For BMRB entry 19872: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.740 -0.380 RESID 2 (S): C 173.800 173.800 174.245 -0.445 RESID 2 (S): CA 58.000 58.000 58.252 -0.252 RESID 2 (S): CB 63.100 63.100 64.161 -1.061 RESID 3 (F): N 122.000 122.000 119.732 2.268 RESID 3 (F): HA 4.610 4.610 4.208 0.402 RESID 3 (F): C 175.300 175.300 175.229 0.071 RESID 3 (F): CA 57.300 57.300 58.064 -0.764 RESID 3 (F): CB 39.300 39.300 38.621 0.679 RESID 4 (T): N 116.900 116.900 112.022 4.878 RESID 4 (T): HA 4.180 4.180 4.498 -0.318 RESID 4 (T): C 173.800 173.800 175.099 -1.299 RESID 4 (T): CA 61.000 61.000 61.562 -0.562 RESID 4 (T): CB 69.300 69.300 69.766 -0.466 RESID 36 (A): N 123.600 123.600 123.113 0.487 RESID 36 (A): HA 4.230 4.230 4.571 -0.341 RESID 36 (A): C 178.100 178.100 176.035 2.065 RESID 36 (A): CA 52.000 52.000 52.068 -0.068 RESID 36 (A): CB 18.700 18.700 19.801 -1.101 RESID 37 (G): N 108.200 108.200 105.093 3.107 RESID 37 (G): C 174.500 174.500 173.016 1.484 RESID 37 (G): CA 44.800 44.800 45.246 -0.446 RESID 38 (G): N 108.200 108.200 107.389 0.811 RESID 38 (G): C 174.500 174.500 174.056 0.444 RESID 38 (G): CA 44.700 44.700 45.475 -0.775 RESID 39 (G): N 108.600 108.600 107.307 1.293 RESID 39 (G): C 174.100 174.100 175.270 -1.170 RESID 39 (G): CA 44.800 44.800 44.638 0.162 RESID 40 (G): N 107.700 107.700 111.917 -4.217 RESID 40 (G): C 174.100 174.100 174.589 -0.489 RESID 40 (G): CA 44.700 44.700 45.382 -0.682 RESID 41 (S): N 115.700 115.700 115.014 0.686 RESID 41 (S): HA 4.220 4.220 4.388 -0.168 RESID 41 (S): C 174.800 174.800 175.223 -0.423 RESID 41 (S): CA 58.400 58.400 58.147 0.253 RESID 41 (S): CB 63.100 63.100 64.325 -1.224 RESID 42 (A): N 124.700 124.700 127.521 -2.821 RESID 42 (A): HA 3.950 3.950 4.157 -0.207 RESID 42 (A): C 178.800 178.800 179.290 -0.490 RESID 42 (A): CA 54.700 54.700 55.555 -0.855 RESID 42 (A): CB 17.700 17.700 18.438 -0.738 RESID 43 (E): N 116.700 116.700 117.144 -0.444 RESID 43 (E): HA 3.950 3.950 4.110 -0.160 RESID 43 (E): C 178.800 178.800 178.462 0.338 RESID 43 (E): CA 58.500 58.500 59.038 -0.538 RESID 43 (E): CB 28.600 28.600 28.698 -0.098 RESID 44 (Q): N 119.400 119.400 119.872 -0.472 RESID 44 (Q): HA 3.970 3.970 4.214 -0.244 RESID 44 (Q): C 178.200 178.200 178.156 0.044 RESID 44 (Q): CA 57.600 57.600 57.750 -0.150 RESID 44 (Q): CB 28.100 28.100 28.844 -0.744 RESID 45 (L): N 121.700 121.700 120.949 0.751 RESID 45 (L): HA 3.570 3.570 3.725 -0.155 RESID 45 (L): C 177.300 177.300 178.857 -1.557 RESID 45 (L): CA 56.500 56.500 58.053 -1.553 RESID 45 (L): CB 39.500 39.500 40.539 -1.039 RESID 46 (D): N 118.000 118.000 119.397 -1.397 RESID 46 (D): HA 4.030 4.030 4.357 -0.327 RESID 46 (D): C 176.800 176.800 177.971 -1.171 RESID 46 (D): CA 56.600 56.600 57.753 -1.153 RESID 46 (D): CB 41.600 41.600 40.913 0.686 RESID 47 (A): N 116.100 116.100 121.272 -5.172 RESID 47 (A): HA 3.890 3.890 4.210 -0.320 RESID 47 (A): C 180.300 180.300 179.101 1.199 RESID 47 (A): CA 54.000 54.000 54.481 -0.481 RESID 47 (A): CB 17.400 17.400 18.619 -1.219 RESID 48 (L): N 117.800 117.800 118.390 -0.590 RESID 48 (L): HA 3.840 3.840 3.961 -0.121 RESID 48 (L): C 180.100 180.100 179.260 0.840 RESID 48 (L): CA 57.400 57.400 57.671 -0.271 RESID 48 (L): CB 41.900 41.900 42.400 -0.500 RESID 49 (V): N 112.100 112.100 114.287 -2.187 RESID 49 (V): HA 3.880 3.880 3.842 0.038 RESID 49 (V): C 176.000 176.000 177.296 -1.296 RESID 49 (V): CA 64.200 64.200 65.279 -1.079 RESID 49 (V): CB 31.000 31.000 31.111 -0.111 RESID 50 (K): N 115.400 115.400 118.365 -2.965 RESID 50 (K): HA 4.160 4.160 4.420 -0.260 RESID 50 (K): C 177.900 177.900 176.704 1.196 RESID 50 (K): CA 56.200 56.200 55.326 0.874 RESID 50 (K): CB 32.400 32.400 31.141 1.259 RESID 51 (K): N 119.000 119.000 118.441 0.559 RESID 51 (K): HA 3.920 3.920 4.169 -0.249 RESID 51 (K): C 174.700 174.700 176.735 -2.035 RESID 51 (K): CA 58.000 58.000 58.188 -0.188 RESID 51 (K): CB 32.300 32.300 32.898 -0.598 RESID 52 (D): N 113.400 113.400 117.786 -4.386 RESID 52 (D): HA 4.990 4.990 4.886 0.104 RESID 52 (D): C 174.400 174.400 174.722 -0.322 RESID 52 (D): CA 51.800 51.800 52.623 -0.823 RESID 52 (D): CB 45.600 45.600 43.910 1.690 RESID 53 (K): N 119.500 119.500 118.458 1.042 RESID 53 (K): HA 4.010 4.010 4.404 -0.394 RESID 53 (K): C 176.100 176.100 176.044 0.056 RESID 53 (K): CA 59.800 59.800 57.214 2.586 RESID 53 (K): CB 32.600 32.600 32.702 -0.102 RESID 54 (V): N 117.700 117.700 118.763 -1.063 RESID 54 (V): HA 4.620 4.620 4.669 -0.049 RESID 54 (V): C 173.700 173.700 174.253 -0.553 RESID 54 (V): CA 60.900 60.900 61.756 -0.856 RESID 54 (V): CB 32.300 32.300 32.800 -0.500 RESID 55 (V): N 127.100 127.100 126.690 0.410 RESID 55 (V): HA 4.950 4.950 4.686 0.265 RESID 55 (V): C 174.400 174.400 175.310 -0.910 RESID 55 (V): CA 60.600 60.600 60.932 -0.332 RESID 55 (V): CB 35.200 35.200 31.702 3.498 RESID 56 (V): N 119.700 119.700 127.821 -8.121 RESID 56 (V): HA 5.440 5.440 5.025 0.415 RESID 56 (V): C 173.400 173.400 174.843 -1.443 RESID 56 (V): CA 58.000 58.000 60.916 -2.916 RESID 56 (V): CB 34.800 34.800 34.510 0.290 RESID 57 (F): N 122.400 122.400 123.736 -1.336 RESID 57 (F): HA 5.210 5.210 5.275 -0.065 RESID 57 (F): C 174.800 174.800 174.042 0.758 RESID 57 (F): CA 56.400 56.400 57.349 -0.949 RESID 57 (F): CB 40.700 40.700 41.653 -0.953 RESID 58 (L): N 120.500 120.500 119.874 0.626 RESID 58 (L): HA 4.700 4.700 5.124 -0.424 RESID 58 (L): C 175.500 175.500 176.079 -0.579 RESID 58 (L): CA 53.000 53.000 53.636 -0.636 RESID 58 (L): CB 45.100 45.100 45.863 -0.763 RESID 59 (K): N 117.800 117.800 121.086 -3.286 RESID 59 (K): HA 4.350 4.350 4.384 -0.034 RESID 59 (K): C 175.200 175.200 175.853 -0.653 RESID 59 (K): CA 56.100 56.100 56.371 -0.271 RESID 59 (K): CB 31.300 31.300 30.456 0.844 RESID 60 (G): N 114.800 114.800 110.293 4.507 RESID 60 (G): C 170.300 170.300 172.592 -2.292 RESID 60 (G): CA 43.900 43.900 45.588 -1.688 RESID 61 (T): N 107.800 107.800 111.557 -3.757 RESID 61 (T): HA 4.740 4.740 5.006 -0.266 RESID 61 (T): C 173.100 173.100 174.320 -1.220 RESID 61 (T): CA 57.400 57.400 58.942 -1.542 RESID 61 (T): CB 68.800 68.800 69.921 -1.121 RESID 62 (P): HA 3.970 3.970 4.458 -0.488 RESID 62 (P): C 177.200 177.200 176.942 0.258 RESID 62 (P): CA 64.900 64.900 64.771 0.129 RESID 62 (P): CB 31.100 31.100 32.088 -0.988 RESID 63 (E): N 111.900 111.900 114.442 -2.542 RESID 63 (E): HA 3.940 3.940 4.372 -0.432 RESID 63 (E): C 176.500 176.500 176.706 -0.206 RESID 63 (E): CA 58.100 58.100 56.525 1.575 RESID 63 (E): CB 29.200 29.200 29.282 -0.082 RESID 64 (Q): N 117.700 117.700 119.167 -1.467 RESID 64 (Q): HA 4.480 4.480 4.732 -0.252 RESID 64 (Q): C 171.500 171.500 173.470 -1.970 RESID 64 (Q): CA 52.400 52.400 52.655 -0.255 RESID 64 (Q): CB 29.100 29.100 31.557 -2.457 RESID 65 (P): HA 4.550 4.550 4.681 -0.131 RESID 65 (P): C 177.900 177.900 177.529 0.371 RESID 65 (P): CA 63.000 63.000 62.568 0.432 RESID 65 (P): CB 31.700 31.700 31.441 0.259 RESID 66 (Q): N 119.700 119.700 122.682 -2.982 RESID 66 (Q): HA 4.500 4.500 3.914 0.586 RESID 66 (Q): C 174.400 174.400 175.885 -1.485 RESID 66 (Q): CA 54.600 54.600 58.029 -3.429 RESID 66 (Q): CB 29.100 29.100 28.447 0.653 RESID 67 (C): N 116.700 116.700 115.572 1.128 RESID 67 (C): HA 4.700 4.700 4.491 0.209 RESID 67 (C): C 176.500 176.500 173.918 2.582 RESID 67 (C): CA 58.700 58.700 57.463 1.237 RESID 67 (C): CB 32.800 32.800 30.048 2.752 RESID 68 (G): C 176.500 176.500 173.631 2.869 RESID 68 (G): CA 45.900 45.900 45.801 0.099 RESID 69 (F): N 125.800 125.800 114.202 11.598 RESID 69 (F): HA 4.710 4.710 4.128 0.582 RESID 69 (F): C 178.300 178.300 175.497 2.803 RESID 69 (F): CA 59.900 59.900 58.087 1.813 RESID 69 (F): CB 37.900 37.900 36.563 1.337 RESID 70 (S): N 124.200 124.200 117.173 7.027 RESID 70 (S): HA 3.980 3.980 4.198 -0.218 RESID 70 (S): CA 63.800 63.800 61.246 2.554 RESID 70 (S): CB 62.000 62.000 63.633 -1.633 RESID 71 (N): N 118.500 118.500 120.744 -2.244 RESID 71 (N): HA 4.150 4.150 4.564 -0.414 RESID 71 (N): C 175.800 175.800 176.388 -0.588 RESID 71 (N): CA 56.400 56.400 55.371 1.029 RESID 71 (N): CB 38.800 38.800 38.068 0.732 RESID 72 (A): N 119.900 119.900 122.423 -2.523 RESID 72 (A): HA 3.980 3.980 4.104 -0.124 RESID 72 (A): C 179.700 179.700 179.423 0.277 RESID 72 (A): CA 54.800 54.800 54.760 0.040 RESID 72 (A): CB 17.700 17.700 18.175 -0.475 RESID 73 (V): N 115.700 115.700 114.233 1.467 RESID 73 (V): HA 3.340 3.340 3.653 -0.313 RESID 73 (V): C 176.300 176.300 177.151 -0.851 RESID 73 (V): CA 66.200 66.200 65.604 0.596 RESID 73 (V): CB 31.100 31.100 31.576 -0.476 RESID 74 (V): N 118.100 118.100 120.616 -2.516 RESID 74 (V): HA 3.330 3.330 3.661 -0.331 RESID 74 (V): C 178.800 178.800 178.410 0.390 RESID 74 (V): CA 66.100 66.100 65.465 0.635 RESID 74 (V): CB 31.100 31.100 31.001 0.099 RESID 75 (Q): N 119.000 119.000 119.937 -0.937 RESID 75 (Q): HA 3.910 3.910 3.983 -0.073 RESID 75 (Q): C 178.500 178.500 178.833 -0.333 RESID 75 (Q): CA 57.900 57.900 59.262 -1.362 RESID 75 (Q): CB 27.100 27.100 28.303 -1.203 RESID 76 (I): N 120.600 120.600 120.106 0.494 RESID 76 (I): HA 3.320 3.320 3.429 -0.109 RESID 76 (I): C 177.600 177.600 178.203 -0.603 RESID 76 (I): CA 64.700 64.700 64.880 -0.181 RESID 76 (I): CB 36.900 36.900 37.700 -0.800 RESID 77 (L): N 117.800 117.800 119.494 -1.694 RESID 77 (L): HA 3.730 3.730 3.981 -0.251 RESID 77 (L): C 178.400 178.400 179.202 -0.802 RESID 77 (L): CA 58.100 58.100 58.346 -0.246 RESID 77 (L): CB 39.400 39.400 41.644 -2.244 RESID 78 (R): N 118.800 118.800 119.469 -0.669 RESID 78 (R): HA 4.080 4.080 4.293 -0.213 RESID 78 (R): C 180.800 180.800 179.446 1.354 RESID 78 (R): CA 58.900 58.900 59.044 -0.144 RESID 78 (R): CB 29.300 29.300 29.787 -0.487 RESID 79 (L): N 123.200 123.200 122.114 1.086 RESID 79 (L): HA 3.890 3.890 4.026 -0.136 RESID 79 (L): C 178.200 178.200 178.765 -0.565 RESID 79 (L): CA 57.500 57.500 57.735 -0.235 RESID 79 (L): CB 41.500 41.500 41.778 -0.278 RESID 80 (H): N 112.200 112.200 114.756 -2.556 RESID 80 (H): HA 4.100 4.100 4.572 -0.472 RESID 80 (H): C 176.000 176.000 176.558 -0.558 RESID 80 (H): CA 58.000 58.000 57.587 0.413 RESID 80 (H): CB 31.700 31.700 29.953 1.747 RESID 81 (G): N 111.700 111.700 107.723 3.977 RESID 81 (G): C 174.000 174.000 173.972 0.028 RESID 81 (G): CA 45.600 45.600 45.529 0.070 RESID 82 (V): N 120.400 120.400 121.528 -1.128 RESID 82 (V): HA 3.810 3.810 4.349 -0.539 RESID 82 (V): C 174.800 174.800 174.676 0.124 RESID 82 (V): CA 62.200 62.200 61.541 0.659 RESID 82 (V): CB 29.700 29.700 32.158 -2.458 RESID 83 (R): N 126.600 126.600 124.858 1.742 RESID 83 (R): HA 4.360 4.360 4.520 -0.160 RESID 83 (R): C 176.000 176.000 175.549 0.451 RESID 83 (R): CA 55.600 55.600 55.946 -0.346 RESID 83 (R): CB 31.100 31.100 31.135 -0.035 RESID 84 (D): N 118.400 118.400 119.796 -1.396 RESID 84 (D): HA 4.550 4.550 4.565 -0.015 RESID 84 (D): C 174.200 174.200 175.571 -1.371 RESID 84 (D): CA 53.000 53.000 53.688 -0.688 RESID 84 (D): CB 40.000 40.000 40.914 -0.914 RESID 85 (Y): N 116.200 116.200 117.071 -0.871 RESID 85 (Y): HA 4.750 4.750 4.579 0.171 RESID 85 (Y): C 173.100 173.100 175.806 -2.706 RESID 85 (Y): CA 55.000 55.000 56.905 -1.905 RESID 85 (Y): CB 39.200 39.200 38.448 0.752 RESID 86 (A): N 125.000 125.000 123.553 1.447 RESID 86 (A): HA 4.220 4.220 4.568 -0.348 RESID 86 (A): C 174.300 174.300 175.819 -1.519 RESID 86 (A): CA 50.800 50.800 50.814 -0.014 RESID 86 (A): CB 20.400 20.400 19.201 1.199 RESID 87 (A): N 124.400 124.400 129.967 -5.567 RESID 87 (A): HA 5.170 5.170 4.511 0.659 RESID 87 (A): C 175.400 175.400 176.118 -0.718 RESID 87 (A): CA 48.900 48.900 51.034 -2.134 RESID 87 (A): CB 21.400 21.400 19.056 2.344 RESID 88 (Y): N 121.100 121.100 124.838 -3.738 RESID 88 (Y): HA 4.490 4.490 4.231 0.259 RESID 88 (Y): C 174.100 174.100 174.838 -0.738 RESID 88 (Y): CA 56.900 56.900 57.833 -0.933 RESID 88 (Y): CB 40.200 40.200 38.434 1.766 RESID 89 (N): N 122.300 122.300 123.274 -0.974 RESID 89 (N): HA 5.190 5.190 5.133 0.057 RESID 89 (N): C 178.000 178.000 176.724 1.276 RESID 89 (N): CA 50.800 50.800 52.949 -2.149 RESID 89 (N): CB 38.000 38.000 38.748 -0.748 RESID 90 (V): N 117.900 117.900 120.820 -2.920 RESID 90 (V): HA 4.180 4.180 4.227 -0.047 RESID 90 (V): C 176.700 176.700 175.627 1.073 RESID 90 (V): CA 62.200 62.200 63.173 -0.973 RESID 90 (V): CB 30.500 30.500 31.572 -1.072 RESID 91 (L): N 118.900 118.900 119.336 -0.436 RESID 91 (L): HA 4.060 4.060 4.326 -0.266 RESID 91 (L): C 177.500 177.500 177.949 -0.449 RESID 91 (L): CA 56.000 56.000 55.830 0.170 RESID 91 (L): CB 40.400 40.400 41.795 -1.395 RESID 92 (D): N 115.500 115.500 119.164 -3.664 RESID 92 (D): HA 4.670 4.670 4.526 0.144 RESID 92 (D): C 175.500 175.500 176.066 -0.566 RESID 92 (D): CA 54.100 54.100 56.124 -2.025 RESID 92 (D): CB 41.000 41.000 41.659 -0.659 RESID 93 (D): N 115.000 115.000 117.796 -2.796 RESID 93 (D): HA 5.030 5.030 5.101 -0.071 RESID 93 (D): C 172.800 172.800 175.114 -2.314 RESID 93 (D): CA 50.500 50.500 51.872 -1.372 RESID 93 (D): CB 41.900 41.900 43.339 -1.439 RESID 94 (P): HA 4.270 4.270 4.323 -0.053 RESID 94 (P): C 179.300 179.300 177.994 1.306 RESID 94 (P): CA 64.100 64.100 65.192 -1.092 RESID 94 (P): CB 31.800 31.800 32.311 -0.511 RESID 95 (E): N 118.600 118.600 117.825 0.775 RESID 95 (E): HA 4.040 4.040 4.169 -0.129 RESID 95 (E): C 179.500 179.500 178.895 0.605 RESID 95 (E): CA 58.600 58.600 58.714 -0.114 RESID 95 (E): CB 28.600 28.600 28.174 0.426 RESID 96 (L): N 123.800 123.800 120.972 2.828 RESID 96 (L): HA 3.890 3.890 3.999 -0.109 RESID 96 (L): C 177.200 177.200 178.894 -1.694 RESID 96 (L): CA 57.100 57.100 57.606 -0.506 RESID 96 (L): CB 41.300 41.300 41.810 -0.510 RESID 97 (R): N 117.900 117.900 119.315 -1.415 RESID 97 (R): HA 3.540 3.540 3.903 -0.363 RESID 97 (R): C 176.400 176.400 178.510 -2.110 RESID 97 (R): CA 59.900 59.900 60.075 -0.175 RESID 97 (R): CB 30.400 30.400 30.066 0.334 RESID 98 (Q): N 114.400 114.400 117.475 -3.075 RESID 98 (Q): HA 3.820 3.820 4.145 -0.325 RESID 98 (Q): C 177.500 177.500 178.407 -0.907 RESID 98 (Q): CA 56.900 56.900 58.515 -1.615 RESID 98 (Q): CB 28.000 28.000 28.709 -0.709 RESID 99 (G): N 107.700 107.700 109.081 -1.381 RESID 99 (G): C 176.700 176.700 175.936 0.764 RESID 99 (G): CA 46.500 46.500 47.252 -0.752 RESID 100 (I): N 120.900 120.900 122.501 -1.601 RESID 100 (I): HA 3.980 3.980 3.760 0.220 RESID 100 (I): C 176.800 176.800 177.530 -0.730 RESID 100 (I): CA 60.500 60.500 61.376 -0.875 RESID 100 (I): CB 37.500 37.500 37.835 -0.335 RESID 101 (K): N 124.600 124.600 121.347 3.253 RESID 101 (K): HA 4.080 4.080 4.146 -0.066 RESID 101 (K): C 178.900 178.900 178.932 -0.032 RESID 101 (K): CA 58.700 58.700 60.334 -1.634 RESID 101 (K): CB 31.800 31.800 32.080 -0.279 RESID 102 (D): N 118.700 118.700 119.098 -0.398 RESID 102 (D): HA 4.250 4.250 4.449 -0.199 RESID 102 (D): C 177.700 177.700 178.989 -1.289 RESID 102 (D): CA 56.200 56.200 57.354 -1.154 RESID 102 (D): CB 39.700 39.700 41.142 -1.442 RESID 103 (Y): N 120.300 120.300 121.706 -1.406 RESID 103 (Y): HA 4.060 4.060 4.167 -0.107 RESID 103 (Y): C 176.600 176.600 177.052 -0.452 RESID 103 (Y): CA 60.500 60.500 61.012 -0.512 RESID 103 (Y): CB 39.900 39.900 38.661 1.239 RESID 104 (S): N 110.900 110.900 114.307 -3.407 RESID 104 (S): HA 3.900 3.900 4.308 -0.408 RESID 104 (S): C 174.600 174.600 174.330 0.270 RESID 104 (S): CA 57.700 57.700 59.667 -1.967 RESID 104 (S): CB 63.900 63.900 63.721 0.179 RESID 105 (N): N 117.900 117.900 117.069 0.831 RESID 105 (N): HA 4.200 4.200 4.424 -0.224 RESID 105 (N): C 173.200 173.200 174.055 -0.855 RESID 105 (N): CA 53.800 53.800 54.759 -0.959 RESID 105 (N): CB 37.200 37.200 38.107 -0.907 RESID 106 (W): N 120.600 120.600 118.419 2.181 RESID 106 (W): HA 5.080 5.080 5.087 -0.007 RESID 106 (W): C 175.400 175.400 174.600 0.800 RESID 106 (W): CA 53.500 53.500 55.158 -1.659 RESID 106 (W): CB 31.000 31.000 32.013 -1.013 RESID 107 (P): HA 4.170 4.170 4.445 -0.275 RESID 107 (P): C 175.900 175.900 175.874 0.026 RESID 107 (P): CA 63.700 63.700 64.588 -0.888 RESID 107 (P): CB 31.600 31.600 32.441 -0.841 RESID 108 (T): N 110.500 110.500 112.181 -1.681 RESID 108 (T): HA 4.300 4.300 4.504 -0.204 RESID 108 (T): C 171.400 171.400 172.465 -1.065 RESID 108 (T): CA 60.400 60.400 61.388 -0.987 RESID 108 (T): CB 70.400 70.400 69.940 0.460 RESID 109 (I): N 123.100 123.100 122.109 0.991 RESID 109 (I): HA 4.260 4.260 4.857 -0.597 RESID 109 (I): C 175.000 175.000 173.345 1.655 RESID 109 (I): CA 55.900 55.900 57.736 -1.836 RESID 109 (I): CB 40.100 40.100 39.468 0.632 RESID 110 (P): HA 5.340 5.340 5.460 -0.120 RESID 110 (P): C 175.600 175.600 175.890 -0.290 RESID 110 (P): CA 61.500 61.500 61.822 -0.322 RESID 110 (P): CB 37.500 37.500 32.923 4.577 RESID 111 (Q): N 114.700 114.700 120.703 -6.003 RESID 111 (Q): HA 4.930 4.930 5.443 -0.513 RESID 111 (Q): C 174.100 174.100 174.442 -0.342 RESID 111 (Q): CA 55.400 55.400 54.435 0.965 RESID 111 (Q): CB 33.900 33.900 33.986 -0.086 RESID 112 (V): N 121.000 121.000 119.319 1.681 RESID 112 (V): HA 4.780 4.780 5.272 -0.492 RESID 112 (V): C 172.300 172.300 173.510 -1.210 RESID 112 (V): CA 61.200 61.200 60.000 1.200 RESID 112 (V): CB 33.500 33.500 35.361 -1.861 RESID 113 (Y): N 128.400 128.400 125.711 2.689 RESID 113 (Y): HA 4.970 4.970 5.293 -0.323 RESID 113 (Y): C 173.800 173.800 174.591 -0.791 RESID 113 (Y): CA 56.700 56.700 56.648 0.052 RESID 113 (Y): CB 41.000 41.000 40.722 0.278 RESID 114 (L): N 117.900 117.900 123.961 -6.061 RESID 114 (L): HA 5.330 5.330 5.192 0.138 RESID 114 (L): C 178.300 178.300 177.513 0.787 RESID 114 (L): CA 52.100 52.100 53.665 -1.565 RESID 114 (L): CB 43.300 43.300 43.436 -0.136 RESID 115 (N): N 125.000 125.000 123.744 1.256 RESID 115 (N): HA 4.500 4.500 4.448 0.052 RESID 115 (N): C 175.500 175.500 175.607 -0.107 RESID 115 (N): CA 52.700 52.700 54.218 -1.518 RESID 115 (N): CB 38.700 38.700 37.977 0.723 RESID 116 (G): N 105.000 105.000 102.664 2.336 RESID 116 (G): C 172.900 172.900 173.292 -0.392 RESID 116 (G): CA 45.100 45.100 45.642 -0.542 RESID 117 (E): N 118.900 118.900 120.022 -1.122 RESID 117 (E): HA 4.750 4.750 4.828 -0.078 RESID 117 (E): C 174.700 174.700 174.948 -0.248 RESID 117 (E): CA 54.000 54.000 54.324 -0.324 RESID 117 (E): CB 31.600 31.600 32.670 -1.070 RESID 118 (F): N 124.400 124.400 124.952 -0.552 RESID 118 (F): HA 3.190 3.190 4.260 -1.070 RESID 118 (F): C 175.500 175.500 174.674 0.826 RESID 118 (F): CA 57.500 57.500 58.555 -1.055 RESID 118 (F): CB 38.100 38.100 39.531 -1.431 RESID 119 (V): N 126.900 126.900 126.068 0.832 RESID 119 (V): HA 3.710 3.710 3.992 -0.282 RESID 119 (V): C 174.200 174.200 174.384 -0.184 RESID 119 (V): CA 61.900 61.900 61.937 -0.037 RESID 119 (V): CB 32.400 32.400 34.594 -2.194 RESID 120 (G): N 101.400 101.400 105.684 -4.284 RESID 120 (G): CA 44.100 44.100 44.833 -0.733 RESID 121 (G): N 106.300 106.300 106.291 0.009 RESID 121 (G): C 173.100 173.100 174.902 -1.802 RESID 121 (G): CA 43.200 43.200 43.571 -0.371 RESID 122 (C): N 119.400 119.400 118.849 0.551 RESID 122 (C): HA 3.660 3.660 4.106 -0.446 RESID 122 (C): C 174.800 174.800 175.986 -1.186 RESID 122 (C): CA 61.800 61.800 62.213 -0.413 RESID 122 (C): CB 26.600 26.600 27.670 -1.070 RESID 123 (D): N 117.700 117.700 119.717 -2.017 RESID 123 (D): HA 4.240 4.240 4.280 -0.041 RESID 123 (D): C 179.100 179.100 177.945 1.155 RESID 123 (D): CA 57.700 57.700 57.414 0.286 RESID 123 (D): CB 39.200 39.200 40.322 -1.122 RESID 124 (I): N 120.700 120.700 120.053 0.647 RESID 124 (I): HA 3.720 3.720 3.811 -0.091 RESID 124 (I): C 177.200 177.200 178.101 -0.901 RESID 124 (I): CA 63.100 63.100 62.245 0.855 RESID 124 (I): CB 37.000 37.000 37.216 -0.216 RESID 125 (L): N 122.000 122.000 121.726 0.274 RESID 125 (L): HA 3.830 3.830 3.968 -0.138 RESID 125 (L): C 178.800 178.800 178.445 0.355 RESID 125 (L): CA 57.400 57.400 58.431 -1.031 RESID 125 (L): CB 40.800 40.800 41.655 -0.855 RESID 126 (L): N 118.200 118.200 116.519 1.681 RESID 126 (L): HA 3.960 3.960 4.098 -0.138 RESID 126 (L): C 179.100 179.100 178.663 0.437 RESID 126 (L): CA 57.800 57.800 57.217 0.583 RESID 126 (L): CB 40.800 40.800 40.843 -0.043 RESID 127 (Q): N 119.900 119.900 118.101 1.799 RESID 127 (Q): HA 3.970 3.970 4.140 -0.170 RESID 127 (Q): C 178.200 178.200 178.478 -0.278 RESID 127 (Q): CA 59.000 59.000 58.131 0.869 RESID 127 (Q): CB 27.900 27.900 28.670 -0.770 RESID 128 (M): N 117.500 117.500 118.312 -0.812 RESID 128 (M): HA 4.360 4.360 4.155 0.205 RESID 128 (M): C 179.600 179.600 178.608 0.992 RESID 128 (M): CA 57.800 57.800 58.819 -1.019 RESID 128 (M): CB 33.500 33.500 32.551 0.949 RESID 129 (H): N 122.300 122.300 120.098 2.202 RESID 129 (H): HA 4.350 4.350 4.346 0.004 RESID 129 (H): C 177.000 177.000 177.568 -0.568 RESID 129 (H): CA 59.200 59.200 60.204 -1.004 RESID 129 (H): CB 31.100 31.100 29.805 1.295 RESID 130 (Q): N 116.700 116.700 116.610 0.090 RESID 130 (Q): HA 3.760 3.760 4.038 -0.278 RESID 130 (Q): C 177.600 177.600 177.436 0.164 RESID 130 (Q): CA 57.800 57.800 57.294 0.506 RESID 130 (Q): CB 28.300 28.300 28.971 -0.671 RESID 131 (N): N 114.200 114.200 117.862 -3.662 RESID 131 (N): HA 4.620 4.620 4.630 -0.010 RESID 131 (N): C 176.600 176.600 176.205 0.395 RESID 131 (N): CA 52.300 52.300 53.524 -1.224 RESID 131 (N): CB 38.000 38.000 39.484 -1.484 RESID 132 (G): N 106.600 106.600 106.334 0.266 RESID 132 (G): C 175.300 175.300 174.777 0.523 RESID 132 (G): CA 45.200 45.200 45.063 0.137 RESID 133 (D): N 122.900 122.900 121.486 1.414 RESID 133 (D): HA 4.370 4.370 4.686 -0.316 RESID 133 (D): C 178.700 178.700 177.745 0.955 RESID 133 (D): CA 56.700 56.700 55.811 0.889 RESID 133 (D): CB 40.000 40.000 40.781 -0.781 RESID 134 (L): N 118.900 118.900 118.997 -0.097 RESID 134 (L): HA 3.780 3.780 4.086 -0.306 RESID 134 (L): C 177.300 177.300 177.731 -0.431 RESID 134 (L): CA 57.300 57.300 56.988 0.312 RESID 134 (L): CB 40.000 40.000 41.666 -1.666 RESID 135 (V): N 116.600 116.600 118.575 -1.975 RESID 135 (V): HA 3.400 3.400 3.689 -0.289 RESID 135 (V): C 178.300 178.300 178.130 0.170 RESID 135 (V): CA 66.800 66.800 65.643 1.157 RESID 135 (V): CB 31.200 31.200 30.905 0.295 RESID 136 (E): N 118.600 118.600 119.693 -1.093 RESID 136 (E): HA 4.020 4.020 4.016 0.004 RESID 136 (E): C 178.800 178.800 179.051 -0.251 RESID 136 (E): CA 58.000 58.000 59.221 -1.221 RESID 136 (E): CB 28.500 28.500 28.857 -0.357 RESID 137 (E): N 119.500 119.500 120.270 -0.770 RESID 137 (E): HA 3.890 3.890 4.088 -0.198 RESID 137 (E): C 179.500 179.500 179.145 0.355 RESID 137 (E): CA 58.000 58.000 58.924 -0.924 RESID 137 (E): CB 28.600 28.600 29.386 -0.786 RESID 138 (L): N 117.400 117.400 119.137 -1.737 RESID 138 (L): HA 3.890 3.890 3.900 -0.010 RESID 138 (L): C 179.200 179.200 178.890 0.310 RESID 138 (L): CA 57.500 57.500 57.789 -0.289 RESID 138 (L): CB 39.300 39.300 41.786 -2.486 RESID 139 (K): N 121.100 121.100 119.247 1.853 RESID 139 (K): HA 3.850 3.850 4.209 -0.359 RESID 139 (K): C 180.900 180.900 179.691 1.209 RESID 139 (K): CA 59.600 59.600 59.248 0.352 RESID 139 (K): CB 31.800 31.800 32.117 -0.317 RESID 140 (K): N 119.800 119.800 119.605 0.195 RESID 140 (K): HA 3.940 3.940 4.042 -0.102 RESID 140 (K): C 177.600 177.600 177.737 -0.137 RESID 140 (K): CA 58.700 58.700 58.900 -0.200 RESID 140 (K): CB 31.900 31.900 32.135 -0.235 RESID 141 (L): N 116.600 116.600 117.241 -0.641 RESID 141 (L): HA 4.320 4.320 4.325 -0.005 RESID 141 (L): C 176.400 176.400 177.933 -1.533 RESID 141 (L): CA 53.600 53.600 55.035 -1.435 RESID 141 (L): CB 42.000 42.000 41.842 0.158 RESID 142 (G): N 107.200 107.200 107.336 -0.136 RESID 142 (G): C 173.900 173.900 174.541 -0.641 RESID 142 (G): CA 45.000 45.000 45.364 -0.363 RESID 143 (I): N 121.600 121.600 120.699 0.901 RESID 143 (I): HA 4.020 4.020 4.206 -0.186 RESID 143 (I): C 173.900 173.900 175.069 -1.169 RESID 143 (I): CA 60.000 60.000 61.083 -1.083 RESID 143 (I): CB 38.700 38.700 39.306 -0.606 RESID 144 (H): N 128.000 128.000 124.795 3.205 RESID 144 (H): HA 4.340 4.340 4.831 -0.491 RESID 144 (H): C 173.800 173.800 174.571 -0.771 RESID 144 (H): CA 54.300 54.300 54.741 -0.441 RESID 144 (H): CB 28.600 28.600 31.028 -2.428 RESID 145 (S): N 121.400 121.400 123.323 -1.923 RESID 145 (S): HA 4.470 4.470 4.574 -0.104 RESID 145 (S): CA 57.800 57.800 58.195 -0.395 RESID 145 (S): CB 62.200 62.200 63.729 -1.529 RESID 146 (A): N 130.100 130.100 131.430 -1.330 RESID 146 (A): HA 4.180 4.180 4.245 -0.065 RESID 146 (A): C 178.100 178.100 178.611 -0.511 RESID 146 (A): CA 52.900 52.900 53.735 -0.835 RESID 146 (A): CB 17.700 17.700 18.800 -1.100 RESID 147 (L): N 117.800 117.800 118.356 -0.556 RESID 147 (L): HA 4.060 4.060 4.144 -0.084 RESID 147 (L): C 177.700 177.700 178.836 -1.136 RESID 147 (L): CA 55.100 55.100 56.139 -1.039 RESID 147 (L): CB 40.400 40.400 41.452 -1.052 RESID 148 (L): N 120.100 120.100 120.343 -0.243 RESID 148 (L): HA 4.180 4.180 4.048 0.132 RESID 148 (L): C 176.500 176.500 178.038 -1.538 RESID 148 (L): CA 54.700 54.700 57.813 -3.113 RESID 148 (L): CB 42.000 42.000 41.021 0.979 RESID 149 (D): N 121.900 121.900 117.467 4.433 RESID 149 (D): HA 4.600 4.600 4.696 -0.096 RESID 149 (D): C 174.800 174.800 175.930 -1.130 RESID 149 (D): CA 53.900 53.900 53.897 0.003 RESID 149 (D): CB 40.600 40.600 41.392 -0.792 N HA C CA CB H RESID 3 (F): 2.268 0.402 0.071 -0.764 0.679 ----- RESID 4 (T): 4.878 -0.318 -1.299 -0.562 -0.466 ----- RESID 36 (A): 0.487 -0.341 2.065 -0.068 -1.101 ----- RESID 37 (G): 3.107 ----- 1.484 -0.446 ----- ----- RESID 38 (G): 0.811 ----- 0.444 -0.775 ----- ----- RESID 39 (G): 1.293 ----- -1.170 0.162 ----- ----- RESID 40 (G): -4.217 ----- -0.489 -0.682 ----- ----- RESID 41 (S): 0.686 -0.168 -0.423 0.253 -1.224 ----- RESID 42 (A): -2.821 -0.207 -0.490 -0.855 -0.738 ----- RESID 43 (E): -0.444 -0.160 0.338 -0.538 -0.098 ----- RESID 44 (Q): -0.472 -0.244 0.044 -0.150 -0.744 ----- RESID 45 (L): 0.751 -0.155 -1.557 -1.553 -1.039 ----- RESID 46 (D): -1.397 -0.327 -1.171 -1.153 0.686 ----- RESID 47 (A): -5.172 -0.320 1.199 -0.481 -1.219 ----- RESID 48 (L): -0.590 -0.121 0.840 -0.271 -0.500 ----- RESID 49 (V): -2.187 0.038 -1.296 -1.079 -0.111 ----- RESID 50 (K): -2.965 -0.260 1.196 0.874 1.259 ----- RESID 51 (K): 0.559 -0.249 -2.035 -0.188 -0.598 ----- RESID 52 (D): -4.386 0.104 -0.322 -0.823 1.690 ----- RESID 53 (K): 1.042 -0.394 0.056 2.586 -0.102 ----- RESID 54 (V): -1.063 -0.049 -0.553 -0.856 -0.500 ----- RESID 55 (V): 0.410 0.265 -0.910 -0.332 3.498 ----- RESID 56 (V): -8.121 0.415 -1.443 -2.916 0.290 ----- RESID 57 (F): -1.336 -0.065 0.758 -0.949 -0.953 ----- RESID 58 (L): 0.626 -0.424 -0.579 -0.636 -0.763 ----- RESID 59 (K): -3.286 -0.034 -0.653 -0.271 0.844 ----- RESID 60 (G): 4.507 ----- -2.292 -1.688 ----- ----- RESID 61 (T): -3.757 -0.266 -1.220 -1.542 -1.121 ----- RESID 62 (P): ----- -0.488 0.258 0.129 -0.988 ----- RESID 63 (E): -2.542 -0.432 -0.206 1.575 -0.082 ----- RESID 64 (Q): -1.467 -0.252 -1.970 -0.255 -2.457 ----- RESID 65 (P): ----- -0.131 0.371 0.432 0.259 ----- RESID 66 (Q): -2.982 0.586 -1.485 -3.429 0.653 ----- RESID 67 (C): 1.128 0.209 2.582 1.237 2.752 ----- RESID 68 (G): ----- ----- 2.869 0.099 ----- ----- RESID 69 (F): 11.598 0.582 2.803 1.813 1.337 ----- RESID 70 (S): 7.027 -0.218 ----- 2.554 -1.633 ----- RESID 71 (N): -2.244 -0.414 -0.588 1.029 0.732 ----- RESID 72 (A): -2.523 -0.124 0.277 0.040 -0.475 ----- RESID 73 (V): 1.467 -0.313 -0.851 0.596 -0.476 ----- RESID 74 (V): -2.516 -0.331 0.390 0.635 0.099 ----- RESID 75 (Q): -0.937 -0.073 -0.333 -1.362 -1.203 ----- RESID 76 (I): 0.494 -0.109 -0.603 -0.181 -0.800 ----- RESID 77 (L): -1.694 -0.251 -0.802 -0.246 -2.244 ----- RESID 78 (R): -0.669 -0.213 1.354 -0.144 -0.487 ----- RESID 79 (L): 1.086 -0.136 -0.565 -0.235 -0.278 ----- RESID 80 (H): -2.556 -0.472 -0.558 0.413 1.747 ----- RESID 81 (G): 3.977 ----- 0.028 0.070 ----- ----- RESID 82 (V): -1.128 -0.539 0.124 0.659 -2.458 ----- RESID 83 (R): 1.742 -0.160 0.451 -0.346 -0.035 ----- RESID 84 (D): -1.396 -0.015 -1.371 -0.688 -0.914 ----- RESID 85 (Y): -0.871 0.171 -2.706 -1.905 0.752 ----- RESID 86 (A): 1.447 -0.348 -1.519 -0.014 1.199 ----- RESID 87 (A): -5.567 0.659 -0.718 -2.134 2.344 ----- RESID 88 (Y): -3.738 0.259 -0.738 -0.933 1.766 ----- RESID 89 (N): -0.974 0.057 1.276 -2.149 -0.748 ----- RESID 90 (V): -2.920 -0.047 1.073 -0.973 -1.072 ----- RESID 91 (L): -0.436 -0.266 -0.449 0.170 -1.395 ----- RESID 92 (D): -3.664 0.144 -0.566 -2.025 -0.659 ----- RESID 93 (D): -2.796 -0.071 -2.314 -1.372 -1.439 ----- RESID 94 (P): ----- -0.053 1.306 -1.092 -0.511 ----- RESID 95 (E): 0.775 -0.129 0.605 -0.114 0.426 ----- RESID 96 (L): 2.828 -0.109 -1.694 -0.506 -0.510 ----- RESID 97 (R): -1.415 -0.363 -2.110 -0.175 0.334 ----- RESID 98 (Q): -3.075 -0.325 -0.907 -1.615 -0.709 ----- RESID 99 (G): -1.381 ----- 0.764 -0.752 ----- ----- RESID 100 (I): -1.601 0.220 -0.730 -0.875 -0.335 ----- RESID 101 (K): 3.253 -0.066 -0.032 -1.634 -0.279 ----- RESID 102 (D): -0.398 -0.199 -1.289 -1.154 -1.442 ----- RESID 103 (Y): -1.406 -0.107 -0.452 -0.512 1.239 ----- RESID 104 (S): -3.407 -0.408 0.270 -1.967 0.179 ----- RESID 105 (N): 0.831 -0.224 -0.855 -0.959 -0.907 ----- RESID 106 (W): 2.181 -0.007 0.800 -1.659 -1.013 ----- RESID 107 (P): ----- -0.275 0.026 -0.888 -0.841 ----- RESID 108 (T): -1.681 -0.204 -1.065 -0.987 0.460 ----- RESID 109 (I): 0.991 -0.597 1.655 -1.836 0.632 ----- RESID 110 (P): ----- -0.120 -0.290 -0.322 4.577 ----- RESID 111 (Q): -6.003 -0.513 -0.342 0.965 -0.086 ----- RESID 112 (V): 1.681 -0.492 -1.210 1.200 -1.861 ----- RESID 113 (Y): 2.689 -0.323 -0.791 0.052 0.278 ----- RESID 114 (L): -6.061 0.138 0.787 -1.565 -0.136 ----- RESID 115 (N): 1.256 0.052 -0.107 -1.518 0.723 ----- RESID 116 (G): 2.336 ----- -0.392 -0.542 ----- ----- RESID 117 (E): -1.122 -0.078 -0.248 -0.324 -1.070 ----- RESID 118 (F): -0.552 -1.070 0.826 -1.055 -1.431 ----- RESID 119 (V): 0.832 -0.282 -0.184 -0.037 -2.194 ----- RESID 120 (G): -4.284 ----- ----- -0.733 ----- ----- RESID 121 (G): 0.009 ----- -1.802 -0.371 ----- ----- RESID 122 (C): 0.551 -0.446 -1.186 -0.413 -1.070 ----- RESID 123 (D): -2.017 -0.041 1.155 0.286 -1.122 ----- RESID 124 (I): 0.647 -0.091 -0.901 0.855 -0.216 ----- RESID 125 (L): 0.274 -0.138 0.355 -1.031 -0.855 ----- RESID 126 (L): 1.681 -0.138 0.437 0.583 -0.043 ----- RESID 127 (Q): 1.799 -0.170 -0.278 0.869 -0.770 ----- RESID 128 (M): -0.812 0.205 0.992 -1.019 0.949 ----- RESID 129 (H): 2.202 0.004 -0.568 -1.004 1.295 ----- RESID 130 (Q): 0.090 -0.278 0.164 0.506 -0.671 ----- RESID 131 (N): -3.662 -0.010 0.395 -1.224 -1.484 ----- RESID 132 (G): 0.266 ----- 0.523 0.137 ----- ----- RESID 133 (D): 1.414 -0.316 0.955 0.889 -0.781 ----- RESID 134 (L): -0.097 -0.306 -0.431 0.312 -1.666 ----- RESID 135 (V): -1.975 -0.289 0.170 1.157 0.295 ----- RESID 136 (E): -1.093 0.004 -0.251 -1.221 -0.357 ----- RESID 137 (E): -0.770 -0.198 0.355 -0.924 -0.786 ----- RESID 138 (L): -1.737 -0.010 0.310 -0.289 -2.486 ----- RESID 139 (K): 1.853 -0.359 1.209 0.352 -0.317 ----- RESID 140 (K): 0.195 -0.102 -0.137 -0.200 -0.235 ----- RESID 141 (L): -0.641 -0.005 -1.533 -1.435 0.158 ----- RESID 142 (G): -0.136 ----- -0.641 -0.363 ----- ----- RESID 143 (I): 0.901 -0.186 -1.169 -1.083 -0.606 ----- RESID 144 (H): 3.205 -0.491 -0.771 -0.441 -2.428 ----- RESID 145 (S): -1.923 -0.104 ----- -0.395 -1.529 ----- RESID 146 (A): -1.330 -0.065 -0.511 -0.835 -1.100 ----- RESID 147 (L): -0.556 -0.084 -1.136 -1.039 -1.052 ----- RESID 148 (L): -0.243 0.132 -1.538 -3.113 0.979 ----- RESID 149 (D): 4.433 -0.096 -1.130 0.003 -0.792 ----- DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 110 Average Difference: 0.406 +/- 2.732 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 117 Average Difference: 0.148 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 114 Average Difference: 0.236 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 117 Average Difference: 0.461 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 104 Average Difference: 0.296 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.373 -0.013 RESID 2 (S): C 173.800 173.800 173.937 -0.137 RESID 2 (S): CA 58.000 58.000 59.238 -1.238 RESID 2 (S): CB 63.100 63.100 63.387 -0.287 RESID 3 (F): N 122.000 122.000 120.516 1.484 RESID 3 (F): HA 4.610 4.610 4.860 -0.250 RESID 3 (F): C 175.300 175.300 174.632 0.668 RESID 3 (F): CA 57.300 57.300 57.198 0.102 RESID 3 (F): CB 39.300 39.300 41.394 -2.094 RESID 4 (T): N 116.900 116.900 112.270 4.630 RESID 4 (T): HA 4.180 4.180 4.071 0.109 RESID 4 (T): C 173.800 173.800 174.355 -0.555 RESID 4 (T): CA 61.000 61.000 62.919 -1.919 RESID 4 (T): CB 69.300 69.300 69.152 0.148 RESID 36 (A): N 123.600 123.600 122.340 1.260 RESID 36 (A): HA 4.230 4.230 4.588 -0.358 RESID 36 (A): C 178.100 178.100 175.676 2.424 RESID 36 (A): CA 52.000 52.000 52.005 -0.005 RESID 36 (A): CB 18.700 18.700 20.616 -1.917 RESID 37 (G): N 108.200 108.200 106.108 2.092 RESID 37 (G): C 174.500 174.500 173.254 1.246 RESID 37 (G): CA 44.800 44.800 45.784 -0.984 RESID 38 (G): N 108.200 108.200 106.568 1.632 RESID 38 (G): C 174.500 174.500 174.397 0.103 RESID 38 (G): CA 44.700 44.700 45.759 -1.059 RESID 39 (G): N 108.600 108.600 106.975 1.625 RESID 39 (G): C 174.100 174.100 174.775 -0.675 RESID 39 (G): CA 44.800 44.800 45.042 -0.242 RESID 40 (G): N 107.700 107.700 107.758 -0.058 RESID 40 (G): C 174.100 174.100 173.251 0.849 RESID 40 (G): CA 44.700 44.700 44.700 0.000 RESID 41 (S): N 115.700 115.700 113.956 1.744 RESID 41 (S): HA 4.220 4.220 4.040 0.180 RESID 41 (S): C 174.800 174.800 175.100 -0.300 RESID 41 (S): CA 58.400 58.400 58.449 -0.049 RESID 41 (S): CB 63.100 63.100 63.370 -0.270 RESID 42 (A): N 124.700 124.700 124.829 -0.129 RESID 42 (A): HA 3.950 3.950 4.093 -0.143 RESID 42 (A): C 178.800 178.800 179.276 -0.476 RESID 42 (A): CA 54.700 54.700 55.013 -0.313 RESID 42 (A): CB 17.700 17.700 18.855 -1.155 RESID 43 (E): N 116.700 116.700 117.181 -0.481 RESID 43 (E): HA 3.950 3.950 3.995 -0.045 RESID 43 (E): C 178.800 178.800 178.024 0.776 RESID 43 (E): CA 58.500 58.500 58.355 0.145 RESID 43 (E): CB 28.600 28.600 28.674 -0.074 RESID 44 (Q): N 119.400 119.400 119.785 -0.385 RESID 44 (Q): HA 3.970 3.970 4.162 -0.192 RESID 44 (Q): C 178.200 178.200 177.991 0.209 RESID 44 (Q): CA 57.600 57.600 58.069 -0.469 RESID 44 (Q): CB 28.100 28.100 28.835 -0.735 RESID 45 (L): N 121.700 121.700 120.623 1.077 RESID 45 (L): HA 3.570 3.570 3.658 -0.088 RESID 45 (L): C 177.300 177.300 178.946 -1.646 RESID 45 (L): CA 56.500 56.500 57.803 -1.304 RESID 45 (L): CB 39.500 39.500 40.158 -0.658 RESID 46 (D): N 118.000 118.000 119.236 -1.236 RESID 46 (D): HA 4.030 4.030 4.512 -0.482 RESID 46 (D): C 176.800 176.800 178.248 -1.448 RESID 46 (D): CA 56.600 56.600 57.525 -0.925 RESID 46 (D): CB 41.600 41.600 40.442 1.158 RESID 47 (A): N 116.100 116.100 121.322 -5.222 RESID 47 (A): HA 3.890 3.890 4.157 -0.267 RESID 47 (A): C 180.300 180.300 178.580 1.720 RESID 47 (A): CA 54.000 54.000 54.219 -0.219 RESID 47 (A): CB 17.400 17.400 18.830 -1.430 RESID 48 (L): N 117.800 117.800 118.088 -0.288 RESID 48 (L): HA 3.840 3.840 3.999 -0.159 RESID 48 (L): C 180.100 180.100 179.111 0.989 RESID 48 (L): CA 57.400 57.400 57.451 -0.051 RESID 48 (L): CB 41.900 41.900 42.562 -0.662 RESID 49 (V): N 112.100 112.100 114.838 -2.738 RESID 49 (V): HA 3.880 3.880 3.828 0.052 RESID 49 (V): C 176.000 176.000 177.465 -1.465 RESID 49 (V): CA 64.200 64.200 65.175 -0.975 RESID 49 (V): CB 31.000 31.000 31.099 -0.099 RESID 50 (K): N 115.400 115.400 119.102 -3.702 RESID 50 (K): HA 4.160 4.160 4.405 -0.245 RESID 50 (K): C 177.900 177.900 177.165 0.735 RESID 50 (K): CA 56.200 56.200 55.662 0.538 RESID 50 (K): CB 32.400 32.400 31.703 0.697 RESID 51 (K): N 119.000 119.000 118.626 0.374 RESID 51 (K): HA 3.920 3.920 4.233 -0.313 RESID 51 (K): C 174.700 174.700 176.392 -1.692 RESID 51 (K): CA 58.000 58.000 57.993 0.007 RESID 51 (K): CB 32.300 32.300 32.965 -0.665 RESID 52 (D): N 113.400 113.400 116.235 -2.835 RESID 52 (D): HA 4.990 4.990 4.861 0.129 RESID 52 (D): C 174.400 174.400 175.101 -0.701 RESID 52 (D): CA 51.800 51.800 52.938 -1.138 RESID 52 (D): CB 45.600 45.600 43.730 1.870 RESID 53 (K): N 119.500 119.500 119.146 0.354 RESID 53 (K): HA 4.010 4.010 4.415 -0.405 RESID 53 (K): C 176.100 176.100 176.398 -0.298 RESID 53 (K): CA 59.800 59.800 56.809 2.991 RESID 53 (K): CB 32.600 32.600 32.554 0.046 RESID 54 (V): N 117.700 117.700 119.800 -2.100 RESID 54 (V): HA 4.620 4.620 4.723 -0.103 RESID 54 (V): C 173.700 173.700 174.250 -0.550 RESID 54 (V): CA 60.900 60.900 61.796 -0.896 RESID 54 (V): CB 32.300 32.300 32.707 -0.407 RESID 55 (V): N 127.100 127.100 127.400 -0.300 RESID 55 (V): HA 4.950 4.950 4.735 0.215 RESID 55 (V): C 174.400 174.400 175.337 -0.937 RESID 55 (V): CA 60.600 60.600 61.687 -1.087 RESID 55 (V): CB 35.200 35.200 32.433 2.767 RESID 56 (V): N 119.700 119.700 127.061 -7.361 RESID 56 (V): HA 5.440 5.440 5.074 0.366 RESID 56 (V): C 173.400 173.400 174.811 -1.411 RESID 56 (V): CA 58.000 58.000 60.919 -2.919 RESID 56 (V): CB 34.800 34.800 34.465 0.335 RESID 57 (F): N 122.400 122.400 123.970 -1.570 RESID 57 (F): HA 5.210 5.210 5.290 -0.080 RESID 57 (F): C 174.800 174.800 174.048 0.752 RESID 57 (F): CA 56.400 56.400 57.262 -0.862 RESID 57 (F): CB 40.700 40.700 41.557 -0.857 RESID 58 (L): N 120.500 120.500 120.755 -0.255 RESID 58 (L): HA 4.700 4.700 4.930 -0.230 RESID 58 (L): C 175.500 175.500 175.288 0.212 RESID 58 (L): CA 53.000 53.000 53.860 -0.860 RESID 58 (L): CB 45.100 45.100 45.096 0.004 RESID 59 (K): N 117.800 117.800 121.024 -3.224 RESID 59 (K): HA 4.350 4.350 4.418 -0.068 RESID 59 (K): C 175.200 175.200 175.967 -0.767 RESID 59 (K): CA 56.100 56.100 56.109 -0.009 RESID 59 (K): CB 31.300 31.300 30.364 0.936 RESID 60 (G): N 114.800 114.800 110.172 4.628 RESID 60 (G): C 170.300 170.300 172.575 -2.275 RESID 60 (G): CA 43.900 43.900 45.657 -1.757 RESID 61 (T): N 107.800 107.800 111.293 -3.493 RESID 61 (T): HA 4.740 4.740 4.999 -0.259 RESID 61 (T): C 173.100 173.100 173.214 -0.114 RESID 61 (T): CA 57.400 57.400 59.314 -1.914 RESID 61 (T): CB 68.800 68.800 70.564 -1.764 RESID 62 (P): HA 3.970 3.970 4.522 -0.552 RESID 62 (P): C 177.200 177.200 177.427 -0.227 RESID 62 (P): CA 64.900 64.900 64.921 -0.021 RESID 62 (P): CB 31.100 31.100 32.250 -1.150 RESID 63 (E): N 111.900 111.900 116.095 -4.195 RESID 63 (E): HA 3.940 3.940 4.293 -0.353 RESID 63 (E): C 176.500 176.500 177.132 -0.632 RESID 63 (E): CA 58.100 58.100 56.918 1.182 RESID 63 (E): CB 29.200 29.200 29.446 -0.246 RESID 64 (Q): N 117.700 117.700 119.577 -1.877 RESID 64 (Q): HA 4.480 4.480 4.771 -0.291 RESID 64 (Q): C 171.500 171.500 173.548 -2.048 RESID 64 (Q): CA 52.400 52.400 52.446 -0.046 RESID 64 (Q): CB 29.100 29.100 31.182 -2.082 RESID 65 (P): HA 4.550 4.550 4.657 -0.107 RESID 65 (P): C 177.900 177.900 177.584 0.316 RESID 65 (P): CA 63.000 63.000 62.640 0.360 RESID 65 (P): CB 31.700 31.700 31.830 -0.130 RESID 66 (Q): N 119.700 119.700 123.278 -3.578 RESID 66 (Q): HA 4.500 4.500 3.987 0.513 RESID 66 (Q): C 174.400 174.400 175.956 -1.556 RESID 66 (Q): CA 54.600 54.600 58.018 -3.418 RESID 66 (Q): CB 29.100 29.100 28.526 0.574 RESID 67 (C): N 116.700 116.700 115.814 0.886 RESID 67 (C): HA 4.700 4.700 4.609 0.091 RESID 67 (C): C 176.500 176.500 174.501 1.999 RESID 67 (C): CA 58.700 58.700 58.100 0.600 RESID 67 (C): CB 32.800 32.800 29.119 3.681 RESID 68 (G): C 176.500 176.500 175.411 1.089 RESID 68 (G): CA 45.900 45.900 45.501 0.399 RESID 69 (F): N 125.800 125.800 115.482 10.318 RESID 69 (F): HA 4.710 4.710 4.044 0.666 RESID 69 (F): C 178.300 178.300 176.755 1.545 RESID 69 (F): CA 59.900 59.900 60.026 -0.126 RESID 69 (F): CB 37.900 37.900 37.847 0.053 RESID 70 (S): N 124.200 124.200 115.488 8.712 RESID 70 (S): HA 3.980 3.980 4.238 -0.258 RESID 70 (S): CA 63.800 63.800 61.993 1.807 RESID 70 (S): CB 62.000 62.000 63.300 -1.300 RESID 71 (N): N 118.500 118.500 119.496 -0.996 RESID 71 (N): HA 4.150 4.150 4.600 -0.450 RESID 71 (N): C 175.800 175.800 176.756 -0.956 RESID 71 (N): CA 56.400 56.400 55.384 1.016 RESID 71 (N): CB 38.800 38.800 38.341 0.459 RESID 72 (A): N 119.900 119.900 122.791 -2.891 RESID 72 (A): HA 3.980 3.980 4.085 -0.105 RESID 72 (A): C 179.700 179.700 179.629 0.071 RESID 72 (A): CA 54.800 54.800 54.950 -0.150 RESID 72 (A): CB 17.700 17.700 18.068 -0.368 RESID 73 (V): N 115.700 115.700 114.674 1.026 RESID 73 (V): HA 3.340 3.340 3.707 -0.367 RESID 73 (V): C 176.300 176.300 177.474 -1.174 RESID 73 (V): CA 66.200 66.200 65.867 0.333 RESID 73 (V): CB 31.100 31.100 31.493 -0.393 RESID 74 (V): N 118.100 118.100 120.566 -2.466 RESID 74 (V): HA 3.330 3.330 3.628 -0.298 RESID 74 (V): C 178.800 178.800 178.194 0.606 RESID 74 (V): CA 66.100 66.100 65.908 0.192 RESID 74 (V): CB 31.100 31.100 30.867 0.233 RESID 75 (Q): N 119.000 119.000 119.907 -0.907 RESID 75 (Q): HA 3.910 3.910 4.031 -0.121 RESID 75 (Q): C 178.500 178.500 178.839 -0.339 RESID 75 (Q): CA 57.900 57.900 59.064 -1.164 RESID 75 (Q): CB 27.100 27.100 28.319 -1.219 RESID 76 (I): N 120.600 120.600 120.681 -0.081 RESID 76 (I): HA 3.320 3.320 3.404 -0.084 RESID 76 (I): C 177.600 177.600 178.300 -0.700 RESID 76 (I): CA 64.700 64.700 65.372 -0.672 RESID 76 (I): CB 36.900 36.900 37.579 -0.679 RESID 77 (L): N 117.800 117.800 119.413 -1.613 RESID 77 (L): HA 3.730 3.730 3.970 -0.240 RESID 77 (L): C 178.400 178.400 179.245 -0.845 RESID 77 (L): CA 58.100 58.100 58.343 -0.243 RESID 77 (L): CB 39.400 39.400 41.648 -2.248 RESID 78 (R): N 118.800 118.800 119.287 -0.487 RESID 78 (R): HA 4.080 4.080 4.353 -0.273 RESID 78 (R): C 180.800 180.800 179.462 1.338 RESID 78 (R): CA 58.900 58.900 58.987 -0.087 RESID 78 (R): CB 29.300 29.300 29.763 -0.463 RESID 79 (L): N 123.200 123.200 121.367 1.833 RESID 79 (L): HA 3.890 3.890 4.076 -0.186 RESID 79 (L): C 178.200 178.200 178.375 -0.175 RESID 79 (L): CA 57.500 57.500 57.702 -0.202 RESID 79 (L): CB 41.500 41.500 41.871 -0.371 RESID 80 (H): N 112.200 112.200 114.798 -2.598 RESID 80 (H): HA 4.100 4.100 4.602 -0.502 RESID 80 (H): C 176.000 176.000 176.548 -0.548 RESID 80 (H): CA 58.000 58.000 57.562 0.438 RESID 80 (H): CB 31.700 31.700 29.923 1.777 RESID 81 (G): N 111.700 111.700 107.839 3.861 RESID 81 (G): C 174.000 174.000 174.013 -0.013 RESID 81 (G): CA 45.600 45.600 45.561 0.039 RESID 82 (V): N 120.400 120.400 122.737 -2.337 RESID 82 (V): HA 3.810 3.810 4.259 -0.449 RESID 82 (V): C 174.800 174.800 175.258 -0.458 RESID 82 (V): CA 62.200 62.200 62.246 -0.046 RESID 82 (V): CB 29.700 29.700 32.293 -2.593 RESID 83 (R): N 126.600 126.600 124.066 2.534 RESID 83 (R): HA 4.360 4.360 4.309 0.051 RESID 83 (R): C 176.000 176.000 175.412 0.588 RESID 83 (R): CA 55.600 55.600 55.842 -0.242 RESID 83 (R): CB 31.100 31.100 31.044 0.056 RESID 84 (D): N 118.400 118.400 120.214 -1.814 RESID 84 (D): HA 4.550 4.550 4.492 0.058 RESID 84 (D): C 174.200 174.200 175.766 -1.566 RESID 84 (D): CA 53.000 53.000 52.931 0.069 RESID 84 (D): CB 40.000 40.000 40.894 -0.894 RESID 85 (Y): N 116.200 116.200 116.209 -0.009 RESID 85 (Y): HA 4.750 4.750 4.862 -0.112 RESID 85 (Y): C 173.100 173.100 175.734 -2.634 RESID 85 (Y): CA 55.000 55.000 56.228 -1.228 RESID 85 (Y): CB 39.200 39.200 38.878 0.322 RESID 86 (A): N 125.000 125.000 123.262 1.738 RESID 86 (A): HA 4.220 4.220 4.585 -0.365 RESID 86 (A): C 174.300 174.300 175.840 -1.540 RESID 86 (A): CA 50.800 50.800 50.770 0.030 RESID 86 (A): CB 20.400 20.400 19.697 0.703 RESID 87 (A): N 124.400 124.400 130.022 -5.622 RESID 87 (A): HA 5.170 5.170 4.533 0.637 RESID 87 (A): C 175.400 175.400 176.080 -0.680 RESID 87 (A): CA 48.900 48.900 50.910 -2.010 RESID 87 (A): CB 21.400 21.400 19.005 2.395 RESID 88 (Y): N 121.100 121.100 124.658 -3.558 RESID 88 (Y): HA 4.490 4.490 4.217 0.273 RESID 88 (Y): C 174.100 174.100 174.858 -0.758 RESID 88 (Y): CA 56.900 56.900 57.953 -1.053 RESID 88 (Y): CB 40.200 40.200 38.544 1.656 RESID 89 (N): N 122.300 122.300 123.884 -1.584 RESID 89 (N): HA 5.190 5.190 5.169 0.021 RESID 89 (N): C 178.000 178.000 176.684 1.316 RESID 89 (N): CA 50.800 50.800 52.935 -2.135 RESID 89 (N): CB 38.000 38.000 38.764 -0.764 RESID 90 (V): N 117.900 117.900 121.990 -4.090 RESID 90 (V): HA 4.180 4.180 4.263 -0.083 RESID 90 (V): C 176.700 176.700 175.421 1.279 RESID 90 (V): CA 62.200 62.200 62.959 -0.759 RESID 90 (V): CB 30.500 30.500 30.911 -0.411 RESID 91 (L): N 118.900 118.900 119.616 -0.716 RESID 91 (L): HA 4.060 4.060 4.405 -0.345 RESID 91 (L): C 177.500 177.500 178.006 -0.506 RESID 91 (L): CA 56.000 56.000 55.773 0.227 RESID 91 (L): CB 40.400 40.400 41.738 -1.338 RESID 92 (D): N 115.500 115.500 119.144 -3.644 RESID 92 (D): HA 4.670 4.670 4.538 0.132 RESID 92 (D): C 175.500 175.500 175.987 -0.487 RESID 92 (D): CA 54.100 54.100 56.063 -1.963 RESID 92 (D): CB 41.000 41.000 41.669 -0.669 RESID 93 (D): N 115.000 115.000 117.041 -2.041 RESID 93 (D): HA 5.030 5.030 5.079 -0.049 RESID 93 (D): C 172.800 172.800 174.976 -2.176 RESID 93 (D): CA 50.500 50.500 51.730 -1.230 RESID 93 (D): CB 41.900 41.900 43.105 -1.204 RESID 94 (P): HA 4.270 4.270 4.399 -0.129 RESID 94 (P): C 179.300 179.300 177.897 1.403 RESID 94 (P): CA 64.100 64.100 65.056 -0.956 RESID 94 (P): CB 31.800 31.800 32.388 -0.588 RESID 95 (E): N 118.600 118.600 118.278 0.322 RESID 95 (E): HA 4.040 4.040 4.143 -0.103 RESID 95 (E): C 179.500 179.500 179.128 0.372 RESID 95 (E): CA 58.600 58.600 59.330 -0.730 RESID 95 (E): CB 28.600 28.600 28.639 -0.039 RESID 96 (L): N 123.800 123.800 120.583 3.217 RESID 96 (L): HA 3.890 3.890 4.048 -0.158 RESID 96 (L): C 177.200 177.200 178.914 -1.714 RESID 96 (L): CA 57.100 57.100 57.381 -0.281 RESID 96 (L): CB 41.300 41.300 41.865 -0.565 RESID 97 (R): N 117.900 117.900 119.400 -1.500 RESID 97 (R): HA 3.540 3.540 3.852 -0.312 RESID 97 (R): C 176.400 176.400 178.618 -2.218 RESID 97 (R): CA 59.900 59.900 60.243 -0.343 RESID 97 (R): CB 30.400 30.400 30.174 0.226 RESID 98 (Q): N 114.400 114.400 118.219 -3.819 RESID 98 (Q): HA 3.820 3.820 4.130 -0.310 RESID 98 (Q): C 177.500 177.500 178.359 -0.859 RESID 98 (Q): CA 56.900 56.900 58.848 -1.948 RESID 98 (Q): CB 28.000 28.000 28.427 -0.427 RESID 99 (G): N 107.700 107.700 108.343 -0.643 RESID 99 (G): C 176.700 176.700 176.370 0.330 RESID 99 (G): CA 46.500 46.500 47.364 -0.864 RESID 100 (I): N 120.900 120.900 122.403 -1.503 RESID 100 (I): HA 3.980 3.980 3.972 0.008 RESID 100 (I): C 176.800 176.800 177.452 -0.652 RESID 100 (I): CA 60.500 60.500 60.830 -0.330 RESID 100 (I): CB 37.500 37.500 37.937 -0.437 RESID 101 (K): N 124.600 124.600 120.537 4.063 RESID 101 (K): HA 4.080 4.080 4.286 -0.206 RESID 101 (K): C 178.900 178.900 177.998 0.902 RESID 101 (K): CA 58.700 58.700 59.641 -0.940 RESID 101 (K): CB 31.800 31.800 32.225 -0.425 RESID 102 (D): N 118.700 118.700 118.080 0.620 RESID 102 (D): HA 4.250 4.250 4.546 -0.296 RESID 102 (D): C 177.700 177.700 178.746 -1.046 RESID 102 (D): CA 56.200 56.200 57.027 -0.827 RESID 102 (D): CB 39.700 39.700 41.436 -1.736 RESID 103 (Y): N 120.300 120.300 120.031 0.269 RESID 103 (Y): HA 4.060 4.060 4.206 -0.146 RESID 103 (Y): C 176.600 176.600 177.058 -0.458 RESID 103 (Y): CA 60.500 60.500 60.784 -0.284 RESID 103 (Y): CB 39.900 39.900 39.149 0.751 RESID 104 (S): N 110.900 110.900 113.953 -3.053 RESID 104 (S): HA 3.900 3.900 4.154 -0.254 RESID 104 (S): C 174.600 174.600 174.762 -0.162 RESID 104 (S): CA 57.700 57.700 59.043 -1.343 RESID 104 (S): CB 63.900 63.900 63.529 0.371 RESID 105 (N): N 117.900 117.900 117.763 0.137 RESID 105 (N): HA 4.200 4.200 4.464 -0.264 RESID 105 (N): C 173.200 173.200 173.769 -0.569 RESID 105 (N): CA 53.800 53.800 54.752 -0.952 RESID 105 (N): CB 37.200 37.200 38.098 -0.898 RESID 106 (W): N 120.600 120.600 118.100 2.500 RESID 106 (W): HA 5.080 5.080 5.020 0.060 RESID 106 (W): C 175.400 175.400 174.613 0.787 RESID 106 (W): CA 53.500 53.500 55.096 -1.597 RESID 106 (W): CB 31.000 31.000 31.056 -0.056 RESID 107 (P): HA 4.170 4.170 4.195 -0.025 RESID 107 (P): C 175.900 175.900 175.770 0.130 RESID 107 (P): CA 63.700 63.700 64.886 -1.186 RESID 107 (P): CB 31.600 31.600 32.083 -0.483 RESID 108 (T): N 110.500 110.500 110.521 -0.021 RESID 108 (T): HA 4.300 4.300 4.469 -0.169 RESID 108 (T): C 171.400 171.400 172.808 -1.408 RESID 108 (T): CA 60.400 60.400 61.847 -1.447 RESID 108 (T): CB 70.400 70.400 70.228 0.172 RESID 109 (I): N 123.100 123.100 125.877 -2.777 RESID 109 (I): HA 4.260 4.260 4.531 -0.271 RESID 109 (I): C 175.000 175.000 173.683 1.317 RESID 109 (I): CA 55.900 55.900 57.697 -1.797 RESID 109 (I): CB 40.100 40.100 41.179 -1.079 RESID 110 (P): HA 5.340 5.340 5.025 0.315 RESID 110 (P): C 175.600 175.600 175.542 0.058 RESID 110 (P): CA 61.500 61.500 62.511 -1.011 RESID 110 (P): CB 37.500 37.500 33.282 4.218 RESID 111 (Q): N 114.700 114.700 118.995 -4.295 RESID 111 (Q): HA 4.930 4.930 5.203 -0.273 RESID 111 (Q): C 174.100 174.100 173.402 0.698 RESID 111 (Q): CA 55.400 55.400 54.411 0.989 RESID 111 (Q): CB 33.900 33.900 32.936 0.964 RESID 112 (V): N 121.000 121.000 119.039 1.961 RESID 112 (V): HA 4.780 4.780 5.287 -0.506 RESID 112 (V): C 172.300 172.300 173.419 -1.119 RESID 112 (V): CA 61.200 61.200 59.955 1.245 RESID 112 (V): CB 33.500 33.500 35.461 -1.961 RESID 113 (Y): N 128.400 128.400 125.678 2.722 RESID 113 (Y): HA 4.970 4.970 5.343 -0.373 RESID 113 (Y): C 173.800 173.800 174.648 -0.848 RESID 113 (Y): CA 56.700 56.700 56.739 -0.039 RESID 113 (Y): CB 41.000 41.000 40.545 0.455 RESID 114 (L): N 117.900 117.900 124.132 -6.232 RESID 114 (L): HA 5.330 5.330 5.275 0.055 RESID 114 (L): C 178.300 178.300 177.524 0.776 RESID 114 (L): CA 52.100 52.100 53.663 -1.563 RESID 114 (L): CB 43.300 43.300 43.720 -0.420 RESID 115 (N): N 125.000 125.000 122.949 2.051 RESID 115 (N): HA 4.500 4.500 4.468 0.032 RESID 115 (N): C 175.500 175.500 175.859 -0.359 RESID 115 (N): CA 52.700 52.700 54.151 -1.451 RESID 115 (N): CB 38.700 38.700 38.262 0.438 RESID 116 (G): N 105.000 105.000 103.348 1.652 RESID 116 (G): C 172.900 172.900 173.860 -0.960 RESID 116 (G): CA 45.100 45.100 45.772 -0.672 RESID 117 (E): N 118.900 118.900 120.535 -1.635 RESID 117 (E): HA 4.750 4.750 4.817 -0.067 RESID 117 (E): C 174.700 174.700 175.176 -0.476 RESID 117 (E): CA 54.000 54.000 54.337 -0.337 RESID 117 (E): CB 31.600 31.600 32.538 -0.938 RESID 118 (F): N 124.400 124.400 124.549 -0.149 RESID 118 (F): HA 3.190 3.190 4.019 -0.829 RESID 118 (F): C 175.500 175.500 174.756 0.744 RESID 118 (F): CA 57.500 57.500 58.682 -1.182 RESID 118 (F): CB 38.100 38.100 39.258 -1.158 RESID 119 (V): N 126.900 126.900 124.878 2.022 RESID 119 (V): HA 3.710 3.710 3.976 -0.266 RESID 119 (V): C 174.200 174.200 174.455 -0.255 RESID 119 (V): CA 61.900 61.900 61.934 -0.034 RESID 119 (V): CB 32.400 32.400 34.862 -2.462 RESID 120 (G): N 101.400 101.400 105.996 -4.596 RESID 120 (G): CA 44.100 44.100 45.045 -0.945 RESID 121 (G): N 106.300 106.300 106.245 0.055 RESID 121 (G): C 173.100 173.100 175.057 -1.957 RESID 121 (G): CA 43.200 43.200 43.202 -0.002 RESID 122 (C): N 119.400 119.400 120.350 -0.950 RESID 122 (C): HA 3.660 3.660 4.061 -0.401 RESID 122 (C): C 174.800 174.800 176.079 -1.279 RESID 122 (C): CA 61.800 61.800 62.713 -0.913 RESID 122 (C): CB 26.600 26.600 26.942 -0.342 RESID 123 (D): N 117.700 117.700 119.370 -1.670 RESID 123 (D): HA 4.240 4.240 4.406 -0.166 RESID 123 (D): C 179.100 179.100 178.146 0.954 RESID 123 (D): CA 57.700 57.700 57.182 0.518 RESID 123 (D): CB 39.200 39.200 40.800 -1.600 RESID 124 (I): N 120.700 120.700 120.110 0.590 RESID 124 (I): HA 3.720 3.720 3.874 -0.154 RESID 124 (I): C 177.200 177.200 177.929 -0.729 RESID 124 (I): CA 63.100 63.100 62.674 0.426 RESID 124 (I): CB 37.000 37.000 37.301 -0.301 RESID 125 (L): N 122.000 122.000 122.055 -0.055 RESID 125 (L): HA 3.830 3.830 3.922 -0.092 RESID 125 (L): C 178.800 178.800 178.619 0.181 RESID 125 (L): CA 57.400 57.400 58.386 -0.986 RESID 125 (L): CB 40.800 40.800 41.594 -0.794 RESID 126 (L): N 118.200 118.200 118.944 -0.744 RESID 126 (L): HA 3.960 3.960 3.923 0.037 RESID 126 (L): C 179.100 179.100 178.793 0.307 RESID 126 (L): CA 57.800 57.800 58.396 -0.596 RESID 126 (L): CB 40.800 40.800 40.720 0.080 RESID 127 (Q): N 119.900 119.900 117.707 2.193 RESID 127 (Q): HA 3.970 3.970 3.952 0.018 RESID 127 (Q): C 178.200 178.200 178.969 -0.769 RESID 127 (Q): CA 59.000 59.000 58.561 0.439 RESID 127 (Q): CB 27.900 27.900 28.286 -0.386 RESID 128 (M): N 117.500 117.500 117.315 0.185 RESID 128 (M): HA 4.360 4.360 4.145 0.215 RESID 128 (M): C 179.600 179.600 178.692 0.908 RESID 128 (M): CA 57.800 57.800 58.683 -0.883 RESID 128 (M): CB 33.500 33.500 32.445 1.055 RESID 129 (H): N 122.300 122.300 121.014 1.286 RESID 129 (H): HA 4.350 4.350 4.359 -0.009 RESID 129 (H): C 177.000 177.000 177.646 -0.646 RESID 129 (H): CA 59.200 59.200 59.852 -0.652 RESID 129 (H): CB 31.100 31.100 29.864 1.236 RESID 130 (Q): N 116.700 116.700 116.732 -0.032 RESID 130 (Q): HA 3.760 3.760 4.062 -0.302 RESID 130 (Q): C 177.600 177.600 177.345 0.255 RESID 130 (Q): CA 57.800 57.800 57.013 0.787 RESID 130 (Q): CB 28.300 28.300 29.078 -0.778 RESID 131 (N): N 114.200 114.200 117.792 -3.592 RESID 131 (N): HA 4.620 4.620 4.698 -0.078 RESID 131 (N): C 176.600 176.600 175.972 0.628 RESID 131 (N): CA 52.300 52.300 53.120 -0.820 RESID 131 (N): CB 38.000 38.000 39.808 -1.808 RESID 132 (G): N 106.600 106.600 106.576 0.024 RESID 132 (G): C 175.300 175.300 175.214 0.086 RESID 132 (G): CA 45.200 45.200 45.047 0.153 RESID 133 (D): N 122.900 122.900 122.213 0.687 RESID 133 (D): HA 4.370 4.370 4.551 -0.181 RESID 133 (D): C 178.700 178.700 177.601 1.099 RESID 133 (D): CA 56.700 56.700 56.430 0.270 RESID 133 (D): CB 40.000 40.000 40.834 -0.834 RESID 134 (L): N 118.900 118.900 118.929 -0.029 RESID 134 (L): HA 3.780 3.780 3.996 -0.216 RESID 134 (L): C 177.300 177.300 178.083 -0.783 RESID 134 (L): CA 57.300 57.300 57.020 0.279 RESID 134 (L): CB 40.000 40.000 41.695 -1.695 RESID 135 (V): N 116.600 116.600 118.730 -2.130 RESID 135 (V): HA 3.400 3.400 3.585 -0.185 RESID 135 (V): C 178.300 178.300 177.781 0.519 RESID 135 (V): CA 66.800 66.800 66.400 0.400 RESID 135 (V): CB 31.200 31.200 31.453 -0.254 RESID 136 (E): N 118.600 118.600 119.318 -0.718 RESID 136 (E): HA 4.020 4.020 4.030 -0.010 RESID 136 (E): C 178.800 178.800 178.981 -0.181 RESID 136 (E): CA 58.000 58.000 59.199 -1.198 RESID 136 (E): CB 28.500 28.500 28.903 -0.403 RESID 137 (E): N 119.500 119.500 120.369 -0.869 RESID 137 (E): HA 3.890 3.890 4.098 -0.208 RESID 137 (E): C 179.500 179.500 179.086 0.414 RESID 137 (E): CA 58.000 58.000 58.568 -0.568 RESID 137 (E): CB 28.600 28.600 29.326 -0.726 RESID 138 (L): N 117.400 117.400 119.674 -2.274 RESID 138 (L): HA 3.890 3.890 3.871 0.019 RESID 138 (L): C 179.200 179.200 178.893 0.307 RESID 138 (L): CA 57.500 57.500 57.906 -0.406 RESID 138 (L): CB 39.300 39.300 41.743 -2.443 RESID 139 (K): N 121.100 121.100 119.030 2.070 RESID 139 (K): HA 3.850 3.850 4.081 -0.231 RESID 139 (K): C 180.900 180.900 179.623 1.277 RESID 139 (K): CA 59.600 59.600 59.465 0.135 RESID 139 (K): CB 31.800 31.800 32.089 -0.289 RESID 140 (K): N 119.800 119.800 119.759 0.041 RESID 140 (K): HA 3.940 3.940 4.149 -0.209 RESID 140 (K): C 177.600 177.600 177.463 0.137 RESID 140 (K): CA 58.700 58.700 58.705 -0.005 RESID 140 (K): CB 31.900 31.900 32.309 -0.409 RESID 141 (L): N 116.600 116.600 115.092 1.508 RESID 141 (L): HA 4.320 4.320 4.553 -0.233 RESID 141 (L): C 176.400 176.400 177.905 -1.505 RESID 141 (L): CA 53.600 53.600 54.272 -0.672 RESID 141 (L): CB 42.000 42.000 41.842 0.158 RESID 142 (G): N 107.200 107.200 108.120 -0.920 RESID 142 (G): C 173.900 173.900 174.759 -0.859 RESID 142 (G): CA 45.000 45.000 45.723 -0.723 RESID 143 (I): N 121.600 121.600 121.126 0.474 RESID 143 (I): HA 4.020 4.020 4.052 -0.032 RESID 143 (I): C 173.900 173.900 175.755 -1.855 RESID 143 (I): CA 60.000 60.000 61.370 -1.370 RESID 143 (I): CB 38.700 38.700 38.715 -0.015 RESID 144 (H): N 128.000 128.000 126.425 1.575 RESID 144 (H): HA 4.340 4.340 4.649 -0.309 RESID 144 (H): C 173.800 173.800 174.906 -1.106 RESID 144 (H): CA 54.300 54.300 55.903 -1.603 RESID 144 (H): CB 28.600 28.600 30.429 -1.829 RESID 145 (S): N 121.400 121.400 123.450 -2.050 RESID 145 (S): HA 4.470 4.470 4.603 -0.133 RESID 145 (S): CA 57.800 57.800 57.900 -0.100 RESID 145 (S): CB 62.200 62.200 63.797 -1.597 RESID 146 (A): N 130.100 130.100 131.354 -1.254 RESID 146 (A): HA 4.180 4.180 4.227 -0.047 RESID 146 (A): C 178.100 178.100 179.216 -1.116 RESID 146 (A): CA 52.900 52.900 54.441 -1.541 RESID 146 (A): CB 17.700 17.700 18.903 -1.203 RESID 147 (L): N 117.800 117.800 118.689 -0.889 RESID 147 (L): HA 4.060 4.060 4.071 -0.011 RESID 147 (L): C 177.700 177.700 179.010 -1.310 RESID 147 (L): CA 55.100 55.100 56.474 -1.374 RESID 147 (L): CB 40.400 40.400 41.135 -0.735 RESID 148 (L): N 120.100 120.100 119.715 0.385 RESID 148 (L): HA 4.180 4.180 4.036 0.144 RESID 148 (L): C 176.500 176.500 177.737 -1.237 RESID 148 (L): CA 54.700 54.700 57.352 -2.652 RESID 148 (L): CB 42.000 42.000 40.981 1.019 RESID 149 (D): N 121.900 121.900 117.248 4.652 RESID 149 (D): HA 4.600 4.600 4.859 -0.259 RESID 149 (D): C 174.800 174.800 175.389 -0.589 RESID 149 (D): CA 53.900 53.900 53.919 -0.019 RESID 149 (D): CB 40.600 40.600 42.278 -1.678 N HA C CA CB H RESID 3 (F): 1.484 -0.250 0.668 0.102 -2.094 ----- RESID 4 (T): 4.630 0.109 -0.555 -1.919 0.148 ----- RESID 36 (A): 1.260 -0.358 2.424 -0.005 -1.917 ----- RESID 37 (G): 2.092 ----- 1.246 -0.984 ----- ----- RESID 38 (G): 1.632 ----- 0.103 -1.059 ----- ----- RESID 39 (G): 1.625 ----- -0.675 -0.242 ----- ----- RESID 40 (G): -0.058 ----- 0.849 0.000 ----- ----- RESID 41 (S): 1.744 0.180 -0.300 -0.049 -0.270 ----- RESID 42 (A): -0.129 -0.143 -0.476 -0.313 -1.155 ----- RESID 43 (E): -0.481 -0.045 0.776 0.145 -0.074 ----- RESID 44 (Q): -0.385 -0.192 0.209 -0.469 -0.735 ----- RESID 45 (L): 1.077 -0.088 -1.646 -1.304 -0.658 ----- RESID 46 (D): -1.236 -0.482 -1.448 -0.925 1.158 ----- RESID 47 (A): -5.222 -0.267 1.720 -0.219 -1.430 ----- RESID 48 (L): -0.288 -0.159 0.989 -0.051 -0.662 ----- RESID 49 (V): -2.738 0.052 -1.465 -0.975 -0.099 ----- RESID 50 (K): -3.702 -0.245 0.735 0.538 0.697 ----- RESID 51 (K): 0.374 -0.313 -1.692 0.007 -0.665 ----- RESID 52 (D): -2.835 0.129 -0.701 -1.138 1.870 ----- RESID 53 (K): 0.354 -0.405 -0.298 2.991 0.046 ----- RESID 54 (V): -2.100 -0.103 -0.550 -0.896 -0.407 ----- RESID 55 (V): -0.300 0.215 -0.937 -1.087 2.767 ----- RESID 56 (V): -7.361 0.366 -1.411 -2.919 0.335 ----- RESID 57 (F): -1.570 -0.080 0.752 -0.862 -0.857 ----- RESID 58 (L): -0.255 -0.230 0.212 -0.860 0.004 ----- RESID 59 (K): -3.224 -0.068 -0.767 -0.009 0.936 ----- RESID 60 (G): 4.628 ----- -2.275 -1.757 ----- ----- RESID 61 (T): -3.493 -0.259 -0.114 -1.914 -1.764 ----- RESID 62 (P): ----- -0.552 -0.227 -0.021 -1.150 ----- RESID 63 (E): -4.195 -0.353 -0.632 1.182 -0.246 ----- RESID 64 (Q): -1.877 -0.291 -2.048 -0.046 -2.082 ----- RESID 65 (P): ----- -0.107 0.316 0.360 -0.130 ----- RESID 66 (Q): -3.578 0.513 -1.556 -3.418 0.574 ----- RESID 67 (C): 0.886 0.091 1.999 0.600 3.681 ----- RESID 68 (G): ----- ----- 1.089 0.399 ----- ----- RESID 69 (F): 10.318 0.666 1.545 -0.126 0.053 ----- RESID 70 (S): 8.712 -0.258 ----- 1.807 -1.300 ----- RESID 71 (N): -0.996 -0.450 -0.956 1.016 0.459 ----- RESID 72 (A): -2.891 -0.105 0.071 -0.150 -0.368 ----- RESID 73 (V): 1.026 -0.367 -1.174 0.333 -0.393 ----- RESID 74 (V): -2.466 -0.298 0.606 0.192 0.233 ----- RESID 75 (Q): -0.907 -0.121 -0.339 -1.164 -1.219 ----- RESID 76 (I): -0.081 -0.084 -0.700 -0.672 -0.679 ----- RESID 77 (L): -1.613 -0.240 -0.845 -0.243 -2.248 ----- RESID 78 (R): -0.487 -0.273 1.338 -0.087 -0.463 ----- RESID 79 (L): 1.833 -0.186 -0.175 -0.202 -0.371 ----- RESID 80 (H): -2.598 -0.502 -0.548 0.438 1.777 ----- RESID 81 (G): 3.861 ----- -0.013 0.039 ----- ----- RESID 82 (V): -2.337 -0.449 -0.458 -0.046 -2.593 ----- RESID 83 (R): 2.534 0.051 0.588 -0.242 0.056 ----- RESID 84 (D): -1.814 0.058 -1.566 0.069 -0.894 ----- RESID 85 (Y): -0.009 -0.112 -2.634 -1.228 0.322 ----- RESID 86 (A): 1.738 -0.365 -1.540 0.030 0.703 ----- RESID 87 (A): -5.622 0.637 -0.680 -2.010 2.395 ----- RESID 88 (Y): -3.558 0.273 -0.758 -1.053 1.656 ----- RESID 89 (N): -1.584 0.021 1.316 -2.135 -0.764 ----- RESID 90 (V): -4.090 -0.083 1.279 -0.759 -0.411 ----- RESID 91 (L): -0.716 -0.345 -0.506 0.227 -1.338 ----- RESID 92 (D): -3.644 0.132 -0.487 -1.963 -0.669 ----- RESID 93 (D): -2.041 -0.049 -2.176 -1.230 -1.204 ----- RESID 94 (P): ----- -0.129 1.403 -0.956 -0.588 ----- RESID 95 (E): 0.322 -0.103 0.372 -0.730 -0.039 ----- RESID 96 (L): 3.217 -0.158 -1.714 -0.281 -0.565 ----- RESID 97 (R): -1.500 -0.312 -2.218 -0.343 0.226 ----- RESID 98 (Q): -3.819 -0.310 -0.859 -1.948 -0.427 ----- RESID 99 (G): -0.643 ----- 0.330 -0.864 ----- ----- RESID 100 (I): -1.503 0.008 -0.652 -0.330 -0.437 ----- RESID 101 (K): 4.063 -0.206 0.902 -0.940 -0.425 ----- RESID 102 (D): 0.620 -0.296 -1.046 -0.827 -1.736 ----- RESID 103 (Y): 0.269 -0.146 -0.458 -0.284 0.751 ----- RESID 104 (S): -3.053 -0.254 -0.162 -1.343 0.371 ----- RESID 105 (N): 0.137 -0.264 -0.569 -0.952 -0.898 ----- RESID 106 (W): 2.500 0.060 0.787 -1.597 -0.056 ----- RESID 107 (P): ----- -0.025 0.130 -1.186 -0.483 ----- RESID 108 (T): -0.021 -0.169 -1.408 -1.447 0.172 ----- RESID 109 (I): -2.777 -0.271 1.317 -1.797 -1.079 ----- RESID 110 (P): ----- 0.315 0.058 -1.011 4.218 ----- RESID 111 (Q): -4.295 -0.273 0.698 0.989 0.964 ----- RESID 112 (V): 1.961 -0.506 -1.119 1.245 -1.961 ----- RESID 113 (Y): 2.722 -0.373 -0.848 -0.039 0.455 ----- RESID 114 (L): -6.232 0.055 0.776 -1.563 -0.420 ----- RESID 115 (N): 2.051 0.032 -0.359 -1.451 0.438 ----- RESID 116 (G): 1.652 ----- -0.960 -0.672 ----- ----- RESID 117 (E): -1.635 -0.067 -0.476 -0.337 -0.938 ----- RESID 118 (F): -0.149 -0.829 0.744 -1.182 -1.158 ----- RESID 119 (V): 2.022 -0.266 -0.255 -0.034 -2.462 ----- RESID 120 (G): -4.596 ----- ----- -0.945 ----- ----- RESID 121 (G): 0.055 ----- -1.957 -0.002 ----- ----- RESID 122 (C): -0.950 -0.401 -1.279 -0.913 -0.342 ----- RESID 123 (D): -1.670 -0.166 0.954 0.518 -1.600 ----- RESID 124 (I): 0.590 -0.154 -0.729 0.426 -0.301 ----- RESID 125 (L): -0.055 -0.092 0.181 -0.986 -0.794 ----- RESID 126 (L): -0.744 0.037 0.307 -0.596 0.080 ----- RESID 127 (Q): 2.193 0.018 -0.769 0.439 -0.386 ----- RESID 128 (M): 0.185 0.215 0.908 -0.883 1.055 ----- RESID 129 (H): 1.286 -0.009 -0.646 -0.652 1.236 ----- RESID 130 (Q): -0.032 -0.302 0.255 0.787 -0.778 ----- RESID 131 (N): -3.592 -0.078 0.628 -0.820 -1.808 ----- RESID 132 (G): 0.024 ----- 0.086 0.153 ----- ----- RESID 133 (D): 0.687 -0.181 1.099 0.270 -0.834 ----- RESID 134 (L): -0.029 -0.216 -0.783 0.279 -1.695 ----- RESID 135 (V): -2.130 -0.185 0.519 0.400 -0.254 ----- RESID 136 (E): -0.718 -0.010 -0.181 -1.198 -0.403 ----- RESID 137 (E): -0.869 -0.208 0.414 -0.568 -0.726 ----- RESID 138 (L): -2.274 0.019 0.307 -0.406 -2.443 ----- RESID 139 (K): 2.070 -0.231 1.277 0.135 -0.289 ----- RESID 140 (K): 0.041 -0.209 0.137 -0.005 -0.409 ----- RESID 141 (L): 1.508 -0.233 -1.505 -0.672 0.158 ----- RESID 142 (G): -0.920 ----- -0.859 -0.723 ----- ----- RESID 143 (I): 0.474 -0.032 -1.855 -1.370 -0.015 ----- RESID 144 (H): 1.575 -0.309 -1.106 -1.603 -1.829 ----- RESID 145 (S): -2.050 -0.133 ----- -0.100 -1.597 ----- RESID 146 (A): -1.254 -0.047 -1.116 -1.541 -1.203 ----- RESID 147 (L): -0.889 -0.011 -1.310 -1.374 -0.735 ----- RESID 148 (L): 0.385 0.144 -1.237 -2.652 1.019 ----- RESID 149 (D): 4.652 -0.259 -0.589 -0.019 -1.678 ----- DATA CS_STAT_INFO N RMS: 2.718 ppm Count: 110 Average Difference: 0.380 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 117 Average Difference: 0.138 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 114 Average Difference: 0.255 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 117 Average Difference: 0.530 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 104 Average Difference: 0.331 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.660 -0.300 RESID 2 (S): C 173.800 173.800 173.866 -0.066 RESID 2 (S): CA 58.000 58.000 57.730 0.270 RESID 2 (S): CB 63.100 63.100 64.080 -0.980 RESID 3 (F): N 122.000 122.000 123.282 -1.282 RESID 3 (F): HA 4.610 4.610 4.609 0.001 RESID 3 (F): C 175.300 175.300 175.029 0.271 RESID 3 (F): CA 57.300 57.300 57.860 -0.560 RESID 3 (F): CB 39.300 39.300 39.572 -0.272 RESID 4 (T): N 116.900 116.900 118.537 -1.637 RESID 4 (T): HA 4.180 4.180 4.364 -0.184 RESID 4 (T): C 173.800 173.800 173.479 0.321 RESID 4 (T): CA 61.000 61.000 59.924 1.076 RESID 4 (T): CB 69.300 69.300 70.748 -1.448 RESID 36 (A): N 123.600 123.600 122.713 0.887 RESID 36 (A): HA 4.230 4.230 4.528 -0.298 RESID 36 (A): C 178.100 178.100 178.281 -0.181 RESID 36 (A): CA 52.000 52.000 52.022 -0.021 RESID 36 (A): CB 18.700 18.700 19.911 -1.211 RESID 37 (G): N 108.200 108.200 108.354 -0.154 RESID 37 (G): C 174.500 174.500 174.568 -0.068 RESID 37 (G): CA 44.800 44.800 44.639 0.161 RESID 38 (G): N 108.200 108.200 107.390 0.810 RESID 38 (G): C 174.500 174.500 175.454 -0.954 RESID 38 (G): CA 44.700 44.700 44.835 -0.135 RESID 39 (G): N 108.600 108.600 112.116 -3.516 RESID 39 (G): C 174.100 174.100 174.271 -0.171 RESID 39 (G): CA 44.800 44.800 44.537 0.263 RESID 40 (G): N 107.700 107.700 108.842 -1.142 RESID 40 (G): C 174.100 174.100 173.796 0.304 RESID 40 (G): CA 44.700 44.700 44.326 0.374 RESID 41 (S): N 115.700 115.700 112.961 2.739 RESID 41 (S): HA 4.220 4.220 4.216 0.004 RESID 41 (S): C 174.800 174.800 175.326 -0.526 RESID 41 (S): CA 58.400 58.400 57.892 0.508 RESID 41 (S): CB 63.100 63.100 63.390 -0.290 RESID 42 (A): N 124.700 124.700 123.384 1.316 RESID 42 (A): HA 3.950 3.950 4.116 -0.166 RESID 42 (A): C 178.800 178.800 178.860 -0.060 RESID 42 (A): CA 54.700 54.700 55.173 -0.473 RESID 42 (A): CB 17.700 17.700 19.010 -1.310 RESID 43 (E): N 116.700 116.700 116.508 0.192 RESID 43 (E): HA 3.950 3.950 4.029 -0.079 RESID 43 (E): C 178.800 178.800 177.676 1.124 RESID 43 (E): CA 58.500 58.500 58.404 0.096 RESID 43 (E): CB 28.600 28.600 28.835 -0.235 RESID 44 (Q): N 119.400 119.400 118.713 0.687 RESID 44 (Q): HA 3.970 3.970 4.192 -0.222 RESID 44 (Q): C 178.200 178.200 177.649 0.551 RESID 44 (Q): CA 57.600 57.600 57.773 -0.173 RESID 44 (Q): CB 28.100 28.100 29.463 -1.363 RESID 45 (L): N 121.700 121.700 121.127 0.573 RESID 45 (L): HA 3.570 3.570 3.561 0.009 RESID 45 (L): C 177.300 177.300 178.732 -1.432 RESID 45 (L): CA 56.500 56.500 57.835 -1.335 RESID 45 (L): CB 39.500 39.500 40.066 -0.566 RESID 46 (D): N 118.000 118.000 118.519 -0.519 RESID 46 (D): HA 4.030 4.030 4.346 -0.316 RESID 46 (D): C 176.800 176.800 177.731 -0.931 RESID 46 (D): CA 56.600 56.600 57.227 -0.627 RESID 46 (D): CB 41.600 41.600 40.884 0.716 RESID 47 (A): N 116.100 116.100 121.831 -5.731 RESID 47 (A): HA 3.890 3.890 4.204 -0.314 RESID 47 (A): C 180.300 180.300 179.091 1.209 RESID 47 (A): CA 54.000 54.000 54.441 -0.441 RESID 47 (A): CB 17.400 17.400 18.500 -1.100 RESID 48 (L): N 117.800 117.800 118.474 -0.674 RESID 48 (L): HA 3.840 3.840 4.071 -0.231 RESID 48 (L): C 180.100 180.100 179.456 0.644 RESID 48 (L): CA 57.400 57.400 57.705 -0.305 RESID 48 (L): CB 41.900 41.900 42.307 -0.407 RESID 49 (V): N 112.100 112.100 113.618 -1.518 RESID 49 (V): HA 3.880 3.880 3.818 0.062 RESID 49 (V): C 176.000 176.000 177.628 -1.628 RESID 49 (V): CA 64.200 64.200 65.813 -1.613 RESID 49 (V): CB 31.000 31.000 31.235 -0.235 RESID 50 (K): N 115.400 115.400 118.731 -3.331 RESID 50 (K): HA 4.160 4.160 4.328 -0.168 RESID 50 (K): C 177.900 177.900 177.651 0.249 RESID 50 (K): CA 56.200 56.200 56.011 0.189 RESID 50 (K): CB 32.400 32.400 31.115 1.285 RESID 51 (K): N 119.000 119.000 119.051 -0.051 RESID 51 (K): HA 3.920 3.920 4.146 -0.226 RESID 51 (K): C 174.700 174.700 176.502 -1.802 RESID 51 (K): CA 58.000 58.000 58.388 -0.388 RESID 51 (K): CB 32.300 32.300 32.920 -0.621 RESID 52 (D): N 113.400 113.400 116.985 -3.585 RESID 52 (D): HA 4.990 4.990 4.880 0.110 RESID 52 (D): C 174.400 174.400 174.816 -0.416 RESID 52 (D): CA 51.800 51.800 52.444 -0.644 RESID 52 (D): CB 45.600 45.600 43.558 2.042 RESID 53 (K): N 119.500 119.500 119.011 0.489 RESID 53 (K): HA 4.010 4.010 4.273 -0.263 RESID 53 (K): C 176.100 176.100 176.782 -0.682 RESID 53 (K): CA 59.800 59.800 57.522 2.278 RESID 53 (K): CB 32.600 32.600 32.729 -0.129 RESID 54 (V): N 117.700 117.700 117.180 0.520 RESID 54 (V): HA 4.620 4.620 4.987 -0.367 RESID 54 (V): C 173.700 173.700 174.431 -0.731 RESID 54 (V): CA 60.900 60.900 60.644 0.256 RESID 54 (V): CB 32.300 32.300 33.905 -1.605 RESID 55 (V): N 127.100 127.100 123.988 3.112 RESID 55 (V): HA 4.950 4.950 5.129 -0.179 RESID 55 (V): C 174.400 174.400 174.397 0.003 RESID 55 (V): CA 60.600 60.600 59.794 0.806 RESID 55 (V): CB 35.200 35.200 33.862 1.338 RESID 56 (V): N 119.700 119.700 126.797 -7.097 RESID 56 (V): HA 5.440 5.440 5.106 0.334 RESID 56 (V): C 173.400 173.400 174.406 -1.006 RESID 56 (V): CA 58.000 58.000 60.928 -2.929 RESID 56 (V): CB 34.800 34.800 35.344 -0.544 RESID 57 (F): N 122.400 122.400 123.483 -1.083 RESID 57 (F): HA 5.210 5.210 5.126 0.084 RESID 57 (F): C 174.800 174.800 174.031 0.769 RESID 57 (F): CA 56.400 56.400 57.440 -1.040 RESID 57 (F): CB 40.700 40.700 41.737 -1.037 RESID 58 (L): N 120.500 120.500 120.773 -0.273 RESID 58 (L): HA 4.700 4.700 4.970 -0.270 RESID 58 (L): C 175.500 175.500 175.405 0.095 RESID 58 (L): CA 53.000 53.000 53.852 -0.852 RESID 58 (L): CB 45.100 45.100 45.346 -0.246 RESID 59 (K): N 117.800 117.800 120.269 -2.469 RESID 59 (K): HA 4.350 4.350 4.370 -0.020 RESID 59 (K): C 175.200 175.200 176.128 -0.928 RESID 59 (K): CA 56.100 56.100 56.123 -0.023 RESID 59 (K): CB 31.300 31.300 30.616 0.684 RESID 60 (G): N 114.800 114.800 109.717 5.083 RESID 60 (G): C 170.300 170.300 172.252 -1.952 RESID 60 (G): CA 43.900 43.900 45.701 -1.801 RESID 61 (T): N 107.800 107.800 109.881 -2.081 RESID 61 (T): HA 4.740 4.740 5.009 -0.269 RESID 61 (T): C 173.100 173.100 173.033 0.067 RESID 61 (T): CA 57.400 57.400 58.311 -0.911 RESID 61 (T): CB 68.800 68.800 70.901 -2.101 RESID 62 (P): HA 3.970 3.970 4.333 -0.363 RESID 62 (P): C 177.200 177.200 177.456 -0.256 RESID 62 (P): CA 64.900 64.900 65.240 -0.340 RESID 62 (P): CB 31.100 31.100 31.929 -0.829 RESID 63 (E): N 111.900 111.900 115.132 -3.232 RESID 63 (E): HA 3.940 3.940 4.244 -0.304 RESID 63 (E): C 176.500 176.500 176.272 0.228 RESID 63 (E): CA 58.100 58.100 57.179 0.921 RESID 63 (E): CB 29.200 29.200 29.230 -0.030 RESID 64 (Q): N 117.700 117.700 119.877 -2.177 RESID 64 (Q): HA 4.480 4.480 4.801 -0.321 RESID 64 (Q): C 171.500 171.500 173.225 -1.725 RESID 64 (Q): CA 52.400 52.400 52.650 -0.249 RESID 64 (Q): CB 29.100 29.100 29.953 -0.853 RESID 65 (P): HA 4.550 4.550 4.373 0.177 RESID 65 (P): C 177.900 177.900 176.738 1.162 RESID 65 (P): CA 63.000 63.000 63.232 -0.232 RESID 65 (P): CB 31.700 31.700 32.288 -0.588 RESID 66 (Q): N 119.700 119.700 122.212 -2.512 RESID 66 (Q): HA 4.500 4.500 4.128 0.372 RESID 66 (Q): C 174.400 174.400 175.604 -1.204 RESID 66 (Q): CA 54.600 54.600 57.220 -2.620 RESID 66 (Q): CB 29.100 29.100 29.047 0.054 RESID 67 (C): N 116.700 116.700 117.146 -0.446 RESID 67 (C): HA 4.700 4.700 4.552 0.148 RESID 67 (C): C 176.500 176.500 173.861 2.639 RESID 67 (C): CA 58.700 58.700 58.172 0.528 RESID 67 (C): CB 32.800 32.800 29.129 3.671 RESID 68 (G): C 176.500 176.500 174.719 1.781 RESID 68 (G): CA 45.900 45.900 45.263 0.637 RESID 69 (F): N 125.800 125.800 115.684 10.116 RESID 69 (F): HA 4.710 4.710 4.024 0.686 RESID 69 (F): C 178.300 178.300 175.283 3.017 RESID 69 (F): CA 59.900 59.900 58.585 1.315 RESID 69 (F): CB 37.900 37.900 36.606 1.294 RESID 70 (S): N 124.200 124.200 116.130 8.070 RESID 70 (S): HA 3.980 3.980 4.140 -0.160 RESID 70 (S): CA 63.800 63.800 61.120 2.680 RESID 70 (S): CB 62.000 62.000 63.122 -1.122 RESID 71 (N): N 118.500 118.500 119.401 -0.901 RESID 71 (N): HA 4.150 4.150 4.536 -0.386 RESID 71 (N): C 175.800 175.800 176.780 -0.980 RESID 71 (N): CA 56.400 56.400 55.120 1.280 RESID 71 (N): CB 38.800 38.800 38.214 0.586 RESID 72 (A): N 119.900 119.900 122.379 -2.479 RESID 72 (A): HA 3.980 3.980 4.116 -0.136 RESID 72 (A): C 179.700 179.700 179.560 0.140 RESID 72 (A): CA 54.800 54.800 54.956 -0.156 RESID 72 (A): CB 17.700 17.700 18.107 -0.406 RESID 73 (V): N 115.700 115.700 115.108 0.592 RESID 73 (V): HA 3.340 3.340 3.751 -0.411 RESID 73 (V): C 176.300 176.300 177.642 -1.342 RESID 73 (V): CA 66.200 66.200 66.009 0.191 RESID 73 (V): CB 31.100 31.100 31.282 -0.182 RESID 74 (V): N 118.100 118.100 120.584 -2.484 RESID 74 (V): HA 3.330 3.330 3.703 -0.373 RESID 74 (V): C 178.800 178.800 178.211 0.589 RESID 74 (V): CA 66.100 66.100 66.057 0.043 RESID 74 (V): CB 31.100 31.100 30.918 0.183 RESID 75 (Q): N 119.000 119.000 120.038 -1.038 RESID 75 (Q): HA 3.910 3.910 3.998 -0.088 RESID 75 (Q): C 178.500 178.500 178.829 -0.329 RESID 75 (Q): CA 57.900 57.900 59.281 -1.381 RESID 75 (Q): CB 27.100 27.100 28.407 -1.307 RESID 76 (I): N 120.600 120.600 120.403 0.197 RESID 76 (I): HA 3.320 3.320 3.402 -0.082 RESID 76 (I): C 177.600 177.600 178.474 -0.874 RESID 76 (I): CA 64.700 64.700 65.374 -0.674 RESID 76 (I): CB 36.900 36.900 37.646 -0.746 RESID 77 (L): N 117.800 117.800 119.748 -1.948 RESID 77 (L): HA 3.730 3.730 4.001 -0.271 RESID 77 (L): C 178.400 178.400 179.186 -0.786 RESID 77 (L): CA 58.100 58.100 58.517 -0.417 RESID 77 (L): CB 39.400 39.400 41.608 -2.208 RESID 78 (R): N 118.800 118.800 119.706 -0.906 RESID 78 (R): HA 4.080 4.080 4.272 -0.192 RESID 78 (R): C 180.800 180.800 179.406 1.394 RESID 78 (R): CA 58.900 58.900 58.988 -0.088 RESID 78 (R): CB 29.300 29.300 29.790 -0.490 RESID 79 (L): N 123.200 123.200 120.922 2.278 RESID 79 (L): HA 3.890 3.890 4.093 -0.203 RESID 79 (L): C 178.200 178.200 178.380 -0.180 RESID 79 (L): CA 57.500 57.500 57.657 -0.157 RESID 79 (L): CB 41.500 41.500 41.911 -0.411 RESID 80 (H): N 112.200 112.200 114.813 -2.613 RESID 80 (H): HA 4.100 4.100 4.616 -0.516 RESID 80 (H): C 176.000 176.000 176.499 -0.499 RESID 80 (H): CA 58.000 58.000 57.280 0.720 RESID 80 (H): CB 31.700 31.700 29.947 1.753 RESID 81 (G): N 111.700 111.700 108.480 3.220 RESID 81 (G): C 174.000 174.000 173.831 0.169 RESID 81 (G): CA 45.600 45.600 45.482 0.118 RESID 82 (V): N 120.400 120.400 120.173 0.227 RESID 82 (V): HA 3.810 3.810 4.463 -0.653 RESID 82 (V): C 174.800 174.800 175.180 -0.380 RESID 82 (V): CA 62.200 62.200 61.292 0.908 RESID 82 (V): CB 29.700 29.700 33.905 -4.205 RESID 83 (R): N 126.600 126.600 123.771 2.829 RESID 83 (R): HA 4.360 4.360 4.417 -0.057 RESID 83 (R): C 176.000 176.000 175.555 0.445 RESID 83 (R): CA 55.600 55.600 55.234 0.366 RESID 83 (R): CB 31.100 31.100 30.814 0.286 RESID 84 (D): N 118.400 118.400 119.484 -1.084 RESID 84 (D): HA 4.550 4.550 4.513 0.037 RESID 84 (D): C 174.200 174.200 175.848 -1.648 RESID 84 (D): CA 53.000 53.000 54.094 -1.094 RESID 84 (D): CB 40.000 40.000 40.373 -0.374 RESID 85 (Y): N 116.200 116.200 116.650 -0.450 RESID 85 (Y): HA 4.750 4.750 4.873 -0.123 RESID 85 (Y): C 173.100 173.100 175.678 -2.578 RESID 85 (Y): CA 55.000 55.000 55.844 -0.844 RESID 85 (Y): CB 39.200 39.200 38.695 0.505 RESID 86 (A): N 125.000 125.000 123.125 1.875 RESID 86 (A): HA 4.220 4.220 4.558 -0.338 RESID 86 (A): C 174.300 174.300 175.740 -1.440 RESID 86 (A): CA 50.800 50.800 50.584 0.216 RESID 86 (A): CB 20.400 20.400 19.612 0.788 RESID 87 (A): N 124.400 124.400 129.609 -5.209 RESID 87 (A): HA 5.170 5.170 4.447 0.723 RESID 87 (A): C 175.400 175.400 176.223 -0.823 RESID 87 (A): CA 48.900 48.900 50.672 -1.772 RESID 87 (A): CB 21.400 21.400 18.528 2.872 RESID 88 (Y): N 121.100 121.100 123.921 -2.821 RESID 88 (Y): HA 4.490 4.490 4.036 0.454 RESID 88 (Y): C 174.100 174.100 174.876 -0.776 RESID 88 (Y): CA 56.900 56.900 58.552 -1.652 RESID 88 (Y): CB 40.200 40.200 38.039 2.161 RESID 89 (N): N 122.300 122.300 124.116 -1.816 RESID 89 (N): HA 5.190 5.190 5.206 -0.016 RESID 89 (N): C 178.000 178.000 176.334 1.666 RESID 89 (N): CA 50.800 50.800 52.392 -1.591 RESID 89 (N): CB 38.000 38.000 38.697 -0.697 RESID 90 (V): N 117.900 117.900 120.201 -2.301 RESID 90 (V): HA 4.180 4.180 4.191 -0.011 RESID 90 (V): C 176.700 176.700 175.494 1.206 RESID 90 (V): CA 62.200 62.200 63.334 -1.134 RESID 90 (V): CB 30.500 30.500 31.594 -1.094 RESID 91 (L): N 118.900 118.900 119.745 -0.845 RESID 91 (L): HA 4.060 4.060 4.181 -0.120 RESID 91 (L): C 177.500 177.500 178.330 -0.830 RESID 91 (L): CA 56.000 56.000 56.775 -0.775 RESID 91 (L): CB 40.400 40.400 41.753 -1.353 RESID 92 (D): N 115.500 115.500 119.347 -3.847 RESID 92 (D): HA 4.670 4.670 4.536 0.134 RESID 92 (D): C 175.500 175.500 176.075 -0.575 RESID 92 (D): CA 54.100 54.100 56.027 -1.927 RESID 92 (D): CB 41.000 41.000 41.571 -0.571 RESID 93 (D): N 115.000 115.000 117.850 -2.850 RESID 93 (D): HA 5.030 5.030 5.138 -0.107 RESID 93 (D): C 172.800 172.800 174.858 -2.058 RESID 93 (D): CA 50.500 50.500 51.619 -1.119 RESID 93 (D): CB 41.900 41.900 43.255 -1.355 RESID 94 (P): HA 4.270 4.270 4.478 -0.208 RESID 94 (P): C 179.300 179.300 178.270 1.030 RESID 94 (P): CA 64.100 64.100 64.841 -0.741 RESID 94 (P): CB 31.800 31.800 32.429 -0.629 RESID 95 (E): N 118.600 118.600 119.509 -0.909 RESID 95 (E): HA 4.040 4.040 4.130 -0.090 RESID 95 (E): C 179.500 179.500 179.012 0.488 RESID 95 (E): CA 58.600 58.600 59.907 -1.307 RESID 95 (E): CB 28.600 28.600 28.869 -0.268 RESID 96 (L): N 123.800 123.800 120.547 3.253 RESID 96 (L): HA 3.890 3.890 4.006 -0.116 RESID 96 (L): C 177.200 177.200 178.614 -1.414 RESID 96 (L): CA 57.100 57.100 57.477 -0.377 RESID 96 (L): CB 41.300 41.300 41.976 -0.676 RESID 97 (R): N 117.900 117.900 119.274 -1.374 RESID 97 (R): HA 3.540 3.540 3.853 -0.313 RESID 97 (R): C 176.400 176.400 178.205 -1.805 RESID 97 (R): CA 59.900 59.900 60.097 -0.197 RESID 97 (R): CB 30.400 30.400 29.959 0.441 RESID 98 (Q): N 114.400 114.400 118.177 -3.777 RESID 98 (Q): HA 3.820 3.820 4.092 -0.272 RESID 98 (Q): C 177.500 177.500 178.523 -1.023 RESID 98 (Q): CA 56.900 56.900 58.726 -1.826 RESID 98 (Q): CB 28.000 28.000 28.526 -0.526 RESID 99 (G): N 107.700 107.700 108.345 -0.645 RESID 99 (G): C 176.700 176.700 176.109 0.591 RESID 99 (G): CA 46.500 46.500 47.283 -0.783 RESID 100 (I): N 120.900 120.900 122.393 -1.493 RESID 100 (I): HA 3.980 3.980 3.970 0.010 RESID 100 (I): C 176.800 176.800 177.437 -0.637 RESID 100 (I): CA 60.500 60.500 61.088 -0.588 RESID 100 (I): CB 37.500 37.500 38.094 -0.595 RESID 101 (K): N 124.600 124.600 121.152 3.448 RESID 101 (K): HA 4.080 4.080 4.298 -0.218 RESID 101 (K): C 178.900 178.900 178.649 0.251 RESID 101 (K): CA 58.700 58.700 59.727 -1.027 RESID 101 (K): CB 31.800 31.800 32.091 -0.291 RESID 102 (D): N 118.700 118.700 118.710 -0.010 RESID 102 (D): HA 4.250 4.250 4.512 -0.262 RESID 102 (D): C 177.700 177.700 179.010 -1.310 RESID 102 (D): CA 56.200 56.200 57.108 -0.907 RESID 102 (D): CB 39.700 39.700 41.376 -1.676 RESID 103 (Y): N 120.300 120.300 120.666 -0.366 RESID 103 (Y): HA 4.060 4.060 4.348 -0.288 RESID 103 (Y): C 176.600 176.600 177.182 -0.582 RESID 103 (Y): CA 60.500 60.500 61.111 -0.611 RESID 103 (Y): CB 39.900 39.900 39.152 0.748 RESID 104 (S): N 110.900 110.900 112.449 -1.549 RESID 104 (S): HA 3.900 3.900 4.654 -0.754 RESID 104 (S): C 174.600 174.600 173.640 0.960 RESID 104 (S): CA 57.700 57.700 58.170 -0.470 RESID 104 (S): CB 63.900 63.900 64.132 -0.232 RESID 105 (N): N 117.900 117.900 116.439 1.461 RESID 105 (N): HA 4.200 4.200 4.630 -0.430 RESID 105 (N): C 173.200 173.200 174.376 -1.176 RESID 105 (N): CA 53.800 53.800 55.031 -1.231 RESID 105 (N): CB 37.200 37.200 38.434 -1.234 RESID 106 (W): N 120.600 120.600 118.272 2.328 RESID 106 (W): HA 5.080 5.080 5.083 -0.003 RESID 106 (W): C 175.400 175.400 175.008 0.392 RESID 106 (W): CA 53.500 53.500 55.217 -1.717 RESID 106 (W): CB 31.000 31.000 31.392 -0.393 RESID 107 (P): HA 4.170 4.170 4.378 -0.208 RESID 107 (P): C 175.900 175.900 176.324 -0.424 