.590 175.590 174.372 1.218 RESID 28 (I): CA 58.394 58.394 58.345 0.049 RESID 28 (I): CB 38.135 38.135 37.516 0.619 RESID 28 (I): H 8.915 8.915 8.695 0.220 RESID 29 (F): N 125.649 125.649 127.589 -1.940 RESID 29 (F): HA 5.860 5.860 5.224 0.636 RESID 29 (F): C 173.958 173.958 174.575 -0.617 RESID 29 (F): CA 55.991 55.991 56.004 -0.013 RESID 29 (F): CB 42.599 42.599 39.978 2.621 RESID 29 (F): H 9.597 9.597 9.186 0.411 RESID 30 (Y): N 120.134 120.134 124.944 -4.810 RESID 30 (Y): HA 5.383 5.383 4.649 0.734 RESID 30 (Y): C 176.840 176.840 173.798 3.042 RESID 30 (Y): CA 54.503 54.503 55.911 -1.408 RESID 30 (Y): CB 42.027 42.027 42.685 -0.658 RESID 30 (Y): H 9.556 9.556 9.091 0.465 RESID 31 (I): N 118.577 118.577 126.361 -7.784 RESID 31 (I): HA 4.081 4.081 4.364 -0.283 RESID 31 (I): C 174.562 174.562 174.551 0.011 RESID 31 (I): CA 61.141 61.141 59.413 1.728 RESID 31 (I): CB 37.105 37.105 38.242 -1.137 RESID 31 (I): H 8.475 8.475 8.127 0.348 RESID 32 (R): N 132.544 132.544 129.579 2.965 RESID 32 (R): HA 4.257 4.257 4.543 -0.286 RESID 32 (R): C 176.557 176.557 175.562 0.995 RESID 32 (R): CA 55.304 55.304 56.438 -1.134 RESID 32 (R): CB 31.496 31.496 31.171 0.325 RESID 32 (R): H 8.994 8.994 8.970 0.024 RESID 33 (D): N 128.042 128.042 122.029 6.013 RESID 33 (D): HA 4.257 4.257 4.337 -0.080 RESID 33 (D): C 173.615 173.615 175.414 -1.799 RESID 33 (D): CA 55.876 55.876 56.099 -0.223 RESID 33 (D): CB 39.966 39.966 39.543 0.423 RESID 33 (D): H 9.442 9.442 8.982 0.460 RESID 34 (E): N 108.952 108.952 111.504 -2.552 RESID 34 (E): HA 4.533 4.533 3.785 0.748 RESID 34 (E): C 174.844 174.844 175.493 -0.649 RESID 34 (E): CA 58.394 58.394 57.931 0.463 RESID 34 (E): CB 27.605 27.605 28.392 -0.787 RESID 34 (E): H 8.532 8.532 8.128 0.404 RESID 35 (K): N 114.285 114.285 112.517 1.768 RESID 35 (K): HA 4.533 4.533 4.501 0.032 RESID 35 (K): C 175.530 175.530 174.579 0.951 RESID 35 (K): CA 57.364 57.364 56.540 0.824 RESID 35 (K): CB 36.533 36.533 35.212 1.321 RESID 35 (K): H 7.911 7.911 7.830 0.081 RESID 36 (Q): N 118.851 118.851 117.437 1.414 RESID 36 (Q): HA 5.027 5.027 5.381 -0.354 RESID 36 (Q): C 174.139 174.139 174.127 0.012 RESID 36 (Q): CA 54.503 54.503 53.629 0.874 RESID 36 (Q): CB 33.213 33.213 33.193 0.020 RESID 36 (Q): H 7.483 7.483 8.050 -0.567 RESID 37 (I): N 127.682 127.682 120.166 7.516 RESID 37 (I): HA 4.295 4.295 4.445 -0.150 RESID 37 (I): C 173.333 173.333 175.068 -1.735 RESID 37 (I): CA 62.286 62.286 61.292 0.994 RESID 37 (I): CB 38.021 38.021 38.915 -0.894 RESID 37 (I): H 9.208 9.208 8.988 0.220 RESID 38 (D): N 128.702 128.702 127.069 1.633 RESID 38 (D): HA 5.037 5.037 4.962 0.075 RESID 38 (D): C 175.147 175.147 174.196 0.951 RESID 38 (D): CA 51.870 51.870 52.433 -0.563 RESID 38 (D): CB 45.918 45.918 45.276 0.642 RESID 38 (D): H 9.380 9.380 9.095 0.285 RESID 39 (V): N 122.387 122.387 121.626 0.761 RESID 39 (V): HA 3.867 3.867 4.711 -0.844 RESID 39 (V): C 175.268 175.268 175.672 -0.404 RESID 39 (V): CA 63.888 63.888 61.604 2.284 RESID 39 (V): CB 33.671 33.671 33.574 0.097 RESID 39 (V): H 8.769 8.769 8.623 0.146 RESID 40 (E): N 128.576 128.576 126.633 1.943 RESID 40 (E): HA 4.267 4.267 4.536 -0.269 RESID 40 (E): C 175.711 175.711 176.108 -0.397 RESID 40 (E): CA 57.708 57.708 56.425 1.283 RESID 40 (E): CB 32.755 32.755 31.335 1.420 RESID 40 (E): H 9.512 9.512 8.616 0.896 RESID 41 (T): N 111.962 111.962 117.255 -5.293 RESID 41 (T): HA 4.423 4.423 4.538 -0.115 RESID 41 (T): C 171.559 171.559 172.148 -0.589 RESID 41 (T): CA 61.256 61.256 61.843 -0.587 RESID 41 (T): CB 71.901 71.901 70.677 1.224 RESID 41 (T): H 7.277 7.277 7.443 -0.166 RESID 42 (V): N 123.660 123.660 121.648 2.012 RESID 42 (V): HA 4.243 4.243 4.991 -0.748 RESID 42 (V): C 173.877 173.877 174.258 -0.381 RESID 42 (V): CA 60.684 60.684 59.366 1.318 RESID 42 (V): CB 34.015 34.015 34.260 -0.245 RESID 42 (V): H 8.264 8.264 8.417 -0.153 RESID 43 (A): N 126.970 126.970 128.806 -1.836 RESID 43 (A): HA 4.436 4.436 4.948 -0.512 RESID 43 (A): C 176.759 176.759 175.727 1.032 RESID 43 (A): CA 50.153 50.153 50.815 -0.662 RESID 43 (A): CB 20.737 20.737 22.425 -1.688 RESID 43 (A): H 7.420 7.420 9.086 -1.666 RESID 44 (D): N 120.831 120.831 122.477 -1.646 RESID 44 (D): HA 4.575 4.575 5.105 -0.530 RESID 44 (D): C 175.771 175.771 177.256 -1.485 RESID 44 (D): CA 54.159 54.159 52.949 1.210 RESID 44 (D): CB 41.798 41.798 42.817 -1.019 RESID 44 (D): H 8.285 8.285 8.634 -0.349 RESID 45 (R): N 118.015 118.015 116.943 1.072 RESID 45 (R): HA 3.560 3.560 4.286 -0.726 RESID 45 (R): C 175.764 175.764 176.621 -0.857 RESID 45 (R): CA 56.792 56.792 56.511 0.281 RESID 45 (R): CB 30.008 30.008 29.147 0.861 RESID 45 (R): H 8.020 8.020 8.197 -0.177 RESID 46 (N): N 113.620 113.620 117.697 -4.077 RESID 46 (N): HA 4.654 4.654 4.601 0.053 RESID 46 (N): C 175.090 175.090 175.530 -0.440 RESID 46 (N): CA 52.900 52.900 54.689 -1.789 RESID 46 (N): CB 37.792 37.792 39.108 -1.316 RESID 46 (N): H 8.184 8.184 8.173 0.011 RESID 47 (A): N 124.076 124.076 122.532 1.544 RESID 47 (A): HA 4.207 4.207 4.353 -0.146 RESID 47 (A): C 176.472 176.472 176.229 0.243 RESID 47 (A): CA 53.015 53.015 51.019 1.996 RESID 47 (A): CB 20.966 20.966 20.200 0.766 RESID 47 (A): H 7.515 7.515 7.311 0.204 RESID 48 (E): N 117.871 117.871 120.573 -2.702 RESID 48 (E): HA 4.778 4.778 4.208 0.570 RESID 48 (E): C 178.259 178.259 176.707 1.552 RESID 48 (E): CA 54.732 54.732 54.497 0.235 RESID 48 (E): CB 32.755 32.755 31.001 1.754 RESID 48 (E): H 8.327 8.327 7.909 0.418 RESID 49 (Y): N 122.704 122.704 119.422 3.282 RESID 49 (Y): HA 3.835 3.835 4.593 -0.757 RESID 49 (Y): C 176.809 176.809 177.762 -0.953 RESID 49 (Y): CA 62.744 62.744 62.369 0.375 RESID 49 (Y): CB 38.250 38.250 37.950 0.300 RESID 49 (Y): H 9.164 9.164 8.438 0.726 RESID 50 (D): N 114.152 114.152 118.005 -3.853 RESID 50 (D): HA 4.137 4.137 4.344 -0.207 RESID 50 (D): C 178.832 178.832 178.665 0.167 RESID 50 (D): CA 57.364 57.364 58.155 -0.791 RESID 50 (D): CB 39.737 39.737 40.077 -0.340 RESID 50 (D): H 8.516 8.516 8.788 -0.272 RESID 51 (Q): N 120.262 120.262 118.203 2.059 RESID 51 (Q): HA 3.912 3.912 4.030 -0.118 RESID 51 (Q): C 177.180 177.180 178.358 -1.178 RESID 51 (Q): CA 58.852 58.852 58.298 0.554 RESID 51 (Q): CB 28.864 28.864 28.491 0.373 RESID 51 (Q): H 7.290 7.290 7.581 -0.291 RESID 52 (F): N 121.864 121.864 119.518 2.346 RESID 52 (F): HA 3.247 3.247 4.213 -0.966 RESID 52 (F): C 175.697 175.697 177.597 -1.900 RESID 52 (F): CA 60.569 60.569 61.210 -0.641 RESID 52 (F): CB 38.593 38.593 38.230 0.363 RESID 52 (F): H 6.926 6.926 7.105 -0.179 RESID 53 (L): N 116.512 116.512 119.579 -3.067 RESID 53 (L): HA 3.193 3.193 3.843 -0.650 RESID 53 (L): C 179.877 179.877 178.718 1.159 RESID 53 (L): CA 56.449 56.449 58.662 -2.213 RESID 53 (L): CB 41.340 41.340 41.181 0.159 RESID 53 (L): H 7.382 7.382 7.770 -0.388 RESID 54 (E): N 119.308 119.308 118.367 0.941 RESID 54 (E): HA 3.658 3.658 3.933 -0.275 RESID 54 (E): C 179.371 179.371 179.025 0.346 RESID 54 (E): CA 59.244 59.244 59.220 0.024 RESID 54 (E): CB 28.978 28.978 29.206 -0.228 RESID 54 (E): H 7.275 7.275 7.926 -0.651 RESID 55 (D): N 119.986 119.986 119.104 0.882 RESID 55 (D): HA 4.313 4.313 4.464 -0.151 RESID 55 (D): C 179.573 179.573 178.612 0.961 RESID 55 (D): CA 57.364 57.364 57.027 0.337 RESID 55 (D): CB 40.195 40.195 41.273 -1.077 RESID 55 (D): H 8.354 8.354 7.747 0.607 RESID 56 (I): N 121.615 121.615 115.919 5.696 RESID 56 (I): HA 3.473 3.473 3.771 -0.298 RESID 56 (I): C 173.674 173.674 177.404 -3.730 RESID 56 (I): CA 64.461 64.461 63.465 0.996 RESID 56 (I): CB 36.762 36.762 36.809 -0.047 RESID 56 (I): H 8.093 8.093 7.853 0.240 RESID 57 (Q): N 113.032 113.032 118.958 -5.926 RESID 57 (Q): HA 4.147 4.147 3.920 0.227 RESID 57 (Q): C 178.899 178.899 177.260 1.639 RESID 57 (Q): CA 55.991 55.991 58.108 -2.117 RESID 57 (Q): CB 31.954 31.954 28.151 3.803 RESID 57 (Q): H 6.377 6.377 7.671 -1.294 RESID 58 (K): N 122.152 122.152 117.799 4.353 RESID 58 (K): HA 3.842 3.842 4.197 -0.355 RESID 58 (K): C 176.674 176.674 177.590 -0.916 RESID 58 (K): CA 59.424 59.424 57.399 2.025 RESID 58 (K): CB 32.069 32.069 31.407 0.662 RESID 58 (K): H 7.280 7.280 7.604 -0.324 RESID 59 (C): N 116.543 116.543 119.021 -2.478 RESID 59 (C): HA 4.146 4.146 4.362 -0.216 RESID 59 (C): C 175.056 175.056 174.404 0.652 RESID 59 (C): CA 58.623 58.623 59.564 -0.941 RESID 59 (C): CB 26.918 26.918 29.378 -2.460 RESID 59 (C): H 7.784 7.784 7.547 0.237 RESID 60 (G): N 109.550 109.550 107.183 2.367 RESID 60 (G): CA 42.318 42.318 44.885 -2.567 RESID 60 (G): H 7.542 7.542 7.408 0.134 RESID 61 (P): HA 4.228 4.228 4.724 -0.496 RESID 61 (P): C 177.079 177.079 176.757 0.322 RESID 61 (P): CA 64.117 64.117 62.469 1.647 RESID 61 (P): CB 31.496 31.496 30.345 1.151 RESID 62 (G): N 106.490 106.490 108.538 -2.048 RESID 62 (G): C 174.011 174.011 173.146 0.865 RESID 62 (G): CA 45.117 45.117 45.373 -0.256 RESID 62 (G): H 8.479 8.479 8.193 0.286 RESID 63 (E): N 119.465 119.465 118.364 1.101 RESID 63 (E): HA 4.298 4.298 4.767 -0.469 RESID 63 (E): C 173.775 173.775 174.603 -0.828 RESID 63 (E): CA 54.961 54.961 55.005 -0.044 RESID 63 (E): CB 33.557 33.557 34.502 -0.945 RESID 63 (E): H 7.001 7.001 7.923 -0.922 RESID 64 (C): N 111.402 111.402 118.205 -6.803 RESID 64 (C): HA 4.509 4.509 5.521 -1.012 RESID 64 (C): C 173.371 173.371 174.405 -1.034 RESID 64 (C): CA 55.647 55.647 56.907 -1.260 RESID 64 (C): CB 31.267 31.267 29.884 1.383 RESID 64 (C): H 6.622 6.622 8.783 -2.161 RESID 65 (R): N 117.835 117.835 121.693 -3.858 RESID 65 (R): HA 4.674 4.674 4.845 -0.171 RESID 65 (R): C 174.820 174.820 174.319 0.501 RESID 65 (R): CA 53.587 53.587 54.539 -0.952 RESID 65 (R): CB 39.737 39.737 32.395 7.342 RESID 65 (R): H 8.621 8.621 9.286 -0.665 RESID 66 (Y): N 114.314 114.314 120.339 -6.025 RESID 66 (Y): HA 6.075 6.075 5.842 0.233 RESID 66 (Y): C 176.068 176.068 174.949 1.119 RESID 66 (Y): CA 54.846 54.846 55.073 -0.227 RESID 66 (Y): CB 41.798 41.798 40.948 0.850 RESID 66 (Y): H 8.256 8.256 8.166 0.090 RESID 67 (G): N 107.717 107.717 106.990 0.727 RESID 67 (G): C 170.135 170.135 171.886 -1.751 RESID 67 (G): CA 45.575 45.575 44.024 1.551 RESID 67 (G): H 9.831 9.831 9.054 0.777 RESID 68 (L): N 127.494 127.494 124.521 2.973 RESID 68 (L): HA 5.494 5.494 5.789 -0.295 RESID 68 (L): C 173.674 173.674 174.729 -1.055 RESID 68 (L): CA 53.324 53.324 53.408 -0.084 RESID 68 (L): CB 47.177 47.177 44.752 2.425 RESID 68 (L): H 9.391 9.391 8.280 1.111 RESID 69 (F): N 126.775 126.775 129.195 -2.420 RESID 69 (F): HA 4.503 4.503 5.817 -1.314 RESID 69 (F): C 172.629 172.629 174.037 -1.408 RESID 69 (F): CA 56.334 56.334 54.544 1.790 RESID 69 (F): CB 43.744 43.744 42.676 1.068 RESID 69 (F): H 8.017 8.017 9.649 -1.632 RESID 70 (D): N 126.639 126.639 130.269 -3.630 RESID 70 (D): HA 4.791 4.791 5.617 -0.826 RESID 70 (D): C 172.764 172.764 175.111 -2.347 RESID 70 (D): CA 53.129 53.129 52.473 0.656 RESID 70 (D): CB 40.653 40.653 42.989 -2.336 RESID 70 (D): H 7.087 7.087 8.752 -1.665 RESID 71 (F): N 129.107 129.107 122.682 6.425 RESID 71 (F): HA 4.696 4.696 5.267 -0.571 RESID 71 (F): C 174.315 174.315 173.872 0.443 RESID 71 (F): CA 58.852 58.852 55.892 2.961 RESID 71 (F): CB 42.713 42.713 42.430 0.283 RESID 71 (F): H 8.656 8.656 7.953 0.703 RESID 72 (E): N 126.483 126.483 122.349 4.134 RESID 72 (E): HA 5.151 5.151 4.634 0.517 RESID 72 (E): C 175.090 175.090 175.090 0.000 RESID 72 (E): CA 54.732 54.732 55.666 -0.934 RESID 72 (E): CB 31.840 31.840 29.471 2.369 RESID 72 (E): H 8.134 8.134 8.774 -0.640 RESID 73 (Y): N 120.527 120.527 126.987 -6.460 RESID 73 (Y): HA 4.675 4.675 4.886 -0.211 RESID 73 (Y): C 172.966 172.966 174.856 -1.890 RESID 73 (Y): CA 55.991 55.991 57.275 -1.284 RESID 73 (Y): CB 39.509 39.509 41.537 -2.028 RESID 73 (Y): H 8.504 8.504 8.946 -0.442 RESID 74 (M): N 118.604 118.604 123.984 -5.380 RESID 74 (M): HA 4.729 4.729 4.964 -0.235 RESID 74 (M): C 176.000 176.000 174.677 1.323 RESID 74 (M): CA 53.930 53.930 55.404 -1.474 RESID 74 (M): CB 32.412 32.412 33.698 -1.286 RESID 74 (M): H 8.752 8.752 8.341 0.411 RESID 75 (H): N 123.810 123.810 122.380 1.430 RESID 75 (H): HA 4.675 4.675 4.959 -0.284 RESID 75 (H): C 174.112 174.112 173.602 0.510 RESID 75 (H): CA 55.762 55.762 55.620 0.142 RESID 75 (H): CB 32.755 32.755 33.428 -0.673 RESID 75 (H): H 8.902 8.902 8.929 -0.027 RESID 76 (Q): N 125.324 125.324 121.115 4.209 RESID 76 (Q): HA 4.296 4.296 4.670 -0.374 RESID 76 (Q): C 175.056 175.056 174.128 0.928 RESID 76 (Q): CA 55.189 55.189 54.954 0.235 RESID 76 (Q): CB 29.551 29.551 30.646 -1.095 RESID 76 (Q): H 8.292 8.292 8.528 -0.236 RESID 77 (C): N 123.013 123.013 123.091 -0.078 RESID 77 (C): HA 4.296 4.296 4.671 -0.375 RESID 77 (C): C 174.719 174.719 175.428 -0.709 RESID 77 (C): CA 58.738 58.738 58.221 0.517 RESID 77 (C): CB 27.948 27.948 30.087 -2.139 RESID 77 (C): H 8.420 8.420 8.661 -0.241 RESID 78 (Q): N 123.960 123.960 122.800 1.160 RESID 78 (Q): HA 4.100 4.100 3.972 0.128 RESID 78 (Q): C 176.910 176.910 175.216 1.694 RESID 78 (Q): CA 57.021 57.021 57.196 -0.174 RESID 78 (Q): CB 28.635 28.635 28.711 -0.076 RESID 78 (Q): H 8.658 8.658 8.981 -0.323 RESID 79 (G): N 111.173 111.173 103.216 7.957 RESID 79 (G): C 174.315 174.315 174.281 0.034 RESID 79 (G): CA 45.460 45.460 44.741 0.719 RESID 79 (G): H 8.636 8.636 7.883 0.753 RESID 80 (T): N 111.761 111.761 118.990 -7.229 RESID 80 (T): HA 4.483 4.483 4.252 0.231 RESID 80 (T): C 174.483 174.483 174.812 -0.329 RESID 80 (T): CA 60.912 60.912 63.346 -2.434 RESID 80 (T): CB 70.413 70.413 68.911 1.502 RESID 80 (T): H 7.730 7.730 7.703 0.027 RESID 81 (S): N 116.277 116.277 124.943 -8.666 RESID 81 (S): HA 3.810 3.810 4.446 -0.636 RESID 81 (S): C 174.517 174.517 174.157 0.360 RESID 81 (S): CA 58.738 58.738 58.821 -0.083 RESID 81 (S): CB 63.545 63.545 61.327 2.218 RESID 81 (S): H 8.312 8.312 8.779 -0.467 RESID 82 (E): N 121.911 121.911 122.435 -0.524 RESID 82 (E): HA 4.249 4.249 4.431 -0.182 RESID 82 (E): C 176.202 176.202 176.310 -0.108 RESID 82 (E): CA 56.449 56.449 56.126 0.323 RESID 82 (E): CB 30.695 30.695 30.268 0.427 RESID 82 (E): H 8.058 8.058 8.227 -0.169 RESID 83 (S): N 117.340 117.340 114.660 2.680 RESID 83 (S): HA 4.292 4.292 4.107 0.185 RESID 83 (S): C 174.146 174.146 173.453 0.693 RESID 83 (S): CA 58.165 58.165 58.807 -0.642 RESID 83 (S): CB 64.461 64.461 62.238 2.223 RESID 83 (S): H 8.355 8.355 8.288 0.067 RESID 84 (S): N 117.340 117.340 115.929 1.411 RESID 84 (S): HA 4.734 4.734 4.390 0.344 RESID 84 (S): C 173.236 173.236 174.528 -1.292 RESID 84 (S): CA 57.708 57.708 59.600 -1.892 RESID 84 (S): CB 64.919 64.919 63.973 0.946 RESID 84 (S): H 8.435 8.435 8.102 0.333 RESID 85 (K): N 123.283 123.283 125.740 -2.457 RESID 85 (K): HA 4.455 4.455 4.328 0.127 RESID 85 (K): C 176.236 176.236 175.703 0.533 RESID 85 (K): CA 56.677 56.677 56.481 0.196 RESID 85 (K): CB 32.755 32.755 33.037 -0.282 RESID 85 (K): H 8.274 8.274 8.586 -0.312 RESID 86 (K): N 125.176 125.176 127.897 -2.721 RESID 86 (K): HA 4.305 4.305 4.550 -0.245 RESID 86 (K): C 174.753 174.753 175.209 -0.456 RESID 86 (K): CA 54.388 54.388 54.563 -0.175 RESID 86 (K): CB 34.358 34.358 34.951 -0.593 RESID 86 (K): H 8.590 8.590 8.769 -0.179 RESID 87 (Q): N 118.903 118.903 126.135 -7.232 RESID 87 (Q): HA 5.169 5.169 4.485 0.684 RESID 87 (Q): C 175.562 175.562 175.376 0.186 RESID 87 (Q): CA 54.617 54.617 55.512 -0.895 RESID 87 (Q): CB 30.695 30.695 28.752 1.943 RESID 87 (Q): H 7.946 7.946 8.724 -0.778 RESID 88 (K): N 124.114 124.114 124.101 0.013 RESID 88 (K): HA 4.638 4.638 4.327 0.311 RESID 88 (K): C 174.449 174.449 174.271 0.178 RESID 88 (K): CA 55.418 55.418 55.322 0.097 RESID 88 (K): CB 36.876 36.876 35.381 1.495 RESID 88 (K): H 9.258 9.258 8.110 1.148 RESID 89 (L): N 123.968 123.968 124.093 -0.125 RESID 89 (L): HA 5.120 5.120 5.057 0.063 RESID 89 (L): C 176.843 176.843 175.703 1.140 RESID 89 (L): CA 54.617 54.617 54.005 0.612 RESID 89 (L): CB 43.972 43.972 42.779 1.193 RESID 89 (L): H 8.318 8.318 8.608 -0.290 RESID 90 (F): N 118.366 118.366 121.615 -3.249 RESID 90 (F): HA 5.447 5.447 5.422 0.025 RESID 90 (F): C 171.786 171.786 174.833 -3.047 RESID 90 (F): CA 55.189 55.189 56.439 -1.250 RESID 90 (F): CB 43.286 43.286 42.558 0.728 RESID 90 (F): H 8.465 8.465 9.348 -0.883 RESID 91 (L): N 121.719 121.719 125.888 -4.169 RESID 91 (L): HA 5.505 5.505 5.762 -0.257 RESID 91 (L): C 174.449 174.449 175.250 -0.801 RESID 91 (L): CA 52.900 52.900 53.444 -0.544 RESID 91 (L): CB 47.177 47.177 45.451 1.726 RESID 91 (L): H 8.437 8.437 9.329 -0.892 RESID 92 (M): N 126.389 126.389 124.606 1.783 RESID 92 (M): HA 6.176 6.176 5.998 0.178 RESID 92 (M): C 176.169 176.169 175.240 0.929 RESID 92 (M): CA 53.015 53.015 53.609 -0.594 RESID 92 (M): CB 39.623 39.623 36.473 3.150 RESID 92 (M): H 10.273 10.273 9.236 1.037 RESID 93 (S): N 120.841 120.841 119.135 1.706 RESID 93 (S): HA 4.885 4.885 5.059 -0.174 RESID 93 (S): C 172.225 172.225 173.768 -1.543 RESID 93 (S): CA 56.563 56.563 58.124 -1.561 RESID 93 (S): CB 63.545 63.545 64.249 -0.704 RESID 93 (S): H 9.038 9.038 9.100 -0.062 RESID 94 (W): N 129.918 129.918 132.406 -2.488 RESID 94 (W): HA 5.147 5.147 5.198 -0.051 RESID 94 (W): C 173.270 173.270 174.843 -1.573 RESID 94 (W): CA 54.961 54.961 57.296 -2.335 RESID 94 (W): CB 30.695 30.695 30.034 0.661 RESID 94 (W): H 9.001 9.001 8.883 0.118 RESID 95 (C): N 122.538 122.538 127.806 -5.268 RESID 95 (C): HA 4.821 4.821 4.772 0.049 RESID 95 (C): CA 53.813 53.813 56.345 -2.532 RESID 95 (C): H 7.319 7.319 8.982 -1.663 RESID 96 (P): HA 3.819 3.819 4.505 -0.686 RESID 96 (P): C 177.888 177.888 176.807 1.081 RESID 96 (P): CA 61.828 61.828 63.414 -1.586 RESID 96 (P): CB 31.840 31.840 31.343 0.497 RESID 97 (D): N 118.960 118.960 123.863 -4.903 RESID 97 (D): HA 4.058 4.058 4.505 -0.447 RESID 97 (D): C 176.809 176.809 176.884 -0.075 RESID 97 (D): CA 56.906 56.906 55.719 1.187 RESID 97 (D): CB 40.882 40.882 41.064 -0.182 RESID 97 (D): H 8.040 8.040 8.234 -0.194 RESID 98 (T): N 104.267 104.267 112.707 -8.440 RESID 98 (T): HA 3.856 3.856 4.361 -0.505 RESID 98 (T): C 174.921 174.921 174.216 0.705 RESID 98 (T): CA 61.599 61.599 61.924 -0.325 RESID 98 (T): CB 68.925 68.925 68.874 0.051 RESID 98 (T): H 6.917 6.917 8.055 -1.138 RESID 99 (A): N 125.807 125.807 124.806 1.001 RESID 99 (A): HA 4.016 4.016 4.463 -0.447 RESID 99 (A): C 177.045 177.045 176.317 0.728 RESID 99 (A): CA 52.099 52.099 51.499 0.600 RESID 99 (A): CB 19.020 19.020 19.786 -0.766 RESID 99 (A): H 7.496 7.496 7.378 0.118 RESID 100 (K): N 119.465 119.465 119.296 0.169 RESID 100 (K): HA 4.085 4.085 4.223 -0.138 RESID 100 (K): C 178.832 178.832 177.926 0.906 RESID 100 (K): CA 56.334 56.334 56.168 0.166 RESID 100 (K): CB 32.527 32.527 33.148 -0.621 RESID 100 (K): H 8.271 8.271 8.167 0.104 RESID 101 (V): N 123.351 123.351 127.251 -3.900 RESID 101 (V): HA 3.397 3.397 3.705 -0.308 RESID 101 (V): C 177.584 177.584 176.880 0.704 RESID 101 (V): CA 66.979 66.979 65.500 1.479 RESID 101 (V): CB 31.496 31.496 31.994 -0.498 RESID 101 (V): H 8.518 8.518 8.892 -0.374 RESID 102 (K): N 118.249 118.249 117.128 1.121 RESID 102 (K): HA 3.931 3.931 3.982 -0.051 RESID 102 (K): C 179.540 179.540 179.063 0.477 RESID 102 (K): CA 59.882 59.882 59.274 0.608 RESID 102 (K): CB 32.298 32.298 31.749 0.549 RESID 102 (K): H 8.558 8.558 8.439 0.119 RESID 103 (K): N 118.668 118.668 117.688 0.980 RESID 103 (K): HA 4.118 4.118 4.304 -0.186 RESID 103 (K): C 177.921 177.921 178.618 -0.697 RESID 103 (K): CA 58.394 58.394 58.589 -0.195 RESID 103 (K): CB 31.840 31.840 32.787 -0.947 RESID 103 (K): H 6.854 6.854 7.837 -0.983 RESID 104 (K): N 119.199 119.199 119.792 -0.593 RESID 104 (K): HA 3.894 3.894 4.660 -0.766 RESID 104 (K): C 180.011 180.011 178.325 1.686 RESID 104 (K): CA 60.684 60.684 57.979 2.705 RESID 104 (K): CB 31.725 31.725 31.790 -0.064 RESID 104 (K): H 8.048 8.048 7.645 0.403 RESID 105 (M): N 118.021 118.021 119.324 -1.303 RESID 105 (M): HA 4.121 4.121 4.168 -0.047 RESID 105 (M): C 178.899 178.899 177.614 1.285 RESID 105 (M): CA 58.509 58.509 56.472 2.037 RESID 105 (M): CB 32.069 32.069 32.352 -0.283 RESID 105 (M): H 8.546 8.546 8.052 0.494 RESID 106 (L): N 122.895 122.895 118.796 4.099 RESID 106 (L): HA 4.036 4.036 3.932 0.104 RESID 106 (L): C 179.910 179.910 179.027 0.883 RESID 106 (L): CA 58.165 58.165 57.807 0.358 RESID 106 (L): CB 41.912 41.912 41.236 0.676 RESID 106 (L): H 7.674 7.674 7.400 0.274 RESID 107 (Y): N 119.036 119.036 113.848 5.188 RESID 107 (Y): HA 4.034 4.034 4.516 -0.482 RESID 107 (Y): C 181.360 181.360 177.113 4.247 RESID 107 (Y): CA 60.912 60.912 57.876 3.036 RESID 107 (Y): CB 37.677 37.677 36.566 1.111 RESID 107 (Y): H 8.669 8.669 8.344 0.325 RESID 108 (S): N 118.372 118.372 117.088 1.284 RESID 108 (S): HA 4.324 4.324 3.872 0.452 RESID 108 (S): C 178.023 178.023 176.500 1.523 RESID 108 (S): CA 62.286 62.286 61.814 0.472 RESID 108 (S): CB 63.545 63.545 62.446 1.099 RESID 108 (S): H 8.973 8.973 7.386 1.587 RESID 109 (S): N 116.727 116.727 116.013 0.714 RESID 109 (S): HA 4.292 4.292 4.427 -0.135 RESID 109 (S): C 176.405 176.405 176.139 0.266 RESID 109 (S): CA 61.370 61.370 60.699 0.671 RESID 109 (S): CB 63.202 63.202 63.151 0.051 RESID 109 (S): H 8.353 8.353 7.513 0.840 RESID 110 (S): N 115.229 115.229 119.449 -4.220 RESID 110 (S): HA 4.549 4.549 3.990 0.559 RESID 110 (S): C 172.899 172.899 176.018 -3.119 RESID 110 (S): CA 59.424 59.424 61.766 -2.342 RESID 110 (S): CB 62.973 62.973 62.936 0.037 RESID 110 (S): H 7.236 7.236 7.483 -0.247 RESID 111 (F): N 120.978 120.978 120.951 0.027 RESID 111 (F): HA 4.015 4.015 3.758 0.257 RESID 111 (F): C 177.483 177.483 176.892 0.591 RESID 111 (F): CA 57.708 57.708 61.493 -3.785 RESID 111 (F): CB 38.364 38.364 39.148 -0.784 RESID 111 (F): H 7.069 7.069 8.687 -1.618 RESID 112 (D): N 116.485 116.485 118.488 -2.003 RESID 112 (D): HA 3.753 3.753 4.339 -0.586 RESID 112 (D): C 177.281 177.281 177.499 -0.218 RESID 112 (D): CA 57.479 57.479 56.117 1.362 RESID 112 (D): CB 40.424 40.424 41.051 -0.627 RESID 112 (D): H 8.305 8.305 7.775 0.530 RESID 113 (A): N 121.059 121.059 121.813 -0.754 RESID 113 (A): HA 3.753 3.753 4.074 -0.321 RESID 113 (A): C 180.416 180.416 180.026 0.390 RESID 113 (A): CA 54.846 54.846 54.833 0.013 RESID 113 (A): CB 17.075 17.075 18.610 -1.535 RESID 113 (A): H 7.393 7.393 7.432 -0.039 RESID 114 (L): N 118.535 118.535 116.096 2.439 RESID 114 (L): HA 3.632 3.632 3.909 -0.277 RESID 114 (L): C 178.191 178.191 178.094 0.097 RESID 114 (L): CA 56.906 56.906 57.301 -0.395 RESID 114 (L): CB 41.340 41.340 40.289 1.051 RESID 114 (L): H 6.647 6.647 7.746 -1.099 RESID 115 (K): N 117.340 117.340 118.301 -0.961 RESID 115 (K): HA 3.229 3.229 3.708 -0.479 RESID 115 (K): C 179.877 179.877 177.811 2.066 RESID 115 (K): CA 59.424 59.424 59.321 0.103 RESID 115 (K): CB 31.954 31.954 31.639 0.315 RESID 115 (K): H 7.730 7.730 7.625 0.105 RESID 116 (K): N 116.144 116.144 117.228 -1.084 RESID 116 (K): HA 3.700 3.700 4.084 -0.384 RESID 116 (K): C 177.652 177.652 177.765 -0.113 RESID 116 (K): CA 58.394 58.394 58.245 0.149 RESID 116 (K): CB 32.527 32.527 32.358 0.169 RESID 116 (K): H 7.714 7.714 7.334 0.380 RESID 117 (S): N 111.789 111.789 114.670 -2.881 RESID 117 (S): HA 4.179 4.179 4.374 -0.195 RESID 117 (S): C 174.483 174.483 175.674 -1.191 RESID 117 (S): CA 60.912 60.912 60.281 0.631 RESID 117 (S): CB 64.232 64.232 64.087 0.145 RESID 117 (S): H 6.957 6.957 7.649 -0.692 RESID 118 (L): N 122.293 122.293 121.786 0.507 RESID 118 (L): HA 3.922 3.922 3.092 0.830 RESID 118 (L): C 175.730 175.730 175.414 0.316 RESID 118 (L): CA 52.214 52.214 53.397 -1.183 RESID 118 (L): CB 37.448 37.448 39.495 -2.046 RESID 118 (L): H 6.997 6.997 7.941 -0.944 RESID 119 (V): N 121.059 121.059 120.869 0.190 RESID 119 (V): HA 3.627 3.627 3.836 -0.209 RESID 119 (V): C 178.697 178.697 177.402 1.295 RESID 119 (V): CA 64.919 64.919 63.890 1.029 RESID 119 (V): CB 31.382 31.382 33.044 -1.663 RESID 119 (V): H 7.347 7.347 7.592 -0.245 RESID 120 (G): N 117.377 117.377 115.436 1.941 RESID 120 (G): C 174.517 174.517 174.025 0.492 RESID 120 (G): CA 44.888 44.888 44.734 0.154 RESID 120 (G): H 9.077 9.077 8.751 0.326 RESID 121 (V): N 122.254 122.254 122.531 -0.277 RESID 121 (V): HA 3.762 3.762 3.912 -0.150 RESID 121 (V): C 175.966 175.966 176.575 -0.609 RESID 121 (V): CA 64.117 64.117 64.065 0.052 RESID 121 (V): CB 31.611 31.611 31.091 0.520 RESID 121 (V): H 7.316 7.316 7.524 -0.208 RESID 122 (Q): N 123.484 123.484 126.509 -3.025 RESID 122 (Q): HA 4.253 4.253 4.359 -0.106 RESID 122 (Q): C 174.854 174.854 175.719 -0.865 RESID 122 (Q): CA 56.105 56.105 56.138 -0.033 RESID 122 (Q): CB 31.039 31.039 29.687 1.352 RESID 122 (Q): H 8.678 8.678 8.138 0.540 RESID 123 (K): N 117.871 117.871 120.185 -2.314 RESID 123 (K): HA 4.310 4.310 4.353 -0.043 RESID 123 (K): C 173.000 173.000 174.205 -1.205 RESID 123 (K): CA 53.358 53.358 55.489 -2.131 RESID 123 (K): CB 34.816 34.816 33.614 1.202 RESID 123 (K): H 6.726 6.726 7.155 -0.429 RESID 124 (Y): N 123.352 123.352 122.046 1.306 RESID 124 (Y): HA 5.899 5.899 6.030 -0.131 RESID 124 (Y): C 175.663 175.663 175.205 0.458 RESID 124 (Y): CA 54.846 54.846 54.961 -0.115 RESID 124 (Y): CB 40.424 40.424 39.996 0.428 RESID 124 (Y): H 8.441 8.441 7.864 0.577 RESID 125 (I): N 122.835 122.835 122.078 0.757 RESID 125 (I): HA 4.402 4.402 4.698 -0.296 RESID 125 (I): C 174.348 174.348 174.040 0.308 RESID 125 (I): CA 59.882 59.882 59.164 0.718 RESID 125 (I): CB 42.256 42.256 42.947 -0.691 RESID 125 (I): H 9.123 9.123 9.382 -0.259 RESID 126 (Q): N 126.869 126.869 123.232 3.637 RESID 126 (Q): HA 4.877 4.877 4.908 -0.031 RESID 126 (Q): C 174.146 174.146 174.172 -0.026 RESID 126 (Q): CA 55.075 55.075 54.182 0.893 RESID 126 (Q): CB 29.551 29.551 31.513 -1.962 RESID 126 (Q): H 8.916 8.916 8.542 0.374 RESID 127 (A): N 127.414 127.414 128.286 -0.872 RESID 127 (A): HA 4.963 4.963 4.887 0.076 RESID 127 (A): C 176.539 176.539 176.977 -0.438 RESID 127 (A): CA 50.954 50.954 51.069 -0.115 RESID 127 (A): CB 21.882 21.882 20.769 1.113 RESID 127 (A): H 8.829 8.829 9.121 -0.292 RESID 128 (T): N 112.753 112.753 114.816 -2.063 RESID 128 (T): HA 3.994 3.994 4.590 -0.596 RESID 128 (T): C 172.933 172.933 174.487 -1.554 RESID 128 (T): CA 60.912 60.912 61.986 -1.074 RESID 128 (T): CB 70.527 70.527 69.195 1.332 RESID 128 (T): H 9.350 9.350 8.791 0.559 RESID 129 (D): N 118.551 118.551 118.055 0.496 RESID 129 (D): HA 4.578 4.578 4.565 0.013 RESID 129 (D): C 176.573 176.573 176.230 0.343 RESID 129 (D): CA 53.015 53.015 53.316 -0.301 RESID 129 (D): CB 43.744 43.744 43.295 0.449 RESID 129 (D): H 7.602 7.602 7.466 0.136 RESID 130 (L): N 122.387 122.387 122.851 -0.464 RESID 130 (L): HA 3.977 3.977 4.531 -0.554 RESID 130 (L): C 179.202 179.202 178.230 0.972 RESID 130 (L): CA 58.051 58.051 57.124 0.927 RESID 130 (L): CB 41.569 41.569 42.279 -0.710 RESID 130 (L): H 8.910 8.910 8.661 0.249 RESID 131 (S): N 116.410 116.410 115.064 1.346 RESID 131 (S): HA 3.856 3.856 4.183 -0.327 RESID 131 (S): C 177.180 177.180 176.092 1.088 RESID 131 (S): CA 62.515 62.515 61.791 0.724 RESID 131 (S): CB 68.352 68.352 63.113 5.239 RESID 131 (S): H 8.645 8.645 8.999 -0.354 RESID 132 (E): N 120.840 120.840 117.072 3.768 RESID 132 (E): HA 4.070 4.070 4.386 -0.316 RESID 132 (E): C 175.427 175.427 176.025 -0.598 RESID 132 (E): CA 57.021 57.021 55.837 1.184 RESID 132 (E): CB 31.039 31.039 29.477 1.562 RESID 132 (E): H 7.749 7.749 7.824 -0.075 RESID 133 (A): N 117.182 117.182 119.894 -2.712 RESID 133 (A): HA 4.351 4.351 4.720 -0.369 RESID 133 (A): C 175.730 175.730 177.440 -1.710 RESID 133 (A): CA 50.382 50.382 51.525 -1.143 RESID 133 (A): CB 20.279 20.279 20.689 -0.411 RESID 133 (A): H 7.347 7.347 7.485 -0.138 RESID 134 (S): N 115.197 115.197 115.470 -0.273 RESID 134 (S): HA 4.185 4.185 4.428 -0.243 RESID 134 (S): C 173.067 173.067 175.825 -2.758 RESID 134 (S): CA 58.509 58.509 57.526 0.983 RESID 134 (S): CB 64.690 64.690 64.874 -0.184 RESID 134 (S): H 7.061 7.061 7.641 -0.580 RESID 135 (R): N 122.190 122.190 123.431 -1.241 RESID 135 (R): HA 4.185 4.185 3.814 0.371 RESID 135 (R): C 177.888 177.888 178.185 -0.297 RESID 135 (R): CA 60.111 60.111 58.769 1.342 RESID 135 (R): CB 29.551 29.551 29.245 0.306 RESID 135 (R): H 8.961 8.961 8.952 0.009 RESID 136 (E): N 115.480 115.480 119.461 -3.981 RESID 136 (E): HA 3.795 3.795 4.090 -0.295 RESID 136 (E): C 178.865 178.865 177.833 1.032 RESID 136 (E): CA 59.997 59.997 59.163 0.834 RESID 136 (E): CB 28.749 28.749 29.357 -0.608 RESID 136 (E): H 8.588 8.588 8.625 -0.037 RESID 137 (A): N 123.947 123.947 121.703 2.244 RESID 137 (A): HA 3.922 3.922 4.223 -0.301 RESID 137 (A): C 181.191 181.191 179.531 1.660 RESID 137 (A): CA 54.846 54.846 54.412 0.434 RESID 137 (A): CB 18.334 18.334 18.863 -0.529 RESID 137 (A): H 7.578 7.578 7.357 0.221 RESID 138 (V): N 119.326 119.326 118.751 0.575 RESID 138 (V): HA 3.905 3.905 3.536 0.369 RESID 138 (V): C 177.584 177.584 177.675 -0.091 RESID 138 (V): CA 66.635 66.635 66.058 0.577 RESID 138 (V): CB 31.039 31.039 30.664 0.375 RESID 138 (V): H 8.108 8.108 8.470 -0.362 RESID 139 (E): N 119.418 119.418 120.277 -0.859 RESID 139 (E): HA 4.071 4.071 3.872 0.199 RESID 139 (E): C 178.157 178.157 178.143 0.014 RESID 139 (E): CA 60.569 60.569 59.872 0.697 RESID 139 (E): CB 29.093 29.093 29.157 -0.064 RESID 139 (E): H 8.248 8.248 8.048 0.200 RESID 140 (E): N 116.410 116.410 116.365 0.045 RESID 140 (E): HA 3.731 3.731 4.090 -0.359 RESID 140 (E): C 179.202 179.202 178.109 1.093 RESID 140 (E): CA 59.424 59.424 58.939 0.485 RESID 140 (E): CB 29.093 29.093 29.245 -0.152 RESID 140 (E): H 7.305 7.305 8.137 -0.832 RESID 141 (K): N 118.210 118.210 117.415 0.795 RESID 141 (K): HA 3.930 3.930 4.259 -0.329 RESID 141 (K): C 179.607 179.607 178.467 1.140 RESID 141 (K): CA 58.394 58.394 58.108 0.287 RESID 141 (K): CB 32.183 32.183 32.666 -0.483 RESID 141 (K): H 7.292 7.292 7.403 -0.111 RESID 142 (L): N 119.472 119.472 118.779 0.693 RESID 142 (L): HA 3.680 3.680 4.561 -0.881 RESID 142 (L): C 178.663 178.663 178.761 -0.098 RESID 142 (L): CA 57.364 57.364 57.792 -0.428 RESID 142 (L): CB 40.424 40.424 41.604 -1.180 RESID 142 (L): H 8.112 8.112 7.957 0.155 RESID 143 (R): N 117.384 117.384 118.590 -1.206 RESID 143 (R): HA 3.960 3.960 4.695 -0.735 RESID 143 (R): C 177.989 177.989 178.209 -0.220 RESID 143 (R): CA 58.051 58.051 56.951 1.100 RESID 143 (R): CB 30.695 30.695 28.635 2.060 RESID 143 (R): H 7.832 7.832 8.549 -0.717 RESID 144 (A): N 121.192 121.192 121.273 -0.081 RESID 144 (A): HA 4.081 4.081 4.200 -0.119 RESID 144 (A): C 178.697 178.697 178.381 0.316 RESID 144 (A): CA 53.930 53.930 54.699 -0.769 RESID 144 (A): CB 18.791 18.791 17.784 1.007 RESID 144 (A): H 7.284 7.284 7.984 -0.700 RESID 145 (T): N 109.503 109.503 112.098 -2.595 RESID 145 (T): HA 4.270 4.270 4.180 0.090 RESID 145 (T): C 174.787 174.787 175.362 -0.575 RESID 145 (T): CA 61.828 61.828 64.362 -2.534 RESID 145 (T): CB 68.925 68.925 69.158 -0.233 RESID 145 (T): H 7.690 7.690 7.408 0.282 RESID 146 (D): N 122.786 122.786 120.785 2.001 RESID 146 (D): HA 4.544 4.544 4.643 -0.099 RESID 146 (D): C 176.000 176.000 176.193 -0.193 RESID 146 (D): CA 54.732 54.732 55.656 -0.924 RESID 146 (D): CB 41.111 41.111 41.219 -0.108 RESID 146 (D): H 7.873 7.873 7.698 0.175 RESID 147 (R): N 120.926 120.926 122.314 -1.388 RESID 147 (R): HA 4.270 4.270 4.145 0.125 RESID 147 (R): C 175.427 175.427 174.588 0.839 RESID 147 (R): CA 56.105 56.105 56.364 -0.259 RESID 147 (R): CB 30.695 30.695 30.459 0.236 RESID 147 (R): H 8.048 8.048 8.094 -0.046 N HA C CA CB H RESID 3 (S): 0.350 -0.189 1.433 0.135 -0.229 0.300 RESID 4 (G): -1.418 ----- 1.520 0.258 ----- 0.123 RESID 5 (V): -0.258 -0.625 1.742 2.603 -1.878 -0.586 RESID 6 (T): -8.376 -0.112 0.264 -2.014 1.251 -0.705 RESID 7 (V): -5.335 -0.271 0.743 0.411 1.262 -0.004 RESID 8 (S): 1.691 -0.404 0.841 1.688 -0.825 0.449 RESID 9 (D): 2.020 -0.082 0.714 0.689 -0.509 0.161 RESID 10 (V): -1.203 0.282 1.246 -1.200 0.751 -0.041 RESID 11 (C): 3.660 -0.480 -0.663 1.062 0.167 -0.018 RESID 12 (K): -3.392 -0.306 0.383 0.037 -0.573 -0.828 RESID 13 (T): -0.786 -0.097 0.811 -0.728 -1.051 -0.087 RESID 14 (T): 0.227 -0.035 0.627 0.972 -6.244 0.483 RESID 15 (Y): -2.214 -0.019 -0.147 -0.203 0.207 -0.119 RESID 16 (E): 1.487 -0.286 -0.464 0.070 -0.469 -0.304 RESID 17 (E): -1.494 -0.050 0.384 0.430 -0.557 0.238 RESID 18 (I): -2.237 -0.489 0.138 2.274 0.308 -0.124 RESID 19 (K): 3.241 -0.428 -0.687 1.026 1.153 0.467 RESID 20 (K): -3.835 -0.095 0.301 -0.282 -0.775 1.164 RESID 21 (D): -2.907 -0.107 0.112 0.876 0.522 -1.719 RESID 22 (K): 1.595 -0.147 0.872 -0.411 -1.508 -0.715 RESID 23 (K): -3.465 -0.573 -0.791 2.065 1.621 -0.645 RESID 24 (H): -8.500 -0.997 -0.539 -4.962 2.982 -1.997 RESID 25 (R): -1.801 -0.348 -2.947 -2.903 -0.895 0.121 RESID 26 (Y): -10.664 0.240 -0.970 -0.640 -0.215 -1.545 RESID 27 (V): -9.407 0.229 0.916 0.168 0.542 1.001 RESID 28 (I): -2.921 0.936 1.218 0.049 0.619 0.220 RESID 29 (F): -1.940 0.636 -0.617 -0.013 2.621 0.411 RESID 30 (Y): -4.810 0.734 3.042 -1.408 -0.658 0.465 RESID 31 (I): -7.784 -0.283 0.011 1.728 -1.137 0.348 RESID 32 (R): 2.965 -0.286 0.995 -1.134 0.325 0.024 RESID 33 (D): 6.013 -0.080 -1.799 -0.223 0.423 0.460 RESID 34 (E): -2.552 0.748 -0.649 0.463 -0.787 0.404 RESID 35 (K): 1.768 0.032 0.951 0.824 1.321 0.081 RESID 36 (Q): 1.414 -0.354 0.012 0.874 0.020 -0.567 RESID 37 (I): 7.516 -0.150 -1.735 0.994 -0.894 0.220 RESID 38 (D): 1.633 0.075 0.951 -0.563 0.642 0.285 RESID 39 (V): 0.761 -0.844 -0.404 2.284 0.097 0.146 RESID 40 (E): 1.943 -0.269 -0.397 1.283 1.420 0.896 RESID 41 (T): -5.293 -0.115 -0.589 -0.587 1.224 -0.166 RESID 42 (V): 2.012 -0.748 -0.381 1.318 -0.245 -0.153 RESID 43 (A): -1.836 -0.512 1.032 -0.662 -1.688 -1.666 RESID 44 (D): -1.646 -0.530 -1.485 1.210 -1.019 -0.349 RESID 45 (R): 1.072 -0.726 -0.857 0.281 0.861 -0.177 RESID 46 (N): -4.077 0.053 -0.440 -1.789 -1.316 0.011 RESID 47 (A): 1.544 -0.146 0.243 1.996 0.766 0.204 RESID 48 (E): -2.702 0.570 1.552 0.235 1.754 0.418 RESID 49 (Y): 3.282 -0.757 -0.953 0.375 0.300 0.726 RESID 50 (D): -3.853 -0.207 0.167 -0.791 -0.340 -0.272 RESID 51 (Q): 2.059 -0.118 -1.178 0.554 0.373 -0.291 RESID 52 (F): 2.346 -0.966 -1.900 -0.641 0.363 -0.179 RESID 53 (L): -3.067 -0.650 1.159 -2.213 0.159 -0.388 RESID 54 (E): 0.941 -0.275 0.346 0.024 -0.228 -0.651 RESID 55 (D): 0.882 -0.151 0.961 0.337 -1.077 0.607 RESID 56 (I): 5.696 -0.298 -3.730 0.996 -0.047 0.240 RESID 57 (Q): -5.926 0.227 1.639 -2.117 3.803 -1.294 RESID 58 (K): 4.353 -0.355 -0.916 2.025 0.662 -0.324 RESID 59 (C): -2.478 -0.216 0.652 -0.941 -2.460 0.237 RESID 60 (G): 2.367 ----- ----- -2.567 ----- 0.134 RESID 61 (P): ----- -0.496 0.322 1.647 1.151 ----- RESID 62 (G): -2.048 ----- 0.865 -0.256 ----- 0.286 RESID 63 (E): 1.101 -0.469 -0.828 -0.044 -0.945 -0.922 RESID 64 (C): -6.803 -1.012 -1.034 -1.260 1.383 -2.161 RESID 65 (R): -3.858 -0.171 0.501 -0.952 7.342 -0.665 RESID 66 (Y): -6.025 0.233 1.119 -0.227 0.850 0.090 RESID 67 (G): 0.727 ----- -1.751 1.551 ----- 0.777 RESID 68 (L): 2.973 -0.295 -1.055 -0.084 2.425 1.111 RESID 69 (F): -2.420 -1.314 -1.408 1.790 1.068 -1.632 RESID 70 (D): -3.630 -0.826 -2.347 0.656 -2.336 -1.665 RESID 71 (F): 6.425 -0.571 0.443 2.961 0.283 0.703 RESID 72 (E): 4.134 0.517 0.000 -0.934 2.369 -0.640 RESID 73 (Y): -6.460 -0.211 -1.890 -1.284 -2.028 -0.442 RESID 74 (M): -5.380 -0.235 1.323 -1.474 -1.286 0.411 RESID 75 (H): 1.430 -0.284 0.510 0.142 -0.673 -0.027 RESID 76 (Q): 4.209 -0.374 0.928 0.235 -1.095 -0.236 RESID 77 (C): -0.078 -0.375 -0.709 0.517 -2.139 -0.241 RESID 78 (Q): 1.160 0.128 1.694 -0.174 -0.076 -0.323 RESID 79 (G): 7.957 ----- 0.034 0.719 ----- 0.753 RESID 80 (T): -7.229 0.231 -0.329 -2.434 1.502 0.027 RESID 81 (S): -8.666 -0.636 0.360 -0.083 2.218 -0.467 RESID 82 (E): -0.524 -0.182 -0.108 0.323 0.427 -0.169 RESID 83 (S): 2.680 0.185 0.693 -0.642 2.223 0.067 RESID 84 (S): 1.411 0.344 -1.292 -1.892 0.946 0.333 RESID 85 (K): -2.457 0.127 0.533 0.196 -0.282 -0.312 RESID 86 (K): -2.721 -0.245 -0.456 -0.175 -0.593 -0.179 RESID 87 (Q): -7.232 0.684 0.186 -0.895 1.943 -0.778 RESID 88 (K): 0.013 0.311 0.178 0.097 1.495 1.148 RESID 89 (L): -0.125 0.063 1.140 0.612 1.193 -0.290 RESID 90 (F): -3.249 0.025 -3.047 -1.250 0.728 -0.883 RESID 91 (L): -4.169 -0.257 -0.801 -0.544 1.726 -0.892 RESID 92 (M): 1.783 0.178 0.929 -0.594 3.150 1.037 RESID 93 (S): 1.706 -0.174 -1.543 -1.561 -0.704 -0.062 RESID 94 (W): -2.488 -0.051 -1.573 -2.335 0.661 0.118 RESID 95 (C): -5.268 0.049 ----- -2.532 ----- -1.663 RESID 96 (P): ----- -0.686 1.081 -1.586 0.497 ----- RESID 97 (D): -4.903 -0.447 -0.075 1.187 -0.182 -0.194 RESID 98 (T): -8.440 -0.505 0.705 -0.325 0.051 -1.138 RESID 99 (A): 1.001 -0.447 0.728 0.600 -0.766 0.118 RESID 100 (K): 0.169 -0.138 0.906 0.166 -0.621 0.104 RESID 101 (V): -3.900 -0.308 0.704 1.479 -0.498 -0.374 RESID 102 (K): 1.121 -0.051 0.477 0.608 0.549 0.119 RESID 103 (K): 0.980 -0.186 -0.697 -0.195 -0.947 -0.983 RESID 104 (K): -0.593 -0.766 1.686 2.705 -0.064 0.403 RESID 105 (M): -1.303 -0.047 1.285 2.037 -0.283 0.494 RESID 106 (L): 4.099 0.104 0.883 0.358 0.676 0.274 RESID 107 (Y): 5.188 -0.482 4.247 3.036 1.111 0.325 RESID 108 (S): 1.284 0.452 1.523 0.472 1.099 1.587 RESID 109 (S): 0.714 -0.135 0.266 0.671 0.051 0.840 RESID 110 (S): -4.220 0.559 -3.119 -2.342 0.037 -0.247 RESID 111 (F): 0.027 0.257 0.591 -3.785 -0.784 -1.618 RESID 112 (D): -2.003 -0.586 -0.218 1.362 -0.627 0.530 RESID 113 (A): -0.754 -0.321 0.390 0.013 -1.535 -0.039 RESID 114 (L): 2.439 -0.277 0.097 -0.395 1.051 -1.099 RESID 115 (K): -0.961 -0.479 2.066 0.103 0.315 0.105 RESID 116 (K): -1.084 -0.384 -0.113 0.149 0.169 0.380 RESID 117 (S): -2.881 -0.195 -1.191 0.631 0.145 -0.692 RESID 118 (L): 0.507 0.830 0.316 -1.183 -2.046 -0.944 RESID 119 (V): 0.190 -0.209 1.295 1.029 -1.663 -0.245 RESID 120 (G): 1.941 ----- 0.492 0.154 ----- 0.326 RESID 121 (V): -0.277 -0.150 -0.609 0.052 0.520 -0.208 RESID 122 (Q): -3.025 -0.106 -0.865 -0.033 1.352 0.540 RESID 123 (K): -2.314 -0.043 -1.205 -2.131 1.202 -0.429 RESID 124 (Y): 1.306 -0.131 0.458 -0.115 0.428 0.577 RESID 125 (I): 0.757 -0.296 0.308 0.718 -0.691 -0.259 RESID 126 (Q): 3.637 -0.031 -0.026 0.893 -1.962 0.374 RESID 127 (A): -0.872 0.076 -0.438 -0.115 1.113 -0.292 RESID 128 (T): -2.063 -0.596 -1.554 -1.074 1.332 0.559 RESID 129 (D): 0.496 0.013 0.343 -0.301 0.449 0.136 RESID 130 (L): -0.464 -0.554 0.972 0.927 -0.710 0.249 RESID 131 (S): 1.346 -0.327 1.088 0.724 5.239 -0.354 RESID 132 (E): 3.768 -0.316 -0.598 1.184 1.562 -0.075 RESID 133 (A): -2.712 -0.369 -1.710 -1.143 -0.411 -0.138 RESID 134 (S): -0.273 -0.243 -2.758 0.983 -0.184 -0.580 RESID 135 (R): -1.241 0.371 -0.297 1.342 0.306 0.009 RESID 136 (E): -3.981 -0.295 1.032 0.834 -0.608 -0.037 RESID 137 (A): 2.244 -0.301 1.660 0.434 -0.529 0.221 RESID 138 (V): 0.575 0.369 -0.091 0.577 0.375 -0.362 RESID 139 (E): -0.859 0.199 0.014 0.697 -0.064 0.200 RESID 140 (E): 0.045 -0.359 1.093 0.485 -0.152 -0.832 RESID 141 (K): 0.795 -0.329 1.140 0.287 -0.483 -0.111 RESID 142 (L): 0.693 -0.881 -0.098 -0.428 -1.180 0.155 RESID 143 (R): -1.206 -0.735 -0.220 1.100 2.060 -0.717 RESID 144 (A): -0.081 -0.119 0.316 -0.769 1.007 -0.700 RESID 145 (T): -2.595 0.090 -0.575 -2.534 -0.233 0.282 RESID 146 (D): 2.001 -0.099 -0.193 -0.924 -0.108 0.175 RESID 147 (R): -1.388 0.125 0.839 -0.259 0.236 -0.046 DATA CS_STAT_INFO N RMS: 3.554 ppm Count: 144 Average Difference: 0.791 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 152 Average Difference: 0.163 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 144 Average Difference: -0.055 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 146 Average Difference: -0.013 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 139 Average Difference: -0.200 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 144 Average Difference: 0.116 +/- 0.658 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 126.378 -0.358 RESID 2 (A): HA 4.207 4.207 4.726 -0.519 RESID 2 (A): C 177.605 177.605 176.424 1.181 RESID 2 (A): CA 52.442 52.442 50.787 1.655 RESID 2 (A): CB 19.135 19.135 21.144 -2.009 RESID 2 (A): H 8.306 8.306 8.036 0.270 RESID 3 (S): N 115.214 115.214 116.684 -1.470 RESID 3 (S): HA 4.282 4.282 4.214 0.068 RESID 3 (S): C 174.965 174.965 174.524 0.441 RESID 3 (S): CA 58.165 58.165 59.739 -1.574 RESID 3 (S): CB 64.003 64.003 62.485 1.518 RESID 3 (S): H 8.183 8.183 8.432 -0.249 RESID 4 (G): N 110.858 110.858 113.358 -2.500 RESID 4 (G): C 173.716 173.716 172.944 0.772 RESID 4 (G): CA 45.003 45.003 45.021 -0.018 RESID 4 (G): H 8.279 8.279 8.149 0.130 RESID 5 (V): N 119.961 119.961 121.400 -1.439 RESID 5 (V): HA 4.128 4.128 4.291 -0.163 RESID 5 (V): C 176.275 176.275 175.703 0.572 RESID 5 (V): CA 62.172 62.172 61.413 0.759 RESID 5 (V): CB 32.641 32.641 32.466 0.175 RESID 5 (V): H 7.672 7.672 8.056 -0.384 RESID 6 (T): N 115.480 115.480 121.600 -6.120 RESID 6 (T): HA 4.487 4.487 4.570 -0.083 RESID 6 (T): C 173.252 173.252 173.080 0.172 RESID 6 (T): CA 59.882 59.882 61.754 -1.872 RESID 6 (T): CB 71.328 71.328 69.907 1.421 RESID 6 (T): H 7.756 7.756 8.765 -1.009 RESID 7 (V): N 120.262 120.262 123.206 -2.944 RESID 7 (V): HA 4.079 4.079 4.303 -0.224 RESID 7 (V): C 176.215 176.215 175.527 0.688 RESID 7 (V): CA 62.057 62.057 61.706 0.351 RESID 7 (V): CB 33.557 33.557 32.562 0.995 RESID 7 (V): H 8.447 8.447 8.231 0.216 RESID 8 (S): N 124.247 124.247 122.618 1.629 RESID 8 (S): HA 4.271 4.271 4.609 -0.338 RESID 8 (S): C 175.892 175.892 174.725 1.167 RESID 8 (S): CA 58.738 58.738 58.025 0.713 RESID 8 (S): CB 64.003 64.003 64.584 -0.581 RESID 8 (S): H 8.816 8.816 8.201 0.615 RESID 9 (D): N 125.176 125.176 122.443 2.733 RESID 9 (D): HA 4.309 4.309 4.459 -0.150 RESID 9 (D): C 178.492 178.492 177.618 0.874 RESID 9 (D): CA 57.937 57.937 56.961 0.976 RESID 9 (D): CB 40.195 40.195 40.590 -0.395 RESID 9 (D): H 9.033 9.033 8.862 0.171 RESID 10 (V): N 117.738 117.738 118.860 -1.122 RESID 10 (V): HA 4.094 4.094 3.738 0.356 RESID 10 (V): C 179.439 179.439 177.573 1.866 RESID 10 (V): CA 64.575 64.575 65.358 -0.783 RESID 10 (V): CB 31.496 31.496 31.580 -0.084 RESID 10 (V): H 8.078 8.078 8.104 -0.026 RESID 11 (C): N 121.775 121.775 118.173 3.602 RESID 11 (C): HA 3.914 3.914 4.333 -0.419 RESID 11 (C): C 176.094 176.094 176.470 -0.376 RESID 11 (C): CA 63.774 63.774 61.696 2.078 RESID 11 (C): CB 27.032 27.032 27.186 -0.154 RESID 11 (C): H 7.922 7.922 7.716 0.206 RESID 12 (K): N 117.392 117.392 120.491 -3.099 RESID 12 (K): HA 3.914 3.914 4.117 -0.203 RESID 12 (K): C 179.097 179.097 178.275 0.822 RESID 12 (K): CA 59.768 59.768 60.021 -0.253 RESID 12 (K): CB 31.954 31.954 32.397 -0.442 RESID 12 (K): H 7.010 7.010 7.597 -0.587 RESID 13 (T): N 114.683 114.683 115.600 -0.917 RESID 13 (T): HA 3.951 3.951 4.026 -0.075 RESID 13 (T): C 177.424 177.424 176.900 0.524 RESID 13 (T): CA 66.063 66.063 66.666 -0.603 RESID 13 (T): CB 67.666 67.666 68.409 -0.743 RESID 13 (T): H 8.309 8.309 7.758 0.551 RESID 14 (T): N 118.012 118.012 118.639 -0.627 RESID 14 (T): HA 4.015 4.015 4.289 -0.274 RESID 14 (T): C 176.316 176.316 176.025 0.291 RESID 14 (T): CA 67.208 67.208 66.091 1.117 RESID 14 (T): CB 62.515 62.515 68.637 -6.122 RESID 14 (T): H 8.138 8.138 7.539 0.599 RESID 15 (Y): N 120.840 120.840 123.484 -2.644 RESID 15 (Y): HA 4.137 4.137 4.131 0.006 RESID 15 (Y): C 177.081 177.081 177.233 -0.152 RESID 15 (Y): CA 60.684 60.684 61.693 -1.009 RESID 15 (Y): CB 38.364 38.364 38.096 0.268 RESID 15 (Y): H 7.740 7.740 7.786 -0.046 RESID 16 (E): N 120.605 120.605 117.898 2.707 RESID 16 (E): HA 3.535 3.535 3.713 -0.178 RESID 16 (E): C 178.673 178.673 179.134 -0.461 RESID 16 (E): CA 59.997 59.997 59.285 0.712 RESID 16 (E): CB 28.749 28.749 29.292 -0.543 RESID 16 (E): H 8.182 8.182 8.199 -0.017 RESID 17 (E): N 117.384 117.384 119.930 -2.546 RESID 17 (E): HA 4.121 4.121 4.096 0.025 RESID 17 (E): C 179.399 179.399 179.088 0.311 RESID 17 (E): CA 58.852 58.852 59.028 -0.176 RESID 17 (E): CB 29.436 29.436 29.851 -0.415 RESID 17 (E): H 7.839 7.839 7.592 0.247 RESID 18 (I): N 118.004 118.004 119.189 -1.185 RESID 18 (I): HA 3.533 3.533 4.009 -0.476 RESID 18 (I): C 177.081 177.081 176.814 0.267 RESID 18 (I): CA 66.292 66.292 63.689 2.603 RESID 18 (I): CB 38.478 38.478 38.133 0.345 RESID 18 (I): H 7.558 7.558 8.215 -0.657 RESID 19 (K): N 121.213 121.213 118.016 3.197 RESID 19 (K): HA 3.649 3.649 4.124 -0.475 RESID 19 (K): C 176.719 176.719 177.011 -0.292 RESID 19 (K): CA 59.081 59.081 58.252 0.829 RESID 19 (K): CB 33.213 33.213 32.216 0.997 RESID 19 (K): H 8.387 8.387 7.794 0.593 RESID 20 (K): N 115.307 115.307 118.868 -3.561 RESID 20 (K): HA 4.121 4.121 4.220 -0.099 RESID 20 (K): C 178.008 178.008 177.832 0.176 RESID 20 (K): CA 57.937 57.937 57.857 0.080 RESID 20 (K): CB 32.755 32.755 33.350 -0.595 RESID 20 (K): H 8.608 8.608 7.454 1.154 RESID 21 (D): N 113.556 113.556 117.919 -4.363 RESID 21 (D): HA 4.621 4.621 4.659 -0.038 RESID 21 (D): C 175.147 175.147 175.675 -0.528 RESID 21 (D): CA 54.732 54.732 53.998 0.734 RESID 21 (D): CB 42.713 42.713 41.941 0.772 RESID 21 (D): H 6.395 6.395 8.092 -1.697 RESID 22 (K): N 116.543 116.543 115.189 1.354 RESID 22 (K): HA 3.781 3.781 3.927 -0.146 RESID 22 (K): C 176.900 176.900 176.786 0.114 RESID 22 (K): CA 57.364 57.364 57.760 -0.396 RESID 22 (K): CB 28.864 28.864 30.653 -1.789 RESID 22 (K): H 7.402 7.402 8.281 -0.879 RESID 23 (K): N 114.417 114.417 117.317 -2.900 RESID 23 (K): HA 3.554 3.554 4.092 -0.538 RESID 23 (K): C 175.106 175.106 177.355 -2.249 RESID 23 (K): CA 58.623 58.623 57.337 1.286 RESID 23 (K): CB 34.015 34.015 32.468 1.547 RESID 23 (K): H 7.512 7.512 7.854 -0.342 RESID 24 (H): N 108.361 108.361 117.291 -8.930 RESID 24 (H): HA 3.788 3.788 5.110 -1.322 RESID 24 (H): C 175.308 175.308 175.861 -0.553 RESID 24 (H): CA 51.298 51.298 55.176 -3.878 RESID 24 (H): CB 32.412 32.412 27.764 4.648 RESID 24 (H): H 6.099 6.099 8.277 -2.178 RESID 25 (R): N 120.707 120.707 118.640 2.067 RESID 25 (R): HA 4.108 4.108 4.343 -0.235 RESID 25 (R): C 173.091 173.091 174.892 -1.801 RESID 25 (R): CA 55.189 55.189 56.136 -0.947 RESID 25 (R): CB 30.581 30.581 29.587 0.994 RESID 25 (R): H 8.066 8.066 7.720 0.346 RESID 26 (Y): N 106.634 106.634 119.998 -13.364 RESID 26 (Y): HA 5.066 5.066 5.475 -0.409 RESID 26 (Y): C 172.224 172.224 172.969 -0.745 RESID 26 (Y): CA 54.732 54.732 55.142 -0.410 RESID 26 (Y): CB 41.111 41.111 40.567 0.544 RESID 26 (Y): H 6.515 6.515 7.422 -0.907 RESID 27 (V): N 116.941 116.941 128.140 -11.199 RESID 27 (V): HA 4.763 4.763 4.462 0.301 RESID 27 (V): C 173.514 173.514 172.696 0.818 RESID 27 (V): CA 59.310 59.310 58.962 0.348 RESID 27 (V): CB 36.189 36.189 34.920 1.269 RESID 27 (V): H 8.843 8.843 8.661 0.182 RESID 28 (I): N 125.708 125.708 128.675 -2.967 RESID 28 (I): HA 5.041 5.041 4.386 0.655 RESID 28 (I): C 175.590 175.590 174.638 0.952 RESID 28 (I): CA 58.394 58.394 59.629 -1.235 RESID 28 (I): CB 38.135 38.135 38.278 -0.143 RESID 28 (I): H 8.915 8.915 8.717 0.198 RESID 29 (F): N 125.649 125.649 126.798 -1.149 RESID 29 (F): HA 5.860 5.860 5.205 0.655 RESID 29 (F): C 173.958 173.958 174.939 -0.981 RESID 29 (F): CA 55.991 55.991 56.548 -0.557 RESID 29 (F): CB 42.599 42.599 40.888 1.711 RESID 29 (F): H 9.597 9.597 9.361 0.236 RESID 30 (Y): N 120.134 120.134 122.685 -2.551 RESID 30 (Y): HA 5.383 5.383 4.698 0.685 RESID 30 (Y): C 176.840 176.840 173.785 3.055 RESID 30 (Y): CA 54.503 54.503 56.390 -1.887 RESID 30 (Y): CB 42.027 42.027 43.389 -1.362 RESID 30 (Y): H 9.556 9.556 8.760 0.796 RESID 31 (I): N 118.577 118.577 123.696 -5.119 RESID 31 (I): HA 4.081 4.081 4.371 -0.290 RESID 31 (I): C 174.562 174.562 175.079 -0.517 RESID 31 (I): CA 61.141 61.141 59.960 1.181 RESID 31 (I): CB 37.105 37.105 38.173 -1.068 RESID 31 (I): H 8.475 8.475 7.940 0.535 RESID 32 (R): N 132.544 132.544 130.961 1.583 RESID 32 (R): HA 4.257 4.257 4.273 -0.016 RESID 32 (R): C 176.557 176.557 175.907 0.650 RESID 32 (R): CA 55.304 55.304 57.709 -2.405 RESID 32 (R): CB 31.496 31.496 30.755 0.741 RESID 32 (R): H 8.994 8.994 9.066 -0.072 RESID 33 (D): N 128.042 128.042 124.877 3.165 RESID 33 (D): HA 4.257 4.257 4.252 0.005 RESID 33 (D): C 173.615 173.615 175.466 -1.851 RESID 33 (D): CA 55.876 55.876 55.952 -0.076 RESID 33 (D): CB 39.966 39.966 40.560 -0.594 RESID 33 (D): H 9.442 9.442 9.216 0.226 RESID 34 (E): N 108.952 108.952 113.608 -4.656 RESID 34 (E): HA 4.533 4.533 3.906 0.627 RESID 34 (E): C 174.844 174.844 175.657 -0.813 RESID 34 (E): CA 58.394 58.394 57.803 0.591 RESID 34 (E): CB 27.605 27.605 28.028 -0.423 RESID 34 (E): H 8.532 8.532 7.914 0.618 RESID 35 (K): N 114.285 114.285 112.267 2.018 RESID 35 (K): HA 4.533 4.533 4.534 -0.001 RESID 35 (K): C 175.530 175.530 174.485 1.045 RESID 35 (K): CA 57.364 57.364 57.038 0.327 RESID 35 (K): CB 36.533 36.533 34.586 1.947 RESID 35 (K): H 7.911 7.911 8.040 -0.129 RESID 36 (Q): N 118.851 118.851 116.632 2.219 RESID 36 (Q): HA 5.027 5.027 4.705 0.322 RESID 36 (Q): C 174.139 174.139 174.162 -0.023 RESID 36 (Q): CA 54.503 54.503 53.870 0.633 RESID 36 (Q): CB 33.213 33.213 32.408 0.805 RESID 36 (Q): H 7.483 7.483 7.933 -0.450 RESID 37 (I): N 127.682 127.682 119.640 8.042 RESID 37 (I): HA 4.295 4.295 4.168 0.127 RESID 37 (I): C 173.333 173.333 175.150 -1.817 RESID 37 (I): CA 62.286 62.286 62.674 -0.388 RESID 37 (I): CB 38.021 38.021 38.522 -0.501 RESID 37 (I): H 9.208 9.208 8.827 0.381 RESID 38 (D): N 128.702 128.702 125.260 3.442 RESID 38 (D): HA 5.037 5.037 4.927 0.110 RESID 38 (D): C 175.147 175.147 174.192 0.955 RESID 38 (D): CA 51.870 51.870 53.576 -1.706 RESID 38 (D): CB 45.918 45.918 45.111 0.807 RESID 38 (D): H 9.380 9.380 8.336 1.044 RESID 39 (V): N 122.387 122.387 120.480 1.907 RESID 39 (V): HA 3.867 3.867 4.531 -0.664 RESID 39 (V): C 175.268 175.268 175.252 0.016 RESID 39 (V): CA 63.888 63.888 61.317 2.571 RESID 39 (V): CB 33.671 33.671 33.814 -0.143 RESID 39 (V): H 8.769 8.769 8.483 0.286 RESID 40 (E): N 128.576 128.576 125.964 2.612 RESID 40 (E): HA 4.267 4.267 4.508 -0.241 RESID 40 (E): C 175.711 175.711 176.282 -0.571 RESID 40 (E): CA 57.708 57.708 56.598 1.110 RESID 40 (E): CB 32.755 