RESID 107 (P): CA 63.700 63.700 64.450 -0.750 RESID 107 (P): CB 31.600 31.600 32.151 -0.551 RESID 108 (T): N 110.500 110.500 113.068 -2.568 RESID 108 (T): HA 4.300 4.300 4.588 -0.288 RESID 108 (T): C 171.400 171.400 172.851 -1.451 RESID 108 (T): CA 60.400 60.400 62.053 -1.653 RESID 108 (T): CB 70.400 70.400 70.634 -0.234 RESID 109 (I): N 123.100 123.100 125.528 -2.428 RESID 109 (I): HA 4.260 4.260 4.885 -0.625 RESID 109 (I): C 175.000 175.000 173.334 1.666 RESID 109 (I): CA 55.900 55.900 57.267 -1.367 RESID 109 (I): CB 40.100 40.100 40.295 -0.195 RESID 110 (P): HA 5.340 5.340 4.991 0.349 RESID 110 (P): C 175.600 175.600 175.961 -0.361 RESID 110 (P): CA 61.500 61.500 62.540 -1.040 RESID 110 (P): CB 37.500 37.500 32.652 4.848 RESID 111 (Q): N 114.700 114.700 121.221 -6.521 RESID 111 (Q): HA 4.930 4.930 5.563 -0.633 RESID 111 (Q): C 174.100 174.100 174.864 -0.764 RESID 111 (Q): CA 55.400 55.400 54.483 0.917 RESID 111 (Q): CB 33.900 33.900 33.669 0.231 RESID 112 (V): N 121.000 121.000 119.393 1.607 RESID 112 (V): HA 4.780 4.780 5.213 -0.433 RESID 112 (V): C 172.300 172.300 173.650 -1.350 RESID 112 (V): CA 61.200 61.200 60.380 0.820 RESID 112 (V): CB 33.500 33.500 35.264 -1.764 RESID 113 (Y): N 128.400 128.400 126.046 2.354 RESID 113 (Y): HA 4.970 4.970 5.226 -0.256 RESID 113 (Y): C 173.800 173.800 174.741 -0.941 RESID 113 (Y): CA 56.700 56.700 57.187 -0.487 RESID 113 (Y): CB 41.000 41.000 40.398 0.602 RESID 114 (L): N 117.900 117.900 123.579 -5.679 RESID 114 (L): HA 5.330 5.330 5.266 0.064 RESID 114 (L): C 178.300 178.300 177.505 0.795 RESID 114 (L): CA 52.100 52.100 53.665 -1.565 RESID 114 (L): CB 43.300 43.300 43.975 -0.675 RESID 115 (N): N 125.000 125.000 123.002 1.998 RESID 115 (N): HA 4.500 4.500 4.418 0.082 RESID 115 (N): C 175.500 175.500 175.415 0.085 RESID 115 (N): CA 52.700 52.700 54.284 -1.584 RESID 115 (N): CB 38.700 38.700 38.141 0.559 RESID 116 (G): N 105.000 105.000 102.355 2.645 RESID 116 (G): C 172.900 172.900 173.834 -0.934 RESID 116 (G): CA 45.100 45.100 45.548 -0.448 RESID 117 (E): N 118.900 118.900 120.830 -1.930 RESID 117 (E): HA 4.750 4.750 4.803 -0.053 RESID 117 (E): C 174.700 174.700 175.116 -0.416 RESID 117 (E): CA 54.000 54.000 54.394 -0.394 RESID 117 (E): CB 31.600 31.600 32.263 -0.663 RESID 118 (F): N 124.400 124.400 125.338 -0.938 RESID 118 (F): HA 3.190 3.190 3.784 -0.594 RESID 118 (F): C 175.500 175.500 174.878 0.622 RESID 118 (F): CA 57.500 57.500 56.781 0.719 RESID 118 (F): CB 38.100 38.100 38.858 -0.758 RESID 119 (V): N 126.900 126.900 125.397 1.503 RESID 119 (V): HA 3.710 3.710 4.236 -0.526 RESID 119 (V): C 174.200 174.200 174.555 -0.355 RESID 119 (V): CA 61.900 61.900 61.996 -0.096 RESID 119 (V): CB 32.400 32.400 34.162 -1.762 RESID 120 (G): N 101.400 101.400 105.895 -4.495 RESID 120 (G): CA 44.100 44.100 45.345 -1.245 RESID 121 (G): N 106.300 106.300 105.650 0.650 RESID 121 (G): C 173.100 173.100 174.713 -1.613 RESID 121 (G): CA 43.200 43.200 43.278 -0.077 RESID 122 (C): N 119.400 119.400 119.120 0.280 RESID 122 (C): HA 3.660 3.660 4.196 -0.536 RESID 122 (C): C 174.800 174.800 175.954 -1.154 RESID 122 (C): CA 61.800 61.800 60.922 0.878 RESID 122 (C): CB 26.600 26.600 27.131 -0.531 RESID 123 (D): N 117.700 117.700 120.009 -2.309 RESID 123 (D): HA 4.240 4.240 4.388 -0.148 RESID 123 (D): C 179.100 179.100 177.860 1.240 RESID 123 (D): CA 57.700 57.700 57.320 0.380 RESID 123 (D): CB 39.200 39.200 40.450 -1.250 RESID 124 (I): N 120.700 120.700 120.435 0.265 RESID 124 (I): HA 3.720 3.720 3.800 -0.080 RESID 124 (I): C 177.200 177.200 178.104 -0.904 RESID 124 (I): CA 63.100 63.100 62.468 0.632 RESID 124 (I): CB 37.000 37.000 37.318 -0.318 RESID 125 (L): N 122.000 122.000 121.264 0.736 RESID 125 (L): HA 3.830 3.830 4.043 -0.213 RESID 125 (L): C 178.800 178.800 178.433 0.367 RESID 125 (L): CA 57.400 57.400 58.473 -1.073 RESID 125 (L): CB 40.800 40.800 41.679 -0.879 RESID 126 (L): N 118.200 118.200 116.299 1.901 RESID 126 (L): HA 3.960 3.960 4.148 -0.188 RESID 126 (L): C 179.100 179.100 178.120 0.980 RESID 126 (L): CA 57.800 57.800 56.535 1.265 RESID 126 (L): CB 40.800 40.800 40.815 -0.015 RESID 127 (Q): N 119.900 119.900 117.696 2.204 RESID 127 (Q): HA 3.970 3.970 4.255 -0.285 RESID 127 (Q): C 178.200 178.200 178.022 0.178 RESID 127 (Q): CA 59.000 59.000 57.895 1.105 RESID 127 (Q): CB 27.900 27.900 29.035 -1.135 RESID 128 (M): N 117.500 117.500 118.784 -1.284 RESID 128 (M): HA 4.360 4.360 4.135 0.225 RESID 128 (M): C 179.600 179.600 178.887 0.713 RESID 128 (M): CA 57.800 57.800 59.042 -1.242 RESID 128 (M): CB 33.500 33.500 32.543 0.957 RESID 129 (H): N 122.300 122.300 119.438 2.862 RESID 129 (H): HA 4.350 4.350 4.405 -0.055 RESID 129 (H): C 177.000 177.000 177.750 -0.750 RESID 129 (H): CA 59.200 59.200 60.001 -0.801 RESID 129 (H): CB 31.100 31.100 29.827 1.273 RESID 130 (Q): N 116.700 116.700 117.434 -0.734 RESID 130 (Q): HA 3.760 3.760 4.080 -0.320 RESID 130 (Q): C 177.600 177.600 177.739 -0.139 RESID 130 (Q): CA 57.800 57.800 57.439 0.361 RESID 130 (Q): CB 28.300 28.300 29.333 -1.033 RESID 131 (N): N 114.200 114.200 117.692 -3.492 RESID 131 (N): HA 4.620 4.620 4.600 0.020 RESID 131 (N): C 176.600 176.600 176.266 0.334 RESID 131 (N): CA 52.300 52.300 53.660 -1.360 RESID 131 (N): CB 38.000 38.000 39.176 -1.176 RESID 132 (G): N 106.600 106.600 106.282 0.318 RESID 132 (G): C 175.300 175.300 175.093 0.207 RESID 132 (G): CA 45.200 45.200 45.232 -0.032 RESID 133 (D): N 122.900 122.900 121.813 1.087 RESID 133 (D): HA 4.370 4.370 4.554 -0.184 RESID 133 (D): C 178.700 178.700 177.874 0.826 RESID 133 (D): CA 56.700 56.700 56.269 0.431 RESID 133 (D): CB 40.000 40.000 40.520 -0.520 RESID 134 (L): N 118.900 118.900 119.034 -0.134 RESID 134 (L): HA 3.780 3.780 4.148 -0.368 RESID 134 (L): C 177.300 177.300 178.064 -0.764 RESID 134 (L): CA 57.300 57.300 57.151 0.149 RESID 134 (L): CB 40.000 40.000 41.735 -1.735 RESID 135 (V): N 116.600 116.600 119.326 -2.726 RESID 135 (V): HA 3.400 3.400 3.615 -0.215 RESID 135 (V): C 178.300 178.300 177.760 0.540 RESID 135 (V): CA 66.800 66.800 67.000 -0.200 RESID 135 (V): CB 31.200 31.200 31.312 -0.112 RESID 136 (E): N 118.600 118.600 119.385 -0.785 RESID 136 (E): HA 4.020 4.020 4.028 -0.008 RESID 136 (E): C 178.800 178.800 179.064 -0.264 RESID 136 (E): CA 58.000 58.000 59.227 -1.227 RESID 136 (E): CB 28.500 28.500 28.748 -0.248 RESID 137 (E): N 119.500 119.500 120.700 -1.200 RESID 137 (E): HA 3.890 3.890 4.106 -0.216 RESID 137 (E): C 179.500 179.500 179.182 0.318 RESID 137 (E): CA 58.000 58.000 58.999 -0.999 RESID 137 (E): CB 28.600 28.600 29.298 -0.698 RESID 138 (L): N 117.400 117.400 119.867 -2.467 RESID 138 (L): HA 3.890 3.890 3.930 -0.040 RESID 138 (L): C 179.200 179.200 178.924 0.276 RESID 138 (L): CA 57.500 57.500 57.777 -0.277 RESID 138 (L): CB 39.300 39.300 41.880 -2.580 RESID 139 (K): N 121.100 121.100 119.184 1.916 RESID 139 (K): HA 3.850 3.850 4.000 -0.150 RESID 139 (K): C 180.900 180.900 179.253 1.647 RESID 139 (K): CA 59.600 59.600 59.446 0.154 RESID 139 (K): CB 31.800 31.800 32.316 -0.516 RESID 140 (K): N 119.800 119.800 118.879 0.921 RESID 140 (K): HA 3.940 3.940 4.089 -0.149 RESID 140 (K): C 177.600 177.600 178.319 -0.719 RESID 140 (K): CA 58.700 58.700 58.760 -0.060 RESID 140 (K): CB 31.900 31.900 32.380 -0.480 RESID 141 (L): N 116.600 116.600 118.172 -1.572 RESID 141 (L): HA 4.320 4.320 4.327 -0.007 RESID 141 (L): C 176.400 176.400 177.684 -1.284 RESID 141 (L): CA 53.600 53.600 55.361 -1.761 RESID 141 (L): CB 42.000 42.000 41.564 0.436 RESID 142 (G): N 107.200 107.200 107.310 -0.110 RESID 142 (G): C 173.900 173.900 174.935 -1.035 RESID 142 (G): CA 45.000 45.000 45.547 -0.547 RESID 143 (I): N 121.600 121.600 121.476 0.124 RESID 143 (I): HA 4.020 4.020 3.972 0.048 RESID 143 (I): C 173.900 173.900 175.726 -1.826 RESID 143 (I): CA 60.000 60.000 61.704 -1.704 RESID 143 (I): CB 38.700 38.700 38.592 0.108 RESID 144 (H): N 128.000 128.000 126.762 1.238 RESID 144 (H): HA 4.340 4.340 4.653 -0.313 RESID 144 (H): C 173.800 173.800 174.800 -1.000 RESID 144 (H): CA 54.300 54.300 55.819 -1.520 RESID 144 (H): CB 28.600 28.600 29.954 -1.354 RESID 145 (S): N 121.400 121.400 122.554 -1.154 RESID 145 (S): HA 4.470 4.470 4.518 -0.048 RESID 145 (S): CA 57.800 57.800 58.598 -0.798 RESID 145 (S): CB 62.200 62.200 64.576 -2.377 RESID 146 (A): N 130.100 130.100 128.824 1.276 RESID 146 (A): HA 4.180 4.180 4.287 -0.107 RESID 146 (A): C 178.100 178.100 179.116 -1.016 RESID 146 (A): CA 52.900 52.900 54.209 -1.309 RESID 146 (A): CB 17.700 17.700 19.134 -1.434 RESID 147 (L): N 117.800 117.800 117.544 0.256 RESID 147 (L): HA 4.060 4.060 4.137 -0.077 RESID 147 (L): C 177.700 177.700 178.691 -0.991 RESID 147 (L): CA 55.100 55.100 55.815 -0.715 RESID 147 (L): CB 40.400 40.400 41.203 -0.803 RESID 148 (L): N 120.100 120.100 120.338 -0.238 RESID 148 (L): HA 4.180 4.180 4.061 0.119 RESID 148 (L): C 176.500 176.500 177.519 -1.019 RESID 148 (L): CA 54.700 54.700 57.164 -2.464 RESID 148 (L): CB 42.000 42.000 42.032 -0.032 RESID 149 (D): N 121.900 121.900 116.660 5.240 RESID 149 (D): HA 4.600 4.600 4.823 -0.223 RESID 149 (D): C 174.800 174.800 175.240 -0.440 RESID 149 (D): CA 53.900 53.900 53.805 0.095 RESID 149 (D): CB 40.600 40.600 41.438 -0.838 N HA C CA CB H RESID 3 (F): -1.282 0.001 0.271 -0.560 -0.272 ----- RESID 4 (T): -1.637 -0.184 0.321 1.076 -1.448 ----- RESID 36 (A): 0.887 -0.298 -0.181 -0.021 -1.211 ----- RESID 37 (G): -0.154 ----- -0.068 0.161 ----- ----- RESID 38 (G): 0.810 ----- -0.954 -0.135 ----- ----- RESID 39 (G): -3.516 ----- -0.171 0.263 ----- ----- RESID 40 (G): -1.142 ----- 0.304 0.374 ----- ----- RESID 41 (S): 2.739 0.004 -0.526 0.508 -0.290 ----- RESID 42 (A): 1.316 -0.166 -0.060 -0.473 -1.310 ----- RESID 43 (E): 0.192 -0.079 1.124 0.096 -0.235 ----- RESID 44 (Q): 0.687 -0.222 0.551 -0.173 -1.363 ----- RESID 45 (L): 0.573 0.009 -1.432 -1.335 -0.566 ----- RESID 46 (D): -0.519 -0.316 -0.931 -0.627 0.716 ----- RESID 47 (A): -5.731 -0.314 1.209 -0.441 -1.100 ----- RESID 48 (L): -0.674 -0.231 0.644 -0.305 -0.407 ----- RESID 49 (V): -1.518 0.062 -1.628 -1.613 -0.235 ----- RESID 50 (K): -3.331 -0.168 0.249 0.189 1.285 ----- RESID 51 (K): -0.051 -0.226 -1.802 -0.388 -0.621 ----- RESID 52 (D): -3.585 0.110 -0.416 -0.644 2.042 ----- RESID 53 (K): 0.489 -0.263 -0.682 2.278 -0.129 ----- RESID 54 (V): 0.520 -0.367 -0.731 0.256 -1.605 ----- RESID 55 (V): 3.112 -0.179 0.003 0.806 1.338 ----- RESID 56 (V): -7.097 0.334 -1.006 -2.929 -0.544 ----- RESID 57 (F): -1.083 0.084 0.769 -1.040 -1.037 ----- RESID 58 (L): -0.273 -0.270 0.095 -0.852 -0.246 ----- RESID 59 (K): -2.469 -0.020 -0.928 -0.023 0.684 ----- RESID 60 (G): 5.083 ----- -1.952 -1.801 ----- ----- RESID 61 (T): -2.081 -0.269 0.067 -0.911 -2.101 ----- RESID 62 (P): ----- -0.363 -0.256 -0.340 -0.829 ----- RESID 63 (E): -3.232 -0.304 0.228 0.921 -0.030 ----- RESID 64 (Q): -2.177 -0.321 -1.725 -0.249 -0.853 ----- RESID 65 (P): ----- 0.177 1.162 -0.232 -0.588 ----- RESID 66 (Q): -2.512 0.372 -1.204 -2.620 0.054 ----- RESID 67 (C): -0.446 0.148 2.639 0.528 3.671 ----- RESID 68 (G): ----- ----- 1.781 0.637 ----- ----- RESID 69 (F): 10.116 0.686 3.017 1.315 1.294 ----- RESID 70 (S): 8.070 -0.160 ----- 2.680 -1.122 ----- RESID 71 (N): -0.901 -0.386 -0.980 1.280 0.586 ----- RESID 72 (A): -2.479 -0.136 0.140 -0.156 -0.406 ----- RESID 73 (V): 0.592 -0.411 -1.342 0.191 -0.182 ----- RESID 74 (V): -2.484 -0.373 0.589 0.043 0.183 ----- RESID 75 (Q): -1.038 -0.088 -0.329 -1.381 -1.307 ----- RESID 76 (I): 0.197 -0.082 -0.874 -0.674 -0.746 ----- RESID 77 (L): -1.948 -0.271 -0.786 -0.417 -2.208 ----- RESID 78 (R): -0.906 -0.192 1.394 -0.088 -0.490 ----- RESID 79 (L): 2.278 -0.203 -0.180 -0.157 -0.411 ----- RESID 80 (H): -2.613 -0.516 -0.499 0.720 1.753 ----- RESID 81 (G): 3.220 ----- 0.169 0.118 ----- ----- RESID 82 (V): 0.227 -0.653 -0.380 0.908 -4.205 ----- RESID 83 (R): 2.829 -0.057 0.445 0.366 0.286 ----- RESID 84 (D): -1.084 0.037 -1.648 -1.094 -0.374 ----- RESID 85 (Y): -0.450 -0.123 -2.578 -0.844 0.505 ----- RESID 86 (A): 1.875 -0.338 -1.440 0.216 0.788 ----- RESID 87 (A): -5.209 0.723 -0.823 -1.772 2.872 ----- RESID 88 (Y): -2.821 0.454 -0.776 -1.652 2.161 ----- RESID 89 (N): -1.816 -0.016 1.666 -1.591 -0.697 ----- RESID 90 (V): -2.301 -0.011 1.206 -1.134 -1.094 ----- RESID 91 (L): -0.845 -0.120 -0.830 -0.775 -1.353 ----- RESID 92 (D): -3.847 0.134 -0.575 -1.927 -0.571 ----- RESID 93 (D): -2.850 -0.107 -2.058 -1.119 -1.355 ----- RESID 94 (P): ----- -0.208 1.030 -0.741 -0.629 ----- RESID 95 (E): -0.909 -0.090 0.488 -1.307 -0.268 ----- RESID 96 (L): 3.253 -0.116 -1.414 -0.377 -0.676 ----- RESID 97 (R): -1.374 -0.313 -1.805 -0.197 0.441 ----- RESID 98 (Q): -3.777 -0.272 -1.023 -1.826 -0.526 ----- RESID 99 (G): -0.645 ----- 0.591 -0.783 ----- ----- RESID 100 (I): -1.493 0.010 -0.637 -0.588 -0.595 ----- RESID 101 (K): 3.448 -0.218 0.251 -1.027 -0.291 ----- RESID 102 (D): -0.010 -0.262 -1.310 -0.907 -1.676 ----- RESID 103 (Y): -0.366 -0.288 -0.582 -0.611 0.748 ----- RESID 104 (S): -1.549 -0.754 0.960 -0.470 -0.232 ----- RESID 105 (N): 1.461 -0.430 -1.176 -1.231 -1.234 ----- RESID 106 (W): 2.328 -0.003 0.392 -1.717 -0.393 ----- RESID 107 (P): ----- -0.208 -0.424 -0.750 -0.551 ----- RESID 108 (T): -2.568 -0.288 -1.451 -1.653 -0.234 ----- RESID 109 (I): -2.428 -0.625 1.666 -1.367 -0.195 ----- RESID 110 (P): ----- 0.349 -0.361 -1.040 4.848 ----- RESID 111 (Q): -6.521 -0.633 -0.764 0.917 0.231 ----- RESID 112 (V): 1.607 -0.433 -1.350 0.820 -1.764 ----- RESID 113 (Y): 2.354 -0.256 -0.941 -0.487 0.602 ----- RESID 114 (L): -5.679 0.064 0.795 -1.565 -0.675 ----- RESID 115 (N): 1.998 0.082 0.085 -1.584 0.559 ----- RESID 116 (G): 2.645 ----- -0.934 -0.448 ----- ----- RESID 117 (E): -1.930 -0.053 -0.416 -0.394 -0.663 ----- RESID 118 (F): -0.938 -0.594 0.622 0.719 -0.758 ----- RESID 119 (V): 1.503 -0.526 -0.355 -0.096 -1.762 ----- RESID 120 (G): -4.495 ----- ----- -1.245 ----- ----- RESID 121 (G): 0.650 ----- -1.613 -0.077 ----- ----- RESID 122 (C): 0.280 -0.536 -1.154 0.878 -0.531 ----- RESID 123 (D): -2.309 -0.148 1.240 0.380 -1.250 ----- RESID 124 (I): 0.265 -0.080 -0.904 0.632 -0.318 ----- RESID 125 (L): 0.736 -0.213 0.367 -1.073 -0.879 ----- RESID 126 (L): 1.901 -0.188 0.980 1.265 -0.015 ----- RESID 127 (Q): 2.204 -0.285 0.178 1.105 -1.135 ----- RESID 128 (M): -1.284 0.225 0.713 -1.242 0.957 ----- RESID 129 (H): 2.862 -0.055 -0.750 -0.801 1.273 ----- RESID 130 (Q): -0.734 -0.320 -0.139 0.361 -1.033 ----- RESID 131 (N): -3.492 0.020 0.334 -1.360 -1.176 ----- RESID 132 (G): 0.318 ----- 0.207 -0.032 ----- ----- RESID 133 (D): 1.087 -0.184 0.826 0.431 -0.520 ----- RESID 134 (L): -0.134 -0.368 -0.764 0.149 -1.735 ----- RESID 135 (V): -2.726 -0.215 0.540 -0.200 -0.112 ----- RESID 136 (E): -0.785 -0.008 -0.264 -1.227 -0.248 ----- RESID 137 (E): -1.200 -0.216 0.318 -0.999 -0.698 ----- RESID 138 (L): -2.467 -0.040 0.276 -0.277 -2.580 ----- RESID 139 (K): 1.916 -0.150 1.647 0.154 -0.516 ----- RESID 140 (K): 0.921 -0.149 -0.719 -0.060 -0.480 ----- RESID 141 (L): -1.572 -0.007 -1.284 -1.761 0.436 ----- RESID 142 (G): -0.110 ----- -1.035 -0.547 ----- ----- RESID 143 (I): 0.124 0.048 -1.826 -1.704 0.108 ----- RESID 144 (H): 1.238 -0.313 -1.000 -1.520 -1.354 ----- RESID 145 (S): -1.154 -0.048 ----- -0.798 -2.377 ----- RESID 146 (A): 1.276 -0.107 -1.016 -1.309 -1.434 ----- RESID 147 (L): 0.256 -0.077 -0.991 -0.715 -0.803 ----- RESID 148 (L): -0.238 0.119 -1.019 -2.464 -0.032 ----- RESID 149 (D): 5.240 -0.223 -0.440 0.095 -0.838 ----- DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 110 Average Difference: 0.394 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 117 Average Difference: 0.152 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 114 Average Difference: 0.247 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 117 Average Difference: 0.418 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 104 Average Difference: 0.358 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.371 -0.011 RESID 2 (S): C 173.800 173.800 173.043 0.757 RESID 2 (S): CA 58.000 58.000 58.114 -0.114 RESID 2 (S): CB 63.100 63.100 65.593 -2.493 RESID 3 (F): N 122.000 122.000 120.382 1.618 RESID 3 (F): HA 4.610 4.610 4.766 -0.156 RESID 3 (F): C 175.300 175.300 175.111 0.189 RESID 3 (F): CA 57.300 57.300 56.067 1.233 RESID 3 (F): CB 39.300 39.300 38.518 0.782 RESID 4 (T): N 116.900 116.900 110.978 5.922 RESID 4 (T): HA 4.180 4.180 4.724 -0.544 RESID 4 (T): C 173.800 173.800 174.358 -0.558 RESID 4 (T): CA 61.000 61.000 59.954 1.046 RESID 4 (T): CB 69.300 69.300 71.780 -2.480 RESID 36 (A): N 123.600 123.600 123.453 0.147 RESID 36 (A): HA 4.230 4.230 4.106 0.124 RESID 36 (A): C 178.100 178.100 178.011 0.089 RESID 36 (A): CA 52.000 52.000 53.302 -1.302 RESID 36 (A): CB 18.700 18.700 19.575 -0.875 RESID 37 (G): N 108.200 108.200 105.160 3.040 RESID 37 (G): C 174.500 174.500 173.230 1.270 RESID 37 (G): CA 44.800 44.800 44.764 0.036 RESID 38 (G): N 108.200 108.200 107.629 0.571 RESID 38 (G): C 174.500 174.500 174.078 0.422 RESID 38 (G): CA 44.700 44.700 45.354 -0.654 RESID 39 (G): N 108.600 108.600 106.729 1.871 RESID 39 (G): C 174.100 174.100 174.588 -0.488 RESID 39 (G): CA 44.800 44.800 44.982 -0.182 RESID 40 (G): N 107.700 107.700 106.852 0.848 RESID 40 (G): C 174.100 174.100 173.244 0.856 RESID 40 (G): CA 44.700 44.700 44.895 -0.195 RESID 41 (S): N 115.700 115.700 113.047 2.653 RESID 41 (S): HA 4.220 4.220 4.046 0.174 RESID 41 (S): C 174.800 174.800 175.331 -0.531 RESID 41 (S): CA 58.400 58.400 58.245 0.155 RESID 41 (S): CB 63.100 63.100 63.757 -0.657 RESID 42 (A): N 124.700 124.700 123.487 1.213 RESID 42 (A): HA 3.950 3.950 4.189 -0.239 RESID 42 (A): C 178.800 178.800 178.936 -0.136 RESID 42 (A): CA 54.700 54.700 55.162 -0.462 RESID 42 (A): CB 17.700 17.700 18.881 -1.181 RESID 43 (E): N 116.700 116.700 117.647 -0.947 RESID 43 (E): HA 3.950 3.950 3.930 0.020 RESID 43 (E): C 178.800 178.800 178.560 0.240 RESID 43 (E): CA 58.500 58.500 58.907 -0.407 RESID 43 (E): CB 28.600 28.600 28.846 -0.246 RESID 44 (Q): N 119.400 119.400 120.283 -0.883 RESID 44 (Q): HA 3.970 3.970 4.137 -0.167 RESID 44 (Q): C 178.200 178.200 178.328 -0.128 RESID 44 (Q): CA 57.600 57.600 58.172 -0.572 RESID 44 (Q): CB 28.100 28.100 28.680 -0.580 RESID 45 (L): N 121.700 121.700 120.478 1.222 RESID 45 (L): HA 3.570 3.570 3.744 -0.174 RESID 45 (L): C 177.300 177.300 178.846 -1.546 RESID 45 (L): CA 56.500 56.500 57.710 -1.210 RESID 45 (L): CB 39.500 39.500 40.494 -0.994 RESID 46 (D): N 118.000 118.000 119.326 -1.326 RESID 46 (D): HA 4.030 4.030 4.321 -0.291 RESID 46 (D): C 176.800 176.800 177.830 -1.030 RESID 46 (D): CA 56.600 56.600 57.630 -1.030 RESID 46 (D): CB 41.600 41.600 40.970 0.630 RESID 47 (A): N 116.100 116.100 121.392 -5.292 RESID 47 (A): HA 3.890 3.890 4.306 -0.416 RESID 47 (A): C 180.300 180.300 178.970 1.330 RESID 47 (A): CA 54.000 54.000 54.393 -0.393 RESID 47 (A): CB 17.400 17.400 18.588 -1.188 RESID 48 (L): N 117.800 117.800 118.469 -0.669 RESID 48 (L): HA 3.840 3.840 3.999 -0.159 RESID 48 (L): C 180.100 180.100 179.225 0.875 RESID 48 (L): CA 57.400 57.400 57.664 -0.264 RESID 48 (L): CB 41.900 41.900 42.467 -0.567 RESID 49 (V): N 112.100 112.100 114.317 -2.217 RESID 49 (V): HA 3.880 3.880 3.861 0.019 RESID 49 (V): C 176.000 176.000 177.223 -1.223 RESID 49 (V): CA 64.200 64.200 64.963 -0.763 RESID 49 (V): CB 31.000 31.000 31.134 -0.134 RESID 50 (K): N 115.400 115.400 118.449 -3.049 RESID 50 (K): HA 4.160 4.160 4.439 -0.279 RESID 50 (K): C 177.900 177.900 176.400 1.500 RESID 50 (K): CA 56.200 56.200 55.576 0.624 RESID 50 (K): CB 32.400 32.400 31.863 0.537 RESID 51 (K): N 119.000 119.000 117.938 1.062 RESID 51 (K): HA 3.920 3.920 4.191 -0.271 RESID 51 (K): C 174.700 174.700 176.531 -1.831 RESID 51 (K): CA 58.000 58.000 58.311 -0.311 RESID 51 (K): CB 32.300 32.300 32.853 -0.554 RESID 52 (D): N 113.400 113.400 117.047 -3.647 RESID 52 (D): HA 4.990 4.990 4.882 0.108 RESID 52 (D): C 174.400 174.400 174.925 -0.525 RESID 52 (D): CA 51.800 51.800 52.448 -0.648 RESID 52 (D): CB 45.600 45.600 44.179 1.421 RESID 53 (K): N 119.500 119.500 118.757 0.743 RESID 53 (K): HA 4.010 4.010 4.154 -0.144 RESID 53 (K): C 176.100 176.100 175.817 0.283 RESID 53 (K): CA 59.800 59.800 57.566 2.234 RESID 53 (K): CB 32.600 32.600 32.199 0.401 RESID 54 (V): N 117.700 117.700 118.997 -1.297 RESID 54 (V): HA 4.620 4.620 4.780 -0.160 RESID 54 (V): C 173.700 173.700 174.082 -0.382 RESID 54 (V): CA 60.900 60.900 60.340 0.560 RESID 54 (V): CB 32.300 32.300 31.836 0.464 RESID 55 (V): N 127.100 127.100 127.839 -0.739 RESID 55 (V): HA 4.950 4.950 4.948 0.002 RESID 55 (V): C 174.400 174.400 175.140 -0.740 RESID 55 (V): CA 60.600 60.600 60.652 -0.052 RESID 55 (V): CB 35.200 35.200 32.642 2.558 RESID 56 (V): N 119.700 119.700 127.483 -7.783 RESID 56 (V): HA 5.440 5.440 5.093 0.347 RESID 56 (V): C 173.400 173.400 174.668 -1.268 RESID 56 (V): CA 58.000 58.000 60.824 -2.824 RESID 56 (V): CB 34.800 34.800 34.836 -0.036 RESID 57 (F): N 122.400 122.400 124.252 -1.852 RESID 57 (F): HA 5.210 5.210 5.113 0.097 RESID 57 (F): C 174.800 174.800 174.027 0.773 RESID 57 (F): CA 56.400 56.400 57.514 -1.114 RESID 57 (F): CB 40.700 40.700 41.426 -0.726 RESID 58 (L): N 120.500 120.500 120.429 0.071 RESID 58 (L): HA 4.700 4.700 4.998 -0.298 RESID 58 (L): C 175.500 175.500 175.525 -0.025 RESID 58 (L): CA 53.000 53.000 54.051 -1.051 RESID 58 (L): CB 45.100 45.100 45.796 -0.696 RESID 59 (K): N 117.800 117.800 119.588 -1.788 RESID 59 (K): HA 4.350 4.350 4.559 -0.209 RESID 59 (K): C 175.200 175.200 175.788 -0.588 RESID 59 (K): CA 56.100 56.100 56.036 0.064 RESID 59 (K): CB 31.300 31.300 30.680 0.620 RESID 60 (G): N 114.800 114.800 109.912 4.888 RESID 60 (G): C 170.300 170.300 172.309 -2.009 RESID 60 (G): CA 43.900 43.900 45.817 -1.917 RESID 61 (T): N 107.800 107.800 110.167 -2.367 RESID 61 (T): HA 4.740 4.740 4.956 -0.216 RESID 61 (T): C 173.100 173.100 173.759 -0.659 RESID 61 (T): CA 57.400 57.400 59.379 -1.979 RESID 61 (T): CB 68.800 68.800 70.332 -1.532 RESID 62 (P): HA 3.970 3.970 4.393 -0.423 RESID 62 (P): C 177.200 177.200 176.966 0.234 RESID 62 (P): CA 64.900 64.900 64.760 0.140 RESID 62 (P): CB 31.100 31.100 31.971 -0.871 RESID 63 (E): N 111.900 111.900 116.432 -4.532 RESID 63 (E): HA 3.940 3.940 4.352 -0.412 RESID 63 (E): C 176.500 176.500 176.565 -0.065 RESID 63 (E): CA 58.100 58.100 57.102 0.998 RESID 63 (E): CB 29.200 29.200 29.982 -0.782 RESID 64 (Q): N 117.700 117.700 118.341 -0.641 RESID 64 (Q): HA 4.480 4.480 4.776 -0.296 RESID 64 (Q): C 171.500 171.500 173.956 -2.456 RESID 64 (Q): CA 52.400 52.400 52.378 0.022 RESID 64 (Q): CB 29.100 29.100 30.149 -1.049 RESID 65 (P): HA 4.550 4.550 4.670 -0.120 RESID 65 (P): C 177.900 177.900 178.166 -0.266 RESID 65 (P): CA 63.000 63.000 62.930 0.070 RESID 65 (P): CB 31.700 31.700 30.527 1.173 RESID 66 (Q): N 119.700 119.700 123.100 -3.400 RESID 66 (Q): HA 4.500 4.500 4.008 0.492 RESID 66 (Q): C 174.400 174.400 175.538 -1.138 RESID 66 (Q): CA 54.600 54.600 58.707 -4.107 RESID 66 (Q): CB 29.100 29.100 27.690 1.410 RESID 67 (C): N 116.700 116.700 118.906 -2.206 RESID 67 (C): HA 4.700 4.700 4.619 0.081 RESID 67 (C): C 176.500 176.500 175.223 1.277 RESID 67 (C): CA 58.700 58.700 58.261 0.439 RESID 67 (C): CB 32.800 32.800 26.916 5.884 RESID 68 (G): C 176.500 176.500 175.645 0.855 RESID 68 (G): CA 45.900 45.900 46.846 -0.946 RESID 69 (F): N 125.800 125.800 121.689 4.111 RESID 69 (F): HA 4.710 4.710 4.351 0.359 RESID 69 (F): C 178.300 178.300 177.366 0.934 RESID 69 (F): CA 59.900 59.900 59.270 0.631 RESID 69 (F): CB 37.900 37.900 38.518 -0.618 RESID 70 (S): N 124.200 124.200 114.872 9.328 RESID 70 (S): HA 3.980 3.980 4.130 -0.150 RESID 70 (S): CA 63.800 63.800 61.717 2.083 RESID 70 (S): CB 62.000 62.000 63.048 -1.048 RESID 71 (N): N 118.500 118.500 120.089 -1.589 RESID 71 (N): HA 4.150 4.150 4.588 -0.438 RESID 71 (N): C 175.800 175.800 176.506 -0.706 RESID 71 (N): CA 56.400 56.400 55.733 0.667 RESID 71 (N): CB 38.800 38.800 38.598 0.202 RESID 72 (A): N 119.900 119.900 122.905 -3.005 RESID 72 (A): HA 3.980 3.980 3.992 -0.012 RESID 72 (A): C 179.700 179.700 179.601 0.099 RESID 72 (A): CA 54.800 54.800 55.180 -0.380 RESID 72 (A): CB 17.700 17.700 17.997 -0.297 RESID 73 (V): N 115.700 115.700 114.151 1.549 RESID 73 (V): HA 3.340 3.340 3.728 -0.388 RESID 73 (V): C 176.300 176.300 177.160 -0.860 RESID 73 (V): CA 66.200 66.200 65.369 0.831 RESID 73 (V): CB 31.100 31.100 30.750 0.350 RESID 74 (V): N 118.100 118.100 121.391 -3.291 RESID 74 (V): HA 3.330 3.330 3.604 -0.274 RESID 74 (V): C 178.800 178.800 178.347 0.453 RESID 74 (V): CA 66.100 66.100 65.896 0.204 RESID 74 (V): CB 31.100 31.100 30.819 0.281 RESID 75 (Q): N 119.000 119.000 119.808 -0.808 RESID 75 (Q): HA 3.910 3.910 3.979 -0.069 RESID 75 (Q): C 178.500 178.500 178.821 -0.321 RESID 75 (Q): CA 57.900 57.900 59.235 -1.335 RESID 75 (Q): CB 27.100 27.100 28.302 -1.202 RESID 76 (I): N 120.600 120.600 120.399 0.201 RESID 76 (I): HA 3.320 3.320 3.367 -0.047 RESID 76 (I): C 177.600 177.600 178.350 -0.750 RESID 76 (I): CA 64.700 64.700 65.254 -0.554 RESID 76 (I): CB 36.900 36.900 37.556 -0.656 RESID 77 (L): N 117.800 117.800 120.065 -2.265 RESID 77 (L): HA 3.730 3.730 3.938 -0.208 RESID 77 (L): C 178.400 178.400 179.103 -0.703 RESID 77 (L): CA 58.100 58.100 58.586 -0.486 RESID 77 (L): CB 39.400 39.400 41.487 -2.087 RESID 78 (R): N 118.800 118.800 119.473 -0.673 RESID 78 (R): HA 4.080 4.080 4.255 -0.175 RESID 78 (R): C 180.800 180.800 179.463 1.337 RESID 78 (R): CA 58.900 58.900 58.960 -0.060 RESID 78 (R): CB 29.300 29.300 29.689 -0.389 RESID 79 (L): N 123.200 123.200 121.310 1.890 RESID 79 (L): HA 3.890 3.890 4.057 -0.167 RESID 79 (L): C 178.200 178.200 178.366 -0.166 RESID 79 (L): CA 57.500 57.500 57.342 0.158 RESID 79 (L): CB 41.500 41.500 41.916 -0.416 RESID 80 (H): N 112.200 112.200 114.006 -1.806 RESID 80 (H): HA 4.100 4.100 4.535 -0.435 RESID 80 (H): C 176.000 176.000 176.627 -0.627 RESID 80 (H): CA 58.000 58.000 57.729 0.271 RESID 80 (H): CB 31.700 31.700 30.168 1.532 RESID 81 (G): N 111.700 111.700 107.375 4.325 RESID 81 (G): C 174.000 174.000 174.153 -0.153 RESID 81 (G): CA 45.600 45.600 45.450 0.150 RESID 82 (V): N 120.400 120.400 123.014 -2.614 RESID 82 (V): HA 3.810 3.810 4.261 -0.451 RESID 82 (V): C 174.800 174.800 175.331 -0.531 RESID 82 (V): CA 62.200 62.200 61.993 0.207 RESID 82 (V): CB 29.700 29.700 31.669 -1.969 RESID 83 (R): N 126.600 126.600 125.394 1.206 RESID 83 (R): HA 4.360 4.360 4.429 -0.069 RESID 83 (R): C 176.000 176.000 176.002 -0.002 RESID 83 (R): CA 55.600 55.600 56.060 -0.460 RESID 83 (R): CB 31.100 31.100 31.240 -0.140 RESID 84 (D): N 118.400 118.400 120.595 -2.195 RESID 84 (D): HA 4.550 4.550 4.525 0.025 RESID 84 (D): C 174.200 174.200 175.309 -1.109 RESID 84 (D): CA 53.000 53.000 52.995 0.005 RESID 84 (D): CB 40.000 40.000 39.941 0.059 RESID 85 (Y): N 116.200 116.200 117.036 -0.836 RESID 85 (Y): HA 4.750 4.750 5.040 -0.290 RESID 85 (Y): C 173.100 173.100 175.807 -2.707 RESID 85 (Y): CA 55.000 55.000 56.518 -1.518 RESID 85 (Y): CB 39.200 39.200 38.968 0.232 RESID 86 (A): N 125.000 125.000 123.161 1.839 RESID 86 (A): HA 4.220 4.220 4.711 -0.491 RESID 86 (A): C 174.300 174.300 175.775 -1.475 RESID 86 (A): CA 50.800 50.800 50.652 0.148 RESID 86 (A): CB 20.400 20.400 20.625 -0.225 RESID 87 (A): N 124.400 124.400 128.839 -4.439 RESID 87 (A): HA 5.170 5.170 4.665 0.505 RESID 87 (A): C 175.400 175.400 176.113 -0.713 RESID 87 (A): CA 48.900 48.900 51.120 -2.220 RESID 87 (A): CB 21.400 21.400 19.532 1.868 RESID 88 (Y): N 121.100 121.100 124.028 -2.928 RESID 88 (Y): HA 4.490 4.490 4.422 0.068 RESID 88 (Y): C 174.100 174.100 175.103 -1.003 RESID 88 (Y): CA 56.900 56.900 57.319 -0.419 RESID 88 (Y): CB 40.200 40.200 39.883 0.317 RESID 89 (N): N 122.300 122.300 124.252 -1.952 RESID 89 (N): HA 5.190 5.190 5.225 -0.035 RESID 89 (N): C 178.000 178.000 175.898 2.102 RESID 89 (N): CA 50.800 50.800 52.777 -1.977 RESID 89 (N): CB 38.000 38.000 39.060 -1.060 RESID 90 (V): N 117.900 117.900 121.126 -3.226 RESID 90 (V): HA 4.180 4.180 4.269 -0.089 RESID 90 (V): C 176.700 176.700 175.401 1.299 RESID 90 (V): CA 62.200 62.200 62.547 -0.347 RESID 90 (V): CB 30.500 30.500 31.056 -0.556 RESID 91 (L): N 118.900 118.900 120.395 -1.495 RESID 91 (L): HA 4.060 4.060 4.196 -0.136 RESID 91 (L): C 177.500 177.500 178.290 -0.790 RESID 91 (L): CA 56.000 56.000 57.126 -1.126 RESID 91 (L): CB 40.400 40.400 41.778 -1.378 RESID 92 (D): N 115.500 115.500 118.118 -2.618 RESID 92 (D): HA 4.670 4.670 4.538 0.132 RESID 92 (D): C 175.500 175.500 176.275 -0.775 RESID 92 (D): CA 54.100 54.100 56.184 -2.084 RESID 92 (D): CB 41.000 41.000 41.580 -0.580 RESID 93 (D): N 115.000 115.000 118.824 -3.824 RESID 93 (D): HA 5.030 5.030 5.088 -0.058 RESID 93 (D): C 172.800 172.800 175.092 -2.292 RESID 93 (D): CA 50.500 50.500 51.632 -1.132 RESID 93 (D): CB 41.900 41.900 42.037 -0.137 RESID 94 (P): HA 4.270 4.270 4.359 -0.089 RESID 94 (P): C 179.300 179.300 178.290 1.010 RESID 94 (P): CA 64.100 64.100 64.764 -0.664 RESID 94 (P): CB 31.800 31.800 32.316 -0.516 RESID 95 (E): N 118.600 118.600 119.351 -0.751 RESID 95 (E): HA 4.040 4.040 4.077 -0.037 RESID 95 (E): C 179.500 179.500 178.960 0.540 RESID 95 (E): CA 58.600 58.600 59.602 -1.002 RESID 95 (E): CB 28.600 28.600 28.530 0.070 RESID 96 (L): N 123.800 123.800 120.275 3.525 RESID 96 (L): HA 3.890 3.890 4.070 -0.180 RESID 96 (L): C 177.200 177.200 179.010 -1.810 RESID 96 (L): CA 57.100 57.100 57.358 -0.258 RESID 96 (L): CB 41.300 41.300 41.778 -0.478 RESID 97 (R): N 117.900 117.900 119.360 -1.460 RESID 97 (R): HA 3.540 3.540 3.881 -0.341 RESID 97 (R): C 176.400 176.400 178.271 -1.871 RESID 97 (R): CA 59.900 59.900 60.042 -0.142 RESID 97 (R): CB 30.400 30.400 29.983 0.417 RESID 98 (Q): N 114.400 114.400 118.363 -3.963 RESID 98 (Q): HA 3.820 3.820 4.076 -0.256 RESID 98 (Q): C 177.500 177.500 178.403 -0.903 RESID 98 (Q): CA 56.900 56.900 58.853 -1.953 RESID 98 (Q): CB 28.000 28.000 28.511 -0.511 RESID 99 (G): N 107.700 107.700 107.957 -0.257 RESID 99 (G): C 176.700 176.700 176.195 0.505 RESID 99 (G): CA 46.500 46.500 47.270 -0.770 RESID 100 (I): N 120.900 120.900 122.228 -1.328 RESID 100 (I): HA 3.980 3.980 3.930 0.050 RESID 100 (I): C 176.800 176.800 177.376 -0.576 RESID 100 (I): CA 60.500 60.500 61.221 -0.721 RESID 100 (I): CB 37.500 37.500 38.145 -0.645 RESID 101 (K): N 124.600 124.600 121.180 3.420 RESID 101 (K): HA 4.080 4.080 4.294 -0.214 RESID 101 (K): C 178.900 178.900 178.912 -0.012 RESID 101 (K): CA 58.700 58.700 59.794 -1.095 RESID 101 (K): CB 31.800 31.800 32.230 -0.430 RESID 102 (D): N 118.700 118.700 119.435 -0.735 RESID 102 (D): HA 4.250 4.250 4.489 -0.239 RESID 102 (D): C 177.700 177.700 178.810 -1.110 RESID 102 (D): CA 56.200 56.200 56.928 -0.728 RESID 102 (D): CB 39.700 39.700 40.868 -1.168 RESID 103 (Y): N 120.300 120.300 120.791 -0.491 RESID 103 (Y): HA 4.060 4.060 4.287 -0.227 RESID 103 (Y): C 176.600 176.600 177.340 -0.740 RESID 103 (Y): CA 60.500 60.500 60.589 -0.089 RESID 103 (Y): CB 39.900 39.900 38.759 1.141 RESID 104 (S): N 110.900 110.900 113.354 -2.454 RESID 104 (S): HA 3.900 3.900 4.404 -0.504 RESID 104 (S): C 174.600 174.600 174.946 -0.346 RESID 104 (S): CA 57.700 57.700 58.101 -0.401 RESID 104 (S): CB 63.900 63.900 63.820 0.080 RESID 105 (N): N 117.900 117.900 117.918 -0.018 RESID 105 (N): HA 4.200 4.200 4.625 -0.425 RESID 105 (N): C 173.200 173.200 174.385 -1.185 RESID 105 (N): CA 53.800 53.800 55.001 -1.201 RESID 105 (N): CB 37.200 37.200 38.139 -0.939 RESID 106 (W): N 120.600 120.600 118.329 2.271 RESID 106 (W): HA 5.080 5.080 5.056 0.024 RESID 106 (W): C 175.400 175.400 174.702 0.698 RESID 106 (W): CA 53.500 53.500 55.107 -1.607 RESID 106 (W): CB 31.000 31.000 31.656 -0.656 RESID 107 (P): HA 4.170 4.170 4.432 -0.262 RESID 107 (P): C 175.900 175.900 176.301 -0.401 RESID 107 (P): CA 63.700 63.700 64.999 -1.299 RESID 107 (P): CB 31.600 31.600 32.001 -0.401 RESID 108 (T): N 110.500 110.500 112.063 -1.563 RESID 108 (T): HA 4.300 4.300 4.513 -0.213 RESID 108 (T): C 171.400 171.400 173.083 -1.683 RESID 108 (T): CA 60.400 60.400 61.818 -1.418 RESID 108 (T): CB 70.400 70.400 69.593 0.807 RESID 109 (I): N 123.100 123.100 125.392 -2.292 RESID 109 (I): HA 4.260 4.260 4.546 -0.286 RESID 109 (I): C 175.000 175.000 173.349 1.651 RESID 109 (I): CA 55.900 55.900 57.155 -1.255 RESID 109 (I): CB 40.100 40.100 40.821 -0.721 RESID 110 (P): HA 5.340 5.340 4.997 0.343 RESID 110 (P): C 175.600 175.600 175.240 0.360 RESID 110 (P): CA 61.500 61.500 62.002 -0.502 RESID 110 (P): CB 37.500 37.500 33.150 4.350 RESID 111 (Q): N 114.700 114.700 117.683 -2.983 RESID 111 (Q): HA 4.930 4.930 5.282 -0.352 RESID 111 (Q): C 174.100 174.100 174.424 -0.324 RESID 111 (Q): CA 55.400 55.400 54.536 0.864 RESID 111 (Q): CB 33.900 33.900 33.004 0.896 RESID 112 (V): N 121.000 121.000 118.697 2.303 RESID 112 (V): HA 4.780 4.780 5.174 -0.394 RESID 112 (V): C 172.300 172.300 173.293 -0.993 RESID 112 (V): CA 61.200 61.200 59.947 1.253 RESID 112 (V): CB 33.500 33.500 35.152 -1.652 RESID 113 (Y): N 128.400 128.400 124.589 3.811 RESID 113 (Y): HA 4.970 4.970 5.278 -0.308 RESID 113 (Y): C 173.800 173.800 174.353 -0.553 RESID 113 (Y): CA 56.700 56.700 56.348 0.352 RESID 113 (Y): CB 41.000 41.000 41.145 -0.145 RESID 114 (L): N 117.900 117.900 123.754 -5.854 RESID 114 (L): HA 5.330 5.330 5.176 0.154 RESID 114 (L): C 178.300 178.300 177.575 0.725 RESID 114 (L): CA 52.100 52.100 53.713 -1.613 RESID 114 (L): CB 43.300 43.300 43.661 -0.361 RESID 115 (N): N 125.000 125.000 123.755 1.245 RESID 115 (N): HA 4.500 4.500 4.425 0.075 RESID 115 (N): C 175.500 175.500 175.426 0.074 RESID 115 (N): CA 52.700 52.700 54.262 -1.562 RESID 115 (N): CB 38.700 38.700 37.990 0.710 RESID 116 (G): N 105.000 105.000 102.242 2.758 RESID 116 (G): C 172.900 172.900 173.197 -0.297 RESID 116 (G): CA 45.100 45.100 45.679 -0.580 RESID 117 (E): N 118.900 118.900 119.417 -0.517 RESID 117 (E): HA 4.750 4.750 4.900 -0.150 RESID 117 (E): C 174.700 174.700 174.884 -0.184 RESID 117 (E): CA 54.000 54.000 54.097 -0.097 RESID 117 (E): CB 31.600 31.600 33.062 -1.462 RESID 118 (F): N 124.400 124.400 125.265 -0.865 RESID 118 (F): HA 3.190 3.190 4.577 -1.387 RESID 118 (F): C 175.500 175.500 174.832 0.668 RESID 118 (F): CA 57.500 57.500 57.806 -0.306 RESID 118 (F): CB 38.100 38.100 39.816 -1.716 RESID 119 (V): N 126.900 126.900 125.380 1.520 RESID 119 (V): HA 3.710 3.710 4.103 -0.393 RESID 119 (V): C 174.200 174.200 174.355 -0.155 RESID 119 (V): CA 61.900 61.900 62.196 -0.296 RESID 119 (V): CB 32.400 32.400 34.137 -1.737 RESID 120 (G): N 101.400 101.400 105.651 -4.251 RESID 120 (G): CA 44.100 44.100 45.006 -0.906 RESID 121 (G): N 106.300 106.300 106.014 0.286 RESID 121 (G): C 173.100 173.100 174.924 -1.824 RESID 121 (G): CA 43.200 43.200 43.592 -0.391 RESID 122 (C): N 119.400 119.400 119.200 0.200 RESID 122 (C): HA 3.660 3.660 4.087 -0.427 RESID 122 (C): C 174.800 174.800 176.156 -1.356 RESID 122 (C): CA 61.800 61.800 61.711 0.089 RESID 122 (C): CB 26.600 26.600 26.791 -0.191 RESID 123 (D): N 117.700 117.700 119.757 -2.057 RESID 123 (D): HA 4.240 4.240 4.465 -0.225 RESID 123 (D): C 179.100 179.100 177.908 1.192 RESID 123 (D): CA 57.700 57.700 57.002 0.698 RESID 123 (D): CB 39.200 39.200 41.029 -1.829 RESID 124 (I): N 120.700 120.700 120.401 0.299 RESID 124 (I): HA 3.720 3.720 3.765 -0.045 RESID 124 (I): C 177.200 177.200 177.943 -0.743 RESID 124 (I): CA 63.100 63.100 62.933 0.167 RESID 124 (I): CB 37.000 37.000 37.260 -0.260 RESID 125 (L): N 122.000 122.000 121.299 0.701 RESID 125 (L): HA 3.830 3.830 3.953 -0.123 RESID 125 (L): C 178.800 178.800 178.481 0.319 RESID 125 (L): CA 57.400 57.400 58.392 -0.991 RESID 125 (L): CB 40.800 40.800 41.517 -0.717 RESID 126 (L): N 118.200 118.200 117.152 1.048 RESID 126 (L): HA 3.960 3.960 4.015 -0.055 RESID 126 (L): C 179.100 179.100 178.841 0.259 RESID 126 (L): CA 57.800 57.800 57.673 0.127 RESID 126 (L): CB 40.800 40.800 40.815 -0.015 RESID 127 (Q): N 119.900 119.900 118.380 1.520 RESID 127 (Q): HA 3.970 3.970 4.060 -0.090 RESID 127 (Q): C 178.200 178.200 178.595 -0.395 RESID 127 (Q): CA 59.000 59.000 58.360 0.640 RESID 127 (Q): CB 27.900 27.900 28.392 -0.492 RESID 128 (M): N 117.500 117.500 117.624 -0.124 RESID 128 (M): HA 4.360 4.360 4.546 -0.186 RESID 128 (M): C 179.600 179.600 179.080 0.520 RESID 128 (M): CA 57.800 57.800 58.475 -0.675 RESID 128 (M): CB 33.500 33.500 32.839 0.661 RESID 129 (H): N 122.300 122.300 120.212 2.088 RESID 129 (H): HA 4.350 4.350 4.399 -0.049 RESID 129 (H): C 177.000 177.000 177.638 -0.638 RESID 129 (H): CA 59.200 59.200 60.101 -0.901 RESID 129 (H): CB 31.100 31.100 29.879 1.221 RESID 130 (Q): N 116.700 116.700 116.854 -0.154 RESID 130 (Q): HA 3.760 3.760 4.118 -0.358 RESID 130 (Q): C 177.600 177.600 177.301 0.299 RESID 130 (Q): CA 57.800 57.800 57.252 0.548 RESID 130 (Q): CB 28.300 28.300 29.158 -0.858 RESID 131 (N): N 114.200 114.200 117.612 -3.412 RESID 131 (N): HA 4.620 4.620 4.664 -0.044 RESID 131 (N): C 176.600 176.600 176.345 0.255 RESID 131 (N): CA 52.300 52.300 53.800 -1.500 RESID 131 (N): CB 38.000 38.000 40.413 -2.413 RESID 132 (G): N 106.600 106.600 108.997 -2.397 RESID 132 (G): C 175.300 175.300 175.174 0.126 RESID 132 (G): CA 45.200 45.200 44.939 0.261 RESID 133 (D): N 122.900 122.900 122.652 0.248 RESID 133 (D): HA 4.370 4.370 4.569 -0.199 RESID 133 (D): C 178.700 178.700 177.557 1.143 RESID 133 (D): CA 56.700 56.700 56.047 0.653 RESID 133 (D): CB 40.000 40.000 40.472 -0.472 RESID 134 (L): N 118.900 118.900 119.255 -0.355 RESID 134 (L): HA 3.780 3.780 4.060 -0.280 RESID 134 (L): C 177.300 177.300 178.008 -0.708 RESID 134 (L): CA 57.300 57.300 57.156 0.144 RESID 134 (L): CB 40.000 40.000 41.556 -1.556 RESID 135 (V): N 116.600 116.600 118.882 -2.282 RESID 135 (V): HA 3.400 3.400 3.657 -0.257 RESID 135 (V): C 178.300 178.300 177.769 0.531 RESID 135 (V): CA 66.800 66.800 66.905 -0.105 RESID 135 (V): CB 31.200 31.200 31.527 -0.327 RESID 136 (E): N 118.600 118.600 119.039 -0.439 RESID 136 (E): HA 4.020 4.020 4.021 -0.001 RESID 136 (E): C 178.800 178.800 179.030 -0.230 RESID 136 (E): CA 58.000 58.000 59.068 -1.068 RESID 136 (E): CB 28.500 28.500 28.936 -0.437 RESID 137 (E): N 119.500 119.500 120.420 -0.920 RESID 137 (E): HA 3.890 3.890 4.042 -0.152 RESID 137 (E): C 179.500 179.500 178.923 0.577 RESID 137 (E): CA 58.000 58.000 58.821 -0.821 RESID 137 (E): CB 28.600 28.600 29.241 -0.641 RESID 138 (L): N 117.400 117.400 119.568 -2.168 RESID 138 (L): HA 3.890 3.890 3.946 -0.056 RESID 138 (L): C 179.200 179.200 178.930 0.270 RESID 138 (L): CA 57.500 57.500 57.582 -0.082 RESID 138 (L): CB 39.300 39.300 41.858 -2.558 RESID 139 (K): N 121.100 121.100 117.858 3.242 RESID 139 (K): HA 3.850 3.850 4.079 -0.229 RESID 139 (K): C 180.900 180.900 179.392 1.508 RESID 139 (K): CA 59.600 59.600 59.130 0.470 RESID 139 (K): CB 31.800 31.800 31.991 -0.191 RESID 140 (K): N 119.800 119.800 120.290 -0.490 RESID 140 (K): HA 3.940 3.940 4.088 -0.148 RESID 140 (K): C 177.600 177.600 177.598 0.002 RESID 140 (K): CA 58.700 58.700 58.740 -0.040 RESID 140 (K): CB 31.900 31.900 32.219 -0.319 RESID 141 (L): N 116.600 116.600 116.909 -0.309 RESID 141 (L): HA 4.320 4.320 4.529 -0.209 RESID 141 (L): C 176.400 176.400 177.657 -1.257 RESID 141 (L): CA 53.600 53.600 54.473 -0.873 RESID 141 (L): CB 42.000 42.000 41.390 0.610 RESID 142 (G): N 107.200 107.200 107.885 -0.685 RESID 142 (G): C 173.900 173.900 175.030 -1.130 RESID 142 (G): CA 45.000 45.000 45.962 -0.962 RESID 143 (I): N 121.600 121.600 120.362 1.238 RESID 143 (I): HA 4.020 4.020 3.997 0.023 RESID 143 (I): C 173.900 173.900 175.591 -1.691 RESID 143 (I): CA 60.000 60.000 61.420 -1.420 RESID 143 (I): CB 38.700 38.700 38.462 0.238 RESID 144 (H): N 128.000 128.000 126.755 1.245 RESID 144 (H): HA 4.340 4.340 4.600 -0.260 RESID 144 (H): C 173.800 173.800 174.923 -1.123 RESID 144 (H): CA 54.300 54.300 56.030 -1.730 RESID 144 (H): CB 28.600 28.600 30.339 -1.739 RESID 145 (S): N 121.400 121.400 123.197 -1.797 RESID 145 (S): HA 4.470 4.470 4.591 -0.121 RESID 145 (S): CA 57.800 57.800 58.330 -0.530 RESID 145 (S): CB 62.200 62.200 64.036 -1.836 RESID 146 (A): N 130.100 130.100 130.690 -0.590 RESID 146 (A): HA 4.180 4.180 4.348 -0.168 RESID 146 (A): C 178.100 178.100 177.695 0.405 RESID 146 (A): CA 52.900 52.900 53.762 -0.862 RESID 146 (A): CB 17.700 17.700 18.712 -1.012 RESID 147 (L): N 117.800 117.800 116.174 1.626 RESID 147 (L): HA 4.060 4.060 4.336 -0.276 RESID 147 (L): C 177.700 177.700 178.515 -0.815 RESID 147 (L): CA 55.100 55.100 54.650 0.450 RESID 147 (L): CB 40.400 40.400 41.973 -1.573 RESID 148 (L): N 120.100 120.100 121.878 -1.778 RESID 148 (L): HA 4.180 4.180 3.893 0.287 RESID 148 (L): C 176.500 176.500 177.451 -0.951 RESID 148 (L): CA 54.700 54.700 57.868 -3.168 RESID 148 (L): CB 42.000 42.000 42.009 -0.009 RESID 149 (D): N 121.900 121.900 116.429 5.471 RESID 149 (D): HA 4.600 4.600 4.778 -0.178 RESID 149 (D): C 174.800 174.800 175.625 -0.825 RESID 149 (D): CA 53.900 53.900 53.772 0.128 RESID 149 (D): CB 40.600 40.600 40.976 -0.376 N HA C CA CB H RESID 3 (F): 1.618 -0.156 0.189 1.233 0.782 ----- RESID 4 (T): 5.922 -0.544 -0.558 1.046 -2.480 ----- RESID 36 (A): 0.147 0.124 0.089 -1.302 -0.875 ----- RESID 37 (G): 3.040 ----- 1.270 0.036 ----- ----- RESID 38 (G): 0.571 ----- 0.422 -0.654 ----- ----- RESID 39 (G): 1.871 ----- -0.488 -0.182 ----- ----- RESID 40 (G): 0.848 ----- 0.856 -0.195 ----- ----- RESID 41 (S): 2.653 0.174 -0.531 0.155 -0.657 ----- RESID 42 (A): 1.213 -0.239 -0.136 -0.462 -1.181 ----- RESID 43 (E): -0.947 0.020 0.240 -0.407 -0.246 ----- RESID 44 (Q): -0.883 -0.167 -0.128 -0.572 -0.580 ----- RESID 45 (L): 1.222 -0.174 -1.546 -1.210 -0.994 ----- RESID 46 (D): -1.326 -0.291 -1.030 -1.030 0.630 ----- RESID 47 (A): -5.292 -0.416 1.330 -0.393 -1.188 ----- RESID 48 (L): -0.669 -0.159 0.875 -0.264 -0.567 ----- RESID 49 (V): -2.217 0.019 -1.223 -0.763 -0.134 ----- RESID 50 (K): -3.049 -0.279 1.500 0.624 0.537 ----- RESID 51 (K): 1.062 -0.271 -1.831 -0.311 -0.554 ----- RESID 52 (D): -3.647 0.108 -0.525 -0.648 1.421 ----- RESID 53 (K): 0.743 -0.144 0.283 2.234 0.401 ----- RESID 54 (V): -1.297 -0.160 -0.382 0.560 0.464 ----- RESID 55 (V): -0.739 0.002 -0.740 -0.052 2.558 ----- RESID 56 (V): -7.783 0.347 -1.268 -2.824 -0.036 ----- RESID 57 (F): -1.852 0.097 0.773 -1.114 -0.726 ----- RESID 58 (L): 0.071 -0.298 -0.025 -1.051 -0.696 ----- RESID 59 (K): -1.788 -0.209 -0.588 0.064 0.620 ----- RESID 60 (G): 4.888 ----- -2.009 -1.917 ----- ----- RESID 61 (T): -2.367 -0.216 -0.659 -1.979 -1.532 ----- RESID 62 (P): ----- -0.423 0.234 0.140 -0.871 ----- RESID 63 (E): -4.532 -0.412 -0.065 0.998 -0.782 ----- RESID 64 (Q): -0.641 -0.296 -2.456 0.022 -1.049 ----- RESID 65 (P): ----- -0.120 -0.266 0.070 1.173 ----- RESID 66 (Q): -3.400 0.492 -1.138 -4.107 1.410 ----- RESID 67 (C): -2.206 0.081 1.277 0.439 5.884 ----- RESID 68 (G): ----- ----- 0.855 -0.946 ----- ----- RESID 69 (F): 4.111 0.359 0.934 0.631 -0.618 ----- RESID 70 (S): 9.328 -0.150 ----- 2.083 -1.048 ----- RESID 71 (N): -1.589 -0.438 -0.706 0.667 0.202 ----- RESID 72 (A): -3.005 -0.012 0.099 -0.380 -0.297 ----- RESID 73 (V): 1.549 -0.388 -0.860 0.831 0.350 ----- RESID 74 (V): -3.291 -0.274 0.453 0.204 0.281 ----- RESID 75 (Q): -0.808 -0.069 -0.321 -1.335 -1.202 ----- RESID 76 (I): 0.201 -0.047 -0.750 -0.554 -0.656 ----- RESID 77 (L): -2.265 -0.208 -0.703 -0.486 -2.087 ----- RESID 78 (R): -0.673 -0.175 1.337 -0.060 -0.389 ----- RESID 79 (L): 1.890 -0.167 -0.166 0.158 -0.416 ----- RESID 80 (H): -1.806 -0.435 -0.627 0.271 1.532 ----- RESID 81 (G): 4.325 ----- -0.153 0.150 ----- ----- RESID 82 (V): -2.614 -0.451 -0.531 0.207 -1.969 ----- RESID 83 (R): 1.206 -0.069 -0.002 -0.460 -0.140 ----- RESID 84 (D): -2.195 0.025 -1.109 0.005 0.059 ----- RESID 85 (Y): -0.836 -0.290 -2.707 -1.518 0.232 ----- RESID 86 (A): 1.839 -0.491 -1.475 0.148 -0.225 ----- RESID 87 (A): -4.439 0.505 -0.713 -2.220 1.868 ----- RESID 88 (Y): -2.928 0.068 -1.003 -0.419 0.317 ----- RESID 89 (N): -1.952 -0.035 2.102 -1.977 -1.060 ----- RESID 90 (V): -3.226 -0.089 1.299 -0.347 -0.556 ----- RESID 91 (L): -1.495 -0.136 -0.790 -1.126 -1.378 ----- RESID 92 (D): -2.618 0.132 -0.775 -2.084 -0.580 ----- RESID 93 (D): -3.824 -0.058 -2.292 -1.132 -0.137 ----- RESID 94 (P): ----- -0.089 1.010 -0.664 -0.516 ----- RESID 95 (E): -0.751 -0.037 0.540 -1.002 0.070 ----- RESID 96 (L): 3.525 -0.180 -1.810 -0.258 -0.478 ----- RESID 97 (R): -1.460 -0.341 -1.871 -0.142 0.417 ----- RESID 98 (Q): -3.963 -0.256 -0.903 -1.953 -0.511 ----- RESID 99 (G): -0.257 ----- 0.505 -0.770 ----- ----- RESID 100 (I): -1.328 0.050 -0.576 -0.721 -0.645 ----- RESID 101 (K): 3.420 -0.214 -0.012 -1.095 -0.430 ----- RESID 102 (D): -0.735 -0.239 -1.110 -0.728 -1.168 ----- RESID 103 (Y): -0.491 -0.227 -0.740 -0.089 1.141 ----- RESID 104 (S): -2.454 -0.504 -0.346 -0.401 0.080 ----- RESID 105 (N): -0.018 -0.425 -1.185 -1.201 -0.939 ----- RESID 106 (W): 2.271 0.024 0.698 -1.607 -0.656 ----- RESID 107 (P): ----- -0.262 -0.401 -1.299 -0.401 ----- RESID 108 (T): -1.563 -0.213 -1.683 -1.418 0.807 ----- RESID 109 (I): -2.292 -0.286 1.651 -1.255 -0.721 ----- RESID 110 (P): ----- 0.343 0.360 -0.502 4.350 ----- RESID 111 (Q): -2.983 -0.352 -0.324 0.864 0.896 ----- RESID 112 (V): 2.303 -0.394 -0.993 1.253 -1.652 ----- RESID 113 (Y): 3.811 -0.308 -0.553 0.352 -0.145 ----- RESID 114 (L): -5.854 0.154 0.725 -1.613 -0.361 ----- RESID 115 (N): 1.245 0.075 0.074 -1.562 0.710 ----- RESID 116 (G): 2.758 ----- -0.297 -0.580 ----- ----- RESID 117 (E): -0.517 -0.150 -0.184 -0.097 -1.462 ----- RESID 118 (F): -0.865 -1.387 0.668 -0.306 -1.716 ----- RESID 119 (V): 1.520 -0.393 -0.155 -0.296 -1.737 ----- RESID 120 (G): -4.251 ----- ----- -0.906 ----- ----- RESID 121 (G): 0.286 ----- -1.824 -0.391 ----- ----- RESID 122 (C): 0.200 -0.427 -1.356 0.089 -0.191 ----- RESID 123 (D): -2.057 -0.225 1.192 0.698 -1.829 ----- RESID 124 (I): 0.299 -0.045 -0.743 0.167 -0.260 ----- RESID 125 (L): 0.701 -0.123 0.319 -0.991 -0.717 ----- RESID 126 (L): 1.048 -0.055 0.259 0.127 -0.015 ----- RESID 127 (Q): 1.520 -0.090 -0.395 0.640 -0.492 ----- RESID 128 (M): -0.124 -0.186 0.520 -0.675 0.661 ----- RESID 129 (H): 2.088 -0.049 -0.638 -0.901 1.221 ----- RESID 130 (Q): -0.154 -0.358 0.299 0.548 -0.858 ----- RESID 131 (N): -3.412 -0.044 0.255 -1.500 -2.413 ----- RESID 132 (G): -2.397 ----- 0.126 0.261 ----- ----- RESID 133 (D): 0.248 -0.199 1.143 0.653 -0.472 ----- RESID 134 (L): -0.355 -0.280 -0.708 0.144 -1.556 ----- RESID 135 (V): -2.282 -0.257 0.531 -0.105 -0.327 ----- RESID 136 (E): -0.439 -0.001 -0.230 -1.068 -0.437 ----- RESID 137 (E): -0.920 -0.152 0.577 -0.821 -0.641 ----- RESID 138 (L): -2.168 -0.056 0.270 -0.082 -2.558 ----- RESID 139 (K): 3.242 -0.229 1.508 0.470 -0.191 ----- RESID 140 (K): -0.490 -0.148 0.002 -0.040 -0.319 ----- RESID 141 (L): -0.309 -0.209 -1.257 -0.873 0.610 ----- RESID 142 (G): -0.685 ----- -1.130 -0.962 ----- ----- RESID 143 (I): 1.238 0.023 -1.691 -1.420 0.238 ----- RESID 144 (H): 1.245 -0.260 -1.123 -1.730 -1.739 ----- RESID 145 (S): -1.797 -0.121 ----- -0.530 -1.836 ----- RESID 146 (A): -0.590 -0.168 0.405 -0.862 -1.012 ----- RESID 147 (L): 1.626 -0.276 -0.815 0.450 -1.573 ----- RESID 148 (L): -1.778 0.287 -0.951 -3.168 -0.009 ----- RESID 149 (D): 5.471 -0.178 -0.825 0.128 -0.376 ----- DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 110 Average Difference: 0.396 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 117 Average Difference: 0.150 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 114 Average Difference: 0.257 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 117 Average Difference: 0.456 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 104 Average Difference: 0.306 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.232 0.128 RESID 2 (S): C 173.800 173.800 173.015 0.785 RESID 2 (S): CA 58.000 58.000 59.201 -1.201 RESID 2 (S): CB 63.100 63.100 61.910 1.190 RESID 3 (F): N 122.000 122.000 118.358 3.642 RESID 3 (F): HA 4.610 4.610 4.552 0.058 RESID 3 (F): C 175.300 175.300 174.934 0.366 RESID 3 (F): CA 57.300 57.300 58.156 -0.856 RESID 3 (F): CB 39.300 39.300 41.471 -2.171 RESID 4 (T): N 116.900 116.900 114.553 2.347 RESID 4 (T): HA 4.180 4.180 3.765 0.415 RESID 4 (T): C 173.800 173.800 173.337 0.463 RESID 4 (T): CA 61.000 61.000 64.184 -3.184 RESID 4 (T): CB 69.300 69.300 68.364 0.936 RESID 36 (A): N 123.600 123.600 123.084 0.516 RESID 36 (A): HA 4.230 4.230 4.832 -0.602 RESID 36 (A): C 178.100 178.100 176.698 1.402 RESID 36 (A): CA 52.000 52.000 51.633 0.367 RESID 36 (A): CB 18.700 18.700 21.183 -2.483 RESID 37 (G): N 108.200 108.200 105.910 2.290 RESID 37 (G): C 174.500 174.500 173.204 1.296 RESID 37 (G): CA 44.800 44.800 44.961 -0.161 RESID 38 (G): N 108.200 108.200 106.055 2.145 RESID 38 (G): C 174.500 174.500 174.088 0.412 RESID 38 (G): CA 44.700 44.700 45.200 -0.500 RESID 39 (G): N 108.600 108.600 110.709 -2.109 RESID 39 (G): C 174.100 174.100 174.540 -0.440 RESID 39 (G): CA 44.800 44.800 44.927 -0.127 RESID 40 (G): N 107.700 107.700 107.407 0.293 RESID 40 (G): C 174.100 174.100 173.695 0.405 RESID 40 (G): CA 44.700 44.700 44.400 0.300 RESID 41 (S): N 115.700 115.700 113.974 1.726 RESID 41 (S): HA 4.220 4.220 4.103 0.117 RESID 41 (S): C 174.800 174.800 175.558 -0.758 RESID 41 (S): CA 58.400 58.400 58.670 -0.270 RESID 41 (S): CB 63.100 63.100 63.646 -0.546 RESID 42 (A): N 124.700 124.700 124.438 0.262 RESID 42 (A): HA 3.950 3.950 4.166 -0.216 RESID 42 (A): C 178.800 178.800 178.829 -0.029 RESID 42 (A): CA 54.700 54.700 55.227 -0.527 RESID 42 (A): CB 17.700 17.700 18.947 -1.246 RESID 43 (E): N 116.700 116.700 117.087 -0.387 RESID 43 (E): HA 3.950 3.950 4.045 -0.095 RESID 43 (E): C 178.800 178.800 178.695 0.105 RESID 43 (E): CA 58.500 58.500 58.406 0.094 RESID 43 (E): CB 28.600 28.600 28.859 -0.259 RESID 44 (Q): N 119.400 119.400 120.688 -1.288 RESID 44 (Q): HA 3.970 3.970 4.017 -0.047 RESID 44 (Q): C 178.200 178.200 178.117 0.083 RESID 44 (Q): CA 57.600 57.600 58.078 -0.478 RESID 44 (Q): CB 28.100 28.100 28.285 -0.185 RESID 45 (L): N 121.700 121.700 119.909 1.791 RESID 45 (L): HA 3.570 3.570 3.695 -0.125 RESID 45 (L): C 177.300 177.300 178.804 -1.504 RESID 45 (L): CA 56.500 56.500 57.574 -1.074 RESID 45 (L): CB 39.500 39.500 40.060 -0.560 RESID 46 (D): N 118.000 118.000 119.123 -1.123 RESID 46 (D): HA 4.030 4.030 4.408 -0.378 RESID 46 (D): C 176.800 176.800 177.687 -0.887 RESID 46 (D): CA 56.600 56.600 57.640 -1.040 RESID 46 (D): CB 41.600 41.600 40.939 0.661 RESID 47 (A): N 116.100 116.100 120.481 -4.381 RESID 47 (A): HA 3.890 3.890 4.322 -0.432 RESID 47 (A): C 180.300 180.300 178.618 1.682 RESID 47 (A): CA 54.000 54.000 54.098 -0.098 RESID 47 (A): CB 17.400 17.400 19.119 -1.719 RESID 48 (L): N 117.800 117.800 118.050 -0.250 RESID 48 (L): HA 3.840 3.840 4.324 -0.484 RESID 48 (L): C 180.100 180.100 179.615 0.485 RESID 48 (L): CA 57.400 57.400 57.493 -0.093 RESID 48 (L): CB 41.900 41.900 42.656 -0.755 RESID 49 (V): N 112.100 112.100 115.828 -3.728 RESID 49 (V): HA 3.880 3.880 3.898 -0.018 RESID 49 (V): C 176.000 176.000 177.548 -1.548 RESID 49 (V): CA 64.200 64.200 65.474 -1.274 RESID 49 (V): CB 31.000 31.000 31.164 -0.164 RESID 50 (K): N 115.400 115.400 119.248 -3.848 RESID 50 (K): HA 4.160 4.160 4.306 -0.146 RESID 50 (K): C 177.900 177.900 177.424 0.476 RESID 50 (K): CA 56.200 56.200 56.118 0.082 RESID 50 (K): CB 32.400 32.400 31.522 0.878 RESID 51 (K): N 119.000 119.000 119.356 -0.356 RESID 51 (K): HA 3.920 3.920 4.196 -0.276 RESID 51 (K): C 174.700 174.700 176.666 -1.966 RESID 51 (K): CA 58.000 58.000 58.219 -0.220 RESID 51 (K): CB 32.300 32.300 32.734 -0.434 RESID 52 (D): N 113.400 113.400 116.495 -3.095 RESID 52 (D): HA 4.990 4.990 4.898 0.092 RESID 52 (D): C 174.400 174.400 175.363 -0.963 RESID 52 (D): CA 51.800 51.800 52.444 -0.644 RESID 52 (D): CB 45.600 45.600 43.501 2.099 RESID 53 (K): N 119.500 119.500 119.603 -0.103 RESID 53 (K): HA 4.010 4.010 4.297 -0.287 RESID 53 (K): C 176.100 176.100 176.084 0.016 RESID 53 (K): CA 59.800 59.800 57.952 1.848 RESID 53 (K): CB 32.600 32.600 33.015 -0.415 RESID 54 (V): N 117.700 117.700 117.769 -0.069 RESID 54 (V): HA 4.620 4.620 5.080 -0.460 RESID 54 (V): C 173.700 173.700 174.376 -0.676 RESID 54 (V): CA 60.900 60.900 60.487 0.413 RESID 54 (V): CB 32.300 32.300 34.289 -1.989 RESID 55 (V): N 127.100 127.100 123.684 3.416 RESID 55 (V): HA 4.950 4.950 5.066 -0.116 RESID 55 (V): C 174.400 174.400 174.458 -0.058 RESID 55 (V): CA 60.600 60.600 60.057 0.543 RESID 55 (V): CB 35.200 35.200 33.926 1.274 RESID 56 (V): N 119.700 119.700 125.614 -5.914 RESID 56 (V): HA 5.440 5.440 5.040 0.400 RESID 56 (V): C 173.400 173.400 174.380 -0.980 RESID 56 (V): CA 58.000 58.000 60.671 -2.671 RESID 56 (V): CB 34.800 34.800 35.275 -0.475 RESID 57 (F): N 122.400 122.400 123.521 -1.121 RESID 57 (F): HA 5.210 5.210 5.064 0.146 RESID 57 (F): C 174.800 174.800 174.140 0.660 RESID 57 (F): CA 56.400 56.400 57.358 -0.958 RESID 57 (F): CB 40.700 40.700 40.779 -0.079 RESID 58 (L): N 120.500 120.500 119.935 0.565 RESID 58 (L): HA 4.700 4.700 5.004 -0.304 RESID 58 (L): C 175.500 175.500 175.271 0.229 RESID 58 (L): CA 53.000 53.000 53.905 -0.905 RESID 58 (L): CB 45.100 45.100 45.177 -0.077 RESID 59 (K): N 117.800 117.800 120.163 -2.363 RESID 59 (K): HA 4.350 4.350 4.472 -0.122 RESID 59 (K): C 175.200 175.200 175.642 -0.442 RESID 59 (K): CA 56.100 56.100 56.046 0.054 RESID 59 (K): CB 31.300 31.300 30.599 0.702 RESID 60 (G): N 114.800 114.800 110.282 4.518 RESID 60 (G): C 170.300 170.300 172.796 -2.496 RESID 60 (G): CA 43.900 43.900 45.654 -1.754 RESID 61 (T): N 107.800 107.800 110.878 -3.078 RESID 61 (T): HA 4.740 4.740 4.822 -0.082 RESID 61 (T): C 173.100 173.100 173.511 -0.411 RESID 61 (T): CA 57.400 57.400 60.450 -3.050 RESID 61 (T): CB 68.800 68.800 69.920 -1.120 RESID 62 (P): HA 3.970 3.970 4.370 -0.400 RESID 62 (P): C 177.200 177.200 176.986 0.214 RESID 62 (P): CA 64.900 64.900 64.677 0.223 RESID 62 (P): CB 31.100 31.100 32.193 -1.093 RESID 63 (E): N 111.900 111.900 116.128 -4.228 RESID 63 (E): HA 3.940 3.940 4.323 -0.383 RESID 63 (E): C 176.500 176.500 176.671 -0.171 RESID 63 (E): CA 58.100 58.100 56.607 1.493 RESID 63 (E): CB 29.200 29.200 29.189 0.011 RESID 64 (Q): N 117.700 117.700 120.395 -2.695 RESID 64 (Q): HA 4.480 4.480 4.786 -0.306 RESID 64 (Q): C 171.500 171.500 173.953 -2.453 RESID 64 (Q): CA 52.400 52.400 52.514 -0.114 RESID 64 (Q): CB 29.100 29.100 30.452 -1.352 RESID 65 (P): HA 4.550 4.550 4.580 -0.030 RESID 65 (P): C 177.900 177.900 176.623 1.277 RESID 65 (P): CA 63.000 63.000 62.760 0.240 RESID 65 (P): CB 31.700 31.700 30.515 1.185 RESID 66 (Q): N 119.700 119.700 119.669 0.031 RESID 66 (Q): HA 4.500 4.500 3.885 0.615 RESID 66 (Q): C 174.400 174.400 175.967 -1.567 RESID 66 (Q): CA 54.600 54.600 57.865 -3.265 RESID 66 (Q): CB 29.100 29.100 28.477 0.623 RESID 67 (C): N 116.700 116.700 114.595 2.105 RESID 67 (C): HA 4.700 4.700 4.494 0.206 RESID 67 (C): C 176.500 176.500 174.202 2.298 RESID 67 (C): CA 58.700 58.700 56.755 1.945 RESID 67 (C): CB 32.800 32.800 29.159 3.641 RESID 68 (G): C 176.500 176.500 173.960 2.540 RESID 68 (G): CA 45.900 45.900 45.457 0.443 RESID 69 (F): N 125.800 125.800 115.196 10.604 RESID 69 (F): HA 4.710 4.710 4.118 0.592 RESID 69 (F): C 178.300 178.300 175.038 3.262 RESID 69 (F): CA 59.900 59.900 57.562 2.338 RESID 69 (F): CB 37.900 37.900 36.543 1.357 RESID 70 (S): N 124.200 124.200 116.415 7.785 RESID 70 (S): HA 3.980 3.980 4.246 -0.266 RESID 70 (S): CA 63.800 63.800 61.069 2.732 RESID 70 (S): CB 62.000 62.000 62.925 -0.924 RESID 71 (N): N 118.500 118.500 120.547 -2.047 RESID 71 (N): HA 4.150 4.150 4.518 -0.368 RESID 71 (N): C 175.800 175.800 176.349 -0.549 RESID 71 (N): CA 56.400 56.400 55.540 0.860 RESID 71 (N): CB 38.800 38.800 38.471 0.328 RESID 72 (A): N 119.900 119.900 122.753 -2.853 RESID 72 (A): HA 3.980 3.980 4.099 -0.119 RESID 72 (A): C 179.700 179.700 179.505 0.195 RESID 72 (A): CA 54.800 54.800 54.963 -0.163 RESID 72 (A): CB 17.700 17.700 18.210 -0.510 RESID 73 (V): N 115.700 115.700 115.218 0.482 RESID 73 (V): HA 3.340 3.340 3.673 -0.333 RESID 73 (V): C 176.300 176.300 177.588 -1.288 RESID 73 (V): CA 66.200 66.200 66.238 -0.038 RESID 73 (V): CB 31.100 31.100 31.466 -0.366 RESID 74 (V): N 118.100 118.100 120.660 -2.560 RESID 74 (V): HA 3.330 3.330 3.607 -0.277 RESID 74 (V): C 178.800 178.800 178.003 0.797 RESID 74 (V): CA 66.100 66.100 66.468 -0.368 RESID 74 (V): CB 31.100 31.100 31.399 -0.299 RESID 75 (Q): N 119.000 119.000 119.920 -0.920 RESID 75 (Q): HA 3.910 3.910 3.993 -0.083 RESID 75 (Q): C 178.500 178.500 178.716 -0.216 RESID 75 (Q): CA 57.900 57.900 58.939 -1.039 RESID 75 (Q): CB 27.100 27.100 28.300 -1.200 RESID 76 (I): N 120.600 120.600 120.415 0.185 RESID 76 (I): HA 3.320 3.320 3.422 -0.102 RESID 76 (I): C 177.600 177.600 178.512 -0.912 RESID 76 (I): CA 64.700 64.700 65.393 -0.693 RESID 76 (I): CB 36.900 36.900 37.596 -0.696 RESID 77 (L): N 117.800 117.800 120.003 -2.203 RESID 77 (L): HA 3.730 3.730 3.973 -0.243 RESID 77 (L): C 178.400 178.400 179.134 -0.734 RESID 77 (L): CA 58.100 58.100 58.592 -0.492 RESID 77 (L): CB 39.400 39.400 41.547 -2.147 RESID 78 (R): N 118.800 118.800 119.533 -0.733 RESID 78 (R): HA 4.080 4.080 4.288 -0.208 RESID 78 (R): C 180.800 180.800 179.476 1.324 RESID 78 (R): CA 58.900 58.900 58.950 -0.050 RESID 78 (R): CB 29.300 29.300 29.812 -0.512 RESID 79 (L): N 123.200 123.200 121.390 1.810 RESID 79 (L): HA 3.890 3.890 4.063 -0.173 RESID 79 (L): C 178.200 178.200 178.361 -0.161 RESID 79 (L): CA 57.500 57.500 57.376 0.124 RESID 79 (L): CB 41.500 41.500 41.918 -0.418 RESID 80 (H): N 112.200 112.200 114.056 -1.856 RESID 80 (H): HA 4.100 4.100 4.571 -0.471 RESID 80 (H): C 176.000 176.000 176.561 -0.561 RESID 80 (H): CA 58.000 58.000 57.507 0.493 RESID 80 (H): CB 31.700 31.700 30.146 1.554 RESID 81 (G): N 111.700 111.700 107.624 4.076 RESID 81 (G): C 174.000 174.000 174.055 -0.055 RESID 81 (G): CA 45.600 45.600 45.432 0.168 RESID 82 (V): N 120.400 120.400 122.282 -1.882 RESID 82 (V): HA 3.810 3.810 4.601 -0.791 RESID 82 (V): C 174.800 174.800 175.551 -0.751 RESID 82 (V): CA 62.200 62.200 61.156 1.044 RESID 82 (V): CB 29.700 29.700 32.312 -2.612 RESID 83 (R): N 126.600 126.600 124.224 2.376 RESID 83 (R): HA 4.360 4.360 4.394 -0.034 RESID 83 (R): C 176.000 176.000 175.982 0.018 RESID 83 (R): CA 55.600 55.600 55.456 0.144 RESID 83 (R): CB 31.100 31.100 30.489 0.611 RESID 84 (D): N 118.400 118.400 118.656 -0.256 RESID 84 (D): HA 4.550 4.550 4.422 0.128 RESID 84 (D): C 174.200 174.200 175.558 -1.358 RESID 84 (D): CA 53.000 53.000 54.867 -1.867 RESID 84 (D): CB 40.000 40.000 40.374 -0.374 RESID 85 (Y): N 116.200 116.200 115.659 0.541 RESID 85 (Y): HA 4.750 4.750 4.931 -0.181 RESID 85 (Y): C 173.100 173.100 175.707 -2.607 RESID 85 (Y): CA 55.000 55.000 55.846 -0.846 RESID 85 (Y): CB 39.200 39.200 39.086 0.114 RESID 86 (A): N 125.000 125.000 123.416 1.584 RESID 86 (A): HA 4.220 4.220 4.612 -0.392 RESID 86 (A): C 174.300 174.300 175.893 -1.593 RESID 86 (A): CA 50.800 50.800 50.433 0.367 RESID 86 (A): CB 20.400 20.400 20.173 0.227 RESID 87 (A): N 124.400 124.400 129.492 -5.092 RESID 87 (A): HA 5.170 5.170 4.422 0.748 RESID 87 (A): C 175.400 175.400 176.345 -0.945 RESID 87 (A): CA 48.900 48.900 50.979 -2.079 RESID 87 (A): CB 21.400 21.400 18.495 2.905 RESID 88 (Y): N 121.100 121.100 125.050 -3.950 RESID 88 (Y): HA 4.490 4.490 4.205 0.285 RESID 88 (Y): C 174.100 174.100 175.182 -1.082 RESID 88 (Y): CA 56.900 56.900 59.088 -2.188 RESID 88 (Y): CB 40.200 40.200 38.454 1.746 RESID 89 (N): N 122.300 122.300 124.097 -1.797 RESID 89 (N): HA 5.190 5.190 5.192 -0.002 RESID 89 (N): C 178.000 178.000 176.455 1.545 RESID 89 (N): CA 50.800 50.800 52.770 -1.970 RESID 89 (N): CB 38.000 38.000 38.772 -0.772 RESID 90 (V): N 117.900 117.900 119.510 -1.610 RESID 90 (V): HA 4.180 4.180 4.023 0.157 RESID 90 (V): C 176.700 176.700 175.884 0.816 RESID 90 (V): CA 62.200 62.200 63.672 -1.472 RESID 90 (V): CB 30.500 30.500 31.574 -1.074 RESID 91 (L): N 118.900 118.900 119.941 -1.041 RESID 91 (L): HA 4.060 4.060 4.054 0.006 RESID 91 (L): C 177.500 177.500 178.658 -1.158 RESID 91 (L): CA 56.000 56.000 57.028 -1.028 RESID 91 (L): CB 40.400 40.400 41.630 -1.230 RESID 92 (D): N 115.500 115.500 118.478 -2.978 RESID 92 (D): HA 4.670 4.670 4.614 0.056 RESID 92 (D): C 175.500 175.500 175.754 -0.254 RESID 92 (D): CA 54.100 54.100 55.881 -1.781 RESID 92 (D): CB 41.000 41.000 41.616 -0.616 RESID 93 (D): N 115.000 115.000 117.434 -2.434 RESID 93 (D): HA 5.030 5.030 5.094 -0.064 RESID 93 (D): C 172.800 172.800 174.656 -1.856 RESID 93 (D): CA 50.500 50.500 52.406 -1.906 RESID 93 (D): CB 41.900 41.900 43.761 -1.861 RESID 94 (P): HA 4.270 4.270 4.472 -0.202 RESID 94 (P): C 179.300 179.300 178.460 0.840 RESID 94 (P): CA 64.100 64.100 64.729 -0.629 RESID 94 (P): CB 31.800 31.800 32.537 -0.737 RESID 95 (E): N 118.600 118.600 119.755 -1.155 RESID 95 (E): HA 4.040 4.040 4.083 -0.043 RESID 95 (E): C 179.500 179.500 178.983 0.517 RESID 95 (E): CA 58.600 58.600 59.484 -0.884 RESID 95 (E): CB 28.600 28.600 28.951 -0.351 RESID 96 (L): N 123.800 123.800 120.689 3.111 RESID 96 (L): HA 3.890 3.890 4.120 -0.230 RESID 96 (L): C 177.200 177.200 178.391 -1.191 RESID 96 (L): CA 57.100 57.100 56.961 0.140 RESID 96 (L): CB 41.300 41.300 41.868 -0.568 RESID 97 (R): N 117.900 117.900 119.691 -1.791 RESID 97 (R): HA 3.540 3.540 3.852 -0.312 RESID 97 (R): C 176.400 176.400 178.194 -1.794 RESID 97 (R): CA 59.900 59.900 60.083 -0.183 RESID 97 (R): CB 30.400 30.400 29.919 0.481 RESID 98 (Q): N 114.400 114.400 118.246 -3.846 RESID 98 (Q): HA 3.820 3.820 4.091 -0.271 RESID 98 (Q): C 177.500 177.500 178.412 -0.912 RESID 98 (Q): CA 56.900 56.900 58.681 -1.780 RESID 98 (Q): CB 28.000 28.000 28.554 -0.554 RESID 99 (G): N 107.700 107.700 108.071 -0.371 RESID 99 (G): C 176.700 176.700 176.094 0.606 RESID 99 (G): CA 46.500 46.500 47.305 -0.805 RESID 100 (I): N 120.900 120.900 122.114 -1.214 RESID 100 (I): HA 3.980 3.980 3.901 0.079 RESID 100 (I): C 176.800 176.800 177.340 -0.540 RESID 100 (I): CA 60.500 60.500 61.412 -0.912 RESID 100 (I): CB 37.500 37.500 38.105 -0.605 RESID 101 (K): N 124.600 124.600 120.773 3.827 RESID 101 (K): HA 4.080 4.080 4.295 -0.215 RESID 101 (K): C 178.900 178.900 178.636 0.264 RESID 101 (K): CA 58.700 58.700 59.675 -0.974 RESID 101 (K): CB 31.800 31.800 32.183 -0.383 RESID 102 (D): N 118.700 118.700 119.235 -0.535 RESID 102 (D): HA 4.250 4.250 4.504 -0.254 RESID 102 (D): C 177.700 177.700 178.814 -1.114 RESID 102 (D): CA 56.200 56.200 57.008 -0.808 RESID 102 (D): CB 39.700 39.700 41.044 -1.343 RESID 103 (Y): N 120.300 120.300 120.903 -0.603 RESID 103 (Y): HA 4.060 4.060 4.245 -0.185 RESID 103 (Y): C 176.600 176.600 177.173 -0.573 RESID 103 (Y): CA 60.500 60.500 61.017 -0.517 RESID 103 (Y): CB 39.900 39.900 38.853 1.047 RESID 104 (S): N 110.900 110.900 114.384 -3.484 RESID 104 (S): HA 3.900 3.900 4.317 -0.417 RESID 104 (S): C 174.600 174.600 174.414 0.186 RESID 104 (S): CA 57.700 57.700 58.633 -0.933 RESID 104 (S): CB 63.900 63.900 63.763 0.137 RESID 105 (N): N 117.900 117.900 116.341 1.559 RESID 105 (N): HA 4.200 4.200 4.472 -0.272 RESID 105 (N): C 173.200 173.200 174.217 -1.017 RESID 105 (N): CA 53.800 53.800 55.055 -1.255 RESID 105 (N): CB 37.200 37.200 37.764 -0.564 RESID 106 (W): N 120.600 120.600 119.711 0.889 RESID 106 (W): HA 5.080 5.080 5.018 0.062 RESID 106 (W): C 175.400 175.400 175.757 -0.357 RESID 106 (W): CA 53.500 53.500 55.640 -2.140 RESID 106 (W): CB 31.000 31.000 30.087 0.913 RESID 107 (P): HA 4.170 4.170 4.376 -0.206 RESID 107 (P): C 175.900 175.900 177.030 -1.130 RESID 107 (P): CA 63.700 63.700 65.633 -1.933 RESID 107 (P): CB 31.600 31.600 32.176 -0.576 RESID 108 (T): N 110.500 110.500 108.042 2.458 RESID 108 (T): HA 4.300 4.300 4.404 -0.104 RESID 108 (T): C 171.400 171.400 173.226 -1.826 RESID 108 (T): CA 60.400 60.400 61.548 -1.148 RESID 108 (T): CB 70.400 70.400 69.570 0.830 RESID 109 (I): N 123.100 123.100 123.859 -0.759 RESID 109 (I): HA 4.260 4.260 4.433 -0.173 RESID 109 (I): C 175.000 175.000 174.755 0.245 RESID 109 (I): CA 55.900 55.900 57.198 -1.298 RESID 109 (I): CB 40.100 40.100 37.730 2.370 RESID 110 (P): HA 5.340 5.340 4.930 0.410 RESID 110 (P): C 175.600 175.600 175.816 -0.216 RESID 110 (P): CA 61.500 61.500 62.828 -1.328 RESID 110 (P): CB 37.500 37.500 32.621 4.879 RESID 111 (Q): N 114.700 114.700 120.869 -6.169 RESID 111 (Q): HA 4.930 4.930 5.431 -0.501 RESID 111 (Q): C 174.100 174.100 174.655 -0.555 RESID 111 (Q): CA 55.400 55.400 54.786 0.614 RESID 111 (Q): CB 33.900 33.900 33.297 0.603 RESID 112 (V): N 121.000 121.000 120.030 0.970 RESID 112 (V): HA 4.780 4.780 5.105 -0.325 RESID 112 (V): C 172.300 172.300 173.673 -1.373 RESID 112 (V): CA 61.200 61.200 60.491 0.709 RESID 112 (V): CB 33.500 33.500 35.476 -1.976 RESID 113 (Y): N 128.400 128.400 127.410 0.990 RESID 113 (Y): HA 4.970 4.970 5.144 -0.174 RESID 113 (Y): C 173.800 173.800 174.794 -0.994 RESID 113 (Y): CA 56.700 56.700 57.336 -0.636 RESID 113 (Y): CB 41.000 41.000 39.930 1.070 RESID 114 (L): N 117.900 117.900 124.064 -6.164 RESID 114 (L): HA 5.330 5.330 5.164 0.166 RESID 114 (L): C 178.300 178.300 177.558 0.742 RESID 114 (L): CA 52.100 52.100 53.740 -1.641 RESID 114 (L): CB 43.300 43.300 44.055 -0.755 RESID 115 (N): N 125.000 125.000 122.919 2.081 RESID 115 (N): HA 4.500 4.500 4.438 0.062 RESID 115 (N): C 175.500 175.500 175.438 0.062 RESID 115 (N): CA 52.700 52.700 54.218 -1.518 RESID 115 (N): CB 38.700 38.700 37.965 0.735 RESID 116 (G): N 105.000 105.000 103.420 1.580 RESID 116 (G): C 172.900 172.900 173.579 -0.679 RESID 116 (G): CA 45.100 45.100 45.906 -0.806 RESID 117 (E): N 118.900 118.900 119.169 -0.269 RESID 117 (E): HA 4.750 4.750 4.961 -0.211 RESID 117 (E): C 174.700 174.700 174.420 0.280 RESID 117 (E): CA 54.000 54.000 54.163 -0.163 RESID 117 (E): CB 31.600 31.600 33.034 -1.434 RESID 118 (F): N 124.400 124.400 123.976 0.424 RESID 118 (F): HA 3.190 3.190 3.609 -0.419 RESID 118 (F): C 175.500 175.500 174.992 0.508 RESID 118 (F): CA 57.500 57.500 57.409 0.091 RESID 118 (F): CB 38.100 38.100 38.829 -0.729 RESID 119 (V): N 126.900 126.900 124.797 2.103 RESID 119 (V): HA 3.710 3.710 4.099 -0.389 RESID 119 (V): C 174.200 174.200 174.483 -0.283 RESID 119 (V): CA 61.900 61.900 62.173 -0.273 RESID 119 (V): CB 32.400 32.400 34.043 -1.643 RESID 120 (G): N 101.400 101.400 106.341 -4.941 RESID 120 (G): CA 44.100 44.100 45.352 -1.252 RESID 121 (G): N 106.300 106.300 107.279 -0.979 RESID 121 (G): C 173.100 173.100 174.693 -1.593 RESID 121 (G): CA 43.200 43.200 43.093 0.107 RESID 122 (C): N 119.400 119.400 120.254 -0.854 RESID 122 (C): HA 3.660 3.660 3.955 -0.295 RESID 122 (C): C 174.800 174.800 175.730 -0.930 RESID 122 (C): CA 61.800 61.800 63.035 -1.235 RESID 122 (C): CB 26.600 26.600 27.652 -1.052 RESID 123 (D): N 117.700 117.700 118.618 -0.918 RESID 123 (D): HA 4.240 4.240 4.247 -0.007 RESID 123 (D): C 179.100 179.100 177.171 1.929 RESID 123 (D): CA 57.700 57.700 56.559 1.141 RESID 123 (D): CB 39.200 39.200 40.450 -1.250 RESID 124 (I): N 120.700 120.700 119.150 1.550 RESID 124 (I): HA 3.720 3.720 3.881 -0.161 RESID 124 (I): C 177.200 177.200 177.803 -0.603 RESID 124 (I): CA 63.100 63.100 62.520 0.580 RESID 124 (I): CB 37.000 37.000 37.710 -0.710 RESID 125 (L): N 122.000 122.000 122.430 -0.430 RESID 125 (L): HA 3.830 3.830 3.962 -0.132 RESID 125 (L): C 178.800 178.800 178.491 0.309 RESID 125 (L): CA 57.400 57.400 58.437 -1.037 RESID 125 (L): CB 40.800 40.800 41.747 -0.947 RESID 126 (L): N 118.200 118.200 116.422 1.778 RESID 126 (L): HA 3.960 3.960 4.106 -0.146 RESID 126 (L): C 179.100 179.100 178.356 0.744 RESID 126 (L): CA 57.800 57.800 57.016 0.784 RESID 126 (L): CB 40.800 40.800 40.830 -0.030 RESID 127 (Q): N 119.900 119.900 117.954 1.946 RESID 127 (Q): HA 3.970 3.970 4.221 -0.251 RESID 127 (Q): C 178.200 178.200 178.269 -0.069 RESID 127 (Q): CA 59.000 59.000 57.881 1.119 RESID 127 (Q): CB 27.900 27.900 28.826 -0.926 RESID 128 (M): N 117.500 117.500 118.778 -1.278 RESID 128 (M): HA 4.360 4.360 4.088 0.272 RESID 128 (M): C 179.600 179.600 178.726 0.874 RESID 128 (M): CA 57.800 57.800 59.136 -1.336 RESID 128 (M): CB 33.500 33.500 32.466 1.034 RESID 129 (H): N 122.300 122.300 119.760 2.540 RESID 129 (H): HA 4.350 4.350 4.370 -0.020 RESID 129 (H): C 177.000 177.000 177.557 -0.557 RESID 129 (H): CA 59.200 59.200 60.072 -0.872 RESID 129 (H): CB 31.100 31.100 29.788 1.312 RESID 130 (Q): N 116.700 116.700 116.932 -0.232 RESID 130 (Q): HA 3.760 3.760 4.095 -0.335 RESID 130 (Q): C 177.600 177.600 177.633 -0.033 RESID 130 (Q): CA 57.800 57.800 57.111 0.689 RESID 130 (Q): CB 28.300 28.300 29.089 -0.789 RESID 131 (N): N 114.200 114.200 118.025 -3.825 RESID 131 (N): HA 4.620 4.620 4.649 -0.029 RESID 131 (N): C 176.600 176.600 176.228 0.372 RESID 131 (N): CA 52.300 52.300 53.450 -1.150 RESID 131 (N): CB 38.000 38.000 39.396 -1.396 RESID 132 (G): N 106.600 106.600 106.372 0.228 RESID 132 (G): C 175.300 175.300 175.285 0.015 RESID 132 (G): CA 45.200 45.200 45.105 0.095 RESID 133 (D): N 122.900 122.900 121.862 1.038 RESID 133 (D): HA 4.370 4.370 4.594 -0.224 RESID 133 (D): C 178.700 178.700 177.541 1.159 RESID 133 (D): CA 56.700 56.700 56.249 0.451 RESID 133 (D): CB 40.000 40.000 40.887 -0.887 RESID 134 (L): N 118.900 118.900 118.761 0.139 RESID 134 (L): HA 3.780 3.780 4.116 -0.336 RESID 134 (L): C 177.300 177.300 177.688 -0.388 RESID 134 (L): CA 57.300 57.300 56.851 0.449 RESID 134 (L): CB 40.000 40.000 41.735 -1.735 RESID 135 (V): N 116.600 116.600 119.067 -2.467 RESID 135 (V): HA 3.400 3.400 3.676 -0.276 RESID 135 (V): C 178.300 178.300 178.078 0.222 RESID 135 (V): CA 66.800 66.800 65.494 1.306 RESID 135 (V): CB 31.200 31.200 30.653 0.547 RESID 136 (E): N 118.600 118.600 120.159 -1.559 RESID 136 (E): HA 4.020 4.020 3.976 0.044 RESID 136 (E): C 178.800 178.800 179.136 -0.336 RESID 136 (E): CA 58.000 58.000 59.765 -1.765 RESID 136 (E): CB 28.500 28.500 28.916 -0.416 RESID 137 (E): N 119.500 119.500 119.452 0.048 RESID 137 (E): HA 3.890 3.890 4.072 -0.182 RESID 137 (E): C 179.500 179.500 179.431 0.069 RESID 137 (E): CA 58.000 58.000 58.757 -0.757 RESID 137 (E): CB 28.600 28.600 29.299 -0.699 RESID 138 (L): N 117.400 117.400 120.110 -2.710 RESID 138 (L): HA 3.890 3.890 3.980 -0.090 RESID 138 (L): C 179.200 179.200 178.930 0.270 RESID 138 (L): CA 57.500 57.500 57.706 -0.207 RESID 138 (L): CB 39.300 39.300 41.763 -2.463 RESID 139 (K): N 121.100 121.100 119.535 1.565 RESID 139 (K): HA 3.850 3.850 4.039 -0.189 RESID 139 (K): C 180.900 180.900 179.835 1.065 RESID 139 (K): CA 59.600 59.600 59.412 0.188 RESID 139 (K): CB 31.800 31.800 32.155 -0.355 RESID 140 (K): N 119.800 119.800 120.165 -0.365 RESID 140 (K): HA 3.940 3.940 4.051 -0.111 RESID 140 (K): C 177.600 177.600 177.901 -0.301 RESID 140 (K): CA 58.700 58.700 58.946 -0.246 RESID 140 (K): CB 31.900 31.900 32.270 -0.371 RESID 141 (L): N 116.600 116.600 118.407 -1.807 RESID 141 (L): HA 4.320 4.320 4.358 -0.038 RESID 141 (L): C 176.400 176.400 177.694 -1.294 RESID 141 (L): CA 53.600 53.600 55.195 -1.595 RESID 141 (L): CB 42.000 42.000 41.821 0.179 RESID 142 (G): N 107.200 107.200 107.480 -0.280 RESID 142 (G): C 173.900 173.900 174.641 -0.741 RESID 142 (G): CA 45.000 45.000 45.485 -0.485 RESID 143 (I): N 121.600 121.600 120.962 0.638 RESID 143 (I): HA 4.020 4.020 4.061 -0.041 RESID 143 (I): C 173.900 173.900 175.783 -1.883 RESID 143 (I): CA 60.000 60.000 61.224 -1.224 RESID 143 (I): CB 38.700 38.700 38.771 -0.071 RESID 144 (H): N 128.000 128.000 126.757 1.243 RESID 144 (H): HA 4.340 4.340 4.545 -0.205 RESID 144 (H): C 173.800 173.800 174.637 -0.837 RESID 144 (H): CA 54.300 54.300 55.980 -1.680 RESID 144 (H): CB 28.600 28.600 30.158 -1.558 RESID 145 (S): N 121.400 121.400 123.572 -2.172 RESID 145 (S): HA 4.470 4.470 4.648 -0.178 RESID 145 (S): CA 57.800 57.800 58.164 -0.364 RESID 145 (S): CB 62.200 62.200 63.876 -1.676 RESID 146 (A): N 130.100 130.100 131.126 -1.026 RESID 146 (A): HA 4.180 4.180 4.341 -0.161 RESID 146 (A): C 178.100 178.100 179.010 -0.910 RESID 146 (A): CA 52.900 52.900 54.423 -1.523 RESID 146 (A): CB 17.700 17.700 18.902 -1.202 RESID 147 (L): N 117.800 117.800 117.875 -0.075 RESID 147 (L): HA 4.060 4.060 4.113 -0.053 RESID 147 (L): C 177.700 177.700 178.396 -0.696 RESID 147 (L): CA 55.100 55.100 55.330 -0.230 RESID 147 (L): CB 40.400 40.400 41.225 -0.825 RESID 148 (L): N 120.100 120.100 120.369 -0.269 RESID 148 (L): HA 4.180 4.180 3.992 0.188 RESID 148 (L): C 176.500 176.500 178.032 -1.532 RESID 148 (L): CA 54.700 54.700 57.629 -2.929 RESID 148 (L): CB 42.000 42.000 41.902 0.098 RESID 149 (D): N 121.900 121.900 118.558 3.342 RESID 149 (D): HA 4.600 4.600 4.526 0.074 RESID 149 (D): C 174.800 174.800 176.357 -1.557 RESID 149 (D): CA 53.900 53.900 54.503 -0.603 RESID 149 (D): CB 40.600 40.600 40.984 -0.384 N HA C CA CB H RESID 3 (F): 3.642 0.058 0.366 -0.856 -2.171 ----- RESID 4 (T): 2.347 0.415 0.463 -3.184 0.936 ----- RESID 36 (A): 0.516 -0.602 1.402 0.367 -2.483 ----- RESID 37 (G): 2.290 ----- 1.296 -0.161 ----- ----- RESID 38 (G): 2.145 ----- 0.412 -0.500 ----- ----- RESID 39 (G): -2.109 ----- -0.440 -0.127 ----- ----- RESID 40 (G): 0.293 ----- 0.405 0.300 ----- ----- RESID 41 (S): 1.726 0.117 -0.758 -0.270 -0.546 ----- RESID 42 (A): 0.262 -0.216 -0.029 -0.527 -1.246 ----- RESID 43 (E): -0.387 -0.095 0.105 0.094 -0.259 ----- RESID 44 (Q): -1.288 -0.047 0.083 -0.478 -0.185 ----- RESID 45 (L): 1.791 -0.125 -1.504 -1.074 -0.560 ----- RESID 46 (D): -1.123 -0.378 -0.887 -1.040 0.661 ----- RESID 47 (A): -4.381 -0.432 1.682 -0.098 -1.719 ----- RESID 48 (L): -0.250 -0.484 0.485 -0.093 -0.755 ----- RESID 49 (V): -3.728 -0.018 -1.548 -1.274 -0.164 ----- RESID 50 (K): -3.848 -0.146 0.476 0.082 0.878 ----- RESID 51 (K): -0.356 -0.276 -1.966 -0.220 -0.434 ----- RESID 52 (D): -3.095 0.092 -0.963 -0.644 2.099 ----- RESID 53 (K): -0.103 -0.287 0.016 1.848 -0.415 ----- RESID 54 (V): -0.069 -0.460 -0.676 0.413 -1.989 ----- RESID 55 (V): 3.416 -0.116 -0.058 0.543 1.274 ----- RESID 56 (V): -5.914 0.400 -0.980 -2.671 -0.475 ----- RESID 57 (F): -1.121 0.146 0.660 -0.958 -0.079 ----- RESID 58 (L): 0.565 -0.304 0.229 -0.905 -0.077 ----- RESID 59 (K): -2.363 -0.122 -0.442 0.054 0.702 ----- RESID 60 (G): 4.518 ----- -2.496 -1.754 ----- ----- RESID 61 (T): -3.078 -0.082 -0.411 -3.050 -1.120 ----- RESID 62 (P): ----- -0.400 0.214 0.223 -1.093 ----- RESID 63 (E): -4.228 -0.383 -0.171 1.493 0.011 ----- RESID 64 (Q): -2.695 -0.306 -2.453 -0.114 -1.352 ----- RESID 65 (P): ----- -0.030 1.277 0.240 1.185 ----- RESID 66 (Q): 0.031 0.615 -1.567 -3.265 0.623 ----- RESID 67 (C): 2.105 0.206 2.298 1.945 3.641 ----- RESID 68 (G): ----- ----- 2.540 0.443 ----- ----- RESID 69 (F): 10.604 0.592 3.262 2.338 1.357 ----- RESID 70 (S): 7.785 -0.266 ----- 2.732 -0.924 ----- RESID 71 (N): -2.047 -0.368 -0.549 0.860 0.328 ----- RESID 72 (A): -2.853 -0.119 0.195 -0.163 -0.510 ----- RESID 73 (V): 0.482 -0.333 -1.288 -0.038 -0.366 ----- RESID 74 (V): -2.560 -0.277 0.797 -0.368 -0.299 ----- RESID 75 (Q): -0.920 -0.083 -0.216 -1.039 -1.200 ----- RESID 76 (I): 0.185 -0.102 -0.912 -0.693 -0.696 ----- RESID 77 (L): -2.203 -0.243 -0.734 -0.492 -2.147 ----- RESID 78 (R): -0.733 -0.208 1.324 -0.050 -0.512 ----- RESID 79 (L): 1.810 -0.173 -0.161 0.124 -0.418 ----- RESID 80 (H): -1.856 -0.471 -0.561 0.493 1.554 ----- RESID 81 (G): 4.076 ----- -0.055 0.168 ----- ----- RESID 82 (V): -1.882 -0.791 -0.751 1.044 -2.612 ----- RESID 83 (R): 2.376 -0.034 0.018 0.144 0.611 ----- RESID 84 (D): -0.256 0.128 -1.358 -1.867 -0.374 ----- RESID 85 (Y): 0.541 -0.181 -2.607 -0.846 0.114 ----- RESID 86 (A): 1.584 -0.392 -1.593 0.367 0.227 ----- RESID 87 (A): -5.092 0.748 -0.945 -2.079 2.905 ----- RESID 88 (Y): -3.950 0.285 -1.082 -2.188 1.746 ----- RESID 89 (N): -1.797 -0.002 1.545 -1.970 -0.772 ----- RESID 90 (V): -1.610 0.157 0.816 -1.472 -1.074 ----- RESID 91 (L): -1.041 0.006 -1.158 -1.028 -1.230 ----- RESID 92 (D): -2.978 0.056 -0.254 -1.781 -0.616 ----- RESID 93 (D): -2.434 -0.064 -1.856 -1.906 -1.861 ----- RESID 94 (P): ----- -0.202 0.840 -0.629 -0.737 ----- RESID 95 (E): -1.155 -0.043 0.517 -0.884 -0.351 ----- RESID 96 (L): 3.111 -0.230 -1.191 0.140 -0.568 ----- RESID 97 (R): -1.791 -0.312 -1.794 -0.183 0.481 ----- RESID 98 (Q): -3.846 -0.271 -0.912 -1.780 -0.554 ----- RESID 99 (G): -0.371 ----- 0.606 -0.805 ----- ----- RESID 100 (I): -1.214 0.079 -0.540 -0.912 -0.605 ----- RESID 101 (K): 3.827 -0.215 0.264 -0.974 -0.383 ----- RESID 102 (D): -0.535 -0.254 -1.114 -0.808 -1.343 ----- RESID 103 (Y): -0.603 -0.185 -0.573 -0.517 1.047 ----- RESID 104 (S): -3.484 -0.417 0.186 -0.933 0.137 ----- RESID 105 (N): 1.559 -0.272 -1.017 -1.255 -0.564 ----- RESID 106 (W): 0.889 0.062 -0.357 -2.140 0.913 ----- RESID 107 (P): ----- -0.206 -1.130 -1.933 -0.576 ----- RESID 108 (T): 2.458 -0.104 -1.826 -1.148 0.830 ----- RESID 109 (I): -0.759 -0.173 0.245 -1.298 2.370 ----- RESID 110 (P): ----- 0.410 -0.216 -1.328 4.879 ----- RESID 111 (Q): -6.169 -0.501 -0.555 0.614 0.603 ----- RESID 112 (V): 0.970 -0.325 -1.373 0.709 -1.976 ----- RESID 113 (Y): 0.990 -0.174 -0.994 -0.636 1.070 ----- RESID 114 (L): -6.164 0.166 0.742 -1.641 -0.755 ----- RESID 115 (N): 2.081 0.062 0.062 -1.518 0.735 ----- RESID 116 (G): 1.580 ----- -0.679 -0.806 ----- ----- RESID 117 (E): -0.269 -0.211 0.280 -0.163 -1.434 ----- RESID 118 (F): 0.424 -0.419 0.508 0.091 -0.729 ----- RESID 119 (V): 2.103 -0.389 -0.283 -0.273 -1.643 ----- RESID 120 (G): -4.941 ----- ----- -1.252 ----- ----- RESID 121 (G): -0.979 ----- -1.593 0.107 ----- ----- RESID 122 (C): -0.854 -0.295 -0.930 -1.235 -1.052 ----- RESID 123 (D): -0.918 -0.007 1.929 1.141 -1.250 ----- RESID 124 (I): 1.550 -0.161 -0.603 0.580 -0.710 ----- RESID 125 (L): -0.430 -0.132 0.309 -1.037 -0.947 ----- RESID 126 (L): 1.778 -0.146 0.744 0.784 -0.030 ----- RESID 127 (Q): 1.946 -0.251 -0.069 1.119 -0.926 ----- RESID 128 (M): -1.278 0.272 0.874 -1.336 1.034 ----- RESID 129 (H): 2.540 -0.020 -0.557 -0.872 1.312 ----- RESID 130 (Q): -0.232 -0.335 -0.033 0.689 -0.789 ----- RESID 131 (N): -3.825 -0.029 0.372 -1.150 -1.396 ----- RESID 132 (G): 0.228 ----- 0.015 0.095 ----- ----- RESID 133 (D): 1.038 -0.224 1.159 0.451 -0.887 ----- RESID 134 (L): 0.139 -0.336 -0.388 0.449 -1.735 ----- RESID 135 (V): -2.467 -0.276 0.222 1.306 0.547 ----- RESID 136 (E): -1.559 0.044 -0.336 -1.765 -0.416 ----- RESID 137 (E): 0.048 -0.182 0.069 -0.757 -0.699 ----- RESID 138 (L): -2.710 -0.090 0.270 -0.207 -2.463 ----- RESID 139 (K): 1.565 -0.189 1.065 0.188 -0.355 ----- RESID 140 (K): -0.365 -0.111 -0.301 -0.246 -0.371 ----- RESID 141 (L): -1.807 -0.038 -1.294 -1.595 0.179 ----- RESID 142 (G): -0.280 ----- -0.741 -0.485 ----- ----- RESID 143 (I): 0.638 -0.041 -1.883 -1.224 -0.071 ----- RESID 144 (H): 1.243 -0.205 -0.837 -1.680 -1.558 ----- RESID 145 (S): -2.172 -0.178 ----- -0.364 -1.676 ----- RESID 146 (A): -1.026 -0.161 -0.910 -1.523 -1.202 ----- RESID 147 (L): -0.075 -0.053 -0.696 -0.230 -0.825 ----- RESID 148 (L): -0.269 0.188 -1.532 -2.929 0.098 ----- RESID 149 (D): 3.342 0.074 -1.557 -0.603 -0.384 ----- DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 110 Average Difference: 0.325 +/- 2.636 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 117 Average Difference: 0.122 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 114 Average Difference: 0.244 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 117 Average Difference: 0.519 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 104 Average Difference: 0.254 