32.755 32.118 0.637 RESID 40 (E): H 9.512 9.512 8.469 1.043 RESID 41 (T): N 111.962 111.962 117.925 -5.963 RESID 41 (T): HA 4.423 4.423 4.502 -0.079 RESID 41 (T): C 171.559 171.559 172.293 -0.734 RESID 41 (T): CA 61.256 61.256 61.651 -0.395 RESID 41 (T): CB 71.901 71.901 70.397 1.504 RESID 41 (T): H 7.277 7.277 7.522 -0.245 RESID 42 (V): N 123.660 123.660 121.747 1.913 RESID 42 (V): HA 4.243 4.243 4.528 -0.285 RESID 42 (V): C 173.877 173.877 174.310 -0.433 RESID 42 (V): CA 60.684 60.684 59.400 1.284 RESID 42 (V): CB 34.015 34.015 32.180 1.835 RESID 42 (V): H 8.264 8.264 8.531 -0.267 RESID 43 (A): N 126.970 126.970 129.726 -2.756 RESID 43 (A): HA 4.436 4.436 4.787 -0.351 RESID 43 (A): C 176.759 176.759 174.867 1.892 RESID 43 (A): CA 50.153 50.153 50.770 -0.617 RESID 43 (A): CB 20.737 20.737 21.730 -0.993 RESID 43 (A): H 7.420 7.420 9.011 -1.591 RESID 44 (D): N 120.831 120.831 117.151 3.680 RESID 44 (D): HA 4.575 4.575 5.461 -0.886 RESID 44 (D): C 175.771 175.771 177.582 -1.811 RESID 44 (D): CA 54.159 54.159 52.105 2.054 RESID 44 (D): CB 41.798 41.798 43.715 -1.917 RESID 44 (D): H 8.285 8.285 8.260 0.025 RESID 45 (R): N 118.015 118.015 120.743 -2.728 RESID 45 (R): HA 3.560 3.560 4.037 -0.477 RESID 45 (R): C 175.764 175.764 177.782 -2.018 RESID 45 (R): CA 56.792 56.792 58.587 -1.795 RESID 45 (R): CB 30.008 30.008 30.480 -0.471 RESID 45 (R): H 8.020 8.020 8.259 -0.239 RESID 46 (N): N 113.620 113.620 117.829 -4.209 RESID 46 (N): HA 4.654 4.654 4.504 0.150 RESID 46 (N): C 175.090 175.090 175.248 -0.158 RESID 46 (N): CA 52.900 52.900 54.363 -1.463 RESID 46 (N): CB 37.792 37.792 38.713 -0.921 RESID 46 (N): H 8.184 8.184 8.430 -0.246 RESID 47 (A): N 124.076 124.076 123.421 0.655 RESID 47 (A): HA 4.207 4.207 4.319 -0.112 RESID 47 (A): C 176.472 176.472 176.779 -0.307 RESID 47 (A): CA 53.015 53.015 52.679 0.336 RESID 47 (A): CB 20.966 20.966 19.160 1.806 RESID 47 (A): H 7.515 7.515 7.498 0.017 RESID 48 (E): N 117.871 117.871 126.514 -8.643 RESID 48 (E): HA 4.778 4.778 4.440 0.338 RESID 48 (E): C 178.259 178.259 177.324 0.935 RESID 48 (E): CA 54.732 54.732 54.099 0.633 RESID 48 (E): CB 32.755 32.755 32.345 0.410 RESID 48 (E): H 8.327 8.327 8.797 -0.470 RESID 49 (Y): N 122.704 122.704 122.142 0.562 RESID 49 (Y): HA 3.835 3.835 4.490 -0.655 RESID 49 (Y): C 176.809 176.809 177.245 -0.436 RESID 49 (Y): CA 62.744 62.744 62.301 0.443 RESID 49 (Y): CB 38.250 38.250 38.071 0.180 RESID 49 (Y): H 9.164 9.164 8.768 0.396 RESID 50 (D): N 114.152 114.152 116.378 -2.226 RESID 50 (D): HA 4.137 4.137 4.214 -0.077 RESID 50 (D): C 178.832 178.832 178.138 0.694 RESID 50 (D): CA 57.364 57.364 57.590 -0.226 RESID 50 (D): CB 39.737 39.737 39.771 -0.034 RESID 50 (D): H 8.516 8.516 8.798 -0.282 RESID 51 (Q): N 120.262 120.262 119.482 0.780 RESID 51 (Q): HA 3.912 3.912 4.035 -0.123 RESID 51 (Q): C 177.180 177.180 178.231 -1.051 RESID 51 (Q): CA 58.852 58.852 58.875 -0.023 RESID 51 (Q): CB 28.864 28.864 28.946 -0.082 RESID 51 (Q): H 7.290 7.290 7.278 0.012 RESID 52 (F): N 121.864 121.864 118.795 3.069 RESID 52 (F): HA 3.247 3.247 4.349 -1.102 RESID 52 (F): C 175.697 175.697 177.014 -1.317 RESID 52 (F): CA 60.569 60.569 60.041 0.528 RESID 52 (F): CB 38.593 38.593 38.487 0.106 RESID 52 (F): H 6.926 6.926 7.989 -1.063 RESID 53 (L): N 116.512 116.512 121.732 -5.220 RESID 53 (L): HA 3.193 3.193 3.617 -0.424 RESID 53 (L): C 179.877 179.877 178.124 1.753 RESID 53 (L): CA 56.449 56.449 57.960 -1.511 RESID 53 (L): CB 41.340 41.340 41.224 0.116 RESID 53 (L): H 7.382 7.382 6.785 0.597 RESID 54 (E): N 119.308 119.308 118.435 0.873 RESID 54 (E): HA 3.658 3.658 3.865 -0.207 RESID 54 (E): C 179.371 179.371 178.804 0.567 RESID 54 (E): CA 59.244 59.244 59.215 0.029 RESID 54 (E): CB 28.978 28.978 29.225 -0.247 RESID 54 (E): H 7.275 7.275 7.682 -0.407 RESID 55 (D): N 119.986 119.986 118.867 1.119 RESID 55 (D): HA 4.313 4.313 4.470 -0.157 RESID 55 (D): C 179.573 179.573 178.885 0.688 RESID 55 (D): CA 57.364 57.364 57.248 0.116 RESID 55 (D): CB 40.195 40.195 41.098 -0.903 RESID 55 (D): H 8.354 8.354 7.708 0.646 RESID 56 (I): N 121.615 121.615 115.517 6.098 RESID 56 (I): HA 3.473 3.473 4.028 -0.555 RESID 56 (I): C 173.674 173.674 177.230 -3.556 RESID 56 (I): CA 64.461 64.461 63.883 0.578 RESID 56 (I): CB 36.762 36.762 37.813 -1.051 RESID 56 (I): H 8.093 8.093 7.530 0.563 RESID 57 (Q): N 113.032 113.032 119.392 -6.360 RESID 57 (Q): HA 4.147 4.147 4.234 -0.087 RESID 57 (Q): C 178.899 178.899 177.528 1.371 RESID 57 (Q): CA 55.991 55.991 58.252 -2.261 RESID 57 (Q): CB 31.954 31.954 28.170 3.784 RESID 57 (Q): H 6.377 6.377 7.788 -1.411 RESID 58 (K): N 122.152 122.152 115.341 6.811 RESID 58 (K): HA 3.842 3.842 4.303 -0.461 RESID 58 (K): C 176.674 176.674 177.779 -1.105 RESID 58 (K): CA 59.424 59.424 57.324 2.100 RESID 58 (K): CB 32.069 32.069 32.170 -0.101 RESID 58 (K): H 7.280 7.280 7.636 -0.356 RESID 59 (C): N 116.543 116.543 118.172 -1.629 RESID 59 (C): HA 4.146 4.146 4.419 -0.273 RESID 59 (C): C 175.056 175.056 175.718 -0.662 RESID 59 (C): CA 58.623 58.623 60.596 -1.973 RESID 59 (C): CB 26.918 26.918 29.235 -2.317 RESID 59 (C): H 7.784 7.784 7.588 0.196 RESID 60 (G): N 109.550 109.550 107.470 2.080 RESID 60 (G): CA 42.318 42.318 45.391 -3.073 RESID 60 (G): H 7.542 7.542 7.598 -0.056 RESID 61 (P): HA 4.228 4.228 4.367 -0.139 RESID 61 (P): C 177.079 177.079 176.737 0.342 RESID 61 (P): CA 64.117 64.117 63.451 0.666 RESID 61 (P): CB 31.496 31.496 32.325 -0.829 RESID 62 (G): N 106.490 106.490 105.493 0.997 RESID 62 (G): C 174.011 174.011 173.803 0.208 RESID 62 (G): CA 45.117 45.117 44.149 0.968 RESID 62 (G): H 8.479 8.479 8.462 0.017 RESID 63 (E): N 119.465 119.465 117.862 1.603 RESID 63 (E): HA 4.298 4.298 4.755 -0.457 RESID 63 (E): C 173.775 173.775 174.526 -0.751 RESID 63 (E): CA 54.961 54.961 53.892 1.069 RESID 63 (E): CB 33.557 33.557 34.411 -0.854 RESID 63 (E): H 7.001 7.001 7.395 -0.394 RESID 64 (C): N 111.402 111.402 117.599 -6.197 RESID 64 (C): HA 4.509 4.509 5.240 -0.731 RESID 64 (C): C 173.371 173.371 174.043 -0.672 RESID 64 (C): CA 55.647 55.647 56.770 -1.123 RESID 64 (C): CB 31.267 31.267 30.075 1.192 RESID 64 (C): H 6.622 6.622 8.650 -2.028 RESID 65 (R): N 117.835 117.835 121.736 -3.901 RESID 65 (R): HA 4.674 4.674 4.719 -0.045 RESID 65 (R): C 174.820 174.820 174.116 0.704 RESID 65 (R): CA 53.587 53.587 54.262 -0.675 RESID 65 (R): CB 39.737 39.737 32.176 7.561 RESID 65 (R): H 8.621 8.621 9.077 -0.456 RESID 66 (Y): N 114.314 114.314 120.549 -6.235 RESID 66 (Y): HA 6.075 6.075 5.785 0.290 RESID 66 (Y): C 176.068 176.068 175.466 0.602 RESID 66 (Y): CA 54.846 54.846 55.354 -0.508 RESID 66 (Y): CB 41.798 41.798 40.828 0.970 RESID 66 (Y): H 8.256 8.256 7.983 0.273 RESID 67 (G): N 107.717 107.717 108.262 -0.545 RESID 67 (G): C 170.135 170.135 172.013 -1.878 RESID 67 (G): CA 45.575 45.575 43.916 1.659 RESID 67 (G): H 9.831 9.831 9.305 0.526 RESID 68 (L): N 127.494 127.494 125.680 1.814 RESID 68 (L): HA 5.494 5.494 5.569 -0.075 RESID 68 (L): C 173.674 173.674 174.692 -1.018 RESID 68 (L): CA 53.324 53.324 53.657 -0.333 RESID 68 (L): CB 47.177 47.177 43.971 3.206 RESID 68 (L): H 9.391 9.391 9.009 0.382 RESID 69 (F): N 126.775 126.775 129.516 -2.741 RESID 69 (F): HA 4.503 4.503 5.671 -1.168 RESID 69 (F): C 172.629 172.629 173.730 -1.101 RESID 69 (F): CA 56.334 56.334 54.517 1.817 RESID 69 (F): CB 43.744 43.744 41.652 2.092 RESID 69 (F): H 8.017 8.017 9.766 -1.749 RESID 70 (D): N 126.639 126.639 130.514 -3.875 RESID 70 (D): HA 4.791 4.791 5.561 -0.770 RESID 70 (D): C 172.764 172.764 174.862 -2.098 RESID 70 (D): CA 53.129 53.129 53.093 0.036 RESID 70 (D): CB 40.653 40.653 43.053 -2.400 RESID 70 (D): H 7.087 7.087 9.428 -2.341 RESID 71 (F): N 129.107 129.107 124.311 4.796 RESID 71 (F): HA 4.696 4.696 5.060 -0.364 RESID 71 (F): C 174.315 174.315 173.114 1.201 RESID 71 (F): CA 58.852 58.852 55.781 3.071 RESID 71 (F): CB 42.713 42.713 41.692 1.021 RESID 71 (F): H 8.656 8.656 8.330 0.326 RESID 72 (E): N 126.483 126.483 121.788 4.695 RESID 72 (E): HA 5.151 5.151 4.721 0.430 RESID 72 (E): C 175.090 175.090 175.301 -0.211 RESID 72 (E): CA 54.732 54.732 56.132 -1.400 RESID 72 (E): CB 31.840 31.840 29.935 1.905 RESID 72 (E): H 8.134 8.134 8.753 -0.619 RESID 73 (Y): N 120.527 120.527 127.995 -7.468 RESID 73 (Y): HA 4.675 4.675 5.021 -0.346 RESID 73 (Y): C 172.966 172.966 174.175 -1.209 RESID 73 (Y): CA 55.991 55.991 57.278 -1.287 RESID 73 (Y): CB 39.509 39.509 41.604 -2.095 RESID 73 (Y): H 8.504 8.504 9.062 -0.558 RESID 74 (M): N 118.604 118.604 124.777 -6.173 RESID 74 (M): HA 4.729 4.729 5.434 -0.705 RESID 74 (M): C 176.000 176.000 174.190 1.810 RESID 74 (M): CA 53.930 53.930 54.079 -0.149 RESID 74 (M): CB 32.412 32.412 35.852 -3.441 RESID 74 (M): H 8.752 8.752 8.390 0.362 RESID 75 (H): N 123.810 123.810 121.712 2.098 RESID 75 (H): HA 4.675 4.675 4.754 -0.079 RESID 75 (H): C 174.112 174.112 174.075 0.037 RESID 75 (H): CA 55.762 55.762 55.794 -0.032 RESID 75 (H): CB 32.755 32.755 33.875 -1.120 RESID 75 (H): H 8.902 8.902 8.404 0.498 RESID 76 (Q): N 125.324 125.324 125.254 0.070 RESID 76 (Q): HA 4.296 4.296 4.464 -0.168 RESID 76 (Q): C 175.056 175.056 175.698 -0.642 RESID 76 (Q): CA 55.189 55.189 56.138 -0.949 RESID 76 (Q): CB 29.551 29.551 28.442 1.109 RESID 76 (Q): H 8.292 8.292 8.330 -0.038 RESID 77 (C): N 123.013 123.013 124.538 -1.525 RESID 77 (C): HA 4.296 4.296 4.689 -0.393 RESID 77 (C): C 174.719 174.719 175.423 -0.704 RESID 77 (C): CA 58.738 58.738 57.931 0.807 RESID 77 (C): CB 27.948 27.948 29.265 -1.317 RESID 77 (C): H 8.420 8.420 8.541 -0.121 RESID 78 (Q): N 123.960 123.960 122.088 1.872 RESID 78 (Q): HA 4.100 4.100 3.925 0.175 RESID 78 (Q): C 176.910 176.910 175.845 1.065 RESID 78 (Q): CA 57.021 57.021 56.913 0.108 RESID 78 (Q): CB 28.635 28.635 26.922 1.714 RESID 78 (Q): H 8.658 8.658 9.305 -0.647 RESID 79 (G): N 111.173 111.173 104.307 6.866 RESID 79 (G): C 174.315 174.315 174.871 -0.556 RESID 79 (G): CA 45.460 45.460 45.094 0.366 RESID 79 (G): H 8.636 8.636 8.427 0.209 RESID 80 (T): N 111.761 111.761 119.848 -8.087 RESID 80 (T): HA 4.483 4.483 4.242 0.241 RESID 80 (T): C 174.483 174.483 174.758 -0.275 RESID 80 (T): CA 60.912 60.912 63.439 -2.527 RESID 80 (T): CB 70.413 70.413 68.773 1.640 RESID 80 (T): H 7.730 7.730 7.875 -0.145 RESID 81 (S): N 116.277 116.277 123.111 -6.834 RESID 81 (S): HA 3.810 3.810 4.371 -0.561 RESID 81 (S): C 174.517 174.517 175.426 -0.909 RESID 81 (S): CA 58.738 58.738 59.256 -0.518 RESID 81 (S): CB 63.545 63.545 62.684 0.861 RESID 81 (S): H 8.312 8.312 8.910 -0.598 RESID 82 (E): N 121.911 121.911 123.487 -1.576 RESID 82 (E): HA 4.249 4.249 4.092 0.157 RESID 82 (E): C 176.202 176.202 176.321 -0.119 RESID 82 (E): CA 56.449 56.449 57.554 -1.105 RESID 82 (E): CB 30.695 30.695 29.489 1.206 RESID 82 (E): H 8.058 8.058 8.520 -0.462 RESID 83 (S): N 117.340 117.340 113.040 4.300 RESID 83 (S): HA 4.292 4.292 4.225 0.067 RESID 83 (S): C 174.146 174.146 173.510 0.636 RESID 83 (S): CA 58.165 58.165 58.967 -0.802 RESID 83 (S): CB 64.461 64.461 61.559 2.902 RESID 83 (S): H 8.355 8.355 7.824 0.531 RESID 84 (S): N 117.340 117.340 116.650 0.690 RESID 84 (S): HA 4.734 4.734 4.331 0.403 RESID 84 (S): C 173.236 173.236 175.010 -1.774 RESID 84 (S): CA 57.708 57.708 59.173 -1.465 RESID 84 (S): CB 64.919 64.919 63.401 1.518 RESID 84 (S): H 8.435 8.435 7.877 0.558 RESID 85 (K): N 123.283 123.283 127.460 -4.177 RESID 85 (K): HA 4.455 4.455 4.487 -0.032 RESID 85 (K): C 176.236 176.236 175.970 0.266 RESID 85 (K): CA 56.677 56.677 55.678 0.999 RESID 85 (K): CB 32.755 32.755 32.982 -0.227 RESID 85 (K): H 8.274 8.274 8.275 -0.001 RESID 86 (K): N 125.176 125.176 128.235 -3.059 RESID 86 (K): HA 4.305 4.305 4.593 -0.288 RESID 86 (K): C 174.753 174.753 174.973 -0.220 RESID 86 (K): CA 54.388 54.388 54.753 -0.365 RESID 86 (K): CB 34.358 34.358 34.833 -0.475 RESID 86 (K): H 8.590 8.590 9.130 -0.540 RESID 87 (Q): N 118.903 118.903 125.645 -6.742 RESID 87 (Q): HA 5.169 5.169 5.017 0.152 RESID 87 (Q): C 175.562 175.562 175.452 0.110 RESID 87 (Q): CA 54.617 54.617 54.902 -0.285 RESID 87 (Q): CB 30.695 30.695 29.542 1.153 RESID 87 (Q): H 7.946 7.946 8.704 -0.758 RESID 88 (K): N 124.114 124.114 123.672 0.442 RESID 88 (K): HA 4.638 4.638 4.434 0.204 RESID 88 (K): C 174.449 174.449 174.156 0.293 RESID 88 (K): CA 55.418 55.418 54.484 0.934 RESID 88 (K): CB 36.876 36.876 35.822 1.054 RESID 88 (K): H 9.258 9.258 8.205 1.053 RESID 89 (L): N 123.968 123.968 122.007 1.961 RESID 89 (L): HA 5.120 5.120 4.505 0.615 RESID 89 (L): C 176.843 176.843 175.857 0.986 RESID 89 (L): CA 54.617 54.617 54.726 -0.109 RESID 89 (L): CB 43.972 43.972 41.633 2.339 RESID 89 (L): H 8.318 8.318 8.577 -0.259 RESID 90 (F): N 118.366 118.366 122.241 -3.875 RESID 90 (F): HA 5.447 5.447 5.418 0.029 RESID 90 (F): C 171.786 171.786 174.739 -2.953 RESID 90 (F): CA 55.189 55.189 56.436 -1.247 RESID 90 (F): CB 43.286 43.286 42.112 1.174 RESID 90 (F): H 8.465 8.465 9.296 -0.831 RESID 91 (L): N 121.719 121.719 124.245 -2.526 RESID 91 (L): HA 5.505 5.505 5.802 -0.297 RESID 91 (L): C 174.449 174.449 175.131 -0.682 RESID 91 (L): CA 52.900 52.900 53.593 -0.693 RESID 91 (L): CB 47.177 47.177 45.983 1.194 RESID 91 (L): H 8.437 8.437 9.516 -1.079 RESID 92 (M): N 126.389 126.389 124.291 2.098 RESID 92 (M): HA 6.176 6.176 6.036 0.140 RESID 92 (M): C 176.169 176.169 175.080 1.089 RESID 92 (M): CA 53.015 53.015 53.713 -0.698 RESID 92 (M): CB 39.623 39.623 36.650 2.973 RESID 92 (M): H 10.273 10.273 8.753 1.520 RESID 93 (S): N 120.841 120.841 117.990 2.851 RESID 93 (S): HA 4.885 4.885 5.202 -0.317 RESID 93 (S): C 172.225 172.225 174.063 -1.838 RESID 93 (S): CA 56.563 56.563 57.288 -0.725 RESID 93 (S): CB 63.545 63.545 64.466 -0.922 RESID 93 (S): H 9.038 9.038 8.778 0.260 RESID 94 (W): N 129.918 129.918 132.310 -2.392 RESID 94 (W): HA 5.147 5.147 5.236 -0.089 RESID 94 (W): C 173.270 173.270 175.044 -1.774 RESID 94 (W): CA 54.961 54.961 57.377 -2.416 RESID 94 (W): CB 30.695 30.695 29.677 1.018 RESID 94 (W): H 9.001 9.001 9.071 -0.070 RESID 95 (C): N 122.538 122.538 124.181 -1.643 RESID 95 (C): HA 4.821 4.821 5.077 -0.256 RESID 95 (C): CA 53.813 53.813 55.481 -1.668 RESID 95 (C): H 7.319 7.319 9.195 -1.876 RESID 96 (P): HA 3.819 3.819 4.537 -0.718 RESID 96 (P): C 177.888 177.888 176.975 0.913 RESID 96 (P): CA 61.828 61.828 63.395 -1.567 RESID 96 (P): CB 31.840 31.840 31.268 0.572 RESID 97 (D): N 118.960 118.960 124.077 -5.117 RESID 97 (D): HA 4.058 4.058 4.286 -0.228 RESID 97 (D): C 176.809 176.809 176.422 0.387 RESID 97 (D): CA 56.906 56.906 56.280 0.626 RESID 97 (D): CB 40.882 40.882 41.201 -0.319 RESID 97 (D): H 8.040 8.040 8.324 -0.284 RESID 98 (T): N 104.267 104.267 108.770 -4.503 RESID 98 (T): HA 3.856 3.856 4.417 -0.561 RESID 98 (T): C 174.921 174.921 173.995 0.926 RESID 98 (T): CA 61.599 61.599 61.346 0.253 RESID 98 (T): CB 68.925 68.925 68.546 0.379 RESID 98 (T): H 6.917 6.917 7.664 -0.747 RESID 99 (A): N 125.807 125.807 125.387 0.420 RESID 99 (A): HA 4.016 4.016 4.311 -0.295 RESID 99 (A): C 177.045 177.045 176.467 0.578 RESID 99 (A): CA 52.099 52.099 51.995 0.104 RESID 99 (A): CB 19.020 19.020 19.661 -0.641 RESID 99 (A): H 7.496 7.496 7.509 -0.013 RESID 100 (K): N 119.465 119.465 121.347 -1.882 RESID 100 (K): HA 4.085 4.085 4.329 -0.244 RESID 100 (K): C 178.832 178.832 177.752 1.080 RESID 100 (K): CA 56.334 56.334 55.541 0.793 RESID 100 (K): CB 32.527 32.527 31.876 0.651 RESID 100 (K): H 8.271 8.271 8.195 0.076 RESID 101 (V): N 123.351 123.351 125.729 -2.378 RESID 101 (V): HA 3.397 3.397 3.782 -0.385 RESID 101 (V): C 177.584 177.584 177.520 0.064 RESID 101 (V): CA 66.979 66.979 65.702 1.277 RESID 101 (V): CB 31.496 31.496 31.826 -0.330 RESID 101 (V): H 8.518 8.518 8.750 -0.232 RESID 102 (K): N 118.249 118.249 121.151 -2.902 RESID 102 (K): HA 3.931 3.931 4.191 -0.260 RESID 102 (K): C 179.540 179.540 178.459 1.081 RESID 102 (K): CA 59.882 59.882 59.002 0.880 RESID 102 (K): CB 32.298 32.298 31.630 0.668 RESID 102 (K): H 8.558 8.558 8.258 0.300 RESID 103 (K): N 118.668 118.668 119.574 -0.906 RESID 103 (K): HA 4.118 4.118 4.039 0.079 RESID 103 (K): C 177.921 177.921 178.804 -0.883 RESID 103 (K): CA 58.394 58.394 59.770 -1.376 RESID 103 (K): CB 31.840 31.840 32.029 -0.189 RESID 103 (K): H 6.854 6.854 8.321 -1.467 RESID 104 (K): N 119.199 119.199 119.791 -0.592 RESID 104 (K): HA 3.894 3.894 4.249 -0.355 RESID 104 (K): C 180.011 180.011 178.622 1.389 RESID 104 (K): CA 60.684 60.684 58.742 1.942 RESID 104 (K): CB 31.725 31.725 31.901 -0.176 RESID 104 (K): H 8.048 8.048 8.403 -0.355 RESID 105 (M): N 118.021 118.021 119.387 -1.366 RESID 105 (M): HA 4.121 4.121 4.218 -0.097 RESID 105 (M): C 178.899 178.899 178.134 0.765 RESID 105 (M): CA 58.509 58.509 58.297 0.212 RESID 105 (M): CB 32.069 32.069 32.273 -0.204 RESID 105 (M): H 8.546 8.546 7.712 0.834 RESID 106 (L): N 122.895 122.895 115.469 7.426 RESID 106 (L): HA 4.036 4.036 4.176 -0.140 RESID 106 (L): C 179.910 179.910 178.937 0.973 RESID 106 (L): CA 58.165 58.165 57.693 0.472 RESID 106 (L): CB 41.912 41.912 40.200 1.712 RESID 106 (L): H 7.674 7.674 7.970 -0.296 RESID 107 (Y): N 119.036 119.036 121.479 -2.443 RESID 107 (Y): HA 4.034 4.034 4.392 -0.358 RESID 107 (Y): C 181.360 181.360 177.645 3.715 RESID 107 (Y): CA 60.912 60.912 59.780 1.132 RESID 107 (Y): CB 37.677 37.677 38.000 -0.323 RESID 107 (Y): H 8.669 8.669 8.202 0.467 RESID 108 (S): N 118.372 118.372 112.423 5.949 RESID 108 (S): HA 4.324 4.324 3.758 0.566 RESID 108 (S): C 178.023 178.023 175.731 2.292 RESID 108 (S): CA 62.286 62.286 60.501 1.785 RESID 108 (S): CB 63.545 63.545 62.737 0.808 RESID 108 (S): H 8.973 8.973 8.099 0.874 RESID 109 (S): N 116.727 116.727 115.885 0.842 RESID 109 (S): HA 4.292 4.292 4.385 -0.093 RESID 109 (S): C 176.405 176.405 175.802 0.603 RESID 109 (S): CA 61.370 61.370 60.801 0.569 RESID 109 (S): CB 63.202 63.202 63.711 -0.509 RESID 109 (S): H 8.353 8.353 7.522 0.831 RESID 110 (S): N 115.229 115.229 117.805 -2.576 RESID 110 (S): HA 4.549 4.549 4.186 0.363 RESID 110 (S): C 172.899 172.899 175.843 -2.944 RESID 110 (S): CA 59.424 59.424 60.599 -1.175 RESID 110 (S): CB 62.973 62.973 63.046 -0.073 RESID 110 (S): H 7.236 7.236 7.523 -0.287 RESID 111 (F): N 120.978 120.978 122.907 -1.929 RESID 111 (F): HA 4.015 4.015 3.644 0.371 RESID 111 (F): C 177.483 177.483 176.826 0.657 RESID 111 (F): CA 57.708 57.708 61.849 -4.141 RESID 111 (F): CB 38.364 38.364 38.821 -0.457 RESID 111 (F): H 7.069 7.069 7.926 -0.857 RESID 112 (D): N 116.485 116.485 117.522 -1.037 RESID 112 (D): HA 3.753 3.753 4.142 -0.389 RESID 112 (D): C 177.281 177.281 177.112 0.169 RESID 112 (D): CA 57.479 57.479 55.712 1.767 RESID 112 (D): CB 40.424 40.424 40.672 -0.249 RESID 112 (D): H 8.305 8.305 8.304 0.001 RESID 113 (A): N 121.059 121.059 122.207 -1.148 RESID 113 (A): HA 3.753 3.753 3.979 -0.226 RESID 113 (A): C 180.416 180.416 179.009 1.407 RESID 113 (A): CA 54.846 54.846 54.673 0.173 RESID 113 (A): CB 17.075 17.075 18.575 -1.500 RESID 113 (A): H 7.393 7.393 7.199 0.194 RESID 114 (L): N 118.535 118.535 114.017 4.518 RESID 114 (L): HA 3.632 3.632 4.075 -0.443 RESID 114 (L): C 178.191 178.191 177.816 0.375 RESID 114 (L): CA 56.906 56.906 56.654 0.252 RESID 114 (L): CB 41.340 41.340 41.242 0.098 RESID 114 (L): H 6.647 6.647 7.615 -0.968 RESID 115 (K): N 117.340 117.340 118.271 -0.931 RESID 115 (K): HA 3.229 3.229 3.716 -0.487 RESID 115 (K): C 179.877 179.877 177.425 2.452 RESID 115 (K): CA 59.424 59.424 59.070 0.354 RESID 115 (K): CB 31.954 31.954 31.656 0.298 RESID 115 (K): H 7.730 7.730 7.642 0.088 RESID 116 (K): N 116.144 116.144 116.719 -0.575 RESID 116 (K): HA 3.700 3.700 4.020 -0.320 RESID 116 (K): C 177.652 177.652 177.237 0.415 RESID 116 (K): CA 58.394 58.394 58.097 0.297 RESID 116 (K): CB 32.527 32.527 32.180 0.347 RESID 116 (K): H 7.714 7.714 7.230 0.484 RESID 117 (S): N 111.789 111.789 114.669 -2.880 RESID 117 (S): HA 4.179 4.179 4.279 -0.100 RESID 117 (S): C 174.483 174.483 175.284 -0.801 RESID 117 (S): CA 60.912 60.912 59.798 1.114 RESID 117 (S): CB 64.232 64.232 64.533 -0.301 RESID 117 (S): H 6.957 6.957 7.538 -0.581 RESID 118 (L): N 122.293 122.293 120.667 1.626 RESID 118 (L): HA 3.922 3.922 3.860 0.062 RESID 118 (L): C 175.730 175.730 175.397 0.333 RESID 118 (L): CA 52.214 52.214 53.807 -1.593 RESID 118 (L): CB 37.448 37.448 39.701 -2.253 RESID 118 (L): H 6.997 6.997 8.171 -1.174 RESID 119 (V): N 121.059 121.059 121.919 -0.860 RESID 119 (V): HA 3.627 3.627 3.822 -0.195 RESID 119 (V): C 178.697 178.697 176.948 1.749 RESID 119 (V): CA 64.919 64.919 63.862 1.057 RESID 119 (V): CB 31.382 31.382 32.443 -1.060 RESID 119 (V): H 7.347 7.347 7.539 -0.192 RESID 120 (G): N 117.377 117.377 116.854 0.523 RESID 120 (G): C 174.517 174.517 173.765 0.752 RESID 120 (G): CA 44.888 44.888 44.645 0.243 RESID 120 (G): H 9.077 9.077 8.608 0.469 RESID 121 (V): N 122.254 122.254 121.712 0.542 RESID 121 (V): HA 3.762 3.762 3.918 -0.156 RESID 121 (V): C 175.966 175.966 176.265 -0.299 RESID 121 (V): CA 64.117 64.117 64.282 -0.165 RESID 121 (V): CB 31.611 31.611 31.723 -0.112 RESID 121 (V): H 7.316 7.316 7.487 -0.171 RESID 122 (Q): N 123.484 123.484 125.691 -2.207 RESID 122 (Q): HA 4.253 4.253 4.527 -0.274 RESID 122 (Q): C 174.854 174.854 175.602 -0.748 RESID 122 (Q): CA 56.105 56.105 55.330 0.775 RESID 122 (Q): CB 31.039 31.039 30.359 0.680 RESID 122 (Q): H 8.678 8.678 9.024 -0.346 RESID 123 (K): N 117.871 117.871 118.819 -0.948 RESID 123 (K): HA 4.310 4.310 4.526 -0.216 RESID 123 (K): C 173.000 173.000 173.857 -0.857 RESID 123 (K): CA 53.358 53.358 56.481 -3.123 RESID 123 (K): CB 34.816 34.816 34.433 0.383 RESID 123 (K): H 6.726 6.726 7.428 -0.702 RESID 124 (Y): N 123.352 123.352 120.814 2.538 RESID 124 (Y): HA 5.899 5.899 6.005 -0.106 RESID 124 (Y): C 175.663 175.663 174.217 1.446 RESID 124 (Y): CA 54.846 54.846 54.788 0.058 RESID 124 (Y): CB 40.424 40.424 40.320 0.104 RESID 124 (Y): H 8.441 8.441 7.823 0.618 RESID 125 (I): N 122.835 122.835 123.266 -0.431 RESID 125 (I): HA 4.402 4.402 4.658 -0.256 RESID 125 (I): C 174.348 174.348 174.034 0.314 RESID 125 (I): CA 59.882 59.882 59.902 -0.020 RESID 125 (I): CB 42.256 42.256 42.225 0.031 RESID 125 (I): H 9.123 9.123 9.396 -0.273 RESID 126 (Q): N 126.869 126.869 126.061 0.808 RESID 126 (Q): HA 4.877 4.877 4.797 0.080 RESID 126 (Q): C 174.146 174.146 174.004 0.142 RESID 126 (Q): CA 55.075 55.075 55.897 -0.822 RESID 126 (Q): CB 29.551 29.551 30.473 -0.922 RESID 126 (Q): H 8.916 8.916 8.748 0.168 RESID 127 (A): N 127.414 127.414 128.397 -0.983 RESID 127 (A): HA 4.963 4.963 4.962 0.001 RESID 127 (A): C 176.539 176.539 177.468 -0.929 RESID 127 (A): CA 50.954 50.954 50.784 0.170 RESID 127 (A): CB 21.882 21.882 21.301 0.581 RESID 127 (A): H 8.829 8.829 9.203 -0.374 RESID 128 (T): N 112.753 112.753 116.775 -4.022 RESID 128 (T): HA 3.994 3.994 4.590 -0.596 RESID 128 (T): C 172.933 172.933 174.298 -1.365 RESID 128 (T): CA 60.912 60.912 63.470 -2.558 RESID 128 (T): CB 70.527 70.527 69.323 1.204 RESID 128 (T): H 9.350 9.350 8.873 0.477 RESID 129 (D): N 118.551 118.551 117.453 1.098 RESID 129 (D): HA 4.578 4.578 4.417 0.161 RESID 129 (D): C 176.573 176.573 176.486 0.087 RESID 129 (D): CA 53.015 53.015 53.009 0.006 RESID 129 (D): CB 43.744 43.744 41.965 1.779 RESID 129 (D): H 7.602 7.602 7.623 -0.021 RESID 130 (L): N 122.387 122.387 120.992 1.395 RESID 130 (L): HA 3.977 3.977 4.503 -0.526 RESID 130 (L): C 179.202 179.202 178.467 0.735 RESID 130 (L): CA 58.051 58.051 57.423 0.628 RESID 130 (L): CB 41.569 41.569 42.205 -0.636 RESID 130 (L): H 8.910 8.910 8.624 0.286 RESID 131 (S): N 116.410 116.410 114.915 1.495 RESID 131 (S): HA 3.856 3.856 4.283 -0.427 RESID 131 (S): C 177.180 177.180 176.539 0.641 RESID 131 (S): CA 62.515 62.515 61.656 0.859 RESID 131 (S): CB 68.352 68.352 63.014 5.338 RESID 131 (S): H 8.645 8.645 8.898 -0.253 RESID 132 (E): N 120.840 120.840 119.267 1.573 RESID 132 (E): HA 4.070 4.070 4.405 -0.335 RESID 132 (E): C 175.427 175.427 176.218 -0.791 RESID 132 (E): CA 57.021 57.021 56.585 0.436 RESID 132 (E): CB 31.039 31.039 29.495 1.544 RESID 132 (E): H 7.749 7.749 7.955 -0.206 RESID 133 (A): N 117.182 117.182 119.691 -2.509 RESID 133 (A): HA 4.351 4.351 4.714 -0.363 RESID 133 (A): C 175.730 175.730 176.752 -1.022 RESID 133 (A): CA 50.382 50.382 50.826 -0.444 RESID 133 (A): CB 20.279 20.279 19.605 0.674 RESID 133 (A): H 7.347 7.347 7.449 -0.102 RESID 134 (S): N 115.197 115.197 114.642 0.555 RESID 134 (S): HA 4.185 4.185 4.308 -0.123 RESID 134 (S): C 173.067 173.067 176.104 -3.037 RESID 134 (S): CA 58.509 58.509 57.481 1.028 RESID 134 (S): CB 64.690 64.690 64.080 0.610 RESID 134 (S): H 7.061 7.061 7.519 -0.458 RESID 135 (R): N 122.190 122.190 126.802 -4.612 RESID 135 (R): HA 4.185 4.185 3.990 0.195 RESID 135 (R): C 177.888 177.888 177.327 0.561 RESID 135 (R): CA 60.111 60.111 58.808 1.303 RESID 135 (R): CB 29.551 29.551 29.696 -0.145 RESID 135 (R): H 8.961 8.961 8.903 0.058 RESID 136 (E): N 115.480 115.480 119.042 -3.562 RESID 136 (E): HA 3.795 3.795 4.082 -0.287 RESID 136 (E): C 178.865 178.865 177.365 1.500 RESID 136 (E): CA 59.997 59.997 58.142 1.855 RESID 136 (E): CB 28.749 28.749 29.730 -0.981 RESID 136 (E): H 8.588 8.588 7.614 0.974 RESID 137 (A): N 123.947 123.947 121.076 2.871 RESID 137 (A): HA 3.922 3.922 4.283 -0.361 RESID 137 (A): C 181.191 181.191 179.096 2.095 RESID 137 (A): CA 54.846 54.846 53.926 0.920 RESID 137 (A): CB 18.334 18.334 18.990 -0.656 RESID 137 (A): H 7.578 7.578 7.496 0.082 RESID 138 (V): N 119.326 119.326 118.375 0.951 RESID 138 (V): HA 3.905 3.905 3.582 0.323 RESID 138 (V): C 177.584 177.584 177.381 0.203 RESID 138 (V): CA 66.635 66.635 66.164 0.471 RESID 138 (V): CB 31.039 31.039 31.906 -0.867 RESID 138 (V): H 8.108 8.108 7.693 0.415 RESID 139 (E): N 119.418 119.418 119.195 0.223 RESID 139 (E): HA 4.071 4.071 3.676 0.395 RESID 139 (E): C 178.157 178.157 178.234 -0.077 RESID 139 (E): CA 60.569 60.569 59.163 1.406 RESID 139 (E): CB 29.093 29.093 28.578 0.515 RESID 139 (E): H 8.248 8.248 7.968 0.280 RESID 140 (E): N 116.410 116.410 118.511 -2.101 RESID 140 (E): HA 3.731 3.731 4.095 -0.364 RESID 140 (E): C 179.202 179.202 178.692 0.510 RESID 140 (E): CA 59.424 59.424 58.579 0.845 RESID 140 (E): CB 29.093 29.093 29.045 0.048 RESID 140 (E): H 7.305 7.305 8.231 -0.926 RESID 141 (K): N 118.210 118.210 118.703 -0.493 RESID 141 (K): HA 3.930 3.930 4.160 -0.230 RESID 141 (K): C 179.607 179.607 178.783 0.824 RESID 141 (K): CA 58.394 58.394 58.447 -0.053 RESID 141 (K): CB 32.183 32.183 32.671 -0.488 RESID 141 (K): H 7.292 7.292 7.558 -0.266 RESID 142 (L): N 119.472 119.472 116.960 2.512 RESID 142 (L): HA 3.680 3.680 4.439 -0.759 RESID 142 (L): C 178.663 178.663 178.828 -0.165 RESID 142 (L): CA 57.364 57.364 57.553 -0.189 RESID 142 (L): CB 40.424 40.424 41.523 -1.099 RESID 142 (L): H 8.112 8.112 7.511 0.601 RESID 143 (R): N 117.384 117.384 118.438 -1.054 RESID 143 (R): HA 3.960 3.960 4.319 -0.359 RESID 143 (R): C 177.989 177.989 177.269 0.720 RESID 143 (R): CA 58.051 58.051 57.576 0.475 RESID 143 (R): CB 30.695 30.695 28.774 1.921 RESID 143 (R): H 7.832 7.832 8.399 -0.567 RESID 144 (A): N 121.192 121.192 121.162 0.030 RESID 144 (A): HA 4.081 4.081 4.229 -0.148 RESID 144 (A): C 178.697 178.697 178.687 0.010 RESID 144 (A): CA 53.930 53.930 53.910 0.020 RESID 144 (A): CB 18.791 18.791 18.967 -0.176 RESID 144 (A): H 7.284 7.284 7.663 -0.379 RESID 145 (T): N 109.503 109.503 109.551 -0.048 RESID 145 (T): HA 4.270 4.270 4.513 -0.243 RESID 145 (T): C 174.787 174.787 175.189 -0.402 RESID 145 (T): CA 61.828 61.828 62.990 -1.162 RESID 145 (T): CB 68.925 68.925 69.917 -0.992 RESID 145 (T): H 7.690 7.690 7.724 -0.034 RESID 146 (D): N 122.786 122.786 124.372 -1.586 RESID 146 (D): HA 4.544 4.544 4.623 -0.079 RESID 146 (D): C 176.000 176.000 175.789 0.211 RESID 146 (D): CA 54.732 54.732 55.699 -0.967 RESID 146 (D): CB 41.111 41.111 41.813 -0.702 RESID 146 (D): H 7.873 7.873 7.836 0.037 RESID 147 (R): N 120.926 120.926 122.503 -1.577 RESID 147 (R): HA 4.270 4.270 4.670 -0.400 RESID 147 (R): C 175.427 175.427 175.371 0.056 RESID 147 (R): CA 56.105 56.105 55.433 0.672 RESID 147 (R): CB 30.695 30.695 31.850 -1.155 RESID 147 (R): H 8.048 8.048 8.179 -0.131 N HA C CA CB H RESID 3 (S): -1.470 0.068 0.441 -1.574 1.518 -0.249 RESID 4 (G): -2.500 ----- 0.772 -0.018 ----- 0.130 RESID 5 (V): -1.439 -0.163 0.572 0.759 0.175 -0.384 RESID 6 (T): -6.120 -0.083 0.172 -1.872 1.421 -1.009 RESID 7 (V): -2.944 -0.224 0.688 0.351 0.995 0.216 RESID 8 (S): 1.629 -0.338 1.167 0.713 -0.581 0.615 RESID 9 (D): 2.733 -0.150 0.874 0.976 -0.395 0.171 RESID 10 (V): -1.122 0.356 1.866 -0.783 -0.084 -0.026 RESID 11 (C): 3.602 -0.419 -0.376 2.078 -0.154 0.206 RESID 12 (K): -3.099 -0.203 0.822 -0.253 -0.442 -0.587 RESID 13 (T): -0.917 -0.075 0.524 -0.603 -0.743 0.551 RESID 14 (T): -0.627 -0.274 0.291 1.117 -6.122 0.599 RESID 15 (Y): -2.644 0.006 -0.152 -1.009 0.268 -0.046 RESID 16 (E): 2.707 -0.178 -0.461 0.712 -0.543 -0.017 RESID 17 (E): -2.546 0.025 0.311 -0.176 -0.415 0.247 RESID 18 (I): -1.185 -0.476 0.267 2.603 0.345 -0.657 RESID 19 (K): 3.197 -0.475 -0.292 0.829 0.997 0.593 RESID 20 (K): -3.561 -0.099 0.176 0.080 -0.595 1.154 RESID 21 (D): -4.363 -0.038 -0.528 0.734 0.772 -1.697 RESID 22 (K): 1.354 -0.146 0.114 -0.396 -1.789 -0.879 RESID 23 (K): -2.900 -0.538 -2.249 1.286 1.547 -0.342 RESID 24 (H): -8.930 -1.322 -0.553 -3.878 4.648 -2.178 RESID 25 (R): 2.067 -0.235 -1.801 -0.947 0.994 0.346 RESID 26 (Y): -13.364 -0.409 -0.745 -0.410 0.544 -0.907 RESID 27 (V): -11.199 0.301 0.818 0.348 1.269 0.182 RESID 28 (I): -2.967 0.655 0.952 -1.235 -0.143 0.198 RESID 29 (F): -1.149 0.655 -0.981 -0.557 1.711 0.236 RESID 30 (Y): -2.551 0.685 3.055 -1.887 -1.362 0.796 RESID 31 (I): -5.119 -0.290 -0.517 1.181 -1.068 0.535 RESID 32 (R): 1.583 -0.016 0.650 -2.405 0.741 -0.072 RESID 33 (D): 3.165 0.005 -1.851 -0.076 -0.594 0.226 RESID 34 (E): -4.656 0.627 -0.813 0.591 -0.423 0.618 RESID 35 (K): 2.018 -0.001 1.045 0.327 1.947 -0.129 RESID 36 (Q): 2.219 0.322 -0.023 0.633 0.805 -0.450 RESID 37 (I): 8.042 0.127 -1.817 -0.388 -0.501 0.381 RESID 38 (D): 3.442 0.110 0.955 -1.706 0.807 1.044 RESID 39 (V): 1.907 -0.664 0.016 2.571 -0.143 0.286 RESID 40 (E): 2.612 -0.241 -0.571 1.110 0.637 1.043 RESID 41 (T): -5.963 -0.079 -0.734 -0.395 1.504 -0.245 RESID 42 (V): 1.913 -0.285 -0.433 1.284 1.835 -0.267 RESID 43 (A): -2.756 -0.351 1.892 -0.617 -0.993 -1.591 RESID 44 (D): 3.680 -0.886 -1.811 2.054 -1.917 0.025 RESID 45 (R): -2.728 -0.477 -2.018 -1.795 -0.471 -0.239 RESID 46 (N): -4.209 0.150 -0.158 -1.463 -0.921 -0.246 RESID 47 (A): 0.655 -0.112 -0.307 0.336 1.806 0.017 RESID 48 (E): -8.643 0.338 0.935 0.633 0.410 -0.470 RESID 49 (Y): 0.562 -0.655 -0.436 0.443 0.180 0.396 RESID 50 (D): -2.226 -0.077 0.694 -0.226 -0.034 -0.282 RESID 51 (Q): 0.780 -0.123 -1.051 -0.023 -0.082 0.012 RESID 52 (F): 3.069 -1.102 -1.317 0.528 0.106 -1.063 RESID 53 (L): -5.220 -0.424 1.753 -1.511 0.116 0.597 RESID 54 (E): 0.873 -0.207 0.567 0.029 -0.247 -0.407 RESID 55 (D): 1.119 -0.157 0.688 0.116 -0.903 0.646 RESID 56 (I): 6.098 -0.555 -3.556 0.578 -1.051 0.563 RESID 57 (Q): -6.360 -0.087 1.371 -2.261 3.784 -1.411 RESID 58 (K): 6.811 -0.461 -1.105 2.100 -0.101 -0.356 RESID 59 (C): -1.629 -0.273 -0.662 -1.973 -2.317 0.196 RESID 60 (G): 2.080 ----- ----- -3.073 ----- -0.056 RESID 61 (P): ----- -0.139 0.342 0.666 -0.829 ----- RESID 62 (G): 0.997 ----- 0.208 0.968 ----- 0.017 RESID 63 (E): 1.603 -0.457 -0.751 1.069 -0.854 -0.394 RESID 64 (C): -6.197 -0.731 -0.672 -1.123 1.192 -2.028 RESID 65 (R): -3.901 -0.045 0.704 -0.675 7.561 -0.456 RESID 66 (Y): -6.235 0.290 0.602 -0.508 0.970 0.273 RESID 67 (G): -0.545 ----- -1.878 1.659 ----- 0.526 RESID 68 (L): 1.814 -0.075 -1.018 -0.333 3.206 0.382 RESID 69 (F): -2.741 -1.168 -1.101 1.817 2.092 -1.749 RESID 70 (D): -3.875 -0.770 -2.098 0.036 -2.400 -2.341 RESID 71 (F): 4.796 -0.364 1.201 3.071 1.021 0.326 RESID 72 (E): 4.695 0.430 -0.211 -1.400 1.905 -0.619 RESID 73 (Y): -7.468 -0.346 -1.209 -1.287 -2.095 -0.558 RESID 74 (M): -6.173 -0.705 1.810 -0.149 -3.441 0.362 RESID 75 (H): 2.098 -0.079 0.037 -0.032 -1.120 0.498 RESID 76 (Q): 0.070 -0.168 -0.642 -0.949 1.109 -0.038 RESID 77 (C): -1.525 -0.393 -0.704 0.807 -1.317 -0.121 RESID 78 (Q): 1.872 0.175 1.065 0.108 1.714 -0.647 RESID 79 (G): 6.866 ----- -0.556 0.366 ----- 0.209 RESID 80 (T): -8.087 0.241 -0.275 -2.527 1.640 -0.145 RESID 81 (S): -6.834 -0.561 -0.909 -0.518 0.861 -0.598 RESID 82 (E): -1.576 0.157 -0.119 -1.105 1.206 -0.462 RESID 83 (S): 4.300 0.067 0.636 -0.802 2.902 0.531 RESID 84 (S): 0.690 0.403 -1.774 -1.465 1.518 0.558 RESID 85 (K): -4.177 -0.032 0.266 0.999 -0.227 -0.001 RESID 86 (K): -3.059 -0.288 -0.220 -0.365 -0.475 -0.540 RESID 87 (Q): -6.742 0.152 0.110 -0.285 1.153 -0.758 RESID 88 (K): 0.442 0.204 0.293 0.934 1.054 1.053 RESID 89 (L): 1.961 0.615 0.986 -0.109 2.339 -0.259 RESID 90 (F): -3.875 0.029 -2.953 -1.247 1.174 -0.831 RESID 91 (L): -2.526 -0.297 -0.682 -0.693 1.194 -1.079 RESID 92 (M): 2.098 0.140 1.089 -0.698 2.973 1.520 RESID 93 (S): 2.851 -0.317 -1.838 -0.725 -0.922 0.260 RESID 94 (W): -2.392 -0.089 -1.774 -2.416 1.018 -0.070 RESID 95 (C): -1.643 -0.256 ----- -1.668 ----- -1.876 RESID 96 (P): ----- -0.718 0.913 -1.567 0.572 ----- RESID 97 (D): -5.117 -0.228 0.387 0.626 -0.319 -0.284 RESID 98 (T): -4.503 -0.561 0.926 0.253 0.379 -0.747 