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.299 0.061 RESID 2 (S): C 173.800 173.800 173.995 -0.195 RESID 2 (S): CA 58.000 58.000 58.290 -0.290 RESID 2 (S): CB 63.100 63.100 63.376 -0.276 RESID 3 (F): N 122.000 122.000 120.527 1.473 RESID 3 (F): HA 4.610 4.610 4.761 -0.151 RESID 3 (F): C 175.300 175.300 175.528 -0.228 RESID 3 (F): CA 57.300 57.300 57.203 0.097 RESID 3 (F): CB 39.300 39.300 40.170 -0.870 RESID 4 (T): N 116.900 116.900 113.285 3.615 RESID 4 (T): HA 4.180 4.180 4.518 -0.338 RESID 4 (T): C 173.800 173.800 174.242 -0.442 RESID 4 (T): CA 61.000 61.000 61.342 -0.342 RESID 4 (T): CB 69.300 69.300 71.155 -1.855 RESID 36 (A): N 123.600 123.600 123.505 0.095 RESID 36 (A): HA 4.230 4.230 4.661 -0.431 RESID 36 (A): C 178.100 178.100 177.156 0.944 RESID 36 (A): CA 52.000 52.000 51.851 0.149 RESID 36 (A): CB 18.700 18.700 19.734 -1.034 RESID 37 (G): N 108.200 108.200 109.215 -1.015 RESID 37 (G): C 174.500 174.500 174.177 0.323 RESID 37 (G): CA 44.800 44.800 44.543 0.257 RESID 38 (G): N 108.200 108.200 109.177 -0.977 RESID 38 (G): C 174.500 174.500 174.435 0.065 RESID 38 (G): CA 44.700 44.700 44.948 -0.248 RESID 39 (G): N 108.600 108.600 106.839 1.761 RESID 39 (G): C 174.100 174.100 173.680 0.420 RESID 39 (G): CA 44.800 44.800 45.225 -0.425 RESID 40 (G): N 107.700 107.700 108.583 -0.883 RESID 40 (G): C 174.100 174.100 173.958 0.142 RESID 40 (G): CA 44.700 44.700 45.553 -0.853 RESID 41 (S): N 115.700 115.700 115.859 -0.159 RESID 41 (S): HA 4.220 4.220 4.831 -0.611 RESID 41 (S): C 174.800 174.800 175.258 -0.458 RESID 41 (S): CA 58.400 58.400 56.287 2.113 RESID 41 (S): CB 63.100 63.100 64.541 -1.441 RESID 42 (A): N 124.700 124.700 126.306 -1.606 RESID 42 (A): HA 3.950 3.950 4.166 -0.216 RESID 42 (A): C 178.800 178.800 179.065 -0.265 RESID 42 (A): CA 54.700 54.700 54.855 -0.155 RESID 42 (A): CB 17.700 17.700 18.623 -0.923 RESID 43 (E): N 116.700 116.700 116.325 0.375 RESID 43 (E): HA 3.950 3.950 4.010 -0.060 RESID 43 (E): C 178.800 178.800 177.966 0.834 RESID 43 (E): CA 58.500 58.500 58.440 0.060 RESID 43 (E): CB 28.600 28.600 28.913 -0.313 RESID 44 (Q): N 119.400 119.400 120.522 -1.122 RESID 44 (Q): HA 3.970 3.970 4.183 -0.213 RESID 44 (Q): C 178.200 178.200 178.125 0.075 RESID 44 (Q): CA 57.600 57.600 58.369 -0.769 RESID 44 (Q): CB 28.100 28.100 29.243 -1.143 RESID 45 (L): N 121.700 121.700 120.491 1.209 RESID 45 (L): HA 3.570 3.570 3.813 -0.243 RESID 45 (L): C 177.300 177.300 178.870 -1.570 RESID 45 (L): CA 56.500 56.500 58.184 -1.684 RESID 45 (L): CB 39.500 39.500 40.697 -1.197 RESID 46 (D): N 118.000 118.000 118.984 -0.984 RESID 46 (D): HA 4.030 4.030 4.319 -0.289 RESID 46 (D): C 176.800 176.800 177.876 -1.076 RESID 46 (D): CA 56.600 56.600 57.551 -0.951 RESID 46 (D): CB 41.600 41.600 40.874 0.726 RESID 47 (A): N 116.100 116.100 120.964 -4.864 RESID 47 (A): HA 3.890 3.890 4.141 -0.251 RESID 47 (A): C 180.300 180.300 178.701 1.599 RESID 47 (A): CA 54.000 54.000 54.225 -0.225 RESID 47 (A): CB 17.400 17.400 18.975 -1.575 RESID 48 (L): N 117.800 117.800 118.809 -1.009 RESID 48 (L): HA 3.840 3.840 3.989 -0.149 RESID 48 (L): C 180.100 180.100 179.168 0.932 RESID 48 (L): CA 57.400 57.400 57.358 0.042 RESID 48 (L): CB 41.900 41.900 42.548 -0.648 RESID 49 (V): N 112.100 112.100 113.030 -0.930 RESID 49 (V): HA 3.880 3.880 3.785 0.095 RESID 49 (V): C 176.000 176.000 177.446 -1.446 RESID 49 (V): CA 64.200 64.200 65.160 -0.960 RESID 49 (V): CB 31.000 31.000 31.189 -0.189 RESID 50 (K): N 115.400 115.400 118.649 -3.249 RESID 50 (K): HA 4.160 4.160 4.434 -0.274 RESID 50 (K): C 177.900 177.900 176.961 0.939 RESID 50 (K): CA 56.200 56.200 55.404 0.796 RESID 50 (K): CB 32.400 32.400 31.479 0.921 RESID 51 (K): N 119.000 119.000 118.606 0.394 RESID 51 (K): HA 3.920 3.920 4.171 -0.251 RESID 51 (K): C 174.700 174.700 176.587 -1.887 RESID 51 (K): CA 58.000 58.000 57.922 0.078 RESID 51 (K): CB 32.300 32.300 32.821 -0.521 RESID 52 (D): N 113.400 113.400 116.581 -3.181 RESID 52 (D): HA 4.990 4.990 4.799 0.191 RESID 52 (D): C 174.400 174.400 174.730 -0.330 RESID 52 (D): CA 51.800 51.800 52.838 -1.038 RESID 52 (D): CB 45.600 45.600 43.867 1.732 RESID 53 (K): N 119.500 119.500 118.503 0.997 RESID 53 (K): HA 4.010 4.010 4.431 -0.421 RESID 53 (K): C 176.100 176.100 176.593 -0.493 RESID 53 (K): CA 59.800 59.800 57.056 2.744 RESID 53 (K): CB 32.600 32.600 32.975 -0.375 RESID 54 (V): N 117.700 117.700 119.394 -1.694 RESID 54 (V): HA 4.620 4.620 4.700 -0.080 RESID 54 (V): C 173.700 173.700 174.191 -0.491 RESID 54 (V): CA 60.900 60.900 61.301 -0.401 RESID 54 (V): CB 32.300 32.300 32.343 -0.043 RESID 55 (V): N 127.100 127.100 127.110 -0.010 RESID 55 (V): HA 4.950 4.950 4.817 0.133 RESID 55 (V): C 174.400 174.400 175.495 -1.095 RESID 55 (V): CA 60.600 60.600 61.468 -0.868 RESID 55 (V): CB 35.200 35.200 32.615 2.585 RESID 56 (V): N 119.700 119.700 127.192 -7.492 RESID 56 (V): HA 5.440 5.440 5.061 0.379 RESID 56 (V): C 173.400 173.400 174.819 -1.419 RESID 56 (V): CA 58.000 58.000 60.874 -2.874 RESID 56 (V): CB 34.800 34.800 34.729 0.071 RESID 57 (F): N 122.400 122.400 124.041 -1.641 RESID 57 (F): HA 5.210 5.210 5.283 -0.073 RESID 57 (F): C 174.800 174.800 174.123 0.677 RESID 57 (F): CA 56.400 56.400 57.392 -0.992 RESID 57 (F): CB 40.700 40.700 41.523 -0.823 RESID 58 (L): N 120.500 120.500 120.301 0.199 RESID 58 (L): HA 4.700 4.700 4.825 -0.125 RESID 58 (L): C 175.500 175.500 175.170 0.330 RESID 58 (L): CA 53.000 53.000 54.110 -1.110 RESID 58 (L): CB 45.100 45.100 44.998 0.102 RESID 59 (K): N 117.800 117.800 120.488 -2.688 RESID 59 (K): HA 4.350 4.350 4.341 0.009 RESID 59 (K): C 175.200 175.200 175.998 -0.798 RESID 59 (K): CA 56.100 56.100 56.476 -0.376 RESID 59 (K): CB 31.300 31.300 30.779 0.521 RESID 60 (G): N 114.800 114.800 109.939 4.861 RESID 60 (G): C 170.300 170.300 172.500 -2.200 RESID 60 (G): CA 43.900 43.900 45.714 -1.813 RESID 61 (T): N 107.800 107.800 110.718 -2.918 RESID 61 (T): HA 4.740 4.740 4.970 -0.230 RESID 61 (T): C 173.100 173.100 173.612 -0.512 RESID 61 (T): CA 57.400 57.400 58.868 -1.468 RESID 61 (T): CB 68.800 68.800 70.141 -1.341 RESID 62 (P): HA 3.970 3.970 4.461 -0.491 RESID 62 (P): C 177.200 177.200 176.802 0.398 RESID 62 (P): CA 64.900 64.900 64.425 0.475 RESID 62 (P): CB 31.100 31.100 32.269 -1.169 RESID 63 (E): N 111.900 111.900 115.894 -3.994 RESID 63 (E): HA 3.940 3.940 4.351 -0.411 RESID 63 (E): C 176.500 176.500 176.734 -0.234 RESID 63 (E): CA 58.100 58.100 56.350 1.750 RESID 63 (E): CB 29.200 29.200 29.628 -0.428 RESID 64 (Q): N 117.700 117.700 119.996 -2.296 RESID 64 (Q): HA 4.480 4.480 4.803 -0.323 RESID 64 (Q): C 171.500 171.500 173.492 -1.992 RESID 64 (Q): CA 52.400 52.400 52.328 0.073 RESID 64 (Q): CB 29.100 29.100 30.947 -1.847 RESID 65 (P): HA 4.550 4.550 4.692 -0.142 RESID 65 (P): C 177.900 177.900 177.479 0.421 RESID 65 (P): CA 63.000 63.000 62.558 0.442 RESID 65 (P): CB 31.700 31.700 31.590 0.110 RESID 66 (Q): N 119.700 119.700 123.982 -4.282 RESID 66 (Q): HA 4.500 4.500 3.891 0.609 RESID 66 (Q): C 174.400 174.400 175.887 -1.487 RESID 66 (Q): CA 54.600 54.600 57.903 -3.303 RESID 66 (Q): CB 29.100 29.100 28.421 0.679 RESID 67 (C): N 116.700 116.700 116.181 0.519 RESID 67 (C): HA 4.700 4.700 4.611 0.089 RESID 67 (C): C 176.500 176.500 174.627 1.873 RESID 67 (C): CA 58.700 58.700 57.578 1.122 RESID 67 (C): CB 32.800 32.800 29.025 3.775 RESID 68 (G): C 176.500 176.500 175.207 1.293 RESID 68 (G): CA 45.900 45.900 45.629 0.271 RESID 69 (F): N 125.800 125.800 115.555 10.245 RESID 69 (F): HA 4.710 4.710 3.980 0.730 RESID 69 (F): C 178.300 178.300 176.623 1.677 RESID 69 (F): CA 59.900 59.900 60.534 -0.634 RESID 69 (F): CB 37.900 37.900 38.150 -0.250 RESID 70 (S): N 124.200 124.200 115.126 9.074 RESID 70 (S): HA 3.980 3.980 4.182 -0.202 RESID 70 (S): CA 63.800 63.800 62.004 1.796 RESID 70 (S): CB 62.000 62.000 63.189 -1.189 RESID 71 (N): N 118.500 118.500 118.888 -0.388 RESID 71 (N): HA 4.150 4.150 4.530 -0.380 RESID 71 (N): C 175.800 175.800 176.736 -0.936 RESID 71 (N): CA 56.400 56.400 55.518 0.882 RESID 71 (N): CB 38.800 38.800 37.419 1.381 RESID 72 (A): N 119.900 119.900 123.416 -3.516 RESID 72 (A): HA 3.980 3.980 4.035 -0.055 RESID 72 (A): C 179.700 179.700 179.725 -0.025 RESID 72 (A): CA 54.800 54.800 54.861 -0.061 RESID 72 (A): CB 17.700 17.700 18.071 -0.371 RESID 73 (V): N 115.700 115.700 114.658 1.042 RESID 73 (V): HA 3.340 3.340 3.712 -0.372 RESID 73 (V): C 176.300 176.300 177.499 -1.199 RESID 73 (V): CA 66.200 66.200 65.820 0.380 RESID 73 (V): CB 31.100 31.100 31.323 -0.223 RESID 74 (V): N 118.100 118.100 120.636 -2.536 RESID 74 (V): HA 3.330 3.330 3.544 -0.214 RESID 74 (V): C 178.800 178.800 178.005 0.795 RESID 74 (V): CA 66.100 66.100 66.204 -0.104 RESID 74 (V): CB 31.100 31.100 31.209 -0.109 RESID 75 (Q): N 119.000 119.000 119.800 -0.800 RESID 75 (Q): HA 3.910 3.910 4.015 -0.105 RESID 75 (Q): C 178.500 178.500 178.744 -0.244 RESID 75 (Q): CA 57.900 57.900 58.904 -1.004 RESID 75 (Q): CB 27.100 27.100 28.357 -1.257 RESID 76 (I): N 120.600 120.600 120.439 0.161 RESID 76 (I): HA 3.320 3.320 3.501 -0.181 RESID 76 (I): C 177.600 177.600 178.189 -0.589 RESID 76 (I): CA 64.700 64.700 64.959 -0.259 RESID 76 (I): CB 36.900 36.900 37.649 -0.749 RESID 77 (L): N 117.800 117.800 120.062 -2.262 RESID 77 (L): HA 3.730 3.730 3.943 -0.213 RESID 77 (L): C 178.400 178.400 179.046 -0.646 RESID 77 (L): CA 58.100 58.100 58.542 -0.442 RESID 77 (L): CB 39.400 39.400 41.516 -2.115 RESID 78 (R): N 118.800 118.800 119.537 -0.737 RESID 78 (R): HA 4.080 4.080 4.294 -0.214 RESID 78 (R): C 180.800 180.800 179.485 1.315 RESID 78 (R): CA 58.900 58.900 58.798 0.102 RESID 78 (R): CB 29.300 29.300 29.774 -0.474 RESID 79 (L): N 123.200 123.200 121.179 2.021 RESID 79 (L): HA 3.890 3.890 4.028 -0.138 RESID 79 (L): C 178.200 178.200 178.341 -0.141 RESID 79 (L): CA 57.500 57.500 57.338 0.162 RESID 79 (L): CB 41.500 41.500 41.868 -0.368 RESID 80 (H): N 112.200 112.200 113.972 -1.772 RESID 80 (H): HA 4.100 4.100 4.517 -0.417 RESID 80 (H): C 176.000 176.000 176.556 -0.556 RESID 80 (H): CA 58.000 58.000 57.663 0.337 RESID 80 (H): CB 31.700 31.700 30.282 1.417 RESID 81 (G): N 111.700 111.700 107.518 4.182 RESID 81 (G): C 174.000 174.000 174.121 -0.121 RESID 81 (G): CA 45.600 45.600 45.343 0.257 RESID 82 (V): N 120.400 120.400 122.746 -2.346 RESID 82 (V): HA 3.810 3.810 4.286 -0.476 RESID 82 (V): C 174.800 174.800 175.255 -0.455 RESID 82 (V): CA 62.200 62.200 61.778 0.422 RESID 82 (V): CB 29.700 29.700 32.179 -2.479 RESID 83 (R): N 126.600 126.600 123.684 2.916 RESID 83 (R): HA 4.360 4.360 4.553 -0.193 RESID 83 (R): C 176.000 176.000 175.720 0.280 RESID 83 (R): CA 55.600 55.600 55.819 -0.220 RESID 83 (R): CB 31.100 31.100 30.766 0.334 RESID 84 (D): N 118.400 118.400 120.013 -1.613 RESID 84 (D): HA 4.550 4.550 4.482 0.068 RESID 84 (D): C 174.200 174.200 175.506 -1.306 RESID 84 (D): CA 53.000 53.000 52.810 0.190 RESID 84 (D): CB 40.000 40.000 40.757 -0.756 RESID 85 (Y): N 116.200 116.200 116.021 0.179 RESID 85 (Y): HA 4.750 4.750 4.828 -0.078 RESID 85 (Y): C 173.100 173.100 175.597 -2.497 RESID 85 (Y): CA 55.000 55.000 56.304 -1.304 RESID 85 (Y): CB 39.200 39.200 38.823 0.377 RESID 86 (A): N 125.000 125.000 123.476 1.524 RESID 86 (A): HA 4.220 4.220 4.673 -0.453 RESID 86 (A): C 174.300 174.300 175.828 -1.528 RESID 86 (A): CA 50.800 50.800 50.803 -0.003 RESID 86 (A): CB 20.400 20.400 20.305 0.095 RESID 87 (A): N 124.400 124.400 128.868 -4.468 RESID 87 (A): HA 5.170 5.170 4.630 0.540 RESID 87 (A): C 175.400 175.400 176.002 -0.602 RESID 87 (A): CA 48.900 48.900 50.936 -2.036 RESID 87 (A): CB 21.400 21.400 19.218 2.182 RESID 88 (Y): N 121.100 121.100 124.522 -3.422 RESID 88 (Y): HA 4.490 4.490 4.247 0.243 RESID 88 (Y): C 174.100 174.100 174.734 -0.634 RESID 88 (Y): CA 56.900 56.900 57.412 -0.512 RESID 88 (Y): CB 40.200 40.200 38.575 1.625 RESID 89 (N): N 122.300 122.300 123.493 -1.193 RESID 89 (N): HA 5.190 5.190 5.120 0.070 RESID 89 (N): C 178.000 178.000 176.724 1.276 RESID 89 (N): CA 50.800 50.800 52.762 -1.962 RESID 89 (N): CB 38.000 38.000 38.496 -0.496 RESID 90 (V): N 117.900 117.900 120.880 -2.980 RESID 90 (V): HA 4.180 4.180 4.148 0.032 RESID 90 (V): C 176.700 176.700 175.813 0.887 RESID 90 (V): CA 62.200 62.200 63.431 -1.231 RESID 90 (V): CB 30.500 30.500 31.616 -1.116 RESID 91 (L): N 118.900 118.900 119.708 -0.808 RESID 91 (L): HA 4.060 4.060 4.229 -0.169 RESID 91 (L): C 177.500 177.500 178.415 -0.915 RESID 91 (L): CA 56.000 56.000 56.725 -0.725 RESID 91 (L): CB 40.400 40.400 41.783 -1.383 RESID 92 (D): N 115.500 115.500 118.932 -3.432 RESID 92 (D): HA 4.670 4.670 4.543 0.127 RESID 92 (D): C 175.500 175.500 175.959 -0.459 RESID 92 (D): CA 54.100 54.100 56.082 -1.982 RESID 92 (D): CB 41.000 41.000 41.475 -0.475 RESID 93 (D): N 115.000 115.000 117.866 -2.866 RESID 93 (D): HA 5.030 5.030 5.102 -0.072 RESID 93 (D): C 172.800 172.800 175.069 -2.269 RESID 93 (D): CA 50.500 50.500 51.725 -1.226 RESID 93 (D): CB 41.900 41.900 43.017 -1.117 RESID 94 (P): HA 4.270 4.270 4.303 -0.033 RESID 94 (P): C 179.300 179.300 178.504 0.796 RESID 94 (P): CA 64.100 64.100 65.235 -1.135 RESID 94 (P): CB 31.800 31.800 32.261 -0.461 RESID 95 (E): N 118.600 118.600 118.665 -0.065 RESID 95 (E): HA 4.040 4.040 4.131 -0.091 RESID 95 (E): C 179.500 179.500 179.121 0.379 RESID 95 (E): CA 58.600 58.600 59.470 -0.870 RESID 95 (E): CB 28.600 28.600 29.125 -0.524 RESID 96 (L): N 123.800 123.800 120.205 3.595 RESID 96 (L): HA 3.890 3.890 4.059 -0.169 RESID 96 (L): C 177.200 177.200 178.848 -1.648 RESID 96 (L): CA 57.100 57.100 57.500 -0.400 RESID 96 (L): CB 41.300 41.300 41.821 -0.521 RESID 97 (R): N 117.900 117.900 119.351 -1.451 RESID 97 (R): HA 3.540 3.540 3.887 -0.347 RESID 97 (R): C 176.400 176.400 178.356 -1.956 RESID 97 (R): CA 59.900 59.900 60.084 -0.184 RESID 97 (R): CB 30.400 30.400 30.012 0.388 RESID 98 (Q): N 114.400 114.400 118.208 -3.808 RESID 98 (Q): HA 3.820 3.820 4.110 -0.290 RESID 98 (Q): C 177.500 177.500 178.545 -1.045 RESID 98 (Q): CA 56.900 56.900 58.659 -1.759 RESID 98 (Q): CB 28.000 28.000 28.596 -0.596 RESID 99 (G): N 107.700 107.700 108.440 -0.740 RESID 99 (G): C 176.700 176.700 176.136 0.564 RESID 99 (G): CA 46.500 46.500 47.305 -0.805 RESID 100 (I): N 120.900 120.900 122.592 -1.692 RESID 100 (I): HA 3.980 3.980 3.880 0.100 RESID 100 (I): C 176.800 176.800 177.377 -0.577 RESID 100 (I): CA 60.500 60.500 61.894 -1.394 RESID 100 (I): CB 37.500 37.500 38.182 -0.682 RESID 101 (K): N 124.600 124.600 120.802 3.798 RESID 101 (K): HA 4.080 4.080 4.246 -0.166 RESID 101 (K): C 178.900 178.900 178.561 0.339 RESID 101 (K): CA 58.700 58.700 59.618 -0.918 RESID 101 (K): CB 31.800 31.800 32.069 -0.269 RESID 102 (D): N 118.700 118.700 119.253 -0.553 RESID 102 (D): HA 4.250 4.250 4.484 -0.234 RESID 102 (D): C 177.700 177.700 178.814 -1.114 RESID 102 (D): CA 56.200 56.200 57.204 -1.004 RESID 102 (D): CB 39.700 39.700 41.252 -1.552 RESID 103 (Y): N 120.300 120.300 121.506 -1.206 RESID 103 (Y): HA 4.060 4.060 4.206 -0.146 RESID 103 (Y): C 176.600 176.600 177.221 -0.621 RESID 103 (Y): CA 60.500 60.500 60.694 -0.194 RESID 103 (Y): CB 39.900 39.900 38.905 0.995 RESID 104 (S): N 110.900 110.900 111.560 -0.660 RESID 104 (S): HA 3.900 3.900 4.400 -0.500 RESID 104 (S): C 174.600 174.600 173.734 0.866 RESID 104 (S): CA 57.700 57.700 58.468 -0.768 RESID 104 (S): CB 63.900 63.900 64.468 -0.568 RESID 105 (N): N 117.900 117.900 116.777 1.123 RESID 105 (N): HA 4.200 4.200 4.552 -0.352 RESID 105 (N): C 173.200 173.200 174.232 -1.032 RESID 105 (N): CA 53.800 53.800 55.051 -1.251 RESID 105 (N): CB 37.200 37.200 38.174 -0.974 RESID 106 (W): N 120.600 120.600 119.510 1.090 RESID 106 (W): HA 5.080 5.080 5.004 0.076 RESID 106 (W): C 175.400 175.400 175.547 -0.147 RESID 106 (W): CA 53.500 53.500 55.208 -1.708 RESID 106 (W): CB 31.000 31.000 30.496 0.504 RESID 107 (P): HA 4.170 4.170 4.338 -0.168 RESID 107 (P): C 175.900 175.900 176.430 -0.530 RESID 107 (P): CA 63.700 63.700 64.371 -0.671 RESID 107 (P): CB 31.600 31.600 32.205 -0.605 RESID 108 (T): N 110.500 110.500 112.260 -1.760 RESID 108 (T): HA 4.300 4.300 4.461 -0.161 RESID 108 (T): C 171.400 171.400 172.817 -1.417 RESID 108 (T): CA 60.400 60.400 61.673 -1.273 RESID 108 (T): CB 70.400 70.400 69.527 0.873 RESID 109 (I): N 123.100 123.100 124.766 -1.666 RESID 109 (I): HA 4.260 4.260 4.121 0.139 RESID 109 (I): C 175.000 175.000 173.552 1.448 RESID 109 (I): CA 55.900 55.900 57.010 -1.110 RESID 109 (I): CB 40.100 40.100 40.027 0.073 RESID 110 (P): HA 5.340 5.340 4.717 0.623 RESID 110 (P): C 175.600 175.600 175.601 -0.001 RESID 110 (P): CA 61.500 61.500 62.449 -0.949 RESID 110 (P): CB 37.500 37.500 32.973 4.527 RESID 111 (Q): N 114.700 114.700 118.010 -3.310 RESID 111 (Q): HA 4.930 4.930 5.078 -0.148 RESID 111 (Q): C 174.100 174.100 174.242 -0.142 RESID 111 (Q): CA 55.400 55.400 54.236 1.165 RESID 111 (Q): CB 33.900 33.900 32.917 0.983 RESID 112 (V): N 121.000 121.000 119.755 1.245 RESID 112 (V): HA 4.780 4.780 5.070 -0.290 RESID 112 (V): C 172.300 172.300 173.205 -0.905 RESID 112 (V): CA 61.200 61.200 59.999 1.201 RESID 112 (V): CB 33.500 33.500 35.504 -2.004 RESID 113 (Y): N 128.400 128.400 125.717 2.683 RESID 113 (Y): HA 4.970 4.970 5.226 -0.256 RESID 113 (Y): C 173.800 173.800 174.401 -0.601 RESID 113 (Y): CA 56.700 56.700 56.222 0.478 RESID 113 (Y): CB 41.000 41.000 40.718 0.282 RESID 114 (L): N 117.900 117.900 124.305 -6.405 RESID 114 (L): HA 5.330 5.330 5.138 0.192 RESID 114 (L): C 178.300 178.300 177.661 0.639 RESID 114 (L): CA 52.100 52.100 53.869 -1.769 RESID 114 (L): CB 43.300 43.300 43.342 -0.042 RESID 115 (N): N 125.000 125.000 122.855 2.145 RESID 115 (N): HA 4.500 4.500 4.400 0.100 RESID 115 (N): C 175.500 175.500 175.598 -0.098 RESID 115 (N): CA 52.700 52.700 54.287 -1.587 RESID 115 (N): CB 38.700 38.700 38.229 0.471 RESID 116 (G): N 105.000 105.000 102.291 2.709 RESID 116 (G): C 172.900 172.900 173.220 -0.320 RESID 116 (G): CA 45.100 45.100 45.547 -0.447 RESID 117 (E): N 118.900 118.900 119.930 -1.030 RESID 117 (E): HA 4.750 4.750 4.747 0.003 RESID 117 (E): C 174.700 174.700 175.167 -0.467 RESID 117 (E): CA 54.000 54.000 54.604 -0.604 RESID 117 (E): CB 31.600 31.600 32.334 -0.734 RESID 118 (F): N 124.400 124.400 124.612 -0.212 RESID 118 (F): HA 3.190 3.190 4.626 -1.436 RESID 118 (F): C 175.500 175.500 174.660 0.840 RESID 118 (F): CA 57.500 57.500 58.304 -0.804 RESID 118 (F): CB 38.100 38.100 39.792 -1.692 RESID 119 (V): N 126.900 126.900 125.924 0.976 RESID 119 (V): HA 3.710 3.710 4.067 -0.357 RESID 119 (V): C 174.200 174.200 174.556 -0.356 RESID 119 (V): CA 61.900 61.900 62.079 -0.179 RESID 119 (V): CB 32.400 32.400 34.014 -1.614 RESID 120 (G): N 101.400 101.400 105.796 -4.396 RESID 120 (G): CA 44.100 44.100 44.941 -0.841 RESID 121 (G): N 106.300 106.300 106.256 0.044 RESID 121 (G): C 173.100 173.100 175.158 -2.058 RESID 121 (G): CA 43.200 43.200 43.906 -0.706 RESID 122 (C): N 119.400 119.400 119.474 -0.074 RESID 122 (C): HA 3.660 3.660 4.138 -0.478 RESID 122 (C): C 174.800 174.800 176.236 -1.436 RESID 122 (C): CA 61.800 61.800 61.544 0.256 RESID 122 (C): CB 26.600 26.600 26.792 -0.192 RESID 123 (D): N 117.700 117.700 120.124 -2.424 RESID 123 (D): HA 4.240 4.240 4.503 -0.263 RESID 123 (D): C 179.100 179.100 177.519 1.581 RESID 123 (D): CA 57.700 57.700 57.058 0.642 RESID 123 (D): CB 39.200 39.200 40.986 -1.786 RESID 124 (I): N 120.700 120.700 119.228 1.472 RESID 124 (I): HA 3.720 3.720 3.823 -0.103 RESID 124 (I): C 177.200 177.200 177.681 -0.481 RESID 124 (I): CA 63.100 63.100 63.929 -0.829 RESID 124 (I): CB 37.000 37.000 38.243 -1.243 RESID 125 (L): N 122.000 122.000 121.774 0.226 RESID 125 (L): HA 3.830 3.830 3.987 -0.157 RESID 125 (L): C 178.800 178.800 178.140 0.660 RESID 125 (L): CA 57.400 57.400 58.345 -0.945 RESID 125 (L): CB 40.800 40.800 41.714 -0.914 RESID 126 (L): N 118.200 118.200 117.755 0.445 RESID 126 (L): HA 3.960 3.960 4.157 -0.197 RESID 126 (L): C 179.100 179.100 178.374 0.726 RESID 126 (L): CA 57.800 57.800 57.175 0.625 RESID 126 (L): CB 40.800 40.800 40.966 -0.166 RESID 127 (Q): N 119.900 119.900 118.410 1.490 RESID 127 (Q): HA 3.970 3.970 4.251 -0.281 RESID 127 (Q): C 178.200 178.200 177.992 0.208 RESID 127 (Q): CA 59.000 59.000 57.901 1.099 RESID 127 (Q): CB 27.900 27.900 28.994 -1.094 RESID 128 (M): N 117.500 117.500 118.789 -1.289 RESID 128 (M): HA 4.360 4.360 4.134 0.226 RESID 128 (M): C 179.600 179.600 178.785 0.815 RESID 128 (M): CA 57.800 57.800 59.100 -1.300 RESID 128 (M): CB 33.500 33.500 32.565 0.935 RESID 129 (H): N 122.300 122.300 119.453 2.847 RESID 129 (H): HA 4.350 4.350 4.323 0.027 RESID 129 (H): C 177.000 177.000 177.647 -0.647 RESID 129 (H): CA 59.200 59.200 60.077 -0.877 RESID 129 (H): CB 31.100 31.100 29.797 1.303 RESID 130 (Q): N 116.700 116.700 117.092 -0.392 RESID 130 (Q): HA 3.760 3.760 4.056 -0.296 RESID 130 (Q): C 177.600 177.600 177.647 -0.047 RESID 130 (Q): CA 57.800 57.800 57.251 0.549 RESID 130 (Q): CB 28.300 28.300 29.224 -0.925 RESID 131 (N): N 114.200 114.200 117.710 -3.510 RESID 131 (N): HA 4.620 4.620 4.618 0.002 RESID 131 (N): C 176.600 176.600 176.238 0.362 RESID 131 (N): CA 52.300 52.300 53.630 -1.330 RESID 131 (N): CB 38.000 38.000 39.365 -1.365 RESID 132 (G): N 106.600 106.600 106.105 0.495 RESID 132 (G): C 175.300 175.300 175.387 -0.087 RESID 132 (G): CA 45.200 45.200 45.048 0.152 RESID 133 (D): N 122.900 122.900 122.185 0.715 RESID 133 (D): HA 4.370 4.370 4.549 -0.179 RESID 133 (D): C 178.700 178.700 177.534 1.166 RESID 133 (D): CA 56.700 56.700 56.258 0.442 RESID 133 (D): CB 40.000 40.000 40.778 -0.778 RESID 134 (L): N 118.900 118.900 118.979 -0.079 RESID 134 (L): HA 3.780 3.780 4.107 -0.327 RESID 134 (L): C 177.300 177.300 178.132 -0.832 RESID 134 (L): CA 57.300 57.300 57.091 0.209 RESID 134 (L): CB 40.000 40.000 41.743 -1.743 RESID 135 (V): N 116.600 116.600 118.729 -2.129 RESID 135 (V): HA 3.400 3.400 3.691 -0.291 RESID 135 (V): C 178.300 178.300 178.201 0.099 RESID 135 (V): CA 66.800 66.800 65.730 1.070 RESID 135 (V): CB 31.200 31.200 30.768 0.432 RESID 136 (E): N 118.600 118.600 120.092 -1.492 RESID 136 (E): HA 4.020 4.020 4.031 -0.011 RESID 136 (E): C 178.800 178.800 178.931 -0.131 RESID 136 (E): CA 58.000 58.000 59.438 -1.438 RESID 136 (E): CB 28.500 28.500 28.828 -0.328 RESID 137 (E): N 119.500 119.500 120.277 -0.777 RESID 137 (E): HA 3.890 3.890 4.083 -0.193 RESID 137 (E): C 179.500 179.500 179.299 0.201 RESID 137 (E): CA 58.000 58.000 58.887 -0.887 RESID 137 (E): CB 28.600 28.600 29.301 -0.701 RESID 138 (L): N 117.400 117.400 119.491 -2.091 RESID 138 (L): HA 3.890 3.890 3.990 -0.100 RESID 138 (L): C 179.200 179.200 178.842 0.358 RESID 138 (L): CA 57.500 57.500 57.538 -0.038 RESID 138 (L): CB 39.300 39.300 41.895 -2.595 RESID 139 (K): N 121.100 121.100 120.100 1.000 RESID 139 (K): HA 3.850 3.850 4.151 -0.301 RESID 139 (K): C 180.900 180.900 179.810 1.090 RESID 139 (K): CA 59.600 59.600 59.569 0.031 RESID 139 (K): CB 31.800 31.800 32.268 -0.468 RESID 140 (K): N 119.800 119.800 118.997 0.803 RESID 140 (K): HA 3.940 3.940 4.113 -0.173 RESID 140 (K): C 177.600 177.600 177.447 0.153 RESID 140 (K): CA 58.700 58.700 58.443 0.257 RESID 140 (K): CB 31.900 31.900 32.347 -0.447 RESID 141 (L): N 116.600 116.600 119.123 -2.523 RESID 141 (L): HA 4.320 4.320 4.391 -0.071 RESID 141 (L): C 176.400 176.400 177.558 -1.158 RESID 141 (L): CA 53.600 53.600 54.867 -1.267 RESID 141 (L): CB 42.000 42.000 41.669 0.331 RESID 142 (G): N 107.200 107.200 107.607 -0.407 RESID 142 (G): C 173.900 173.900 174.666 -0.766 RESID 142 (G): CA 45.000 45.000 45.528 -0.528 RESID 143 (I): N 121.600 121.600 121.290 0.310 RESID 143 (I): HA 4.020 4.020 4.099 -0.079 RESID 143 (I): C 173.900 173.900 175.458 -1.558 RESID 143 (I): CA 60.000 60.000 61.157 -1.157 RESID 143 (I): CB 38.700 38.700 38.838 -0.138 RESID 144 (H): N 128.000 128.000 126.248 1.752 RESID 144 (H): HA 4.340 4.340 4.710 -0.370 RESID 144 (H): C 173.800 173.800 174.736 -0.936 RESID 144 (H): CA 54.300 54.300 55.172 -0.872 RESID 144 (H): CB 28.600 28.600 30.354 -1.754 RESID 145 (S): N 121.400 121.400 123.323 -1.923 RESID 145 (S): HA 4.470 4.470 4.511 -0.041 RESID 145 (S): CA 57.800 57.800 58.292 -0.492 RESID 145 (S): CB 62.200 62.200 63.803 -1.603 RESID 146 (A): N 130.100 130.100 131.027 -0.927 RESID 146 (A): HA 4.180 4.180 4.150 0.030 RESID 146 (A): C 178.100 178.100 178.742 -0.642 RESID 146 (A): CA 52.900 52.900 54.018 -1.118 RESID 146 (A): CB 17.700 17.700 18.836 -1.136 RESID 147 (L): N 117.800 117.800 118.137 -0.337 RESID 147 (L): HA 4.060 4.060 4.154 -0.094 RESID 147 (L): C 177.700 177.700 178.356 -0.656 RESID 147 (L): CA 55.100 55.100 55.514 -0.414 RESID 147 (L): CB 40.400 40.400 41.415 -1.015 RESID 148 (L): N 120.100 120.100 119.934 0.166 RESID 148 (L): HA 4.180 4.180 4.019 0.161 RESID 148 (L): C 176.500 176.500 177.979 -1.479 RESID 148 (L): CA 54.700 54.700 57.467 -2.767 RESID 148 (L): CB 42.000 42.000 41.004 0.996 RESID 149 (D): N 121.900 121.900 118.816 3.084 RESID 149 (D): HA 4.600 4.600 4.622 -0.022 RESID 149 (D): C 174.800 174.800 176.200 -1.400 RESID 149 (D): CA 53.900 53.900 54.198 -0.298 RESID 149 (D): CB 40.600 40.600 40.987 -0.387 N HA C CA CB H RESID 3 (F): 1.473 -0.151 -0.228 0.097 -0.870 ----- RESID 4 (T): 3.615 -0.338 -0.442 -0.342 -1.855 ----- RESID 36 (A): 0.095 -0.431 0.944 0.149 -1.034 ----- RESID 37 (G): -1.015 ----- 0.323 0.257 ----- ----- RESID 38 (G): -0.977 ----- 0.065 -0.248 ----- ----- RESID 39 (G): 1.761 ----- 0.420 -0.425 ----- ----- RESID 40 (G): -0.883 ----- 0.142 -0.853 ----- ----- RESID 41 (S): -0.159 -0.611 -0.458 2.113 -1.441 ----- RESID 42 (A): -1.606 -0.216 -0.265 -0.155 -0.923 ----- RESID 43 (E): 0.375 -0.060 0.834 0.060 -0.313 ----- RESID 44 (Q): -1.122 -0.213 0.075 -0.769 -1.143 ----- RESID 45 (L): 1.209 -0.243 -1.570 -1.684 -1.197 ----- RESID 46 (D): -0.984 -0.289 -1.076 -0.951 0.726 ----- RESID 47 (A): -4.864 -0.251 1.599 -0.225 -1.575 ----- RESID 48 (L): -1.009 -0.149 0.932 0.042 -0.648 ----- RESID 49 (V): -0.930 0.095 -1.446 -0.960 -0.189 ----- RESID 50 (K): -3.249 -0.274 0.939 0.796 0.921 ----- RESID 51 (K): 0.394 -0.251 -1.887 0.078 -0.521 ----- RESID 52 (D): -3.181 0.191 -0.330 -1.038 1.732 ----- RESID 53 (K): 0.997 -0.421 -0.493 2.744 -0.375 ----- RESID 54 (V): -1.694 -0.080 -0.491 -0.401 -0.043 ----- RESID 55 (V): -0.010 0.133 -1.095 -0.868 2.585 ----- RESID 56 (V): -7.492 0.379 -1.419 -2.874 0.071 ----- RESID 57 (F): -1.641 -0.073 0.677 -0.992 -0.823 ----- RESID 58 (L): 0.199 -0.125 0.330 -1.110 0.102 ----- RESID 59 (K): -2.688 0.009 -0.798 -0.376 0.521 ----- RESID 60 (G): 4.861 ----- -2.200 -1.813 ----- ----- RESID 61 (T): -2.918 -0.230 -0.512 -1.468 -1.341 ----- RESID 62 (P): ----- -0.491 0.398 0.475 -1.169 ----- RESID 63 (E): -3.994 -0.411 -0.234 1.750 -0.428 ----- RESID 64 (Q): -2.296 -0.323 -1.992 0.073 -1.847 ----- RESID 65 (P): ----- -0.142 0.421 0.442 0.110 ----- RESID 66 (Q): -4.282 0.609 -1.487 -3.303 0.679 ----- RESID 67 (C): 0.519 0.089 1.873 1.122 3.775 ----- RESID 68 (G): ----- ----- 1.293 0.271 ----- ----- RESID 69 (F): 10.245 0.730 1.677 -0.634 -0.250 ----- RESID 70 (S): 9.074 -0.202 ----- 1.796 -1.189 ----- RESID 71 (N): -0.388 -0.380 -0.936 0.882 1.381 ----- RESID 72 (A): -3.516 -0.055 -0.025 -0.061 -0.371 ----- RESID 73 (V): 1.042 -0.372 -1.199 0.380 -0.223 ----- RESID 74 (V): -2.536 -0.214 0.795 -0.104 -0.109 ----- RESID 75 (Q): -0.800 -0.105 -0.244 -1.004 -1.257 ----- RESID 76 (I): 0.161 -0.181 -0.589 -0.259 -0.749 ----- RESID 77 (L): -2.262 -0.213 -0.646 -0.442 -2.115 ----- RESID 78 (R): -0.737 -0.214 1.315 0.102 -0.474 ----- RESID 79 (L): 2.021 -0.138 -0.141 0.162 -0.368 ----- RESID 80 (H): -1.772 -0.417 -0.556 0.337 1.417 ----- RESID 81 (G): 4.182 ----- -0.121 0.257 ----- ----- RESID 82 (V): -2.346 -0.476 -0.455 0.422 -2.479 ----- RESID 83 (R): 2.916 -0.193 0.280 -0.220 0.334 ----- RESID 84 (D): -1.613 0.068 -1.306 0.190 -0.756 ----- RESID 85 (Y): 0.179 -0.078 -2.497 -1.304 0.377 ----- RESID 86 (A): 1.524 -0.453 -1.528 -0.003 0.095 ----- RESID 87 (A): -4.468 0.540 -0.602 -2.036 2.182 ----- RESID 88 (Y): -3.422 0.243 -0.634 -0.512 1.625 ----- RESID 89 (N): -1.193 0.070 1.276 -1.962 -0.496 ----- RESID 90 (V): -2.980 0.032 0.887 -1.231 -1.116 ----- RESID 91 (L): -0.808 -0.169 -0.915 -0.725 -1.383 ----- RESID 92 (D): -3.432 0.127 -0.459 -1.982 -0.475 ----- RESID 93 (D): -2.866 -0.072 -2.269 -1.226 -1.117 ----- RESID 94 (P): ----- -0.033 0.796 -1.135 -0.461 ----- RESID 95 (E): -0.065 -0.091 0.379 -0.870 -0.524 ----- RESID 96 (L): 3.595 -0.169 -1.648 -0.400 -0.521 ----- RESID 97 (R): -1.451 -0.347 -1.956 -0.184 0.388 ----- RESID 98 (Q): -3.808 -0.290 -1.045 -1.759 -0.596 ----- RESID 99 (G): -0.740 ----- 0.564 -0.805 ----- ----- RESID 100 (I): -1.692 0.100 -0.577 -1.394 -0.682 ----- RESID 101 (K): 3.798 -0.166 0.339 -0.918 -0.269 ----- RESID 102 (D): -0.553 -0.234 -1.114 -1.004 -1.552 ----- RESID 103 (Y): -1.206 -0.146 -0.621 -0.194 0.995 ----- RESID 104 (S): -0.660 -0.500 0.866 -0.768 -0.568 ----- RESID 105 (N): 1.123 -0.352 -1.032 -1.251 -0.974 ----- RESID 106 (W): 1.090 0.076 -0.147 -1.708 0.504 ----- RESID 107 (P): ----- -0.168 -0.530 -0.671 -0.605 ----- RESID 108 (T): -1.760 -0.161 -1.417 -1.273 0.873 ----- RESID 109 (I): -1.666 0.139 1.448 -1.110 0.073 ----- RESID 110 (P): ----- 0.623 -0.001 -0.949 4.527 ----- RESID 111 (Q): -3.310 -0.148 -0.142 1.165 0.983 ----- RESID 112 (V): 1.245 -0.290 -0.905 1.201 -2.004 ----- RESID 113 (Y): 2.683 -0.256 -0.601 0.478 0.282 ----- RESID 114 (L): -6.405 0.192 0.639 -1.769 -0.042 ----- RESID 115 (N): 2.145 0.100 -0.098 -1.587 0.471 ----- RESID 116 (G): 2.709 ----- -0.320 -0.447 ----- ----- RESID 117 (E): -1.030 0.003 -0.467 -0.604 -0.734 ----- RESID 118 (F): -0.212 -1.436 0.840 -0.804 -1.692 ----- RESID 119 (V): 0.976 -0.357 -0.356 -0.179 -1.614 ----- RESID 120 (G): -4.396 ----- ----- -0.841 ----- ----- RESID 121 (G): 0.044 ----- -2.058 -0.706 ----- ----- RESID 122 (C): -0.074 -0.478 -1.436 0.256 -0.192 ----- RESID 123 (D): -2.424 -0.263 1.581 0.642 -1.786 ----- RESID 124 (I): 1.472 -0.103 -0.481 -0.829 -1.243 ----- RESID 125 (L): 0.226 -0.157 0.660 -0.945 -0.914 ----- RESID 126 (L): 0.445 -0.197 0.726 0.625 -0.166 ----- RESID 127 (Q): 1.490 -0.281 0.208 1.099 -1.094 ----- RESID 128 (M): -1.289 0.226 0.815 -1.300 0.935 ----- RESID 129 (H): 2.847 0.027 -0.647 -0.877 1.303 ----- RESID 130 (Q): -0.392 -0.296 -0.047 0.549 -0.925 ----- RESID 131 (N): -3.510 0.002 0.362 -1.330 -1.365 ----- RESID 132 (G): 0.495 ----- -0.087 0.152 ----- ----- RESID 133 (D): 0.715 -0.179 1.166 0.442 -0.778 ----- RESID 134 (L): -0.079 -0.327 -0.832 0.209 -1.743 ----- RESID 135 (V): -2.129 -0.291 0.099 1.070 0.432 ----- RESID 136 (E): -1.492 -0.011 -0.131 -1.438 -0.328 ----- RESID 137 (E): -0.777 -0.193 0.201 -0.887 -0.701 ----- RESID 138 (L): -2.091 -0.100 0.358 -0.038 -2.595 ----- RESID 139 (K): 1.000 -0.301 1.090 0.031 -0.468 ----- RESID 140 (K): 0.803 -0.173 0.153 0.257 -0.447 ----- RESID 141 (L): -2.523 -0.071 -1.158 -1.267 0.331 ----- RESID 142 (G): -0.407 ----- -0.766 -0.528 ----- ----- RESID 143 (I): 0.310 -0.079 -1.558 -1.157 -0.138 ----- RESID 144 (H): 1.752 -0.370 -0.936 -0.872 -1.754 ----- RESID 145 (S): -1.923 -0.041 ----- -0.492 -1.603 ----- RESID 146 (A): -0.927 0.030 -0.642 -1.118 -1.136 ----- RESID 147 (L): -0.337 -0.094 -0.656 -0.414 -1.015 ----- RESID 148 (L): 0.166 0.161 -1.479 -2.767 0.996 ----- RESID 149 (D): 3.084 -0.022 -1.400 -0.298 -0.387 ----- DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 110 Average Difference: 0.458 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 117 Average Difference: 0.139 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 114 Average Difference: 0.265 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 117 Average Difference: 0.441 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 104 Average Difference: 0.335 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.549 -0.189 RESID 2 (S): C 173.800 173.800 173.632 0.168 RESID 2 (S): CA 58.000 58.000 58.516 -0.516 RESID 2 (S): CB 63.100 63.100 63.628 -0.528 RESID 3 (F): N 122.000 122.000 121.459 0.541 RESID 3 (F): HA 4.610 4.610 4.680 -0.070 RESID 3 (F): C 175.300 175.300 174.140 1.160 RESID 3 (F): CA 57.300 57.300 57.590 -0.290 RESID 3 (F): CB 39.300 39.300 40.730 -1.430 RESID 4 (T): N 116.900 116.900 116.973 -0.073 RESID 4 (T): HA 4.180 4.180 4.360 -0.180 RESID 4 (T): C 173.800 173.800 173.768 0.032 RESID 4 (T): CA 61.000 61.000 60.324 0.676 RESID 4 (T): CB 69.300 69.300 70.558 -1.258 RESID 36 (A): N 123.600 123.600 120.700 2.900 RESID 36 (A): HA 4.230 4.230 4.659 -0.429 RESID 36 (A): C 178.100 178.100 176.007 2.093 RESID 36 (A): CA 52.000 52.000 51.830 0.170 RESID 36 (A): CB 18.700 18.700 21.003 -2.303 RESID 37 (G): N 108.200 108.200 107.080 1.120 RESID 37 (G): C 174.500 174.500 173.287 1.213 RESID 37 (G): CA 44.800 44.800 44.385 0.415 RESID 38 (G): N 108.200 108.200 107.999 0.201 RESID 38 (G): C 174.500 174.500 175.059 -0.559 RESID 38 (G): CA 44.700 44.700 44.269 0.431 RESID 39 (G): N 108.600 108.600 109.195 -0.595 RESID 39 (G): C 174.100 174.100 175.735 -1.635 RESID 39 (G): CA 44.800 44.800 45.381 -0.581 RESID 40 (G): N 107.700 107.700 106.505 1.195 RESID 40 (G): C 174.100 174.100 175.035 -0.935 RESID 40 (G): CA 44.700 44.700 44.855 -0.155 RESID 41 (S): N 115.700 115.700 117.483 -1.783 RESID 41 (S): HA 4.220 4.220 4.480 -0.260 RESID 41 (S): C 174.800 174.800 175.370 -0.570 RESID 41 (S): CA 58.400 58.400 58.724 -0.323 RESID 41 (S): CB 63.100 63.100 63.956 -0.856 RESID 42 (A): N 124.700 124.700 128.391 -3.691 RESID 42 (A): HA 3.950 3.950 4.200 -0.250 RESID 42 (A): C 178.800 178.800 178.942 -0.142 RESID 42 (A): CA 54.700 54.700 55.543 -0.843 RESID 42 (A): CB 17.700 17.700 18.832 -1.132 RESID 43 (E): N 116.700 116.700 116.815 -0.115 RESID 43 (E): HA 3.950 3.950 4.048 -0.098 RESID 43 (E): C 178.800 178.800 177.412 1.388 RESID 43 (E): CA 58.500 58.500 58.128 0.372 RESID 43 (E): CB 28.600 28.600 28.289 0.311 RESID 44 (Q): N 119.400 119.400 119.641 -0.241 RESID 44 (Q): HA 3.970 3.970 4.191 -0.221 RESID 44 (Q): C 178.200 178.200 178.011 0.189 RESID 44 (Q): CA 57.600 57.600 57.974 -0.374 RESID 44 (Q): CB 28.100 28.100 29.067 -0.967 RESID 45 (L): N 121.700 121.700 120.774 0.926 RESID 45 (L): HA 3.570 3.570 3.736 -0.167 RESID 45 (L): C 177.300 177.300 178.701 -1.401 RESID 45 (L): CA 56.500 56.500 57.937 -1.437 RESID 45 (L): CB 39.500 39.500 40.577 -1.077 RESID 46 (D): N 118.000 118.000 119.101 -1.101 RESID 46 (D): HA 4.030 4.030 4.303 -0.273 RESID 46 (D): C 176.800 176.800 177.771 -0.971 RESID 46 (D): CA 56.600 56.600 57.360 -0.760 RESID 46 (D): CB 41.600 41.600 40.852 0.747 RESID 47 (A): N 116.100 116.100 121.601 -5.501 RESID 47 (A): HA 3.890 3.890 4.161 -0.271 RESID 47 (A): C 180.300 180.300 178.893 1.407 RESID 47 (A): CA 54.000 54.000 54.465 -0.465 RESID 47 (A): CB 17.400 17.400 18.525 -1.125 RESID 48 (L): N 117.800 117.800 118.281 -0.481 RESID 48 (L): HA 3.840 3.840 3.941 -0.101 RESID 48 (L): C 180.100 180.100 179.210 0.890 RESID 48 (L): CA 57.400 57.400 57.680 -0.280 RESID 48 (L): CB 41.900 41.900 42.398 -0.497 RESID 49 (V): N 112.100 112.100 114.810 -2.710 RESID 49 (V): HA 3.880 3.880 3.775 0.105 RESID 49 (V): C 176.000 176.000 177.483 -1.483 RESID 49 (V): CA 64.200 64.200 65.215 -1.015 RESID 49 (V): CB 31.000 31.000 31.091 -0.091 RESID 50 (K): N 115.400 115.400 118.980 -3.580 RESID 50 (K): HA 4.160 4.160 4.329 -0.169 RESID 50 (K): C 177.900 177.900 177.116 0.784 RESID 50 (K): CA 56.200 56.200 55.918 0.282 RESID 50 (K): CB 32.400 32.400 31.689 0.711 RESID 51 (K): N 119.000 119.000 118.749 0.251 RESID 51 (K): HA 3.920 3.920 4.209 -0.289 RESID 51 (K): C 174.700 174.700 176.279 -1.579 RESID 51 (K): CA 58.000 58.000 57.914 0.086 RESID 51 (K): CB 32.300 32.300 33.003 -0.703 RESID 52 (D): N 113.400 113.400 116.817 -3.417 RESID 52 (D): HA 4.990 4.990 4.885 0.105 RESID 52 (D): C 174.400 174.400 174.871 -0.471 RESID 52 (D): CA 51.800 51.800 52.581 -0.781 RESID 52 (D): CB 45.600 45.600 43.825 1.775 RESID 53 (K): N 119.500 119.500 119.123 0.377 RESID 53 (K): HA 4.010 4.010 4.358 -0.348 RESID 53 (K): C 176.100 176.100 176.534 -0.434 RESID 53 (K): CA 59.800 59.800 57.094 2.706 RESID 53 (K): CB 32.600 32.600 32.842 -0.242 RESID 54 (V): N 117.700 117.700 119.003 -1.303 RESID 54 (V): HA 4.620 4.620 4.533 0.087 RESID 54 (V): C 173.700 173.700 174.177 -0.477 RESID 54 (V): CA 60.900 60.900 61.199 -0.299 RESID 54 (V): CB 32.300 32.300 31.965 0.335 RESID 55 (V): N 127.100 127.100 126.941 0.159 RESID 55 (V): HA 4.950 4.950 4.615 0.335 RESID 55 (V): C 174.400 174.400 175.163 -0.763 RESID 55 (V): CA 60.600 60.600 61.618 -1.018 RESID 55 (V): CB 35.200 35.200 32.405 2.795 RESID 56 (V): N 119.700 119.700 127.948 -8.248 RESID 56 (V): HA 5.440 5.440 4.992 0.448 RESID 56 (V): C 173.400 173.400 174.804 -1.404 RESID 56 (V): CA 58.000 58.000 61.181 -3.181 RESID 56 (V): CB 34.800 34.800 34.475 0.325 RESID 57 (F): N 122.400 122.400 124.189 -1.789 RESID 57 (F): HA 5.210 5.210 5.242 -0.032 RESID 57 (F): C 174.800 174.800 174.051 0.749 RESID 57 (F): CA 56.400 56.400 57.387 -0.987 RESID 57 (F): CB 40.700 40.700 41.909 -1.209 RESID 58 (L): N 120.500 120.500 119.661 0.839 RESID 58 (L): HA 4.700 4.700 5.031 -0.331 RESID 58 (L): C 175.500 175.500 175.787 -0.287 RESID 58 (L): CA 53.000 53.000 53.909 -0.909 RESID 58 (L): CB 45.100 45.100 45.633 -0.533 RESID 59 (K): N 117.800 117.800 120.572 -2.772 RESID 59 (K): HA 4.350 4.350 4.451 -0.101 RESID 59 (K): C 175.200 175.200 175.801 -0.601 RESID 59 (K): CA 56.100 56.100 56.153 -0.053 RESID 59 (K): CB 31.300 31.300 30.556 0.744 RESID 60 (G): N 114.800 114.800 109.272 5.528 RESID 60 (G): C 170.300 170.300 172.546 -2.246 RESID 60 (G): CA 43.900 43.900 45.350 -1.450 RESID 61 (T): N 107.800 107.800 111.086 -3.286 RESID 61 (T): HA 4.740 4.740 4.990 -0.250 RESID 61 (T): C 173.100 173.100 174.285 -1.185 RESID 61 (T): CA 57.400 57.400 59.151 -1.751 RESID 61 (T): CB 68.800 68.800 70.370 -1.570 RESID 62 (P): HA 3.970 3.970 4.370 -0.400 RESID 62 (P): C 177.200 177.200 177.065 0.135 RESID 62 (P): CA 64.900 64.900 64.826 0.074 RESID 62 (P): CB 31.100 31.100 32.249 -1.149 RESID 63 (E): N 111.900 111.900 116.118 -4.218 RESID 63 (E): HA 3.940 3.940 4.322 -0.382 RESID 63 (E): C 176.500 176.500 176.566 -0.066 RESID 63 (E): CA 58.100 58.100 56.556 1.544 RESID 63 (E): CB 29.200 29.200 29.199 0.001 RESID 64 (Q): N 117.700 117.700 119.914 -2.214 RESID 64 (Q): HA 4.480 4.480 4.799 -0.319 RESID 64 (Q): C 171.500 171.500 173.621 -2.121 RESID 64 (Q): CA 52.400 52.400 52.439 -0.039 RESID 64 (Q): CB 29.100 29.100 30.987 -1.887 RESID 65 (P): HA 4.550 4.550 4.668 -0.118 RESID 65 (P): C 177.900 177.900 177.236 0.664 RESID 65 (P): CA 63.000 63.000 62.428 0.572 RESID 65 (P): CB 31.700 31.700 31.088 0.612 RESID 66 (Q): N 119.700 119.700 121.056 -1.356 RESID 66 (Q): HA 4.500 4.500 3.965 0.535 RESID 66 (Q): C 174.400 174.400 176.074 -1.674 RESID 66 (Q): CA 54.600 54.600 57.872 -3.272 RESID 66 (Q): CB 29.100 29.100 28.526 0.575 RESID 67 (C): N 116.700 116.700 114.724 1.976 RESID 67 (C): HA 4.700 4.700 4.485 0.215 RESID 67 (C): C 176.500 176.500 174.220 2.280 RESID 67 (C): CA 58.700 58.700 57.879 0.821 RESID 67 (C): CB 32.800 32.800 30.361 2.439 RESID 68 (G): C 176.500 176.500 173.422 3.078 RESID 68 (G): CA 45.900 45.900 45.430 0.470 RESID 69 (F): N 125.800 125.800 113.400 12.400 RESID 69 (F): HA 4.710 4.710 4.068 0.642 RESID 69 (F): C 178.300 178.300 175.782 2.518 RESID 69 (F): CA 59.900 59.900 57.777 2.123 RESID 69 (F): CB 37.900 37.900 36.531 1.369 RESID 70 (S): N 124.200 124.200 116.255 7.945 RESID 70 (S): HA 3.980 3.980 4.068 -0.088 RESID 70 (S): CA 63.800 63.800 61.677 2.123 RESID 70 (S): CB 62.000 62.000 63.261 -1.261 RESID 71 (N): N 118.500 118.500 120.316 -1.816 RESID 71 (N): HA 4.150 4.150 4.537 -0.387 RESID 71 (N): C 175.800 175.800 176.409 -0.609 RESID 71 (N): CA 56.400 56.400 55.093 1.307 RESID 71 (N): CB 38.800 38.800 38.249 0.551 RESID 72 (A): N 119.900 119.900 123.458 -3.558 RESID 72 (A): HA 3.980 3.980 4.093 -0.113 RESID 72 (A): C 179.700 179.700 179.604 0.096 RESID 72 (A): CA 54.800 54.800 54.795 0.005 RESID 72 (A): CB 17.700 17.700 18.272 -0.572 RESID 73 (V): N 115.700 115.700 114.299 1.401 RESID 73 (V): HA 3.340 3.340 3.605 -0.265 RESID 73 (V): C 176.300 176.300 177.526 -1.226 RESID 73 (V): CA 66.200 66.200 65.964 0.236 RESID 73 (V): CB 31.100 31.100 31.362 -0.262 RESID 74 (V): N 118.100 118.100 120.543 -2.443 RESID 74 (V): HA 3.330 3.330 3.533 -0.203 RESID 74 (V): C 178.800 178.800 178.063 0.737 RESID 74 (V): CA 66.100 66.100 66.279 -0.179 RESID 74 (V): CB 31.100 31.100 31.433 -0.333 RESID 75 (Q): N 119.000 119.000 119.838 -0.838 RESID 75 (Q): HA 3.910 3.910 3.996 -0.086 RESID 75 (Q): C 178.500 178.500 178.776 -0.276 RESID 75 (Q): CA 57.900 57.900 59.380 -1.480 RESID 75 (Q): CB 27.100 27.100 28.541 -1.441 RESID 76 (I): N 120.600 120.600 120.405 0.195 RESID 76 (I): HA 3.320 3.320 3.462 -0.142 RESID 76 (I): C 177.600 177.600 178.201 -0.601 RESID 76 (I): CA 64.700 64.700 64.984 -0.284 RESID 76 (I): CB 36.900 36.900 37.672 -0.772 RESID 77 (L): N 117.800 117.800 120.248 -2.448 RESID 77 (L): HA 3.730 3.730 3.943 -0.213 RESID 77 (L): C 178.400 178.400 179.107 -0.707 RESID 77 (L): CA 58.100 58.100 58.496 -0.396 RESID 77 (L): CB 39.400 39.400 41.509 -2.109 RESID 78 (R): N 118.800 118.800 119.788 -0.988 RESID 78 (R): HA 4.080 4.080 4.262 -0.182 RESID 78 (R): C 180.800 180.800 179.483 1.317 RESID 78 (R): CA 58.900 58.900 58.952 -0.052 RESID 78 (R): CB 29.300 29.300 29.844 -0.544 RESID 79 (L): N 123.200 123.200 120.761 2.439 RESID 79 (L): HA 3.890 3.890 4.052 -0.162 RESID 79 (L): C 178.200 178.200 177.917 0.283 RESID 79 (L): CA 57.500 57.500 57.453 0.047 RESID 79 (L): CB 41.500 41.500 41.844 -0.345 RESID 80 (H): N 112.200 112.200 113.520 -1.320 RESID 80 (H): HA 4.100 4.100 4.523 -0.423 RESID 80 (H): C 176.000 176.000 176.757 -0.757 RESID 80 (H): CA 58.000 58.000 57.674 0.326 RESID 80 (H): CB 31.700 31.700 30.170 1.530 RESID 81 (G): N 111.700 111.700 107.218 4.482 RESID 81 (G): C 174.000 174.000 173.701 0.299 RESID 81 (G): CA 45.600 45.600 45.676 -0.076 RESID 82 (V): N 120.400 120.400 123.083 -2.683 RESID 82 (V): HA 3.810 3.810 4.309 -0.499 RESID 82 (V): C 174.800 174.800 175.700 -0.900 RESID 82 (V): CA 62.200 62.200 62.533 -0.333 RESID 82 (V): CB 29.700 29.700 32.198 -2.498 RESID 83 (R): N 126.600 126.600 124.708 1.892 RESID 83 (R): HA 4.360 4.360 4.461 -0.101 RESID 83 (R): C 176.000 176.000 176.052 -0.052 RESID 83 (R): CA 55.600 55.600 56.521 -0.921 RESID 83 (R): CB 31.100 31.100 30.994 0.106 RESID 84 (D): N 118.400 118.400 120.495 -2.095 RESID 84 (D): HA 4.550 4.550 4.436 0.114 RESID 84 (D): C 174.200 174.200 174.802 -0.602 RESID 84 (D): CA 53.000 53.000 53.360 -0.360 RESID 84 (D): CB 40.000 40.000 39.330 0.670 RESID 85 (Y): N 116.200 116.200 115.748 0.452 RESID 85 (Y): HA 4.750 4.750 4.783 -0.033 RESID 85 (Y): C 173.100 173.100 175.719 -2.619 RESID 85 (Y): CA 55.000 55.000 56.300 -1.300 RESID 85 (Y): CB 39.200 39.200 38.694 0.506 RESID 86 (A): N 125.000 125.000 123.676 1.324 RESID 86 (A): HA 4.220 4.220 4.585 -0.365 RESID 86 (A): C 174.300 174.300 175.788 -1.488 RESID 86 (A): CA 50.800 50.800 50.706 0.094 RESID 86 (A): CB 20.400 20.400 20.180 0.220 RESID 87 (A): N 124.400 124.400 129.668 -5.268 RESID 87 (A): HA 5.170 5.170 4.588 0.582 RESID 87 (A): C 175.400 175.400 176.030 -0.630 RESID 87 (A): CA 48.900 48.900 50.884 -1.984 RESID 87 (A): CB 21.400 21.400 19.160 2.240 RESID 88 (Y): N 121.100 121.100 124.503 -3.403 RESID 88 (Y): HA 4.490 4.490 4.217 0.273 RESID 88 (Y): C 174.100 174.100 174.832 -0.732 RESID 88 (Y): CA 56.900 56.900 57.916 -1.016 RESID 88 (Y): CB 40.200 40.200 38.601 1.599 RESID 89 (N): N 122.300 122.300 123.969 -1.669 RESID 89 (N): HA 5.190 5.190 5.152 0.038 RESID 89 (N): C 178.000 178.000 176.570 1.430 RESID 89 (N): CA 50.800 50.800 52.731 -1.931 RESID 89 (N): CB 38.000 38.000 38.669 -0.669 RESID 90 (V): N 117.900 117.900 122.143 -4.243 RESID 90 (V): HA 4.180 4.180 4.275 -0.095 RESID 90 (V): C 176.700 176.700 175.283 1.417 RESID 90 (V): CA 62.200 62.200 62.746 -0.546 RESID 90 (V): CB 30.500 30.500 30.695 -0.195 RESID 91 (L): N 118.900 118.900 119.873 -0.973 RESID 91 (L): HA 4.060 4.060 4.364 -0.304 RESID 91 (L): C 177.500 177.500 178.197 -0.697 RESID 91 (L): CA 56.000 56.000 56.376 -0.376 RESID 91 (L): CB 40.400 40.400 41.798 -1.398 RESID 92 (D): N 115.500 115.500 119.221 -3.721 RESID 92 (D): HA 4.670 4.670 4.528 0.142 RESID 92 (D): C 175.500 175.500 176.115 -0.615 RESID 92 (D): CA 54.100 54.100 56.172 -2.072 RESID 92 (D): CB 41.000 41.000 41.596 -0.596 RESID 93 (D): N 115.000 115.000 118.592 -3.592 RESID 93 (D): HA 5.030 5.030 5.085 -0.055 RESID 93 (D): C 172.800 172.800 175.276 -2.476 RESID 93 (D): CA 50.500 50.500 51.826 -1.326 RESID 93 (D): CB 41.900 41.900 42.929 -1.029 RESID 94 (P): HA 4.270 4.270 4.298 -0.028 RESID 94 (P): C 179.300 179.300 178.298 1.002 RESID 94 (P): CA 64.100 64.100 65.112 -1.012 RESID 94 (P): CB 31.800 31.800 32.267 -0.467 RESID 95 (E): N 118.600 118.600 118.295 0.305 RESID 95 (E): HA 4.040 4.040 4.113 -0.073 RESID 95 (E): C 179.500 179.500 178.790 0.710 RESID 95 (E): CA 58.600 58.600 59.285 -0.685 RESID 95 (E): CB 28.600 28.600 28.654 -0.054 RESID 96 (L): N 123.800 123.800 120.313 3.487 RESID 96 (L): HA 3.890 3.890 4.048 -0.158 RESID 96 (L): C 177.200 177.200 178.813 -1.613 RESID 96 (L): CA 57.100 57.100 57.444 -0.344 RESID 96 (L): CB 41.300 41.300 41.829 -0.529 RESID 97 (R): N 117.900 117.900 119.690 -1.790 RESID 97 (R): HA 3.540 3.540 3.895 -0.355 RESID 97 (R): C 176.400 176.400 178.701 -2.301 RESID 97 (R): CA 59.900 59.900 60.215 -0.315 RESID 97 (R): CB 30.400 30.400 30.073 0.327 RESID 98 (Q): N 114.400 114.400 118.107 -3.707 RESID 98 (Q): HA 3.820 3.820 4.129 -0.309 RESID 98 (Q): C 177.500 177.500 178.366 -0.866 RESID 98 (Q): CA 56.900 56.900 58.965 -2.065 RESID 98 (Q): CB 28.000 28.000 28.548 -0.548 RESID 99 (G): N 107.700 107.700 108.767 -1.067 RESID 99 (G): C 176.700 176.700 176.287 0.413 RESID 99 (G): CA 46.500 46.500 47.483 -0.983 RESID 100 (I): N 120.900 120.900 122.320 -1.420 RESID 100 (I): HA 3.980 3.980 3.849 0.131 RESID 100 (I): C 176.800 176.800 177.483 -0.683 RESID 100 (I): CA 60.500 60.500 61.252 -0.752 RESID 100 (I): CB 37.500 37.500 37.970 -0.470 RESID 101 (K): N 124.600 124.600 120.658 3.942 RESID 101 (K): HA 4.080 4.080 4.328 -0.248 RESID 101 (K): C 178.900 178.900 178.116 0.784 RESID 101 (K): CA 58.700 58.700 59.718 -1.018 RESID 101 (K): CB 31.800 31.800 32.267 -0.467 RESID 102 (D): N 118.700 118.700 118.013 0.687 RESID 102 (D): HA 4.250 4.250 4.562 -0.312 RESID 102 (D): C 177.700 177.700 178.914 -1.214 RESID 102 (D): CA 56.200 56.200 56.874 -0.674 RESID 102 (D): CB 39.700 39.700 41.337 -1.637 RESID 103 (Y): N 120.300 120.300 120.234 0.066 RESID 103 (Y): HA 4.060 4.060 4.229 -0.169 RESID 103 (Y): C 176.600 176.600 177.594 -0.994 RESID 103 (Y): CA 60.500 60.500 61.120 -0.620 RESID 103 (Y): CB 39.900 39.900 39.070 0.830 RESID 104 (S): N 110.900 110.900 114.687 -3.787 RESID 104 (S): HA 3.900 3.900 4.357 -0.457 RESID 104 (S): C 174.600 174.600 174.950 -0.350 RESID 104 (S): CA 57.700 57.700 59.665 -1.965 RESID 104 (S): CB 63.900 63.900 63.477 0.423 RESID 105 (N): N 117.900 117.900 117.044 0.856 RESID 105 (N): HA 4.200 4.200 4.513 -0.313 RESID 105 (N): C 173.200 173.200 173.906 -0.706 RESID 105 (N): CA 53.800 53.800 54.734 -0.934 RESID 105 (N): CB 37.200 37.200 38.165 -0.965 RESID 106 (W): N 120.600 120.600 118.558 2.042 RESID 106 (W): HA 5.080 5.080 5.121 -0.041 RESID 106 (W): C 175.400 175.400 174.904 0.496 RESID 106 (W): CA 53.500 53.500 55.093 -1.593 RESID 106 (W): CB 31.000 31.000 31.474 -0.474 RESID 107 (P): HA 4.170 4.170 4.376 -0.206 RESID 107 (P): C 175.900 175.900 176.283 -0.383 RESID 107 (P): CA 63.700 63.700 65.026 -1.326 RESID 107 (P): CB 31.600 31.600 32.116 -0.516 RESID 108 (T): N 110.500 110.500 111.822 -1.322 RESID 108 (T): HA 4.300 4.300 4.638 -0.338 RESID 108 (T): C 171.400 171.400 172.657 -1.257 RESID 108 (T): CA 60.400 60.400 61.888 -1.488 RESID 108 (T): CB 70.400 70.400 70.669 -0.269 RESID 109 (I): N 123.100 123.100 121.932 1.168 RESID 109 (I): HA 4.260 4.260 4.928 -0.668 RESID 109 (I): C 175.000 175.000 173.761 1.239 RESID 109 (I): CA 55.900 55.900 57.541 -1.641 RESID 109 (I): CB 40.100 40.100 39.875 0.225 RESID 110 (P): HA 5.340 5.340 5.357 -0.017 RESID 110 (P): C 175.600 175.600 175.813 -0.213 RESID 110 (P): CA 61.500 61.500 62.044 -0.543 RESID 110 (P): CB 37.500 37.500 32.724 4.776 RESID 111 (Q): N 114.700 114.700 120.805 -6.105 RESID 111 (Q): HA 4.930 4.930 5.444 -0.514 RESID 111 (Q): C 174.100 174.100 174.637 -0.537 RESID 111 (Q): CA 55.400 55.400 54.762 0.638 RESID 111 (Q): CB 33.900 33.900 32.960 0.940 RESID 112 (V): N 121.000 121.000 120.112 0.888 RESID 112 (V): HA 4.780 4.780 5.249 -0.469 RESID 112 (V): C 172.300 172.300 173.548 -1.248 RESID 112 (V): CA 61.200 61.200 60.324 0.876 RESID 112 (V): CB 33.500 33.500 35.643 -2.143 RESID 113 (Y): N 128.400 128.400 126.783 1.617 RESID 113 (Y): HA 4.970 4.970 5.189 -0.219 RESID 113 (Y): C 173.800 173.800 174.523 -0.723 RESID 113 (Y): CA 56.700 56.700 56.610 0.090 RESID 113 (Y): CB 41.000 41.000 40.344 0.656 RESID 114 (L): N 117.900 117.900 123.861 -5.961 RESID 114 (L): HA 5.330 5.330 5.170 0.160 RESID 114 (L): C 178.300 178.300 177.629 0.671 RESID 114 (L): CA 52.100 52.100 53.605 -1.505 RESID 114 (L): CB 43.300 43.300 43.651 -0.351 RESID 115 (N): N 125.000 125.000 122.749 2.251 RESID 115 (N): HA 4.500 4.500 4.443 0.057 RESID 115 (N): C 175.500 175.500 175.457 0.043 RESID 115 (N): CA 52.700 52.700 54.179 -1.479 RESID 115 (N): CB 38.700 38.700 37.996 0.704 RESID 116 (G): N 105.000 105.000 103.369 1.631 RESID 116 (G): C 172.900 172.900 173.025 -0.125 RESID 116 (G): CA 45.100 45.100 45.859 -0.759 RESID 117 (E): N 118.900 118.900 118.388 0.512 RESID 117 (E): HA 4.750 4.750 5.030 -0.281 RESID 117 (E): C 174.700 174.700 174.409 0.291 RESID 117 (E): CA 54.000 54.000 54.043 -0.043 RESID 117 (E): CB 31.600 31.600 33.530 -1.930 RESID 118 (F): N 124.400 124.400 123.943 0.457 RESID 118 (F): HA 3.190 3.190 4.075 -0.885 RESID 118 (F): C 175.500 175.500 175.107 0.393 RESID 118 (F): CA 57.500 57.500 57.416 0.084 RESID 118 (F): CB 38.100 38.100 39.292 -1.192 RESID 119 (V): N 126.900 126.900 124.008 2.892 RESID 119 (V): HA 3.710 3.710 4.138 -0.428 RESID 119 (V): C 174.200 174.200 174.578 -0.378 RESID 119 (V): CA 61.900 61.900 62.287 -0.387 RESID 119 (V): CB 32.400 32.400 33.978 -1.578 RESID 120 (G): N 101.400 101.400 105.787 -4.387 RESID 120 (G): CA 44.100 44.100 45.154 -1.054 RESID 121 (G): N 106.300 106.300 105.603 0.697 RESID 121 (G): C 173.100 173.100 174.740 -1.640 RESID 121 (G): CA 43.200 43.200 43.429 -0.229 RESID 122 (C): N 119.400 119.400 119.838 -0.438 RESID 122 (C): HA 3.660 3.660 4.111 -0.451 RESID 122 (C): C 174.800 174.800 175.979 -1.179 RESID 122 (C): CA 61.800 61.800 61.026 0.774 RESID 122 (C): CB 26.600 26.600 26.785 -0.184 RESID 123 (D): N 117.700 117.700 120.261 -2.561 RESID 123 (D): HA 4.240 4.240 4.275 -0.035 RESID 123 (D): C 179.100 179.100 177.838 1.262 RESID 123 (D): CA 57.700 57.700 56.928 0.772 RESID 123 (D): CB 39.200 39.200 40.940 -1.740 RESID 124 (I): N 120.700 120.700 119.884 0.816 RESID 124 (I): HA 3.720 3.720 3.794 -0.074 RESID 124 (I): C 177.200 177.200 177.936 -0.736 RESID 124 (I): CA 63.100 63.100 62.313 0.787 RESID 124 (I): CB 37.000 37.000 37.201 -0.201 RESID 125 (L): N 122.000 122.000 121.686 0.314 RESID 125 (L): HA 3.830 3.830 3.966 -0.136 RESID 125 (L): C 178.800 178.800 178.225 0.575 RESID 125 (L): CA 57.400 57.400 58.412 -1.012 RESID 125 (L): CB 40.800 40.800 41.620 -0.820 RESID 126 (L): N 118.200 118.200 116.578 1.622 RESID 126 (L): HA 3.960 3.960 4.022 -0.062 RESID 126 (L): C 179.100 179.100 178.791 0.309 RESID 126 (L): CA 57.800 57.800 57.137 0.663 RESID 126 (L): CB 40.800 40.800 40.881 -0.081 RESID 127 (Q): N 119.900 119.900 118.144 1.756 RESID 127 (Q): HA 3.970 3.970 4.116 -0.146 RESID 127 (Q): C 178.200 178.200 178.573 -0.373 RESID 127 (Q): CA 59.000 59.000 58.171 0.829 RESID 127 (Q): CB 27.900 27.900 28.568 -0.668 RESID 128 (M): N 117.500 117.500 118.098 -0.598 RESID 128 (M): HA 4.360 4.360 4.522 -0.162 RESID 128 (M): C 179.600 179.600 178.958 0.642 RESID 128 (M): CA 57.800 57.800 58.508 -0.708 RESID 128 (M): CB 33.500 33.500 32.773 0.728 RESID 129 (H): N 122.300 122.300 119.840 2.460 RESID 129 (H): HA 4.350 4.350 4.374 -0.024 RESID 129 (H): C 177.000 177.000 177.616 -0.616 RESID 129 (H): CA 59.200 59.200 60.178 -0.978 RESID 129 (H): CB 31.100 31.100 29.791 1.310 RESID 130 (Q): N 116.700 116.700 117.003 -0.303 RESID 130 (Q): HA 3.760 3.760 4.093 -0.333 RESID 130 (Q): C 177.600 177.600 177.648 -0.048 RESID 130 (Q): CA 57.800 57.800 57.370 0.430 RESID 130 (Q): CB 28.300 28.300 29.186 -0.886 RESID 131 (N): N 114.200 114.200 117.972 -3.772 RESID 131 (N): HA 4.620 4.620 4.603 0.017 RESID 131 (N): C 176.600 176.600 176.471 0.129 RESID 131 (N): CA 52.300 52.300 53.988 -1.688 RESID 131 (N): CB 38.000 38.000 39.797 -1.797 RESID 132 (G): N 106.600 106.600 108.831 -2.231 RESID 132 (G): C 175.300 175.300 174.486 0.814 RESID 132 (G): CA 45.200 45.200 44.947 0.253 RESID 133 (D): N 122.900 122.900 121.782 1.118 RESID 133 (D): HA 4.370 4.370 4.553 -0.183 RESID 133 (D): C 178.700 178.700 177.782 0.918 RESID 133 (D): CA 56.700 56.700 56.668 0.032 RESID 133 (D): CB 40.000 40.000 40.643 -0.643 RESID 134 (L): N 118.900 118.900 118.880 0.020 RESID 134 (L): HA 3.780 3.780 4.069 -0.289 RESID 134 (L): C 177.300 177.300 177.782 -0.482 RESID 134 (L): CA 57.300 57.300 56.938 0.362 RESID 134 (L): CB 40.000 40.000 41.639 -1.639 RESID 135 (V): N 116.600 116.600 119.020 -2.420 RESID 135 (V): HA 3.400 3.400 3.696 -0.296 RESID 135 (V): C 178.300 178.300 178.131 0.169 RESID 135 (V): CA 66.800 66.800 65.651 1.149 RESID 135 (V): CB 31.200 31.200 30.843 0.357 RESID 136 (E): N 118.600 118.600 119.147 -0.547 RESID 136 (E): HA 4.020 4.020 4.017 0.003 RESID 136 (E): C 178.800 178.800 179.197 -0.397 RESID 136 (E): CA 58.000 58.000 59.199 -1.199 RESID 136 (E): CB 28.500 28.500 28.753 -0.253 RESID 137 (E): N 119.500 119.500 119.536 -0.036 RESID 137 (E): HA 3.890 3.890 4.184 -0.294 RESID 137 (E): C 179.500 179.500 178.521 0.979 RESID 137 (E): CA 58.000 58.000 58.171 -0.171 RESID 137 (E): CB 28.600 28.600 29.459 -0.859 RESID 138 (L): N 117.400 117.400 119.187 -1.787 RESID 138 (L): HA 3.890 3.890 4.032 -0.142 RESID 138 (L): C 179.200 179.200 178.725 0.475 RESID 138 (L): CA 57.500 57.500 57.449 0.051 RESID 138 (L): CB 39.300 39.300 42.058 -2.758 RESID 139 (K): N 121.100 121.100 119.221 1.879 RESID 139 (K): HA 3.850 3.850 4.067 -0.217 RESID 139 (K): C 180.900 180.900 179.549 1.351 RESID 139 (K): CA 59.600 59.600 59.260 0.340 RESID 139 (K): CB 31.800 31.800 32.066 -0.266 RESID 140 (K): N 119.800 119.800 120.083 -0.283 RESID 140 (K): HA 3.940 3.940 4.075 -0.135 RESID 140 (K): C 177.600 177.600 177.777 -0.177 RESID 140 (K): CA 58.700 58.700 58.765 -0.065 RESID 140 (K): CB 31.900 31.900 32.242 -0.342 RESID 141 (L): N 116.600 116.600 116.113 0.487 RESID 141 (L): HA 4.320 4.320 4.459 -0.139 RESID 141 (L): C 176.400 176.400 178.025 -1.625 RESID 141 (L): CA 53.600 53.600 54.407 -0.807 RESID 141 (L): CB 42.000 42.000 41.898 0.102 RESID 142 (G): N 107.200 107.200 108.050 -0.850 RESID 142 (G): C 173.900 173.900 174.845 -0.945 RESID 142 (G): CA 45.000 45.000 45.451 -0.451 RESID 143 (I): N 121.600 121.600 121.080 0.520 RESID 143 (I): HA 4.020 4.020 3.961 0.059 RESID 143 (I): C 173.900 173.900 176.177 -2.277 RESID 143 (I): CA 60.000 60.000 61.746 -1.746 RESID 143 (I): CB 38.700 38.700 38.549 0.151 RESID 144 (H): N 128.000 128.000 127.410 0.590 RESID 144 (H): HA 4.340 4.340 4.513 -0.173 RESID 144 (H): C 173.800 173.800 174.804 -1.004 RESID 144 (H): CA 54.300 54.300 56.013 -1.712 RESID 144 (H): CB 28.600 28.600 29.600 -1.000 RESID 145 (S): N 121.400 121.400 123.667 -2.267 RESID 145 (S): HA 4.470 4.470 4.544 -0.074 RESID 145 (S): CA 57.800 57.800 58.218 -0.418 RESID 145 (S): CB 62.200 62.200 63.675 -1.475 RESID 146 (A): N 130.100 130.100 131.286 -1.186 RESID 146 (A): HA 4.180 4.180 4.195 -0.015 RESID 146 (A): C 178.100 178.100 179.414 -1.314 RESID 146 (A): CA 52.900 52.900 54.619 -1.719 RESID 146 (A): CB 17.700 17.700 18.896 -1.196 RESID 147 (L): N 117.800 117.800 117.686 0.114 RESID 147 (L): HA 4.060 4.060 3.984 0.076 RESID 147 (L): C 177.700 177.700 179.186 -1.486 RESID 147 (L): CA 55.100 55.100 56.207 -1.107 RESID 147 (L): CB 40.400 40.400 41.057 -0.657 RESID 148 (L): N 120.100 120.100 121.308 -1.208 RESID 148 (L): HA 4.180 4.180 3.932 0.248 RESID 148 (L): C 176.500 176.500 178.167 -1.667 RESID 148 (L): CA 54.700 54.700 58.010 -3.310 RESID 148 (L): CB 42.000 42.000 41.997 0.003 RESID 149 (D): N 121.900 121.900 116.300 5.600 RESID 149 (D): HA 4.600 4.600 4.810 -0.210 RESID 149 (D): C 174.800 174.800 175.450 -0.650 RESID 149 (D): CA 53.900 53.900 53.673 0.227 RESID 149 (D): CB 40.600 40.600 41.382 -0.782 N HA C CA CB H RESID 3 (F): 0.541 -0.070 1.160 -0.290 -1.430 ----- RESID 4 (T): -0.073 -0.180 0.032 0.676 -1.258 ----- RESID 36 (A): 2.900 -0.429 2.093 0.170 -2.303 ----- RESID 37 (G): 1.120 ----- 1.213 0.415 ----- ----- RESID 38 (G): 0.201 ----- -0.559 0.431 ----- ----- RESID 39 (G): -0.595 ----- -1.635 -0.581 ----- ----- RESID 40 (G): 1.195 ----- -0.935 -0.155 ----- ----- RESID 41 (S): -1.783 -0.260 -0.570 -0.323 -0.856 ----- RESID 42 (A): -3.691 -0.250 -0.142 -0.843 -1.132 ----- RESID 43 (E): -0.115 -0.098 1.388 0.372 0.311 ----- RESID 44 (Q): -0.241 -0.221 0.189 -0.374 -0.967 ----- RESID 45 (L): 0.926 -0.167 -1.401 -1.437 -1.077 ----- RESID 46 (D): -1.101 -0.273 -0.971 -0.760 0.747 ----- RESID 47 (A): -5.501 -0.271 1.407 -0.465 -1.125 ----- RESID 48 (L): -0.481 -0.101 0.890 -0.280 -0.497 ----- RESID 49 (V): -2.710 0.105 -1.483 -1.015 -0.091 ----- RESID 50 (K): -3.580 -0.169 0.784 0.282 0.711 ----- RESID 51 (K): 0.251 -0.289 -1.579 0.086 -0.703 ----- RESID 52 (D): -3.417 0.105 -0.471 -0.781 1.775 ----- RESID 53 (K): 0.377 -0.348 -0.434 2.706 -0.242 ----- RESID 54 (V): -1.303 0.087 -0.477 -0.299 0.335 ----- RESID 55 (V): 0.159 0.335 -0.763 -1.018 2.795 ----- RESID 56 (V): -8.248 0.448 -1.404 -3.181 0.325 ----- RESID 57 (F): -1.789 -0.032 0.749 -0.987 -1.209 ----- RESID 58 (L): 0.839 -0.331 -0.287 -0.909 -0.533 ----- RESID 59 (K): -2.772 -0.101 -0.601 -0.053 0.744 ----- RESID 60 (G): 5.528 ----- -2.246 -1.450 ----- ----- RESID 61 (T): -3.286 -0.250 -1.185 -1.751 -1.570 ----- RESID 62 (P): ----- -0.400 0.135 0.074 -1.149 ----- RESID 63 (E): -4.218 -0.382 -0.066 1.544 0.001 ----- RESID 64 (Q): -2.214 -0.319 -2.121 -0.039 -1.887 ----- RESID 65 (P): ----- -0.118 0.664 0.572 0.612 ----- RESID 66 (Q): -1.356 0.535 -1.674 -3.272 0.575 ----- RESID 67 (C): 1.976 0.215 2.280 0.821 2.439 ----- RESID 68 (G): ----- ----- 3.078 0.470 ----- ----- RESID 69 (F): 12.400 0.642 2.518 2.123 1.369 ----- RESID 70 (S): 7.945 -0.088 ----- 2.123 -1.261 ----- RESID 71 (N): -1.816 -0.387 -0.609 1.307 0.551 ----- RESID 72 (A): -3.558 -0.113 0.096 0.005 -0.572 ----- RESID 73 (V): 1.401 -0.265 -1.226 0.236 -0.262 ----- RESID 74 (V): -2.443 -0.203 0.737 -0.179 -0.333 ----- RESID 75 (Q): -0.838 -0.086 -0.276 -1.480 -1.441 ----- RESID 76 (I): 0.195 -0.142 -0.601 -0.284 -0.772 ----- RESID 77 (L): -2.448 -0.213 -0.707 -0.396 -2.109 ----- RESID 78 (R): -0.988 -0.182 1.317 -0.052 -0.544 ----- RESID 79 (L): 2.439 -0.162 0.283 0.047 -0.345 ----- RESID 80 (H): -1.320 -0.423 -0.757 0.326 1.530 ----- RESID 81 (G): 4.482 ----- 0.299 -0.076 ----- ----- RESID 82 (V): -2.683 -0.499 -0.900 -0.333 -2.498 ----- RESID 83 (R): 1.892 -0.101 -0.052 -0.921 0.106 ----- RESID 84 (D): -2.095 0.114 -0.602 -0.360 0.670 ----- RESID 85 (Y): 0.452 -0.033 -2.619 -1.300 0.506 ----- RESID 86 (A): 1.324 -0.365 -1.488 0.094 0.220 ----- RESID 87 (A): -5.268 0.582 -0.630 -1.984 2.240 ----- RESID 88 (Y): -3.403 0.273 -0.732 -1.016 1.599 ----- RESID 89 (N): -1.669 0.038 1.430 -1.931 -0.669 ----- RESID 90 (V): -4.243 -0.095 1.417 -0.546 -0.195 ----- RESID 91 (L): -0.973 -0.304 -0.697 -0.376 -1.398 ----- RESID 92 (D): -3.721 0.142 -0.615 -2.072 -0.596 ----- RESID 93 (D): -3.592 -0.055 -2.476 -1.326 -1.029 ----- RESID 94 (P): ----- -0.028 1.002 -1.012 -0.467 ----- RESID 95 (E): 0.305 -0.073 0.710 -0.685 -0.054 ----- RESID 96 (L): 3.487 -0.158 -1.613 -0.344 -0.529 ----- RESID 97 (R): -1.790 -0.355 -2.301 -0.315 0.327 ----- RESID 98 (Q): -3.707 -0.309 -0.866 -2.065 -0.548 ----- RESID 99 (G): -1.067 ----- 0.413 -0.983 ----- ----- RESID 100 (I): -1.420 0.131 -0.683 -0.752 -0.470 ----- RESID 101 (K): 3.942 -0.248 0.784 -1.018 -0.467 ----- RESID 102 (D): 0.687 -0.312 -1.214 -0.674 -1.637 ----- RESID 103 (Y): 0.066 -0.169 -0.994 -0.620 0.830 ----- RESID 104 (S): -3.787 -0.457 -0.350 -1.965 0.423 ----- RESID 105 (N): 0.856 -0.313 -0.706 -0.934 -0.965 ----- RESID 106 (W): 2.042 -0.041 0.496 -1.593 -0.474 ----- RESID 107 (P): ----- -0.206 -0.383 -1.326 -0.516 ----- RESID 108 (T): -1.322 -0.338 -1.257 -1.488 -0.269 ----- RESID 109 (I): 1.168 -0.668 1.239 -1.641 0.225 ----- RESID 110 (P): ----- -0.017 -0.213 -0.543 4.776 ----- RESID 111 (Q): -6.105 -0.514 -0.537 0.638 0.940 ----- RESID 112 (V): 0.888 -0.469 -1.248 0.876 -2.143 ----- RESID 113 (Y): 1.617 -0.219 -0.723 0.090 0.656 ----- RESID 114 (L): -5.961 0.160 0.671 -1.505 -0.351 ----- RESID 115 (N): 2.251 0.057 0.043 -1.479 0.704 ----- RESID 116 (G): 1.631 ----- -0.125 -0.759 ----- ----- RESID 117 (E): 0.512 -0.281 0.291 -0.043 -1.930 ----- RESID 118 (F): 0.457 -0.885 0.393 0.084 -1.192 ----- RESID 119 (V): 2.892 -0.428 -0.378 -0.387 -1.578 ----- RESID 120 (G): -4.387 ----- ----- -1.054 ----- ----- RESID 121 (G): 0.697 ----- -1.640 -0.229 ----- ----- RESID 122 (C): -0.438 -0.451 -1.179 0.774 -0.184 ----- RESID 123 (D): -2.561 -0.035 1.262 0.772 -1.740 ----- RESID 124 (I): 0.816 -0.074 -0.736 0.787 -0.201 ----- RESID 125 (L): 0.314 -0.136 0.575 -1.012 -0.820 ----- RESID 126 (L): 1.622 -0.062 0.309 0.663 -0.081 ----- RESID 127 (Q): 1.756 -0.146 -0.373 0.829 -0.668 ----- RESID 128 (M): -0.598 -0.162 0.642 -0.708 0.728 ----- RESID 129 (H): 2.460 -0.024 -0.616 -0.978 1.310 ----- RESID 130 (Q): -0.303 -0.333 -0.048 0.430 -0.886 ----- RESID 131 (N): -3.772 0.017 0.129 -1.688 -1.797 ----- RESID 132 (G): -2.231 ----- 0.814 0.253 ----- ----- RESID 133 (D): 1.118 -0.183 0.918 0.032 -0.643 ----- RESID 134 (L): 0.020 -0.289 -0.482 0.362 -1.639 ----- RESID 135 (V): -2.420 -0.296 0.169 1.149 0.357 ----- RESID 136 (E): -0.547 0.003 -0.397 -1.199 -0.253 ----- RESID 137 (E): -0.036 -0.294 0.979 -0.171 -0.859 ----- RESID 138 (L): -1.787 -0.142 0.475 0.051 -2.758 ----- RESID 139 (K): 1.879 -0.217 1.351 0.340 -0.266 ----- RESID 140 (K): -0.283 -0.135 -0.177 -0.065 -0.342 ----- RESID 141 (L): 0.487 -0.139 -1.625 -0.807 0.102 ----- RESID 142 (G): -0.850 ----- -0.945 -0.451 ----- ----- RESID 143 (I): 0.520 0.059 -2.277 -1.746 0.151 ----- RESID 144 (H): 0.590 -0.173 -1.004 -1.712 -1.000 ----- RESID 145 (S): -2.267 -0.074 ----- -0.418 -1.475 ----- RESID 146 (A): -1.186 -0.015 -1.314 -1.719 -1.196 ----- RESID 147 (L): 0.114 0.076 -1.486 -1.107 -0.657 ----- RESID 148 (L): -1.208 0.248 -1.667 -3.310 0.003 ----- RESID 149 (D): 5.600 -0.210 -0.650 0.227 -0.782 ----- DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 110 Average Difference: 0.457 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 117 Average Difference: 0.142 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 114 Average Difference: 0.247 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 117 Average Difference: 0.450 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 104 Average Difference: 0.315 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.456 -0.096 RESID 2 (S): C 173.800 173.800 173.954 -0.154 RESID 2 (S): CA 58.000 58.000 58.427 -0.427 RESID 2 (S): CB 63.100 63.100 63.994 -0.894 RESID 3 (F): N 122.000 122.000 120.395 1.605 RESID 3 (F): HA 4.610 4.610 4.892 -0.282 RESID 3 (F): C 175.300 175.300 176.313 -1.013 RESID 3 (F): CA 57.300 57.300 56.739 0.561 RESID 3 (F): CB 39.300 39.300 41.119 -1.819 RESID 4 (T): N 116.900 116.900 113.706 3.194 RESID 4 (T): HA 4.180 4.180 4.427 -0.247 RESID 4 (T): C 173.800 173.800 175.098 -1.298 RESID 4 (T): CA 61.000 61.000 62.260 -1.260 RESID 4 (T): CB 69.300 69.300 69.460 -0.160 RESID 36 (A): N 123.600 123.600 121.801 1.799 RESID 36 (A): HA 4.230 4.230 4.749 -0.519 RESID 36 (A): C 178.100 178.100 175.761 2.339 RESID 36 (A): CA 52.000 52.000 52.625 -0.625 RESID 36 (A): CB 18.700 18.700 20.703 -2.003 RESID 37 (G): N 108.200 108.200 109.116 -0.916 RESID 37 (G): C 174.500 174.500 173.758 0.742 RESID 37 (G): CA 44.800 44.800 45.300 -0.500 RESID 38 (G): N 108.200 108.200 107.418 0.782 RESID 38 (G): C 174.500 174.500 176.359 -1.859 RESID 38 (G): CA 44.700 44.700 44.557 0.143 RESID 39 (G): N 108.600 108.600 106.086 2.514 RESID 39 (G): C 174.100 174.100 173.981 0.119 RESID 39 (G): CA 44.800 44.800 45.224 -0.424 RESID 40 (G): N 107.700 107.700 107.121 0.579 RESID 40 (G): C 174.100 174.100 172.935 1.165 RESID 40 (G): CA 44.700 44.700 44.733 -0.033 RESID 41 (S): N 115.700 115.700 113.082 2.618 RESID 41 (S): HA 4.220 4.220 4.094 0.126 RESID 41 (S): C 174.800 174.800 175.653 -0.853 RESID 41 (S): CA 58.400 58.400 58.131 0.269 RESID 41 (S): CB 63.100 63.100 63.712 -0.612 RESID 42 (A): N 124.700 124.700 123.947 0.753 RESID 42 (A): HA 3.950 3.950 4.201 -0.251 RESID 42 (A): C 178.800 178.800 178.786 0.014 RESID 42 (A): CA 54.700 54.700 55.047 -0.347 RESID 42 (A): CB 17.700 17.700 18.933 -1.232 RESID 43 (E): N 116.700 116.700 116.684 0.016 RESID 43 (E): HA 3.950 3.950 4.009 -0.059 RESID 43 (E): C 178.800 178.800 178.504 0.296 RESID 43 (E): CA 58.500 58.500 58.476 0.024 RESID 43 (E): CB 28.600 28.600 28.902 -0.302 RESID 44 (Q): N 119.400 119.400 119.525 -0.125 RESID 44 (Q): HA 3.970 3.970 4.156 -0.186 RESID 44 (Q): C 178.200 178.200 177.853 0.347 RESID 44 (Q): CA 57.600 57.600 58.005 -0.405 RESID 44 (Q): CB 28.100 28.100 28.915 -0.815 RESID 45 (L): N 121.700 121.700 120.668 1.032 RESID 45 (L): HA 3.570 3.570 3.667 -0.097 RESID 45 (L): C 177.300 177.300 178.745 -1.445 RESID 45 (L): CA 56.500 56.500 57.659 -1.159 RESID 45 (L): CB 39.500 39.500 40.272 -0.772 RESID 46 (D): N 118.000 118.000 119.274 -1.274 RESID 46 (D): HA 4.030 4.030 4.318 -0.288 RESID 46 (D): C 176.800 176.800 177.884 -1.084 RESID 46 (D): CA 56.600 56.600 57.332 -0.732 RESID 46 (D): CB 41.600 41.600 40.805 0.795 RESID 47 (A): N 116.100 116.100 121.127 -5.027 RESID 47 (A): HA 3.890 3.890 4.108 -0.218 RESID 47 (A): C 180.300 180.300 179.297 1.003 RESID 47 (A): CA 54.000 54.000 54.480 -0.480 RESID 47 (A): CB 17.400 17.400 18.672 -1.272 RESID 48 (L): N 117.800 117.800 118.714 -0.914 RESID 48 (L): HA 3.840 3.840 3.970 -0.130 RESID 48 (L): C 180.100 180.100 179.251 0.849 RESID 48 (L): CA 57.400 57.400 57.606 -0.206 RESID 48 (L): CB 41.900 41.900 42.363 -0.463 RESID 49 (V): N 112.100 112.100 114.342 -2.242 RESID 49 (V): HA 3.880 3.880 3.892 -0.012 RESID 49 (V): C 176.000 176.000 177.347 -1.347 RESID 49 (V): CA 64.200 64.200 64.916 -0.716 RESID 49 (V): CB 31.000 31.000 31.035 -0.035 RESID 50 (K): N 115.400 115.400 117.969 -2.569 RESID 50 (K): HA 4.160 4.160 4.338 -0.178 RESID 50 (K): C 177.900 177.900 177.171 0.729 RESID 50 (K): CA 56.200 56.200 56.394 -0.194 RESID 50 (K): CB 32.400 32.400 32.127 0.273 RESID 51 (K): N 119.000 119.000 118.768 0.232 RESID 51 (K): HA 3.920 3.920 4.115 -0.195 RESID 51 (K): C 174.700 174.700 176.729 -2.029 RESID 51 (K): CA 58.000 58.000 58.127 -0.127 RESID 51 (K): CB 32.300 32.300 32.829 -0.529 RESID 52 (D): N 113.400 113.400 116.349 -2.949 RESID 52 (D): HA 4.990 4.990 4.779 0.211 RESID 52 (D): C 174.400 174.400 175.004 -0.604 RESID 52 (D): CA 51.800 51.800 52.725 -0.925 RESID 52 (D): CB 45.600 45.600 43.935 1.665 RESID 53 (K): N 119.500 119.500 118.606 0.894 RESID 53 (K): HA 4.010 4.010 4.447 -0.437 RESID 53 (K): C 176.100 176.100 175.840 0.260 RESID 53 (K): CA 59.800 59.800 57.425 2.375 RESID 53 (K): CB 32.600 32.600 32.892 -0.292 RESID 54 (V): N 117.700 117.700 118.648 -0.948 RESID 54 (V): HA 4.620 4.620 4.856 -0.236 RESID 54 (V): C 173.700 173.700 174.141 -0.441 RESID 54 (V): CA 60.900 60.900 60.152 0.748 RESID 54 (V): CB 32.300 32.300 31.619 0.681 RESID 55 (V): N 127.100 127.100 128.021 -0.921 RESID 55 (V): HA 4.950 4.950 4.821 0.129 RESID 55 (V): C 174.400 174.400 174.986 -0.586 RESID 55 (V): CA 60.600 60.600 61.355 -0.756 RESID 55 (V): CB 35.200 35.200 32.837 2.363 RESID 56 (V): N 119.700 119.700 126.459 -6.759 RESID 56 (V): HA 5.440 5.440 5.059 0.381 RESID 56 (V): C 173.400 173.400 174.522 -1.122 RESID 56 (V): CA 58.000 58.000 60.687 -2.687 RESID 56 (V): CB 34.800 34.800 34.953 -0.152 RESID 57 (F): N 122.400 122.400 124.102 -1.702 RESID 57 (F): HA 5.210 5.210 5.242 -0.032 RESID 57 (F): C 174.800 174.800 174.075 0.725 RESID 57 (F): CA 56.400 56.400 57.306 -0.905 RESID 57 (F): CB 40.700 40.700 41.111 -0.410 RESID 58 (L): N 120.500 120.500 120.092 0.408 RESID 58 (L): HA 4.700 4.700 5.012 -0.312 RESID 58 (L): C 175.500 175.500 175.696 -0.196 RESID 58 (L): CA 53.000 53.000 53.957 -0.957 RESID 58 (L): CB 45.100 45.100 45.562 -0.462 RESID 59 (K): N 117.800 117.800 121.124 -3.324 RESID 59 (K): HA 4.350 4.350 4.455 -0.105 RESID 59 (K): C 175.200 175.200 175.838 -0.638 RESID 59 (K): CA 56.100 56.100 56.255 -0.155 RESID 59 (K): CB 31.300 31.300 30.611 0.689 RESID 60 (G): N 114.800 114.800 110.076 4.724 RESID 60 (G): C 170.300 170.300 172.592 -2.292 RESID 60 (G): CA 43.900 43.900 45.599 -1.699 RESID 61 (T): N 107.800 107.800 110.591 -2.791 RESID 61 (T): HA 4.740 4.740 4.982 -0.242 RESID 61 (T): C 173.100 173.100 173.875 -0.775 RESID 61 (T): CA 57.400 57.400 58.625 -1.225 RESID 61 (T): CB 68.800 68.800 70.678 -1.878 RESID 62 (P): HA 3.970 3.970 4.468 -0.498 RESID 62 (P): C 177.200 177.200 177.495 -0.295 RESID 62 (P): CA 64.900 64.900 64.861 0.039 RESID 62 (P): CB 31.100 31.100 32.413 -1.313 RESID 63 (E): N 111.900 111.900 116.880 -4.980 RESID 63 (E): HA 3.940 3.940 4.288 -0.348 RESID 63 (E): C 176.500 176.500 177.248 -0.748 RESID 63 (E): CA 58.100 58.100 56.889 1.211 RESID 63 (E): CB 29.200 29.200 29.399 -0.199 RESID 64 (Q): N 117.700 117.700 120.061 -2.361 RESID 64 (Q): HA 4.480 4.480 4.732 -0.252 RESID 64 (Q): C 171.500 171.500 173.741 -2.241 RESID 64 (Q): CA 52.400 52.400 52.322 0.078 RESID 64 (Q): CB 29.100 29.100 30.069 -0.969 RESID 65 (P): HA 4.550 4.550 4.562 -0.012 RESID 65 (P): C 177.900 177.900 177.099 0.801 RESID 65 (P): CA 63.000 63.000 63.054 -0.054 RESID 65 (P): CB 31.700 31.700 31.830 -0.130 RESID 66 (Q): N 119.700 119.700 122.729 -3.029 RESID 66 (Q): HA 4.500 4.500 3.935 0.565 RESID 66 (Q): C 174.400 174.400 175.887 -1.487 RESID 66 (Q): CA 54.600 54.600 58.189 -3.589 RESID 66 (Q): CB 29.100 29.100 28.335 0.765 RESID 67 (C): N 116.700 116.700 116.278 0.422 RESID 67 (C): HA 4.700 4.700 4.632 0.068 RESID 67 (C): C 176.500 176.500 175.015 1.485 RESID 67 (C): CA 58.700 58.700 57.503 1.197 RESID 67 (C): CB 32.800 32.800 29.084 3.716 RESID 68 (G): C 176.500 176.500 175.151 1.349 RESID 68 (G): CA 45.900 45.900 45.391 0.509 RESID 69 (F): N 125.800 125.800 115.411 10.389 RESID 69 (F): HA 4.710 4.710 4.079 0.631 RESID 69 (F): C 178.300 178.300 177.439 0.861 RESID 69 (F): CA 59.900 59.900 60.102 -0.202 RESID 69 (F): CB 37.900 37.900 37.974 -0.074 RESID 70 (S): N 124.200 124.200 115.713 8.487 RESID 70 (S): HA 3.980 3.980 4.166 -0.186 RESID 70 (S): CA 63.800 63.800 61.841 1.959 RESID 70 (S): CB 62.000 62.000 62.922 -0.922 RESID 71 (N): N 118.500 118.500 119.281 -0.781 RESID 71 (N): HA 4.150 4.150 4.394 -0.244 RESID 71 (N): C 175.800 175.800 176.865 -1.065 RESID 71 (N): CA 56.400 56.400 56.392 0.009 RESID 71 (N): CB 38.800 38.800 37.270 1.530 RESID 72 (A): N 119.900 119.900 123.728 -3.828 RESID 72 (A): HA 3.980 3.980 4.087 -0.106 RESID 72 (A): C 179.700 179.700 179.687 0.013 RESID 72 (A): CA 54.800 54.800 54.569 0.231 RESID 72 (A): CB 17.700 17.700 17.967 -0.267 RESID 73 (V): N 115.700 115.700 115.375 0.325 RESID 73 (V): HA 3.340 3.340 3.641 -0.301 RESID 73 (V): C 176.300 176.300 177.418 -1.118 RESID 73 (V): CA 66.200 66.200 65.677 0.523 RESID 73 (V): CB 31.100 31.100 31.374 -0.274 RESID 74 (V): N 118.100 118.100 121.264 -3.164 RESID 74 (V): HA 3.330 3.330 3.523 -0.193 RESID 74 (V): C 178.800 178.800 178.263 0.537 RESID 74 (V): CA 66.100 66.100 66.190 -0.090 RESID 74 (V): CB 31.100 31.100 30.927 0.173 RESID 75 (Q): N 119.000 119.000 119.465 -0.465 RESID 75 (Q): HA 3.910 3.910 4.012 -0.102 RESID 75 (Q): C 178.500 178.500 178.831 -0.331 RESID 75 (Q): CA 57.900 57.900 58.541 -0.640 RESID 75 (Q): CB 27.100 27.100 27.866 -0.766 RESID 76 (I): N 120.600 120.600 120.699 -0.099 RESID 76 (I): HA 3.320 3.320 3.423 -0.103 RESID 76 (I): C 177.600 177.600 178.298 -0.698 RESID 76 (I): CA 64.700 64.700 65.266 -0.566 RESID 76 (I): CB 36.900 36.900 37.580 -0.680 RESID 77 (L): N 117.800 117.800 119.907 -2.107 RESID 77 (L): HA 3.730 3.730 3.923 -0.193 RESID 77 (L): C 178.400 178.400 179.001 -0.601 RESID 77 (L): CA 58.100 58.100 58.499 -0.400 RESID 77 (L): CB 39.400 39.400 41.478 -2.078 RESID 78 (R): N 118.800 118.800 119.658 -0.858 RESID 78 (R): HA 4.080 4.080 4.269 -0.189 RESID 78 (R): C 180.800 180.800 179.424 1.376 RESID 78 (R): CA 58.900 58.900 59.108 -0.208 RESID 78 (R): CB 29.300 29.300 29.840 -0.540 RESID 79 (L): N 123.200 123.200 121.514 1.686 RESID 79 (L): HA 3.890 3.890 4.034 -0.144 RESID 79 (L): C 178.200 178.200 178.735 -0.535 RESID 79 (L): CA 57.500 57.500 57.575 -0.075 RESID 79 (L): CB 41.500 41.500 41.810 -0.310 RESID 80 (H): N 112.200 112.200 115.212 -3.012 RESID 80 (H): HA 4.100 4.100 4.593 -0.493 RESID 80 (H): C 176.000 176.000 176.612 -0.612 RESID 80 (H): CA 58.000 58.000 57.707 0.293 RESID 80 (H): CB 31.700 31.700 29.953 1.746 RESID 81 (G): N 111.700 111.700 107.995 3.705 RESID 81 (G): C 174.000 174.000 174.078 -0.078 RESID 81 (G): CA 45.600 45.600 45.765 -0.165 RESID 82 (V): N 120.400 120.400 121.521 -1.121 RESID 82 (V): HA 3.810 3.810 4.296 -0.486 RESID 82 (V): C 174.800 174.800 175.362 -0.562 RESID 82 (V): CA 62.200 62.200 62.188 0.012 RESID 82 (V): CB 29.700 29.700 31.844 -2.144 RESID 83 (R): N 126.600 126.600 126.169 0.431 RESID 83 (R): HA 4.360 4.360 4.501 -0.141 RESID 83 (R): C 176.000 176.000 176.263 -0.263 RESID 83 (R): CA 55.600 55.600 56.733 -1.133 RESID 83 (R): CB 31.100 31.100 31.476 -0.376 RESID 84 (D): N 118.400 118.400 120.911 -2.511 RESID 84 (D): HA 4.550 4.550 4.454 0.096 RESID 84 (D): C 174.200 174.200 175.257 -1.057 RESID 84 (D): CA 53.000 53.000 52.961 0.039 RESID 84 (D): CB 40.000 40.000 39.638 0.362 RESID 85 (Y): N 116.200 116.200 115.681 0.519 RESID 85 (Y): HA 4.750 4.750 4.860 -0.110 RESID 85 (Y): C 173.100 173.100 175.790 -2.690 RESID 85 (Y): CA 55.000 55.000 56.494 -1.494 RESID 85 (Y): CB 39.200 39.200 38.604 0.596 RESID 86 (A): N 125.000 125.000 123.516 1.484 RESID 86 (A): HA 4.220 4.220 4.565 -0.345 RESID 86 (A): C 174.300 174.300 175.767 -1.467 RESID 86 (A): CA 50.800 50.800 50.727 0.073 RESID 86 (A): CB 20.400 20.400 19.831 0.569 RESID 87 (A): N 124.400 124.400 128.932 -4.532 RESID 87 (A): HA 5.170 5.170 4.610 0.560 RESID 87 (A): C 175.400 175.400 176.133 -0.733 RESID 87 (A): CA 48.900 48.900 51.136 -2.236 RESID 87 (A): CB 21.400 21.400 19.355 2.045 RESID 88 (Y): N 121.100 121.100 124.737 -3.637 RESID 88 (Y): HA 4.490 4.490 4.398 0.092 RESID 88 (Y): C 174.100 174.100 175.052 -0.952 RESID 88 (Y): CA 56.900 56.900 57.624 -0.724 RESID 88 (Y): CB 40.200 40.200 39.409 0.791 RESID 89 (N): N 122.300 122.300 123.746 -1.446 RESID 89 (N): HA 5.190 5.190 5.276 -0.086 RESID 89 (N): C 178.000 178.000 176.453 1.547 RESID 89 (N): CA 50.800 50.800 52.265 -1.465 RESID 89 (N): CB 38.000 38.000 38.964 -0.964 RESID 90 (V): N 117.900 117.900 121.756 -3.856 RESID 90 (V): HA 4.180 4.180 4.176 0.004 RESID 90 (V): C 176.700 176.700 176.188 0.512 RESID 90 (V): CA 62.200 62.200 62.996 -0.796 RESID 90 (V): CB 30.500 30.500 31.301 -0.801 RESID 91 (L): N 118.900 118.900 120.888 -1.988 RESID 91 (L): HA 4.060 4.060 4.054 0.006 RESID 91 (L): C 177.500 177.500 178.667 -1.167 RESID 91 (L): CA 56.000 56.000 57.466 -1.466 RESID 91 (L): CB 40.400 40.400 41.580 -1.180 RESID 92 (D): N 115.500 115.500 118.597 -3.097 RESID 92 (D): HA 4.670 4.670 4.567 0.103 RESID 92 (D): C 175.500 175.500 175.961 -0.461 RESID 92 (D): CA 54.100 54.100 55.813 -1.713 RESID 92 (D): CB 41.000 41.000 41.560 -0.560 RESID 93 (D): N 115.000 115.000 118.667 -3.667 RESID 93 (D): HA 5.030 5.030 5.187 -0.157 RESID 93 (D): C 172.800 172.800 174.892 -2.092 RESID 93 (D): CA 50.500 50.500 51.751 -1.251 RESID 93 (D): CB 41.900 41.900 42.870 -0.970 RESID 94 (P): HA 4.270 4.270 4.371 -0.101 RESID 94 (P): C 179.300 179.300 178.491 0.809 RESID 94 (P): CA 64.100 64.100 64.951 -0.851 RESID 94 (P): CB 31.800 31.800 32.416 -0.617 RESID 95 (E): N 118.600 118.600 119.408 -0.808 RESID 95 (E): HA 4.040 4.040 4.083 -0.043 RESID 95 (E): C 179.500 179.500 179.017 0.483 RESID 95 (E): CA 58.600 58.600 59.922 -1.322 RESID 95 (E): CB 28.600 28.600 28.787 -0.187 RESID 96 (L): N 123.800 123.800 120.083 3.717 RESID 96 (L): HA 3.890 3.890 4.038 -0.148 RESID 96 (L): C 177.200 177.200 178.751 -1.551 RESID 96 (L): CA 57.100 57.100 57.380 -0.280 RESID 96 (L): CB 41.300 41.300 41.715 -0.415 RESID 97 (R): N 117.900 117.900 119.637 -1.737 RESID 97 (R): HA 3.540 3.540 3.894 -0.354 RESID 97 (R): C 176.400 176.400 178.454 -2.054 RESID 97 (R): CA 59.900 59.900 59.963 -0.063 RESID 97 (R): CB 30.400 30.400 29.975 0.425 RESID 98 (Q): N 114.400 114.400 117.967 -3.567 RESID 98 (Q): HA 3.820 3.820 4.163 -0.343 RESID 98 (Q): C 177.500 177.500 178.491 -0.991 RESID 98 (Q): CA 56.900 56.900 58.852 -1.952 RESID 98 (Q): CB 28.000 28.000 28.618 -0.618 RESID 99 (G): N 107.700 107.700 108.660 -0.960 RESID 99 (G): C 176.700 176.700 176.148 0.552 RESID 99 (G): CA 46.500 46.500 47.395 -0.895 RESID 100 (I): N 120.900 120.900 122.280 -1.380 RESID 100 (I): HA 3.980 3.980 3.902 0.078 RESID 100 (I): C 176.800 176.800 177.612 -0.812 RESID 100 (I): CA 60.500 60.500 61.101 -0.601 RESID 100 (I): CB 37.500 37.500 38.165 -0.665 RESID 101 (K): N 124.600 124.600 120.801 3.799 RESID 101 (K): HA 4.080 4.080 4.287 -0.207 RESID 101 (K): C 178.900 178.900 178.590 0.310 RESID 101 (K): CA 58.700 58.700 59.695 -0.995 RESID 101 (K): CB 31.800 31.800 32.194 -0.394 RESID 102 (D): N 118.700 118.700 118.781 -0.081 RESID 102 (D): HA 4.250 4.250 4.491 -0.241 RESID 102 (D): C 177.700 177.700 178.934 -1.234 RESID 102 (D): CA 56.200 56.200 56.720 -0.520 RESID 102 (D): CB 39.700 39.700 41.080 -1.380 RESID 103 (Y): N 120.300 120.300 120.027 0.273 RESID 103 (Y): HA 4.060 4.060 4.122 -0.062 RESID 103 (Y): C 176.600 176.600 177.261 -0.661 RESID 103 (Y): CA 60.500 60.500 61.203 -0.703 RESID 103 (Y): CB 39.900 39.900 38.953 0.948 RESID 104 (S): N 110.900 110.900 111.574 -0.674 RESID 104 (S): HA 3.900 3.900 4.227 -0.327 RESID 104 (S): C 174.600 174.600 174.101 0.499 RESID 104 (S): CA 57.700 57.700 58.320 -0.620 RESID 104 (S): CB 63.900 63.900 63.329 0.571 RESID 105 (N): N 117.900 117.900 116.468 1.432 RESID 105 (N): HA 4.200 4.200 4.563 -0.363 RESID 105 (N): C 173.200 173.200 174.206 -1.006 RESID 105 (N): CA 53.800 53.800 55.122 -1.322 RESID 105 (N): CB 37.200 37.200 38.285 -1.085 RESID 106 (W): N 120.600 120.600 118.324 2.276 RESID 106 (W): HA 5.080 5.080 5.062 0.018 RESID 106 (W): C 175.400 175.400 175.027 0.373 RESID 106 (W): CA 53.500 53.500 55.163 -1.663 RESID 106 (W): CB 31.000 31.000 31.379 -0.379 RESID 107 (P): HA 4.170 4.170 4.362 -0.192 RESID 107 (P): C 175.900 175.900 176.786 -0.886 RESID 107 (P): CA 63.700 63.700 64.832 -1.132 RESID 107 (P): CB 31.600 31.600 31.960 -0.360 RESID 108 (T): N 110.500 110.500 106.062 4.438 RESID 108 (T): HA 4.300 4.300 4.443 -0.143 RESID 108 (T): C 171.400 171.400 174.519 -3.119 RESID 108 (T): CA 60.400 60.400 61.440 -1.040 RESID 108 (T): CB 70.400 70.400 70.314 0.086 RESID 109 (I): N 123.100 123.100 124.710 -1.610 RESID 109 (I): HA 4.260 4.260 4.211 0.049 RESID 109 (I): C 175.000 175.000 174.265 0.735 RESID 109 (I): CA 55.900 55.900 58.562 -2.662 RESID 109 (I): CB 40.100 40.100 37.553 2.547 RESID 110 (P): HA 5.340 5.340 5.097 0.243 RESID 110 (P): C 175.600 175.600 175.497 0.103 RESID 110 (P): CA 61.500 61.500 62.355 -0.855 RESID 110 (P): CB 37.500 37.500 33.646 3.854 RESID 111 (Q): N 114.700 114.700 117.832 -3.132 RESID 111 (Q): HA 4.930 4.930 5.138 -0.208 RESID 111 (Q): C 174.100 174.100 173.556 0.544 RESID 111 (Q): CA 55.400 55.400 54.053 1.347 RESID 111 (Q): CB 33.900 33.900 32.550 1.350 RESID 112 (V): N 121.000 121.000 119.250 1.750 RESID 112 (V): HA 4.780 4.780 5.159 -0.379 RESID 112 (V): C 172.300 172.300 173.458 -1.158 RESID 112 (V): CA 61.200 61.200 60.509 0.691 RESID 112 (V): CB 33.500 33.500 35.800 -2.300 RESID 113 (Y): N 128.400 128.400 126.252 2.148 RESID 113 (Y): HA 4.970 4.970 5.366 -0.396 RESID 113 (Y): C 173.800 173.800 174.593 -0.793 RESID 113 (Y): CA 56.700 56.700 56.544 0.156 RESID 113 (Y): CB 41.000 41.000 40.814 0.186 RESID 114 (L): N 117.900 117.900 123.899 -5.999 RESID 114 (L): HA 5.330 5.330 5.239 0.091 RESID 114 (L): C 178.300 178.300 177.466 0.834 RESID 114 (L): CA 52.100 52.100 53.735 -1.635 RESID 114 (L): CB 43.300 43.300 43.780 -0.480 RESID 115 (N): N 125.000 125.000 123.334 1.666 RESID 115 (N): HA 4.500 4.500 4.410 0.090 RESID 115 (N): C 175.500 175.500 175.882 -0.382 RESID 115 (N): CA 52.700 52.700 54.066 -1.366 RESID 115 (N): CB 38.700 38.700 38.114 0.586 RESID 116 (G): N 105.000 105.000 102.982 2.018 RESID 116 (G): C 172.900 172.900 173.201 -0.301 RESID 116 (G): CA 45.100 45.100 45.773 -0.673 RESID 117 (E): N 118.900 118.900 120.298 -1.398 RESID 117 (E): HA 4.750 4.750 4.795 -0.045 RESID 117 (E): C 174.700 174.700 175.267 -0.567 RESID 117 (E): CA 54.000 54.000 54.467 -0.467 RESID 117 (E): CB 31.600 31.600 32.072 -0.471 RESID 118 (F): N 124.400 124.400 125.334 -0.934 RESID 118 (F): HA 3.190 3.190 3.889 -0.699 RESID 118 (F): C 175.500 175.500 175.060 0.440 RESID 118 (F): CA 57.500 57.500 58.202 -0.702 RESID 118 (F): CB 38.100 38.100 39.212 -1.112 RESID 119 (V): N 126.900 126.900 125.960 0.940 RESID 119 (V): HA 3.710 3.710 4.068 -0.358 RESID 119 (V): C 174.200 174.200 174.287 -0.087 RESID 119 (V): CA 61.900 61.900 62.024 -0.124 RESID 119 (V): CB 32.400 32.400 34.735 -2.335 RESID 120 (G): N 101.400 101.400 105.629 -4.229 RESID 120 (G): CA 44.100 44.100 44.780 -0.680 RESID 121 (G): N 106.300 106.300 106.551 -0.251 RESID 121 (G): C 173.100 173.100 174.900 -1.800 RESID 121 (G): CA 43.200 43.200 43.685 -0.485 RESID 122 (C): N 119.400 119.400 119.222 0.178 RESID 122 (C): HA 3.660 3.660 3.993 -0.333 RESID 122 (C): C 174.800 174.800 176.084 -1.284 RESID 122 (C): CA 61.800 61.800 62.708 -0.908 RESID 122 (C): CB 26.600 26.600 27.569 -0.969 RESID 123 (D): N 117.700 117.700 119.722 -2.022 RESID 123 (D): HA 4.240 4.240 4.437 -0.197 RESID 123 (D): C 179.100 179.100 177.365 1.735 RESID 123 (D): CA 57.700 57.700 56.951 0.749 RESID 123 (D): CB 39.200 39.200 40.828 -1.628 RESID 124 (I): N 120.700 120.700 119.349 1.351 RESID 124 (I): HA 3.720 3.720 3.853 -0.133 RESID 124 (I): C 177.200 177.200 177.959 -0.759 RESID 124 (I): CA 63.100 63.100 62.272 0.828 RESID 124 (I): CB 37.000 37.000 37.438 -0.438 RESID 125 (L): N 122.000 122.000 121.915 0.085 RESID 125 (L): HA 3.830 3.830 3.989 -0.159 RESID 125 (L): C 178.800 178.800 178.436 0.364 RESID 125 (L): CA 57.400 57.400 58.359 -0.959 RESID 125 (L): CB 40.800 40.800 41.631 -0.831 RESID 126 (L): N 118.200 118.200 116.092 2.108 RESID 126 (L): HA 3.960 3.960 4.103 -0.143 RESID 126 (L): C 179.100 179.100 178.155 0.945 RESID 126 (L): CA 57.800 57.800 56.678 1.122 RESID 126 (L): CB 40.800 40.800 40.810 -0.011 RESID 127 (Q): N 119.900 119.900 117.678 2.222 RESID 127 (Q): HA 3.970 3.970 4.235 -0.265 RESID 127 (Q): C 178.200 178.200 178.041 0.159 RESID 127 (Q): CA 59.000 59.000 57.920 1.079 RESID 127 (Q): CB 27.900 27.900 29.031 -1.131 RESID 128 (M): N 117.500 117.500 118.563 -1.063 RESID 128 (M): HA 4.360 4.360 4.593 -0.233 RESID 128 (M): C 179.600 179.600 179.024 0.576 RESID 128 (M): CA 57.800 57.800 58.469 -0.669 RESID 128 (M): CB 33.500 33.500 32.845 0.655 RESID 129 (H): N 122.300 122.300 119.815 2.485 RESID 129 (H): HA 4.350 4.350 4.307 0.043 RESID 129 (H): C 177.000 177.000 177.653 -0.653 RESID 129 (H): CA 59.200 59.200 60.066 -0.866 RESID 129 (H): CB 31.100 31.100 29.736 1.363 RESID 130 (Q): N 116.700 116.700 117.115 -0.415 RESID 130 (Q): HA 3.760 3.760 4.062 -0.302 RESID 130 (Q): C 177.600 177.600 177.851 -0.251 RESID 130 (Q): CA 57.800 57.800 57.447 0.353 RESID 130 (Q): CB 28.300 28.300 29.279 -0.979 RESID 131 (N): N 114.200 114.200 117.408 -3.208 RESID 131 (N): HA 4.620 4.620 4.597 0.023 RESID 131 (N): C 176.600 176.600 176.452 0.148 RESID 131 (N): CA 52.300 52.300 53.889 -1.589 RESID 131 (N): CB 38.000 38.000 39.796 -1.796 RESID 132 (G): N 106.600 106.600 108.798 -2.198 RESID 132 (G): C 175.300 175.300 175.451 -0.151 RESID 132 (G): CA 45.200 45.200 45.127 0.073 RESID 133 (D): N 122.900 122.900 122.578 0.322 RESID 133 (D): HA 4.370 4.370 4.452 -0.082 RESID 133 (D): C 178.700 178.700 177.710 0.990 RESID 133 (D): CA 56.700 56.700 56.441 0.258 RESID 133 (D): CB 40.000 40.000 40.341 -0.341 RESID 134 (L): N 118.900 118.900 119.127 -0.227 RESID 134 (L): HA 3.780 3.780 4.048 -0.268 RESID 134 (L): C 177.300 177.300 178.047 -0.747 RESID 134 (L): CA 57.300 57.300 57.292 0.008 RESID 134 (L): CB 40.000 40.000 41.606 -1.606 RESID 135 (V): N 116.600 116.600 119.198 -2.598 RESID 135 (V): HA 3.400 3.400 3.671 -0.271 RESID 135 (V): C 178.300 178.300 178.289 0.011 RESID 135 (V): CA 66.800 66.800 65.621 1.179 RESID 135 (V): CB 31.200 31.200 30.500 0.700 RESID 136 (E): N 118.600 118.600 119.876 -1.276 RESID 136 (E): HA 4.020 4.020 3.965 0.055 RESID 136 (E): C 178.800 178.800 179.161 -0.361 RESID 136 (E): CA 58.000 58.000 59.778 -1.778 RESID 136 (E): CB 28.500 28.500 28.863 -0.362 RESID 137 (E): N 119.500 119.500 120.313 -0.813 RESID 137 (E): HA 3.890 3.890 4.109 -0.219 RESID 137 (E): C 179.500 179.500 179.129 0.371 RESID 137 (E): CA 58.000 58.000 58.883 -0.882 RESID 137 (E): CB 28.600 28.600 29.344 -0.744 RESID 138 (L): N 117.400 117.400 119.818 -2.418 RESID 138 (L): HA 3.890 3.890 3.902 -0.012 RESID 138 (L): C 179.200 179.200 178.974 0.226 RESID 138 (L): CA 57.500 57.500 57.796 -0.296 RESID 138 (L): CB 39.300 39.300 41.741 -2.441 RESID 139 (K): N 121.100 121.100 119.311 1.789 RESID 139 (K): HA 3.850 3.850 4.059 -0.209 RESID 139 (K): C 180.900 180.900 179.852 1.048 RESID 139 (K): CA 59.600 59.600 59.461 0.140 RESID 139 (K): CB 31.800 31.800 32.245 -0.445 RESID 140 (K): N 119.800 119.800 119.898 -0.098 RESID 140 (K): HA 3.940 3.940 4.085 -0.145 RESID 140 (K): C 177.600 177.600 177.960 -0.360 RESID 140 (K): CA 58.700 58.700 58.703 -0.003 RESID 140 (K): CB 31.900 31.900 32.310 -0.410 RESID 141 (L): N 116.600 116.600 118.098 -1.498 RESID 141 (L): HA 4.320 4.320 4.409 -0.089 RESID 141 (L): C 176.400 176.400 177.573 -1.173 RESID 141 (L): CA 53.600 53.600 54.937 -1.337 RESID 141 (L): CB 42.000 42.000 41.589 0.411 RESID 142 (G): N 107.200 107.200 107.950 -0.750 RESID 142 (G): C 173.900 173.900 174.965 -1.065 RESID 142 (G): CA 45.000 45.000 45.857 -0.857 RESID 143 (I): N 121.600 121.600 120.711 0.889 RESID 143 (I): HA 4.020 4.020 4.000 0.020 RESID 143 (I): C 173.900 173.900 175.975 -2.075 RESID 143 (I): CA 60.000 60.000 61.580 -1.580 RESID 143 (I): CB 38.700 38.700 38.803 -0.103 RESID 144 (H): N 128.000 128.000 126.235 1.765 RESID 144 (H): HA 4.340 4.340 4.578 -0.238 RESID 144 (H): C 173.800 173.800 174.677 -0.877 RESID 144 (H): CA 54.300 54.300 55.368 -1.068 RESID 144 (H): CB 28.600 28.600 29.802 -1.202 RESID 145 (S): N 121.400 121.400 123.817 -2.417 RESID 145 (S): HA 4.470 4.470 4.515 -0.045 RESID 145 (S): CA 57.800 57.800 58.329 -0.529 RESID 145 (S): CB 62.200 62.200 63.804 -1.605 RESID 146 (A): N 130.100 130.100 131.134 -1.034 RESID 146 (A): HA 4.180 4.180 4.271 -0.091 RESID 146 (A): C 178.100 178.100 179.406 -1.306 RESID 146 (A): CA 52.900 52.900 54.599 -1.699 RESID 146 (A): CB 17.700 17.700 18.987 -1.287 RESID 147 (L): N 117.800 117.800 117.683 0.117 RESID 147 (L): HA 4.060 4.060 4.069 -0.009 RESID 147 (L): C 177.700 177.700 178.516 -0.816 RESID 147 (L): CA 55.100 55.100 55.578 -0.478 RESID 147 (L): CB 40.400 40.400 40.853 -0.453 RESID 148 (L): N 120.100 120.100 120.939 -0.839 RESID 148 (L): HA 4.180 4.180 3.911 0.269 RESID 148 (L): C 176.500 176.500 178.147 -1.647 RESID 148 (L): CA 54.700 54.700 57.735 -3.035 RESID 148 (L): CB 42.000 42.000 41.751 0.249 RESID 149 (D): N 121.900 121.900 117.208 4.692 RESID 149 (D): HA 4.600 4.600 4.755 -0.155 RESID 149 (D): C 174.800 174.800 175.589 -0.789 RESID 149 (D): CA 53.900 53.900 54.048 -0.148 RESID 149 (D): CB 40.600 40.600 41.388 -0.788 N HA C CA CB H RESID 3 (F): 1.605 -0.282 -1.013 0.561 -1.819 ----- RESID 4 (T): 3.194 -0.247 -1.298 -1.260 -0.160 ----- RESID 36 (A): 1.799 -0.519 2.339 -0.625 -2.003 ----- RESID 37 (G): -0.916 ----- 0.742 -0.500 ----- ----- RESID 38 (G): 0.782 ----- -1.859 0.143 ----- ----- RESID 39 (G): 2.514 ----- 0.119 -0.424 ----- ----- RESID 40 (G): 0.579 ----- 1.165 -0.033 ----- ----- RESID 41 (S): 2.618 0.126 -0.853 0.269 -0.612 ----- RESID 42 (A): 0.753 -0.251 0.014 -0.347 -1.232 ----- RESID 43 (E): 0.016 -0.059 0.296 0.024 -0.302 ----- RESID 44 (Q): -0.125 -0.186 0.347 -0.405 -0.815 ----- RESID 45 (L): 1.032 -0.097 -1.445 -1.159 -0.772 ----- RESID 46 (D): -1.274 -0.288 -1.084 -0.732 0.795 ----- RESID 47 (A): -5.027 -0.218 1.003 -0.480 -1.272 ----- RESID 48 (L): -0.914 -0.130 0.849 -0.206 -0.463 ----- RESID 49 (V): -2.242 -0.012 -1.347 -0.716 -0.035 ----- RESID 50 (K): -2.569 -0.178 0.729 -0.194 0.273 ----- RESID 51 (K): 0.232 -0.195 -2.029 -0.127 -0.529 ----- RESID 52 (D): -2.949 0.211 -0.604 -0.925 1.665 ----- RESID 53 (K): 0.894 -0.437 0.260 2.375 -0.292 ----- RESID 54 (V): -0.948 -0.236 -0.441 0.748 0.681 ----- RESID 55 (V): -0.921 0.129 -0.586 -0.756 2.363 ----- RESID 56 (V): -6.759 0.381 -1.122 -2.687 -0.152 ----- RESID 57 (F): -1.702 -0.032 0.725 -0.905 -0.410 ----- RESID 58 (L): 0.408 -0.312 -0.196 -0.957 -0.462 ----- RESID 59 (K): -3.324 -0.105 -0.638 -0.155 0.689 ----- RESID 60 (G): 4.724 ----- -2.292 -1.699 ----- ----- RESID 61 (T): -2.791 -0.242 -0.775 -1.225 -1.878 ----- RESID 62 (P): ----- -0.498 -0.295 0.039 -1.313 ----- RESID 63 (E): -4.980 -0.348 -0.748 1.211 -0.199 ----- RESID 64 (Q): -2.361 -0.252 -2.241 0.078 -0.969 ----- RESID 65 (P): ----- -0.012 0.801 -0.054 -0.130 ----- RESID 66 (Q): -3.029 0.565 -1.487 -3.589 0.765 ----- RESID 67 (C): 0.422 0.068 1.485 1.197 3.716 ----- RESID 68 (G): ----- ----- 1.349 0.509 ----- ----- RESID 69 (F): 10.389 0.631 0.861 -0.202 -0.074 ----- RESID 70 (S): 8.487 -0.186 ----- 1.959 -0.922 ----- RESID 71 (N): -0.781 -0.244 -1.065 0.009 1.530 ----- RESID 72 (A): -3.828 -0.106 0.013 0.231 -0.267 ----- RESID 73 (V): 0.325 -0.301 -1.118 0.523 -0.274 ----- RESID 74 (V): -3.164 -0.193 0.537 -0.090 0.173 ----- RESID 75 (Q): -0.465 -0.102 -0.331 -0.640 -0.766 ----- RESID 76 (I): -0.099 -0.103 -0.698 -0.566 -0.680 ----- RESID 77 (L): -2.107 -0.193 -0.601 -0.400 -2.078 ----- RESID 78 (R): -0.858 -0.189 1.376 -0.208 -0.540 ----- RESID 79 (L): 1.686 -0.144 -0.535 -0.075 -0.310 ----- RESID 80 (H): -3.012 -0.493 -0.612 0.293 1.746 ----- RESID 81 (G): 3.705 ----- -0.078 -0.165 ----- ----- RESID 82 (V): -1.121 -0.486 -0.562 0.012 -2.144 ----- RESID 83 (R): 0.431 -0.141 -0.263 -1.133 -0.376 ----- RESID 84 (D): -2.511 0.096 -1.057 0.039 0.362 ----- RESID 85 (Y): 0.519 -0.110 -2.690 -1.494 0.596 ----- RESID 86 (A): 1.484 -0.345 -1.467 0.073 0.569 ----- RESID 87 (A): -4.532 0.560 -0.733 -2.236 2.045 ----- RESID 88 (Y): -3.637 0.092 -0.952 -0.724 0.791 ----- RESID 89 (N): -1.446 -0.086 1.547 -1.465 -0.964 ----- RESID 90 (V): -3.856 0.004 0.512 -0.796 -0.801 ----- RESID 91 (L): -1.988 0.006 -1.167 -1.466 -1.180 ----- RESID 92 (D): -3.097 0.103 -0.461 -1.713 -0.560 ----- RESID 93 (D): -3.667 -0.157 -2.092 -1.251 -0.970 ----- RESID 94 (P): ----- -0.101 0.809 -0.851 -0.617 ----- RESID 95 (E): -0.808 -0.043 0.483 -1.322 -0.187 ----- RESID 96 (L): 3.717 -0.148 -1.551 -0.280 -0.415 ----- RESID 97 (R): -1.737 -0.354 -2.054 -0.063 0.425 ----- RESID 98 (Q): -3.567 -0.343 -0.991 -1.952 -0.618 ----- RESID 99 (G): -0.960 ----- 0.552 -0.895 ----- ----- RESID 100 (I): -1.380 0.078 -0.812 -0.601 -0.665 ----- RESID 101 (K): 3.799 -0.207 0.310 -0.995 -0.394 ----- RESID 102 (D): -0.081 -0.241 -1.234 -0.520 -1.380 ----- RESID 103 (Y): 0.273 -0.062 -0.661 -0.703 0.948 ----- RESID 104 (S): -0.674 -0.327 0.499 -0.620 0.571 ----- RESID 105 (N): 1.432 -0.363 -1.006 -1.322 -1.085 ----- RESID 106 (W): 2.276 0.018 0.373 -1.663 -0.379 ----- RESID 107 (P): ----- -0.192 -0.886 -1.132 -0.360 ----- RESID 108 (T): 4.438 -0.143 -3.119 -1.040 0.086 ----- RESID 109 (I): -1.610 0.049 0.735 -2.662 2.547 ----- RESID 110 (P): ----- 0.243 0.103 -0.855 3.854 ----- RESID 111 (Q): -3.132 -0.208 0.544 1.347 1.350 ----- RESID 112 (V): 1.750 -0.379 -1.158 0.691 -2.300 ----- RESID 113 (Y): 2.148 -0.396 -0.793 0.156 0.186 ----- RESID 114 (L): -5.999 0.091 0.834 -1.635 -0.480 ----- RESID 115 (N): 1.666 0.090 -0.382 -1.366 0.586 ----- RESID 116 (G): 2.018 ----- -0.301 -0.673 ----- ----- RESID 117 (E): -1.398 -0.045 -0.567 -0.467 -0.471 ----- RESID 118 (F): -0.934 -0.699 0.440 -0.702 -1.112 ----- RESID 119 (V): 0.940 -0.358 -0.087 -0.124 -2.335 ----- RESID 120 (G): -4.229 ----- ----- -0.680 ----- ----- RESID 121 (G): -0.251 ----- -1.800 -0.485 ----- ----- RESID 122 (C): 0.178 -0.333 -1.284 -0.908 -0.969 ----- RESID 123 (D): -2.022 -0.197 1.735 0.749 -1.628 ----- RESID 124 (I): 1.351 -0.133 -0.759 0.828 -0.438 ----- RESID 125 (L): 0.085 -0.159 0.364 -0.959 -0.831 ----- RESID 126 (L): 2.108 -0.143 0.945 1.122 -0.011 ----- RESID 127 (Q): 2.222 -0.265 0.159 1.079 -1.131 ----- RESID 128 (M): -1.063 -0.233 0.576 -0.669 0.655 ----- RESID 129 (H): 2.485 0.043 -0.653 -0.866 1.363 ----- RESID 130 (Q): -0.415 -0.302 -0.251 0.353 -0.979 ----- RESID 131 (N): -3.208 0.023 0.148 -1.589 -1.796 ----- RESID 132 (G): -2.198 ----- -0.151 0.073 ----- ----- RESID 133 (D): 0.322 -0.082 0.990 0.258 -0.341 ----- RESID 134 (L): -0.227 -0.268 -0.747 0.008 -1.606 ----- RESID 135 (V): -2.598 -0.271 0.011 1.179 0.700 ----- RESID 136 (E): -1.276 0.055 -0.361 -1.778 -0.362 ----- RESID 137 (E): -0.813 -0.219 0.371 -0.882 -0.744 ----- RESID 138 (L): -2.418 -0.012 0.226 -0.296 -2.441 ----- RESID 139 (K): 1.789 -0.209 1.048 0.140 -0.445 ----- RESID 140 (K): -0.098 -0.145 -0.360 -0.003 -0.410 ----- RESID 141 (L): -1.498 -0.089 -1.173 -1.337 0.411 ----- RESID 142 (G): -0.750 ----- -1.065 -0.857 ----- ----- RESID 143 (I): 0.889 0.020 -2.075 -1.580 -0.103 ----- RESID 144 (H): 1.765 -0.238 -0.877 -1.068 -1.202 ----- RESID 145 (S): -2.417 -0.045 ----- -0.529 -1.605 ----- RESID 146 (A): -1.034 -0.091 -1.306 -1.699 -1.287 ----- RESID 147 (L): 0.117 -0.009 -0.816 -0.478 -0.453 ----- RESID 148 (L): -0.839 0.269 -1.647 -3.035 0.249 ----- RESID 149 (D): 4.692 -0.155 -0.789 -0.148 -0.788 ----- DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 110 Average Difference: 0.378 +/- 2.664 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 117 Average Difference: 0.134 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 114 Average Difference: 0.363 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 117 Average Difference: 0.506 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 104 Average Difference: 0.282 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.182 0.178 RESID 2 (S): C 173.800 173.800 174.955 -1.155 RESID 2 (S): CA 58.000 58.000 59.110 -1.110 RESID 2 (S): CB 63.100 63.100 62.976 0.124 RESID 3 (F): N 122.000 122.000 117.285 4.715 RESID 3 (F): HA 4.610 4.610 4.410 0.200 RESID 3 (F): C 175.300 175.300 175.082 0.218 RESID 3 (F): CA 57.300 57.300 58.675 -1.375 RESID 3 (F): CB 39.300 39.300 36.639 2.661 RESID 4 (T): N 116.900 116.900 111.473 5.427 RESID 4 (T): HA 4.180 4.180 4.601 -0.421 RESID 4 (T): C 173.800 173.800 174.362 -0.562 RESID 4 (T): CA 61.000 61.000 61.281 -0.281 RESID 4 (T): CB 69.300 69.300 71.336 -2.036 RESID 36 (A): N 123.600 123.600 123.035 0.565 RESID 36 (A): HA 4.230 4.230 4.112 0.118 RESID 36 (A): C 178.100 178.100 177.012 1.088 RESID 36 (A): CA 52.000 52.000 52.000 -0.000 RESID 36 (A): CB 18.700 18.700 18.410 0.290 RESID 37 (G): N 108.200 108.200 105.261 2.939 RESID 37 (G): C 174.500 174.500 174.593 -0.093 RESID 37 (G): CA 44.800 44.800 44.431 0.369 RESID 38 (G): N 108.200 108.200 106.355 1.845 RESID 38 (G): C 174.500 174.500 175.817 -1.317 RESID 38 (G): CA 44.700 44.700 44.992 -0.292 RESID 39 (G): N 108.600 108.600 110.009 -1.409 RESID 39 (G): C 174.100 174.100 174.593 -0.493 RESID 39 (G): CA 44.800 44.800 45.644 -0.844 RESID 40 (G): N 107.700 107.700 107.029 0.671 RESID 40 (G): C 174.100 174.100 172.919 1.181 RESID 40 (G): CA 44.700 44.700 44.719 -0.019 RESID 41 (S): N 115.700 115.700 113.349 2.351 RESID 41 (S): HA 4.220 4.220 4.079 0.141 RESID 41 (S): C 174.800 174.800 175.347 -0.547 RESID 41 (S): CA 58.400 58.400 58.647 -0.247 RESID 41 (S): CB 63.100 63.100 63.788 -0.689 RESID 42 (A): N 124.700 124.700 123.720 0.980 RESID 42 (A): HA 3.950 3.950 4.259 -0.309 RESID 42 (A): C 178.800 178.800 179.097 -0.297 RESID 42 (A): CA 54.700 54.700 55.134 -0.434 RESID 42 (A): CB 17.700 17.700 18.898 -1.198 RESID 43 (E): N 116.700 116.700 117.362 -0.662 RESID 43 (E): HA 3.950 3.950 4.049 -0.099 RESID 43 (E): C 178.800 178.800 178.833 -0.033 RESID 43 (E): CA 58.500 58.500 58.662 -0.162 RESID 43 (E): CB 28.600 28.600 28.825 -0.225 RESID 44 (Q): N 119.400 119.400 121.015 -1.615 RESID 44 (Q): HA 3.970 3.970 4.347 -0.377 RESID 44 (Q): C 178.200 178.200 178.375 -0.175 RESID 44 (Q): CA 57.600 57.600 57.833 -0.233 RESID 44 (Q): CB 28.100 28.100 28.628 -0.528 RESID 45 (L): N 121.700 121.700 119.985 1.715 RESID 45 (L): HA 3.570 3.570 3.738 -0.168 RESID 45 (L): C 177.300 177.300 178.821 -1.521 RESID 45 (L): CA 56.500 56.500 57.818 -1.318 RESID 45 (L): CB 39.500 39.500 40.497 -0.997 RESID 46 (D): N 118.000 118.000 119.439 -1.439 RESID 46 (D): HA 4.030 4.030 4.369 -0.339 RESID 46 (D): C 176.800 176.800 177.971 -1.171 RESID 46 (D): CA 56.600 56.600 57.524 -0.924 RESID 46 (D): CB 41.600 41.600 40.856 0.744 RESID 47 (A): N 116.100 116.100 121.298 -5.198 RESID 47 (A): HA 3.890 3.890 4.197 -0.307 RESID 47 (A): C 180.300 180.300 178.960 1.340 RESID 47 (A): CA 54.000 54.000 54.481 -0.481 RESID 47 (A): CB 17.400 17.400 18.348 -0.948 RESID 48 (L): N 117.800 117.800 118.431 -0.631 RESID 48 (L): HA 3.840 3.840 4.068 -0.228 RESID 48 (L): C 180.100 180.100 178.934 1.166 RESID 48 (L): CA 57.400 57.400 57.508 -0.108 RESID 48 (L): CB 41.900 41.900 42.639 -0.739 RESID 49 (V): N 112.100 112.100 114.613 -2.513 RESID 49 (V): HA 3.880 3.880 3.938 -0.058 RESID 49 (V): C 176.000 176.000 178.001 -2.001 RESID 49 (V): CA 64.200 64.200 65.852 -1.652 RESID 49 (V): CB 31.000 31.000 30.747 0.253 RESID 50 (K): N 115.400 115.400 119.616 -4.216 RESID 50 (K): HA 4.160 4.160 4.501 -0.341 RESID 50 (K): C 177.900 177.900 177.524 0.376 RESID 50 (K): CA 56.200 56.200 56.353 -0.153 RESID 50 (K): CB 32.400 32.400 31.671 0.729 RESID 51 (K): N 119.000 119.000 117.787 1.213 RESID 51 (K): HA 3.920 3.920 4.279 -0.359 RESID 51 (K): C 174.700 174.700 176.437 -1.737 RESID 51 (K): CA 58.000 58.000 58.814 -0.814 RESID 51 (K): CB 32.300 32.300 32.968 -0.668 RESID 52 (D): N 113.400 113.400 117.336 -3.936 RESID 52 (D): HA 4.990 4.990 4.583 0.407 RESID 52 (D): C 174.400 174.400 174.864 -0.464 RESID 52 (D): CA 51.800 51.800 52.792 -0.992 RESID 52 (D): CB 45.600 45.600 43.869 1.731 RESID 53 (K): N 119.500 119.500 118.410 1.090 RESID 53 (K): HA 4.010 4.010 4.231 -0.221 RESID 53 (K): C 176.100 176.100 176.585 -0.485 RESID 53 (K): CA 59.800 59.800 57.185 2.615 RESID 53 (K): CB 32.600 32.600 32.668 -0.068 RESID 54 (V): N 117.700 117.700 117.507 0.193 RESID 54 (V): HA 4.620 4.620 5.032 -0.412 RESID 54 (V): C 173.700 173.700 174.420 -0.720 RESID 54 (V): CA 60.900 60.900 60.526 0.374 RESID 54 (V): CB 32.300 32.300 34.007 -1.707 RESID 55 (V): N 127.100 127.100 123.896 3.204 RESID 55 (V): HA 4.950 4.950 5.075 -0.125 RESID 55 (V): C 174.400 174.400 174.603 -0.203 RESID 55 (V): CA 60.600 60.600 60.185 0.415 RESID 55 (V): CB 35.200 35.200 34.194 1.006 RESID 56 (V): N 119.700 119.700 126.040 -6.340 RESID 56 (V): HA 5.440 5.440 5.213 0.227 RESID 56 (V): C 173.400 173.400 174.281 -0.881 RESID 56 (V): CA 58.000 58.000 60.811 -2.811 RESID 56 (V): CB 34.800 34.800 35.427 -0.627 RESID 57 (F): N 122.400 122.400 125.074 -2.674 RESID 57 (F): HA 5.210 5.210 5.127 0.083 RESID 57 (F): C 174.800 174.800 174.118 0.682 RESID 57 (F): CA 56.400 56.400 57.425 -1.025 RESID 57 (F): CB 40.700 40.700 41.207 -0.507 RESID 58 (L): N 120.500 120.500 120.780 -0.280 RESID 58 (L): HA 4.700 4.700 5.069 -0.369 RESID 58 (L): C 175.500 175.500 176.001 -0.501 RESID 58 (L): CA 53.000 53.000 53.480 -0.480 RESID 58 (L): CB 45.100 45.100 45.700 -0.600 RESID 59 (K): N 117.800 117.800 120.311 -2.511 RESID 59 (K): HA 4.350 4.350 4.371 -0.021 RESID 59 (K): C 175.200 175.200 176.088 -0.888 RESID 59 (K): CA 56.100 56.100 56.273 -0.173 RESID 59 (K): CB 31.300 31.300 30.433 0.866 RESID 60 (G): N 114.800 114.800 109.951 4.849 RESID 60 (G): C 170.300 170.300 172.484 -2.184 RESID 60 (G): CA 43.900 43.900 45.451 -1.551 RESID 61 (T): N 107.800 107.800 111.221 -3.421 RESID 61 (T): HA 4.740 4.740 4.946 -0.206 RESID 61 (T): C 173.100 173.100 172.673 0.427 RESID 61 (T): CA 57.400 57.400 58.382 -0.982 RESID 61 (T): CB 68.800 68.800 71.379 -2.579 RESID 62 (P): HA 3.970 3.970 4.338 -0.368 RESID 62 (P): C 177.200 177.200 177.676 -0.476 RESID 62 (P): CA 64.900 64.900 65.366 -0.466 RESID 62 (P): CB 31.100 31.100 32.136 -1.036 RESID 63 (E): N 111.900 111.900 116.253 -4.353 RESID 63 (E): HA 3.940 3.940 4.332 -0.392 RESID 63 (E): C 176.500 176.500 176.794 -0.294 RESID 63 (E): CA 58.100 58.100 56.753 1.347 RESID 63 (E): CB 29.200 29.200 29.116 0.083 RESID 64 (Q): N 117.700 117.700 121.061 -3.361 RESID 64 (Q): HA 4.480 4.480 4.746 -0.266 RESID 64 (Q): C 171.500 171.500 174.170 -2.670 RESID 64 (Q): CA 52.400 52.400 52.595 -0.195 RESID 64 (Q): CB 29.100 29.100 29.474 -0.374 RESID 65 (P): HA 4.550 4.550 4.679 -0.129 RESID 65 (P): C 177.900 177.900 176.861 1.039 RESID 65 (P): CA 63.000 63.000 62.149 0.851 RESID 65 (P): CB 31.700 31.700 30.656 1.044 RESID 66 (Q): N 119.700 119.700 119.747 -0.047 RESID 66 (Q): HA 4.500 4.500 3.965 0.535 RESID 66 (Q): C 174.400 174.400 175.788 -1.388 RESID 66 (Q): CA 54.600 54.600 57.800 -3.200 RESID 66 (Q): CB 29.100 29.100 28.397 0.703 RESID 67 (C): N 116.700 116.700 115.440 1.260 RESID 67 (C): HA 4.700 4.700 4.524 0.176 RESID 67 (C): C 176.500 176.500 174.302 2.198 RESID 67 (C): CA 58.700 58.700 57.288 1.411 RESID 67 (C): CB 32.800 32.800 28.922 3.878 RESID 68 (G): C 176.500 176.500 173.575 2.925 RESID 68 (G): CA 45.900 45.900 44.955 0.945 RESID 69 (F): N 125.800 125.800 111.681 14.119 RESID 69 (F): HA 4.710 4.710 4.138 0.572 RESID 69 (F): C 178.300 178.300 175.281 3.019 RESID 69 (F): CA 59.900 59.900 57.675 2.225 RESID 69 (F): CB 37.900 37.900 36.529 1.371 RESID 70 (S): N 124.200 124.200 115.442 8.758 RESID 70 (S): HA 3.980 3.980 4.211 -0.231 RESID 70 (S): CA 63.800 63.800 60.999 2.801 RESID 70 (S): CB 62.000 62.000 63.855 -1.855 RESID 71 (N): N 118.500 118.500 119.827 -1.327 RESID 71 (N): HA 4.150 4.150 4.629 -0.479 RESID 71 (N): C 175.800 175.800 176.262 -0.462 RESID 71 (N): CA 56.400 56.400 54.696 1.704 RESID 71 (N): CB 38.800 38.800 38.489 0.311 RESID 72 (A): N 119.900 119.900 123.073 -3.173 RESID 72 (A): HA 3.980 3.980 4.125 -0.145 RESID 72 (A): C 179.700 179.700 179.716 -0.016 RESID 72 (A): CA 54.800 54.800 55.025 -0.225 RESID 72 (A): CB 17.700 17.700 18.080 -0.380 RESID 73 (V): N 115.700 115.700 115.394 0.306 RESID 73 (V): HA 3.340 3.340 3.726 -0.386 RESID 73 (V): C 176.300 176.300 177.509 -1.209 RESID 73 (V): CA 66.200 66.200 65.750 0.450 RESID 73 (V): CB 31.100 31.100 30.561 0.539 RESID 74 (V): N 118.100 118.100 121.153 -3.053 RESID 74 (V): HA 3.330 3.330 3.633 -0.303 RESID 74 (V): C 178.800 178.800 178.228 0.572 RESID 74 (V): CA 66.100 66.100 66.703 -0.603 RESID 74 (V): CB 31.100 31.100 31.276 -0.176 RESID 75 (Q): N 119.000 119.000 119.620 -0.620 RESID 75 (Q): HA 3.910 3.910 3.955 -0.045 RESID 75 (Q): C 178.500 178.500 178.744 -0.244 RESID 75 (Q): CA 57.900 57.900 59.148 -1.248 RESID 75 (Q): CB 27.100 27.100 28.330 -1.230 RESID 76 (I): N 120.600 120.600 120.065 0.535 RESID 76 (I): HA 3.320 3.320 3.511 -0.191 RESID 76 (I): C 177.600 177.600 178.327 -0.727 RESID 76 (I): CA 64.700 64.700 64.850 -0.150 RESID 76 (I): CB 36.900 36.900 37.708 -0.808 RESID 77 (L): N 117.800 117.800 119.996 -2.196 RESID 77 (L): HA 3.730 3.730 3.961 -0.231 RESID 77 (L): C 178.400 178.400 179.188 -0.788 RESID 77 (L): CA 58.100 58.100 58.513 -0.413 RESID 77 (L): CB 39.400 39.400 41.492 -2.092 RESID 78 (R): N 118.800 118.800 119.757 -0.957 RESID 78 (R): HA 4.080 4.080 4.312 -0.232 RESID 78 (R): C 180.800 180.800 179.507 1.293 RESID 78 (R): CA 58.900 58.900 58.824 0.076 RESID 78 (R): CB 29.300 29.300 29.819 -0.519 RESID 79 (L): N 123.200 123.200 121.825 1.375 RESID 79 (L): HA 3.890 3.890 4.045 -0.155 RESID 79 (L): C 178.200 178.200 178.680 -0.480 RESID 79 (L): CA 57.500 57.500 57.683 -0.183 RESID 79 (L): CB 41.500 41.500 41.791 -0.291 RESID 80 (H): N 112.200 112.200 114.742 -2.542 RESID 80 (H): HA 4.100 4.100 4.577 -0.477 RESID 80 (H): C 176.000 176.000 176.440 -0.440 RESID 80 (H): CA 58.000 58.000 57.777 0.223 RESID 80 (H): CB 31.700 31.700 30.176 1.524 RESID 81 (G): N 111.700 111.700 107.701 3.999 RESID 81 (G): C 174.000 174.000 173.977 0.023 RESID 81 (G): CA 45.600 45.600 45.358 0.242 RESID 82 (V): N 120.400 120.400 121.409 -1.009 RESID 82 (V): HA 3.810 3.810 4.585 -0.775 RESID 82 (V): C 174.800 174.800 175.481 -0.681 RESID 82 (V): CA 62.200 62.200 60.890 1.310 RESID 82 (V): CB 29.700 29.700 33.251 -3.551 RESID 83 (R): N 126.600 126.600 124.353 2.247 RESID 83 (R): HA 4.360 4.360 4.535 -0.175 RESID 83 (R): C 176.000 176.000 174.614 1.386 RESID 83 (R): CA 55.600 55.600 56.201 -0.601 RESID 83 (R): CB 31.100 31.100 31.419 -0.319 RESID 84 (D): N 118.400 118.400 118.923 -0.523 RESID 84 (D): HA 4.550 4.550 4.465 0.085 RESID 84 (D): C 174.200 174.200 174.903 -0.703 RESID 84 (D): CA 53.000 53.000 52.630 0.370 RESID 84 (D): CB 40.000 40.000 40.603 -0.603 RESID 85 (Y): N 116.200 116.200 118.010 -1.810 RESID 85 (Y): HA 4.750 4.750 4.913 -0.163 RESID 85 (Y): C 173.100 173.100 175.452 -2.352 RESID 85 (Y): CA 55.000 55.000 56.449 -1.449 RESID 85 (Y): CB 39.200 39.200 38.839 0.361 RESID 86 (A): N 125.000 125.000 122.906 2.094 RESID 86 (A): HA 4.220 4.220 4.465 -0.245 RESID 86 (A): C 174.300 174.300 175.648 -1.348 RESID 86 (A): CA 50.800 50.800 50.483 0.317 RESID 86 (A): CB 20.400 20.400 19.549 0.851 RESID 87 (A): N 124.400 124.400 129.988 -5.588 RESID 87 (A): HA 5.170 5.170 4.596 0.574 RESID 87 (A): C 175.400 175.400 176.331 -0.931 RESID 87 (A): CA 48.900 48.900 50.878 -1.978 RESID 87 (A): CB 21.400 21.400 18.792 2.608 RESID 88 (Y): N 121.100 121.100 124.954 -3.854 RESID 88 (Y): HA 4.490 4.490 4.266 0.224 RESID 88 (Y): C 174.100 174.100 175.386 -1.286 RESID 88 (Y): CA 56.900 56.900 57.874 -0.974 RESID 88 (Y): CB 40.200 40.200 38.614 1.586 RESID 89 (N): N 122.300 122.300 124.821 -2.521 RESID 89 (N): HA 5.190 5.190 5.044 0.146 RESID 89 (N): C 178.000 178.000 176.836 1.164 RESID 89 (N): CA 50.800 50.800 53.172 -2.372 RESID 89 (N): CB 38.000 38.000 38.410 -0.410 RESID 90 (V): N 117.900 117.900 123.577 -5.677 RESID 90 (V): HA 4.180 4.180 3.913 0.267 RESID 90 (V): C 176.700 176.700 177.151 -0.451 RESID 90 (V): CA 62.200 62.200 65.296 -3.095 RESID 90 (V): CB 30.500 30.500 31.852 -1.352 RESID 91 (L): N 118.900 118.900 116.671 2.229 RESID 91 (L): HA 4.060 4.060 4.096 -0.036 RESID 91 (L): C 177.500 177.500 178.298 -0.798 RESID 91 (L): CA 56.000 56.000 57.166 -1.166 RESID 91 (L): CB 40.400 40.400 41.020 -0.620 RESID 92 (D): N 115.500 115.500 118.972 -3.472 RESID 92 (D): HA 4.670 4.670 4.657 0.013 RESID 92 (D): C 175.500 175.500 176.178 -0.678 RESID 92 (D): CA 54.100 54.100 55.854 -1.754 RESID 92 (D): CB 41.000 41.000 41.629 -0.629 RESID 93 (D): N 115.000 115.000 118.745 -3.745 RESID 93 (D): HA 5.030 5.030 5.112 -0.082 RESID 93 (D): C 172.800 172.800 175.006 -2.206 RESID 93 (D): CA 50.500 50.500 51.602 -1.102 RESID 93 (D): CB 41.900 41.900 43.548 -1.648 RESID 94 (P): HA 4.270 4.270 4.204 0.066 RESID 94 (P): C 179.300 179.300 178.645 0.655 RESID 94 (P): CA 64.100 64.100 65.363 -1.263 RESID 94 (P): CB 31.800 31.800 32.142 -0.342 RESID 95 (E): N 118.600 118.600 118.779 -0.179 RESID 95 (E): HA 4.040 4.040 4.077 -0.037 RESID 95 (E): C 179.500 179.500 179.139 0.361 RESID 95 (E): CA 58.600 58.600 59.356 -0.756 RESID 95 (E): CB 28.600 28.600 28.882 -0.282 RESID 96 (L): N 123.800 123.800 120.047 3.753 RESID 96 (L): HA 3.890 3.890 3.965 -0.075 RESID 96 (L): C 177.200 177.200 178.876 -1.676 RESID 96 (L): CA 57.100 57.100 57.548 -0.448 RESID 96 (L): CB 41.300 41.300 41.721 -0.421 RESID 97 (R): N 117.900 117.900 119.543 -1.643 RESID 97 (R): HA 3.540 3.540 3.922 -0.382 RESID 97 (R): C 176.400 176.400 178.435 -2.035 RESID 97 (R): CA 59.900 59.900 60.049 -0.149 RESID 97 (R): CB 30.400 30.400 30.242 0.158 RESID 98 (Q): N 114.400 114.400 117.756 -3.356 RESID 98 (Q): HA 3.820 3.820 4.114 -0.294 RESID 98 (Q): C 177.500 177.500 178.393 -0.893 RESID 98 (Q): CA 56.900 56.900 58.774 -1.874 RESID 98 (Q): CB 28.000 28.000 28.137 -0.137 RESID 99 (G): N 107.700 107.700 109.211 -1.511 RESID 99 (G): C 176.700 176.700 176.072 0.628 RESID 99 (G): CA 46.500 46.500 47.148 -0.648 RESID 100 (I): N 120.900 120.900 122.258 -1.358 RESID 100 (I): HA 3.980 3.980 3.874 0.106 RESID 100 (I): C 176.800 176.800 177.592 -0.792 RESID 100 (I): CA 60.500 60.500 61.018 -0.518 RESID 100 (I): CB 37.500 37.500 37.941 -0.441 RESID 101 (K): N 124.600 124.600 121.379 3.221 RESID 101 (K): HA 4.080 4.080 4.296 -0.216 RESID 101 (K): C 178.900 178.900 178.893 0.007 RESID 101 (K): CA 58.700 58.700 59.869 -1.169 RESID 101 (K): CB 31.800 31.800 32.190 -0.390 RESID 102 (D): N 118.700 118.700 119.358 -0.658 RESID 102 (D): HA 4.250 4.250 4.484 -0.234 RESID 102 (D): C 177.700 177.700 178.861 -1.161 RESID 102 (D): CA 56.200 56.200 56.669 -0.468 RESID 102 (D): CB 39.700 39.700 40.910 -1.210 RESID 103 (Y): N 120.300 120.300 121.128 -0.828 RESID 103 (Y): HA 4.060 4.060 4.163 -0.103 RESID 103 (Y): C 176.600 176.600 177.064 -0.464 RESID 103 (Y): CA 60.500 60.500 60.928 -0.428 RESID 103 (Y): CB 39.900 39.900 38.679 1.221 RESID 104 (S): N 110.900 110.900 114.564 -3.664 RESID 104 (S): HA 3.900 3.900 4.292 -0.392 RESID 104 (S): C 174.600 174.600 174.310 0.290 RESID 104 (S): CA 57.700 57.700 59.780 -2.080 RESID 104 (S): CB 63.900 63.900 63.860 0.040 RESID 105 (N): N 117.900 117.900 116.275 1.625 RESID 105 (N): HA 4.200 4.200 4.349 -0.149 RESID 105 (N): C 173.200 173.200 174.041 -0.841 RESID 105 (N): CA 53.800 53.800 54.778 -0.978 RESID 105 (N): CB 37.200 37.200 38.015 -0.815 RESID 106 (W): N 120.600 120.600 118.140 2.460 RESID 106 (W): HA 5.080 5.080 5.079 0.001 RESID 106 (W): C 175.400 175.400 174.553 0.847 RESID 106 (W): CA 53.500 53.500 55.142 -1.642 RESID 106 (W): CB 31.000 31.000 31.868 -0.868 RESID 107 (P): HA 4.170 4.170 4.463 -0.293 RESID 107 (P): C 175.900 175.900 176.339 -0.439 RESID 107 (P): CA 63.700 63.700 64.597 -0.896 RESID 107 (P): CB 31.600 31.600 32.245 -0.644 RESID 108 (T): N 110.500 110.500 114.102 -3.602 RESID 108 (T): HA 4.300 4.300 4.552 -0.252 RESID 108 (T): C 171.400 171.400 173.181 -1.781 RESID 108 (T): CA 60.400 60.400 61.888 -1.488 RESID 108 (T): CB 70.400 70.400 69.537 0.863 RESID 109 (I): N 123.100 123.100 123.576 -0.476 RESID 109 (I): HA 4.260 4.260 4.787 -0.527 RESID 109 (I): C 175.000 175.000 173.515 1.485 RESID 109 (I): CA 55.900 55.900 57.770 -1.870 RESID 109 (I): CB 40.100 40.100 39.808 0.292 RESID 110 (P): HA 5.340 5.340 5.491 -0.151 RESID 110 (P): C 175.600 175.600 175.889 -0.289 RESID 110 (P): CA 61.500 61.500 61.721 -0.222 RESID 110 (P): CB 37.500 37.500 33.014 4.486 RESID 111 (Q): N 114.700 114.700 120.202 -5.502 RESID 111 (Q): HA 4.930 4.930 5.079 -0.149 RESID 111 (Q): C 174.100 174.100 174.594 -0.494 RESID 111 (Q): CA 55.400 55.400 54.730 0.670 RESID 111 (Q): CB 33.900 33.900 33.562 0.338 RESID 112 (V): N 121.000 121.000 118.878 2.122 RESID 112 (V): HA 4.780 4.780 5.176 -0.396 RESID 112 (V): C 172.300 172.300 173.884 -1.584 RESID 112 (V): CA 61.200 61.200 59.663 1.537 RESID 112 (V): CB 33.500 33.500 35.875 -2.375 RESID 113 (Y): N 128.400 128.400 122.966 5.434 RESID 113 (Y): HA 4.970 4.970 5.129 -0.159 RESID 113 (Y): C 173.800 173.800 174.615 -0.815 RESID 113 (Y): CA 56.700 56.700 56.636 0.063 RESID 113 (Y): CB 41.000 41.000 41.264 -0.264 RESID 114 (L): N 117.900 117.900 123.206 -5.306 RESID 114 (L): HA 5.330 5.330 5.268 0.062 RESID 114 (L): C 178.300 178.300 177.634 0.666 RESID 114 (L): CA 52.100 52.100 53.623 -1.523 RESID 114 (L): CB 43.300 43.300 43.628 -0.328 RESID 115 (N): N 125.000 125.000 124.289 0.711 RESID 115 (N): HA 4.500 4.500 4.563 -0.063 RESID 115 (N): C 175.500 175.500 175.556 -0.056 RESID 115 (N): CA 52.700 52.700 54.256 -1.556 RESID 115 (N): CB 38.700 38.700 37.947 0.753 RESID 116 (G): N 105.000 105.000 102.484 2.516 RESID 116 (G): C 172.900 172.900 173.206 -0.306 RESID 116 (G): CA 45.100 45.100 45.917 -0.817 RESID 117 (E): N 118.900 118.900 119.652 -0.752 RESID 117 (E): HA 4.750 4.750 4.908 -0.158 RESID 117 (E): C 174.700 174.700 175.155 -0.455 RESID 117 (E): CA 54.000 54.000 54.043 -0.043 RESID 117 (E): CB 31.600 31.600 33.002 -1.402 RESID 118 (F): N 124.400 124.400 125.321 -0.921 RESID 118 (F): HA 3.190 3.190 4.355 -1.165 RESID 118 (F): C 175.500 175.500 175.119 0.381 RESID 118 (F): CA 57.500 57.500 57.771 -0.271 RESID 118 (F): CB 38.100 38.100 39.708 -1.608 RESID 119 (V): N 126.900 126.900 122.993 3.907 RESID 119 (V): HA 3.710 3.710 4.201 -0.491 RESID 119 (V): C 174.200 174.200 175.086 -0.886 RESID 119 (V): CA 61.900 61.900 61.790 0.110 RESID 119 (V): CB 32.400 32.400 33.097 -0.697 RESID 120 (G): N 101.400 101.400 106.718 -5.318 RESID 120 (G): CA 44.100 44.100 44.742 -0.643 RESID 121 (G): N 106.300 106.300 105.820 0.480 RESID 121 (G): C 173.100 173.100 175.068 -1.968 RESID 121 (G): CA 43.200 43.200 44.128 -0.928 RESID 122 (C): N 119.400 119.400 119.327 0.073 RESID 122 (C): HA 3.660 3.660 4.077 -0.417 RESID 122 (C): C 174.800 174.800 176.097 -1.297 RESID 122 (C): CA 61.800 61.800 61.335 0.465 RESID 122 (C): CB 26.600 26.600 26.572 0.028 RESID 123 (D): N 117.700 117.700 119.528 -1.828 RESID 123 (D): HA 4.240 4.240 4.230 0.010 RESID 123 (D): C 179.100 179.100 177.929 1.171 RESID 123 (D): CA 57.700 57.700 56.961 0.739 RESID 123 (D): CB 39.200 39.200 40.784 -1.584 RESID 124 (I): N 120.700 120.700 119.734 0.966 RESID 124 (I): HA 3.720 3.720 3.800 -0.080 RESID 124 (I): C 177.200 177.200 177.902 -0.702 RESID 124 (I): CA 63.100 63.100 62.556 0.544 RESID 124 (I): CB 37.000 37.000 37.330 -0.330 RESID 125 (L): N 122.000 122.000 121.955 0.045 RESID 125 (L): HA 3.830 3.830 3.957 -0.127 RESID 125 (L): C 178.800 178.800 178.758 0.042 RESID 125 (L): CA 57.400 57.400 58.513 -1.113 RESID 125 (L): CB 40.800 40.800 41.645 -0.845 RESID 126 (L): N 118.200 118.200 116.410 1.790 RESID 126 (L): HA 3.960 3.960 4.037 -0.077 RESID 126 (L): C 179.100 179.100 178.485 0.615 RESID 126 (L): CA 57.800 57.800 56.991 0.809 RESID 126 (L): CB 40.800 40.800 40.833 -0.033 RESID 127 (Q): N 119.900 119.900 117.735 2.165 RESID 127 (Q): HA 3.970 3.970 4.212 -0.242 RESID 127 (Q): C 178.200 178.200 178.346 -0.146 RESID 127 (Q): CA 59.000 59.000 57.902 1.098 RESID 127 (Q): CB 27.900 27.900 29.031 -1.131 RESID 128 (M): N 117.500 117.500 118.862 -1.362 RESID 128 (M): HA 4.360 4.360 4.405 -0.045 RESID 128 (M): C 179.600 179.600 179.012 0.588 RESID 128 (M): CA 57.800 57.800 58.901 -1.101 RESID 128 (M): CB 33.500 33.500 32.571 0.929 RESID 129 (H): N 122.300 122.300 119.661 2.639 RESID 129 (H): HA 4.350 4.350 4.373 -0.023 RESID 129 (H): C 177.000 177.000 177.744 -0.744 RESID 129 (H): CA 59.200 59.200 59.954 -0.754 RESID 129 (H): CB 31.100 31.100 29.771 1.329 RESID 130 (Q): N 116.700 116.700 117.061 -0.361 RESID 130 (Q): HA 3.760 3.760 4.120 -0.360 RESID 130 (Q): C 177.600 177.600 177.693 -0.093 RESID 130 (Q): CA 57.800 57.800 57.245 0.555 RESID 130 (Q): CB 28.300 28.300 29.402 -1.103 RESID 131 (N): N 114.200 114.200 117.750 -3.550 RESID 131 (N): HA 4.620 4.620 4.623 -0.003 RESID 131 (N): C 176.600 176.600 176.412 0.188 RESID 131 (N): CA 52.300 52.300 53.923 -1.623 RESID 131 (N): CB 38.000 38.000 40.037 -2.037 RESID 132 (G): N 106.600 106.600 108.775 -2.175 RESID 132 (G): C 175.300 175.300 175.269 0.031 RESID 132 (G): CA 45.200 45.200 44.965 0.235 RESID 133 (D): N 122.900 122.900 122.383 0.517 RESID 133 (D): HA 4.370 4.370 4.552 -0.182 RESID 133 (D): C 178.700 178.700 177.320 1.380 RESID 133 (D): CA 56.700 56.700 56.017 0.683 RESID 133 (D): CB 40.000 40.000 40.388 -0.388 RESID 134 (L): N 118.900 118.900 118.653 0.247 RESID 134 (L): HA 3.780 3.780 4.111 -0.331 RESID 134 (L): C 177.300 177.300 177.882 -0.582 RESID 134 (L): CA 57.300 57.300 56.831 0.469 RESID 134 (L): CB 40.000 40.000 41.758 -1.758 RESID 135 (V): N 116.600 116.600 119.469 -2.869 RESID 135 (V): HA 3.400 3.400 3.702 -0.302 RESID 135 (V): C 178.300 178.300 178.216 0.084 RESID 135 (V): CA 66.800 66.800 65.696 1.104 RESID 135 (V): CB 31.200 31.200 30.964 0.236 RESID 136 (E): N 118.600 118.600 118.381 0.219 RESID 136 (E): HA 4.020 4.020 4.098 -0.078 RESID 136 (E): C 178.800 178.800 179.108 -0.308 RESID 136 (E): CA 58.000 58.000 58.574 -0.574 RESID 136 (E): CB 28.500 28.500 28.701 -0.201 RESID 137 (E): N 119.500 119.500 120.687 -1.187 RESID 137 (E): HA 3.890 3.890 4.182 -0.292 RESID 137 (E): C 179.500 179.500 179.238 0.262 RESID 137 (E): CA 58.000 58.000 58.536 -0.536 RESID 137 (E): CB 28.600 28.600 29.352 -0.752 RESID 138 (L): N 117.400 117.400 120.996 -3.596 RESID 138 (L): HA 3.890 3.890 3.891 -0.001 RESID 138 (L): C 179.200 179.200 178.757 0.443 RESID 138 (L): CA 57.500 57.500 57.466 0.034 RESID 138 (L): CB 39.300 39.300 41.633 -2.333 RESID 139 (K): N 121.100 121.100 119.412 1.688 RESID 139 (K): HA 3.850 3.850 3.984 -0.134 RESID 139 (K): C 180.900 180.900 179.471 1.429 RESID 139 (K): CA 59.600 59.600 59.277 0.323 RESID 139 (K): CB 31.800 31.800 31.727 0.073 RESID 140 (K): N 119.800 119.800 119.092 0.708 RESID 140 (K): HA 3.940 3.940 4.100 -0.160 RESID 140 (K): C 177.600 177.600 177.960 -0.360 RESID 140 (K): CA 58.700 58.700 58.664 0.036 RESID 140 (K): CB 31.900 31.900 32.279 -0.379 RESID 141 (L): N 116.600 116.600 116.762 -0.162 RESID 141 (L): HA 4.320 4.320 4.515 -0.195 RESID 141 (L): C 176.400 176.400 178.127 -1.727 RESID 141 (L): CA 53.600 53.600 54.324 -0.724 RESID 141 (L): CB 42.000 42.000 41.709 0.291 RESID 142 (G): N 107.200 107.200 108.299 -1.099 RESID 142 (G): C 173.900 173.900 174.805 -0.905 RESID 142 (G): CA 45.000 45.000 45.650 -0.650 RESID 143 (I): N 121.600 121.600 121.141 0.459 RESID 143 (I): HA 4.020 4.020 3.974 0.046 RESID 143 (I): C 173.900 173.900 175.955 -2.055 RESID 143 (I): CA 60.000 60.000 61.664 -1.664 RESID 143 (I): CB 38.700 38.700 38.569 0.131 RESID 144 (H): N 128.000 128.000 127.231 0.769 RESID 144 (H): HA 4.340 4.340 4.551 -0.211 RESID 144 (H): C 173.800 173.800 174.673 -0.873 RESID 144 (H): CA 54.300 54.300 55.639 -1.339 RESID 144 (H): CB 28.600 28.600 29.846 -1.246 RESID 145 (S): N 121.400 121.400 123.821 -2.421 RESID 145 (S): HA 4.470 4.470 4.555 -0.085 RESID 145 (S): CA 57.800 57.800 58.266 -0.466 RESID 145 (S): CB 62.200 62.200 63.736 -1.536 RESID 146 (A): N 130.100 130.100 131.040 -0.940 RESID 146 (A): HA 4.180 4.180 4.342 -0.162 RESID 146 (A): C 178.100 178.100 179.020 -0.920 RESID 146 (A): CA 52.900 52.900 54.400 -1.500 RESID 146 (A): CB 17.700 17.700 18.965 -1.265 RESID 147 (L): N 117.800 117.800 117.721 0.079 RESID 147 (L): HA 4.060 4.060 4.141 -0.081 RESID 147 (L): C 177.700 177.700 178.666 -0.966 RESID 147 (L): CA 55.100 55.100 55.258 -0.158 RESID 147 (L): CB 40.400 40.400 40.993 -0.593 RESID 148 (L): N 120.100 120.100 121.191 -1.091 RESID 148 (L): HA 4.180 4.180 3.931 0.249 RESID 148 (L): C 176.500 176.500 177.801 -1.301 RESID 148 (L): CA 54.700 54.700 58.383 -3.683 RESID 148 (L): CB 42.000 42.000 42.156 -0.156 RESID 149 (D): N 121.900 121.900 116.680 5.220 RESID 149 (D): HA 4.600 4.600 4.798 -0.199 RESID 149 (D): C 174.800 174.800 175.602 -0.802 RESID 149 (D): CA 53.900 53.900 54.029 -0.129 RESID 149 (D): CB 40.600 40.600 41.628 -1.028 N HA C CA CB H RESID 3 (F): 4.715 0.200 0.218 -1.375 2.661 ----- RESID 4 (T): 5.427 -0.421 -0.562 -0.281 -2.036 ----- RESID 36 (A): 0.565 0.118 1.088 -0.000 0.290 ----- RESID 37 (G): 2.939 ----- -0.093 0.369 ----- ----- RESID 38 (G): 1.845 ----- -1.317 -0.292 ----- ----- RESID 39 (G): -1.409 ----- -0.493 -0.844 ----- ----- RESID 40 (G): 0.671 ----- 1.181 -0.019 ----- ----- RESID 41 (S): 2.351 0.141 -0.547 -0.247 -0.689 ----- RESID 42 (A): 0.980 -0.309 -0.297 -0.434 -1.198 ----- RESID 43 (E): -0.662 -0.099 -0.033 -0.162 -0.225 ----- RESID 44 (Q): -1.615 -0.377 -0.175 -0.233 -0.528 ----- RESID 45 (L): 1.715 -0.168 -1.521 -1.318 -0.997 ----- RESID 46 (D): -1.439 -0.339 -1.171 -0.924 0.744 ----- RESID 47 (A): -5.198 -0.307 1.340 -0.481 -0.948 ----- RESID 48 (L): -0.631 -0.228 1.166 -0.108 -0.739 ----- RESID 49 (V): -2.513 -0.058 -2.001 -1.652 0.253 ----- RESID 50 (K): -4.216 -0.341 0.376 -0.153 0.729 ----- RESID 51 (K): 1.213 -0.359 -1.737 -0.814 -0.668 ----- RESID 52 (D): -3.936 0.407 -0.464 -0.992 1.731 ----- RESID 53 (K): 1.090 -0.221 -0.485 2.615 -0.068 ----- RESID 54 (V): 0.193 -0.412 -0.720 0.374 -1.707 ----- RESID 55 (V): 3.204 -0.125 -0.203 0.415 1.006 ----- RESID 56 (V): -6.340 0.227 -0.881 -2.811 -0.627 ----- RESID 57 (F): -2.674 0.083 0.682 -1.025 -0.507 ----- RESID 58 (L): -0.280 -0.369 -0.501 -0.480 -0.600 ----- RESID 59 (K): -2.511 -0.021 -0.888 -0.173 0.866 ----- RESID 60 (G): 4.849 ----- -2.184 -1.551 ----- ----- RESID 61 (T): -3.421 -0.206 0.427 -0.982 -2.579 ----- RESID 62 (P): ----- -0.368 -0.476 -0.466 -1.036 ----- RESID 63 (E): -4.353 -0.392 -0.294 1.347 0.083 ----- RESID 64 (Q): -3.361 -0.266 -2.670 -0.195 -0.374 ----- RESID 65 (P): ----- -0.129 1.039 0.851 1.044 ----- RESID 66 (Q): -0.047 0.535 -1.388 -3.200 0.703 ----- RESID 67 (C): 1.260 0.176 2.198 1.411 3.878 ----- RESID 68 (G): ----- ----- 2.925 0.945 ----- ----- RESID 69 (F): 14.119 0.572 3.019 2.225 1.371 ----- RESID 70 (S): 8.758 -0.231 ----- 2.801 -1.855 ----- RESID 71 (N): -1.327 -0.479 -0.462 1.704 0.311 ----- RESID 72 (A): -3.173 -0.145 -0.016 -0.225 -0.380 ----- RESID 73 (V): 0.306 -0.386 -1.209 0.450 0.539 ----- RESID 74 (V): -3.053 -0.303 0.572 -0.603 -0.176 ----- RESID 75 (Q): -0.620 -0.045 -0.244 -1.248 -1.230 ----- RESID 76 (I): 0.535 -0.191 -0.727 -0.150 -0.808 ----- RESID 77 (L): -2.196 -0.231 -0.788 -0.413 -2.092 ----- RESID 78 (R): -0.957 -0.232 1.293 0.076 -0.519 ----- RESID 79 (L): 1.375 -0.155 -0.480 -0.183 -0.291 ----- RESID 80 (H): -2.542 -0.477 -0.440 0.223 1.524 ----- RESID 81 (G): 3.999 ----- 0.023 0.242 ----- ----- RESID 82 (V): -1.009 -0.775 -0.681 1.310 -3.551 ----- RESID 83 (R): 2.247 -0.175 1.386 -0.601 -0.319 ----- RESID 84 (D): -0.523 0.085 -0.703 0.370 -0.603 ----- RESID 85 (Y): -1.810 -0.163 -2.352 -1.449 0.361 ----- RESID 86 (A): 2.094 -0.245 -1.348 0.317 0.851 ----- RESID 87 (A): -5.588 0.574 -0.931 -1.978 2.608 ----- RESID 88 (Y): -3.854 0.224 -1.286 -0.974 1.586 ----- RESID 89 (N): -2.521 0.146 1.164 -2.372 -0.410 ----- RESID 90 (V): -5.677 0.267 -0.451 -3.095 -1.352 ----- RESID 91 (L): 2.229 -0.036 -0.798 -1.166 -0.620 ----- RESID 92 (D): -3.472 0.013 -0.678 -1.754 -0.629 ----- RESID 93 (D): -3.745 -0.082 -2.206 -1.102 -1.648 ----- RESID 94 (P): ----- 0.066 0.655 -1.263 -0.342 ----- RESID 95 (E): -0.179 -0.037 0.361 -0.756 -0.282 ----- RESID 96 (L): 3.753 -0.075 -1.676 -0.448 -0.421 ----- RESID 97 (R): -1.643 -0.382 -2.035 -0.149 0.158 ----- RESID 98 (Q): -3.356 -0.294 -0.893 -1.874 -0.137 ----- RESID 99 (G): -1.511 ----- 0.628 -0.648 ----- ----- RESID 100 (I): -1.358 0.106 -0.792 -0.518 -0.441 ----- RESID 101 (K): 3.221 -0.216 0.007 -1.169 -0.390 ----- RESID 102 (D): -0.658 -0.234 -1.161 -0.468 -1.210 ----- RESID 103 (Y): -0.828 -0.103 -0.464 -0.428 1.221 ----- RESID 104 (S): -3.664 -0.392 0.290 -2.080 0.040 ----- RESID 105 (N): 1.625 -0.149 -0.841 -0.978 -0.815 ----- RESID 106 (W): 2.460 0.001 0.847 -1.642 -0.868 ----- RESID 107 (P): ----- -0.293 -0.439 -0.896 -0.644 ----- RESID 108 (T): -3.602 -0.252 -1.781 -1.488 0.863 ----- RESID 109 (I): -0.476 -0.527 1.485 -1.870 0.292 ----- RESID 110 (P): ----- -0.151 -0.289 -0.222 4.486 ----- RESID 111 (Q): -5.502 -0.149 -0.494 0.670 0.338 ----- RESID 112 (V): 2.122 -0.396 -1.584 1.537 -2.375 ----- RESID 113 (Y): 5.434 -0.159 -0.815 0.063 -0.264 ----- RESID 114 (L): -5.306 0.062 0.666 -1.523 -0.328 ----- RESID 115 (N): 0.711 -0.063 -0.056 -1.556 0.753 ----- RESID 116 (G): 2.516 ----- -0.306 -0.817 ----- ----- RESID 117 (E): -0.752 -0.158 -0.455 -0.043 -1.402 ----- RESID 118 (F): -0.921 -1.165 0.381 -0.271 -1.608 ----- RESID 119 (V): 3.907 -0.491 -0.886 0.110 -0.697 ----- RESID 120 (G): -5.318 ----- ----- -0.643 ----- ----- RESID 121 (G): 0.480 ----- -1.968 -0.928 ----- ----- RESID 122 (C): 0.073 -0.417 -1.297 0.465 0.028 ----- RESID 123 (D): -1.828 0.010 1.171 0.739 -1.584 ----- RESID 124 (I): 0.966 -0.080 -0.702 0.544 -0.330 ----- RESID 125 (L): 0.045 -0.127 0.042 -1.113 -0.845 ----- RESID 126 (L): 1.790 -0.077 0.615 0.809 -0.033 ----- RESID 127 (Q): 2.165 -0.242 -0.146 1.098 -1.131 ----- RESID 128 (M): -1.362 -0.045 0.588 -1.101 0.929 ----- RESID 129 (H): 2.639 -0.023 -0.744 -0.754 1.329 ----- RESID 130 (Q): -0.361 -0.360 -0.093 0.555 -1.103 ----- RESID 131 (N): -3.550 -0.003 0.188 -1.623 -2.037 ----- RESID 132 (G): -2.175 ----- 0.031 0.235 ----- ----- RESID 133 (D): 0.517 -0.182 1.380 0.683 -0.388 ----- RESID 134 (L): 0.247 -0.331 -0.582 0.469 -1.758 ----- RESID 135 (V): -2.869 -0.302 0.084 1.104 0.236 ----- RESID 136 (E): 0.219 -0.078 -0.308 -0.574 -0.201 ----- RESID 137 (E): -1.187 -0.292 0.262 -0.536 -0.752 ----- RESID 138 (L): -3.596 -0.001 0.443 0.034 -2.333 ----- RESID 139 (K): 1.688 -0.134 1.429 0.323 0.073 ----- RESID 140 (K): 0.708 -0.160 -0.360 0.036 -0.379 ----- RESID 141 (L): -0.162 -0.195 -1.727 -0.724 0.291 ----- RESID 142 (G): -1.099 ----- -0.905 -0.650 ----- ----- RESID 143 (I): 0.459 0.046 -2.055 -1.664 0.131 ----- RESID 144 (H): 0.769 -0.211 -0.873 -1.339 -1.246 ----- RESID 145 (S): -2.421 -0.085 ----- -0.466 -1.536 ----- RESID 146 (A): -0.940 -0.162 -0.920 -1.500 -1.265 ----- RESID 147 (L): 0.079 -0.081 -0.966 -0.158 -0.593 ----- RESID 148 (L): -1.091 0.249 -1.301 -3.683 -0.156 ----- RESID 149 (D): 5.220 -0.199 -0.802 -0.129 -1.028 ----- DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 110 Average Difference: 0.290 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 117 Average Difference: 0.141 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 114 Average Difference: 0.326 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 117 Average Difference: 0.434 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 104 Average Difference: 0.274 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.734 -0.374 RESID 2 (S): C 173.800 173.800 173.293 0.507 RESID 2 (S): CA 58.000 58.000 57.929 0.071 RESID 2 (S): CB 63.100 63.100 64.485 -1.385 RESID 3 (F): N 122.000 122.000 122.773 -0.773 RESID 3 (F): HA 4.610 4.610 4.938 -0.328 RESID 3 (F): C 175.300 175.300 174.905 0.395 RESID 3 (F): CA 57.300 57.300 57.838 -0.538 RESID 3 (F): CB 39.300 39.300 38.654 0.646 RESID 4 (T): N 116.900 116.900 112.975 3.925 RESID 4 (T): HA 4.180 4.180 4.617 -0.437 RESID 4 (T): C 173.800 173.800 174.211 -0.411 RESID 4 (T): CA 61.000 61.000 61.250 -0.250 RESID 4 (T): CB 69.300 69.300 71.440 -2.140 RESID 36 (A): N 123.600 123.600 122.306 1.294 RESID 36 (A): HA 4.230 4.230 4.776 -0.546 RESID 36 (A): C 178.100 178.100 177.773 0.327 RESID 36 (A): CA 52.000 52.000 51.732 0.268 RESID 36 (A): CB 18.700 18.700 21.462 -2.762 RESID 37 (G): N 108.200 108.200 108.219 -0.019 RESID 37 (G): C 174.500 174.500 175.640 -1.140 RESID 37 (G): CA 44.800 44.800 45.892 -1.092 RESID 38 (G): N 108.200 108.200 110.559 -2.359 RESID 38 (G): C 174.500 174.500 175.247 -0.747 RESID 38 (G): CA 44.700 44.700 44.005 0.695 RESID 39 (G): N 108.600 108.600 110.825 -2.225 RESID 39 (G): C 174.100 174.100 174.526 -0.426 RESID 39 (G): CA 44.800 44.800 45.998 -1.198 RESID 40 (G): N 107.700 107.700 106.038 1.662 RESID 40 (G): C 174.100 174.100 173.637 0.463 RESID 40 (G): CA 44.700 44.700 44.484 0.216 RESID 41 (S): N 115.700 115.700 117.366 -1.666 RESID 41 (S): HA 4.220 4.220 4.754 -0.534 RESID 41 (S): C 174.800 174.800 175.141 -0.341 RESID 41 (S): CA 58.400 58.400 57.160 1.240 RESID 41 (S): CB 63.100 63.100 65.277 -2.177 RESID 42 (A): N 124.700 124.700 126.806 -2.106 RESID 42 (A): HA 3.950 3.950 4.151 -0.201 RESID 42 (A): C 178.800 178.800 179.537 -0.737 RESID 42 (A): CA 54.700 54.700 55.340 -0.640 RESID 42 (A): CB 17.700 17.700 18.198 -0.498 RESID 43 (E): N 116.700 116.700 116.637 0.063 RESID 43 (E): HA 3.950 3.950 4.093 -0.143 RESID 43 (E): C 178.800 178.800 178.724 0.076 RESID 43 (E): CA 58.500 58.500 58.886 -0.386 RESID 43 (E): CB 28.600 28.600 28.910 -0.310 RESID 44 (Q): N 119.400 119.400 120.023 -0.623 RESID 44 (Q): HA 3.970 3.970 4.228 -0.258 RESID 44 (Q): C 178.200 178.200 178.043 0.157 RESID 44 (Q): CA 57.600 57.600 57.974 -0.374 RESID 44 (Q): CB 28.100 28.100 28.967 -0.867 RESID 45 (L): N 121.700 121.700 120.467 1.233 RESID 45 (L): HA 3.570 3.570 3.740 -0.170 RESID 45 (L): C 177.300 177.300 178.621 -1.321 RESID 45 (L): CA 56.500 56.500 58.127 -1.627 RESID 45 (L): CB 39.500 39.500 40.462 -0.962 RESID 46 (D): N 118.000 118.000 119.397 -1.397 RESID 46 (D): HA 4.030 4.030 4.314 -0.284 RESID 46 (D): C 176.800 176.800 178.006 -1.206 RESID 46 (D): CA 56.600 56.600 57.453 -0.853 RESID 46 (D): CB 41.600 41.600 40.726 0.874 RESID 47 (A): N 116.100 116.100 121.555 -5.455 RESID 47 (A): HA 3.890 3.890 4.129 -0.239 RESID 47 (A): C 180.300 180.300 179.652 0.648 RESID 47 (A): CA 54.000 54.000 54.616 -0.616 RESID 47 (A): CB 17.400 17.400 18.410 -1.010 RESID 48 (L): N 117.800 117.800 119.194 -1.394 RESID 48 (L): HA 3.840 3.840 4.047 -0.207 RESID 48 (L): C 180.100 180.100 179.397 0.703 RESID 48 (L): CA 57.400 57.400 57.790 -0.390 RESID 48 (L): CB 41.900 41.900 42.454 -0.554 RESID 49 (V): N 112.100 112.100 114.219 -2.119 RESID 49 (V): HA 3.880 3.880 3.952 -0.072 RESID 49 (V): C 176.000 176.000 177.317 -1.317 RESID 49 (V): CA 64.200 64.200 65.161 -0.961 RESID 49 (V): CB 31.000 31.000 30.662 0.338 RESID 50 (K): N 115.400 115.400 119.307 -3.907 RESID 50 (K): HA 4.160 4.160 4.468 -0.308 RESID 50 (K): C 177.900 177.900 177.827 0.073 RESID 50 (K): CA 56.200 56.200 55.598 0.602 RESID 50 (K): CB 32.400 32.400 31.463 0.937 RESID 51 (K): N 119.000 119.000 118.915 0.085 RESID 51 (K): HA 3.920 3.920 4.114 -0.194 RESID 51 (K): C 174.700 174.700 176.530 -1.830 RESID 51 (K): CA 58.000 58.000 58.734 -0.734 RESID 51 (K): CB 32.300 32.300 32.874 -0.574 RESID 52 (D): N 113.400 113.400 114.676 -1.276 RESID 52 (D): HA 4.990 4.990 4.852 0.138 RESID 52 (D): C 174.400 174.400 176.067 -1.667 RESID 52 (D): CA 51.800 51.800 53.112 -1.312 RESID 52 (D): CB 45.600 45.600 43.983 1.617 RESID 53 (K): N 119.500 119.500 119.097 0.403 RESID 53 (K): HA 4.010 4.010 4.363 -0.353 RESID 53 (K): C 176.100 176.100 175.466 0.634 RESID 53 (K): CA 59.800 59.800 57.964 1.836 RESID 53 (K): CB 32.600 32.600 32.949 -0.349 RESID 54 (V): N 117.700 117.700 119.379 -1.679 RESID 54 (V): HA 4.620 4.620 4.885 -0.265 RESID 54 (V): C 173.700 173.700 174.040 -0.340 RESID 54 (V): CA 60.900 60.900 60.274 0.626 RESID 54 (V): CB 32.300 32.300 32.780 -0.480 RESID 55 (V): N 127.100 127.100 127.955 -0.855 RESID 55 (V): HA 4.950 4.950 4.946 0.004 RESID 55 (V): C 174.400 174.400 174.895 -0.495 RESID 55 (V): CA 60.600 60.600 60.916 -0.316 RESID 55 (V): CB 35.200 35.200 33.948 1.252 RESID 56 (V): N 119.700 119.700 127.444 -7.744 RESID 56 (V): HA 5.440 5.440 5.098 0.342 RESID 56 (V): C 173.400 173.400 174.555 -1.155 RESID 56 (V): CA 58.000 58.000 60.971 -2.970 RESID 56 (V): CB 34.800 34.800 34.864 -0.063 RESID 57 (F): N 122.400 122.400 124.358 -1.958 RESID 57 (F): HA 5.210 5.210 5.249 -0.039 RESID 57 (F): C 174.800 174.800 174.118 0.682 RESID 57 (F): CA 56.400 56.400 57.427 -1.027 RESID 57 (F): CB 40.700 40.700 41.821 -1.121 RESID 58 (L): N 120.500 120.500 120.019 0.481 RESID 58 (L): HA 4.700 4.700 4.972 -0.272 RESID 58 (L): C 175.500 175.500 175.456 0.044 RESID 58 (L): CA 53.000 53.000 54.150 -1.150 RESID 58 (L): CB 45.100 45.100 45.392 -0.292 RESID 59 (K): N 117.800 117.800 120.962 -3.162 RESID 59 (K): HA 4.350 4.350 4.539 -0.189 RESID 59 (K): C 175.200 175.200 175.806 -0.606 RESID 59 (K): CA 56.100 56.100 55.956 0.143 RESID 59 (K): CB 31.300 31.300 30.687 0.613 RESID 60 (G): N 114.800 114.800 110.179 4.621 RESID 60 (G): C 170.300 170.300 172.517 -2.217 RESID 60 (G): CA 43.900 43.900 45.652 -1.752 RESID 61 (T): N 107.800 107.800 110.796 -2.996 RESID 61 (T): HA 4.740 4.740 4.993 -0.253 RESID 61 (T): C 173.100 173.100 173.561 -0.461 RESID 61 (T): CA 57.400 57.400 59.037 -1.637 RESID 61 (T): CB 68.800 68.800 70.313 -1.513 RESID 62 (P): HA 3.970 3.970 4.390 -0.420 RESID 62 (P): C 177.200 177.200 177.276 -0.076 RESID 62 (P): CA 64.900 64.900 64.733 0.167 RESID 62 (P): CB 31.100 31.100 32.368 -1.268 RESID 63 (E): N 111.900 111.900 115.319 -3.419 RESID 63 (E): HA 3.940 3.940 4.326 -0.386 RESID 63 (E): C 176.500 176.500 177.002 -0.502 RESID 63 (E): CA 58.100 58.100 56.353 1.746 RESID 63 (E): CB 29.200 29.200 29.736 -0.536 RESID 64 (Q): N 117.700 117.700 120.833 -3.133 RESID 64 (Q): HA 4.480 4.480 4.779 -0.299 RESID 64 (Q): C 171.500 171.500 173.926 -2.426 RESID 64 (Q): CA 52.400 52.400 52.458 -0.058 RESID 64 (Q): CB 29.100 29.100 29.702 -0.602 RESID 65 (P): HA 4.550 4.550 4.599 -0.049 RESID 65 (P): C 177.900 177.900 176.943 0.957 RESID 65 (P): CA 63.000 63.000 62.604 0.396 RESID 65 (P): CB 31.700 31.700 30.903 0.797 RESID 66 (Q): N 119.700 119.700 120.763 -1.063 RESID 66 (Q): HA 4.500 4.500 3.899 0.601 RESID 66 (Q): C 174.400 174.400 175.780 -1.380 RESID 66 (Q): CA 54.600 54.600 57.839 -3.239 RESID 66 (Q): CB 29.100 29.100 28.344 0.756 RESID 67 (C): N 116.700 116.700 115.073 1.627 RESID 67 (C): HA 4.700 4.700 4.482 0.218 RESID 67 (C): C 176.500 176.500 173.769 2.731 RESID 67 (C): CA 58.700 58.700 56.718 1.982 RESID 67 (C): CB 32.800 32.800 29.580 3.220 RESID 68 (G): C 176.500 176.500 173.097 3.403 RESID 68 (G): CA 45.900 45.900 45.303 0.597 RESID 69 (F): N 125.800 125.800 120.350 5.450 RESID 69 (F): HA 4.710 4.710 4.768 -0.058 RESID 69 (F): C 178.300 178.300 176.046 2.254 RESID 69 (F): CA 59.900 59.900 56.414 3.486 RESID 69 (F): CB 37.900 37.900 39.235 -1.335 RESID 70 (S): N 124.200 124.200 118.867 5.333 RESID 70 (S): HA 3.980 3.980 4.072 -0.092 RESID 70 (S): CA 63.800 63.800 62.212 1.589 RESID 70 (S): CB 62.000 62.000 62.995 -0.995 RESID 71 (N): N 118.500 118.500 118.517 -0.017 RESID 71 (N): HA 4.150 4.150 4.486 -0.336 RESID 71 (N): C 175.800 175.800 176.756 -0.956 RESID 71 (N): CA 56.400 56.400 56.097 0.303 RESID 71 (N): CB 38.800 38.800 37.453 1.347 RESID 72 (A): N 119.900 119.900 123.117 -3.217 RESID 72 (A): HA 3.980 3.980 4.090 -0.110 RESID 72 (A): C 179.700 179.700 179.965 -0.265 RESID 72 (A): CA 54.800 54.800 55.000 -0.200 RESID 72 (A): CB 17.700 17.700 18.271 -0.571 RESID 73 (V): N 115.700 115.700 115.319 0.381 RESID 73 (V): HA 3.340 3.340 3.755 -0.415 RESID 73 (V): C 176.300 176.300 177.738 -1.438 RESID 73 (V): CA 66.200 66.200 65.410 0.790 RESID 73 (V): CB 31.100 31.100 30.523 0.577 RESID 74 (V): N 118.100 118.100 121.403 -3.303 RESID 74 (V): HA 3.330 3.330 3.543 -0.213 RESID 74 (V): C 178.800 178.800 178.264 0.536 RESID 74 (V): CA 66.100 66.100 67.063 -0.963 RESID 74 (V): CB 31.100 31.100 31.217 -0.117 RESID 75 (Q): N 119.000 119.000 119.327 -0.327 RESID 75 (Q): HA 3.910 3.910 4.064 -0.154 RESID 75 (Q): C 178.500 178.500 178.919 -0.419 RESID 75 (Q): CA 57.900 57.900 58.282 -0.382 RESID 75 (Q): CB 27.100 27.100 28.076 -0.977 RESID 76 (I): N 120.600 120.600 121.250 -0.650 RESID 76 (I): HA 3.320 3.320 3.416 -0.096 RESID 76 (I): C 177.600 177.600 178.360 -0.760 RESID 76 (I): CA 64.700 64.700 65.485 -0.785 RESID 76 (I): CB 36.900 36.900 37.543 -0.643 RESID 77 (L): N 117.800 117.800 119.718 -1.918 RESID 77 (L): HA 3.730 3.730 3.966 -0.236 RESID 77 (L): C 178.400 178.400 179.116 -0.716 RESID 77 (L): CA 58.100 58.100 58.470 -0.370 RESID 77 (L): CB 39.400 39.400 41.578 -2.178 RESID 78 (R): N 118.800 118.800 119.576 -0.776 RESID 78 (R): HA 4.080 4.080 4.300 -0.220 RESID 78 (R): C 180.800 180.800 179.461 1.339 RESID 78 (R): CA 58.900 58.900 58.979 -0.079 RESID 78 (R): CB 29.300 29.300 29.840 -0.540 RESID 79 (L): N 123.200 123.200 121.840 1.360 RESID 79 (L): HA 3.890 3.890 4.061 -0.171 RESID 79 (L): C 178.200 178.200 178.613 -0.413 RESID 79 (L): CA 57.500 57.500 57.609 -0.109 RESID 79 (L): CB 41.500 41.500 41.848 -0.348 RESID 80 (H): N 112.200 112.200 115.112 -2.912 RESID 80 (H): HA 4.100 4.100 4.603 -0.503 RESID 80 (H): C 176.000 176.000 176.611 -0.611 RESID 80 (H): CA 58.000 58.000 57.654 0.346 RESID 80 (H): CB 31.700 31.700 29.804 1.896 RESID 81 (G): N 111.700 111.700 107.860 3.840 RESID 81 (G): C 174.000 174.000 174.100 -0.100 RESID 81 (G): CA 45.600 45.600 45.694 -0.094 RESID 82 (V): N 120.400 120.400 123.364 -2.964 RESID 82 (V): HA 3.810 3.810 4.194 -0.384 RESID 82 (V): C 174.800 174.800 175.224 -0.424 RESID 82 (V): CA 62.200 62.200 62.470 -0.270 RESID 82 (V): CB 29.700 29.700 31.922 -2.222 RESID 83 (R): N 126.600 126.600 124.697 1.903 RESID 83 (R): HA 4.360 4.360 4.389 -0.029 RESID 83 (R): C 176.000 176.000 175.503 0.497 RESID 83 (R): CA 55.600 55.600 55.624 -0.024 RESID 83 (R): CB 31.100 31.100 30.777 0.323 RESID 84 (D): N 118.400 118.400 119.766 -1.366 RESID 84 (D): HA 4.550 4.550 4.453 0.097 RESID 84 (D): C 174.200 174.200 175.315 -1.115 RESID 84 (D): CA 53.000 53.000 52.661 0.339 RESID 84 (D): CB 40.000 40.000 40.621 -0.621 RESID 85 (Y): N 116.200 116.200 115.782 0.418 RESID 85 (Y): HA 4.750 4.750 4.853 -0.103 RESID 85 (Y): C 173.100 173.100 175.649 -2.549 RESID 85 (Y): CA 55.000 55.000 56.193 -1.193 RESID 85 (Y): CB 39.200 39.200 38.715 0.485 RESID 86 (A): N 125.000 125.000 123.873 1.127 RESID 86 (A): HA 4.220 4.220 4.480 -0.260 RESID 86 (A): C 174.300 174.300 175.474 -1.174 RESID 86 (A): CA 50.800 50.800 51.014 -0.214 RESID 86 (A): CB 20.400 20.400 19.765 0.635 RESID 87 (A): N 124.400 124.400 128.867 -4.467 RESID 87 (A): HA 5.170 5.170 4.615 0.555 RESID 87 (A): C 175.400 175.400 175.966 -0.566 RESID 87 (A): CA 48.900 48.900 50.564 -1.664 RESID 87 (A): CB 21.400 21.400 19.096 2.304 RESID 88 (Y): N 121.100 121.100 124.222 -3.122 RESID 88 (Y): HA 4.490 4.490 4.155 0.335 RESID 88 (Y): C 174.100 174.100 174.830 -0.730 RESID 88 (Y): CA 56.900 56.900 57.968 -1.068 RESID 88 (Y): CB 40.200 40.200 38.371 1.829 RESID 89 (N): N 122.300 122.300 123.744 -1.444 RESID 89 (N): HA 5.190 5.190 5.139 0.051 RESID 89 (N): C 178.000 178.000 176.771 1.229 RESID 89 (N): CA 50.800 50.800 53.040 -2.240 RESID 89 (N): CB 38.000 38.000 38.871 -0.871 RESID 90 (V): N 117.900 117.900 122.640 -4.740 RESID 90 (V): HA 4.180 4.180 4.204 -0.024 RESID 90 (V): C 176.700 176.700 176.032 0.668 RESID 90 (V): CA 62.200 62.200 62.944 -0.744 RESID 90 (V): CB 30.500 30.500 31.292 -0.792 RESID 91 (L): N 118.900 118.900 120.030 -1.130 RESID 91 (L): HA 4.060 4.060 4.078 -0.018 RESID 91 (L): C 177.500 177.500 178.276 -0.776 RESID 91 (L): CA 56.000 56.000 56.754 -0.754 RESID 91 (L): CB 40.400 40.400 41.398 -0.998 RESID 92 (D): N 115.500 115.500 118.488 -2.988 RESID 92 (D): HA 4.670 4.670 4.498 0.172 RESID 92 (D): C 175.500 175.500 175.982 -0.482 RESID 92 (D): CA 54.100 54.100 56.088 -1.988 RESID 92 (D): CB 41.000 41.000 41.569 -0.569 RESID 93 (D): N 115.000 115.000 115.948 -0.948 RESID 93 (D): HA 5.030 5.030 5.068 -0.038 RESID 93 (D): C 172.800 172.800 174.522 -1.722 RESID 93 (D): CA 50.500 50.500 52.145 -1.645 RESID 93 (D): CB 41.900 41.900 43.715 -1.815 RESID 94 (P): HA 4.270 4.270 4.409 -0.139 RESID 94 (P): C 179.300 179.300 177.923 1.377 RESID 94 (P): CA 64.100 64.100 64.834 -0.734 RESID 94 (P): CB 31.800 31.800 32.421 -0.621 RESID 95 (E): N 118.600 118.600 119.257 -0.657 RESID 95 (E): HA 4.040 4.040 4.095 -0.055 RESID 95 (E): C 179.500 179.500 179.019 0.481 RESID 95 (E): CA 58.600 58.600 59.351 -0.751 RESID 95 (E): CB 28.600 28.600 28.395 0.205 RESID 96 (L): N 123.800 123.800 120.259 3.541 RESID 96 (L): HA 3.890 3.890 3.965 -0.075 RESID 96 (L): C 177.200 177.200 179.018 -1.818 RESID 96 (L): CA 57.100 57.100 57.787 -0.687 RESID 96 (L): CB 41.300 41.300 41.625 -0.325 RESID 97 (R): N 117.900 117.900 119.360 -1.460 RESID 97 (R): HA 3.540 3.540 3.885 -0.345 RESID 97 (R): C 176.400 176.400 178.359 -1.959 RESID 97 (R): CA 59.900 59.900 60.051 -0.151 RESID 97 (R): CB 30.400 30.400 30.010 0.390 RESID 98 (Q): N 114.400 114.400 118.117 -3.717 RESID 98 (Q): HA 3.820 3.820 4.118 -0.298 RESID 98 (Q): C 177.500 177.500 178.448 -0.948 RESID 98 (Q): CA 56.900 56.900 58.655 -1.755 RESID 98 (Q): CB 28.000 28.000 28.575 -0.575 RESID 99 (G): N 107.700 107.700 108.676 -0.976 RESID 99 (G): C 176.700 176.700 176.152 0.548 RESID 99 (G): CA 46.500 46.500 47.363 -0.863 RESID 100 (I): N 120.900 120.900 122.481 -1.581 RESID 100 (I): HA 3.980 3.980 3.868 0.112 RESID 100 (I): C 176.800 176.800 177.362 -0.562 RESID 100 (I): CA 60.500 60.500 61.194 -0.694 RESID 100 (I): CB 37.500 37.500 37.940 -0.440 RESID 101 (K): N 124.600 124.600 120.893 3.707 RESID 101 (K): HA 4.080 4.080 4.238 -0.158 RESID 101 (K): C 178.900 178.900 179.014 -0.114 RESID 101 (K): CA 58.700 58.700 59.863 -1.163 RESID 101 (K): CB 31.800 31.800 32.232 -0.432 RESID 102 (D): N 118.700 118.700 119.000 -0.300 RESID 102 (D): HA 4.250 4.250 4.499 -0.249 RESID 102 (D): C 177.700 177.700 178.995 -1.295 RESID 102 (D): CA 56.200 56.200 57.340 -1.140 RESID 102 (D): CB 39.700 39.700 41.073 -1.373 RESID 103 (Y): N 120.300 120.300 120.465 -0.165 RESID 103 (Y): HA 4.060 4.060 4.260 -0.200 RESID 103 (Y): C 176.600 176.600 177.398 -0.798 RESID 103 (Y): CA 60.500 60.500 60.789 -0.289 RESID 103 (Y): CB 39.900 39.900 38.813 1.087 RESID 104 (S): N 110.900 110.900 113.402 -2.502 RESID 104 (S): HA 3.900 3.900 4.293 -0.393 RESID 104 (S): C 174.600 174.600 174.945 -0.345 RESID 104 (S): CA 57.700 57.700 57.991 -0.291 RESID 104 (S): CB 63.900 63.900 63.379 0.521 RESID 105 (N): N 117.900 117.900 118.271 -0.371 RESID 105 (N): HA 4.200 4.200 4.587 -0.387 RESID 105 (N): C 173.200 173.200 174.427 -1.227 RESID 105 (N): CA 53.800 53.800 54.880 -1.080 RESID 105 (N): CB 37.200 37.200 38.019 -0.819 RESID 106 (W): N 120.600 120.600 118.159 2.441 RESID 106 (W): HA 5.080 5.080 5.068 0.012 RESID 106 (W): C 175.400 175.400 174.870 0.530 RESID 106 (W): CA 53.500 53.500 55.247 -1.747 RESID 106 (W): CB 31.000 31.000 31.625 -0.625 RESID 107 (P): HA 4.170 4.170 4.331 -0.161 RESID 107 (P): C 175.900 175.900 176.295 -0.395 RESID 107 (P): CA 63.700 63.700 65.372 -1.672 RESID 107 (P): CB 31.600 31.600 31.989 -0.389 RESID 108 (T): N 110.500 110.500 110.142 0.358 RESID 108 (T): HA 4.300 4.300 4.549 -0.249 RESID 108 (T): C 171.400 171.400 173.128 -1.728 RESID 108 (T): CA 60.400 60.400 61.516 -1.116 RESID 108 (T): CB 70.400 70.400 69.505 0.895 RESID 109 (I): N 123.100 123.100 123.384 -0.284 RESID 109 (I): HA 4.260 4.260 4.602 -0.342 RESID 109 (I): C 175.000 175.000 174.092 0.908 RESID 109 (I): CA 55.900 55.900 57.861 -1.961 RESID 109 (I): CB 40.100 40.100 41.026 -0.927 RESID 110 (P): HA 5.340 5.340 5.087 0.253 RESID 110 (P): C 175.600 175.600 175.303 0.297 RESID 110 (P): CA 61.500 61.500 61.978 -0.478 RESID 110 (P): CB 37.500 37.500 33.179 4.321 RESID 111 (Q): N 114.700 114.700 118.481 -3.781 RESID 111 (Q): HA 4.930 4.930 5.312 -0.382 RESID 111 (Q): C 174.100 174.100 174.483 -0.383 RESID 111 (Q): CA 55.400 55.400 54.612 0.788 RESID 111 (Q): CB 33.900 33.900 32.843 1.056 RESID 112 (V): N 121.000 121.000 119.485 1.515 RESID 112 (V): HA 4.780 4.780 5.256 -0.476 RESID 112 (V): C 172.300 172.300 173.470 -1.170 RESID 112 (V): CA 61.200 61.200 59.883 1.317 RESID 112 (V): CB 33.500 33.500 35.799 -2.299 RESID 113 (Y): N 128.400 128.400 125.492 2.908 RESID 113 (Y): HA 4.970 4.970 5.265 -0.295 RESID 113 (Y): C 173.800 173.800 174.537 -0.737 RESID 113 (Y): CA 56.700 56.700 56.406 0.294 RESID 113 (Y): CB 41.000 41.000 41.057 -0.057 RESID 114 (L): N 117.900 117.900 123.463 -5.563 RESID 114 (L): HA 5.330 5.330 5.142 0.188 RESID 114 (L): C 178.300 178.300 177.614 0.686 RESID 114 (L): CA 52.100 52.100 53.882 -1.782 RESID 114 (L): CB 43.300 43.300 44.023 -0.723 RESID 115 (N): N 125.000 125.000 122.102 2.898 RESID 115 (N): HA 4.500 4.500 4.425 0.075 RESID 115 (N): C 175.500 175.500 175.572 -0.072 RESID 115 (N): CA 52.700 52.700 54.278 -1.578 RESID 115 (N): CB 38.700 38.700 38.249 0.451 RESID 116 (G): N 105.000 105.000 102.815 2.185 RESID 116 (G): C 172.900 172.900 173.062 -0.162 RESID 116 (G): CA 45.100 45.100 45.757 -0.657 RESID 117 (E): N 118.900 118.900 119.400 -0.500 RESID 117 (E): HA 4.750 4.750 4.931 -0.181 RESID 117 (E): C 174.700 174.700 174.905 -0.205 RESID 117 (E): CA 54.000 54.000 54.032 -0.032 RESID 117 (E): CB 31.600 31.600 33.099 -1.499 RESID 118 (F): N 124.400 124.400 125.338 -0.938 RESID 118 (F): HA 3.190 3.190 4.452 -1.262 RESID 118 (F): C 175.500 175.500 174.870 0.630 RESID 118 (F): CA 57.500 57.500 58.252 -0.752 RESID 118 (F): CB 38.100 38.100 39.645 -1.545 RESID 119 (V): N 126.900 126.900 125.404 1.496 RESID 119 (V): HA 3.710 3.710 4.156 -0.446 RESID 119 (V): C 174.200 174.200 174.404 -0.204 RESID 119 (V): CA 61.900 61.900 62.245 -0.345 RESID 119 (V): CB 32.400 32.400 34.802 -2.402 RESID 120 (G): N 101.400 101.400 105.827 -4.427 RESID 120 (G): CA 44.100 44.100 44.972 -0.872 RESID 121 (G): N 106.300 106.300 106.022 0.278 RESID 121 (G): C 173.100 173.100 174.828 -1.728 RESID 121 (G): CA 43.200 43.200 43.787 -0.587 RESID 122 (C): N 119.400 119.400 118.645 0.755 RESID 122 (C): HA 3.660 3.660 4.089 -0.429 RESID 122 (C): C 174.800 174.800 175.974 -1.174 RESID 122 (C): CA 61.800 61.800 60.651 1.149 RESID 122 (C): CB 26.600 26.600 26.363 0.237 RESID 123 (D): N 117.700 117.700 120.597 -2.897 RESID 123 (D): HA 4.240 4.240 4.235 0.005 RESID 123 (D): C 179.100 179.100 177.840 1.260 RESID 123 (D): CA 57.700 57.700 56.976 0.724 RESID 123 (D): CB 39.200 39.200 40.825 -1.625 RESID 124 (I): N 120.700 120.700 119.690 1.010 RESID 124 (I): HA 3.720 3.720 3.711 0.009 RESID 124 (I): C 177.200 177.200 177.662 -0.462 RESID 124 (I): CA 63.100 63.100 63.822 -0.723 RESID 124 (I): CB 37.000 37.000 37.995 -0.995 RESID 125 (L): N 122.000 122.000 121.396 0.604 RESID 125 (L): HA 3.830 3.830 3.987 -0.157 RESID 125 (L): C 178.800 178.800 178.145 0.655 RESID 125 (L): CA 57.400 57.400 58.248 -0.848 RESID 125 (L): CB 40.800 40.800 41.737 -0.937 RESID 126 (L): N 118.200 118.200 116.013 2.187 RESID 126 (L): HA 3.960 3.960 4.139 -0.179 RESID 126 (L): C 179.100 179.100 178.083 1.017 RESID 126 (L): CA 57.800 57.800 56.759 1.041 RESID 126 (L): CB 40.800 40.800 40.866 -0.066 RESID 127 (Q): N 119.900 119.900 117.776 2.124 RESID 127 (Q): HA 3.970 3.970 4.233 -0.263 RESID 127 (Q): C 178.200 178.200 178.035 0.165 RESID 127 (Q): CA 59.000 59.000 57.842 1.158 RESID 127 (Q): CB 27.900 27.900 28.965 -1.065 RESID 128 (M): N 117.500 117.500 118.817 -1.317 RESID 128 (M): HA 4.360 4.360 4.556 -0.196 RESID 128 (M): C 179.600 179.600 179.087 0.513 RESID 128 (M): CA 57.800 57.800 58.767 -0.967 RESID 128 (M): CB 33.500 33.500 32.780 0.720 RESID 129 (H): N 122.300 122.300 119.584 2.716 RESID 129 (H): HA 4.350 4.350 4.328 0.022 RESID 129 (H): C 177.000 177.000 177.671 -0.671 RESID 129 (H): CA 59.200 59.200 60.007 -0.806 RESID 129 (H): CB 31.100 31.100 29.789 1.311 RESID 130 (Q): N 116.700 116.700 116.969 -0.269 RESID 130 (Q): HA 3.760 3.760 4.114 -0.354 RESID 130 (Q): C 177.600 177.600 177.580 0.020 RESID 130 (Q): CA 57.800 57.800 57.234 0.566 RESID 130 (Q): CB 28.300 28.300 29.321 -1.021 RESID 131 (N): N 114.200 114.200 117.411 -3.211 RESID 131 (N): HA 4.620 4.620 4.645 -0.025 RESID 131 (N): C 176.600 176.600 176.373 0.227 RESID 131 (N): CA 52.300 52.300 53.794 -1.494 RESID 131 (N): CB 38.000 38.000 40.258 -2.258 RESID 132 (G): N 106.600 106.600 109.158 -2.558 RESID 132 (G): C 175.300 175.300 175.288 0.012 RESID 132 (G): CA 45.200 45.200 45.069 0.131 RESID 133 (D): N 122.900 122.900 122.423 0.477 RESID 133 (D): HA 4.370 4.370 4.537 -0.167 RESID 133 (D): C 178.700 178.700 177.598 1.102 RESID 133 (D): CA 56.700 56.700 56.492 0.208 RESID 133 (D): CB 40.000 40.000 40.525 -0.525 RESID 134 (L): N 118.900 118.900 119.004 -0.104 RESID 134 (L): HA 3.780 3.780 4.078 -0.298 RESID 134 (L): C 177.300 177.300 177.830 -0.530 RESID 134 (L): CA 57.300 57.300 57.051 0.249 RESID 134 (L): CB 40.000 40.000 41.599 -1.599 RESID 135 (V): N 116.600 116.600 118.725 -2.125 RESID 135 (V): HA 3.400 3.400 3.712 -0.312 RESID 135 (V): C 178.300 178.300 178.235 0.065 RESID 135 (V): CA 66.800 66.800 65.680 1.120 RESID 135 (V): CB 31.200 31.200 30.850 0.350 RESID 136 (E): N 118.600 118.600 119.442 -0.842 RESID 136 (E): HA 4.020 4.020 4.072 -0.052 RESID 136 (E): C 178.800 178.800 179.010 -0.210 RESID 136 (E): CA 58.000 58.000 58.827 -0.827 RESID 136 (E): CB 28.500 28.500 28.818 -0.318 RESID 137 (E): N 119.500 119.500 120.695 -1.195 RESID 137 (E): HA 3.890 3.890 4.096 -0.206 RESID 137 (E): C 179.500 179.500 179.068 0.432 RESID 137 (E): CA 58.000 58.000 58.853 -0.853 RESID 137 (E): CB 28.600 28.600 29.340 -0.740 RESID 138 (L): N 117.400 117.400 119.022 -1.622 RESID 138 (L): HA 3.890 3.890 3.897 -0.007 RESID 138 (L): C 179.200 179.200 178.928 0.272 RESID 138 (L): CA 57.500 57.500 57.853 -0.353 RESID 138 (L): CB 39.300 39.300 41.789 -2.489 RESID 139 (K): N 121.100 121.100 117.798 3.302 RESID 139 (K): HA 3.850 3.850 4.104 -0.254 RESID 139 (K): C 180.900 180.900 179.349 1.551 RESID 139 (K): CA 59.600 59.600 59.044 0.556 RESID 139 (K): CB 31.800 31.800 32.033 -0.233 RESID 140 (K): N 119.800 119.800 119.970 -0.170 RESID 140 (K): HA 3.940 3.940 4.096 -0.156 RESID 140 (K): C 177.600 177.600 177.422 0.178 RESID 140 (K): CA 58.700 58.700 58.627 0.073 RESID 140 (K): CB 31.900 31.900 32.215 -0.315 RESID 141 (L): N 116.600 116.600 118.109 -1.509 RESID 141 (L): HA 4.320 4.320 4.463 -0.143 RESID 141 (L): C 176.400 176.400 177.580 -1.180 RESID 141 (L): CA 53.600 53.600 54.715 -1.115 RESID 141 (L): CB 42.000 42.000 41.625 0.375 RESID 142 (G): N 107.200 107.200 107.840 -0.640 RESID 142 (G): C 173.900 173.900 174.667 -0.767 RESID 142 (G): CA 45.000 45.000 45.673 -0.673 RESID 143 (I): N 121.600 121.600 120.749 0.851 RESID 143 (I): HA 4.020 4.020 4.067 -0.047 RESID 143 (I): C 173.900 173.900 175.703 -1.803 RESID 143 (I): CA 60.000 60.000 61.273 -1.273 RESID 143 (I): CB 38.700 38.700 38.814 -0.114 RESID 144 (H): N 128.000 128.000 126.367 1.633 RESID 144 (H): HA 4.340 4.340 4.653 -0.313 RESID 144 (H): C 173.800 173.800 174.834 -1.034 RESID 144 (H): CA 54.300 54.300 55.580 -1.280 RESID 144 (H): CB 28.600 28.600 30.439 -1.839 RESID 145 (S): N 121.400 121.400 123.409 -2.009 RESID 145 (S): HA 4.470 4.470 4.596 -0.126 RESID 145 (S): CA 57.800 57.800 58.294 -0.494 RESID 145 (S): CB 62.200 62.200 64.067 -1.867 RESID 146 (A): N 130.100 130.100 131.000 -0.900 RESID 146 (A): HA 4.180 4.180 4.432 -0.252 RESID 146 (A): C 178.100 178.100 177.999 0.101 RESID 146 (A): CA 52.900 52.900 53.877 -0.977 RESID 146 (A): CB 17.700 17.700 18.991 -1.290 RESID 147 (L): N 117.800 117.800 117.393 0.407 RESID 147 (L): HA 4.060 4.060 4.404 -0.344 RESID 147 (L): C 177.700 177.700 178.175 -0.475 RESID 147 (L): CA 55.100 55.100 54.523 0.577 RESID 147 (L): CB 40.400 40.400 41.639 -1.239 RESID 148 (L): N 120.100 120.100 121.667 -1.567 RESID 148 (L): HA 4.180 4.180 3.983 0.197 RESID 148 (L): C 176.500 176.500 177.681 -1.181 RESID 148 (L): CA 54.700 54.700 57.646 -2.946 RESID 148 (L): CB 42.000 42.000 42.055 -0.055 RESID 149 (D): N 121.900 121.900 117.110 4.790 RESID 149 (D): HA 4.600 4.600 4.734 -0.134 RESID 149 (D): C 174.800 174.800 176.142 -1.342 RESID 149 (D): CA 53.900 53.900 53.943 -0.043 RESID 149 (D): CB 40.600 40.600 41.107 -0.507 N HA C CA CB H RESID 3 (F): -0.773 -0.328 0.395 -0.538 0.646 ----- RESID 4 (T): 3.925 -0.437 -0.411 -0.250 -2.140 ----- RESID 36 (A): 1.294 -0.546 0.327 0.268 -2.762 ----- RESID 37 (G): -0.019 ----- -1.140 -1.092 ----- ----- RESID 38 (G): -2.359 ----- -0.747 0.695 ----- ----- RESID 39 (G): -2.225 ----- -0.426 -1.198 ----- ----- RESID 40 (G): 1.662 ----- 0.463 0.216 ----- ----- RESID 41 (S): -1.666 -0.534 -0.341 1.240 -2.177 ----- RESID 42 (A): -2.106 -0.201 -0.737 -0.640 -0.498 ----- RESID 43 (E): 0.063 -0.143 0.076 -0.386 -0.310 ----- RESID 44 (Q): -0.623 -0.258 0.157 -0.374 -0.867 ----- RESID 45 (L): 1.233 -0.170 -1.321 -1.627 -0.962 ----- RESID 46 (D): -1.397 -0.284 -1.206 -0.853 0.874 ----- RESID 47 (A): -5.455 -0.239 0.648 -0.616 -1.010 ----- RESID 48 (L): -1.394 -0.207 0.703 -0.390 -0.554 ----- RESID 49 (V): -2.119 -0.072 -1.317 -0.961 0.338 ----- RESID 50 (K): -3.907 -0.308 0.073 0.602 0.937 ----- RESID 51 (K): 0.085 -0.194 -1.830 -0.734 -0.574 ----- RESID 52 (D): -1.276 0.138 -1.667 -1.312 1.617 ----- RESID 53 (K): 0.403 -0.353 0.634 1.836 -0.349 ----- RESID 54 (V): -1.679 -0.265 -0.340 0.626 -0.480 ----- RESID 55 (V): -0.855 0.004 -0.495 -0.316 1.252 ----- RESID 56 (V): -7.744 0.342 -1.155 -2.970 -0.063 ----- RESID 57 (F): -1.958 -0.039 0.682 -1.027 -1.121 ----- RESID 58 (L): 0.481 -0.272 0.044 -1.150 -0.292 ----- RESID 59 (K): -3.162 -0.189 -0.606 0.143 0.613 ----- RESID 60 (G): 4.621 ----- -2.217 -1.752 ----- ----- RESID 61 (T): -2.996 -0.253 -0.461 -1.637 -1.513 ----- RESID 62 (P): ----- -0.420 -0.076 0.167 -1.268 ----- RESID 63 (E): -3.419 -0.386 -0.502 1.746 -0.536 ----- RESID 64 (Q): -3.133 -0.299 -2.426 -0.058 -0.602 ----- RESID 65 (P): ----- -0.049 0.957 0.396 0.797 ----- RESID 66 (Q): -1.063 0.601 -1.380 -3.239 0.756 ----- RESID 67 (C): 1.627 0.218 2.731 1.982 3.220 ----- RESID 68 (G): ----- ----- 3.403 0.597 ----- ----- RESID 69 (F): 5.450 -0.058 2.254 3.486 -1.335 ----- RESID 70 (S): 5.333 -0.092 ----- 1.589 -0.995 ----- RESID 71 (N): -0.017 -0.336 -0.956 0.303 1.347 ----- RESID 72 (A): -3.217 -0.110 -0.265 -0.200 -0.571 ----- RESID 73 (V): 0.381 -0.415 -1.438 0.790 0.577 ----- RESID 74 (V): -3.303 -0.213 0.536 -0.963 -0.117 ----- RESID 75 (Q): -0.327 -0.154 -0.419 -0.382 -0.977 ----- RESID 76 (I): -0.650 -0.096 -0.760 -0.785 -0.643 ----- RESID 77 (L): -1.918 -0.236 -0.716 -0.370 -2.178 ----- RESID 78 (R): -0.776 -0.220 1.339 -0.079 -0.540 ----- RESID 79 (L): 1.360 -0.171 -0.413 -0.109 -0.348 ----- RESID 80 (H): -2.912 -0.503 -0.611 0.346 1.896 ----- RESID 81 (G): 3.840 ----- -0.100 -0.094 ----- ----- RESID 82 (V): -2.964 -0.384 -0.424 -0.270 -2.222 ----- RESID 83 (R): 1.903 -0.029 0.497 -0.024 0.323 ----- RESID 84 (D): -1.366 0.097 -1.115 0.339 -0.621 ----- RESID 85 (Y): 0.418 -0.103 -2.549 -1.193 0.485 ----- RESID 86 (A): 1.127 -0.260 -1.174 -0.214 0.635 ----- RESID 87 (A): -4.467 0.555 -0.566 -1.664 2.304 ----- RESID 88 (Y): -3.122 0.335 -0.730 -1.068 1.829 ----- RESID 89 (N): -1.444 0.051 1.229 -2.240 -0.871 ----- RESID 90 (V): -4.740 -0.024 0.668 -0.744 -0.792 ----- RESID 91 (L): -1.130 -0.018 -0.776 -0.754 -0.998 ----- RESID 92 (D): -2.988 0.172 -0.482 -1.988 -0.569 ----- RESID 93 (D): -0.948 -0.038 -1.722 -1.645 -1.815 ----- RESID 94 (P): ----- -0.139 1.377 -0.734 -0.621 ----- RESID 95 (E): -0.657 -0.055 0.481 -0.751 0.205 ----- RESID 96 (L): 3.541 -0.075 -1.818 -0.687 -0.325 ----- RESID 97 (R): -1.460 -0.345 -1.959 -0.151 0.390 ----- RESID 98 (Q): -3.717 -0.298 -0.948 -1.755 -0.575 ----- RESID 99 (G): -0.976 ----- 0.548 -0.863 ----- ----- RESID 100 (I): -1.581 0.112 -0.562 -0.694 -0.440 ----- RESID 101 (K): 3.707 -0.158 -0.114 -1.163 -0.432 ----- RESID 102 (D): -0.300 -0.249 -1.295 -1.140 -1.373 ----- RESID 103 (Y): -0.165 -0.200 -0.798 -0.289 1.087 ----- RESID 104 (S): -2.502 -0.393 -0.345 -0.291 0.521 ----- RESID 105 (N): -0.371 -0.387 -1.227 -1.080 -0.819 ----- RESID 106 (W): 2.441 0.012 0.530 -1.747 -0.625 ----- RESID 107 (P): ----- -0.161 -0.395 -1.672 -0.389 ----- RESID 108 (T): 0.358 -0.249 -1.728 -1.116 0.895 ----- RESID 109 (I): -0.284 -0.342 0.908 -1.961 -0.927 ----- RESID 110 (P): ----- 0.253 0.297 -0.478 4.321 ----- RESID 111 (Q): -3.781 -0.382 -0.383 0.788 1.056 ----- RESID 112 (V): 1.515 -0.476 -1.170 1.317 -2.299 ----- RESID 113 (Y): 2.908 -0.295 -0.737 0.294 -0.057 ----- RESID 114 (L): -5.563 0.188 0.686 -1.782 -0.723 ----- RESID 115 (N): 2.898 0.075 -0.072 -1.578 0.451 ----- RESID 116 (G): 2.185 ----- -0.162 -0.657 ----- ----- RESID 117 (E): -0.500 -0.181 -0.205 -0.032 -1.499 ----- RESID 118 (F): -0.938 -1.262 0.630 -0.752 -1.545 ----- RESID 119 (V): 1.496 -0.446 -0.204 -0.345 -2.402 ----- RESID 120 (G): -4.427 ----- ----- -0.872 ----- ----- RESID 121 (G): 0.278 ----- -1.728 -0.587 ----- ----- RESID 122 (C): 0.755 -0.429 -1.174 1.149 0.237 ----- RESID 123 (D): -2.897 0.005 1.260 0.724 -1.625 ----- RESID 124 (I): 1.010 0.009 -0.462 -0.723 -0.995 ----- RESID 125 (L): 0.604 -0.157 0.655 -0.848 -0.937 ----- RESID 126 (L): 2.187 -0.179 1.017 1.041 -0.066 ----- RESID 127 (Q): 2.124 -0.263 0.165 1.158 -1.065 ----- RESID 128 (M): -1.317 -0.196 0.513 -0.967 0.720 ----- RESID 129 (H): 2.716 0.022 -0.671 -0.806 1.311 ----- RESID 130 (Q): -0.269 -0.354 0.020 0.566 -1.021 ----- RESID 131 (N): -3.211 -0.025 0.227 -1.494 -2.258 ----- RESID 132 (G): -2.558 ----- 0.012 0.131 ----- ----- RESID 133 (D): 0.477 -0.167 1.102 0.208 -0.525 ----- RESID 134 (L): -0.104 -0.298 -0.530 0.249 -1.599 ----- RESID 135 (V): -2.125 -0.312 0.065 1.120 0.350 ----- RESID 136 (E): -0.842 -0.052 -0.210 -0.827 -0.318 ----- RESID 137 (E): -1.195 -0.206 0.432 -0.853 -0.740 ----- RESID 138 (L): -1.622 -0.007 0.272 -0.353 -2.489 ----- RESID 139 (K): 3.302 -0.254 1.551 0.556 -0.233 ----- RESID 140 (K): -0.170 -0.156 0.178 0.073 -0.315 ----- RESID 141 (L): -1.509 -0.143 -1.180 -1.115 0.375 ----- RESID 142 (G): -0.640 ----- -0.767 -0.673 ----- ----- RESID 143 (I): 0.851 -0.047 -1.803 -1.273 -0.114 ----- RESID 144 (H): 1.633 -0.313 -1.034 -1.280 -1.839 ----- RESID 145 (S): -2.009 -0.126 ----- -0.494 -1.867 ----- RESID 146 (A): -0.900 -0.252 0.101 -0.977 -1.290 ----- RESID 147 (L): 0.407 -0.344 -0.475 0.577 -1.239 ----- RESID 148 (L): -1.567 0.197 -1.181 -2.946 -0.055 ----- RESID 149 (D): 4.790 -0.134 -1.342 -0.043 -0.507 ----- DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 110 Average Difference: 0.549 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 117 Average Difference: 0.165 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 114 Average Difference: 0.275 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 117 Average Difference: 0.422 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 104 Average Difference: 0.373 