RESID 99 (A): 0.420 -0.295 0.578 0.104 -0.641 -0.013 RESID 100 (K): -1.882 -0.244 1.080 0.793 0.651 0.076 RESID 101 (V): -2.378 -0.385 0.064 1.277 -0.330 -0.232 RESID 102 (K): -2.902 -0.260 1.081 0.880 0.668 0.300 RESID 103 (K): -0.906 0.079 -0.883 -1.376 -0.189 -1.467 RESID 104 (K): -0.592 -0.355 1.389 1.942 -0.176 -0.355 RESID 105 (M): -1.366 -0.097 0.765 0.212 -0.204 0.834 RESID 106 (L): 7.426 -0.140 0.973 0.472 1.712 -0.296 RESID 107 (Y): -2.443 -0.358 3.715 1.132 -0.323 0.467 RESID 108 (S): 5.949 0.566 2.292 1.785 0.808 0.874 RESID 109 (S): 0.842 -0.093 0.603 0.569 -0.509 0.831 RESID 110 (S): -2.576 0.363 -2.944 -1.175 -0.073 -0.287 RESID 111 (F): -1.929 0.371 0.657 -4.141 -0.457 -0.857 RESID 112 (D): -1.037 -0.389 0.169 1.767 -0.249 0.001 RESID 113 (A): -1.148 -0.226 1.407 0.173 -1.500 0.194 RESID 114 (L): 4.518 -0.443 0.375 0.252 0.098 -0.968 RESID 115 (K): -0.931 -0.487 2.452 0.354 0.298 0.088 RESID 116 (K): -0.575 -0.320 0.415 0.297 0.347 0.484 RESID 117 (S): -2.880 -0.100 -0.801 1.114 -0.301 -0.581 RESID 118 (L): 1.626 0.062 0.333 -1.593 -2.253 -1.174 RESID 119 (V): -0.860 -0.195 1.749 1.057 -1.060 -0.192 RESID 120 (G): 0.523 ----- 0.752 0.243 ----- 0.469 RESID 121 (V): 0.542 -0.156 -0.299 -0.165 -0.112 -0.171 RESID 122 (Q): -2.207 -0.274 -0.748 0.775 0.680 -0.346 RESID 123 (K): -0.948 -0.216 -0.857 -3.123 0.383 -0.702 RESID 124 (Y): 2.538 -0.106 1.446 0.058 0.104 0.618 RESID 125 (I): -0.431 -0.256 0.314 -0.020 0.031 -0.273 RESID 126 (Q): 0.808 0.080 0.142 -0.822 -0.922 0.168 RESID 127 (A): -0.983 0.001 -0.929 0.170 0.581 -0.374 RESID 128 (T): -4.022 -0.596 -1.365 -2.558 1.204 0.477 RESID 129 (D): 1.098 0.161 0.087 0.006 1.779 -0.021 RESID 130 (L): 1.395 -0.526 0.735 0.628 -0.636 0.286 RESID 131 (S): 1.495 -0.427 0.641 0.859 5.338 -0.253 RESID 132 (E): 1.573 -0.335 -0.791 0.436 1.544 -0.206 RESID 133 (A): -2.509 -0.363 -1.022 -0.444 0.674 -0.102 RESID 134 (S): 0.555 -0.123 -3.037 1.028 0.610 -0.458 RESID 135 (R): -4.612 0.195 0.561 1.303 -0.145 0.058 RESID 136 (E): -3.562 -0.287 1.500 1.855 -0.981 0.974 RESID 137 (A): 2.871 -0.361 2.095 0.920 -0.656 0.082 RESID 138 (V): 0.951 0.323 0.203 0.471 -0.867 0.415 RESID 139 (E): 0.223 0.395 -0.077 1.406 0.515 0.280 RESID 140 (E): -2.101 -0.364 0.510 0.845 0.048 -0.926 RESID 141 (K): -0.493 -0.230 0.824 -0.053 -0.488 -0.266 RESID 142 (L): 2.512 -0.759 -0.165 -0.189 -1.099 0.601 RESID 143 (R): -1.054 -0.359 0.720 0.475 1.921 -0.567 RESID 144 (A): 0.030 -0.148 0.010 0.020 -0.176 -0.379 RESID 145 (T): -0.048 -0.243 -0.402 -1.162 -0.992 -0.034 RESID 146 (D): -1.586 -0.079 0.211 -0.967 -0.702 0.037 RESID 147 (R): -1.577 -0.400 0.056 0.672 -1.155 -0.131 DATA CS_STAT_INFO N RMS: 3.680 ppm Count: 144 Average Difference: 0.849 +/- 3.593 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 152 Average Difference: 0.157 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 144 Average Difference: -0.035 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 146 Average Difference: 0.037 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 139 Average Difference: -0.247 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 144 Average Difference: 0.113 +/- 0.675 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.020 126.020 124.274 1.746 RESID 2 (A): HA 4.207 4.207 4.708 -0.501 RESID 2 (A): C 177.605 177.605 175.422 2.183 RESID 2 (A): CA 52.442 52.442 51.132 1.310 RESID 2 (A): CB 19.135 19.135 20.974 -1.839 RESID 2 (A): H 8.306 8.306 8.219 0.087 RESID 3 (S): N 115.214 115.214 116.595 -1.381 RESID 3 (S): HA 4.282 4.282 4.133 0.149 RESID 3 (S): C 174.965 174.965 175.463 -0.498 RESID 3 (S): CA 58.165 58.165 59.619 -1.454 RESID 3 (S): CB 64.003 64.003 63.177 0.826 RESID 3 (S): H 8.183 8.183 8.273 -0.090 RESID 4 (G): N 110.858 110.858 113.140 -2.282 RESID 4 (G): C 173.716 173.716 172.874 0.842 RESID 4 (G): CA 45.003 45.003 44.791 0.211 RESID 4 (G): H 8.279 8.279 8.670 -0.391 RESID 5 (V): N 119.961 119.961 121.996 -2.035 RESID 5 (V): HA 4.128 4.128 4.299 -0.171 RESID 5 (V): C 176.275 176.275 175.386 0.889 RESID 5 (V): CA 62.172 62.172 61.113 1.059 RESID 5 (V): CB 32.641 32.641 34.372 -1.731 RESID 5 (V): H 7.672 7.672 7.807 -0.135 RESID 6 (T): N 115.480 115.480 122.275 -6.795 RESID 6 (T): HA 4.487 4.487 4.608 -0.121 RESID 6 (T): C 173.252 173.252 173.008 0.244 RESID 6 (T): CA 59.882 59.882 61.728 -1.846 RESID 6 (T): CB 71.328 71.328 70.116 1.212 RESID 6 (T): H 7.756 7.756 8.403 -0.647 RESID 7 (V): N 120.262 120.262 123.828 -3.566 RESID 7 (V): HA 4.079 4.079 4.274 -0.195 RESID 7 (V): C 176.215 176.215 175.356 0.859 RESID 7 (V): CA 62.057 62.057 61.321 0.736 RESID 7 (V): CB 33.557 33.557 32.541 1.016 RESID 7 (V): H 8.447 8.447 8.311 0.136 RESID 8 (S): N 124.247 124.247 121.663 2.584 RESID 8 (S): HA 4.271 4.271 4.454 -0.183 RESID 8 (S): C 175.892 175.892 175.526 0.366 RESID 8 (S): CA 58.738 58.738 58.554 0.184 RESID 8 (S): CB 64.003 64.003 64.467 -0.464 RESID 8 (S): H 8.816 8.816 8.252 0.564 RESID 9 (D): N 125.176 125.176 124.748 0.428 RESID 9 (D): HA 4.309 4.309 4.401 -0.092 RESID 9 (D): C 178.492 178.492 177.905 0.587 RESID 9 (D): CA 57.937 57.937 56.545 1.392 RESID 9 (D): CB 40.195 40.195 40.640 -0.445 RESID 9 (D): H 9.033 9.033 8.953 0.080 RESID 10 (V): N 117.738 117.738 119.382 -1.644 RESID 10 (V): HA 4.094 4.094 3.588 0.506 RESID 10 (V): C 179.439 179.439 177.500 1.939 RESID 10 (V): CA 64.575 64.575 65.711 -1.136 RESID 10 (V): CB 31.496 31.496 31.511 -0.015 RESID 10 (V): H 8.078 8.078 7.957 0.121 RESID 11 (C): N 121.775 121.775 118.311 3.464 RESID 11 (C): HA 3.914 3.914 4.221 -0.307 RESID 11 (C): C 176.094 176.094 176.625 -0.531 RESID 11 (C): CA 63.774 63.774 63.548 0.225 RESID 11 (C): CB 27.032 27.032 27.206 -0.174 RESID 11 (C): H 7.922 7.922 7.987 -0.065 RESID 12 (K): N 117.392 117.392 120.516 -3.124 RESID 12 (K): HA 3.914 3.914 4.030 -0.116 RESID 12 (K): C 179.097 179.097 178.509 0.588 RESID 12 (K): CA 59.768 59.768 60.105 -0.337 RESID 12 (K): CB 31.954 31.954 32.295 -0.341 RESID 12 (K): H 7.010 7.010 7.757 -0.747 RESID 13 (T): N 114.683 114.683 114.638 0.045 RESID 13 (T): HA 3.951 3.951 4.102 -0.151 RESID 13 (T): C 177.424 177.424 176.670 0.754 RESID 13 (T): CA 66.063 66.063 66.736 -0.673 RESID 13 (T): CB 67.666 67.666 68.503 -0.837 RESID 13 (T): H 8.309 8.309 8.313 -0.004 RESID 14 (T): N 118.012 118.012 119.326 -1.314 RESID 14 (T): HA 4.015 4.015 4.043 -0.028 RESID 14 (T): C 176.316 176.316 175.602 0.714 RESID 14 (T): CA 67.208 67.208 66.492 0.716 RESID 14 (T): CB 62.515 62.515 68.934 -6.419 RESID 14 (T): H 8.138 8.138 7.438 0.700 RESID 15 (Y): N 120.840 120.840 123.043 -2.203 RESID 15 (Y): HA 4.137 4.137 4.084 0.053 RESID 15 (Y): C 177.081 177.081 177.274 -0.193 RESID 15 (Y): CA 60.684 60.684 61.651 -0.967 RESID 15 (Y): CB 38.364 38.364 38.378 -0.014 RESID 15 (Y): H 7.740 7.740 8.470 -0.730 RESID 16 (E): N 120.605 120.605 118.603 2.002 RESID 16 (E): HA 3.535 3.535 3.918 -0.383 RESID 16 (E): C 178.673 178.673 179.036 -0.363 RESID 16 (E): CA 59.997 59.997 60.075 -0.078 RESID 16 (E): CB 28.749 28.749 29.240 -0.491 RESID 16 (E): H 8.182 8.182 8.334 -0.152 RESID 17 (E): N 117.384 117.384 119.178 -1.794 RESID 17 (E): HA 4.121 4.121 4.121 0.000 RESID 17 (E): C 179.399 179.399 179.184 0.215 RESID 17 (E): CA 58.852 58.852 59.308 -0.456 RESID 17 (E): CB 29.436 29.436 29.464 -0.028 RESID 17 (E): H 7.839 7.839 7.514 0.325 RESID 18 (I): N 118.004 118.004 119.020 -1.016 RESID 18 (I): HA 3.533 3.533 3.889 -0.356 RESID 18 (I): C 177.081 177.081 176.644 0.437 RESID 18 (I): CA 66.292 66.292 63.781 2.511 RESID 18 (I): CB 38.478 38.478 38.057 0.421 RESID 18 (I): H 7.558 7.558 7.832 -0.274 RESID 19 (K): N 121.213 121.213 116.793 4.420 RESID 19 (K): HA 3.649 3.649 4.089 -0.440 RESID 19 (K): C 176.719 176.719 177.245 -0.526 RESID 19 (K): CA 59.081 59.081 58.064 1.017 RESID 19 (K): CB 33.213 33.213 32.221 0.992 RESID 19 (K): H 8.387 8.387 7.640 0.747 RESID 20 (K): N 115.307 115.307 118.889 -3.582 RESID 20 (K): HA 4.121 4.121 4.246 -0.125 RESID 20 (K): C 178.008 178.008 178.128 -0.120 RESID 20 (K): CA 57.937 57.937 57.946 -0.009 RESID 20 (K): CB 32.755 32.755 33.543 -0.788 RESID 20 (K): H 8.608 8.608 7.471 1.137 RESID 21 (D): N 113.556 113.556 117.735 -4.179 RESID 21 (D): HA 4.621 4.621 4.650 -0.029 RESID 21 (D): C 175.147 175.147 175.460 -0.313 RESID 21 (D): CA 54.732 54.732 54.023 0.709 RESID 21 (D): CB 42.713 42.713 41.882 0.831 RESID 21 (D): H 6.395 6.395 8.035 -1.640 RESID 22 (K): N 116.543 116.543 114.389 2.154 RESID 22 (K): HA 3.781 3.781 3.898 -0.117 RESID 22 (K): C 176.900 176.900 176.745 0.155 RESID 22 (K): CA 57.364 57.364 57.640 -0.276 RESID 22 (K): CB 28.864 28.864 30.111 -1.247 RESID 22 (K): H 7.402 7.402 8.188 -0.786 RESID 23 (K): N 114.417 114.417 117.644 -3.227 RESID 23 (K): HA 3.554 3.554 3.969 -0.415 RESID 23 (K): C 175.106 175.106 177.518 -2.412 RESID 23 (K): CA 58.623 58.623 57.615 1.008 RESID 23 (K): CB 34.015 34.015 32.249 1.766 RESID 23 (K): H 7.512 7.512 7.593 -0.081 RESID 24 (H): N 108.361 108.361 116.567 -8.206 RESID 24 (H): HA 3.788 3.788 4.406 -0.618 RESID 24 (H): C 175.308 175.308 175.612 -0.304 RESID 24 (H): CA 51.298 51.298 55.914 -4.616 RESID 24 (H): CB 32.412 32.412 27.590 4.822 RESID 24 (H): H 6.099 6.099 8.034 -1.935 RESID 25 (R): N 120.707 120.707 122.618 -1.911 RESID 25 (R): HA 4.108 4.108 4.123 -0.015 RESID 25 (R): C 173.091 173.091 175.150 -2.059 RESID 25 (R): CA 55.189 55.189 59.076 -3.887 RESID 25 (R): CB 30.581 30.581 31.629 -1.048 RESID 25 (R): H 8.066 8.066 7.671 0.395 RESID 26 (Y): N 106.634 106.634 110.943 -4.309 RESID 26 (Y): HA 5.066 5.066 5.343 -0.277 RESID 26 (Y): C 172.224 172.224 173.362 -1.138 RESID 26 (Y): CA 54.732 54.732 54.986 -0.254 RESID 26 (Y): CB 41.111 41.111 39.854 1.257 RESID 26 (Y): H 6.515 6.515 6.919 -0.404 RESID 27 (V): N 116.941 116.941 121.812 -4.871 RESID 27 (V): HA 4.763 4.763 4.131 0.632 RESID 27 (V): C 173.514 173.514 174.200 -0.686 RESID 27 (V): CA 59.310 59.310 60.599 -1.288 RESID 27 (V): CB 36.189 36.189 33.694 2.495 RESID 27 (V): H 8.843 8.843 8.873 -0.030 RESID 28 (I): N 125.708 125.708 128.237 -2.529 RESID 28 (I): HA 5.041 5.041 4.916 0.125 RESID 28 (I): C 175.590 175.590 175.005 0.585 RESID 28 (I): CA 58.394 58.394 59.798 -1.404 RESID 28 (I): CB 38.135 38.135 38.157 -0.022 RESID 28 (I): H 8.915 8.915 8.832 0.083 RESID 29 (F): N 125.649 125.649 126.908 -1.259 RESID 29 (F): HA 5.860 5.860 5.046 0.814 RESID 29 (F): C 173.958 173.958 175.483 -1.525 RESID 29 (F): CA 55.991 55.991 57.186 -1.195 RESID 29 (F): CB 42.599 42.599 40.726 1.873 RESID 29 (F): H 9.597 9.597 9.178 0.419 RESID 30 (Y): N 120.134 120.134 122.362 -2.228 RESID 30 (Y): HA 5.383 5.383 5.004 0.379 RESID 30 (Y): C 176.840 176.840 173.997 2.843 RESID 30 (Y): CA 54.503 54.503 56.826 -2.323 RESID 30 (Y): CB 42.027 42.027 43.376 -1.349 RESID 30 (Y): H 9.556 9.556 8.770 0.786 RESID 31 (I): N 118.577 118.577 124.599 -6.022 RESID 31 (I): HA 4.081 4.081 4.442 -0.361 RESID 31 (I): C 174.562 174.562 175.068 -0.506 RESID 31 (I): CA 61.141 61.141 60.169 0.972 RESID 31 (I): CB 37.105 37.105 38.221 -1.116 RESID 31 (I): H 8.475 8.475 8.234 0.241 RESID 32 (R): N 132.544 132.544 131.074 1.470 RESID 32 (R): HA 4.257 4.257 4.401 -0.144 RESID 32 (R): C 176.557 176.557 176.094 0.463 RESID 32 (R): CA 55.304 55.304 57.482 -2.178 RESID 32 (R): CB 31.496 31.496 30.792 0.704 RESID 32 (R): H 8.994 8.994 8.846 0.148 RESID 33 (D): N 128.042 128.042 125.159 2.883 RESID 33 (D): HA 4.257 4.257 4.256 0.001 RESID 33 (D): C 173.615 173.615 175.618 -2.003 RESID 33 (D): CA 55.876 55.876 55.908 -0.033 RESID 33 (D): CB 39.966 39.966 40.428 -0.462 RESID 33 (D): H 9.442 9.442 9.222 0.220 RESID 34 (E): N 108.952 108.952 112.028 -3.076 RESID 34 (E): HA 4.533 4.533 3.902 0.631 RESID 34 (E): C 174.844 174.844 175.189 -0.345 RESID 34 (E): CA 58.394 58.394 57.887 0.507 RESID 34 (E): CB 27.605 27.605 28.204 -0.599 RESID 34 (E): H 8.532 8.532 8.005 0.527 RESID 35 (K): N 114.285 114.285 111.595 2.690 RESID 35 (K): HA 4.533 4.533 4.544 -0.011 RESID 35 (K): C 175.530 175.530 174.660 0.870 RESID 35 (K): CA 57.364 57.364 56.592 0.772 RESID 35 (K): CB 36.533 36.533 35.153 1.380 RESID 35 (K): H 7.911 7.911 8.046 -0.135 RESID 36 (Q): N 118.851 118.851 117.352 1.499 RESID 36 (Q): HA 5.027 5.027 5.010 0.017 RESID 36 (Q): C 174.139 174.139 174.062 0.077 RESID 36 (Q): CA 54.503 54.503 53.892 0.611 RESID 36 (Q): CB 33.213 33.213 32.876 0.337 RESID 36 (Q): H 7.483 7.483 8.103 -0.620 RESID 37 (I): N 127.682 127.682 119.235 8.447 RESID 37 (I): HA 4.295 4.295 4.206 0.089 RESID 37 (I): C 173.333 173.333 174.914 -1.581 RESID 37 (I): CA 62.286 62.286 61.606 0.680 RESID 37 (I): CB 38.021 38.021 38.812 -0.791 RESID 37 (I): H 9.208 9.208 8.865 0.343 RESID 38 (D): N 128.702 128.702 124.270 4.432 RESID 38 (D): HA 5.037 5.037 5.020 0.017 RESID 38 (D): C 175.147 175.147 174.173 0.974 RESID 38 (D): CA 51.870 51.870 52.600 -0.730 RESID 38 (D): CB 45.918 45.918 45.329 0.589 RESID 38 (D): H 9.380 9.380 8.343 1.037 RESID 39 (V): N 122.387 122.387 121.085 1.302 RESID 39 (V): HA 3.867 3.867 4.347 -0.480 RESID 39 (V): C 175.268 175.268 175.503 -0.235 RESID 39 (V): CA 63.888 63.888 62.471 1.417 RESID 39 (V): CB 33.671 33.671 33.022 0.649 RESID 39 (V): H 8.769 8.769 8.630 0.139 RESID 40 (E): N 128.576 128.576 126.956 1.620 RESID 40 (E): HA 4.267 4.267 4.554 -0.287 RESID 40 (E): C 175.711 175.711 176.108 -0.397 RESID 40 (E): CA 57.708 57.708 55.986 1.722 RESID 40 (E): CB 32.755 32.755 31.443 1.312 RESID 40 (E): H 9.512 9.512 8.766 0.746 RESID 41 (T): N 111.962 111.962 116.857 -4.895 RESID 41 (T): HA 4.423 4.423 4.574 -0.151 RESID 41 (T): C 171.559 171.559 172.008 -0.449 RESID 41 (T): CA 61.256 61.256 62.401 -1.145 RESID 41 (T): CB 71.901 71.901 71.295 0.606 RESID 41 (T): H 7.277 7.277 8.002 -0.725 RESID 42 (V): N 123.660 123.660 125.496 -1.836 RESID 42 (V): HA 4.243 4.243 4.325 -0.082 RESID 42 (V): C 173.877 173.877 173.556 0.321 RESID 42 (V): CA 60.684 60.684 60.153 0.531 RESID 42 (V): CB 34.015 34.015 33.842 0.173 RESID 42 (V): H 8.264 8.264 8.493 -0.229 RESID 43 (A): N 126.970 126.970 129.651 -2.681 RESID 43 (A): HA 4.436 4.436 4.655 -0.219 RESID 43 (A): C 176.759 176.759 174.155 2.604 RESID 43 (A): CA 50.153 50.153 50.788 -0.635 RESID 43 (A): CB 20.737 20.737 22.175 -1.438 RESID 43 (A): H 7.420 7.420 8.033 -0.613 RESID 44 (D): N 120.831 120.831 119.109 1.722 RESID 44 (D): HA 4.575 4.575 4.831 -0.256 RESID 44 (D): C 175.771 175.771 177.040 -1.269 RESID 44 (D): CA 54.159 54.159 52.815 1.344 RESID 44 (D): CB 41.798 41.798 42.736 -0.938 RESID 44 (D): H 8.285 8.285 8.184 0.101 RESID 45 (R): N 118.015 118.015 116.378 1.637 RESID 45 (R): HA 3.560 3.560 4.293 -0.733 RESID 45 (R): C 175.764 175.764 176.075 -0.311 RESID 45 (R): CA 56.792 56.792 57.549 -0.757 RESID 45 (R): CB 30.008 30.008 29.043 0.965 RESID 45 (R): H 8.020 8.020 8.249 -0.229 RESID 46 (N): N 113.620 113.620 118.256 -4.636 RESID 46 (N): HA 4.654 4.654 4.672 -0.018 RESID 46 (N): C 175.090 175.090 175.170 -0.080 RESID 46 (N): CA 52.900 52.900 53.496 -0.596 RESID 46 (N): CB 37.792 37.792 38.925 -1.133 RESID 46 (N): H 8.184 8.184 8.085 0.099 RESID 47 (A): N 124.076 124.076 123.174 0.902 RESID 47 (A): HA 4.207 4.207 4.663 -0.456 RESID 47 (A): C 176.472 176.472 176.279 0.193 RESID 47 (A): CA 53.015 53.015 51.218 1.797 RESID 47 (A): CB 20.966 20.966 20.561 0.405 RESID 47 (A): H 7.515 7.515 7.378 0.137 RESID 48 (E): N 117.871 117.871 121.255 -3.384 RESID 48 (E): HA 4.778 4.778 4.198 0.580 RESID 48 (E): C 178.259 178.259 177.083 1.176 RESID 48 (E): CA 54.732 54.732 55.606 -0.874 RESID 48 (E): CB 32.755 32.755 30.670 2.085 RESID 48 (E): H 8.327 8.327 8.436 -0.109 RESID 49 (Y): N 122.704 122.704 117.749 4.955 RESID 49 (Y): HA 3.835 3.835 4.383 -0.548 RESID 49 (Y): C 176.809 176.809 177.473 -0.664 RESID 49 (Y): CA 62.744 62.744 60.705 2.039 RESID 49 (Y): CB 38.250 38.250 38.071 0.180 RESID 49 (Y): H 9.164 9.164 8.652 0.512 RESID 50 (D): N 114.152 114.152 118.517 -4.365 RESID 50 (D): HA 4.137 4.137 4.302 -0.165 RESID 50 (D): C 178.832 178.832 178.016 0.816 RESID 50 (D): CA 57.364 57.364 57.367 -0.003 RESID 50 (D): CB 39.737 39.737 40.879 -1.142 RESID 50 (D): H 8.516 8.516 8.502 0.014 RESID 51 (Q): N 120.262 120.262 118.693 1.569 RESID 51 (Q): HA 3.912 3.912 4.098 -0.186 RESID 51 (Q): C 177.180 177.180 178.536 -1.356 RESID 51 (Q): CA 58.852 58.852 58.880 -0.028 RESID 51 (Q): CB 28.864 28.864 29.133 -0.269 RESID 51 (Q): H 7.290 7.290 7.557 -0.267 RESID 52 (F): N 121.864 121.864 117.957 3.907 RESID 52 (F): HA 3.247 3.247 4.412 -1.165 RESID 52 (F): C 175.697 175.697 177.244 -1.547 RESID 52 (F): CA 60.569 60.569 60.519 0.050 RESID 52 (F): CB 38.593 38.593 38.599 -0.006 