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.066 0.294 RESID 2 (S): C 173.800 173.800 173.044 0.756 RESID 2 (S): CA 58.000 58.000 58.631 -0.631 RESID 2 (S): CB 63.100 63.100 62.953 0.147 RESID 3 (F): N 122.000 122.000 119.626 2.374 RESID 3 (F): HA 4.610 4.610 4.798 -0.188 RESID 3 (F): C 175.300 175.300 175.258 0.042 RESID 3 (F): CA 57.300 57.300 56.913 0.387 RESID 3 (F): CB 39.300 39.300 40.323 -1.023 RESID 4 (T): N 116.900 116.900 115.041 1.859 RESID 4 (T): HA 4.180 4.180 4.638 -0.458 RESID 4 (T): C 173.800 173.800 174.785 -0.985 RESID 4 (T): CA 61.000 61.000 61.178 -0.178 RESID 4 (T): CB 69.300 69.300 70.947 -1.647 RESID 36 (A): N 123.600 123.600 123.535 0.065 RESID 36 (A): HA 4.230 4.230 4.474 -0.244 RESID 36 (A): C 178.100 178.100 177.483 0.617 RESID 36 (A): CA 52.000 52.000 51.989 0.011 RESID 36 (A): CB 18.700 18.700 19.928 -1.228 RESID 37 (G): N 108.200 108.200 107.053 1.147 RESID 37 (G): C 174.500 174.500 174.153 0.347 RESID 37 (G): CA 44.800 44.800 45.215 -0.416 RESID 38 (G): N 108.200 108.200 107.609 0.591 RESID 38 (G): C 174.500 174.500 173.598 0.902 RESID 38 (G): CA 44.700 44.700 45.322 -0.622 RESID 39 (G): N 108.600 108.600 107.995 0.605 RESID 39 (G): C 174.100 174.100 175.365 -1.265 RESID 39 (G): CA 44.800 44.800 45.045 -0.245 RESID 40 (G): N 107.700 107.700 107.955 -0.255 RESID 40 (G): C 174.100 174.100 174.105 -0.005 RESID 40 (G): CA 44.700 44.700 44.485 0.215 RESID 41 (S): N 115.700 115.700 114.069 1.631 RESID 41 (S): HA 4.220 4.220 4.097 0.123 RESID 41 (S): C 174.800 174.800 175.687 -0.887 RESID 41 (S): CA 58.400 58.400 58.186 0.214 RESID 41 (S): CB 63.100 63.100 63.719 -0.619 RESID 42 (A): N 124.700 124.700 123.553 1.147 RESID 42 (A): HA 3.950 3.950 4.174 -0.224 RESID 42 (A): C 178.800 178.800 178.834 -0.034 RESID 42 (A): CA 54.700 54.700 55.059 -0.359 RESID 42 (A): CB 17.700 17.700 18.870 -1.170 RESID 43 (E): N 116.700 116.700 117.164 -0.464 RESID 43 (E): HA 3.950 3.950 3.991 -0.041 RESID 43 (E): C 178.800 178.800 178.807 -0.007 RESID 43 (E): CA 58.500 58.500 58.528 -0.028 RESID 43 (E): CB 28.600 28.600 28.968 -0.368 RESID 44 (Q): N 119.400 119.400 120.326 -0.926 RESID 44 (Q): HA 3.970 3.970 4.117 -0.147 RESID 44 (Q): C 178.200 178.200 178.043 0.157 RESID 44 (Q): CA 57.600 57.600 58.295 -0.695 RESID 44 (Q): CB 28.100 28.100 28.526 -0.426 RESID 45 (L): N 121.700 121.700 120.480 1.220 RESID 45 (L): HA 3.570 3.570 3.765 -0.195 RESID 45 (L): C 177.300 177.300 178.902 -1.602 RESID 45 (L): CA 56.500 56.500 57.831 -1.331 RESID 45 (L): CB 39.500 39.500 40.622 -1.122 RESID 46 (D): N 118.000 118.000 119.292 -1.292 RESID 46 (D): HA 4.030 4.030 4.302 -0.272 RESID 46 (D): C 176.800 176.800 177.882 -1.082 RESID 46 (D): CA 56.600 56.600 57.510 -0.910 RESID 46 (D): CB 41.600 41.600 40.825 0.775 RESID 47 (A): N 116.100 116.100 120.533 -4.433 RESID 47 (A): HA 3.890 3.890 4.068 -0.178 RESID 47 (A): C 180.300 180.300 179.477 0.823 RESID 47 (A): CA 54.000 54.000 54.709 -0.709 RESID 47 (A): CB 17.400 17.400 18.713 -1.313 RESID 48 (L): N 117.800 117.800 119.562 -1.762 RESID 48 (L): HA 3.840 3.840 4.073 -0.233 RESID 48 (L): C 180.100 180.100 179.169 0.931 RESID 48 (L): CA 57.400 57.400 57.018 0.382 RESID 48 (L): CB 41.900 41.900 42.411 -0.511 RESID 49 (V): N 112.100 112.100 113.702 -1.602 RESID 49 (V): HA 3.880 3.880 3.852 0.028 RESID 49 (V): C 176.000 176.000 176.732 -0.732 RESID 49 (V): CA 64.200 64.200 64.912 -0.712 RESID 49 (V): CB 31.000 31.000 31.270 -0.270 RESID 50 (K): N 115.400 115.400 117.583 -2.183 RESID 50 (K): HA 4.160 4.160 4.523 -0.363 RESID 50 (K): C 177.900 177.900 177.169 0.731 RESID 50 (K): CA 56.200 56.200 54.815 1.385 RESID 50 (K): CB 32.400 32.400 31.575 0.825 RESID 51 (K): N 119.000 119.000 119.399 -0.399 RESID 51 (K): HA 3.920 3.920 4.157 -0.237 RESID 51 (K): C 174.700 174.700 176.474 -1.774 RESID 51 (K): CA 58.000 58.000 58.289 -0.290 RESID 51 (K): CB 32.300 32.300 32.804 -0.504 RESID 52 (D): N 113.400 113.400 115.872 -2.472 RESID 52 (D): HA 4.990 4.990 4.853 0.137 RESID 52 (D): C 174.400 174.400 175.397 -0.997 RESID 52 (D): CA 51.800 51.800 52.466 -0.666 RESID 52 (D): CB 45.600 45.600 43.684 1.916 RESID 53 (K): N 119.500 119.500 118.626 0.874 RESID 53 (K): HA 4.010 4.010 4.317 -0.307 RESID 53 (K): C 176.100 176.100 175.499 0.601 RESID 53 (K): CA 59.800 59.800 57.647 2.154 RESID 53 (K): CB 32.600 32.600 33.073 -0.473 RESID 54 (V): N 117.700 117.700 119.743 -2.043 RESID 54 (V): HA 4.620 4.620 4.961 -0.341 RESID 54 (V): C 173.700 173.700 174.034 -0.334 RESID 54 (V): CA 60.900 60.900 60.168 0.732 RESID 54 (V): CB 32.300 32.300 33.003 -0.703 RESID 55 (V): N 127.100 127.100 127.893 -0.793 RESID 55 (V): HA 4.950 4.950 4.916 0.034 RESID 55 (V): C 174.400 174.400 174.858 -0.458 RESID 55 (V): CA 60.600 60.600 60.634 -0.034 RESID 55 (V): CB 35.200 35.200 33.754 1.446 RESID 56 (V): N 119.700 119.700 127.123 -7.423 RESID 56 (V): HA 5.440 5.440 5.037 0.403 RESID 56 (V): C 173.400 173.400 174.466 -1.066 RESID 56 (V): CA 58.000 58.000 60.802 -2.802 RESID 56 (V): CB 34.800 34.800 34.740 0.059 RESID 57 (F): N 122.400 122.400 124.317 -1.917 RESID 57 (F): HA 5.210 5.210 5.148 0.062 RESID 57 (F): C 174.800 174.800 174.067 0.733 RESID 57 (F): CA 56.400 56.400 57.401 -1.001 RESID 57 (F): CB 40.700 40.700 41.055 -0.355 RESID 58 (L): N 120.500 120.500 119.652 0.848 RESID 58 (L): HA 4.700 4.700 4.991 -0.291 RESID 58 (L): C 175.500 175.500 175.448 0.052 RESID 58 (L): CA 53.000 53.000 53.894 -0.894 RESID 58 (L): CB 45.100 45.100 45.609 -0.509 RESID 59 (K): N 117.800 117.800 118.896 -1.096 RESID 59 (K): HA 4.350 4.350 4.391 -0.041 RESID 59 (K): C 175.200 175.200 176.229 -1.029 RESID 59 (K): CA 56.100 56.100 55.990 0.110 RESID 59 (K): CB 31.300 31.300 30.496 0.804 RESID 60 (G): N 114.800 114.800 109.139 5.661 RESID 60 (G): C 170.300 170.300 172.693 -2.393 RESID 60 (G): CA 43.900 43.900 45.208 -1.308 RESID 61 (T): N 107.800 107.800 109.874 -2.074 RESID 61 (T): HA 4.740 4.740 5.028 -0.288 RESID 61 (T): C 173.100 173.100 173.472 -0.372 RESID 61 (T): CA 57.400 57.400 58.762 -1.362 RESID 61 (T): CB 68.800 68.800 70.341 -1.541 RESID 62 (P): HA 3.970 3.970 4.412 -0.442 RESID 62 (P): C 177.200 177.200 178.096 -0.896 RESID 62 (P): CA 64.900 64.900 65.129 -0.229 RESID 62 (P): CB 31.100 31.100 32.432 -1.332 RESID 63 (E): N 111.900 111.900 117.205 -5.305 RESID 63 (E): HA 3.940 3.940 4.240 -0.300 RESID 63 (E): C 176.500 176.500 177.337 -0.837 RESID 63 (E): CA 58.100 58.100 57.424 0.676 RESID 63 (E): CB 29.200 29.200 29.370 -0.170 RESID 64 (Q): N 117.700 117.700 119.176 -1.476 RESID 64 (Q): HA 4.480 4.480 4.842 -0.362 RESID 64 (Q): C 171.500 171.500 173.421 -1.921 RESID 64 (Q): CA 52.400 52.400 52.509 -0.109 RESID 64 (Q): CB 29.100 29.100 29.963 -0.863 RESID 65 (P): HA 4.550 4.550 4.497 0.053 RESID 65 (P): C 177.900 177.900 176.858 1.042 RESID 65 (P): CA 63.000 63.000 63.223 -0.223 RESID 65 (P): CB 31.700 31.700 32.367 -0.667 RESID 66 (Q): N 119.700 119.700 121.549 -1.849 RESID 66 (Q): HA 4.500 4.500 4.175 0.325 RESID 66 (Q): C 174.400 174.400 175.279 -0.879 RESID 66 (Q): CA 54.600 54.600 57.161 -2.561 RESID 66 (Q): CB 29.100 29.100 28.905 0.195 RESID 67 (C): N 116.700 116.700 117.326 -0.626 RESID 67 (C): HA 4.700 4.700 4.604 0.096 RESID 67 (C): C 176.500 176.500 174.556 1.944 RESID 67 (C): CA 58.700 58.700 58.084 0.617 RESID 67 (C): CB 32.800 32.800 28.318 4.482 RESID 68 (G): C 176.500 176.500 174.883 1.617 RESID 68 (G): CA 45.900 45.900 45.057 0.843 RESID 69 (F): N 125.800 125.800 116.231 9.569 RESID 69 (F): HA 4.710 4.710 3.953 0.757 RESID 69 (F): C 178.300 178.300 177.512 0.788 RESID 69 (F): CA 59.900 59.900 60.964 -1.064 RESID 69 (F): CB 37.900 37.900 37.755 0.145 RESID 70 (S): N 124.200 124.200 115.569 8.631 RESID 70 (S): HA 3.980 3.980 4.015 -0.035 RESID 70 (S): CA 63.800 63.800 62.431 1.369 RESID 70 (S): CB 62.000 62.000 62.888 -0.888 RESID 71 (N): N 118.500 118.500 119.511 -1.011 RESID 71 (N): HA 4.150 4.150 4.461 -0.311 RESID 71 (N): C 175.800 175.800 177.164 -1.364 RESID 71 (N): CA 56.400 56.400 55.807 0.593 RESID 71 (N): CB 38.800 38.800 37.223 1.577 RESID 72 (A): N 119.900 119.900 124.662 -4.762 RESID 72 (A): HA 3.980 3.980 4.038 -0.058 RESID 72 (A): C 179.700 179.700 179.796 -0.096 RESID 72 (A): CA 54.800 54.800 54.989 -0.189 RESID 72 (A): CB 17.700 17.700 17.937 -0.237 RESID 73 (V): N 115.700 115.700 114.694 1.006 RESID 73 (V): HA 3.340 3.340 3.710 -0.370 RESID 73 (V): C 176.300 176.300 177.345 -1.045 RESID 73 (V): CA 66.200 66.200 65.773 0.427 RESID 73 (V): CB 31.100 31.100 30.707 0.393 RESID 74 (V): N 118.100 118.100 121.061 -2.961 RESID 74 (V): HA 3.330 3.330 3.619 -0.289 RESID 74 (V): C 178.800 178.800 178.446 0.354 RESID 74 (V): CA 66.100 66.100 65.834 0.266 RESID 74 (V): CB 31.100 31.100 30.821 0.279 RESID 75 (Q): N 119.000 119.000 119.876 -0.876 RESID 75 (Q): HA 3.910 3.910 4.024 -0.114 RESID 75 (Q): C 178.500 178.500 178.886 -0.386 RESID 75 (Q): CA 57.900 57.900 58.498 -0.598 RESID 75 (Q): CB 27.100 27.100 27.874 -0.774 RESID 76 (I): N 120.600 120.600 120.240 0.360 RESID 76 (I): HA 3.320 3.320 3.476 -0.156 RESID 76 (I): C 177.600 177.600 178.178 -0.578 RESID 76 (I): CA 64.700 64.700 64.946 -0.246 RESID 76 (I): CB 36.900 36.900 37.635 -0.735 RESID 77 (L): N 117.800 117.800 120.089 -2.289 RESID 77 (L): HA 3.730 3.730 3.959 -0.229 RESID 77 (L): C 178.400 178.400 179.132 -0.732 RESID 77 (L): CA 58.100 58.100 58.591 -0.491 RESID 77 (L): CB 39.400 39.400 41.542 -2.142 RESID 78 (R): N 118.800 118.800 119.726 -0.926 RESID 78 (R): HA 4.080 4.080 4.310 -0.230 RESID 78 (R): C 180.800 180.800 179.462 1.338 RESID 78 (R): CA 58.900 58.900 58.851 0.049 RESID 78 (R): CB 29.300 29.300 29.819 -0.519 RESID 79 (L): N 123.200 123.200 121.475 1.725 RESID 79 (L): HA 3.890 3.890 4.090 -0.200 RESID 79 (L): C 178.200 178.200 178.608 -0.408 RESID 79 (L): CA 57.500 57.500 57.492 0.008 RESID 79 (L): CB 41.500 41.500 41.895 -0.395 RESID 80 (H): N 112.200 112.200 115.279 -3.079 RESID 80 (H): HA 4.100 4.100 4.592 -0.492 RESID 80 (H): C 176.000 176.000 176.539 -0.539 RESID 80 (H): CA 58.000 58.000 57.742 0.258 RESID 80 (H): CB 31.700 31.700 29.892 1.808 RESID 81 (G): N 111.700 111.700 107.772 3.928 RESID 81 (G): C 174.000 174.000 174.142 -0.142 RESID 81 (G): CA 45.600 45.600 45.499 0.101 RESID 82 (V): N 120.400 120.400 122.664 -2.264 RESID 82 (V): HA 3.810 3.810 4.285 -0.475 RESID 82 (V): C 174.800 174.800 175.375 -0.575 RESID 82 (V): CA 62.200 62.200 61.730 0.470 RESID 82 (V): CB 29.700 29.700 31.879 -2.179 RESID 83 (R): N 126.600 126.600 124.420 2.180 RESID 83 (R): HA 4.360 4.360 4.122 0.238 RESID 83 (R): C 176.000 176.000 175.499 0.501 RESID 83 (R): CA 55.600 55.600 56.053 -0.453 RESID 83 (R): CB 31.100 31.100 31.017 0.083 RESID 84 (D): N 118.400 118.400 119.227 -0.827 RESID 84 (D): HA 4.550 4.550 4.438 0.112 RESID 84 (D): C 174.200 174.200 175.419 -1.219 RESID 84 (D): CA 53.000 53.000 53.718 -0.718 RESID 84 (D): CB 40.000 40.000 40.212 -0.212 RESID 85 (Y): N 116.200 116.200 114.869 1.331 RESID 85 (Y): HA 4.750 4.750 4.995 -0.245 RESID 85 (Y): C 173.100 173.100 175.794 -2.694 RESID 85 (Y): CA 55.000 55.000 55.806 -0.806 RESID 85 (Y): CB 39.200 39.200 38.885 0.315 RESID 86 (A): N 125.000 125.000 124.197 0.803 RESID 86 (A): HA 4.220 4.220 4.584 -0.364 RESID 86 (A): C 174.300 174.300 175.565 -1.265 RESID 86 (A): CA 50.800 50.800 50.901 -0.101 RESID 86 (A): CB 20.400 20.400 19.801 0.599 RESID 87 (A): N 124.400 124.400 129.199 -4.799 RESID 87 (A): HA 5.170 5.170 4.567 0.603 RESID 87 (A): C 175.400 175.400 176.053 -0.653 RESID 87 (A): CA 48.900 48.900 50.883 -1.983 RESID 87 (A): CB 21.400 21.400 19.010 2.390 RESID 88 (Y): N 121.100 121.100 124.750 -3.650 RESID 88 (Y): HA 4.490 4.490 4.345 0.145 RESID 88 (Y): C 174.100 174.100 175.097 -0.997 RESID 88 (Y): CA 56.900 56.900 57.836 -0.936 RESID 88 (Y): CB 40.200 40.200 39.400 0.800 RESID 89 (N): N 122.300 122.300 124.461 -2.161 RESID 89 (N): HA 5.190 5.190 5.158 0.032 RESID 89 (N): C 178.000 178.000 176.555 1.445 RESID 89 (N): CA 50.800 50.800 52.788 -1.988 RESID 89 (N): CB 38.000 38.000 38.928 -0.928 RESID 90 (V): N 117.900 117.900 122.131 -4.231 RESID 90 (V): HA 4.180 4.180 4.093 0.087 RESID 90 (V): C 176.700 176.700 176.012 0.688 RESID 90 (V): CA 62.200 62.200 63.740 -1.540 RESID 90 (V): CB 30.500 30.500 31.279 -0.779 RESID 91 (L): N 118.900 118.900 119.864 -0.964 RESID 91 (L): HA 4.060 4.060 4.063 -0.003 RESID 91 (L): C 177.500 177.500 178.309 -0.809 RESID 91 (L): CA 56.000 56.000 56.908 -0.908 RESID 91 (L): CB 40.400 40.400 41.349 -0.949 RESID 92 (D): N 115.500 115.500 118.672 -3.172 RESID 92 (D): HA 4.670 4.670 4.670 0.000 RESID 92 (D): C 175.500 175.500 176.064 -0.564 RESID 92 (D): CA 54.100 54.100 55.785 -1.685 RESID 92 (D): CB 41.000 41.000 42.076 -1.076 RESID 93 (D): N 115.000 115.000 118.717 -3.717 RESID 93 (D): HA 5.030 5.030 5.078 -0.048 RESID 93 (D): C 172.800 172.800 175.070 -2.270 RESID 93 (D): CA 50.500 50.500 51.540 -1.040 RESID 93 (D): CB 41.900 41.900 42.779 -0.879 RESID 94 (P): HA 4.270 4.270 4.271 -0.001 RESID 94 (P): C 179.300 179.300 178.430 0.870 RESID 94 (P): CA 64.100 64.100 65.009 -0.909 RESID 94 (P): CB 31.800 31.800 32.434 -0.634 RESID 95 (E): N 118.600 118.600 118.333 0.267 RESID 95 (E): HA 4.040 4.040 4.124 -0.084 RESID 95 (E): C 179.500 179.500 178.926 0.574 RESID 95 (E): CA 58.600 58.600 59.320 -0.720 RESID 95 (E): CB 28.600 28.600 28.925 -0.326 RESID 96 (L): N 123.800 123.800 120.277 3.523 RESID 96 (L): HA 3.890 3.890 4.047 -0.157 RESID 96 (L): C 177.200 177.200 178.802 -1.602 RESID 96 (L): CA 57.100 57.100 57.446 -0.346 RESID 96 (L): CB 41.300 41.300 41.816 -0.517 RESID 97 (R): N 117.900 117.900 119.389 -1.489 RESID 97 (R): HA 3.540 3.540 3.910 -0.370 RESID 97 (R): C 176.400 176.400 178.319 -1.919 RESID 97 (R): CA 59.900 59.900 59.974 -0.074 RESID 97 (R): CB 30.400 30.400 30.006 0.394 RESID 98 (Q): N 114.400 114.400 118.414 -4.014 RESID 98 (Q): HA 3.820 3.820 4.071 -0.251 RESID 98 (Q): C 177.500 177.500 178.403 -0.903 RESID 98 (Q): CA 56.900 56.900 58.980 -2.080 RESID 98 (Q): CB 28.000 28.000 28.546 -0.546 RESID 99 (G): N 107.700 107.700 107.351 0.349 RESID 99 (G): C 176.700 176.700 176.182 0.518 RESID 99 (G): CA 46.500 46.500 47.029 -0.529 RESID 100 (I): N 120.900 120.900 122.402 -1.502 RESID 100 (I): HA 3.980 3.980 3.863 0.117 RESID 100 (I): C 176.800 176.800 177.311 -0.511 RESID 100 (I): CA 60.500 60.500 60.934 -0.434 RESID 100 (I): CB 37.500 37.500 37.956 -0.456 RESID 101 (K): N 124.600 124.600 121.536 3.064 RESID 101 (K): HA 4.080 4.080 4.259 -0.179 RESID 101 (K): C 178.900 178.900 178.976 -0.076 RESID 101 (K): CA 58.700 58.700 59.946 -1.246 RESID 101 (K): CB 31.800 31.800 32.093 -0.293 RESID 102 (D): N 118.700 118.700 119.714 -1.014 RESID 102 (D): HA 4.250 4.250 4.469 -0.219 RESID 102 (D): C 177.700 177.700 178.864 -1.164 RESID 102 (D): CA 56.200 56.200 57.151 -0.951 RESID 102 (D): CB 39.700 39.700 40.837 -1.137 RESID 103 (Y): N 120.300 120.300 120.269 0.031 RESID 103 (Y): HA 4.060 4.060 4.263 -0.203 RESID 103 (Y): C 176.600 176.600 177.512 -0.912 RESID 103 (Y): CA 60.500 60.500 60.981 -0.481 RESID 103 (Y): CB 39.900 39.900 38.750 1.150 RESID 104 (S): N 110.900 110.900 114.070 -3.170 RESID 104 (S): HA 3.900 3.900 4.885 -0.985 RESID 104 (S): C 174.600 174.600 174.530 0.070 RESID 104 (S): CA 57.700 57.700 60.005 -2.305 RESID 104 (S): CB 63.900 63.900 64.017 -0.117 RESID 105 (N): N 117.900 117.900 116.835 1.065 RESID 105 (N): HA 4.200 4.200 4.494 -0.294 RESID 105 (N): C 173.200 173.200 174.013 -0.813 RESID 105 (N): CA 53.800 53.800 54.802 -1.002 RESID 105 (N): CB 37.200 37.200 38.000 -0.800 RESID 106 (W): N 120.600 120.600 118.332 2.268 RESID 106 (W): HA 5.080 5.080 5.057 0.023 RESID 106 (W): C 175.400 175.400 174.543 0.857 RESID 106 (W): CA 53.500 53.500 55.296 -1.796 RESID 106 (W): CB 31.000 31.000 31.326 -0.326 RESID 107 (P): HA 4.170 4.170 4.267 -0.097 RESID 107 (P): C 175.900 175.900 176.394 -0.494 RESID 107 (P): CA 63.700 63.700 65.147 -1.448 RESID 107 (P): CB 31.600 31.600 32.056 -0.456 RESID 108 (T): N 110.500 110.500 112.573 -2.073 RESID 108 (T): HA 4.300 4.300 4.459 -0.159 RESID 108 (T): C 171.400 171.400 173.066 -1.666 RESID 108 (T): CA 60.400 60.400 62.234 -1.834 RESID 108 (T): CB 70.400 70.400 69.805 0.595 RESID 109 (I): N 123.100 123.100 125.109 -2.009 RESID 109 (I): HA 4.260 4.260 4.471 -0.211 RESID 109 (I): C 175.000 175.000 173.555 1.445 RESID 109 (I): CA 55.900 55.900 57.429 -1.529 RESID 109 (I): CB 40.100 40.100 41.370 -1.270 RESID 110 (P): HA 5.340 5.340 4.964 0.376 RESID 110 (P): C 175.600 175.600 175.403 0.197 RESID 110 (P): CA 61.500 61.500 62.278 -0.778 RESID 110 (P): CB 37.500 37.500 33.816 3.684 RESID 111 (Q): N 114.700 114.700 117.929 -3.229 RESID 111 (Q): HA 4.930 4.930 5.111 -0.181 RESID 111 (Q): C 174.100 174.100 173.407 0.693 RESID 111 (Q): CA 55.400 55.400 54.035 1.365 RESID 111 (Q): CB 33.900 33.900 32.063 1.837 RESID 112 (V): N 121.000 121.000 119.508 1.492 RESID 112 (V): HA 4.780 4.780 5.164 -0.384 RESID 112 (V): C 172.300 172.300 173.385 -1.085 RESID 112 (V): CA 61.200 61.200 59.594 1.606 RESID 112 (V): CB 33.500 33.500 35.456 -1.956 RESID 113 (Y): N 128.400 128.400 125.155 3.245 RESID 113 (Y): HA 4.970 4.970 5.177 -0.207 RESID 113 (Y): C 173.800 173.800 174.532 -0.732 RESID 113 (Y): CA 56.700 56.700 56.312 0.388 RESID 113 (Y): CB 41.000 41.000 40.885 0.115 RESID 114 (L): N 117.900 117.900 123.767 -5.867 RESID 114 (L): HA 5.330 5.330 5.136 0.194 RESID 114 (L): C 178.300 178.300 177.465 0.835 RESID 114 (L): CA 52.100 52.100 53.856 -1.756 RESID 114 (L): CB 43.300 43.300 43.815 -0.515 RESID 115 (N): N 125.000 125.000 122.918 2.082 RESID 115 (N): HA 4.500 4.500 4.241 0.259 RESID 115 (N): C 175.500 175.500 175.189 0.311 RESID 115 (N): CA 52.700 52.700 54.044 -1.344 RESID 115 (N): CB 38.700 38.700 37.822 0.878 RESID 116 (G): N 105.000 105.000 102.244 2.756 RESID 116 (G): C 172.900 172.900 173.110 -0.210 RESID 116 (G): CA 45.100 45.100 45.661 -0.561 RESID 117 (E): N 118.900 118.900 119.362 -0.462 RESID 117 (E): HA 4.750 4.750 4.897 -0.147 RESID 117 (E): C 174.700 174.700 174.731 -0.031 RESID 117 (E): CA 54.000 54.000 54.052 -0.052 RESID 117 (E): CB 31.600 31.600 33.035 -1.435 RESID 118 (F): N 124.400 124.400 124.906 -0.506 RESID 118 (F): HA 3.190 3.190 4.487 -1.297 RESID 118 (F): C 175.500 175.500 175.041 0.459 RESID 118 (F): CA 57.500 57.500 57.479 0.021 RESID 118 (F): CB 38.100 38.100 39.399 -1.299 RESID 119 (V): N 126.900 126.900 126.821 0.079 RESID 119 (V): HA 3.710 3.710 4.243 -0.533 RESID 119 (V): C 174.200 174.200 174.529 -0.329 RESID 119 (V): CA 61.900 61.900 62.076 -0.176 RESID 119 (V): CB 32.400 32.400 34.691 -2.292 RESID 120 (G): N 101.400 101.400 105.964 -4.564 RESID 120 (G): CA 44.100 44.100 45.010 -0.910 RESID 121 (G): N 106.300 106.300 106.321 -0.021 RESID 121 (G): C 173.100 173.100 175.027 -1.927 RESID 121 (G): CA 43.200 43.200 43.779 -0.579 RESID 122 (C): N 119.400 119.400 119.361 0.039 RESID 122 (C): HA 3.660 3.660 4.111 -0.451 RESID 122 (C): C 174.800 174.800 176.177 -1.377 RESID 122 (C): CA 61.800 61.800 61.880 -0.081 RESID 122 (C): CB 26.600 26.600 26.846 -0.246 RESID 123 (D): N 117.700 117.700 119.611 -1.911 RESID 123 (D): HA 4.240 4.240 4.444 -0.204 RESID 123 (D): C 179.100 179.100 177.842 1.258 RESID 123 (D): CA 57.700 57.700 56.815 0.885 RESID 123 (D): CB 39.200 39.200 41.025 -1.825 RESID 124 (I): N 120.700 120.700 120.277 0.423 RESID 124 (I): HA 3.720 3.720 3.797 -0.077 RESID 124 (I): C 177.200 177.200 177.964 -0.764 RESID 124 (I): CA 63.100 63.100 62.834 0.266 RESID 124 (I): CB 37.000 37.000 37.348 -0.348 RESID 125 (L): N 122.000 122.000 121.685 0.315 RESID 125 (L): HA 3.830 3.830 3.998 -0.168 RESID 125 (L): C 178.800 178.800 178.391 0.409 RESID 125 (L): CA 57.400 57.400 58.540 -1.140 RESID 125 (L): CB 40.800 40.800 41.656 -0.856 RESID 126 (L): N 118.200 118.200 115.890 2.310 RESID 126 (L): HA 3.960 3.960 4.129 -0.169 RESID 126 (L): C 179.100 179.100 178.143 0.957 RESID 126 (L): CA 57.800 57.800 56.741 1.059 RESID 126 (L): CB 40.800 40.800 40.856 -0.056 RESID 127 (Q): N 119.900 119.900 117.747 2.153 RESID 127 (Q): HA 3.970 3.970 4.247 -0.277 RESID 127 (Q): C 178.200 178.200 178.092 0.108 RESID 127 (Q): CA 59.000 59.000 57.916 1.084 RESID 127 (Q): CB 27.900 27.900 29.027 -1.127 RESID 128 (M): N 117.500 117.500 118.789 -1.289 RESID 128 (M): HA 4.360 4.360 4.140 0.220 RESID 128 (M): C 179.600 179.600 178.740 0.860 RESID 128 (M): CA 57.800 57.800 59.005 -1.205 RESID 128 (M): CB 33.500 33.500 32.518 0.982 RESID 129 (H): N 122.300 122.300 119.883 2.417 RESID 129 (H): HA 4.350 4.350 4.354 -0.004 RESID 129 (H): C 177.000 177.000 177.593 -0.593 RESID 129 (H): CA 59.200 59.200 60.027 -0.827 RESID 129 (H): CB 31.100 31.100 29.782 1.318 RESID 130 (Q): N 116.700 116.700 117.091 -0.391 RESID 130 (Q): HA 3.760 3.760 4.063 -0.303 RESID 130 (Q): C 177.600 177.600 177.753 -0.153 RESID 130 (Q): CA 57.800 57.800 57.264 0.536 RESID 130 (Q): CB 28.300 28.300 29.162 -0.862 RESID 131 (N): N 114.200 114.200 117.863 -3.663 RESID 131 (N): HA 4.620 4.620 4.617 0.003 RESID 131 (N): C 176.600 176.600 176.276 0.324 RESID 131 (N): CA 52.300 52.300 53.714 -1.414 RESID 131 (N): CB 38.000 38.000 39.300 -1.300 RESID 132 (G): N 106.600 106.600 106.200 0.400 RESID 132 (G): C 175.300 175.300 174.539 0.761 RESID 132 (G): CA 45.200 45.200 45.073 0.127 RESID 133 (D): N 122.900 122.900 121.069 1.831 RESID 133 (D): HA 4.370 4.370 4.649 -0.279 RESID 133 (D): C 178.700 178.700 177.754 0.946 RESID 133 (D): CA 56.700 56.700 55.709 0.992 RESID 133 (D): CB 40.000 40.000 41.023 -1.023 RESID 134 (L): N 118.900 118.900 118.874 0.026 RESID 134 (L): HA 3.780 3.780 4.104 -0.324 RESID 134 (L): C 177.300 177.300 177.852 -0.552 RESID 134 (L): CA 57.300 57.300 56.972 0.328 RESID 134 (L): CB 40.000 40.000 41.732 -1.732 RESID 135 (V): N 116.600 116.600 118.958 -2.358 RESID 135 (V): HA 3.400 3.400 3.657 -0.257 RESID 135 (V): C 178.300 178.300 177.635 0.665 RESID 135 (V): CA 66.800 66.800 66.970 -0.170 RESID 135 (V): CB 31.200 31.200 31.421 -0.221 RESID 136 (E): N 118.600 118.600 119.495 -0.895 RESID 136 (E): HA 4.020 4.020 3.996 0.024 RESID 136 (E): C 178.800 178.800 179.240 -0.440 RESID 136 (E): CA 58.000 58.000 59.646 -1.646 RESID 136 (E): CB 28.500 28.500 28.870 -0.370 RESID 137 (E): N 119.500 119.500 119.526 -0.026 RESID 137 (E): HA 3.890 3.890 4.146 -0.256 RESID 137 (E): C 179.500 179.500 179.324 0.176 RESID 137 (E): CA 58.000 58.000 58.531 -0.531 RESID 137 (E): CB 28.600 28.600 29.341 -0.741 RESID 138 (L): N 117.400 117.400 120.451 -3.051 RESID 138 (L): HA 3.890 3.890 3.970 -0.080 RESID 138 (L): C 179.200 179.200 179.022 0.178 RESID 138 (L): CA 57.500 57.500 57.861 -0.361 RESID 138 (L): CB 39.300 39.300 41.762 -2.462 RESID 139 (K): N 121.100 121.100 119.377 1.723 RESID 139 (K): HA 3.850 3.850 4.080 -0.230 RESID 139 (K): C 180.900 180.900 179.833 1.067 RESID 139 (K): CA 59.600 59.600 59.493 0.107 RESID 139 (K): CB 31.800 31.800 32.178 -0.378 RESID 140 (K): N 119.800 119.800 120.321 -0.521 RESID 140 (K): HA 3.940 3.940 4.136 -0.196 RESID 140 (K): C 177.600 177.600 178.095 -0.495 RESID 140 (K): CA 58.700 58.700 58.958 -0.258 RESID 140 (K): CB 31.900 31.900 32.275 -0.375 RESID 141 (L): N 116.600 116.600 116.499 0.101 RESID 141 (L): HA 4.320 4.320 4.499 -0.179 RESID 141 (L): C 176.400 176.400 177.298 -0.898 RESID 141 (L): CA 53.600 53.600 54.730 -1.130 RESID 141 (L): CB 42.000 42.000 42.566 -0.566 RESID 142 (G): N 107.200 107.200 108.017 -0.817 RESID 142 (G): C 173.900 173.900 174.680 -0.780 RESID 142 (G): CA 45.000 45.000 45.501 -0.501 RESID 143 (I): N 121.600 121.600 120.979 0.621 RESID 143 (I): HA 4.020 4.020 4.124 -0.104 RESID 143 (I): C 173.900 173.900 175.544 -1.644 RESID 143 (I): CA 60.000 60.000 60.938 -0.938 RESID 143 (I): CB 38.700 38.700 38.779 -0.079 RESID 144 (H): N 128.000 128.000 127.453 0.547 RESID 144 (H): HA 4.340 4.340 4.572 -0.232 RESID 144 (H): C 173.800 173.800 174.407 -0.607 RESID 144 (H): CA 54.300 54.300 55.903 -1.603 RESID 144 (H): CB 28.600 28.600 29.680 -1.080 RESID 145 (S): N 121.400 121.400 122.549 -1.149 RESID 145 (S): HA 4.470 4.470 4.553 -0.083 RESID 145 (S): CA 57.800 57.800 58.627 -0.827 RESID 145 (S): CB 62.200 62.200 64.498 -2.298 RESID 146 (A): N 130.100 130.100 129.623 0.477 RESID 146 (A): HA 4.180 4.180 4.404 -0.224 RESID 146 (A): C 178.100 178.100 178.136 -0.036 RESID 146 (A): CA 52.900 52.900 53.548 -0.648 RESID 146 (A): CB 17.700 17.700 19.141 -1.441 RESID 147 (L): N 117.800 117.800 117.441 0.359 RESID 147 (L): HA 4.060 4.060 4.355 -0.295 RESID 147 (L): C 177.700 177.700 178.154 -0.454 RESID 147 (L): CA 55.100 55.100 54.852 0.248 RESID 147 (L): CB 40.400 40.400 41.670 -1.270 RESID 148 (L): N 120.100 120.100 120.530 -0.430 RESID 148 (L): HA 4.180 4.180 3.963 0.217 RESID 148 (L): C 176.500 176.500 177.419 -0.919 RESID 148 (L): CA 54.700 54.700 57.071 -2.371 RESID 148 (L): CB 42.000 42.000 41.744 0.256 RESID 149 (D): N 121.900 121.900 116.587 5.313 RESID 149 (D): HA 4.600 4.600 4.820 -0.220 RESID 149 (D): C 174.800 174.800 175.609 -0.809 RESID 149 (D): CA 53.900 53.900 53.887 0.013 RESID 149 (D): CB 40.600 40.600 41.715 -1.115 N HA C CA CB H RESID 3 (F): 2.374 -0.188 0.042 0.387 -1.023 ----- RESID 4 (T): 1.859 -0.458 -0.985 -0.178 -1.647 ----- RESID 36 (A): 0.065 -0.244 0.617 0.011 -1.228 ----- RESID 37 (G): 1.147 ----- 0.347 -0.416 ----- ----- RESID 38 (G): 0.591 ----- 0.902 -0.622 ----- ----- RESID 39 (G): 0.605 ----- -1.265 -0.245 ----- ----- RESID 40 (G): -0.255 ----- -0.005 0.215 ----- ----- RESID 41 (S): 1.631 0.123 -0.887 0.214 -0.619 ----- RESID 42 (A): 1.147 -0.224 -0.034 -0.359 -1.170 ----- RESID 43 (E): -0.464 -0.041 -0.007 -0.028 -0.368 ----- RESID 44 (Q): -0.926 -0.147 0.157 -0.695 -0.426 ----- RESID 45 (L): 1.220 -0.195 -1.602 -1.331 -1.122 ----- RESID 46 (D): -1.292 -0.272 -1.082 -0.910 0.775 ----- RESID 47 (A): -4.433 -0.178 0.823 -0.709 -1.313 ----- RESID 48 (L): -1.762 -0.233 0.931 0.382 -0.511 ----- RESID 49 (V): -1.602 0.028 -0.732 -0.712 -0.270 ----- RESID 50 (K): -2.183 -0.363 0.731 1.385 0.825 ----- RESID 51 (K): -0.399 -0.237 -1.774 -0.290 -0.504 ----- RESID 52 (D): -2.472 0.137 -0.997 -0.666 1.916 ----- RESID 53 (K): 0.874 -0.307 0.601 2.154 -0.473 ----- RESID 54 (V): -2.043 -0.341 -0.334 0.732 -0.703 ----- RESID 55 (V): -0.793 0.034 -0.458 -0.034 1.446 ----- RESID 56 (V): -7.423 0.403 -1.066 -2.802 0.059 ----- RESID 57 (F): -1.917 0.062 0.733 -1.001 -0.355 ----- RESID 58 (L): 0.848 -0.291 0.052 -0.894 -0.509 ----- RESID 59 (K): -1.096 -0.041 -1.029 0.110 0.804 ----- RESID 60 (G): 5.661 ----- -2.393 -1.308 ----- ----- RESID 61 (T): -2.074 -0.288 -0.372 -1.362 -1.541 ----- RESID 62 (P): ----- -0.442 -0.896 -0.229 -1.332 ----- RESID 63 (E): -5.305 -0.300 -0.837 0.676 -0.170 ----- RESID 64 (Q): -1.476 -0.362 -1.921 -0.109 -0.863 ----- RESID 65 (P): ----- 0.053 1.042 -0.223 -0.667 ----- RESID 66 (Q): -1.849 0.325 -0.879 -2.561 0.195 ----- RESID 67 (C): -0.626 0.096 1.944 0.617 4.482 ----- RESID 68 (G): ----- ----- 1.617 0.843 ----- ----- RESID 69 (F): 9.569 0.757 0.788 -1.064 0.145 ----- RESID 70 (S): 8.631 -0.035 ----- 1.369 -0.888 ----- RESID 71 (N): -1.011 -0.311 -1.364 0.593 1.577 ----- RESID 72 (A): -4.762 -0.058 -0.096 -0.189 -0.237 ----- RESID 73 (V): 1.006 -0.370 -1.045 0.427 0.393 ----- RESID 74 (V): -2.961 -0.289 0.354 0.266 0.279 ----- RESID 75 (Q): -0.876 -0.114 -0.386 -0.598 -0.774 ----- RESID 76 (I): 0.360 -0.156 -0.578 -0.246 -0.735 ----- RESID 77 (L): -2.289 -0.229 -0.732 -0.491 -2.142 ----- RESID 78 (R): -0.926 -0.230 1.338 0.049 -0.519 ----- RESID 79 (L): 1.725 -0.200 -0.408 0.008 -0.395 ----- RESID 80 (H): -3.079 -0.492 -0.539 0.258 1.808 ----- RESID 81 (G): 3.928 ----- -0.142 0.101 ----- ----- RESID 82 (V): -2.264 -0.475 -0.575 0.470 -2.179 ----- RESID 83 (R): 2.180 0.238 0.501 -0.453 0.083 ----- RESID 84 (D): -0.827 0.112 -1.219 -0.718 -0.212 ----- RESID 85 (Y): 1.331 -0.245 -2.694 -0.806 0.315 ----- RESID 86 (A): 0.803 -0.364 -1.265 -0.101 0.599 ----- RESID 87 (A): -4.799 0.603 -0.653 -1.983 2.390 ----- RESID 88 (Y): -3.650 0.145 -0.997 -0.936 0.800 ----- RESID 89 (N): -2.161 0.032 1.445 -1.988 -0.928 ----- RESID 90 (V): -4.231 0.087 0.688 -1.540 -0.779 ----- RESID 91 (L): -0.964 -0.003 -0.809 -0.908 -0.949 ----- RESID 92 (D): -3.172 0.000 -0.564 -1.685 -1.076 ----- RESID 93 (D): -3.717 -0.048 -2.270 -1.040 -0.879 ----- RESID 94 (P): ----- -0.001 0.870 -0.909 -0.634 ----- RESID 95 (E): 0.267 -0.084 0.574 -0.720 -0.326 ----- RESID 96 (L): 3.523 -0.157 -1.602 -0.346 -0.517 ----- RESID 97 (R): -1.489 -0.370 -1.919 -0.074 0.394 ----- RESID 98 (Q): -4.014 -0.251 -0.903 -2.080 -0.546 ----- RESID 99 (G): 0.349 ----- 0.518 -0.529 ----- ----- RESID 100 (I): -1.502 0.117 -0.511 -0.434 -0.456 ----- RESID 101 (K): 3.064 -0.179 -0.076 -1.246 -0.293 ----- RESID 102 (D): -1.014 -0.219 -1.164 -0.951 -1.137 ----- RESID 103 (Y): 0.031 -0.203 -0.912 -0.481 1.150 ----- RESID 104 (S): -3.170 -0.985 0.070 -2.305 -0.117 ----- RESID 105 (N): 1.065 -0.294 -0.813 -1.002 -0.800 ----- RESID 106 (W): 2.268 0.023 0.857 -1.796 -0.326 ----- RESID 107 (P): ----- -0.097 -0.494 -1.448 -0.456 ----- RESID 108 (T): -2.073 -0.159 -1.666 -1.834 0.595 ----- RESID 109 (I): -2.009 -0.211 1.445 -1.529 -1.270 ----- RESID 110 (P): ----- 0.376 0.197 -0.778 3.684 ----- RESID 111 (Q): -3.229 -0.181 0.693 1.365 1.837 ----- RESID 112 (V): 1.492 -0.384 -1.085 1.606 -1.956 ----- RESID 113 (Y): 3.245 -0.207 -0.732 0.388 0.115 ----- RESID 114 (L): -5.867 0.194 0.835 -1.756 -0.515 ----- RESID 115 (N): 2.082 0.259 0.311 -1.344 0.878 ----- RESID 116 (G): 2.756 ----- -0.210 -0.561 ----- ----- RESID 117 (E): -0.462 -0.147 -0.031 -0.052 -1.435 ----- RESID 118 (F): -0.506 -1.297 0.459 0.021 -1.299 ----- RESID 119 (V): 0.079 -0.533 -0.329 -0.176 -2.292 ----- RESID 120 (G): -4.564 ----- ----- -0.910 ----- ----- RESID 121 (G): -0.021 ----- -1.927 -0.579 ----- ----- RESID 122 (C): 0.039 -0.451 -1.377 -0.081 -0.246 ----- RESID 123 (D): -1.911 -0.204 1.258 0.885 -1.825 ----- RESID 124 (I): 0.423 -0.077 -0.764 0.266 -0.348 ----- RESID 125 (L): 0.315 -0.168 0.409 -1.140 -0.856 ----- RESID 126 (L): 2.310 -0.169 0.957 1.059 -0.056 ----- RESID 127 (Q): 2.153 -0.277 0.108 1.084 -1.127 ----- RESID 128 (M): -1.289 0.220 0.860 -1.205 0.982 ----- RESID 129 (H): 2.417 -0.004 -0.593 -0.827 1.318 ----- RESID 130 (Q): -0.391 -0.303 -0.153 0.536 -0.862 ----- RESID 131 (N): -3.663 0.003 0.324 -1.414 -1.300 ----- RESID 132 (G): 0.400 ----- 0.761 0.127 ----- ----- RESID 133 (D): 1.831 -0.279 0.946 0.992 -1.023 ----- RESID 134 (L): 0.026 -0.324 -0.552 0.328 -1.732 ----- RESID 135 (V): -2.358 -0.257 0.665 -0.170 -0.221 ----- RESID 136 (E): -0.895 0.024 -0.440 -1.646 -0.370 ----- RESID 137 (E): -0.026 -0.256 0.176 -0.531 -0.741 ----- RESID 138 (L): -3.051 -0.080 0.178 -0.361 -2.462 ----- RESID 139 (K): 1.723 -0.230 1.067 0.107 -0.378 ----- RESID 140 (K): -0.521 -0.196 -0.495 -0.258 -0.375 ----- RESID 141 (L): 0.101 -0.179 -0.898 -1.130 -0.566 ----- RESID 142 (G): -0.817 ----- -0.780 -0.501 ----- ----- RESID 143 (I): 0.621 -0.104 -1.644 -0.938 -0.079 ----- RESID 144 (H): 0.547 -0.232 -0.607 -1.603 -1.080 ----- RESID 145 (S): -1.149 -0.083 ----- -0.827 -2.298 ----- RESID 146 (A): 0.477 -0.224 -0.036 -0.648 -1.441 ----- RESID 147 (L): 0.359 -0.295 -0.454 0.248 -1.270 ----- RESID 148 (L): -0.430 0.217 -0.919 -2.371 0.256 ----- RESID 149 (D): 5.313 -0.220 -0.809 0.013 -1.115 ----- DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 110 Average Difference: 0.379 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 117 Average Difference: 0.142 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 114 Average Difference: 0.262 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 117 Average Difference: 0.447 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 104 Average Difference: 0.340 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.904 -0.544 RESID 2 (S): C 173.800 173.800 172.944 0.856 RESID 2 (S): CA 58.000 58.000 58.114 -0.113 RESID 2 (S): CB 63.100 63.100 65.406 -2.306 RESID 3 (F): N 122.000 122.000 122.021 -0.021 RESID 3 (F): HA 4.610 4.610 4.863 -0.253 RESID 3 (F): C 175.300 175.300 174.574 0.726 RESID 3 (F): CA 57.300 57.300 58.499 -1.199 RESID 3 (F): CB 39.300 39.300 40.386 -1.086 RESID 4 (T): N 116.900 116.900 119.307 -2.407 RESID 4 (T): HA 4.180 4.180 4.173 0.007 RESID 4 (T): C 173.800 173.800 173.549 0.251 RESID 4 (T): CA 61.000 61.000 60.187 0.813 RESID 4 (T): CB 69.300 69.300 70.649 -1.349 RESID 36 (A): N 123.600 123.600 124.720 -1.120 RESID 36 (A): HA 4.230 4.230 4.102 0.128 RESID 36 (A): C 178.100 178.100 176.770 1.330 RESID 36 (A): CA 52.000 52.000 52.792 -0.792 RESID 36 (A): CB 18.700 18.700 18.925 -0.225 RESID 37 (G): N 108.200 108.200 107.443 0.757 RESID 37 (G): C 174.500 174.500 173.066 1.434 RESID 37 (G): CA 44.800 44.800 44.900 -0.100 RESID 38 (G): N 108.200 108.200 107.411 0.789 RESID 38 (G): C 174.500 174.500 174.011 0.489 RESID 38 (G): CA 44.700 44.700 45.234 -0.534 RESID 39 (G): N 108.600 108.600 107.831 0.769 RESID 39 (G): C 174.100 174.100 175.509 -1.409 RESID 39 (G): CA 44.800 44.800 45.756 -0.956 RESID 40 (G): N 107.700 107.700 112.700 -5.000 RESID 40 (G): C 174.100 174.100 174.913 -0.813 RESID 40 (G): CA 44.700 44.700 45.352 -0.652 RESID 41 (S): N 115.700 115.700 115.854 -0.154 RESID 41 (S): HA 4.220 4.220 4.516 -0.296 RESID 41 (S): C 174.800 174.800 174.819 -0.019 RESID 41 (S): CA 58.400 58.400 57.389 1.011 RESID 41 (S): CB 63.100 63.100 64.968 -1.868 RESID 42 (A): N 124.700 124.700 126.571 -1.871 RESID 42 (A): HA 3.950 3.950 4.195 -0.245 RESID 42 (A): C 178.800 178.800 179.376 -0.576 RESID 42 (A): CA 54.700 54.700 55.423 -0.723 RESID 42 (A): CB 17.700 17.700 18.285 -0.585 RESID 43 (E): N 116.700 116.700 116.888 -0.188 RESID 43 (E): HA 3.950 3.950 4.098 -0.148 RESID 43 (E): C 178.800 178.800 178.465 0.335 RESID 43 (E): CA 58.500 58.500 58.925 -0.425 RESID 43 (E): CB 28.600 28.600 28.890 -0.290 RESID 44 (Q): N 119.400 119.400 119.747 -0.347 RESID 44 (Q): HA 3.970 3.970 4.219 -0.249 RESID 44 (Q): C 178.200 178.200 177.986 0.214 RESID 44 (Q): CA 57.600 57.600 58.002 -0.402 RESID 44 (Q): CB 28.100 28.100 29.032 -0.932 RESID 45 (L): N 121.700 121.700 121.044 0.656 RESID 45 (L): HA 3.570 3.570 3.787 -0.217 RESID 45 (L): C 177.300 177.300 178.852 -1.552 RESID 45 (L): CA 56.500 56.500 58.117 -1.617 RESID 45 (L): CB 39.500 39.500 40.766 -1.266 RESID 46 (D): N 118.000 118.000 118.983 -0.983 RESID 46 (D): HA 4.030 4.030 4.387 -0.357 RESID 46 (D): C 176.800 176.800 177.817 -1.017 RESID 46 (D): CA 56.600 56.600 57.398 -0.798 RESID 46 (D): CB 41.600 41.600 40.870 0.730 RESID 47 (A): N 116.100 116.100 121.447 -5.347 RESID 47 (A): HA 3.890 3.890 4.248 -0.358 RESID 47 (A): C 180.300 180.300 179.408 0.892 RESID 47 (A): CA 54.000 54.000 54.511 -0.511 RESID 47 (A): CB 17.400 17.400 18.536 -1.136 RESID 48 (L): N 117.800 117.800 118.835 -1.035 RESID 48 (L): HA 3.840 3.840 4.058 -0.218 RESID 48 (L): C 180.100 180.100 179.169 0.931 RESID 48 (L): CA 57.400 57.400 57.456 -0.056 RESID 48 (L): CB 41.900 41.900 42.505 -0.605 RESID 49 (V): N 112.100 112.100 114.757 -2.657 RESID 49 (V): HA 3.880 3.880 3.859 0.021 RESID 49 (V): C 176.000 176.000 177.195 -1.195 RESID 49 (V): CA 64.200 64.200 65.407 -1.208 RESID 49 (V): CB 31.000 31.000 30.542 0.458 RESID 50 (K): N 115.400 115.400 117.357 -1.957 RESID 50 (K): HA 4.160 4.160 4.344 -0.184 RESID 50 (K): C 177.900 177.900 176.919 0.981 RESID 50 (K): CA 56.200 56.200 55.887 0.313 RESID 50 (K): CB 32.400 32.400 31.349 1.051 RESID 51 (K): N 119.000 119.000 118.812 0.188 RESID 51 (K): HA 3.920 3.920 4.217 -0.297 RESID 51 (K): C 174.700 174.700 176.786 -2.086 RESID 51 (K): CA 58.000 58.000 57.702 0.298 RESID 51 (K): CB 32.300 32.300 32.701 -0.401 RESID 52 (D): N 113.400 113.400 116.508 -3.108 RESID 52 (D): HA 4.990 4.990 4.693 0.297 RESID 52 (D): C 174.400 174.400 175.911 -1.511 RESID 52 (D): CA 51.800 51.800 52.671 -0.871 RESID 52 (D): CB 45.600 45.600 43.943 1.657 RESID 53 (K): N 119.500 119.500 119.046 0.454 RESID 53 (K): HA 4.010 4.010 4.298 -0.288 RESID 53 (K): C 176.100 176.100 175.501 0.599 RESID 53 (K): CA 59.800 59.800 57.850 1.950 RESID 53 (K): CB 32.600 32.600 32.924 -0.324 RESID 54 (V): N 117.700 117.700 119.450 -1.750 RESID 54 (V): HA 4.620 4.620 4.859 -0.239 RESID 54 (V): C 173.700 173.700 173.964 -0.264 RESID 54 (V): CA 60.900 60.900 60.433 0.467 RESID 54 (V): CB 32.300 32.300 32.259 0.041 RESID 55 (V): N 127.100 127.100 128.294 -1.194 RESID 55 (V): HA 4.950 4.950 4.776 0.174 RESID 55 (V): C 174.400 174.400 174.852 -0.452 RESID 55 (V): CA 60.600 60.600 60.997 -0.397 RESID 55 (V): CB 35.200 35.200 33.182 2.018 RESID 56 (V): N 119.700 119.700 127.551 -7.851 RESID 56 (V): HA 5.440 5.440 4.927 0.513 RESID 56 (V): C 173.400 173.400 174.721 -1.321 RESID 56 (V): CA 58.000 58.000 61.140 -3.140 RESID 56 (V): CB 34.800 34.800 34.623 0.177 RESID 57 (F): N 122.400 122.400 123.619 -1.219 RESID 57 (F): HA 5.210 5.210 5.158 0.052 RESID 57 (F): C 174.800 174.800 173.978 0.822 RESID 57 (F): CA 56.400 56.400 57.486 -1.086 RESID 57 (F): CB 40.700 40.700 41.555 -0.855 RESID 58 (L): N 120.500 120.500 120.434 0.066 RESID 58 (L): HA 4.700 4.700 5.024 -0.324 RESID 58 (L): C 175.500 175.500 175.806 -0.306 RESID 58 (L): CA 53.000 53.000 53.641 -0.641 RESID 58 (L): CB 45.100 45.100 45.217 -0.117 RESID 59 (K): N 117.800 117.800 120.059 -2.259 RESID 59 (K): HA 4.350 4.350 4.460 -0.110 RESID 59 (K): C 175.200 175.200 175.997 -0.797 RESID 59 (K): CA 56.100 56.100 55.976 0.124 RESID 59 (K): CB 31.300 31.300 30.200 1.100 RESID 60 (G): N 114.800 114.800 109.729 5.071 RESID 60 (G): C 170.300 170.300 172.457 -2.157 RESID 60 (G): CA 43.900 43.900 45.681 -1.781 RESID 61 (T): N 107.800 107.800 110.198 -2.398 RESID 61 (T): HA 4.740 4.740 5.019 -0.279 RESID 61 (T): C 173.100 173.100 173.027 0.073 RESID 61 (T): CA 57.400 57.400 58.448 -1.048 RESID 61 (T): CB 68.800 68.800 70.729 -1.929 RESID 62 (P): HA 3.970 3.970 4.397 -0.427 RESID 62 (P): C 177.200 177.200 177.691 -0.491 RESID 62 (P): CA 64.900 64.900 64.844 0.056 RESID 62 (P): CB 31.100 31.100 32.029 -0.929 RESID 63 (E): N 111.900 111.900 115.063 -3.163 RESID 63 (E): HA 3.940 3.940 4.196 -0.256 RESID 63 (E): C 176.500 176.500 177.110 -0.610 RESID 63 (E): CA 58.100 58.100 57.407 0.693 RESID 63 (E): CB 29.200 29.200 29.329 -0.129 RESID 64 (Q): N 117.700 117.700 119.169 -1.469 RESID 64 (Q): HA 4.480 4.480 4.801 -0.321 RESID 64 (Q): C 171.500 171.500 173.513 -2.013 RESID 64 (Q): CA 52.400 52.400 52.142 0.258 RESID 64 (Q): CB 29.100 29.100 30.780 -1.680 RESID 65 (P): HA 4.550 4.550 4.649 -0.099 RESID 65 (P): C 177.900 177.900 177.447 0.453 RESID 65 (P): CA 63.000 63.000 62.635 0.365 RESID 65 (P): CB 31.700 31.700 31.773 -0.073 RESID 66 (Q): N 119.700 119.700 123.508 -3.808 RESID 66 (Q): HA 4.500 4.500 3.938 0.562 RESID 66 (Q): C 174.400 174.400 176.259 -1.859 RESID 66 (Q): CA 54.600 54.600 57.919 -3.319 RESID 66 (Q): CB 29.100 29.100 28.634 0.466 RESID 67 (C): N 116.700 116.700 115.367 1.333 RESID 67 (C): HA 4.700 4.700 4.548 0.152 RESID 67 (C): C 176.500 176.500 174.283 2.217 RESID 67 (C): CA 58.700 58.700 57.993 0.707 RESID 67 (C): CB 32.800 32.800 29.408 3.392 RESID 68 (G): C 176.500 176.500 175.442 1.058 RESID 68 (G): CA 45.900 45.900 45.598 0.302 RESID 69 (F): N 125.800 125.800 115.180 10.620 RESID 69 (F): HA 4.710 4.710 4.015 0.695 RESID 69 (F): C 178.300 178.300 176.702 1.598 RESID 69 (F): CA 59.900 59.900 59.656 0.244 RESID 69 (F): CB 37.900 37.900 37.730 0.170 RESID 70 (S): N 124.200 124.200 115.495 8.705 RESID 70 (S): HA 3.980 3.980 4.260 -0.280 RESID 70 (S): CA 63.800 63.800 61.814 1.986 RESID 70 (S): CB 62.000 62.000 63.303 -1.303 RESID 71 (N): N 118.500 118.500 120.280 -1.780 RESID 71 (N): HA 4.150 4.150 4.498 -0.348 RESID 71 (N): C 175.800 175.800 176.730 -0.930 RESID 71 (N): CA 56.400 56.400 55.335 1.065 RESID 71 (N): CB 38.800 38.800 38.118 0.682 RESID 72 (A): N 119.900 119.900 122.785 -2.885 RESID 72 (A): HA 3.980 3.980 4.027 -0.047 RESID 72 (A): C 179.700 179.700 179.415 0.285 RESID 72 (A): CA 54.800 54.800 54.858 -0.058 RESID 72 (A): CB 17.700 17.700 18.158 -0.458 RESID 73 (V): N 115.700 115.700 114.605 1.095 RESID 73 (V): HA 3.340 3.340 3.657 -0.317 RESID 73 (V): C 176.300 176.300 177.433 -1.133 RESID 73 (V): CA 66.200 66.200 65.896 0.304 RESID 73 (V): CB 31.100 31.100 31.459 -0.359 RESID 74 (V): N 118.100 118.100 120.550 -2.450 RESID 74 (V): HA 3.330 3.330 3.640 -0.310 RESID 74 (V): C 178.800 178.800 178.187 0.613 RESID 74 (V): CA 66.100 66.100 65.705 0.395 RESID 74 (V): CB 31.100 31.100 30.854 0.246 RESID 75 (Q): N 119.000 119.000 119.569 -0.569 RESID 75 (Q): HA 3.910 3.910 3.991 -0.081 RESID 75 (Q): C 178.500 178.500 178.858 -0.358 RESID 75 (Q): CA 57.900 57.900 59.036 -1.136 RESID 75 (Q): CB 27.100 27.100 28.274 -1.174 RESID 76 (I): N 120.600 120.600 120.420 0.180 RESID 76 (I): HA 3.320 3.320 3.371 -0.051 RESID 76 (I): C 177.600 177.600 178.299 -0.699 RESID 76 (I): CA 64.700 64.700 65.306 -0.607 RESID 76 (I): CB 36.900 36.900 37.570 -0.670 RESID 77 (L): N 117.800 117.800 119.926 -2.126 RESID 77 (L): HA 3.730 3.730 3.952 -0.222 RESID 77 (L): C 178.400 178.400 179.113 -0.713 RESID 77 (L): CA 58.100 58.100 58.562 -0.463 RESID 77 (L): CB 39.400 39.400 41.556 -2.156 RESID 78 (R): N 118.800 118.800 119.386 -0.586 RESID 78 (R): HA 4.080 4.080 4.256 -0.176 RESID 78 (R): C 180.800 180.800 179.442 1.358 RESID 78 (R): CA 58.900 58.900 59.065 -0.165 RESID 78 (R): CB 29.300 29.300 29.776 -0.476 RESID 79 (L): N 123.200 123.200 121.962 1.238 RESID 79 (L): HA 3.890 3.890 4.065 -0.175 RESID 79 (L): C 178.200 178.200 178.620 -0.420 RESID 79 (L): CA 57.500 57.500 57.566 -0.067 RESID 79 (L): CB 41.500 41.500 41.819 -0.319 RESID 80 (H): N 112.200 112.200 115.057 -2.857 RESID 80 (H): HA 4.100 4.100 4.613 -0.513 RESID 80 (H): C 176.000 176.000 176.529 -0.529 RESID 80 (H): CA 58.000 58.000 57.650 0.350 RESID 80 (H): CB 31.700 31.700 29.904 1.796 RESID 81 (G): N 111.700 111.700 107.862 3.838 RESID 81 (G): C 174.000 174.000 174.026 -0.026 RESID 81 (G): CA 45.600 45.600 45.662 -0.062 RESID 82 (V): N 120.400 120.400 121.887 -1.487 RESID 82 (V): HA 3.810 3.810 4.308 -0.498 RESID 82 (V): C 174.800 174.800 175.298 -0.498 RESID 82 (V): CA 62.200 62.200 62.192 0.008 RESID 82 (V): CB 29.700 29.700 32.388 -2.688 RESID 83 (R): N 126.600 126.600 125.041 1.559 RESID 83 (R): HA 4.360 4.360 4.286 0.074 RESID 83 (R): C 176.000 176.000 176.140 -0.140 RESID 83 (R): CA 55.600 55.600 56.132 -0.532 RESID 83 (R): CB 31.100 31.100 31.140 -0.040 RESID 84 (D): N 118.400 118.400 120.631 -2.231 RESID 84 (D): HA 4.550 4.550 4.440 0.110 RESID 84 (D): C 174.200 174.200 175.074 -0.874 RESID 84 (D): CA 53.000 53.000 54.769 -1.769 RESID 84 (D): CB 40.000 40.000 39.765 0.235 RESID 85 (Y): N 116.200 116.200 115.306 0.894 RESID 85 (Y): HA 4.750 4.750 4.901 -0.151 RESID 85 (Y): C 173.100 173.100 175.817 -2.717 RESID 85 (Y): CA 55.000 55.000 56.150 -1.149 RESID 85 (Y): CB 39.200 39.200 38.803 0.397 RESID 86 (A): N 125.000 125.000 123.532 1.468 RESID 86 (A): HA 4.220 4.220 4.634 -0.414 RESID 86 (A): C 174.300 174.300 175.830 -1.530 RESID 86 (A): CA 50.800 50.800 50.681 0.119 RESID 86 (A): CB 20.400 20.400 20.075 0.325 RESID 87 (A): N 124.400 124.400 129.921 -5.521 RESID 87 (A): HA 5.170 5.170 4.545 0.625 RESID 87 (A): C 175.400 175.400 176.034 -0.634 RESID 87 (A): CA 48.900 48.900 50.832 -1.932 RESID 87 (A): CB 21.400 21.400 19.009 2.391 RESID 88 (Y): N 121.100 121.100 124.086 -2.986 RESID 88 (Y): HA 4.490 4.490 4.209 0.281 RESID 88 (Y): C 174.100 174.100 175.018 -0.918 RESID 88 (Y): CA 56.900 56.900 58.179 -1.279 RESID 88 (Y): CB 40.200 40.200 38.727 1.474 RESID 89 (N): N 122.300 122.300 124.510 -2.210 RESID 89 (N): HA 5.190 5.190 5.142 0.048 RESID 89 (N): C 178.000 178.000 176.240 1.760 RESID 89 (N): CA 50.800 50.800 53.199 -2.399 RESID 89 (N): CB 38.000 38.000 38.863 -0.863 RESID 90 (V): N 117.900 117.900 121.561 -3.661 RESID 90 (V): HA 4.180 4.180 4.178 0.002 RESID 90 (V): C 176.700 176.700 175.813 0.887 RESID 90 (V): CA 62.200 62.200 63.416 -1.216 RESID 90 (V): CB 30.500 30.500 31.363 -0.863 RESID 91 (L): N 118.900 118.900 120.086 -1.186 RESID 91 (L): HA 4.060 4.060 4.153 -0.093 RESID 91 (L): C 177.500 177.500 178.300 -0.800 RESID 91 (L): CA 56.000 56.000 56.790 -0.790 RESID 91 (L): CB 40.400 40.400 41.532 -1.132 RESID 92 (D): N 115.500 115.500 118.831 -3.331 RESID 92 (D): HA 4.670 4.670 4.532 0.138 RESID 92 (D): C 175.500 175.500 176.266 -0.766 RESID 92 (D): CA 54.100 54.100 56.180 -2.080 RESID 92 (D): CB 41.000 41.000 41.574 -0.574 RESID 93 (D): N 115.000 115.000 118.407 -3.407 RESID 93 (D): HA 5.030 5.030 5.100 -0.070 RESID 93 (D): C 172.800 172.800 175.179 -2.379 RESID 93 (D): CA 50.500 50.500 51.732 -1.232 RESID 93 (D): CB 41.900 41.900 42.998 -1.098 RESID 94 (P): HA 4.270 4.270 4.446 -0.176 RESID 94 (P): C 179.300 179.300 178.303 0.997 RESID 94 (P): CA 64.100 64.100 64.651 -0.551 RESID 94 (P): CB 31.800 31.800 32.438 -0.638 RESID 95 (E): N 118.600 118.600 118.525 0.075 RESID 95 (E): HA 4.040 4.040 4.151 -0.111 RESID 95 (E): C 179.500 179.500 178.657 0.843 RESID 95 (E): CA 58.600 58.600 59.294 -0.694 RESID 95 (E): CB 28.600 28.600 28.877 -0.277 RESID 96 (L): N 123.800 123.800 120.675 3.125 RESID 96 (L): HA 3.890 3.890 4.046 -0.156 RESID 96 (L): C 177.200 177.200 178.714 -1.514 RESID 96 (L): CA 57.100 57.100 57.566 -0.467 RESID 96 (L): CB 41.300 41.300 41.830 -0.530 RESID 97 (R): N 117.900 117.900 119.365 -1.465 RESID 97 (R): HA 3.540 3.540 3.891 -0.351 RESID 97 (R): C 176.400 176.400 178.373 -1.973 RESID 97 (R): CA 59.900 59.900 60.109 -0.209 RESID 97 (R): CB 30.400 30.400 30.013 0.387 RESID 98 (Q): N 114.400 114.400 118.083 -3.683 RESID 98 (Q): HA 3.820 3.820 4.125 -0.305 RESID 98 (Q): C 177.500 177.500 178.456 -0.956 RESID 98 (Q): CA 56.900 56.900 58.699 -1.799 RESID 98 (Q): CB 28.000 28.000 28.585 -0.585 RESID 99 (G): N 107.700 107.700 108.581 -0.881 RESID 99 (G): C 176.700 176.700 176.110 0.590 RESID 99 (G): CA 46.500 46.500 47.326 -0.826 RESID 100 (I): N 120.900 120.900 122.316 -1.416 RESID 100 (I): HA 3.980 3.980 3.902 0.078 RESID 100 (I): C 176.800 176.800 177.363 -0.563 RESID 100 (I): CA 60.500 60.500 60.728 -0.228 RESID 100 (I): CB 37.500 37.500 37.798 -0.298 RESID 101 (K): N 124.600 124.600 121.101 3.499 RESID 101 (K): HA 4.080 4.080 4.278 -0.198 RESID 101 (K): C 178.900 178.900 179.040 -0.140 RESID 101 (K): CA 58.700 58.700 59.877 -1.177 RESID 101 (K): CB 31.800 31.800 32.210 -0.410 RESID 102 (D): N 118.700 118.700 118.890 -0.190 RESID 102 (D): HA 4.250 4.250 4.446 -0.196 RESID 102 (D): C 177.700 177.700 178.950 -1.250 RESID 102 (D): CA 56.200 56.200 57.178 -0.978 RESID 102 (D): CB 39.700 39.700 41.049 -1.349 RESID 103 (Y): N 120.300 120.300 120.126 0.174 RESID 103 (Y): HA 4.060 4.060 4.175 -0.115 RESID 103 (Y): C 176.600 176.600 177.418 -0.818 RESID 103 (Y): CA 60.500 60.500 61.341 -0.841 RESID 103 (Y): CB 39.900 39.900 38.809 1.091 RESID 104 (S): N 110.900 110.900 113.118 -2.218 RESID 104 (S): HA 3.900 3.900 4.389 -0.489 RESID 104 (S): C 174.600 174.600 174.456 0.144 RESID 104 (S): CA 57.700 57.700 58.091 -0.391 RESID 104 (S): CB 63.900 63.900 63.604 0.296 RESID 105 (N): N 117.900 117.900 117.394 0.506 RESID 105 (N): HA 4.200 4.200 4.455 -0.255 RESID 105 (N): C 173.200 173.200 173.891 -0.691 RESID 105 (N): CA 53.800 53.800 54.812 -1.012 RESID 105 (N): CB 37.200 37.200 37.897 -0.697 RESID 106 (W): N 120.600 120.600 118.333 2.267 RESID 106 (W): HA 5.080 5.080 5.072 0.008 RESID 106 (W): C 175.400 175.400 174.710 0.690 RESID 106 (W): CA 53.500 53.500 55.171 -1.671 RESID 106 (W): CB 31.000 31.000 31.630 -0.630 RESID 107 (P): HA 4.170 4.170 4.394 -0.224 RESID 107 (P): C 175.900 175.900 176.408 -0.508 RESID 107 (P): CA 63.700 63.700 65.125 -1.425 RESID 107 (P): CB 31.600 31.600 32.086 -0.486 RESID 108 (T): N 110.500 110.500 112.243 -1.743 RESID 108 (T): HA 4.300 4.300 4.553 -0.253 RESID 108 (T): C 171.400 171.400 172.870 -1.470 RESID 108 (T): CA 60.400 60.400 62.405 -2.005 RESID 108 (T): CB 70.400 70.400 69.419 0.981 RESID 109 (I): N 123.100 123.100 122.780 0.320 RESID 109 (I): HA 4.260 4.260 4.780 -0.520 RESID 109 (I): C 175.000 175.000 173.839 1.161 RESID 109 (I): CA 55.900 55.900 57.432 -1.532 RESID 109 (I): CB 40.100 40.100 40.643 -0.543 RESID 110 (P): HA 5.340 5.340 5.124 0.216 RESID 110 (P): C 175.600 175.600 175.683 -0.083 RESID 110 (P): CA 61.500 61.500 62.546 -1.046 RESID 110 (P): CB 37.500 37.500 33.579 3.921 RESID 111 (Q): N 114.700 114.700 117.822 -3.122 RESID 111 (Q): HA 4.930 4.930 4.849 0.081 RESID 111 (Q): C 174.100 174.100 173.324 0.776 RESID 111 (Q): CA 55.400 55.400 54.838 0.562 RESID 111 (Q): CB 33.900 33.900 32.685 1.215 RESID 112 (V): N 121.000 121.000 118.138 2.862 RESID 112 (V): HA 4.780 4.780 5.276 -0.496 RESID 112 (V): C 172.300 172.300 173.657 -1.357 RESID 112 (V): CA 61.200 61.200 59.965 1.235 RESID 112 (V): CB 33.500 33.500 36.231 -2.731 RESID 113 (Y): N 128.400 128.400 122.979 5.421 RESID 113 (Y): HA 4.970 4.970 5.130 -0.160 RESID 113 (Y): C 173.800 173.800 174.398 -0.598 RESID 113 (Y): CA 56.700 56.700 56.705 -0.005 RESID 113 (Y): CB 41.000 41.000 41.603 -0.603 RESID 114 (L): N 117.900 117.900 122.834 -4.934 RESID 114 (L): HA 5.330 5.330 5.159 0.171 RESID 114 (L): C 178.300 178.300 177.546 0.754 RESID 114 (L): CA 52.100 52.100 53.775 -1.675 RESID 114 (L): CB 43.300 43.300 43.498 -0.198 RESID 115 (N): N 125.000 125.000 123.730 1.270 RESID 115 (N): HA 4.500 4.500 4.430 0.070 RESID 115 (N): C 175.500 175.500 175.577 -0.077 RESID 115 (N): CA 52.700 52.700 54.252 -1.552 RESID 115 (N): CB 38.700 38.700 37.915 0.785 RESID 116 (G): N 105.000 105.000 102.924 2.076 RESID 116 (G): C 172.900 172.900 173.698 -0.798 RESID 116 (G): CA 45.100 45.100 45.682 -0.582 RESID 117 (E): N 118.900 118.900 120.075 -1.175 RESID 117 (E): HA 4.750 4.750 4.890 -0.140 RESID 117 (E): C 174.700 174.700 175.054 -0.354 RESID 117 (E): CA 54.000 54.000 54.271 -0.271 RESID 117 (E): CB 31.600 31.600 32.761 -1.161 RESID 118 (F): N 124.400 124.400 124.854 -0.454 RESID 118 (F): HA 3.190 3.190 4.169 -0.979 RESID 118 (F): C 175.500 175.500 175.457 0.043 RESID 118 (F): CA 57.500 57.500 58.549 -1.049 RESID 118 (F): CB 38.100 38.100 39.875 -1.775 RESID 119 (V): N 126.900 126.900 119.520 7.380 RESID 119 (V): HA 3.710 3.710 4.231 -0.521 RESID 119 (V): C 174.200 174.200 175.143 -0.943 RESID 119 (V): CA 61.900 61.900 61.363 0.537 RESID 119 (V): CB 32.400 32.400 33.429 -1.029 RESID 120 (G): N 101.400 101.400 106.892 -5.492 RESID 120 (G): CA 44.100 44.100 43.865 0.235 RESID 121 (G): N 106.300 106.300 105.921 0.379 RESID 121 (G): C 173.100 173.100 175.128 -2.028 RESID 121 (G): CA 43.200 43.200 44.070 -0.870 RESID 122 (C): N 119.400 119.400 119.542 -0.142 RESID 122 (C): HA 3.660 3.660 3.984 -0.324 RESID 122 (C): C 174.800 174.800 176.167 -1.367 RESID 122 (C): CA 61.800 61.800 61.749 0.050 RESID 122 (C): CB 26.600 26.600 26.390 0.210 RESID 123 (D): N 117.700 117.700 119.186 -1.486 RESID 123 (D): HA 4.240 4.240 4.346 -0.106 RESID 123 (D): C 179.100 179.100 178.027 1.073 RESID 123 (D): CA 57.700 57.700 57.022 0.679 RESID 123 (D): CB 39.200 39.200 40.810 -1.610 RESID 124 (I): N 120.700 120.700 119.880 0.820 RESID 124 (I): HA 3.720 3.720 3.770 -0.050 RESID 124 (I): C 177.200 177.200 177.893 -0.693 RESID 124 (I): CA 63.100 63.100 62.859 0.241 RESID 124 (I): CB 37.000 37.000 37.318 -0.318 RESID 125 (L): N 122.000 122.000 121.762 0.238 RESID 125 (L): HA 3.830 3.830 3.927 -0.097 RESID 125 (L): C 178.800 178.800 178.867 -0.067 RESID 125 (L): CA 57.400 57.400 58.531 -1.131 RESID 125 (L): CB 40.800 40.800 41.672 -0.872 RESID 126 (L): N 118.200 118.200 115.677 2.523 RESID 126 (L): HA 3.960 3.960 4.093 -0.133 RESID 126 (L): C 179.100 179.100 178.281 0.819 RESID 126 (L): CA 57.800 57.800 56.847 0.953 RESID 126 (L): CB 40.800 40.800 40.731 0.069 RESID 127 (Q): N 119.900 119.900 117.741 2.159 RESID 127 (Q): HA 3.970 3.970 4.223 -0.253 RESID 127 (Q): C 178.200 178.200 178.056 0.144 RESID 127 (Q): CA 59.000 59.000 57.898 1.102 RESID 127 (Q): CB 27.900 27.900 29.006 -1.106 RESID 128 (M): N 117.500 117.500 118.542 -1.042 RESID 128 (M): HA 4.360 4.360 4.141 0.219 RESID 128 (M): C 179.600 179.600 178.778 0.822 RESID 128 (M): CA 57.800 57.800 58.952 -1.152 RESID 128 (M): CB 33.500 33.500 32.563 0.937 RESID 129 (H): N 122.300 122.300 119.817 2.483 RESID 129 (H): HA 4.350 4.350 4.345 0.005 RESID 129 (H): C 177.000 177.000 177.548 -0.548 RESID 129 (H): CA 59.200 59.200 60.055 -0.855 RESID 129 (H): CB 31.100 31.100 29.771 1.329 RESID 130 (Q): N 116.700 116.700 117.101 -0.401 RESID 130 (Q): HA 3.760 3.760 4.050 -0.290 RESID 130 (Q): C 177.600 177.600 177.519 0.081 RESID 130 (Q): CA 57.800 57.800 57.174 0.626 RESID 130 (Q): CB 28.300 28.300 29.081 -0.781 RESID 131 (N): N 114.200 114.200 118.039 -3.839 RESID 131 (N): HA 4.620 4.620 4.623 -0.003 RESID 131 (N): C 176.600 176.600 176.126 0.474 RESID 131 (N): CA 52.300 52.300 53.568 -1.268 RESID 131 (N): CB 38.000 38.000 39.447 -1.447 RESID 132 (G): N 106.600 106.600 106.525 0.075 RESID 132 (G): C 175.300 175.300 174.778 0.522 RESID 132 (G): CA 45.200 45.200 45.041 0.160 RESID 133 (D): N 122.900 122.900 121.164 1.736 RESID 133 (D): HA 4.370 4.370 4.621 -0.251 RESID 133 (D): C 178.700 178.700 177.676 1.024 RESID 133 (D): CA 56.700 56.700 55.667 1.033 RESID 133 (D): CB 40.000 40.000 40.903 -0.903 RESID 134 (L): N 118.900 118.900 119.210 -0.310 RESID 134 (L): HA 3.780 3.780 4.063 -0.283 RESID 134 (L): C 177.300 177.300 178.148 -0.848 RESID 134 (L): CA 57.300 57.300 57.214 0.086 RESID 134 (L): CB 40.000 40.000 41.598 -1.598 RESID 135 (V): N 116.600 116.600 118.640 -2.040 RESID 135 (V): HA 3.400 3.400 3.639 -0.239 RESID 135 (V): C 178.300 178.300 177.661 0.639 RESID 135 (V): CA 66.800 66.800 67.108 -0.308 RESID 135 (V): CB 31.200 31.200 31.541 -0.341 RESID 136 (E): N 118.600 118.600 118.202 0.398 RESID 136 (E): HA 4.020 4.020 4.085 -0.065 RESID 136 (E): C 178.800 178.800 179.176 -0.376 RESID 136 (E): CA 58.000 58.000 58.980 -0.980 RESID 136 (E): CB 28.500 28.500 28.787 -0.287 RESID 137 (E): N 119.500 119.500 120.166 -0.666 RESID 137 (E): HA 3.890 3.890 4.163 -0.273 RESID 137 (E): C 179.500 179.500 179.034 0.466 RESID 137 (E): CA 58.000 58.000 58.468 -0.468 RESID 137 (E): CB 28.600 28.600 29.568 -0.968 RESID 138 (L): N 117.400 117.400 120.476 -3.076 RESID 138 (L): HA 3.890 3.890 3.914 -0.024 RESID 138 (L): C 179.200 179.200 178.969 0.231 RESID 138 (L): CA 57.500 57.500 57.569 -0.069 RESID 138 (L): CB 39.300 39.300 41.610 -2.310 RESID 139 (K): N 121.100 121.100 119.099 2.001 RESID 139 (K): HA 3.850 3.850 3.955 -0.105 RESID 139 (K): C 180.900 180.900 179.462 1.438 RESID 139 (K): CA 59.600 59.600 59.363 0.237 RESID 139 (K): CB 31.800 31.800 31.667 0.133 RESID 140 (K): N 119.800 119.800 119.014 0.786 RESID 140 (K): HA 3.940 3.940 4.093 -0.153 RESID 140 (K): C 177.600 177.600 177.883 -0.283 RESID 140 (K): CA 58.700 58.700 58.624 0.076 RESID 140 (K): CB 31.900 31.900 32.281 -0.381 RESID 141 (L): N 116.600 116.600 116.950 -0.350 RESID 141 (L): HA 4.320 4.320 4.413 -0.093 RESID 141 (L): C 176.400 176.400 178.038 -1.638 RESID 141 (L): CA 53.600 53.600 54.486 -0.886 RESID 141 (L): CB 42.000 42.000 41.814 0.186 RESID 142 (G): N 107.200 107.200 108.015 -0.815 RESID 142 (G): C 173.900 173.900 174.757 -0.857 RESID 142 (G): CA 45.000 45.000 45.590 -0.590 RESID 143 (I): N 121.600 121.600 121.264 0.336 RESID 143 (I): HA 4.020 4.020 3.979 0.041 RESID 143 (I): C 173.900 173.900 175.896 -1.996 RESID 143 (I): CA 60.000 60.000 61.607 -1.607 RESID 143 (I): CB 38.700 38.700 38.566 0.133 RESID 144 (H): N 128.000 128.000 127.288 0.712 RESID 144 (H): HA 4.340 4.340 4.536 -0.196 RESID 144 (H): C 173.800 173.800 174.698 -0.898 RESID 144 (H): CA 54.300 54.300 55.638 -1.338 RESID 144 (H): CB 28.600 28.600 29.935 -1.335 RESID 145 (S): N 121.400 121.400 123.640 -2.240 RESID 145 (S): HA 4.470 4.470 4.592 -0.122 RESID 145 (S): CA 57.800 57.800 58.455 -0.655 RESID 145 (S): CB 62.200 62.200 63.948 -1.748 RESID 146 (A): N 130.100 130.100 131.048 -0.948 RESID 146 (A): HA 4.180 4.180 4.311 -0.131 RESID 146 (A): C 178.100 178.100 179.088 -0.988 RESID 146 (A): CA 52.900 52.900 54.700 -1.800 RESID 146 (A): CB 17.700 17.700 18.912 -1.212 RESID 147 (L): N 117.800 117.800 117.422 0.378 RESID 147 (L): HA 4.060 4.060 4.124 -0.064 RESID 147 (L): C 177.700 177.700 178.823 -1.123 RESID 147 (L): CA 55.100 55.100 55.442 -0.342 RESID 147 (L): CB 40.400 40.400 41.032 -0.632 RESID 148 (L): N 120.100 120.100 121.631 -1.531 RESID 148 (L): HA 4.180 4.180 3.909 0.271 RESID 148 (L): C 176.500 176.500 177.906 -1.406 RESID 148 (L): CA 54.700 54.700 57.921 -3.221 RESID 148 (L): CB 42.000 42.000 41.957 0.043 RESID 149 (D): N 121.900 121.900 116.675 5.225 RESID 149 (D): HA 4.600 4.600 4.799 -0.199 RESID 149 (D): C 174.800 174.800 175.784 -0.984 RESID 149 (D): CA 53.900 53.900 54.034 -0.134 RESID 149 (D): CB 40.600 40.600 41.475 -0.875 N HA C CA CB H RESID 3 (F): -0.021 -0.253 0.726 -1.199 -1.086 ----- RESID 4 (T): -2.407 0.007 0.251 0.813 -1.349 ----- RESID 36 (A): -1.120 0.128 1.330 -0.792 -0.225 ----- RESID 37 (G): 0.757 ----- 1.434 -0.100 ----- ----- RESID 38 (G): 0.789 ----- 0.489 -0.534 ----- ----- RESID 39 (G): 0.769 ----- -1.409 -0.956 ----- ----- RESID 40 (G): -5.000 ----- -0.813 -0.652 ----- ----- RESID 41 (S): -0.154 -0.296 -0.019 1.011 -1.868 ----- RESID 42 (A): -1.871 -0.245 -0.576 -0.723 -0.585 ----- RESID 43 (E): -0.188 -0.148 0.335 -0.425 -0.290 ----- RESID 44 (Q): -0.347 -0.249 0.214 -0.402 -0.932 ----- RESID 45 (L): 0.656 -0.217 -1.552 -1.617 -1.266 ----- RESID 46 (D): -0.983 -0.357 -1.017 -0.798 0.730 ----- RESID 47 (A): -5.347 -0.358 0.892 -0.511 -1.136 ----- RESID 48 (L): -1.035 -0.218 0.931 -0.056 -0.605 ----- RESID 49 (V): -2.657 0.021 -1.195 -1.208 0.458 ----- RESID 50 (K): -1.957 -0.184 0.981 0.313 1.051 ----- RESID 51 (K): 0.188 -0.297 -2.086 0.298 -0.401 ----- RESID 52 (D): -3.108 0.297 -1.511 -0.871 1.657 ----- RESID 53 (K): 0.454 -0.288 0.599 1.950 -0.324 ----- RESID 54 (V): -1.750 -0.239 -0.264 0.467 0.041 ----- RESID 55 (V): -1.194 0.174 -0.452 -0.397 2.018 ----- RESID 56 (V): -7.851 0.513 -1.321 -3.140 0.177 ----- RESID 57 (F): -1.219 0.052 0.822 -1.086 -0.855 ----- RESID 58 (L): 0.066 -0.324 -0.306 -0.641 -0.117 ----- RESID 59 (K): -2.259 -0.110 -0.797 0.124 1.100 ----- RESID 60 (G): 5.071 ----- -2.157 -1.781 ----- ----- RESID 61 (T): -2.398 -0.279 0.073 -1.048 -1.929 ----- RESID 62 (P): ----- -0.427 -0.491 0.056 -0.929 ----- RESID 63 (E): -3.163 -0.256 -0.610 0.693 -0.129 ----- RESID 64 (Q): -1.469 -0.321 -2.013 0.258 -1.680 ----- RESID 65 (P): ----- -0.099 0.453 0.365 -0.073 ----- RESID 66 (Q): -3.808 0.562 -1.859 -3.319 0.466 ----- RESID 67 (C): 1.333 0.152 2.217 0.707 3.392 ----- RESID 68 (G): ----- ----- 1.058 0.302 ----- ----- RESID 69 (F): 10.620 0.695 1.598 0.244 0.170 ----- RESID 70 (S): 8.705 -0.280 ----- 1.986 -1.303 ----- RESID 71 (N): -1.780 -0.348 -0.930 1.065 0.682 ----- RESID 72 (A): -2.885 -0.047 0.285 -0.058 -0.458 ----- RESID 73 (V): 1.095 -0.317 -1.133 0.304 -0.359 ----- RESID 74 (V): -2.450 -0.310 0.613 0.395 0.246 ----- RESID 75 (Q): -0.569 -0.081 -0.358 -1.136 -1.174 ----- RESID 76 (I): 0.180 -0.051 -0.699 -0.607 -0.670 ----- RESID 77 (L): -2.126 -0.222 -0.713 -0.463 -2.156 ----- RESID 78 (R): -0.586 -0.176 1.358 -0.165 -0.476 ----- RESID 79 (L): 1.238 -0.175 -0.420 -0.067 -0.319 ----- RESID 80 (H): -2.857 -0.513 -0.529 0.350 1.796 ----- RESID 81 (G): 3.838 ----- -0.026 -0.062 ----- ----- RESID 82 (V): -1.487 -0.498 -0.498 0.008 -2.688 ----- RESID 83 (R): 1.559 0.074 -0.140 -0.532 -0.040 ----- RESID 84 (D): -2.231 0.110 -0.874 -1.769 0.235 ----- RESID 85 (Y): 0.894 -0.151 -2.717 -1.149 0.397 ----- RESID 86 (A): 1.468 -0.414 -1.530 0.119 0.325 ----- RESID 87 (A): -5.521 0.625 -0.634 -1.932 2.391 ----- RESID 88 (Y): -2.986 0.281 -0.918 -1.279 1.474 ----- RESID 89 (N): -2.210 0.048 1.760 -2.399 -0.863 ----- RESID 90 (V): -3.661 0.002 0.887 -1.216 -0.863 ----- RESID 91 (L): -1.186 -0.093 -0.800 -0.790 -1.132 ----- RESID 92 (D): -3.331 0.138 -0.766 -2.080 -0.574 ----- RESID 93 (D): -3.407 -0.070 -2.379 -1.232 -1.098 ----- RESID 94 (P): ----- -0.176 0.997 -0.551 -0.638 ----- RESID 95 (E): 0.075 -0.111 0.843 -0.694 -0.277 ----- RESID 96 (L): 3.125 -0.156 -1.514 -0.467 -0.530 ----- RESID 97 (R): -1.465 -0.351 -1.973 -0.209 0.387 ----- RESID 98 (Q): -3.683 -0.305 -0.956 -1.799 -0.585 ----- RESID 99 (G): -0.881 ----- 0.590 -0.826 ----- ----- RESID 100 (I): -1.416 0.078 -0.563 -0.228 -0.298 ----- RESID 101 (K): 3.499 -0.198 -0.140 -1.177 -0.410 ----- RESID 102 (D): -0.190 -0.196 -1.250 -0.978 -1.349 ----- RESID 103 (Y): 0.174 -0.115 -0.818 -0.841 1.091 ----- RESID 104 (S): -2.218 -0.489 0.144 -0.391 0.296 ----- RESID 105 (N): 0.506 -0.255 -0.691 -1.012 -0.697 ----- RESID 106 (W): 2.267 0.008 0.690 -1.671 -0.630 ----- RESID 107 (P): ----- -0.224 -0.508 -1.425 -0.486 ----- RESID 108 (T): -1.743 -0.253 -1.470 -2.005 0.981 ----- RESID 109 (I): 0.320 -0.520 1.161 -1.532 -0.543 ----- RESID 110 (P): ----- 0.216 -0.083 -1.046 3.921 ----- RESID 111 (Q): -3.122 0.081 0.776 0.562 1.215 ----- RESID 112 (V): 2.862 -0.496 -1.357 1.235 -2.731 ----- RESID 113 (Y): 5.421 -0.160 -0.598 -0.005 -0.603 ----- RESID 114 (L): -4.934 0.171 0.754 -1.675 -0.198 ----- RESID 115 (N): 1.270 0.070 -0.077 -1.552 0.785 ----- RESID 116 (G): 2.076 ----- -0.798 -0.582 ----- ----- RESID 117 (E): -1.175 -0.140 -0.354 -0.271 -1.161 ----- RESID 118 (F): -0.454 -0.979 0.043 -1.049 -1.775 ----- RESID 119 (V): 7.380 -0.521 -0.943 0.537 -1.029 ----- RESID 120 (G): -5.492 ----- ----- 0.235 ----- ----- RESID 121 (G): 0.379 ----- -2.028 -0.870 ----- ----- RESID 122 (C): -0.142 -0.324 -1.367 0.050 0.210 ----- RESID 123 (D): -1.486 -0.106 1.073 0.679 -1.610 ----- RESID 124 (I): 0.820 -0.050 -0.693 0.241 -0.318 ----- RESID 125 (L): 0.238 -0.097 -0.067 -1.131 -0.872 ----- RESID 126 (L): 2.523 -0.133 0.819 0.953 0.069 ----- RESID 127 (Q): 2.159 -0.253 0.144 1.102 -1.106 ----- RESID 128 (M): -1.042 0.219 0.822 -1.152 0.937 ----- RESID 129 (H): 2.483 0.005 -0.548 -0.855 1.329 ----- RESID 130 (Q): -0.401 -0.290 0.081 0.626 -0.781 ----- RESID 131 (N): -3.839 -0.003 0.474 -1.268 -1.447 ----- RESID 132 (G): 0.075 ----- 0.522 0.160 ----- ----- RESID 133 (D): 1.736 -0.251 1.024 1.033 -0.903 ----- RESID 134 (L): -0.310 -0.283 -0.848 0.086 -1.598 ----- RESID 135 (V): -2.040 -0.239 0.639 -0.308 -0.341 ----- RESID 136 (E): 0.398 -0.065 -0.376 -0.980 -0.287 ----- RESID 137 (E): -0.666 -0.273 0.466 -0.468 -0.968 ----- RESID 138 (L): -3.076 -0.024 0.231 -0.069 -2.310 ----- RESID 139 (K): 2.001 -0.105 1.438 0.237 0.133 ----- RESID 140 (K): 0.786 -0.153 -0.283 0.076 -0.381 ----- RESID 141 (L): -0.350 -0.093 -1.638 -0.886 0.186 ----- RESID 142 (G): -0.815 ----- -0.857 -0.590 ----- ----- RESID 143 (I): 0.336 0.041 -1.996 -1.607 0.133 ----- RESID 144 (H): 0.712 -0.196 -0.898 -1.338 -1.335 ----- RESID 145 (S): -2.240 -0.122 ----- -0.655 -1.748 ----- RESID 146 (A): -0.948 -0.131 -0.988 -1.800 -1.212 ----- RESID 147 (L): 0.378 -0.064 -1.123 -0.342 -0.632 ----- RESID 148 (L): -1.531 0.271 -1.406 -3.221 0.043 ----- RESID 149 (D): 5.225 -0.199 -0.984 -0.134 -0.875 ----- DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 110 Average Difference: 0.430 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 117 Average Difference: 0.124 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 114 Average Difference: 0.288 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 117 Average Difference: 0.507 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 104 Average Difference: 0.331 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.237 0.123 RESID 2 (S): C 173.800 173.800 174.330 -0.530 RESID 2 (S): CA 58.000 58.000 58.633 -0.633 RESID 2 (S): CB 63.100 63.100 62.789 0.311 RESID 3 (F): N 122.000 122.000 121.076 0.924 RESID 3 (F): HA 4.610 4.610 4.495 0.115 RESID 3 (F): C 175.300 175.300 176.461 -1.161 RESID 3 (F): CA 57.300 57.300 56.863 0.437 RESID 3 (F): CB 39.300 39.300 39.652 -0.352 RESID 4 (T): N 116.900 116.900 114.060 2.840 RESID 4 (T): HA 4.180 4.180 4.545 -0.365 RESID 4 (T): C 173.800 173.800 174.451 -0.651 RESID 4 (T): CA 61.000 61.000 61.356 -0.356 RESID 4 (T): CB 69.300 69.300 70.007 -0.707 RESID 36 (A): N 123.600 123.600 122.665 0.935 RESID 36 (A): HA 4.230 4.230 5.171 -0.941 RESID 36 (A): C 178.100 178.100 175.746 2.354 RESID 36 (A): CA 52.000 52.000 51.429 0.571 RESID 36 (A): CB 18.700 18.700 21.469 -2.769 RESID 37 (G): N 108.200 108.200 106.963 1.237 RESID 37 (G): C 174.500 174.500 173.150 1.350 RESID 37 (G): CA 44.800 44.800 45.772 -0.972 RESID 38 (G): N 108.200 108.200 106.907 1.293 RESID 38 (G): C 174.500 174.500 174.810 -0.310 RESID 38 (G): CA 44.700 44.700 44.184 0.517 RESID 39 (G): N 108.600 108.600 109.182 -0.582 RESID 39 (G): C 174.100 174.100 175.499 -1.399 RESID 39 (G): CA 44.800 44.800 45.388 -0.588 RESID 40 (G): N 107.700 107.700 113.363 -5.663 RESID 40 (G): C 174.100 174.100 175.054 -0.954 RESID 40 (G): CA 44.700 44.700 45.416 -0.716 RESID 41 (S): N 115.700 115.700 116.821 -1.121 RESID 41 (S): HA 4.220 4.220 4.518 -0.298 RESID 41 (S): C 174.800 174.800 175.140 -0.340 RESID 41 (S): CA 58.400 58.400 58.701 -0.301 RESID 41 (S): CB 63.100 63.100 64.508 -1.408 RESID 42 (A): N 124.700 124.700 128.168 -3.468 RESID 42 (A): HA 3.950 3.950 4.092 -0.142 RESID 42 (A): C 178.800 178.800 179.075 -0.275 RESID 42 (A): CA 54.700 54.700 55.291 -0.591 RESID 42 (A): CB 17.700 17.700 18.684 -0.984 RESID 43 (E): N 116.700 116.700 117.403 -0.703 RESID 43 (E): HA 3.950 3.950 3.981 -0.031 RESID 43 (E): C 178.800 178.800 177.946 0.854 RESID 43 (E): CA 58.500 58.500 58.712 -0.212 RESID 43 (E): CB 28.600 28.600 28.209 0.391 RESID 44 (Q): N 119.400 119.400 120.690 -1.290 RESID 44 (Q): HA 3.970 3.970 4.202 -0.232 RESID 44 (Q): C 178.200 178.200 178.142 0.058 RESID 44 (Q): CA 57.600 57.600 57.968 -0.368 RESID 44 (Q): CB 28.100 28.100 28.613 -0.513 RESID 45 (L): N 121.700 121.700 120.834 0.866 RESID 45 (L): HA 3.570 3.570 3.644 -0.074 RESID 45 (L): C 177.300 177.300 178.856 -1.556 RESID 45 (L): CA 56.500 56.500 58.075 -1.575 RESID 45 (L): CB 39.500 39.500 40.496 -0.996 RESID 46 (D): N 118.000 118.000 119.288 -1.288 RESID 46 (D): HA 4.030 4.030 4.356 -0.326 RESID 46 (D): C 176.800 176.800 178.141 -1.341 RESID 46 (D): CA 56.600 56.600 57.726 -1.126 RESID 46 (D): CB 41.600 41.600 40.813 0.787 RESID 47 (A): N 116.100 116.100 121.565 -5.465 RESID 47 (A): HA 3.890 3.890 4.157 -0.267 RESID 47 (A): C 180.300 180.300 179.561 0.739 RESID 47 (A): CA 54.000 54.000 54.627 -0.627 RESID 47 (A): CB 17.400 17.400 18.410 -1.010 RESID 48 (L): N 117.800 117.800 119.220 -1.420 RESID 48 (L): HA 3.840 3.840 4.076 -0.236 RESID 48 (L): C 180.100 180.100 179.272 0.828 RESID 48 (L): CA 57.400 57.400 58.053 -0.653 RESID 48 (L): CB 41.900 41.900 42.499 -0.599 RESID 49 (V): N 112.100 112.100 113.900 -1.800 RESID 49 (V): HA 3.880 3.880 3.934 -0.054 RESID 49 (V): C 176.000 176.000 177.454 -1.454 RESID 49 (V): CA 64.200 64.200 65.702 -1.502 RESID 49 (V): CB 31.000 31.000 31.402 -0.402 RESID 50 (K): N 115.400 115.400 119.647 -4.247 RESID 50 (K): HA 4.160 4.160 4.396 -0.236 RESID 50 (K): C 177.900 177.900 178.047 -0.147 RESID 50 (K): CA 56.200 56.200 55.576 0.624 RESID 50 (K): CB 32.400 32.400 31.167 1.233 RESID 51 (K): N 119.000 119.000 119.022 -0.022 RESID 51 (K): HA 3.920 3.920 4.164 -0.244 RESID 51 (K): C 174.700 174.700 176.343 -1.643 RESID 51 (K): CA 58.000 58.000 58.371 -0.371 RESID 51 (K): CB 32.300 32.300 32.805 -0.505 RESID 52 (D): N 113.400 113.400 116.204 -2.804 RESID 52 (D): HA 4.990 4.990 4.849 0.141 RESID 52 (D): C 174.400 174.400 174.770 -0.370 RESID 52 (D): CA 51.800 51.800 52.791 -0.991 RESID 52 (D): CB 45.600 45.600 43.438 2.162 RESID 53 (K): N 119.500 119.500 118.981 0.519 RESID 53 (K): HA 4.010 4.010 4.338 -0.328 RESID 53 (K): C 176.100 176.100 176.545 -0.445 RESID 53 (K): CA 59.800 59.800 57.305 2.495 RESID 53 (K): CB 32.600 32.600 32.838 -0.238 RESID 54 (V): N 117.700 117.700 118.583 -0.883 RESID 54 (V): HA 4.620 4.620 5.057 -0.437 RESID 54 (V): C 173.700 173.700 174.523 -0.823 RESID 54 (V): CA 60.900 60.900 60.182 0.718 RESID 54 (V): CB 32.300 32.300 34.144 -1.844 RESID 55 (V): N 127.100 127.100 123.412 3.688 RESID 55 (V): HA 4.950 4.950 5.136 -0.186 RESID 55 (V): C 174.400 174.400 174.426 -0.026 RESID 55 (V): CA 60.600 60.600 60.154 0.446 RESID 55 (V): CB 35.200 35.200 34.153 1.047 RESID 56 (V): N 119.700 119.700 126.281 -6.581 RESID 56 (V): HA 5.440 5.440 4.984 0.456 RESID 56 (V): C 173.400 173.400 174.370 -0.970 RESID 56 (V): CA 58.000 58.000 60.693 -2.693 RESID 56 (V): CB 34.800 34.800 35.078 -0.278 RESID 57 (F): N 122.400 122.400 125.079 -2.679 RESID 57 (F): HA 5.210 5.210 5.246 -0.036 RESID 57 (F): C 174.800 174.800 174.041 0.759 RESID 57 (F): CA 56.400 56.400 57.087 -0.687 RESID 57 (F): CB 40.700 40.700 41.132 -0.432 RESID 58 (L): N 120.500 120.500 119.962 0.538 RESID 58 (L): HA 4.700 4.700 5.002 -0.302 RESID 58 (L): C 175.500 175.500 176.069 -0.569 RESID 58 (L): CA 53.000 53.000 53.863 -0.863 RESID 58 (L): CB 45.100 45.100 45.641 -0.541 RESID 59 (K): N 117.800 117.800 120.171 -2.371 RESID 59 (K): HA 4.350 4.350 4.347 0.003 RESID 59 (K): C 175.200 175.200 175.808 -0.608 RESID 59 (K): CA 56.100 56.100 56.337 -0.237 RESID 59 (K): CB 31.300 31.300 30.449 0.851 RESID 60 (G): N 114.800 114.800 109.768 5.032 RESID 60 (G): C 170.300 170.300 172.459 -2.159 RESID 60 (G): CA 43.900 43.900 45.602 -1.702 RESID 61 (T): N 107.800 107.800 110.451 -2.651 RESID 61 (T): HA 4.740 4.740 5.006 -0.266 RESID 61 (T): C 173.100 173.100 173.494 -0.394 RESID 61 (T): CA 57.400 57.400 58.123 -0.723 RESID 61 (T): CB 68.800 68.800 70.349 -1.549 RESID 62 (P): HA 3.970 3.970 4.437 -0.467 RESID 62 (P): C 177.200 177.200 177.635 -0.435 RESID 62 (P): CA 64.900 64.900 64.959 -0.059 RESID 62 (P): CB 31.100 31.100 31.959 -0.859 RESID 63 (E): N 111.900 111.900 116.597 -4.697 RESID 63 (E): HA 3.940 3.940 4.221 -0.281 RESID 63 (E): C 176.500 176.500 177.270 -0.770 RESID 63 (E): CA 58.100 58.100 57.764 0.336 RESID 63 (E): CB 29.200 29.200 29.143 0.057 RESID 64 (Q): N 117.700 117.700 119.252 -1.552 RESID 64 (Q): HA 4.480 4.480 4.811 -0.331 RESID 64 (Q): C 171.500 171.500 173.461 -1.961 RESID 64 (Q): CA 52.400 52.400 52.559 -0.159 RESID 64 (Q): CB 29.100 29.100 30.007 -0.907 RESID 65 (P): HA 4.550 4.550 4.551 -0.001 RESID 65 (P): C 177.900 177.900 177.046 0.854 RESID 65 (P): CA 63.000 63.000 63.153 -0.153 RESID 65 (P): CB 31.700 31.700 32.508 -0.807 RESID 66 (Q): N 119.700 119.700 124.140 -4.440 RESID 66 (Q): HA 4.500 4.500 4.145 0.355 RESID 66 (Q): C 174.400 174.400 175.678 -1.278 RESID 66 (Q): CA 54.600 54.600 57.528 -2.928 RESID 66 (Q): CB 29.100 29.100 29.392 -0.292 RESID 67 (C): N 116.700 116.700 116.141 0.559 RESID 67 (C): HA 4.700 4.700 4.718 -0.018 RESID 67 (C): C 176.500 176.500 175.712 0.788 RESID 67 (C): CA 58.700 58.700 57.561 1.139 RESID 67 (C): CB 32.800 32.800 29.967 2.833 RESID 68 (G): C 176.500 176.500 176.250 0.250 RESID 68 (G): CA 45.900 45.900 47.836 -1.936 RESID 69 (F): N 125.800 125.800 120.312 5.488 RESID 69 (F): HA 4.710 4.710 4.563 0.147 RESID 69 (F): C 178.300 178.300 177.546 0.754 RESID 69 (F): CA 59.900 59.900 58.142 1.758 RESID 69 (F): CB 37.900 37.900 38.536 -0.636 RESID 70 (S): N 124.200 124.200 115.619 8.581 RESID 70 (S): HA 3.980 3.980 4.142 -0.162 RESID 70 (S): CA 63.800 63.800 62.172 1.628 RESID 70 (S): CB 62.000 62.000 62.621 -0.621 RESID 71 (N): N 118.500 118.500 121.006 -2.506 RESID 71 (N): HA 4.150 4.150 4.532 -0.382 RESID 71 (N): C 175.800 175.800 176.840 -1.040 RESID 71 (N): CA 56.400 56.400 56.141 0.259 RESID 71 (N): CB 38.800 38.800 38.287 0.513 RESID 72 (A): N 119.900 119.900 122.498 -2.598 RESID 72 (A): HA 3.980 3.980 3.945 0.035 RESID 72 (A): C 179.700 179.700 179.650 0.050 RESID 72 (A): CA 54.800 54.800 55.046 -0.246 RESID 72 (A): CB 17.700 17.700 18.029 -0.329 RESID 73 (V): N 115.700 115.700 113.958 1.742 RESID 73 (V): HA 3.340 3.340 3.628 -0.288 RESID 73 (V): C 176.300 176.300 177.379 -1.079 RESID 73 (V): CA 66.200 66.200 65.563 0.637 RESID 73 (V): CB 31.100 31.100 31.782 -0.682 RESID 74 (V): N 118.100 118.100 120.801 -2.701 RESID 74 (V): HA 3.330 3.330 3.645 -0.315 RESID 74 (V): C 178.800 178.800 178.398 0.402 RESID 74 (V): CA 66.100 66.100 65.739 0.361 RESID 74 (V): CB 31.100 31.100 30.851 0.249 RESID 75 (Q): N 119.000 119.000 119.630 -0.630 RESID 75 (Q): HA 3.910 3.910 3.989 -0.079 RESID 75 (Q): C 178.500 178.500 178.840 -0.340 RESID 75 (Q): CA 57.900 57.900 59.177 -1.277 RESID 75 (Q): CB 27.100 27.100 28.268 -1.168 RESID 76 (I): N 120.600 120.600 120.122 0.478 RESID 76 (I): HA 3.320 3.320 3.491 -0.171 RESID 76 (I): C 177.600 177.600 178.223 -0.623 RESID 76 (I): CA 64.700 64.700 64.780 -0.080 RESID 76 (I): CB 36.900 36.900 37.677 -0.777 RESID 77 (L): N 117.800 117.800 120.136 -2.336 RESID 77 (L): HA 3.730 3.730 3.967 -0.237 RESID 77 (L): C 178.400 178.400 179.073 -0.673 RESID 77 (L): CA 58.100 58.100 58.564 -0.464 RESID 77 (L): CB 39.400 39.400 41.571 -2.171 RESID 78 (R): N 118.800 118.800 119.239 -0.439 RESID 78 (R): HA 4.080 4.080 4.217 -0.137 RESID 78 (R): C 180.800 180.800 178.971 1.829 RESID 78 (R): CA 58.900 58.900 58.950 -0.050 RESID 78 (R): CB 29.300 29.300 29.829 -0.530 RESID 79 (L): N 123.200 123.200 119.575 3.625 RESID 79 (L): HA 3.890 3.890 4.040 -0.150 RESID 79 (L): C 178.200 178.200 178.460 -0.260 RESID 79 (L): CA 57.500 57.500 57.170 0.329 RESID 79 (L): CB 41.500 41.500 41.896 -0.396 RESID 80 (H): N 112.200 112.200 114.086 -1.886 RESID 80 (H): HA 4.100 4.100 4.511 -0.411 RESID 80 (H): C 176.000 176.000 176.562 -0.562 RESID 80 (H): CA 58.000 58.000 57.711 0.289 RESID 80 (H): CB 31.700 31.700 30.185 1.515 RESID 81 (G): N 111.700 111.700 107.200 4.500 RESID 81 (G): C 174.000 174.000 174.128 -0.128 RESID 81 (G): CA 45.600 45.600 45.395 0.205 RESID 82 (V): N 120.400 120.400 123.089 -2.689 RESID 82 (V): HA 3.810 3.810 4.459 -0.649 RESID 82 (V): C 174.800 174.800 175.636 -0.836 RESID 82 (V): CA 62.200 62.200 61.777 0.423 RESID 82 (V): CB 29.700 29.700 31.448 -1.748 RESID 83 (R): N 126.600 126.600 125.322 1.278 RESID 83 (R): HA 4.360 4.360 4.271 0.089 RESID 83 (R): C 176.000 176.000 175.003 0.997 RESID 83 (R): CA 55.600 55.600 55.773 -0.173 RESID 83 (R): CB 31.100 31.100 31.409 -0.309 RESID 84 (D): N 118.400 118.400 118.002 0.398 RESID 84 (D): HA 4.550 4.550 4.392 0.158 RESID 84 (D): C 174.200 174.200 174.832 -0.632 RESID 84 (D): CA 53.000 53.000 53.070 -0.070 RESID 84 (D): CB 40.000 40.000 40.406 -0.406 RESID 85 (Y): N 116.200 116.200 117.628 -1.428 RESID 85 (Y): HA 4.750 4.750 4.991 -0.241 RESID 85 (Y): C 173.100 173.100 175.541 -2.441 RESID 85 (Y): CA 55.000 55.000 55.993 -0.993 RESID 85 (Y): CB 39.200 39.200 38.741 0.459 RESID 86 (A): N 125.000 125.000 122.980 2.020 RESID 86 (A): HA 4.220 4.220 4.530 -0.310 RESID 86 (A): C 174.300 174.300 175.687 -1.387 RESID 86 (A): CA 50.800 50.800 50.582 0.218 RESID 86 (A): CB 20.400 20.400 19.735 0.665 RESID 87 (A): N 124.400 124.400 129.672 -5.272 RESID 87 (A): HA 5.170 5.170 4.582 0.588 RESID 87 (A): C 175.400 175.400 176.223 -0.823 RESID 87 (A): CA 48.900 48.900 50.757 -1.857 RESID 87 (A): CB 21.400 21.400 18.958 2.442 RESID 88 (Y): N 121.100 121.100 124.618 -3.518 RESID 88 (Y): HA 4.490 4.490 4.208 0.282 RESID 88 (Y): C 174.100 174.100 174.798 -0.698 RESID 88 (Y): CA 56.900 56.900 57.732 -0.832 RESID 88 (Y): CB 40.200 40.200 38.386 1.814 RESID 89 (N): N 122.300 122.300 124.171 -1.871 RESID 89 (N): HA 5.190 5.190 5.216 -0.026 RESID 89 (N): C 178.000 178.000 176.315 1.685 RESID 89 (N): CA 50.800 50.800 52.409 -1.609 RESID 89 (N): CB 38.000 38.000 38.607 -0.607 RESID 90 (V): N 117.900 117.900 122.162 -4.262 RESID 90 (V): HA 4.180 4.180 4.266 -0.086 RESID 90 (V): C 176.700 176.700 175.488 1.212 RESID 90 (V): CA 62.200 62.200 62.291 -0.091 RESID 90 (V): CB 30.500 30.500 30.617 -0.117 RESID 91 (L): N 118.900 118.900 120.494 -1.594 RESID 91 (L): HA 4.060 4.060 4.195 -0.135 RESID 91 (L): C 177.500 177.500 178.245 -0.745 RESID 91 (L): CA 56.000 56.000 57.118 -1.119 RESID 91 (L): CB 40.400 40.400 41.863 -1.463 RESID 92 (D): N 115.500 115.500 117.873 -2.373 RESID 92 (D): HA 4.670 4.670 4.602 0.068 RESID 92 (D): C 175.500 175.500 176.618 -1.118 RESID 92 (D): CA 54.100 54.100 55.699 -1.599 RESID 92 (D): CB 41.000 41.000 41.529 -0.529 RESID 93 (D): N 115.000 115.000 118.810 -3.810 RESID 93 (D): HA 5.030 5.030 4.982 0.048 RESID 93 (D): C 172.800 172.800 175.342 -2.542 RESID 93 (D): CA 50.500 50.500 52.032 -1.532 RESID 93 (D): CB 41.900 41.900 42.628 -0.728 RESID 94 (P): HA 4.270 4.270 4.361 -0.091 RESID 94 (P): C 179.300 179.300 178.064 1.236 RESID 94 (P): CA 64.100 64.100 64.736 -0.636 RESID 94 (P): CB 31.800 31.800 32.346 -0.547 RESID 95 (E): N 118.600 118.600 119.136 -0.536 RESID 95 (E): HA 4.040 4.040 4.077 -0.037 RESID 95 (E): C 179.500 179.500 178.947 0.553 RESID 95 (E): CA 58.600 58.600 59.159 -0.559 RESID 95 (E): CB 28.600 28.600 28.135 0.465 RESID 96 (L): N 123.800 123.800 120.246 3.554 RESID 96 (L): HA 3.890 3.890 3.988 -0.098 RESID 96 (L): C 177.200 177.200 179.121 -1.921 RESID 96 (L): CA 57.100 57.100 57.680 -0.580 RESID 96 (L): CB 41.300 41.300 41.581 -0.281 RESID 97 (R): N 117.900 117.900 119.428 -1.528 RESID 97 (R): HA 3.540 3.540 3.876 -0.336 RESID 97 (R): C 176.400 176.400 178.479 -2.079 RESID 97 (R): CA 59.900 59.900 59.959 -0.059 RESID 97 (R): CB 30.400 30.400 30.090 0.310 RESID 98 (Q): N 114.400 114.400 118.218 -3.818 RESID 98 (Q): HA 3.820 3.820 4.115 -0.295 RESID 98 (Q): C 177.500 177.500 178.469 -0.969 RESID 98 (Q): CA 56.900 56.900 58.566 -1.666 RESID 98 (Q): CB 28.000 28.000 28.139 -0.139 RESID 99 (G): N 107.700 107.700 108.322 -0.622 RESID 99 (G): C 176.700 176.700 176.179 0.521 RESID 99 (G): CA 46.500 46.500 47.236 -0.736 RESID 100 (I): N 120.900 120.900 122.149 -1.249 RESID 100 (I): HA 3.980 3.980 3.821 0.159 RESID 100 (I): C 176.800 176.800 177.627 -0.827 RESID 100 (I): CA 60.500 60.500 60.826 -0.326 RESID 100 (I): CB 37.500 37.500 37.925 -0.424 RESID 101 (K): N 124.600 124.600 121.080 3.520 RESID 101 (K): HA 4.080 4.080 4.200 -0.120 RESID 101 (K): C 178.900 178.900 178.806 0.094 RESID 101 (K): CA 58.700 58.700 59.926 -1.226 RESID 101 (K): CB 31.800 31.800 32.266 -0.466 RESID 102 (D): N 118.700 118.700 118.978 -0.278 RESID 102 (D): HA 4.250 4.250 4.473 -0.223 RESID 102 (D): C 177.700 177.700 178.994 -1.294 RESID 102 (D): CA 56.200 56.200 56.925 -0.725 RESID 102 (D): CB 39.700 39.700 40.999 -1.299 RESID 103 (Y): N 120.300 120.300 120.613 -0.313 RESID 103 (Y): HA 4.060 4.060 4.216 -0.156 RESID 103 (Y): C 176.600 176.600 176.998 -0.398 RESID 103 (Y): CA 60.500 60.500 61.511 -1.012 RESID 103 (Y): CB 39.900 39.900 38.702 1.198 RESID 104 (S): N 110.900 110.900 112.113 -1.213 RESID 104 (S): HA 3.900 3.900 4.217 -0.317 RESID 104 (S): C 174.600 174.600 173.884 0.716 RESID 104 (S): CA 57.700 57.700 59.155 -1.455 RESID 104 (S): CB 63.900 63.900 63.953 -0.053 RESID 105 (N): N 117.900 117.900 116.042 1.858 RESID 105 (N): HA 4.200 4.200 4.566 -0.366 RESID 105 (N): C 173.200 173.200 174.587 -1.387 RESID 105 (N): CA 53.800 53.800 54.959 -1.159 RESID 105 (N): CB 37.200 37.200 38.328 -1.128 RESID 106 (W): N 120.600 120.600 118.611 1.989 RESID 106 (W): HA 5.080 5.080 5.073 0.007 RESID 106 (W): C 175.400 175.400 174.543 0.857 RESID 106 (W): CA 53.500 53.500 55.074 -1.574 RESID 106 (W): CB 31.000 31.000 31.208 -0.208 RESID 107 (P): HA 4.170 4.170 4.241 -0.071 RESID 107 (P): C 175.900 175.900 175.750 0.150 RESID 107 (P): CA 63.700 63.700 65.072 -1.372 RESID 107 (P): CB 31.600 31.600 32.175 -0.575 RESID 108 (T): N 110.500 110.500 111.043 -0.543 RESID 108 (T): HA 4.300 4.300 4.546 -0.246 RESID 108 (T): C 171.400 171.400 172.909 -1.509 RESID 108 (T): CA 60.400 60.400 61.905 -1.505 RESID 108 (T): CB 70.400 70.400 69.362 1.038 RESID 109 (I): N 123.100 123.100 125.089 -1.989 RESID 109 (I): HA 4.260 4.260 4.664 -0.404 RESID 109 (I): C 175.000 175.000 173.576 1.424 RESID 109 (I): CA 55.900 55.900 57.531 -1.631 RESID 109 (I): CB 40.100 40.100 41.031 -0.931 RESID 110 (P): HA 5.340 5.340 4.955 0.385 RESID 110 (P): C 175.600 175.600 175.393 0.207 RESID 110 (P): CA 61.500 61.500 62.147 -0.647 RESID 110 (P): CB 37.500 37.500 33.384 4.116 RESID 111 (Q): N 114.700 114.700 118.567 -3.867 RESID 111 (Q): HA 4.930 4.930 5.367 -0.437 RESID 111 (Q): C 174.100 174.100 174.663 -0.563 RESID 111 (Q): CA 55.400 55.400 54.915 0.485 RESID 111 (Q): CB 33.900 33.900 33.215 0.685 RESID 112 (V): N 121.000 121.000 119.491 1.509 RESID 112 (V): HA 4.780 4.780 5.203 -0.423 RESID 112 (V): C 172.300 172.300 173.667 -1.367 RESID 112 (V): CA 61.200 61.200 60.572 0.628 RESID 112 (V): CB 33.500 33.500 35.901 -2.401 RESID 113 (Y): N 128.400 128.400 126.776 1.624 RESID 113 (Y): HA 4.970 4.970 5.318 -0.348 RESID 113 (Y): C 173.800 173.800 174.613 -0.813 RESID 113 (Y): CA 56.700 56.700 56.795 -0.095 RESID 113 (Y): CB 41.000 41.000 40.665 0.335 RESID 114 (L): N 117.900 117.900 123.337 -5.437 RESID 114 (L): HA 5.330 5.330 5.257 0.073 RESID 114 (L): C 178.300 178.300 177.566 0.734 RESID 114 (L): CA 52.100 52.100 53.584 -1.484 RESID 114 (L): CB 43.300 43.300 44.189 -0.889 RESID 115 (N): N 125.000 125.000 122.091 2.909 RESID 115 (N): HA 4.500 4.500 4.425 0.075 RESID 115 (N): C 175.500 175.500 175.468 0.032 RESID 115 (N): CA 52.700 52.700 54.183 -1.483 RESID 115 (N): CB 38.700 38.700 38.114 0.586 RESID 116 (G): N 105.000 105.000 102.739 2.261 RESID 116 (G): C 172.900 172.900 173.176 -0.276 RESID 116 (G): CA 45.100 45.100 45.929 -0.829 RESID 117 (E): N 118.900 118.900 118.950 -0.050 RESID 117 (E): HA 4.750 4.750 4.985 -0.235 RESID 117 (E): C 174.700 174.700 174.638 0.062 RESID 117 (E): CA 54.000 54.000 54.009 -0.009 RESID 117 (E): CB 31.600 31.600 33.426 -1.827 RESID 118 (F): N 124.400 124.400 125.060 -0.660 RESID 118 (F): HA 3.190 3.190 4.290 -1.100 RESID 118 (F): C 175.500 175.500 174.770 0.730 RESID 118 (F): CA 57.500 57.500 57.486 0.014 RESID 118 (F): CB 38.100 38.100 39.566 -1.466 RESID 119 (V): N 126.900 126.900 125.922 0.978 RESID 119 (V): HA 3.710 3.710 4.108 -0.398 RESID 119 (V): C 174.200 174.200 174.404 -0.204 RESID 119 (V): CA 61.900 61.900 62.154 -0.254 RESID 119 (V): CB 32.400 32.400 34.014 -1.614 RESID 120 (G): N 101.400 101.400 105.645 -4.245 RESID 120 (G): CA 44.100 44.100 45.025 -0.925 RESID 121 (G): N 106.300 106.300 106.000 0.300 RESID 121 (G): C 173.100 173.100 175.067 -1.967 RESID 121 (G): CA 43.200 43.200 43.582 -0.382 RESID 122 (C): N 119.400 119.400 119.741 -0.341 RESID 122 (C): HA 3.660 3.660 4.061 -0.401 RESID 122 (C): C 174.800 174.800 176.028 -1.228 RESID 122 (C): CA 61.800 61.800 62.060 -0.260 RESID 122 (C): CB 26.600 26.600 26.652 -0.052 RESID 123 (D): N 117.700 117.700 118.635 -0.935 RESID 123 (D): HA 4.240 4.240 4.580 -0.340 RESID 123 (D): C 179.100 179.100 177.237 1.863 RESID 123 (D): CA 57.700 57.700 56.288 1.412 RESID 123 (D): CB 39.200 39.200 40.732 -1.532 RESID 124 (I): N 120.700 120.700 119.055 1.645 RESID 124 (I): HA 3.720 3.720 3.943 -0.223 RESID 124 (I): C 177.200 177.200 177.772 -0.572 RESID 124 (I): CA 63.100 63.100 62.148 0.952 RESID 124 (I): CB 37.000 37.000 38.023 -1.023 RESID 125 (L): N 122.000 122.000 122.778 -0.778 RESID 125 (L): HA 3.830 3.830 3.951 -0.121 RESID 125 (L): C 178.800 178.800 178.399 0.401 RESID 125 (L): CA 57.400 57.400 58.477 -1.077 RESID 125 (L): CB 40.800 40.800 41.666 -0.866 RESID 126 (L): N 118.200 118.200 116.231 1.969 RESID 126 (L): HA 3.960 3.960 4.077 -0.117 RESID 126 (L): C 179.100 179.100 178.464 0.636 RESID 126 (L): CA 57.800 57.800 56.984 0.816 RESID 126 (L): CB 40.800 40.800 40.810 -0.010 RESID 127 (Q): N 119.900 119.900 117.876 2.024 RESID 127 (Q): HA 3.970 3.970 4.193 -0.223 RESID 127 (Q): C 178.200 178.200 178.244 -0.044 RESID 127 (Q): CA 59.000 59.000 58.024 0.976 RESID 127 (Q): CB 27.900 27.900 28.848 -0.948 RESID 128 (M): N 117.500 117.500 118.523 -1.023 RESID 128 (M): HA 4.360 4.360 4.138 0.222 RESID 128 (M): C 179.600 179.600 178.782 0.818 RESID 128 (M): CA 57.800 57.800 58.917 -1.117 RESID 128 (M): CB 33.500 33.500 32.528 0.972 RESID 129 (H): N 122.300 122.300 119.846 2.454 RESID 129 (H): HA 4.350 4.350 4.342 0.008 RESID 129 (H): C 177.000 177.000 177.637 -0.637 RESID 129 (H): CA 59.200 59.200 60.020 -0.820 RESID 129 (H): CB 31.100 31.100 29.779 1.321 RESID 130 (Q): N 116.700 116.700 116.993 -0.293 RESID 130 (Q): HA 3.760 3.760 4.073 -0.313 RESID 130 (Q): C 177.600 177.600 177.557 0.043 RESID 130 (Q): CA 57.800 57.800 57.218 0.582 RESID 130 (Q): CB 28.300 28.300 29.193 -0.893 RESID 131 (N): N 114.200 114.200 117.624 -3.424 RESID 131 (N): HA 4.620 4.620 4.657 -0.037 RESID 131 (N): C 176.600 176.600 176.103 0.497 RESID 131 (N): CA 52.300 52.300 53.235 -0.935 RESID 131 (N): CB 38.000 38.000 39.384 -1.384 RESID 132 (G): N 106.600 106.600 106.796 -0.196 RESID 132 (G): C 175.300 175.300 174.977 0.323 RESID 132 (G): CA 45.200 45.200 45.302 -0.102 RESID 133 (D): N 122.900 122.900 121.520 1.380 RESID 133 (D): HA 4.370 4.370 4.580 -0.210 RESID 133 (D): C 178.700 178.700 177.844 0.856 RESID 133 (D): CA 56.700 56.700 56.441 0.259 RESID 133 (D): CB 40.000 40.000 40.711 -0.711 RESID 134 (L): N 118.900 118.900 119.046 -0.146 RESID 134 (L): HA 3.780 3.780 4.096 -0.316 RESID 134 (L): C 177.300 177.300 177.837 -0.537 RESID 134 (L): CA 57.300 57.300 57.153 0.147 RESID 134 (L): CB 40.000 40.000 41.768 -1.768 RESID 135 (V): N 116.600 116.600 118.902 -2.302 RESID 135 (V): HA 3.400 3.400 3.671 -0.271 RESID 135 (V): C 178.300 178.300 178.312 -0.012 RESID 135 (V): CA 66.800 66.800 65.654 1.146 RESID 135 (V): CB 31.200 31.200 30.674 0.526 RESID 136 (E): N 118.600 118.600 119.051 -0.451 RESID 136 (E): HA 4.020 4.020 4.077 -0.057 RESID 136 (E): C 178.800 178.800 179.046 -0.246 RESID 136 (E): CA 58.000 58.000 59.012 -1.012 RESID 136 (E): CB 28.500 28.500 28.843 -0.343 RESID 137 (E): N 119.500 119.500 120.672 -1.172 RESID 137 (E): HA 3.890 3.890 4.050 -0.160 RESID 137 (E): C 179.500 179.500 178.977 0.523 RESID 137 (E): CA 58.000 58.000 58.921 -0.921 RESID 137 (E): CB 28.600 28.600 29.209 -0.609 RESID 138 (L): N 117.400 117.400 119.447 -2.047 RESID 138 (L): HA 3.890 3.890 3.964 -0.074 RESID 138 (L): C 179.200 179.200 178.851 0.349 RESID 138 (L): CA 57.500 57.500 57.619 -0.119 RESID 138 (L): CB 39.300 39.300 41.747 -2.447 RESID 139 (K): N 121.100 121.100 119.192 1.908 RESID 139 (K): HA 3.850 3.850 4.101 -0.251 RESID 139 (K): C 180.900 180.900 179.745 1.155 RESID 139 (K): CA 59.600 59.600 59.307 0.293 RESID 139 (K): CB 31.800 31.800 32.149 -0.349 RESID 140 (K): N 119.800 119.800 120.708 -0.908 RESID 140 (K): HA 3.940 3.940 4.072 -0.132 RESID 140 (K): C 177.600 177.600 178.137 -0.537 RESID 140 (K): CA 58.700 58.700 58.896 -0.196 RESID 140 (K): CB 31.900 31.900 32.131 -0.231 RESID 141 (L): N 116.600 116.600 116.549 0.051 RESID 141 (L): HA 4.320 4.320 4.323 -0.003 RESID 141 (L): C 176.400 176.400 177.565 -1.165 RESID 141 (L): CA 53.600 53.600 54.588 -0.988 RESID 141 (L): CB 42.000 42.000 42.013 -0.013 RESID 142 (G): N 107.200 107.200 107.864 -0.664 RESID 142 (G): C 173.900 173.900 174.861 -0.961 RESID 142 (G): CA 45.000 45.000 45.571 -0.571 RESID 143 (I): N 121.600 121.600 120.975 0.625 RESID 143 (I): HA 4.020 4.020 4.041 -0.021 RESID 143 (I): C 173.900 173.900 175.489 -1.589 RESID 143 (I): CA 60.000 60.000 61.600 -1.600 RESID 143 (I): CB 38.700 38.700 38.793 -0.093 RESID 144 (H): N 128.000 128.000 125.636 2.364 RESID 144 (H): HA 4.340 4.340 4.722 -0.382 RESID 144 (H): C 173.800 173.800 174.906 -1.106 RESID 144 (H): CA 54.300 54.300 55.268 -0.968 RESID 144 (H): CB 28.600 28.600 30.701 -2.101 RESID 145 (S): N 121.400 121.400 123.967 -2.567 RESID 145 (S): HA 4.470 4.470 4.576 -0.106 RESID 145 (S): CA 57.800 57.800 57.971 -0.171 RESID 145 (S): CB 62.200 62.200 63.525 -1.325 RESID 146 (A): N 130.100 130.100 131.579 -1.479 RESID 146 (A): HA 4.180 4.180 4.139 0.041 RESID 146 (A): C 178.100 178.100 179.277 -1.177 RESID 146 (A): CA 52.900 52.900 54.194 -1.294 RESID 146 (A): CB 17.700 17.700 18.768 -1.068 RESID 147 (L): N 117.800 117.800 118.881 -1.081 RESID 147 (L): HA 4.060 4.060 4.056 0.004 RESID 147 (L): C 177.700 177.700 178.742 -1.042 RESID 147 (L): CA 55.100 55.100 56.568 -1.468 RESID 147 (L): CB 40.400 40.400 41.218 -0.818 RESID 148 (L): N 120.100 120.100 118.303 1.797 RESID 148 (L): HA 4.180 4.180 4.119 0.061 RESID 148 (L): C 176.500 176.500 177.887 -1.387 RESID 148 (L): CA 54.700 54.700 57.158 -2.458 RESID 148 (L): CB 42.000 42.000 41.043 0.957 RESID 149 (D): N 121.900 121.900 118.229 3.671 RESID 149 (D): HA 4.600 4.600 4.851 -0.251 RESID 149 (D): C 174.800 174.800 175.168 -0.368 RESID 149 (D): CA 53.900 53.900 54.141 -0.241 RESID 149 (D): CB 40.600 40.600 41.768 -1.168 N HA C CA CB H RESID 3 (F): 0.924 0.115 -1.161 0.437 -0.352 ----- RESID 4 (T): 2.840 -0.365 -0.651 -0.356 -0.707 ----- RESID 36 (A): 0.935 -0.941 2.354 0.571 -2.769 ----- RESID 37 (G): 1.237 ----- 1.350 -0.972 ----- ----- RESID 38 (G): 1.293 ----- -0.310 0.517 ----- ----- RESID 39 (G): -0.582 ----- -1.399 -0.588 ----- ----- RESID 40 (G): -5.663 ----- -0.954 -0.716 ----- ----- RESID 41 (S): -1.121 -0.298 -0.340 -0.301 -1.408 ----- RESID 42 (A): -3.468 -0.142 -0.275 -0.591 -0.984 ----- RESID 43 (E): -0.703 -0.031 0.854 -0.212 0.391 ----- RESID 44 (Q): -1.290 -0.232 0.058 -0.368 -0.513 ----- RESID 45 (L): 0.866 -0.074 -1.556 -1.575 -0.996 ----- RESID 46 (D): -1.288 -0.326 -1.341 -1.126 0.787 ----- RESID 47 (A): -5.465 -0.267 0.739 -0.627 -1.010 ----- RESID 48 (L): -1.420 -0.236 0.828 -0.653 -0.599 ----- RESID 49 (V): -1.800 -0.054 -1.454 -1.502 -0.402 ----- RESID 50 (K): -4.247 -0.236 -0.147 0.624 1.233 ----- RESID 51 (K): -0.022 -0.244 -1.643 -0.371 -0.505 ----- RESID 52 (D): -2.804 0.141 -0.370 -0.991 2.162 ----- RESID 53 (K): 0.519 -0.328 -0.445 2.495 -0.238 ----- RESID 54 (V): -0.883 -0.437 -0.823 0.718 -1.844 ----- RESID 55 (V): 3.688 -0.186 -0.026 0.446 1.047 ----- RESID 56 (V): -6.581 0.456 -0.970 -2.693 -0.278 ----- RESID 57 (F): -2.679 -0.036 0.759 -0.687 -0.432 ----- RESID 58 (L): 0.538 -0.302 -0.569 -0.863 -0.541 ----- RESID 59 (K): -2.371 0.003 -0.608 -0.237 0.851 ----- RESID 60 (G): 5.032 ----- -2.159 -1.702 ----- ----- RESID 61 (T): -2.651 -0.266 -0.394 -0.723 -1.549 ----- RESID 62 (P): ----- -0.467 -0.435 -0.059 -0.859 ----- RESID 63 (E): -4.697 -0.281 -0.770 0.336 0.057 ----- RESID 64 (Q): -1.552 -0.331 -1.961 -0.159 -0.907 ----- RESID 65 (P): ----- -0.001 0.854 -0.153 -0.807 ----- RESID 66 (Q): -4.440 0.355 -1.278 -2.928 -0.292 ----- RESID 67 (C): 0.559 -0.018 0.788 1.139 2.833 ----- RESID 68 (G): ----- ----- 0.250 -1.936 ----- ----- RESID 69 (F): 5.488 0.147 0.754 1.758 -0.636 ----- RESID 70 (S): 8.581 -0.162 ----- 1.628 -0.621 ----- RESID 71 (N): -2.506 -0.382 -1.040 0.259 0.513 ----- RESID 72 (A): -2.598 0.035 0.050 -0.246 -0.329 ----- RESID 73 (V): 1.742 -0.288 -1.079 0.637 -0.682 ----- RESID 74 (V): -2.701 -0.315 0.402 0.361 0.249 ----- RESID 75 (Q): -0.630 -0.079 -0.340 -1.277 -1.168 ----- RESID 76 (I): 0.478 -0.171 -0.623 -0.080 -0.777 ----- RESID 77 (L): -2.336 -0.237 -0.673 -0.464 -2.171 ----- RESID 78 (R): -0.439 -0.137 1.829 -0.050 -0.530 ----- RESID 79 (L): 3.625 -0.150 -0.260 0.329 -0.396 ----- RESID 80 (H): -1.886 -0.411 -0.562 0.289 1.515 ----- RESID 81 (G): 4.500 ----- -0.128 0.205 ----- ----- RESID 82 (V): -2.689 -0.649 -0.836 0.423 -1.748 ----- RESID 83 (R): 1.278 0.089 0.997 -0.173 -0.309 ----- RESID 84 (D): 0.398 0.158 -0.632 -0.070 -0.406 ----- RESID 85 (Y): -1.428 -0.241 -2.441 -0.993 0.459 ----- RESID 86 (A): 2.020 -0.310 -1.387 0.218 0.665 ----- RESID 87 (A): -5.272 0.588 -0.823 -1.857 2.442 ----- RESID 88 (Y): -3.518 0.282 -0.698 -0.832 1.814 ----- RESID 89 (N): -1.871 -0.026 1.685 -1.609 -0.607 ----- RESID 90 (V): -4.262 -0.086 1.212 -0.091 -0.117 ----- RESID 91 (L): -1.594 -0.135 -0.745 -1.119 -1.463 ----- RESID 92 (D): -2.373 0.068 -1.118 -1.599 -0.529 ----- RESID 93 (D): -3.810 0.048 -2.542 -1.532 -0.728 ----- RESID 94 (P): ----- -0.091 1.236 -0.636 -0.547 ----- RESID 95 (E): -0.536 -0.037 0.553 -0.559 0.465 ----- RESID 96 (L): 3.554 -0.098 -1.921 -0.580 -0.281 ----- RESID 97 (R): -1.528 -0.336 -2.079 -0.059 0.310 ----- RESID 98 (Q): -3.818 -0.295 -0.969 -1.666 -0.139 ----- RESID 99 (G): -0.622 ----- 0.521 -0.736 ----- ----- RESID 100 (I): -1.249 0.159 -0.827 -0.326 -0.424 ----- RESID 101 (K): 3.520 -0.120 0.094 -1.226 -0.466 ----- RESID 102 (D): -0.278 -0.223 -1.294 -0.725 -1.299 ----- RESID 103 (Y): -0.313 -0.156 -0.398 -1.012 1.198 ----- RESID 104 (S): -1.213 -0.317 0.716 -1.455 -0.053 ----- RESID 105 (N): 1.858 -0.366 -1.387 -1.159 -1.128 ----- RESID 106 (W): 1.989 0.007 0.857 -1.574 -0.208 ----- RESID 107 (P): ----- -0.071 0.150 -1.372 -0.575 ----- RESID 108 (T): -0.543 -0.246 -1.509 -1.505 1.038 ----- RESID 109 (I): -1.989 -0.404 1.424 -1.631 -0.931 ----- RESID 110 (P): ----- 0.385 0.207 -0.647 4.116 ----- RESID 111 (Q): -3.867 -0.437 -0.563 0.485 0.685 ----- RESID 112 (V): 1.509 -0.423 -1.367 0.628 -2.401 ----- RESID 113 (Y): 1.624 -0.348 -0.813 -0.095 0.335 ----- RESID 114 (L): -5.437 0.073 0.734 -1.484 -0.889 ----- RESID 115 (N): 2.909 0.075 0.032 -1.483 0.586 ----- RESID 116 (G): 2.261 ----- -0.276 -0.829 ----- ----- RESID 117 (E): -0.050 -0.235 0.062 -0.009 -1.827 ----- RESID 118 (F): -0.660 -1.100 0.730 0.014 -1.466 ----- RESID 119 (V): 0.978 -0.398 -0.204 -0.254 -1.614 ----- RESID 120 (G): -4.245 ----- ----- -0.925 ----- ----- RESID 121 (G): 0.300 ----- -1.967 -0.382 ----- ----- RESID 122 (C): -0.341 -0.401 -1.228 -0.260 -0.052 ----- RESID 123 (D): -0.935 -0.340 1.863 1.412 -1.532 ----- RESID 124 (I): 1.645 -0.223 -0.572 0.952 -1.023 ----- RESID 125 (L): -0.778 -0.121 0.401 -1.077 -0.866 ----- RESID 126 (L): 1.969 -0.117 0.636 0.816 -0.010 ----- RESID 127 (Q): 2.024 -0.223 -0.044 0.976 -0.948 ----- RESID 128 (M): -1.023 0.222 0.818 -1.117 0.972 ----- RESID 129 (H): 2.454 0.008 -0.637 -0.820 1.321 ----- RESID 130 (Q): -0.293 -0.313 0.043 0.582 -0.893 ----- RESID 131 (N): -3.424 -0.037 0.497 -0.935 -1.384 ----- RESID 132 (G): -0.196 ----- 0.323 -0.102 ----- ----- RESID 133 (D): 1.380 -0.210 0.856 0.259 -0.711 ----- RESID 134 (L): -0.146 -0.316 -0.537 0.147 -1.768 ----- RESID 135 (V): -2.302 -0.271 -0.012 1.146 0.526 ----- RESID 136 (E): -0.451 -0.057 -0.246 -1.012 -0.343 ----- RESID 137 (E): -1.172 -0.160 0.523 -0.921 -0.609 ----- RESID 138 (L): -2.047 -0.074 0.349 -0.119 -2.447 ----- RESID 139 (K): 1.908 -0.251 1.155 0.293 -0.349 ----- RESID 140 (K): -0.908 -0.132 -0.537 -0.196 -0.231 ----- RESID 141 (L): 0.051 -0.003 -1.165 -0.988 -0.013 ----- RESID 142 (G): -0.664 ----- -0.961 -0.571 ----- ----- RESID 143 (I): 0.625 -0.021 -1.589 -1.600 -0.093 ----- RESID 144 (H): 2.364 -0.382 -1.106 -0.968 -2.101 ----- RESID 145 (S): -2.567 -0.106 ----- -0.171 -1.325 ----- RESID 146 (A): -1.479 0.041 -1.177 -1.294 -1.068 ----- RESID 147 (L): -1.081 0.004 -1.042 -1.468 -0.818 ----- RESID 148 (L): 1.797 0.061 -1.387 -2.458 0.957 ----- RESID 149 (D): 3.671 -0.251 -0.368 -0.241 -1.168 ----- DATA CS_STAT_INFO N RMS: 2.635 ppm Count: 110 Average Difference: 0.499 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 117 Average Difference: 0.153 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 114 Average Difference: 0.317 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 117 Average Difference: 0.455 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 104 Average Difference: 0.340 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.241 0.119 RESID 2 (S): C 173.800 173.800 174.668 -0.868 RESID 2 (S): CA 58.000 58.000 58.267 -0.267 RESID 2 (S): CB 63.100 63.100 63.808 -0.708 RESID 3 (F): N 122.000 122.000 122.100 -0.100 RESID 3 (F): HA 4.610 4.610 4.501 0.109 RESID 3 (F): C 175.300 175.300 177.774 -2.474 RESID 3 (F): CA 57.300 57.300 57.166 0.134 RESID 3 (F): CB 39.300 39.300 39.741 -0.441 RESID 4 (T): N 116.900 116.900 113.757 3.143 RESID 4 (T): HA 4.180 4.180 4.163 0.017 RESID 4 (T): C 173.800 173.800 175.294 -1.494 RESID 4 (T): CA 61.000 61.000 64.765 -3.765 RESID 4 (T): CB 69.300 69.300 69.217 0.083 RESID 36 (A): N 123.600 123.600 121.645 1.955 RESID 36 (A): HA 4.230 4.230 4.357 -0.127 RESID 36 (A): C 178.100 178.100 178.071 0.029 RESID 36 (A): CA 52.000 52.000 52.611 -0.611 RESID 36 (A): CB 18.700 18.700 19.192 -0.492 RESID 37 (G): N 108.200 108.200 105.215 2.985 RESID 37 (G): C 174.500 174.500 175.198 -0.698 RESID 37 (G): CA 44.800 44.800 45.070 -0.270 RESID 38 (G): N 108.200 108.200 107.744 0.456 RESID 38 (G): C 174.500 174.500 174.050 0.450 RESID 38 (G): CA 44.700 44.700 44.157 0.543 RESID 39 (G): N 108.600 108.600 107.469 1.131 RESID 39 (G): C 174.100 174.100 174.593 -0.493 RESID 39 (G): CA 44.800 44.800 44.245 0.555 RESID 40 (G): N 107.700 107.700 114.752 -7.052 RESID 40 (G): C 174.100 174.100 173.948 0.152 RESID 40 (G): CA 44.700 44.700 44.679 0.021 RESID 41 (S): N 115.700 115.700 113.086 2.614 RESID 41 (S): HA 4.220 4.220 4.033 0.187 RESID 41 (S): C 174.800 174.800 175.726 -0.926 RESID 41 (S): CA 58.400 58.400 59.147 -0.747 RESID 41 (S): CB 63.100 63.100 63.271 -0.171 RESID 42 (A): N 124.700 124.700 124.987 -0.287 RESID 42 (A): HA 3.950 3.950 4.171 -0.221 RESID 42 (A): C 178.800 178.800 179.079 -0.279 RESID 42 (A): CA 54.700 54.700 54.972 -0.272 RESID 42 (A): CB 17.700 17.700 18.855 -1.155 RESID 43 (E): N 116.700 116.700 117.136 -0.436 RESID 43 (E): HA 3.950 3.950 4.040 -0.091 RESID 43 (E): C 178.800 178.800 178.915 -0.115 RESID 43 (E): CA 58.500 58.500 58.591 -0.091 RESID 43 (E): CB 28.600 28.600 28.732 -0.132 RESID 44 (Q): N 119.400 119.400 121.554 -2.154 RESID 44 (Q): HA 3.970 3.970 4.289 -0.319 RESID 44 (Q): C 178.200 178.200 178.085 0.115 RESID 44 (Q): CA 57.600 57.600 58.059 -0.459 RESID 44 (Q): CB 28.100 28.100 28.703 -0.603 RESID 45 (L): N 121.700 121.700 120.338 1.362 RESID 45 (L): HA 3.570 3.570 3.857 -0.287 RESID 45 (L): C 177.300 177.300 178.918 -1.618 RESID 45 (L): CA 56.500 56.500 57.804 -1.304 RESID 45 (L): CB 39.500 39.500 40.595 -1.095 RESID 46 (D): N 118.000 118.000 119.347 -1.347 RESID 46 (D): HA 4.030 4.030 4.316 -0.286 RESID 46 (D): C 176.800 176.800 177.675 -0.875 RESID 46 (D): CA 56.600 56.600 57.313 -0.713 RESID 46 (D): CB 41.600 41.600 40.714 0.886 RESID 47 (A): N 116.100 116.100 121.214 -5.114 RESID 47 (A): HA 3.890 3.890 4.164 -0.274 RESID 47 (A): C 180.300 180.300 178.565 1.735 RESID 47 (A): CA 54.000 54.000 54.065 -0.065 RESID 47 (A): CB 17.400 17.400 18.832 -1.432 RESID 48 (L): N 117.800 117.800 118.301 -0.501 RESID 48 (L): HA 3.840 3.840 3.981 -0.141 RESID 48 (L): C 180.100 180.100 179.102 0.998 RESID 48 (L): CA 57.400 57.400 57.480 -0.080 RESID 48 (L): CB 41.900 41.900 42.592 -0.692 RESID 49 (V): N 112.100 112.100 114.397 -2.297 RESID 49 (V): HA 3.880 3.880 3.773 0.107 RESID 49 (V): C 176.000 176.000 177.307 -1.307 RESID 49 (V): CA 64.200 64.200 65.232 -1.032 RESID 49 (V): CB 31.000 31.000 31.012 -0.012 RESID 50 (K): N 115.400 115.400 117.643 -2.243 RESID 50 (K): HA 4.160 4.160 4.394 -0.234 RESID 50 (K): C 177.900 177.900 177.096 0.804 RESID 50 (K): CA 56.200 56.200 55.394 0.806 RESID 50 (K): CB 32.400 32.400 31.231 1.169 RESID 51 (K): N 119.000 119.000 119.319 -0.319 RESID 51 (K): HA 3.920 3.920 4.178 -0.258 RESID 51 (K): C 174.700 174.700 176.791 -2.091 RESID 51 (K): CA 58.000 58.000 58.055 -0.055 RESID 51 (K): CB 32.300 32.300 32.716 -0.416 RESID 52 (D): N 113.400 113.400 115.877 -2.477 RESID 52 (D): HA 4.990 4.990 4.872 0.118 RESID 52 (D): C 174.400 174.400 175.625 -1.225 RESID 52 (D): CA 51.800 51.800 52.839 -1.039 RESID 52 (D): CB 45.600 45.600 43.939 1.661 RESID 53 (K): N 119.500 119.500 118.236 1.264 RESID 53 (K): HA 4.010 4.010 4.453 -0.443 RESID 53 (K): C 176.100 176.100 176.564 -0.464 RESID 53 (K): CA 59.800 59.800 56.798 3.002 RESID 53 (K): CB 32.600 32.600 32.968 -0.368 RESID 54 (V): N 117.700 117.700 118.540 -0.840 RESID 54 (V): HA 4.620 4.620 4.653 -0.033 RESID 54 (V): C 173.700 173.700 174.037 -0.337 RESID 54 (V): CA 60.900 60.900 61.292 -0.392 RESID 54 (V): CB 32.300 32.300 32.445 -0.145 RESID 55 (V): N 127.100 127.100 126.539 0.561 RESID 55 (V): HA 4.950 4.950 4.627 0.323 RESID 55 (V): C 174.400 174.400 175.413 -1.013 RESID 55 (V): CA 60.600 60.600 61.063 -0.463 RESID 55 (V): CB 35.200 35.200 31.429 3.771 RESID 56 (V): N 119.700 119.700 128.137 -8.437 RESID 56 (V): HA 5.440 5.440 4.992 0.448 RESID 56 (V): C 173.400 173.400 174.795 -1.395 RESID 56 (V): CA 58.000 58.000 60.980 -2.981 RESID 56 (V): CB 34.800 34.800 34.386 0.414 RESID 57 (F): N 122.400 122.400 124.335 -1.935 RESID 57 (F): HA 5.210 5.210 5.196 0.014 RESID 57 (F): C 174.800 174.800 173.954 0.846 RESID 57 (F): CA 56.400 56.400 57.230 -0.830 RESID 57 (F): CB 40.700 40.700 41.752 -1.052 RESID 58 (L): N 120.500 120.500 120.092 0.408 RESID 58 (L): HA 4.700 4.700 4.941 -0.241 RESID 58 (L): C 175.500 175.500 175.556 -0.056 RESID 58 (L): CA 53.000 53.000 53.987 -0.987 RESID 58 (L): CB 45.100 45.100 45.167 -0.067 RESID 59 (K): N 117.800 117.800 121.269 -3.469 RESID 59 (K): HA 4.350 4.350 4.378 -0.028 RESID 59 (K): C 175.200 175.200 175.978 -0.778 RESID 59 (K): CA 56.100 56.100 56.622 -0.522 RESID 59 (K): CB 31.300 31.300 30.616 0.684 RESID 60 (G): N 114.800 114.800 109.744 5.056 RESID 60 (G): C 170.300 170.300 172.341 -2.041 RESID 60 (G): CA 43.900 43.900 45.627 -1.727 RESID 61 (T): N 107.800 107.800 110.158 -2.358 RESID 61 (T): HA 4.740 4.740 5.042 -0.302 RESID 61 (T): C 173.100 173.100 173.324 -0.224 RESID 61 (T): CA 57.400 57.400 58.088 -0.688 RESID 61 (T): CB 68.800 68.800 70.843 -2.042 RESID 62 (P): HA 3.970 3.970 4.481 -0.511 RESID 62 (P): C 177.200 177.200 177.388 -0.188 RESID 62 (P): CA 64.900 64.900 64.831 0.069 RESID 62 (P): CB 31.100 31.100 32.139 -1.039 RESID 63 (E): N 111.900 111.900 116.234 -4.334 RESID 63 (E): HA 3.940 3.940 4.323 -0.383 RESID 63 (E): C 176.500 176.500 176.989 -0.489 RESID 63 (E): CA 58.100 58.100 57.218 0.882 RESID 63 (E): CB 29.200 29.200 29.024 0.176 RESID 64 (Q): N 117.700 117.700 119.280 -1.580 RESID 64 (Q): HA 4.480 4.480 4.796 -0.316 RESID 64 (Q): C 171.500 171.500 173.477 -1.977 RESID 64 (Q): CA 52.400 52.400 52.625 -0.225 RESID 64 (Q): CB 29.100 29.100 30.044 -0.944 RESID 65 (P): HA 4.550 4.550 4.394 0.156 RESID 65 (P): C 177.900 177.900 176.905 0.995 RESID 65 (P): CA 63.000 63.000 63.496 -0.496 RESID 65 (P): CB 31.700 31.700 32.178 -0.478 RESID 66 (Q): N 119.700 119.700 123.677 -3.977 RESID 66 (Q): HA 4.500 4.500 4.120 0.380 RESID 66 (Q): C 174.400 174.400 175.718 -1.318 RESID 66 (Q): CA 54.600 54.600 57.582 -2.982 RESID 66 (Q): CB 29.100 29.100 29.032 0.068 RESID 67 (C): N 116.700 116.700 118.510 -1.810 RESID 67 (C): HA 4.700 4.700 4.703 -0.003 RESID 67 (C): C 176.500 176.500 174.817 1.683 RESID 67 (C): CA 58.700 58.700 58.807 -0.107 RESID 67 (C): CB 32.800 32.800 29.798 3.002 RESID 68 (G): C 176.500 176.500 175.736 0.764 RESID 68 (G): CA 45.900 45.900 46.656 -0.756 RESID 69 (F): N 125.800 125.800 121.835 3.965 RESID 69 (F): HA 4.710 4.710 4.424 0.286 RESID 69 (F): C 178.300 178.300 176.839 1.461 RESID 69 (F): CA 59.900 59.900 56.438 3.462 RESID 69 (F): CB 37.900 37.900 36.762 1.138 RESID 70 (S): N 124.200 124.200 117.244 6.956 RESID 70 (S): HA 3.980 3.980 4.040 -0.060 RESID 70 (S): CA 63.800 63.800 61.654 2.146 RESID 70 (S): CB 62.000 62.000 62.917 -0.917 RESID 71 (N): N 118.500 118.500 120.686 -2.186 RESID 71 (N): HA 4.150 4.150 4.559 -0.409 RESID 71 (N): C 175.800 175.800 176.333 -0.533 RESID 71 (N): CA 56.400 56.400 55.006 1.394 RESID 71 (N): CB 38.800 38.800 38.475 0.325 RESID 72 (A): N 119.900 119.900 122.107 -2.207 RESID 72 (A): HA 3.980 3.980 4.084 -0.104 RESID 72 (A): C 179.700 179.700 179.479 0.221 RESID 72 (A): CA 54.800 54.800 54.948 -0.148 RESID 72 (A): CB 17.700 17.700 18.063 -0.363 RESID 73 (V): N 115.700 115.700 115.308 0.392 RESID 73 (V): HA 3.340 3.340 3.651 -0.311 RESID 73 (V): C 176.300 176.300 177.416 -1.116 RESID 73 (V): CA 66.200 66.200 66.107 0.093 RESID 73 (V): CB 31.100 31.100 31.252 -0.152 RESID 74 (V): N 118.100 118.100 120.842 -2.742 RESID 74 (V): HA 3.330 3.330 3.594 -0.264 RESID 74 (V): C 178.800 178.800 178.010 0.790 RESID 74 (V): CA 66.100 66.100 66.716 -0.616 RESID 74 (V): CB 31.100 31.100 31.332 -0.232 RESID 75 (Q): N 119.000 119.000 119.915 -0.915 RESID 75 (Q): HA 3.910 3.910 3.951 -0.041 RESID 75 (Q): C 178.500 178.500 178.899 -0.399 RESID 75 (Q): CA 57.900 57.900 59.357 -1.457 RESID 75 (Q): CB 27.100 27.100 28.397 -1.297 RESID 76 (I): N 120.600 120.600 120.219 0.381 RESID 76 (I): HA 3.320 3.320 3.484 -0.164 RESID 76 (I): C 177.600 177.600 178.395 -0.795 RESID 76 (I): CA 64.700 64.700 65.227 -0.527 RESID 76 (I): CB 36.900 36.900 37.678 -0.778 RESID 77 (L): N 117.800 117.800 120.330 -2.530 RESID 77 (L): HA 3.730 3.730 3.945 -0.215 RESID 77 (L): C 178.400 178.400 179.076 -0.676 RESID 77 (L): CA 58.100 58.100 58.654 -0.554 RESID 77 (L): CB 39.400 39.400 41.494 -2.094 RESID 78 (R): N 118.800 118.800 119.334 -0.534 RESID 78 (R): HA 4.080 4.080 4.102 -0.022 RESID 78 (R): C 180.800 180.800 178.981 1.819 RESID 78 (R): CA 58.900 58.900 59.132 -0.232 RESID 78 (R): CB 29.300 29.300 29.838 -0.538 RESID 79 (L): N 123.200 123.200 119.452 3.748 RESID 79 (L): HA 3.890 3.890 4.057 -0.167 RESID 79 (L): C 178.200 178.200 178.552 -0.352 RESID 79 (L): CA 57.500 57.500 57.219 0.281 RESID 79 (L): CB 41.500 41.500 41.924 -0.424 RESID 80 (H): N 112.200 112.200 114.030 -1.830 RESID 80 (H): HA 4.100 4.100 4.536 -0.436 RESID 80 (H): C 176.000 176.000 176.561 -0.561 RESID 80 (H): CA 58.000 58.000 57.679 0.321 RESID 80 (H): CB 31.700 31.700 30.223 1.477 RESID 81 (G): N 111.700 111.700 107.084 4.616 RESID 81 (G): C 174.000 174.000 173.695 0.305 RESID 81 (G): CA 45.600 45.600 45.697 -0.097 RESID 82 (V): N 120.400 120.400 123.248 -2.848 RESID 82 (V): HA 3.810 3.810 4.393 -0.583 RESID 82 (V): C 174.800 174.800 175.194 -0.394 RESID 82 (V): CA 62.200 62.200 62.300 -0.100 RESID 82 (V): CB 29.700 29.700 31.681 -1.981 RESID 83 (R): N 126.600 126.600 124.581 2.019 RESID 83 (R): HA 4.360 4.360 4.302 0.058 RESID 83 (R): C 176.000 176.000 175.797 0.203 RESID 83 (R): CA 55.600 55.600 55.861 -0.261 RESID 83 (R): CB 31.100 31.100 30.977 0.123 RESID 84 (D): N 118.400 118.400 120.038 -1.638 RESID 84 (D): HA 4.550 4.550 4.484 0.066 RESID 84 (D): C 174.200 174.200 175.146 -0.946 RESID 84 (D): CA 53.000 53.000 53.512 -0.512 RESID 84 (D): CB 40.000 40.000 40.794 -0.794 RESID 85 (Y): N 116.200 116.200 115.349 0.851 RESID 85 (Y): HA 4.750 4.750 4.788 -0.038 RESID 85 (Y): C 173.100 173.100 175.618 -2.518 RESID 85 (Y): CA 55.000 55.000 56.463 -1.463 RESID 85 (Y): CB 39.200 39.200 38.857 0.343 RESID 86 (A): N 125.000 125.000 123.426 1.574 RESID 86 (A): HA 4.220 4.220 4.648 -0.428 RESID 86 (A): C 174.300 174.300 175.772 -1.472 RESID 86 (A): CA 50.800 50.800 50.716 0.084 RESID 86 (A): CB 20.400 20.400 20.328 0.072 RESID 87 (A): N 124.400 124.400 129.575 -5.175 RESID 87 (A): HA 5.170 5.170 4.595 0.575 RESID 87 (A): C 175.400 175.400 175.980 -0.580 RESID 87 (A): CA 48.900 48.900 50.894 -1.994 RESID 87 (A): CB 21.400 21.400 19.279 2.121 RESID 88 (Y): N 121.100 121.100 124.473 -3.373 RESID 88 (Y): HA 4.490 4.490 4.241 0.249 RESID 88 (Y): C 174.100 174.100 174.694 -0.594 RESID 88 (Y): CA 56.900 56.900 57.856 -0.956 RESID 88 (Y): CB 40.200 40.200 38.747 1.453 RESID 89 (N): N 122.300 122.300 123.966 -1.666 RESID 89 (N): HA 5.190 5.190 5.264 -0.074 RESID 89 (N): C 178.000 178.000 176.444 1.556 RESID 89 (N): CA 50.800 50.800 52.051 -1.252 RESID 89 (N): CB 38.000 38.000 38.840 -0.840 RESID 90 (V): N 117.900 117.900 122.197 -4.297 RESID 90 (V): HA 4.180 4.180 4.236 -0.056 RESID 90 (V): C 176.700 176.700 175.444 1.256 RESID 90 (V): CA 62.200 62.200 62.829 -0.629 RESID 90 (V): CB 30.500 30.500 30.729 -0.229 RESID 91 (L): N 118.900 118.900 120.073 -1.173 RESID 91 (L): HA 4.060 4.060 4.248 -0.188 RESID 91 (L): C 177.500 177.500 178.686 -1.186 RESID 91 (L): CA 56.000 56.000 57.182 -1.182 RESID 91 (L): CB 40.400 40.400 41.832 -1.432 RESID 92 (D): N 115.500 115.500 118.913 -3.413 RESID 92 (D): HA 4.670 4.670 4.533 0.137 RESID 92 (D): C 175.500 175.500 176.215 -0.715 RESID 92 (D): CA 54.100 54.100 56.028 -1.928 RESID 92 (D): CB 41.000 41.000 41.541 -0.541 RESID 93 (D): N 115.000 115.000 118.858 -3.858 RESID 93 (D): HA 5.030 5.030 5.099 -0.069 RESID 93 (D): C 172.800 172.800 175.238 -2.438 RESID 93 (D): CA 50.500 50.500 51.715 -1.215 RESID 93 (D): CB 41.900 41.900 43.210 -1.310 RESID 94 (P): HA 4.270 4.270 4.355 -0.085 RESID 94 (P): C 179.300 179.300 178.478 0.822 RESID 94 (P): CA 64.100 64.100 65.042 -0.942 RESID 94 (P): CB 31.800 31.800 32.348 -0.548 RESID 95 (E): N 118.600 118.600 118.864 -0.264 RESID 95 (E): HA 4.040 4.040 4.118 -0.078 RESID 95 (E): C 179.500 179.500 179.275 0.225 RESID 95 (E): CA 58.600 58.600 59.263 -0.663 RESID 95 (E): CB 28.600 28.600 28.873 -0.273 RESID 96 (L): N 123.800 123.800 120.287 3.513 RESID 96 (L): HA 3.890 3.890 4.090 -0.200 RESID 96 (L): C 177.200 177.200 178.799 -1.599 RESID 96 (L): CA 57.100 57.100 57.428 -0.329 RESID 96 (L): CB 41.300 41.300 41.752 -0.452 RESID 97 (R): N 117.900 117.900 119.686 -1.786 RESID 97 (R): HA 3.540 3.540 3.864 -0.324 RESID 97 (R): C 176.400 176.400 178.592 -2.192 RESID 97 (R): CA 59.900 59.900 60.217 -0.317 RESID 97 (R): CB 30.400 30.400 30.084 0.316 RESID 98 (Q): N 114.400 114.400 118.081 -3.681 RESID 98 (Q): HA 3.820 3.820 4.097 -0.277 RESID 98 (Q): C 177.500 177.500 178.473 -0.973 RESID 98 (Q): CA 56.900 56.900 58.873 -1.972 RESID 98 (Q): CB 28.000 28.000 28.556 -0.556 RESID 99 (G): N 107.700 107.700 107.889 -0.189 RESID 99 (G): C 176.700 176.700 176.243 0.457 RESID 99 (G): CA 46.500 46.500 47.243 -0.743 RESID 100 (I): N 120.900 120.900 122.171 -1.271 RESID 100 (I): HA 3.980 3.980 4.020 -0.040 RESID 100 (I): C 176.800 176.800 177.274 -0.474 RESID 100 (I): CA 60.500 60.500 60.328 0.172 RESID 100 (I): CB 37.500 37.500 38.047 -0.547 RESID 101 (K): N 124.600 124.600 121.352 3.248 RESID 101 (K): HA 4.080 4.080 4.312 -0.232 RESID 101 (K): C 178.900 178.900 178.412 0.488 RESID 101 (K): CA 58.700 58.700 59.782 -1.082 RESID 101 (K): CB 31.800 31.800 32.246 -0.446 RESID 102 (D): N 118.700 118.700 118.434 0.266 RESID 102 (D): HA 4.250 4.250 4.472 -0.222 RESID 102 (D): C 177.700 177.700 178.936 -1.236 RESID 102 (D): CA 56.200 56.200 56.619 -0.419 RESID 102 (D): CB 39.700 39.700 40.961 -1.261 RESID 103 (Y): N 120.300 120.300 121.096 -0.796 RESID 103 (Y): HA 4.060 4.060 4.209 -0.149 RESID 103 (Y): C 176.600 176.600 177.244 -0.644 RESID 103 (Y): CA 60.500 60.500 60.854 -0.354 RESID 103 (Y): CB 39.900 39.900 38.761 1.139 RESID 104 (S): N 110.900 110.900 114.095 -3.195 RESID 104 (S): HA 3.900 3.900 4.531 -0.631 RESID 104 (S): C 174.600 174.600 174.199 0.401 RESID 104 (S): CA 57.700 57.700 58.671 -0.971 RESID 104 (S): CB 63.900 63.900 64.257 -0.357 RESID 105 (N): N 117.900 117.900 117.056 0.844 RESID 105 (N): HA 4.200 4.200 4.407 -0.207 RESID 105 (N): C 173.200 173.200 173.899 -0.699 RESID 105 (N): CA 53.800 53.800 54.837 -1.038 RESID 105 (N): CB 37.200 37.200 38.102 -0.902 RESID 106 (W): N 120.600 120.600 118.173 2.427 RESID 106 (W): HA 5.080 5.080 5.077 0.003 RESID 106 (W): C 175.400 175.400 174.879 0.521 RESID 106 (W): CA 53.500 53.500 55.127 -1.627 RESID 106 (W): CB 31.000 31.000 31.292 -0.292 RESID 107 (P): HA 4.170 4.170 4.414 -0.244 RESID 107 (P): C 175.900 175.900 176.365 -0.465 RESID 107 (P): CA 63.700 63.700 64.399 -0.699 RESID 107 (P): CB 31.600 31.600 32.387 -0.787 RESID 108 (T): N 110.500 110.500 112.851 -2.351 RESID 108 (T): HA 4.300 4.300 4.558 -0.258 RESID 108 (T): C 171.400 171.400 172.528 -1.128 RESID 108 (T): CA 60.400 60.400 61.849 -1.448 RESID 108 (T): CB 70.400 70.400 69.687 0.713 RESID 109 (I): N 123.100 123.100 123.082 0.018 RESID 109 (I): HA 4.260 4.260 4.599 -0.339 RESID 109 (I): C 175.000 175.000 173.381 1.619 RESID 109 (I): CA 55.900 55.900 56.940 -1.040 RESID 109 (I): CB 40.100 40.100 39.951 0.149 RESID 110 (P): HA 5.340 5.340 4.759 0.581 RESID 110 (P): C 175.600 175.600 175.774 -0.174 RESID 110 (P): CA 61.500 61.500 62.262 -0.762 RESID 110 (P): CB 37.500 37.500 32.275 5.225 RESID 111 (Q): N 114.700 114.700 120.995 -6.295 RESID 111 (Q): HA 4.930 4.930 5.355 -0.425 RESID 111 (Q): C 174.100 174.100 174.591 -0.491 RESID 111 (Q): CA 55.400 55.400 54.731 0.669 RESID 111 (Q): CB 33.900 33.900 33.810 0.090 RESID 112 (V): N 121.000 121.000 119.412 1.588 RESID 112 (V): HA 4.780 4.780 5.230 -0.450 RESID 112 (V): C 172.300 172.300 173.529 -1.229 RESID 112 (V): CA 61.200 61.200 60.239 0.961 RESID 112 (V): CB 33.500 33.500 36.197 -2.697 RESID 113 (Y): N 128.400 128.400 126.009 2.391 RESID 113 (Y): HA 4.970 4.970 5.248 -0.278 RESID 113 (Y): C 173.800 173.800 174.528 -0.728 RESID 113 (Y): CA 56.700 56.700 56.364 0.336 RESID 113 (Y): CB 41.000 41.000 40.527 0.473 RESID 114 (L): N 117.900 117.900 124.412 -6.512 RESID 114 (L): HA 5.330 5.330 5.114 0.216 RESID 114 (L): C 178.300 178.300 177.591 0.709 RESID 114 (L): CA 52.100 52.100 53.869 -1.769 RESID 114 (L): CB 43.300 43.300 43.114 0.186 RESID 115 (N): N 125.000 125.000 122.769 2.231 RESID 115 (N): HA 4.500 4.500 4.421 0.079 RESID 115 (N): C 175.500 175.500 175.431 0.069 RESID 115 (N): CA 52.700 52.700 54.212 -1.512 RESID 115 (N): CB 38.700 38.700 38.183 0.517 RESID 116 (G): N 105.000 105.000 102.700 2.300 RESID 116 (G): C 172.900 172.900 173.725 -0.825 RESID 116 (G): CA 45.100 45.100 45.767 -0.667 RESID 117 (E): N 118.900 118.900 120.277 -1.377 RESID 117 (E): HA 4.750 4.750 4.880 -0.130 RESID 117 (E): C 174.700 174.700 174.899 -0.199 RESID 117 (E): CA 54.000 54.000 54.344 -0.344 RESID 117 (E): CB 31.600 31.600 32.574 -0.974 RESID 118 (F): N 124.400 124.400 125.821 -1.421 RESID 118 (F): HA 3.190 3.190 4.319 -1.129 RESID 118 (F): C 175.500 175.500 174.746 0.754 RESID 118 (F): CA 57.500 57.500 57.797 -0.297 RESID 118 (F): CB 38.100 38.100 39.633 -1.533 RESID 119 (V): N 126.900 126.900 125.490 1.410 RESID 119 (V): HA 3.710 3.710 4.129 -0.419 RESID 119 (V): C 174.200 174.200 174.362 -0.162 RESID 119 (V): CA 61.900 61.900 62.149 -0.249 RESID 119 (V): CB 32.400 32.400 34.795 -2.395 RESID 120 (G): N 101.400 101.400 105.830 -4.430 RESID 120 (G): CA 44.100 44.100 44.994 -0.894 RESID 121 (G): N 106.300 106.300 106.206 0.094 RESID 121 (G): C 173.100 173.100 174.920 -1.820 RESID 121 (G): CA 43.200 43.200 43.563 -0.363 RESID 122 (C): N 119.400 119.400 119.206 0.194 RESID 122 (C): HA 3.660 3.660 4.035 -0.375 RESID 122 (C): C 174.800 174.800 176.152 -1.352 RESID 122 (C): CA 61.800 61.800 62.840 -1.040 RESID 122 (C): CB 26.600 26.600 27.464 -0.864 RESID 123 (D): N 117.700 117.700 119.570 -1.870 RESID 123 (D): HA 4.240 4.240 4.493 -0.253 RESID 123 (D): C 179.100 179.100 177.827 1.273 RESID 123 (D): CA 57.700 57.700 57.057 0.643 RESID 123 (D): CB 39.200 39.200 40.760 -1.560 RESID 124 (I): N 120.700 120.700 120.076 0.624 RESID 124 (I): HA 3.720 3.720 3.780 -0.060 RESID 124 (I): C 177.200 177.200 177.983 -0.783 RESID 124 (I): CA 63.100 63.100 63.102 -0.002 RESID 124 (I): CB 37.000 37.000 37.340 -0.340 RESID 125 (L): N 122.000 122.000 121.995 0.005 RESID 125 (L): HA 3.830 3.830 3.992 -0.162 RESID 125 (L): C 178.800 178.800 178.499 0.301 RESID 125 (L): CA 57.400 57.400 58.440 -1.040 RESID 125 (L): CB 40.800 40.800 41.695 -0.895 RESID 126 (L): N 118.200 118.200 116.073 2.127 RESID 126 (L): HA 3.960 3.960 4.170 -0.210 RESID 126 (L): C 179.100 179.100 178.134 0.966 RESID 126 (L): CA 57.800 57.800 56.972 0.828 RESID 126 (L): CB 40.800 40.800 40.992 -0.192 RESID 127 (Q): N 119.900 119.900 117.769 2.131 RESID 127 (Q): HA 3.970 3.970 4.251 -0.281 RESID 127 (Q): C 178.200 178.200 178.155 0.045 RESID 127 (Q): CA 59.000 59.000 57.942 1.058 RESID 127 (Q): CB 27.900 27.900 28.979 -1.079 RESID 128 (M): N 117.500 117.500 118.784 -1.284 RESID 128 (M): HA 4.360 4.360 4.127 0.233 RESID 128 (M): C 179.600 179.600 178.651 0.949 RESID 128 (M): CA 57.800 57.800 59.018 -1.218 RESID 128 (M): CB 33.500 33.500 32.483 1.017 RESID 129 (H): N 122.300 122.300 119.856 2.444 RESID 129 (H): HA 4.350 4.350 4.352 -0.002 RESID 129 (H): C 177.000 177.000 177.643 -0.643 RESID 129 (H): CA 59.200 59.200 60.003 -0.803 RESID 129 (H): CB 31.100 31.100 29.771 1.329 RESID 130 (Q): N 116.700 116.700 117.092 -0.392 RESID 130 (Q): HA 3.760 3.760 4.062 -0.302 RESID 130 (Q): C 177.600 177.600 177.801 -0.201 RESID 130 (Q): CA 57.800 57.800 57.319 0.481 RESID 130 (Q): CB 28.300 28.300 29.218 -0.918 RESID 131 (N): N 114.200 114.200 117.841 -3.641 RESID 131 (N): HA 4.620 4.620 4.604 0.016 RESID 131 (N): C 176.600 176.600 176.411 0.189 RESID 131 (N): CA 52.300 52.300 53.787 -1.487 RESID 131 (N): CB 38.000 38.000 39.307 -1.308 RESID 132 (G): N 106.600 106.600 106.147 0.453 RESID 132 (G): C 175.300 175.300 174.669 0.631 RESID 132 (G): CA 45.200 45.200 45.054 0.146 RESID 133 (D): N 122.900 122.900 121.447 1.453 RESID 133 (D): HA 4.370 4.370 4.622 -0.252 RESID 133 (D): C 178.700 178.700 177.815 0.885 RESID 133 (D): CA 56.700 56.700 55.709 0.991 RESID 133 (D): CB 40.000 40.000 40.916 -0.916 RESID 134 (L): N 118.900 118.900 118.684 0.216 RESID 134 (L): HA 3.780 3.780 4.047 -0.267 RESID 134 (L): C 177.300 177.300 177.804 -0.504 RESID 134 (L): CA 57.300 57.300 56.946 0.354 RESID 134 (L): CB 40.000 40.000 41.702 -1.702 RESID 135 (V): N 116.600 116.600 118.475 -1.875 RESID 135 (V): HA 3.400 3.400 3.708 -0.308 RESID 135 (V): C 178.300 178.300 178.091 0.209 RESID 135 (V): CA 66.800 66.800 65.463 1.337 RESID 135 (V): CB 31.200 31.200 30.893 0.307 RESID 136 (E): N 118.600 118.600 119.852 -1.252 RESID 136 (E): HA 4.020 4.020 4.012 0.008 RESID 136 (E): C 178.800 178.800 179.076 -0.276 RESID 136 (E): CA 58.000 58.000 59.275 -1.275 RESID 136 (E): CB 28.500 28.500 28.697 -0.197 RESID 137 (E): N 119.500 119.500 119.349 0.151 RESID 137 (E): HA 3.890 3.890 4.094 -0.204 RESID 137 (E): C 179.500 179.500 178.554 0.946 RESID 137 (E): CA 58.000 58.000 58.484 -0.484 RESID 137 (E): CB 28.600 28.600 29.171 -0.571 RESID 138 (L): N 117.400 117.400 119.250 -1.850 RESID 138 (L): HA 3.890 3.890 4.053 -0.163 RESID 138 (L): C 179.200 179.200 178.813 0.387 RESID 138 (L): CA 57.500 57.500 57.362 0.138 RESID 138 (L): CB 39.300 39.300 42.069 -2.768 RESID 139 (K): N 121.100 121.100 119.205 1.895 RESID 139 (K): HA 3.850 3.850 4.044 -0.194 RESID 139 (K): C 180.900 180.900 179.513 1.387 RESID 139 (K): CA 59.600 59.600 59.553 0.047 RESID 139 (K): CB 31.800 31.800 32.361 -0.561 RESID 140 (K): N 119.800 119.800 118.798 1.002 RESID 140 (K): HA 3.940 3.940 4.169 -0.229 RESID 140 (K): C 177.600 177.600 177.217 0.383 RESID 140 (K): CA 58.700 58.700 58.623 0.076 RESID 140 (K): CB 31.900 31.900 32.249 -0.349 RESID 141 (L): N 116.600 116.600 119.372 -2.772 RESID 141 (L): HA 4.320 4.320 4.504 -0.184 RESID 141 (L): C 176.400 176.400 177.475 -1.075 RESID 141 (L): CA 53.600 53.600 54.705 -1.105 RESID 141 (L): CB 42.000 42.000 41.396 0.604 RESID 142 (G): N 107.200 107.200 108.061 -0.861 RESID 142 (G): C 173.900 173.900 174.603 -0.703 RESID 142 (G): CA 45.000 45.000 45.735 -0.735 RESID 143 (I): N 121.600 121.600 121.362 0.238 RESID 143 (I): HA 4.020 4.020 4.084 -0.064 RESID 143 (I): C 173.900 173.900 175.581 -1.681 RESID 143 (I): CA 60.000 60.000 61.020 -1.020 RESID 143 (I): CB 38.700 38.700 38.718 -0.018 RESID 144 (H): N 128.000 128.000 126.767 1.233 RESID 144 (H): HA 4.340 4.340 4.591 -0.251 RESID 144 (H): C 173.800 173.800 174.869 -1.069 RESID 144 (H): CA 54.300 54.300 56.050 -1.750 RESID 144 (H): CB 28.600 28.600 30.445 -1.845 RESID 145 (S): N 121.400 121.400 123.353 -1.953 RESID 145 (S): HA 4.470 4.470 4.540 -0.070 RESID 145 (S): CA 57.800 57.800 58.248 -0.448 RESID 145 (S): CB 62.200 62.200 63.889 -1.689 RESID 146 (A): N 130.100 130.100 131.128 -1.028 RESID 146 (A): HA 4.180 4.180 4.166 0.014 RESID 146 (A): C 178.100 178.100 179.250 -1.150 RESID 146 (A): CA 52.900 52.900 54.730 -1.830 RESID 146 (A): CB 17.700 17.700 18.870 -1.170 RESID 147 (L): N 117.800 117.800 117.401 0.399 RESID 147 (L): HA 4.060 4.060 4.001 0.059 RESID 147 (L): C 177.700 177.700 179.074 -1.374 RESID 147 (L): CA 55.100 55.100 56.051 -0.951 RESID 147 (L): CB 40.400 40.400 41.065 -0.665 RESID 148 (L): N 120.100 120.100 121.223 -1.123 RESID 148 (L): HA 4.180 4.180 3.991 0.189 RESID 148 (L): C 176.500 176.500 178.239 -1.739 RESID 148 (L): CA 54.700 54.700 58.071 -3.371 RESID 148 (L): CB 42.000 42.000 41.974 0.026 RESID 149 (D): N 121.900 121.900 116.738 5.162 RESID 149 (D): HA 4.600 4.600 4.747 -0.147 RESID 149 (D): C 174.800 174.800 175.602 -0.802 RESID 149 (D): CA 53.900 53.900 54.040 -0.140 RESID 149 (D): CB 40.600 40.600 41.192 -0.592 N HA C CA CB H RESID 3 (F): -0.100 0.109 -2.474 0.134 -0.441 ----- RESID 4 (T): 3.143 0.017 -1.494 -3.765 0.083 ----- RESID 36 (A): 1.955 -0.127 0.029 -0.611 -0.492 ----- RESID 37 (G): 2.985 ----- -0.698 -0.270 ----- ----- RESID 38 (G): 0.456 ----- 0.450 0.543 ----- ----- RESID 39 (G): 1.131 ----- -0.493 0.555 ----- ----- RESID 40 (G): -7.052 ----- 0.152 0.021 ----- ----- RESID 41 (S): 2.614 0.187 -0.926 -0.747 -0.171 ----- RESID 42 (A): -0.287 -0.221 -0.279 -0.272 -1.155 ----- RESID 43 (E): -0.436 -0.091 -0.115 -0.091 -0.132 ----- RESID 44 (Q): -2.154 -0.319 0.115 -0.459 -0.603 ----- RESID 45 (L): 1.362 -0.287 -1.618 -1.304 -1.095 ----- RESID 46 (D): -1.347 -0.286 -0.875 -0.713 0.886 ----- RESID 47 (A): -5.114 -0.274 1.735 -0.065 -1.432 ----- RESID 48 (L): -0.501 -0.141 0.998 -0.080 -0.692 ----- RESID 49 (V): -2.297 0.107 -1.307 -1.032 -0.012 ----- RESID 50 (K): -2.243 -0.234 0.804 0.806 1.169 ----- RESID 51 (K): -0.319 -0.258 -2.091 -0.055 -0.416 ----- RESID 52 (D): -2.477 0.118 -1.225 -1.039 1.661 ----- RESID 53 (K): 1.264 -0.443 -0.464 3.002 -0.368 ----- RESID 54 (V): -0.840 -0.033 -0.337 -0.392 -0.145 ----- RESID 55 (V): 0.561 0.323 -1.013 -0.463 3.771 ----- RESID 56 (V): -8.437 0.448 -1.395 -2.981 0.414 ----- RESID 57 (F): -1.935 0.014 0.846 -0.830 -1.052 ----- RESID 58 (L): 0.408 -0.241 -0.056 -0.987 -0.067 ----- RESID 59 (K): -3.469 -0.028 -0.778 -0.522 0.684 ----- RESID 60 (G): 5.056 ----- -2.041 -1.727 ----- ----- RESID 61 (T): -2.358 -0.302 -0.224 -0.688 -2.042 ----- RESID 62 (P): ----- -0.511 -0.188 0.069 -1.039 ----- RESID 63 (E): -4.334 -0.383 -0.489 0.882 0.176 ----- RESID 64 (Q): -1.580 -0.316 -1.977 -0.225 -0.944 ----- RESID 65 (P): ----- 0.156 0.995 -0.496 -0.478 ----- RESID 66 (Q): -3.977 0.380 -1.318 -2.982 0.068 ----- RESID 67 (C): -1.810 -0.003 1.683 -0.107 3.002 ----- RESID 68 (G): ----- ----- 0.764 -0.756 ----- ----- RESID 69 (F): 3.965 0.286 1.461 3.462 1.138 ----- RESID 70 (S): 6.956 -0.060 ----- 2.146 -0.917 ----- RESID 71 (N): -2.186 -0.409 -0.533 1.394 0.325 ----- RESID 72 (A): -2.207 -0.104 0.221 -0.148 -0.363 ----- RESID 73 (V): 0.392 -0.311 -1.116 0.093 -0.152 ----- RESID 74 (V): -2.742 -0.264 0.790 -0.616 -0.232 ----- RESID 75 (Q): -0.915 -0.041 -0.399 -1.457 -1.297 ----- RESID 76 (I): 0.381 -0.164 -0.795 -0.527 -0.778 ----- RESID 77 (L): -2.530 -0.215 -0.676 -0.554 -2.094 ----- RESID 78 (R): -0.534 -0.022 1.819 -0.232 -0.538 ----- RESID 79 (L): 3.748 -0.167 -0.352 0.281 -0.424 ----- RESID 80 (H): -1.830 -0.436 -0.561 0.321 1.477 ----- RESID 81 (G): 4.616 ----- 0.305 -0.097 ----- ----- RESID 82 (V): -2.848 -0.583 -0.394 -0.100 -1.981 ----- RESID 83 (R): 2.019 0.058 0.203 -0.261 0.123 ----- RESID 84 (D): -1.638 0.066 -0.946 -0.512 -0.794 ----- RESID 85 (Y): 0.851 -0.038 -2.518 -1.463 0.343 ----- RESID 86 (A): 1.574 -0.428 -1.472 0.084 0.072 ----- RESID 87 (A): -5.175 0.575 -0.580 -1.994 2.121 ----- RESID 88 (Y): -3.373 0.249 -0.594 -0.956 1.453 ----- RESID 89 (N): -1.666 -0.074 1.556 -1.252 -0.840 ----- RESID 90 (V): -4.297 -0.056 1.256 -0.629 -0.229 ----- RESID 91 (L): -1.173 -0.188 -1.186 -1.182 -1.432 ----- RESID 92 (D): -3.413 0.137 -0.715 -1.928 -0.541 ----- RESID 93 (D): -3.858 -0.069 -2.438 -1.215 -1.310 ----- RESID 94 (P): ----- -0.085 0.822 -0.942 -0.548 ----- RESID 95 (E): -0.264 -0.078 0.225 -0.663 -0.273 ----- RESID 96 (L): 3.513 -0.200 -1.599 -0.329 -0.452 ----- RESID 97 (R): -1.786 -0.324 -2.192 -0.317 0.316 ----- RESID 98 (Q): -3.681 -0.277 -0.973 -1.972 -0.556 ----- RESID 99 (G): -0.189 ----- 0.457 -0.743 ----- ----- RESID 100 (I): -1.271 -0.040 -0.474 0.172 -0.547 ----- RESID 101 (K): 3.248 -0.232 0.488 -1.082 -0.446 ----- RESID 102 (D): 0.266 -0.222 -1.236 -0.419 -1.261 ----- RESID 103 (Y): -0.796 -0.149 -0.644 -0.354 1.139 ----- RESID 104 (S): -3.195 -0.631 0.401 -0.971 -0.357 ----- RESID 105 (N): 0.844 -0.207 -0.699 -1.038 -0.902 ----- RESID 106 (W): 2.427 0.003 0.521 -1.627 -0.292 ----- RESID 107 (P): ----- -0.244 -0.465 -0.699 -0.787 ----- RESID 108 (T): -2.351 -0.258 -1.128 -1.448 0.713 ----- RESID 109 (I): 0.018 -0.339 1.619 -1.040 0.149 ----- RESID 110 (P): ----- 0.581 -0.174 -0.762 5.225 ----- RESID 111 (Q): -6.295 -0.425 -0.491 0.669 0.090 ----- RESID 112 (V): 1.588 -0.450 -1.229 0.961 -2.697 ----- RESID 113 (Y): 2.391 -0.278 -0.728 0.336 0.473 ----- RESID 114 (L): -6.512 0.216 0.709 -1.769 0.186 ----- RESID 115 (N): 2.231 0.079 0.069 -1.512 0.517 ----- RESID 116 (G): 2.300 ----- -0.825 -0.667 ----- ----- RESID 117 (E): -1.377 -0.130 -0.199 -0.344 -0.974 ----- RESID 118 (F): -1.421 -1.129 0.754 -0.297 -1.533 ----- RESID 119 (V): 1.410 -0.419 -0.162 -0.249 -2.395 ----- RESID 120 (G): -4.430 ----- ----- -0.894 ----- ----- RESID 121 (G): 0.094 ----- -1.820 -0.363 ----- ----- RESID 122 (C): 0.194 -0.375 -1.352 -1.040 -0.864 ----- RESID 123 (D): -1.870 -0.253 1.273 0.643 -1.560 ----- RESID 124 (I): 0.624 -0.060 -0.783 -0.002 -0.340 ----- RESID 125 (L): 0.005 -0.162 0.301 -1.040 -0.895 ----- RESID 126 (L): 2.127 -0.210 0.966 0.828 -0.192 ----- RESID 127 (Q): 2.131 -0.281 0.045 1.058 -1.079 ----- RESID 128 (M): -1.284 0.233 0.949 -1.218 1.017 ----- RESID 129 (H): 2.444 -0.002 -0.643 -0.803 1.329 ----- RESID 130 (Q): -0.392 -0.302 -0.201 0.481 -0.918 ----- RESID 131 (N): -3.641 0.016 0.189 -1.487 -1.308 ----- RESID 132 (G): 0.453 ----- 0.631 0.146 ----- ----- RESID 133 (D): 1.453 -0.252 0.885 0.991 -0.916 ----- RESID 134 (L): 0.216 -0.267 -0.504 0.354 -1.702 ----- RESID 135 (V): -1.875 -0.308 0.209 1.337 0.307 ----- RESID 136 (E): -1.252 0.008 -0.276 -1.275 -0.197 ----- RESID 137 (E): 0.151 -0.204 0.946 -0.484 -0.571 ----- RESID 138 (L): -1.850 -0.163 0.387 0.138 -2.768 ----- RESID 139 (K): 1.895 -0.194 1.387 0.047 -0.561 ----- RESID 140 (K): 1.002 -0.229 0.383 0.076 -0.349 ----- RESID 141 (L): -2.772 -0.184 -1.075 -1.105 0.604 ----- RESID 142 (G): -0.861 ----- -0.703 -0.735 ----- ----- RESID 143 (I): 0.238 -0.064 -1.681 -1.020 -0.018 ----- RESID 144 (H): 1.233 -0.251 -1.069 -1.750 -1.845 ----- RESID 145 (S): -1.953 -0.070 ----- -0.448 -1.689 ----- RESID 146 (A): -1.028 0.014 -1.150 -1.830 -1.170 ----- RESID 147 (L): 0.399 0.059 -1.374 -0.951 -0.665 ----- RESID 148 (L): -1.123 0.189 -1.739 -3.371 0.026 ----- RESID 149 (D): 5.162 -0.147 -0.802 -0.140 -0.592 ----- DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 110 Average Difference: 0.558 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 117 Average Difference: 0.128 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 114 Average Difference: 0.330 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 117 Average Difference: 0.480 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 104 Average Difference: 0.294 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.278 0.082 RESID 2 (S): C 173.800 173.800 174.285 -0.485 RESID 2 (S): CA 58.000 58.000 60.254 -2.254 RESID 2 (S): CB 63.100 63.100 62.504 0.596 RESID 3 (F): N 122.000 122.000 113.465 8.535 RESID 3 (F): HA 4.610 4.610 4.168 0.442 RESID 3 (F): C 175.300 175.300 176.998 -1.698 RESID 3 (F): CA 57.300 57.300 59.601 -2.301 RESID 3 (F): CB 39.300 39.300 36.695 2.605 RESID 4 (T): N 116.900 116.900 110.217 6.683 RESID 4 (T): HA 4.180 4.180 4.427 -0.247 RESID 4 (T): C 173.800 173.800 174.867 -1.067 RESID 4 (T): CA 61.000 61.000 63.344 -2.344 RESID 4 (T): CB 69.300 69.300 70.028 -0.729 RESID 36 (A): N 123.600 123.600 122.098 1.502 RESID 36 (A): HA 4.230 4.230 4.095 0.135 RESID 36 (A): C 178.100 178.100 176.266 1.834 RESID 36 (A): CA 52.000 52.000 52.761 -0.761 RESID 36 (A): CB 18.700 18.700 18.836 -0.136 RESID 37 (G): N 108.200 108.200 102.977 5.223 RESID 37 (G): C 174.500 174.500 172.711 1.789 RESID 37 (G): CA 44.800 44.800 45.211 -0.411 RESID 38 (G): N 108.200 108.200 105.824 2.376 RESID 38 (G): C 174.500 174.500 174.041 0.459 RESID 38 (G): CA 44.700 44.700 45.633 -0.933 RESID 39 (G): N 108.600 108.600 109.153 -0.553 RESID 39 (G): C 174.100 174.100 174.690 -0.590 RESID 39 (G): CA 44.800 44.800 44.913 -0.113 RESID 40 (G): N 107.700 107.700 111.287 -3.587 RESID 40 (G): C 174.100 174.100 174.018 0.082 RESID 40 (G): CA 44.700 44.700 44.423 0.277 RESID 41 (S): N 115.700 115.700 113.674 2.026 RESID 41 (S): HA 4.220 4.220 4.195 0.025 RESID 41 (S): C 174.800 174.800 175.443 -0.643 RESID 41 (S): CA 58.400 58.400 57.939 0.461 RESID 41 (S): CB 63.100 63.100 63.730 -0.630 RESID 42 (A): N 124.700 124.700 123.390 1.310 RESID 42 (A): HA 3.950 3.950 4.236 -0.286 RESID 42 (A): C 178.800 178.800 179.121 -0.321 RESID 42 (A): CA 54.700 54.700 54.993 -0.293 RESID 42 (A): CB 17.700 17.700 18.848 -1.148 RESID 43 (E): N 116.700 116.700 116.777 -0.077 RESID 43 (E): HA 3.950 3.950 4.036 -0.086 RESID 43 (E): C 178.800 178.800 177.921 0.879 RESID 43 (E): CA 58.500 58.500 58.117 0.383 RESID 43 (E): CB 28.600 28.600 28.751 -0.151 RESID 44 (Q): N 119.400 119.400 120.062 -0.662 RESID 44 (Q): HA 3.970 3.970 4.150 -0.180 RESID 44 (Q): C 178.200 178.200 178.005 0.195 RESID 44 (Q): CA 57.600 57.600 58.171 -0.571 RESID 44 (Q): CB 28.100 28.100 28.787 -0.687 RESID 45 (L): N 121.700 121.700 120.501 1.199 RESID 45 (L): HA 3.570 3.570 3.751 -0.181 RESID 45 (L): C 177.300 177.300 178.637 -1.337 RESID 45 (L): CA 56.500 56.500 58.017 -1.516 RESID 45 (L): CB 39.500 39.500 40.353 -0.853 RESID 46 (D): N 118.000 118.000 118.881 -0.881 RESID 46 (D): HA 4.030 4.030 4.343 -0.313 RESID 46 (D): C 176.800 176.800 177.964 -1.164 RESID 46 (D): CA 56.600 56.600 57.717 -1.117 RESID 46 (D): CB 41.600 41.600 41.075 0.525 RESID 47 (A): N 116.100 116.100 122.393 -6.293 RESID 47 (A): HA 3.890 3.890 4.250 -0.360 RESID 47 (A): C 180.300 180.300 179.344 0.956 RESID 47 (A): CA 54.000 54.000 54.555 -0.555 RESID 47 (A): CB 17.400 17.400 18.518 -1.118 RESID 48 (L): N 117.800 117.800 118.377 -0.577 RESID 48 (L): HA 3.840 3.840 4.015 -0.175 RESID 48 (L): C 180.100 180.100 179.291 0.809 RESID 48 (L): CA 57.400 57.400 57.392 0.008 RESID 48 (L): CB 41.900 41.900 42.346 -0.446 RESID 49 (V): N 112.100 112.100 113.864 -1.764 RESID 49 (V): HA 3.880 3.880 3.866 0.014 RESID 49 (V): C 176.000 176.000 177.066 -1.066 RESID 49 (V): CA 64.200 64.200 65.109 -0.909 RESID 49 (V): CB 31.000 31.000 30.605 0.395 RESID 50 (K): N 115.400 115.400 118.576 -3.176 RESID 50 (K): HA 4.160 4.160 4.528 -0.368 RESID 50 (K): C 177.900 177.900 177.245 0.655 RESID 50 (K): CA 56.200 56.200 55.202 0.998 RESID 50 (K): CB 32.400 32.400 31.689 0.711 RESID 51 (K): N 119.000 119.000 119.343 -0.343 RESID 51 (K): HA 3.920 3.920 4.277 -0.357 RESID 51 (K): C 174.700 174.700 176.100 -1.400 RESID 51 (K): CA 58.000 58.000 57.458 0.542 RESID 51 (K): CB 32.300 32.300 32.945 -0.645 RESID 52 (D): N 113.400 113.400 116.610 -3.210 RESID 52 (D): HA 4.990 4.990 4.832 0.158 RESID 52 (D): C 174.400 174.400 174.910 -0.510 RESID 52 (D): CA 51.800 51.800 52.525 -0.725 RESID 52 (D): CB 45.600 45.600 43.838 1.762 RESID 53 (K): N 119.500 119.500 118.137 1.363 RESID 53 (K): HA 4.010 4.010 4.443 -0.433 RESID 53 (K): C 176.100 176.100 176.486 -0.386 RESID 53 (K): CA 59.800 59.800 56.929 2.871 RESID 53 (K): CB 32.600 32.600 32.928 -0.328 RESID 54 (V): N 117.700 117.700 120.043 -2.343 RESID 54 (V): HA 4.620 4.620 4.703 -0.083 RESID 54 (V): C 173.700 173.700 174.343 -0.643 RESID 54 (V): CA 60.900 60.900 61.734 -0.834 RESID 54 (V): CB 32.300 32.300 32.172 0.128 RESID 55 (V): N 127.100 127.100 127.485 -0.385 RESID 55 (V): HA 4.950 4.950 4.571 0.379 RESID 55 (V): C 174.400 174.400 175.202 -0.802 RESID 55 (V): CA 60.600 60.600 62.144 -1.544 RESID 55 (V): CB 35.200 35.200 32.044 3.156 RESID 56 (V): N 119.700 119.700 128.303 -8.603 RESID 56 (V): HA 5.440 5.440 5.103 0.337 RESID 56 (V): C 173.400 173.400 174.854 -1.454 RESID 56 (V): CA 58.000 58.000 61.423 -3.423 RESID 56 (V): CB 34.800 34.800 34.348 0.452 RESID 57 (F): N 122.400 122.400 124.059 -1.659 RESID 57 (F): HA 5.210 5.210 5.311 -0.101 RESID 57 (F): C 174.800 174.800 174.094 0.706 RESID 57 (F): CA 56.400 56.400 57.365 -0.965 RESID 57 (F): CB 40.700 40.700 41.940 -1.240 RESID 58 (L): N 120.500 120.500 120.620 -0.120 RESID 58 (L): HA 4.700 4.700 5.015 -0.315 RESID 58 (L): C 175.500 175.500 175.673 -0.173 RESID 58 (L): CA 53.000 53.000 53.710 -0.710 RESID 58 (L): CB 45.100 45.100 45.173 -0.073 RESID 59 (K): N 117.800 117.800 121.110 -3.310 RESID 59 (K): HA 4.350 4.350 4.406 -0.056 RESID 59 (K): C 175.200 175.200 176.013 -0.813 RESID 59 (K): CA 56.100 56.100 56.444 -0.344 RESID 59 (K): CB 31.300 31.300 30.662 0.638 RESID 60 (G): N 114.800 114.800 110.046 4.754 RESID 60 (G): C 170.300 170.300 172.474 -2.174 RESID 60 (G): CA 43.900 43.900 45.763 -1.863 RESID 61 (T): N 107.800 107.800 111.090 -3.290 RESID 61 (T): HA 4.740 4.740 5.005 -0.265 RESID 61 (T): C 173.100 173.100 174.427 -1.327 RESID 61 (T): CA 57.400 57.400 59.045 -1.645 RESID 61 (T): CB 68.800 68.800 70.616 -1.816 RESID 62 (P): HA 3.970 3.970 4.444 -0.474 RESID 62 (P): C 177.200 177.200 176.825 0.375 RESID 62 (P): CA 64.900 64.900 64.372 0.528 RESID 62 (P): CB 31.100 31.100 32.330 -1.230 RESID 63 (E): N 111.900 111.900 114.881 -2.981 RESID 63 (E): HA 3.940 3.940 4.358 -0.418 RESID 63 (E): C 176.500 176.500 176.710 -0.210 RESID 63 (E): CA 58.100 58.100 56.442 1.658 RESID 63 (E): CB 29.200 29.200 29.744 -0.544 RESID 64 (Q): N 117.700 117.700 119.774 -2.074 RESID 64 (Q): HA 4.480 4.480 4.779 -0.299 RESID 64 (Q): C 171.500 171.500 173.398 -1.898 RESID 64 (Q): CA 52.400 52.400 52.472 -0.072 RESID 64 (Q): CB 29.100 29.100 30.991 -1.891 RESID 65 (P): HA 4.550 4.550 4.590 -0.040 RESID 65 (P): C 177.900 177.900 177.644 0.256 RESID 65 (P): CA 63.000 63.000 62.805 0.195 RESID 65 (P): CB 31.700 31.700 31.910 -0.210 RESID 66 (Q): N 119.700 119.700 124.725 -5.025 RESID 66 (Q): HA 4.500 4.500 3.921 0.579 RESID 66 (Q): C 174.400 174.400 176.041 -1.641 RESID 66 (Q): CA 54.600 54.600 57.881 -3.281 RESID 66 (Q): CB 29.100 29.100 28.597 0.503 RESID 67 (C): N 116.700 116.700 115.452 1.248 RESID 67 (C): HA 4.700 4.700 4.584 0.116 RESID 67 (C): C 176.500 176.500 174.603 1.897 RESID 67 (C): CA 58.700 58.700 57.680 1.020 RESID 67 (C): CB 32.800 32.800 28.588 4.212 RESID 68 (G): C 176.500 176.500 175.051 1.449 RESID 68 (G): CA 45.900 45.900 45.553 0.347 RESID 69 (F): N 125.800 125.800 115.559 10.241 RESID 69 (F): HA 4.710 4.710 4.033 0.677 RESID 69 (F): C 178.300 178.300 176.273 2.027 RESID 69 (F): CA 59.900 59.900 59.190 0.710 RESID 69 (F): CB 37.900 37.900 37.751 0.150 RESID 70 (S): N 124.200 124.200 115.711 8.489 RESID 70 (S): HA 3.980 3.980 4.252 -0.272 RESID 70 (S): CA 63.800 63.800 61.573 2.227 RESID 70 (S): CB 62.000 62.000 63.297 -1.297 RESID 71 (N): N 118.500 118.500 120.217 -1.717 RESID 71 (N): HA 4.150 4.150 4.523 -0.373 RESID 71 (N): C 175.800 175.800 176.571 -0.771 RESID 71 (N): CA 56.400 56.400 55.376 1.024 RESID 71 (N): CB 38.800 38.800 38.137 0.663 RESID 72 (A): N 119.900 119.900 122.732 -2.832 RESID 72 (A): HA 3.980 3.980 4.019 -0.039 RESID 72 (A): C 179.700 179.700 179.477 0.223 RESID 72 (A): CA 54.800 54.800 54.729 0.071 RESID 72 (A): CB 17.700 17.700 18.097 -0.397 RESID 73 (V): N 115.700 115.700 113.768 1.932 RESID 73 (V): HA 3.340 3.340 3.607 -0.267 RESID 73 (V): C 176.300 176.300 177.385 -1.085 RESID 73 (V): CA 66.200 66.200 65.673 0.527 RESID 73 (V): CB 31.100 31.100 31.670 -0.570 RESID 74 (V): N 118.100 118.100 120.800 -2.700 RESID 74 (V): HA 3.330 3.330 3.549 -0.219 RESID 74 (V): C 178.800 178.800 178.076 0.724 RESID 74 (V): CA 66.100 66.100 66.170 -0.070 RESID 74 (V): CB 31.100 31.100 31.405 -0.305 RESID 75 (Q): N 119.000 119.000 119.681 -0.681 RESID 75 (Q): HA 3.910 3.910 4.015 -0.105 RESID 75 (Q): C 178.500 178.500 178.707 -0.207 RESID 75 (Q): CA 57.900 57.900 59.045 -1.145 RESID 75 (Q): CB 27.100 27.100 28.301 -1.201 RESID 76 (I): N 120.600 120.600 120.328 0.272 RESID 76 (I): HA 3.320 3.320 3.517 -0.197 RESID 76 (I): C 177.600 177.600 178.228 -0.628 RESID 76 (I): CA 64.700 64.700 64.824 -0.124 RESID 76 (I): CB 36.900 36.900 37.649 -0.749 RESID 77 (L): N 117.800 117.800 119.965 -2.165 RESID 77 (L): HA 3.730 3.730 3.969 -0.239 RESID 77 (L): C 178.400 178.400 179.100 -0.700 RESID 77 (L): CA 58.100 58.100 58.496 -0.396 RESID 77 (L): CB 39.400 39.400 41.574 -2.174 RESID 78 (R): N 118.800 118.800 119.972 -1.172 RESID 78 (R): HA 4.080 4.080 4.258 -0.178 RESID 78 (R): C 180.800 180.800 179.387 1.413 RESID 78 (R): CA 58.900 58.900 59.091 -0.191 RESID 78 (R): CB 29.300 29.300 29.839 -0.539 RESID 79 (L): N 123.200 123.200 121.118 2.082 RESID 79 (L): HA 3.890 3.890 4.079 -0.189 RESID 79 (L): C 178.200 178.200 178.714 -0.514 RESID 79 (L): CA 57.500 57.500 57.506 -0.006 RESID 79 (L): CB 41.500 41.500 41.856 -0.356 RESID 80 (H): N 112.200 112.200 115.238 -3.038 RESID 80 (H): HA 4.100 4.100 4.627 -0.527 RESID 80 (H): C 176.000 176.000 176.530 -0.530 RESID 80 (H): CA 58.000 58.000 57.797 0.203 RESID 80 (H): CB 31.700 31.700 30.222 1.478 RESID 81 (G): N 111.700 111.700 107.777 3.923 RESID 81 (G): C 174.000 174.000 173.780 0.220 RESID 81 (G): CA 45.600 45.600 45.367 0.233 RESID 82 (V): N 120.400 120.400 121.405 -1.005 RESID 82 (V): HA 3.810 3.810 4.495 -0.685 RESID 82 (V): C 174.800 174.800 175.269 -0.469 RESID 82 (V): CA 62.200 62.200 60.945 1.255 RESID 82 (V): CB 29.700 29.700 33.376 -3.675 RESID 83 (R): N 126.600 126.600 124.621 1.979 RESID 83 (R): HA 4.360 4.360 4.418 -0.058 RESID 83 (R): C 176.000 176.000 174.586 1.414 RESID 83 (R): CA 55.600 55.600 55.425 0.175 RESID 83 (R): CB 31.100 31.100 30.767 0.333 RESID 84 (D): N 118.400 118.400 118.825 -0.425 RESID 84 (D): HA 4.550 4.550 4.583 -0.033 RESID 84 (D): C 174.200 174.200 174.825 -0.625 RESID 84 (D): CA 53.000 53.000 53.448 -0.448 RESID 84 (D): CB 40.000 40.000 41.650 -1.650 RESID 85 (Y): N 116.200 116.200 117.927 -1.727 RESID 85 (Y): HA 4.750 4.750 4.810 -0.060 RESID 85 (Y): C 173.100 173.100 175.562 -2.462 RESID 85 (Y): CA 55.000 55.000 56.324 -1.324 RESID 85 (Y): CB 39.200 39.200 38.745 0.455 RESID 86 (A): N 125.000 125.000 123.126 1.874 RESID 86 (A): HA 4.220 4.220 4.574 -0.354 RESID 86 (A): C 174.300 174.300 175.847 -1.547 RESID 86 (A): CA 50.800 50.800 50.776 0.023 RESID 86 (A): CB 20.400 20.400 19.721 0.679 RESID 87 (A): N 124.400 124.400 130.041 -5.641 RESID 87 (A): HA 5.170 5.170 4.554 0.616 RESID 87 (A): C 175.400 175.400 176.126 -0.726 RESID 87 (A): CA 48.900 48.900 50.885 -1.985 RESID 87 (A): CB 21.400 21.400 18.849 2.551 RESID 88 (Y): N 121.100 121.100 124.449 -3.349 RESID 88 (Y): HA 4.490 4.490 4.186 0.304 RESID 88 (Y): C 174.100 174.100 174.830 -0.730 RESID 88 (Y): CA 56.900 56.900 58.185 -1.285 RESID 88 (Y): CB 40.200 40.200 38.451 1.749 RESID 89 (N): N 122.300 122.300 124.035 -1.735 RESID 89 (N): HA 5.190 5.190 5.183 0.007 RESID 89 (N): C 178.000 178.000 176.726 1.274 RESID 89 (N): CA 50.800 50.800 52.502 -1.702 RESID 89 (N): CB 38.000 38.000 38.669 -0.669 RESID 90 (V): N 117.900 117.900 121.990 -4.090 RESID 90 (V): HA 4.180 4.180 4.205 -0.025 RESID 90 (V): C 176.700 176.700 175.454 1.246 RESID 90 (V): CA 62.200 62.200 63.262 -1.062 RESID 90 (V): CB 30.500 30.500 30.830 -0.330 RESID 91 (L): N 118.900 118.900 119.219 -0.319 RESID 91 (L): HA 4.060 4.060 4.338 -0.278 RESID 91 (L): C 177.500 177.500 178.320 -0.820 RESID 91 (L): CA 56.000 56.000 56.395 -0.395 RESID 91 (L): CB 40.400 40.400 42.012 -1.612 RESID 92 (D): N 115.500 115.500 119.989 -4.489 RESID 92 (D): HA 4.670 4.670 4.525 0.145 RESID 92 (D): C 175.500 175.500 176.045 -0.545 RESID 92 (D): CA 54.100 54.100 56.283 -2.183 RESID 92 (D): CB 41.000 41.000 41.754 -0.754 RESID 93 (D): N 115.000 115.000 117.095 -2.095 RESID 93 (D): HA 5.030 5.030 5.093 -0.063 RESID 93 (D): C 172.800 172.800 174.963 -2.163 RESID 93 (D): CA 50.500 50.500 51.536 -1.036 RESID 93 (D): CB 41.900 41.900 42.752 -0.852 RESID 94 (P): HA 4.270 4.270 4.393 -0.123 RESID 94 (P): C 179.300 179.300 177.902 1.398 RESID 94 (P): CA 64.100 64.100 64.973 -0.873 RESID 94 (P): CB 31.800 31.800 32.365 -0.565 RESID 95 (E): N 118.600 118.600 118.320 0.280 RESID 95 (E): HA 4.040 4.040 4.162 -0.122 RESID 95 (E): C 179.500 179.500 179.043 0.457 RESID 95 (E): CA 58.600 58.600 59.263 -0.663 RESID 95 (E): CB 28.600 28.600 28.701 -0.101 RESID 96 (L): N 123.800 123.800 120.516 3.284 RESID 96 (L): HA 3.890 3.890 4.075 -0.185 RESID 96 (L): C 177.200 177.200 178.968 -1.768 RESID 96 (L): CA 57.100 57.100 57.386 -0.286 RESID 96 (L): CB 41.300 41.300 41.840 -0.541 RESID 97 (R): N 117.900 117.900 119.467 -1.567 RESID 97 (R): HA 3.540 3.540 3.937 -0.397 RESID 97 (R): C 176.400 176.400 178.522 -2.122 RESID 97 (R): CA 59.900 59.900 60.027 -0.127 RESID 97 (R): CB 30.400 30.400 30.043 0.357 RESID 98 (Q): N 114.400 114.400 118.161 -3.761 RESID 98 (Q): HA 3.820 3.820 4.141 -0.321 RESID 98 (Q): C 177.500 177.500 178.355 -0.855 RESID 98 (Q): CA 56.900 56.900 58.981 -2.081 RESID 98 (Q): CB 28.000 28.000 28.584 -0.584 RESID 99 (G): N 107.700 107.700 108.644 -0.944 RESID 99 (G): C 176.700 176.700 176.203 0.497 RESID 99 (G): CA 46.500 46.500 47.388 -0.888 RESID 100 (I): N 120.900 120.900 122.299 -1.399 RESID 100 (I): HA 3.980 3.980 3.906 0.074 RESID 100 (I): C 176.800 176.800 177.553 -0.753 RESID 100 (I): CA 60.500 60.500 60.943 -0.443 RESID 100 (I): CB 37.500 37.500 37.861 -0.360 RESID 101 (K): N 124.600 124.600 121.301 3.299 RESID 101 (K): HA 4.080 4.080 4.267 -0.187 RESID 101 (K): C 178.900 178.900 178.392 0.508 RESID 101 (K): CA 58.700 58.700 59.803 -1.103 RESID 101 (K): CB 31.800 31.800 32.170 -0.370 RESID 102 (D): N 118.700 118.700 118.649 0.051 RESID 102 (D): HA 4.250 4.250 4.440 -0.190 RESID 102 (D): C 177.700 177.700 178.643 -0.943 RESID 102 (D): CA 56.200 56.200 57.037 -0.837 RESID 102 (D): CB 39.700 39.700 41.331 -1.631 RESID 103 (Y): N 120.300 120.300 122.046 -1.746 RESID 103 (Y): HA 4.060 4.060 4.225 -0.165 RESID 103 (Y): C 176.600 176.600 177.309 -0.709 RESID 103 (Y): CA 60.500 60.500 60.711 -0.211 RESID 103 (Y): CB 39.900 39.900 38.824 1.076 RESID 104 (S): N 110.900 110.900 113.838 -2.938 RESID 104 (S): HA 3.900 3.900 4.259 -0.359 RESID 104 (S): C 174.600 174.600 174.863 -0.263 RESID 104 (S): CA 57.700 57.700 58.143 -0.443 RESID 104 (S): CB 63.900 63.900 64.360 -0.460 RESID 105 (N): N 117.900 117.900 117.649 0.251 RESID 105 (N): HA 4.200 4.200 4.319 -0.119 RESID 105 (N): C 173.200 173.200 173.829 -0.629 RESID 105 (N): CA 53.800 53.800 55.256 -1.456 RESID 105 (N): CB 37.200 37.200 37.846 -0.646 RESID 106 (W): N 120.600 120.600 118.676 1.924 RESID 106 (W): HA 5.080 5.080 5.026 0.054 RESID 106 (W): C 175.400 175.400 175.033 0.367 RESID 106 (W): CA 53.500 53.500 55.145 -1.645 RESID 106 (W): CB 31.000 31.000 30.690 0.310 RESID 107 (P): HA 4.170 4.170 4.189 -0.019 RESID 107 (P): C 175.900 175.900 175.859 0.041 RESID 107 (P): CA 63.700 63.700 64.993 -1.293 RESID 107 (P): CB 31.600 31.600 32.103 -0.503 RESID 108 (T): N 110.500 110.500 110.105 0.395 RESID 108 (T): HA 4.300 4.300 4.487 -0.187 RESID 108 (T): C 171.400 171.400 172.535 -1.135 RESID 108 (T): CA 60.400 60.400 61.667 -1.267 RESID 108 (T): CB 70.400 70.400 69.870 0.530 RESID 109 (I): N 123.100 123.100 126.638 -3.538 RESID 109 (I): HA 4.260 4.260 4.570 -0.310 RESID 109 (I): C 175.000 175.000 173.695 1.305 RESID 109 (I): CA 55.900 55.900 57.552 -1.652 RESID 109 (I): CB 40.100 40.100 41.407 -1.307 RESID 110 (P): HA 5.340 5.340 5.104 0.236 RESID 110 (P): C 175.600 175.600 175.370 0.230 RESID 110 (P): CA 61.500 61.500 62.418 -0.918 RESID 110 (P): CB 37.500 37.500 33.570 3.930 RESID 111 (Q): N 114.700 114.700 117.839 -3.139 RESID 111 (Q): HA 4.930 4.930 5.182 -0.252 RESID 111 (Q): C 174.100 174.100 173.457 0.643 RESID 111 (Q): CA 55.400 55.400 54.727 0.673 RESID 111 (Q): CB 33.900 33.900 33.190 0.710 RESID 112 (V): N 121.000 121.000 119.317 1.683 RESID 112 (V): HA 4.780 4.780 5.359 -0.579 RESID 112 (V): C 172.300 172.300 173.468 -1.168 RESID 112 (V): CA 61.200 61.200 60.468 0.732 RESID 112 (V): CB 33.500 33.500 36.368 -2.868 RESID 113 (Y): N 128.400 128.400 126.113 2.287 RESID 113 (Y): HA 4.970 4.970 5.370 -0.400 RESID 113 (Y): C 173.800 173.800 174.515 -0.715 RESID 113 (Y): CA 56.700 56.700 56.448 0.252 RESID 113 (Y): CB 41.000 41.000 41.036 -0.036 RESID 114 (L): N 117.900 117.900 123.757 -5.857 RESID 114 (L): HA 5.330 5.330 5.238 0.092 RESID 114 (L): C 178.300 178.300 177.502 0.798 RESID 114 (L): CA 52.100 52.100 53.743 -1.643 RESID 114 (L): CB 43.300 43.300 43.633 -0.333 RESID 115 (N): N 125.000 125.000 123.209 1.791 RESID 115 (N): HA 4.500 4.500 4.401 0.099 RESID 115 (N): C 175.500 175.500 175.479 0.021 RESID 115 (N): CA 52.700 52.700 54.215 -1.514 RESID 115 (N): CB 38.700 38.700 38.088 0.612 RESID 116 (G): N 105.000 105.000 102.658 2.342 RESID 116 (G): C 172.900 172.900 173.800 -0.900 RESID 116 (G): CA 45.100 45.100 45.710 -0.610 RESID 117 (E): N 118.900 118.900 120.918 -2.018 RESID 117 (E): HA 4.750 4.750 4.760 -0.010 RESID 117 (E): C 174.700 174.700 175.302 -0.602 RESID 117 (E): CA 54.000 54.000 54.575 -0.575 RESID 117 (E): CB 31.600 31.600 32.100 -0.500 RESID 118 (F): N 124.400 124.400 125.506 -1.106 RESID 118 (F): HA 3.190 3.190 4.037 -0.847 RESID 118 (F): C 175.500 175.500 174.686 0.814 RESID 118 (F): CA 57.500 57.500 59.074 -1.574 RESID 118 (F): CB 38.100 38.100 39.422 -1.322 RESID 119 (V): N 126.900 126.900 125.648 1.252 RESID 119 (V): HA 3.710 3.710 3.982 -0.272 RESID 119 (V): C 174.200 174.200 174.374 -0.174 RESID 119 (V): CA 61.900 61.900 61.972 -0.072 RESID 119 (V): CB 32.400 32.400 34.564 -2.164 RESID 120 (G): N 101.400 101.400 105.610 -4.210 RESID 120 (G): CA 44.100 44.100 44.792 -0.692 RESID 121 (G): N 106.300 106.300 106.307 -0.007 RESID 121 (G): C 173.100 173.100 175.145 -2.045 RESID 121 (G): CA 43.200 43.200 43.833 -0.632 RESID 122 (C): N 119.400 119.400 119.515 -0.115 RESID 122 (C): HA 3.660 3.660 4.073 -0.413 RESID 122 (C): C 174.800 174.800 176.051 -1.251 RESID 122 (C): CA 61.800 61.800 62.019 -0.219 RESID 122 (C): CB 26.600 26.600 26.699 -0.099 RESID 123 (D): N 117.700 117.700 118.558 -0.858 RESID 123 (D): HA 4.240 4.240 4.544 -0.304 RESID 123 (D): C 179.100 179.100 177.552 1.548 RESID 123 (D): CA 57.700 57.700 56.378 1.322 RESID 123 (D): CB 39.200 39.200 40.943 -1.743 RESID 124 (I): N 120.700 120.700 119.765 0.935 RESID 124 (I): HA 3.720 3.720 3.955 -0.235 RESID 124 (I): C 177.200 177.200 177.685 -0.485 RESID 124 (I): CA 63.100 63.100 62.298 0.802 RESID 124 (I): CB 37.000 37.000 37.910 -0.910 RESID 125 (L): N 122.000 122.000 122.172 -0.172 RESID 125 (L): HA 3.830 3.830 3.934 -0.104 RESID 125 (L): C 178.800 178.800 178.293 0.507 RESID 125 (L): CA 57.400 57.400 58.362 -0.962 RESID 125 (L): CB 40.800 40.800 41.599 -0.799 RESID 126 (L): N 118.200 118.200 118.194 0.006 RESID 126 (L): HA 3.960 3.960 3.898 0.062 RESID 126 (L): C 179.100 179.100 178.730 0.370 RESID 126 (L): CA 57.800 57.800 58.177 -0.377 RESID 126 (L): CB 40.800 40.800 40.725 0.075 RESID 127 (Q): N 119.900 119.900 117.518 2.382 RESID 127 (Q): HA 3.970 3.970 3.988 -0.018 RESID 127 (Q): C 178.200 178.200 178.949 -0.749 RESID 127 (Q): CA 59.000 59.000 58.536 0.464 RESID 127 (Q): CB 27.900 27.900 28.286 -0.386 RESID 128 (M): N 117.500 117.500 117.562 -0.062 RESID 128 (M): HA 4.360 4.360 4.190 0.170 RESID 128 (M): C 179.600 179.600 178.580 1.020 RESID 128 (M): CA 57.800 57.800 58.535 -0.735 RESID 128 (M): CB 33.500 33.500 32.476 1.024 RESID 129 (H): N 122.300 122.300 120.509 1.791 RESID 129 (H): HA 4.350 4.350 4.341 0.009 RESID 129 (H): C 177.000 177.000 177.727 -0.727 RESID 129 (H): CA 59.200 59.200 60.019 -0.819 RESID 129 (H): CB 31.100 31.100 29.831 1.269 RESID 130 (Q): N 116.700 116.700 116.851 -0.151 RESID 130 (Q): HA 3.760 3.760 4.093 -0.333 RESID 130 (Q): C 177.600 177.600 177.514 0.086 RESID 130 (Q): CA 57.800 57.800 57.333 0.467 RESID 130 (Q): CB 28.300 28.300 29.118 -0.818 RESID 131 (N): N 114.200 114.200 117.786 -3.586 RESID 131 (N): HA 4.620 4.620 4.637 -0.017 RESID 131 (N): C 176.600 176.600 176.222 0.378 RESID 131 (N): CA 52.300 52.300 53.390 -1.090 RESID 131 (N): CB 38.000 38.000 39.393 -1.393 RESID 132 (G): N 106.600 106.600 106.598 0.002 RESID 132 (G): C 175.300 175.300 174.927 0.373 RESID 132 (G): CA 45.200 45.200 45.250 -0.050 RESID 133 (D): N 122.900 122.900 121.489 1.411 RESID 133 (D): HA 4.370 4.370 4.631 -0.261 RESID 133 (D): C 178.700 178.700 177.568 1.132 RESID 133 (D): CA 56.700 56.700 55.541 1.159 RESID 133 (D): CB 40.000 40.000 40.605 -0.605 RESID 134 (L): N 118.900 118.900 119.127 -0.227 RESID 134 (L): HA 3.780 3.780 4.096 -0.316 RESID 134 (L): C 177.300 177.300 177.719 -0.419 RESID 134 (L): CA 57.300 57.300 56.938 0.362 RESID 134 (L): CB 40.000 40.000 41.675 -1.675 RESID 135 (V): N 116.600 116.600 118.889 -2.289 RESID 135 (V): HA 3.400 3.400 3.697 -0.297 RESID 135 (V): C 178.300 178.300 177.642 0.658 RESID 135 (V): CA 66.800 66.800 65.017 1.783 RESID 135 (V): CB 31.200 31.200 30.807 0.393 RESID 136 (E): N 118.600 118.600 121.006 -2.406 RESID 136 (E): HA 4.020 4.020 3.826 0.194 RESID 136 (E): C 178.800 178.800 178.560 0.240 RESID 136 (E): CA 58.000 58.000 60.145 -2.144 RESID 136 (E): CB 28.500 28.500 29.146 -0.646 RESID 137 (E): N 119.500 119.500 119.385 0.115 RESID 137 (E): HA 3.890 3.890 4.067 -0.177 RESID 137 (E): C 179.500 179.500 178.981 0.519 RESID 137 (E): CA 58.000 58.000 58.828 -0.828 RESID 137 (E): CB 28.600 28.600 29.460 -0.860 RESID 138 (L): N 117.400 117.400 120.036 -2.636 RESID 138 (L): HA 3.890 3.890 3.912 -0.022 RESID 138 (L): C 179.200 179.200 179.059 0.141 RESID 138 (L): CA 57.500 57.500 57.862 -0.362 RESID 138 (L): CB 39.300 39.300 41.764 -2.463 RESID 139 (K): N 121.100 121.100 118.766 2.334 RESID 139 (K): HA 3.850 3.850 4.109 -0.259 RESID 139 (K): C 180.900 180.900 179.827 1.073 RESID 139 (K): CA 59.600 59.600 59.218 0.382 RESID 139 (K): CB 31.800 31.800 32.170 -0.370 RESID 140 (K): N 119.800 119.800 121.054 -1.254 RESID 140 (K): HA 3.940 3.940 4.066 -0.126 RESID 140 (K): C 177.600 177.600 178.289 -0.689 RESID 140 (K): CA 58.700 58.700 58.901 -0.201 RESID 140 (K): CB 31.900 31.900 32.228 -0.329 RESID 141 (L): N 116.600 116.600 117.942 -1.342 RESID 141 (L): HA 4.320 4.320 4.266 0.054 RESID 141 (L): C 176.400 176.400 177.649 -1.249 RESID 141 (L): CA 53.600 53.600 55.111 -1.511 RESID 141 (L): CB 42.000 42.000 42.129 -0.129 RESID 142 (G): N 107.200 107.200 107.184 0.016 RESID 142 (G): C 173.900 173.900 174.912 -1.012 RESID 142 (G): CA 45.000 45.000 45.714 -0.714 RESID 143 (I): N 121.600 121.600 120.713 0.887 RESID 143 (I): HA 4.020 4.020 4.034 -0.014 RESID 143 (I): C 173.900 173.900 175.732 -1.832 RESID 143 (I): CA 60.000 60.000 61.429 -1.429 RESID 143 (I): CB 38.700 38.700 38.764 -0.064 RESID 144 (H): N 128.000 128.000 126.332 1.668 RESID 144 (H): HA 4.340 4.340 4.611 -0.271 RESID 144 (H): C 173.800 173.800 174.490 -0.690 RESID 144 (H): CA 54.300 54.300 55.411 -1.111 RESID 144 (H): CB 28.600 28.600 30.016 -1.416 RESID 145 (S): N 121.400 121.400 123.302 -1.902 RESID 145 (S): HA 4.470 4.470 4.572 -0.102 RESID 145 (S): CA 57.800 57.800 58.451 -0.651 RESID 145 (S): CB 62.200 62.200 64.281 -2.081 RESID 146 (A): N 130.100 130.100 130.339 -0.239 RESID 146 (A): HA 4.180 4.180 4.360 -0.180 RESID 146 (A): C 178.100 178.100 178.682 -0.582 RESID 146 (A): CA 52.900 52.900 54.012 -1.112 RESID 146 (A): CB 17.700 17.700 19.012 -1.312 RESID 147 (L): N 117.800 117.800 117.836 -0.036 RESID 147 (L): HA 4.060 4.060 4.221 -0.161 RESID 147 (L): C 177.700 177.700 178.136 -0.436 RESID 147 (L): CA 55.100 55.100 55.069 0.031 RESID 147 (L): CB 40.400 40.400 41.247 -0.847 RESID 148 (L): N 120.100 120.100 120.773 -0.673 RESID 148 (L): HA 4.180 4.180 3.944 0.236 RESID 148 (L): C 176.500 176.500 177.759 -1.259 RESID 148 (L): CA 54.700 54.700 57.657 -2.957 RESID 148 (L): CB 42.000 42.000 41.938 0.062 RESID 149 (D): N 121.900 121.900 117.658 4.242 RESID 149 (D): HA 4.600 4.600 4.729 -0.129 RESID 149 (D): C 174.800 174.800 176.169 -1.369 RESID 149 (D): CA 53.900 53.900 53.650 0.250 RESID 149 (D): CB 40.600 40.600 41.156 -0.556 N HA C CA CB H RESID 3 (F): 8.535 0.442 -1.698 -2.301 2.605 ----- RESID 4 (T): 6.683 -0.247 -1.067 -2.344 -0.729 ----- RESID 36 (A): 1.502 0.135 1.834 -0.761 -0.136 ----- RESID 37 (G): 5.223 ----- 1.789 -0.411 ----- ----- RESID 38 (G): 2.376 ----- 0.459 -0.933 ----- ----- RESID 39 (G): -0.553 ----- -0.590 -0.113 ----- ----- RESID 40 (G): -3.587 ----- 0.082 0.277 ----- ----- RESID 41 (S): 2.026 0.025 -0.643 0.461 -0.630 ----- RESID 42 (A): 1.310 -0.286 -0.321 -0.293 -1.148 ----- RESID 43 (E): -0.077 -0.086 0.879 0.383 -0.151 ----- RESID 44 (Q): -0.662 -0.180 0.195 -0.571 -0.687 ----- RESID 45 (L): 1.199 -0.181 -1.337 -1.516 -0.853 ----- RESID 46 (D): -0.881 -0.313 -1.164 -1.117 0.525 ----- RESID 47 (A): -6.293 -0.360 0.956 -0.555 -1.118 ----- RESID 48 (L): -0.577 -0.175 0.809 0.008 -0.446 ----- RESID 49 (V): -1.764 0.014 -1.066 -0.909 0.395 ----- RESID 50 (K): -3.176 -0.368 0.655 0.998 0.711 ----- RESID 51 (K): -0.343 -0.357 -1.400 0.542 -0.645 ----- RESID 52 (D): -3.210 0.158 -0.510 -0.725 1.762 ----- RESID 53 (K): 1.363 -0.433 -0.386 2.871 -0.328 ----- RESID 54 (V): -2.343 -0.083 -0.643 -0.834 0.128 ----- RESID 55 (V): -0.385 0.379 -0.802 -1.544 3.156 ----- RESID 56 (V): -8.603 0.337 -1.454 -3.423 0.452 ----- RESID 57 (F): -1.659 -0.101 0.706 -0.965 -1.240 ----- RESID 58 (L): -0.120 -0.315 -0.173 -0.710 -0.073 ----- RESID 59 (K): -3.310 -0.056 -0.813 -0.344 0.638 ----- RESID 60 (G): 4.754 ----- -2.174 -1.863 ----- ----- RESID 61 (T): -3.290 -0.265 -1.327 -1.645 -1.816 ----- RESID 62 (P): ----- -0.474 0.375 0.528 -1.230 ----- RESID 63 (E): -2.981 -0.418 -0.210 1.658 -0.544 ----- RESID 64 (Q): -2.074 -0.299 -1.898 -0.072 -1.891 ----- RESID 65 (P): ----- -0.040 0.256 0.195 -0.210 ----- RESID 66 (Q): -5.025 0.579 -1.641 -3.281 0.503 ----- RESID 67 (C): 1.248 0.116 1.897 1.020 4.212 ----- RESID 68 (G): ----- ----- 1.449 0.347 ----- ----- RESID 69 (F): 10.241 0.677 2.027 0.710 0.150 ----- RESID 70 (S): 8.489 -0.272 ----- 2.227 -1.297 ----- RESID 71 (N): -1.717 -0.373 -0.771 1.024 0.663 ----- RESID 72 (A): -2.832 -0.039 0.223 0.071 -0.397 ----- RESID 73 (V): 1.932 -0.267 -1.085 0.527 -0.570 ----- RESID 74 (V): -2.700 -0.219 0.724 -0.070 -0.305 ----- RESID 75 (Q): -0.681 -0.105 -0.207 -1.145 -1.201 ----- RESID 76 (I): 0.272 -0.197 -0.628 -0.124 -0.749 ----- RESID 77 (L): -2.165 -0.239 -0.700 -0.396 -2.174 ----- RESID 78 (R): -1.172 -0.178 1.413 -0.191 -0.539 ----- RESID 79 (L): 2.082 -0.189 -0.514 -0.006 -0.356 ----- RESID 80 (H): -3.038 -0.527 -0.530 0.203 1.478 ----- RESID 81 (G): 3.923 ----- 0.220 0.233 ----- ----- RESID 82 (V): -1.005 -0.685 -0.469 1.255 -3.675 ----- RESID 83 (R): 1.979 -0.058 1.414 0.175 0.333 ----- RESID 84 (D): -0.425 -0.033 -0.625 -0.448 -1.650 ----- RESID 85 (Y): -1.727 -0.060 -2.462 -1.324 0.455 ----- RESID 86 (A): 1.874 -0.354 -1.547 0.023 0.679 ----- RESID 87 (A): -5.641 0.616 -0.726 -1.985 2.551 ----- RESID 88 (Y): -3.349 0.304 -0.730 -1.285 1.749 ----- RESID 89 (N): -1.735 0.007 1.274 -1.702 -0.669 ----- RESID 90 (V): -4.090 -0.025 1.246 -1.062 -0.330 ----- RESID 91 (L): -0.319 -0.278 -0.820 -0.395 -1.612 ----- RESID 92 (D): -4.489 0.145 -0.545 -2.183 -0.754 ----- RESID 93 (D): -2.095 -0.063 -2.163 -1.036 -0.852 ----- RESID 94 (P): ----- -0.123 1.398 -0.873 -0.565 ----- RESID 95 (E): 0.280 -0.122 0.457 -0.663 -0.101 ----- RESID 96 (L): 3.284 -0.185 -1.768 -0.286 -0.541 ----- RESID 97 (R): -1.567 -0.397 -2.122 -0.127 0.357 ----- RESID 98 (Q): -3.761 -0.321 -0.855 -2.081 -0.584 ----- RESID 99 (G): -0.944 ----- 0.497 -0.888 ----- ----- RESID 100 (I): -1.399 0.074 -0.753 -0.443 -0.360 ----- RESID 101 (K): 3.299 -0.187 0.508 -1.103 -0.370 ----- RESID 102 (D): 0.051 -0.190 -0.943 -0.837 -1.631 ----- RESID 103 (Y): -1.746 -0.165 -0.709 -0.211 1.076 ----- RESID 104 (S): -2.938 -0.359 -0.263 -0.443 -0.460 ----- RESID 105 (N): 0.251 -0.119 -0.629 -1.456 -0.646 ----- RESID 106 (W): 1.924 0.054 0.367 -1.645 0.310 ----- RESID 107 (P): ----- -0.019 0.041 -1.293 -0.503 ----- RESID 108 (T): 0.395 -0.187 -1.135 -1.267 0.530 ----- RESID 109 (I): -3.538 -0.310 1.305 -1.652 -1.307 ----- RESID 110 (P): ----- 0.236 0.230 -0.918 3.930 ----- RESID 111 (Q): -3.139 -0.252 0.643 0.673 0.710 ----- RESID 112 (V): 1.683 -0.579 -1.168 0.732 -2.868 ----- RESID 113 (Y): 2.287 -0.400 -0.715 0.252 -0.036 ----- RESID 114 (L): -5.857 0.092 0.798 -1.643 -0.333 ----- RESID 115 (N): 1.791 0.099 0.021 -1.514 0.612 ----- RESID 116 (G): 2.342 ----- -0.900 -0.610 ----- ----- RESID 117 (E): -2.018 -0.010 -0.602 -0.575 -0.500 ----- RESID 118 (F): -1.106 -0.847 0.814 -1.574 -1.322 ----- RESID 119 (V): 1.252 -0.272 -0.174 -0.072 -2.164 ----- RESID 120 (G): -4.210 ----- ----- -0.692 ----- ----- RESID 121 (G): -0.007 ----- -2.045 -0.632 ----- ----- RESID 122 (C): -0.115 -0.413 -1.251 -0.219 -0.099 ----- RESID 123 (D): -0.858 -0.304 1.548 1.322 -1.743 ----- RESID 124 (I): 0.935 -0.235 -0.485 0.802 -0.910 ----- RESID 125 (L): -0.172 -0.104 0.507 -0.962 -0.799 ----- RESID 126 (L): 0.006 0.062 0.370 -0.377 0.075 ----- RESID 127 (Q): 2.382 -0.018 -0.749 0.464 -0.386 ----- RESID 128 (M): -0.062 0.170 1.020 -0.735 1.024 ----- RESID 129 (H): 1.791 0.009 -0.727 -0.819 1.269 ----- RESID 130 (Q): -0.151 -0.333 0.086 0.467 -0.818 ----- RESID 131 (N): -3.586 -0.017 0.378 -1.090 -1.393 ----- RESID 132 (G): 0.002 ----- 0.373 -0.050 ----- ----- RESID 133 (D): 1.411 -0.261 1.132 1.159 -0.605 ----- RESID 134 (L): -0.227 -0.316 -0.419 0.362 -1.675 ----- RESID 135 (V): -2.289 -0.297 0.658 1.783 0.393 ----- RESID 136 (E): -2.406 0.194 0.240 -2.144 -0.646 ----- RESID 137 (E): 0.115 -0.177 0.519 -0.828 -0.860 ----- RESID 138 (L): -2.636 -0.022 0.141 -0.362 -2.463 ----- RESID 139 (K): 2.334 -0.259 1.073 0.382 -0.370 ----- RESID 140 (K): -1.254 -0.126 -0.689 -0.201 -0.329 ----- RESID 141 (L): -1.342 0.054 -1.249 -1.511 -0.129 ----- RESID 142 (G): 0.016 ----- -1.012 -0.714 ----- ----- RESID 143 (I): 0.887 -0.014 -1.832 -1.429 -0.064 ----- RESID 144 (H): 1.668 -0.271 -0.690 -1.111 -1.416 ----- RESID 145 (S): -1.902 -0.102 ----- -0.651 -2.081 ----- RESID 146 (A): -0.239 -0.180 -0.582 -1.112 -1.312 ----- RESID 147 (L): -0.036 -0.161 -0.436 0.031 -0.847 ----- RESID 148 (L): -0.673 0.236 -1.259 -2.957 0.062 ----- RESID 149 (D): 4.242 -0.129 -1.369 0.250 -0.556 ----- DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 110 Average Difference: 0.351 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 117 Average Difference: 0.125 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 114 Average Difference: 0.244 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 117 Average Difference: 0.506 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 104 Average Difference: 0.295 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.216 