RESID 52 (F): H 6.926 6.926 7.711 -0.785 RESID 53 (L): N 116.512 116.512 120.849 -4.337 RESID 53 (L): HA 3.193 3.193 4.010 -0.817 RESID 53 (L): C 179.877 179.877 178.510 1.367 RESID 53 (L): CA 56.449 56.449 56.895 -0.446 RESID 53 (L): CB 41.340 41.340 40.860 0.480 RESID 53 (L): H 7.382 7.382 6.986 0.396 RESID 54 (E): N 119.308 119.308 120.269 -0.961 RESID 54 (E): HA 3.658 3.658 4.075 -0.417 RESID 54 (E): C 179.371 179.371 178.234 1.137 RESID 54 (E): CA 59.244 59.244 59.023 0.222 RESID 54 (E): CB 28.978 28.978 29.341 -0.363 RESID 54 (E): H 7.275 7.275 7.618 -0.343 RESID 55 (D): N 119.986 119.986 120.185 -0.199 RESID 55 (D): HA 4.313 4.313 4.368 -0.055 RESID 55 (D): C 179.573 179.573 178.654 0.919 RESID 55 (D): CA 57.364 57.364 57.661 -0.298 RESID 55 (D): CB 40.195 40.195 40.904 -0.709 RESID 55 (D): H 8.354 8.354 8.426 -0.072 RESID 56 (I): N 121.615 121.615 118.734 2.881 RESID 56 (I): HA 3.473 3.473 3.772 -0.299 RESID 56 (I): C 173.674 173.674 176.747 -3.073 RESID 56 (I): CA 64.461 64.461 63.646 0.815 RESID 56 (I): CB 36.762 36.762 38.059 -1.296 RESID 56 (I): H 8.093 8.093 7.383 0.710 RESID 57 (Q): N 113.032 113.032 117.529 -4.497 RESID 57 (Q): HA 4.147 4.147 4.042 0.105 RESID 57 (Q): C 178.899 178.899 177.008 1.891 RESID 57 (Q): CA 55.991 55.991 57.726 -1.735 RESID 57 (Q): CB 31.954 31.954 28.880 3.075 RESID 57 (Q): H 6.377 6.377 7.579 -1.202 RESID 58 (K): N 122.152 122.152 118.127 4.025 RESID 58 (K): HA 3.842 3.842 4.232 -0.390 RESID 58 (K): C 176.674 176.674 177.243 -0.569 RESID 58 (K): CA 59.424 59.424 57.980 1.444 RESID 58 (K): CB 32.069 32.069 32.339 -0.270 RESID 58 (K): H 7.280 7.280 8.437 -1.157 RESID 59 (C): N 116.543 116.543 118.685 -2.142 RESID 59 (C): HA 4.146 4.146 4.385 -0.239 RESID 59 (C): C 175.056 175.056 175.368 -0.312 RESID 59 (C): CA 58.623 58.623 59.812 -1.189 RESID 59 (C): CB 26.918 26.918 29.149 -2.231 RESID 59 (C): H 7.784 7.784 7.711 0.073 RESID 60 (G): N 109.550 109.550 106.849 2.701 RESID 60 (G): CA 42.318 42.318 44.441 -2.123 RESID 60 (G): H 7.542 7.542 7.480 0.062 RESID 61 (P): HA 4.228 4.228 4.397 -0.169 RESID 61 (P): C 177.079 177.079 178.401 -1.322 RESID 61 (P): CA 64.117 64.117 64.472 -0.355 RESID 61 (P): CB 31.496 31.496 32.229 -0.733 RESID 62 (G): N 106.490 106.490 107.599 -1.109 RESID 62 (G): C 174.011 174.011 173.201 0.810 RESID 62 (G): CA 45.117 45.117 44.446 0.671 RESID 62 (G): H 8.479 8.479 8.450 0.029 RESID 63 (E): N 119.465 119.465 119.126 0.339 RESID 63 (E): HA 4.298 4.298 4.663 -0.365 RESID 63 (E): C 173.775 173.775 174.716 -0.941 RESID 63 (E): CA 54.961 54.961 54.297 0.664 RESID 63 (E): CB 33.557 33.557 34.526 -0.969 RESID 63 (E): H 7.001 7.001 7.746 -0.745 RESID 64 (C): N 111.402 111.402 117.723 -6.321 RESID 64 (C): HA 4.509 4.509 5.449 -0.940 RESID 64 (C): C 173.371 173.371 173.680 -0.309 RESID 64 (C): CA 55.647 55.647 56.038 -0.391 RESID 64 (C): CB 31.267 31.267 30.119 1.148 RESID 64 (C): H 6.622 6.622 8.475 -1.853 RESID 65 (R): N 117.835 117.835 120.226 -2.391 RESID 65 (R): HA 4.674 4.674 4.773 -0.099 RESID 65 (R): C 174.820 174.820 173.625 1.195 RESID 65 (R): CA 53.587 53.587 54.338 -0.751 RESID 65 (R): CB 39.737 39.737 32.635 7.103 RESID 65 (R): H 8.621 8.621 8.725 -0.104 RESID 66 (Y): N 114.314 114.314 118.641 -4.327 RESID 66 (Y): HA 6.075 6.075 5.595 0.480 RESID 66 (Y): C 176.068 176.068 176.354 -0.286 RESID 66 (Y): CA 54.846 54.846 56.046 -1.200 RESID 66 (Y): CB 41.798 41.798 41.073 0.725 RESID 66 (Y): H 8.256 8.256 9.242 -0.986 RESID 67 (G): N 107.717 107.717 110.182 -2.465 RESID 67 (G): C 170.135 170.135 172.344 -2.209 RESID 67 (G): CA 45.575 45.575 44.669 0.906 RESID 67 (G): H 9.831 9.831 9.416 0.415 RESID 68 (L): N 127.494 127.494 128.490 -0.996 RESID 68 (L): HA 5.494 5.494 5.562 -0.068 RESID 68 (L): C 173.674 173.674 174.342 -0.668 RESID 68 (L): CA 53.324 53.324 53.781 -0.457 RESID 68 (L): CB 47.177 47.177 44.046 3.131 RESID 68 (L): H 9.391 9.391 9.059 0.332 RESID 69 (F): N 126.775 126.775 128.667 -1.892 RESID 69 (F): HA 4.503 4.503 5.494 -0.991 RESID 69 (F): C 172.629 172.629 173.528 -0.899 RESID 69 (F): CA 56.334 56.334 55.371 0.963 RESID 69 (F): CB 43.744 43.744 42.721 1.024 RESID 69 (F): H 8.017 8.017 9.737 -1.720 RESID 70 (D): N 126.639 126.639 129.945 -3.306 RESID 70 (D): HA 4.791 4.791 5.178 -0.387 RESID 70 (D): C 172.764 172.764 174.737 -1.973 RESID 70 (D): CA 53.129 53.129 52.855 0.274 RESID 70 (D): CB 40.653 40.653 42.543 -1.890 RESID 70 (D): H 7.087 7.087 8.947 -1.860 RESID 71 (F): N 129.107 129.107 122.440 6.667 RESID 71 (F): HA 4.696 4.696 5.144 -0.448 RESID 71 (F): C 174.315 174.315 173.725 0.590 RESID 71 (F): CA 58.852 58.852 55.647 3.205 RESID 71 (F): CB 42.713 42.713 41.617 1.096 RESID 71 (F): H 8.656 8.656 7.753 0.903 RESID 72 (E): N 126.483 126.483 123.320 3.163 RESID 72 (E): HA 5.151 5.151 4.764 0.387 RESID 72 (E): C 175.090 175.090 174.926 0.164 RESID 72 (E): CA 54.732 54.732 55.140 -0.408 RESID 72 (E): CB 31.840 31.840 28.931 2.909 RESID 72 (E): H 8.134 8.134 8.857 -0.723 RESID 73 (Y): N 120.527 120.527 127.184 -6.657 RESID 73 (Y): HA 4.675 4.675 4.985 -0.310 RESID 73 (Y): C 172.966 172.966 174.378 -1.412 RESID 73 (Y): CA 55.991 55.991 56.992 -1.001 RESID 73 (Y): CB 39.509 39.509 41.968 -2.459 RESID 73 (Y): H 8.504 8.504 8.728 -0.224 RESID 74 (M): N 118.604 118.604 124.038 -5.434 RESID 74 (M): HA 4.729 4.729 4.864 -0.135 RESID 74 (M): C 176.000 176.000 174.466 1.534 RESID 74 (M): CA 53.930 53.930 54.988 -1.058 RESID 74 (M): CB 32.412 32.412 32.325 0.087 RESID 74 (M): H 8.752 8.752 8.607 0.145 RESID 75 (H): N 123.810 123.810 125.797 -1.987 RESID 75 (H): HA 4.675 4.675 4.737 -0.062 RESID 75 (H): C 174.112 174.112 174.043 0.069 RESID 75 (H): CA 55.762 55.762 55.486 0.276 RESID 75 (H): CB 32.755 32.755 32.300 0.455 RESID 75 (H): H 8.902 8.902 8.424 0.478 RESID 76 (Q): N 125.324 125.324 124.958 0.366 RESID 76 (Q): HA 4.296 4.296 4.546 -0.250 RESID 76 (Q): C 175.056 175.056 174.457 0.599 RESID 76 (Q): CA 55.189 55.189 55.208 -0.019 RESID 76 (Q): CB 29.551 29.551 29.890 -0.339 RESID 76 (Q): H 8.292 8.292 8.500 -0.208 RESID 77 (C): N 123.013 123.013 121.815 1.198 RESID 77 (C): HA 4.296 4.296 4.605 -0.309 RESID 77 (C): C 174.719 174.719 174.411 0.308 RESID 77 (C): CA 58.738 58.738 58.826 -0.088 RESID 77 (C): CB 27.948 27.948 30.796 -2.848 RESID 77 (C): H 8.420 8.420 8.026 0.394 RESID 78 (Q): N 123.960 123.960 119.739 4.221 RESID 78 (Q): HA 4.100 4.100 3.970 0.130 RESID 78 (Q): C 176.910 176.910 175.985 0.925 RESID 78 (Q): CA 57.021 57.021 57.046 -0.025 RESID 78 (Q): CB 28.635 28.635 27.565 1.070 RESID 78 (Q): H 8.658 8.658 9.493 -0.835 RESID 79 (G): N 111.173 111.173 105.294 5.879 RESID 79 (G): C 174.315 174.315 174.216 0.099 RESID 79 (G): CA 45.460 45.460 45.410 0.050 RESID 79 (G): H 8.636 8.636 8.670 -0.034 RESID 80 (T): N 111.761 111.761 117.893 -6.132 RESID 80 (T): HA 4.483 4.483 4.552 -0.069 RESID 80 (T): C 174.483 174.483 174.068 0.415 RESID 80 (T): CA 60.912 60.912 61.285 -0.373 RESID 80 (T): CB 70.413 70.413 69.948 0.465 RESID 80 (T): H 7.730 7.730 7.653 0.077 RESID 81 (S): N 116.277 116.277 121.307 -5.030 RESID 81 (S): HA 3.810 3.810 4.470 -0.660 RESID 81 (S): C 174.517 174.517 175.516 -0.999 RESID 81 (S): CA 58.738 58.738 58.270 0.468 RESID 81 (S): CB 63.545 63.545 62.619 0.926 RESID 81 (S): H 8.312 8.312 8.958 -0.646 RESID 82 (E): N 121.911 121.911 122.799 -0.888 RESID 82 (E): HA 4.249 4.249 4.132 0.117 RESID 82 (E): C 176.202 176.202 176.482 -0.280 RESID 82 (E): CA 56.449 56.449 57.360 -0.911 RESID 82 (E): CB 30.695 30.695 29.308 1.387 RESID 82 (E): H 8.058 8.058 8.568 -0.510 RESID 83 (S): N 117.340 117.340 113.924 3.416 RESID 83 (S): HA 4.292 4.292 4.221 0.071 RESID 83 (S): C 174.146 174.146 173.452 0.694 RESID 83 (S): CA 58.165 58.165 58.871 -0.706 RESID 83 (S): CB 64.461 64.461 62.468 1.993 RESID 83 (S): H 8.355 8.355 8.010 0.345 RESID 84 (S): N 117.340 117.340 120.833 -3.493 RESID 84 (S): HA 4.734 4.734 4.398 0.336 RESID 84 (S): C 173.236 173.236 174.096 -0.860 RESID 84 (S): CA 57.708 57.708 58.761 -1.053 RESID 84 (S): CB 64.919 64.919 63.565 1.354 RESID 84 (S): H 8.435 8.435 8.557 -0.122 RESID 85 (K): N 123.283 123.283 129.260 -5.977 RESID 85 (K): HA 4.455 4.455 4.783 -0.328 RESID 85 (K): C 176.236 176.236 175.874 0.362 RESID 85 (K): CA 56.677 56.677 55.682 0.995 RESID 85 (K): CB 32.755 32.755 32.950 -0.195 RESID 85 (K): H 8.274 8.274 8.349 -0.075 RESID 86 (K): N 125.176 125.176 126.433 -1.257 RESID 86 (K): HA 4.305 4.305 4.520 -0.215 RESID 86 (K): C 174.753 174.753 175.326 -0.573 RESID 86 (K): CA 54.388 54.388 54.526 -0.138 RESID 86 (K): CB 34.358 34.358 35.194 -0.836 RESID 86 (K): H 8.590 8.590 8.067 0.523 RESID 87 (Q): N 118.903 118.903 123.788 -4.885 RESID 87 (Q): HA 5.169 5.169 4.618 0.551 RESID 87 (Q): C 175.562 175.562 175.414 0.148 RESID 87 (Q): CA 54.617 54.617 55.124 -0.507 RESID 87 (Q): CB 30.695 30.695 28.224 2.471 RESID 87 (Q): H 7.946 7.946 8.606 -0.660 RESID 88 (K): N 124.114 124.114 125.638 -1.524 RESID 88 (K): HA 4.638 4.638 4.360 0.278 RESID 88 (K): C 174.449 174.449 174.725 -0.276 RESID 88 (K): CA 55.418 55.418 54.630 0.788 RESID 88 (K): CB 36.876 36.876 34.711 2.165 RESID 88 (K): H 9.258 9.258 8.572 0.686 RESID 89 (L): N 123.968 123.968 124.280 -0.312 RESID 89 (L): HA 5.120 5.120 5.163 -0.043 RESID 89 (L): C 176.843 176.843 176.307 0.536 RESID 89 (L): CA 54.617 54.617 54.836 -0.219 RESID 89 (L): CB 43.972 43.972 42.376 1.596 RESID 89 (L): H 8.318 8.318 8.417 -0.099 RESID 90 (F): N 118.366 118.366 121.940 -3.574 RESID 90 (F): HA 5.447 5.447 5.274 0.172 RESID 90 (F): C 171.786 171.786 174.260 -2.474 RESID 90 (F): CA 55.189 55.189 56.693 -1.504 RESID 90 (F): CB 43.286 43.286 43.384 -0.098 RESID 90 (F): H 8.465 8.465 9.301 -0.836 RESID 91 (L): N 121.719 121.719 125.111 -3.392 RESID 91 (L): HA 5.505 5.505 5.859 -0.354 RESID 91 (L): C 174.449 174.449 175.240 -0.791 RESID 91 (L): CA 52.900 52.900 53.254 -0.354 RESID 91 (L): CB 47.177 47.177 46.075 1.102 RESID 91 (L): H 8.437 8.437 9.564 -1.127 RESID 92 (M): N 126.389 126.389 124.833 1.556 RESID 92 (M): HA 6.176 6.176 5.887 0.289 RESID 92 (M): C 176.169 176.169 175.197 0.972 RESID 92 (M): CA 53.015 53.015 53.609 -0.594 RESID 92 (M): CB 39.623 39.623 35.926 3.696 RESID 92 (M): H 10.273 10.273 9.326 0.947 RESID 93 (S): N 120.841 120.841 119.531 1.310 RESID 93 (S): HA 4.885 4.885 5.263 -0.378 RESID 93 (S): C 172.225 172.225 174.186 -1.961 RESID 93 (S): CA 56.563 56.563 57.516 -0.953 RESID 93 (S): CB 63.545 63.545 64.159 -0.614 RESID 93 (S): H 9.038 9.038 9.013 0.025 RESID 94 (W): N 129.918 129.918 131.510 -1.592 RESID 94 (W): HA 5.147 5.147 5.406 -0.259 RESID 94 (W): C 173.270 173.270 174.565 -1.295 RESID 94 (W): CA 54.961 54.961 55.346 -0.385 RESID 94 (W): CB 30.695 30.695 29.692 1.002 RESID 94 (W): H 9.001 9.001 8.947 0.054 RESID 95 (C): N 122.538 122.538 124.472 -1.934 RESID 95 (C): HA 4.821 4.821 5.220 -0.399 RESID 95 (C): CA 53.813 53.813 56.004 -2.191 RESID 95 (C): H 7.319 7.319 9.089 -1.770 RESID 96 (P): HA 3.819 3.819 4.579 -0.760 RESID 96 (P): C 177.888 177.888 176.790 1.098 RESID 96 (P): CA 61.828 61.828 63.311 -1.483 RESID 96 (P): CB 31.840 31.840 32.298 -0.458 RESID 97 (D): N 118.960 118.960 123.432 -4.472 RESID 97 (D): HA 4.058 4.058 4.418 -0.360 RESID 97 (D): C 176.809 176.809 177.083 -0.274 RESID 97 (D): CA 56.906 56.906 55.981 0.925 RESID 97 (D): CB 40.882 40.882 40.628 0.254 RESID 97 (D): H 8.040 8.040 8.771 -0.731 RESID 98 (T): N 104.267 104.267 112.970 -8.703 RESID 98 (T): HA 3.856 3.856 4.326 -0.470 RESID 98 (T): C 174.921 174.921 174.073 0.848 RESID 98 (T): CA 61.599 61.599 62.053 -0.454 RESID 98 (T): CB 68.925 68.925 68.586 0.339 RESID 98 (T): H 6.917 6.917 7.959 -1.042 RESID 99 (A): N 125.807 125.807 123.514 2.293 RESID 99 (A): HA 4.016 4.016 4.462 -0.446 RESID 99 (A): C 177.045 177.045 176.453 0.592 RESID 99 (A): CA 52.099 52.099 51.054 1.045 RESID 99 (A): CB 19.020 19.020 20.312 -1.292 RESID 99 (A): H 7.496 7.496 7.235 0.261 RESID 100 (K): N 119.465 119.465 121.216 -1.751 RESID 100 (K): HA 4.085 4.085 4.220 -0.135 RESID 100 (K): C 178.832 178.832 178.205 0.627 RESID 100 (K): CA 56.334 56.334 56.651 -0.317 RESID 100 (K): CB 32.527 32.527 32.494 0.033 RESID 100 (K): H 8.271 8.271 8.537 -0.266 RESID 101 (V): N 123.351 123.351 125.534 -2.183 RESID 101 (V): HA 3.397 3.397 3.752 -0.355 RESID 101 (V): C 177.584 177.584 177.367 0.217 RESID 101 (V): CA 66.979 66.979 65.600 1.379 RESID 101 (V): CB 31.496 31.496 31.846 -0.350 RESID 101 (V): H 8.518 8.518 8.571 -0.053 RESID 102 (K): N 118.249 118.249 120.265 -2.016 RESID 102 (K): HA 3.931 3.931 4.093 -0.162 RESID 102 (K): C 179.540 179.540 178.990 0.550 RESID 102 (K): CA 59.882 59.882 59.051 0.831 RESID 102 (K): CB 32.298 32.298 31.360 0.938 RESID 102 (K): H 8.558 8.558 8.401 0.157 RESID 103 (K): N 118.668 118.668 119.852 -1.184 RESID 103 (K): HA 4.118 4.118 4.052 0.066 RESID 103 (K): C 177.921 177.921 179.075 -1.154 RESID 103 (K): CA 58.394 58.394 59.400 -1.006 RESID 103 (K): CB 31.840 31.840 32.157 -0.317 RESID 103 (K): H 6.854 6.854 7.843 -0.989 RESID 104 (K): N 119.199 119.199 117.315 1.884 RESID 104 (K): HA 3.894 3.894 4.283 -0.389 RESID 104 (K): C 180.011 180.011 178.469 1.542 RESID 104 (K): CA 60.684 60.684 58.278 2.406 RESID 104 (K): CB 31.725 31.725 31.609 0.116 RESID 104 (K): H 8.048 8.048 7.766 0.282 RESID 105 (M): N 118.021 118.021 121.751 -3.730 RESID 105 (M): HA 4.121 4.121 4.353 -0.232 RESID 105 (M): C 178.899 178.899 177.754 1.145 RESID 105 (M): CA 58.509 58.509 57.951 0.558 RESID 105 (M): CB 32.069 32.069 32.403 -0.334 RESID 105 (M): H 8.546 8.546 8.046 0.500 RESID 106 (L): N 122.895 122.895 115.602 7.293 RESID 106 (L): HA 4.036 4.036 4.210 -0.174 RESID 106 (L): C 179.910 179.910 178.825 1.085 RESID 106 (L): CA 58.165 58.165 57.744 0.421 RESID 106 (L): CB 41.912 41.912 40.077 1.835 RESID 106 (L): H 7.674 7.674 7.824 -0.150 RESID 107 (Y): N 119.036 119.036 121.144 -2.108 RESID 107 (Y): HA 4.034 4.034 4.645 -0.611 RESID 107 (Y): C 181.360 181.360 177.235 4.125 RESID 107 (Y): CA 60.912 60.912 60.338 0.574 RESID 107 (Y): CB 37.677 37.677 38.666 -0.989 RESID 107 (Y): H 8.669 8.669 7.613 1.056 RESID 108 (S): N 118.372 118.372 114.039 4.333 RESID 108 (S): HA 4.324 4.324 4.214 0.110 RESID 108 (S): C 178.023 178.023 176.009 2.014 RESID 108 (S): CA 62.286 62.286 61.354 0.932 RESID 108 (S): CB 63.545 63.545 62.685 0.860 RESID 108 (S): H 8.973 8.973 8.186 0.787 RESID 109 (S): N 116.727 116.727 115.636 1.091 RESID 109 (S): HA 4.292 4.292 4.438 -0.146 RESID 109 (S): C 176.405 176.405 176.012 0.393 RESID 109 (S): CA 61.370 61.370 60.793 0.577 RESID 109 (S): CB 63.202 63.202 63.290 -0.088 RESID 109 (S): H 8.353 8.353 7.564 0.789 RESID 110 (S): N 115.229 115.229 117.547 -2.318 RESID 110 (S): HA 4.549 4.549 4.344 0.205 RESID 110 (S): C 172.899 172.899 175.529 -2.630 RESID 110 (S): CA 59.424 59.424 59.784 -0.360 RESID 110 (S): CB 62.973 62.973 63.073 -0.100 RESID 110 (S): H 7.236 7.236 7.528 -0.292 RESID 111 (F): N 120.978 120.978 123.589 -2.611 RESID 111 (F): HA 4.015 4.015 3.995 0.020 RESID 111 (F): C 177.483 177.483 176.568 0.915 RESID 111 (F): CA 57.708 57.708 62.002 -4.294 RESID 111 (F): CB 38.364 38.364 39.096 -0.732 RESID 111 (F): H 7.069 7.069 7.611 -0.542 RESID 112 (D): N 116.485 116.485 118.104 -1.619 RESID 112 (D): HA 3.753 3.753 4.225 -0.472 RESID 112 (D): C 177.281 177.281 177.245 0.036 RESID 112 (D): CA 57.479 57.479 55.798 1.681 RESID 112 (D): CB 40.424 40.424 40.721 -0.297 RESID 112 (D): H 8.305 8.305 8.303 0.002 RESID 113 (A): N 121.059 121.059 122.251 -1.192 RESID 113 (A): HA 3.753 3.753 3.956 -0.203 RESID 113 (A): C 180.416 180.416 179.488 0.928 RESID 113 (A): CA 54.846 54.846 54.923 -0.077 RESID 113 (A): CB 17.075 17.075 18.575 -1.500 RESID 113 (A): H 7.393 7.393 7.686 -0.293 RESID 114 (L): N 118.535 118.535 114.706 3.829 RESID 114 (L): HA 3.632 3.632 4.001 -0.369 RESID 114 (L): C 178.191 178.191 177.799 0.392 RESID 114 (L): CA 56.906 56.906 56.443 0.463 RESID 114 (L): CB 41.340 41.340 40.946 0.394 RESID 114 (L): H 6.647 6.647 7.287 -0.640 RESID 115 (K): N 117.340 117.340 119.381 -2.041 RESID 115 (K): HA 3.229 3.229 3.663 -0.434 RESID 115 (K): C 179.877 179.877 177.769 2.108 RESID 115 (K): CA 59.424 59.424 59.415 0.009 RESID 115 (K): CB 31.954 31.954 31.628 0.326 RESID 115 (K): H 7.730 7.730 7.748 -0.018 RESID 116 (K): N 116.144 116.144 117.087 -0.943 RESID 116 (K): HA 3.700 3.700 3.997 -0.297 RESID 116 (K): C 177.652 177.652 177.771 -0.119 RESID 116 (K): CA 58.394 58.394 58.532 -0.138 RESID 116 (K): CB 32.527 32.527 32.181 0.346 RESID 116 (K): H 7.714 7.714 7.287 0.427 RESID 117 (S): N 111.789 111.789 114.356 -2.567 RESID 117 (S): HA 4.179 4.179 4.230 -0.051 RESID 117 (S): C 174.483 174.483 175.695 -1.212 RESID 117 (S): CA 60.912 60.912 60.340 0.572 RESID 117 (S): CB 64.232 64.232 64.256 -0.024 RESID 117 (S): H 6.957 6.957 7.599 -0.642 RESID 118 (L): N 122.293 122.293 116.093 6.200 RESID 118 (L): HA 3.922 3.922 4.004 -0.082 RESID 118 (L): C 175.730 175.730 176.054 -0.324 RESID 118 (L): CA 52.214 52.214 53.876 -1.662 RESID 118 (L): CB 37.448 37.448 40.772 -3.324 RESID 118 (L): H 6.997 6.997 7.907 -0.910 RESID 119 (V): N 121.059 121.059 121.062 -0.003 RESID 119 (V): HA 3.627 3.627 3.693 -0.066 RESID 119 (V): C 178.697 178.697 177.344 1.353 RESID 119 (V): CA 64.919 64.919 64.472 0.447 RESID 119 (V): CB 31.382 31.382 31.919 -0.537 RESID 119 (V): H 7.347 7.347 7.145 0.202 RESID 120 (G): N 117.377 117.377 116.541 0.836 RESID 120 (G): C 174.517 174.517 173.439 1.078 RESID 120 (G): CA 44.888 44.888 44.540 0.348 RESID 120 (G): H 9.077 9.077 8.647 0.430 RESID 121 (V): N 122.254 122.254 120.915 1.339 RESID 121 (V): HA 3.762 3.762 3.850 -0.088 RESID 121 (V): C 175.966 175.966 175.458 0.508 RESID 121 (V): CA 64.117 64.117 63.306 0.811 RESID 121 (V): CB 31.611 31.611 32.572 -0.961 RESID 121 (V): H 7.316 7.316 7.429 -0.113 RESID 122 (Q): N 123.484 123.484 125.841 -2.357 RESID 122 (Q): HA 4.253 4.253 4.409 -0.156 RESID 122 (Q): C 174.854 174.854 175.575 -0.721 RESID 122 (Q): CA 56.105 56.105 55.838 0.267 RESID 122 (Q): CB 31.039 31.039 29.701 1.338 RESID 122 (Q): H 8.678 8.678 8.564 0.114 RESID 123 (K): N 117.871 117.871 119.252 -1.381 RESID 123 (K): HA 4.310 4.310 4.510 -0.200 RESID 123 (K): C 173.000 173.000 174.093 -1.093 RESID 123 (K): CA 53.358 53.358 56.088 -2.730 RESID 123 (K): CB 34.816 34.816 35.746 -0.930 RESID 123 (K): H 6.726 6.726 7.761 -1.035 RESID 124 (Y): N 123.352 123.352 123.377 -0.025 RESID 124 (Y): HA 5.899 5.899 5.964 -0.065 RESID 124 (Y): C 175.663 175.663 174.501 1.162 RESID 124 (Y): CA 54.846 54.846 55.461 -0.615 RESID 124 (Y): CB 40.424 40.424 39.481 0.943 RESID 124 (Y): H 8.441 8.441 8.053 0.388 RESID 125 (I): N 122.835 122.835 125.472 -2.637 RESID 125 (I): HA 4.402 4.402 4.613 -0.211 RESID 125 (I): C 174.348 174.348 174.295 0.053 RESID 125 (I): CA 59.882 59.882 59.868 0.014 RESID 125 (I): CB 42.256 42.256 42.011 0.245 RESID 125 (I): H 9.123 9.123 9.278 -0.155 RESID 126 (Q): N 126.869 126.869 129.110 -2.241 RESID 126 (Q): HA 4.877 4.877 4.626 0.251 RESID 126 (Q): C 174.146 174.146 174.404 -0.258 RESID 126 (Q): CA 55.075 55.075 56.438 -1.363 RESID 126 (Q): CB 29.551 29.551 29.673 -0.122 RESID 126 (Q): H 8.916 8.916 8.839 0.077 RESID 127 (A): N 127.414 127.414 129.723 -2.309 RESID 127 (A): HA 4.963 4.963 4.818 0.145 RESID 127 (A): C 176.539 176.539 176.709 -0.170 RESID 127 (A): CA 50.954 50.954 50.448 0.506 RESID 127 (A): CB 21.882 21.882 20.372 1.510 RESID 127 (A): H 8.829 8.829 9.131 -0.302 RESID 128 (T): N 112.753 112.753 114.470 -1.717 RESID 128 (T): HA 3.994 3.994 4.519 -0.525 RESID 128 (T): C 172.933 172.933 174.088 -1.155 RESID 128 (T): CA 60.912 60.912 62.927 -2.015 RESID 128 (T): CB 70.527 70.527 69.507 1.020 RESID 128 (T): H 9.350 9.350 8.440 0.910 RESID 129 (D): N 118.551 118.551 119.945 -1.394 RESID 129 (D): HA 4.578 4.578 4.666 -0.088 RESID 129 (D): C 176.573 176.573 177.919 -1.346 RESID 129 (D): CA 53.015 53.015 53.006 0.009 RESID 129 (D): CB 43.744 43.744 42.355 1.389 RESID 129 (D): H 7.602 7.602 7.798 -0.196 RESID 130 (L): N 122.387 122.387 121.516 0.871 RESID 130 (L): HA 3.977 3.977 3.976 0.001 RESID 130 (L): C 179.202 179.202 178.721 0.481 RESID 130 (L): CA 58.051 58.051 56.932 1.119 RESID 130 (L): CB 41.569 41.569 41.864 -0.295 RESID 130 (L): H 8.910 8.910 8.609 0.301 RESID 131 (S): N 116.410 116.410 114.647 1.763 RESID 131 (S): HA 3.856 3.856 4.183 -0.327 RESID 131 (S): C 177.180 177.180 175.401 1.779 RESID 131 (S): CA 62.515 62.515 60.929 1.586 RESID 131 (S): CB 68.352 68.352 62.950 5.402 RESID 131 (S): H 8.645 8.645 8.492 0.153 RESID 132 (E): N 120.840 120.840 117.424 3.416 RESID 132 (E): HA 4.070 4.070 4.280 -0.210 RESID 132 (E): C 175.427 175.427 174.630 0.797 RESID 132 (E): CA 57.021 57.021 55.590 1.431 RESID 132 (E): CB 31.039 31.039 29.982 1.057 RESID 132 (E): H 7.749 7.749 7.761 -0.012 RESID 133 (A): N 117.182 117.182 121.248 -4.066 RESID 133 (A): HA 4.351 4.351 4.382 -0.031 RESID 133 (A): C 175.730 175.730 175.192 0.538 RESID 133 (A): CA 50.382 50.382 51.081 -0.699 RESID 133 (A): CB 20.279 20.279 19.123 1.156 RESID 133 (A): H 7.347 7.347 7.353 -0.006 RESID 134 (S): N 115.197 115.197 116.814 -1.617 RESID 134 (S): HA 4.185 4.185 4.563 -0.378 RESID 134 (S): C 173.067 173.067 175.100 -2.033 RESID 134 (S): CA 58.509 58.509 56.768 1.741 RESID 134 (S): CB 64.690 64.690 67.015 -2.325 RESID 134 (S): H 7.061 7.061 7.966 -0.905 RESID 135 (R): N 122.190 122.190 122.610 -0.420 RESID 135 (R): HA 4.185 4.185 3.906 0.279 RESID 135 (R): C 177.888 177.888 178.137 -0.249 RESID 135 (R): CA 60.111 60.111 58.958 1.153 RESID 135 (R): CB 29.551 29.551 29.710 -0.159 RESID 135 (R): H 8.961 8.961 8.844 0.117 RESID 136 (E): N 115.480 115.480 119.018 -3.538 RESID 136 (E): HA 3.795 3.795 4.116 -0.321 RESID 136 (E): C 178.865 178.865 178.253 0.612 RESID 136 (E): CA 59.997 59.997 57.984 2.013 RESID 136 (E): CB 28.749 28.749 29.548 -0.799 RESID 136 (E): H 8.588 8.588 8.633 -0.045 RESID 137 (A): N 123.947 123.947 120.881 3.066 RESID 137 (A): HA 3.922 3.922 4.522 -0.600 RESID 137 (A): C 181.191 181.191 179.521 1.670 RESID 137 (A): CA 54.846 54.846 54.205 0.641 RESID 137 (A): CB 18.334 18.334 18.407 -0.073 RESID 137 (A): H 7.578 7.578 7.955 -0.377 RESID 138 (V): N 119.326 119.326 117.890 1.436 RESID 138 (V): HA 3.905 3.905 3.616 0.289 RESID 138 (V): C 177.584 177.584 177.593 -0.009 RESID 138 (V): CA 66.635 66.635 66.283 0.352 RESID 138 (V): CB 31.039 31.039 31.406 -0.367 RESID 138 (V): H 8.108 8.108 7.676 0.432 RESID 139 (E): N 119.418 119.418 118.461 0.957 RESID 139 (E): HA 4.071 4.071 3.951 0.120 RESID 139 (E): C 178.157 178.157 178.072 0.085 RESID 139 (E): CA 60.569 60.569 58.996 1.573 RESID 139 (E): CB 29.093 29.093 29.193 -0.100 RESID 139 (E): H 8.248 8.248 7.786 0.462 RESID 140 (E): N 116.410 116.410 118.790 -2.380 RESID 140 (E): HA 3.731 3.731 4.081 -0.350 RESID 140 (E): C 179.202 179.202 178.568 0.634 RESID 140 (E): CA 59.424 59.424 58.719 0.705 RESID 140 (E): CB 29.093 29.093 29.013 0.080 RESID 140 (E): H 7.305 7.305 8.093 -0.788 RESID 141 (K): N 118.210 118.210 118.967 -0.757 RESID 141 (K): HA 3.930 3.930 4.089 -0.159 RESID 141 (K): C 179.607 179.607 179.016 0.591 RESID 141 (K): CA 58.394 58.394 58.680 -0.286 RESID 141 (K): CB 32.183 32.183 32.450 -0.267 RESID 141 (K): H 7.292 7.292 7.426 -0.134 RESID 142 (L): N 119.472 119.472 116.525 2.947 RESID 142 (L): HA 3.680 3.680 3.982 -0.302 RESID 142 (L): C 178.663 178.663 178.525 0.138 RESID 142 (L): CA 57.364 57.364 57.241 0.123 RESID 142 (L): CB 40.424 40.424 40.386 0.038 RESID 142 (L): H 8.112 8.112 7.254 0.858 RESID 143 (R): N 117.384 117.384 119.863 -2.479 RESID 143 (R): HA 3.960 3.960 4.479 -0.519 RESID 143 (R): C 177.989 177.989 178.100 -0.111 RESID 143 (R): CA 58.051 58.051 58.024 0.027 RESID 143 (R): CB 30.695 30.695 29.663 1.032 RESID 143 (R): H 7.832 7.832 8.658 -0.826 RESID 144 (A): N 121.192 121.192 120.438 0.754 RESID 144 (A): HA 4.081 4.081 4.218 -0.137 RESID 144 (A): C 178.697 178.697 177.814 0.883 RESID 144 (A): CA 53.930 53.930 53.462 0.468 RESID 144 (A): CB 18.791 18.791 18.259 0.532 RESID 144 (A): H 7.284 7.284 7.671 -0.387 RESID 145 (T): N 109.503 109.503 112.447 -2.944 RESID 145 (T): HA 4.270 4.270 4.481 -0.211 RESID 145 (T): C 174.787 174.787 173.607 1.180 RESID 145 (T): CA 61.828 61.828 62.415 -0.587 RESID 145 (T): CB 68.925 68.925 69.768 -0.843 RESID 145 (T): H 7.690 7.690 7.410 0.280 RESID 146 (D): N 122.786 122.786 124.165 -1.379 RESID 146 (D): HA 4.544 4.544 4.566 -0.022 RESID 146 (D): C 176.000 176.000 175.510 0.490 RESID 146 (D): CA 54.732 54.732 54.811 -0.079 RESID 146 (D): CB 41.111 41.111 41.337 -0.226 RESID 146 (D): H 7.873 7.873 7.700 0.173 RESID 147 (R): N 120.926 120.926 126.276 -5.350 RESID 147 (R): HA 4.270 4.270 4.149 0.121 RESID 147 (R): C 175.427 175.427 175.492 -0.065 RESID 147 (R): CA 56.105 56.105 56.880 -0.775 RESID 147 (R): CB 30.695 30.695 30.493 0.202 RESID 147 (R): H 8.048 8.048 8.424 -0.376 N HA C CA CB H RESID 3 (S): -1.381 0.149 -0.498 -1.454 0.826 -0.090 RESID 4 (G): -2.282 ----- 0.842 0.211 ----- -0.391 RESID 5 (V): -2.035 -0.171 0.889 1.059 -1.731 -0.135 RESID 6 (T): -6.795 -0.121 0.244 -1.846 1.212 -0.647 RESID 7 (V): -3.566 -0.195 0.859 0.736 1.016 0.136 RESID 8 (S): 2.584 -0.183 0.366 0.184 -0.464 0.564 RESID 9 (D): 0.428 -0.092 0.587 1.392 -0.445 0.080 RESID 10 (V): -1.644 0.506 1.939 -1.136 -0.015 0.121 RESID 11 (C): 3.464 -0.307 -0.531 0.225 -0.174 -0.065 RESID 12 (K): -3.124 -0.116 0.588 -0.337 -0.341 -0.747 RESID 13 (T): 0.045 -0.151 0.754 -0.673 -0.837 -0.004 RESID 14 (T): -1.314 -0.028 0.714 0.716 -6.419 0.700 RESID 15 (Y): -2.203 0.053 -0.193 -0.967 -0.014 -0.730 RESID 16 (E): 2.002 -0.383 -0.363 -0.078 -0.491 -0.152 RESID 17 (E): -1.794 0.000 0.215 -0.456 -0.028 0.325 RESID 18 (I): -1.016 -0.356 0.437 2.511 0.421 -0.274 RESID 19 (K): 4.420 -0.440 -0.526 1.017 0.992 0.747 RESID 20 (K): -3.582 -0.125 -0.120 -0.009 -0.788 1.137 RESID 21 (D): -4.179 -0.029 -0.313 0.709 0.831 -1.640 RESID 22 (K): 2.154 -0.117 0.155 -0.276 -1.247 -0.786 RESID 23 (K): -3.227 -0.415 -2.412 1.008 1.766 -0.081 RESID 24 (H): -8.206 -0.618 -0.304 -4.616 4.822 -1.935 RESID 25 (R): -1.911 -0.015 -2.059 -3.887 -1.048 0.395 RESID 26 (Y): -4.309 -0.277 -1.138 -0.254 1.257 -0.404 RESID 27 (V): -4.871 0.632 -0.686 -1.288 2.495 -0.030 RESID 28 (I): -2.529 0.125 0.585 -1.404 -0.022 0.083 RESID 29 (F): -1.259 0.814 -1.525 -1.195 1.873 0.419 RESID 30 (Y): -2.228 0.379 2.843 -2.323 -1.349 0.786 RESID 31 (I): -6.022 -0.361 -0.506 0.972 -1.116 0.241 RESID 32 (R): 1.470 -0.144 0.463 -2.178 0.704 0.148 RESID 33 (D): 2.883 0.001 -2.003 -0.033 -0.462 0.220 RESID 34 (E): -3.076 0.631 -0.345 0.507 -0.599 0.527 RESID 35 (K): 2.690 -0.011 0.870 0.772 1.380 -0.135 RESID 36 (Q): 1.499 0.017 0.077 0.611 0.337 -0.620 RESID 37 (I): 8.447 0.089 -1.581 0.680 -0.791 0.343 RESID 38 (D): 4.432 0.017 0.974 -0.730 0.589 1.037 RESID 39 (V): 1.302 -0.480 -0.235 1.417 0.649 0.139 RESID 40 (E): 1.620 -0.287 -0.397 1.722 1.312 0.746 RESID 41 (T): -4.895 -0.151 -0.449 -1.145 0.606 -0.725 RESID 42 (V): -1.836 -0.082 0.321 0.531 0.173 -0.229 RESID 43 (A): -2.681 -0.219 2.604 -0.635 -1.438 -0.613 RESID 44 (D): 1.722 -0.256 -1.269 1.344 -0.938 0.101 RESID 45 (R): 1.637 -0.733 -0.311 -0.757 0.965 -0.229 RESID 46 (N): -4.636 -0.018 -0.080 -0.596 -1.133 0.099 RESID 47 (A): 0.902 -0.456 0.193 1.797 0.405 0.137 RESID 48 (E): -3.384 0.580 1.176 -0.874 2.085 -0.109 RESID 49 (Y): 4.955 -0.548 -0.664 2.039 0.180 0.512 RESID 50 (D): -4.365 -0.165 0.816 -0.003 -1.142 0.014 RESID 51 (Q): 1.569 -0.186 -1.356 -0.028 -0.269 -0.267 RESID 52 (F): 3.907 -1.165 -1.547 0.050 -0.006 -0.785 RESID 53 (L): -4.337 -0.817 1.367 -0.446 0.480 0.396 RESID 54 (E): -0.961 -0.417 1.137 0.222 -0.363 -0.343 RESID 55 (D): -0.199 -0.055 0.919 -0.298 -0.709 -0.072 RESID 56 (I): 2.881 -0.299 -3.073 0.815 -1.296 0.710 RESID 57 (Q): -4.497 0.105 1.891 -1.735 3.075 -1.202 RESID 58 (K): 4.025 -0.390 -0.569 1.444 -0.270 -1.157 RESID 59 (C): -2.142 -0.239 -0.312 -1.189 -2.231 0.073 RESID 60 (G): 2.701 ----- ----- -2.123 ----- 0.062 RESID 61 (P): ----- -0.169 -1.322 -0.355 -0.733 ----- RESID 62 (G): -1.109 ----- 0.810 0.671 ----- 0.029 RESID 63 (E): 0.339 -0.365 -0.941 0.664 -0.969 -0.745 RESID 64 (C): -6.321 -0.940 -0.309 -0.391 1.148 -1.853 RESID 65 (R): -2.391 -0.099 1.195 -0.751 7.103 -0.104 RESID 66 (Y): -4.327 0.480 -0.286 -1.200 0.725 -0.986 RESID 67 (G): -2.465 ----- -2.209 0.906 ----- 0.415 RESID 68 (L): -0.996 -0.068 -0.668 -0.457 3.131 0.332 RESID 69 (F): -1.892 -0.991 -0.899 0.963 1.024 -1.720 RESID 70 (D): -3.306 -0.387 -1.973 0.274 -1.890 -1.860 RESID 71 (F): 6.667 -0.448 0.590 3.205 1.096 0.903 RESID 72 (E): 3.163 0.387 0.164 -0.408 2.909 -0.723 RESID 73 (Y): -6.657 -0.310 -1.412 -1.001 -2.459 -0.224 RESID 74 (M): -5.434 -0.135 1.534 -1.058 0.087 0.145 RESID 75 (H): -1.987 -0.062 0.069 0.276 0.455 0.478 RESID 76 (Q): 0.366 -0.250 0.599 -0.019 -0.339 -0.208 RESID 77 (C): 1.198 -0.309 0.308 -0.088 -2.848 0.394 RESID 78 (Q): 4.221 0.130 0.925 -0.025 1.070 -0.835 RESID 79 (G): 5.879 ----- 0.099 0.050 ----- -0.034 RESID 80 (T): -6.132 -0.069 0.415 -0.373 0.465 0.077 RESID 81 (S): -5.030 -0.660 -0.999 0.468 0.926 -0.646 RESID 82 (E): -0.888 0.117 -0.280 -0.911 1.387 -0.510 RESID 83 (S): 3.416 0.071 0.694 -0.706 1.993 0.345 RESID 84 (S): -3.493 0.336 -0.860 -1.053 1.354 -0.122 RESID 85 (K): -5.977 -0.328 0.362 0.995 -0.195 -0.075 RESID 86 (K): -1.257 -0.215 -0.573 -0.138 -0.836 0.523 RESID 87 (Q): -4.885 0.551 0.148 -0.507 2.471 -0.660 RESID 88 (K): -1.524 0.278 -0.276 0.788 2.165 0.686 RESID 89 (L): -0.312 -0.043 0.536 -0.219 1.596 -0.099 RESID 90 (F): -3.574 0.172 -2.474 -1.504 -0.098 -0.836 RESID 91 (L): -3.392 -0.354 -0.791 -0.354 1.102 -1.127 RESID 92 (M): 1.556 0.289 0.972 -0.594 3.696 0.947 RESID 93 (S): 1.310 -0.378 -1.961 -0.953 -0.614 0.025 RESID 94 (W): -1.592 -0.259 -1.295 -0.385 1.002 0.054 RESID 95 (C): -1.934 -0.399 ----- -2.191 ----- -1.770 RESID 96 (P): ----- -0.760 1.098 -1.483 -0.458 ----- RESID 97 (D): -4.472 -0.360 -0.274 0.925 0.254 -0.731 RESID 98 (T): -8.703 -0.470 0.848 -0.454 0.339 -1.042 RESID 99 (A): 2.293 -0.446 0.592 1.045 -1.292 0.261 RESID 100 (K): -1.751 -0.135 0.627 -0.317 0.033 -0.266 RESID 101 (V): -2.183 -0.355 0.217 1.379 -0.350 -0.053 RESID 102 (K): -2.016 -0.162 0.550 0.831 0.938 0.157 RESID 103 (K): -1.184 0.066 -1.154 -1.006 -0.317 -0.989 RESID 104 (K): 1.884 -0.389 1.542 2.406 0.116 0.282 RESID 105 (M): -3.730 -0.232 1.145 0.558 -0.334 0.500 RESID 106 (L): 7.293 -0.174 1.085 0.421 1.835 -0.150 RESID 107 (Y): -2.108 -0.611 4.125 0.574 -0.989 1.056 RESID 108 (S): 4.333 0.110 2.014 0.932 0.860 0.787 RESID 109 (S): 1.091 -0.146 0.393 0.577 -0.088 0.789 RESID 110 (S): -2.318 0.205 -2.630 -0.360 -0.100 -0.292 RESID 111 (F): -2.611 0.020 0.915 -4.294 -0.732 -0.542 RESID 112 (D): -1.619 -0.472 0.036 1.681 -0.297 0.002 RESID 113 (A): -1.192 -0.203 0.928 -0.077 -1.500 -0.293 RESID 114 (L): 3.829 -0.369 0.392 0.463 0.394 -0.640 RESID 115 (K): -2.041 -0.434 2.108 0.009 0.326 -0.018 RESID 116 (K): -0.943 -0.297 -0.119 -0.138 0.346 0.427 RESID 117 (S): -2.567 -0.051 -1.212 0.572 -0.024 -0.642 RESID 118 (L): 6.200 -0.082 -0.324 -1.662 -3.324 -0.910 RESID 119 (V): -0.003 -0.066 1.353 0.447 -0.537 0.202 RESID 120 (G): 0.836 ----- 1.078 0.348 ----- 0.430 RESID 121 (V): 1.339 -0.088 0.508 0.811 -0.961 -0.113 RESID 122 (Q): -2.357 -0.156 -0.721 0.267 1.338 0.114 RESID 123 (K): -1.381 -0.200 -1.093 -2.730 -0.930 -1.035 RESID 124 (Y): -0.025 -0.065 1.162 -0.615 0.943 0.388 RESID 125 (I): -2.637 -0.211 0.053 0.014 0.245 -0.155 RESID 126 (Q): -2.241 0.251 -0.258 -1.363 -0.122 0.077 RESID 127 (A): -2.309 0.145 -0.170 0.506 1.510 -0.302 RESID 128 (T): -1.717 -0.525 -1.155 -2.015 1.020 0.910 RESID 129 (D): -1.394 -0.088 -1.346 0.009 1.389 -0.196 RESID 130 (L): 0.871 0.001 0.481 1.119 -0.295 0.301 RESID 131 (S): 1.763 -0.327 1.779 1.586 5.402 0.153 RESID 132 (E): 3.416 -0.210 0.797 1.431 1.057 -0.012 RESID 133 (A): -4.066 -0.031 0.538 -0.699 1.156 -0.006 RESID 134 (S): -1.617 -0.378 -2.033 1.741 -2.325 -0.905 RESID 135 (R): -0.420 0.279 -0.249 1.153 -0.159 0.117 RESID 136 (E): -3.538 -0.321 0.612 2.013 -0.799 -0.045 RESID 137 (A): 3.066 -0.600 1.670 0.641 -0.073 -0.377 RESID 138 (V): 1.436 0.289 -0.009 0.352 -0.367 0.432 RESID 139 (E): 0.957 0.120 0.085 1.573 -0.100 0.462 RESID 140 (E): -2.380 -0.350 0.634 0.705 0.080 -0.788 RESID 141 (K): -0.757 -0.159 0.591 -0.286 -0.267 -0.134 RESID 142 (L): 2.947 -0.302 0.138 0.123 0.038 0.858 RESID 143 (R): -2.479 -0.519 -0.111 0.027 1.032 -0.826 RESID 144 (A): 0.754 -0.137 0.883 0.468 0.532 -0.387 RESID 145 (T): -2.944 -0.211 1.180 -0.587 -0.843 0.280 RESID 146 (D): -1.379 -0.022 0.490 -0.079 -0.226 0.173 RESID 147 (R): -5.350 0.121 -0.065 -0.775 0.202 -0.376 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 144 Average Difference: 0.860 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 152 Average Difference: 0.141 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 144 Average Difference: -0.078 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 146 Average Difference: 0.045 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 139 Average Difference: -0.215 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 144 Average Difference: 0.114 +/- 0.623 ppm