0.144 RESID 2 (S): C 173.800 173.800 173.341 0.459 RESID 2 (S): CA 58.000 58.000 58.050 -0.050 RESID 2 (S): CB 63.100 63.100 63.366 -0.266 RESID 3 (F): N 122.000 122.000 122.387 -0.387 RESID 3 (F): HA 4.610 4.610 4.774 -0.164 RESID 3 (F): C 175.300 175.300 175.149 0.151 RESID 3 (F): CA 57.300 57.300 57.086 0.214 RESID 3 (F): CB 39.300 39.300 39.184 0.116 RESID 4 (T): N 116.900 116.900 113.736 3.164 RESID 4 (T): HA 4.180 4.180 4.689 -0.509 RESID 4 (T): C 173.800 173.800 174.684 -0.884 RESID 4 (T): CA 61.000 61.000 61.108 -0.108 RESID 4 (T): CB 69.300 69.300 71.419 -2.119 RESID 36 (A): N 123.600 123.600 123.137 0.463 RESID 36 (A): HA 4.230 4.230 4.594 -0.364 RESID 36 (A): C 178.100 178.100 177.744 0.356 RESID 36 (A): CA 52.000 52.000 51.631 0.369 RESID 36 (A): CB 18.700 18.700 19.811 -1.111 RESID 37 (G): N 108.200 108.200 108.576 -0.376 RESID 37 (G): C 174.500 174.500 175.315 -0.815 RESID 37 (G): CA 44.800 44.800 44.739 0.062 RESID 38 (G): N 108.200 108.200 108.187 0.013 RESID 38 (G): C 174.500 174.500 175.151 -0.651 RESID 38 (G): CA 44.700 44.700 44.559 0.141 RESID 39 (G): N 108.600 108.600 108.909 -0.309 RESID 39 (G): C 174.100 174.100 174.050 0.050 RESID 39 (G): CA 44.800 44.800 45.049 -0.249 RESID 40 (G): N 107.700 107.700 108.782 -1.082 RESID 40 (G): C 174.100 174.100 174.186 -0.086 RESID 40 (G): CA 44.700 44.700 44.076 0.624 RESID 41 (S): N 115.700 115.700 113.121 2.579 RESID 41 (S): HA 4.220 4.220 4.252 -0.032 RESID 41 (S): C 174.800 174.800 175.629 -0.829 RESID 41 (S): CA 58.400 58.400 57.999 0.401 RESID 41 (S): CB 63.100 63.100 63.442 -0.342 RESID 42 (A): N 124.700 124.700 124.155 0.545 RESID 42 (A): HA 3.950 3.950 4.184 -0.234 RESID 42 (A): C 178.800 178.800 178.768 0.032 RESID 42 (A): CA 54.700 54.700 55.154 -0.454 RESID 42 (A): CB 17.700 17.700 18.904 -1.204 RESID 43 (E): N 116.700 116.700 116.572 0.128 RESID 43 (E): HA 3.950 3.950 4.042 -0.092 RESID 43 (E): C 178.800 178.800 178.326 0.474 RESID 43 (E): CA 58.500 58.500 58.390 0.110 RESID 43 (E): CB 28.600 28.600 28.770 -0.170 RESID 44 (Q): N 119.400 119.400 120.756 -1.356 RESID 44 (Q): HA 3.970 3.970 4.168 -0.198 RESID 44 (Q): C 178.200 178.200 178.156 0.044 RESID 44 (Q): CA 57.600 57.600 58.041 -0.441 RESID 44 (Q): CB 28.100 28.100 28.451 -0.351 RESID 45 (L): N 121.700 121.700 120.376 1.324 RESID 45 (L): HA 3.570 3.570 3.701 -0.131 RESID 45 (L): C 177.300 177.300 178.794 -1.494 RESID 45 (L): CA 56.500 56.500 57.691 -1.190 RESID 45 (L): CB 39.500 39.500 40.450 -0.950 RESID 46 (D): N 118.000 118.000 119.510 -1.510 RESID 46 (D): HA 4.030 4.030 4.286 -0.256 RESID 46 (D): C 176.800 176.800 177.900 -1.100 RESID 46 (D): CA 56.600 56.600 57.466 -0.866 RESID 46 (D): CB 41.600 41.600 40.786 0.814 RESID 47 (A): N 116.100 116.100 120.983 -4.883 RESID 47 (A): HA 3.890 3.890 4.144 -0.254 RESID 47 (A): C 180.300 180.300 179.065 1.235 RESID 47 (A): CA 54.000 54.000 54.407 -0.407 RESID 47 (A): CB 17.400 17.400 18.349 -0.950 RESID 48 (L): N 117.800 117.800 118.372 -0.572 RESID 48 (L): HA 3.840 3.840 4.030 -0.190 RESID 48 (L): C 180.100 180.100 179.047 1.053 RESID 48 (L): CA 57.400 57.400 57.648 -0.248 RESID 48 (L): CB 41.900 41.900 42.516 -0.616 RESID 49 (V): N 112.100 112.100 113.545 -1.445 RESID 49 (V): HA 3.880 3.880 4.003 -0.123 RESID 49 (V): C 176.000 176.000 177.291 -1.291 RESID 49 (V): CA 64.200 64.200 65.221 -1.021 RESID 49 (V): CB 31.000 31.000 31.109 -0.109 RESID 50 (K): N 115.400 115.400 118.252 -2.852 RESID 50 (K): HA 4.160 4.160 4.412 -0.252 RESID 50 (K): C 177.900 177.900 176.991 0.909 RESID 50 (K): CA 56.200 56.200 55.104 1.096 RESID 50 (K): CB 32.400 32.400 31.277 1.123 RESID 51 (K): N 119.000 119.000 119.160 -0.160 RESID 51 (K): HA 3.920 3.920 4.118 -0.198 RESID 51 (K): C 174.700 174.700 176.408 -1.708 RESID 51 (K): CA 58.000 58.000 58.351 -0.351 RESID 51 (K): CB 32.300 32.300 32.892 -0.591 RESID 52 (D): N 113.400 113.400 116.634 -3.234 RESID 52 (D): HA 4.990 4.990 4.820 0.170 RESID 52 (D): C 174.400 174.400 175.243 -0.843 RESID 52 (D): CA 51.800 51.800 52.537 -0.737 RESID 52 (D): CB 45.600 45.600 43.408 2.192 RESID 53 (K): N 119.500 119.500 118.941 0.559 RESID 53 (K): HA 4.010 4.010 4.317 -0.307 RESID 53 (K): C 176.100 176.100 175.293 0.807 RESID 53 (K): CA 59.800 59.800 57.880 1.920 RESID 53 (K): CB 32.600 32.600 32.940 -0.340 RESID 54 (V): N 117.700 117.700 118.567 -0.867 RESID 54 (V): HA 4.620 4.620 5.193 -0.573 RESID 54 (V): C 173.700 173.700 174.479 -0.779 RESID 54 (V): CA 60.900 60.900 59.758 1.142 RESID 54 (V): CB 32.300 32.300 34.066 -1.766 RESID 55 (V): N 127.100 127.100 124.319 2.781 RESID 55 (V): HA 4.950 4.950 5.091 -0.141 RESID 55 (V): C 174.400 174.400 174.435 -0.035 RESID 55 (V): CA 60.600 60.600 60.045 0.555 RESID 55 (V): CB 35.200 35.200 34.098 1.102 RESID 56 (V): N 119.700 119.700 127.051 -7.351 RESID 56 (V): HA 5.440 5.440 5.118 0.322 RESID 56 (V): C 173.400 173.400 174.462 -1.062 RESID 56 (V): CA 58.000 58.000 61.239 -3.239 RESID 56 (V): CB 34.800 34.800 35.191 -0.391 RESID 57 (F): N 122.400 122.400 124.750 -2.350 RESID 57 (F): HA 5.210 5.210 5.264 -0.054 RESID 57 (F): C 174.800 174.800 174.010 0.790 RESID 57 (F): CA 56.400 56.400 57.343 -0.943 RESID 57 (F): CB 40.700 40.700 41.742 -1.042 RESID 58 (L): N 120.500 120.500 120.034 0.466 RESID 58 (L): HA 4.700 4.700 4.848 -0.148 RESID 58 (L): C 175.500 175.500 175.178 0.322 RESID 58 (L): CA 53.000 53.000 54.177 -1.177 RESID 58 (L): CB 45.100 45.100 45.003 0.097 RESID 59 (K): N 117.800 117.800 120.486 -2.686 RESID 59 (K): HA 4.350 4.350 4.341 0.009 RESID 59 (K): C 175.200 175.200 175.954 -0.754 RESID 59 (K): CA 56.100 56.100 56.457 -0.357 RESID 59 (K): CB 31.300 31.300 30.748 0.552 RESID 60 (G): N 114.800 114.800 110.035 4.765 RESID 60 (G): C 170.300 170.300 172.446 -2.146 RESID 60 (G): CA 43.900 43.900 45.761 -1.861 RESID 61 (T): N 107.800 107.800 110.827 -3.027 RESID 61 (T): HA 4.740 4.740 4.968 -0.228 RESID 61 (T): C 173.100 173.100 174.301 -1.201 RESID 61 (T): CA 57.400 57.400 59.294 -1.894 RESID 61 (T): CB 68.800 68.800 70.172 -1.372 RESID 62 (P): HA 3.970 3.970 4.391 -0.421 RESID 62 (P): C 177.200 177.200 176.877 0.323 RESID 62 (P): CA 64.900 64.900 64.764 0.135 RESID 62 (P): CB 31.100 31.100 32.088 -0.988 RESID 63 (E): N 111.900 111.900 114.333 -2.433 RESID 63 (E): HA 3.940 3.940 4.335 -0.395 RESID 63 (E): C 176.500 176.500 175.938 0.562 RESID 63 (E): CA 58.100 58.100 56.269 1.831 RESID 63 (E): CB 29.200 29.200 29.087 0.113 RESID 64 (Q): N 117.700 117.700 120.194 -2.494 RESID 64 (Q): HA 4.480 4.480 4.762 -0.282 RESID 64 (Q): C 171.500 171.500 173.462 -1.962 RESID 64 (Q): CA 52.400 52.400 52.746 -0.346 RESID 64 (Q): CB 29.100 29.100 30.848 -1.748 RESID 65 (P): HA 4.550 4.550 4.650 -0.100 RESID 65 (P): C 177.900 177.900 177.262 0.638 RESID 65 (P): CA 63.000 63.000 62.596 0.404 RESID 65 (P): CB 31.700 31.700 31.461 0.239 RESID 66 (Q): N 119.700 119.700 120.938 -1.238 RESID 66 (Q): HA 4.500 4.500 3.975 0.525 RESID 66 (Q): C 174.400 174.400 176.193 -1.793 RESID 66 (Q): CA 54.600 54.600 57.891 -3.291 RESID 66 (Q): CB 29.100 29.100 28.566 0.534 RESID 67 (C): N 116.700 116.700 115.125 1.575 RESID 67 (C): HA 4.700 4.700 4.577 0.122 RESID 67 (C): C 176.500 176.500 174.201 2.299 RESID 67 (C): CA 58.700 58.700 57.472 1.228 RESID 67 (C): CB 32.800 32.800 29.719 3.081 RESID 68 (G): C 176.500 176.500 175.364 1.136 RESID 68 (G): CA 45.900 45.900 45.822 0.079 RESID 69 (F): N 125.800 125.800 115.633 10.167 RESID 69 (F): HA 4.710 4.710 4.046 0.664 RESID 69 (F): C 178.300 178.300 176.907 1.393 RESID 69 (F): CA 59.900 59.900 59.602 0.298 RESID 69 (F): CB 37.900 37.900 37.562 0.338 RESID 70 (S): N 124.200 124.200 115.787 8.413 RESID 70 (S): HA 3.980 3.980 4.202 -0.222 RESID 70 (S): CA 63.800 63.800 61.857 1.943 RESID 70 (S): CB 62.000 62.000 63.144 -1.144 RESID 71 (N): N 118.500 118.500 120.128 -1.628 RESID 71 (N): HA 4.150 4.150 4.510 -0.360 RESID 71 (N): C 175.800 175.800 176.661 -0.861 RESID 71 (N): CA 56.400 56.400 55.606 0.794 RESID 71 (N): CB 38.800 38.800 38.158 0.642 RESID 72 (A): N 119.900 119.900 123.752 -3.852 RESID 72 (A): HA 3.980 3.980 4.064 -0.084 RESID 72 (A): C 179.700 179.700 179.731 -0.031 RESID 72 (A): CA 54.800 54.800 54.918 -0.118 RESID 72 (A): CB 17.700 17.700 17.917 -0.217 RESID 73 (V): N 115.700 115.700 114.185 1.515 RESID 73 (V): HA 3.340 3.340 3.573 -0.233 RESID 73 (V): C 176.300 176.300 177.611 -1.311 RESID 73 (V): CA 66.200 66.200 65.851 0.349 RESID 73 (V): CB 31.100 31.100 31.487 -0.387 RESID 74 (V): N 118.100 118.100 121.101 -3.001 RESID 74 (V): HA 3.330 3.330 3.599 -0.269 RESID 74 (V): C 178.800 178.800 178.089 0.711 RESID 74 (V): CA 66.100 66.100 66.459 -0.359 RESID 74 (V): CB 31.100 31.100 31.706 -0.606 RESID 75 (Q): N 119.000 119.000 119.371 -0.371 RESID 75 (Q): HA 3.910 3.910 4.047 -0.137 RESID 75 (Q): C 178.500 178.500 178.823 -0.323 RESID 75 (Q): CA 57.900 57.900 58.355 -0.455 RESID 75 (Q): CB 27.100 27.100 28.121 -1.021 RESID 76 (I): N 120.600 120.600 120.950 -0.350 RESID 76 (I): HA 3.320 3.320 3.412 -0.092 RESID 76 (I): C 177.600 177.600 178.276 -0.676 RESID 76 (I): CA 64.700 64.700 65.490 -0.790 RESID 76 (I): CB 36.900 36.900 37.566 -0.666 RESID 77 (L): N 117.800 117.800 119.691 -1.891 RESID 77 (L): HA 3.730 3.730 3.996 -0.266 RESID 77 (L): C 178.400 178.400 179.209 -0.809 RESID 77 (L): CA 58.100 58.100 58.482 -0.382 RESID 77 (L): CB 39.400 39.400 41.646 -2.246 RESID 78 (R): N 118.800 118.800 119.093 -0.293 RESID 78 (R): HA 4.080 4.080 4.316 -0.236 RESID 78 (R): C 180.800 180.800 179.311 1.489 RESID 78 (R): CA 58.900 58.900 59.096 -0.196 RESID 78 (R): CB 29.300 29.300 29.918 -0.618 RESID 79 (L): N 123.200 123.200 122.228 0.972 RESID 79 (L): HA 3.890 3.890 4.040 -0.150 RESID 79 (L): C 178.200 178.200 178.606 -0.406 RESID 79 (L): CA 57.500 57.500 57.699 -0.199 RESID 79 (L): CB 41.500 41.500 41.802 -0.302 RESID 80 (H): N 112.200 112.200 115.018 -2.818 RESID 80 (H): HA 4.100 4.100 4.611 -0.511 RESID 80 (H): C 176.000 176.000 176.551 -0.551 RESID 80 (H): CA 58.000 58.000 57.767 0.233 RESID 80 (H): CB 31.700 31.700 29.945 1.755 RESID 81 (G): N 111.700 111.700 107.864 3.836 RESID 81 (G): C 174.000 174.000 173.955 0.045 RESID 81 (G): CA 45.600 45.600 45.578 0.022 RESID 82 (V): N 120.400 120.400 122.143 -1.743 RESID 82 (V): HA 3.810 3.810 4.533 -0.723 RESID 82 (V): C 174.800 174.800 174.754 0.046 RESID 82 (V): CA 62.200 62.200 61.530 0.670 RESID 82 (V): CB 29.700 29.700 32.478 -2.778 RESID 83 (R): N 126.600 126.600 123.780 2.820 RESID 83 (R): HA 4.360 4.360 4.311 0.049 RESID 83 (R): C 176.000 176.000 175.133 0.867 RESID 83 (R): CA 55.600 55.600 55.064 0.536 RESID 83 (R): CB 31.100 31.100 30.941 0.159 RESID 84 (D): N 118.400 118.400 118.224 0.176 RESID 84 (D): HA 4.550 4.550 4.362 0.188 RESID 84 (D): C 174.200 174.200 174.927 -0.727 RESID 84 (D): CA 53.000 53.000 52.906 0.094 RESID 84 (D): CB 40.000 40.000 40.374 -0.374 RESID 85 (Y): N 116.200 116.200 117.159 -0.959 RESID 85 (Y): HA 4.750 4.750 4.767 -0.017 RESID 85 (Y): C 173.100 173.100 175.655 -2.555 RESID 85 (Y): CA 55.000 55.000 56.285 -1.285 RESID 85 (Y): CB 39.200 39.200 38.509 0.691 RESID 86 (A): N 125.000 125.000 122.772 2.228 RESID 86 (A): HA 4.220 4.220 4.529 -0.309 RESID 86 (A): C 174.300 174.300 175.670 -1.370 RESID 86 (A): CA 50.800 50.800 50.599 0.201 RESID 86 (A): CB 20.400 20.400 19.533 0.867 RESID 87 (A): N 124.400 124.400 129.781 -5.381 RESID 87 (A): HA 5.170 5.170 4.543 0.627 RESID 87 (A): C 175.400 175.400 176.151 -0.751 RESID 87 (A): CA 48.900 48.900 50.861 -1.961 RESID 87 (A): CB 21.400 21.400 18.897 2.503 RESID 88 (Y): N 121.100 121.100 124.531 -3.431 RESID 88 (Y): HA 4.490 4.490 4.272 0.218 RESID 88 (Y): C 174.100 174.100 175.111 -1.011 RESID 88 (Y): CA 56.900 56.900 57.960 -1.060 RESID 88 (Y): CB 40.200 40.200 39.112 1.088 RESID 89 (N): N 122.300 122.300 123.029 -0.729 RESID 89 (N): HA 5.190 5.190 5.307 -0.117 RESID 89 (N): C 178.000 178.000 176.416 1.584 RESID 89 (N): CA 50.800 50.800 51.712 -0.912 RESID 89 (N): CB 38.000 38.000 38.717 -0.717 RESID 90 (V): N 117.900 117.900 120.932 -3.032 RESID 90 (V): HA 4.180 4.180 4.138 0.042 RESID 90 (V): C 176.700 176.700 175.482 1.218 RESID 90 (V): CA 62.200 62.200 63.126 -0.926 RESID 90 (V): CB 30.500 30.500 31.097 -0.597 RESID 91 (L): N 118.900 118.900 120.479 -1.579 RESID 91 (L): HA 4.060 4.060 4.201 -0.141 RESID 91 (L): C 177.500 177.500 178.323 -0.823 RESID 91 (L): CA 56.000 56.000 56.993 -0.993 RESID 91 (L): CB 40.400 40.400 42.143 -1.743 RESID 92 (D): N 115.500 115.500 119.825 -4.325 RESID 92 (D): HA 4.670 4.670 4.584 0.086 RESID 92 (D): C 175.500 175.500 176.426 -0.926 RESID 92 (D): CA 54.100 54.100 55.633 -1.533 RESID 92 (D): CB 41.000 41.000 41.948 -0.948 RESID 93 (D): N 115.000 115.000 120.645 -5.645 RESID 93 (D): HA 5.030 5.030 5.064 -0.034 RESID 93 (D): C 172.800 172.800 175.399 -2.599 RESID 93 (D): CA 50.500 50.500 52.082 -1.582 RESID 93 (D): CB 41.900 41.900 41.971 -0.071 RESID 94 (P): HA 4.270 4.270 4.374 -0.104 RESID 94 (P): C 179.300 179.300 178.065 1.235 RESID 94 (P): CA 64.100 64.100 64.640 -0.540 RESID 94 (P): CB 31.800 31.800 32.297 -0.497 RESID 95 (E): N 118.600 118.600 119.077 -0.477 RESID 95 (E): HA 4.040 4.040 4.121 -0.081 RESID 95 (E): C 179.500 179.500 178.970 0.530 RESID 95 (E): CA 58.600 58.600 59.259 -0.659 RESID 95 (E): CB 28.600 28.600 28.461 0.139 RESID 96 (L): N 123.800 123.800 120.665 3.135 RESID 96 (L): HA 3.890 3.890 4.006 -0.116 RESID 96 (L): C 177.200 177.200 178.872 -1.672 RESID 96 (L): CA 57.100 57.100 57.389 -0.289 RESID 96 (L): CB 41.300 41.300 41.753 -0.453 RESID 97 (R): N 117.900 117.900 119.567 -1.667 RESID 97 (R): HA 3.540 3.540 3.907 -0.367 RESID 97 (R): C 176.400 176.400 178.631 -2.231 RESID 97 (R): CA 59.900 59.900 59.910 -0.010 RESID 97 (R): CB 30.400 30.400 30.043 0.357 RESID 98 (Q): N 114.400 114.400 117.760 -3.360 RESID 98 (Q): HA 3.820 3.820 4.171 -0.351 RESID 98 (Q): C 177.500 177.500 178.566 -1.066 RESID 98 (Q): CA 56.900 56.900 58.258 -1.358 RESID 98 (Q): CB 28.000 28.000 28.326 -0.326 RESID 99 (G): N 107.700 107.700 108.917 -1.217 RESID 99 (G): C 176.700 176.700 176.179 0.521 RESID 99 (G): CA 46.500 46.500 47.373 -0.873 RESID 100 (I): N 120.900 120.900 122.483 -1.583 RESID 100 (I): HA 3.980 3.980 3.905 0.075 RESID 100 (I): C 176.800 176.800 177.627 -0.827 RESID 100 (I): CA 60.500 60.500 61.465 -0.966 RESID 100 (I): CB 37.500 37.500 38.013 -0.513 RESID 101 (K): N 124.600 124.600 121.504 3.096 RESID 101 (K): HA 4.080 4.080 4.286 -0.206 RESID 101 (K): C 178.900 178.900 178.537 0.363 RESID 101 (K): CA 58.700 58.700 59.828 -1.127 RESID 101 (K): CB 31.800 31.800 32.122 -0.322 RESID 102 (D): N 118.700 118.700 118.802 -0.102 RESID 102 (D): HA 4.250 4.250 4.431 -0.181 RESID 102 (D): C 177.700 177.700 178.812 -1.112 RESID 102 (D): CA 56.200 56.200 57.094 -0.894 RESID 102 (D): CB 39.700 39.700 41.260 -1.560 RESID 103 (Y): N 120.300 120.300 119.955 0.345 RESID 103 (Y): HA 4.060 4.060 4.210 -0.150 RESID 103 (Y): C 176.600 176.600 177.244 -0.644 RESID 103 (Y): CA 60.500 60.500 60.706 -0.206 RESID 103 (Y): CB 39.900 39.900 38.947 0.953 RESID 104 (S): N 110.900 110.900 113.668 -2.768 RESID 104 (S): HA 3.900 3.900 4.251 -0.351 RESID 104 (S): C 174.600 174.600 174.729 -0.129 RESID 104 (S): CA 57.700 57.700 58.734 -1.034 RESID 104 (S): CB 63.900 63.900 63.964 -0.064 RESID 105 (N): N 117.900 117.900 117.561 0.339 RESID 105 (N): HA 4.200 4.200 4.448 -0.248 RESID 105 (N): C 173.200 173.200 173.773 -0.573 RESID 105 (N): CA 53.800 53.800 54.792 -0.992 RESID 105 (N): CB 37.200 37.200 38.047 -0.847 RESID 106 (W): N 120.600 120.600 118.315 2.285 RESID 106 (W): HA 5.080 5.080 5.051 0.029 RESID 106 (W): C 175.400 175.400 174.898 0.502 RESID 106 (W): CA 53.500 53.500 55.115 -1.615 RESID 106 (W): CB 31.000 31.000 31.465 -0.465 RESID 107 (P): HA 4.170 4.170 4.347 -0.177 RESID 107 (P): C 175.900 175.900 176.338 -0.438 RESID 107 (P): CA 63.700 63.700 64.053 -0.353 RESID 107 (P): CB 31.600 31.600 32.156 -0.556 RESID 108 (T): N 110.500 110.500 113.804 -3.304 RESID 108 (T): HA 4.300 4.300 4.551 -0.251 RESID 108 (T): C 171.400 171.400 172.695 -1.295 RESID 108 (T): CA 60.400 60.400 62.010 -1.610 RESID 108 (T): CB 70.400 70.400 70.444 -0.043 RESID 109 (I): N 123.100 123.100 125.572 -2.472 RESID 109 (I): HA 4.260 4.260 4.570 -0.310 RESID 109 (I): C 175.000 175.000 173.683 1.317 RESID 109 (I): CA 55.900 55.900 57.770 -1.870 RESID 109 (I): CB 40.100 40.100 41.619 -1.519 RESID 110 (P): HA 5.340 5.340 5.107 0.233 RESID 110 (P): C 175.600 175.600 175.703 -0.103 RESID 110 (P): CA 61.500 61.500 62.355 -0.855 RESID 110 (P): CB 37.500 37.500 32.784 4.716 RESID 111 (Q): N 114.700 114.700 119.932 -5.232 RESID 111 (Q): HA 4.930 4.930 5.088 -0.158 RESID 111 (Q): C 174.100 174.100 173.330 0.770 RESID 111 (Q): CA 55.400 55.400 54.244 1.156 RESID 111 (Q): CB 33.900 33.900 33.098 0.802 RESID 112 (V): N 121.000 121.000 119.204 1.796 RESID 112 (V): HA 4.780 4.780 5.138 -0.358 RESID 112 (V): C 172.300 172.300 173.498 -1.198 RESID 112 (V): CA 61.200 61.200 60.313 0.887 RESID 112 (V): CB 33.500 33.500 36.173 -2.673 RESID 113 (Y): N 128.400 128.400 126.202 2.198 RESID 113 (Y): HA 4.970 4.970 5.346 -0.376 RESID 113 (Y): C 173.800 173.800 174.696 -0.896 RESID 113 (Y): CA 56.700 56.700 56.557 0.143 RESID 113 (Y): CB 41.000 41.000 40.545 0.455 RESID 114 (L): N 117.900 117.900 123.590 -5.690 RESID 114 (L): HA 5.330 5.330 5.242 0.088 RESID 114 (L): C 178.300 178.300 177.522 0.778 RESID 114 (L): CA 52.100 52.100 53.777 -1.677 RESID 114 (L): CB 43.300 43.300 44.050 -0.750 RESID 115 (N): N 125.000 125.000 122.820 2.180 RESID 115 (N): HA 4.500 4.500 4.444 0.056 RESID 115 (N): C 175.500 175.500 175.743 -0.243 RESID 115 (N): CA 52.700 52.700 54.042 -1.342 RESID 115 (N): CB 38.700 38.700 38.145 0.555 RESID 116 (G): N 105.000 105.000 103.235 1.765 RESID 116 (G): C 172.900 172.900 173.107 -0.207 RESID 116 (G): CA 45.100 45.100 46.046 -0.946 RESID 117 (E): N 118.900 118.900 119.363 -0.463 RESID 117 (E): HA 4.750 4.750 4.917 -0.167 RESID 117 (E): C 174.700 174.700 174.838 -0.138 RESID 117 (E): CA 54.000 54.000 54.034 -0.034 RESID 117 (E): CB 31.600 31.600 32.974 -1.374 RESID 118 (F): N 124.400 124.400 125.157 -0.757 RESID 118 (F): HA 3.190 3.190 4.459 -1.269 RESID 118 (F): C 175.500 175.500 174.809 0.691 RESID 118 (F): CA 57.500 57.500 58.108 -0.608 RESID 118 (F): CB 38.100 38.100 39.570 -1.470 RESID 119 (V): N 126.900 126.900 126.033 0.867 RESID 119 (V): HA 3.710 3.710 4.072 -0.362 RESID 119 (V): C 174.200 174.200 174.399 -0.199 RESID 119 (V): CA 61.900 61.900 62.027 -0.127 RESID 119 (V): CB 32.400 32.400 34.150 -1.750 RESID 120 (G): N 101.400 101.400 105.710 -4.310 RESID 120 (G): CA 44.100 44.100 44.727 -0.627 RESID 121 (G): N 106.300 106.300 106.097 0.203 RESID 121 (G): C 173.100 173.100 175.086 -1.986 RESID 121 (G): CA 43.200 43.200 43.765 -0.565 RESID 122 (C): N 119.400 119.400 119.224 0.176 RESID 122 (C): HA 3.660 3.660 4.036 -0.376 RESID 122 (C): C 174.800 174.800 176.130 -1.330 RESID 122 (C): CA 61.800 61.800 61.598 0.202 RESID 122 (C): CB 26.600 26.600 26.433 0.167 RESID 123 (D): N 117.700 117.700 119.827 -2.127 RESID 123 (D): HA 4.240 4.240 4.286 -0.046 RESID 123 (D): C 179.100 179.100 177.912 1.188 RESID 123 (D): CA 57.700 57.700 57.152 0.548 RESID 123 (D): CB 39.200 39.200 40.883 -1.683 RESID 124 (I): N 120.700 120.700 119.932 0.768 RESID 124 (I): HA 3.720 3.720 3.755 -0.035 RESID 124 (I): C 177.200 177.200 178.054 -0.854 RESID 124 (I): CA 63.100 63.100 62.798 0.302 RESID 124 (I): CB 37.000 37.000 37.175 -0.175 RESID 125 (L): N 122.000 122.000 121.134 0.866 RESID 125 (L): HA 3.830 3.830 3.968 -0.138 RESID 125 (L): C 178.800 178.800 178.678 0.122 RESID 125 (L): CA 57.400 57.400 58.544 -1.144 RESID 125 (L): CB 40.800 40.800 41.446 -0.645 RESID 126 (L): N 118.200 118.200 116.305 1.895 RESID 126 (L): HA 3.960 3.960 4.132 -0.172 RESID 126 (L): C 179.100 179.100 178.275 0.825 RESID 126 (L): CA 57.800 57.800 56.955 0.845 RESID 126 (L): CB 40.800 40.800 40.794 0.006 RESID 127 (Q): N 119.900 119.900 117.989 1.911 RESID 127 (Q): HA 3.970 3.970 4.186 -0.216 RESID 127 (Q): C 178.200 178.200 178.135 0.065 RESID 127 (Q): CA 59.000 59.000 58.019 0.981 RESID 127 (Q): CB 27.900 27.900 28.784 -0.884 RESID 128 (M): N 117.500 117.500 118.695 -1.195 RESID 128 (M): HA 4.360 4.360 4.113 0.247 RESID 128 (M): C 179.600 179.600 178.738 0.862 RESID 128 (M): CA 57.800 57.800 59.236 -1.436 RESID 128 (M): CB 33.500 33.500 32.558 0.942 RESID 129 (H): N 122.300 122.300 119.405 2.895 RESID 129 (H): HA 4.350 4.350 4.367 -0.017 RESID 129 (H): C 177.000 177.000 177.629 -0.629 RESID 129 (H): CA 59.200 59.200 59.948 -0.748 RESID 129 (H): CB 31.100 31.100 29.799 1.302 RESID 130 (Q): N 116.700 116.700 117.140 -0.440 RESID 130 (Q): HA 3.760 3.760 4.037 -0.277 RESID 130 (Q): C 177.600 177.600 177.700 -0.100 RESID 130 (Q): CA 57.800 57.800 57.239 0.561 RESID 130 (Q): CB 28.300 28.300 29.108 -0.808 RESID 131 (N): N 114.200 114.200 118.007 -3.807 RESID 131 (N): HA 4.620 4.620 4.595 0.025 RESID 131 (N): C 176.600 176.600 176.275 0.325 RESID 131 (N): CA 52.300 52.300 53.750 -1.450 RESID 131 (N): CB 38.000 38.000 39.256 -1.256 RESID 132 (G): N 106.600 106.600 106.407 0.193 RESID 132 (G): C 175.300 175.300 174.658 0.642 RESID 132 (G): CA 45.200 45.200 45.028 0.172 RESID 133 (D): N 122.900 122.900 121.190 1.710 RESID 133 (D): HA 4.370 4.370 4.609 -0.239 RESID 133 (D): C 178.700 178.700 177.753 0.947 RESID 133 (D): CA 56.700 56.700 55.403 1.297 RESID 133 (D): CB 40.000 40.000 40.928 -0.928 RESID 134 (L): N 118.900 118.900 118.988 -0.088 RESID 134 (L): HA 3.780 3.780 4.079 -0.299 RESID 134 (L): C 177.300 177.300 178.009 -0.709 RESID 134 (L): CA 57.300 57.300 57.188 0.112 RESID 134 (L): CB 40.000 40.000 41.766 -1.766 RESID 135 (V): N 116.600 116.600 117.366 -0.766 RESID 135 (V): HA 3.400 3.400 3.759 -0.359 RESID 135 (V): C 178.300 178.300 178.210 0.090 RESID 135 (V): CA 66.800 66.800 65.612 1.188 RESID 135 (V): CB 31.200 31.200 30.805 0.395 RESID 136 (E): N 118.600 118.600 119.697 -1.097 RESID 136 (E): HA 4.020 4.020 4.082 -0.062 RESID 136 (E): C 178.800 178.800 178.833 -0.033 RESID 136 (E): CA 58.000 58.000 59.016 -1.016 RESID 136 (E): CB 28.500 28.500 28.887 -0.387 RESID 137 (E): N 119.500 119.500 120.519 -1.019 RESID 137 (E): HA 3.890 3.890 4.104 -0.214 RESID 137 (E): C 179.500 179.500 179.166 0.334 RESID 137 (E): CA 58.000 58.000 58.670 -0.670 RESID 137 (E): CB 28.600 28.600 29.294 -0.695 RESID 138 (L): N 117.400 117.400 119.287 -1.887 RESID 138 (L): HA 3.890 3.890 4.022 -0.132 RESID 138 (L): C 179.200 179.200 179.015 0.185 RESID 138 (L): CA 57.500 57.500 57.609 -0.109 RESID 138 (L): CB 39.300 39.300 41.903 -2.603 RESID 139 (K): N 121.100 121.100 119.334 1.766 RESID 139 (K): HA 3.850 3.850 4.077 -0.227 RESID 139 (K): C 180.900 180.900 179.666 1.234 RESID 139 (K): CA 59.600 59.600 59.283 0.316 RESID 139 (K): CB 31.800 31.800 32.026 -0.226 RESID 140 (K): N 119.800 119.800 120.808 -1.008 RESID 140 (K): HA 3.940 3.940 4.071 -0.131 RESID 140 (K): C 177.600 177.600 177.933 -0.333 RESID 140 (K): CA 58.700 58.700 58.934 -0.234 RESID 140 (K): CB 31.900 31.900 32.202 -0.302 RESID 141 (L): N 116.600 116.600 116.600 0.000 RESID 141 (L): HA 4.320 4.320 4.328 -0.008 RESID 141 (L): C 176.400 176.400 177.492 -1.092 RESID 141 (L): CA 53.600 53.600 54.620 -1.020 RESID 141 (L): CB 42.000 42.000 42.284 -0.284 RESID 142 (G): N 107.200 107.200 107.685 -0.485 RESID 142 (G): C 173.900 173.900 174.811 -0.911 RESID 142 (G): CA 45.000 45.000 45.487 -0.487 RESID 143 (I): N 121.600 121.600 120.652 0.948 RESID 143 (I): HA 4.020 4.020 4.004 0.016 RESID 143 (I): C 173.900 173.900 175.855 -1.955 RESID 143 (I): CA 60.000 60.000 61.690 -1.690 RESID 143 (I): CB 38.700 38.700 38.685 0.015 RESID 144 (H): N 128.000 128.000 126.950 1.050 RESID 144 (H): HA 4.340 4.340 4.661 -0.321 RESID 144 (H): C 173.800 173.800 174.778 -0.978 RESID 144 (H): CA 54.300 54.300 55.195 -0.895 RESID 144 (H): CB 28.600 28.600 30.113 -1.513 RESID 145 (S): N 121.400 121.400 123.453 -2.053 RESID 145 (S): HA 4.470 4.470 4.596 -0.126 RESID 145 (S): CA 57.800 57.800 58.604 -0.804 RESID 145 (S): CB 62.200 62.200 64.185 -1.985 RESID 146 (A): N 130.100 130.100 130.908 -0.808 RESID 146 (A): HA 4.180 4.180 4.311 -0.131 RESID 146 (A): C 178.100 178.100 179.070 -0.970 RESID 146 (A): CA 52.900 52.900 54.465 -1.565 RESID 146 (A): CB 17.700 17.700 19.025 -1.325 RESID 147 (L): N 117.800 117.800 117.850 -0.050 RESID 147 (L): HA 4.060 4.060 4.130 -0.070 RESID 147 (L): C 177.700 177.700 178.633 -0.933 RESID 147 (L): CA 55.100 55.100 55.422 -0.322 RESID 147 (L): CB 40.400 40.400 41.016 -0.616 RESID 148 (L): N 120.100 120.100 121.527 -1.427 RESID 148 (L): HA 4.180 4.180 3.918 0.262 RESID 148 (L): C 176.500 176.500 178.080 -1.580 RESID 148 (L): CA 54.700 54.700 58.009 -3.309 RESID 148 (L): CB 42.000 42.000 41.897 0.103 RESID 149 (D): N 121.900 121.900 117.237 4.663 RESID 149 (D): HA 4.600 4.600 4.737 -0.137 RESID 149 (D): C 174.800 174.800 175.523 -0.723 RESID 149 (D): CA 53.900 53.900 54.304 -0.404 RESID 149 (D): CB 40.600 40.600 41.375 -0.775 N HA C CA CB H RESID 3 (F): -0.387 -0.164 0.151 0.214 0.116 ----- RESID 4 (T): 3.164 -0.509 -0.884 -0.108 -2.119 ----- RESID 36 (A): 0.463 -0.364 0.356 0.369 -1.111 ----- RESID 37 (G): -0.376 ----- -0.815 0.062 ----- ----- RESID 38 (G): 0.013 ----- -0.651 0.141 ----- ----- RESID 39 (G): -0.309 ----- 0.050 -0.249 ----- ----- RESID 40 (G): -1.082 ----- -0.086 0.624 ----- ----- RESID 41 (S): 2.579 -0.032 -0.829 0.401 -0.342 ----- RESID 42 (A): 0.545 -0.234 0.032 -0.454 -1.204 ----- RESID 43 (E): 0.128 -0.092 0.474 0.110 -0.170 ----- RESID 44 (Q): -1.356 -0.198 0.044 -0.441 -0.351 ----- RESID 45 (L): 1.324 -0.131 -1.494 -1.190 -0.950 ----- RESID 46 (D): -1.510 -0.256 -1.100 -0.866 0.814 ----- RESID 47 (A): -4.883 -0.254 1.235 -0.407 -0.950 ----- RESID 48 (L): -0.572 -0.190 1.053 -0.248 -0.616 ----- RESID 49 (V): -1.445 -0.123 -1.291 -1.021 -0.109 ----- RESID 50 (K): -2.852 -0.252 0.909 1.096 1.123 ----- RESID 51 (K): -0.160 -0.198 -1.708 -0.351 -0.591 ----- RESID 52 (D): -3.234 0.170 -0.843 -0.737 2.192 ----- RESID 53 (K): 0.559 -0.307 0.807 1.920 -0.340 ----- RESID 54 (V): -0.867 -0.573 -0.779 1.142 -1.766 ----- RESID 55 (V): 2.781 -0.141 -0.035 0.555 1.102 ----- RESID 56 (V): -7.351 0.322 -1.062 -3.239 -0.391 ----- RESID 57 (F): -2.350 -0.054 0.790 -0.943 -1.042 ----- RESID 58 (L): 0.466 -0.148 0.322 -1.177 0.097 ----- RESID 59 (K): -2.686 0.009 -0.754 -0.357 0.552 ----- RESID 60 (G): 4.765 ----- -2.146 -1.861 ----- ----- RESID 61 (T): -3.027 -0.228 -1.201 -1.894 -1.372 ----- RESID 62 (P): ----- -0.421 0.323 0.135 -0.988 ----- RESID 63 (E): -2.433 -0.395 0.562 1.831 0.113 ----- RESID 64 (Q): -2.494 -0.282 -1.962 -0.346 -1.748 ----- RESID 65 (P): ----- -0.100 0.638 0.404 0.239 ----- RESID 66 (Q): -1.238 0.525 -1.793 -3.291 0.534 ----- RESID 67 (C): 1.575 0.122 2.299 1.228 3.081 ----- RESID 68 (G): ----- ----- 1.136 0.079 ----- ----- RESID 69 (F): 10.167 0.664 1.393 0.298 0.338 ----- RESID 70 (S): 8.413 -0.222 ----- 1.943 -1.144 ----- RESID 71 (N): -1.628 -0.360 -0.861 0.794 0.642 ----- RESID 72 (A): -3.852 -0.084 -0.031 -0.118 -0.217 ----- RESID 73 (V): 1.515 -0.233 -1.311 0.349 -0.387 ----- RESID 74 (V): -3.001 -0.269 0.711 -0.359 -0.606 ----- RESID 75 (Q): -0.371 -0.137 -0.323 -0.455 -1.021 ----- RESID 76 (I): -0.350 -0.092 -0.676 -0.790 -0.666 ----- RESID 77 (L): -1.891 -0.266 -0.809 -0.382 -2.246 ----- RESID 78 (R): -0.293 -0.236 1.489 -0.196 -0.618 ----- RESID 79 (L): 0.972 -0.150 -0.406 -0.199 -0.302 ----- RESID 80 (H): -2.818 -0.511 -0.551 0.233 1.755 ----- RESID 81 (G): 3.836 ----- 0.045 0.022 ----- ----- RESID 82 (V): -1.743 -0.723 0.046 0.670 -2.778 ----- RESID 83 (R): 2.820 0.049 0.867 0.536 0.159 ----- RESID 84 (D): 0.176 0.188 -0.727 0.094 -0.374 ----- RESID 85 (Y): -0.959 -0.017 -2.555 -1.285 0.691 ----- RESID 86 (A): 2.228 -0.309 -1.370 0.201 0.867 ----- RESID 87 (A): -5.381 0.627 -0.751 -1.961 2.503 ----- RESID 88 (Y): -3.431 0.218 -1.011 -1.060 1.088 ----- RESID 89 (N): -0.729 -0.117 1.584 -0.912 -0.717 ----- RESID 90 (V): -3.032 0.042 1.218 -0.926 -0.597 ----- RESID 91 (L): -1.579 -0.141 -0.823 -0.993 -1.743 ----- RESID 92 (D): -4.325 0.086 -0.926 -1.533 -0.948 ----- RESID 93 (D): -5.645 -0.034 -2.599 -1.582 -0.071 ----- RESID 94 (P): ----- -0.104 1.235 -0.540 -0.497 ----- RESID 95 (E): -0.477 -0.081 0.530 -0.659 0.139 ----- RESID 96 (L): 3.135 -0.116 -1.672 -0.289 -0.453 ----- RESID 97 (R): -1.667 -0.367 -2.231 -0.010 0.357 ----- RESID 98 (Q): -3.360 -0.351 -1.066 -1.358 -0.326 ----- RESID 99 (G): -1.217 ----- 0.521 -0.873 ----- ----- RESID 100 (I): -1.583 0.075 -0.827 -0.966 -0.513 ----- RESID 101 (K): 3.096 -0.206 0.363 -1.127 -0.322 ----- RESID 102 (D): -0.102 -0.181 -1.112 -0.894 -1.560 ----- RESID 103 (Y): 0.345 -0.150 -0.644 -0.206 0.953 ----- RESID 104 (S): -2.768 -0.351 -0.129 -1.034 -0.064 ----- RESID 105 (N): 0.339 -0.248 -0.573 -0.992 -0.847 ----- RESID 106 (W): 2.285 0.029 0.502 -1.615 -0.465 ----- RESID 107 (P): ----- -0.177 -0.438 -0.353 -0.556 ----- RESID 108 (T): -3.304 -0.251 -1.295 -1.610 -0.043 ----- RESID 109 (I): -2.472 -0.310 1.317 -1.870 -1.519 ----- RESID 110 (P): ----- 0.233 -0.103 -0.855 4.716 ----- RESID 111 (Q): -5.232 -0.158 0.770 1.156 0.802 ----- RESID 112 (V): 1.796 -0.358 -1.198 0.887 -2.673 ----- RESID 113 (Y): 2.198 -0.376 -0.896 0.143 0.455 ----- RESID 114 (L): -5.690 0.088 0.778 -1.677 -0.750 ----- RESID 115 (N): 2.180 0.056 -0.243 -1.342 0.555 ----- RESID 116 (G): 1.765 ----- -0.207 -0.946 ----- ----- RESID 117 (E): -0.463 -0.167 -0.138 -0.034 -1.374 ----- RESID 118 (F): -0.757 -1.269 0.691 -0.608 -1.470 ----- RESID 119 (V): 0.867 -0.362 -0.199 -0.127 -1.750 ----- RESID 120 (G): -4.310 ----- ----- -0.627 ----- ----- RESID 121 (G): 0.203 ----- -1.986 -0.565 ----- ----- RESID 122 (C): 0.176 -0.376 -1.330 0.202 0.167 ----- RESID 123 (D): -2.127 -0.046 1.188 0.548 -1.683 ----- RESID 124 (I): 0.768 -0.035 -0.854 0.302 -0.175 ----- RESID 125 (L): 0.866 -0.138 0.122 -1.144 -0.645 ----- RESID 126 (L): 1.895 -0.172 0.825 0.845 0.006 ----- RESID 127 (Q): 1.911 -0.216 0.065 0.981 -0.884 ----- RESID 128 (M): -1.195 0.247 0.862 -1.436 0.942 ----- RESID 129 (H): 2.895 -0.017 -0.629 -0.748 1.302 ----- RESID 130 (Q): -0.440 -0.277 -0.100 0.561 -0.808 ----- RESID 131 (N): -3.807 0.025 0.325 -1.450 -1.256 ----- RESID 132 (G): 0.193 ----- 0.642 0.172 ----- ----- RESID 133 (D): 1.710 -0.239 0.947 1.297 -0.928 ----- RESID 134 (L): -0.088 -0.299 -0.709 0.112 -1.766 ----- RESID 135 (V): -0.766 -0.359 0.090 1.188 0.395 ----- RESID 136 (E): -1.097 -0.062 -0.033 -1.016 -0.387 ----- RESID 137 (E): -1.019 -0.214 0.334 -0.670 -0.695 ----- RESID 138 (L): -1.887 -0.132 0.185 -0.109 -2.603 ----- RESID 139 (K): 1.766 -0.227 1.234 0.316 -0.226 ----- RESID 140 (K): -1.008 -0.131 -0.333 -0.234 -0.302 ----- RESID 141 (L): 0.000 -0.008 -1.092 -1.020 -0.284 ----- RESID 142 (G): -0.485 ----- -0.911 -0.487 ----- ----- RESID 143 (I): 0.948 0.016 -1.955 -1.690 0.015 ----- RESID 144 (H): 1.050 -0.321 -0.978 -0.895 -1.513 ----- RESID 145 (S): -2.053 -0.126 ----- -0.804 -1.985 ----- RESID 146 (A): -0.808 -0.131 -0.970 -1.565 -1.325 ----- RESID 147 (L): -0.050 -0.070 -0.933 -0.322 -0.616 ----- RESID 148 (L): -1.427 0.262 -1.580 -3.309 0.103 ----- RESID 149 (D): 4.663 -0.137 -0.723 -0.404 -0.775 ----- DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 110 Average Difference: 0.434 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 117 Average Difference: 0.143 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 114 Average Difference: 0.270 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 117 Average Difference: 0.396 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 104 Average Difference: 0.346 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.308 0.052 RESID 2 (S): C 173.800 173.800 173.974 -0.174 RESID 2 (S): CA 58.000 58.000 57.542 0.458 RESID 2 (S): CB 63.100 63.100 62.721 0.379 RESID 3 (F): N 122.000 122.000 124.587 -2.587 RESID 3 (F): HA 4.610 4.610 4.510 0.100 RESID 3 (F): C 175.300 175.300 177.070 -1.770 RESID 3 (F): CA 57.300 57.300 58.408 -1.108 RESID 3 (F): CB 39.300 39.300 39.355 -0.055 RESID 4 (T): N 116.900 116.900 114.985 1.915 RESID 4 (T): HA 4.180 4.180 4.396 -0.216 RESID 4 (T): C 173.800 173.800 175.858 -2.058 RESID 4 (T): CA 61.000 61.000 61.968 -0.968 RESID 4 (T): CB 69.300 69.300 69.665 -0.364 RESID 36 (A): N 123.600 123.600 123.133 0.467 RESID 36 (A): HA 4.230 4.230 4.824 -0.594 RESID 36 (A): C 178.100 178.100 175.197 2.903 RESID 36 (A): CA 52.000 52.000 51.894 0.106 RESID 36 (A): CB 18.700 18.700 21.387 -2.687 RESID 37 (G): N 108.200 108.200 106.014 2.186 RESID 37 (G): C 174.500 174.500 173.174 1.326 RESID 37 (G): CA 44.800 44.800 45.162 -0.362 RESID 38 (G): N 108.200 108.200 106.109 2.091 RESID 38 (G): C 174.500 174.500 172.658 1.842 RESID 38 (G): CA 44.700 44.700 45.194 -0.494 RESID 39 (G): N 108.600 108.600 105.921 2.679 RESID 39 (G): C 174.100 174.100 175.387 -1.287 RESID 39 (G): CA 44.800 44.800 44.617 0.183 RESID 40 (G): N 107.700 107.700 110.275 -2.575 RESID 40 (G): C 174.100 174.100 174.470 -0.370 RESID 40 (G): CA 44.700 44.700 45.937 -1.237 RESID 41 (S): N 115.700 115.700 114.420 1.280 RESID 41 (S): HA 4.220 4.220 4.778 -0.558 RESID 41 (S): C 174.800 174.800 174.689 0.111 RESID 41 (S): CA 58.400 58.400 56.325 2.075 RESID 41 (S): CB 63.100 63.100 64.236 -1.136 RESID 42 (A): N 124.700 124.700 123.160 1.540 RESID 42 (A): HA 3.950 3.950 4.266 -0.316 RESID 42 (A): C 178.800 178.800 179.064 -0.264 RESID 42 (A): CA 54.700 54.700 55.465 -0.765 RESID 42 (A): CB 17.700 17.700 18.864 -1.164 RESID 43 (E): N 116.700 116.700 116.560 0.140 RESID 43 (E): HA 3.950 3.950 4.007 -0.057 RESID 43 (E): C 178.800 178.800 178.234 0.566 RESID 43 (E): CA 58.500 58.500 58.328 0.172 RESID 43 (E): CB 28.600 28.600 28.790 -0.189 RESID 44 (Q): N 119.400 119.400 120.909 -1.509 RESID 44 (Q): HA 3.970 3.970 4.115 -0.145 RESID 44 (Q): C 178.200 178.200 178.235 -0.035 RESID 44 (Q): CA 57.600 57.600 58.070 -0.470 RESID 44 (Q): CB 28.100 28.100 28.448 -0.348 RESID 45 (L): N 121.700 121.700 120.159 1.541 RESID 45 (L): HA 3.570 3.570 3.686 -0.116 RESID 45 (L): C 177.300 177.300 178.865 -1.565 RESID 45 (L): CA 56.500 56.500 57.808 -1.308 RESID 45 (L): CB 39.500 39.500 40.407 -0.907 RESID 46 (D): N 118.000 118.000 119.160 -1.160 RESID 46 (D): HA 4.030 4.030 4.349 -0.319 RESID 46 (D): C 176.800 176.800 177.978 -1.178 RESID 46 (D): CA 56.600 56.600 57.647 -1.047 RESID 46 (D): CB 41.600 41.600 40.866 0.734 RESID 47 (A): N 116.100 116.100 120.538 -4.438 RESID 47 (A): HA 3.890 3.890 4.160 -0.270 RESID 47 (A): C 180.300 180.300 178.723 1.577 RESID 47 (A): CA 54.000 54.000 54.407 -0.407 RESID 47 (A): CB 17.400 17.400 18.545 -1.145 RESID 48 (L): N 117.800 117.800 119.377 -1.577 RESID 48 (L): HA 3.840 3.840 4.076 -0.236 RESID 48 (L): C 180.100 180.100 178.936 1.164 RESID 48 (L): CA 57.400 57.400 57.788 -0.388 RESID 48 (L): CB 41.900 41.900 42.736 -0.835 RESID 49 (V): N 112.100 112.100 115.017 -2.917 RESID 49 (V): HA 3.880 3.880 3.867 0.013 RESID 49 (V): C 176.000 176.000 177.561 -1.561 RESID 49 (V): CA 64.200 64.200 66.258 -2.058 RESID 49 (V): CB 31.000 31.000 31.394 -0.394 RESID 50 (K): N 115.400 115.400 119.373 -3.973 RESID 50 (K): HA 4.160 4.160 4.279 -0.119 RESID 50 (K): C 177.900 177.900 177.586 0.314 RESID 50 (K): CA 56.200 56.200 56.669 -0.469 RESID 50 (K): CB 32.400 32.400 31.448 0.952 RESID 51 (K): N 119.000 119.000 118.938 0.062 RESID 51 (K): HA 3.920 3.920 4.134 -0.214 RESID 51 (K): C 174.700 174.700 176.526 -1.826 RESID 51 (K): CA 58.000 58.000 58.450 -0.450 RESID 51 (K): CB 32.300 32.300 33.012 -0.712 RESID 52 (D): N 113.400 113.400 116.708 -3.308 RESID 52 (D): HA 4.990 4.990 4.856 0.134 RESID 52 (D): C 174.400 174.400 174.884 -0.484 RESID 52 (D): CA 51.800 51.800 52.666 -0.866 RESID 52 (D): CB 45.600 45.600 43.411 2.189 RESID 53 (K): N 119.500 119.500 119.140 0.360 RESID 53 (K): HA 4.010 4.010 4.410 -0.400 RESID 53 (K): C 176.100 176.100 176.959 -0.859 RESID 53 (K): CA 59.800 59.800 57.501 2.299 RESID 53 (K): CB 32.600 32.600 32.794 -0.194 RESID 54 (V): N 117.700 117.700 118.490 -0.790 RESID 54 (V): HA 4.620 4.620 4.916 -0.296 RESID 54 (V): C 173.700 173.700 174.420 -0.720 RESID 54 (V): CA 60.900 60.900 61.387 -0.487 RESID 54 (V): CB 32.300 32.300 33.907 -1.607 RESID 55 (V): N 127.100 127.100 123.465 3.635 RESID 55 (V): HA 4.950 4.950 5.116 -0.166 RESID 55 (V): C 174.400 174.400 174.706 -0.306 RESID 55 (V): CA 60.600 60.600 59.956 0.644 RESID 55 (V): CB 35.200 35.200 34.374 0.826 RESID 56 (V): N 119.700 119.700 125.581 -5.881 RESID 56 (V): HA 5.440 5.440 5.119 0.321 RESID 56 (V): C 173.400 173.400 174.365 -0.965 RESID 56 (V): CA 58.000 58.000 61.089 -3.089 RESID 56 (V): CB 34.800 34.800 36.002 -1.202 RESID 57 (F): N 122.400 122.400 124.419 -2.019 RESID 57 (F): HA 5.210 5.210 5.305 -0.095 RESID 57 (F): C 174.800 174.800 174.170 0.630 RESID 57 (F): CA 56.400 56.400 57.310 -0.910 RESID 57 (F): CB 40.700 40.700 41.823 -1.123 RESID 58 (L): N 120.500 120.500 120.192 0.308 RESID 58 (L): HA 4.700 4.700 5.047 -0.347 RESID 58 (L): C 175.500 175.500 175.812 -0.312 RESID 58 (L): CA 53.000 53.000 54.086 -1.086 RESID 58 (L): CB 45.100 45.100 45.807 -0.707 RESID 59 (K): N 117.800 117.800 121.134 -3.334 RESID 59 (K): HA 4.350 4.350 4.489 -0.139 RESID 59 (K): C 175.200 175.200 175.919 -0.719 RESID 59 (K): CA 56.100 56.100 56.272 -0.172 RESID 59 (K): CB 31.300 31.300 30.806 0.494 RESID 60 (G): N 114.800 114.800 110.224 4.576 RESID 60 (G): C 170.300 170.300 172.421 -2.121 RESID 60 (G): CA 43.900 43.900 45.545 -1.645 RESID 61 (T): N 107.800 107.800 110.463 -2.663 RESID 61 (T): HA 4.740 4.740 4.971 -0.231 RESID 61 (T): C 173.100 173.100 174.049 -0.949 RESID 61 (T): CA 57.400 57.400 58.623 -1.222 RESID 61 (T): CB 68.800 68.800 70.447 -1.647 RESID 62 (P): HA 3.970 3.970 4.433 -0.463 RESID 62 (P): C 177.200 177.200 177.572 -0.372 RESID 62 (P): CA 64.900 64.900 65.088 -0.188 RESID 62 (P): CB 31.100 31.100 32.196 -1.096 RESID 63 (E): N 111.900 111.900 115.314 -3.414 RESID 63 (E): HA 3.940 3.940 4.252 -0.312 RESID 63 (E): C 176.500 176.500 176.340 0.160 RESID 63 (E): CA 58.100 58.100 56.684 1.416 RESID 63 (E): CB 29.200 29.200 28.897 0.303 RESID 64 (Q): N 117.700 117.700 120.155 -2.455 RESID 64 (Q): HA 4.480 4.480 4.796 -0.316 RESID 64 (Q): C 171.500 171.500 173.706 -2.206 RESID 64 (Q): CA 52.400 52.400 52.200 0.200 RESID 64 (Q): CB 29.100 29.100 30.486 -1.386 RESID 65 (P): HA 4.550 4.550 4.676 -0.126 RESID 65 (P): C 177.900 177.900 177.831 0.069 RESID 65 (P): CA 63.000 63.000 62.738 0.262 RESID 65 (P): CB 31.700 31.700 30.837 0.863 RESID 66 (Q): N 119.700 119.700 124.314 -4.614 RESID 66 (Q): HA 4.500 4.500 4.045 0.455 RESID 66 (Q): C 174.400 174.400 175.603 -1.203 RESID 66 (Q): CA 54.600 54.600 58.444 -3.844 RESID 66 (Q): CB 29.100 29.100 28.077 1.023 RESID 67 (C): N 116.700 116.700 118.252 -1.552 RESID 67 (C): HA 4.700 4.700 4.626 0.074 RESID 67 (C): C 176.500 176.500 174.863 1.637 RESID 67 (C): CA 58.700 58.700 58.514 0.186 RESID 67 (C): CB 32.800 32.800 26.928 5.872 RESID 68 (G): C 176.500 176.500 174.458 2.042 RESID 68 (G): CA 45.900 45.900 46.717 -0.817 RESID 69 (F): N 125.800 125.800 117.912 7.888 RESID 69 (F): HA 4.710 4.710 4.759 -0.049 RESID 69 (F): C 178.300 178.300 176.304 1.996 RESID 69 (F): CA 59.900 59.900 58.342 1.558 RESID 69 (F): CB 37.900 37.900 41.018 -3.118 RESID 70 (S): N 124.200 124.200 116.244 7.956 RESID 70 (S): HA 3.980 3.980 4.169 -0.189 RESID 70 (S): CA 63.800 63.800 61.887 1.913 RESID 70 (S): CB 62.000 62.000 63.174 -1.174 RESID 71 (N): N 118.500 118.500 119.325 -0.825 RESID 71 (N): HA 4.150 4.150 4.491 -0.341 RESID 71 (N): C 175.800 175.800 176.596 -0.796 RESID 71 (N): CA 56.400 56.400 56.104 0.296 RESID 71 (N): CB 38.800 38.800 37.360 1.440 RESID 72 (A): N 119.900 119.900 123.598 -3.698 RESID 72 (A): HA 3.980 3.980 4.029 -0.049 RESID 72 (A): C 179.700 179.700 179.670 0.030 RESID 72 (A): CA 54.800 54.800 54.692 0.108 RESID 72 (A): CB 17.700 17.700 18.086 -0.386 RESID 73 (V): N 115.700 115.700 114.117 1.583 RESID 73 (V): HA 3.340 3.340 3.658 -0.318 RESID 73 (V): C 176.300 176.300 177.419 -1.119 RESID 73 (V): CA 66.200 66.200 65.612 0.588 RESID 73 (V): CB 31.100 31.100 31.586 -0.486 RESID 74 (V): N 118.100 118.100 120.834 -2.734 RESID 74 (V): HA 3.330 3.330 3.638 -0.308 RESID 74 (V): C 178.800 178.800 178.289 0.511 RESID 74 (V): CA 66.100 66.100 65.600 0.500 RESID 74 (V): CB 31.100 31.100 30.848 0.252 RESID 75 (Q): N 119.000 119.000 119.863 -0.863 RESID 75 (Q): HA 3.910 3.910 3.995 -0.085 RESID 75 (Q): C 178.500 178.500 178.846 -0.346 RESID 75 (Q): CA 57.900 57.900 59.150 -1.250 RESID 75 (Q): CB 27.100 27.100 28.225 -1.125 RESID 76 (I): N 120.600 120.600 120.415 0.185 RESID 76 (I): HA 3.320 3.320 3.390 -0.070 RESID 76 (I): C 177.600 177.600 178.354 -0.754 RESID 76 (I): CA 64.700 64.700 65.216 -0.516 RESID 76 (I): CB 36.900 36.900 37.592 -0.692 RESID 77 (L): N 117.800 117.800 119.584 -1.784 RESID 77 (L): HA 3.730 3.730 3.985 -0.255 RESID 77 (L): C 178.400 178.400 179.164 -0.764 RESID 77 (L): CA 58.100 58.100 58.385 -0.285 RESID 77 (L): CB 39.400 39.400 41.650 -2.250 RESID 78 (R): N 118.800 118.800 119.584 -0.784 RESID 78 (R): HA 4.080 4.080 4.241 -0.161 RESID 78 (R): C 180.800 180.800 179.462 1.338 RESID 78 (R): CA 58.900 58.900 58.982 -0.082 RESID 78 (R): CB 29.300 29.300 29.668 -0.368 RESID 79 (L): N 123.200 123.200 121.812 1.388 RESID 79 (L): HA 3.890 3.890 4.058 -0.168 RESID 79 (L): C 178.200 178.200 178.672 -0.472 RESID 79 (L): CA 57.500 57.500 57.597 -0.097 RESID 79 (L): CB 41.500 41.500 41.838 -0.338 RESID 80 (H): N 112.200 112.200 114.893 -2.693 RESID 80 (H): HA 4.100 4.100 4.594 -0.494 RESID 80 (H): C 176.000 176.000 176.667 -0.667 RESID 80 (H): CA 58.000 58.000 57.498 0.501 RESID 80 (H): CB 31.700 31.700 29.776 1.924 RESID 81 (G): N 111.700 111.700 107.847 3.853 RESID 81 (G): C 174.000 174.000 174.300 -0.300 RESID 81 (G): CA 45.600 45.600 45.743 -0.143 RESID 82 (V): N 120.400 120.400 123.331 -2.931 RESID 82 (V): HA 3.810 3.810 4.201 -0.391 RESID 82 (V): C 174.800 174.800 175.148 -0.348 RESID 82 (V): CA 62.200 62.200 62.447 -0.247 RESID 82 (V): CB 29.700 29.700 31.212 -1.512 RESID 83 (R): N 126.600 126.600 124.583 2.017 RESID 83 (R): HA 4.360 4.360 4.378 -0.018 RESID 83 (R): C 176.000 176.000 175.535 0.465 RESID 83 (R): CA 55.600 55.600 55.739 -0.140 RESID 83 (R): CB 31.100 31.100 30.941 0.159 RESID 84 (D): N 118.400 118.400 119.558 -1.158 RESID 84 (D): HA 4.550 4.550 4.552 -0.002 RESID 84 (D): C 174.200 174.200 175.162 -0.962 RESID 84 (D): CA 53.000 53.000 53.484 -0.484 RESID 84 (D): CB 40.000 40.000 40.574 -0.574 RESID 85 (Y): N 116.200 116.200 117.630 -1.430 RESID 85 (Y): HA 4.750 4.750 4.829 -0.079 RESID 85 (Y): C 173.100 173.100 175.748 -2.648 RESID 85 (Y): CA 55.000 55.000 56.176 -1.176 RESID 85 (Y): CB 39.200 39.200 38.721 0.479 RESID 86 (A): N 125.000 125.000 122.944 2.056 RESID 86 (A): HA 4.220 4.220 4.488 -0.268 RESID 86 (A): C 174.300 174.300 175.623 -1.323 RESID 86 (A): CA 50.800 50.800 50.542 0.258 RESID 86 (A): CB 20.400 20.400 19.369 1.031 RESID 87 (A): N 124.400 124.400 129.672 -5.272 RESID 87 (A): HA 5.170 5.170 4.506 0.664 RESID 87 (A): C 175.400 175.400 176.191 -0.791 RESID 87 (A): CA 48.900 48.900 50.944 -2.044 RESID 87 (A): CB 21.400 21.400 18.870 2.530 RESID 88 (Y): N 121.100 121.100 124.712 -3.612 RESID 88 (Y): HA 4.490 4.490 4.290 0.200 RESID 88 (Y): C 174.100 174.100 175.013 -0.913 RESID 88 (Y): CA 56.900 56.900 57.880 -0.980 RESID 88 (Y): CB 40.200 40.200 39.015 1.185 RESID 89 (N): N 122.300 122.300 123.787 -1.487 RESID 89 (N): HA 5.190 5.190 5.291 -0.101 RESID 89 (N): C 178.000 178.000 176.765 1.235 RESID 89 (N): CA 50.800 50.800 51.841 -1.041 RESID 89 (N): CB 38.000 38.000 38.873 -0.873 RESID 90 (V): N 117.900 117.900 122.712 -4.812 RESID 90 (V): HA 4.180 4.180 4.034 0.146 RESID 90 (V): C 176.700 176.700 175.924 0.776 RESID 90 (V): CA 62.200 62.200 63.922 -1.722 RESID 90 (V): CB 30.500 30.500 30.856 -0.356 RESID 91 (L): N 118.900 118.900 120.075 -1.175 RESID 91 (L): HA 4.060 4.060 4.138 -0.078 RESID 91 (L): C 177.500 177.500 178.351 -0.851 RESID 91 (L): CA 56.000 56.000 56.893 -0.893 RESID 91 (L): CB 40.400 40.400 41.379 -0.979 RESID 92 (D): N 115.500 115.500 119.148 -3.648 RESID 92 (D): HA 4.670 4.670 4.581 0.089 RESID 92 (D): C 175.500 175.500 176.153 -0.653 RESID 92 (D): CA 54.100 54.100 56.141 -2.041 RESID 92 (D): CB 41.000 41.000 41.754 -0.754 RESID 93 (D): N 115.000 115.000 118.606 -3.606 RESID 93 (D): HA 5.030 5.030 5.122 -0.092 RESID 93 (D): C 172.800 172.800 175.081 -2.281 RESID 93 (D): CA 50.500 50.500 51.604 -1.104 RESID 93 (D): CB 41.900 41.900 42.541 -0.641 RESID 94 (P): HA 4.270 4.270 4.442 -0.172 RESID 94 (P): C 179.300 179.300 177.846 1.454 RESID 94 (P): CA 64.100 64.100 65.016 -0.916 RESID 94 (P): CB 31.800 31.800 32.461 -0.661 RESID 95 (E): N 118.600 118.600 118.485 0.115 RESID 95 (E): HA 4.040 4.040 4.144 -0.104 RESID 95 (E): C 179.500 179.500 179.239 0.261 RESID 95 (E): CA 58.600 58.600 59.243 -0.644 RESID 95 (E): CB 28.600 28.600 28.595 0.005 RESID 96 (L): N 123.800 123.800 120.598 3.202 RESID 96 (L): HA 3.890 3.890 3.990 -0.100 RESID 96 (L): C 177.200 177.200 178.840 -1.640 RESID 96 (L): CA 57.100 57.100 57.336 -0.236 RESID 96 (L): CB 41.300 41.300 41.717 -0.417 RESID 97 (R): N 117.900 117.900 119.409 -1.509 RESID 97 (R): HA 3.540 3.540 3.866 -0.326 RESID 97 (R): C 176.400 176.400 178.374 -1.974 RESID 97 (R): CA 59.900 59.900 60.064 -0.164 RESID 97 (R): CB 30.400 30.400 30.008 0.393 RESID 98 (Q): N 114.400 114.400 118.143 -3.743 RESID 98 (Q): HA 3.820 3.820 4.033 -0.213 RESID 98 (Q): C 177.500 177.500 178.309 -0.809 RESID 98 (Q): CA 56.900 56.900 58.848 -1.948 RESID 98 (Q): CB 28.000 28.000 28.525 -0.525 RESID 99 (G): N 107.700 107.700 108.609 -0.909 RESID 99 (G): C 176.700 176.700 176.120 0.580 RESID 99 (G): CA 46.500 46.500 47.382 -0.882 RESID 100 (I): N 120.900 120.900 122.248 -1.348 RESID 100 (I): HA 3.980 3.980 3.894 0.086 RESID 100 (I): C 176.800 176.800 177.198 -0.398 RESID 100 (I): CA 60.500 60.500 60.642 -0.142 RESID 100 (I): CB 37.500 37.500 37.827 -0.327 RESID 101 (K): N 124.600 124.600 121.332 3.268 RESID 101 (K): HA 4.080 4.080 4.236 -0.156 RESID 101 (K): C 178.900 178.900 179.088 -0.188 RESID 101 (K): CA 58.700 58.700 59.925 -1.225 RESID 101 (K): CB 31.800 31.800 32.068 -0.268 RESID 102 (D): N 118.700 118.700 119.499 -0.799 RESID 102 (D): HA 4.250 4.250 4.480 -0.230 RESID 102 (D): C 177.700 177.700 178.788 -1.088 RESID 102 (D): CA 56.200 56.200 57.253 -1.053 RESID 102 (D): CB 39.700 39.700 41.192 -1.492 RESID 103 (Y): N 120.300 120.300 121.238 -0.938 RESID 103 (Y): HA 4.060 4.060 4.222 -0.162 RESID 103 (Y): C 176.600 176.600 177.056 -0.456 RESID 103 (Y): CA 60.500 60.500 60.601 -0.101 RESID 103 (Y): CB 39.900 39.900 38.823 1.077 RESID 104 (S): N 110.900 110.900 114.269 -3.369 RESID 104 (S): HA 3.900 3.900 4.320 -0.420 RESID 104 (S): C 174.600 174.600 173.965 0.635 RESID 104 (S): CA 57.700 57.700 58.397 -0.697 RESID 104 (S): CB 63.900 63.900 64.146 -0.246 RESID 105 (N): N 117.900 117.900 117.878 0.022 RESID 105 (N): HA 4.200 4.200 4.407 -0.207 RESID 105 (N): C 173.200 173.200 173.911 -0.711 RESID 105 (N): CA 53.800 53.800 54.765 -0.965 RESID 105 (N): CB 37.200 37.200 37.863 -0.663 RESID 106 (W): N 120.600 120.600 118.442 2.158 RESID 106 (W): HA 5.080 5.080 5.062 0.018 RESID 106 (W): C 175.400 175.400 174.618 0.782 RESID 106 (W): CA 53.500 53.500 55.047 -1.548 RESID 106 (W): CB 31.000 31.000 31.976 -0.976 RESID 107 (P): HA 4.170 4.170 4.388 -0.218 RESID 107 (P): C 175.900 175.900 176.567 -0.667 RESID 107 (P): CA 63.700 63.700 64.539 -0.839 RESID 107 (P): CB 31.600 31.600 32.148 -0.548 RESID 108 (T): N 110.500 110.500 112.807 -2.307 RESID 108 (T): HA 4.300 4.300 4.576 -0.276 RESID 108 (T): C 171.400 171.400 172.353 -0.953 RESID 108 (T): CA 60.400 60.400 61.807 -1.407 RESID 108 (T): CB 70.400 70.400 70.690 -0.290 RESID 109 (I): N 123.100 123.100 121.015 2.085 RESID 109 (I): HA 4.260 4.260 4.778 -0.518 RESID 109 (I): C 175.000 175.000 173.837 1.163 RESID 109 (I): CA 55.900 55.900 57.674 -1.774 RESID 109 (I): CB 40.100 40.100 38.748 1.352 RESID 110 (P): HA 5.340 5.340 5.440 -0.100 RESID 110 (P): C 175.600 175.600 175.922 -0.322 RESID 110 (P): CA 61.500 61.500 61.785 -0.285 RESID 110 (P): CB 37.500 37.500 33.087 4.413 RESID 111 (Q): N 114.700 114.700 119.152 -4.452 RESID 111 (Q): HA 4.930 4.930 5.329 -0.399 RESID 111 (Q): C 174.100 174.100 174.399 -0.299 RESID 111 (Q): CA 55.400 55.400 54.530 0.870 RESID 111 (Q): CB 33.900 33.900 33.897 0.003 RESID 112 (V): N 121.000 121.000 118.401 2.599 RESID 112 (V): HA 4.780 4.780 5.253 -0.473 RESID 112 (V): C 172.300 172.300 173.729 -1.429 RESID 112 (V): CA 61.200 61.200 59.562 1.637 RESID 112 (V): CB 33.500 33.500 35.290 -1.790 RESID 113 (Y): N 128.400 128.400 122.590 5.810 RESID 113 (Y): HA 4.970 4.970 5.276 -0.306 RESID 113 (Y): C 173.800 173.800 174.575 -0.775 RESID 113 (Y): CA 56.700 56.700 56.678 0.022 RESID 113 (Y): CB 41.000 41.000 41.775 -0.775 RESID 114 (L): N 117.900 117.900 123.324 -5.424 RESID 114 (L): HA 5.330 5.330 5.240 0.090 RESID 114 (L): C 178.300 178.300 177.407 0.893 RESID 114 (L): CA 52.100 52.100 53.503 -1.403 RESID 114 (L): CB 43.300 43.300 43.627 -0.327 RESID 115 (N): N 125.000 125.000 123.704 1.296 RESID 115 (N): HA 4.500 4.500 4.279 0.221 RESID 115 (N): C 175.500 175.500 175.675 -0.175 RESID 115 (N): CA 52.700 52.700 53.988 -1.288 RESID 115 (N): CB 38.700 38.700 37.609 1.091 RESID 116 (G): N 105.000 105.000 102.264 2.736 RESID 116 (G): C 172.900 172.900 173.933 -1.033 RESID 116 (G): CA 45.100 45.100 45.622 -0.522 RESID 117 (E): N 118.900 118.900 120.571 -1.671 RESID 117 (E): HA 4.750 4.750 4.933 -0.183 RESID 117 (E): C 174.700 174.700 175.360 -0.660 RESID 117 (E): CA 54.000 54.000 54.481 -0.481 RESID 117 (E): CB 31.600 31.600 32.642 -1.042 RESID 118 (F): N 124.400 124.400 124.560 -0.160 RESID 118 (F): HA 3.190 3.190 4.100 -0.910 RESID 118 (F): C 175.500 175.500 175.257 0.243 RESID 118 (F): CA 57.500 57.500 57.927 -0.427 RESID 118 (F): CB 38.100 38.100 39.810 -1.710 RESID 119 (V): N 126.900 126.900 122.626 4.274 RESID 119 (V): HA 3.710 3.710 4.256 -0.546 RESID 119 (V): C 174.200 174.200 175.032 -0.832 RESID 119 (V): CA 61.900 61.900 61.670 0.230 RESID 119 (V): CB 32.400 32.400 33.448 -1.048 RESID 120 (G): N 101.400 101.400 107.491 -6.091 RESID 120 (G): CA 44.100 44.100 44.728 -0.628 RESID 121 (G): N 106.300 106.300 105.813 0.487 RESID 121 (G): C 173.100 173.100 175.261 -2.161 RESID 121 (G): CA 43.200 43.200 43.799 -0.599 RESID 122 (C): N 119.400 119.400 120.177 -0.777 RESID 122 (C): HA 3.660 3.660 4.131 -0.471 RESID 122 (C): C 174.800 174.800 176.211 -1.411 RESID 122 (C): CA 61.800 61.800 62.440 -0.640 RESID 122 (C): CB 26.600 26.600 26.900 -0.300 RESID 123 (D): N 117.700 117.700 118.802 -1.102 RESID 123 (D): HA 4.240 4.240 4.620 -0.380 RESID 123 (D): C 179.100 179.100 177.284 1.816 RESID 123 (D): CA 57.700 57.700 56.597 1.103 RESID 123 (D): CB 39.200 39.200 40.836 -1.636 RESID 124 (I): N 120.700 120.700 118.844 1.856 RESID 124 (I): HA 3.720 3.720 4.030 -0.310 RESID 124 (I): C 177.200 177.200 177.767 -0.567 RESID 124 (I): CA 63.100 63.100 62.094 1.006 RESID 124 (I): CB 37.000 37.000 38.045 -1.045 RESID 125 (L): N 122.000 122.000 122.403 -0.403 RESID 125 (L): HA 3.830 3.830 4.003 -0.173 RESID 125 (L): C 178.800 178.800 178.903 -0.103 RESID 125 (L): CA 57.400 57.400 58.630 -1.230 RESID 125 (L): CB 40.800 40.800 41.791 -0.991 RESID 126 (L): N 118.200 118.200 116.502 1.698 RESID 126 (L): HA 3.960 3.960 4.109 -0.149 RESID 126 (L): C 179.100 179.100 178.453 0.647 RESID 126 (L): CA 57.800 57.800 57.221 0.579 RESID 126 (L): CB 40.800 40.800 40.894 -0.094 RESID 127 (Q): N 119.900 119.900 117.857 2.043 RESID 127 (Q): HA 3.970 3.970 4.228 -0.258 RESID 127 (Q): C 178.200 178.200 178.305 -0.105 RESID 127 (Q): CA 59.000 59.000 57.976 1.024 RESID 127 (Q): CB 27.900 27.900 28.901 -1.001 RESID 128 (M): N 117.500 117.500 118.620 -1.120 RESID 128 (M): HA 4.360 4.360 4.511 -0.151 RESID 128 (M): C 179.600 179.600 179.041 0.559 RESID 128 (M): CA 57.800 57.800 58.742 -0.942 RESID 128 (M): CB 33.500 33.500 32.807 0.693 RESID 129 (H): N 122.300 122.300 119.683 2.617 RESID 129 (H): HA 4.350 4.350 4.386 -0.036 RESID 129 (H): C 177.000 177.000 177.665 -0.665 RESID 129 (H): CA 59.200 59.200 60.095 -0.895 RESID 129 (H): CB 31.100 31.100 29.808 1.292 RESID 130 (Q): N 116.700 116.700 117.026 -0.326 RESID 130 (Q): HA 3.760 3.760 4.135 -0.375 RESID 130 (Q): C 177.600 177.600 177.550 0.050 RESID 130 (Q): CA 57.800 57.800 57.252 0.548 RESID 130 (Q): CB 28.300 28.300 29.252 -0.952 RESID 131 (N): N 114.200 114.200 117.767 -3.567 RESID 131 (N): HA 4.620 4.620 4.647 -0.027 RESID 131 (N): C 176.600 176.600 176.437 0.163 RESID 131 (N): CA 52.300 52.300 53.894 -1.594 RESID 131 (N): CB 38.000 38.000 40.124 -2.124 RESID 132 (G): N 106.600 106.600 109.164 -2.564 RESID 132 (G): C 175.300 175.300 174.453 0.847 RESID 132 (G): CA 45.200 45.200 45.024 0.176 RESID 133 (D): N 122.900 122.900 121.936 0.964 RESID 133 (D): HA 4.370 4.370 4.545 -0.175 RESID 133 (D): C 178.700 178.700 177.727 0.973 RESID 133 (D): CA 56.700 56.700 56.509 0.191 RESID 133 (D): CB 40.000 40.000 40.620 -0.620 RESID 134 (L): N 118.900 118.900 119.014 -0.114 RESID 134 (L): HA 3.780 3.780 4.097 -0.317 RESID 134 (L): C 177.300 177.300 178.087 -0.787 RESID 134 (L): CA 57.300 57.300 57.194 0.106 RESID 134 (L): CB 40.000 40.000 41.623 -1.623 RESID 135 (V): N 116.600 116.600 119.185 -2.585 RESID 135 (V): HA 3.400 3.400 3.608 -0.208 RESID 135 (V): C 178.300 178.300 177.849 0.451 RESID 135 (V): CA 66.800 66.800 67.060 -0.260 RESID 135 (V): CB 31.200 31.200 31.505 -0.305 RESID 136 (E): N 118.600 118.600 119.443 -0.843 RESID 136 (E): HA 4.020 4.020 4.009 0.011 RESID 136 (E): C 178.800 178.800 179.058 -0.258 RESID 136 (E): CA 58.000 58.000 59.423 -1.423 RESID 136 (E): CB 28.500 28.500 28.895 -0.396 RESID 137 (E): N 119.500 119.500 120.478 -0.978 RESID 137 (E): HA 3.890 3.890 4.202 -0.312 RESID 137 (E): C 179.500 179.500 179.359 0.141 RESID 137 (E): CA 58.000 58.000 59.304 -1.304 RESID 137 (E): CB 28.600 28.600 29.298 -0.698 RESID 138 (L): N 117.400 117.400 119.145 -1.745 RESID 138 (L): HA 3.890 3.890 3.994 -0.104 RESID 138 (L): C 179.200 179.200 178.599 0.601 RESID 138 (L): CA 57.500 57.500 57.597 -0.097 RESID 138 (L): CB 39.300 39.300 42.068 -2.768 RESID 139 (K): N 121.100 121.100 118.594 2.506 RESID 139 (K): HA 3.850 3.850 4.277 -0.427 RESID 139 (K): C 180.900 180.900 178.858 2.042 RESID 139 (K): CA 59.600 59.600 58.694 0.906 RESID 139 (K): CB 31.800 31.800 32.237 -0.437 RESID 140 (K): N 119.800 119.800 119.612 0.188 RESID 140 (K): HA 3.940 3.940 4.163 -0.223 RESID 140 (K): C 177.600 177.600 178.192 -0.592 RESID 140 (K): CA 58.700 58.700 58.856 -0.156 RESID 140 (K): CB 31.900 31.900 32.410 -0.510 RESID 141 (L): N 116.600 116.600 118.865 -2.265 RESID 141 (L): HA 4.320 4.320 4.250 0.070 RESID 141 (L): C 176.400 176.400 177.868 -1.468 RESID 141 (L): CA 53.600 53.600 55.834 -2.234 RESID 141 (L): CB 42.000 42.000 41.597 0.403 RESID 142 (G): N 107.200 107.200 106.405 0.795 RESID 142 (G): C 173.900 173.900 174.847 -0.947 RESID 142 (G): CA 45.000 45.000 45.151 -0.151 RESID 143 (I): N 121.600 121.600 121.402 0.198 RESID 143 (I): HA 4.020 4.020 3.988 0.032 RESID 143 (I): C 173.900 173.900 175.508 -1.608 RESID 143 (I): CA 60.000 60.000 61.414 -1.414 RESID 143 (I): CB 38.700 38.700 38.523 0.177 RESID 144 (H): N 128.000 128.000 126.682 1.318 RESID 144 (H): HA 4.340 4.340 4.685 -0.345 RESID 144 (H): C 173.800 173.800 174.756 -0.956 RESID 144 (H): CA 54.300 54.300 55.522 -1.222 RESID 144 (H): CB 28.600 28.600 30.267 -1.667 RESID 145 (S): N 121.400 121.400 122.761 -1.361 RESID 145 (S): HA 4.470 4.470 4.593 -0.123 RESID 145 (S): CA 57.800 57.800 58.429 -0.629 RESID 145 (S): CB 62.200 62.200 64.432 -2.232 RESID 146 (A): N 130.100 130.100 129.833 0.267 RESID 146 (A): HA 4.180 4.180 4.409 -0.229 RESID 146 (A): C 178.100 178.100 178.289 -0.189 RESID 146 (A): CA 52.900 52.900 53.822 -0.922 RESID 146 (A): CB 17.700 17.700 19.114 -1.414 RESID 147 (L): N 117.800 117.800 117.430 0.370 RESID 147 (L): HA 4.060 4.060 4.270 -0.210 RESID 147 (L): C 177.700 177.700 178.574 -0.874 RESID 147 (L): CA 55.100 55.100 55.100 -0.000 RESID 147 (L): CB 40.400 40.400 41.537 -1.137 RESID 148 (L): N 120.100 120.100 121.502 -1.402 RESID 148 (L): HA 4.180 4.180 3.929 0.251 RESID 148 (L): C 176.500 176.500 177.782 -1.282 RESID 148 (L): CA 54.700 54.700 58.167 -3.467 RESID 148 (L): CB 42.000 42.000 42.176 -0.176 RESID 149 (D): N 121.900 121.900 116.653 5.247 RESID 149 (D): HA 4.600 4.600 4.745 -0.145 RESID 149 (D): C 174.800 174.800 175.997 -1.197 RESID 149 (D): CA 53.900 53.900 53.864 0.036 RESID 149 (D): CB 40.600 40.600 40.864 -0.264 N HA C CA CB H RESID 3 (F): -2.587 0.100 -1.770 -1.108 -0.055 ----- RESID 4 (T): 1.915 -0.216 -2.058 -0.968 -0.364 ----- RESID 36 (A): 0.467 -0.594 2.903 0.106 -2.687 ----- RESID 37 (G): 2.186 ----- 1.326 -0.362 ----- ----- RESID 38 (G): 2.091 ----- 1.842 -0.494 ----- ----- RESID 39 (G): 2.679 ----- -1.287 0.183 ----- ----- RESID 40 (G): -2.575 ----- -0.370 -1.237 ----- ----- RESID 41 (S): 1.280 -0.558 0.111 2.075 -1.136 ----- RESID 42 (A): 1.540 -0.316 -0.264 -0.765 -1.164 ----- RESID 43 (E): 0.140 -0.057 0.566 0.172 -0.189 ----- RESID 44 (Q): -1.509 -0.145 -0.035 -0.470 -0.348 ----- RESID 45 (L): 1.541 -0.116 -1.565 -1.308 -0.907 ----- RESID 46 (D): -1.160 -0.319 -1.178 -1.047 0.734 ----- RESID 47 (A): -4.438 -0.270 1.577 -0.407 -1.145 ----- RESID 48 (L): -1.577 -0.236 1.164 -0.388 -0.835 ----- RESID 49 (V): -2.917 0.013 -1.561 -2.058 -0.394 ----- RESID 50 (K): -3.973 -0.119 0.314 -0.469 0.952 ----- RESID 51 (K): 0.062 -0.214 -1.826 -0.450 -0.712 ----- RESID 52 (D): -3.308 0.134 -0.484 -0.866 2.189 ----- RESID 53 (K): 0.360 -0.400 -0.859 2.299 -0.194 ----- RESID 54 (V): -0.790 -0.296 -0.720 -0.487 -1.607 ----- RESID 55 (V): 3.635 -0.166 -0.306 0.644 0.826 ----- RESID 56 (V): -5.881 0.321 -0.965 -3.089 -1.202 ----- RESID 57 (F): -2.019 -0.095 0.630 -0.910 -1.123 ----- RESID 58 (L): 0.308 -0.347 -0.312 -1.086 -0.707 ----- RESID 59 (K): -3.334 -0.139 -0.719 -0.172 0.494 ----- RESID 60 (G): 4.576 ----- -2.121 -1.645 ----- ----- RESID 61 (T): -2.663 -0.231 -0.949 -1.222 -1.647 ----- RESID 62 (P): ----- -0.463 -0.372 -0.188 -1.096 ----- RESID 63 (E): -3.414 -0.312 0.160 1.416 0.303 ----- RESID 64 (Q): -2.455 -0.316 -2.206 0.200 -1.386 ----- RESID 65 (P): ----- -0.126 0.069 0.262 0.863 ----- RESID 66 (Q): -4.614 0.455 -1.203 -3.844 1.023 ----- RESID 67 (C): -1.552 0.074 1.637 0.186 5.872 ----- RESID 68 (G): ----- ----- 2.042 -0.817 ----- ----- RESID 69 (F): 7.888 -0.049 1.996 1.558 -3.118 ----- RESID 70 (S): 7.956 -0.189 ----- 1.913 -1.174 ----- RESID 71 (N): -0.825 -0.341 -0.796 0.296 1.440 ----- RESID 72 (A): -3.698 -0.049 0.030 0.108 -0.386 ----- RESID 73 (V): 1.583 -0.318 -1.119 0.588 -0.486 ----- RESID 74 (V): -2.734 -0.308 0.511 0.500 0.252 ----- RESID 75 (Q): -0.863 -0.085 -0.346 -1.250 -1.125 ----- RESID 76 (I): 0.185 -0.070 -0.754 -0.516 -0.692 ----- RESID 77 (L): -1.784 -0.255 -0.764 -0.285 -2.250 ----- RESID 78 (R): -0.784 -0.161 1.338 -0.082 -0.368 ----- RESID 79 (L): 1.388 -0.168 -0.472 -0.097 -0.338 ----- RESID 80 (H): -2.693 -0.494 -0.667 0.501 1.924 ----- RESID 81 (G): 3.853 ----- -0.300 -0.143 ----- ----- RESID 82 (V): -2.931 -0.391 -0.348 -0.247 -1.512 ----- RESID 83 (R): 2.017 -0.018 0.465 -0.140 0.159 ----- RESID 84 (D): -1.158 -0.002 -0.962 -0.484 -0.574 ----- RESID 85 (Y): -1.430 -0.079 -2.648 -1.176 0.479 ----- RESID 86 (A): 2.056 -0.268 -1.323 0.258 1.031 ----- RESID 87 (A): -5.272 0.664 -0.791 -2.044 2.530 ----- RESID 88 (Y): -3.612 0.200 -0.913 -0.980 1.185 ----- RESID 89 (N): -1.487 -0.101 1.235 -1.041 -0.873 ----- RESID 90 (V): -4.812 0.146 0.776 -1.722 -0.356 ----- RESID 91 (L): -1.175 -0.078 -0.851 -0.893 -0.979 ----- RESID 92 (D): -3.648 0.089 -0.653 -2.041 -0.754 ----- RESID 93 (D): -3.606 -0.092 -2.281 -1.104 -0.641 ----- RESID 94 (P): ----- -0.172 1.454 -0.916 -0.661 ----- RESID 95 (E): 0.115 -0.104 0.261 -0.644 0.005 ----- RESID 96 (L): 3.202 -0.100 -1.640 -0.236 -0.417 ----- RESID 97 (R): -1.509 -0.326 -1.974 -0.164 0.393 ----- RESID 98 (Q): -3.743 -0.213 -0.809 -1.948 -0.525 ----- RESID 99 (G): -0.909 ----- 0.580 -0.882 ----- ----- RESID 100 (I): -1.348 0.086 -0.398 -0.142 -0.327 ----- RESID 101 (K): 3.268 -0.156 -0.188 -1.225 -0.268 ----- RESID 102 (D): -0.799 -0.230 -1.088 -1.053 -1.492 ----- RESID 103 (Y): -0.938 -0.162 -0.456 -0.101 1.077 ----- RESID 104 (S): -3.369 -0.420 0.635 -0.697 -0.246 ----- RESID 105 (N): 0.022 -0.207 -0.711 -0.965 -0.663 ----- RESID 106 (W): 2.158 0.018 0.782 -1.548 -0.976 ----- RESID 107 (P): ----- -0.218 -0.667 -0.839 -0.548 ----- RESID 108 (T): -2.307 -0.276 -0.953 -1.407 -0.290 ----- RESID 109 (I): 2.085 -0.518 1.163 -1.774 1.352 ----- RESID 110 (P): ----- -0.100 -0.322 -0.285 4.413 ----- RESID 111 (Q): -4.452 -0.399 -0.299 0.870 0.003 ----- RESID 112 (V): 2.599 -0.473 -1.429 1.637 -1.790 ----- RESID 113 (Y): 5.810 -0.306 -0.775 0.022 -0.775 ----- RESID 114 (L): -5.424 0.090 0.893 -1.403 -0.327 ----- RESID 115 (N): 1.296 0.221 -0.175 -1.288 1.091 ----- RESID 116 (G): 2.736 ----- -1.033 -0.522 ----- ----- RESID 117 (E): -1.671 -0.183 -0.660 -0.481 -1.042 ----- RESID 118 (F): -0.160 -0.910 0.243 -0.427 -1.710 ----- RESID 119 (V): 4.274 -0.546 -0.832 0.230 -1.048 ----- RESID 120 (G): -6.091 ----- ----- -0.628 ----- ----- RESID 121 (G): 0.487 ----- -2.161 -0.599 ----- ----- RESID 122 (C): -0.777 -0.471 -1.411 -0.640 -0.300 ----- RESID 123 (D): -1.102 -0.380 1.816 1.103 -1.636 ----- RESID 124 (I): 1.856 -0.310 -0.567 1.006 -1.045 ----- RESID 125 (L): -0.403 -0.173 -0.103 -1.230 -0.991 ----- RESID 126 (L): 1.698 -0.149 0.647 0.579 -0.094 ----- RESID 127 (Q): 2.043 -0.258 -0.105 1.024 -1.001 ----- RESID 128 (M): -1.120 -0.151 0.559 -0.942 0.693 ----- RESID 129 (H): 2.617 -0.036 -0.665 -0.895 1.292 ----- RESID 130 (Q): -0.326 -0.375 0.050 0.548 -0.952 ----- RESID 131 (N): -3.567 -0.027 0.163 -1.594 -2.124 ----- RESID 132 (G): -2.564 ----- 0.847 0.176 ----- ----- RESID 133 (D): 0.964 -0.175 0.973 0.191 -0.620 ----- RESID 134 (L): -0.114 -0.317 -0.787 0.106 -1.623 ----- RESID 135 (V): -2.585 -0.208 0.451 -0.260 -0.305 ----- RESID 136 (E): -0.843 0.011 -0.258 -1.423 -0.396 ----- RESID 137 (E): -0.978 -0.312 0.141 -1.304 -0.698 ----- RESID 138 (L): -1.745 -0.104 0.601 -0.097 -2.768 ----- RESID 139 (K): 2.506 -0.427 2.042 0.906 -0.437 ----- RESID 140 (K): 0.188 -0.223 -0.592 -0.156 -0.510 ----- RESID 141 (L): -2.265 0.070 -1.468 -2.234 0.403 ----- RESID 142 (G): 0.795 ----- -0.947 -0.151 ----- ----- RESID 143 (I): 0.198 0.032 -1.608 -1.414 0.177 ----- RESID 144 (H): 1.318 -0.345 -0.956 -1.222 -1.667 ----- RESID 145 (S): -1.361 -0.123 ----- -0.629 -2.232 ----- RESID 146 (A): 0.267 -0.229 -0.189 -0.922 -1.414 ----- RESID 147 (L): 0.370 -0.210 -0.874 -0.000 -1.137 ----- RESID 148 (L): -1.402 0.251 -1.282 -3.467 -0.176 ----- RESID 149 (D): 5.247 -0.145 -1.197 0.036 -0.264 ----- DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 110 Average Difference: 0.448 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 117 Average Difference: 0.170 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 114 Average Difference: 0.297 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 117 Average Difference: 0.485 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 104 Average Difference: 0.351 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.548 -0.188 RESID 2 (S): C 173.800 173.800 173.049 0.751 RESID 2 (S): CA 58.000 58.000 57.886 0.114 RESID 2 (S): CB 63.100 63.100 65.180 -2.080 RESID 3 (F): N 122.000 122.000 121.665 0.335 RESID 3 (F): HA 4.610 4.610 4.785 -0.175 RESID 3 (F): C 175.300 175.300 175.471 -0.171 RESID 3 (F): CA 57.300 57.300 56.792 0.508 RESID 3 (F): CB 39.300 39.300 39.495 -0.195 RESID 4 (T): N 116.900 116.900 114.037 2.863 RESID 4 (T): HA 4.180 4.180 4.008 0.172 RESID 4 (T): C 173.800 173.800 173.915 -0.115 RESID 4 (T): CA 61.000 61.000 63.016 -2.016 RESID 4 (T): CB 69.300 69.300 68.918 0.382 RESID 36 (A): N 123.600 123.600 121.743 1.857 RESID 36 (A): HA 4.230 4.230 4.631 -0.401 RESID 36 (A): C 178.100 178.100 177.110 0.990 RESID 36 (A): CA 52.000 52.000 52.409 -0.409 RESID 36 (A): CB 18.700 18.700 20.726 -2.026 RESID 37 (G): N 108.200 108.200 105.400 2.800 RESID 37 (G): C 174.500 174.500 174.051 0.449 RESID 37 (G): CA 44.800 44.800 44.817 -0.017 RESID 38 (G): N 108.200 108.200 108.637 -0.437 RESID 38 (G): C 174.500 174.500 173.809 0.691 RESID 38 (G): CA 44.700 44.700 44.830 -0.130 RESID 39 (G): N 108.600 108.600 109.176 -0.576 RESID 39 (G): C 174.100 174.100 175.244 -1.144 RESID 39 (G): CA 44.800 44.800 44.668 0.132 RESID 40 (G): N 107.700 107.700 108.420 -0.720 RESID 40 (G): C 174.100 174.100 174.199 -0.099 RESID 40 (G): CA 44.700 44.700 44.475 0.225 RESID 41 (S): N 115.700 115.700 113.812 1.888 RESID 41 (S): HA 4.220 4.220 4.058 0.162 RESID 41 (S): C 174.800 174.800 174.977 -0.177 RESID 41 (S): CA 58.400 58.400 58.569 -0.169 RESID 41 (S): CB 63.100 63.100 63.260 -0.160 RESID 42 (A): N 124.700 124.700 124.994 -0.294 RESID 42 (A): HA 3.950 3.950 4.171 -0.221 RESID 42 (A): C 178.800 178.800 179.209 -0.409 RESID 42 (A): CA 54.700 54.700 55.266 -0.566 RESID 42 (A): CB 17.700 17.700 18.946 -1.246 RESID 43 (E): N 116.700 116.700 116.863 -0.163 RESID 43 (E): HA 3.950 3.950 4.028 -0.078 RESID 43 (E): C 178.800 178.800 178.235 0.565 RESID 43 (E): CA 58.500 58.500 58.606 -0.106 RESID 43 (E): CB 28.600 28.600 28.751 -0.151 RESID 44 (Q): N 119.400 119.400 119.367 0.033 RESID 44 (Q): HA 3.970 3.970 4.174 -0.204 RESID 44 (Q): C 178.200 178.200 177.939 0.261 RESID 44 (Q): CA 57.600 57.600 58.016 -0.416 RESID 44 (Q): CB 28.100 28.100 29.060 -0.960 RESID 45 (L): N 121.700 121.700 120.928 0.772 RESID 45 (L): HA 3.570 3.570 3.647 -0.077 RESID 45 (L): C 177.300 177.300 178.590 -1.290 RESID 45 (L): CA 56.500 56.500 57.673 -1.173 RESID 45 (L): CB 39.500 39.500 40.198 -0.698 RESID 46 (D): N 118.000 118.000 119.531 -1.531 RESID 46 (D): HA 4.030 4.030 4.236 -0.206 RESID 46 (D): C 176.800 176.800 177.719 -0.919 RESID 46 (D): CA 56.600 56.600 57.298 -0.698 RESID 46 (D): CB 41.600 41.600 40.619 0.981 RESID 47 (A): N 116.100 116.100 120.865 -4.765 RESID 47 (A): HA 3.890 3.890 4.093 -0.203 RESID 47 (A): C 180.300 180.300 178.827 1.473 RESID 47 (A): CA 54.000 54.000 54.242 -0.242 RESID 47 (A): CB 17.400 17.400 18.597 -1.197 RESID 48 (L): N 117.800 117.800 118.223 -0.423 RESID 48 (L): HA 3.840 3.840 4.005 -0.165 RESID 48 (L): C 180.100 180.100 179.045 1.055 RESID 48 (L): CA 57.400 57.400 57.248 0.152 RESID 48 (L): CB 41.900 41.900 42.674 -0.774 RESID 49 (V): N 112.100 112.100 114.016 -1.916 RESID 49 (V): HA 3.880 3.880 3.754 0.126 RESID 49 (V): C 176.000 176.000 177.490 -1.490 RESID 49 (V): CA 64.200 64.200 65.257 -1.057 RESID 49 (V): CB 31.000 31.000 31.237 -0.237 RESID 50 (K): N 115.400 115.400 118.478 -3.078 RESID 50 (K): HA 4.160 4.160 4.219 -0.059 RESID 50 (K): C 177.900 177.900 177.409 0.491 RESID 50 (K): CA 56.200 56.200 56.530 -0.330 RESID 50 (K): CB 32.400 32.400 31.679 0.721 RESID 51 (K): N 119.000 119.000 118.316 0.684 RESID 51 (K): HA 3.920 3.920 4.124 -0.204 RESID 51 (K): C 174.700 174.700 176.737 -2.037 RESID 51 (K): CA 58.000 58.000 58.008 -0.008 RESID 51 (K): CB 32.300 32.300 32.762 -0.462 RESID 52 (D): N 113.400 113.400 115.992 -2.592 RESID 52 (D): HA 4.990 4.990 4.794 0.196 RESID 52 (D): C 174.400 174.400 174.694 -0.294 RESID 52 (D): CA 51.800 51.800 52.773 -0.973 RESID 52 (D): CB 45.600 45.600 43.808 1.792 RESID 53 (K): N 119.500 119.500 118.158 1.342 RESID 53 (K): HA 4.010 4.010 4.482 -0.472 RESID 53 (K): C 176.100 176.100 176.407 -0.307 RESID 53 (K): CA 59.800 59.800 56.861 2.939 RESID 53 (K): CB 32.600 32.600 33.028 -0.428 RESID 54 (V): N 117.700 117.700 119.363 -1.663 RESID 54 (V): HA 4.620 4.620 4.742 -0.122 RESID 54 (V): C 173.700 173.700 174.121 -0.421 RESID 54 (V): CA 60.900 60.900 60.960 -0.060 RESID 54 (V): CB 32.300 32.300 31.970 0.330 RESID 55 (V): N 127.100 127.100 126.945 0.155 RESID 55 (V): HA 4.950 4.950 4.635 0.315 RESID 55 (V): C 174.400 174.400 175.258 -0.858 RESID 55 (V): CA 60.600 60.600 61.255 -0.655 RESID 55 (V): CB 35.200 35.200 31.536 3.664 RESID 56 (V): N 119.700 119.700 128.064 -8.364 RESID 56 (V): HA 5.440 5.440 4.901 0.539 RESID 56 (V): C 173.400 173.400 174.628 -1.228 RESID 56 (V): CA 58.000 58.000 61.108 -3.108 RESID 56 (V): CB 34.800 34.800 34.400 0.400 RESID 57 (F): N 122.400 122.400 124.475 -2.075 RESID 57 (F): HA 5.210 5.210 5.103 0.107 RESID 57 (F): C 174.800 174.800 174.106 0.694 RESID 57 (F): CA 56.400 56.400 57.408 -1.008 RESID 57 (F): CB 40.700 40.700 40.968 -0.268 RESID 58 (L): N 120.500 120.500 120.525 -0.025 RESID 58 (L): HA 4.700 4.700 4.984 -0.284 RESID 58 (L): C 175.500 175.500 175.150 0.350 RESID 58 (L): CA 53.000 53.000 53.821 -0.821 RESID 58 (L): CB 45.100 45.100 45.191 -0.091 RESID 59 (K): N 117.800 117.800 119.316 -1.516 RESID 59 (K): HA 4.350 4.350 4.495 -0.145 RESID 59 (K): C 175.200 175.200 175.795 -0.595 RESID 59 (K): CA 56.100 56.100 56.273 -0.173 RESID 59 (K): CB 31.300 31.300 30.564 0.736 RESID 60 (G): N 114.800 114.800 109.678 5.122 RESID 60 (G): C 170.300 170.300 172.422 -2.122 RESID 60 (G): CA 43.900 43.900 45.641 -1.740 RESID 61 (T): N 107.800 107.800 110.470 -2.670 RESID 61 (T): HA 4.740 4.740 5.076 -0.336 RESID 61 (T): C 173.100 173.100 173.512 -0.412 RESID 61 (T): CA 57.400 57.400 58.000 -0.600 RESID 61 (T): CB 68.800 68.800 70.747 -1.947 RESID 62 (P): HA 3.970 3.970 4.467 -0.497 RESID 62 (P): C 177.200 177.200 177.394 -0.194 RESID 62 (P): CA 64.900 64.900 64.922 -0.022 RESID 62 (P): CB 31.100 31.100 32.157 -1.057 RESID 63 (E): N 111.900 111.900 116.543 -4.643 RESID 63 (E): HA 3.940 3.940 4.325 -0.385 RESID 63 (E): C 176.500 176.500 177.016 -0.516 RESID 63 (E): CA 58.100 58.100 56.873 1.227 RESID 63 (E): CB 29.200 29.200 29.467 -0.267 RESID 64 (Q): N 117.700 117.700 119.773 -2.073 RESID 64 (Q): HA 4.480 4.480 4.848 -0.368 RESID 64 (Q): C 171.500 171.500 173.466 -1.966 RESID 64 (Q): CA 52.400 52.400 52.371 0.029 RESID 64 (Q): CB 29.100 29.100 29.453 -0.353 RESID 65 (P): HA 4.550 4.550 4.563 -0.013 RESID 65 (P): C 177.900 177.900 177.105 0.795 RESID 65 (P): CA 63.000 63.000 63.219 -0.219 RESID 65 (P): CB 31.700 31.700 32.409 -0.709 RESID 66 (Q): N 119.700 119.700 123.835 -4.135 RESID 66 (Q): HA 4.500 4.500 4.130 0.370 RESID 66 (Q): C 174.400 174.400 175.551 -1.151 RESID 66 (Q): CA 54.600 54.600 57.684 -3.084 RESID 66 (Q): CB 29.100 29.100 29.073 0.027 RESID 67 (C): N 116.700 116.700 115.315 1.385 RESID 67 (C): HA 4.700 4.700 4.746 -0.046 RESID 67 (C): C 176.500 176.500 176.077 0.423 RESID 67 (C): CA 58.700 58.700 56.981 1.719 RESID 67 (C): CB 32.800 32.800 30.050 2.750 RESID 68 (G): C 176.500 176.500 175.910 0.590 RESID 68 (G): CA 45.900 45.900 47.882 -1.982 RESID 69 (F): N 125.800 125.800 120.576 5.224 RESID 69 (F): HA 4.710 4.710 4.445 0.265 RESID 69 (F): C 178.300 178.300 177.710 0.590 RESID 69 (F): CA 59.900 59.900 59.680 0.220 RESID 69 (F): CB 37.900 37.900 38.675 -0.775 RESID 70 (S): N 124.200 124.200 114.695 9.505 RESID 70 (S): HA 3.980 3.980 4.144 -0.164 RESID 70 (S): CA 63.800 63.800 61.866 1.934 RESID 70 (S): CB 62.000 62.000 62.613 -0.613 RESID 71 (N): N 118.500 118.500 121.195 -2.695 RESID 71 (N): HA 4.150 4.150 4.566 -0.416 RESID 71 (N): C 175.800 175.800 176.705 -0.905 RESID 71 (N): CA 56.400 56.400 55.797 0.604 RESID 71 (N): CB 38.800 38.800 38.596 0.204 RESID 72 (A): N 119.900 119.900 122.657 -2.757 RESID 72 (A): HA 3.980 3.980 3.913 0.067 RESID 72 (A): C 179.700 179.700 179.570 0.130 RESID 72 (A): CA 54.800 54.800 55.199 -0.399 RESID 72 (A): CB 17.700 17.700 18.063 -0.363 RESID 73 (V): N 115.700 115.700 114.559 1.141 RESID 73 (V): HA 3.340 3.340 3.672 -0.332 RESID 73 (V): C 176.300 176.300 177.396 -1.096 RESID 73 (V): CA 66.200 66.200 65.835 0.365 RESID 73 (V): CB 31.100 31.100 31.603 -0.503 RESID 74 (V): N 118.100 118.100 120.936 -2.836 RESID 74 (V): HA 3.330 3.330 3.502 -0.172 RESID 74 (V): C 178.800 178.800 177.956 0.844 RESID 74 (V): CA 66.100 66.100 66.128 -0.028 RESID 74 (V): CB 31.100 31.100 31.220 -0.120 RESID 75 (Q): N 119.000 119.000 119.815 -0.815 RESID 75 (Q): HA 3.910 3.910 3.970 -0.060 RESID 75 (Q): C 178.500 178.500 178.675 -0.175 RESID 75 (Q): CA 57.900 57.900 59.029 -1.129 RESID 75 (Q): CB 27.100 27.100 28.218 -1.118 RESID 76 (I): N 120.600 120.600 120.333 0.267 RESID 76 (I): HA 3.320 3.320 3.419 -0.099 RESID 76 (I): C 177.600 177.600 178.379 -0.779 RESID 76 (I): CA 64.700 64.700 65.210 -0.510 RESID 76 (I): CB 36.900 36.900 37.567 -0.667 RESID 77 (L): N 117.800 117.800 119.596 -1.796 RESID 77 (L): HA 3.730 3.730 3.974 -0.244 RESID 77 (L): C 178.400 178.400 179.187 -0.787 RESID 77 (L): CA 58.100 58.100 58.374 -0.274 RESID 77 (L): CB 39.400 39.400 41.615 -2.215 RESID 78 (R): N 118.800 118.800 119.406 -0.606 RESID 78 (R): HA 4.080 4.080 4.267 -0.187 RESID 78 (R): C 180.800 180.800 179.451 1.349 RESID 78 (R): CA 58.900 58.900 59.014 -0.114 RESID 78 (R): CB 29.300 29.300 29.746 -0.446 RESID 79 (L): N 123.200 123.200 122.174 1.026 RESID 79 (L): HA 3.890 3.890 4.036 -0.146 RESID 79 (L): C 178.200 178.200 178.623 -0.423 RESID 79 (L): CA 57.500 57.500 57.642 -0.142 RESID 79 (L): CB 41.500 41.500 41.813 -0.313 RESID 80 (H): N 112.200 112.200 114.783 -2.583 RESID 80 (H): HA 4.100 4.100 4.589 -0.489 RESID 80 (H): C 176.000 176.000 176.608 -0.608 RESID 80 (H): CA 58.000 58.000 57.409 0.591 RESID 80 (H): CB 31.700 31.700 29.814 1.887 RESID 81 (G): N 111.700 111.700 107.796 3.904 RESID 81 (G): C 174.000 174.000 174.186 -0.186 RESID 81 (G): CA 45.600 45.600 45.598 0.002 RESID 82 (V): N 120.400 120.400 122.811 -2.411 RESID 82 (V): HA 3.810 3.810 4.258 -0.448 RESID 82 (V): C 174.800 174.800 175.620 -0.820 RESID 82 (V): CA 62.200 62.200 61.911 0.289 RESID 82 (V): CB 29.700 29.700 31.719 -2.019 RESID 83 (R): N 126.600 126.600 124.787 1.813 RESID 83 (R): HA 4.360 4.360 4.447 -0.087 RESID 83 (R): C 176.000 176.000 175.469 0.531 RESID 83 (R): CA 55.600 55.600 55.785 -0.185 RESID 83 (R): CB 31.100 31.100 30.719 0.381 RESID 84 (D): N 118.400 118.400 118.503 -0.103 RESID 84 (D): HA 4.550 4.550 4.554 -0.004 RESID 84 (D): C 174.200 174.200 175.497 -1.297 RESID 84 (D): CA 53.000 53.000 53.724 -0.723 RESID 84 (D): CB 40.000 40.000 40.489 -0.489 RESID 85 (Y): N 116.200 116.200 117.885 -1.685 RESID 85 (Y): HA 4.750 4.750 5.046 -0.296 RESID 85 (Y): C 173.100 173.100 175.527 -2.427 RESID 85 (Y): CA 55.000 55.000 56.390 -1.390 RESID 85 (Y): CB 39.200 39.200 39.101 0.099 RESID 86 (A): N 125.000 125.000 123.381 1.619 RESID 86 (A): HA 4.220 4.220 4.667 -0.447 RESID 86 (A): C 174.300 174.300 175.812 -1.512 RESID 86 (A): CA 50.800 50.800 50.688 0.112 RESID 86 (A): CB 20.400 20.400 20.344 0.056 RESID 87 (A): N 124.400 124.400 129.019 -4.619 RESID 87 (A): HA 5.170 5.170 4.656 0.514 RESID 87 (A): C 175.400 175.400 176.120 -0.720 RESID 87 (A): CA 48.900 48.900 51.008 -2.108 RESID 87 (A): CB 21.400 21.400 19.000 2.400 RESID 88 (Y): N 121.100 121.100 123.732 -2.632 RESID 88 (Y): HA 4.490 4.490 4.221 0.269 RESID 88 (Y): C 174.100 174.100 175.007 -0.907 RESID 88 (Y): CA 56.900 56.900 58.156 -1.256 RESID 88 (Y): CB 40.200 40.200 39.006 1.194 RESID 89 (N): N 122.300 122.300 123.811 -1.511 RESID 89 (N): HA 5.190 5.190 5.230 -0.040 RESID 89 (N): C 178.000 178.000 176.122 1.878 RESID 89 (N): CA 50.800 50.800 52.712 -1.912 RESID 89 (N): CB 38.000 38.000 38.795 -0.795 RESID 90 (V): N 117.900 117.900 120.251 -2.351 RESID 90 (V): HA 4.180 4.180 4.182 -0.002 RESID 90 (V): C 176.700 176.700 175.874 0.826 RESID 90 (V): CA 62.200 62.200 63.266 -1.066 RESID 90 (V): CB 30.500 30.500 31.761 -1.260 RESID 91 (L): N 118.900 118.900 120.649 -1.749 RESID 91 (L): HA 4.060 4.060 4.045 0.015 RESID 91 (L): C 177.500 177.500 178.286 -0.786 RESID 91 (L): CA 56.000 56.000 57.114 -1.114 RESID 91 (L): CB 40.400 40.400 41.680 -1.280 RESID 92 (D): N 115.500 115.500 117.950 -2.450 RESID 92 (D): HA 4.670 4.670 4.592 0.078 RESID 92 (D): C 175.500 175.500 176.683 -1.183 RESID 92 (D): CA 54.100 54.100 55.982 -1.882 RESID 92 (D): CB 41.000 41.000 41.622 -0.622 RESID 93 (D): N 115.000 115.000 119.750 -4.750 RESID 93 (D): HA 5.030 5.030 5.127 -0.097 RESID 93 (D): C 172.800 172.800 175.349 -2.549 RESID 93 (D): CA 50.500 50.500 51.931 -1.431 RESID 93 (D): CB 41.900 41.900 41.695 0.205 RESID 94 (P): HA 4.270 4.270 4.392 -0.122 RESID 94 (P): C 179.300 179.300 178.116 1.184 RESID 94 (P): CA 64.100 64.100 64.745 -0.645 RESID 94 (P): CB 31.800 31.800 32.426 -0.626 RESID 95 (E): N 118.600 118.600 119.299 -0.699 RESID 95 (E): HA 4.040 4.040 4.105 -0.065 RESID 95 (E): C 179.500 179.500 178.970 0.530 RESID 95 (E): CA 58.600 58.600 59.328 -0.728 RESID 95 (E): CB 28.600 28.600 28.369 0.231 RESID 96 (L): N 123.800 123.800 120.408 3.392 RESID 96 (L): HA 3.890 3.890 4.074 -0.184 RESID 96 (L): C 177.200 177.200 178.998 -1.798 RESID 96 (L): CA 57.100 57.100 57.401 -0.301 RESID 96 (L): CB 41.300 41.300 41.784 -0.484 RESID 97 (R): N 117.900 117.900 119.414 -1.514 RESID 97 (R): HA 3.540 3.540 3.939 -0.399 RESID 97 (R): C 176.400 176.400 178.364 -1.964 RESID 97 (R): CA 59.900 59.900 59.957 -0.057 RESID 97 (R): CB 30.400 30.400 30.003 0.397 RESID 98 (Q): N 114.400 114.400 118.404 -4.004 RESID 98 (Q): HA 3.820 3.820 4.085 -0.265 RESID 98 (Q): C 177.500 177.500 178.325 -0.825 RESID 98 (Q): CA 56.900 56.900 58.946 -2.046 RESID 98 (Q): CB 28.000 28.000 28.550 -0.550 RESID 99 (G): N 107.700 107.700 108.366 -0.666 RESID 99 (G): C 176.700 176.700 176.100 0.600 RESID 99 (G): CA 46.500 46.500 47.335 -0.835 RESID 100 (I): N 120.900 120.900 122.029 -1.129 RESID 100 (I): HA 3.980 3.980 3.921 0.059 RESID 100 (I): C 176.800 176.800 177.485 -0.685 RESID 100 (I): CA 60.500 60.500 61.221 -0.721 RESID 100 (I): CB 37.500 37.500 37.925 -0.425 RESID 101 (K): N 124.600 124.600 121.255 3.345 RESID 101 (K): HA 4.080 4.080 4.336 -0.256 RESID 101 (K): C 178.900 178.900 178.784 0.116 RESID 101 (K): CA 58.700 58.700 59.892 -1.192 RESID 101 (K): CB 31.800 31.800 32.279 -0.479 RESID 102 (D): N 118.700 118.700 118.688 0.012 RESID 102 (D): HA 4.250 4.250 4.487 -0.237 RESID 102 (D): C 177.700 177.700 178.990 -1.290 RESID 102 (D): CA 56.200 56.200 57.268 -1.068 RESID 102 (D): CB 39.700 39.700 41.193 -1.493 RESID 103 (Y): N 120.300 120.300 120.205 0.095 RESID 103 (Y): HA 4.060 4.060 4.117 -0.057 RESID 103 (Y): C 176.600 176.600 177.367 -0.767 RESID 103 (Y): CA 60.500 60.500 61.100 -0.600 RESID 103 (Y): CB 39.900 39.900 38.958 0.942 RESID 104 (S): N 110.900 110.900 112.870 -1.970 RESID 104 (S): HA 3.900 3.900 4.136 -0.236 RESID 104 (S): C 174.600 174.600 175.023 -0.423 RESID 104 (S): CA 57.700 57.700 58.841 -1.141 RESID 104 (S): CB 63.900 63.900 64.017 -0.117 RESID 105 (N): N 117.900 117.900 117.746 0.154 RESID 105 (N): HA 4.200 4.200 4.583 -0.383 RESID 105 (N): C 173.200 173.200 174.694 -1.494 RESID 105 (N): CA 53.800 53.800 54.942 -1.142 RESID 105 (N): CB 37.200 37.200 38.313 -1.113 RESID 106 (W): N 120.600 120.600 118.779 1.821 RESID 106 (W): HA 5.080 5.080 5.067 0.013 RESID 106 (W): C 175.400 175.400 175.150 0.250 RESID 106 (W): CA 53.500 53.500 54.900 -1.400 RESID 106 (W): CB 31.000 31.000 31.042 -0.042 RESID 107 (P): HA 4.170 4.170 4.408 -0.238 RESID 107 (P): C 175.900 175.900 176.377 -0.477 RESID 107 (P): CA 63.700 63.700 64.404 -0.704 RESID 107 (P): CB 31.600 31.600 32.233 -0.633 RESID 108 (T): N 110.500 110.500 113.154 -2.654 RESID 108 (T): HA 4.300 4.300 4.533 -0.233 RESID 108 (T): C 171.400 171.400 173.445 -2.045 RESID 108 (T): CA 60.400 60.400 61.761 -1.361 RESID 108 (T): CB 70.400 70.400 69.043 1.357 RESID 109 (I): N 123.100 123.100 124.047 -0.947 RESID 109 (I): HA 4.260 4.260 4.523 -0.263 RESID 109 (I): C 175.000 175.000 173.829 1.171 RESID 109 (I): CA 55.900 55.900 57.230 -1.330 RESID 109 (I): CB 40.100 40.100 40.546 -0.446 RESID 110 (P): HA 5.340 5.340 4.797 0.543 RESID 110 (P): C 175.600 175.600 175.671 -0.071 RESID 110 (P): CA 61.500 61.500 62.582 -1.082 RESID 110 (P): CB 37.500 37.500 32.959 4.541 RESID 111 (Q): N 114.700 114.700 118.473 -3.773 RESID 111 (Q): HA 4.930 4.930 5.113 -0.183 RESID 111 (Q): C 174.100 174.100 174.632 -0.532 RESID 111 (Q): CA 55.400 55.400 54.141 1.259 RESID 111 (Q): CB 33.900 33.900 33.027 0.873 RESID 112 (V): N 121.000 121.000 118.727 2.273 RESID 112 (V): HA 4.780 4.780 5.164 -0.384 RESID 112 (V): C 172.300 172.300 173.692 -1.392 RESID 112 (V): CA 61.200 61.200 59.760 1.440 RESID 112 (V): CB 33.500 33.500 36.041 -2.541 RESID 113 (Y): N 128.400 128.400 122.979 5.421 RESID 113 (Y): HA 4.970 4.970 5.153 -0.183 RESID 113 (Y): C 173.800 173.800 174.391 -0.591 RESID 113 (Y): CA 56.700 56.700 56.639 0.061 RESID 113 (Y): CB 41.000 41.000 41.667 -0.667 RESID 114 (L): N 117.900 117.900 123.747 -5.847 RESID 114 (L): HA 5.330 5.330 5.185 0.145 RESID 114 (L): C 178.300 178.300 177.595 0.705 RESID 114 (L): CA 52.100 52.100 53.805 -1.705 RESID 114 (L): CB 43.300 43.300 43.046 0.254 RESID 115 (N): N 125.000 125.000 123.831 1.169 RESID 115 (N): HA 4.500 4.500 4.445 0.055 RESID 115 (N): C 175.500 175.500 175.712 -0.212 RESID 115 (N): CA 52.700 52.700 54.219 -1.519 RESID 115 (N): CB 38.700 38.700 38.025 0.675 RESID 116 (G): N 105.000 105.000 102.594 2.406 RESID 116 (G): C 172.900 172.900 173.261 -0.361 RESID 116 (G): CA 45.100 45.100 45.539 -0.439 RESID 117 (E): N 118.900 118.900 119.929 -1.029 RESID 117 (E): HA 4.750 4.750 5.101 -0.351 RESID 117 (E): C 174.700 174.700 175.084 -0.384 RESID 117 (E): CA 54.000 54.000 54.278 -0.278 RESID 117 (E): CB 31.600 31.600 33.020 -1.420 RESID 118 (F): N 124.400 124.400 124.299 0.101 RESID 118 (F): HA 3.190 3.190 4.412 -1.222 RESID 118 (F): C 175.500 175.500 175.314 0.186 RESID 118 (F): CA 57.500 57.500 57.115 0.385 RESID 118 (F): CB 38.100 38.100 39.837 -1.737 RESID 119 (V): N 126.900 126.900 122.022 4.878 RESID 119 (V): HA 3.710 3.710 4.325 -0.615 RESID 119 (V): C 174.200 174.200 175.259 -1.059 RESID 119 (V): CA 61.900 61.900 61.811 0.089 RESID 119 (V): CB 32.400 32.400 33.484 -1.084 RESID 120 (G): N 101.400 101.400 108.045 -6.645 RESID 120 (G): CA 44.100 44.100 44.493 -0.393 RESID 121 (G): N 106.300 106.300 106.333 -0.033 RESID 121 (G): C 173.100 173.100 175.250 -2.150 RESID 121 (G): CA 43.200 43.200 44.002 -0.802 RESID 122 (C): N 119.400 119.400 119.712 -0.312 RESID 122 (C): HA 3.660 3.660 4.061 -0.401 RESID 122 (C): C 174.800 174.800 176.339 -1.539 RESID 122 (C): CA 61.800 61.800 62.046 -0.246 RESID 122 (C): CB 26.600 26.600 26.722 -0.122 RESID 123 (D): N 117.700 117.700 118.660 -0.960 RESID 123 (D): HA 4.240 4.240 4.544 -0.304 RESID 123 (D): C 179.100 179.100 177.238 1.862 RESID 123 (D): CA 57.700 57.700 56.876 0.824 RESID 123 (D): CB 39.200 39.200 40.874 -1.674 RESID 124 (I): N 120.700 120.700 118.377 2.323 RESID 124 (I): HA 3.720 3.720 3.991 -0.271 RESID 124 (I): C 177.200 177.200 177.704 -0.504 RESID 124 (I): CA 63.100 63.100 61.783 1.317 RESID 124 (I): CB 37.000 37.000 37.813 -0.813 RESID 125 (L): N 122.000 122.000 122.300 -0.300 RESID 125 (L): HA 3.830 3.830 3.982 -0.152 RESID 125 (L): C 178.800 178.800 178.852 -0.052 RESID 125 (L): CA 57.400 57.400 58.563 -1.163 RESID 125 (L): CB 40.800 40.800 41.740 -0.940 RESID 126 (L): N 118.200 118.200 116.594 1.606 RESID 126 (L): HA 3.960 3.960 4.050 -0.090 RESID 126 (L): C 179.100 179.100 178.665 0.435 RESID 126 (L): CA 57.800 57.800 57.118 0.682 RESID 126 (L): CB 40.800 40.800 40.814 -0.014 RESID 127 (Q): N 119.900 119.900 118.120 1.780 RESID 127 (Q): HA 3.970 3.970 4.162 -0.192 RESID 127 (Q): C 178.200 178.200 178.369 -0.169 RESID 127 (Q): CA 59.000 59.000 58.079 0.921 RESID 127 (Q): CB 27.900 27.900 28.704 -0.804 RESID 128 (M): N 117.500 117.500 118.290 -0.790 RESID 128 (M): HA 4.360 4.360 4.493 -0.133 RESID 128 (M): C 179.600 179.600 179.107 0.493 RESID 128 (M): CA 57.800 57.800 58.636 -0.837 RESID 128 (M): CB 33.500 33.500 32.726 0.774 RESID 129 (H): N 122.300 122.300 119.879 2.421 RESID 129 (H): HA 4.350 4.350 4.372 -0.022 RESID 129 (H): C 177.000 177.000 177.672 -0.672 RESID 129 (H): CA 59.200 59.200 60.026 -0.826 RESID 129 (H): CB 31.100 31.100 29.782 1.318 RESID 130 (Q): N 116.700 116.700 117.107 -0.407 RESID 130 (Q): HA 3.760 3.760 4.121 -0.361 RESID 130 (Q): C 177.600 177.600 177.591 0.009 RESID 130 (Q): CA 57.800 57.800 57.253 0.547 RESID 130 (Q): CB 28.300 28.300 29.246 -0.946 RESID 131 (N): N 114.200 114.200 117.817 -3.617 RESID 131 (N): HA 4.620 4.620 4.634 -0.014 RESID 131 (N): C 176.600 176.600 176.341 0.259 RESID 131 (N): CA 52.300 52.300 53.838 -1.538 RESID 131 (N): CB 38.000 38.000 39.986 -1.986 RESID 132 (G): N 106.600 106.600 109.211 -2.611 RESID 132 (G): C 175.300 175.300 174.706 0.594 RESID 132 (G): CA 45.200 45.200 45.056 0.144 RESID 133 (D): N 122.900 122.900 121.861 1.039 RESID 133 (D): HA 4.370 4.370 4.493 -0.123 RESID 133 (D): C 178.700 178.700 177.730 0.970 RESID 133 (D): CA 56.700 56.700 56.549 0.151 RESID 133 (D): CB 40.000 40.000 40.554 -0.554 RESID 134 (L): N 118.900 118.900 118.947 -0.047 RESID 134 (L): HA 3.780 3.780 4.059 -0.279 RESID 134 (L): C 177.300 177.300 177.997 -0.697 RESID 134 (L): CA 57.300 57.300 57.284 0.016 RESID 134 (L): CB 40.000 40.000 41.595 -1.595 RESID 135 (V): N 116.600 116.600 118.652 -2.052 RESID 135 (V): HA 3.400 3.400 3.638 -0.238 RESID 135 (V): C 178.300 178.300 178.275 0.025 RESID 135 (V): CA 66.800 66.800 65.806 0.994 RESID 135 (V): CB 31.200 31.200 30.680 0.520 RESID 136 (E): N 118.600 118.600 119.883 -1.283 RESID 136 (E): HA 4.020 4.020 4.058 -0.038 RESID 136 (E): C 178.800 178.800 179.167 -0.367 RESID 136 (E): CA 58.000 58.000 59.131 -1.131 RESID 136 (E): CB 28.500 28.500 28.745 -0.245 RESID 137 (E): N 119.500 119.500 120.330 -0.830 RESID 137 (E): HA 3.890 3.890 4.137 -0.247 RESID 137 (E): C 179.500 179.500 179.241 0.259 RESID 137 (E): CA 58.000 58.000 58.782 -0.782 RESID 137 (E): CB 28.600 28.600 29.366 -0.766 RESID 138 (L): N 117.400 117.400 119.847 -2.447 RESID 138 (L): HA 3.890 3.890 3.896 -0.006 RESID 138 (L): C 179.200 179.200 178.815 0.385 RESID 138 (L): CA 57.500 57.500 57.939 -0.439 RESID 138 (L): CB 39.300 39.300 41.781 -2.481 RESID 139 (K): N 121.100 121.100 119.450 1.650 RESID 139 (K): HA 3.850 3.850 4.049 -0.199 RESID 139 (K): C 180.900 180.900 179.787 1.113 RESID 139 (K): CA 59.600 59.600 59.487 0.113 RESID 139 (K): CB 31.800 31.800 32.147 -0.347 RESID 140 (K): N 119.800 119.800 119.774 0.026 RESID 140 (K): HA 3.940 3.940 4.095 -0.155 RESID 140 (K): C 177.600 177.600 177.722 -0.122 RESID 140 (K): CA 58.700 58.700 58.773 -0.073 RESID 140 (K): CB 31.900 31.900 32.313 -0.413 RESID 141 (L): N 116.600 116.600 116.953 -0.353 RESID 141 (L): HA 4.320 4.320 4.428 -0.108 RESID 141 (L): C 176.400 176.400 178.029 -1.629 RESID 141 (L): CA 53.600 53.600 54.415 -0.815 RESID 141 (L): CB 42.000 42.000 41.587 0.413 RESID 142 (G): N 107.200 107.200 107.910 -0.710 RESID 142 (G): C 173.900 173.900 174.711 -0.811 RESID 142 (G): CA 45.000 45.000 45.440 -0.440 RESID 143 (I): N 121.600 121.600 121.337 0.263 RESID 143 (I): HA 4.020 4.020 4.029 -0.009 RESID 143 (I): C 173.900 173.900 175.673 -1.773 RESID 143 (I): CA 60.000 60.000 61.430 -1.430 RESID 143 (I): CB 38.700 38.700 38.627 0.073 RESID 144 (H): N 128.000 128.000 126.896 1.104 RESID 144 (H): HA 4.340 4.340 4.639 -0.299 RESID 144 (H): C 173.800 173.800 174.766 -0.966 RESID 144 (H): CA 54.300 54.300 55.914 -1.614 RESID 144 (H): CB 28.600 28.600 30.132 -1.532 RESID 145 (S): N 121.400 121.400 122.659 -1.259 RESID 145 (S): HA 4.470 4.470 4.550 -0.080 RESID 145 (S): CA 57.800 57.800 58.358 -0.557 RESID 145 (S): CB 62.200 62.200 64.360 -2.160 RESID 146 (A): N 130.100 130.100 130.045 0.055 RESID 146 (A): HA 4.180 4.180 4.310 -0.130 RESID 146 (A): C 178.100 178.100 178.003 0.097 RESID 146 (A): CA 52.900 52.900 53.604 -0.704 RESID 146 (A): CB 17.700 17.700 18.984 -1.284 RESID 147 (L): N 117.800 117.800 117.078 0.722 RESID 147 (L): HA 4.060 4.060 4.368 -0.308 RESID 147 (L): C 177.700 177.700 178.195 -0.495 RESID 147 (L): CA 55.100 55.100 55.014 0.086 RESID 147 (L): CB 40.400 40.400 41.961 -1.561 RESID 148 (L): N 120.100 120.100 121.019 -0.919 RESID 148 (L): HA 4.180 4.180 3.992 0.188 RESID 148 (L): C 176.500 176.500 178.062 -1.562 RESID 148 (L): CA 54.700 54.700 57.516 -2.816 RESID 148 (L): CB 42.000 42.000 41.954 0.046 RESID 149 (D): N 121.900 121.900 117.521 4.379 RESID 149 (D): HA 4.600 4.600 4.637 -0.037 RESID 149 (D): C 174.800 174.800 176.221 -1.421 RESID 149 (D): CA 53.900 53.900 53.997 -0.097 RESID 149 (D): CB 40.600 40.600 40.886 -0.286 N HA C CA CB H RESID 3 (F): 0.335 -0.175 -0.171 0.508 -0.195 ----- RESID 4 (T): 2.863 0.172 -0.115 -2.016 0.382 ----- RESID 36 (A): 1.857 -0.401 0.990 -0.409 -2.026 ----- RESID 37 (G): 2.800 ----- 0.449 -0.017 ----- ----- RESID 38 (G): -0.437 ----- 0.691 -0.130 ----- ----- RESID 39 (G): -0.576 ----- -1.144 0.132 ----- ----- RESID 40 (G): -0.720 ----- -0.099 0.225 ----- ----- RESID 41 (S): 1.888 0.162 -0.177 -0.169 -0.160 ----- RESID 42 (A): -0.294 -0.221 -0.409 -0.566 -1.246 ----- RESID 43 (E): -0.163 -0.078 0.565 -0.106 -0.151 ----- RESID 44 (Q): 0.033 -0.204 0.261 -0.416 -0.960 ----- RESID 45 (L): 0.772 -0.077 -1.290 -1.173 -0.698 ----- RESID 46 (D): -1.531 -0.206 -0.919 -0.698 0.981 ----- RESID 47 (A): -4.765 -0.203 1.473 -0.242 -1.197 ----- RESID 48 (L): -0.423 -0.165 1.055 0.152 -0.774 ----- RESID 49 (V): -1.916 0.126 -1.490 -1.057 -0.237 ----- RESID 50 (K): -3.078 -0.059 0.491 -0.330 0.721 ----- RESID 51 (K): 0.684 -0.204 -2.037 -0.008 -0.462 ----- RESID 52 (D): -2.592 0.196 -0.294 -0.973 1.792 ----- RESID 53 (K): 1.342 -0.472 -0.307 2.939 -0.428 ----- RESID 54 (V): -1.663 -0.122 -0.421 -0.060 0.330 ----- RESID 55 (V): 0.155 0.315 -0.858 -0.655 3.664 ----- RESID 56 (V): -8.364 0.539 -1.228 -3.108 0.400 ----- RESID 57 (F): -2.075 0.107 0.694 -1.008 -0.268 ----- RESID 58 (L): -0.025 -0.284 0.350 -0.821 -0.091 ----- RESID 59 (K): -1.516 -0.145 -0.595 -0.173 0.736 ----- RESID 60 (G): 5.122 ----- -2.122 -1.740 ----- ----- RESID 61 (T): -2.670 -0.336 -0.412 -0.600 -1.947 ----- RESID 62 (P): ----- -0.497 -0.194 -0.022 -1.057 ----- RESID 63 (E): -4.643 -0.385 -0.516 1.227 -0.267 ----- RESID 64 (Q): -2.073 -0.368 -1.966 0.029 -0.353 ----- RESID 65 (P): ----- -0.013 0.795 -0.219 -0.709 ----- RESID 66 (Q): -4.135 0.370 -1.151 -3.084 0.027 ----- RESID 67 (C): 1.385 -0.046 0.423 1.719 2.750 ----- RESID 68 (G): ----- ----- 0.590 -1.982 ----- ----- RESID 69 (F): 5.224 0.265 0.590 0.220 -0.775 ----- RESID 70 (S): 9.505 -0.164 ----- 1.934 -0.613 ----- RESID 71 (N): -2.695 -0.416 -0.905 0.604 0.204 ----- RESID 72 (A): -2.757 0.067 0.130 -0.399 -0.363 ----- RESID 73 (V): 1.141 -0.332 -1.096 0.365 -0.503 ----- RESID 74 (V): -2.836 -0.172 0.844 -0.028 -0.120 ----- RESID 75 (Q): -0.815 -0.060 -0.175 -1.129 -1.118 ----- RESID 76 (I): 0.267 -0.099 -0.779 -0.510 -0.667 ----- RESID 77 (L): -1.796 -0.244 -0.787 -0.274 -2.215 ----- RESID 78 (R): -0.606 -0.187 1.349 -0.114 -0.446 ----- RESID 79 (L): 1.026 -0.146 -0.423 -0.142 -0.313 ----- RESID 80 (H): -2.583 -0.489 -0.608 0.591 1.887 ----- RESID 81 (G): 3.904 ----- -0.186 0.002 ----- ----- RESID 82 (V): -2.411 -0.448 -0.820 0.289 -2.019 ----- RESID 83 (R): 1.813 -0.087 0.531 -0.185 0.381 ----- RESID 84 (D): -0.103 -0.004 -1.297 -0.723 -0.489 ----- RESID 85 (Y): -1.685 -0.296 -2.427 -1.390 0.099 ----- RESID 86 (A): 1.619 -0.447 -1.512 0.112 0.056 ----- RESID 87 (A): -4.619 0.514 -0.720 -2.108 2.400 ----- RESID 88 (Y): -2.632 0.269 -0.907 -1.256 1.194 ----- RESID 89 (N): -1.511 -0.040 1.878 -1.912 -0.795 ----- RESID 90 (V): -2.351 -0.002 0.826 -1.066 -1.260 ----- RESID 91 (L): -1.749 0.015 -0.786 -1.114 -1.280 ----- RESID 92 (D): -2.450 0.078 -1.183 -1.882 -0.622 ----- RESID 93 (D): -4.750 -0.097 -2.549 -1.431 0.205 ----- RESID 94 (P): ----- -0.122 1.184 -0.645 -0.626 ----- RESID 95 (E): -0.699 -0.065 0.530 -0.728 0.231 ----- RESID 96 (L): 3.392 -0.184 -1.798 -0.301 -0.484 ----- RESID 97 (R): -1.514 -0.399 -1.964 -0.057 0.397 ----- RESID 98 (Q): -4.004 -0.265 -0.825 -2.046 -0.550 ----- RESID 99 (G): -0.666 ----- 0.600 -0.835 ----- ----- RESID 100 (I): -1.129 0.059 -0.685 -0.721 -0.425 ----- RESID 101 (K): 3.345 -0.256 0.116 -1.192 -0.479 ----- RESID 102 (D): 0.012 -0.237 -1.290 -1.068 -1.493 ----- RESID 103 (Y): 0.095 -0.057 -0.767 -0.600 0.942 ----- RESID 104 (S): -1.970 -0.236 -0.423 -1.141 -0.117 ----- RESID 105 (N): 0.154 -0.383 -1.494 -1.142 -1.113 ----- RESID 106 (W): 1.821 0.013 0.250 -1.400 -0.042 ----- RESID 107 (P): ----- -0.238 -0.477 -0.704 -0.633 ----- RESID 108 (T): -2.654 -0.233 -2.045 -1.361 1.357 ----- RESID 109 (I): -0.947 -0.263 1.171 -1.330 -0.446 ----- RESID 110 (P): ----- 0.543 -0.071 -1.082 4.541 ----- RESID 111 (Q): -3.773 -0.183 -0.532 1.259 0.873 ----- RESID 112 (V): 2.273 -0.384 -1.392 1.440 -2.541 ----- RESID 113 (Y): 5.421 -0.183 -0.591 0.061 -0.667 ----- RESID 114 (L): -5.847 0.145 0.705 -1.705 0.254 ----- RESID 115 (N): 1.169 0.055 -0.212 -1.519 0.675 ----- RESID 116 (G): 2.406 ----- -0.361 -0.439 ----- ----- RESID 117 (E): -1.029 -0.351 -0.384 -0.278 -1.420 ----- RESID 118 (F): 0.101 -1.222 0.186 0.385 -1.737 ----- RESID 119 (V): 4.878 -0.615 -1.059 0.089 -1.084 ----- RESID 120 (G): -6.645 ----- ----- -0.393 ----- ----- RESID 121 (G): -0.033 ----- -2.150 -0.802 ----- ----- RESID 122 (C): -0.312 -0.401 -1.539 -0.246 -0.122 ----- RESID 123 (D): -0.960 -0.304 1.862 0.824 -1.674 ----- RESID 124 (I): 2.323 -0.271 -0.504 1.317 -0.813 ----- RESID 125 (L): -0.300 -0.152 -0.052 -1.163 -0.940 ----- RESID 126 (L): 1.606 -0.090 0.435 0.682 -0.014 ----- RESID 127 (Q): 1.780 -0.192 -0.169 0.921 -0.804 ----- RESID 128 (M): -0.790 -0.133 0.493 -0.837 0.774 ----- RESID 129 (H): 2.421 -0.022 -0.672 -0.826 1.318 ----- RESID 130 (Q): -0.407 -0.361 0.009 0.547 -0.946 ----- RESID 131 (N): -3.617 -0.014 0.259 -1.538 -1.986 ----- RESID 132 (G): -2.611 ----- 0.594 0.144 ----- ----- RESID 133 (D): 1.039 -0.123 0.970 0.151 -0.554 ----- RESID 134 (L): -0.047 -0.279 -0.697 0.016 -1.595 ----- RESID 135 (V): -2.052 -0.238 0.025 0.994 0.520 ----- RESID 136 (E): -1.283 -0.038 -0.367 -1.131 -0.245 ----- RESID 137 (E): -0.830 -0.247 0.259 -0.782 -0.766 ----- RESID 138 (L): -2.447 -0.006 0.385 -0.439 -2.481 ----- RESID 139 (K): 1.650 -0.199 1.113 0.113 -0.347 ----- RESID 140 (K): 0.026 -0.155 -0.122 -0.073 -0.413 ----- RESID 141 (L): -0.353 -0.108 -1.629 -0.815 0.413 ----- RESID 142 (G): -0.710 ----- -0.811 -0.440 ----- ----- RESID 143 (I): 0.263 -0.009 -1.773 -1.430 0.073 ----- RESID 144 (H): 1.104 -0.299 -0.966 -1.614 -1.532 ----- RESID 145 (S): -1.259 -0.080 ----- -0.557 -2.160 ----- RESID 146 (A): 0.055 -0.130 0.097 -0.704 -1.284 ----- RESID 147 (L): 0.722 -0.308 -0.495 0.086 -1.561 ----- RESID 148 (L): -0.919 0.188 -1.562 -2.816 0.046 ----- RESID 149 (D): 4.379 -0.037 -1.421 -0.097 -0.286 ----- DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 110 Average Difference: 0.415 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 117 Average Difference: 0.135 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 114 Average Difference: 0.346 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 117 Average Difference: 0.464 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 104 Average Difference: 0.314 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.402 -0.042 RESID 2 (S): C 173.800 173.800 173.381 0.419 RESID 2 (S): CA 58.000 58.000 57.952 0.048 RESID 2 (S): CB 63.100 63.100 64.396 -1.296 RESID 3 (F): N 122.000 122.000 119.857 2.143 RESID 3 (F): HA 4.610 4.610 4.829 -0.219 RESID 3 (F): C 175.300 175.300 175.087 0.213 RESID 3 (F): CA 57.300 57.300 57.183 0.117 RESID 3 (F): CB 39.300 39.300 41.045 -1.745 RESID 4 (T): N 116.900 116.900 115.537 1.363 RESID 4 (T): HA 4.180 4.180 4.695 -0.515 RESID 4 (T): C 173.800 173.800 175.287 -1.487 RESID 4 (T): CA 61.000 61.000 61.139 -0.139 RESID 4 (T): CB 69.300 69.300 70.341 -1.041 RESID 36 (A): N 123.600 123.600 123.512 0.088 RESID 36 (A): HA 4.230 4.230 4.014 0.216 RESID 36 (A): C 178.100 178.100 178.066 0.034 RESID 36 (A): CA 52.000 52.000 53.145 -1.145 RESID 36 (A): CB 18.700 18.700 18.053 0.647 RESID 37 (G): N 108.200 108.200 105.918 2.282 RESID 37 (G): C 174.500 174.500 173.816 0.684 RESID 37 (G): CA 44.800 44.800 44.409 0.391 RESID 38 (G): N 108.200 108.200 106.346 1.854 RESID 38 (G): C 174.500 174.500 174.199 0.301 RESID 38 (G): CA 44.700 44.700 45.539 -0.839 RESID 39 (G): N 108.600 108.600 108.809 -0.209 RESID 39 (G): C 174.100 174.100 175.049 -0.949 RESID 39 (G): CA 44.800 44.800 44.794 0.006 RESID 40 (G): N 107.700 107.700 107.060 0.640 RESID 40 (G): C 174.100 174.100 173.694 0.406 RESID 40 (G): CA 44.700 44.700 44.538 0.162 RESID 41 (S): N 115.700 115.700 112.823 2.877 RESID 41 (S): HA 4.220 4.220 4.134 0.086 RESID 41 (S): C 174.800 174.800 175.444 -0.644 RESID 41 (S): CA 58.400 58.400 58.497 -0.097 RESID 41 (S): CB 63.100 63.100 63.798 -0.698 RESID 42 (A): N 124.700 124.700 124.786 -0.086 RESID 42 (A): HA 3.950 3.950 4.240 -0.290 RESID 42 (A): C 178.800 178.800 179.009 -0.209 RESID 42 (A): CA 54.700 54.700 54.883 -0.183 RESID 42 (A): CB 17.700 17.700 18.938 -1.238 RESID 43 (E): N 116.700 116.700 116.433 0.267 RESID 43 (E): HA 3.950 3.950 4.026 -0.076 RESID 43 (E): C 178.800 178.800 178.636 0.164 RESID 43 (E): CA 58.500 58.500 58.242 0.258 RESID 43 (E): CB 28.600 28.600 29.041 -0.441 RESID 44 (Q): N 119.400 119.400 120.679 -1.279 RESID 44 (Q): HA 3.970 3.970 4.149 -0.179 RESID 44 (Q): C 178.200 178.200 177.985 0.215 RESID 44 (Q): CA 57.600 57.600 58.035 -0.435 RESID 44 (Q): CB 28.100 28.100 28.628 -0.528 RESID 45 (L): N 121.700 121.700 120.247 1.453 RESID 45 (L): HA 3.570 3.570 3.700 -0.130 RESID 45 (L): C 177.300 177.300 178.736 -1.436 RESID 45 (L): CA 56.500 56.500 57.673 -1.173 RESID 45 (L): CB 39.500 39.500 40.292 -0.792 RESID 46 (D): N 118.000 118.000 119.457 -1.457 RESID 46 (D): HA 4.030 4.030 4.343 -0.313 RESID 46 (D): C 176.800 176.800 177.813 -1.013 RESID 46 (D): CA 56.600 56.600 57.242 -0.642 RESID 46 (D): CB 41.600 41.600 40.696 0.904 RESID 47 (A): N 116.100 116.100 120.953 -4.853 RESID 47 (A): HA 3.890 3.890 4.072 -0.182 RESID 47 (A): C 180.300 180.300 178.872 1.428 RESID 47 (A): CA 54.000 54.000 54.469 -0.469 RESID 47 (A): CB 17.400 17.400 18.751 -1.351 RESID 48 (L): N 117.800 117.800 118.748 -0.948 RESID 48 (L): HA 3.840 3.840 3.967 -0.127 RESID 48 (L): C 180.100 180.100 179.287 0.813 RESID 48 (L): CA 57.400 57.400 57.631 -0.231 RESID 48 (L): CB 41.900 41.900 42.496 -0.596 RESID 49 (V): N 112.100 112.100 113.567 -1.467 RESID 49 (V): HA 3.880 3.880 3.858 0.022 RESID 49 (V): C 176.000 176.000 177.364 -1.364 RESID 49 (V): CA 64.200 64.200 65.133 -0.933 RESID 49 (V): CB 31.000 31.000 31.302 -0.302 RESID 50 (K): N 115.400 115.400 118.611 -3.211 RESID 50 (K): HA 4.160 4.160 4.359 -0.199 RESID 50 (K): C 177.900 177.900 176.858 1.042 RESID 50 (K): CA 56.200 56.200 56.106 0.094 RESID 50 (K): CB 32.400 32.400 31.924 0.476 RESID 51 (K): N 119.000 119.000 118.434 0.566 RESID 51 (K): HA 3.920 3.920 4.007 -0.087 RESID 51 (K): C 174.700 174.700 176.436 -1.736 RESID 51 (K): CA 58.000 58.000 57.699 0.301 RESID 51 (K): CB 32.300 32.300 32.779 -0.479 RESID 52 (D): N 113.400 113.400 116.549 -3.149 RESID 52 (D): HA 4.990 4.990 4.699 0.291 RESID 52 (D): C 174.400 174.400 174.748 -0.348 RESID 52 (D): CA 51.800 51.800 52.736 -0.936 RESID 52 (D): CB 45.600 45.600 43.896 1.704 RESID 53 (K): N 119.500 119.500 118.095 1.405 RESID 53 (K): HA 4.010 4.010 4.663 -0.653 RESID 53 (K): C 176.100 176.100 176.418 -0.318 RESID 53 (K): CA 59.800 59.800 56.963 2.837 RESID 53 (K): CB 32.600 32.600 33.034 -0.434 RESID 54 (V): N 117.700 117.700 119.385 -1.685 RESID 54 (V): HA 4.620 4.620 4.729 -0.109 RESID 54 (V): C 173.700 173.700 174.253 -0.553 RESID 54 (V): CA 60.900 60.900 60.574 0.326 RESID 54 (V): CB 32.300 32.300 31.510 0.790 RESID 55 (V): N 127.100 127.100 127.805 -0.705 RESID 55 (V): HA 4.950 4.950 4.527 0.423 RESID 55 (V): C 174.400 174.400 175.116 -0.716 RESID 55 (V): CA 60.600 60.600 62.203 -1.603 RESID 55 (V): CB 35.200 35.200 31.955 3.245 RESID 56 (V): N 119.700 119.700 127.979 -8.279 RESID 56 (V): HA 5.440 5.440 5.116 0.324 RESID 56 (V): C 173.400 173.400 174.615 -1.215 RESID 56 (V): CA 58.000 58.000 61.178 -3.178 RESID 56 (V): CB 34.800 34.800 34.858 -0.058 RESID 57 (F): N 122.400 122.400 123.796 -1.396 RESID 57 (F): HA 5.210 5.210 5.145 0.065 RESID 57 (F): C 174.800 174.800 174.073 0.727 RESID 57 (F): CA 56.400 56.400 57.328 -0.928 RESID 57 (F): CB 40.700 40.700 41.694 -0.994 RESID 58 (L): N 120.500 120.500 120.651 -0.151 RESID 58 (L): HA 4.700 4.700 5.042 -0.342 RESID 58 (L): C 175.500 175.500 175.272 0.228 RESID 58 (L): CA 53.000 53.000 54.233 -1.233 RESID 58 (L): CB 45.100 45.100 45.528 -0.428 RESID 59 (K): N 117.800 117.800 120.479 -2.679 RESID 59 (K): HA 4.350 4.350 4.410 -0.060 RESID 59 (K): C 175.200 175.200 176.022 -0.822 RESID 59 (K): CA 56.100 56.100 56.162 -0.062 RESID 59 (K): CB 31.300 31.300 30.207 1.093 RESID 60 (G): N 114.800 114.800 108.488 6.312 RESID 60 (G): C 170.300 170.300 172.518 -2.218 RESID 60 (G): CA 43.900 43.900 45.297 -1.397 RESID 61 (T): N 107.800 107.800 110.277 -2.477 RESID 61 (T): HA 4.740 4.740 5.004 -0.264 RESID 61 (T): C 173.100 173.100 173.664 -0.564 RESID 61 (T): CA 57.400 57.400 58.512 -1.112 RESID 61 (T): CB 68.800 68.800 70.452 -1.652 RESID 62 (P): HA 3.970 3.970 4.384 -0.414 RESID 62 (P): C 177.200 177.200 176.989 0.211 RESID 62 (P): CA 64.900 64.900 64.792 0.108 RESID 62 (P): CB 31.100 31.100 32.122 -1.022 RESID 63 (E): N 111.900 111.900 114.520 -2.620 RESID 63 (E): HA 3.940 3.940 4.556 -0.616 RESID 63 (E): C 176.500 176.500 176.299 0.201 RESID 63 (E): CA 58.100 58.100 55.675 2.425 RESID 63 (E): CB 29.200 29.200 29.797 -0.597 RESID 64 (Q): N 117.700 117.700 119.428 -1.728 RESID 64 (Q): HA 4.480 4.480 4.740 -0.260 RESID 64 (Q): C 171.500 171.500 174.072 -2.572 RESID 64 (Q): CA 52.400 52.400 52.917 -0.517 RESID 64 (Q): CB 29.100 29.100 30.230 -1.130 RESID 65 (P): HA 4.550 4.550 4.734 -0.184 RESID 65 (P): C 177.900 177.900 177.431 0.469 RESID 65 (P): CA 63.000 63.000 62.724 0.276 RESID 65 (P): CB 31.700 31.700 30.581 1.119 RESID 66 (Q): N 119.700 119.700 120.504 -0.804 RESID 66 (Q): HA 4.500 4.500 3.888 0.612 RESID 66 (Q): C 174.400 174.400 175.901 -1.501 RESID 66 (Q): CA 54.600 54.600 58.636 -4.036 RESID 66 (Q): CB 29.100 29.100 27.399 1.701 RESID 67 (C): N 116.700 116.700 119.492 -2.792 RESID 67 (C): HA 4.700 4.700 4.634 0.066 RESID 67 (C): C 176.500 176.500 174.447 2.053 RESID 67 (C): CA 58.700 58.700 57.932 0.768 RESID 67 (C): CB 32.800 32.800 27.300 5.500 RESID 68 (G): C 176.500 176.500 175.512 0.988 RESID 68 (G): CA 45.900 45.900 45.062 0.838 RESID 69 (F): N 125.800 125.800 113.529 12.271 RESID 69 (F): HA 4.710 4.710 4.022 0.688 RESID 69 (F): C 178.300 178.300 175.281 3.019 RESID 69 (F): CA 59.900 59.900 58.426 1.474 RESID 69 (F): CB 37.900 37.900 36.435 1.465 RESID 70 (S): N 124.200 124.200 115.560 8.640 RESID 70 (S): HA 3.980 3.980 4.075 -0.095 RESID 70 (S): CA 63.800 63.800 61.151 2.649 RESID 70 (S): CB 62.000 62.000 63.180 -1.180 RESID 71 (N): N 118.500 118.500 119.400 -0.900 RESID 71 (N): HA 4.150 4.150 4.655 -0.505 RESID 71 (N): C 175.800 175.800 176.861 -1.061 RESID 71 (N): CA 56.400 56.400 55.739 0.661 RESID 71 (N): CB 38.800 38.800 37.302 1.498 RESID 72 (A): N 119.900 119.900 122.641 -2.741 RESID 72 (A): HA 3.980 3.980 4.129 -0.149 RESID 72 (A): C 179.700 179.700 179.936 -0.236 RESID 72 (A): CA 54.800 54.800 54.960 -0.160 RESID 72 (A): CB 17.700 17.700 18.221 -0.520 RESID 73 (V): N 115.700 115.700 115.171 0.529 RESID 73 (V): HA 3.340 3.340 3.689 -0.349 RESID 73 (V): C 176.300 176.300 177.653 -1.353 RESID 73 (V): CA 66.200 66.200 65.982 0.218 RESID 73 (V): CB 31.100 31.100 31.173 -0.073 RESID 74 (V): N 118.100 118.100 120.573 -2.473 RESID 74 (V): HA 3.330 3.330 3.630 -0.300 RESID 74 (V): C 178.800 178.800 178.287 0.513 RESID 74 (V): CA 66.100 66.100 66.110 -0.010 RESID 74 (V): CB 31.100 31.100 30.952 0.148 RESID 75 (Q): N 119.000 119.000 119.922 -0.922 RESID 75 (Q): HA 3.910 3.910 4.065 -0.155 RESID 75 (Q): C 178.500 178.500 178.926 -0.426 RESID 75 (Q): CA 57.900 57.900 58.584 -0.684 RESID 75 (Q): CB 27.100 27.100 28.104 -1.004 RESID 76 (I): N 120.600 120.600 120.372 0.228 RESID 76 (I): HA 3.320 3.320 3.575 -0.256 RESID 76 (I): C 177.600 177.600 178.294 -0.694 RESID 76 (I): CA 64.700 64.700 64.979 -0.279 RESID 76 (I): CB 36.900 36.900 37.687 -0.787 RESID 77 (L): N 117.800 117.800 120.138 -2.338 RESID 77 (L): HA 3.730 3.730 3.979 -0.249 RESID 77 (L): C 178.400 178.400 179.194 -0.794 RESID 77 (L): CA 58.100 58.100 58.549 -0.449 RESID 77 (L): CB 39.400 39.400 41.546 -2.146 RESID 78 (R): N 118.800 118.800 119.409 -0.609 RESID 78 (R): HA 4.080 4.080 4.318 -0.238 RESID 78 (R): C 180.800 180.800 179.512 1.288 RESID 78 (R): CA 58.900 58.900 58.865 0.035 RESID 78 (R): CB 29.300 29.300 29.811 -0.511 RESID 79 (L): N 123.200 123.200 121.993 1.207 RESID 79 (L): HA 3.890 3.890 4.051 -0.161 RESID 79 (L): C 178.200 178.200 178.602 -0.402 RESID 79 (L): CA 57.500 57.500 57.692 -0.192 RESID 79 (L): CB 41.500 41.500 41.812 -0.312 RESID 80 (H): N 112.200 112.200 114.873 -2.673 RESID 80 (H): HA 4.100 4.100 4.638 -0.538 RESID 80 (H): C 176.000 176.000 176.515 -0.515 RESID 80 (H): CA 58.000 58.000 57.770 0.230 RESID 80 (H): CB 31.700 31.700 30.240 1.460 RESID 81 (G): N 111.700 111.700 107.912 3.788 RESID 81 (G): C 174.000 174.000 173.903 0.097 RESID 81 (G): CA 45.600 45.600 45.355 0.245 RESID 82 (V): N 120.400 120.400 121.567 -1.167 RESID 82 (V): HA 3.810 3.810 4.595 -0.785 RESID 82 (V): C 174.800 174.800 175.398 -0.598 RESID 82 (V): CA 62.200 62.200 61.345 0.855 RESID 82 (V): CB 29.700 29.700 33.227 -3.527 RESID 83 (R): N 126.600 126.600 123.940 2.660 RESID 83 (R): HA 4.360 4.360 4.607 -0.247 RESID 83 (R): C 176.000 176.000 175.261 0.739 RESID 83 (R): CA 55.600 55.600 55.904 -0.304 RESID 83 (R): CB 31.100 31.100 30.920 0.180 RESID 84 (D): N 118.400 118.400 118.836 -0.436 RESID 84 (D): HA 4.550 4.550 4.481 0.069 RESID 84 (D): C 174.200 174.200 175.053 -0.853 RESID 84 (D): CA 53.000 53.000 52.462 0.538 RESID 84 (D): CB 40.000 40.000 40.446 -0.446 RESID 85 (Y): N 116.200 116.200 117.875 -1.675 RESID 85 (Y): HA 4.750 4.750 4.785 -0.035 RESID 85 (Y): C 173.100 173.100 175.464 -2.364 RESID 85 (Y): CA 55.000 55.000 56.896 -1.896 RESID 85 (Y): CB 39.200 39.200 38.781 0.419 RESID 86 (A): N 125.000 125.000 123.044 1.956 RESID 86 (A): HA 4.220 4.220 4.515 -0.295 RESID 86 (A): C 174.300 174.300 175.656 -1.356 RESID 86 (A): CA 50.800 50.800 50.631 0.169 RESID 86 (A): CB 20.400 20.400 19.508 0.892 RESID 87 (A): N 124.400 124.400 129.349 -4.949 RESID 87 (A): HA 5.170 5.170 4.539 0.631 RESID 87 (A): C 175.400 175.400 176.113 -0.713 RESID 87 (A): CA 48.900 48.900 50.858 -1.958 RESID 87 (A): CB 21.400 21.400 18.812 2.588 RESID 88 (Y): N 121.100 121.100 124.155 -3.055 RESID 88 (Y): HA 4.490 4.490 4.173 0.317 RESID 88 (Y): C 174.100 174.100 175.003 -0.903 RESID 88 (Y): CA 56.900 56.900 58.084 -1.183 RESID 88 (Y): CB 40.200 40.200 38.874 1.326 RESID 89 (N): N 122.300 122.300 124.298 -1.998 RESID 89 (N): HA 5.190 5.190 5.097 0.093 RESID 89 (N): C 178.000 178.000 176.296 1.704 RESID 89 (N): CA 50.800 50.800 53.424 -2.624 RESID 89 (N): CB 38.000 38.000 38.882 -0.882 RESID 90 (V): N 117.900 117.900 121.555 -3.655 RESID 90 (V): HA 4.180 4.180 4.140 0.040 RESID 90 (V): C 176.700 176.700 175.752 0.948 RESID 90 (V): CA 62.200 62.200 63.317 -1.117 RESID 90 (V): CB 30.500 30.500 31.461 -0.961 RESID 91 (L): N 118.900 118.900 119.769 -0.869 RESID 91 (L): HA 4.060 4.060 4.159 -0.099 RESID 91 (L): C 177.500 177.500 178.548 -1.048 RESID 91 (L): CA 56.000 56.000 57.062 -1.062 RESID 91 (L): CB 40.400 40.400 41.688 -1.288 RESID 92 (D): N 115.500 115.500 119.608 -4.108 RESID 92 (D): HA 4.670 4.670 4.508 0.162 RESID 92 (D): C 175.500 175.500 175.959 -0.459 RESID 92 (D): CA 54.100 54.100 56.159 -2.059 RESID 92 (D): CB 41.000 41.000 41.594 -0.594 RESID 93 (D): N 115.000 115.000 118.762 -3.762 RESID 93 (D): HA 5.030 5.030 5.118 -0.088 RESID 93 (D): C 172.800 172.800 174.935 -2.135 RESID 93 (D): CA 50.500 50.500 51.925 -1.425 RESID 93 (D): CB 41.900 41.900 43.141 -1.240 RESID 94 (P): HA 4.270 4.270 4.432 -0.162 RESID 94 (P): C 179.300 179.300 178.101 1.199 RESID 94 (P): CA 64.100 64.100 64.658 -0.558 RESID 94 (P): CB 31.800 31.800 32.506 -0.706 RESID 95 (E): N 118.600 118.600 119.165 -0.565 RESID 95 (E): HA 4.040 4.040 4.057 -0.017 RESID 95 (E): C 179.500 179.500 179.091 0.409 RESID 95 (E): CA 58.600 58.600 59.212 -0.612 RESID 95 (E): CB 28.600 28.600 28.232 0.368 RESID 96 (L): N 123.800 123.800 120.360 3.440 RESID 96 (L): HA 3.890 3.890 3.983 -0.093 RESID 96 (L): C 177.200 177.200 178.811 -1.611 RESID 96 (L): CA 57.100 57.100 57.293 -0.193 RESID 96 (L): CB 41.300 41.300 41.690 -0.390 RESID 97 (R): N 117.900 117.900 119.352 -1.452 RESID 97 (R): HA 3.540 3.540 3.832 -0.292 RESID 97 (R): C 176.400 176.400 178.313 -1.913 RESID 97 (R): CA 59.900 59.900 60.000 -0.100 RESID 97 (R): CB 30.400 30.400 29.940 0.460 RESID 98 (Q): N 114.400 114.400 117.947 -3.547 RESID 98 (Q): HA 3.820 3.820 4.087 -0.267 RESID 98 (Q): C 177.500 177.500 178.493 -0.993 RESID 98 (Q): CA 56.900 56.900 58.723 -1.823 RESID 98 (Q): CB 28.000 28.000 28.552 -0.551 RESID 99 (G): N 107.700 107.700 108.395 -0.695 RESID 99 (G): C 176.700 176.700 176.138 0.562 RESID 99 (G): CA 46.500 46.500 47.265 -0.765 RESID 100 (I): N 120.900 120.900 122.477 -1.577 RESID 100 (I): HA 3.980 3.980 3.848 0.132 RESID 100 (I): C 176.800 176.800 177.353 -0.553 RESID 100 (I): CA 60.500 60.500 61.122 -0.622 RESID 100 (I): CB 37.500 37.500 37.884 -0.384 RESID 101 (K): N 124.600 124.600 121.055 3.545 RESID 101 (K): HA 4.080 4.080 4.253 -0.173 RESID 101 (K): C 178.900 178.900 178.703 0.197 RESID 101 (K): CA 58.700 58.700 59.850 -1.150 RESID 101 (K): CB 31.800 31.800 32.234 -0.434 RESID 102 (D): N 118.700 118.700 118.563 0.137 RESID 102 (D): HA 4.250 4.250 4.509 -0.259 RESID 102 (D): C 177.700 177.700 179.022 -1.322 RESID 102 (D): CA 56.200 56.200 56.956 -0.756 RESID 102 (D): CB 39.700 39.700 41.154 -1.454 RESID 103 (Y): N 120.300 120.300 121.220 -0.920 RESID 103 (Y): HA 4.060 4.060 4.217 -0.157 RESID 103 (Y): C 176.600 176.600 177.232 -0.632 RESID 103 (Y): CA 60.500 60.500 61.356 -0.856 RESID 103 (Y): CB 39.900 39.900 38.869 1.031 RESID 104 (S): N 110.900 110.900 113.006 -2.106 RESID 104 (S): HA 3.900 3.900 4.419 -0.519 RESID 104 (S): C 174.600 174.600 175.284 -0.684 RESID 104 (S): CA 57.700 57.700 58.686 -0.986 RESID 104 (S): CB 63.900 63.900 64.549 -0.649 RESID 105 (N): N 117.900 117.900 116.866 1.034 RESID 105 (N): HA 4.200 4.200 4.486 -0.286 RESID 105 (N): C 173.200 173.200 173.987 -0.787 RESID 105 (N): CA 53.800 53.800 55.132 -1.332 RESID 105 (N): CB 37.200 37.200 37.985 -0.785 RESID 106 (W): N 120.600 120.600 120.023 0.577 RESID 106 (W): HA 5.080 5.080 5.054 0.026 RESID 106 (W): C 175.400 175.400 175.306 0.094 RESID 106 (W): CA 53.500 53.500 55.265 -1.765 RESID 106 (W): CB 31.000 31.000 30.792 0.208 RESID 107 (P): HA 4.170 4.170 4.360 -0.190 RESID 107 (P): C 175.900 175.900 176.092 -0.192 RESID 107 (P): CA 63.700 63.700 64.242 -0.542 RESID 107 (P): CB 31.600 31.600 32.050 -0.450 RESID 108 (T): N 110.500 110.500 112.122 -1.622 RESID 108 (T): HA 4.300 4.300 4.527 -0.227 RESID 108 (T): C 171.400 171.400 173.033 -1.633 RESID 108 (T): CA 60.400 60.400 62.529 -2.130 RESID 108 (T): CB 70.400 70.400 70.421 -0.021 RESID 109 (I): N 123.100 123.100 125.413 -2.313 RESID 109 (I): HA 4.260 4.260 4.606 -0.346 RESID 109 (I): C 175.000 175.000 173.210 1.790 RESID 109 (I): CA 55.900 55.900 57.521 -1.621 RESID 109 (I): CB 40.100 40.100 40.663 -0.563 RESID 110 (P): HA 5.340 5.340 4.746 0.594 RESID 110 (P): C 175.600 175.600 175.536 0.064 RESID 110 (P): CA 61.500 61.500 62.268 -0.768 RESID 110 (P): CB 37.500 37.500 32.389 5.111 RESID 111 (Q): N 114.700 114.700 120.876 -6.176 RESID 111 (Q): HA 4.930 4.930 5.403 -0.473 RESID 111 (Q): C 174.100 174.100 174.467 -0.367 RESID 111 (Q): CA 55.400 55.400 54.530 0.870 RESID 111 (Q): CB 33.900 33.900 34.041 -0.141 RESID 112 (V): N 121.000 121.000 119.626 1.374 RESID 112 (V): HA 4.780 4.780 5.266 -0.486 RESID 112 (V): C 172.300 172.300 173.385 -1.085 RESID 112 (V): CA 61.200 61.200 60.296 0.904 RESID 112 (V): CB 33.500 33.500 35.337 -1.837 RESID 113 (Y): N 128.400 128.400 125.848 2.552 RESID 113 (Y): HA 4.970 4.970 5.232 -0.262 RESID 113 (Y): C 173.800 173.800 174.591 -0.791 RESID 113 (Y): CA 56.700 56.700 56.391 0.310 RESID 113 (Y): CB 41.000 41.000 40.374 0.626 RESID 114 (L): N 117.900 117.900 125.120 -7.220 RESID 114 (L): HA 5.330 5.330 5.179 0.151 RESID 114 (L): C 178.300 178.300 177.648 0.652 RESID 114 (L): CA 52.100 52.100 53.987 -1.887 RESID 114 (L): CB 43.300 43.300 42.783 0.517 RESID 115 (N): N 125.000 125.000 123.163 1.837 RESID 115 (N): HA 4.500 4.500 4.573 -0.073 RESID 115 (N): C 175.500 175.500 175.734 -0.234 RESID 115 (N): CA 52.700 52.700 54.416 -1.716 RESID 115 (N): CB 38.700 38.700 38.240 0.460 RESID 116 (G): N 105.000 105.000 102.658 2.342 RESID 116 (G): C 172.900 172.900 173.791 -0.891 RESID 116 (G): CA 45.100 45.100 45.400 -0.300 RESID 117 (E): N 118.900 118.900 121.475 -2.575 RESID 117 (E): HA 4.750 4.750 4.660 0.090 RESID 117 (E): C 174.700 174.700 175.311 -0.611 RESID 117 (E): CA 54.000 54.000 55.180 -1.180 RESID 117 (E): CB 31.600 31.600 31.526 0.074 RESID 118 (F): N 124.400 124.400 125.711 -1.311 RESID 118 (F): HA 3.190 3.190 4.257 -1.067 RESID 118 (F): C 175.500 175.500 174.865 0.635 RESID 118 (F): CA 57.500 57.500 57.177 0.323 RESID 118 (F): CB 38.100 38.100 39.465 -1.365 RESID 119 (V): N 126.900 126.900 125.664 1.236 RESID 119 (V): HA 3.710 3.710 4.100 -0.390 RESID 119 (V): C 174.200 174.200 174.478 -0.278 RESID 119 (V): CA 61.900 61.900 62.178 -0.278 RESID 119 (V): CB 32.400 32.400 34.366 -1.966 RESID 120 (G): N 101.400 101.400 108.141 -6.741 RESID 120 (G): CA 44.100 44.100 45.245 -1.145 RESID 121 (G): N 106.300 106.300 108.129 -1.829 RESID 121 (G): C 173.100 173.100 174.508 -1.408 RESID 121 (G): CA 43.200 43.200 43.141 0.059 RESID 122 (C): N 119.400 119.400 120.020 -0.620 RESID 122 (C): HA 3.660 3.660 4.192 -0.532 RESID 122 (C): C 174.800 174.800 175.887 -1.087 RESID 122 (C): CA 61.800 61.800 60.981 0.819 RESID 122 (C): CB 26.600 26.600 26.831 -0.231 RESID 123 (D): N 117.700 117.700 120.533 -2.833 RESID 123 (D): HA 4.240 4.240 4.589 -0.349 RESID 123 (D): C 179.100 179.100 178.046 1.054 RESID 123 (D): CA 57.700 57.700 57.088 0.612 RESID 123 (D): CB 39.200 39.200 41.201 -2.001 RESID 124 (I): N 120.700 120.700 120.405 0.295 RESID 124 (I): HA 3.720 3.720 3.738 -0.018 RESID 124 (I): C 177.200 177.200 177.724 -0.524 RESID 124 (I): CA 63.100 63.100 64.102 -1.002 RESID 124 (I): CB 37.000 37.000 37.949 -0.949 RESID 125 (L): N 122.000 122.000 121.765 0.235 RESID 125 (L): HA 3.830 3.830 3.972 -0.142 RESID 125 (L): C 178.800 178.800 178.265 0.535 RESID 125 (L): CA 57.400 57.400 58.415 -1.015 RESID 125 (L): CB 40.800 40.800 41.725 -0.925 RESID 126 (L): N 118.200 118.200 116.722 1.478 RESID 126 (L): HA 3.960 3.960 4.112 -0.152 RESID 126 (L): C 179.100 179.100 179.135 -0.035 RESID 126 (L): CA 57.800 57.800 57.994 -0.194 RESID 126 (L): CB 40.800 40.800 40.742 0.058 RESID 127 (Q): N 119.900 119.900 118.188 1.712 RESID 127 (Q): HA 3.970 3.970 4.060 -0.090 RESID 127 (Q): C 178.200 178.200 178.734 -0.534 RESID 127 (Q): CA 59.000 59.000 58.403 0.597 RESID 127 (Q): CB 27.900 27.900 28.281 -0.381 RESID 128 (M): N 117.500 117.500 117.921 -0.421 RESID 128 (M): HA 4.360 4.360 4.133 0.227 RESID 128 (M): C 179.600 179.600 178.766 0.834 RESID 128 (M): CA 57.800 57.800 58.829 -1.029 RESID 128 (M): CB 33.500 33.500 32.416 1.084 RESID 129 (H): N 122.300 122.300 119.687 2.613 RESID 129 (H): HA 4.350 4.350 4.352 -0.002 RESID 129 (H): C 177.000 177.000 177.674 -0.674 RESID 129 (H): CA 59.200 59.200 60.215 -1.015 RESID 129 (H): CB 31.100 31.100 29.821 1.279 RESID 130 (Q): N 116.700 116.700 117.068 -0.368 RESID 130 (Q): HA 3.760 3.760 4.128 -0.368 RESID 130 (Q): C 177.600 177.600 177.684 -0.084 RESID 130 (Q): CA 57.800 57.800 57.266 0.534 RESID 130 (Q): CB 28.300 28.300 29.136 -0.836 RESID 131 (N): N 114.200 114.200 117.921 -3.721 RESID 131 (N): HA 4.620 4.620 4.629 -0.009 RESID 131 (N): C 176.600 176.600 176.273 0.327 RESID 131 (N): CA 52.300 52.300 53.609 -1.309 RESID 131 (N): CB 38.000 38.000 39.262 -1.262 RESID 132 (G): N 106.600 106.600 106.314 0.286 RESID 132 (G): C 175.300 175.300 174.926 0.374 RESID 132 (G): CA 45.200 45.200 45.203 -0.003 RESID 133 (D): N 122.900 122.900 121.465 1.435 RESID 133 (D): HA 4.370 4.370 4.599 -0.229 RESID 133 (D): C 178.700 178.700 177.771 0.929 RESID 133 (D): CA 56.700 56.700 56.175 0.525 RESID 133 (D): CB 40.000 40.000 40.828 -0.828 RESID 134 (L): N 118.900 118.900 119.032 -0.132 RESID 134 (L): HA 3.780 3.780 4.015 -0.235 RESID 134 (L): C 177.300 177.300 178.100 -0.800 RESID 134 (L): CA 57.300 57.300 57.258 0.042 RESID 134 (L): CB 40.000 40.000 41.670 -1.671 RESID 135 (V): N 116.600 116.600 118.482 -1.882 RESID 135 (V): HA 3.400 3.400 3.635 -0.235 RESID 135 (V): C 178.300 178.300 177.893 0.407 RESID 135 (V): CA 66.800 66.800 66.206 0.594 RESID 135 (V): CB 31.200 31.200 31.455 -0.255 RESID 136 (E): N 118.600 118.600 119.165 -0.565 RESID 136 (E): HA 4.020 4.020 4.059 -0.039 RESID 136 (E): C 178.800 178.800 178.991 -0.191 RESID 136 (E): CA 58.000 58.000 58.882 -0.881 RESID 136 (E): CB 28.500 28.500 28.887 -0.387 RESID 137 (E): N 119.500 119.500 120.538 -1.038 RESID 137 (E): HA 3.890 3.890 4.118 -0.228 RESID 137 (E): C 179.500 179.500 179.127 0.373 RESID 137 (E): CA 58.000 58.000 58.700 -0.700 RESID 137 (E): CB 28.600 28.600 29.393 -0.793 RESID 138 (L): N 117.400 117.400 119.365 -1.965 RESID 138 (L): HA 3.890 3.890 3.965 -0.075 RESID 138 (L): C 179.200 179.200 178.866 0.334 RESID 138 (L): CA 57.500 57.500 57.591 -0.091 RESID 138 (L): CB 39.300 39.300 41.795 -2.495 RESID 139 (K): N 121.100 121.100 118.226 2.874 RESID 139 (K): HA 3.850 3.850 4.097 -0.247 RESID 139 (K): C 180.900 180.900 179.432 1.468 RESID 139 (K): CA 59.600 59.600 59.135 0.465 RESID 139 (K): CB 31.800 31.800 32.101 -0.301 RESID 140 (K): N 119.800 119.800 119.757 0.043 RESID 140 (K): HA 3.940 3.940 4.069 -0.129 RESID 140 (K): C 177.600 177.600 177.473 0.127 RESID 140 (K): CA 58.700 58.700 58.622 0.078 RESID 140 (K): CB 31.900 31.900 32.154 -0.254 RESID 141 (L): N 116.600 116.600 118.309 -1.709 RESID 141 (L): HA 4.320 4.320 4.469 -0.149 RESID 141 (L): C 176.400 176.400 177.839 -1.439 RESID 141 (L): CA 53.600 53.600 54.728 -1.128 RESID 141 (L): CB 42.000 42.000 41.680 0.320 RESID 142 (G): N 107.200 107.200 108.102 -0.902 RESID 142 (G): C 173.900 173.900 174.859 -0.959 RESID 142 (G): CA 45.000 45.000 45.828 -0.828 RESID 143 (I): N 121.600 121.600 120.689 0.911 RESID 143 (I): HA 4.020 4.020 4.077 -0.057 RESID 143 (I): C 173.900 173.900 175.353 -1.453 RESID 143 (I): CA 60.000 60.000 61.574 -1.574 RESID 143 (I): CB 38.700 38.700 39.008 -0.308 RESID 144 (H): N 128.000 128.000 124.497 3.503 RESID 144 (H): HA 4.340 4.340 4.754 -0.414 RESID 144 (H): C 173.800 173.800 174.791 -0.991 RESID 144 (H): CA 54.300 54.300 55.127 -0.827 RESID 144 (H): CB 28.600 28.600 30.974 -2.374 RESID 145 (S): N 121.400 121.400 123.076 -1.676 RESID 145 (S): HA 4.470 4.470 4.552 -0.082 RESID 145 (S): CA 57.800 57.800 58.355 -0.555 RESID 145 (S): CB 62.200 62.200 64.044 -1.844 RESID 146 (A): N 130.100 130.100 131.855 -1.755 RESID 146 (A): HA 4.180 4.180 4.281 -0.101 RESID 146 (A): C 178.100 178.100 178.192 -0.092 RESID 146 (A): CA 52.900 52.900 54.001 -1.101 RESID 146 (A): CB 17.700 17.700 19.102 -1.402 RESID 147 (L): N 117.800 117.800 117.098 0.702 RESID 147 (L): HA 4.060 4.060 4.134 -0.074 RESID 147 (L): C 177.700 177.700 178.864 -1.164 RESID 147 (L): CA 55.100 55.100 56.376 -1.276 RESID 147 (L): CB 40.400 40.400 41.820 -1.420 RESID 148 (L): N 120.100 120.100 119.041 1.059 RESID 148 (L): HA 4.180 4.180 4.119 0.061 RESID 148 (L): C 176.500 176.500 178.091 -1.591 RESID 148 (L): CA 54.700 54.700 57.016 -2.316 RESID 148 (L): CB 42.000 42.000 41.413 0.587 RESID 149 (D): N 121.900 121.900 117.966 3.934 RESID 149 (D): HA 4.600 4.600 4.863 -0.263 RESID 149 (D): C 174.800 174.800 175.089 -0.289 RESID 149 (D): CA 53.900 53.900 54.266 -0.366 RESID 149 (D): CB 40.600 40.600 41.012 -0.412 N HA C CA CB H RESID 3 (F): 2.143 -0.219 0.213 0.117 -1.745 ----- RESID 4 (T): 1.363 -0.515 -1.487 -0.139 -1.041 ----- RESID 36 (A): 0.088 0.216 0.034 -1.145 0.647 ----- RESID 37 (G): 2.282 ----- 0.684 0.391 ----- ----- RESID 38 (G): 1.854 ----- 0.301 -0.839 ----- ----- RESID 39 (G): -0.209 ----- -0.949 0.006 ----- ----- RESID 40 (G): 0.640 ----- 0.406 0.162 ----- ----- RESID 41 (S): 2.877 0.086 -0.644 -0.097 -0.698 ----- RESID 42 (A): -0.086 -0.290 -0.209 -0.183 -1.238 ----- RESID 43 (E): 0.267 -0.076 0.164 0.258 -0.441 ----- RESID 44 (Q): -1.279 -0.179 0.215 -0.435 -0.528 ----- RESID 45 (L): 1.453 -0.130 -1.436 -1.173 -0.792 ----- RESID 46 (D): -1.457 -0.313 -1.013 -0.642 0.904 ----- RESID 47 (A): -4.853 -0.182 1.428 -0.469 -1.351 ----- RESID 48 (L): -0.948 -0.127 0.813 -0.231 -0.596 ----- RESID 49 (V): -1.467 0.022 -1.364 -0.933 -0.302 ----- RESID 50 (K): -3.211 -0.199 1.042 0.094 0.476 ----- RESID 51 (K): 0.566 -0.087 -1.736 0.301 -0.479 ----- RESID 52 (D): -3.149 0.291 -0.348 -0.936 1.704 ----- RESID 53 (K): 1.405 -0.653 -0.318 2.837 -0.434 ----- RESID 54 (V): -1.685 -0.109 -0.553 0.326 0.790 ----- RESID 55 (V): -0.705 0.423 -0.716 -1.603 3.245 ----- RESID 56 (V): -8.279 0.324 -1.215 -3.178 -0.058 ----- RESID 57 (F): -1.396 0.065 0.727 -0.928 -0.994 ----- RESID 58 (L): -0.151 -0.342 0.228 -1.233 -0.428 ----- RESID 59 (K): -2.679 -0.060 -0.822 -0.062 1.093 ----- RESID 60 (G): 6.312 ----- -2.218 -1.397 ----- ----- RESID 61 (T): -2.477 -0.264 -0.564 -1.112 -1.652 ----- RESID 62 (P): ----- -0.414 0.211 0.108 -1.022 ----- RESID 63 (E): -2.620 -0.616 0.201 2.425 -0.597 ----- RESID 64 (Q): -1.728 -0.260 -2.572 -0.517 -1.130 ----- RESID 65 (P): ----- -0.184 0.469 0.276 1.119 ----- RESID 66 (Q): -0.804 0.612 -1.501 -4.036 1.701 ----- RESID 67 (C): -2.792 0.066 2.053 0.768 5.500 ----- RESID 68 (G): ----- ----- 0.988 0.838 ----- ----- RESID 69 (F): 12.271 0.688 3.019 1.474 1.465 ----- RESID 70 (S): 8.640 -0.095 ----- 2.649 -1.180 ----- RESID 71 (N): -0.900 -0.505 -1.061 0.661 1.498 ----- RESID 72 (A): -2.741 -0.149 -0.236 -0.160 -0.520 ----- RESID 73 (V): 0.529 -0.349 -1.353 0.218 -0.073 ----- RESID 74 (V): -2.473 -0.300 0.513 -0.010 0.148 ----- RESID 75 (Q): -0.922 -0.155 -0.426 -0.684 -1.004 ----- RESID 76 (I): 0.228 -0.256 -0.694 -0.279 -0.787 ----- RESID 77 (L): -2.338 -0.249 -0.794 -0.449 -2.146 ----- RESID 78 (R): -0.609 -0.238 1.288 0.035 -0.511 ----- RESID 79 (L): 1.207 -0.161 -0.402 -0.192 -0.312 ----- RESID 80 (H): -2.673 -0.538 -0.515 0.230 1.460 ----- RESID 81 (G): 3.788 ----- 0.097 0.245 ----- ----- RESID 82 (V): -1.167 -0.785 -0.598 0.855 -3.527 ----- RESID 83 (R): 2.660 -0.247 0.739 -0.304 0.180 ----- RESID 84 (D): -0.436 0.069 -0.853 0.538 -0.446 ----- RESID 85 (Y): -1.675 -0.035 -2.364 -1.896 0.419 ----- RESID 86 (A): 1.956 -0.295 -1.356 0.169 0.892 ----- RESID 87 (A): -4.949 0.631 -0.713 -1.958 2.588 ----- RESID 88 (Y): -3.055 0.317 -0.903 -1.183 1.326 ----- RESID 89 (N): -1.998 0.093 1.704 -2.624 -0.882 ----- RESID 90 (V): -3.655 0.040 0.948 -1.117 -0.961 ----- RESID 91 (L): -0.869 -0.099 -1.048 -1.062 -1.288 ----- RESID 92 (D): -4.108 0.162 -0.459 -2.059 -0.594 ----- RESID 93 (D): -3.762 -0.088 -2.135 -1.425 -1.240 ----- RESID 94 (P): ----- -0.162 1.199 -0.558 -0.706 ----- RESID 95 (E): -0.565 -0.017 0.409 -0.612 0.368 ----- RESID 96 (L): 3.440 -0.093 -1.611 -0.193 -0.390 ----- RESID 97 (R): -1.452 -0.292 -1.913 -0.100 0.460 ----- RESID 98 (Q): -3.547 -0.267 -0.993 -1.823 -0.551 ----- RESID 99 (G): -0.695 ----- 0.562 -0.765 ----- ----- RESID 100 (I): -1.577 0.132 -0.553 -0.622 -0.384 ----- RESID 101 (K): 3.545 -0.173 0.197 -1.150 -0.434 ----- RESID 102 (D): 0.137 -0.259 -1.322 -0.756 -1.454 ----- RESID 103 (Y): -0.920 -0.157 -0.632 -0.856 1.031 ----- RESID 104 (S): -2.106 -0.519 -0.684 -0.986 -0.649 ----- RESID 105 (N): 1.034 -0.286 -0.787 -1.332 -0.785 ----- RESID 106 (W): 0.577 0.026 0.094 -1.765 0.208 ----- RESID 107 (P): ----- -0.190 -0.192 -0.542 -0.450 ----- RESID 108 (T): -1.622 -0.227 -1.633 -2.130 -0.021 ----- RESID 109 (I): -2.313 -0.346 1.790 -1.621 -0.563 ----- RESID 110 (P): ----- 0.594 0.064 -0.768 5.111 ----- RESID 111 (Q): -6.176 -0.473 -0.367 0.870 -0.141 ----- RESID 112 (V): 1.374 -0.486 -1.085 0.904 -1.837 ----- RESID 113 (Y): 2.552 -0.262 -0.791 0.310 0.626 ----- RESID 114 (L): -7.220 0.151 0.652 -1.887 0.517 ----- RESID 115 (N): 1.837 -0.073 -0.234 -1.716 0.460 ----- RESID 116 (G): 2.342 ----- -0.891 -0.300 ----- ----- RESID 117 (E): -2.575 0.090 -0.611 -1.180 0.074 ----- RESID 118 (F): -1.311 -1.067 0.635 0.323 -1.365 ----- RESID 119 (V): 1.236 -0.390 -0.278 -0.278 -1.966 ----- RESID 120 (G): -6.741 ----- ----- -1.145 ----- ----- RESID 121 (G): -1.829 ----- -1.408 0.059 ----- ----- RESID 122 (C): -0.620 -0.532 -1.087 0.819 -0.231 ----- RESID 123 (D): -2.833 -0.349 1.054 0.612 -2.001 ----- RESID 124 (I): 0.295 -0.018 -0.524 -1.002 -0.949 ----- RESID 125 (L): 0.235 -0.142 0.535 -1.015 -0.925 ----- RESID 126 (L): 1.478 -0.152 -0.035 -0.194 0.058 ----- RESID 127 (Q): 1.712 -0.090 -0.534 0.597 -0.381 ----- RESID 128 (M): -0.421 0.227 0.834 -1.029 1.084 ----- RESID 129 (H): 2.613 -0.002 -0.674 -1.015 1.279 ----- RESID 130 (Q): -0.368 -0.368 -0.084 0.534 -0.836 ----- RESID 131 (N): -3.721 -0.009 0.327 -1.309 -1.262 ----- RESID 132 (G): 0.286 ----- 0.374 -0.003 ----- ----- RESID 133 (D): 1.435 -0.229 0.929 0.525 -0.828 ----- RESID 134 (L): -0.132 -0.235 -0.800 0.042 -1.671 ----- RESID 135 (V): -1.882 -0.235 0.407 0.594 -0.255 ----- RESID 136 (E): -0.565 -0.039 -0.191 -0.881 -0.387 ----- RESID 137 (E): -1.038 -0.228 0.373 -0.700 -0.793 ----- RESID 138 (L): -1.965 -0.075 0.334 -0.091 -2.495 ----- RESID 139 (K): 2.874 -0.247 1.468 0.465 -0.301 ----- RESID 140 (K): 0.043 -0.129 0.127 0.078 -0.254 ----- RESID 141 (L): -1.709 -0.149 -1.439 -1.128 0.320 ----- RESID 142 (G): -0.902 ----- -0.959 -0.828 ----- ----- RESID 143 (I): 0.911 -0.057 -1.453 -1.574 -0.308 ----- RESID 144 (H): 3.503 -0.414 -0.991 -0.827 -2.374 ----- RESID 145 (S): -1.676 -0.082 ----- -0.555 -1.844 ----- RESID 146 (A): -1.755 -0.101 -0.092 -1.101 -1.402 ----- RESID 147 (L): 0.702 -0.074 -1.164 -1.276 -1.420 ----- RESID 148 (L): 1.059 0.061 -1.591 -2.316 0.587 ----- RESID 149 (D): 3.934 -0.263 -0.289 -0.366 -0.412 ----- DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 110 Average Difference: 0.444 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 117 Average Difference: 0.146 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 114 Average Difference: 0.282 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 117 Average Difference: 0.463 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 104 Average Difference: 0.250 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.360 4.360 4.602 -0.242 RESID 2 (S): C 173.800 173.800 173.144 0.656 RESID 2 (S): CA 58.000 58.000 58.759 -0.759 RESID 2 (S): CB 63.100 63.100 63.997 -0.897 RESID 3 (F): N 122.000 122.000 122.598 -0.598 RESID 3 (F): HA 4.610 4.610 4.660 -0.050 RESID 3 (F): C 175.300 175.300 175.100 0.200 RESID 3 (F): CA 57.300 57.300 57.879 -0.579 RESID 3 (F): CB 39.300 39.300 40.321 -1.021 RESID 4 (T): N 116.900 116.900 116.219 0.681 RESID 4 (T): HA 4.180 4.180 4.556 -0.376 RESID 4 (T): C 173.800 173.800 173.730 0.070 RESID 4 (T): CA 61.000 61.000 60.782 0.217 RESID 4 (T): CB 69.300 69.300 71.384 -2.084 RESID 36 (A): N 123.600 123.600 122.403 1.197 RESID 36 (A): HA 4.230 4.230 4.406 -0.176 RESID 36 (A): C 178.100 178.100 177.683 0.417 RESID 36 (A): CA 52.000 52.000 51.980 0.020 RESID 36 (A): CB 18.700 18.700 19.260 -0.560 RESID 37 (G): N 108.200 108.200 109.090 -0.890 RESID 37 (G): C 174.500 174.500 173.828 0.672 RESID 37 (G): CA 44.800 44.800 44.189 0.611 RESID 38 (G): N 108.200 108.200 106.537 1.663 RESID 38 (G): C 174.500 174.500 173.857 0.643 RESID 38 (G): CA 44.700 44.700 43.798 0.902 RESID 39 (G): N 108.600 108.600 107.689 0.911 RESID 39 (G): C 174.100 174.100 175.537 -1.437 RESID 39 (G): CA 44.800 44.800 45.353 -0.553 RESID 40 (G): N 107.700 107.700 112.701 -5.001 RESID 40 (G): C 174.100 174.100 174.660 -0.560 RESID 40 (G): CA 44.700 44.700 45.482 -0.782 RESID 41 (S): N 115.700 115.700 117.146 -1.446 RESID 41 (S): HA 4.220 4.220 4.383 -0.163 RESID 41 (S): C 174.800 174.800 175.130 -0.330 RESID 41 (S): CA 58.400 58.400 58.007 0.393 RESID 41 (S): CB 63.100 63.100 64.306 -1.206 RESID 42 (A): N 124.700 124.700 127.823 -3.123 RESID 42 (A): HA 3.950 3.950 4.053 -0.103 RESID 42 (A): C 178.800 178.800 179.127 -0.327 RESID 42 (A): CA 54.700 54.700 55.094 -0.394 RESID 42 (A): CB 17.700 17.700 18.531 -0.831 RESID 43 (E): N 116.700 116.700 116.461 0.239 RESID 43 (E): HA 3.950 3.950 3.977 -0.027 RESID 43 (E): C 178.800 178.800 177.386 1.414 RESID 43 (E): CA 58.500 58.500 58.076 0.424 RESID 43 (E): CB 28.600 28.600 28.081 0.519 RESID 44 (Q): N 119.400 119.400 120.134 -0.734 RESID 44 (Q): HA 3.970 3.970 4.143 -0.173 RESID 44 (Q): C 178.200 178.200 178.083 0.117 RESID 44 (Q): CA 57.600 57.600 57.699 -0.099 RESID 44 (Q): CB 28.100 28.100 28.899 -0.799 RESID 45 (L): N 121.700 121.700 120.914 0.786 RESID 45 (L): HA 3.570 3.570 3.772 -0.202 RESID 45 (L): C 177.300 177.300 178.805 -1.505 RESID 45 (L): CA 56.500 56.500 58.319 -1.819 RESID 45 (L): CB 39.500 39.500 40.732 -1.232 RESID 46 (D): N 118.000 118.000 119.276 -1.276 RESID 46 (D): HA 4.030 4.030 4.336 -0.306 RESID 46 (D): C 176.800 176.800 177.980 -1.180 RESID 46 (D): CA 56.600 56.600 57.392 -0.792 RESID 46 (D): CB 41.600 41.600 40.756 0.844 RESID 47 (A): N 116.100 116.100 121.261 -5.161 RESID 47 (A): HA 3.890 3.890 4.206 -0.316 RESID 47 (A): C 180.300 180.300 179.243 1.057 RESID 47 (A): CA 54.000 54.000 54.525 -0.525 RESID 47 (A): CB 17.400 17.400 18.630 -1.230 RESID 48 (L): N 117.800 117.800 119.576 -1.776 RESID 48 (L): HA 3.840 3.840 4.035 -0.195 RESID 48 (L): C 180.100 180.100 179.329 0.771 RESID 48 (L): CA 57.400 57.400 57.473 -0.073 RESID 48 (L): CB 41.900 41.900 42.618 -0.718 RESID 49 (V): N 112.100 112.100 115.311 -3.211 RESID 49 (V): HA 3.880 3.880 3.810 0.070 RESID 49 (V): C 176.000 176.000 177.457 -1.457 RESID 49 (V): CA 64.200 64.200 65.483 -1.282 RESID 49 (V): CB 31.000 31.000 30.496 0.504 RESID 50 (K): N 115.400 115.400 119.237 -3.837 RESID 50 (K): HA 4.160 4.160 4.410 -0.250 RESID 50 (K): C 177.900 177.900 177.200 0.700 RESID 50 (K): CA 56.200 56.200 55.917 0.283 RESID 50 (K): CB 32.400 32.400 31.850 0.550 RESID 51 (K): N 119.000 119.000 119.060 -0.060 RESID 51 (K): HA 3.920 3.920 4.212 -0.292 RESID 51 (K): C 174.700 174.700 176.265 -1.565 RESID 51 (K): CA 58.000 58.000 57.842 0.158 RESID 51 (K): CB 32.300 32.300 32.937 -0.637 RESID 52 (D): N 113.400 113.400 116.438 -3.038 RESID 52 (D): HA 4.990 4.990 4.878 0.112 RESID 52 (D): C 174.400 174.400 175.117 -0.717 RESID 52 (D): CA 51.800 51.800 52.565 -0.765 RESID 52 (D): CB 45.600 45.600 43.771 1.829 RESID 53 (K): N 119.500 119.500 118.673 0.827 RESID 53 (K): HA 4.010 4.010 4.394 -0.384 RESID 53 (K): C 176.100 176.100 176.476 -0.376 RESID 53 (K): CA 59.800 59.800 56.997 2.803 RESID 53 (K): CB 32.600 32.600 32.923 -0.323 RESID 54 (V): N 117.700 117.700 119.210 -1.510 RESID 54 (V): HA 4.620 4.620 4.902 -0.282 RESID 54 (V): C 173.700 173.700 174.175 -0.475 RESID 54 (V): CA 60.900 60.900 61.087 -0.187 RESID 54 (V): CB 32.300 32.300 33.023 -0.723 RESID 55 (V): N 127.100 127.100 128.135 -1.035 RESID 55 (V): HA 4.950 4.950 4.662 0.288 RESID 55 (V): C 174.400 174.400 175.075 -0.675 RESID 55 (V): CA 60.600 60.600 61.376 -0.776 RESID 55 (V): CB 35.200 35.200 32.415 2.785 RESID 56 (V): N 119.700 119.700 127.010 -7.310 RESID 56 (V): HA 5.440 5.440 4.856 0.584 RESID 56 (V): C 173.400 173.400 174.575 -1.175 RESID 56 (V): CA 58.000 58.000 60.991 -2.991 RESID 56 (V): CB 34.800 34.800 34.257 0.543 RESID 57 (F): N 122.400 122.400 124.381 -1.981 RESID 57 (F): HA 5.210 5.210 5.116 0.094 RESID 57 (F): C 174.800 174.800 174.013 0.787 RESID 57 (F): CA 56.400 56.400 57.243 -0.843 RESID 57 (F): CB 40.700 40.700 40.812 -0.112 RESID 58 (L): N 120.500 120.500 120.054 0.446 RESID 58 (L): HA 4.700 4.700 5.057 -0.357 RESID 58 (L): C 175.500 175.500 175.886 -0.386 RESID 58 (L): CA 53.000 53.000 53.222 -0.222 RESID 58 (L): CB 45.100 45.100 45.455 -0.354 RESID 59 (K): N 117.800 117.800 120.977 -3.177 RESID 59 (K): HA 4.350 4.350 4.327 0.023 RESID 59 (K): C 175.200 175.200 175.875 -0.675 RESID 59 (K): CA 56.100 56.100 56.432 -0.332 RESID 59 (K): CB 31.300 31.300 30.302 0.998 RESID 60 (G): N 114.800 114.800 110.077 4.723 RESID 60 (G): C 170.300 170.300 172.809 -2.509 RESID 60 (G): CA 43.900 43.900 45.779 -1.879 RESID 61 (T): N 107.800 107.800 111.112 -3.312 RESID 61 (T): HA 4.740 4.740 4.882 -0.142 RESID 61 (T): C 173.100 173.100 173.663 -0.563 RESID 61 (T): CA 57.400 57.400 60.218 -2.818 RESID 61 (T): CB 68.800 68.800 70.001 -1.201 RESID 62 (P): HA 3.970 3.970 4.425 -0.455 RESID 62 (P): C 177.200 177.200 176.577 0.623 RESID 62 (P): CA 64.900 64.900 64.391 0.509 RESID 62 (P): CB 31.100 31.100 32.261 -1.161 RESID 63 (E): N 111.900 111.900 115.239 -3.339 RESID 63 (E): HA 3.940 3.940 4.524 -0.584 RESID 63 (E): C 176.500 176.500 176.335 0.165 RESID 63 (E): CA 58.100 58.100 55.996 2.104 RESID 63 (E): CB 29.200 29.200 29.980 -0.780 RESID 64 (Q): N 117.700 117.700 119.169 -1.469 RESID 64 (Q): HA 4.480 4.480 4.736 -0.256 RESID 64 (Q): C 171.500 171.500 173.658 -2.158 RESID 64 (Q): CA 52.400 52.400 52.827 -0.427 RESID 64 (Q): CB 29.100 29.100 30.449 -1.349 RESID 65 (P): HA 4.550 4.550 4.633 -0.083 RESID 65 (P): C 177.900 177.900 177.153 0.747 RESID 65 (P): CA 63.000 63.000 62.515 0.485 RESID 65 (P): CB 31.700 31.700 31.962 -0.261 RESID 66 (Q): N 119.700 119.700 122.349 -2.649 RESID 66 (Q): HA 4.500 4.500 4.041 0.459 RESID 66 (Q): C 174.400 174.400 176.156 -1.756 RESID 66 (Q): CA 54.600 54.600 57.666 -3.066 RESID 66 (Q): CB 29.100 29.100 28.728 0.372 RESID 67 (C): N 116.700 116.700 114.813 1.887 RESID 67 (C): HA 4.700 4.700 4.603 0.097 RESID 67 (C): C 176.500 176.500 174.319 2.181 RESID 67 (C): CA 58.700 58.700 56.947 1.753 RESID 67 (C): CB 32.800 32.800 29.157 3.643 RESID 68 (G): C 176.500 176.500 175.147 1.353 RESID 68 (G): CA 45.900 45.900 45.916 -0.016 RESID 69 (F): N 125.800 125.800 115.555 10.245 RESID 69 (F): HA 4.710 4.710 4.029 0.681 RESID 69 (F): C 178.300 178.300 176.540 1.760 RESID 69 (F): CA 59.900 59.900 59.366 0.534 RESID 69 (F): CB 37.900 37.900 37.611 0.289 RESID 70 (S): N 124.200 124.200 115.580 8.620 RESID 70 (S): HA 3.980 3.980 4.216 -0.236 RESID 70 (S): CA 63.800 63.800 61.826 1.974 RESID 70 (S): CB 62.000 62.000 63.299 -1.299 RESID 71 (N): N 118.500 118.500 120.594 -2.094 RESID 71 (N): HA 4.150 4.150 4.511 -0.361 RESID 71 (N): C 175.800 175.800 176.512 -0.712 RESID 71 (N): CA 56.400 56.400 55.492 0.908 RESID 71 (N): CB 38.800 38.800 38.030 0.770 RESID 72 (A): N 119.900 119.900 123.077 -3.177 RESID 72 (A): HA 3.980 3.980 3.971 0.009 RESID 72 (A): C 179.700 179.700 179.445 0.255 RESID 72 (A): CA 54.800 54.800 54.821 -0.021 RESID 72 (A): CB 17.700 17.700 18.046 -0.346 RESID 73 (V): N 115.700 115.700 113.998 1.702 RESID 73 (V): HA 3.340 3.340 3.551 -0.211 RESID 73 (V): C 176.300 176.300 177.297 -0.997 RESID 73 (V): CA 66.200 66.200 65.762 0.438 RESID 73 (V): CB 31.100 31.100 31.530 -0.430 RESID 74 (V): N 118.100 118.100 120.391 -2.291 RESID 74 (V): HA 3.330 3.330 3.623 -0.293 RESID 74 (V): C 178.800 178.800 178.389 0.411 RESID 74 (V): CA 66.100 66.100 65.455 0.645 RESID 74 (V): CB 31.100 31.100 30.915 0.185 RESID 75 (Q): N 119.000 119.000 119.671 -0.671 RESID 75 (Q): HA 3.910 3.910 4.000 -0.090 RESID 75 (Q): C 178.500 178.500 178.934 -0.434 RESID 75 (Q): CA 57.900 57.900 59.093 -1.193 RESID 75 (Q): CB 27.100 27.100 28.393 -1.293 RESID 76 (I): N 120.600 120.600 120.382 0.218 RESID 76 (I): HA 3.320 3.320 3.527 -0.207 RESID 76 (I): C 177.600 177.600 178.388 -0.788 RESID 76 (I): CA 64.700 64.700 65.347 -0.646 RESID 76 (I): CB 36.900 36.900 37.617 -0.717 RESID 77 (L): N 117.800 117.800 120.197 -2.397 RESID 77 (L): HA 3.730 3.730 3.950 -0.220 RESID 77 (L): C 178.400 178.400 179.050 -0.650 RESID 77 (L): CA 58.100 58.100 58.542 -0.443 RESID 77 (L): CB 39.400 39.400 41.523 -2.123 RESID 78 (R): N 118.800 118.800 119.287 -0.487 RESID 78 (R): HA 4.080 4.080 4.268 -0.188 RESID 78 (R): C 180.800 180.800 179.408 1.392 RESID 78 (R): CA 58.900 58.900 59.092 -0.192 RESID 78 (R): CB 29.300 29.300 29.753 -0.453 RESID 79 (L): N 123.200 123.200 120.449 2.751 RESID 79 (L): HA 3.890 3.890 4.014 -0.124 RESID 79 (L): C 178.200 178.200 177.295 0.905 RESID 79 (L): CA 57.500 57.500 57.248 0.252 RESID 79 (L): CB 41.500 41.500 41.938 -0.438 RESID 80 (H): N 112.200 112.200 113.546 -1.346 RESID 80 (H): HA 4.100 4.100 4.543 -0.443 RESID 80 (H): C 176.000 176.000 176.679 -0.679 RESID 80 (H): CA 58.000 58.000 57.363 0.637 RESID 80 (H): CB 31.700 31.700 30.242 1.458 RESID 81 (G): N 111.700 111.700 108.310 3.390 RESID 81 (G): C 174.000 174.000 174.019 -0.019 RESID 81 (G): CA 45.600 45.600 45.709 -0.109 RESID 82 (V): N 120.400 120.400 121.780 -1.380 RESID 82 (V): HA 3.810 3.810 4.371 -0.561 RESID 82 (V): C 174.800 174.800 175.560 -0.760 RESID 82 (V): CA 62.200 62.200 61.718 0.482 RESID 82 (V): CB 29.700 29.700 32.222 -2.522 RESID 83 (R): N 126.600 126.600 124.056 2.544 RESID 83 (R): HA 4.360 4.360 4.489 -0.129 RESID 83 (R): C 176.000 176.000 175.477 0.523 RESID 83 (R): CA 55.600 55.600 55.220 0.380 RESID 83 (R): CB 31.100 31.100 30.380 0.720 RESID 84 (D): N 118.400 118.400 118.050 0.350 RESID 84 (D): HA 4.550 4.550 4.527 0.023 RESID 84 (D): C 174.200 174.200 175.075 -0.875 RESID 84 (D): CA 53.000 53.000 53.653 -0.653 RESID 84 (D): CB 40.000 40.000 40.850 -0.850 RESID 85 (Y): N 116.200 116.200 117.136 -0.936 RESID 85 (Y): HA 4.750 4.750 5.007 -0.257 RESID 85 (Y): C 173.100 173.100 175.638 -2.538 RESID 85 (Y): CA 55.000 55.000 56.148 -1.149 RESID 85 (Y): CB 39.200 39.200 38.937 0.263 RESID 86 (A): N 125.000 125.000 123.563 1.437 RESID 86 (A): HA 4.220 4.220 4.581 -0.361 RESID 86 (A): C 174.300 174.300 175.853 -1.553 RESID 86 (A): CA 50.800 50.800 50.748 0.052 RESID 86 (A): CB 20.400 20.400 20.103 0.297 RESID 87 (A): N 124.400 124.400 129.618 -5.218 RESID 87 (A): HA 5.170 5.170 4.513 0.657 RESID 87 (A): C 175.400 175.400 176.188 -0.788 RESID 87 (A): CA 48.900 48.900 50.993 -2.093 RESID 87 (A): CB 21.400 21.400 18.790 2.610 RESID 88 (Y): N 121.100 121.100 124.203 -3.103 RESID 88 (Y): HA 4.490 4.490 4.231 0.259 RESID 88 (Y): C 174.100 174.100 174.919 -0.819 RESID 88 (Y): CA 56.900 56.900 59.048 -2.148 RESID 88 (Y): CB 40.200 40.200 39.121 1.079 RESID 89 (N): N 122.300 122.300 123.445 -1.145 RESID 89 (N): HA 5.190 5.190 5.212 -0.022 RESID 89 (N): C 178.000 178.000 176.196 1.804 RESID 89 (N): CA 50.800 50.800 52.776 -1.976 RESID 89 (N): CB 38.000 38.000 38.838 -0.838 RESID 90 (V): N 117.900 117.900 121.285 -3.385 RESID 90 (V): HA 4.180 4.180 4.099 0.081 RESID 90 (V): C 176.700 176.700 176.576 0.124 RESID 90 (V): CA 62.200 62.200 63.841 -1.641 RESID 90 (V): CB 30.500 30.500 31.638 -1.138 RESID 91 (L): N 118.900 118.900 121.135 -2.235 RESID 91 (L): HA 4.060 4.060 3.930 0.130 RESID 91 (L): C 177.500 177.500 178.706 -1.206 RESID 91 (L): CA 56.000 56.000 57.472 -1.472 RESID 91 (L): CB 40.400 40.400 41.277 -0.877 RESID 92 (D): N 115.500 115.500 118.215 -2.715 RESID 92 (D): HA 4.670 4.670 4.557 0.113 RESID 92 (D): C 175.500 175.500 176.255 -0.755 RESID 92 (D): CA 54.100 54.100 56.132 -2.032 RESID 92 (D): CB 41.000 41.000 41.720 -0.720 RESID 93 (D): N 115.000 115.000 118.580 -3.580 RESID 93 (D): HA 5.030 5.030 5.206 -0.176 RESID 93 (D): C 172.800 172.800 174.937 -2.137 RESID 93 (D): CA 50.500 50.500 51.521 -1.021 RESID 93 (D): CB 41.900 41.900 43.051 -1.151 RESID 94 (P): HA 4.270 4.270 4.370 -0.100 RESID 94 (P): C 179.300 179.300 178.523 0.777 RESID 94 (P): CA 64.100 64.100 65.085 -0.985 RESID 94 (P): CB 31.800 31.800 32.455 -0.655 RESID 95 (E): N 118.600 118.600 118.999 -0.399 RESID 95 (E): HA 4.040 4.040 4.042 -0.002 RESID 95 (E): C 179.500 179.500 178.956 0.544 RESID 95 (E): CA 58.600 58.600 59.915 -1.315 RESID 95 (E): CB 28.600 28.600 28.478 0.122 RESID 96 (L): N 123.800 123.800 120.016 3.784 RESID 96 (L): HA 3.890 3.890 4.035 -0.145 RESID 96 (L): C 177.200 177.200 178.935 -1.735 RESID 96 (L): CA 57.100 57.100 57.853 -0.753 RESID 96 (L): CB 41.300 41.300 41.854 -0.554 RESID 97 (R): N 117.900 117.900 119.160 -1.260 RESID 97 (R): HA 3.540 3.540 3.844 -0.304 RESID 97 (R): C 176.400 176.400 178.408 -2.008 RESID 97 (R): CA 59.900 59.900 60.141 -0.240 RESID 97 (R): CB 30.400 30.400 30.213 0.187 RESID 98 (Q): N 114.400 114.400 118.358 -3.958 RESID 98 (Q): HA 3.820 3.820 4.094 -0.274 RESID 98 (Q): C 177.500 177.500 178.345 -0.845 RESID 98 (Q): CA 56.900 56.900 58.835 -1.935 RESID 98 (Q): CB 28.000 28.000 28.577 -0.577 RESID 99 (G): N 107.700 107.700 108.315 -0.615 RESID 99 (G): C 176.700 176.700 176.123 0.577 RESID 99 (G): CA 46.500 46.500 47.334 -0.834 RESID 100 (I): N 120.900 120.900 122.247 -1.347 RESID 100 (I): HA 3.980 3.980 3.811 0.169 RESID 100 (I): C 176.800 176.800 177.691 -0.891 RESID 100 (I): CA 60.500 60.500 61.081 -0.581 RESID 100 (I): CB 37.500 37.500 37.937 -0.437 RESID 101 (K): N 124.600 124.600 121.177 3.423 RESID 101 (K): HA 4.080 4.080 4.148 -0.068 RESID 101 (K): C 178.900 178.900 178.647 0.253 RESID 101 (K): CA 58.700 58.700 60.048 -1.348 RESID 101 (K): CB 31.800 31.800 32.185 -0.385 RESID 102 (D): N 118.700 118.700 119.093 -0.393 RESID 102 (D): HA 4.250 4.250 4.421 -0.171 RESID 102 (D): C 177.700 177.700 178.913 -1.213 RESID 102 (D): CA 56.200 56.200 57.309 -1.109 RESID 102 (D): CB 39.700 39.700 41.196 -1.496 RESID 103 (Y): N 120.300 120.300 120.998 -0.698 RESID 103 (Y): HA 4.060 4.060 4.206 -0.146 RESID 103 (Y): C 176.600 176.600 177.012 -0.412 RESID 103 (Y): CA 60.500 60.500 61.091 -0.591 RESID 103 (Y): CB 39.900 39.900 38.667 1.233 RESID 104 (S): N 110.900 110.900 112.126 -1.226 RESID 104 (S): HA 3.900 3.900 4.394 -0.494 RESID 104 (S): C 174.600 174.600 173.570 1.030 RESID 104 (S): CA 57.700 57.700 58.559 -0.859 RESID 104 (S): CB 63.900 63.900 63.937 -0.037 RESID 105 (N): N 117.900 117.900 116.790 1.110 RESID 105 (N): HA 4.200 4.200 4.494 -0.294 RESID 105 (N): C 173.200 173.200 174.571 -1.371 RESID 105 (N): CA 53.800 53.800 54.917 -1.117 RESID 105 (N): CB 37.200 37.200 38.243 -1.043 RESID 106 (W): N 120.600 120.600 118.288 2.312 RESID 106 (W): HA 5.080 5.080 5.076 0.004 RESID 106 (W): C 175.400 175.400 174.663 0.737 RESID 106 (W): CA 53.500 53.500 55.219 -1.719 RESID 106 (W): CB 31.000 31.000 31.528 -0.528 RESID 107 (P): HA 4.170 4.170 4.395 -0.225 RESID 107 (P): C 175.900 175.900 177.412 -1.512 RESID 107 (P): CA 63.700 63.700 65.450 -1.750 RESID 107 (P): CB 31.600 31.600 31.946 -0.346 RESID 108 (T): N 110.500 110.500 107.967 2.533 RESID 108 (T): HA 4.300 4.300 4.455 -0.155 RESID 108 (T): C 171.400 171.400 174.308 -2.908 RESID 108 (T): CA 60.400 60.400 61.857 -1.457 RESID 108 (T): CB 70.400 70.400 69.601 0.799 RESID 109 (I): N 123.100 123.100 118.021 5.079 RESID 109 (I): HA 4.260 4.260 4.607 -0.347 RESID 109 (I): C 175.000 175.000 173.597 1.403 RESID 109 (I): CA 55.900 55.900 57.892 -1.992 RESID 109 (I): CB 40.100 40.100 38.838 1.262 RESID 110 (P): HA 5.340 5.340 5.036 0.304 RESID 110 (P): C 175.600 175.600 175.699 -0.099 RESID 110 (P): CA 61.500 61.500 62.063 -0.563 RESID 110 (P): CB 37.500 37.500 33.216 4.284 RESID 111 (Q): N 114.700 114.700 116.643 -1.943 RESID 111 (Q): HA 4.930 4.930 4.869 0.061 RESID 111 (Q): C 174.100 174.100 174.474 -0.374 RESID 111 (Q): CA 55.400 55.400 55.006 0.394 RESID 111 (Q): CB 33.900 33.900 33.142 0.758 RESID 112 (V): N 121.000 121.000 118.938 2.062 RESID 112 (V): HA 4.780 4.780 5.332 -0.552 RESID 112 (V): C 172.300 172.300 173.933 -1.633 RESID 112 (V): CA 61.200 61.200 59.695 1.505 RESID 112 (V): CB 33.500 33.500 35.728 -2.228 RESID 113 (Y): N 128.400 128.400 122.772 5.628 RESID 113 (Y): HA 4.970 4.970 5.057 -0.087 RESID 113 (Y): C 173.800 173.800 174.509 -0.709 RESID 113 (Y): CA 56.700 56.700 56.670 0.030 RESID 113 (Y): CB 41.000 41.000 41.557 -0.557 RESID 114 (L): N 117.900 117.900 123.181 -5.281 RESID 114 (L): HA 5.330 5.330 5.218 0.112 RESID 114 (L): C 178.300 178.300 177.607 0.693 RESID 114 (L): CA 52.100 52.100 53.687 -1.587 RESID 114 (L): CB 43.300 43.300 43.365 -0.065 RESID 115 (N): N 125.000 125.000 124.329 0.671 RESID 115 (N): HA 4.500 4.500 4.437 0.063 RESID 115 (N): C 175.500 175.500 175.506 -0.006 RESID 115 (N): CA 52.700 52.700 54.389 -1.689 RESID 115 (N): CB 38.700 38.700 37.886 0.814 RESID 116 (G): N 105.000 105.000 102.650 2.350 RESID 116 (G): C 172.900 172.900 173.859 -0.959 RESID 116 (G): CA 45.100 45.100 45.761 -0.661 RESID 117 (E): N 118.900 118.900 120.426 -1.526 RESID 117 (E): HA 4.750 4.750 4.833 -0.083 RESID 117 (E): C 174.700 174.700 175.464 -0.764 RESID 117 (E): CA 54.000 54.000 54.338 -0.338 RESID 117 (E): CB 31.600 31.600 32.377 -0.777 RESID 118 (F): N 124.400 124.400 123.744 0.656 RESID 118 (F): HA 3.190 3.190 4.073 -0.883 RESID 118 (F): C 175.500 175.500 175.493 0.007 RESID 118 (F): CA 57.500 57.500 58.827 -1.327 RESID 118 (F): CB 38.100 38.100 39.656 -1.556 RESID 119 (V): N 126.900 126.900 121.438 5.462 RESID 119 (V): HA 3.710 3.710 4.168 -0.458 RESID 119 (V): C 174.200 174.200 174.908 -0.708 RESID 119 (V): CA 61.900 61.900 61.627 0.273 RESID 119 (V): CB 32.400 32.400 33.013 -0.613 RESID 120 (G): N 101.400 101.400 106.788 -5.388 RESID 120 (G): CA 44.100 44.100 44.066 0.034 RESID 121 (G): N 106.300 106.300 105.934 0.366 RESID 121 (G): C 173.100 173.100 175.165 -2.065 RESID 121 (G): CA 43.200 43.200 44.398 -1.198 RESID 122 (C): N 119.400 119.400 119.332 0.068 RESID 122 (C): HA 3.660 3.660 3.955 -0.295 RESID 122 (C): C 174.800 174.800 176.148 -1.348 RESID 122 (C): CA 61.800 61.800 61.701 0.099 RESID 122 (C): CB 26.600 26.600 26.459 0.141 RESID 123 (D): N 117.700 117.700 119.329 -1.629 RESID 123 (D): HA 4.240 4.240 4.362 -0.122 RESID 123 (D): C 179.100 179.100 177.421 1.679 RESID 123 (D): CA 57.700 57.700 56.808 0.892 RESID 123 (D): CB 39.200 39.200 40.853 -1.653 RESID 124 (I): N 120.700 120.700 118.785 1.915 RESID 124 (I): HA 3.720 3.720 3.866 -0.146 RESID 124 (I): C 177.200 177.200 177.557 -0.357 RESID 124 (I): CA 63.100 63.100 63.739 -0.639 RESID 124 (I): CB 37.000 37.000 38.295 -1.295 RESID 125 (L): N 122.000 122.000 121.989 0.011 RESID 125 (L): HA 3.830 3.830 3.903 -0.073 RESID 125 (L): C 178.800 178.800 178.448 0.352 RESID 125 (L): CA 57.400 57.400 58.477 -1.077 RESID 125 (L): CB 40.800 40.800 41.657 -0.857 RESID 126 (L): N 118.200 118.200 115.853 2.347 RESID 126 (L): HA 3.960 3.960 4.026 -0.066 RESID 126 (L): C 179.100 179.100 178.337 0.763 RESID 126 (L): CA 57.800 57.800 56.964 0.836 RESID 126 (L): CB 40.800 40.800 40.855 -0.055 RESID 127 (Q): N 119.900 119.900 117.739 2.161 RESID 127 (Q): HA 3.970 3.970 4.231 -0.261 RESID 127 (Q): C 178.200 178.200 178.272 -0.072 RESID 127 (Q): CA 59.000 59.000 57.821 1.179 RESID 127 (Q): CB 27.900 27.900 28.997 -1.097 RESID 128 (M): N 117.500 117.500 118.973 -1.473 RESID 128 (M): HA 4.360 4.360 4.042 0.318 RESID 128 (M): C 179.600 179.600 178.667 0.933 RESID 128 (M): CA 57.800 57.800 59.148 -1.348 RESID 128 (M): CB 33.500 33.500 32.326 1.174 RESID 129 (H): N 122.300 122.300 119.534 2.766 RESID 129 (H): HA 4.350 4.350 4.314 0.036 RESID 129 (H): C 177.000 177.000 177.701 -0.701 RESID 129 (H): CA 59.200 59.200 60.090 -0.890 RESID 129 (H): CB 31.100 31.100 29.709 1.391 RESID 130 (Q): N 116.700 116.700 117.051 -0.351 RESID 130 (Q): HA 3.760 3.760 4.077 -0.317 RESID 130 (Q): C 177.600 177.600 177.862 -0.262 RESID 130 (Q): CA 57.800 57.800 57.389 0.411 RESID 130 (Q): CB 28.300 28.300 29.192 -0.892 RESID 131 (N): N 114.200 114.200 117.727 -3.527 RESID 131 (N): HA 4.620 4.620 4.602 0.018 RESID 131 (N): C 176.600 176.600 176.284 0.316 RESID 131 (N): CA 52.300 52.300 53.619 -1.319 RESID 131 (N): CB 38.000 38.000 39.178 -1.178 RESID 132 (G): N 106.600 106.600 106.085 0.515 RESID 132 (G): C 175.300 175.300 174.949 0.351 RESID 132 (G): CA 45.200 45.200 45.256 -0.056 RESID 133 (D): N 122.900 122.900 121.599 1.301 RESID 133 (D): HA 4.370 4.370 4.619 -0.249 RESID 133 (D): C 178.700 178.700 177.819 0.881 RESID 133 (D): CA 56.700 56.700 56.520 0.180 RESID 133 (D): CB 40.000 40.000 40.654 -0.654 RESID 134 (L): N 118.900 118.900 119.613 -0.713 RESID 134 (L): HA 3.780 3.780 4.002 -0.222 RESID 134 (L): C 177.300 177.300 177.897 -0.597 RESID 134 (L): CA 57.300 57.300 57.613 -0.313 RESID 134 (L): CB 40.000 40.000 41.570 -1.570 RESID 135 (V): N 116.600 116.600 117.858 -1.258 RESID 135 (V): HA 3.400 3.400 3.667 -0.267 RESID 135 (V): C 178.300 178.300 178.335 -0.035 RESID 135 (V): CA 66.800 66.800 65.568 1.232 RESID 135 (V): CB 31.200 31.200 30.427 0.773 RESID 136 (E): N 118.600 118.600 119.783 -1.183 RESID 136 (E): HA 4.020 4.020 4.060 -0.040 RESID 136 (E): C 178.800 178.800 179.049 -0.249 RESID 136 (E): CA 58.000 58.000 59.243 -1.243 RESID 136 (E): CB 28.500 28.500 28.742 -0.242 RESID 137 (E): N 119.500 119.500 120.494 -0.994 RESID 137 (E): HA 3.890 3.890 4.115 -0.225 RESID 137 (E): C 179.500 179.500 179.307 0.193 RESID 137 (E): CA 58.000 58.000 58.770 -0.770 RESID 137 (E): CB 28.600 28.600 29.274 -0.674 RESID 138 (L): N 117.400 117.400 120.003 -2.603 RESID 138 (L): HA 3.890 3.890 3.994 -0.104 RESID 138 (L): C 179.200 179.200 178.705 0.495 RESID 138 (L): CA 57.500 57.500 57.364 0.136 RESID 138 (L): CB 39.300 39.300 41.940 -2.640 RESID 139 (K): N 121.100 121.100 119.648 1.452 RESID 139 (K): HA 3.850 3.850 3.948 -0.098 RESID 139 (K): C 180.900 180.900 179.244 1.656 RESID 139 (K): CA 59.600 59.600 59.494 0.106 RESID 139 (K): CB 31.800 31.800 32.302 -0.502 RESID 140 (K): N 119.800 119.800 118.555 1.245 RESID 140 (K): HA 3.940 3.940 4.073 -0.133 RESID 140 (K): C 177.600 177.600 178.074 -0.474 RESID 140 (K): CA 58.700 58.700 58.690 0.010 RESID 140 (K): CB 31.900 31.900 32.383 -0.483 RESID 141 (L): N 116.600 116.600 119.407 -2.807 RESID 141 (L): HA 4.320 4.320 4.321 -0.001 RESID 141 (L): C 176.400 176.400 177.943 -1.543 RESID 141 (L): CA 53.600 53.600 55.485 -1.885 RESID 141 (L): CB 42.000 42.000 41.909 0.091 RESID 142 (G): N 107.200 107.200 107.336 -0.136 RESID 142 (G): C 173.900 173.900 174.598 -0.698 RESID 142 (G): CA 45.000 45.000 45.644 -0.644 RESID 143 (I): N 121.600 121.600 120.294 1.306 RESID 143 (I): HA 4.020 4.020 4.024 -0.004 RESID 143 (I): C 173.900 173.900 175.513 -1.613 RESID 143 (I): CA 60.000 60.000 61.427 -1.427 RESID 143 (I): CB 38.700 38.700 38.861 -0.161 RESID 144 (H): N 128.000 128.000 125.549 2.451 RESID 144 (H): HA 4.340 4.340 4.660 -0.320 RESID 144 (H): C 173.800 173.800 174.731 -0.931 RESID 144 (H): CA 54.300 54.300 55.486 -1.186 RESID 144 (H): CB 28.600 28.600 30.314 -1.714 RESID 145 (S): N 121.400 121.400 123.254 -1.854 RESID 145 (S): HA 4.470 4.470 4.581 -0.111 RESID 145 (S): CA 57.800 57.800 58.367 -0.567 RESID 145 (S): CB 62.200 62.200 64.069 -1.869 RESID 146 (A): N 130.100 130.100 130.816 -0.716 RESID 146 (A): HA 4.180 4.180 4.364 -0.184 RESID 146 (A): C 178.100 178.100 178.585 -0.485 RESID 146 (A): CA 52.900 52.900 53.718 -0.818 RESID 146 (A): CB 17.700 17.700 19.127 -1.427 RESID 147 (L): N 117.800 117.800 118.136 -0.336 RESID 147 (L): HA 4.060 4.060 4.061 -0.001 RESID 147 (L): C 177.700 177.700 179.054 -1.354 RESID 147 (L): CA 55.100 55.100 56.764 -1.664 RESID 147 (L): CB 40.400 40.400 41.572 -1.171 RESID 148 (L): N 120.100 120.100 120.041 0.059 RESID 148 (L): HA 4.180 4.180 4.014 0.166 RESID 148 (L): C 176.500 176.500 178.088 -1.588 RESID 148 (L): CA 54.700 54.700 57.758 -3.058 RESID 148 (L): CB 42.000 42.000 41.164 0.835 RESID 149 (D): N 121.900 121.900 116.225 5.675 RESID 149 (D): HA 4.600 4.600 4.771 -0.171 RESID 149 (D): C 174.800 174.800 175.466 -0.666 RESID 149 (D): CA 53.900 53.900 53.593 0.307 RESID 149 (D): CB 40.600 40.600 41.367 -0.767 N HA C CA CB H RESID 3 (F): -0.598 -0.050 0.200 -0.579 -1.021 ----- RESID 4 (T): 0.681 -0.376 0.070 0.217 -2.084 ----- RESID 36 (A): 1.197 -0.176 0.417 0.020 -0.560 ----- RESID 37 (G): -0.890 ----- 0.672 0.611 ----- ----- RESID 38 (G): 1.663 ----- 0.643 0.902 ----- ----- RESID 39 (G): 0.911 ----- -1.437 -0.553 ----- ----- RESID 40 (G): -5.001 ----- -0.560 -0.782 ----- ----- RESID 41 (S): -1.446 -0.163 -0.330 0.393 -1.206 ----- RESID 42 (A): -3.123 -0.103 -0.327 -0.394 -0.831 ----- RESID 43 (E): 0.239 -0.027 1.414 0.424 0.519 ----- RESID 44 (Q): -0.734 -0.173 0.117 -0.099 -0.799 ----- RESID 45 (L): 0.786 -0.202 -1.505 -1.819 -1.232 ----- RESID 46 (D): -1.276 -0.306 -1.180 -0.792 0.844 ----- RESID 47 (A): -5.161 -0.316 1.057 -0.525 -1.230 ----- RESID 48 (L): -1.776 -0.195 0.771 -0.073 -0.718 ----- RESID 49 (V): -3.211 0.070 -1.457 -1.282 0.504 ----- RESID 50 (K): -3.837 -0.250 0.700 0.283 0.550 ----- RESID 51 (K): -0.060 -0.292 -1.565 0.158 -0.637 ----- RESID 52 (D): -3.038 0.112 -0.717 -0.765 1.829 ----- RESID 53 (K): 0.827 -0.384 -0.376 2.803 -0.323 ----- RESID 54 (V): -1.510 -0.282 -0.475 -0.187 -0.723 ----- RESID 55 (V): -1.035 0.288 -0.675 -0.776 2.785 ----- RESID 56 (V): -7.310 0.584 -1.175 -2.991 0.543 ----- RESID 57 (F): -1.981 0.094 0.787 -0.843 -0.112 ----- RESID 58 (L): 0.446 -0.357 -0.386 -0.222 -0.354 ----- RESID 59 (K): -3.177 0.023 -0.675 -0.332 0.998 ----- RESID 60 (G): 4.723 ----- -2.509 -1.879 ----- ----- RESID 61 (T): -3.312 -0.142 -0.563 -2.818 -1.201 ----- RESID 62 (P): ----- -0.455 0.623 0.509 -1.161 ----- RESID 63 (E): -3.339 -0.584 0.165 2.104 -0.780 ----- RESID 64 (Q): -1.469 -0.256 -2.158 -0.427 -1.349 ----- RESID 65 (P): ----- -0.083 0.747 0.485 -0.261 ----- RESID 66 (Q): -2.649 0.459 -1.756 -3.066 0.372 ----- RESID 67 (C): 1.887 0.097 2.181 1.753 3.643 ----- RESID 68 (G): ----- ----- 1.353 -0.016 ----- ----- RESID 69 (F): 10.245 0.681 1.760 0.534 0.289 ----- RESID 70 (S): 8.620 -0.236 ----- 1.974 -1.299 ----- RESID 71 (N): -2.094 -0.361 -0.712 0.908 0.770 ----- RESID 72 (A): -3.177 0.009 0.255 -0.021 -0.346 ----- RESID 73 (V): 1.702 -0.211 -0.997 0.438 -0.430 ----- RESID 74 (V): -2.291 -0.293 0.411 0.645 0.185 ----- RESID 75 (Q): -0.671 -0.090 -0.434 -1.193 -1.293 ----- RESID 76 (I): 0.218 -0.207 -0.788 -0.646 -0.717 ----- RESID 77 (L): -2.397 -0.220 -0.650 -0.443 -2.123 ----- RESID 78 (R): -0.487 -0.188 1.392 -0.192 -0.453 ----- RESID 79 (L): 2.751 -0.124 0.905 0.252 -0.438 ----- RESID 80 (H): -1.346 -0.443 -0.679 0.637 1.458 ----- RESID 81 (G): 3.390 ----- -0.019 -0.109 ----- ----- RESID 82 (V): -1.380 -0.561 -0.760 0.482 -2.522 ----- RESID 83 (R): 2.544 -0.129 0.523 0.380 0.720 ----- RESID 84 (D): 0.350 0.023 -0.875 -0.653 -0.850 ----- RESID 85 (Y): -0.936 -0.257 -2.538 -1.149 0.263 ----- RESID 86 (A): 1.437 -0.361 -1.553 0.052 0.297 ----- RESID 87 (A): -5.218 0.657 -0.788 -2.093 2.610 ----- RESID 88 (Y): -3.103 0.259 -0.819 -2.148 1.079 ----- RESID 89 (N): -1.145 -0.022 1.804 -1.976 -0.838 ----- RESID 90 (V): -3.385 0.081 0.124 -1.641 -1.138 ----- RESID 91 (L): -2.235 0.130 -1.206 -1.472 -0.877 ----- RESID 92 (D): -2.715 0.113 -0.755 -2.032 -0.720 ----- RESID 93 (D): -3.580 -0.176 -2.137 -1.021 -1.151 ----- RESID 94 (P): ----- -0.100 0.777 -0.985 -0.655 ----- RESID 95 (E): -0.399 -0.002 0.544 -1.315 0.122 ----- RESID 96 (L): 3.784 -0.145 -1.735 -0.753 -0.554 ----- RESID 97 (R): -1.260 -0.304 -2.008 -0.240 0.187 ----- RESID 98 (Q): -3.958 -0.274 -0.845 -1.935 -0.577 ----- RESID 99 (G): -0.615 ----- 0.577 -0.834 ----- ----- RESID 100 (I): -1.347 0.169 -0.891 -0.581 -0.437 ----- RESID 101 (K): 3.423 -0.068 0.253 -1.348 -0.385 ----- RESID 102 (D): -0.393 -0.171 -1.213 -1.109 -1.496 ----- RESID 103 (Y): -0.698 -0.146 -0.412 -0.591 1.233 ----- RESID 104 (S): -1.226 -0.494 1.030 -0.859 -0.037 ----- RESID 105 (N): 1.110 -0.294 -1.371 -1.117 -1.043 ----- RESID 106 (W): 2.312 0.004 0.737 -1.719 -0.528 ----- RESID 107 (P): ----- -0.225 -1.512 -1.750 -0.346 ----- RESID 108 (T): 2.533 -0.155 -2.908 -1.457 0.799 ----- RESID 109 (I): 5.079 -0.347 1.403 -1.992 1.262 ----- RESID 110 (P): ----- 0.304 -0.099 -0.563 4.284 ----- RESID 111 (Q): -1.943 0.061 -0.374 0.394 0.758 ----- RESID 112 (V): 2.062 -0.552 -1.633 1.505 -2.228 ----- RESID 113 (Y): 5.628 -0.087 -0.709 0.030 -0.557 ----- RESID 114 (L): -5.281 0.112 0.693 -1.587 -0.065 ----- RESID 115 (N): 0.671 0.063 -0.006 -1.689 0.814 ----- RESID 116 (G): 2.350 ----- -0.959 -0.661 ----- ----- RESID 117 (E): -1.526 -0.083 -0.764 -0.338 -0.777 ----- RESID 118 (F): 0.656 -0.883 0.007 -1.327 -1.556 ----- RESID 119 (V): 5.462 -0.458 -0.708 0.273 -0.613 ----- RESID 120 (G): -5.388 ----- ----- 0.034 ----- ----- RESID 121 (G): 0.366 ----- -2.065 -1.198 ----- ----- RESID 122 (C): 0.068 -0.295 -1.348 0.099 0.141 ----- RESID 123 (D): -1.629 -0.122 1.679 0.892 -1.653 ----- RESID 124 (I): 1.915 -0.146 -0.357 -0.639 -1.295 ----- RESID 125 (L): 0.011 -0.073 0.352 -1.077 -0.857 ----- RESID 126 (L): 2.347 -0.066 0.763 0.836 -0.055 ----- RESID 127 (Q): 2.161 -0.261 -0.072 1.179 -1.097 ----- RESID 128 (M): -1.473 0.318 0.933 -1.348 1.174 ----- RESID 129 (H): 2.766 0.036 -0.701 -0.890 1.391 ----- RESID 130 (Q): -0.351 -0.317 -0.262 0.411 -0.892 ----- RESID 131 (N): -3.527 0.018 0.316 -1.319 -1.178 ----- RESID 132 (G): 0.515 ----- 0.351 -0.056 ----- ----- RESID 133 (D): 1.301 -0.249 0.881 0.180 -0.654 ----- RESID 134 (L): -0.713 -0.222 -0.597 -0.313 -1.570 ----- RESID 135 (V): -1.258 -0.267 -0.035 1.232 0.773 ----- RESID 136 (E): -1.183 -0.040 -0.249 -1.243 -0.242 ----- RESID 137 (E): -0.994 -0.225 0.193 -0.770 -0.674 ----- RESID 138 (L): -2.603 -0.104 0.495 0.136 -2.640 ----- RESID 139 (K): 1.452 -0.098 1.656 0.106 -0.502 ----- RESID 140 (K): 1.245 -0.133 -0.474 0.010 -0.483 ----- RESID 141 (L): -2.807 -0.001 -1.543 -1.885 0.091 ----- RESID 142 (G): -0.136 ----- -0.698 -0.644 ----- ----- RESID 143 (I): 1.306 -0.004 -1.613 -1.427 -0.161 ----- RESID 144 (H): 2.451 -0.320 -0.931 -1.186 -1.714 ----- RESID 145 (S): -1.854 -0.111 ----- -0.567 -1.869 ----- RESID 146 (A): -0.716 -0.184 -0.485 -0.818 -1.427 ----- RESID 147 (L): -0.336 -0.001 -1.354 -1.664 -1.171 ----- RESID 148 (L): 0.059 0.166 -1.588 -3.058 0.835 ----- RESID 149 (D): 5.675 -0.171 -0.666 0.307 -0.767 ----- DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 110 Average Difference: 0.294 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 117 Average Difference: 0.104 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 114 Average Difference: 0.310 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 117 Average Difference: 0.505 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 104 Average Difference: 0.301 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm