For BMRB entry 25250: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 110.071 0.439 RESID 93 (G): C 173.680 173.680 173.160 0.520 RESID 93 (G): CA 45.150 45.150 44.409 0.741 RESID 93 (G): H 8.410 8.410 8.538 -0.128 RESID 94 (L): N 121.790 121.790 123.388 -1.598 RESID 94 (L): HA 4.360 4.360 4.675 -0.315 RESID 94 (L): C 177.120 177.120 176.674 0.446 RESID 94 (L): CA 54.970 54.970 54.313 0.657 RESID 94 (L): CB 42.380 42.380 43.549 -1.169 RESID 94 (L): H 8.100 8.100 8.357 -0.257 RESID 95 (V): N 123.550 123.550 121.512 2.038 RESID 95 (V): HA 4.380 4.380 4.339 0.041 RESID 95 (V): CA 59.800 59.800 60.758 -0.958 RESID 95 (V): CB 32.550 32.550 31.434 1.116 RESID 95 (V): H 8.200 8.200 8.215 -0.015 RESID 96 (P): HA 4.390 4.390 4.584 -0.194 RESID 96 (P): C 176.840 176.840 176.533 0.307 RESID 96 (P): CA 63.040 63.040 62.595 0.445 RESID 96 (P): CB 32.080 32.080 32.122 -0.042 RESID 97 (R): N 122.000 122.000 121.598 0.402 RESID 97 (R): HA 4.300 4.300 4.458 -0.158 RESID 97 (R): C 176.970 176.970 177.098 -0.128 RESID 97 (R): CA 56.300 56.300 56.056 0.244 RESID 97 (R): CB 30.810 30.810 31.028 -0.218 RESID 97 (R): H 8.490 8.490 8.492 -0.002 RESID 98 (G): N 110.160 110.160 110.303 -0.143 RESID 98 (G): C 173.990 173.990 173.586 0.404 RESID 98 (G): CA 45.140 45.140 44.674 0.466 RESID 98 (G): H 8.460 8.460 8.459 0.001 RESID 99 (S): N 115.360 115.360 115.157 0.203 RESID 99 (S): HA 4.420 4.420 4.609 -0.189 RESID 99 (S): C 174.380 174.380 173.696 0.684 RESID 99 (S): CA 58.240 58.240 57.498 0.742 RESID 99 (S): CB 63.840 63.840 64.710 -0.870 RESID 99 (S): H 8.220 8.220 8.180 0.040 RESID 100 (H): N 120.670 120.670 125.611 -4.941 RESID 100 (H): HA 4.700 4.700 4.668 0.032 RESID 100 (H): C 174.540 174.540 174.192 0.348 RESID 100 (H): CA 55.590 55.590 55.767 -0.177 RESID 100 (H): CB 29.370 29.370 30.494 -1.124 RESID 100 (H): H 8.580 8.580 8.540 0.040 RESID 101 (M): N 121.760 121.760 122.997 -1.237 RESID 101 (M): HA 4.480 4.480 4.550 -0.070 RESID 101 (M): C 175.990 175.990 176.216 -0.226 RESID 101 (M): CA 55.430 55.430 54.044 1.386 RESID 101 (M): CB 32.880 32.880 33.927 -1.047 RESID 101 (M): H 8.360 8.360 8.121 0.239 RESID 102 (S): N 117.190 117.190 117.783 -0.593 RESID 102 (S): HA 4.470 4.470 4.480 -0.010 RESID 102 (S): C 174.070 174.070 174.150 -0.080 RESID 102 (S): CA 58.140 58.140 58.041 0.098 RESID 102 (S): CB 63.790 63.790 62.925 0.865 RESID 102 (S): H 8.400 8.400 8.523 -0.123 RESID 103 (N): N 121.100 121.100 124.082 -2.982 RESID 103 (N): HA 4.710 4.710 4.860 -0.150 RESID 103 (N): C 174.720 174.720 174.119 0.601 RESID 103 (N): CA 53.020 53.020 53.214 -0.194 RESID 103 (N): CB 38.900 38.900 39.884 -0.984 RESID 103 (N): H 8.460 8.460 8.445 0.015 RESID 104 (K): N 122.740 122.740 124.416 -1.676 RESID 104 (K): HA 4.590 4.590 4.929 -0.339 RESID 104 (K): CA 54.190 54.190 54.507 -0.317 RESID 104 (K): CB 32.540 32.540 32.664 -0.124 RESID 104 (K): H 8.270 8.270 8.529 -0.259 RESID 105 (P): HA 4.450 4.450 4.426 0.024 RESID 105 (P): C 176.860 176.860 176.702 0.158 RESID 105 (P): CA 63.010 63.010 63.516 -0.506 RESID 105 (P): CB 32.130 32.130 31.660 0.470 RESID 106 (S): N 116.950 116.950 114.611 2.339 RESID 106 (S): HA 4.440 4.440 4.279 0.161 RESID 106 (S): C 174.080 174.080 173.963 0.117 RESID 106 (S): CA 58.060 58.060 59.042 -0.982 RESID 106 (S): CB 63.990 63.990 62.487 1.503 RESID 106 (S): H 8.460 8.460 8.429 0.031 RESID 107 (K): N 124.140 124.140 121.734 2.406 RESID 107 (K): HA 4.610 4.610 4.555 0.055 RESID 107 (K): CA 54.190 54.190 54.578 -0.388 RESID 107 (K): CB 32.590 32.590 32.663 -0.073 RESID 107 (K): H 8.350 8.350 7.900 0.450 RESID 108 (P): HA 4.410 4.410 4.525 -0.115 RESID 108 (P): C 176.770 176.770 176.497 0.273 RESID 108 (P): CA 62.960 62.960 62.980 -0.021 RESID 108 (P): CB 32.180 32.180 32.178 0.002 RESID 109 (K): N 121.980 121.980 121.116 0.864 RESID 109 (K): HA 4.330 4.330 4.514 -0.184 RESID 109 (K): C 176.780 176.780 175.927 0.853 RESID 109 (K): CA 56.350 56.350 55.523 0.827 RESID 109 (K): CB 32.940 32.940 33.263 -0.323 RESID 109 (K): H 8.520 8.520 8.231 0.289 RESID 110 (T): N 115.200 115.200 116.323 -1.123 RESID 110 (T): HA 4.330 4.330 4.214 0.116 RESID 110 (T): C 173.910 173.910 173.827 0.083 RESID 110 (T): CA 61.620 61.620 63.045 -1.425 RESID 110 (T): CB 69.940 69.940 69.458 0.482 RESID 110 (T): H 8.140 8.140 8.374 -0.234 RESID 111 (N): N 121.260 121.260 121.948 -0.688 RESID 111 (N): HA 4.710 4.710 4.940 -0.230 RESID 111 (N): C 174.990 174.990 173.511 1.479 RESID 111 (N): CA 53.050 53.050 53.451 -0.401 RESID 111 (N): CB 38.680 38.680 40.271 -1.591 RESID 111 (N): H 8.550 8.550 8.554 -0.004 RESID 112 (M): N 121.220 121.220 123.410 -2.190 RESID 112 (M): HA 4.430 4.430 4.493 -0.063 RESID 112 (M): C 175.960 175.960 174.325 1.635 RESID 112 (M): CA 55.430 55.430 55.662 -0.232 RESID 112 (M): CB 32.810 32.810 34.506 -1.696 RESID 112 (M): H 8.340 8.340 8.481 -0.141 RESID 113 (K): N 122.300 122.300 126.036 -3.736 RESID 113 (K): HA 4.240 4.240 4.741 -0.501 RESID 113 (K): C 176.120 176.120 175.365 0.755 RESID 113 (K): CA 56.350 56.350 56.589 -0.239 RESID 113 (K): CB 33.020 33.020 32.224 0.796 RESID 113 (K): H 8.310 8.310 8.569 -0.259 RESID 114 (H): N 120.480 120.480 121.118 -0.638 RESID 114 (H): HA 4.680 4.680 4.667 0.013 RESID 114 (H): C 174.320 174.320 173.412 0.908 RESID 114 (H): CA 55.400 55.400 55.498 -0.098 RESID 114 (H): CB 29.420 29.420 30.679 -1.259 RESID 114 (H): H 8.500 8.500 8.683 -0.183 RESID 115 (V): N 122.560 122.560 122.491 0.069 RESID 115 (V): HA 4.090 4.090 4.281 -0.191 RESID 115 (V): C 175.460 175.460 174.631 0.829 RESID 115 (V): CA 61.980 61.980 62.334 -0.354 RESID 115 (V): CB 32.860 32.860 33.769 -0.909 RESID 115 (V): H 8.160 8.160 8.602 -0.442 RESID 116 (A): N 128.130 128.130 127.773 0.357 RESID 116 (A): HA 4.290 4.290 4.617 -0.327 RESID 116 (A): C 178.010 178.010 176.207 1.803 RESID 116 (A): CA 52.590 52.590 52.174 0.416 RESID 116 (A): CB 19.220 19.220 20.373 -1.153 RESID 116 (A): H 8.460 8.460 8.263 0.197 RESID 117 (G): N 108.640 108.640 107.548 1.092 RESID 117 (G): C 173.850 173.850 174.049 -0.199 RESID 117 (G): CA 45.120 45.120 45.307 -0.188 RESID 117 (G): H 8.380 8.380 10.255 -1.875 RESID 118 (A): N 123.750 123.750 122.752 0.998 RESID 118 (A): HA 4.280 4.280 4.764 -0.484 RESID 118 (A): C 177.620 177.620 177.101 0.519 RESID 118 (A): CA 52.460 52.460 51.825 0.635 RESID 118 (A): CB 19.280 19.280 20.465 -1.185 RESID 118 (A): H 8.140 8.140 8.376 -0.236 RESID 119 (A): N 123.160 123.160 121.830 1.330 RESID 119 (A): HA 4.280 4.280 4.664 -0.384 RESID 119 (A): C 177.550 177.550 176.552 0.998 RESID 119 (A): CA 52.430 52.430 51.949 0.481 RESID 119 (A): CB 19.050 19.050 19.442 -0.392 RESID 119 (A): H 8.290 8.290 8.344 -0.054 RESID 120 (A): N 123.190 123.190 122.836 0.354 RESID 120 (A): HA 4.270 4.270 4.611 -0.341 RESID 120 (A): C 177.490 177.490 175.624 1.866 RESID 120 (A): CA 52.340 52.340 52.097 0.243 RESID 120 (A): CB 19.140 19.140 20.126 -0.986 RESID 120 (A): H 8.190 8.190 8.271 -0.081 RESID 121 (A): N 123.140 123.140 122.784 0.356 RESID 121 (A): HA 4.270 4.270 5.252 -0.982 RESID 121 (A): C 178.170 178.170 177.417 0.753 RESID 121 (A): CA 52.630 52.630 52.153 0.477 RESID 121 (A): CB 19.050 19.050 20.229 -1.179 RESID 121 (A): H 8.220 8.220 10.766 -2.546 RESID 122 (G): N 107.870 107.870 107.706 0.164 RESID 122 (G): C 173.660 173.660 174.441 -0.781 RESID 122 (G): CA 45.130 45.130 45.363 -0.233 RESID 122 (G): H 8.290 8.290 10.395 -2.104 RESID 123 (A): N 123.440 123.440 126.491 -3.051 RESID 123 (A): HA 4.340 4.340 4.667 -0.327 RESID 123 (A): C 177.530 177.530 176.064 1.466 RESID 123 (A): CA 52.300 52.300 51.984 0.316 RESID 123 (A): CB 19.440 19.440 20.912 -1.472 RESID 123 (A): H 8.050 8.050 8.001 0.049 RESID 124 (V): N 119.580 119.580 122.009 -2.429 RESID 124 (V): HA 4.110 4.110 4.590 -0.480 RESID 124 (V): C 176.310 176.310 175.071 1.239 RESID 124 (V): CA 62.180 62.180 61.556 0.624 RESID 124 (V): CB 32.740 32.740 34.349 -1.609 RESID 124 (V): H 8.120 8.120 8.309 -0.189 RESID 125 (V): N 124.550 124.550 124.663 -0.113 RESID 125 (V): HA 4.090 4.090 4.398 -0.308 RESID 125 (V): C 176.620 176.620 176.565 0.055 RESID 125 (V): CA 62.410 62.410 61.876 0.534 RESID 125 (V): CB 32.650 32.650 34.019 -1.369 RESID 125 (V): H 8.260 8.260 8.276 -0.016 RESID 126 (G): N 113.040 113.040 112.498 0.542 RESID 126 (G): C 174.620 174.620 174.860 -0.240 RESID 126 (G): CA 45.260 45.260 45.719 -0.459 RESID 126 (G): H 8.550 8.550 8.721 -0.171 RESID 127 (G): N 108.320 108.320 106.376 1.944 RESID 127 (G): C 174.310 174.310 174.662 -0.352 RESID 127 (G): CA 45.290 45.290 45.174 0.116 RESID 127 (G): H 8.240 8.240 8.101 0.139 RESID 128 (L): N 121.600 121.600 123.780 -2.180 RESID 128 (L): HA 4.330 4.330 4.560 -0.230 RESID 128 (L): C 177.960 177.960 178.523 -0.563 RESID 128 (L): CA 55.000 55.000 55.503 -0.503 RESID 128 (L): CB 42.370 42.370 41.421 0.949 RESID 128 (L): H 8.220 8.220 7.954 0.266 RESID 129 (G): N 109.570 109.570 106.771 2.799 RESID 129 (G): C 174.680 174.680 174.897 -0.217 RESID 129 (G): CA 46.070 46.070 45.687 0.383 RESID 129 (G): H 8.490 8.490 8.472 0.018 RESID 130 (G): N 108.930 108.930 106.896 2.034 RESID 130 (G): C 173.790 173.790 174.302 -0.512 RESID 130 (G): CA 45.090 45.090 45.069 0.021 RESID 130 (G): H 8.310 8.310 8.214 0.096 RESID 131 (Y): N 117.690 117.690 119.323 -1.633 RESID 131 (Y): HA 4.460 4.460 4.651 -0.191 RESID 131 (Y): C 175.500 175.500 175.560 -0.060 RESID 131 (Y): CA 57.990 57.990 56.766 1.224 RESID 131 (Y): CB 39.980 39.980 39.968 0.012 RESID 131 (Y): H 7.770 7.770 7.979 -0.209 RESID 132 (M): N 120.920 120.920 121.921 -1.001 RESID 132 (M): HA 4.520 4.520 4.556 -0.036 RESID 132 (M): C 172.910 172.910 174.400 -1.490 RESID 132 (M): CA 53.730 53.730 55.084 -1.354 RESID 132 (M): CB 34.590 34.590 32.401 2.189 RESID 132 (M): H 9.060 9.060 8.322 0.738 RESID 133 (L): N 121.230 121.230 127.784 -6.554 RESID 133 (L): HA 4.490 4.490 4.949 -0.459 RESID 133 (L): C 178.220 178.220 176.188 2.032 RESID 133 (L): CA 53.370 53.370 54.631 -1.261 RESID 133 (L): CB 43.570 43.570 43.437 0.133 RESID 133 (L): H 8.070 8.070 8.245 -0.175 RESID 134 (G): N 114.740 114.740 113.288 1.452 RESID 134 (G): C 172.560 172.560 173.795 -1.235 RESID 134 (G): CA 44.970 44.970 44.833 0.138 RESID 134 (G): H 9.330 9.330 8.977 0.353 RESID 135 (S): N 112.910 112.910 114.945 -2.035 RESID 135 (S): HA 4.470 4.470 4.438 0.032 RESID 135 (S): C 175.420 175.420 174.046 1.374 RESID 135 (S): CA 58.410 58.410 56.884 1.526 RESID 135 (S): CB 63.990 63.990 65.842 -1.852 RESID 135 (S): H 8.320 8.320 8.130 0.190 RESID 136 (V): N 121.940 121.940 122.280 -0.340 RESID 136 (V): HA 4.060 4.060 3.966 0.094 RESID 136 (V): C 175.950 175.950 176.369 -0.419 RESID 136 (V): CA 63.900 63.900 63.936 -0.036 RESID 136 (V): CB 32.160 32.160 31.294 0.866 RESID 136 (V): H 8.490 8.490 8.482 0.008 RESID 137 (M): N 125.490 125.490 126.535 -1.045 RESID 137 (M): HA 4.800 4.800 4.925 -0.125 RESID 137 (M): C 175.290 175.290 175.488 -0.198 RESID 137 (M): CA 53.640 53.640 54.003 -0.363 RESID 137 (M): CB 36.990 36.990 34.723 2.267 RESID 137 (M): H 8.840 8.840 8.182 0.658 RESID 138 (S): N 116.140 116.140 116.861 -0.721 RESID 138 (S): HA 4.330 4.330 4.427 -0.097 RESID 138 (S): C 174.340 174.340 174.163 0.177 RESID 138 (S): CA 58.700 58.700 58.611 0.089 RESID 138 (S): CB 63.090 63.090 63.475 -0.385 RESID 138 (S): H 8.410 8.410 8.320 0.090 RESID 139 (R): N 125.960 125.960 122.981 2.979 RESID 139 (R): HA 4.420 4.420 4.752 -0.332 RESID 139 (R): CA 54.950 54.950 53.482 1.468 RESID 139 (R): H 8.630 8.630 8.436 0.194 RESID 140 (P): HA 4.370 4.370 4.528 -0.158 RESID 140 (P): C 176.060 176.060 177.005 -0.945 RESID 140 (P): CA 62.450 62.450 62.400 0.050 RESID 140 (P): CB 32.250 32.250 32.389 -0.139 RESID 141 (L): N 125.110 125.110 121.235 3.875 RESID 141 (L): HA 4.570 4.570 4.551 0.019 RESID 141 (L): C 175.950 175.950 176.399 -0.449 RESID 141 (L): CA 54.370 54.370 55.469 -1.099 RESID 141 (L): CB 40.290 40.290 42.467 -2.177 RESID 141 (L): H 8.660 8.660 8.071 0.589 RESID 142 (I): N 122.550 122.550 118.018 4.532 RESID 142 (I): HA 3.960 3.960 4.170 -0.210 RESID 142 (I): C 173.690 173.690 175.272 -1.582 RESID 142 (I): CA 59.170 59.170 59.896 -0.726 RESID 142 (I): CB 39.730 39.730 38.992 0.738 RESID 142 (I): H 7.080 7.080 8.439 -1.359 RESID 143 (H): N 122.200 122.200 120.912 1.288 RESID 143 (H): HA 4.900 4.900 4.755 0.145 RESID 143 (H): C 174.570 174.570 174.214 0.356 RESID 143 (H): CA 54.120 54.120 54.471 -0.351 RESID 143 (H): CB 29.190 29.190 27.439 1.751 RESID 143 (H): H 8.320 8.320 7.862 0.458 RESID 144 (F): N 125.520 125.520 122.509 3.011 RESID 144 (F): HA 4.190 4.190 4.330 -0.140 RESID 144 (F): C 176.970 176.970 176.233 0.737 RESID 144 (F): CA 59.940 59.940 59.443 0.497 RESID 144 (F): CB 40.040 40.040 39.608 0.433 RESID 144 (F): H 10.200 10.200 7.868 2.332 RESID 145 (G): N 108.640 108.640 106.103 2.537 RESID 145 (G): C 173.200 173.200 173.853 -0.653 RESID 145 (G): CA 45.660 45.660 44.684 0.977 RESID 145 (G): H 9.010 9.010 8.533 0.477 RESID 146 (N): N 114.690 114.690 118.080 -3.390 RESID 146 (N): HA 4.860 4.860 5.142 -0.282 RESID 146 (N): C 174.220 174.220 175.095 -0.875 RESID 146 (N): CA 52.540 52.540 51.671 0.869 RESID 146 (N): CB 41.480 41.480 40.241 1.239 RESID 146 (N): H 7.290 7.290 8.025 -0.735 RESID 147 (D): N 123.680 123.680 121.907 1.773 RESID 147 (D): HA 4.420 4.420 4.592 -0.172 RESID 147 (D): C 177.620 177.620 178.423 -0.803 RESID 147 (D): CA 57.750 57.750 56.467 1.283 RESID 147 (D): CB 41.050 41.050 41.099 -0.049 RESID 147 (D): H 8.970 8.970 8.889 0.081 RESID 148 (Y): N 119.920 119.920 121.868 -1.948 RESID 148 (Y): HA 4.210 4.210 4.088 0.122 RESID 148 (Y): C 177.990 177.990 177.199 0.791 RESID 148 (Y): CA 61.630 61.630 62.317 -0.687 RESID 148 (Y): CB 37.570 37.570 38.522 -0.952 RESID 148 (Y): H 8.350 8.350 8.487 -0.137 RESID 149 (E): N 119.510 119.510 117.756 1.754 RESID 149 (E): HA 3.520 3.520 3.693 -0.173 RESID 149 (E): C 177.750 177.750 178.719 -0.969 RESID 149 (E): CA 59.780 59.780 59.699 0.081 RESID 149 (E): CB 29.370 29.370 28.667 0.703 RESID 149 (E): H 8.240 8.240 8.704 -0.464 RESID 150 (D): N 117.840 117.840 119.657 -1.817 RESID 150 (D): HA 4.650 4.650 4.623 0.027 RESID 150 (D): C 178.970 178.970 178.673 0.297 RESID 150 (D): CA 58.630 58.630 57.418 1.212 RESID 150 (D): CB 41.040 41.040 40.825 0.215 RESID 150 (D): H 7.980 7.980 7.661 0.319 RESID 151 (R): N 119.690 119.690 118.993 0.697 RESID 151 (R): HA 3.980 3.980 4.044 -0.064 RESID 151 (R): C 177.590 177.590 178.773 -1.183 RESID 151 (R): CA 59.510 59.510 59.244 0.266 RESID 151 (R): CB 29.870 29.870 30.327 -0.457 RESID 151 (R): H 8.110 8.110 7.794 0.316 RESID 152 (Y): N 121.040 121.040 121.804 -0.764 RESID 152 (Y): HA 3.850 3.850 3.921 -0.071 RESID 152 (Y): C 179.570 179.570 177.713 1.857 RESID 152 (Y): CA 61.980 61.980 61.841 0.139 RESID 152 (Y): CB 38.480 38.480 38.183 0.297 RESID 152 (Y): H 8.420 8.420 8.108 0.312 RESID 153 (Y): N 119.300 119.300 120.097 -0.797 RESID 153 (Y): HA 4.260 4.260 4.201 0.059 RESID 153 (Y): C 176.530 176.530 177.385 -0.855 RESID 153 (Y): CA 61.260 61.260 61.679 -0.419 RESID 153 (Y): CB 38.490 38.490 38.766 -0.276 RESID 153 (Y): H 8.820 8.820 8.527 0.293 RESID 154 (R): N 116.710 116.710 117.390 -0.680 RESID 154 (R): HA 3.710 3.710 3.782 -0.072 RESID 154 (R): C 179.210 179.210 178.483 0.727 RESID 154 (R): CA 59.760 59.760 59.001 0.759 RESID 154 (R): CB 29.640 29.640 30.140 -0.500 RESID 154 (R): H 7.700 7.700 8.178 -0.478 RESID 155 (E): N 115.840 115.840 115.813 0.027 RESID 155 (E): HA 4.080 4.080 4.336 -0.256 RESID 155 (E): C 177.470 177.470 176.740 0.730 RESID 155 (E): CA 57.960 57.960 57.510 0.451 RESID 155 (E): CB 29.970 29.970 30.186 -0.216 RESID 155 (E): H 8.050 8.050 7.586 0.464 RESID 156 (N): N 115.060 115.060 117.118 -2.058 RESID 156 (N): HA 4.610 4.610 4.695 -0.085 RESID 156 (N): C 174.980 174.980 175.847 -0.867 RESID 156 (N): CA 54.290 54.290 53.396 0.894 RESID 156 (N): CB 40.820 40.820 38.714 2.106 RESID 156 (N): H 7.540 7.540 7.457 0.083 RESID 157 (M): N 119.300 119.300 117.475 1.825 RESID 157 (M): HA 3.600 3.600 4.257 -0.657 RESID 157 (M): C 176.300 176.300 177.139 -0.839 RESID 157 (M): CA 59.740 59.740 57.835 1.905 RESID 157 (M): CB 32.290 32.290 32.027 0.263 RESID 157 (M): H 7.550 7.550 7.404 0.146 RESID 158 (Y): N 114.090 114.090 117.395 -3.305 RESID 158 (Y): HA 4.210 4.210 4.224 -0.014 RESID 158 (Y): C 175.940 175.940 176.031 -0.091 RESID 158 (Y): CA 59.100 59.100 59.216 -0.116 RESID 158 (Y): CB 36.470 36.470 37.633 -1.163 RESID 158 (Y): H 7.620 7.620 8.087 -0.467 RESID 159 (R): N 118.560 118.560 117.783 0.777 RESID 159 (R): HA 4.050 4.050 3.910 0.140 RESID 159 (R): C 176.560 176.560 175.294 1.266 RESID 159 (R): CA 56.220 56.220 55.236 0.984 RESID 159 (R): CB 30.520 30.520 29.026 1.494 RESID 159 (R): H 7.480 7.480 6.507 0.973 RESID 160 (Y): N 120.140 120.140 119.103 1.037 RESID 160 (Y): HA 5.060 5.060 4.698 0.362 RESID 160 (Y): CA 54.140 54.140 54.123 0.017 RESID 160 (Y): CB 35.900 35.900 39.462 -3.562 RESID 160 (Y): H 7.400 7.400 7.178 0.222 RESID 161 (P): HA 4.650 4.650 4.624 0.026 RESID 161 (P): C 175.530 175.530 175.765 -0.235 RESID 161 (P): CA 63.670 63.670 62.635 1.035 RESID 161 (P): CB 32.920 32.920 33.302 -0.382 RESID 162 (N): N 115.570 115.570 115.103 0.467 RESID 162 (N): HA 4.740 4.740 4.713 0.027 RESID 162 (N): C 172.810 172.810 175.150 -2.340 RESID 162 (N): CA 51.610 51.610 53.699 -2.089 RESID 162 (N): CB 37.810 37.810 38.828 -1.018 RESID 162 (N): H 8.480 8.480 8.530 -0.050 RESID 163 (Q): N 113.330 113.330 117.773 -4.443 RESID 163 (Q): HA 4.500 4.500 4.476 0.024 RESID 163 (Q): C 174.750 174.750 174.497 0.253 RESID 163 (Q): CA 54.150 54.150 54.719 -0.569 RESID 163 (Q): CB 33.940 33.940 30.734 3.206 RESID 163 (Q): H 7.310 7.310 7.740 -0.430 RESID 164 (V): N 112.180 112.180 112.866 -0.686 RESID 164 (V): HA 4.870 4.870 4.584 0.286 RESID 164 (V): C 173.940 173.940 173.771 0.169 RESID 164 (V): CA 58.590 58.590 60.499 -1.909 RESID 164 (V): CB 33.750 33.750 34.906 -1.156 RESID 164 (V): H 8.550 8.550 8.137 0.413 RESID 165 (Y): N 120.850 120.850 119.377 1.473 RESID 165 (Y): HA 5.570 5.570 4.964 0.606 RESID 165 (Y): C 174.570 174.570 175.002 -0.432 RESID 165 (Y): CA 57.020 57.020 56.951 0.069 RESID 165 (Y): CB 41.700 41.700 39.724 1.976 RESID 165 (Y): H 8.240 8.240 7.959 0.281 RESID 166 (Y): N 111.060 111.060 118.888 -7.828 RESID 166 (Y): HA 4.780 4.780 5.221 -0.441 RESID 166 (Y): CA 55.860 55.860 55.478 0.382 RESID 166 (Y): CB 40.310 40.310 40.349 -0.039 RESID 166 (Y): H 8.570 8.570 8.283 0.287 RESID 167 (R): HA 4.610 4.610 4.673 -0.063 RESID 167 (R): CA 53.390 53.390 52.685 0.705 RESID 167 (R): CB 29.880 29.880 31.442 -1.562 RESID 168 (P): HA 4.590 4.590 4.213 0.377 RESID 168 (P): C 178.080 178.080 176.968 1.112 RESID 168 (P): CA 63.450 63.450 62.159 1.291 RESID 168 (P): CB 32.590 32.590 32.361 0.229 RESID 169 (V): N 119.390 119.390 122.668 -3.278 RESID 169 (V): HA 4.260 4.260 3.455 0.805 RESID 169 (V): CA 64.950 64.950 62.377 2.573 RESID 169 (V): CB 32.420 32.420 31.523 0.897 RESID 169 (V): H 8.620 8.620 8.398 0.222 RESID 170 (D): C 173.380 173.380 175.861 -2.481 RESID 170 (D): CA 53.170 53.170 54.111 -0.941 RESID 170 (D): CB 38.660 38.660 40.178 -1.518 RESID 171 (Q): N 120.230 120.230 119.034 1.196 RESID 171 (Q): HA 4.440 4.440 4.224 0.216 RESID 171 (Q): CA 53.480 53.480 55.113 -1.633 RESID 171 (Q): H 7.940 7.940 7.148 0.792 RESID 173 (S): HA 4.580 4.580 4.598 -0.018 RESID 173 (S): CA 59.150 59.150 57.694 1.456 RESID 173 (S): CB 64.020 64.020 65.455 -1.435 RESID 174 (N): HA 4.720 4.720 4.708 0.012 RESID 174 (N): C 173.900 173.900 176.536 -2.636 RESID 174 (N): CA 52.270 52.270 53.583 -1.313 RESID 174 (N): CB 40.220 40.220 38.725 1.494 RESID 175 (Q): N 119.830 119.830 120.133 -0.303 RESID 175 (Q): C 176.830 176.830 177.712 -0.882 RESID 175 (Q): CA 59.030 59.030 59.276 -0.246 RESID 175 (Q): H 8.620 8.620 8.761 -0.141 RESID 176 (N): N 117.150 117.150 116.938 0.212 RESID 176 (N): HA 4.210 4.210 4.241 -0.031 RESID 176 (N): C 177.870 177.870 177.030 0.840 RESID 176 (N): CA 56.490 56.490 56.578 -0.088 RESID 176 (N): CB 37.680 37.680 38.049 -0.369 RESID 176 (N): H 8.400 8.400 8.571 -0.171 RESID 177 (N): N 118.450 118.450 117.865 0.585 RESID 177 (N): HA 4.550 4.550 4.474 0.076 RESID 177 (N): CA 56.000 56.000 56.494 -0.494 RESID 177 (N): CB 38.030 38.030 38.595 -0.565 RESID 177 (N): H 8.590 8.590 7.546 1.044 RESID 178 (F): C 177.640 177.640 177.379 0.261 RESID 178 (F): CA 60.890 60.890 60.233 0.657 RESID 179 (V): N 120.360 120.360 121.776 -1.416 RESID 179 (V): HA 3.440 3.440 3.125 0.315 RESID 179 (V): C 176.790 176.790 177.992 -1.202 RESID 179 (V): CA 67.570 67.570 66.361 1.209 RESID 179 (V): CB 31.950 31.950 31.247 0.703 RESID 179 (V): H 8.900 8.900 7.964 0.936 RESID 180 (H): N 116.660 116.660 118.259 -1.599 RESID 180 (H): HA 4.300 4.300 4.736 -0.436 RESID 180 (H): C 176.980 176.980 177.339 -0.359 RESID 180 (H): CA 59.300 59.300 59.285 0.015 RESID 180 (H): CB 28.350 28.350 30.048 -1.698 RESID 180 (H): H 8.370 8.370 7.961 0.409 RESID 181 (D): N 118.500 118.500 120.300 -1.800 RESID 181 (D): HA 4.540 4.540 4.615 -0.075 RESID 181 (D): C 176.030 176.030 178.332 -2.302 RESID 181 (D): CA 57.230 57.230 57.153 0.077 RESID 181 (D): CB 40.980 40.980 40.987 -0.007 RESID 181 (D): H 7.530 7.530 7.961 -0.431 RESID 182 (C): N 119.410 119.410 117.924 1.486 RESID 182 (C): HA 4.670 4.670 4.549 0.121 RESID 182 (C): C 177.170 177.170 177.057 0.113 RESID 182 (C): CA 58.660 58.660 61.032 -2.372 RESID 182 (C): CB 40.730 40.730 26.419 14.311 RESID 182 (C): H 8.030 8.030 8.353 -0.323 RESID 183 (V): N 124.440 124.440 121.906 2.534 RESID 183 (V): HA 3.610 3.610 3.652 -0.042 RESID 183 (V): C 176.980 176.980 177.286 -0.306 RESID 183 (V): CA 66.470 66.470 66.090 0.380 RESID 183 (V): CB 31.920 31.920 31.576 0.344 RESID 183 (V): H 9.150 9.150 7.573 1.577 RESID 184 (N): N 115.940 115.940 116.728 -0.788 RESID 184 (N): HA 4.280 4.280 4.500 -0.220 RESID 184 (N): C 177.630 177.630 177.214 0.416 RESID 184 (N): CA 56.550 56.550 55.688 0.862 RESID 184 (N): CB 38.820 38.820 38.563 0.257 RESID 184 (N): H 7.640 7.640 7.481 0.159 RESID 185 (I): N 116.240 116.240 120.384 -4.144 RESID 185 (I): HA 3.790 3.790 3.799 -0.009 RESID 185 (I): C 177.450 177.450 177.547 -0.097 RESID 185 (I): CA 61.530 61.530 63.204 -1.674 RESID 185 (I): CB 37.060 37.060 36.719 0.341 RESID 185 (I): H 8.310 8.310 7.364 0.947 RESID 186 (T): N 117.950 117.950 116.556 1.394 RESID 186 (T): HA 4.010 4.010 4.094 -0.084 RESID 186 (T): C 177.170 177.170 177.603 -0.433 RESID 186 (T): CA 68.360 68.360 67.124 1.236 RESID 186 (T): CB 68.220 68.220 68.762 -0.542 RESID 186 (T): H 7.980 7.980 7.774 0.206 RESID 187 (V): N 118.820 118.820 119.346 -0.526 RESID 187 (V): HA 3.770 3.770 3.920 -0.150 RESID 187 (V): C 177.150 177.150 177.032 0.118 RESID 187 (V): CA 66.040 66.040 65.171 0.869 RESID 187 (V): CB 31.310 31.310 31.418 -0.108 RESID 187 (V): H 8.510 8.510 7.625 0.885 RESID 188 (K): N 120.040 120.040 118.237 1.803 RESID 188 (K): HA 4.240 4.240 4.159 0.081 RESID 188 (K): C 176.870 176.870 177.227 -0.357 RESID 188 (K): CA 57.250 57.250 57.021 0.229 RESID 188 (K): CB 32.550 32.550 32.547 0.003 RESID 188 (K): H 7.400 7.400 7.467 -0.067 RESID 199 (E): N 120.200 120.200 121.838 -1.638 RESID 199 (E): HA 4.320 4.320 3.544 0.776 RESID 199 (E): C 175.350 175.350 174.995 0.355 RESID 199 (E): CA 56.160 56.160 55.689 0.471 RESID 199 (E): CB 30.890 30.890 29.857 1.033 RESID 199 (E): H 8.210 8.210 8.055 0.155 RESID 200 (N): N 116.110 116.110 116.634 -0.524 RESID 200 (N): HA 4.490 4.490 4.316 0.174 RESID 200 (N): C 174.550 174.550 174.441 0.109 RESID 200 (N): CA 53.650 53.650 53.421 0.229 RESID 200 (N): CB 37.650 37.650 37.257 0.393 RESID 200 (N): H 8.550 8.550 8.205 0.345 RESID 201 (F): N 118.760 118.760 115.325 3.435 RESID 201 (F): HA 5.250 5.250 4.542 0.708 RESID 201 (F): C 176.890 176.890 176.733 0.157 RESID 201 (F): CA 56.260 56.260 57.744 -1.484 RESID 201 (F): CB 39.450 39.450 39.445 0.005 RESID 201 (F): H 8.070 8.070 7.247 0.823 RESID 202 (T): N 114.850 114.850 113.439 1.411 RESID 202 (T): HA 4.580 4.580 4.502 0.078 RESID 202 (T): C 175.130 175.130 175.836 -0.706 RESID 202 (T): CA 60.520 60.520 61.265 -0.745 RESID 202 (T): CB 71.820 71.820 70.793 1.027 RESID 202 (T): H 9.400 9.400 8.397 1.003 RESID 203 (E): N 119.840 119.840 119.812 0.028 RESID 203 (E): HA 4.040 4.040 4.063 -0.023 RESID 203 (E): C 178.710 178.710 177.970 0.740 RESID 203 (E): CA 59.770 59.770 59.396 0.374 RESID 203 (E): CB 29.200 29.200 29.201 -0.001 RESID 203 (E): H 9.020 9.020 8.813 0.207 RESID 204 (T): N 115.470 115.470 114.921 0.549 RESID 204 (T): HA 3.810 3.810 4.276 -0.466 RESID 204 (T): C 175.160 175.160 176.087 -0.927 RESID 204 (T): CA 66.190 66.190 65.623 0.567 RESID 204 (T): CB 68.840 68.840 68.608 0.232 RESID 204 (T): H 7.940 7.940 7.938 0.002 RESID 205 (D): N 119.510 119.510 123.016 -3.506 RESID 205 (D): HA 4.480 4.480 4.561 -0.081 RESID 205 (D): C 177.520 177.520 178.608 -1.088 RESID 205 (D): CA 57.500 57.500 57.531 -0.031 RESID 205 (D): CB 41.510 41.510 40.658 0.852 RESID 205 (D): H 7.560 7.560 7.996 -0.436 RESID 206 (I): N 119.500 119.500 119.221 0.279 RESID 206 (I): HA 3.460 3.460 3.735 -0.275 RESID 206 (I): C 177.090 177.090 177.665 -0.575 RESID 206 (I): CA 64.570 64.570 64.751 -0.181 RESID 206 (I): CB 37.290 37.290 37.834 -0.544 RESID 206 (I): H 8.160 8.160 7.719 0.441 RESID 207 (K): N 119.160 119.160 120.634 -1.474 RESID 207 (K): HA 4.050 4.050 4.067 -0.017 RESID 207 (K): C 179.780 179.780 178.794 0.986 RESID 207 (K): CA 59.090 59.090 59.478 -0.388 RESID 207 (K): CB 32.180 32.180 32.413 -0.233 RESID 207 (K): H 7.670 7.670 7.490 0.180 RESID 208 (I): N 119.070 119.070 119.972 -0.902 RESID 208 (I): HA 3.760 3.760 3.766 -0.006 RESID 208 (I): C 177.870 177.870 177.633 0.237 RESID 208 (I): CA 63.980 63.980 64.942 -0.962 RESID 208 (I): CB 37.780 37.780 37.832 -0.052 RESID 208 (I): H 7.690 7.690 7.482 0.208 RESID 209 (M): N 118.890 118.890 117.964 0.926 RESID 209 (M): HA 3.760 3.760 3.772 -0.012 RESID 209 (M): C 177.920 177.920 178.321 -0.401 RESID 209 (M): CA 59.020 59.020 57.274 1.746 RESID 209 (M): CB 32.990 32.990 31.081 1.909 RESID 209 (M): H 8.850 8.850 8.373 0.477 RESID 210 (E): N 117.940 117.940 119.102 -1.162 RESID 210 (E): HA 3.670 3.670 3.964 -0.294 RESID 210 (E): C 178.230 178.230 179.126 -0.896 RESID 210 (E): CA 60.740 60.740 59.636 1.104 RESID 210 (E): CB 28.930 28.930 29.256 -0.327 RESID 210 (E): H 8.540 8.540 7.663 0.877 RESID 211 (R): N 116.430 116.430 119.605 -3.175 RESID 211 (R): HA 4.200 4.200 3.993 0.207 RESID 211 (R): C 179.080 179.080 178.451 0.629 RESID 211 (R): CA 58.390 58.390 57.960 0.430 RESID 211 (R): CB 30.430 30.430 29.507 0.923 RESID 211 (R): H 7.240 7.240 7.500 -0.260 RESID 212 (V): N 120.190 120.190 119.998 0.192 RESID 212 (V): HA 3.470 3.470 3.419 0.051 RESID 212 (V): C 177.760 177.760 177.673 0.087 RESID 212 (V): CA 66.300 66.300 65.613 0.687 RESID 212 (V): CB 32.790 32.790 31.614 1.176 RESID 212 (V): H 8.050 8.050 7.632 0.418 RESID 213 (V): N 119.080 119.080 119.268 -0.188 RESID 213 (V): HA 3.680 3.680 3.531 0.149 RESID 213 (V): C 177.530 177.530 177.492 0.038 RESID 213 (V): CA 65.980 65.980 66.608 -0.627 RESID 213 (V): CB 31.040 31.040 31.640 -0.600 RESID 213 (V): H 9.200 9.200 7.324 1.876 RESID 214 (E): N 120.860 120.860 120.440 0.420 RESID 214 (E): HA 3.550 3.550 3.833 -0.283 RESID 214 (E): C 177.540 177.540 178.493 -0.953 RESID 214 (E): CA 60.980 60.980 59.702 1.278 RESID 214 (E): CB 29.190 29.190 29.546 -0.356 RESID 214 (E): H 7.880 7.880 8.230 -0.350 RESID 215 (Q): N 114.450 114.450 117.744 -3.294 RESID 215 (Q): HA 3.960 3.960 4.001 -0.041 RESID 215 (Q): C 178.900 178.900 178.536 0.364 RESID 215 (Q): CA 58.610 58.610 58.484 0.126 RESID 215 (Q): CB 27.690 27.690 27.868 -0.178 RESID 215 (Q): H 7.060 7.060 8.303 -1.243 RESID 216 (M): N 119.440 119.440 118.760 0.680 RESID 216 (M): HA 4.140 4.140 4.272 -0.132 RESID 216 (M): C 178.310 178.310 177.955 0.355 RESID 216 (M): CA 59.710 59.710 56.965 2.745 RESID 216 (M): CB 34.550 34.550 31.753 2.797 RESID 216 (M): H 7.920 7.920 7.251 0.669 RESID 217 (C): N 118.970 118.970 119.675 -0.705 RESID 217 (C): HA 4.380 4.380 3.936 0.444 RESID 217 (C): C 176.910 176.910 177.145 -0.235 RESID 217 (C): CA 59.860 59.860 63.321 -3.461 RESID 217 (C): CB 41.940 41.940 26.347 15.593 RESID 217 (C): H 9.240 9.240 8.060 1.180 RESID 218 (I): N 123.890 123.890 117.159 6.731 RESID 218 (I): HA 3.500 3.500 3.752 -0.252 RESID 218 (I): C 177.990 177.990 177.612 0.378 RESID 218 (I): CA 66.820 66.820 65.150 1.670 RESID 218 (I): CB 38.080 38.080 37.084 0.997 RESID 218 (I): H 8.310 8.310 7.699 0.611 RESID 219 (T): N 118.720 118.720 114.820 3.900 RESID 219 (T): HA 3.900 3.900 3.861 0.039 RESID 219 (T): C 176.710 176.710 176.789 -0.079 RESID 219 (T): CA 67.190 67.190 66.635 0.555 RESID 219 (T): CB 68.130 68.130 68.431 -0.301 RESID 219 (T): H 8.080 8.080 7.775 0.305 RESID 220 (Q): N 122.330 122.330 119.826 2.504 RESID 220 (Q): HA 3.620 3.620 4.133 -0.513 RESID 220 (Q): C 177.170 177.170 177.966 -0.796 RESID 220 (Q): CA 58.660 58.660 57.888 0.772 RESID 220 (Q): CB 28.140 28.140 28.286 -0.146 RESID 220 (Q): H 8.750 8.750 7.582 1.168 RESID 221 (Y): N 120.710 120.710 122.614 -1.904 RESID 221 (Y): HA 2.880 2.880 4.181 -1.301 RESID 221 (Y): C 178.180 178.180 177.510 0.670 RESID 221 (Y): CA 62.050 62.050 60.689 1.361 RESID 221 (Y): CB 36.970 36.970 38.223 -1.253 RESID 221 (Y): H 8.610 8.610 7.807 0.803 RESID 222 (Q): N 120.070 120.070 117.374 2.696 RESID 222 (Q): HA 3.710 3.710 3.624 0.086 RESID 222 (Q): C 178.660 178.660 179.020 -0.360 RESID 222 (Q): CA 59.080 59.080 58.584 0.496 RESID 222 (Q): CB 27.470 27.470 27.646 -0.176 RESID 222 (Q): H 8.210 8.210 8.740 -0.530 RESID 223 (R): N 118.900 118.900 117.783 1.117 RESID 223 (R): HA 3.950 3.950 4.166 -0.216 RESID 223 (R): C 179.570 179.570 178.687 0.883 RESID 223 (R): CA 59.190 59.190 58.267 0.923 RESID 223 (R): CB 30.440 30.440 29.831 0.609 RESID 223 (R): H 8.030 8.030 7.509 0.521 RESID 224 (E): N 117.480 117.480 119.256 -1.776 RESID 224 (E): HA 4.010 4.010 4.206 -0.196 RESID 224 (E): C 178.890 178.890 178.655 0.235 RESID 224 (E): CA 57.740 57.740 59.252 -1.512 RESID 224 (E): CB 29.890 29.890 29.215 0.675 RESID 224 (E): H 8.260 8.260 7.438 0.822 RESID 225 (S): N 114.930 114.930 115.227 -0.297 RESID 225 (S): HA 3.950 3.950 4.322 -0.372 RESID 225 (S): C 175.620 175.620 177.011 -1.391 RESID 225 (S): CA 61.020 61.020 61.724 -0.704 RESID 225 (S): CB 62.680 62.680 62.779 -0.099 RESID 225 (S): H 8.310 8.310 8.596 -0.286 RESID 226 (Q): N 120.300 120.300 119.503 0.797 RESID 226 (Q): HA 4.120 4.120 4.043 0.077 RESID 226 (Q): C 177.260 177.260 178.305 -1.045 RESID 226 (Q): CA 57.910 57.910 58.606 -0.696 RESID 226 (Q): CB 28.280 28.280 28.221 0.059 RESID 226 (Q): H 7.620 7.620 7.822 -0.202 RESID 227 (A): N 120.920 120.920 121.679 -0.759 RESID 227 (A): HA 4.150 4.150 4.208 -0.058 RESID 227 (A): C 178.710 178.710 179.348 -0.638 RESID 227 (A): CA 53.900 53.900 54.588 -0.688 RESID 227 (A): CB 18.480 18.480 18.263 0.217 RESID 227 (A): H 7.590 7.590 7.601 -0.011 RESID 228 (Y): N 118.610 118.610 119.984 -1.374 RESID 228 (Y): HA 4.210 4.210 4.622 -0.412 RESID 228 (Y): C 176.800 176.800 177.136 -0.336 RESID 228 (Y): CA 59.850 59.850 60.301 -0.451 RESID 228 (Y): CB 38.680 38.680 38.663 0.017 RESID 228 (Y): H 7.920 7.920 8.313 -0.393 RESID 229 (Y): N 118.570 118.570 118.302 0.268 RESID 229 (Y): HA 4.360 4.360 4.043 0.317 RESID 229 (Y): C 176.350 176.350 177.184 -0.834 RESID 229 (Y): CA 59.010 59.010 60.876 -1.865 RESID 229 (Y): CB 38.220 38.220 38.738 -0.518 RESID 229 (Y): H 7.860 7.860 8.045 -0.185 RESID 230 (Q): N 119.850 119.850 117.733 2.117 RESID 230 (Q): HA 4.210 4.210 4.377 -0.167 RESID 230 (Q): C 176.050 176.050 175.865 0.185 RESID 230 (Q): CA 56.250 56.250 56.566 -0.317 RESID 230 (Q): CB 28.860 28.860 31.296 -2.436 RESID 230 (Q): H 7.920 7.920 7.696 0.224 RESID 231 (R): N 120.850 120.850 119.343 1.507 RESID 231 (R): HA 4.240 4.240 4.579 -0.339 RESID 231 (R): C 176.890 176.890 175.002 1.888 RESID 231 (R): CA 56.640 56.640 55.220 1.420 RESID 231 (R): CB 30.690 30.690 31.969 -1.279 RESID 231 (R): H 7.980 7.980 7.900 0.080 RESID 232 (G): N 109.450 109.450 112.218 -2.768 RESID 232 (G): C 173.560 173.560 173.729 -0.169 RESID 232 (G): CA 45.140 45.140 45.013 0.127 RESID 232 (G): H 8.250 8.250 8.523 -0.273 RESID 233 (A): N 124.050 124.050 121.629 2.421 RESID 233 (A): HA 4.340 4.340 4.995 -0.655 RESID 233 (A): C 176.870 176.870 177.127 -0.257 RESID 233 (A): CA 52.390 52.390 51.816 0.574 RESID 233 (A): CB 19.440 19.440 20.000 -0.560 RESID 233 (A): H 8.080 8.080 8.547 -0.467 N HA C CA CB H RESID 94 (L): -1.598 -0.315 0.446 0.657 -1.169 -0.257 RESID 95 (V): 2.038 0.041 ----- -0.958 1.116 -0.015 RESID 96 (P): ----- -0.194 0.307 0.445 -0.042 ----- RESID 97 (R): 0.402 -0.158 -0.128 0.244 -0.218 -0.002 RESID 98 (G): -0.143 ----- 0.404 0.466 ----- 0.001 RESID 99 (S): 0.203 -0.189 0.684 0.742 -0.870 0.040 RESID 100 (H): -4.941 0.032 0.348 -0.177 -1.124 0.040 RESID 101 (M): -1.237 -0.070 -0.226 1.386 -1.047 0.239 RESID 102 (S): -0.593 -0.010 -0.080 0.098 0.865 -0.123 RESID 103 (N): -2.982 -0.150 0.601 -0.194 -0.984 0.015 RESID 104 (K): -1.676 -0.339 ----- -0.317 -0.124 -0.259 RESID 105 (P): ----- 0.024 0.158 -0.506 0.470 ----- RESID 106 (S): 2.339 0.161 0.117 -0.982 1.503 0.031 RESID 107 (K): 2.406 0.055 ----- -0.388 -0.073 0.450 RESID 108 (P): ----- -0.115 0.273 -0.021 0.002 ----- RESID 109 (K): 0.864 -0.184 0.853 0.827 -0.323 0.289 RESID 110 (T): -1.123 0.116 0.083 -1.425 0.482 -0.234 RESID 111 (N): -0.688 -0.230 1.479 -0.401 -1.591 -0.004 RESID 112 (M): -2.190 -0.063 1.635 -0.232 -1.696 -0.141 RESID 113 (K): -3.736 -0.501 0.755 -0.239 0.796 -0.259 RESID 114 (H): -0.638 0.013 0.908 -0.098 -1.259 -0.183 RESID 115 (V): 0.069 -0.191 0.829 -0.354 -0.909 -0.442 RESID 116 (A): 0.357 -0.327 1.803 0.416 -1.153 0.197 RESID 117 (G): 1.092 ----- -0.199 -0.188 ----- -1.875 RESID 118 (A): 0.998 -0.484 0.519 0.635 -1.185 -0.236 RESID 119 (A): 1.330 -0.384 0.998 0.481 -0.392 -0.054 RESID 120 (A): 0.354 -0.341 1.866 0.243 -0.986 -0.081 RESID 121 (A): 0.356 -0.982 0.753 0.477 -1.179 -2.546 RESID 122 (G): 0.164 ----- -0.781 -0.233 ----- -2.104 RESID 123 (A): -3.051 -0.327 1.466 0.316 -1.472 0.049 RESID 124 (V): -2.429 -0.480 1.239 0.624 -1.609 -0.189 RESID 125 (V): -0.113 -0.308 0.055 0.534 -1.369 -0.016 RESID 126 (G): 0.542 ----- -0.240 -0.459 ----- -0.171 RESID 127 (G): 1.944 ----- -0.352 0.116 ----- 0.139 RESID 128 (L): -2.180 -0.230 -0.563 -0.503 0.949 0.266 RESID 129 (G): 2.799 ----- -0.217 0.383 ----- 0.018 RESID 130 (G): 2.034 ----- -0.512 0.021 ----- 0.096 RESID 131 (Y): -1.633 -0.191 -0.060 1.224 0.012 -0.209 RESID 132 (M): -1.001 -0.036 -1.490 -1.354 2.189 0.738 RESID 133 (L): -6.554 -0.459 2.032 -1.261 0.133 -0.175 RESID 134 (G): 1.452 ----- -1.235 0.138 ----- 0.353 RESID 135 (S): -2.035 0.032 1.374 1.526 -1.852 0.190 RESID 136 (V): -0.340 0.094 -0.419 -0.036 0.866 0.008 RESID 137 (M): -1.045 -0.125 -0.198 -0.363 2.267 0.658 RESID 138 (S): -0.721 -0.097 0.177 0.089 -0.385 0.090 RESID 139 (R): 2.979 -0.332 ----- 1.468 ----- 0.194 RESID 140 (P): ----- -0.158 -0.945 0.050 -0.139 ----- RESID 141 (L): 3.875 0.019 -0.449 -1.099 -2.177 0.589 RESID 142 (I): 4.532 -0.210 -1.582 -0.726 0.738 -1.359 RESID 143 (H): 1.288 0.145 0.356 -0.351 1.751 0.458 RESID 144 (F): 3.011 -0.140 0.737 0.497 0.433 2.332 RESID 145 (G): 2.537 ----- -0.653 0.977 ----- 0.477 RESID 146 (N): -3.390 -0.282 -0.875 0.869 1.239 -0.735 RESID 147 (D): 1.773 -0.172 -0.803 1.283 -0.049 0.081 RESID 148 (Y): -1.948 0.122 0.791 -0.687 -0.952 -0.137 RESID 149 (E): 1.754 -0.173 -0.969 0.081 0.703 -0.464 RESID 150 (D): -1.817 0.027 0.297 1.212 0.215 0.319 RESID 151 (R): 0.697 -0.064 -1.183 0.266 -0.457 0.316 RESID 152 (Y): -0.764 -0.071 1.857 0.139 0.297 0.312 RESID 153 (Y): -0.797 0.059 -0.855 -0.419 -0.276 0.293 RESID 154 (R): -0.680 -0.072 0.727 0.759 -0.500 -0.478 RESID 155 (E): 0.027 -0.256 0.730 0.451 -0.216 0.464 RESID 156 (N): -2.058 -0.085 -0.867 0.894 2.106 0.083 RESID 157 (M): 1.825 -0.657 -0.839 1.905 0.263 0.146 RESID 158 (Y): -3.305 -0.014 -0.091 -0.116 -1.163 -0.467 RESID 159 (R): 0.777 0.140 1.266 0.984 1.494 0.973 RESID 160 (Y): 1.037 0.362 ----- 0.017 -3.562 0.222 RESID 161 (P): ----- 0.026 -0.235 1.035 -0.382 ----- RESID 162 (N): 0.467 0.027 -2.340 -2.089 -1.018 -0.050 RESID 163 (Q): -4.443 0.024 0.253 -0.569 3.206 -0.430 RESID 164 (V): -0.686 0.286 0.169 -1.909 -1.156 0.413 RESID 165 (Y): 1.473 0.606 -0.432 0.069 1.976 0.281 RESID 166 (Y): -7.828 -0.441 ----- 0.382 -0.039 0.287 RESID 167 (R): ----- -0.063 ----- 0.705 -1.562 ----- RESID 168 (P): ----- 0.377 1.112 1.291 0.229 ----- RESID 169 (V): -3.278 0.805 ----- 2.573 0.897 0.222 RESID 170 (D): ----- ----- -2.481 -0.941 -1.518 ----- RESID 171 (Q): 1.196 0.216 ----- -1.633 ----- 0.792 RESID 173 (S): ----- -0.018 ----- 1.456 -1.435 ----- RESID 174 (N): ----- 0.012 -2.636 -1.313 1.494 ----- RESID 175 (Q): -0.303 ----- -0.882 -0.246 ----- -0.141 RESID 176 (N): 0.212 -0.031 0.840 -0.088 -0.369 -0.171 RESID 177 (N): 0.585 0.076 ----- -0.494 -0.565 1.044 RESID 178 (F): ----- ----- 0.261 0.657 ----- ----- RESID 179 (V): -1.416 0.315 -1.202 1.209 0.703 0.936 RESID 180 (H): -1.599 -0.436 -0.359 0.015 -1.698 0.409 RESID 181 (D): -1.800 -0.075 -2.302 0.077 -0.007 -0.431 RESID 182 (C): 1.486 0.121 0.113 -2.372 14.311 -0.323 RESID 183 (V): 2.534 -0.042 -0.306 0.380 0.344 1.577 RESID 184 (N): -0.788 -0.220 0.416 0.862 0.257 0.159 RESID 185 (I): -4.144 -0.009 -0.097 -1.674 0.341 0.947 RESID 186 (T): 1.394 -0.084 -0.433 1.236 -0.542 0.206 RESID 187 (V): -0.526 -0.150 0.118 0.869 -0.108 0.885 RESID 188 (K): 1.803 0.081 -0.357 0.229 0.003 -0.067 RESID 199 (E): -1.638 0.776 0.355 0.471 1.033 0.155 RESID 200 (N): -0.524 0.174 0.109 0.229 0.393 0.345 RESID 201 (F): 3.435 0.708 0.157 -1.484 0.005 0.823 RESID 202 (T): 1.411 0.078 -0.706 -0.745 1.027 1.003 RESID 203 (E): 0.028 -0.023 0.740 0.374 -0.001 0.207 RESID 204 (T): 0.549 -0.466 -0.927 0.567 0.232 0.002 RESID 205 (D): -3.506 -0.081 -1.088 -0.031 0.852 -0.436 RESID 206 (I): 0.279 -0.275 -0.575 -0.181 -0.544 0.441 RESID 207 (K): -1.474 -0.017 0.986 -0.388 -0.233 0.180 RESID 208 (I): -0.902 -0.006 0.237 -0.962 -0.052 0.208 RESID 209 (M): 0.926 -0.012 -0.401 1.746 1.909 0.477 RESID 210 (E): -1.162 -0.294 -0.896 1.104 -0.327 0.877 RESID 211 (R): -3.175 0.207 0.629 0.430 0.923 -0.260 RESID 212 (V): 0.192 0.051 0.087 0.687 1.176 0.418 RESID 213 (V): -0.188 0.149 0.038 -0.627 -0.600 1.876 RESID 214 (E): 0.420 -0.283 -0.953 1.278 -0.356 -0.350 RESID 215 (Q): -3.294 -0.041 0.364 0.126 -0.178 -1.243 RESID 216 (M): 0.680 -0.132 0.355 2.745 2.797 0.669 RESID 217 (C): -0.705 0.444 -0.235 -3.461 15.593 1.180 RESID 218 (I): 6.731 -0.252 0.378 1.670 0.997 0.611 RESID 219 (T): 3.900 0.039 -0.079 0.555 -0.301 0.305 RESID 220 (Q): 2.504 -0.513 -0.796 0.772 -0.146 1.168 RESID 221 (Y): -1.904 -1.301 0.670 1.361 -1.253 0.803 RESID 222 (Q): 2.696 0.086 -0.360 0.496 -0.176 -0.530 RESID 223 (R): 1.117 -0.216 0.883 0.923 0.609 0.521 RESID 224 (E): -1.776 -0.196 0.235 -1.512 0.675 0.822 RESID 225 (S): -0.297 -0.372 -1.391 -0.704 -0.099 -0.286 RESID 226 (Q): 0.797 0.077 -1.045 -0.696 0.059 -0.202 RESID 227 (A): -0.759 -0.058 -0.638 -0.688 0.217 -0.011 RESID 228 (Y): -1.374 -0.412 -0.336 -0.451 0.017 -0.393 RESID 229 (Y): 0.268 0.317 -0.834 -1.865 -0.518 -0.185 RESID 230 (Q): 2.117 -0.167 0.185 -0.317 -2.436 0.224 RESID 231 (R): 1.507 -0.339 1.888 1.420 -1.279 0.080 RESID 232 (G): -2.768 ----- -0.169 0.127 ----- -0.273 RESID 233 (A): 2.421 -0.655 -0.257 0.574 -0.560 -0.467 DATA CS_STAT_INFO N RMS: 2.208 ppm Count: 119 Average Difference: 0.153 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 138 Average Difference: 0.103 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 119 Average Difference: 0.013 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 130 Average Difference: -0.107 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 2.260 ppm Count: 115 Average Difference: -0.184 +/- 2.262 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 119 Average Difference: -0.110 +/- 0.646 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 109.888 0.622 RESID 93 (G): C 173.680 173.680 172.575 1.105 RESID 93 (G): CA 45.150 45.150 44.362 0.788 RESID 93 (G): H 8.410 8.410 8.371 0.039 RESID 94 (L): N 121.790 121.790 118.344 3.446 RESID 94 (L): HA 4.360 4.360 4.956 -0.596 RESID 94 (L): C 177.120 177.120 176.079 1.041 RESID 94 (L): CA 54.970 54.970 54.292 0.678 RESID 94 (L): CB 42.380 42.380 43.578 -1.198 RESID 94 (L): H 8.100 8.100 8.163 -0.063 RESID 95 (V): N 123.550 123.550 121.824 1.726 RESID 95 (V): HA 4.380 4.380 4.366 0.014 RESID 95 (V): CA 59.800 59.800 60.109 -0.309 RESID 95 (V): CB 32.550 32.550 32.109 0.441 RESID 95 (V): H 8.200 8.200 8.457 -0.257 RESID 96 (P): HA 4.390 4.390 4.532 -0.142 RESID 96 (P): C 176.840 176.840 176.919 -0.079 RESID 96 (P): CA 63.040 63.040 62.674 0.366 RESID 96 (P): CB 32.080 32.080 32.034 0.046 RESID 97 (R): N 122.000 122.000 123.160 -1.160 RESID 97 (R): HA 4.300 4.300 4.437 -0.137 RESID 97 (R): C 176.970 176.970 176.326 0.644 RESID 97 (R): CA 56.300 56.300 56.098 0.202 RESID 97 (R): CB 30.810 30.810 30.381 0.429 RESID 97 (R): H 8.490 8.490 8.451 0.039 RESID 98 (G): N 110.160 110.160 111.137 -0.977 RESID 98 (G): C 173.990 173.990 173.386 0.604 RESID 98 (G): CA 45.140 45.140 45.427 -0.287 RESID 98 (G): H 8.460 8.460 8.468 -0.008 RESID 99 (S): N 115.360 115.360 116.507 -1.147 RESID 99 (S): HA 4.420 4.420 4.539 -0.119 RESID 99 (S): C 174.380 174.380 173.984 0.396 RESID 99 (S): CA 58.240 58.240 57.150 1.090 RESID 99 (S): CB 63.840 63.840 63.774 0.066 RESID 99 (S): H 8.220 8.220 7.719 0.501 RESID 100 (H): N 120.670 120.670 125.800 -5.130 RESID 100 (H): HA 4.700 4.700 4.821 -0.121 RESID 100 (H): C 174.540 174.540 174.683 -0.143 RESID 100 (H): CA 55.590 55.590 55.903 -0.313 RESID 100 (H): CB 29.370 29.370 29.907 -0.537 RESID 100 (H): H 8.580 8.580 8.602 -0.022 RESID 101 (M): N 121.760 121.760 121.270 0.490 RESID 101 (M): HA 4.480 4.480 4.959 -0.479 RESID 101 (M): C 175.990 175.990 175.051 0.939 RESID 101 (M): CA 55.430 55.430 55.151 0.279 RESID 101 (M): CB 32.880 32.880 34.492 -1.612 RESID 101 (M): H 8.360 8.360 8.680 -0.320 RESID 102 (S): N 117.190 117.190 117.844 -0.654 RESID 102 (S): HA 4.470 4.470 4.836 -0.366 RESID 102 (S): C 174.070 174.070 172.748 1.322 RESID 102 (S): CA 58.140 58.140 57.717 0.423 RESID 102 (S): CB 63.790 63.790 64.806 -1.016 RESID 102 (S): H 8.400 8.400 8.601 -0.201 RESID 103 (N): N 121.100 121.100 119.902 1.198 RESID 103 (N): HA 4.710 4.710 4.838 -0.128 RESID 103 (N): C 174.720 174.720 173.589 1.131 RESID 103 (N): CA 53.020 53.020 52.764 0.256 RESID 103 (N): CB 38.900 38.900 39.513 -0.613 RESID 103 (N): H 8.460 8.460 8.457 0.003 RESID 104 (K): N 122.740 122.740 122.306 0.434 RESID 104 (K): HA 4.590 4.590 4.502 0.088 RESID 104 (K): CA 54.190 54.190 55.101 -0.911 RESID 104 (K): CB 32.540 32.540 32.803 -0.263 RESID 104 (K): H 8.270 8.270 8.411 -0.141 RESID 105 (P): HA 4.450 4.450 4.377 0.073 RESID 105 (P): C 176.860 176.860 176.618 0.242 RESID 105 (P): CA 63.010 63.010 63.698 -0.688 RESID 105 (P): CB 32.130 32.130 32.042 0.088 RESID 106 (S): N 116.950 116.950 113.625 3.325 RESID 106 (S): HA 4.440 4.440 4.311 0.129 RESID 106 (S): C 174.080 174.080 173.567 0.513 RESID 106 (S): CA 58.060 58.060 58.809 -0.749 RESID 106 (S): CB 63.990 63.990 62.574 1.416 RESID 106 (S): H 8.460 8.460 8.129 0.331 RESID 107 (K): N 124.140 124.140 120.563 3.577 RESID 107 (K): HA 4.610 4.610 4.431 0.179 RESID 107 (K): CA 54.190 54.190 55.010 -0.820 RESID 107 (K): CB 32.590 32.590 33.363 -0.773 RESID 107 (K): H 8.350 8.350 7.890 0.460 RESID 108 (P): HA 4.410 4.410 4.444 -0.034 RESID 108 (P): C 176.770 176.770 176.637 0.133 RESID 108 (P): CA 62.960 62.960 62.931 0.028 RESID 108 (P): CB 32.180 32.180 31.925 0.255 RESID 109 (K): N 121.980 121.980 124.145 -2.165 RESID 109 (K): HA 4.330 4.330 4.557 -0.227 RESID 109 (K): C 176.780 176.780 176.580 0.200 RESID 109 (K): CA 56.350 56.350 55.668 0.682 RESID 109 (K): CB 32.940 32.940 33.363 -0.423 RESID 109 (K): H 8.520 8.520 8.485 0.035 RESID 110 (T): N 115.200 115.200 114.439 0.761 RESID 110 (T): HA 4.330 4.330 4.500 -0.170 RESID 110 (T): C 173.910 173.910 174.190 -0.280 RESID 110 (T): CA 61.620 61.620 61.478 0.142 RESID 110 (T): CB 69.940 69.940 70.340 -0.400 RESID 110 (T): H 8.140 8.140 8.230 -0.090 RESID 111 (N): N 121.260 121.260 122.159 -0.899 RESID 111 (N): HA 4.710 4.710 5.112 -0.402 RESID 111 (N): C 174.990 174.990 174.232 0.758 RESID 111 (N): CA 53.050 53.050 52.987 0.063 RESID 111 (N): CB 38.680 38.680 39.258 -0.578 RESID 111 (N): H 8.550 8.550 8.551 -0.001 RESID 112 (M): N 121.220 121.220 119.873 1.347 RESID 112 (M): HA 4.430 4.430 4.570 -0.140 RESID 112 (M): C 175.960 175.960 174.761 1.199 RESID 112 (M): CA 55.430 55.430 54.450 0.980 RESID 112 (M): CB 32.810 32.810 34.785 -1.975 RESID 112 (M): H 8.340 8.340 8.257 0.083 RESID 113 (K): N 122.300 122.300 121.154 1.146 RESID 113 (K): HA 4.240 4.240 4.654 -0.414 RESID 113 (K): C 176.120 176.120 175.310 0.810 RESID 113 (K): CA 56.350 56.350 56.013 0.337 RESID 113 (K): CB 33.020 33.020 33.632 -0.612 RESID 113 (K): H 8.310 8.310 8.325 -0.015 RESID 114 (H): N 120.480 120.480 122.592 -2.112 RESID 114 (H): HA 4.680 4.680 4.812 -0.132 RESID 114 (H): C 174.320 174.320 173.447 0.873 RESID 114 (H): CA 55.400 55.400 55.980 -0.579 RESID 114 (H): CB 29.420 29.420 31.889 -2.469 RESID 114 (H): H 8.500 8.500 8.513 -0.013 RESID 115 (V): N 122.560 122.560 123.032 -0.472 RESID 115 (V): HA 4.090 4.090 4.337 -0.247 RESID 115 (V): C 175.460 175.460 173.959 1.501 RESID 115 (V): CA 61.980 61.980 61.854 0.126 RESID 115 (V): CB 32.860 32.860 33.429 -0.569 RESID 115 (V): H 8.160 8.160 8.282 -0.122 RESID 116 (A): N 128.130 128.130 128.298 -0.168 RESID 116 (A): HA 4.290 4.290 4.579 -0.289 RESID 116 (A): C 178.010 178.010 175.918 2.092 RESID 116 (A): CA 52.590 52.590 51.828 0.762 RESID 116 (A): CB 19.220 19.220 20.178 -0.958 RESID 116 (A): H 8.460 8.460 8.261 0.199 RESID 117 (G): N 108.640 108.640 106.962 1.678 RESID 117 (G): C 173.850 173.850 173.798 0.052 RESID 117 (G): CA 45.120 45.120 45.628 -0.508 RESID 117 (G): H 8.380 8.380 10.238 -1.858 RESID 118 (A): N 123.750 123.750 123.068 0.682 RESID 118 (A): HA 4.280 4.280 5.467 -1.187 RESID 118 (A): C 177.620 177.620 177.100 0.520 RESID 118 (A): CA 52.460 52.460 52.306 0.154 RESID 118 (A): CB 19.280 19.280 20.748 -1.468 RESID 118 (A): H 8.140 8.140 10.594 -2.454 RESID 119 (A): N 123.160 123.160 123.029 0.131 RESID 119 (A): HA 4.280 4.280 5.314 -1.034 RESID 119 (A): C 177.550 177.550 176.423 1.127 RESID 119 (A): CA 52.430 52.430 52.171 0.259 RESID 119 (A): CB 19.050 19.050 20.422 -1.372 RESID 119 (A): H 8.290 8.290 10.567 -2.277 RESID 120 (A): N 123.190 123.190 122.946 0.244 RESID 120 (A): HA 4.270 4.270 5.268 -0.998 RESID 120 (A): C 177.490 177.490 176.850 0.640 RESID 120 (A): CA 52.340 52.340 52.383 -0.043 RESID 120 (A): CB 19.140 19.140 20.200 -1.060 RESID 120 (A): H 8.190 8.190 10.586 -2.396 RESID 121 (A): N 123.140 123.140 124.140 -1.000 RESID 121 (A): HA 4.270 4.270 5.337 -1.067 RESID 121 (A): C 178.170 178.170 177.268 0.902 RESID 121 (A): CA 52.630 52.630 52.057 0.573 RESID 121 (A): CB 19.050 19.050 20.480 -1.430 RESID 121 (A): H 8.220 8.220 10.806 -2.586 RESID 122 (G): N 107.870 107.870 107.771 0.099 RESID 122 (G): C 173.660 173.660 173.928 -0.268 RESID 122 (G): CA 45.130 45.130 45.326 -0.196 RESID 122 (G): H 8.290 8.290 10.497 -2.207 RESID 123 (A): N 123.440 123.440 123.390 0.050 RESID 123 (A): HA 4.340 4.340 4.663 -0.323 RESID 123 (A): C 177.530 177.530 176.282 1.248 RESID 123 (A): CA 52.300 52.300 51.937 0.363 RESID 123 (A): CB 19.440 19.440 20.644 -1.204 RESID 123 (A): H 8.050 8.050 8.088 -0.038 RESID 124 (V): N 119.580 119.580 122.196 -2.616 RESID 124 (V): HA 4.110 4.110 4.341 -0.231 RESID 124 (V): C 176.310 176.310 175.303 1.007 RESID 124 (V): CA 62.180 62.180 62.313 -0.133 RESID 124 (V): CB 32.740 32.740 33.051 -0.311 RESID 124 (V): H 8.120 8.120 8.305 -0.185 RESID 125 (V): N 124.550 124.550 127.577 -3.027 RESID 125 (V): HA 4.090 4.090 4.273 -0.183 RESID 125 (V): C 176.620 176.620 176.794 -0.174 RESID 125 (V): CA 62.410 62.410 61.671 0.739 RESID 125 (V): CB 32.650 32.650 32.248 0.402 RESID 125 (V): H 8.260 8.260 8.544 -0.284 RESID 126 (G): N 113.040 113.040 114.744 -1.704 RESID 126 (G): C 174.620 174.620 175.124 -0.504 RESID 126 (G): CA 45.260 45.260 45.965 -0.705 RESID 126 (G): H 8.550 8.550 8.761 -0.211 RESID 127 (G): N 108.320 108.320 108.774 -0.454 RESID 127 (G): C 174.310 174.310 173.908 0.402 RESID 127 (G): CA 45.290 45.290 44.542 0.748 RESID 127 (G): H 8.240 8.240 7.794 0.446 RESID 128 (L): N 121.600 121.600 121.487 0.113 RESID 128 (L): HA 4.330 4.330 4.584 -0.254 RESID 128 (L): C 177.960 177.960 177.154 0.806 RESID 128 (L): CA 55.000 55.000 56.032 -1.032 RESID 128 (L): CB 42.370 42.370 42.792 -0.422 RESID 128 (L): H 8.220 8.220 7.959 0.261 RESID 129 (G): N 109.570 109.570 105.177 4.393 RESID 129 (G): C 174.680 174.680 173.902 0.778 RESID 129 (G): CA 46.070 46.070 44.345 1.725 RESID 129 (G): H 8.490 8.490 8.059 0.431 RESID 130 (G): N 108.930 108.930 108.731 0.199 RESID 130 (G): C 173.790 173.790 172.404 1.386 RESID 130 (G): CA 45.090 45.090 44.670 0.420 RESID 130 (G): H 8.310 8.310 8.053 0.257 RESID 131 (Y): N 117.690 117.690 118.955 -1.265 RESID 131 (Y): HA 4.460 4.460 5.154 -0.694 RESID 131 (Y): C 175.500 175.500 175.159 0.341 RESID 131 (Y): CA 57.990 57.990 55.932 2.058 RESID 131 (Y): CB 39.980 39.980 40.944 -0.964 RESID 131 (Y): H 7.770 7.770 7.990 -0.220 RESID 132 (M): N 120.920 120.920 122.611 -1.691 RESID 132 (M): HA 4.520 4.520 4.648 -0.128 RESID 132 (M): C 172.910 172.910 174.568 -1.658 RESID 132 (M): CA 53.730 53.730 54.537 -0.807 RESID 132 (M): CB 34.590 34.590 33.103 1.486 RESID 132 (M): H 9.060 9.060 8.736 0.324 RESID 133 (L): N 121.230 121.230 128.755 -7.525 RESID 133 (L): HA 4.490 4.490 4.717 -0.227 RESID 133 (L): C 178.220 178.220 176.647 1.573 RESID 133 (L): CA 53.370 53.370 54.297 -0.927 RESID 133 (L): CB 43.570 43.570 42.122 1.448 RESID 133 (L): H 8.070 8.070 8.277 -0.207 RESID 134 (G): N 114.740 114.740 114.097 0.643 RESID 134 (G): C 172.560 172.560 173.766 -1.206 RESID 134 (G): CA 44.970 44.970 44.918 0.052 RESID 134 (G): H 9.330 9.330 8.815 0.515 RESID 135 (S): N 112.910 112.910 114.720 -1.810 RESID 135 (S): HA 4.470 4.470 4.523 -0.053 RESID 135 (S): C 175.420 175.420 173.723 1.697 RESID 135 (S): CA 58.410 58.410 57.254 1.156 RESID 135 (S): CB 63.990 63.990 65.626 -1.636 RESID 135 (S): H 8.320 8.320 8.144 0.176 RESID 136 (V): N 121.940 121.940 123.376 -1.436 RESID 136 (V): HA 4.060 4.060 4.062 -0.002 RESID 136 (V): C 175.950 175.950 175.826 0.124 RESID 136 (V): CA 63.900 63.900 63.708 0.192 RESID 136 (V): CB 32.160 32.160 31.684 0.476 RESID 136 (V): H 8.490 8.490 8.530 -0.040 RESID 137 (M): N 125.490 125.490 127.238 -1.748 RESID 137 (M): HA 4.800 4.800 4.737 0.063 RESID 137 (M): C 175.290 175.290 176.258 -0.968 RESID 137 (M): CA 53.640 53.640 54.313 -0.673 RESID 137 (M): CB 36.990 36.990 36.146 0.844 RESID 137 (M): H 8.840 8.840 8.640 0.200 RESID 138 (S): N 116.140 116.140 117.593 -1.453 RESID 138 (S): HA 4.330 4.330 4.608 -0.278 RESID 138 (S): C 174.340 174.340 174.019 0.321 RESID 138 (S): CA 58.700 58.700 58.042 0.658 RESID 138 (S): CB 63.090 63.090 63.677 -0.587 RESID 138 (S): H 8.410 8.410 8.470 -0.060 RESID 139 (R): N 125.960 125.960 120.993 4.967 RESID 139 (R): HA 4.420 4.420 4.817 -0.397 RESID 139 (R): CA 54.950 54.950 53.620 1.330 RESID 139 (R): H 8.630 8.630 8.505 0.125 RESID 140 (P): HA 4.370 4.370 4.543 -0.173 RESID 140 (P): C 176.060 176.060 176.853 -0.793 RESID 140 (P): CA 62.450 62.450 62.309 0.141 RESID 140 (P): CB 32.250 32.250 32.398 -0.148 RESID 141 (L): N 125.110 125.110 120.164 4.946 RESID 141 (L): HA 4.570 4.570 4.613 -0.043 RESID 141 (L): C 175.950 175.950 176.123 -0.173 RESID 141 (L): CA 54.370 54.370 55.026 -0.656 RESID 141 (L): CB 40.290 40.290 42.388 -2.098 RESID 141 (L): H 8.660 8.660 8.046 0.614 RESID 142 (I): N 122.550 122.550 120.959 1.591 RESID 142 (I): HA 3.960 3.960 4.007 -0.047 RESID 142 (I): C 173.690 173.690 174.968 -1.278 RESID 142 (I): CA 59.170 59.170 59.880 -0.710 RESID 142 (I): CB 39.730 39.730 39.653 0.077 RESID 142 (I): H 7.080 7.080 7.832 -0.752 RESID 143 (H): N 122.200 122.200 123.175 -0.975 RESID 143 (H): HA 4.900 4.900 4.406 0.494 RESID 143 (H): C 174.570 174.570 174.941 -0.371 RESID 143 (H): CA 54.120 54.120 56.186 -2.066 RESID 143 (H): CB 29.190 29.190 29.075 0.115 RESID 143 (H): H 8.320 8.320 8.385 -0.065 RESID 144 (F): N 125.520 125.520 124.965 0.555 RESID 144 (F): HA 4.190 4.190 4.544 -0.354 RESID 144 (F): C 176.970 176.970 176.829 0.141 RESID 144 (F): CA 59.940 59.940 58.080 1.860 RESID 144 (F): CB 40.040 40.040 39.428 0.612 RESID 144 (F): H 10.200 10.200 8.278 1.922 RESID 145 (G): N 108.640 108.640 107.188 1.452 RESID 145 (G): C 173.200 173.200 173.856 -0.656 RESID 145 (G): CA 45.660 45.660 44.806 0.854 RESID 145 (G): H 9.010 9.010 8.604 0.406 RESID 146 (N): N 114.690 114.690 119.083 -4.393 RESID 146 (N): HA 4.860 4.860 5.106 -0.246 RESID 146 (N): C 174.220 174.220 174.804 -0.584 RESID 146 (N): CA 52.540 52.540 52.515 0.025 RESID 146 (N): CB 41.480 41.480 40.457 1.023 RESID 146 (N): H 7.290 7.290 8.132 -0.842 RESID 147 (D): N 123.680 123.680 125.929 -2.249 RESID 147 (D): HA 4.420 4.420 4.356 0.064 RESID 147 (D): C 177.620 177.620 178.313 -0.693 RESID 147 (D): CA 57.750 57.750 58.750 -1.000 RESID 147 (D): CB 41.050 41.050 40.793 0.257 RESID 147 (D): H 8.970 8.970 9.106 -0.136 RESID 148 (Y): N 119.920 119.920 119.493 0.427 RESID 148 (Y): HA 4.210 4.210 4.186 0.024 RESID 148 (Y): C 177.990 177.990 177.632 0.358 RESID 148 (Y): CA 61.630 61.630 61.390 0.240 RESID 148 (Y): CB 37.570 37.570 38.528 -0.958 RESID 148 (Y): H 8.350 8.350 8.439 -0.089 RESID 149 (E): N 119.510 119.510 118.779 0.731 RESID 149 (E): HA 3.520 3.520 3.882 -0.362 RESID 149 (E): C 177.750 177.750 178.826 -1.076 RESID 149 (E): CA 59.780 59.780 59.944 -0.164 RESID 149 (E): CB 29.370 29.370 29.185 0.185 RESID 149 (E): H 8.240 8.240 7.888 0.352 RESID 150 (D): N 117.840 117.840 120.771 -2.931 RESID 150 (D): HA 4.650 4.650 4.752 -0.102 RESID 150 (D): C 178.970 178.970 179.103 -0.133 RESID 150 (D): CA 58.630 58.630 57.683 0.947 RESID 150 (D): CB 41.040 41.040 40.941 0.099 RESID 150 (D): H 7.980 7.980 8.603 -0.623 RESID 151 (R): N 119.690 119.690 118.668 1.022 RESID 151 (R): HA 3.980 3.980 4.110 -0.130 RESID 151 (R): C 177.590 177.590 178.548 -0.958 RESID 151 (R): CA 59.510 59.510 58.885 0.625 RESID 151 (R): CB 29.870 29.870 30.271 -0.401 RESID 151 (R): H 8.110 8.110 8.117 -0.007 RESID 152 (Y): N 121.040 121.040 122.455 -1.415 RESID 152 (Y): HA 3.850 3.850 3.877 -0.027 RESID 152 (Y): C 179.570 179.570 177.580 1.990 RESID 152 (Y): CA 61.980 61.980 61.883 0.097 RESID 152 (Y): CB 38.480 38.480 38.228 0.252 RESID 152 (Y): H 8.420 8.420 8.089 0.331 RESID 153 (Y): N 119.300 119.300 119.559 -0.259 RESID 153 (Y): HA 4.260 4.260 4.179 0.081 RESID 153 (Y): C 176.530 176.530 177.202 -0.672 RESID 153 (Y): CA 61.260 61.260 61.512 -0.252 RESID 153 (Y): CB 38.490 38.490 38.754 -0.264 RESID 153 (Y): H 8.820 8.820 8.327 0.493 RESID 154 (R): N 116.710 116.710 117.129 -0.419 RESID 154 (R): HA 3.710 3.710 3.810 -0.100 RESID 154 (R): C 179.210 179.210 178.375 0.835 RESID 154 (R): CA 59.760 59.760 58.335 1.425 RESID 154 (R): CB 29.640 29.640 30.091 -0.451 RESID 154 (R): H 7.700 7.700 7.669 0.031 RESID 155 (E): N 115.840 115.840 116.140 -0.300 RESID 155 (E): HA 4.080 4.080 4.374 -0.294 RESID 155 (E): C 177.470 177.470 177.333 0.137 RESID 155 (E): CA 57.960 57.960 57.456 0.504 RESID 155 (E): CB 29.970 29.970 30.182 -0.212 RESID 155 (E): H 8.050 8.050 7.925 0.125 RESID 156 (N): N 115.060 115.060 117.404 -2.344 RESID 156 (N): HA 4.610 4.610 4.665 -0.055 RESID 156 (N): C 174.980 174.980 176.043 -1.063 RESID 156 (N): CA 54.290 54.290 53.483 0.807 RESID 156 (N): CB 40.820 40.820 38.616 2.204 RESID 156 (N): H 7.540 7.540 7.866 -0.326 RESID 157 (M): N 119.300 119.300 116.834 2.466 RESID 157 (M): HA 3.600 3.600 4.295 -0.695 RESID 157 (M): C 176.300 176.300 177.172 -0.872 RESID 157 (M): CA 59.740 59.740 57.965 1.775 RESID 157 (M): CB 32.290 32.290 32.209 0.081 RESID 157 (M): H 7.550 7.550 7.448 0.102 RESID 158 (Y): N 114.090 114.090 117.227 -3.137 RESID 158 (Y): HA 4.210 4.210 4.263 -0.053 RESID 158 (Y): C 175.940 175.940 175.977 -0.037 RESID 158 (Y): CA 59.100 59.100 58.989 0.111 RESID 158 (Y): CB 36.470 36.470 37.706 -1.236 RESID 158 (Y): H 7.620 7.620 8.114 -0.494 RESID 159 (R): N 118.560 118.560 118.002 0.558 RESID 159 (R): HA 4.050 4.050 3.884 0.166 RESID 159 (R): C 176.560 176.560 175.375 1.185 RESID 159 (R): CA 56.220 56.220 55.321 0.899 RESID 159 (R): CB 30.520 30.520 28.898 1.622 RESID 159 (R): H 7.480 7.480 6.523 0.957 RESID 160 (Y): N 120.140 120.140 119.397 0.743 RESID 160 (Y): HA 5.060 5.060 4.722 0.338 RESID 160 (Y): CA 54.140 54.140 54.494 -0.354 RESID 160 (Y): CB 35.900 35.900 39.640 -3.740 RESID 160 (Y): H 7.400 7.400 7.134 0.266 RESID 161 (P): HA 4.650 4.650 4.727 -0.077 RESID 161 (P): C 175.530 175.530 175.751 -0.221 RESID 161 (P): CA 63.670 63.670 62.898 0.772 RESID 161 (P): CB 32.920 32.920 33.024 -0.104 RESID 162 (N): N 115.570 115.570 114.532 1.038 RESID 162 (N): HA 4.740 4.740 4.792 -0.052 RESID 162 (N): C 172.810 172.810 173.591 -0.781 RESID 162 (N): CA 51.610 51.610 52.947 -1.337 RESID 162 (N): CB 37.810 37.810 40.450 -2.640 RESID 162 (N): H 8.480 8.480 8.618 -0.138 RESID 163 (Q): N 113.330 113.330 118.450 -5.120 RESID 163 (Q): HA 4.500 4.500 4.579 -0.079 RESID 163 (Q): C 174.750 174.750 173.846 0.904 RESID 163 (Q): CA 54.150 54.150 54.394 -0.244 RESID 163 (Q): CB 33.940 33.940 32.052 1.888 RESID 163 (Q): H 7.310 7.310 7.919 -0.609 RESID 164 (V): N 112.180 112.180 119.963 -7.783 RESID 164 (V): HA 4.870 4.870 4.303 0.567 RESID 164 (V): C 173.940 173.940 174.051 -0.111 RESID 164 (V): CA 58.590 58.590 60.814 -2.224 RESID 164 (V): CB 33.750 33.750 34.815 -1.065 RESID 164 (V): H 8.550 8.550 8.202 0.348 RESID 165 (Y): N 120.850 120.850 123.142 -2.292 RESID 165 (Y): HA 5.570 5.570 4.783 0.787 RESID 165 (Y): C 174.570 174.570 174.328 0.242 RESID 165 (Y): CA 57.020 57.020 56.936 0.084 RESID 165 (Y): CB 41.700 41.700 39.942 1.758 RESID 165 (Y): H 8.240 8.240 8.425 -0.185 RESID 166 (Y): N 111.060 111.060 118.002 -6.942 RESID 166 (Y): HA 4.780 4.780 5.038 -0.258 RESID 166 (Y): CA 55.860 55.860 55.778 0.082 RESID 166 (Y): CB 40.310 40.310 40.306 0.005 RESID 166 (Y): H 8.570 8.570 8.239 0.331 RESID 167 (R): HA 4.610 4.610 4.584 0.026 RESID 167 (R): CA 53.390 53.390 52.645 0.745 RESID 167 (R): CB 29.880 29.880 30.442 -0.562 RESID 168 (P): HA 4.590 4.590 4.215 0.375 RESID 168 (P): C 178.080 178.080 177.469 0.611 RESID 168 (P): CA 63.450 63.450 61.653 1.797 RESID 168 (P): CB 32.590 32.590 32.568 0.022 RESID 169 (V): N 119.390 119.390 117.006 2.384 RESID 169 (V): HA 4.260 4.260 3.533 0.727 RESID 169 (V): CA 64.950 64.950 64.078 0.872 RESID 169 (V): CB 32.420 32.420 31.552 0.868 RESID 169 (V): H 8.620 8.620 8.494 0.126 RESID 170 (D): C 173.380 173.380 175.700 -2.320 RESID 170 (D): CA 53.170 53.170 55.190 -2.020 RESID 170 (D): CB 38.660 38.660 40.181 -1.521 RESID 171 (Q): N 120.230 120.230 117.419 2.811 RESID 171 (Q): HA 4.440 4.440 4.365 0.075 RESID 171 (Q): CA 53.480 53.480 56.643 -3.163 RESID 171 (Q): H 7.940 7.940 7.568 0.372 RESID 173 (S): HA 4.580 4.580 4.431 0.149 RESID 173 (S): CA 59.150 59.150 58.412 0.738 RESID 173 (S): CB 64.020 64.020 63.943 0.077 RESID 174 (N): HA 4.720 4.720 4.724 -0.004 RESID 174 (N): C 173.900 173.900 176.358 -2.458 RESID 174 (N): CA 52.270 52.270 53.425 -1.155 RESID 174 (N): CB 40.220 40.220 39.605 0.616 RESID 175 (Q): N 119.830 119.830 124.758 -4.928 RESID 175 (Q): C 176.830 176.830 177.345 -0.515 RESID 175 (Q): CA 59.030 59.030 59.454 -0.424 RESID 175 (Q): H 8.620 8.620 9.008 -0.388 RESID 176 (N): N 117.150 117.150 116.888 0.262 RESID 176 (N): HA 4.210 4.210 4.270 -0.060 RESID 176 (N): C 177.870 177.870 177.203 0.667 RESID 176 (N): CA 56.490 56.490 55.668 0.822 RESID 176 (N): CB 37.680 37.680 37.877 -0.197 RESID 176 (N): H 8.400 8.400 8.656 -0.256 RESID 177 (N): N 118.450 118.450 116.802 1.648 RESID 177 (N): HA 4.550 4.550 4.242 0.308 RESID 177 (N): CA 56.000 56.000 56.629 -0.629 RESID 177 (N): CB 38.030 38.030 38.154 -0.124 RESID 177 (N): H 8.590 8.590 8.316 0.274 RESID 178 (F): C 177.640 177.640 177.383 0.257 RESID 178 (F): CA 60.890 60.890 60.088 0.802 RESID 179 (V): N 120.360 120.360 120.544 -0.184 RESID 179 (V): HA 3.440 3.440 3.308 0.132 RESID 179 (V): C 176.790 176.790 177.866 -1.076 RESID 179 (V): CA 67.570 67.570 66.315 1.255 RESID 179 (V): CB 31.950 31.950 30.938 1.012 RESID 179 (V): H 8.900 8.900 7.132 1.768 RESID 180 (H): N 116.660 116.660 119.898 -3.238 RESID 180 (H): HA 4.300 4.300 4.270 0.030 RESID 180 (H): C 176.980 176.980 177.215 -0.235 RESID 180 (H): CA 59.300 59.300 59.480 -0.180 RESID 180 (H): CB 28.350 28.350 29.913 -1.563 RESID 180 (H): H 8.370 8.370 8.076 0.294 RESID 181 (D): N 118.500 118.500 119.547 -1.047 RESID 181 (D): HA 4.540 4.540 4.351 0.189 RESID 181 (D): C 176.030 176.030 178.317 -2.287 RESID 181 (D): CA 57.230 57.230 57.005 0.225 RESID 181 (D): CB 40.980 40.980 40.630 0.350 RESID 181 (D): H 7.530 7.530 7.780 -0.250 RESID 182 (C): N 119.410 119.410 120.880 -1.470 RESID 182 (C): HA 4.670 4.670 4.398 0.272 RESID 182 (C): C 177.170 177.170 176.842 0.328 RESID 182 (C): CA 58.660 58.660 62.154 -3.494 RESID 182 (C): CB 40.730 40.730 26.427 14.303 RESID 182 (C): H 8.030 8.030 8.376 -0.346 RESID 183 (V): N 124.440 124.440 120.657 3.783 RESID 183 (V): HA 3.610 3.610 3.696 -0.086 RESID 183 (V): C 176.980 176.980 177.576 -0.596 RESID 183 (V): CA 66.470 66.470 65.766 0.704 RESID 183 (V): CB 31.920 31.920 31.305 0.615 RESID 183 (V): H 9.150 9.150 7.529 1.621 RESID 184 (N): N 115.940 115.940 118.866 -2.926 RESID 184 (N): HA 4.280 4.280 4.396 -0.116 RESID 184 (N): C 177.630 177.630 177.981 -0.351 RESID 184 (N): CA 56.550 56.550 56.611 -0.061 RESID 184 (N): CB 38.820 38.820 38.629 0.191 RESID 184 (N): H 7.640 7.640 7.287 0.353 RESID 185 (I): N 116.240 116.240 120.040 -3.800 RESID 185 (I): HA 3.790 3.790 3.646 0.144 RESID 185 (I): C 177.450 177.450 177.898 -0.448 RESID 185 (I): CA 61.530 61.530 64.173 -2.643 RESID 185 (I): CB 37.060 37.060 36.194 0.866 RESID 185 (I): H 8.310 8.310 8.215 0.095 RESID 186 (T): N 117.950 117.950 116.269 1.681 RESID 186 (T): HA 4.010 4.010 4.136 -0.126 RESID 186 (T): C 177.170 177.170 177.531 -0.361 RESID 186 (T): CA 68.360 68.360 66.596 1.764 RESID 186 (T): CB 68.220 68.220 68.648 -0.428 RESID 186 (T): H 7.980 7.980 7.678 0.302 RESID 187 (V): N 118.820 118.820 121.561 -2.741 RESID 187 (V): HA 3.770 3.770 3.755 0.015 RESID 187 (V): C 177.150 177.150 178.368 -1.218 RESID 187 (V): CA 66.040 66.040 66.021 0.019 RESID 187 (V): CB 31.310 31.310 31.194 0.116 RESID 187 (V): H 8.510 8.510 7.944 0.566 RESID 188 (K): N 120.040 120.040 117.673 2.367 RESID 188 (K): HA 4.240 4.240 4.088 0.152 RESID 188 (K): C 176.870 176.870 177.030 -0.160 RESID 188 (K): CA 57.250 57.250 57.147 0.103 RESID 188 (K): CB 32.550 32.550 32.450 0.100 RESID 188 (K): H 7.400 7.400 7.834 -0.434 RESID 199 (E): N 120.200 120.200 121.966 -1.766 RESID 199 (E): HA 4.320 4.320 3.595 0.725 RESID 199 (E): C 175.350 175.350 175.000 0.350 RESID 199 (E): CA 56.160 56.160 55.488 0.672 RESID 199 (E): CB 30.890 30.890 30.740 0.150 RESID 199 (E): H 8.210 8.210 8.246 -0.036 RESID 200 (N): N 116.110 116.110 115.807 0.303 RESID 200 (N): HA 4.490 4.490 4.276 0.214 RESID 200 (N): C 174.550 174.550 174.216 0.334 RESID 200 (N): CA 53.650 53.650 53.717 -0.067 RESID 200 (N): CB 37.650 37.650 36.585 1.065 RESID 200 (N): H 8.550 8.550 8.238 0.312 RESID 201 (F): N 118.760 118.760 116.966 1.794 RESID 201 (F): HA 5.250 5.250 4.631 0.619 RESID 201 (F): C 176.890 176.890 176.591 0.299 RESID 201 (F): CA 56.260 56.260 57.175 -0.916 RESID 201 (F): CB 39.450 39.450 39.799 -0.349 RESID 201 (F): H 8.070 8.070 7.190 0.880 RESID 202 (T): N 114.850 114.850 114.675 0.175 RESID 202 (T): HA 4.580 4.580 4.638 -0.059 RESID 202 (T): C 175.130 175.130 175.563 -0.433 RESID 202 (T): CA 60.520 60.520 61.154 -0.634 RESID 202 (T): CB 71.820 71.820 70.824 0.996 RESID 202 (T): H 9.400 9.400 8.458 0.942 RESID 203 (E): N 119.840 119.840 122.336 -2.496 RESID 203 (E): HA 4.040 4.040 4.003 0.037 RESID 203 (E): C 178.710 178.710 178.440 0.270 RESID 203 (E): CA 59.770 59.770 59.836 -0.066 RESID 203 (E): CB 29.200 29.200 28.913 0.287 RESID 203 (E): H 9.020 9.020 8.928 0.092 RESID 204 (T): N 115.470 115.470 114.218 1.252 RESID 204 (T): HA 3.810 3.810 4.170 -0.360 RESID 204 (T): C 175.160 175.160 176.485 -1.325 RESID 204 (T): CA 66.190 66.190 65.378 0.812 RESID 204 (T): CB 68.840 68.840 68.507 0.332 RESID 204 (T): H 7.940 7.940 8.062 -0.122 RESID 205 (D): N 119.510 119.510 122.637 -3.127 RESID 205 (D): HA 4.480 4.480 4.547 -0.067 RESID 205 (D): C 177.520 177.520 178.429 -0.909 RESID 205 (D): CA 57.500 57.500 57.295 0.205 RESID 205 (D): CB 41.510 41.510 40.401 1.109 RESID 205 (D): H 7.560 7.560 8.174 -0.614 RESID 206 (I): N 119.500 119.500 118.787 0.713 RESID 206 (I): HA 3.460 3.460 3.744 -0.283 RESID 206 (I): C 177.090 177.090 177.849 -0.759 RESID 206 (I): CA 64.570 64.570 65.451 -0.881 RESID 206 (I): CB 37.290 37.290 37.911 -0.621 RESID 206 (I): H 8.160 8.160 8.172 -0.012 RESID 207 (K): N 119.160 119.160 120.121 -0.961 RESID 207 (K): HA 4.050 4.050 4.033 0.017 RESID 207 (K): C 179.780 179.780 178.735 1.045 RESID 207 (K): CA 59.090 59.090 59.021 0.069 RESID 207 (K): CB 32.180 32.180 31.819 0.361 RESID 207 (K): H 7.670 7.670 7.404 0.266 RESID 208 (I): N 119.070 119.070 119.592 -0.522 RESID 208 (I): HA 3.760 3.760 3.602 0.158 RESID 208 (I): C 177.870 177.870 177.838 0.032 RESID 208 (I): CA 63.980 63.980 65.017 -1.037 RESID 208 (I): CB 37.780 37.780 37.742 0.038 RESID 208 (I): H 7.690 7.690 7.201 0.489 RESID 209 (M): N 118.890 118.890 119.262 -0.372 RESID 209 (M): HA 3.760 3.760 3.619 0.141 RESID 209 (M): C 177.920 177.920 177.818 0.102 RESID 209 (M): CA 59.020 59.020 58.946 0.074 RESID 209 (M): CB 32.990 32.990 32.009 0.981 RESID 209 (M): H 8.850 8.850 8.125 0.725 RESID 210 (E): N 117.940 117.940 118.441 -0.501 RESID 210 (E): HA 3.670 3.670 3.895 -0.225 RESID 210 (E): C 178.230 178.230 178.821 -0.591 RESID 210 (E): CA 60.740 60.740 59.712 1.028 RESID 210 (E): CB 28.930 28.930 29.444 -0.514 RESID 210 (E): H 8.540 8.540 8.002 0.538 RESID 211 (R): N 116.430 116.430 119.444 -3.014 RESID 211 (R): HA 4.200 4.200 4.162 0.038 RESID 211 (R): C 179.080 179.080 178.879 0.201 RESID 211 (R): CA 58.390 58.390 58.663 -0.273 RESID 211 (R): CB 30.430 30.430 29.917 0.513 RESID 211 (R): H 7.240 7.240 7.560 -0.320 RESID 212 (V): N 120.190 120.190 120.874 -0.684 RESID 212 (V): HA 3.470 3.470 3.518 -0.048 RESID 212 (V): C 177.760 177.760 177.917 -0.157 RESID 212 (V): CA 66.300 66.300 66.511 -0.211 RESID 212 (V): CB 32.790 32.790 31.040 1.750 RESID 212 (V): H 8.050 8.050 8.307 -0.257 RESID 213 (V): N 119.080 119.080 118.610 0.470 RESID 213 (V): HA 3.680 3.680 3.566 0.114 RESID 213 (V): C 177.530 177.530 177.624 -0.094 RESID 213 (V): CA 65.980 65.980 66.567 -0.587 RESID 213 (V): CB 31.040 31.040 31.647 -0.607 RESID 213 (V): H 9.200 9.200 8.237 0.963 RESID 214 (E): N 120.860 120.860 120.460 0.400 RESID 214 (E): HA 3.550 3.550 3.872 -0.322 RESID 214 (E): C 177.540 177.540 178.459 -0.919 RESID 214 (E): CA 60.980 60.980 59.726 1.254 RESID 214 (E): CB 29.190 29.190 29.651 -0.461 RESID 214 (E): H 7.880 7.880 7.973 -0.093 RESID 215 (Q): N 114.450 114.450 117.429 -2.979 RESID 215 (Q): HA 3.960 3.960 4.064 -0.104 RESID 215 (Q): C 178.900 178.900 178.514 0.386 RESID 215 (Q): CA 58.610 58.610 58.177 0.433 RESID 215 (Q): CB 27.690 27.690 27.949 -0.259 RESID 215 (Q): H 7.060 7.060 8.158 -1.098 RESID 216 (M): N 119.440 119.440 119.299 0.141 RESID 216 (M): HA 4.140 4.140 4.249 -0.109 RESID 216 (M): C 178.310 178.310 178.006 0.304 RESID 216 (M): CA 59.710 59.710 56.930 2.780 RESID 216 (M): CB 34.550 34.550 31.868 2.682 RESID 216 (M): H 7.920 7.920 7.467 0.453 RESID 217 (C): N 118.970 118.970 118.196 0.774 RESID 217 (C): HA 4.380 4.380 4.097 0.283 RESID 217 (C): C 176.910 176.910 177.966 -1.056 RESID 217 (C): CA 59.860 59.860 62.929 -3.069 RESID 217 (C): CB 41.940 41.940 26.113 15.827 RESID 217 (C): H 9.240 9.240 7.995 1.245 RESID 218 (I): N 123.890 123.890 118.051 5.839 RESID 218 (I): HA 3.500 3.500 3.803 -0.303 RESID 218 (I): C 177.990 177.990 177.521 0.469 RESID 218 (I): CA 66.820 66.820 65.270 1.550 RESID 218 (I): CB 38.080 38.080 36.926 1.154 RESID 218 (I): H 8.310 8.310 7.598 0.712 RESID 219 (T): N 118.720 118.720 114.816 3.904 RESID 219 (T): HA 3.900 3.900 3.913 -0.013 RESID 219 (T): C 176.710 176.710 176.770 -0.060 RESID 219 (T): CA 67.190 67.190 67.126 0.063 RESID 219 (T): CB 68.130 68.130 68.563 -0.433 RESID 219 (T): H 8.080 8.080 7.823 0.257 RESID 220 (Q): N 122.330 122.330 119.819 2.511 RESID 220 (Q): HA 3.620 3.620 4.120 -0.500 RESID 220 (Q): C 177.170 177.170 177.930 -0.760 RESID 220 (Q): CA 58.660 58.660 58.697 -0.036 RESID 220 (Q): CB 28.140 28.140 28.497 -0.357 RESID 220 (Q): H 8.750 8.750 7.918 0.832 RESID 221 (Y): N 120.710 120.710 122.160 -1.450 RESID 221 (Y): HA 2.880 2.880 4.276 -1.396 RESID 221 (Y): C 178.180 178.180 177.705 0.475 RESID 221 (Y): CA 62.050 62.050 60.879 1.171 RESID 221 (Y): CB 36.970 36.970 38.118 -1.148 RESID 221 (Y): H 8.610 8.610 7.560 1.050 RESID 222 (Q): N 120.070 120.070 117.533 2.537 RESID 222 (Q): HA 3.710 3.710 3.798 -0.088 RESID 222 (Q): C 178.660 178.660 179.019 -0.359 RESID 222 (Q): CA 59.080 59.080 58.167 0.913 RESID 222 (Q): CB 27.470 27.470 27.686 -0.216 RESID 222 (Q): H 8.210 8.210 8.598 -0.388 RESID 223 (R): N 118.900 118.900 119.175 -0.275 RESID 223 (R): HA 3.950 3.950 4.179 -0.229 RESID 223 (R): C 179.570 179.570 178.866 0.704 RESID 223 (R): CA 59.190 59.190 58.594 0.596 RESID 223 (R): CB 30.440 30.440 29.964 0.476 RESID 223 (R): H 8.030 8.030 7.577 0.453 RESID 224 (E): N 117.480 117.480 120.472 -2.992 RESID 224 (E): HA 4.010 4.010 4.180 -0.170 RESID 224 (E): C 178.890 178.890 179.093 -0.203 RESID 224 (E): CA 57.740 57.740 59.365 -1.625 RESID 224 (E): CB 29.890 29.890 29.562 0.327 RESID 224 (E): H 8.260 8.260 8.199 0.061 RESID 225 (S): N 114.930 114.930 115.539 -0.609 RESID 225 (S): HA 3.950 3.950 4.182 -0.232 RESID 225 (S): C 175.620 175.620 177.127 -1.507 RESID 225 (S): CA 61.020 61.020 61.459 -0.438 RESID 225 (S): CB 62.680 62.680 62.790 -0.110 RESID 225 (S): H 8.310 8.310 8.655 -0.345 RESID 226 (Q): N 120.300 120.300 121.310 -1.010 RESID 226 (Q): HA 4.120 4.120 4.074 0.046 RESID 226 (Q): C 177.260 177.260 178.485 -1.225 RESID 226 (Q): CA 57.910 57.910 58.552 -0.642 RESID 226 (Q): CB 28.280 28.280 28.200 0.080 RESID 226 (Q): H 7.620 7.620 7.550 0.070 RESID 227 (A): N 120.920 120.920 122.300 -1.380 RESID 227 (A): HA 4.150 4.150 4.154 -0.004 RESID 227 (A): C 178.710 178.710 179.802 -1.092 RESID 227 (A): CA 53.900 53.900 54.841 -0.941 RESID 227 (A): CB 18.480 18.480 18.350 0.130 RESID 227 (A): H 7.590 7.590 7.743 -0.153 RESID 228 (Y): N 118.610 118.610 119.798 -1.188 RESID 228 (Y): HA 4.210 4.210 4.178 0.032 RESID 228 (Y): C 176.800 176.800 177.357 -0.557 RESID 228 (Y): CA 59.850 59.850 61.672 -1.822 RESID 228 (Y): CB 38.680 38.680 38.706 -0.026 RESID 228 (Y): H 7.920 7.920 8.351 -0.431 RESID 229 (Y): N 118.570 118.570 118.438 0.132 RESID 229 (Y): HA 4.360 4.360 4.126 0.234 RESID 229 (Y): C 176.350 176.350 177.648 -1.298 RESID 229 (Y): CA 59.010 59.010 61.630 -2.620 RESID 229 (Y): CB 38.220 38.220 39.046 -0.826 RESID 229 (Y): H 7.860 7.860 8.176 -0.316 RESID 230 (Q): N 119.850 119.850 118.387 1.463 RESID 230 (Q): HA 4.210 4.210 4.232 -0.022 RESID 230 (Q): C 176.050 176.050 176.990 -0.940 RESID 230 (Q): CA 56.250 56.250 57.242 -0.992 RESID 230 (Q): CB 28.860 28.860 29.350 -0.490 RESID 230 (Q): H 7.920 7.920 7.891 0.029 RESID 231 (R): N 120.850 120.850 119.660 1.190 RESID 231 (R): HA 4.240 4.240 4.377 -0.137 RESID 231 (R): C 176.890 176.890 175.899 0.991 RESID 231 (R): CA 56.640 56.640 55.840 0.800 RESID 231 (R): CB 30.690 30.690 31.020 -0.331 RESID 231 (R): H 7.980 7.980 8.102 -0.122 RESID 232 (G): N 109.450 109.450 107.705 1.745 RESID 232 (G): C 173.560 173.560 173.507 0.053 RESID 232 (G): CA 45.140 45.140 44.690 0.450 RESID 232 (G): H 8.250 8.250 8.479 -0.229 RESID 233 (A): N 124.050 124.050 122.261 1.789 RESID 233 (A): HA 4.340 4.340 4.658 -0.318 RESID 233 (A): C 176.870 176.870 176.994 -0.124 RESID 233 (A): CA 52.390 52.390 51.786 0.604 RESID 233 (A): CB 19.440 19.440 19.230 0.210 RESID 233 (A): H 8.080 8.080 8.051 0.029 N HA C CA CB H RESID 94 (L): 3.446 -0.596 1.041 0.678 -1.198 -0.063 RESID 95 (V): 1.726 0.014 ----- -0.309 0.441 -0.257 RESID 96 (P): ----- -0.142 -0.079 0.366 0.046 ----- RESID 97 (R): -1.160 -0.137 0.644 0.202 0.429 0.039 RESID 98 (G): -0.977 ----- 0.604 -0.287 ----- -0.008 RESID 99 (S): -1.147 -0.119 0.396 1.090 0.066 0.501 RESID 100 (H): -5.130 -0.121 -0.143 -0.313 -0.537 -0.022 RESID 101 (M): 0.490 -0.479 0.939 0.279 -1.612 -0.320 RESID 102 (S): -0.654 -0.366 1.322 0.423 -1.016 -0.201 RESID 103 (N): 1.198 -0.128 1.131 0.256 -0.613 0.003 RESID 104 (K): 0.434 0.088 ----- -0.911 -0.263 -0.141 RESID 105 (P): ----- 0.073 0.242 -0.688 0.088 ----- RESID 106 (S): 3.325 0.129 0.513 -0.749 1.416 0.331 RESID 107 (K): 3.577 0.179 ----- -0.820 -0.773 0.460 RESID 108 (P): ----- -0.034 0.133 0.028 0.255 ----- RESID 109 (K): -2.165 -0.227 0.200 0.682 -0.423 0.035 RESID 110 (T): 0.761 -0.170 -0.280 0.142 -0.400 -0.090 RESID 111 (N): -0.899 -0.402 0.758 0.063 -0.578 -0.001 RESID 112 (M): 1.347 -0.140 1.199 0.980 -1.975 0.083 RESID 113 (K): 1.146 -0.414 0.810 0.337 -0.612 -0.015 RESID 114 (H): -2.112 -0.132 0.873 -0.579 -2.469 -0.013 RESID 115 (V): -0.472 -0.247 1.501 0.126 -0.569 -0.122 RESID 116 (A): -0.168 -0.289 2.092 0.762 -0.958 0.199 RESID 117 (G): 1.678 ----- 0.052 -0.508 ----- -1.858 RESID 118 (A): 0.682 -1.187 0.520 0.154 -1.468 -2.454 RESID 119 (A): 0.131 -1.034 1.127 0.259 -1.372 -2.277 RESID 120 (A): 0.244 -0.998 0.640 -0.043 -1.060 -2.396 RESID 121 (A): -1.000 -1.067 0.902 0.573 -1.430 -2.586 RESID 122 (G): 0.099 ----- -0.268 -0.196 ----- -2.207 RESID 123 (A): 0.050 -0.323 1.248 0.363 -1.204 -0.038 RESID 124 (V): -2.616 -0.231 1.007 -0.133 -0.311 -0.185 RESID 125 (V): -3.027 -0.183 -0.174 0.739 0.402 -0.284 RESID 126 (G): -1.704 ----- -0.504 -0.705 ----- -0.211 RESID 127 (G): -0.454 ----- 0.402 0.748 ----- 0.446 RESID 128 (L): 0.113 -0.254 0.806 -1.032 -0.422 0.261 RESID 129 (G): 4.393 ----- 0.778 1.725 ----- 0.431 RESID 130 (G): 0.199 ----- 1.386 0.420 ----- 0.257 RESID 131 (Y): -1.265 -0.694 0.341 2.058 -0.964 -0.220 RESID 132 (M): -1.691 -0.128 -1.658 -0.807 1.486 0.324 RESID 133 (L): -7.525 -0.227 1.573 -0.927 1.448 -0.207 RESID 134 (G): 0.643 ----- -1.206 0.052 ----- 0.515 RESID 135 (S): -1.810 -0.053 1.697 1.156 -1.636 0.176 RESID 136 (V): -1.436 -0.002 0.124 0.192 0.476 -0.040 RESID 137 (M): -1.748 0.063 -0.968 -0.673 0.844 0.200 RESID 138 (S): -1.453 -0.278 0.321 0.658 -0.587 -0.060 RESID 139 (R): 4.967 -0.397 ----- 1.330 ----- 0.125 RESID 140 (P): ----- -0.173 -0.793 0.141 -0.148 ----- RESID 141 (L): 4.946 -0.043 -0.173 -0.656 -2.098 0.614 RESID 142 (I): 1.591 -0.047 -1.278 -0.710 0.077 -0.752 RESID 143 (H): -0.975 0.494 -0.371 -2.066 0.115 -0.065 RESID 144 (F): 0.555 -0.354 0.141 1.860 0.612 1.922 RESID 145 (G): 1.452 ----- -0.656 0.854 ----- 0.406 RESID 146 (N): -4.393 -0.246 -0.584 0.025 1.023 -0.842 RESID 147 (D): -2.249 0.064 -0.693 -1.000 0.257 -0.136 RESID 148 (Y): 0.427 0.024 0.358 0.240 -0.958 -0.089 RESID 149 (E): 0.731 -0.362 -1.076 -0.164 0.185 0.352 RESID 150 (D): -2.931 -0.102 -0.133 0.947 0.099 -0.623 RESID 151 (R): 1.022 -0.130 -0.958 0.625 -0.401 -0.007 RESID 152 (Y): -1.415 -0.027 1.990 0.097 0.252 0.331 RESID 153 (Y): -0.259 0.081 -0.672 -0.252 -0.264 0.493 RESID 154 (R): -0.419 -0.100 0.835 1.425 -0.451 0.031 RESID 155 (E): -0.300 -0.294 0.137 0.504 -0.212 0.125 RESID 156 (N): -2.344 -0.055 -1.063 0.807 2.204 -0.326 RESID 157 (M): 2.466 -0.695 -0.872 1.775 0.081 0.102 RESID 158 (Y): -3.137 -0.053 -0.037 0.111 -1.236 -0.494 RESID 159 (R): 0.558 0.166 1.185 0.899 1.622 0.957 RESID 160 (Y): 0.743 0.338 ----- -0.354 -3.740 0.266 RESID 161 (P): ----- -0.077 -0.221 0.772 -0.104 ----- RESID 162 (N): 1.038 -0.052 -0.781 -1.337 -2.640 -0.138 RESID 163 (Q): -5.120 -0.079 0.904 -0.244 1.888 -0.609 RESID 164 (V): -7.783 0.567 -0.111 -2.224 -1.065 0.348 RESID 165 (Y): -2.292 0.787 0.242 0.084 1.758 -0.185 RESID 166 (Y): -6.942 -0.258 ----- 0.082 0.005 0.331 RESID 167 (R): ----- 0.026 ----- 0.745 -0.562 ----- RESID 168 (P): ----- 0.375 0.611 1.797 0.022 ----- RESID 169 (V): 2.384 0.727 ----- 0.872 0.868 0.126 RESID 170 (D): ----- ----- -2.320 -2.020 -1.521 ----- RESID 171 (Q): 2.811 0.075 ----- -3.163 ----- 0.372 RESID 173 (S): ----- 0.149 ----- 0.738 0.077 ----- RESID 174 (N): ----- -0.004 -2.458 -1.155 0.616 ----- RESID 175 (Q): -4.928 ----- -0.515 -0.424 ----- -0.388 RESID 176 (N): 0.262 -0.060 0.667 0.822 -0.197 -0.256 RESID 177 (N): 1.648 0.308 ----- -0.629 -0.124 0.274 RESID 178 (F): ----- ----- 0.257 0.802 ----- ----- RESID 179 (V): -0.184 0.132 -1.076 1.255 1.012 1.768 RESID 180 (H): -3.238 0.030 -0.235 -0.180 -1.563 0.294 RESID 181 (D): -1.047 0.189 -2.287 0.225 0.350 -0.250 RESID 182 (C): -1.470 0.272 0.328 -3.494 14.303 -0.346 RESID 183 (V): 3.783 -0.086 -0.596 0.704 0.615 1.621 RESID 184 (N): -2.926 -0.116 -0.351 -0.061 0.191 0.353 RESID 185 (I): -3.800 0.144 -0.448 -2.643 0.866 0.095 RESID 186 (T): 1.681 -0.126 -0.361 1.764 -0.428 0.302 RESID 187 (V): -2.741 0.015 -1.218 0.019 0.116 0.566 RESID 188 (K): 2.367 0.152 -0.160 0.103 0.100 -0.434 RESID 199 (E): -1.766 0.725 0.350 0.672 0.150 -0.036 RESID 200 (N): 0.303 0.214 0.334 -0.067 1.065 0.312 RESID 201 (F): 1.794 0.619 0.299 -0.916 -0.349 0.880 RESID 202 (T): 0.175 -0.059 -0.433 -0.634 0.996 0.942 RESID 203 (E): -2.496 0.037 0.270 -0.066 0.287 0.092 RESID 204 (T): 1.252 -0.360 -1.325 0.812 0.332 -0.122 RESID 205 (D): -3.127 -0.067 -0.909 0.205 1.109 -0.614 RESID 206 (I): 0.713 -0.283 -0.759 -0.881 -0.621 -0.012 RESID 207 (K): -0.961 0.017 1.045 0.069 0.361 0.266 RESID 208 (I): -0.522 0.158 0.032 -1.037 0.038 0.489 RESID 209 (M): -0.372 0.141 0.102 0.074 0.981 0.725 RESID 210 (E): -0.501 -0.225 -0.591 1.028 -0.514 0.538 RESID 211 (R): -3.014 0.038 0.201 -0.273 0.513 -0.320 RESID 212 (V): -0.684 -0.048 -0.157 -0.211 1.750 -0.257 RESID 213 (V): 0.470 0.114 -0.094 -0.587 -0.607 0.963 RESID 214 (E): 0.400 -0.322 -0.919 1.254 -0.461 -0.093 RESID 215 (Q): -2.979 -0.104 0.386 0.433 -0.259 -1.098 RESID 216 (M): 0.141 -0.109 0.304 2.780 2.682 0.453 RESID 217 (C): 0.774 0.283 -1.056 -3.069 15.827 1.245 RESID 218 (I): 5.839 -0.303 0.469 1.550 1.154 0.712 RESID 219 (T): 3.904 -0.013 -0.060 0.063 -0.433 0.257 RESID 220 (Q): 2.511 -0.500 -0.760 -0.036 -0.357 0.832 RESID 221 (Y): -1.450 -1.396 0.475 1.171 -1.148 1.050 RESID 222 (Q): 2.537 -0.088 -0.359 0.913 -0.216 -0.388 RESID 223 (R): -0.275 -0.229 0.704 0.596 0.476 0.453 RESID 224 (E): -2.992 -0.170 -0.203 -1.625 0.327 0.061 RESID 225 (S): -0.609 -0.232 -1.507 -0.438 -0.110 -0.345 RESID 226 (Q): -1.010 0.046 -1.225 -0.642 0.080 0.070 RESID 227 (A): -1.380 -0.004 -1.092 -0.941 0.130 -0.153 RESID 228 (Y): -1.188 0.032 -0.557 -1.822 -0.026 -0.431 RESID 229 (Y): 0.132 0.234 -1.298 -2.620 -0.826 -0.316 RESID 230 (Q): 1.463 -0.022 -0.940 -0.992 -0.490 0.029 RESID 231 (R): 1.190 -0.137 0.991 0.800 -0.331 -0.122 RESID 232 (G): 1.745 ----- 0.053 0.450 ----- -0.229 RESID 233 (A): 1.789 -0.318 -0.124 0.604 0.210 0.029 DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 119 Average Difference: 0.319 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 138 Average Difference: 0.092 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 119 Average Difference: 0.000 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 130 Average Difference: -0.022 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 2.225 ppm Count: 115 Average Difference: -0.141 +/- 2.231 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 119 Average Difference: -0.001 +/- 0.715 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 111.729 -1.219 RESID 93 (G): C 173.680 173.680 173.939 -0.259 RESID 93 (G): CA 45.150 45.150 45.270 -0.120 RESID 93 (G): H 8.410 8.410 8.359 0.051 RESID 94 (L): N 121.790 121.790 121.163 0.627 RESID 94 (L): HA 4.360 4.360 4.236 0.124 RESID 94 (L): C 177.120 177.120 175.809 1.311 RESID 94 (L): CA 54.970 54.970 54.765 0.205 RESID 94 (L): CB 42.380 42.380 42.254 0.126 RESID 94 (L): H 8.100 8.100 7.926 0.174 RESID 95 (V): N 123.550 123.550 123.222 0.328 RESID 95 (V): HA 4.380 4.380 4.453 -0.073 RESID 95 (V): CA 59.800 59.800 60.469 -0.669 RESID 95 (V): CB 32.550 32.550 33.250 -0.700 RESID 95 (V): H 8.200 8.200 8.123 0.077 RESID 96 (P): HA 4.390 4.390 4.573 -0.183 RESID 96 (P): C 176.840 176.840 175.768 1.072 RESID 96 (P): CA 63.040 63.040 63.072 -0.032 RESID 96 (P): CB 32.080 32.080 31.936 0.144 RESID 97 (R): N 122.000 122.000 122.773 -0.773 RESID 97 (R): HA 4.300 4.300 4.573 -0.273 RESID 97 (R): C 176.970 176.970 175.032 1.938 RESID 97 (R): CA 56.300 56.300 55.136 1.164 RESID 97 (R): CB 30.810 30.810 31.570 -0.760 RESID 97 (R): H 8.490 8.490 8.594 -0.104 RESID 98 (G): N 110.160 110.160 108.837 1.323 RESID 98 (G): C 173.990 173.990 172.849 1.141 RESID 98 (G): CA 45.140 45.140 44.530 0.610 RESID 98 (G): H 8.460 8.460 8.174 0.286 RESID 99 (S): N 115.360 115.360 115.018 0.342 RESID 99 (S): HA 4.420 4.420 4.669 -0.249 RESID 99 (S): C 174.380 174.380 173.209 1.171 RESID 99 (S): CA 58.240 58.240 57.567 0.673 RESID 99 (S): CB 63.840 63.840 65.234 -1.394 RESID 99 (S): H 8.220 8.220 8.477 -0.257 RESID 100 (H): N 120.670 120.670 119.201 1.469 RESID 100 (H): HA 4.700 4.700 5.135 -0.435 RESID 100 (H): C 174.540 174.540 173.864 0.676 RESID 100 (H): CA 55.590 55.590 55.521 0.069 RESID 100 (H): CB 29.370 29.370 30.414 -1.044 RESID 100 (H): H 8.580 8.580 8.244 0.336 RESID 101 (M): N 121.760 121.760 121.176 0.584 RESID 101 (M): HA 4.480 4.480 4.741 -0.261 RESID 101 (M): C 175.990 175.990 174.723 1.267 RESID 101 (M): CA 55.430 55.430 54.813 0.617 RESID 101 (M): CB 32.880 32.880 34.376 -1.496 RESID 101 (M): H 8.360 8.360 8.518 -0.158 RESID 102 (S): N 117.190 117.190 113.873 3.317 RESID 102 (S): HA 4.470 4.470 4.907 -0.437 RESID 102 (S): C 174.070 174.070 173.035 1.035 RESID 102 (S): CA 58.140 58.140 57.868 0.272 RESID 102 (S): CB 63.790 63.790 63.703 0.087 RESID 102 (S): H 8.400 8.400 8.716 -0.316 RESID 103 (N): N 121.100 121.100 119.196 1.904 RESID 103 (N): HA 4.710 4.710 4.758 -0.048 RESID 103 (N): C 174.720 174.720 173.987 0.733 RESID 103 (N): CA 53.020 53.020 52.819 0.201 RESID 103 (N): CB 38.900 38.900 39.890 -0.990 RESID 103 (N): H 8.460 8.460 7.649 0.811 RESID 104 (K): N 122.740 122.740 121.717 1.023 RESID 104 (K): HA 4.590 4.590 4.552 0.038 RESID 104 (K): CA 54.190 54.190 54.993 -0.803 RESID 104 (K): CB 32.540 32.540 32.260 0.280 RESID 104 (K): H 8.270 8.270 8.453 -0.183 RESID 105 (P): HA 4.450 4.450 4.370 0.080 RESID 105 (P): C 176.860 176.860 176.431 0.429 RESID 105 (P): CA 63.010 63.010 63.767 -0.757 RESID 105 (P): CB 32.130 32.130 32.325 -0.195 RESID 106 (S): N 116.950 116.950 113.808 3.142 RESID 106 (S): HA 4.440 4.440 4.164 0.276 RESID 106 (S): C 174.080 174.080 173.405 0.675 RESID 106 (S): CA 58.060 58.060 58.499 -0.439 RESID 106 (S): CB 63.990 63.990 62.147 1.843 RESID 106 (S): H 8.460 8.460 8.070 0.390 RESID 107 (K): N 124.140 124.140 117.721 6.419 RESID 107 (K): HA 4.610 4.610 4.071 0.539 RESID 107 (K): CA 54.190 54.190 55.946 -1.756 RESID 107 (K): CB 32.590 32.590 31.768 0.822 RESID 107 (K): H 8.350 8.350 8.181 0.169 RESID 108 (P): HA 4.410 4.410 4.426 -0.016 RESID 108 (P): C 176.770 176.770 177.044 -0.274 RESID 108 (P): CA 62.960 62.960 63.024 -0.064 RESID 108 (P): CB 32.180 32.180 32.075 0.105 RESID 109 (K): N 121.980 121.980 124.537 -2.557 RESID 109 (K): HA 4.330 4.330 4.641 -0.311 RESID 109 (K): C 176.780 176.780 176.109 0.671 RESID 109 (K): CA 56.350 56.350 56.025 0.325 RESID 109 (K): CB 32.940 32.940 33.037 -0.097 RESID 109 (K): H 8.520 8.520 8.511 0.009 RESID 110 (T): N 115.200 115.200 116.723 -1.523 RESID 110 (T): HA 4.330 4.330 4.588 -0.258 RESID 110 (T): C 173.910 173.910 173.707 0.203 RESID 110 (T): CA 61.620 61.620 61.493 0.127 RESID 110 (T): CB 69.940 69.940 69.563 0.377 RESID 110 (T): H 8.140 8.140 8.226 -0.086 RESID 111 (N): N 121.260 121.260 120.613 0.647 RESID 111 (N): HA 4.710 4.710 4.826 -0.116 RESID 111 (N): C 174.990 174.990 175.049 -0.059 RESID 111 (N): CA 53.050 53.050 52.993 0.057 RESID 111 (N): CB 38.680 38.680 38.816 -0.136 RESID 111 (N): H 8.550 8.550 8.460 0.090 RESID 112 (M): N 121.220 121.220 116.664 4.556 RESID 112 (M): HA 4.430 4.430 4.732 -0.302 RESID 112 (M): C 175.960 175.960 175.230 0.730 RESID 112 (M): CA 55.430 55.430 55.386 0.044 RESID 112 (M): CB 32.810 32.810 31.755 1.055 RESID 112 (M): H 8.340 8.340 8.360 -0.020 RESID 113 (K): N 122.300 122.300 120.880 1.420 RESID 113 (K): HA 4.240 4.240 4.513 -0.273 RESID 113 (K): C 176.120 176.120 174.883 1.237 RESID 113 (K): CA 56.350 56.350 55.720 0.630 RESID 113 (K): CB 33.020 33.020 35.788 -2.768 RESID 113 (K): H 8.310 8.310 7.786 0.524 RESID 114 (H): N 120.480 120.480 119.504 0.976 RESID 114 (H): HA 4.680 4.680 4.892 -0.212 RESID 114 (H): C 174.320 174.320 174.224 0.096 RESID 114 (H): CA 55.400 55.400 55.624 -0.224 RESID 114 (H): CB 29.420 29.420 30.404 -0.984 RESID 114 (H): H 8.500 8.500 8.391 0.109 RESID 115 (V): N 122.560 122.560 123.513 -0.953 RESID 115 (V): HA 4.090 4.090 4.295 -0.205 RESID 115 (V): C 175.460 175.460 175.288 0.172 RESID 115 (V): CA 61.980 61.980 61.780 0.200 RESID 115 (V): CB 32.860 32.860 34.585 -1.725 RESID 115 (V): H 8.160 8.160 8.474 -0.314 RESID 116 (A): N 128.130 128.130 127.590 0.540 RESID 116 (A): HA 4.290 4.290 4.770 -0.480 RESID 116 (A): C 178.010 178.010 176.896 1.114 RESID 116 (A): CA 52.590 52.590 51.777 0.813 RESID 116 (A): CB 19.220 19.220 20.276 -1.056 RESID 116 (A): H 8.460 8.460 8.322 0.138 RESID 117 (G): N 108.640 108.640 107.801 0.839 RESID 117 (G): C 173.850 173.850 172.857 0.993 RESID 117 (G): CA 45.120 45.120 45.196 -0.076 RESID 117 (G): H 8.380 8.380 8.363 0.017 RESID 118 (A): N 123.750 123.750 122.365 1.385 RESID 118 (A): HA 4.280 4.280 4.681 -0.401 RESID 118 (A): C 177.620 177.620 176.160 1.460 RESID 118 (A): CA 52.460 52.460 51.985 0.475 RESID 118 (A): CB 19.280 19.280 20.337 -1.057 RESID 118 (A): H 8.140 8.140 8.242 -0.102 RESID 119 (A): N 123.160 123.160 122.630 0.530 RESID 119 (A): HA 4.280 4.280 4.850 -0.570 RESID 119 (A): C 177.550 177.550 176.129 1.421 RESID 119 (A): CA 52.430 52.430 52.260 0.170 RESID 119 (A): CB 19.050 19.050 20.206 -1.156 RESID 119 (A): H 8.290 8.290 8.417 -0.127 RESID 120 (A): N 123.190 123.190 123.038 0.152 RESID 120 (A): HA 4.270 4.270 4.696 -0.426 RESID 120 (A): C 177.490 177.490 175.682 1.808 RESID 120 (A): CA 52.340 52.340 52.223 0.117 RESID 120 (A): CB 19.140 19.140 20.119 -0.980 RESID 120 (A): H 8.190 8.190 8.410 -0.220 RESID 121 (A): N 123.140 123.140 123.496 -0.356 RESID 121 (A): HA 4.270 4.270 5.089 -0.819 RESID 121 (A): C 178.170 178.170 177.160 1.010 RESID 121 (A): CA 52.630 52.630 52.344 0.286 RESID 121 (A): CB 19.050 19.050 20.171 -1.121 RESID 121 (A): H 8.220 8.220 10.063 -1.843 RESID 122 (G): N 107.870 107.870 108.978 -1.108 RESID 122 (G): C 173.660 173.660 173.454 0.206 RESID 122 (G): CA 45.130 45.130 44.931 0.200 RESID 122 (G): H 8.290 8.290 8.384 -0.094 RESID 123 (A): N 123.440 123.440 124.607 -1.167 RESID 123 (A): HA 4.340 4.340 4.789 -0.449 RESID 123 (A): C 177.530 177.530 176.779 0.751 RESID 123 (A): CA 52.300 52.300 52.014 0.286 RESID 123 (A): CB 19.440 19.440 20.765 -1.325 RESID 123 (A): H 8.050 8.050 8.153 -0.103 RESID 124 (V): N 119.580 119.580 122.869 -3.289 RESID 124 (V): HA 4.110 4.110 4.432 -0.322 RESID 124 (V): C 176.310 176.310 175.651 0.659 RESID 124 (V): CA 62.180 62.180 61.612 0.568 RESID 124 (V): CB 32.740 32.740 32.457 0.283 RESID 124 (V): H 8.120 8.120 8.379 -0.259 RESID 125 (V): N 124.550 124.550 126.807 -2.257 RESID 125 (V): HA 4.090 4.090 4.440 -0.350 RESID 125 (V): C 176.620 176.620 175.961 0.659 RESID 125 (V): CA 62.410 62.410 62.366 0.044 RESID 125 (V): CB 32.650 32.650 33.966 -1.316 RESID 125 (V): H 8.260 8.260 8.296 -0.036 RESID 126 (G): N 113.040 113.040 116.069 -3.029 RESID 126 (G): C 174.620 174.620 174.181 0.439 RESID 126 (G): CA 45.260 45.260 45.188 0.072 RESID 126 (G): H 8.550 8.550 8.459 0.091 RESID 127 (G): N 108.320 108.320 109.322 -1.002 RESID 127 (G): C 174.310 174.310 175.448 -1.138 RESID 127 (G): CA 45.290 45.290 45.672 -0.382 RESID 127 (G): H 8.240 8.240 8.337 -0.097 RESID 128 (L): N 121.600 121.600 122.030 -0.430 RESID 128 (L): HA 4.330 4.330 4.351 -0.021 RESID 128 (L): C 177.960 177.960 178.077 -0.117 RESID 128 (L): CA 55.000 55.000 54.806 0.194 RESID 128 (L): CB 42.370 42.370 42.377 -0.007 RESID 128 (L): H 8.220 8.220 8.001 0.219 RESID 129 (G): N 109.570 109.570 107.069 2.501 RESID 129 (G): C 174.680 174.680 174.963 -0.283 RESID 129 (G): CA 46.070 46.070 45.443 0.627 RESID 129 (G): H 8.490 8.490 8.286 0.204 RESID 130 (G): N 108.930 108.930 106.148 2.782 RESID 130 (G): C 173.790 173.790 172.617 1.173 RESID 130 (G): CA 45.090 45.090 45.018 0.072 RESID 130 (G): H 8.310 8.310 8.094 0.216 RESID 131 (Y): N 117.690 117.690 118.304 -0.614 RESID 131 (Y): HA 4.460 4.460 4.710 -0.250 RESID 131 (Y): C 175.500 175.500 174.662 0.838 RESID 131 (Y): CA 57.990 57.990 57.046 0.944 RESID 131 (Y): CB 39.980 39.980 41.051 -1.071 RESID 131 (Y): H 7.770 7.770 7.678 0.092 RESID 132 (M): N 120.920 120.920 121.083 -0.163 RESID 132 (M): HA 4.520 4.520 4.829 -0.309 RESID 132 (M): C 172.910 172.910 174.424 -1.514 RESID 132 (M): CA 53.730 53.730 55.093 -1.363 RESID 132 (M): CB 34.590 34.590 35.048 -0.458 RESID 132 (M): H 9.060 9.060 8.465 0.595 RESID 133 (L): N 121.230 121.230 123.729 -2.499 RESID 133 (L): HA 4.490 4.490 4.874 -0.384 RESID 133 (L): C 178.220 178.220 176.907 1.313 RESID 133 (L): CA 53.370 53.370 54.809 -1.439 RESID 133 (L): CB 43.570 43.570 43.571 -0.001 RESID 133 (L): H 8.070 8.070 8.439 -0.369 RESID 134 (G): N 114.740 114.740 113.151 1.589 RESID 134 (G): C 172.560 172.560 173.943 -1.383 RESID 134 (G): CA 44.970 44.970 44.747 0.223 RESID 134 (G): H 9.330 9.330 8.913 0.417 RESID 135 (S): N 112.910 112.910 115.273 -2.363 RESID 135 (S): HA 4.470 4.470 4.521 -0.051 RESID 135 (S): C 175.420 175.420 173.796 1.624 RESID 135 (S): CA 58.410 58.410 57.250 1.160 RESID 135 (S): CB 63.990 63.990 65.224 -1.234 RESID 135 (S): H 8.320 8.320 8.196 0.124 RESID 136 (V): N 121.940 121.940 122.300 -0.360 RESID 136 (V): HA 4.060 4.060 3.810 0.250 RESID 136 (V): C 175.950 175.950 175.840 0.110 RESID 136 (V): CA 63.900 63.900 63.630 0.270 RESID 136 (V): CB 32.160 32.160 31.751 0.409 RESID 136 (V): H 8.490 8.490 8.327 0.163 RESID 137 (M): N 125.490 125.490 127.544 -2.054 RESID 137 (M): HA 4.800 4.800 4.732 0.068 RESID 137 (M): C 175.290 175.290 175.798 -0.508 RESID 137 (M): CA 53.640 53.640 54.655 -1.015 RESID 137 (M): CB 36.990 36.990 35.905 1.085 RESID 137 (M): H 8.840 8.840 8.438 0.402 RESID 138 (S): N 116.140 116.140 116.775 -0.635 RESID 138 (S): HA 4.330 4.330 4.427 -0.097 RESID 138 (S): C 174.340 174.340 174.393 -0.053 RESID 138 (S): CA 58.700 58.700 58.813 -0.113 RESID 138 (S): CB 63.090 63.090 63.853 -0.763 RESID 138 (S): H 8.410 8.410 8.542 -0.132 RESID 139 (R): N 125.960 125.960 122.850 3.110 RESID 139 (R): HA 4.420 4.420 4.775 -0.355 RESID 139 (R): CA 54.950 54.950 53.670 1.280 RESID 139 (R): H 8.630 8.630 8.563 0.067 RESID 140 (P): HA 4.370 4.370 4.440 -0.070 RESID 140 (P): C 176.060 176.060 176.604 -0.544 RESID 140 (P): CA 62.450 62.450 62.266 0.184 RESID 140 (P): CB 32.250 32.250 32.319 -0.069 RESID 141 (L): N 125.110 125.110 122.204 2.906 RESID 141 (L): HA 4.570 4.570 4.489 0.081 RESID 141 (L): C 175.950 175.950 177.448 -1.498 RESID 141 (L): CA 54.370 54.370 55.122 -0.752 RESID 141 (L): CB 40.290 40.290 42.145 -1.855 RESID 141 (L): H 8.660 8.660 8.144 0.516 RESID 142 (I): N 122.550 122.550 121.842 0.708 RESID 142 (I): HA 3.960 3.960 3.926 0.034 RESID 142 (I): C 173.690 173.690 175.075 -1.385 RESID 142 (I): CA 59.170 59.170 60.081 -0.911 RESID 142 (I): CB 39.730 39.730 38.988 0.742 RESID 142 (I): H 7.080 7.080 8.087 -1.007 RESID 143 (H): N 122.200 122.200 122.660 -0.460 RESID 143 (H): HA 4.900 4.900 4.528 0.372 RESID 143 (H): C 174.570 174.570 174.876 -0.306 RESID 143 (H): CA 54.120 54.120 55.162 -1.042 RESID 143 (H): CB 29.190 29.190 29.442 -0.252 RESID 143 (H): H 8.320 8.320 8.179 0.141 RESID 144 (F): N 125.520 125.520 124.380 1.140 RESID 144 (F): HA 4.190 4.190 4.542 -0.352 RESID 144 (F): C 176.970 176.970 176.967 0.003 RESID 144 (F): CA 59.940 59.940 58.299 1.641 RESID 144 (F): CB 40.040 40.040 39.584 0.456 RESID 144 (F): H 10.200 10.200 8.852 1.348 RESID 145 (G): N 108.640 108.640 107.180 1.460 RESID 145 (G): C 173.200 173.200 174.157 -0.957 RESID 145 (G): CA 45.660 45.660 44.948 0.712 RESID 145 (G): H 9.010 9.010 8.762 0.248 RESID 146 (N): N 114.690 114.690 119.461 -4.771 RESID 146 (N): HA 4.860 4.860 5.130 -0.270 RESID 146 (N): C 174.220 174.220 174.979 -0.759 RESID 146 (N): CA 52.540 52.540 51.972 0.568 RESID 146 (N): CB 41.480 41.480 40.524 0.956 RESID 146 (N): H 7.290 7.290 8.070 -0.780 RESID 147 (D): N 123.680 123.680 125.514 -1.834 RESID 147 (D): HA 4.420 4.420 4.365 0.055 RESID 147 (D): C 177.620 177.620 178.354 -0.734 RESID 147 (D): CA 57.750 57.750 57.418 0.332 RESID 147 (D): CB 41.050 41.050 40.786 0.264 RESID 147 (D): H 8.970 8.970 9.096 -0.126 RESID 148 (Y): N 119.920 119.920 120.123 -0.203 RESID 148 (Y): HA 4.210 4.210 4.220 -0.010 RESID 148 (Y): C 177.990 177.990 177.721 0.269 RESID 148 (Y): CA 61.630 61.630 61.662 -0.032 RESID 148 (Y): CB 37.570 37.570 38.702 -1.132 RESID 148 (Y): H 8.350 8.350 8.232 0.118 RESID 149 (E): N 119.510 119.510 118.725 0.785 RESID 149 (E): HA 3.520 3.520 3.818 -0.298 RESID 149 (E): C 177.750 177.750 179.017 -1.267 RESID 149 (E): CA 59.780 59.780 59.503 0.277 RESID 149 (E): CB 29.370 29.370 28.900 0.470 RESID 149 (E): H 8.240 8.240 8.112 0.128 RESID 150 (D): N 117.840 117.840 120.306 -2.466 RESID 150 (D): HA 4.650 4.650 4.958 -0.308 RESID 150 (D): C 178.970 178.970 178.904 0.066 RESID 150 (D): CA 58.630 58.630 57.752 0.878 RESID 150 (D): CB 41.040 41.040 41.098 -0.058 RESID 150 (D): H 7.980 7.980 8.515 -0.535 RESID 151 (R): N 119.690 119.690 118.126 1.564 RESID 151 (R): HA 3.980 3.980 4.123 -0.143 RESID 151 (R): C 177.590 177.590 178.748 -1.158 RESID 151 (R): CA 59.510 59.510 58.707 0.803 RESID 151 (R): CB 29.870 29.870 30.311 -0.441 RESID 151 (R): H 8.110 8.110 7.901 0.209 RESID 152 (Y): N 121.040 121.040 122.403 -1.363 RESID 152 (Y): HA 3.850 3.850 3.969 -0.119 RESID 152 (Y): C 179.570 179.570 177.544 2.026 RESID 152 (Y): CA 61.980 61.980 61.998 -0.018 RESID 152 (Y): CB 38.480 38.480 38.263 0.217 RESID 152 (Y): H 8.420 8.420 8.177 0.243 RESID 153 (Y): N 119.300 119.300 119.943 -0.643 RESID 153 (Y): HA 4.260 4.260 4.134 0.126 RESID 153 (Y): C 176.530 176.530 177.111 -0.581 RESID 153 (Y): CA 61.260 61.260 61.316 -0.057 RESID 153 (Y): CB 38.490 38.490 38.732 -0.242 RESID 153 (Y): H 8.820 8.820 8.171 0.649 RESID 154 (R): N 116.710 116.710 117.672 -0.962 RESID 154 (R): HA 3.710 3.710 3.743 -0.033 RESID 154 (R): C 179.210 179.210 178.446 0.764 RESID 154 (R): CA 59.760 59.760 58.755 1.005 RESID 154 (R): CB 29.640 29.640 30.052 -0.412 RESID 154 (R): H 7.700 7.700 7.618 0.082 RESID 155 (E): N 115.840 115.840 116.047 -0.207 RESID 155 (E): HA 4.080 4.080 4.340 -0.260 RESID 155 (E): C 177.470 177.470 176.945 0.525 RESID 155 (E): CA 57.960 57.960 57.396 0.564 RESID 155 (E): CB 29.970 29.970 29.928 0.042 RESID 155 (E): H 8.050 8.050 7.710 0.340 RESID 156 (N): N 115.060 115.060 117.423 -2.363 RESID 156 (N): HA 4.610 4.610 4.735 -0.125 RESID 156 (N): C 174.980 174.980 176.050 -1.070 RESID 156 (N): CA 54.290 54.290 53.390 0.900 RESID 156 (N): CB 40.820 40.820 38.572 2.248 RESID 156 (N): H 7.540 7.540 7.464 0.076 RESID 157 (M): N 119.300 119.300 117.726 1.574 RESID 157 (M): HA 3.600 3.600 4.364 -0.764 RESID 157 (M): C 176.300 176.300 177.180 -0.880 RESID 157 (M): CA 59.740 59.740 57.983 1.758 RESID 157 (M): CB 32.290 32.290 32.000 0.290 RESID 157 (M): H 7.550 7.550 7.442 0.108 RESID 158 (Y): N 114.090 114.090 117.399 -3.309 RESID 158 (Y): HA 4.210 4.210 4.248 -0.038 RESID 158 (Y): C 175.940 175.940 176.066 -0.126 RESID 158 (Y): CA 59.100 59.100 59.177 -0.077 RESID 158 (Y): CB 36.470 36.470 37.637 -1.167 RESID 158 (Y): H 7.620 7.620 8.145 -0.525 RESID 159 (R): N 118.560 118.560 117.965 0.595 RESID 159 (R): HA 4.050 4.050 3.907 0.143 RESID 159 (R): C 176.560 176.560 175.364 1.196 RESID 159 (R): CA 56.220 56.220 55.283 0.937 RESID 159 (R): CB 30.520 30.520 28.977 1.543 RESID 159 (R): H 7.480 7.480 6.612 0.868 RESID 160 (Y): N 120.140 120.140 119.408 0.732 RESID 160 (Y): HA 5.060 5.060 4.737 0.323 RESID 160 (Y): CA 54.140 54.140 54.545 -0.405 RESID 160 (Y): CB 35.900 35.900 39.751 -3.851 RESID 160 (Y): H 7.400 7.400 7.217 0.183 RESID 161 (P): HA 4.650 4.650 4.641 0.009 RESID 161 (P): C 175.530 175.530 176.024 -0.494 RESID 161 (P): CA 63.670 63.670 62.586 1.084 RESID 161 (P): CB 32.920 32.920 33.423 -0.503 RESID 162 (N): N 115.570 115.570 115.785 -0.215 RESID 162 (N): HA 4.740 4.740 4.691 0.049 RESID 162 (N): C 172.810 172.810 175.285 -2.475 RESID 162 (N): CA 51.610 51.610 53.947 -2.337 RESID 162 (N): CB 37.810 37.810 39.184 -1.374 RESID 162 (N): H 8.480 8.480 8.550 -0.070 RESID 163 (Q): N 113.330 113.330 119.058 -5.728 RESID 163 (Q): HA 4.500 4.500 4.450 0.050 RESID 163 (Q): C 174.750 174.750 174.484 0.266 RESID 163 (Q): CA 54.150 54.150 54.856 -0.706 RESID 163 (Q): CB 33.940 33.940 30.579 3.361 RESID 163 (Q): H 7.310 7.310 7.834 -0.524 RESID 164 (V): N 112.180 112.180 113.607 -1.427 RESID 164 (V): HA 4.870 4.870 4.298 0.572 RESID 164 (V): C 173.940 173.940 173.831 0.109 RESID 164 (V): CA 58.590 58.590 59.839 -1.249 RESID 164 (V): CB 33.750 33.750 34.592 -0.842 RESID 164 (V): H 8.550 8.550 7.803 0.747 RESID 165 (Y): N 120.850 120.850 122.656 -1.806 RESID 165 (Y): HA 5.570 5.570 5.642 -0.072 RESID 165 (Y): C 174.570 174.570 175.507 -0.937 RESID 165 (Y): CA 57.020 57.020 56.229 0.791 RESID 165 (Y): CB 41.700 41.700 39.819 1.881 RESID 165 (Y): H 8.240 8.240 7.875 0.365 RESID 166 (Y): N 111.060 111.060 118.846 -7.786 RESID 166 (Y): HA 4.780 4.780 5.153 -0.373 RESID 166 (Y): CA 55.860 55.860 55.537 0.323 RESID 166 (Y): CB 40.310 40.310 40.416 -0.106 RESID 166 (Y): H 8.570 8.570 8.122 0.448 RESID 167 (R): HA 4.610 4.610 4.634 -0.024 RESID 167 (R): CA 53.390 53.390 53.039 0.351 RESID 167 (R): CB 29.880 29.880 31.664 -1.784 RESID 168 (P): HA 4.590 4.590 4.293 0.297 RESID 168 (P): C 178.080 178.080 176.149 1.931 RESID 168 (P): CA 63.450 63.450 62.612 0.838 RESID 168 (P): CB 32.590 32.590 32.164 0.425 RESID 169 (V): N 119.390 119.390 121.437 -2.047 RESID 169 (V): HA 4.260 4.260 3.566 0.694 RESID 169 (V): CA 64.950 64.950 63.267 1.683 RESID 169 (V): CB 32.420 32.420 31.644 0.776 RESID 169 (V): H 8.620 8.620 8.160 0.460 RESID 170 (D): C 173.380 173.380 174.697 -1.317 RESID 170 (D): CA 53.170 53.170 53.851 -0.681 RESID 170 (D): CB 38.660 38.660 38.702 -0.042 RESID 171 (Q): N 120.230 120.230 116.069 4.161 RESID 171 (Q): HA 4.440 4.440 4.486 -0.046 RESID 171 (Q): CA 53.480 53.480 54.361 -0.881 RESID 171 (Q): H 7.940 7.940 7.151 0.789 RESID 173 (S): HA 4.580 4.580 4.498 0.082 RESID 173 (S): CA 59.150 59.150 57.588 1.562 RESID 173 (S): CB 64.020 64.020 65.195 -1.175 RESID 174 (N): HA 4.720 4.720 4.651 0.069 RESID 174 (N): C 173.900 173.900 176.598 -2.698 RESID 174 (N): CA 52.270 52.270 53.572 -1.302 RESID 174 (N): CB 40.220 40.220 38.532 1.688 RESID 175 (Q): N 119.830 119.830 121.213 -1.383 RESID 175 (Q): C 176.830 176.830 177.218 -0.388 RESID 175 (Q): CA 59.030 59.030 59.246 -0.216 RESID 175 (Q): H 8.620 8.620 8.642 -0.022 RESID 176 (N): N 117.150 117.150 117.048 0.102 RESID 176 (N): HA 4.210 4.210 4.260 -0.050 RESID 176 (N): C 177.870 177.870 177.119 0.751 RESID 176 (N): CA 56.490 56.490 56.081 0.409 RESID 176 (N): CB 37.680 37.680 37.812 -0.132 RESID 176 (N): H 8.400 8.400 8.537 -0.137 RESID 177 (N): N 118.450 118.450 118.581 -0.131 RESID 177 (N): HA 4.550 4.550 4.485 0.065 RESID 177 (N): CA 56.000 56.000 56.925 -0.925 RESID 177 (N): CB 38.030 38.030 38.625 -0.595 RESID 177 (N): H 8.590 8.590 8.047 0.543 RESID 178 (F): C 177.640 177.640 177.427 0.213 RESID 178 (F): CA 60.890 60.890 60.312 0.578 RESID 179 (V): N 120.360 120.360 121.638 -1.278 RESID 179 (V): HA 3.440 3.440 3.290 0.150 RESID 179 (V): C 176.790 176.790 177.927 -1.137 RESID 179 (V): CA 67.570 67.570 66.444 1.126 RESID 179 (V): CB 31.950 31.950 30.925 1.025 RESID 179 (V): H 8.900 8.900 7.683 1.217 RESID 180 (H): N 116.660 116.660 118.017 -1.357 RESID 180 (H): HA 4.300 4.300 4.223 0.077 RESID 180 (H): C 176.980 176.980 176.715 0.265 RESID 180 (H): CA 59.300 59.300 59.173 0.127 RESID 180 (H): CB 28.350 28.350 30.548 -2.198 RESID 180 (H): H 8.370 8.370 8.036 0.334 RESID 181 (D): N 118.500 118.500 120.022 -1.522 RESID 181 (D): HA 4.540 4.540 4.412 0.128 RESID 181 (D): C 176.030 176.030 178.153 -2.123 RESID 181 (D): CA 57.230 57.230 56.963 0.267 RESID 181 (D): CB 40.980 40.980 41.208 -0.228 RESID 181 (D): H 7.530 7.530 8.008 -0.478 RESID 182 (C): N 119.410 119.410 117.720 1.690 RESID 182 (C): HA 4.670 4.670 4.459 0.211 RESID 182 (C): C 177.170 177.170 177.064 0.106 RESID 182 (C): CA 58.660 58.660 60.924 -2.264 RESID 182 (C): CB 40.730 40.730 26.218 14.512 RESID 182 (C): H 8.030 8.030 8.326 -0.296 RESID 183 (V): N 124.440 124.440 121.494 2.946 RESID 183 (V): HA 3.610 3.610 3.674 -0.064 RESID 183 (V): C 176.980 176.980 177.362 -0.382 RESID 183 (V): CA 66.470 66.470 65.962 0.508 RESID 183 (V): CB 31.920 31.920 31.691 0.229 RESID 183 (V): H 9.150 9.150 7.575 1.575 RESID 184 (N): N 115.940 115.940 118.189 -2.249 RESID 184 (N): HA 4.280 4.280 4.453 -0.173 RESID 184 (N): C 177.630 177.630 177.710 -0.080 RESID 184 (N): CA 56.550 56.550 56.031 0.520 RESID 184 (N): CB 38.820 38.820 38.483 0.337 RESID 184 (N): H 7.640 7.640 7.321 0.319 RESID 185 (I): N 116.240 116.240 120.464 -4.224 RESID 185 (I): HA 3.790 3.790 3.695 0.095 RESID 185 (I): C 177.450 177.450 177.871 -0.421 RESID 185 (I): CA 61.530 61.530 64.260 -2.730 RESID 185 (I): CB 37.060 37.060 36.498 0.562 RESID 185 (I): H 8.310 8.310 7.653 0.657 RESID 186 (T): N 117.950 117.950 115.545 2.405 RESID 186 (T): HA 4.010 4.010 4.132 -0.122 RESID 186 (T): C 177.170 177.170 177.241 -0.071 RESID 186 (T): CA 68.360 68.360 66.511 1.849 RESID 186 (T): CB 68.220 68.220 68.449 -0.229 RESID 186 (T): H 7.980 7.980 7.697 0.283 RESID 187 (V): N 118.820 118.820 117.426 1.394 RESID 187 (V): HA 3.770 3.770 4.001 -0.231 RESID 187 (V): C 177.150 177.150 177.568 -0.418 RESID 187 (V): CA 66.040 66.040 64.807 1.233 RESID 187 (V): CB 31.310 31.310 31.091 0.219 RESID 187 (V): H 8.510 8.510 7.548 0.962 RESID 188 (K): N 120.040 120.040 118.284 1.756 RESID 188 (K): HA 4.240 4.240 4.112 0.128 RESID 188 (K): C 176.870 176.870 177.403 -0.533 RESID 188 (K): CA 57.250 57.250 57.437 -0.187 RESID 188 (K): CB 32.550 32.550 32.643 -0.093 RESID 188 (K): H 7.400 7.400 7.473 -0.073 RESID 199 (E): N 120.200 120.200 120.768 -0.568 RESID 199 (E): HA 4.320 4.320 3.487 0.833 RESID 199 (E): C 175.350 175.350 175.162 0.188 RESID 199 (E): CA 56.160 56.160 55.766 0.394 RESID 199 (E): CB 30.890 30.890 30.497 0.393 RESID 199 (E): H 8.210 8.210 8.265 -0.055 RESID 200 (N): N 116.110 116.110 116.283 -0.173 RESID 200 (N): HA 4.490 4.490 4.289 0.201 RESID 200 (N): C 174.550 174.550 174.360 0.190 RESID 200 (N): CA 53.650 53.650 53.692 -0.042 RESID 200 (N): CB 37.650 37.650 37.630 0.021 RESID 200 (N): H 8.550 8.550 8.136 0.414 RESID 201 (F): N 118.760 118.760 115.637 3.123 RESID 201 (F): HA 5.250 5.250 4.584 0.666 RESID 201 (F): C 176.890 176.890 176.603 0.287 RESID 201 (F): CA 56.260 56.260 56.642 -0.382 RESID 201 (F): CB 39.450 39.450 39.827 -0.377 RESID 201 (F): H 8.070 8.070 7.242 0.828 RESID 202 (T): N 114.850 114.850 112.785 2.065 RESID 202 (T): HA 4.580 4.580 4.580 -0.000 RESID 202 (T): C 175.130 175.130 175.789 -0.659 RESID 202 (T): CA 60.520 60.520 60.853 -0.333 RESID 202 (T): CB 71.820 71.820 71.382 0.438 RESID 202 (T): H 9.400 9.400 8.330 1.070 RESID 203 (E): N 119.840 119.840 121.093 -1.253 RESID 203 (E): HA 4.040 4.040 4.054 -0.014 RESID 203 (E): C 178.710 178.710 177.954 0.756 RESID 203 (E): CA 59.770 59.770 59.584 0.186 RESID 203 (E): CB 29.200 29.200 29.092 0.108 RESID 203 (E): H 9.020 9.020 8.945 0.075 RESID 204 (T): N 115.470 115.470 114.665 0.805 RESID 204 (T): HA 3.810 3.810 4.253 -0.443 RESID 204 (T): C 175.160 175.160 176.732 -1.572 RESID 204 (T): CA 66.190 66.190 65.416 0.774 RESID 204 (T): CB 68.840 68.840 68.514 0.326 RESID 204 (T): H 7.940 7.940 7.711 0.229 RESID 205 (D): N 119.510 119.510 124.021 -4.511 RESID 205 (D): HA 4.480 4.480 4.567 -0.087 RESID 205 (D): C 177.520 177.520 178.447 -0.927 RESID 205 (D): CA 57.500 57.500 57.608 -0.109 RESID 205 (D): CB 41.510 41.510 40.379 1.131 RESID 205 (D): H 7.560 7.560 8.219 -0.659 RESID 206 (I): N 119.500 119.500 119.133 0.367 RESID 206 (I): HA 3.460 3.460 3.781 -0.321 RESID 206 (I): C 177.090 177.090 177.936 -0.846 RESID 206 (I): CA 64.570 64.570 65.436 -0.866 RESID 206 (I): CB 37.290 37.290 37.834 -0.544 RESID 206 (I): H 8.160 8.160 8.176 -0.016 RESID 207 (K): N 119.160 119.160 120.122 -0.962 RESID 207 (K): HA 4.050 4.050 4.388 -0.338 RESID 207 (K): C 179.780 179.780 178.726 1.054 RESID 207 (K): CA 59.090 59.090 59.222 -0.132 RESID 207 (K): CB 32.180 32.180 32.539 -0.359 RESID 207 (K): H 7.670 7.670 7.668 0.002 RESID 208 (I): N 119.070 119.070 120.074 -1.004 RESID 208 (I): HA 3.760 3.760 3.799 -0.039 RESID 208 (I): C 177.870 177.870 177.778 0.092 RESID 208 (I): CA 63.980 63.980 64.517 -0.537 RESID 208 (I): CB 37.780 37.780 37.998 -0.218 RESID 208 (I): H 7.690 7.690 7.357 0.333 RESID 209 (M): N 118.890 118.890 119.413 -0.523 RESID 209 (M): HA 3.760 3.760 3.634 0.126 RESID 209 (M): C 177.920 177.920 177.877 0.043 RESID 209 (M): CA 59.020 59.020 58.865 0.155 RESID 209 (M): CB 32.990 32.990 32.097 0.893 RESID 209 (M): H 8.850 8.850 8.562 0.288 RESID 210 (E): N 117.940 117.940 118.617 -0.677 RESID 210 (E): HA 3.670 3.670 3.950 -0.280 RESID 210 (E): C 178.230 178.230 178.823 -0.593 RESID 210 (E): CA 60.740 60.740 59.710 1.030 RESID 210 (E): CB 28.930 28.930 29.393 -0.463 RESID 210 (E): H 8.540 8.540 7.895 0.645 RESID 211 (R): N 116.430 116.430 119.464 -3.034 RESID 211 (R): HA 4.200 4.200 4.077 0.123 RESID 211 (R): C 179.080 179.080 178.827 0.253 RESID 211 (R): CA 58.390 58.390 58.929 -0.539 RESID 211 (R): CB 30.430 30.430 29.840 0.590 RESID 211 (R): H 7.240 7.240 7.459 -0.219 RESID 212 (V): N 120.190 120.190 120.615 -0.425 RESID 212 (V): HA 3.470 3.470 3.460 0.010 RESID 212 (V): C 177.760 177.760 177.794 -0.034 RESID 212 (V): CA 66.300 66.300 66.621 -0.321 RESID 212 (V): CB 32.790 32.790 31.062 1.728 RESID 212 (V): H 8.050 8.050 8.377 -0.327 RESID 213 (V): N 119.080 119.080 118.401 0.679 RESID 213 (V): HA 3.680 3.680 3.608 0.072 RESID 213 (V): C 177.530 177.530 177.795 -0.265 RESID 213 (V): CA 65.980 65.980 65.978 0.002 RESID 213 (V): CB 31.040 31.040 30.939 0.101 RESID 213 (V): H 9.200 9.200 7.964 1.236 RESID 214 (E): N 120.860 120.860 120.605 0.255 RESID 214 (E): HA 3.550 3.550 3.875 -0.325 RESID 214 (E): C 177.540 177.540 178.674 -1.134 RESID 214 (E): CA 60.980 60.980 59.744 1.236 RESID 214 (E): CB 29.190 29.190 29.593 -0.403 RESID 214 (E): H 7.880 7.880 8.036 -0.156 RESID 215 (Q): N 114.450 114.450 117.422 -2.972 RESID 215 (Q): HA 3.960 3.960 4.025 -0.065 RESID 215 (Q): C 178.900 178.900 178.602 0.298 RESID 215 (Q): CA 58.610 58.610 58.377 0.233 RESID 215 (Q): CB 27.690 27.690 27.881 -0.191 RESID 215 (Q): H 7.060 7.060 8.227 -1.167 RESID 216 (M): N 119.440 119.440 118.607 0.833 RESID 216 (M): HA 4.140 4.140 4.202 -0.062 RESID 216 (M): C 178.310 178.310 177.875 0.435 RESID 216 (M): CA 59.710 59.710 58.495 1.215 RESID 216 (M): CB 34.550 34.550 32.294 2.256 RESID 216 (M): H 7.920 7.920 7.272 0.648 RESID 217 (C): N 118.970 118.970 119.193 -0.223 RESID 217 (C): HA 4.380 4.380 3.993 0.388 RESID 217 (C): C 176.910 176.910 177.661 -0.751 RESID 217 (C): CA 59.860 59.860 63.123 -3.263 RESID 217 (C): CB 41.940 41.940 26.527 15.413 RESID 217 (C): H 9.240 9.240 8.023 1.217 RESID 218 (I): N 123.890 123.890 118.418 5.472 RESID 218 (I): HA 3.500 3.500 3.720 -0.220 RESID 218 (I): C 177.990 177.990 177.493 0.497 RESID 218 (I): CA 66.820 66.820 65.179 1.641 RESID 218 (I): CB 38.080 38.080 36.955 1.125 RESID 218 (I): H 8.310 8.310 7.757 0.553 RESID 219 (T): N 118.720 118.720 114.888 3.832 RESID 219 (T): HA 3.900 3.900 3.847 0.053 RESID 219 (T): C 176.710 176.710 176.839 -0.129 RESID 219 (T): CA 67.190 67.190 66.503 0.687 RESID 219 (T): CB 68.130 68.130 68.411 -0.281 RESID 219 (T): H 8.080 8.080 7.752 0.328 RESID 220 (Q): N 122.330 122.330 119.411 2.919 RESID 220 (Q): HA 3.620 3.620 4.115 -0.495 RESID 220 (Q): C 177.170 177.170 178.007 -0.837 RESID 220 (Q): CA 58.660 58.660 58.499 0.161 RESID 220 (Q): CB 28.140 28.140 28.354 -0.214 RESID 220 (Q): H 8.750 8.750 7.850 0.900 RESID 221 (Y): N 120.710 120.710 121.324 -0.614 RESID 221 (Y): HA 2.880 2.880 4.238 -1.358 RESID 221 (Y): C 178.180 178.180 177.536 0.644 RESID 221 (Y): CA 62.050 62.050 60.704 1.346 RESID 221 (Y): CB 36.970 36.970 38.151 -1.181 RESID 221 (Y): H 8.610 8.610 7.524 1.086 RESID 222 (Q): N 120.070 120.070 117.160 2.910 RESID 222 (Q): HA 3.710 3.710 3.618 0.092 RESID 222 (Q): C 178.660 178.660 178.919 -0.259 RESID 222 (Q): CA 59.080 59.080 58.592 0.488 RESID 222 (Q): CB 27.470 27.470 27.722 -0.252 RESID 222 (Q): H 8.210 8.210 8.750 -0.540 RESID 223 (R): N 118.900 118.900 118.210 0.690 RESID 223 (R): HA 3.950 3.950 4.118 -0.168 RESID 223 (R): C 179.570 179.570 178.684 0.886 RESID 223 (R): CA 59.190 59.190 59.106 0.084 RESID 223 (R): CB 30.440 30.440 30.349 0.091 RESID 223 (R): H 8.030 8.030 7.470 0.560 RESID 224 (E): N 117.480 117.480 118.877 -1.397 RESID 224 (E): HA 4.010 4.010 4.239 -0.229 RESID 224 (E): C 178.890 178.890 178.414 0.476 RESID 224 (E): CA 57.740 57.740 58.701 -0.961 RESID 224 (E): CB 29.890 29.890 29.275 0.615 RESID 224 (E): H 8.260 8.260 7.447 0.813 RESID 225 (S): N 114.930 114.930 116.830 -1.900 RESID 225 (S): HA 3.950 3.950 4.219 -0.269 RESID 225 (S): C 175.620 175.620 176.174 -0.554 RESID 225 (S): CA 61.020 61.020 62.341 -1.321 RESID 225 (S): CB 62.680 62.680 62.740 -0.060 RESID 225 (S): H 8.310 8.310 8.664 -0.354 RESID 226 (Q): N 120.300 120.300 119.976 0.324 RESID 226 (Q): HA 4.120 4.120 4.023 0.097 RESID 226 (Q): C 177.260 177.260 178.250 -0.990 RESID 226 (Q): CA 57.910 57.910 58.521 -0.611 RESID 226 (Q): CB 28.280 28.280 28.102 0.178 RESID 226 (Q): H 7.620 7.620 7.828 -0.208 RESID 227 (A): N 120.920 120.920 122.348 -1.428 RESID 227 (A): HA 4.150 4.150 4.130 0.020 RESID 227 (A): C 178.710 178.710 179.502 -0.792 RESID 227 (A): CA 53.900 53.900 54.560 -0.660 RESID 227 (A): CB 18.480 18.480 18.301 0.179 RESID 227 (A): H 7.590 7.590 7.533 0.057 RESID 228 (Y): N 118.610 118.610 121.313 -2.703 RESID 228 (Y): HA 4.210 4.210 4.505 -0.295 RESID 228 (Y): C 176.800 176.800 177.660 -0.860 RESID 228 (Y): CA 59.850 59.850 59.779 0.071 RESID 228 (Y): CB 38.680 38.680 38.608 0.071 RESID 228 (Y): H 7.920 7.920 8.523 -0.603 RESID 229 (Y): N 118.570 118.570 117.527 1.043 RESID 229 (Y): HA 4.360 4.360 3.865 0.495 RESID 229 (Y): C 176.350 176.350 177.288 -0.938 RESID 229 (Y): CA 59.010 59.010 61.310 -2.300 RESID 229 (Y): CB 38.220 38.220 38.540 -0.320 RESID 229 (Y): H 7.860 7.860 8.759 -0.899 RESID 230 (Q): N 119.850 119.850 117.928 1.922 RESID 230 (Q): HA 4.210 4.210 4.324 -0.114 RESID 230 (Q): C 176.050 176.050 176.664 -0.614 RESID 230 (Q): CA 56.250 56.250 57.400 -1.150 RESID 230 (Q): CB 28.860 28.860 30.456 -1.596 RESID 230 (Q): H 7.920 7.920 7.506 0.414 RESID 231 (R): N 120.850 120.850 120.629 0.221 RESID 231 (R): HA 4.240 4.240 4.532 -0.292 RESID 231 (R): C 176.890 176.890 175.501 1.389 RESID 231 (R): CA 56.640 56.640 55.116 1.524 RESID 231 (R): CB 30.690 30.690 30.497 0.193 RESID 231 (R): H 7.980 7.980 8.331 -0.351 RESID 232 (G): N 109.450 109.450 112.318 -2.868 RESID 232 (G): C 173.560 173.560 173.245 0.315 RESID 232 (G): CA 45.140 45.140 45.980 -0.840 RESID 232 (G): H 8.250 8.250 8.341 -0.091 RESID 233 (A): N 124.050 124.050 122.005 2.045 RESID 233 (A): HA 4.340 4.340 4.849 -0.509 RESID 233 (A): C 176.870 176.870 176.450 0.420 RESID 233 (A): CA 52.390 52.390 51.974 0.416 RESID 233 (A): CB 19.440 19.440 20.076 -0.636 RESID 233 (A): H 8.080 8.080 8.167 -0.087 N HA C CA CB H RESID 94 (L): 0.627 0.124 1.311 0.205 0.126 0.174 RESID 95 (V): 0.328 -0.073 ----- -0.669 -0.700 0.077 RESID 96 (P): ----- -0.183 1.072 -0.032 0.144 ----- RESID 97 (R): -0.773 -0.273 1.938 1.164 -0.760 -0.104 RESID 98 (G): 1.323 ----- 1.141 0.610 ----- 0.286 RESID 99 (S): 0.342 -0.249 1.171 0.673 -1.394 -0.257 RESID 100 (H): 1.469 -0.435 0.676 0.069 -1.044 0.336 RESID 101 (M): 0.584 -0.261 1.267 0.617 -1.496 -0.158 RESID 102 (S): 3.317 -0.437 1.035 0.272 0.087 -0.316 RESID 103 (N): 1.904 -0.048 0.733 0.201 -0.990 0.811 RESID 104 (K): 1.023 0.038 ----- -0.803 0.280 -0.183 RESID 105 (P): ----- 0.080 0.429 -0.757 -0.195 ----- RESID 106 (S): 3.142 0.276 0.675 -0.439 1.843 0.390 RESID 107 (K): 6.419 0.539 ----- -1.756 0.822 0.169 RESID 108 (P): ----- -0.016 -0.274 -0.064 0.105 ----- RESID 109 (K): -2.557 -0.311 0.671 0.325 -0.097 0.009 RESID 110 (T): -1.523 -0.258 0.203 0.127 0.377 -0.086 RESID 111 (N): 0.647 -0.116 -0.059 0.057 -0.136 0.090 RESID 112 (M): 4.556 -0.302 0.730 0.044 1.055 -0.020 RESID 113 (K): 1.420 -0.273 1.237 0.630 -2.768 0.524 RESID 114 (H): 0.976 -0.212 0.096 -0.224 -0.984 0.109 RESID 115 (V): -0.953 -0.205 0.172 0.200 -1.725 -0.314 RESID 116 (A): 0.540 -0.480 1.114 0.813 -1.056 0.138 RESID 117 (G): 0.839 ----- 0.993 -0.076 ----- 0.017 RESID 118 (A): 1.385 -0.401 1.460 0.475 -1.057 -0.102 RESID 119 (A): 0.530 -0.570 1.421 0.170 -1.156 -0.127 RESID 120 (A): 0.152 -0.426 1.808 0.117 -0.980 -0.220 RESID 121 (A): -0.356 -0.819 1.010 0.286 -1.121 -1.843 RESID 122 (G): -1.108 ----- 0.206 0.200 ----- -0.094 RESID 123 (A): -1.167 -0.449 0.751 0.286 -1.325 -0.103 RESID 124 (V): -3.289 -0.322 0.659 0.568 0.283 -0.259 RESID 125 (V): -2.257 -0.350 0.659 0.044 -1.316 -0.036 RESID 126 (G): -3.029 ----- 0.439 0.072 ----- 0.091 RESID 127 (G): -1.002 ----- -1.138 -0.382 ----- -0.097 RESID 128 (L): -0.430 -0.021 -0.117 0.194 -0.007 0.219 RESID 129 (G): 2.501 ----- -0.283 0.627 ----- 0.204 RESID 130 (G): 2.782 ----- 1.173 0.072 ----- 0.216 RESID 131 (Y): -0.614 -0.250 0.838 0.944 -1.071 0.092 RESID 132 (M): -0.163 -0.309 -1.514 -1.363 -0.458 0.595 RESID 133 (L): -2.499 -0.384 1.313 -1.439 -0.001 -0.369 RESID 134 (G): 1.589 ----- -1.383 0.223 ----- 0.417 RESID 135 (S): -2.363 -0.051 1.624 1.160 -1.234 0.124 RESID 136 (V): -0.360 0.250 0.110 0.270 0.409 0.163 RESID 137 (M): -2.054 0.068 -0.508 -1.015 1.085 0.402 RESID 138 (S): -0.635 -0.097 -0.053 -0.113 -0.763 -0.132 RESID 139 (R): 3.110 -0.355 ----- 1.280 ----- 0.067 RESID 140 (P): ----- -0.070 -0.544 0.184 -0.069 ----- RESID 141 (L): 2.906 0.081 -1.498 -0.752 -1.855 0.516 RESID 142 (I): 0.708 0.034 -1.385 -0.911 0.742 -1.007 RESID 143 (H): -0.460 0.372 -0.306 -1.042 -0.252 0.141 RESID 144 (F): 1.140 -0.352 0.003 1.641 0.456 1.348 RESID 145 (G): 1.460 ----- -0.957 0.712 ----- 0.248 RESID 146 (N): -4.771 -0.270 -0.759 0.568 0.956 -0.780 RESID 147 (D): -1.834 0.055 -0.734 0.332 0.264 -0.126 RESID 148 (Y): -0.203 -0.010 0.269 -0.032 -1.132 0.118 RESID 149 (E): 0.785 -0.298 -1.267 0.277 0.470 0.128 RESID 150 (D): -2.466 -0.308 0.066 0.878 -0.058 -0.535 RESID 151 (R): 1.564 -0.143 -1.158 0.803 -0.441 0.209 RESID 152 (Y): -1.363 -0.119 2.026 -0.018 0.217 0.243 RESID 153 (Y): -0.643 0.126 -0.581 -0.057 -0.242 0.649 RESID 154 (R): -0.962 -0.033 0.764 1.005 -0.412 0.082 RESID 155 (E): -0.207 -0.260 0.525 0.564 0.042 0.340 RESID 156 (N): -2.363 -0.125 -1.070 0.900 2.248 0.076 RESID 157 (M): 1.574 -0.764 -0.880 1.758 0.290 0.108 RESID 158 (Y): -3.309 -0.038 -0.126 -0.077 -1.167 -0.525 RESID 159 (R): 0.595 0.143 1.196 0.937 1.543 0.868 RESID 160 (Y): 0.732 0.323 ----- -0.405 -3.851 0.183 RESID 161 (P): ----- 0.009 -0.494 1.084 -0.503 ----- RESID 162 (N): -0.215 0.049 -2.475 -2.337 -1.374 -0.070 RESID 163 (Q): -5.728 0.050 0.266 -0.706 3.361 -0.524 RESID 164 (V): -1.427 0.572 0.109 -1.249 -0.842 0.747 RESID 165 (Y): -1.806 -0.072 -0.937 0.791 1.881 0.365 RESID 166 (Y): -7.786 -0.373 ----- 0.323 -0.106 0.448 RESID 167 (R): ----- -0.024 ----- 0.351 -1.784 ----- RESID 168 (P): ----- 0.297 1.931 0.838 0.425 ----- RESID 169 (V): -2.047 0.694 ----- 1.683 0.776 0.460 RESID 170 (D): ----- ----- -1.317 -0.681 -0.042 ----- RESID 171 (Q): 4.161 -0.046 ----- -0.881 ----- 0.789 RESID 173 (S): ----- 0.082 ----- 1.562 -1.175 ----- RESID 174 (N): ----- 0.069 -2.698 -1.302 1.688 ----- RESID 175 (Q): -1.383 ----- -0.388 -0.216 ----- -0.022 RESID 176 (N): 0.102 -0.050 0.751 0.409 -0.132 -0.137 RESID 177 (N): -0.131 0.065 ----- -0.925 -0.595 0.543 RESID 178 (F): ----- ----- 0.213 0.578 ----- ----- RESID 179 (V): -1.278 0.150 -1.137 1.126 1.025 1.217 RESID 180 (H): -1.357 0.077 0.265 0.127 -2.198 0.334 RESID 181 (D): -1.522 0.128 -2.123 0.267 -0.228 -0.478 RESID 182 (C): 1.690 0.211 0.106 -2.264 14.512 -0.296 RESID 183 (V): 2.946 -0.064 -0.382 0.508 0.229 1.575 RESID 184 (N): -2.249 -0.173 -0.080 0.520 0.337 0.319 RESID 185 (I): -4.224 0.095 -0.421 -2.730 0.562 0.657 RESID 186 (T): 2.405 -0.122 -0.071 1.849 -0.229 0.283 RESID 187 (V): 1.394 -0.231 -0.418 1.233 0.219 0.962 RESID 188 (K): 1.756 0.128 -0.533 -0.187 -0.093 -0.073 RESID 199 (E): -0.568 0.833 0.188 0.394 0.393 -0.055 RESID 200 (N): -0.173 0.201 0.190 -0.042 0.021 0.414 RESID 201 (F): 3.123 0.666 0.287 -0.382 -0.377 0.828 RESID 202 (T): 2.065 -0.000 -0.659 -0.333 0.438 1.070 RESID 203 (E): -1.253 -0.014 0.756 0.186 0.108 0.075 RESID 204 (T): 0.805 -0.443 -1.572 0.774 0.326 0.229 RESID 205 (D): -4.511 -0.087 -0.927 -0.109 1.131 -0.659 RESID 206 (I): 0.367 -0.321 -0.846 -0.866 -0.544 -0.016 RESID 207 (K): -0.962 -0.338 1.054 -0.132 -0.359 0.002 RESID 208 (I): -1.004 -0.039 0.092 -0.537 -0.218 0.333 RESID 209 (M): -0.523 0.126 0.043 0.155 0.893 0.288 RESID 210 (E): -0.677 -0.280 -0.593 1.030 -0.463 0.645 RESID 211 (R): -3.034 0.123 0.253 -0.539 0.590 -0.219 RESID 212 (V): -0.425 0.010 -0.034 -0.321 1.728 -0.327 RESID 213 (V): 0.679 0.072 -0.265 0.002 0.101 1.236 RESID 214 (E): 0.255 -0.325 -1.134 1.236 -0.403 -0.156 RESID 215 (Q): -2.972 -0.065 0.298 0.233 -0.191 -1.167 RESID 216 (M): 0.833 -0.062 0.435 1.215 2.256 0.648 RESID 217 (C): -0.223 0.388 -0.751 -3.263 15.413 1.217 RESID 218 (I): 5.472 -0.220 0.497 1.641 1.125 0.553 RESID 219 (T): 3.832 0.053 -0.129 0.687 -0.281 0.328 RESID 220 (Q): 2.919 -0.495 -0.837 0.161 -0.214 0.900 RESID 221 (Y): -0.614 -1.358 0.644 1.346 -1.181 1.086 RESID 222 (Q): 2.910 0.092 -0.259 0.488 -0.252 -0.540 RESID 223 (R): 0.690 -0.168 0.886 0.084 0.091 0.560 RESID 224 (E): -1.397 -0.229 0.476 -0.961 0.615 0.813 RESID 225 (S): -1.900 -0.269 -0.554 -1.321 -0.060 -0.354 RESID 226 (Q): 0.324 0.097 -0.990 -0.611 0.178 -0.208 RESID 227 (A): -1.428 0.020 -0.792 -0.660 0.179 0.057 RESID 228 (Y): -2.703 -0.295 -0.860 0.071 0.071 -0.603 RESID 229 (Y): 1.043 0.495 -0.938 -2.300 -0.320 -0.899 RESID 230 (Q): 1.922 -0.114 -0.614 -1.150 -1.596 0.414 RESID 231 (R): 0.221 -0.292 1.389 1.524 0.193 -0.351 RESID 232 (G): -2.868 ----- 0.315 -0.840 ----- -0.091 RESID 233 (A): 2.045 -0.509 0.420 0.416 -0.636 -0.087 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 119 Average Difference: 0.071 +/- 2.218 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 138 Average Difference: 0.080 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 119 Average Difference: -0.032 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 130 Average Difference: -0.062 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 2.224 ppm Count: 115 Average Difference: -0.130 +/- 2.230 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 119 Average Difference: -0.137 +/- 0.518 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 112.626 -2.116 RESID 93 (G): C 173.680 173.680 172.798 0.882 RESID 93 (G): CA 45.150 45.150 45.293 -0.143 RESID 93 (G): H 8.410 8.410 8.121 0.289 RESID 94 (L): N 121.790 121.790 123.042 -1.252 RESID 94 (L): HA 4.360 4.360 4.758 -0.398 RESID 94 (L): C 177.120 177.120 176.594 0.526 RESID 94 (L): CA 54.970 54.970 54.666 0.304 RESID 94 (L): CB 42.380 42.380 44.107 -1.727 RESID 94 (L): H 8.100 8.100 8.350 -0.250 RESID 95 (V): N 123.550 123.550 123.637 -0.087 RESID 95 (V): HA 4.380 4.380 4.352 0.028 RESID 95 (V): CA 59.800 59.800 60.377 -0.577 RESID 95 (V): CB 32.550 32.550 32.587 -0.037 RESID 95 (V): H 8.200 8.200 8.376 -0.176 RESID 96 (P): HA 4.390 4.390 4.700 -0.310 RESID 96 (P): C 176.840 176.840 176.205 0.635 RESID 96 (P): CA 63.040 63.040 62.889 0.151 RESID 96 (P): CB 32.080 32.080 32.499 -0.419 RESID 97 (R): N 122.000 122.000 120.533 1.467 RESID 97 (R): HA 4.300 4.300 5.112 -0.812 RESID 97 (R): C 176.970 176.970 175.890 1.080 RESID 97 (R): CA 56.300 56.300 55.209 1.091 RESID 97 (R): CB 30.810 30.810 32.842 -2.031 RESID 97 (R): H 8.490 8.490 8.872 -0.382 RESID 98 (G): N 110.160 110.160 109.404 0.756 RESID 98 (G): C 173.990 173.990 173.129 0.861 RESID 98 (G): CA 45.140 45.140 44.686 0.454 RESID 98 (G): H 8.460 8.460 8.753 -0.293 RESID 99 (S): N 115.360 115.360 116.242 -0.882 RESID 99 (S): HA 4.420 4.420 4.506 -0.086 RESID 99 (S): C 174.380 174.380 173.263 1.117 RESID 99 (S): CA 58.240 58.240 58.071 0.169 RESID 99 (S): CB 63.840 63.840 64.570 -0.730 RESID 99 (S): H 8.220 8.220 8.343 -0.123 RESID 100 (H): N 120.670 120.670 125.992 -5.322 RESID 100 (H): HA 4.700 4.700 4.819 -0.119 RESID 100 (H): C 174.540 174.540 174.287 0.253 RESID 100 (H): CA 55.590 55.590 55.165 0.425 RESID 100 (H): CB 29.370 29.370 29.297 0.073 RESID 100 (H): H 8.580 8.580 8.769 -0.189 RESID 101 (M): N 121.760 121.760 121.403 0.357 RESID 101 (M): HA 4.480 4.480 4.307 0.173 RESID 101 (M): C 175.990 175.990 175.236 0.754 RESID 101 (M): CA 55.430 55.430 56.371 -0.941 RESID 101 (M): CB 32.880 32.880 33.226 -0.346 RESID 101 (M): H 8.360 8.360 8.092 0.268 RESID 102 (S): N 117.190 117.190 119.336 -2.146 RESID 102 (S): HA 4.470 4.470 4.588 -0.118 RESID 102 (S): C 174.070 174.070 172.766 1.304 RESID 102 (S): CA 58.140 58.140 58.018 0.122 RESID 102 (S): CB 63.790 63.790 63.638 0.152 RESID 102 (S): H 8.400 8.400 8.399 0.001 RESID 103 (N): N 121.100 121.100 122.081 -0.981 RESID 103 (N): HA 4.710 4.710 4.744 -0.034 RESID 103 (N): C 174.720 174.720 173.871 0.849 RESID 103 (N): CA 53.020 53.020 52.810 0.210 RESID 103 (N): CB 38.900 38.900 39.067 -0.167 RESID 103 (N): H 8.460 8.460 8.282 0.178 RESID 104 (K): N 122.740 122.740 122.063 0.677 RESID 104 (K): HA 4.590 4.590 4.409 0.181 RESID 104 (K): CA 54.190 54.190 55.309 -1.119 RESID 104 (K): CB 32.540 32.540 32.748 -0.208 RESID 104 (K): H 8.270 8.270 8.429 -0.159 RESID 105 (P): HA 4.450 4.450 4.365 0.085 RESID 105 (P): C 176.860 176.860 176.811 0.049 RESID 105 (P): CA 63.010 63.010 63.931 -0.921 RESID 105 (P): CB 32.130 32.130 32.197 -0.067 RESID 106 (S): N 116.950 116.950 114.765 2.185 RESID 106 (S): HA 4.440 4.440 4.624 -0.184 RESID 106 (S): C 174.080 174.080 173.317 0.763 RESID 106 (S): CA 58.060 58.060 57.258 0.803 RESID 106 (S): CB 63.990 63.990 64.592 -0.602 RESID 106 (S): H 8.460 8.460 7.765 0.695 RESID 107 (K): N 124.140 124.140 123.833 0.307 RESID 107 (K): HA 4.610 4.610 4.703 -0.093 RESID 107 (K): CA 54.190 54.190 52.889 1.301 RESID 107 (K): CB 32.590 32.590 32.986 -0.396 RESID 107 (K): H 8.350 8.350 8.538 -0.188 RESID 108 (P): HA 4.410 4.410 4.467 -0.057 RESID 108 (P): C 176.770 176.770 176.126 0.644 RESID 108 (P): CA 62.960 62.960 63.045 -0.085 RESID 108 (P): CB 32.180 32.180 31.388 0.792 RESID 109 (K): N 121.980 121.980 125.032 -3.052 RESID 109 (K): HA 4.330 4.330 4.635 -0.305 RESID 109 (K): C 176.780 176.780 175.746 1.034 RESID 109 (K): CA 56.350 56.350 56.309 0.041 RESID 109 (K): CB 32.940 32.940 33.906 -0.966 RESID 109 (K): H 8.520 8.520 8.516 0.004 RESID 110 (T): N 115.200 115.200 115.618 -0.418 RESID 110 (T): HA 4.330 4.330 4.482 -0.152 RESID 110 (T): C 173.910 173.910 172.879 1.031 RESID 110 (T): CA 61.620 61.620 62.066 -0.446 RESID 110 (T): CB 69.940 69.940 69.750 0.190 RESID 110 (T): H 8.140 8.140 8.116 0.024 RESID 111 (N): N 121.260 121.260 121.182 0.078 RESID 111 (N): HA 4.710 4.710 4.903 -0.193 RESID 111 (N): C 174.990 174.990 173.396 1.594 RESID 111 (N): CA 53.050 53.050 53.202 -0.152 RESID 111 (N): CB 38.680 38.680 39.456 -0.777 RESID 111 (N): H 8.550 8.550 8.421 0.129 RESID 112 (M): N 121.220 121.220 124.680 -3.460 RESID 112 (M): HA 4.430 4.430 4.691 -0.261 RESID 112 (M): C 175.960 175.960 175.319 0.641 RESID 112 (M): CA 55.430 55.430 55.867 -0.437 RESID 112 (M): CB 32.810 32.810 33.245 -0.435 RESID 112 (M): H 8.340 8.340 8.474 -0.134 RESID 113 (K): N 122.300 122.300 124.489 -2.189 RESID 113 (K): HA 4.240 4.240 4.309 -0.069 RESID 113 (K): C 176.120 176.120 174.629 1.491 RESID 113 (K): CA 56.350 56.350 56.045 0.305 RESID 113 (K): CB 33.020 33.020 34.197 -1.177 RESID 113 (K): H 8.310 8.310 8.519 -0.209 RESID 114 (H): N 120.480 120.480 121.674 -1.194 RESID 114 (H): HA 4.680 4.680 5.062 -0.382 RESID 114 (H): C 174.320 174.320 174.516 -0.196 RESID 114 (H): CA 55.400 55.400 55.489 -0.088 RESID 114 (H): CB 29.420 29.420 30.761 -1.341 RESID 114 (H): H 8.500 8.500 7.952 0.548 RESID 115 (V): N 122.560 122.560 121.805 0.755 RESID 115 (V): HA 4.090 4.090 4.359 -0.269 RESID 115 (V): C 175.460 175.460 175.280 0.180 RESID 115 (V): CA 61.980 61.980 62.176 -0.196 RESID 115 (V): CB 32.860 32.860 33.727 -0.867 RESID 115 (V): H 8.160 8.160 8.610 -0.450 RESID 116 (A): N 128.130 128.130 128.614 -0.484 RESID 116 (A): HA 4.290 4.290 4.881 -0.591 RESID 116 (A): C 178.010 178.010 176.633 1.377 RESID 116 (A): CA 52.590 52.590 51.313 1.277 RESID 116 (A): CB 19.220 19.220 20.090 -0.870 RESID 116 (A): H 8.460 8.460 8.531 -0.071 RESID 117 (G): N 108.640 108.640 107.424 1.216 RESID 117 (G): C 173.850 173.850 173.952 -0.102 RESID 117 (G): CA 45.120 45.120 45.539 -0.419 RESID 117 (G): H 8.380 8.380 9.253 -0.873 RESID 118 (A): N 123.750 123.750 125.496 -1.746 RESID 118 (A): HA 4.280 4.280 4.891 -0.611 RESID 118 (A): C 177.620 177.620 176.914 0.706 RESID 118 (A): CA 52.460 52.460 51.679 0.781 RESID 118 (A): CB 19.280 19.280 20.320 -1.040 RESID 118 (A): H 8.140 8.140 8.340 -0.200 RESID 119 (A): N 123.160 123.160 122.259 0.901 RESID 119 (A): HA 4.280 4.280 4.752 -0.472 RESID 119 (A): C 177.550 177.550 176.623 0.927 RESID 119 (A): CA 52.430 52.430 51.825 0.605 RESID 119 (A): CB 19.050 19.050 20.536 -1.486 RESID 119 (A): H 8.290 8.290 8.285 0.005 RESID 120 (A): N 123.190 123.190 122.474 0.716 RESID 120 (A): HA 4.270 4.270 4.673 -0.403 RESID 120 (A): C 177.490 177.490 176.912 0.578 RESID 120 (A): CA 52.340 52.340 51.820 0.520 RESID 120 (A): CB 19.140 19.140 19.626 -0.486 RESID 120 (A): H 8.190 8.190 8.431 -0.241 RESID 121 (A): N 123.140 123.140 123.034 0.106 RESID 121 (A): HA 4.270 4.270 4.889 -0.619 RESID 121 (A): C 178.170 178.170 176.409 1.761 RESID 121 (A): CA 52.630 52.630 51.482 1.148 RESID 121 (A): CB 19.050 19.050 20.231 -1.181 RESID 121 (A): H 8.220 8.220 8.452 -0.232 RESID 122 (G): N 107.870 107.870 106.815 1.055 RESID 122 (G): C 173.660 173.660 173.993 -0.333 RESID 122 (G): CA 45.130 45.130 45.362 -0.232 RESID 122 (G): H 8.290 8.290 9.760 -1.470 RESID 123 (A): N 123.440 123.440 127.388 -3.948 RESID 123 (A): HA 4.340 4.340 4.754 -0.414 RESID 123 (A): C 177.530 177.530 176.428 1.102 RESID 123 (A): CA 52.300 52.300 51.722 0.578 RESID 123 (A): CB 19.440 19.440 21.016 -1.576 RESID 123 (A): H 8.050 8.050 8.046 0.004 RESID 124 (V): N 119.580 119.580 121.490 -1.910 RESID 124 (V): HA 4.110 4.110 4.523 -0.413 RESID 124 (V): C 176.310 176.310 175.272 1.038 RESID 124 (V): CA 62.180 62.180 61.721 0.459 RESID 124 (V): CB 32.740 32.740 33.863 -1.123 RESID 124 (V): H 8.120 8.120 8.271 -0.151 RESID 125 (V): N 124.550 124.550 125.113 -0.563 RESID 125 (V): HA 4.090 4.090 4.337 -0.247 RESID 125 (V): C 176.620 176.620 175.570 1.050 RESID 125 (V): CA 62.410 62.410 62.533 -0.123 RESID 125 (V): CB 32.650 32.650 32.238 0.412 RESID 125 (V): H 8.260 8.260 8.420 -0.160 RESID 126 (G): N 113.040 113.040 115.036 -1.996 RESID 126 (G): C 174.620 174.620 174.349 0.271 RESID 126 (G): CA 45.260 45.260 45.312 -0.052 RESID 126 (G): H 8.550 8.550 8.462 0.088 RESID 127 (G): N 108.320 108.320 110.002 -1.682 RESID 127 (G): C 174.310 174.310 175.205 -0.895 RESID 127 (G): CA 45.290 45.290 45.741 -0.451 RESID 127 (G): H 8.240 8.240 8.131 0.109 RESID 128 (L): N 121.600 121.600 122.340 -0.740 RESID 128 (L): HA 4.330 4.330 4.184 0.146 RESID 128 (L): C 177.960 177.960 177.151 0.809 RESID 128 (L): CA 55.000 55.000 56.476 -1.476 RESID 128 (L): CB 42.370 42.370 42.372 -0.002 RESID 128 (L): H 8.220 8.220 7.932 0.288 RESID 129 (G): N 109.570 109.570 101.830 7.740 RESID 129 (G): C 174.680 174.680 174.453 0.227 RESID 129 (G): CA 46.070 46.070 44.579 1.491 RESID 129 (G): H 8.490 8.490 7.913 0.577 RESID 130 (G): N 108.930 108.930 106.846 2.084 RESID 130 (G): C 173.790 173.790 174.293 -0.503 RESID 130 (G): CA 45.090 45.090 45.152 -0.062 RESID 130 (G): H 8.310 8.310 8.459 -0.149 RESID 131 (Y): N 117.690 117.690 118.258 -0.568 RESID 131 (Y): HA 4.460 4.460 4.850 -0.390 RESID 131 (Y): C 175.500 175.500 175.211 0.289 RESID 131 (Y): CA 57.990 57.990 56.392 1.598 RESID 131 (Y): CB 39.980 39.980 40.122 -0.142 RESID 131 (Y): H 7.770 7.770 7.820 -0.050 RESID 132 (M): N 120.920 120.920 121.626 -0.706 RESID 132 (M): HA 4.520 4.520 4.743 -0.223 RESID 132 (M): C 172.910 172.910 174.372 -1.462 RESID 132 (M): CA 53.730 53.730 55.131 -1.401 RESID 132 (M): CB 34.590 34.590 33.962 0.628 RESID 132 (M): H 9.060 9.060 8.369 0.691 RESID 133 (L): N 121.230 121.230 127.178 -5.948 RESID 133 (L): HA 4.490 4.490 4.958 -0.468 RESID 133 (L): C 178.220 178.220 176.287 1.933 RESID 133 (L): CA 53.370 53.370 54.239 -0.869 RESID 133 (L): CB 43.570 43.570 43.871 -0.301 RESID 133 (L): H 8.070 8.070 8.552 -0.482 RESID 134 (G): N 114.740 114.740 114.036 0.704 RESID 134 (G): C 172.560 172.560 173.677 -1.117 RESID 134 (G): CA 44.970 44.970 44.725 0.245 RESID 134 (G): H 9.330 9.330 9.003 0.327 RESID 135 (S): N 112.910 112.910 114.548 -1.638 RESID 135 (S): HA 4.470 4.470 4.526 -0.056 RESID 135 (S): C 175.420 175.420 173.617 1.803 RESID 135 (S): CA 58.410 58.410 56.949 1.461 RESID 135 (S): CB 63.990 63.990 65.403 -1.413 RESID 135 (S): H 8.320 8.320 7.982 0.338 RESID 136 (V): N 121.940 121.940 121.519 0.421 RESID 136 (V): HA 4.060 4.060 4.051 0.009 RESID 136 (V): C 175.950 175.950 176.339 -0.389 RESID 136 (V): CA 63.900 63.900 63.106 0.794 RESID 136 (V): CB 32.160 32.160 32.131 0.029 RESID 136 (V): H 8.490 8.490 8.264 0.226 RESID 137 (M): N 125.490 125.490 126.444 -0.954 RESID 137 (M): HA 4.800 4.800 4.765 0.035 RESID 137 (M): C 175.290 175.290 175.555 -0.265 RESID 137 (M): CA 53.640 53.640 53.228 0.412 RESID 137 (M): CB 36.990 36.990 34.952 2.038 RESID 137 (M): H 8.840 8.840 8.136 0.704 RESID 138 (S): N 116.140 116.140 119.258 -3.118 RESID 138 (S): HA 4.330 4.330 4.403 -0.073 RESID 138 (S): C 174.340 174.340 174.447 -0.107 RESID 138 (S): CA 58.700 58.700 58.966 -0.266 RESID 138 (S): CB 63.090 63.090 63.613 -0.523 RESID 138 (S): H 8.410 8.410 8.566 -0.156 RESID 139 (R): N 125.960 125.960 122.531 3.429 RESID 139 (R): HA 4.420 4.420 4.777 -0.357 RESID 139 (R): CA 54.950 54.950 53.413 1.538 RESID 139 (R): H 8.630 8.630 8.543 0.087 RESID 140 (P): HA 4.370 4.370 4.467 -0.097 RESID 140 (P): C 176.060 176.060 176.119 -0.059 RESID 140 (P): CA 62.450 62.450 62.283 0.167 RESID 140 (P): CB 32.250 32.250 32.569 -0.319 RESID 141 (L): N 125.110 125.110 121.007 4.103 RESID 141 (L): HA 4.570 4.570 4.341 0.229 RESID 141 (L): C 175.950 175.950 177.215 -1.265 RESID 141 (L): CA 54.370 54.370 55.510 -1.140 RESID 141 (L): CB 40.290 40.290 41.848 -1.558 RESID 141 (L): H 8.660 8.660 8.100 0.560 RESID 142 (I): N 122.550 122.550 121.445 1.105 RESID 142 (I): HA 3.960 3.960 3.900 0.060 RESID 142 (I): C 173.690 173.690 173.999 -0.309 RESID 142 (I): CA 59.170 59.170 59.540 -0.370 RESID 142 (I): CB 39.730 39.730 39.422 0.308 RESID 142 (I): H 7.080 7.080 8.314 -1.234 RESID 143 (H): N 122.200 122.200 122.855 -0.655 RESID 143 (H): HA 4.900 4.900 4.478 0.422 RESID 143 (H): C 174.570 174.570 174.908 -0.338 RESID 143 (H): CA 54.120 54.120 55.693 -1.573 RESID 143 (H): CB 29.190 29.190 29.837 -0.647 RESID 143 (H): H 8.320 8.320 8.335 -0.015 RESID 144 (F): N 125.520 125.520 125.083 0.437 RESID 144 (F): HA 4.190 4.190 4.639 -0.449 RESID 144 (F): C 176.970 176.970 176.426 0.544 RESID 144 (F): CA 59.940 59.940 57.426 2.514 RESID 144 (F): CB 40.040 40.040 40.212 -0.172 RESID 144 (F): H 10.200 10.200 8.572 1.628 RESID 145 (G): N 108.640 108.640 106.024 2.616 RESID 145 (G): C 173.200 173.200 173.599 -0.399 RESID 145 (G): CA 45.660 45.660 45.017 0.643 RESID 145 (G): H 9.010 9.010 8.621 0.389 RESID 146 (N): N 114.690 114.690 117.895 -3.205 RESID 146 (N): HA 4.860 4.860 5.055 -0.195 RESID 146 (N): C 174.220 174.220 174.972 -0.752 RESID 146 (N): CA 52.540 52.540 51.842 0.698 RESID 146 (N): CB 41.480 41.480 40.654 0.826 RESID 146 (N): H 7.290 7.290 7.975 -0.685 RESID 147 (D): N 123.680 123.680 123.063 0.617 RESID 147 (D): HA 4.420 4.420 4.609 -0.189 RESID 147 (D): C 177.620 177.620 178.089 -0.469 RESID 147 (D): CA 57.750 57.750 57.097 0.653 RESID 147 (D): CB 41.050 41.050 40.688 0.362 RESID 147 (D): H 8.970 8.970 8.810 0.160 RESID 148 (Y): N 119.920 119.920 121.011 -1.091 RESID 148 (Y): HA 4.210 4.210 4.298 -0.088 RESID 148 (Y): C 177.990 177.990 177.721 0.269 RESID 148 (Y): CA 61.630 61.630 61.502 0.129 RESID 148 (Y): CB 37.570 37.570 38.649 -1.079 RESID 148 (Y): H 8.350 8.350 8.285 0.065 RESID 149 (E): N 119.510 119.510 117.886 1.624 RESID 149 (E): HA 3.520 3.520 3.934 -0.414 RESID 149 (E): C 177.750 177.750 179.206 -1.456 RESID 149 (E): CA 59.780 59.780 59.881 -0.101 RESID 149 (E): CB 29.370 29.370 28.995 0.375 RESID 149 (E): H 8.240 8.240 8.788 -0.548 RESID 150 (D): N 117.840 117.840 120.689 -2.849 RESID 150 (D): HA 4.650 4.650 4.841 -0.191 RESID 150 (D): C 178.970 178.970 178.857 0.113 RESID 150 (D): CA 58.630 58.630 57.337 1.293 RESID 150 (D): CB 41.040 41.040 40.929 0.111 RESID 150 (D): H 7.980 7.980 7.791 0.189 RESID 151 (R): N 119.690 119.690 118.749 0.941 RESID 151 (R): HA 3.980 3.980 4.176 -0.196 RESID 151 (R): C 177.590 177.590 178.698 -1.108 RESID 151 (R): CA 59.510 59.510 58.805 0.705 RESID 151 (R): CB 29.870 29.870 30.486 -0.616 RESID 151 (R): H 8.110 8.110 7.955 0.155 RESID 152 (Y): N 121.040 121.040 122.589 -1.549 RESID 152 (Y): HA 3.850 3.850 3.957 -0.107 RESID 152 (Y): C 179.570 179.570 177.333 2.237 RESID 152 (Y): CA 61.980 61.980 61.539 0.441 RESID 152 (Y): CB 38.480 38.480 38.203 0.277 RESID 152 (Y): H 8.420 8.420 8.139 0.281 RESID 153 (Y): N 119.300 119.300 119.786 -0.486 RESID 153 (Y): HA 4.260 4.260 4.152 0.107 RESID 153 (Y): C 176.530 176.530 177.454 -0.924 RESID 153 (Y): CA 61.260 61.260 61.215 0.045 RESID 153 (Y): CB 38.490 38.490 38.773 -0.283 RESID 153 (Y): H 8.820 8.820 8.330 0.490 RESID 154 (R): N 116.710 116.710 117.488 -0.778 RESID 154 (R): HA 3.710 3.710 3.723 -0.013 RESID 154 (R): C 179.210 179.210 178.340 0.870 RESID 154 (R): CA 59.760 59.760 58.982 0.778 RESID 154 (R): CB 29.640 29.640 29.977 -0.337 RESID 154 (R): H 7.700 7.700 7.650 0.050 RESID 155 (E): N 115.840 115.840 115.150 0.690 RESID 155 (E): HA 4.080 4.080 4.343 -0.263 RESID 155 (E): C 177.470 177.470 176.481 0.989 RESID 155 (E): CA 57.960 57.960 57.188 0.772 RESID 155 (E): CB 29.970 29.970 30.341 -0.371 RESID 155 (E): H 8.050 8.050 7.527 0.523 RESID 156 (N): N 115.060 115.060 116.837 -1.777 RESID 156 (N): HA 4.610 4.610 4.669 -0.059 RESID 156 (N): C 174.980 174.980 176.060 -1.080 RESID 156 (N): CA 54.290 54.290 53.038 1.252 RESID 156 (N): CB 40.820 40.820 38.826 1.994 RESID 156 (N): H 7.540 7.540 7.569 -0.029 RESID 157 (M): N 119.300 119.300 117.922 1.378 RESID 157 (M): HA 3.600 3.600 4.355 -0.755 RESID 157 (M): C 176.300 176.300 177.140 -0.840 RESID 157 (M): CA 59.740 59.740 57.983 1.757 RESID 157 (M): CB 32.290 32.290 32.039 0.251 RESID 157 (M): H 7.550 7.550 7.473 0.077 RESID 158 (Y): N 114.090 114.090 117.235 -3.145 RESID 158 (Y): HA 4.210 4.210 4.240 -0.030 RESID 158 (Y): C 175.940 175.940 176.026 -0.086 RESID 158 (Y): CA 59.100 59.100 59.057 0.043 RESID 158 (Y): CB 36.470 36.470 37.606 -1.136 RESID 158 (Y): H 7.620 7.620 8.165 -0.545 RESID 159 (R): N 118.560 118.560 117.964 0.596 RESID 159 (R): HA 4.050 4.050 3.891 0.159 RESID 159 (R): C 176.560 176.560 175.324 1.236 RESID 159 (R): CA 56.220 56.220 55.244 0.976 RESID 159 (R): CB 30.520 30.520 28.987 1.533 RESID 159 (R): H 7.480 7.480 6.579 0.901 RESID 160 (Y): N 120.140 120.140 119.831 0.309 RESID 160 (Y): HA 5.060 5.060 4.684 0.376 RESID 160 (Y): CA 54.140 54.140 53.979 0.161 RESID 160 (Y): CB 35.900 35.900 39.281 -3.381 RESID 160 (Y): H 7.400 7.400 7.217 0.183 RESID 161 (P): HA 4.650 4.650 4.665 -0.015 RESID 161 (P): C 175.530 175.530 176.037 -0.507 RESID 161 (P): CA 63.670 63.670 62.620 1.050 RESID 161 (P): CB 32.920 32.920 33.246 -0.326 RESID 162 (N): N 115.570 115.570 116.528 -0.958 RESID 162 (N): HA 4.740 4.740 4.717 0.023 RESID 162 (N): C 172.810 172.810 174.748 -1.938 RESID 162 (N): CA 51.610 51.610 53.560 -1.950 RESID 162 (N): CB 37.810 37.810 38.898 -1.088 RESID 162 (N): H 8.480 8.480 8.624 -0.144 RESID 163 (Q): N 113.330 113.330 117.816 -4.486 RESID 163 (Q): HA 4.500 4.500 4.546 -0.046 RESID 163 (Q): C 174.750 174.750 174.808 -0.058 RESID 163 (Q): CA 54.150 54.150 54.552 -0.402 RESID 163 (Q): CB 33.940 33.940 31.904 2.036 RESID 163 (Q): H 7.310 7.310 7.556 -0.246 RESID 164 (V): N 112.180 112.180 114.678 -2.498 RESID 164 (V): HA 4.870 4.870 4.422 0.448 RESID 164 (V): C 173.940 173.940 173.426 0.514 RESID 164 (V): CA 58.590 58.590 60.663 -2.073 RESID 164 (V): CB 33.750 33.750 34.151 -0.401 RESID 164 (V): H 8.550 8.550 8.095 0.455 RESID 165 (Y): N 120.850 120.850 122.936 -2.086 RESID 165 (Y): HA 5.570 5.570 5.284 0.286 RESID 165 (Y): C 174.570 174.570 175.257 -0.687 RESID 165 (Y): CA 57.020 57.020 56.575 0.445 RESID 165 (Y): CB 41.700 41.700 39.690 2.010 RESID 165 (Y): H 8.240 8.240 8.036 0.204 RESID 166 (Y): N 111.060 111.060 118.529 -7.469 RESID 166 (Y): HA 4.780 4.780 5.191 -0.411 RESID 166 (Y): CA 55.860 55.860 55.166 0.694 RESID 166 (Y): CB 40.310 40.310 41.014 -0.704 RESID 166 (Y): H 8.570 8.570 8.378 0.192 RESID 167 (R): HA 4.610 4.610 4.579 0.031 RESID 167 (R): CA 53.390 53.390 53.794 -0.404 RESID 167 (R): CB 29.880 29.880 30.514 -0.634 RESID 168 (P): HA 4.590 4.590 4.151 0.439 RESID 168 (P): C 178.080 178.080 177.076 1.004 RESID 168 (P): CA 63.450 63.450 62.276 1.174 RESID 168 (P): CB 32.590 32.590 32.279 0.311 RESID 169 (V): N 119.390 119.390 121.133 -1.743 RESID 169 (V): HA 4.260 4.260 3.349 0.911 RESID 169 (V): CA 64.950 64.950 63.077 1.873 RESID 169 (V): CB 32.420 32.420 31.675 0.745 RESID 169 (V): H 8.620 8.620 8.247 0.373 RESID 170 (D): C 173.380 173.380 175.539 -2.159 RESID 170 (D): CA 53.170 53.170 54.850 -1.680 RESID 170 (D): CB 38.660 38.660 40.093 -1.433 RESID 171 (Q): N 120.230 120.230 119.061 1.169 RESID 171 (Q): HA 4.440 4.440 4.199 0.241 RESID 171 (Q): CA 53.480 53.480 54.797 -1.317 RESID 171 (Q): H 7.940 7.940 7.130 0.810 RESID 173 (S): HA 4.580 4.580 4.474 0.106 RESID 173 (S): CA 59.150 59.150 57.448 1.702 RESID 173 (S): CB 64.020 64.020 64.917 -0.897 RESID 174 (N): HA 4.720 4.720 4.650 0.070 RESID 174 (N): C 173.900 173.900 177.035 -3.135 RESID 174 (N): CA 52.270 52.270 53.704 -1.434 RESID 174 (N): CB 40.220 40.220 39.494 0.726 RESID 175 (Q): N 119.830 119.830 122.902 -3.072 RESID 175 (Q): C 176.830 176.830 177.464 -0.634 RESID 175 (Q): CA 59.030 59.030 59.317 -0.287 RESID 175 (Q): H 8.620 8.620 8.836 -0.216 RESID 176 (N): N 117.150 117.150 117.286 -0.136 RESID 176 (N): HA 4.210 4.210 4.272 -0.062 RESID 176 (N): C 177.870 177.870 177.167 0.703 RESID 176 (N): CA 56.490 56.490 56.484 0.006 RESID 176 (N): CB 37.680 37.680 38.038 -0.358 RESID 176 (N): H 8.400 8.400 8.621 -0.221 RESID 177 (N): N 118.450 118.450 118.547 -0.097 RESID 177 (N): HA 4.550 4.550 4.494 0.056 RESID 177 (N): CA 56.000 56.000 56.470 -0.470 RESID 177 (N): CB 38.030 38.030 38.863 -0.833 RESID 177 (N): H 8.590 8.590 7.835 0.755 RESID 178 (F): C 177.640 177.640 177.332 0.308 RESID 178 (F): CA 60.890 60.890 60.146 0.744 RESID 179 (V): N 120.360 120.360 120.804 -0.444 RESID 179 (V): HA 3.440 3.440 3.254 0.186 RESID 179 (V): C 176.790 176.790 177.696 -0.906 RESID 179 (V): CA 67.570 67.570 66.066 1.504 RESID 179 (V): CB 31.950 31.950 30.307 1.643 RESID 179 (V): H 8.900 8.900 7.921 0.979 RESID 180 (H): N 116.660 116.660 118.015 -1.355 RESID 180 (H): HA 4.300 4.300 4.370 -0.070 RESID 180 (H): C 176.980 176.980 177.224 -0.244 RESID 180 (H): CA 59.300 59.300 59.387 -0.087 RESID 180 (H): CB 28.350 28.350 30.248 -1.898 RESID 180 (H): H 8.370 8.370 7.917 0.453 RESID 181 (D): N 118.500 118.500 120.402 -1.902 RESID 181 (D): HA 4.540 4.540 4.603 -0.063 RESID 181 (D): C 176.030 176.030 178.276 -2.246 RESID 181 (D): CA 57.230 57.230 57.113 0.117 RESID 181 (D): CB 40.980 40.980 40.946 0.034 RESID 181 (D): H 7.530 7.530 7.789 -0.259 RESID 182 (C): N 119.410 119.410 118.280 1.130 RESID 182 (C): HA 4.670 4.670 4.419 0.251 RESID 182 (C): C 177.170 177.170 177.166 0.004 RESID 182 (C): CA 58.660 58.660 61.550 -2.890 RESID 182 (C): CB 40.730 40.730 26.191 14.539 RESID 182 (C): H 8.030 8.030 8.431 -0.401 RESID 183 (V): N 124.440 124.440 122.295 2.145 RESID 183 (V): HA 3.610 3.610 3.626 -0.016 RESID 183 (V): C 176.980 176.980 177.996 -1.016 RESID 183 (V): CA 66.470 66.470 66.499 -0.029 RESID 183 (V): CB 31.920 31.920 31.183 0.737 RESID 183 (V): H 9.150 9.150 7.589 1.561 RESID 184 (N): N 115.940 115.940 116.931 -0.991 RESID 184 (N): HA 4.280 4.280 4.442 -0.162 RESID 184 (N): C 177.630 177.630 177.412 0.218 RESID 184 (N): CA 56.550 56.550 56.209 0.341 RESID 184 (N): CB 38.820 38.820 38.633 0.187 RESID 184 (N): H 7.640 7.640 7.523 0.117 RESID 185 (I): N 116.240 116.240 119.076 -2.836 RESID 185 (I): HA 3.790 3.790 3.847 -0.057 RESID 185 (I): C 177.450 177.450 177.600 -0.150 RESID 185 (I): CA 61.530 61.530 62.983 -1.453 RESID 185 (I): CB 37.060 37.060 36.827 0.233 RESID 185 (I): H 8.310 8.310 7.659 0.651 RESID 186 (T): N 117.950 117.950 117.356 0.594 RESID 186 (T): HA 4.010 4.010 4.350 -0.340 RESID 186 (T): C 177.170 177.170 176.760 0.410 RESID 186 (T): CA 68.360 68.360 67.090 1.270 RESID 186 (T): CB 68.220 68.220 68.822 -0.602 RESID 186 (T): H 7.980 7.980 8.259 -0.279 RESID 187 (V): N 118.820 118.820 118.187 0.633 RESID 187 (V): HA 3.770 3.770 3.896 -0.126 RESID 187 (V): C 177.150 177.150 178.026 -0.876 RESID 187 (V): CA 66.040 66.040 65.111 0.929 RESID 187 (V): CB 31.310 31.310 31.818 -0.508 RESID 187 (V): H 8.510 8.510 7.963 0.547 RESID 188 (K): N 120.040 120.040 119.052 0.988 RESID 188 (K): HA 4.240 4.240 4.087 0.153 RESID 188 (K): C 176.870 176.870 177.241 -0.371 RESID 188 (K): CA 57.250 57.250 57.552 -0.302 RESID 188 (K): CB 32.550 32.550 32.266 0.284 RESID 188 (K): H 7.400 7.400 7.278 0.122 RESID 199 (E): N 120.200 120.200 121.228 -1.028 RESID 199 (E): HA 4.320 4.320 3.460 0.860 RESID 199 (E): C 175.350 175.350 174.847 0.503 RESID 199 (E): CA 56.160 56.160 55.677 0.483 RESID 199 (E): CB 30.890 30.890 30.134 0.756 RESID 199 (E): H 8.210 8.210 8.302 -0.092 RESID 200 (N): N 116.110 116.110 116.229 -0.119 RESID 200 (N): HA 4.490 4.490 4.308 0.182 RESID 200 (N): C 174.550 174.550 174.193 0.357 RESID 200 (N): CA 53.650 53.650 53.848 -0.198 RESID 200 (N): CB 37.650 37.650 37.324 0.326 RESID 200 (N): H 8.550 8.550 8.289 0.261 RESID 201 (F): N 118.760 118.760 115.395 3.365 RESID 201 (F): HA 5.250 5.250 4.526 0.724 RESID 201 (F): C 176.890 176.890 176.878 0.012 RESID 201 (F): CA 56.260 56.260 56.962 -0.702 RESID 201 (F): CB 39.450 39.450 39.613 -0.163 RESID 201 (F): H 8.070 8.070 7.288 0.782 RESID 202 (T): N 114.850 114.850 116.145 -1.295 RESID 202 (T): HA 4.580 4.580 4.584 -0.004 RESID 202 (T): C 175.130 175.130 175.575 -0.445 RESID 202 (T): CA 60.520 60.520 61.940 -1.420 RESID 202 (T): CB 71.820 71.820 70.438 1.382 RESID 202 (T): H 9.400 9.400 8.385 1.015 RESID 203 (E): N 119.840 119.840 121.361 -1.521 RESID 203 (E): HA 4.040 4.040 4.044 -0.004 RESID 203 (E): C 178.710 178.710 178.228 0.482 RESID 203 (E): CA 59.770 59.770 59.654 0.116 RESID 203 (E): CB 29.200 29.200 29.049 0.152 RESID 203 (E): H 9.020 9.020 8.889 0.131 RESID 204 (T): N 115.470 115.470 113.031 2.439 RESID 204 (T): HA 3.810 3.810 4.215 -0.405 RESID 204 (T): C 175.160 175.160 176.618 -1.458 RESID 204 (T): CA 66.190 66.190 64.563 1.627 RESID 204 (T): CB 68.840 68.840 68.431 0.408 RESID 204 (T): H 7.940 7.940 8.053 -0.113 RESID 205 (D): N 119.510 119.510 123.349 -3.839 RESID 205 (D): HA 4.480 4.480 4.463 0.017 RESID 205 (D): C 177.520 177.520 178.481 -0.961 RESID 205 (D): CA 57.500 57.500 57.451 0.049 RESID 205 (D): CB 41.510 41.510 40.091 1.419 RESID 205 (D): H 7.560 7.560 8.465 -0.905 RESID 206 (I): N 119.500 119.500 118.956 0.544 RESID 206 (I): HA 3.460 3.460 3.771 -0.311 RESID 206 (I): C 177.090 177.090 177.968 -0.878 RESID 206 (I): CA 64.570 64.570 65.195 -0.625 RESID 206 (I): CB 37.290 37.290 37.836 -0.546 RESID 206 (I): H 8.160 8.160 7.837 0.323 RESID 207 (K): N 119.160 119.160 120.570 -1.410 RESID 207 (K): HA 4.050 4.050 4.114 -0.064 RESID 207 (K): C 179.780 179.780 178.609 1.171 RESID 207 (K): CA 59.090 59.090 58.590 0.500 RESID 207 (K): CB 32.180 32.180 32.161 0.019 RESID 207 (K): H 7.670 7.670 7.636 0.034 RESID 208 (I): N 119.070 119.070 120.151 -1.081 RESID 208 (I): HA 3.760 3.760 3.658 0.102 RESID 208 (I): C 177.870 177.870 178.060 -0.190 RESID 208 (I): CA 63.980 63.980 64.611 -0.631 RESID 208 (I): CB 37.780 37.780 37.621 0.159 RESID 208 (I): H 7.690 7.690 7.384 0.306 RESID 209 (M): N 118.890 118.890 118.078 0.812 RESID 209 (M): HA 3.760 3.760 3.824 -0.064 RESID 209 (M): C 177.920 177.920 178.257 -0.337 RESID 209 (M): CA 59.020 59.020 57.479 1.541 RESID 209 (M): CB 32.990 32.990 31.292 1.698 RESID 209 (M): H 8.850 8.850 8.073 0.777 RESID 210 (E): N 117.940 117.940 119.648 -1.708 RESID 210 (E): HA 3.670 3.670 3.906 -0.236 RESID 210 (E): C 178.230 178.230 179.175 -0.945 RESID 210 (E): CA 60.740 60.740 59.522 1.218 RESID 210 (E): CB 28.930 28.930 29.173 -0.243 RESID 210 (E): H 8.540 8.540 7.666 0.874 RESID 211 (R): N 116.430 116.430 119.731 -3.301 RESID 211 (R): HA 4.200 4.200 3.998 0.202 RESID 211 (R): C 179.080 179.080 178.583 0.497 RESID 211 (R): CA 58.390 58.390 59.651 -1.261 RESID 211 (R): CB 30.430 30.430 30.261 0.169 RESID 211 (R): H 7.240 7.240 7.505 -0.265 RESID 212 (V): N 120.190 120.190 119.809 0.381 RESID 212 (V): HA 3.470 3.470 3.644 -0.174 RESID 212 (V): C 177.760 177.760 177.564 0.196 RESID 212 (V): CA 66.300 66.300 65.646 0.654 RESID 212 (V): CB 32.790 32.790 31.695 1.095 RESID 212 (V): H 8.050 8.050 7.560 0.490 RESID 213 (V): N 119.080 119.080 119.164 -0.084 RESID 213 (V): HA 3.680 3.680 3.600 0.080 RESID 213 (V): C 177.530 177.530 177.670 -0.140 RESID 213 (V): CA 65.980 65.980 66.648 -0.668 RESID 213 (V): CB 31.040 31.040 31.483 -0.443 RESID 213 (V): H 9.200 9.200 7.914 1.286 RESID 214 (E): N 120.860 120.860 120.608 0.252 RESID 214 (E): HA 3.550 3.550 3.936 -0.386 RESID 214 (E): C 177.540 177.540 178.712 -1.172 RESID 214 (E): CA 60.980 60.980 59.441 1.539 RESID 214 (E): CB 29.190 29.190 29.665 -0.475 RESID 214 (E): H 7.880 7.880 8.046 -0.166 RESID 215 (Q): N 114.450 114.450 117.449 -2.999 RESID 215 (Q): HA 3.960 3.960 4.091 -0.131 RESID 215 (Q): C 178.900 178.900 178.554 0.346 RESID 215 (Q): CA 58.610 58.610 58.300 0.310 RESID 215 (Q): CB 27.690 27.690 28.249 -0.559 RESID 215 (Q): H 7.060 7.060 8.461 -1.401 RESID 216 (M): N 119.440 119.440 118.514 0.926 RESID 216 (M): HA 4.140 4.140 4.293 -0.153 RESID 216 (M): C 178.310 178.310 177.790 0.520 RESID 216 (M): CA 59.710 59.710 58.011 1.699 RESID 216 (M): CB 34.550 34.550 32.553 1.997 RESID 216 (M): H 7.920 7.920 7.555 0.365 RESID 217 (C): N 118.970 118.970 118.042 0.928 RESID 217 (C): HA 4.380 4.380 4.151 0.229 RESID 217 (C): C 176.910 176.910 176.967 -0.057 RESID 217 (C): CA 59.860 59.860 62.706 -2.846 RESID 217 (C): CB 41.940 41.940 26.902 15.038 RESID 217 (C): H 9.240 9.240 7.671 1.569 RESID 218 (I): N 123.890 123.890 118.250 5.640 RESID 218 (I): HA 3.500 3.500 3.941 -0.441 RESID 218 (I): C 177.990 177.990 177.518 0.472 RESID 218 (I): CA 66.820 66.820 65.010 1.810 RESID 218 (I): CB 38.080 38.080 37.185 0.895 RESID 218 (I): H 8.310 8.310 7.879 0.431 RESID 219 (T): N 118.720 118.720 114.933 3.787 RESID 219 (T): HA 3.900 3.900 3.902 -0.002 RESID 219 (T): C 176.710 176.710 176.901 -0.191 RESID 219 (T): CA 67.190 67.190 66.590 0.600 RESID 219 (T): CB 68.130 68.130 68.288 -0.158 RESID 219 (T): H 8.080 8.080 7.891 0.189 RESID 220 (Q): N 122.330 122.330 119.152 3.178 RESID 220 (Q): HA 3.620 3.620 4.143 -0.523 RESID 220 (Q): C 177.170 177.170 178.189 -1.019 RESID 220 (Q): CA 58.660 58.660 59.070 -0.410 RESID 220 (Q): CB 28.140 28.140 28.080 0.060 RESID 220 (Q): H 8.750 8.750 7.687 1.063 RESID 221 (Y): N 120.710 120.710 121.617 -0.907 RESID 221 (Y): HA 2.880 2.880 4.245 -1.365 RESID 221 (Y): C 178.180 178.180 177.569 0.611 RESID 221 (Y): CA 62.050 62.050 60.756 1.294 RESID 221 (Y): CB 36.970 36.970 38.097 -1.127 RESID 221 (Y): H 8.610 8.610 7.502 1.108 RESID 222 (Q): N 120.070 120.070 117.234 2.836 RESID 222 (Q): HA 3.710 3.710 3.611 0.099 RESID 222 (Q): C 178.660 178.660 179.054 -0.394 RESID 222 (Q): CA 59.080 59.080 58.633 0.447 RESID 222 (Q): CB 27.470 27.470 27.704 -0.234 RESID 222 (Q): H 8.210 8.210 8.638 -0.428 RESID 223 (R): N 118.900 118.900 118.492 0.408 RESID 223 (R): HA 3.950 3.950 4.139 -0.189 RESID 223 (R): C 179.570 179.570 178.847 0.723 RESID 223 (R): CA 59.190 59.190 58.870 0.320 RESID 223 (R): CB 30.440 30.440 30.165 0.275 RESID 223 (R): H 8.030 8.030 7.494 0.536 RESID 224 (E): N 117.480 117.480 120.170 -2.690 RESID 224 (E): HA 4.010 4.010 4.199 -0.189 RESID 224 (E): C 178.890 178.890 178.607 0.283 RESID 224 (E): CA 57.740 57.740 58.907 -1.167 RESID 224 (E): CB 29.890 29.890 29.470 0.420 RESID 224 (E): H 8.260 8.260 7.854 0.406 RESID 225 (S): N 114.930 114.930 115.680 -0.750 RESID 225 (S): HA 3.950 3.950 4.254 -0.304 RESID 225 (S): C 175.620 175.620 176.593 -0.973 RESID 225 (S): CA 61.020 61.020 62.084 -1.064 RESID 225 (S): CB 62.680 62.680 62.808 -0.128 RESID 225 (S): H 8.310 8.310 8.751 -0.441 RESID 226 (Q): N 120.300 120.300 119.374 0.926 RESID 226 (Q): HA 4.120 4.120 4.027 0.093 RESID 226 (Q): C 177.260 177.260 178.246 -0.986 RESID 226 (Q): CA 57.910 57.910 58.657 -0.747 RESID 226 (Q): CB 28.280 28.280 28.250 0.030 RESID 226 (Q): H 7.620 7.620 7.814 -0.194 RESID 227 (A): N 120.920 120.920 121.546 -0.626 RESID 227 (A): HA 4.150 4.150 4.227 -0.077 RESID 227 (A): C 178.710 178.710 179.440 -0.730 RESID 227 (A): CA 53.900 53.900 54.621 -0.721 RESID 227 (A): CB 18.480 18.480 18.188 0.292 RESID 227 (A): H 7.590 7.590 7.568 0.022 RESID 228 (Y): N 118.610 118.610 120.675 -2.065 RESID 228 (Y): HA 4.210 4.210 4.496 -0.286 RESID 228 (Y): C 176.800 176.800 177.335 -0.535 RESID 228 (Y): CA 59.850 59.850 60.795 -0.945 RESID 228 (Y): CB 38.680 38.680 38.643 0.037 RESID 228 (Y): H 7.920 7.920 8.540 -0.620 RESID 229 (Y): N 118.570 118.570 118.032 0.538 RESID 229 (Y): HA 4.360 4.360 4.055 0.305 RESID 229 (Y): C 176.350 176.350 177.238 -0.888 RESID 229 (Y): CA 59.010 59.010 61.088 -2.078 RESID 229 (Y): CB 38.220 38.220 38.583 -0.363 RESID 229 (Y): H 7.860 7.860 8.316 -0.456 RESID 230 (Q): N 119.850 119.850 117.883 1.967 RESID 230 (Q): HA 4.210 4.210 4.395 -0.185 RESID 230 (Q): C 176.050 176.050 175.352 0.698 RESID 230 (Q): CA 56.250 56.250 56.630 -0.381 RESID 230 (Q): CB 28.860 28.860 30.513 -1.653 RESID 230 (Q): H 7.920 7.920 7.552 0.368 RESID 231 (R): N 120.850 120.850 119.268 1.582 RESID 231 (R): HA 4.240 4.240 4.485 -0.245 RESID 231 (R): C 176.890 176.890 175.399 1.491 RESID 231 (R): CA 56.640 56.640 55.502 1.137 RESID 231 (R): CB 30.690 30.690 31.461 -0.771 RESID 231 (R): H 7.980 7.980 7.814 0.166 RESID 232 (G): N 109.450 109.450 110.199 -0.749 RESID 232 (G): C 173.560 173.560 173.701 -0.141 RESID 232 (G): CA 45.140 45.140 44.546 0.594 RESID 232 (G): H 8.250 8.250 8.428 -0.178 RESID 233 (A): N 124.050 124.050 123.787 0.263 RESID 233 (A): HA 4.340 4.340 4.060 0.280 RESID 233 (A): C 176.870 176.870 177.278 -0.408 RESID 233 (A): CA 52.390 52.390 52.430 -0.040 RESID 233 (A): CB 19.440 19.440 18.044 1.396 RESID 233 (A): H 8.080 8.080 8.395 -0.315 N HA C CA CB H RESID 94 (L): -1.252 -0.398 0.526 0.304 -1.727 -0.250 RESID 95 (V): -0.087 0.028 ----- -0.577 -0.037 -0.176 RESID 96 (P): ----- -0.310 0.635 0.151 -0.419 ----- RESID 97 (R): 1.467 -0.812 1.080 1.091 -2.031 -0.382 RESID 98 (G): 0.756 ----- 0.861 0.454 ----- -0.293 RESID 99 (S): -0.882 -0.086 1.117 0.169 -0.730 -0.123 RESID 100 (H): -5.322 -0.119 0.253 0.425 0.073 -0.189 RESID 101 (M): 0.357 0.173 0.754 -0.941 -0.346 0.268 RESID 102 (S): -2.146 -0.118 1.304 0.122 0.152 0.001 RESID 103 (N): -0.981 -0.034 0.849 0.210 -0.167 0.178 RESID 104 (K): 0.677 0.181 ----- -1.119 -0.208 -0.159 RESID 105 (P): ----- 0.085 0.049 -0.921 -0.067 ----- RESID 106 (S): 2.185 -0.184 0.763 0.803 -0.602 0.695 RESID 107 (K): 0.307 -0.093 ----- 1.301 -0.396 -0.188 RESID 108 (P): ----- -0.057 0.644 -0.085 0.792 ----- RESID 109 (K): -3.052 -0.305 1.034 0.041 -0.966 0.004 RESID 110 (T): -0.418 -0.152 1.031 -0.446 0.190 0.024 RESID 111 (N): 0.078 -0.193 1.594 -0.152 -0.777 0.129 RESID 112 (M): -3.460 -0.261 0.641 -0.437 -0.435 -0.134 RESID 113 (K): -2.189 -0.069 1.491 0.305 -1.177 -0.209 RESID 114 (H): -1.194 -0.382 -0.196 -0.088 -1.341 0.548 RESID 115 (V): 0.755 -0.269 0.180 -0.196 -0.867 -0.450 RESID 116 (A): -0.484 -0.591 1.377 1.277 -0.870 -0.071 RESID 117 (G): 1.216 ----- -0.102 -0.419 ----- -0.873 RESID 118 (A): -1.746 -0.611 0.706 0.781 -1.040 -0.200 RESID 119 (A): 0.901 -0.472 0.927 0.605 -1.486 0.005 RESID 120 (A): 0.716 -0.403 0.578 0.520 -0.486 -0.241 RESID 121 (A): 0.106 -0.619 1.761 1.148 -1.181 -0.232 RESID 122 (G): 1.055 ----- -0.333 -0.232 ----- -1.470 RESID 123 (A): -3.948 -0.414 1.102 0.578 -1.576 0.004 RESID 124 (V): -1.910 -0.413 1.038 0.459 -1.123 -0.151 RESID 125 (V): -0.563 -0.247 1.050 -0.123 0.412 -0.160 RESID 126 (G): -1.996 ----- 0.271 -0.052 ----- 0.088 RESID 127 (G): -1.682 ----- -0.895 -0.451 ----- 0.109 RESID 128 (L): -0.740 0.146 0.809 -1.476 -0.002 0.288 RESID 129 (G): 7.740 ----- 0.227 1.491 ----- 0.577 RESID 130 (G): 2.084 ----- -0.503 -0.062 ----- -0.149 RESID 131 (Y): -0.568 -0.390 0.289 1.598 -0.142 -0.050 RESID 132 (M): -0.706 -0.223 -1.462 -1.401 0.628 0.691 RESID 133 (L): -5.948 -0.468 1.933 -0.869 -0.301 -0.482 RESID 134 (G): 0.704 ----- -1.117 0.245 ----- 0.327 RESID 135 (S): -1.638 -0.056 1.803 1.461 -1.413 0.338 RESID 136 (V): 0.421 0.009 -0.389 0.794 0.029 0.226 RESID 137 (M): -0.954 0.035 -0.265 0.412 2.038 0.704 RESID 138 (S): -3.118 -0.073 -0.107 -0.266 -0.523 -0.156 RESID 139 (R): 3.429 -0.357 ----- 1.538 ----- 0.087 RESID 140 (P): ----- -0.097 -0.059 0.167 -0.319 ----- RESID 141 (L): 4.103 0.229 -1.265 -1.140 -1.558 0.560 RESID 142 (I): 1.105 0.060 -0.309 -0.370 0.308 -1.234 RESID 143 (H): -0.655 0.422 -0.338 -1.573 -0.647 -0.015 RESID 144 (F): 0.437 -0.449 0.544 2.514 -0.172 1.628 RESID 145 (G): 2.616 ----- -0.399 0.643 ----- 0.389 RESID 146 (N): -3.205 -0.195 -0.752 0.698 0.826 -0.685 RESID 147 (D): 0.617 -0.189 -0.469 0.653 0.362 0.160 RESID 148 (Y): -1.091 -0.088 0.269 0.129 -1.079 0.065 RESID 149 (E): 1.624 -0.414 -1.456 -0.101 0.375 -0.548 RESID 150 (D): -2.849 -0.191 0.113 1.293 0.111 0.189 RESID 151 (R): 0.941 -0.196 -1.108 0.705 -0.616 0.155 RESID 152 (Y): -1.549 -0.107 2.237 0.441 0.277 0.281 RESID 153 (Y): -0.486 0.107 -0.924 0.045 -0.283 0.490 RESID 154 (R): -0.778 -0.013 0.870 0.778 -0.337 0.050 RESID 155 (E): 0.690 -0.263 0.989 0.772 -0.371 0.523 RESID 156 (N): -1.777 -0.059 -1.080 1.252 1.994 -0.029 RESID 157 (M): 1.378 -0.755 -0.840 1.757 0.251 0.077 RESID 158 (Y): -3.145 -0.030 -0.086 0.043 -1.136 -0.545 RESID 159 (R): 0.596 0.159 1.236 0.976 1.533 0.901 RESID 160 (Y): 0.309 0.376 ----- 0.161 -3.381 0.183 RESID 161 (P): ----- -0.015 -0.507 1.050 -0.326 ----- RESID 162 (N): -0.958 0.023 -1.938 -1.950 -1.088 -0.144 RESID 163 (Q): -4.486 -0.046 -0.058 -0.402 2.036 -0.246 RESID 164 (V): -2.498 0.448 0.514 -2.073 -0.401 0.455 RESID 165 (Y): -2.086 0.286 -0.687 0.445 2.010 0.204 RESID 166 (Y): -7.469 -0.411 ----- 0.694 -0.704 0.192 RESID 167 (R): ----- 0.031 ----- -0.404 -0.634 ----- RESID 168 (P): ----- 0.439 1.004 1.174 0.311 ----- RESID 169 (V): -1.743 0.911 ----- 1.873 0.745 0.373 RESID 170 (D): ----- ----- -2.159 -1.680 -1.433 ----- RESID 171 (Q): 1.169 0.241 ----- -1.317 ----- 0.810 RESID 173 (S): ----- 0.106 ----- 1.702 -0.897 ----- RESID 174 (N): ----- 0.070 -3.135 -1.434 0.726 ----- RESID 175 (Q): -3.072 ----- -0.634 -0.287 ----- -0.216 RESID 176 (N): -0.136 -0.062 0.703 0.006 -0.358 -0.221 RESID 177 (N): -0.097 0.056 ----- -0.470 -0.833 0.755 RESID 178 (F): ----- ----- 0.308 0.744 ----- ----- RESID 179 (V): -0.444 0.186 -0.906 1.504 1.643 0.979 RESID 180 (H): -1.355 -0.070 -0.244 -0.087 -1.898 0.453 RESID 181 (D): -1.902 -0.063 -2.246 0.117 0.034 -0.259 RESID 182 (C): 1.130 0.251 0.004 -2.890 14.539 -0.401 RESID 183 (V): 2.145 -0.016 -1.016 -0.029 0.737 1.561 RESID 184 (N): -0.991 -0.162 0.218 0.341 0.187 0.117 RESID 185 (I): -2.836 -0.057 -0.150 -1.453 0.233 0.651 RESID 186 (T): 0.594 -0.340 0.410 1.270 -0.602 -0.279 RESID 187 (V): 0.633 -0.126 -0.876 0.929 -0.508 0.547 RESID 188 (K): 0.988 0.153 -0.371 -0.302 0.284 0.122 RESID 199 (E): -1.028 0.860 0.503 0.483 0.756 -0.092 RESID 200 (N): -0.119 0.182 0.357 -0.198 0.326 0.261 RESID 201 (F): 3.365 0.724 0.012 -0.702 -0.163 0.782 RESID 202 (T): -1.295 -0.004 -0.445 -1.420 1.382 1.015 RESID 203 (E): -1.521 -0.004 0.482 0.116 0.152 0.131 RESID 204 (T): 2.439 -0.405 -1.458 1.627 0.408 -0.113 RESID 205 (D): -3.839 0.017 -0.961 0.049 1.419 -0.905 RESID 206 (I): 0.544 -0.311 -0.878 -0.625 -0.546 0.323 RESID 207 (K): -1.410 -0.064 1.171 0.500 0.019 0.034 RESID 208 (I): -1.081 0.102 -0.190 -0.631 0.159 0.306 RESID 209 (M): 0.812 -0.064 -0.337 1.541 1.698 0.777 RESID 210 (E): -1.708 -0.236 -0.945 1.218 -0.243 0.874 RESID 211 (R): -3.301 0.202 0.497 -1.261 0.169 -0.265 RESID 212 (V): 0.381 -0.174 0.196 0.654 1.095 0.490 RESID 213 (V): -0.084 0.080 -0.140 -0.668 -0.443 1.286 RESID 214 (E): 0.252 -0.386 -1.172 1.539 -0.475 -0.166 RESID 215 (Q): -2.999 -0.131 0.346 0.310 -0.559 -1.401 RESID 216 (M): 0.926 -0.153 0.520 1.699 1.997 0.365 RESID 217 (C): 0.928 0.229 -0.057 -2.846 15.038 1.569 RESID 218 (I): 5.640 -0.441 0.472 1.810 0.895 0.431 RESID 219 (T): 3.787 -0.002 -0.191 0.600 -0.158 0.189 RESID 220 (Q): 3.178 -0.523 -1.019 -0.410 0.060 1.063 RESID 221 (Y): -0.907 -1.365 0.611 1.294 -1.127 1.108 RESID 222 (Q): 2.836 0.099 -0.394 0.447 -0.234 -0.428 RESID 223 (R): 0.408 -0.189 0.723 0.320 0.275 0.536 RESID 224 (E): -2.690 -0.189 0.283 -1.167 0.420 0.406 RESID 225 (S): -0.750 -0.304 -0.973 -1.064 -0.128 -0.441 RESID 226 (Q): 0.926 0.093 -0.986 -0.747 0.030 -0.194 RESID 227 (A): -0.626 -0.077 -0.730 -0.721 0.292 0.022 RESID 228 (Y): -2.065 -0.286 -0.535 -0.945 0.037 -0.620 RESID 229 (Y): 0.538 0.305 -0.888 -2.078 -0.363 -0.456 RESID 230 (Q): 1.967 -0.185 0.698 -0.381 -1.653 0.368 RESID 231 (R): 1.582 -0.245 1.491 1.137 -0.771 0.166 RESID 232 (G): -0.749 ----- -0.141 0.594 ----- -0.178 RESID 233 (A): 0.263 0.280 -0.408 -0.040 1.396 -0.315 DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 119 Average Difference: 0.370 +/- 2.187 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 138 Average Difference: 0.097 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 119 Average Difference: -0.043 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 130 Average Difference: -0.114 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 2.165 ppm Count: 115 Average Difference: -0.113 +/- 2.171 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 119 Average Difference: -0.116 +/- 0.536 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 110.204 0.306 RESID 93 (G): C 173.680 173.680 173.473 0.207 RESID 93 (G): CA 45.150 45.150 43.841 1.309 RESID 93 (G): H 8.410 8.410 8.802 -0.392 RESID 94 (L): N 121.790 121.790 119.345 2.445 RESID 94 (L): HA 4.360 4.360 4.638 -0.278 RESID 94 (L): C 177.120 177.120 175.590 1.530 RESID 94 (L): CA 54.970 54.970 55.141 -0.171 RESID 94 (L): CB 42.380 42.380 42.564 -0.184 RESID 94 (L): H 8.100 8.100 8.235 -0.135 RESID 95 (V): N 123.550 123.550 121.327 2.223 RESID 95 (V): HA 4.380 4.380 4.344 0.036 RESID 95 (V): CA 59.800 59.800 60.813 -1.014 RESID 95 (V): CB 32.550 32.550 31.351 1.200 RESID 95 (V): H 8.200 8.200 8.350 -0.150 RESID 96 (P): HA 4.390 4.390 4.630 -0.240 RESID 96 (P): C 176.840 176.840 176.563 0.277 RESID 96 (P): CA 63.040 63.040 62.400 0.640 RESID 96 (P): CB 32.080 32.080 32.324 -0.244 RESID 97 (R): N 122.000 122.000 120.076 1.924 RESID 97 (R): HA 4.300 4.300 4.341 -0.041 RESID 97 (R): C 176.970 176.970 177.157 -0.187 RESID 97 (R): CA 56.300 56.300 56.449 -0.149 RESID 97 (R): CB 30.810 30.810 30.661 0.149 RESID 97 (R): H 8.490 8.490 8.402 0.088 RESID 98 (G): N 110.160 110.160 110.985 -0.825 RESID 98 (G): C 173.990 173.990 173.684 0.306 RESID 98 (G): CA 45.140 45.140 45.199 -0.059 RESID 98 (G): H 8.460 8.460 8.532 -0.072 RESID 99 (S): N 115.360 115.360 114.907 0.453 RESID 99 (S): HA 4.420 4.420 4.475 -0.055 RESID 99 (S): C 174.380 174.380 172.915 1.465 RESID 99 (S): CA 58.240 58.240 57.901 0.339 RESID 99 (S): CB 63.840 63.840 65.254 -1.415 RESID 99 (S): H 8.220 8.220 7.920 0.300 RESID 100 (H): N 120.670 120.670 125.889 -5.219 RESID 100 (H): HA 4.700 4.700 4.783 -0.083 RESID 100 (H): C 174.540 174.540 174.024 0.516 RESID 100 (H): CA 55.590 55.590 55.860 -0.270 RESID 100 (H): CB 29.370 29.370 29.179 0.191 RESID 100 (H): H 8.580 8.580 8.734 -0.154 RESID 101 (M): N 121.760 121.760 123.723 -1.963 RESID 101 (M): HA 4.480 4.480 4.631 -0.151 RESID 101 (M): C 175.990 175.990 175.036 0.954 RESID 101 (M): CA 55.430 55.430 55.285 0.145 RESID 101 (M): CB 32.880 32.880 34.267 -1.387 RESID 101 (M): H 8.360 8.360 8.063 0.297 RESID 102 (S): N 117.190 117.190 120.336 -3.146 RESID 102 (S): HA 4.470 4.470 4.679 -0.209 RESID 102 (S): C 174.070 174.070 173.126 0.944 RESID 102 (S): CA 58.140 58.140 58.472 -0.332 RESID 102 (S): CB 63.790 63.790 63.969 -0.179 RESID 102 (S): H 8.400 8.400 8.542 -0.142 RESID 103 (N): N 121.100 121.100 122.185 -1.085 RESID 103 (N): HA 4.710 4.710 4.904 -0.194 RESID 103 (N): C 174.720 174.720 173.676 1.044 RESID 103 (N): CA 53.020 53.020 52.729 0.291 RESID 103 (N): CB 38.900 38.900 39.422 -0.522 RESID 103 (N): H 8.460 8.460 8.417 0.043 RESID 104 (K): N 122.740 122.740 120.747 1.993 RESID 104 (K): HA 4.590 4.590 4.702 -0.112 RESID 104 (K): CA 54.190 54.190 54.325 -0.135 RESID 104 (K): CB 32.540 32.540 32.738 -0.198 RESID 104 (K): H 8.270 8.270 8.488 -0.218 RESID 105 (P): HA 4.450 4.450 4.373 0.077 RESID 105 (P): C 176.860 176.860 177.115 -0.255 RESID 105 (P): CA 63.010 63.010 63.749 -0.739 RESID 105 (P): CB 32.130 32.130 32.457 -0.327 RESID 106 (S): N 116.950 116.950 115.792 1.158 RESID 106 (S): HA 4.440 4.440 4.565 -0.125 RESID 106 (S): C 174.080 174.080 173.427 0.653 RESID 106 (S): CA 58.060 58.060 57.818 0.242 RESID 106 (S): CB 63.990 63.990 63.978 0.012 RESID 106 (S): H 8.460 8.460 7.887 0.573 RESID 107 (K): N 124.140 124.140 124.909 -0.769 RESID 107 (K): HA 4.610 4.610 4.705 -0.095 RESID 107 (K): CA 54.190 54.190 53.414 0.776 RESID 107 (K): CB 32.590 32.590 32.929 -0.340 RESID 107 (K): H 8.350 8.350 8.531 -0.181 RESID 108 (P): HA 4.410 4.410 4.413 -0.003 RESID 108 (P): C 176.770 176.770 176.185 0.585 RESID 108 (P): CA 62.960 62.960 62.973 -0.013 RESID 108 (P): CB 32.180 32.180 31.798 0.382 RESID 109 (K): N 121.980 121.980 125.519 -3.539 RESID 109 (K): HA 4.330 4.330 4.694 -0.364 RESID 109 (K): C 176.780 176.780 175.926 0.854 RESID 109 (K): CA 56.350 56.350 55.919 0.431 RESID 109 (K): CB 32.940 32.940 32.717 0.223 RESID 109 (K): H 8.520 8.520 8.599 -0.079 RESID 110 (T): N 115.200 115.200 116.189 -0.989 RESID 110 (T): HA 4.330 4.330 4.462 -0.132 RESID 110 (T): C 173.910 173.910 173.013 0.897 RESID 110 (T): CA 61.620 61.620 62.292 -0.672 RESID 110 (T): CB 69.940 69.940 69.921 0.019 RESID 110 (T): H 8.140 8.140 8.156 -0.016 RESID 111 (N): N 121.260 121.260 121.228 0.032 RESID 111 (N): HA 4.710 4.710 5.142 -0.432 RESID 111 (N): C 174.990 174.990 173.346 1.644 RESID 111 (N): CA 53.050 53.050 52.764 0.286 RESID 111 (N): CB 38.680 38.680 40.486 -1.806 RESID 111 (N): H 8.550 8.550 9.006 -0.456 RESID 112 (M): N 121.220 121.220 121.562 -0.342 RESID 112 (M): HA 4.430 4.430 4.804 -0.374 RESID 112 (M): C 175.960 175.960 174.316 1.644 RESID 112 (M): CA 55.430 55.430 54.846 0.584 RESID 112 (M): CB 32.810 32.810 35.361 -2.550 RESID 112 (M): H 8.340 8.340 8.248 0.092 RESID 113 (K): N 122.300 122.300 122.647 -0.347 RESID 113 (K): HA 4.240 4.240 4.719 -0.479 RESID 113 (K): C 176.120 176.120 175.043 1.077 RESID 113 (K): CA 56.350 56.350 56.837 -0.487 RESID 113 (K): CB 33.020 33.020 32.830 0.190 RESID 113 (K): H 8.310 8.310 8.550 -0.240 RESID 114 (H): N 120.480 120.480 120.140 0.340 RESID 114 (H): HA 4.680 4.680 4.746 -0.066 RESID 114 (H): C 174.320 174.320 173.354 0.966 RESID 114 (H): CA 55.400 55.400 55.546 -0.146 RESID 114 (H): CB 29.420 29.420 30.343 -0.923 RESID 114 (H): H 8.500 8.500 8.468 0.032 RESID 115 (V): N 122.560 122.560 121.566 0.994 RESID 115 (V): HA 4.090 4.090 4.282 -0.192 RESID 115 (V): C 175.460 175.460 174.720 0.740 RESID 115 (V): CA 61.980 61.980 62.318 -0.338 RESID 115 (V): CB 32.860 32.860 33.169 -0.309 RESID 115 (V): H 8.160 8.160 8.520 -0.360 RESID 116 (A): N 128.130 128.130 128.627 -0.497 RESID 116 (A): HA 4.290 4.290 4.607 -0.317 RESID 116 (A): C 178.010 178.010 176.326 1.684 RESID 116 (A): CA 52.590 52.590 52.197 0.393 RESID 116 (A): CB 19.220 19.220 20.207 -0.987 RESID 116 (A): H 8.460 8.460 8.436 0.024 RESID 117 (G): N 108.640 108.640 108.223 0.417 RESID 117 (G): C 173.850 173.850 174.298 -0.448 RESID 117 (G): CA 45.120 45.120 45.623 -0.503 RESID 117 (G): H 8.380 8.380 10.118 -1.738 RESID 118 (A): N 123.750 123.750 121.970 1.780 RESID 118 (A): HA 4.280 4.280 5.451 -1.171 RESID 118 (A): C 177.620 177.620 177.091 0.529 RESID 118 (A): CA 52.460 52.460 52.285 0.175 RESID 118 (A): CB 19.280 19.280 20.690 -1.410 RESID 118 (A): H 8.140 8.140 10.070 -1.930 RESID 119 (A): N 123.160 123.160 122.816 0.344 RESID 119 (A): HA 4.280 4.280 5.388 -1.108 RESID 119 (A): C 177.550 177.550 176.333 1.217 RESID 119 (A): CA 52.430 52.430 52.066 0.364 RESID 119 (A): CB 19.050 19.050 20.072 -1.022 RESID 119 (A): H 8.290 8.290 10.674 -2.384 RESID 120 (A): N 123.190 123.190 122.137 1.053 RESID 120 (A): HA 4.270 4.270 5.240 -0.970 RESID 120 (A): C 177.490 177.490 176.830 0.660 RESID 120 (A): CA 52.340 52.340 52.573 -0.233 RESID 120 (A): CB 19.140 19.140 19.711 -0.571 RESID 120 (A): H 8.190 8.190 10.681 -2.491 RESID 121 (A): N 123.140 123.140 124.225 -1.085 RESID 121 (A): HA 4.270 4.270 4.822 -0.552 RESID 121 (A): C 178.170 178.170 177.335 0.835 RESID 121 (A): CA 52.630 52.630 51.859 0.771 RESID 121 (A): CB 19.050 19.050 19.880 -0.830 RESID 121 (A): H 8.220 8.220 8.615 -0.395 RESID 122 (G): N 107.870 107.870 107.971 -0.101 RESID 122 (G): C 173.660 173.660 173.132 0.528 RESID 122 (G): CA 45.130 45.130 44.753 0.377 RESID 122 (G): H 8.290 8.290 8.403 -0.113 RESID 123 (A): N 123.440 123.440 121.355 2.085 RESID 123 (A): HA 4.340 4.340 4.561 -0.221 RESID 123 (A): C 177.530 177.530 176.706 0.824 RESID 123 (A): CA 52.300 52.300 51.835 0.465 RESID 123 (A): CB 19.440 19.440 20.696 -1.256 RESID 123 (A): H 8.050 8.050 8.283 -0.233 RESID 124 (V): N 119.580 119.580 121.447 -1.867 RESID 124 (V): HA 4.110 4.110 4.253 -0.143 RESID 124 (V): C 176.310 176.310 175.395 0.915 RESID 124 (V): CA 62.180 62.180 62.648 -0.468 RESID 124 (V): CB 32.740 32.740 32.712 0.028 RESID 124 (V): H 8.120 8.120 8.099 0.021 RESID 125 (V): N 124.550 124.550 127.893 -3.343 RESID 125 (V): HA 4.090 4.090 4.386 -0.296 RESID 125 (V): C 176.620 176.620 175.558 1.062 RESID 125 (V): CA 62.410 62.410 61.519 0.891 RESID 125 (V): CB 32.650 32.650 33.385 -0.735 RESID 125 (V): H 8.260 8.260 8.196 0.064 RESID 126 (G): N 113.040 113.040 116.004 -2.964 RESID 126 (G): C 174.620 174.620 173.770 0.850 RESID 126 (G): CA 45.260 45.260 45.562 -0.302 RESID 126 (G): H 8.550 8.550 8.412 0.138 RESID 127 (G): N 108.320 108.320 108.905 -0.585 RESID 127 (G): C 174.310 174.310 174.749 -0.439 RESID 127 (G): CA 45.290 45.290 45.653 -0.363 RESID 127 (G): H 8.240 8.240 8.032 0.208 RESID 128 (L): N 121.600 121.600 121.937 -0.337 RESID 128 (L): HA 4.330 4.330 4.457 -0.127 RESID 128 (L): C 177.960 177.960 177.296 0.664 RESID 128 (L): CA 55.000 55.000 55.969 -0.969 RESID 128 (L): CB 42.370 42.370 42.603 -0.233 RESID 128 (L): H 8.220 8.220 8.004 0.216 RESID 129 (G): N 109.570 109.570 103.346 6.224 RESID 129 (G): C 174.680 174.680 174.821 -0.141 RESID 129 (G): CA 46.070 46.070 44.571 1.499 RESID 129 (G): H 8.490 8.490 7.907 0.583 RESID 130 (G): N 108.930 108.930 106.588 2.342 RESID 130 (G): C 173.790 173.790 174.750 -0.960 RESID 130 (G): CA 45.090 45.090 45.327 -0.236 RESID 130 (G): H 8.310 8.310 8.473 -0.163 RESID 131 (Y): N 117.690 117.690 118.900 -1.210 RESID 131 (Y): HA 4.460 4.460 4.473 -0.013 RESID 131 (Y): C 175.500 175.500 175.480 0.020 RESID 131 (Y): CA 57.990 57.990 57.715 0.275 RESID 131 (Y): CB 39.980 39.980 39.491 0.489 RESID 131 (Y): H 7.770 7.770 7.952 -0.182 RESID 132 (M): N 120.920 120.920 121.946 -1.026 RESID 132 (M): HA 4.520 4.520 4.581 -0.061 RESID 132 (M): C 172.910 172.910 174.711 -1.801 RESID 132 (M): CA 53.730 53.730 54.356 -0.626 RESID 132 (M): CB 34.590 34.590 32.836 1.754 RESID 132 (M): H 9.060 9.060 8.419 0.641 RESID 133 (L): N 121.230 121.230 128.933 -7.703 RESID 133 (L): HA 4.490 4.490 4.587 -0.097 RESID 133 (L): C 178.220 178.220 176.362 1.858 RESID 133 (L): CA 53.370 53.370 54.723 -1.353 RESID 133 (L): CB 43.570 43.570 42.013 1.557 RESID 133 (L): H 8.070 8.070 8.341 -0.271 RESID 134 (G): N 114.740 114.740 115.115 -0.375 RESID 134 (G): C 172.560 172.560 173.463 -0.903 RESID 134 (G): CA 44.970 44.970 44.984 -0.014 RESID 134 (G): H 9.330 9.330 8.514 0.816 RESID 135 (S): N 112.910 112.910 114.012 -1.102 RESID 135 (S): HA 4.470 4.470 4.569 -0.099 RESID 135 (S): C 175.420 175.420 173.839 1.581 RESID 135 (S): CA 58.410 58.410 57.171 1.239 RESID 135 (S): CB 63.990 63.990 65.156 -1.166 RESID 135 (S): H 8.320 8.320 8.219 0.101 RESID 136 (V): N 121.940 121.940 121.049 0.891 RESID 136 (V): HA 4.060 4.060 4.015 0.045 RESID 136 (V): C 175.950 175.950 175.969 -0.019 RESID 136 (V): CA 63.900 63.900 62.901 0.999 RESID 136 (V): CB 32.160 32.160 31.581 0.579 RESID 136 (V): H 8.490 8.490 8.432 0.058 RESID 137 (M): N 125.490 125.490 127.339 -1.849 RESID 137 (M): HA 4.800 4.800 4.752 0.048 RESID 137 (M): C 175.290 175.290 175.519 -0.229 RESID 137 (M): CA 53.640 53.640 54.488 -0.848 RESID 137 (M): CB 36.990 36.990 35.581 1.409 RESID 137 (M): H 8.840 8.840 8.620 0.220 RESID 138 (S): N 116.140 116.140 116.679 -0.539 RESID 138 (S): HA 4.330 4.330 4.494 -0.164 RESID 138 (S): C 174.340 174.340 173.886 0.454 RESID 138 (S): CA 58.700 58.700 58.453 0.247 RESID 138 (S): CB 63.090 63.090 63.917 -0.827 RESID 138 (S): H 8.410 8.410 8.278 0.132 RESID 139 (R): N 125.960 125.960 122.303 3.657 RESID 139 (R): HA 4.420 4.420 4.668 -0.248 RESID 139 (R): CA 54.950 54.950 53.874 1.076 RESID 139 (R): H 8.630 8.630 8.415 0.215 RESID 140 (P): HA 4.370 4.370 4.513 -0.143 RESID 140 (P): C 176.060 176.060 176.427 -0.367 RESID 140 (P): CA 62.450 62.450 62.382 0.068 RESID 140 (P): CB 32.250 32.250 32.364 -0.114 RESID 141 (L): N 125.110 125.110 117.719 7.391 RESID 141 (L): HA 4.570 4.570 4.433 0.137 RESID 141 (L): C 175.950 175.950 176.372 -0.422 RESID 141 (L): CA 54.370 54.370 55.496 -1.126 RESID 141 (L): CB 40.290 40.290 42.096 -1.806 RESID 141 (L): H 8.660 8.660 8.001 0.659 RESID 142 (I): N 122.550 122.550 119.310 3.240 RESID 142 (I): HA 3.960 3.960 4.044 -0.084 RESID 142 (I): C 173.690 173.690 174.603 -0.913 RESID 142 (I): CA 59.170 59.170 59.440 -0.270 RESID 142 (I): CB 39.730 39.730 39.751 -0.021 RESID 142 (I): H 7.080 7.080 8.328 -1.248 RESID 143 (H): N 122.200 122.200 123.722 -1.522 RESID 143 (H): HA 4.900 4.900 4.643 0.257 RESID 143 (H): C 174.570 174.570 174.706 -0.136 RESID 143 (H): CA 54.120 54.120 55.820 -1.700 RESID 143 (H): CB 29.190 29.190 29.069 0.121 RESID 143 (H): H 8.320 8.320 8.436 -0.116 RESID 144 (F): N 125.520 125.520 125.090 0.430 RESID 144 (F): HA 4.190 4.190 4.507 -0.317 RESID 144 (F): C 176.970 176.970 177.104 -0.134 RESID 144 (F): CA 59.940 59.940 58.757 1.183 RESID 144 (F): CB 40.040 40.040 39.720 0.320 RESID 144 (F): H 10.200 10.200 8.296 1.904 RESID 145 (G): N 108.640 108.640 106.071 2.569 RESID 145 (G): C 173.200 173.200 174.444 -1.244 RESID 145 (G): CA 45.660 45.660 44.958 0.702 RESID 145 (G): H 9.010 9.010 8.302 0.708 RESID 146 (N): N 114.690 114.690 118.241 -3.551 RESID 146 (N): HA 4.860 4.860 5.164 -0.304 RESID 146 (N): C 174.220 174.220 174.475 -0.255 RESID 146 (N): CA 52.540 52.540 51.253 1.287 RESID 146 (N): CB 41.480 41.480 40.786 0.694 RESID 146 (N): H 7.290 7.290 8.034 -0.744 RESID 147 (D): N 123.680 123.680 121.815 1.865 RESID 147 (D): HA 4.420 4.420 4.595 -0.175 RESID 147 (D): C 177.620 177.620 178.335 -0.715 RESID 147 (D): CA 57.750 57.750 56.587 1.163 RESID 147 (D): CB 41.050 41.050 40.967 0.083 RESID 147 (D): H 8.970 8.970 8.906 0.064 RESID 148 (Y): N 119.920 119.920 121.962 -2.042 RESID 148 (Y): HA 4.210 4.210 4.123 0.087 RESID 148 (Y): C 177.990 177.990 177.121 0.869 RESID 148 (Y): CA 61.630 61.630 62.338 -0.708 RESID 148 (Y): CB 37.570 37.570 38.503 -0.933 RESID 148 (Y): H 8.350 8.350 8.451 -0.101 RESID 149 (E): N 119.510 119.510 117.418 2.092 RESID 149 (E): HA 3.520 3.520 3.783 -0.263 RESID 149 (E): C 177.750 177.750 178.951 -1.201 RESID 149 (E): CA 59.780 59.780 59.760 0.020 RESID 149 (E): CB 29.370 29.370 28.675 0.695 RESID 149 (E): H 8.240 8.240 8.844 -0.604 RESID 150 (D): N 117.840 117.840 119.915 -2.075 RESID 150 (D): HA 4.650 4.650 4.893 -0.243 RESID 150 (D): C 178.970 178.970 178.329 0.641 RESID 150 (D): CA 58.630 58.630 57.381 1.249 RESID 150 (D): CB 41.040 41.040 41.099 -0.059 RESID 150 (D): H 7.980 7.980 7.620 0.360 RESID 151 (R): N 119.690 119.690 119.778 -0.088 RESID 151 (R): HA 3.980 3.980 4.036 -0.056 RESID 151 (R): C 177.590 177.590 178.437 -0.847 RESID 151 (R): CA 59.510 59.510 59.012 0.498 RESID 151 (R): CB 29.870 29.870 29.676 0.194 RESID 151 (R): H 8.110 8.110 7.819 0.291 RESID 152 (Y): N 121.040 121.040 122.126 -1.086 RESID 152 (Y): HA 3.850 3.850 3.834 0.016 RESID 152 (Y): C 179.570 179.570 177.634 1.936 RESID 152 (Y): CA 61.980 61.980 61.880 0.100 RESID 152 (Y): CB 38.480 38.480 38.002 0.478 RESID 152 (Y): H 8.420 8.420 8.365 0.055 RESID 153 (Y): N 119.300 119.300 118.922 0.378 RESID 153 (Y): HA 4.260 4.260 4.089 0.171 RESID 153 (Y): C 176.530 176.530 178.276 -1.746 RESID 153 (Y): CA 61.260 61.260 61.059 0.200 RESID 153 (Y): CB 38.490 38.490 38.517 -0.027 RESID 153 (Y): H 8.820 8.820 7.737 1.083 RESID 154 (R): N 116.710 116.710 118.905 -2.195 RESID 154 (R): HA 3.710 3.710 3.692 0.018 RESID 154 (R): C 179.210 179.210 178.376 0.834 RESID 154 (R): CA 59.760 59.760 58.968 0.792 RESID 154 (R): CB 29.640 29.640 30.166 -0.526 RESID 154 (R): H 7.700 7.700 7.763 -0.063 RESID 155 (E): N 115.840 115.840 115.721 0.119 RESID 155 (E): HA 4.080 4.080 4.285 -0.205 RESID 155 (E): C 177.470 177.470 176.641 0.829 RESID 155 (E): CA 57.960 57.960 57.836 0.124 RESID 155 (E): CB 29.970 29.970 30.412 -0.442 RESID 155 (E): H 8.050 8.050 7.806 0.244 RESID 156 (N): N 115.060 115.060 117.131 -2.071 RESID 156 (N): HA 4.610 4.610 4.711 -0.101 RESID 156 (N): C 174.980 174.980 175.876 -0.896 RESID 156 (N): CA 54.290 54.290 53.222 1.068 RESID 156 (N): CB 40.820 40.820 38.637 2.183 RESID 156 (N): H 7.540 7.540 7.508 0.032 RESID 157 (M): N 119.300 119.300 117.892 1.408 RESID 157 (M): HA 3.600 3.600 4.343 -0.743 RESID 157 (M): C 176.300 176.300 177.091 -0.791 RESID 157 (M): CA 59.740 59.740 58.340 1.400 RESID 157 (M): CB 32.290 32.290 31.919 0.371 RESID 157 (M): H 7.550 7.550 7.438 0.112 RESID 158 (Y): N 114.090 114.090 117.302 -3.212 RESID 158 (Y): HA 4.210 4.210 4.261 -0.051 RESID 158 (Y): C 175.940 175.940 176.016 -0.076 RESID 158 (Y): CA 59.100 59.100 59.173 -0.073 RESID 158 (Y): CB 36.470 36.470 37.631 -1.161 RESID 158 (Y): H 7.620 7.620 8.116 -0.496 RESID 159 (R): N 118.560 118.560 118.041 0.519 RESID 159 (R): HA 4.050 4.050 3.867 0.183 RESID 159 (R): C 176.560 176.560 175.367 1.193 RESID 159 (R): CA 56.220 56.220 55.284 0.936 RESID 159 (R): CB 30.520 30.520 28.884 1.636 RESID 159 (R): H 7.480 7.480 6.615 0.865 RESID 160 (Y): N 120.140 120.140 118.916 1.224 RESID 160 (Y): HA 5.060 5.060 4.698 0.362 RESID 160 (Y): CA 54.140 54.140 54.444 -0.304 RESID 160 (Y): CB 35.900 35.900 39.638 -3.738 RESID 160 (Y): H 7.400 7.400 7.186 0.214 RESID 161 (P): HA 4.650 4.650 4.708 -0.058 RESID 161 (P): C 175.530 175.530 176.417 -0.887 RESID 161 (P): CA 63.670 63.670 62.734 0.936 RESID 161 (P): CB 32.920 32.920 33.469 -0.550 RESID 162 (N): N 115.570 115.570 115.957 -0.387 RESID 162 (N): HA 4.740 4.740 4.712 0.028 RESID 162 (N): C 172.810 172.810 175.364 -2.554 RESID 162 (N): CA 51.610 51.610 53.910 -2.300 RESID 162 (N): CB 37.810 37.810 39.350 -1.540 RESID 162 (N): H 8.480 8.480 8.634 -0.154 RESID 163 (Q): N 113.330 113.330 118.908 -5.578 RESID 163 (Q): HA 4.500 4.500 4.474 0.026 RESID 163 (Q): C 174.750 174.750 175.598 -0.848 RESID 163 (Q): CA 54.150 54.150 55.087 -0.937 RESID 163 (Q): CB 33.940 33.940 30.992 2.948 RESID 163 (Q): H 7.310 7.310 7.598 -0.288 RESID 164 (V): N 112.180 112.180 113.723 -1.543 RESID 164 (V): HA 4.870 4.870 4.474 0.396 RESID 164 (V): C 173.940 173.940 173.417 0.523 RESID 164 (V): CA 58.590 58.590 60.535 -1.945 RESID 164 (V): CB 33.750 33.750 34.462 -0.712 RESID 164 (V): H 8.550 8.550 8.171 0.379 RESID 165 (Y): N 120.850 120.850 123.032 -2.182 RESID 165 (Y): HA 5.570 5.570 4.856 0.714 RESID 165 (Y): C 174.570 174.570 174.875 -0.305 RESID 165 (Y): CA 57.020 57.020 57.640 -0.620 RESID 165 (Y): CB 41.700 41.700 39.315 2.385 RESID 165 (Y): H 8.240 8.240 8.169 0.071 RESID 166 (Y): N 111.060 111.060 119.515 -8.455 RESID 166 (Y): HA 4.780 4.780 5.220 -0.440 RESID 166 (Y): CA 55.860 55.860 55.818 0.042 RESID 166 (Y): CB 40.310 40.310 40.387 -0.077 RESID 166 (Y): H 8.570 8.570 8.361 0.209 RESID 167 (R): HA 4.610 4.610 4.650 -0.040 RESID 167 (R): CA 53.390 53.390 52.541 0.849 RESID 167 (R): CB 29.880 29.880 30.060 -0.180 RESID 168 (P): HA 4.590 4.590 4.325 0.265 RESID 168 (P): C 178.080 178.080 177.534 0.546 RESID 168 (P): CA 63.450 63.450 62.160 1.290 RESID 168 (P): CB 32.590 32.590 32.551 0.039 RESID 169 (V): N 119.390 119.390 120.245 -0.855 RESID 169 (V): HA 4.260 4.260 3.459 0.801 RESID 169 (V): CA 64.950 64.950 63.173 1.776 RESID 169 (V): CB 32.420 32.420 31.715 0.705 RESID 169 (V): H 8.620 8.620 8.266 0.354 RESID 170 (D): C 173.380 173.380 175.711 -2.331 RESID 170 (D): CA 53.170 53.170 55.073 -1.903 RESID 170 (D): CB 38.660 38.660 40.104 -1.444 RESID 171 (Q): N 120.230 120.230 118.830 1.400 RESID 171 (Q): HA 4.440 4.440 4.336 0.104 RESID 171 (Q): CA 53.480 53.480 54.907 -1.427 RESID 171 (Q): H 7.940 7.940 7.186 0.754 RESID 173 (S): HA 4.580 4.580 4.506 0.074 RESID 173 (S): CA 59.150 59.150 57.378 1.772 RESID 173 (S): CB 64.020 64.020 65.104 -1.084 RESID 174 (N): HA 4.720 4.720 4.706 0.014 RESID 174 (N): C 173.900 173.900 176.501 -2.601 RESID 174 (N): CA 52.270 52.270 53.703 -1.433 RESID 174 (N): CB 40.220 40.220 39.283 0.937 RESID 175 (Q): N 119.830 119.830 123.810 -3.980 RESID 175 (Q): C 176.830 176.830 176.985 -0.155 RESID 175 (Q): CA 59.030 59.030 59.177 -0.147 RESID 175 (Q): H 8.620 8.620 8.718 -0.098 RESID 176 (N): N 117.150 117.150 116.258 0.892 RESID 176 (N): HA 4.210 4.210 4.256 -0.046 RESID 176 (N): C 177.870 177.870 176.962 0.908 RESID 176 (N): CA 56.490 56.490 55.569 0.921 RESID 176 (N): CB 37.680 37.680 37.896 -0.216 RESID 176 (N): H 8.400 8.400 8.481 -0.081 RESID 177 (N): N 118.450 118.450 119.270 -0.820 RESID 177 (N): HA 4.550 4.550 4.448 0.102 RESID 177 (N): CA 56.000 56.000 56.729 -0.729 RESID 177 (N): CB 38.030 38.030 38.784 -0.754 RESID 177 (N): H 8.590 8.590 7.840 0.750 RESID 178 (F): C 177.640 177.640 177.494 0.146 RESID 178 (F): CA 60.890 60.890 60.588 0.302 RESID 179 (V): N 120.360 120.360 122.435 -2.075 RESID 179 (V): HA 3.440 3.440 3.367 0.073 RESID 179 (V): C 176.790 176.790 177.961 -1.171 RESID 179 (V): CA 67.570 67.570 66.448 1.122 RESID 179 (V): CB 31.950 31.950 30.835 1.115 RESID 179 (V): H 8.900 8.900 6.865 2.035 RESID 180 (H): N 116.660 116.660 117.794 -1.134 RESID 180 (H): HA 4.300 4.300 4.235 0.065 RESID 180 (H): C 176.980 176.980 177.126 -0.146 RESID 180 (H): CA 59.300 59.300 58.189 1.111 RESID 180 (H): CB 28.350 28.350 30.474 -2.124 RESID 180 (H): H 8.370 8.370 8.318 0.052 RESID 181 (D): N 118.500 118.500 120.156 -1.656 RESID 181 (D): HA 4.540 4.540 4.446 0.094 RESID 181 (D): C 176.030 176.030 178.067 -2.037 RESID 181 (D): CA 57.230 57.230 57.465 -0.235 RESID 181 (D): CB 40.980 40.980 40.972 0.008 RESID 181 (D): H 7.530 7.530 8.159 -0.629 RESID 182 (C): N 119.410 119.410 118.019 1.391 RESID 182 (C): HA 4.670 4.670 4.494 0.176 RESID 182 (C): C 177.170 177.170 176.961 0.209 RESID 182 (C): CA 58.660 58.660 61.241 -2.581 RESID 182 (C): CB 40.730 40.730 26.411 14.319 RESID 182 (C): H 8.030 8.030 8.372 -0.342 RESID 183 (V): N 124.440 124.440 122.384 2.056 RESID 183 (V): HA 3.610 3.610 3.764 -0.154 RESID 183 (V): C 176.980 176.980 177.322 -0.342 RESID 183 (V): CA 66.470 66.470 66.468 0.002 RESID 183 (V): CB 31.920 31.920 32.142 -0.222 RESID 183 (V): H 9.150 9.150 7.799 1.351 RESID 184 (N): N 115.940 115.940 117.131 -1.191 RESID 184 (N): HA 4.280 4.280 4.522 -0.242 RESID 184 (N): C 177.630 177.630 177.322 0.308 RESID 184 (N): CA 56.550 56.550 55.666 0.884 RESID 184 (N): CB 38.820 38.820 38.614 0.207 RESID 184 (N): H 7.640 7.640 7.548 0.092 RESID 185 (I): N 116.240 116.240 120.363 -4.123 RESID 185 (I): HA 3.790 3.790 3.686 0.104 RESID 185 (I): C 177.450 177.450 177.573 -0.123 RESID 185 (I): CA 61.530 61.530 63.676 -2.146 RESID 185 (I): CB 37.060 37.060 36.622 0.438 RESID 185 (I): H 8.310 8.310 7.346 0.964 RESID 186 (T): N 117.950 117.950 116.140 1.810 RESID 186 (T): HA 4.010 4.010 4.118 -0.108 RESID 186 (T): C 177.170 177.170 177.122 0.048 RESID 186 (T): CA 68.360 68.360 66.395 1.965 RESID 186 (T): CB 68.220 68.220 68.344 -0.124 RESID 186 (T): H 7.980 7.980 7.917 0.063 RESID 187 (V): N 118.820 118.820 117.503 1.317 RESID 187 (V): HA 3.770 3.770 3.996 -0.226 RESID 187 (V): C 177.150 177.150 177.805 -0.655 RESID 187 (V): CA 66.040 66.040 65.048 0.992 RESID 187 (V): CB 31.310 31.310 31.413 -0.103 RESID 187 (V): H 8.510 8.510 7.489 1.020 RESID 188 (K): N 120.040 120.040 118.890 1.150 RESID 188 (K): HA 4.240 4.240 4.149 0.091 RESID 188 (K): C 176.870 176.870 177.319 -0.449 RESID 188 (K): CA 57.250 57.250 57.260 -0.010 RESID 188 (K): CB 32.550 32.550 32.518 0.032 RESID 188 (K): H 7.400 7.400 7.278 0.122 RESID 199 (E): N 120.200 120.200 122.302 -2.102 RESID 199 (E): HA 4.320 4.320 3.546 0.774 RESID 199 (E): C 175.350 175.350 174.699 0.651 RESID 199 (E): CA 56.160 56.160 55.617 0.543 RESID 199 (E): CB 30.890 30.890 30.491 0.399 RESID 199 (E): H 8.210 8.210 8.182 0.028 RESID 200 (N): N 116.110 116.110 116.014 0.096 RESID 200 (N): HA 4.490 4.490 4.281 0.209 RESID 200 (N): C 174.550 174.550 174.179 0.371 RESID 200 (N): CA 53.650 53.650 53.958 -0.308 RESID 200 (N): CB 37.650 37.650 37.064 0.586 RESID 200 (N): H 8.550 8.550 8.351 0.199 RESID 201 (F): N 118.760 118.760 116.211 2.549 RESID 201 (F): HA 5.250 5.250 4.633 0.617 RESID 201 (F): C 176.890 176.890 176.651 0.239 RESID 201 (F): CA 56.260 56.260 56.761 -0.501 RESID 201 (F): CB 39.450 39.450 39.720 -0.270 RESID 201 (F): H 8.070 8.070 7.264 0.806 RESID 202 (T): N 114.850 114.850 116.638 -1.788 RESID 202 (T): HA 4.580 4.580 4.677 -0.097 RESID 202 (T): C 175.130 175.130 175.586 -0.456 RESID 202 (T): CA 60.520 60.520 61.094 -0.574 RESID 202 (T): CB 71.820 71.820 70.862 0.957 RESID 202 (T): H 9.400 9.400 8.766 0.634 RESID 203 (E): N 119.840 119.840 122.536 -2.696 RESID 203 (E): HA 4.040 4.040 4.015 0.025 RESID 203 (E): C 178.710 178.710 177.877 0.833 RESID 203 (E): CA 59.770 59.770 59.755 0.015 RESID 203 (E): CB 29.200 29.200 28.818 0.382 RESID 203 (E): H 9.020 9.020 8.928 0.092 RESID 204 (T): N 115.470 115.470 114.037 1.433 RESID 204 (T): HA 3.810 3.810 4.279 -0.469 RESID 204 (T): C 175.160 175.160 176.452 -1.292 RESID 204 (T): CA 66.190 66.190 65.193 0.997 RESID 204 (T): CB 68.840 68.840 68.443 0.397 RESID 204 (T): H 7.940 7.940 8.223 -0.283 RESID 205 (D): N 119.510 119.510 122.794 -3.284 RESID 205 (D): HA 4.480 4.480 4.567 -0.087 RESID 205 (D): C 177.520 177.520 178.769 -1.249 RESID 205 (D): CA 57.500 57.500 57.084 0.416 RESID 205 (D): CB 41.510 41.510 39.968 1.542 RESID 205 (D): H 7.560 7.560 8.293 -0.733 RESID 206 (I): N 119.500 119.500 119.449 0.051 RESID 206 (I): HA 3.460 3.460 3.763 -0.303 RESID 206 (I): C 177.090 177.090 177.792 -0.702 RESID 206 (I): CA 64.570 64.570 65.492 -0.922 RESID 206 (I): CB 37.290 37.290 37.743 -0.453 RESID 206 (I): H 8.160 8.160 8.154 0.006 RESID 207 (K): N 119.160 119.160 120.218 -1.058 RESID 207 (K): HA 4.050 4.050 4.094 -0.044 RESID 207 (K): C 179.780 179.780 178.828 0.952 RESID 207 (K): CA 59.090 59.090 59.644 -0.554 RESID 207 (K): CB 32.180 32.180 32.282 -0.102 RESID 207 (K): H 7.670 7.670 7.585 0.085 RESID 208 (I): N 119.070 119.070 119.789 -0.719 RESID 208 (I): HA 3.760 3.760 3.856 -0.096 RESID 208 (I): C 177.870 177.870 177.764 0.106 RESID 208 (I): CA 63.980 63.980 64.285 -0.305 RESID 208 (I): CB 37.780 37.780 38.059 -0.279 RESID 208 (I): H 7.690 7.690 7.569 0.121 RESID 209 (M): N 118.890 118.890 119.394 -0.504 RESID 209 (M): HA 3.760 3.760 3.594 0.166 RESID 209 (M): C 177.920 177.920 177.922 -0.002 RESID 209 (M): CA 59.020 59.020 58.300 0.720 RESID 209 (M): CB 32.990 32.990 31.938 1.052 RESID 209 (M): H 8.850 8.850 8.626 0.224 RESID 210 (E): N 117.940 117.940 118.266 -0.326 RESID 210 (E): HA 3.670 3.670 4.061 -0.391 RESID 210 (E): C 178.230 178.230 178.913 -0.683 RESID 210 (E): CA 60.740 60.740 60.044 0.696 RESID 210 (E): CB 28.930 28.930 29.234 -0.304 RESID 210 (E): H 8.540 8.540 7.928 0.612 RESID 211 (R): N 116.430 116.430 120.097 -3.667 RESID 211 (R): HA 4.200 4.200 4.095 0.105 RESID 211 (R): C 179.080 179.080 178.876 0.204 RESID 211 (R): CA 58.390 58.390 58.292 0.098 RESID 211 (R): CB 30.430 30.430 29.570 0.860 RESID 211 (R): H 7.240 7.240 7.307 -0.067 RESID 212 (V): N 120.190 120.190 119.871 0.319 RESID 212 (V): HA 3.470 3.470 3.522 -0.052 RESID 212 (V): C 177.760 177.760 177.684 0.076 RESID 212 (V): CA 66.300 66.300 65.837 0.463 RESID 212 (V): CB 32.790 32.790 31.627 1.163 RESID 212 (V): H 8.050 8.050 8.213 -0.163 RESID 213 (V): N 119.080 119.080 119.263 -0.183 RESID 213 (V): HA 3.680 3.680 3.602 0.078 RESID 213 (V): C 177.530 177.530 177.334 0.196 RESID 213 (V): CA 65.980 65.980 67.108 -1.128 RESID 213 (V): CB 31.040 31.040 31.641 -0.601 RESID 213 (V): H 9.200 9.200 7.408 1.792 RESID 214 (E): N 120.860 120.860 120.648 0.212 RESID 214 (E): HA 3.550 3.550 3.881 -0.331 RESID 214 (E): C 177.540 177.540 178.649 -1.109 RESID 214 (E): CA 60.980 60.980 59.683 1.297 RESID 214 (E): CB 29.190 29.190 29.660 -0.470 RESID 214 (E): H 7.880 7.880 8.319 -0.440 RESID 215 (Q): N 114.450 114.450 117.750 -3.300 RESID 215 (Q): HA 3.960 3.960 4.027 -0.068 RESID 215 (Q): C 178.900 178.900 178.596 0.304 RESID 215 (Q): CA 58.610 58.610 58.474 0.136 RESID 215 (Q): CB 27.690 27.690 27.901 -0.211 RESID 215 (Q): H 7.060 7.060 8.346 -1.286 RESID 216 (M): N 119.440 119.440 118.652 0.788 RESID 216 (M): HA 4.140 4.140 4.291 -0.151 RESID 216 (M): C 178.310 178.310 177.980 0.330 RESID 216 (M): CA 59.710 59.710 56.939 2.771 RESID 216 (M): CB 34.550 34.550 31.692 2.858 RESID 216 (M): H 7.920 7.920 7.287 0.633 RESID 217 (C): N 118.970 118.970 119.617 -0.647 RESID 217 (C): HA 4.380 4.380 4.034 0.346 RESID 217 (C): C 176.910 176.910 177.296 -0.386 RESID 217 (C): CA 59.860 59.860 63.489 -3.629 RESID 217 (C): CB 41.940 41.940 26.364 15.576 RESID 217 (C): H 9.240 9.240 8.038 1.202 RESID 218 (I): N 123.890 123.890 117.390 6.500 RESID 218 (I): HA 3.500 3.500 3.850 -0.350 RESID 218 (I): C 177.990 177.990 177.699 0.291 RESID 218 (I): CA 66.820 66.820 65.088 1.732 RESID 218 (I): CB 38.080 38.080 36.868 1.212 RESID 218 (I): H 8.310 8.310 7.681 0.629 RESID 219 (T): N 118.720 118.720 114.789 3.931 RESID 219 (T): HA 3.900 3.900 3.856 0.044 RESID 219 (T): C 176.710 176.710 176.713 -0.003 RESID 219 (T): CA 67.190 67.190 66.638 0.552 RESID 219 (T): CB 68.130 68.130 68.401 -0.271 RESID 219 (T): H 8.080 8.080 7.807 0.273 RESID 220 (Q): N 122.330 122.330 119.514 2.816 RESID 220 (Q): HA 3.620 3.620 4.107 -0.487 RESID 220 (Q): C 177.170 177.170 177.764 -0.594 RESID 220 (Q): CA 58.660 58.660 58.695 -0.035 RESID 220 (Q): CB 28.140 28.140 28.396 -0.256 RESID 220 (Q): H 8.750 8.750 7.609 1.141 RESID 221 (Y): N 120.710 120.710 121.392 -0.682 RESID 221 (Y): HA 2.880 2.880 4.229 -1.349 RESID 221 (Y): C 178.180 178.180 177.727 0.453 RESID 221 (Y): CA 62.050 62.050 60.884 1.166 RESID 221 (Y): CB 36.970 36.970 38.112 -1.142 RESID 221 (Y): H 8.610 8.610 7.585 1.026 RESID 222 (Q): N 120.070 120.070 117.226 2.844 RESID 222 (Q): HA 3.710 3.710 3.761 -0.051 RESID 222 (Q): C 178.660 178.660 178.816 -0.156 RESID 222 (Q): CA 59.080 59.080 57.944 1.136 RESID 222 (Q): CB 27.470 27.470 27.647 -0.177 RESID 222 (Q): H 8.210 8.210 8.699 -0.489 RESID 223 (R): N 118.900 118.900 119.508 -0.608 RESID 223 (R): HA 3.950 3.950 4.111 -0.161 RESID 223 (R): C 179.570 179.570 178.750 0.820 RESID 223 (R): CA 59.190 59.190 58.501 0.689 RESID 223 (R): CB 30.440 30.440 30.044 0.396 RESID 223 (R): H 8.030 8.030 7.447 0.583 RESID 224 (E): N 117.480 117.480 119.648 -2.168 RESID 224 (E): HA 4.010 4.010 4.113 -0.103 RESID 224 (E): C 178.890 178.890 178.955 -0.065 RESID 224 (E): CA 57.740 57.740 59.029 -1.289 RESID 224 (E): CB 29.890 29.890 29.357 0.533 RESID 224 (E): H 8.260 8.260 8.444 -0.184 RESID 225 (S): N 114.930 114.930 115.009 -0.079 RESID 225 (S): HA 3.950 3.950 4.202 -0.252 RESID 225 (S): C 175.620 175.620 176.710 -1.090 RESID 225 (S): CA 61.020 61.020 61.851 -0.831 RESID 225 (S): CB 62.680 62.680 62.461 0.219 RESID 225 (S): H 8.310 8.310 8.747 -0.437 RESID 226 (Q): N 120.300 120.300 120.626 -0.326 RESID 226 (Q): HA 4.120 4.120 4.040 0.080 RESID 226 (Q): C 177.260 177.260 178.164 -0.904 RESID 226 (Q): CA 57.910 57.910 58.335 -0.425 RESID 226 (Q): CB 28.280 28.280 28.013 0.267 RESID 226 (Q): H 7.620 7.620 7.824 -0.204 RESID 227 (A): N 120.920 120.920 121.730 -0.810 RESID 227 (A): HA 4.150 4.150 4.220 -0.070 RESID 227 (A): C 178.710 178.710 179.240 -0.530 RESID 227 (A): CA 53.900 53.900 54.554 -0.654 RESID 227 (A): CB 18.480 18.480 18.294 0.186 RESID 227 (A): H 7.590 7.590 7.478 0.112 RESID 228 (Y): N 118.610 118.610 120.126 -1.516 RESID 228 (Y): HA 4.210 4.210 4.639 -0.429 RESID 228 (Y): C 176.800 176.800 177.748 -0.948 RESID 228 (Y): CA 59.850 59.850 60.563 -0.713 RESID 228 (Y): CB 38.680 38.680 38.862 -0.182 RESID 228 (Y): H 7.920 7.920 8.594 -0.674 RESID 229 (Y): N 118.570 118.570 118.606 -0.036 RESID 229 (Y): HA 4.360 4.360 4.118 0.242 RESID 229 (Y): C 176.350 176.350 176.715 -0.365 RESID 229 (Y): CA 59.010 59.010 60.897 -1.887 RESID 229 (Y): CB 38.220 38.220 38.636 -0.416 RESID 229 (Y): H 7.860 7.860 8.133 -0.273 RESID 230 (Q): N 119.850 119.850 117.747 2.103 RESID 230 (Q): HA 4.210 4.210 4.378 -0.168 RESID 230 (Q): C 176.050 176.050 175.687 0.363 RESID 230 (Q): CA 56.250 56.250 56.428 -0.178 RESID 230 (Q): CB 28.860 28.860 31.009 -2.150 RESID 230 (Q): H 7.920 7.920 7.526 0.394 RESID 231 (R): N 120.850 120.850 120.639 0.211 RESID 231 (R): HA 4.240 4.240 4.447 -0.207 RESID 231 (R): C 176.890 176.890 174.922 1.968 RESID 231 (R): CA 56.640 56.640 55.721 0.919 RESID 231 (R): CB 30.690 30.690 31.294 -0.604 RESID 231 (R): H 7.980 7.980 7.797 0.183 RESID 232 (G): N 109.450 109.450 110.312 -0.862 RESID 232 (G): C 173.560 173.560 173.833 -0.273 RESID 232 (G): CA 45.140 45.140 45.559 -0.419 RESID 232 (G): H 8.250 8.250 8.473 -0.223 RESID 233 (A): N 124.050 124.050 123.645 0.405 RESID 233 (A): HA 4.340 4.340 4.131 0.209 RESID 233 (A): C 176.870 176.870 177.754 -0.884 RESID 233 (A): CA 52.390 52.390 52.408 -0.018 RESID 233 (A): CB 19.440 19.440 17.521 1.919 RESID 233 (A): H 8.080 8.080 8.350 -0.270 N HA C CA CB H RESID 94 (L): 2.445 -0.278 1.530 -0.171 -0.184 -0.135 RESID 95 (V): 2.223 0.036 ----- -1.014 1.200 -0.150 RESID 96 (P): ----- -0.240 0.277 0.640 -0.244 ----- RESID 97 (R): 1.924 -0.041 -0.187 -0.149 0.149 0.088 RESID 98 (G): -0.825 ----- 0.306 -0.059 ----- -0.072 RESID 99 (S): 0.453 -0.055 1.465 0.339 -1.415 0.300 RESID 100 (H): -5.219 -0.083 0.516 -0.270 0.191 -0.154 RESID 101 (M): -1.963 -0.151 0.954 0.145 -1.387 0.297 RESID 102 (S): -3.146 -0.209 0.944 -0.332 -0.179 -0.142 RESID 103 (N): -1.085 -0.194 1.044 0.291 -0.522 0.043 RESID 104 (K): 1.993 -0.112 ----- -0.135 -0.198 -0.218 RESID 105 (P): ----- 0.077 -0.255 -0.739 -0.327 ----- RESID 106 (S): 1.158 -0.125 0.653 0.242 0.012 0.573 RESID 107 (K): -0.769 -0.095 ----- 0.776 -0.340 -0.181 RESID 108 (P): ----- -0.003 0.585 -0.013 0.382 ----- RESID 109 (K): -3.539 -0.364 0.854 0.431 0.223 -0.079 RESID 110 (T): -0.989 -0.132 0.897 -0.672 0.019 -0.016 RESID 111 (N): 0.032 -0.432 1.644 0.286 -1.806 -0.456 RESID 112 (M): -0.342 -0.374 1.644 0.584 -2.550 0.092 RESID 113 (K): -0.347 -0.479 1.077 -0.487 0.190 -0.240 RESID 114 (H): 0.340 -0.066 0.966 -0.146 -0.923 0.032 RESID 115 (V): 0.994 -0.192 0.740 -0.338 -0.309 -0.360 RESID 116 (A): -0.497 -0.317 1.684 0.393 -0.987 0.024 RESID 117 (G): 0.417 ----- -0.448 -0.503 ----- -1.738 RESID 118 (A): 1.780 -1.171 0.529 0.175 -1.410 -1.930 RESID 119 (A): 0.344 -1.108 1.217 0.364 -1.022 -2.384 RESID 120 (A): 1.053 -0.970 0.660 -0.233 -0.571 -2.491 RESID 121 (A): -1.085 -0.552 0.835 0.771 -0.830 -0.395 RESID 122 (G): -0.101 ----- 0.528 0.377 ----- -0.113 RESID 123 (A): 2.085 -0.221 0.824 0.465 -1.256 -0.233 RESID 124 (V): -1.867 -0.143 0.915 -0.468 0.028 0.021 RESID 125 (V): -3.343 -0.296 1.062 0.891 -0.735 0.064 RESID 126 (G): -2.964 ----- 0.850 -0.302 ----- 0.138 RESID 127 (G): -0.585 ----- -0.439 -0.363 ----- 0.208 RESID 128 (L): -0.337 -0.127 0.664 -0.969 -0.233 0.216 RESID 129 (G): 6.224 ----- -0.141 1.499 ----- 0.583 RESID 130 (G): 2.342 ----- -0.960 -0.236 ----- -0.163 RESID 131 (Y): -1.210 -0.013 0.020 0.275 0.489 -0.182 RESID 132 (M): -1.026 -0.061 -1.801 -0.626 1.754 0.641 RESID 133 (L): -7.703 -0.097 1.858 -1.353 1.557 -0.271 RESID 134 (G): -0.375 ----- -0.903 -0.014 ----- 0.816 RESID 135 (S): -1.102 -0.099 1.581 1.239 -1.166 0.101 RESID 136 (V): 0.891 0.045 -0.019 0.999 0.579 0.058 RESID 137 (M): -1.849 0.048 -0.229 -0.848 1.409 0.220 RESID 138 (S): -0.539 -0.164 0.454 0.247 -0.827 0.132 RESID 139 (R): 3.657 -0.248 ----- 1.076 ----- 0.215 RESID 140 (P): ----- -0.143 -0.367 0.068 -0.114 ----- RESID 141 (L): 7.391 0.137 -0.422 -1.126 -1.806 0.659 RESID 142 (I): 3.240 -0.084 -0.913 -0.270 -0.021 -1.248 RESID 143 (H): -1.522 0.257 -0.136 -1.700 0.121 -0.116 RESID 144 (F): 0.430 -0.317 -0.134 1.183 0.320 1.904 RESID 145 (G): 2.569 ----- -1.244 0.702 ----- 0.708 RESID 146 (N): -3.551 -0.304 -0.255 1.287 0.694 -0.744 RESID 147 (D): 1.865 -0.175 -0.715 1.163 0.083 0.064 RESID 148 (Y): -2.042 0.087 0.869 -0.708 -0.933 -0.101 RESID 149 (E): 2.092 -0.263 -1.201 0.020 0.695 -0.604 RESID 150 (D): -2.075 -0.243 0.641 1.249 -0.059 0.360 RESID 151 (R): -0.088 -0.056 -0.847 0.498 0.194 0.291 RESID 152 (Y): -1.086 0.016 1.936 0.100 0.478 0.055 RESID 153 (Y): 0.378 0.171 -1.746 0.200 -0.027 1.083 RESID 154 (R): -2.195 0.018 0.834 0.792 -0.526 -0.063 RESID 155 (E): 0.119 -0.205 0.829 0.124 -0.442 0.244 RESID 156 (N): -2.071 -0.101 -0.896 1.068 2.183 0.032 RESID 157 (M): 1.408 -0.743 -0.791 1.400 0.371 0.112 RESID 158 (Y): -3.212 -0.051 -0.076 -0.073 -1.161 -0.496 RESID 159 (R): 0.519 0.183 1.193 0.936 1.636 0.865 RESID 160 (Y): 1.224 0.362 ----- -0.304 -3.738 0.214 RESID 161 (P): ----- -0.058 -0.887 0.936 -0.550 ----- RESID 162 (N): -0.387 0.028 -2.554 -2.300 -1.540 -0.154 RESID 163 (Q): -5.578 0.026 -0.848 -0.937 2.948 -0.288 RESID 164 (V): -1.543 0.396 0.523 -1.945 -0.712 0.379 RESID 165 (Y): -2.182 0.714 -0.305 -0.620 2.385 0.071 RESID 166 (Y): -8.455 -0.440 ----- 0.042 -0.077 0.209 RESID 167 (R): ----- -0.040 ----- 0.849 -0.180 ----- RESID 168 (P): ----- 0.265 0.546 1.290 0.039 ----- RESID 169 (V): -0.855 0.801 ----- 1.776 0.705 0.354 RESID 170 (D): ----- ----- -2.331 -1.903 -1.444 ----- RESID 171 (Q): 1.400 0.104 ----- -1.427 ----- 0.754 RESID 173 (S): ----- 0.074 ----- 1.772 -1.084 ----- RESID 174 (N): ----- 0.014 -2.601 -1.433 0.937 ----- RESID 175 (Q): -3.980 ----- -0.155 -0.147 ----- -0.098 RESID 176 (N): 0.892 -0.046 0.908 0.921 -0.216 -0.081 RESID 177 (N): -0.820 0.102 ----- -0.729 -0.754 0.750 RESID 178 (F): ----- ----- 0.146 0.302 ----- ----- RESID 179 (V): -2.075 0.073 -1.171 1.122 1.115 2.035 RESID 180 (H): -1.134 0.065 -0.146 1.111 -2.124 0.052 RESID 181 (D): -1.656 0.094 -2.037 -0.235 0.008 -0.629 RESID 182 (C): 1.391 0.176 0.209 -2.581 14.319 -0.342 RESID 183 (V): 2.056 -0.154 -0.342 0.002 -0.222 1.351 RESID 184 (N): -1.191 -0.242 0.308 0.884 0.207 0.092 RESID 185 (I): -4.123 0.104 -0.123 -2.146 0.438 0.964 RESID 186 (T): 1.810 -0.108 0.048 1.965 -0.124 0.063 RESID 187 (V): 1.317 -0.226 -0.655 0.992 -0.103 1.020 RESID 188 (K): 1.150 0.091 -0.449 -0.010 0.032 0.122 RESID 199 (E): -2.102 0.774 0.651 0.543 0.399 0.028 RESID 200 (N): 0.096 0.209 0.371 -0.308 0.586 0.199 RESID 201 (F): 2.549 0.617 0.239 -0.501 -0.270 0.806 RESID 202 (T): -1.788 -0.097 -0.456 -0.574 0.957 0.634 RESID 203 (E): -2.696 0.025 0.833 0.015 0.382 0.092 RESID 204 (T): 1.433 -0.469 -1.292 0.997 0.397 -0.283 RESID 205 (D): -3.284 -0.087 -1.249 0.416 1.542 -0.733 RESID 206 (I): 0.051 -0.303 -0.702 -0.922 -0.453 0.006 RESID 207 (K): -1.058 -0.044 0.952 -0.554 -0.102 0.085 RESID 208 (I): -0.719 -0.096 0.106 -0.305 -0.279 0.121 RESID 209 (M): -0.504 0.166 -0.002 0.720 1.052 0.224 RESID 210 (E): -0.326 -0.391 -0.683 0.696 -0.304 0.612 RESID 211 (R): -3.667 0.105 0.204 0.098 0.860 -0.067 RESID 212 (V): 0.319 -0.052 0.076 0.463 1.163 -0.163 RESID 213 (V): -0.183 0.078 0.196 -1.128 -0.601 1.792 RESID 214 (E): 0.212 -0.331 -1.109 1.297 -0.470 -0.440 RESID 215 (Q): -3.300 -0.068 0.304 0.136 -0.211 -1.286 RESID 216 (M): 0.788 -0.151 0.330 2.771 2.858 0.633 RESID 217 (C): -0.647 0.346 -0.386 -3.629 15.576 1.202 RESID 218 (I): 6.500 -0.350 0.291 1.732 1.212 0.629 RESID 219 (T): 3.931 0.044 -0.003 0.552 -0.271 0.273 RESID 220 (Q): 2.816 -0.487 -0.594 -0.035 -0.256 1.141 RESID 221 (Y): -0.682 -1.349 0.453 1.166 -1.142 1.026 RESID 222 (Q): 2.844 -0.051 -0.156 1.136 -0.177 -0.489 RESID 223 (R): -0.608 -0.161 0.820 0.689 0.396 0.583 RESID 224 (E): -2.168 -0.103 -0.065 -1.289 0.533 -0.184 RESID 225 (S): -0.079 -0.252 -1.090 -0.831 0.219 -0.437 RESID 226 (Q): -0.326 0.080 -0.904 -0.425 0.267 -0.204 RESID 227 (A): -0.810 -0.070 -0.530 -0.654 0.186 0.112 RESID 228 (Y): -1.516 -0.429 -0.948 -0.713 -0.182 -0.674 RESID 229 (Y): -0.036 0.242 -0.365 -1.887 -0.416 -0.273 RESID 230 (Q): 2.103 -0.168 0.363 -0.178 -2.150 0.394 RESID 231 (R): 0.211 -0.207 1.968 0.919 -0.604 0.183 RESID 232 (G): -0.862 ----- -0.273 -0.419 ----- -0.223 RESID 233 (A): 0.405 0.209 -0.884 -0.018 1.919 -0.270 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 119 Average Difference: 0.301 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 138 Average Difference: 0.098 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 119 Average Difference: -0.048 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 130 Average Difference: -0.058 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 2.224 ppm Count: 115 Average Difference: -0.203 +/- 2.224 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 119 Average Difference: -0.061 +/- 0.681 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 109.878 0.632 RESID 93 (G): C 173.680 173.680 173.306 0.374 RESID 93 (G): CA 45.150 45.150 45.109 0.041 RESID 93 (G): H 8.410 8.410 8.318 0.092 RESID 94 (L): N 121.790 121.790 120.463 1.327 RESID 94 (L): HA 4.360 4.360 4.330 0.030 RESID 94 (L): C 177.120 177.120 176.358 0.762 RESID 94 (L): CA 54.970 54.970 55.105 -0.135 RESID 94 (L): CB 42.380 42.380 42.786 -0.406 RESID 94 (L): H 8.100 8.100 7.907 0.193 RESID 95 (V): N 123.550 123.550 121.742 1.808 RESID 95 (V): HA 4.380 4.380 4.443 -0.063 RESID 95 (V): CA 59.800 59.800 59.527 0.273 RESID 95 (V): CB 32.550 32.550 32.301 0.249 RESID 95 (V): H 8.200 8.200 8.201 -0.001 RESID 96 (P): HA 4.390 4.390 4.559 -0.169 RESID 96 (P): C 176.840 176.840 176.298 0.542 RESID 96 (P): CA 63.040 63.040 62.635 0.405 RESID 96 (P): CB 32.080 32.080 32.466 -0.386 RESID 97 (R): N 122.000 122.000 121.646 0.354 RESID 97 (R): HA 4.300 4.300 4.329 -0.029 RESID 97 (R): C 176.970 176.970 177.640 -0.670 RESID 97 (R): CA 56.300 56.300 56.212 0.089 RESID 97 (R): CB 30.810 30.810 30.241 0.569 RESID 97 (R): H 8.490 8.490 8.463 0.027 RESID 98 (G): N 110.160 110.160 113.114 -2.954 RESID 98 (G): C 173.990 173.990 173.725 0.265 RESID 98 (G): CA 45.140 45.140 44.781 0.360 RESID 98 (G): H 8.460 8.460 8.634 -0.174 RESID 99 (S): N 115.360 115.360 116.234 -0.874 RESID 99 (S): HA 4.420 4.420 4.675 -0.255 RESID 99 (S): C 174.380 174.380 173.407 0.973 RESID 99 (S): CA 58.240 58.240 57.830 0.410 RESID 99 (S): CB 63.840 63.840 64.837 -0.997 RESID 99 (S): H 8.220 8.220 7.777 0.443 RESID 100 (H): N 120.670 120.670 124.613 -3.943 RESID 100 (H): HA 4.700 4.700 4.748 -0.048 RESID 100 (H): C 174.540 174.540 173.690 0.850 RESID 100 (H): CA 55.590 55.590 56.041 -0.451 RESID 100 (H): CB 29.370 29.370 30.854 -1.484 RESID 100 (H): H 8.580 8.580 8.601 -0.021 RESID 101 (M): N 121.760 121.760 124.215 -2.455 RESID 101 (M): HA 4.480 4.480 4.464 0.016 RESID 101 (M): C 175.990 175.990 175.137 0.853 RESID 101 (M): CA 55.430 55.430 54.612 0.818 RESID 101 (M): CB 32.880 32.880 34.418 -1.538 RESID 101 (M): H 8.360 8.360 8.238 0.122 RESID 102 (S): N 117.190 117.190 119.230 -2.040 RESID 102 (S): HA 4.470 4.470 4.537 -0.067 RESID 102 (S): C 174.070 174.070 173.471 0.599 RESID 102 (S): CA 58.140 58.140 58.335 -0.195 RESID 102 (S): CB 63.790 63.790 63.420 0.370 RESID 102 (S): H 8.400 8.400 8.327 0.073 RESID 103 (N): N 121.100 121.100 122.847 -1.747 RESID 103 (N): HA 4.710 4.710 4.767 -0.057 RESID 103 (N): C 174.720 174.720 173.360 1.360 RESID 103 (N): CA 53.020 53.020 53.388 -0.368 RESID 103 (N): CB 38.900 38.900 39.999 -1.099 RESID 103 (N): H 8.460 8.460 8.588 -0.128 RESID 104 (K): N 122.740 122.740 123.375 -0.635 RESID 104 (K): HA 4.590 4.590 4.785 -0.195 RESID 104 (K): CA 54.190 54.190 54.862 -0.672 RESID 104 (K): CB 32.540 32.540 32.873 -0.333 RESID 104 (K): H 8.270 8.270 8.291 -0.021 RESID 105 (P): HA 4.450 4.450 4.398 0.052 RESID 105 (P): C 176.860 176.860 176.818 0.042 RESID 105 (P): CA 63.010 63.010 63.967 -0.957 RESID 105 (P): CB 32.130 32.130 31.996 0.134 RESID 106 (S): N 116.950 116.950 110.654 6.296 RESID 106 (S): HA 4.440 4.440 4.546 -0.106 RESID 106 (S): C 174.080 174.080 171.999 2.081 RESID 106 (S): CA 58.060 58.060 57.882 0.178 RESID 106 (S): CB 63.990 63.990 64.774 -0.784 RESID 106 (S): H 8.460 8.460 7.590 0.870 RESID 107 (K): N 124.140 124.140 123.161 0.979 RESID 107 (K): HA 4.610 4.610 4.713 -0.103 RESID 107 (K): CA 54.190 54.190 53.897 0.293 RESID 107 (K): CB 32.590 32.590 32.615 -0.025 RESID 107 (K): H 8.350 8.350 8.235 0.115 RESID 108 (P): HA 4.410 4.410 4.483 -0.073 RESID 108 (P): C 176.770 176.770 176.134 0.636 RESID 108 (P): CA 62.960 62.960 63.079 -0.119 RESID 108 (P): CB 32.180 32.180 31.725 0.455 RESID 109 (K): N 121.980 121.980 124.682 -2.702 RESID 109 (K): HA 4.330 4.330 4.590 -0.260 RESID 109 (K): C 176.780 176.780 175.841 0.939 RESID 109 (K): CA 56.350 56.350 55.002 1.348 RESID 109 (K): CB 32.940 32.940 33.879 -0.939 RESID 109 (K): H 8.520 8.520 8.212 0.308 RESID 110 (T): N 115.200 115.200 114.962 0.238 RESID 110 (T): HA 4.330 4.330 4.469 -0.139 RESID 110 (T): C 173.910 173.910 174.923 -1.013 RESID 110 (T): CA 61.620 61.620 61.631 -0.011 RESID 110 (T): CB 69.940 69.940 69.386 0.554 RESID 110 (T): H 8.140 8.140 8.187 -0.047 RESID 111 (N): N 121.260 121.260 124.008 -2.748 RESID 111 (N): HA 4.710 4.710 4.627 0.083 RESID 111 (N): C 174.990 174.990 175.784 -0.794 RESID 111 (N): CA 53.050 53.050 54.349 -1.299 RESID 111 (N): CB 38.680 38.680 39.212 -0.531 RESID 111 (N): H 8.550 8.550 8.688 -0.138 RESID 112 (M): N 121.220 121.220 119.062 2.158 RESID 112 (M): HA 4.430 4.430 4.582 -0.152 RESID 112 (M): C 175.960 175.960 175.278 0.682 RESID 112 (M): CA 55.430 55.430 55.155 0.275 RESID 112 (M): CB 32.810 32.810 35.193 -2.383 RESID 112 (M): H 8.340 8.340 7.913 0.427 RESID 113 (K): N 122.300 122.300 124.462 -2.162 RESID 113 (K): HA 4.240 4.240 4.267 -0.027 RESID 113 (K): C 176.120 176.120 176.122 -0.002 RESID 113 (K): CA 56.350 56.350 56.034 0.316 RESID 113 (K): CB 33.020 33.020 31.745 1.275 RESID 113 (K): H 8.310 8.310 8.697 -0.387 RESID 114 (H): N 120.480 120.480 124.649 -4.169 RESID 114 (H): HA 4.680 4.680 4.453 0.227 RESID 114 (H): C 174.320 174.320 174.496 -0.176 RESID 114 (H): CA 55.400 55.400 56.663 -1.263 RESID 114 (H): CB 29.420 29.420 29.011 0.409 RESID 114 (H): H 8.500 8.500 8.325 0.175 RESID 115 (V): N 122.560 122.560 125.166 -2.606 RESID 115 (V): HA 4.090 4.090 4.346 -0.256 RESID 115 (V): C 175.460 175.460 174.157 1.303 RESID 115 (V): CA 61.980 61.980 61.797 0.183 RESID 115 (V): CB 32.860 32.860 33.987 -1.127 RESID 115 (V): H 8.160 8.160 7.911 0.249 RESID 116 (A): N 128.130 128.130 128.419 -0.289 RESID 116 (A): HA 4.290 4.290 4.711 -0.421 RESID 116 (A): C 178.010 178.010 176.108 1.902 RESID 116 (A): CA 52.590 52.590 51.616 0.974 RESID 116 (A): CB 19.220 19.220 20.159 -0.939 RESID 116 (A): H 8.460 8.460 8.287 0.173 RESID 117 (G): N 108.640 108.640 106.500 2.140 RESID 117 (G): C 173.850 173.850 173.761 0.089 RESID 117 (G): CA 45.120 45.120 45.526 -0.407 RESID 117 (G): H 8.380 8.380 10.301 -1.921 RESID 118 (A): N 123.750 123.750 121.917 1.833 RESID 118 (A): HA 4.280 4.280 5.409 -1.129 RESID 118 (A): C 177.620 177.620 177.215 0.405 RESID 118 (A): CA 52.460 52.460 52.492 -0.032 RESID 118 (A): CB 19.280 19.280 20.359 -1.079 RESID 118 (A): H 8.140 8.140 10.458 -2.318 RESID 119 (A): N 123.160 123.160 122.656 0.504 RESID 119 (A): HA 4.280 4.280 5.348 -1.068 RESID 119 (A): C 177.550 177.550 177.319 0.231 RESID 119 (A): CA 52.430 52.430 51.881 0.549 RESID 119 (A): CB 19.050 19.050 20.769 -1.719 RESID 119 (A): H 8.290 8.290 10.373 -2.083 RESID 120 (A): N 123.190 123.190 121.736 1.454 RESID 120 (A): HA 4.270 4.270 5.299 -1.029 RESID 120 (A): C 177.490 177.490 176.880 0.610 RESID 120 (A): CA 52.340 52.340 52.005 0.335 RESID 120 (A): CB 19.140 19.140 20.780 -1.640 RESID 120 (A): H 8.190 8.190 10.294 -2.104 RESID 121 (A): N 123.140 123.140 121.759 1.381 RESID 121 (A): HA 4.270 4.270 5.285 -1.015 RESID 121 (A): C 178.170 178.170 177.051 1.119 RESID 121 (A): CA 52.630 52.630 51.678 0.952 RESID 121 (A): CB 19.050 19.050 20.744 -1.694 RESID 121 (A): H 8.220 8.220 10.594 -2.374 RESID 122 (G): N 107.870 107.870 107.728 0.142 RESID 122 (G): C 173.660 173.660 173.116 0.544 RESID 122 (G): CA 45.130 45.130 44.985 0.145 RESID 122 (G): H 8.290 8.290 8.244 0.046 RESID 123 (A): N 123.440 123.440 128.983 -5.543 RESID 123 (A): HA 4.340 4.340 4.803 -0.463 RESID 123 (A): C 177.530 177.530 176.370 1.160 RESID 123 (A): CA 52.300 52.300 52.387 -0.087 RESID 123 (A): CB 19.440 19.440 20.994 -1.554 RESID 123 (A): H 8.050 8.050 8.065 -0.015 RESID 124 (V): N 119.580 119.580 122.211 -2.631 RESID 124 (V): HA 4.110 4.110 4.313 -0.203 RESID 124 (V): C 176.310 176.310 175.542 0.768 RESID 124 (V): CA 62.180 62.180 60.843 1.337 RESID 124 (V): CB 32.740 32.740 34.200 -1.460 RESID 124 (V): H 8.120 8.120 8.346 -0.226 RESID 125 (V): N 124.550 124.550 128.093 -3.543 RESID 125 (V): HA 4.090 4.090 4.056 0.034 RESID 125 (V): C 176.620 176.620 176.036 0.584 RESID 125 (V): CA 62.410 62.410 63.509 -1.099 RESID 125 (V): CB 32.650 32.650 32.302 0.348 RESID 125 (V): H 8.260 8.260 8.491 -0.231 RESID 126 (G): N 113.040 113.040 116.499 -3.459 RESID 126 (G): C 174.620 174.620 173.683 0.937 RESID 126 (G): CA 45.260 45.260 44.839 0.421 RESID 126 (G): H 8.550 8.550 8.383 0.167 RESID 127 (G): N 108.320 108.320 110.396 -2.076 RESID 127 (G): C 174.310 174.310 174.656 -0.346 RESID 127 (G): CA 45.290 45.290 45.356 -0.066 RESID 127 (G): H 8.240 8.240 8.182 0.058 RESID 128 (L): N 121.600 121.600 123.186 -1.586 RESID 128 (L): HA 4.330 4.330 4.315 0.015 RESID 128 (L): C 177.960 177.960 178.634 -0.674 RESID 128 (L): CA 55.000 55.000 54.602 0.398 RESID 128 (L): CB 42.370 42.370 41.740 0.630 RESID 128 (L): H 8.220 8.220 8.080 0.140 RESID 129 (G): N 109.570 109.570 106.824 2.746 RESID 129 (G): C 174.680 174.680 175.066 -0.386 RESID 129 (G): CA 46.070 46.070 45.673 0.397 RESID 129 (G): H 8.490 8.490 8.316 0.174 RESID 130 (G): N 108.930 108.930 106.687 2.243 RESID 130 (G): C 173.790 173.790 173.870 -0.080 RESID 130 (G): CA 45.090 45.090 45.064 0.026 RESID 130 (G): H 8.310 8.310 8.129 0.181 RESID 131 (Y): N 117.690 117.690 118.900 -1.210 RESID 131 (Y): HA 4.460 4.460 4.594 -0.134 RESID 131 (Y): C 175.500 175.500 175.319 0.181 RESID 131 (Y): CA 57.990 57.990 57.013 0.977 RESID 131 (Y): CB 39.980 39.980 40.404 -0.424 RESID 131 (Y): H 7.770 7.770 7.862 -0.092 RESID 132 (M): N 120.920 120.920 122.323 -1.403 RESID 132 (M): HA 4.520 4.520 4.567 -0.047 RESID 132 (M): C 172.910 172.910 174.697 -1.787 RESID 132 (M): CA 53.730 53.730 54.837 -1.107 RESID 132 (M): CB 34.590 34.590 32.950 1.640 RESID 132 (M): H 9.060 9.060 8.261 0.799 RESID 133 (L): N 121.230 121.230 129.246 -8.016 RESID 133 (L): HA 4.490 4.490 4.678 -0.188 RESID 133 (L): C 178.220 178.220 176.667 1.553 RESID 133 (L): CA 53.370 53.370 53.969 -0.599 RESID 133 (L): CB 43.570 43.570 41.897 1.673 RESID 133 (L): H 8.070 8.070 8.338 -0.268 RESID 134 (G): N 114.740 114.740 114.880 -0.140 RESID 134 (G): C 172.560 172.560 173.993 -1.433 RESID 134 (G): CA 44.970 44.970 45.118 -0.148 RESID 134 (G): H 9.330 9.330 8.812 0.518 RESID 135 (S): N 112.910 112.910 114.771 -1.861 RESID 135 (S): HA 4.470 4.470 4.517 -0.047 RESID 135 (S): C 175.420 175.420 173.224 2.196 RESID 135 (S): CA 58.410 58.410 57.545 0.865 RESID 135 (S): CB 63.990 63.990 65.859 -1.869 RESID 135 (S): H 8.320 8.320 8.028 0.292 RESID 136 (V): N 121.940 121.940 121.426 0.514 RESID 136 (V): HA 4.060 4.060 3.934 0.126 RESID 136 (V): C 175.950 175.950 175.738 0.212 RESID 136 (V): CA 63.900 63.900 63.230 0.670 RESID 136 (V): CB 32.160 32.160 31.711 0.449 RESID 136 (V): H 8.490 8.490 8.351 0.139 RESID 137 (M): N 125.490 125.490 125.748 -0.258 RESID 137 (M): HA 4.800 4.800 4.800 0.000 RESID 137 (M): C 175.290 175.290 175.620 -0.330 RESID 137 (M): CA 53.640 53.640 53.266 0.374 RESID 137 (M): CB 36.990 36.990 35.138 1.852 RESID 137 (M): H 8.840 8.840 8.338 0.502 RESID 138 (S): N 116.140 116.140 116.491 -0.351 RESID 138 (S): HA 4.330 4.330 4.440 -0.110 RESID 138 (S): C 174.340 174.340 173.729 0.611 RESID 138 (S): CA 58.700 58.700 58.629 0.071 RESID 138 (S): CB 63.090 63.090 63.865 -0.775 RESID 138 (S): H 8.410 8.410 8.426 -0.016 RESID 139 (R): N 125.960 125.960 123.906 2.054 RESID 139 (R): HA 4.420 4.420 4.817 -0.397 RESID 139 (R): CA 54.950 54.950 53.649 1.301 RESID 139 (R): H 8.630 8.630 8.588 0.042 RESID 140 (P): HA 4.370 4.370 4.425 -0.055 RESID 140 (P): C 176.060 176.060 176.469 -0.409 RESID 140 (P): CA 62.450 62.450 62.314 0.136 RESID 140 (P): CB 32.250 32.250 32.441 -0.192 RESID 141 (L): N 125.110 125.110 120.879 4.231 RESID 141 (L): HA 4.570 4.570 4.404 0.166 RESID 141 (L): C 175.950 175.950 177.232 -1.282 RESID 141 (L): CA 54.370 54.370 55.209 -0.839 RESID 141 (L): CB 40.290 40.290 41.909 -1.619 RESID 141 (L): H 8.660 8.660 8.217 0.443 RESID 142 (I): N 122.550 122.550 120.375 2.175 RESID 142 (I): HA 3.960 3.960 4.088 -0.128 RESID 142 (I): C 173.690 173.690 174.307 -0.617 RESID 142 (I): CA 59.170 59.170 59.889 -0.719 RESID 142 (I): CB 39.730 39.730 39.639 0.091 RESID 142 (I): H 7.080 7.080 8.206 -1.126 RESID 143 (H): N 122.200 122.200 124.033 -1.833 RESID 143 (H): HA 4.900 4.900 4.439 0.461 RESID 143 (H): C 174.570 174.570 174.137 0.433 RESID 143 (H): CA 54.120 54.120 56.364 -2.244 RESID 143 (H): CB 29.190 29.190 29.304 -0.114 RESID 143 (H): H 8.320 8.320 8.267 0.053 RESID 144 (F): N 125.520 125.520 125.064 0.456 RESID 144 (F): HA 4.190 4.190 4.617 -0.427 RESID 144 (F): C 176.970 176.970 175.999 0.971 RESID 144 (F): CA 59.940 59.940 57.071 2.869 RESID 144 (F): CB 40.040 40.040 40.011 0.029 RESID 144 (F): H 10.200 10.200 8.139 2.061 RESID 145 (G): N 108.640 108.640 105.463 3.177 RESID 145 (G): C 173.200 173.200 173.764 -0.564 RESID 145 (G): CA 45.660 45.660 44.867 0.793 RESID 145 (G): H 9.010 9.010 8.515 0.495 RESID 146 (N): N 114.690 114.690 118.156 -3.466 RESID 146 (N): HA 4.860 4.860 4.945 -0.085 RESID 146 (N): C 174.220 174.220 174.383 -0.163 RESID 146 (N): CA 52.540 52.540 51.827 0.713 RESID 146 (N): CB 41.480 41.480 40.919 0.561 RESID 146 (N): H 7.290 7.290 7.776 -0.486 RESID 147 (D): N 123.680 123.680 121.186 2.494 RESID 147 (D): HA 4.420 4.420 4.542 -0.122 RESID 147 (D): C 177.620 177.620 178.218 -0.598 RESID 147 (D): CA 57.750 57.750 55.743 2.007 RESID 147 (D): CB 41.050 41.050 41.118 -0.068 RESID 147 (D): H 8.970 8.970 8.774 0.196 RESID 148 (Y): N 119.920 119.920 120.790 -0.870 RESID 148 (Y): HA 4.210 4.210 4.314 -0.104 RESID 148 (Y): C 177.990 177.990 177.597 0.393 RESID 148 (Y): CA 61.630 61.630 61.553 0.077 RESID 148 (Y): CB 37.570 37.570 38.537 -0.967 RESID 148 (Y): H 8.350 8.350 8.195 0.155 RESID 149 (E): N 119.510 119.510 117.716 1.794 RESID 149 (E): HA 3.520 3.520 3.808 -0.288 RESID 149 (E): C 177.750 177.750 178.762 -1.012 RESID 149 (E): CA 59.780 59.780 59.754 0.026 RESID 149 (E): CB 29.370 29.370 28.825 0.545 RESID 149 (E): H 8.240 8.240 8.861 -0.621 RESID 150 (D): N 117.840 117.840 120.472 -2.632 RESID 150 (D): HA 4.650 4.650 4.844 -0.194 RESID 150 (D): C 178.970 178.970 178.730 0.240 RESID 150 (D): CA 58.630 58.630 57.731 0.899 RESID 150 (D): CB 41.040 41.040 41.096 -0.056 RESID 150 (D): H 7.980 7.980 7.706 0.274 RESID 151 (R): N 119.690 119.690 119.291 0.399 RESID 151 (R): HA 3.980 3.980 4.135 -0.155 RESID 151 (R): C 177.590 177.590 178.588 -0.998 RESID 151 (R): CA 59.510 59.510 58.908 0.602 RESID 151 (R): CB 29.870 29.870 30.388 -0.518 RESID 151 (R): H 8.110 8.110 7.682 0.428 RESID 152 (Y): N 121.040 121.040 122.797 -1.757 RESID 152 (Y): HA 3.850 3.850 3.996 -0.146 RESID 152 (Y): C 179.570 179.570 177.722 1.848 RESID 152 (Y): CA 61.980 61.980 61.630 0.350 RESID 152 (Y): CB 38.480 38.480 38.051 0.429 RESID 152 (Y): H 8.420 8.420 8.296 0.124 RESID 153 (Y): N 119.300 119.300 118.955 0.345 RESID 153 (Y): HA 4.260 4.260 4.105 0.155 RESID 153 (Y): C 176.530 176.530 178.194 -1.664 RESID 153 (Y): CA 61.260 61.260 61.291 -0.031 RESID 153 (Y): CB 38.490 38.490 38.610 -0.120 RESID 153 (Y): H 8.820 8.820 8.025 0.795 RESID 154 (R): N 116.710 116.710 118.728 -2.018 RESID 154 (R): HA 3.710 3.710 3.736 -0.026 RESID 154 (R): C 179.210 179.210 178.043 1.167 RESID 154 (R): CA 59.760 59.760 58.924 0.836 RESID 154 (R): CB 29.640 29.640 30.061 -0.421 RESID 154 (R): H 7.700 7.700 7.664 0.036 RESID 155 (E): N 115.840 115.840 116.087 -0.247 RESID 155 (E): HA 4.080 4.080 4.319 -0.239 RESID 155 (E): C 177.470 177.470 177.275 0.195 RESID 155 (E): CA 57.960 57.960 57.943 0.017 RESID 155 (E): CB 29.970 29.970 30.142 -0.172 RESID 155 (E): H 8.050 8.050 7.794 0.256 RESID 156 (N): N 115.060 115.060 117.234 -2.174 RESID 156 (N): HA 4.610 4.610 4.677 -0.067 RESID 156 (N): C 174.980 174.980 176.006 -1.026 RESID 156 (N): CA 54.290 54.290 53.462 0.828 RESID 156 (N): CB 40.820 40.820 38.539 2.281 RESID 156 (N): H 7.540 7.540 7.856 -0.316 RESID 157 (M): N 119.300 119.300 117.586 1.714 RESID 157 (M): HA 3.600 3.600 4.378 -0.778 RESID 157 (M): C 176.300 176.300 177.097 -0.797 RESID 157 (M): CA 59.740 59.740 57.763 1.977 RESID 157 (M): CB 32.290 32.290 32.056 0.234 RESID 157 (M): H 7.550 7.550 7.435 0.115 RESID 158 (Y): N 114.090 114.090 117.369 -3.279 RESID 158 (Y): HA 4.210 4.210 4.273 -0.063 RESID 158 (Y): C 175.940 175.940 175.975 -0.035 RESID 158 (Y): CA 59.100 59.100 59.000 0.100 RESID 158 (Y): CB 36.470 36.470 37.748 -1.278 RESID 158 (Y): H 7.620 7.620 8.104 -0.484 RESID 159 (R): N 118.560 118.560 117.931 0.629 RESID 159 (R): HA 4.050 4.050 3.870 0.180 RESID 159 (R): C 176.560 176.560 175.236 1.324 RESID 159 (R): CA 56.220 56.220 55.280 0.940 RESID 159 (R): CB 30.520 30.520 28.862 1.658 RESID 159 (R): H 7.480 7.480 6.551 0.929 RESID 160 (Y): N 120.140 120.140 119.292 0.848 RESID 160 (Y): HA 5.060 5.060 4.714 0.346 RESID 160 (Y): CA 54.140 54.140 54.620 -0.480 RESID 160 (Y): CB 35.900 35.900 39.740 -3.840 RESID 160 (Y): H 7.400 7.400 7.112 0.288 RESID 161 (P): HA 4.650 4.650 4.624 0.026 RESID 161 (P): C 175.530 175.530 175.618 -0.088 RESID 161 (P): CA 63.670 63.670 62.587 1.083 RESID 161 (P): CB 32.920 32.920 33.526 -0.606 RESID 162 (N): N 115.570 115.570 114.903 0.667 RESID 162 (N): HA 4.740 4.740 4.731 0.009 RESID 162 (N): C 172.810 172.810 175.216 -2.406 RESID 162 (N): CA 51.610 51.610 53.750 -2.140 RESID 162 (N): CB 37.810 37.810 39.475 -1.665 RESID 162 (N): H 8.480 8.480 8.517 -0.037 RESID 163 (Q): N 113.330 113.330 119.559 -6.229 RESID 163 (Q): HA 4.500 4.500 4.427 0.073 RESID 163 (Q): C 174.750 174.750 174.849 -0.099 RESID 163 (Q): CA 54.150 54.150 55.168 -1.018 RESID 163 (Q): CB 33.940 33.940 30.586 3.354 RESID 163 (Q): H 7.310 7.310 7.830 -0.520 RESID 164 (V): N 112.180 112.180 114.373 -2.193 RESID 164 (V): HA 4.870 4.870 4.394 0.476 RESID 164 (V): C 173.940 173.940 174.070 -0.130 RESID 164 (V): CA 58.590 58.590 60.611 -2.021 RESID 164 (V): CB 33.750 33.750 34.809 -1.059 RESID 164 (V): H 8.550 8.550 7.964 0.586 RESID 165 (Y): N 120.850 120.850 123.130 -2.280 RESID 165 (Y): HA 5.570 5.570 4.925 0.645 RESID 165 (Y): C 174.570 174.570 175.073 -0.503 RESID 165 (Y): CA 57.020 57.020 57.231 -0.211 RESID 165 (Y): CB 41.700 41.700 39.420 2.280 RESID 165 (Y): H 8.240 8.240 8.076 0.164 RESID 166 (Y): N 111.060 111.060 118.831 -7.771 RESID 166 (Y): HA 4.780 4.780 5.150 -0.370 RESID 166 (Y): CA 55.860 55.860 55.486 0.374 RESID 166 (Y): CB 40.310 40.310 40.733 -0.423 RESID 166 (Y): H 8.570 8.570 8.233 0.337 RESID 167 (R): HA 4.610 4.610 4.590 0.020 RESID 167 (R): CA 53.390 53.390 53.060 0.330 RESID 167 (R): CB 29.880 29.880 31.452 -1.572 RESID 168 (P): HA 4.590 4.590 4.291 0.299 RESID 168 (P): C 178.080 178.080 176.044 2.036 RESID 168 (P): CA 63.450 63.450 62.560 0.890 RESID 168 (P): CB 32.590 32.590 32.103 0.487 RESID 169 (V): N 119.390 119.390 120.942 -1.552 RESID 169 (V): HA 4.260 4.260 3.582 0.678 RESID 169 (V): CA 64.950 64.950 62.896 2.054 RESID 169 (V): CB 32.420 32.420 31.443 0.977 RESID 169 (V): H 8.620 8.620 8.181 0.438 RESID 170 (D): C 173.380 173.380 175.110 -1.730 RESID 170 (D): CA 53.170 53.170 53.206 -0.036 RESID 170 (D): CB 38.660 38.660 38.724 -0.064 RESID 171 (Q): N 120.230 120.230 118.947 1.283 RESID 171 (Q): HA 4.440 4.440 4.373 0.067 RESID 171 (Q): CA 53.480 53.480 54.867 -1.387 RESID 171 (Q): H 7.940 7.940 7.341 0.599 RESID 173 (S): HA 4.580 4.580 4.287 0.293 RESID 173 (S): CA 59.150 59.150 57.460 1.690 RESID 173 (S): CB 64.020 64.020 65.537 -1.517 RESID 174 (N): HA 4.720 4.720 4.571 0.149 RESID 174 (N): C 173.900 173.900 176.899 -2.999 RESID 174 (N): CA 52.270 52.270 53.280 -1.010 RESID 174 (N): CB 40.220 40.220 39.066 1.154 RESID 175 (Q): N 119.830 119.830 119.947 -0.117 RESID 175 (Q): C 176.830 176.830 177.558 -0.728 RESID 175 (Q): CA 59.030 59.030 59.289 -0.259 RESID 175 (Q): H 8.620 8.620 8.727 -0.107 RESID 176 (N): N 117.150 117.150 117.250 -0.100 RESID 176 (N): HA 4.210 4.210 4.295 -0.085 RESID 176 (N): C 177.870 177.870 177.199 0.671 RESID 176 (N): CA 56.490 56.490 56.015 0.475 RESID 176 (N): CB 37.680 37.680 37.789 -0.109 RESID 176 (N): H 8.400 8.400 8.597 -0.197 RESID 177 (N): N 118.450 118.450 118.337 0.113 RESID 177 (N): HA 4.550 4.550 4.460 0.090 RESID 177 (N): CA 56.000 56.000 56.506 -0.506 RESID 177 (N): CB 38.030 38.030 38.736 -0.706 RESID 177 (N): H 8.590 8.590 7.840 0.750 RESID 178 (F): C 177.640 177.640 177.321 0.319 RESID 178 (F): CA 60.890 60.890 60.339 0.551 RESID 179 (V): N 120.360 120.360 121.740 -1.380 RESID 179 (V): HA 3.440 3.440 3.269 0.171 RESID 179 (V): C 176.790 176.790 177.883 -1.093 RESID 179 (V): CA 67.570 67.570 66.411 1.159 RESID 179 (V): CB 31.950 31.950 30.825 1.125 RESID 179 (V): H 8.900 8.900 7.917 0.983 RESID 180 (H): N 116.660 116.660 117.851 -1.191 RESID 180 (H): HA 4.300 4.300 4.245 0.055 RESID 180 (H): C 176.980 176.980 176.977 0.003 RESID 180 (H): CA 59.300 59.300 59.382 -0.082 RESID 180 (H): CB 28.350 28.350 30.419 -2.068 RESID 180 (H): H 8.370 8.370 8.016 0.354 RESID 181 (D): N 118.500 118.500 120.214 -1.714 RESID 181 (D): HA 4.540 4.540 4.592 -0.052 RESID 181 (D): C 176.030 176.030 178.251 -2.221 RESID 181 (D): CA 57.230 57.230 57.203 0.028 RESID 181 (D): CB 40.980 40.980 40.918 0.062 RESID 181 (D): H 7.530 7.530 7.916 -0.386 RESID 182 (C): N 119.410 119.410 118.067 1.343 RESID 182 (C): HA 4.670 4.670 4.507 0.163 RESID 182 (C): C 177.170 177.170 176.981 0.189 RESID 182 (C): CA 58.660 58.660 61.208 -2.548 RESID 182 (C): CB 40.730 40.730 26.255 14.475 RESID 182 (C): H 8.030 8.030 8.395 -0.365 RESID 183 (V): N 124.440 124.440 121.838 2.602 RESID 183 (V): HA 3.610 3.610 3.698 -0.088 RESID 183 (V): C 176.980 176.980 177.443 -0.463 RESID 183 (V): CA 66.470 66.470 66.635 -0.164 RESID 183 (V): CB 31.920 31.920 31.872 0.049 RESID 183 (V): H 9.150 9.150 7.651 1.499 RESID 184 (N): N 115.940 115.940 116.683 -0.743 RESID 184 (N): HA 4.280 4.280 4.513 -0.233 RESID 184 (N): C 177.630 177.630 177.145 0.485 RESID 184 (N): CA 56.550 56.550 56.127 0.423 RESID 184 (N): CB 38.820 38.820 38.363 0.457 RESID 184 (N): H 7.640 7.640 7.493 0.147 RESID 185 (I): N 116.240 116.240 120.697 -4.457 RESID 185 (I): HA 3.790 3.790 3.831 -0.041 RESID 185 (I): C 177.450 177.450 177.750 -0.300 RESID 185 (I): CA 61.530 61.530 63.348 -1.818 RESID 185 (I): CB 37.060 37.060 36.571 0.489 RESID 185 (I): H 8.310 8.310 7.471 0.839 RESID 186 (T): N 117.950 117.950 116.147 1.803 RESID 186 (T): HA 4.010 4.010 4.165 -0.155 RESID 186 (T): C 177.170 177.170 177.355 -0.185 RESID 186 (T): CA 68.360 68.360 66.924 1.436 RESID 186 (T): CB 68.220 68.220 68.644 -0.423 RESID 186 (T): H 7.980 7.980 7.842 0.138 RESID 187 (V): N 118.820 118.820 119.264 -0.444 RESID 187 (V): HA 3.770 3.770 3.882 -0.112 RESID 187 (V): C 177.150 177.150 177.355 -0.205 RESID 187 (V): CA 66.040 66.040 65.270 0.770 RESID 187 (V): CB 31.310 31.310 31.549 -0.239 RESID 187 (V): H 8.510 8.510 7.543 0.967 RESID 188 (K): N 120.040 120.040 118.993 1.047 RESID 188 (K): HA 4.240 4.240 4.081 0.159 RESID 188 (K): C 176.870 176.870 177.020 -0.150 RESID 188 (K): CA 57.250 57.250 57.279 -0.029 RESID 188 (K): CB 32.550 32.550 32.342 0.208 RESID 188 (K): H 7.400 7.400 7.340 0.060 RESID 199 (E): N 120.200 120.200 122.071 -1.871 RESID 199 (E): HA 4.320 4.320 3.431 0.889 RESID 199 (E): C 175.350 175.350 174.824 0.526 RESID 199 (E): CA 56.160 56.160 55.368 0.792 RESID 199 (E): CB 30.890 30.890 30.511 0.379 RESID 199 (E): H 8.210 8.210 8.089 0.121 RESID 200 (N): N 116.110 116.110 116.047 0.063 RESID 200 (N): HA 4.490 4.490 4.299 0.191 RESID 200 (N): C 174.550 174.550 174.332 0.218 RESID 200 (N): CA 53.650 53.650 53.642 0.008 RESID 200 (N): CB 37.650 37.650 37.232 0.418 RESID 200 (N): H 8.550 8.550 8.196 0.354 RESID 201 (F): N 118.760 118.760 117.002 1.758 RESID 201 (F): HA 5.250 5.250 4.509 0.741 RESID 201 (F): C 176.890 176.890 176.568 0.322 RESID 201 (F): CA 56.260 56.260 56.918 -0.658 RESID 201 (F): CB 39.450 39.450 39.557 -0.107 RESID 201 (F): H 8.070 8.070 7.230 0.840 RESID 202 (T): N 114.850 114.850 116.638 -1.788 RESID 202 (T): HA 4.580 4.580 4.545 0.035 RESID 202 (T): C 175.130 175.130 175.611 -0.481 RESID 202 (T): CA 60.520 60.520 61.894 -1.374 RESID 202 (T): CB 71.820 71.820 70.395 1.425 RESID 202 (T): H 9.400 9.400 8.398 1.002 RESID 203 (E): N 119.840 119.840 121.090 -1.250 RESID 203 (E): HA 4.040 4.040 4.012 0.028 RESID 203 (E): C 178.710 178.710 178.010 0.700 RESID 203 (E): CA 59.770 59.770 59.617 0.153 RESID 203 (E): CB 29.200 29.200 29.429 -0.229 RESID 203 (E): H 9.020 9.020 8.862 0.158 RESID 204 (T): N 115.470 115.470 114.529 0.941 RESID 204 (T): HA 3.810 3.810 4.253 -0.443 RESID 204 (T): C 175.160 175.160 176.340 -1.180 RESID 204 (T): CA 66.190 66.190 65.483 0.707 RESID 204 (T): CB 68.840 68.840 68.552 0.288 RESID 204 (T): H 7.940 7.940 8.260 -0.320 RESID 205 (D): N 119.510 119.510 123.366 -3.856 RESID 205 (D): HA 4.480 4.480 4.520 -0.040 RESID 205 (D): C 177.520 177.520 178.261 -0.741 RESID 205 (D): CA 57.500 57.500 57.114 0.386 RESID 205 (D): CB 41.510 41.510 40.000 1.510 RESID 205 (D): H 7.560 7.560 8.437 -0.877 RESID 206 (I): N 119.500 119.500 119.189 0.311 RESID 206 (I): HA 3.460 3.460 3.822 -0.362 RESID 206 (I): C 177.090 177.090 178.036 -0.946 RESID 206 (I): CA 64.570 64.570 65.242 -0.672 RESID 206 (I): CB 37.290 37.290 37.844 -0.554 RESID 206 (I): H 8.160 8.160 7.895 0.265 RESID 207 (K): N 119.160 119.160 120.749 -1.589 RESID 207 (K): HA 4.050 4.050 4.066 -0.016 RESID 207 (K): C 179.780 179.780 178.758 1.022 RESID 207 (K): CA 59.090 59.090 59.425 -0.335 RESID 207 (K): CB 32.180 32.180 32.447 -0.267 RESID 207 (K): H 7.670 7.670 7.613 0.057 RESID 208 (I): N 119.070 119.070 120.091 -1.021 RESID 208 (I): HA 3.760 3.760 3.678 0.082 RESID 208 (I): C 177.870 177.870 177.924 -0.054 RESID 208 (I): CA 63.980 63.980 64.859 -0.879 RESID 208 (I): CB 37.780 37.780 37.890 -0.110 RESID 208 (I): H 7.690 7.690 7.379 0.311 RESID 209 (M): N 118.890 118.890 118.472 0.418 RESID 209 (M): HA 3.760 3.760 3.587 0.173 RESID 209 (M): C 177.920 177.920 177.725 0.195 RESID 209 (M): CA 59.020 59.020 58.381 0.639 RESID 209 (M): CB 32.990 32.990 31.982 1.008 RESID 209 (M): H 8.850 8.850 8.505 0.345 RESID 210 (E): N 117.940 117.940 118.484 -0.544 RESID 210 (E): HA 3.670 3.670 3.938 -0.268 RESID 210 (E): C 178.230 178.230 178.644 -0.414 RESID 210 (E): CA 60.740 60.740 59.693 1.047 RESID 210 (E): CB 28.930 28.930 29.281 -0.351 RESID 210 (E): H 8.540 8.540 7.682 0.858 RESID 211 (R): N 116.430 116.430 119.797 -3.367 RESID 211 (R): HA 4.200 4.200 4.085 0.115 RESID 211 (R): C 179.080 179.080 178.680 0.400 RESID 211 (R): CA 58.390 58.390 58.353 0.037 RESID 211 (R): CB 30.430 30.430 29.290 1.140 RESID 211 (R): H 7.240 7.240 7.243 -0.003 RESID 212 (V): N 120.190 120.190 120.052 0.138 RESID 212 (V): HA 3.470 3.470 3.604 -0.134 RESID 212 (V): C 177.760 177.760 177.650 0.110 RESID 212 (V): CA 66.300 66.300 65.156 1.144 RESID 212 (V): CB 32.790 32.790 31.186 1.604 RESID 212 (V): H 8.050 8.050 8.330 -0.280 RESID 213 (V): N 119.080 119.080 119.624 -0.544 RESID 213 (V): HA 3.680 3.680 3.594 0.086 RESID 213 (V): C 177.530 177.530 177.367 0.163 RESID 213 (V): CA 65.980 65.980 67.177 -1.197 RESID 213 (V): CB 31.040 31.040 31.536 -0.496 RESID 213 (V): H 9.200 9.200 7.420 1.780 RESID 214 (E): N 120.860 120.860 120.723 0.137 RESID 214 (E): HA 3.550 3.550 3.819 -0.269 RESID 214 (E): C 177.540 177.540 178.605 -1.065 RESID 214 (E): CA 60.980 60.980 59.925 1.055 RESID 214 (E): CB 29.190 29.190 29.585 -0.395 RESID 214 (E): H 7.880 7.880 8.168 -0.288 RESID 215 (Q): N 114.450 114.450 117.692 -3.242 RESID 215 (Q): HA 3.960 3.960 4.010 -0.050 RESID 215 (Q): C 178.900 178.900 178.664 0.236 RESID 215 (Q): CA 58.610 58.610 58.453 0.157 RESID 215 (Q): CB 27.690 27.690 27.824 -0.134 RESID 215 (Q): H 7.060 7.060 8.324 -1.264 RESID 216 (M): N 119.440 119.440 118.859 0.581 RESID 216 (M): HA 4.140 4.140 4.263 -0.123 RESID 216 (M): C 178.310 178.310 178.031 0.279 RESID 216 (M): CA 59.710 59.710 56.894 2.816 RESID 216 (M): CB 34.550 34.550 31.883 2.667 RESID 216 (M): H 7.920 7.920 7.261 0.659 RESID 217 (C): N 118.970 118.970 119.015 -0.045 RESID 217 (C): HA 4.380 4.380 4.013 0.367 RESID 217 (C): C 176.910 176.910 177.652 -0.742 RESID 217 (C): CA 59.860 59.860 63.806 -3.946 RESID 217 (C): CB 41.940 41.940 26.381 15.559 RESID 217 (C): H 9.240 9.240 8.260 0.980 RESID 218 (I): N 123.890 123.890 117.763 6.127 RESID 218 (I): HA 3.500 3.500 3.759 -0.259 RESID 218 (I): C 177.990 177.990 177.424 0.566 RESID 218 (I): CA 66.820 66.820 65.393 1.427 RESID 218 (I): CB 38.080 38.080 36.884 1.196 RESID 218 (I): H 8.310 8.310 8.012 0.298 RESID 219 (T): N 118.720 118.720 114.545 4.175 RESID 219 (T): HA 3.900 3.900 3.898 0.002 RESID 219 (T): C 176.710 176.710 176.676 0.034 RESID 219 (T): CA 67.190 67.190 67.026 0.164 RESID 219 (T): CB 68.130 68.130 68.567 -0.437 RESID 219 (T): H 8.080 8.080 7.740 0.340 RESID 220 (Q): N 122.330 122.330 120.031 2.299 RESID 220 (Q): HA 3.620 3.620 4.123 -0.503 RESID 220 (Q): C 177.170 177.170 177.919 -0.749 RESID 220 (Q): CA 58.660 58.660 58.957 -0.297 RESID 220 (Q): CB 28.140 28.140 28.434 -0.294 RESID 220 (Q): H 8.750 8.750 7.836 0.914 RESID 221 (Y): N 120.710 120.710 121.179 -0.469 RESID 221 (Y): HA 2.880 2.880 4.242 -1.362 RESID 221 (Y): C 178.180 178.180 177.681 0.499 RESID 221 (Y): CA 62.050 62.050 60.853 1.196 RESID 221 (Y): CB 36.970 36.970 38.128 -1.158 RESID 221 (Y): H 8.610 8.610 7.591 1.019 RESID 222 (Q): N 120.070 120.070 117.276 2.794 RESID 222 (Q): HA 3.710 3.710 3.822 -0.112 RESID 222 (Q): C 178.660 178.660 178.836 -0.176 RESID 222 (Q): CA 59.080 59.080 57.578 1.502 RESID 222 (Q): CB 27.470 27.470 27.663 -0.193 RESID 222 (Q): H 8.210 8.210 8.701 -0.491 RESID 223 (R): N 118.900 118.900 120.105 -1.205 RESID 223 (R): HA 3.950 3.950 4.103 -0.153 RESID 223 (R): C 179.570 179.570 178.370 1.200 RESID 223 (R): CA 59.190 59.190 58.992 0.198 RESID 223 (R): CB 30.440 30.440 30.342 0.098 RESID 223 (R): H 8.030 8.030 7.469 0.561 RESID 224 (E): N 117.480 117.480 119.462 -1.982 RESID 224 (E): HA 4.010 4.010 4.107 -0.097 RESID 224 (E): C 178.890 178.890 178.858 0.032 RESID 224 (E): CA 57.740 57.740 59.291 -1.551 RESID 224 (E): CB 29.890 29.890 28.841 1.048 RESID 224 (E): H 8.260 8.260 8.311 -0.051 RESID 225 (S): N 114.930 114.930 116.028 -1.098 RESID 225 (S): HA 3.950 3.950 4.168 -0.218 RESID 225 (S): C 175.620 175.620 177.038 -1.418 RESID 225 (S): CA 61.020 61.020 61.514 -0.493 RESID 225 (S): CB 62.680 62.680 62.570 0.110 RESID 225 (S): H 8.310 8.310 8.576 -0.266 RESID 226 (Q): N 120.300 120.300 121.019 -0.719 RESID 226 (Q): HA 4.120 4.120 4.013 0.107 RESID 226 (Q): C 177.260 177.260 178.264 -1.004 RESID 226 (Q): CA 57.910 57.910 58.880 -0.970 RESID 226 (Q): CB 28.280 28.280 28.374 -0.094 RESID 226 (Q): H 7.620 7.620 7.766 -0.146 RESID 227 (A): N 120.920 120.920 122.282 -1.362 RESID 227 (A): HA 4.150 4.150 4.193 -0.043 RESID 227 (A): C 178.710 178.710 179.674 -0.964 RESID 227 (A): CA 53.900 53.900 54.717 -0.817 RESID 227 (A): CB 18.480 18.480 18.089 0.391 RESID 227 (A): H 7.590 7.590 7.712 -0.122 RESID 228 (Y): N 118.610 118.610 120.199 -1.589 RESID 228 (Y): HA 4.210 4.210 4.317 -0.107 RESID 228 (Y): C 176.800 176.800 177.206 -0.406 RESID 228 (Y): CA 59.850 59.850 61.339 -1.489 RESID 228 (Y): CB 38.680 38.680 38.611 0.069 RESID 228 (Y): H 7.920 7.920 8.232 -0.312 RESID 229 (Y): N 118.570 118.570 118.379 0.191 RESID 229 (Y): HA 4.360 4.360 4.121 0.239 RESID 229 (Y): C 176.350 176.350 177.488 -1.138 RESID 229 (Y): CA 59.010 59.010 61.143 -2.133 RESID 229 (Y): CB 38.220 38.220 38.716 -0.496 RESID 229 (Y): H 7.860 7.860 8.037 -0.177 RESID 230 (Q): N 119.850 119.850 117.762 2.088 RESID 230 (Q): HA 4.210 4.210 4.190 0.020 RESID 230 (Q): C 176.050 176.050 176.614 -0.564 RESID 230 (Q): CA 56.250 56.250 57.742 -1.492 RESID 230 (Q): CB 28.860 28.860 29.989 -1.129 RESID 230 (Q): H 7.920 7.920 7.898 0.022 RESID 231 (R): N 120.850 120.850 117.438 3.412 RESID 231 (R): HA 4.240 4.240 4.647 -0.407 RESID 231 (R): C 176.890 176.890 175.310 1.580 RESID 231 (R): CA 56.640 56.640 54.599 2.041 RESID 231 (R): CB 30.690 30.690 33.092 -2.402 RESID 231 (R): H 7.980 7.980 8.196 -0.216 RESID 232 (G): N 109.450 109.450 107.653 1.797 RESID 232 (G): C 173.560 173.560 172.540 1.020 RESID 232 (G): CA 45.140 45.140 44.863 0.277 RESID 232 (G): H 8.250 8.250 8.160 0.090 RESID 233 (A): N 124.050 124.050 122.104 1.946 RESID 233 (A): HA 4.340 4.340 4.481 -0.141 RESID 233 (A): C 176.870 176.870 178.624 -1.754 RESID 233 (A): CA 52.390 52.390 52.528 -0.138 RESID 233 (A): CB 19.440 19.440 18.666 0.774 RESID 233 (A): H 8.080 8.080 8.365 -0.285 N HA C CA CB H RESID 94 (L): 1.327 0.030 0.762 -0.135 -0.406 0.193 RESID 95 (V): 1.808 -0.063 ----- 0.273 0.249 -0.001 RESID 96 (P): ----- -0.169 0.542 0.405 -0.386 ----- RESID 97 (R): 0.354 -0.029 -0.670 0.089 0.569 0.027 RESID 98 (G): -2.954 ----- 0.265 0.360 ----- -0.174 RESID 99 (S): -0.874 -0.255 0.973 0.410 -0.997 0.443 RESID 100 (H): -3.943 -0.048 0.850 -0.451 -1.484 -0.021 RESID 101 (M): -2.455 0.016 0.853 0.818 -1.538 0.122 RESID 102 (S): -2.040 -0.067 0.599 -0.195 0.370 0.073 RESID 103 (N): -1.747 -0.057 1.360 -0.368 -1.099 -0.128 RESID 104 (K): -0.635 -0.195 ----- -0.672 -0.333 -0.021 RESID 105 (P): ----- 0.052 0.042 -0.957 0.134 ----- RESID 106 (S): 6.296 -0.106 2.081 0.178 -0.784 0.870 RESID 107 (K): 0.979 -0.103 ----- 0.293 -0.025 0.115 RESID 108 (P): ----- -0.073 0.636 -0.119 0.455 ----- RESID 109 (K): -2.702 -0.260 0.939 1.348 -0.939 0.308 RESID 110 (T): 0.238 -0.139 -1.013 -0.011 0.554 -0.047 RESID 111 (N): -2.748 0.083 -0.794 -1.299 -0.531 -0.138 RESID 112 (M): 2.158 -0.152 0.682 0.275 -2.383 0.427 RESID 113 (K): -2.162 -0.027 -0.002 0.316 1.275 -0.387 RESID 114 (H): -4.169 0.227 -0.176 -1.263 0.409 0.175 RESID 115 (V): -2.606 -0.256 1.303 0.183 -1.127 0.249 RESID 116 (A): -0.289 -0.421 1.902 0.974 -0.939 0.173 RESID 117 (G): 2.140 ----- 0.089 -0.407 ----- -1.921 RESID 118 (A): 1.833 -1.129 0.405 -0.032 -1.079 -2.318 RESID 119 (A): 0.504 -1.068 0.231 0.549 -1.719 -2.083 RESID 120 (A): 1.454 -1.029 0.610 0.335 -1.640 -2.104 RESID 121 (A): 1.381 -1.015 1.119 0.952 -1.694 -2.374 RESID 122 (G): 0.142 ----- 0.544 0.145 ----- 0.046 RESID 123 (A): -5.543 -0.463 1.160 -0.087 -1.554 -0.015 RESID 124 (V): -2.631 -0.203 0.768 1.337 -1.460 -0.226 RESID 125 (V): -3.543 0.034 0.584 -1.099 0.348 -0.231 RESID 126 (G): -3.459 ----- 0.937 0.421 ----- 0.167 RESID 127 (G): -2.076 ----- -0.346 -0.066 ----- 0.058 RESID 128 (L): -1.586 0.015 -0.674 0.398 0.630 0.140 RESID 129 (G): 2.746 ----- -0.386 0.397 ----- 0.174 RESID 130 (G): 2.243 ----- -0.080 0.026 ----- 0.181 RESID 131 (Y): -1.210 -0.134 0.181 0.977 -0.424 -0.092 RESID 132 (M): -1.403 -0.047 -1.787 -1.107 1.640 0.799 RESID 133 (L): -8.016 -0.188 1.553 -0.599 1.673 -0.268 RESID 134 (G): -0.140 ----- -1.433 -0.148 ----- 0.518 RESID 135 (S): -1.861 -0.047 2.196 0.865 -1.869 0.292 RESID 136 (V): 0.514 0.126 0.212 0.670 0.449 0.139 RESID 137 (M): -0.258 0.000 -0.330 0.374 1.852 0.502 RESID 138 (S): -0.351 -0.110 0.611 0.071 -0.775 -0.016 RESID 139 (R): 2.054 -0.397 ----- 1.301 ----- 0.042 RESID 140 (P): ----- -0.055 -0.409 0.136 -0.192 ----- RESID 141 (L): 4.231 0.166 -1.282 -0.839 -1.619 0.443 RESID 142 (I): 2.175 -0.128 -0.617 -0.719 0.091 -1.126 RESID 143 (H): -1.833 0.461 0.433 -2.244 -0.114 0.053 RESID 144 (F): 0.456 -0.427 0.971 2.869 0.029 2.061 RESID 145 (G): 3.177 ----- -0.564 0.793 ----- 0.495 RESID 146 (N): -3.466 -0.085 -0.163 0.713 0.561 -0.486 RESID 147 (D): 2.494 -0.122 -0.598 2.007 -0.068 0.196 RESID 148 (Y): -0.870 -0.104 0.393 0.077 -0.967 0.155 RESID 149 (E): 1.794 -0.288 -1.012 0.026 0.545 -0.621 RESID 150 (D): -2.632 -0.194 0.240 0.899 -0.056 0.274 RESID 151 (R): 0.399 -0.155 -0.998 0.602 -0.518 0.428 RESID 152 (Y): -1.757 -0.146 1.848 0.350 0.429 0.124 RESID 153 (Y): 0.345 0.155 -1.664 -0.031 -0.120 0.795 RESID 154 (R): -2.018 -0.026 1.167 0.836 -0.421 0.036 RESID 155 (E): -0.247 -0.239 0.195 0.017 -0.172 0.256 RESID 156 (N): -2.174 -0.067 -1.026 0.828 2.281 -0.316 RESID 157 (M): 1.714 -0.778 -0.797 1.977 0.234 0.115 RESID 158 (Y): -3.279 -0.063 -0.035 0.100 -1.278 -0.484 RESID 159 (R): 0.629 0.180 1.324 0.940 1.658 0.929 RESID 160 (Y): 0.848 0.346 ----- -0.480 -3.840 0.288 RESID 161 (P): ----- 0.026 -0.088 1.083 -0.606 ----- RESID 162 (N): 0.667 0.009 -2.406 -2.140 -1.665 -0.037 RESID 163 (Q): -6.229 0.073 -0.099 -1.018 3.354 -0.520 RESID 164 (V): -2.193 0.476 -0.130 -2.021 -1.059 0.586 RESID 165 (Y): -2.280 0.645 -0.503 -0.211 2.280 0.164 RESID 166 (Y): -7.771 -0.370 ----- 0.374 -0.423 0.337 RESID 167 (R): ----- 0.020 ----- 0.330 -1.572 ----- RESID 168 (P): ----- 0.299 2.036 0.890 0.487 ----- RESID 169 (V): -1.552 0.678 ----- 2.054 0.977 0.438 RESID 170 (D): ----- ----- -1.730 -0.036 -0.064 ----- RESID 171 (Q): 1.283 0.067 ----- -1.387 ----- 0.599 RESID 173 (S): ----- 0.293 ----- 1.690 -1.517 ----- RESID 174 (N): ----- 0.149 -2.999 -1.010 1.154 ----- RESID 175 (Q): -0.117 ----- -0.728 -0.259 ----- -0.107 RESID 176 (N): -0.100 -0.085 0.671 0.475 -0.109 -0.197 RESID 177 (N): 0.113 0.090 ----- -0.506 -0.706 0.750 RESID 178 (F): ----- ----- 0.319 0.551 ----- ----- RESID 179 (V): -1.380 0.171 -1.093 1.159 1.125 0.983 RESID 180 (H): -1.191 0.055 0.003 -0.082 -2.068 0.354 RESID 181 (D): -1.714 -0.052 -2.221 0.028 0.062 -0.386 RESID 182 (C): 1.343 0.163 0.189 -2.548 14.475 -0.365 RESID 183 (V): 2.602 -0.088 -0.463 -0.164 0.049 1.499 RESID 184 (N): -0.743 -0.233 0.485 0.423 0.457 0.147 RESID 185 (I): -4.457 -0.041 -0.300 -1.818 0.489 0.839 RESID 186 (T): 1.803 -0.155 -0.185 1.436 -0.423 0.138 RESID 187 (V): -0.444 -0.112 -0.205 0.770 -0.239 0.967 RESID 188 (K): 1.047 0.159 -0.150 -0.029 0.208 0.060 RESID 199 (E): -1.871 0.889 0.526 0.792 0.379 0.121 RESID 200 (N): 0.063 0.191 0.218 0.008 0.418 0.354 RESID 201 (F): 1.758 0.741 0.322 -0.658 -0.107 0.840 RESID 202 (T): -1.788 0.035 -0.481 -1.374 1.425 1.002 RESID 203 (E): -1.250 0.028 0.700 0.153 -0.229 0.158 RESID 204 (T): 0.941 -0.443 -1.180 0.707 0.288 -0.320 RESID 205 (D): -3.856 -0.040 -0.741 0.386 1.510 -0.877 RESID 206 (I): 0.311 -0.362 -0.946 -0.672 -0.554 0.265 RESID 207 (K): -1.589 -0.016 1.022 -0.335 -0.267 0.057 RESID 208 (I): -1.021 0.082 -0.054 -0.879 -0.110 0.311 RESID 209 (M): 0.418 0.173 0.195 0.639 1.008 0.345 RESID 210 (E): -0.544 -0.268 -0.414 1.047 -0.351 0.858 RESID 211 (R): -3.367 0.115 0.400 0.037 1.140 -0.003 RESID 212 (V): 0.138 -0.134 0.110 1.144 1.604 -0.280 RESID 213 (V): -0.544 0.086 0.163 -1.197 -0.496 1.780 RESID 214 (E): 0.137 -0.269 -1.065 1.055 -0.395 -0.288 RESID 215 (Q): -3.242 -0.050 0.236 0.157 -0.134 -1.264 RESID 216 (M): 0.581 -0.123 0.279 2.816 2.667 0.659 RESID 217 (C): -0.045 0.367 -0.742 -3.946 15.559 0.980 RESID 218 (I): 6.127 -0.259 0.566 1.427 1.196 0.298 RESID 219 (T): 4.175 0.002 0.034 0.164 -0.437 0.340 RESID 220 (Q): 2.299 -0.503 -0.749 -0.297 -0.294 0.914 RESID 221 (Y): -0.469 -1.362 0.499 1.196 -1.158 1.019 RESID 222 (Q): 2.794 -0.112 -0.176 1.502 -0.193 -0.491 RESID 223 (R): -1.205 -0.153 1.200 0.198 0.098 0.561 RESID 224 (E): -1.982 -0.097 0.032 -1.551 1.048 -0.051 RESID 225 (S): -1.098 -0.218 -1.418 -0.493 0.110 -0.266 RESID 226 (Q): -0.719 0.107 -1.004 -0.970 -0.094 -0.146 RESID 227 (A): -1.362 -0.043 -0.964 -0.817 0.391 -0.122 RESID 228 (Y): -1.589 -0.107 -0.406 -1.489 0.069 -0.312 RESID 229 (Y): 0.191 0.239 -1.138 -2.133 -0.496 -0.177 RESID 230 (Q): 2.088 0.020 -0.564 -1.492 -1.129 0.022 RESID 231 (R): 3.412 -0.407 1.580 2.041 -2.402 -0.216 RESID 232 (G): 1.797 ----- 1.020 0.277 ----- 0.090 RESID 233 (A): 1.946 -0.141 -1.754 -0.138 0.774 -0.285 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 119 Average Difference: 0.439 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 138 Average Difference: 0.075 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 119 Average Difference: -0.007 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 130 Average Difference: -0.077 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 2.272 ppm Count: 115 Average Difference: -0.151 +/- 2.277 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 119 Average Difference: -0.080 +/- 0.684 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 111.362 -0.852 RESID 93 (G): C 173.680 173.680 172.509 1.171 RESID 93 (G): CA 45.150 45.150 45.142 0.008 RESID 93 (G): H 8.410 8.410 8.361 0.049 RESID 94 (L): N 121.790 121.790 118.560 3.230 RESID 94 (L): HA 4.360 4.360 4.966 -0.606 RESID 94 (L): C 177.120 177.120 175.994 1.126 RESID 94 (L): CA 54.970 54.970 54.317 0.653 RESID 94 (L): CB 42.380 42.380 43.871 -1.491 RESID 94 (L): H 8.100 8.100 8.234 -0.134 RESID 95 (V): N 123.550 123.550 121.005 2.545 RESID 95 (V): HA 4.380 4.380 4.431 -0.051 RESID 95 (V): CA 59.800 59.800 59.995 -0.195 RESID 95 (V): CB 32.550 32.550 32.406 0.144 RESID 95 (V): H 8.200 8.200 8.488 -0.288 RESID 96 (P): HA 4.390 4.390 4.581 -0.191 RESID 96 (P): C 176.840 176.840 176.817 0.023 RESID 96 (P): CA 63.040 63.040 62.576 0.464 RESID 96 (P): CB 32.080 32.080 32.424 -0.344 RESID 97 (R): N 122.000 122.000 119.835 2.165 RESID 97 (R): HA 4.300 4.300 4.207 0.093 RESID 97 (R): C 176.970 176.970 176.566 0.404 RESID 97 (R): CA 56.300 56.300 56.508 -0.208 RESID 97 (R): CB 30.810 30.810 30.312 0.498 RESID 97 (R): H 8.490 8.490 8.491 -0.001 RESID 98 (G): N 110.160 110.160 109.135 1.025 RESID 98 (G): C 173.990 173.990 173.124 0.866 RESID 98 (G): CA 45.140 45.140 44.354 0.786 RESID 98 (G): H 8.460 8.460 8.524 -0.064 RESID 99 (S): N 115.360 115.360 116.752 -1.392 RESID 99 (S): HA 4.420 4.420 4.819 -0.399 RESID 99 (S): C 174.380 174.380 173.574 0.806 RESID 99 (S): CA 58.240 58.240 57.688 0.552 RESID 99 (S): CB 63.840 63.840 64.592 -0.752 RESID 99 (S): H 8.220 8.220 8.533 -0.313 RESID 100 (H): N 120.670 120.670 122.468 -1.798 RESID 100 (H): HA 4.700 4.700 5.224 -0.524 RESID 100 (H): C 174.540 174.540 174.285 0.255 RESID 100 (H): CA 55.590 55.590 55.193 0.397 RESID 100 (H): CB 29.370 29.370 31.566 -2.196 RESID 100 (H): H 8.580 8.580 8.481 0.099 RESID 101 (M): N 121.760 121.760 119.801 1.959 RESID 101 (M): HA 4.480 4.480 4.675 -0.195 RESID 101 (M): C 175.990 175.990 175.444 0.546 RESID 101 (M): CA 55.430 55.430 54.450 0.980 RESID 101 (M): CB 32.880 32.880 35.450 -2.570 RESID 101 (M): H 8.360 8.360 8.528 -0.168 RESID 102 (S): N 117.190 117.190 117.238 -0.048 RESID 102 (S): HA 4.470 4.470 4.627 -0.157 RESID 102 (S): C 174.070 174.070 173.213 0.857 RESID 102 (S): CA 58.140 58.140 57.821 0.319 RESID 102 (S): CB 63.790 63.790 62.723 1.067 RESID 102 (S): H 8.400 8.400 8.490 -0.090 RESID 103 (N): N 121.100 121.100 124.615 -3.515 RESID 103 (N): HA 4.710 4.710 5.023 -0.313 RESID 103 (N): C 174.720 174.720 174.176 0.544 RESID 103 (N): CA 53.020 53.020 53.125 -0.105 RESID 103 (N): CB 38.900 38.900 40.271 -1.371 RESID 103 (N): H 8.460 8.460 8.130 0.330 RESID 104 (K): N 122.740 122.740 123.301 -0.561 RESID 104 (K): HA 4.590 4.590 4.812 -0.222 RESID 104 (K): CA 54.190 54.190 54.271 -0.081 RESID 104 (K): CB 32.540 32.540 32.323 0.217 RESID 104 (K): H 8.270 8.270 8.406 -0.136 RESID 105 (P): HA 4.450 4.450 4.453 -0.003 RESID 105 (P): C 176.860 176.860 176.798 0.062 RESID 105 (P): CA 63.010 63.010 64.001 -0.991 RESID 105 (P): CB 32.130 32.130 31.955 0.175 RESID 106 (S): N 116.950 116.950 117.122 -0.172 RESID 106 (S): HA 4.440 4.440 4.363 0.077 RESID 106 (S): C 174.080 174.080 173.674 0.406 RESID 106 (S): CA 58.060 58.060 58.697 -0.637 RESID 106 (S): CB 63.990 63.990 63.797 0.193 RESID 106 (S): H 8.460 8.460 8.011 0.449 RESID 107 (K): N 124.140 124.140 125.364 -1.224 RESID 107 (K): HA 4.610 4.610 4.621 -0.011 RESID 107 (K): CA 54.190 54.190 53.020 1.170 RESID 107 (K): CB 32.590 32.590 33.051 -0.461 RESID 107 (K): H 8.350 8.350 8.414 -0.064 RESID 108 (P): HA 4.410 4.410 4.509 -0.099 RESID 108 (P): C 176.770 176.770 176.933 -0.163 RESID 108 (P): CA 62.960 62.960 62.656 0.304 RESID 108 (P): CB 32.180 32.180 32.416 -0.236 RESID 109 (K): N 121.980 121.980 120.514 1.466 RESID 109 (K): HA 4.330 4.330 4.226 0.104 RESID 109 (K): C 176.780 176.780 176.812 -0.032 RESID 109 (K): CA 56.350 56.350 56.644 -0.294 RESID 109 (K): CB 32.940 32.940 32.886 0.054 RESID 109 (K): H 8.520 8.520 8.361 0.159 RESID 110 (T): N 115.200 115.200 114.786 0.414 RESID 110 (T): HA 4.330 4.330 4.318 0.012 RESID 110 (T): C 173.910 173.910 174.619 -0.709 RESID 110 (T): CA 61.620 61.620 62.364 -0.744 RESID 110 (T): CB 69.940 69.940 68.974 0.966 RESID 110 (T): H 8.140 8.140 8.263 -0.123 RESID 111 (N): N 121.260 121.260 123.961 -2.701 RESID 111 (N): HA 4.710 4.710 4.578 0.132 RESID 111 (N): C 174.990 174.990 175.994 -1.004 RESID 111 (N): CA 53.050 53.050 53.791 -0.741 RESID 111 (N): CB 38.680 38.680 38.541 0.139 RESID 111 (N): H 8.550 8.550 8.558 -0.008 RESID 112 (M): N 121.220 121.220 113.909 7.311 RESID 112 (M): HA 4.430 4.430 4.107 0.323 RESID 112 (M): C 175.960 175.960 175.498 0.462 RESID 112 (M): CA 55.430 55.430 56.564 -1.134 RESID 112 (M): CB 32.810 32.810 30.346 2.464 RESID 112 (M): H 8.340 8.340 7.764 0.576 RESID 113 (K): N 122.300 122.300 119.890 2.410 RESID 113 (K): HA 4.240 4.240 4.466 -0.226 RESID 113 (K): C 176.120 176.120 176.021 0.099 RESID 113 (K): CA 56.350 56.350 55.551 0.799 RESID 113 (K): CB 33.020 33.020 31.829 1.190 RESID 113 (K): H 8.310 8.310 8.204 0.106 RESID 114 (H): N 120.480 120.480 114.089 6.391 RESID 114 (H): HA 4.680 4.680 4.243 0.437 RESID 114 (H): C 174.320 174.320 174.310 0.010 RESID 114 (H): CA 55.400 55.400 56.230 -0.830 RESID 114 (H): CB 29.420 29.420 26.885 2.535 RESID 114 (H): H 8.500 8.500 8.182 0.318 RESID 115 (V): N 122.560 122.560 118.667 3.893 RESID 115 (V): HA 4.090 4.090 3.743 0.347 RESID 115 (V): C 175.460 175.460 175.510 -0.050 RESID 115 (V): CA 61.980 61.980 64.009 -2.029 RESID 115 (V): CB 32.860 32.860 31.951 0.909 RESID 115 (V): H 8.160 8.160 8.131 0.029 RESID 116 (A): N 128.130 128.130 128.441 -0.311 RESID 116 (A): HA 4.290 4.290 4.633 -0.343 RESID 116 (A): C 178.010 178.010 176.324 1.686 RESID 116 (A): CA 52.590 52.590 51.814 0.776 RESID 116 (A): CB 19.220 19.220 21.176 -1.956 RESID 116 (A): H 8.460 8.460 8.273 0.187 RESID 117 (G): N 108.640 108.640 108.132 0.508 RESID 117 (G): C 173.850 173.850 172.742 1.108 RESID 117 (G): CA 45.120 45.120 45.380 -0.260 RESID 117 (G): H 8.380 8.380 8.272 0.108 RESID 118 (A): N 123.750 123.750 122.109 1.641 RESID 118 (A): HA 4.280 4.280 5.418 -1.138 RESID 118 (A): C 177.620 177.620 177.167 0.453 RESID 118 (A): CA 52.460 52.460 51.918 0.542 RESID 118 (A): CB 19.280 19.280 21.153 -1.873 RESID 118 (A): H 8.140 8.140 10.269 -2.129 RESID 119 (A): N 123.160 123.160 122.418 0.742 RESID 119 (A): HA 4.280 4.280 5.321 -1.041 RESID 119 (A): C 177.550 177.550 176.624 0.926 RESID 119 (A): CA 52.430 52.430 52.076 0.354 RESID 119 (A): CB 19.050 19.050 20.613 -1.563 RESID 119 (A): H 8.290 8.290 10.582 -2.292 RESID 120 (A): N 123.190 123.190 122.318 0.872 RESID 120 (A): HA 4.270 4.270 4.725 -0.455 RESID 120 (A): C 177.490 177.490 176.144 1.346 RESID 120 (A): CA 52.340 52.340 52.152 0.188 RESID 120 (A): CB 19.140 19.140 19.809 -0.669 RESID 120 (A): H 8.190 8.190 8.383 -0.193 RESID 121 (A): N 123.140 123.140 122.674 0.466 RESID 121 (A): HA 4.270 4.270 4.758 -0.488 RESID 121 (A): C 178.170 178.170 176.256 1.914 RESID 121 (A): CA 52.630 52.630 52.382 0.248 RESID 121 (A): CB 19.050 19.050 19.715 -0.665 RESID 121 (A): H 8.220 8.220 8.423 -0.203 RESID 122 (G): N 107.870 107.870 107.955 -0.085 RESID 122 (G): C 173.660 173.660 173.635 0.025 RESID 122 (G): CA 45.130 45.130 45.665 -0.535 RESID 122 (G): H 8.290 8.290 8.449 -0.159 RESID 123 (A): N 123.440 123.440 125.816 -2.376 RESID 123 (A): HA 4.340 4.340 4.597 -0.257 RESID 123 (A): C 177.530 177.530 176.955 0.575 RESID 123 (A): CA 52.300 52.300 52.008 0.292 RESID 123 (A): CB 19.440 19.440 19.810 -0.370 RESID 123 (A): H 8.050 8.050 8.116 -0.066 RESID 124 (V): N 119.580 119.580 121.045 -1.465 RESID 124 (V): HA 4.110 4.110 4.388 -0.278 RESID 124 (V): C 176.310 176.310 175.052 1.258 RESID 124 (V): CA 62.180 62.180 61.638 0.542 RESID 124 (V): CB 32.740 32.740 34.102 -1.361 RESID 124 (V): H 8.120 8.120 8.215 -0.095 RESID 125 (V): N 124.550 124.550 126.457 -1.907 RESID 125 (V): HA 4.090 4.090 4.339 -0.249 RESID 125 (V): C 176.620 176.620 175.941 0.679 RESID 125 (V): CA 62.410 62.410 62.047 0.363 RESID 125 (V): CB 32.650 32.650 31.525 1.125 RESID 125 (V): H 8.260 8.260 8.463 -0.203 RESID 126 (G): N 113.040 113.040 114.925 -1.885 RESID 126 (G): C 174.620 174.620 173.921 0.699 RESID 126 (G): CA 45.260 45.260 45.574 -0.314 RESID 126 (G): H 8.550 8.550 8.769 -0.219 RESID 127 (G): N 108.320 108.320 109.836 -1.516 RESID 127 (G): C 174.310 174.310 174.090 0.220 RESID 127 (G): CA 45.290 45.290 46.009 -0.719 RESID 127 (G): H 8.240 8.240 8.176 0.064 RESID 128 (L): N 121.600 121.600 120.845 0.755 RESID 128 (L): HA 4.330 4.330 4.588 -0.258 RESID 128 (L): C 177.960 177.960 176.638 1.322 RESID 128 (L): CA 55.000 55.000 55.352 -0.352 RESID 128 (L): CB 42.370 42.370 43.824 -1.454 RESID 128 (L): H 8.220 8.220 8.309 -0.089 RESID 129 (G): N 109.570 109.570 107.450 2.120 RESID 129 (G): C 174.680 174.680 174.600 0.080 RESID 129 (G): CA 46.070 46.070 45.115 0.955 RESID 129 (G): H 8.490 8.490 8.555 -0.065 RESID 130 (G): N 108.930 108.930 108.263 0.667 RESID 130 (G): C 173.790 173.790 173.373 0.417 RESID 130 (G): CA 45.090 45.090 44.781 0.310 RESID 130 (G): H 8.310 8.310 8.192 0.118 RESID 131 (Y): N 117.690 117.690 117.801 -0.111 RESID 131 (Y): HA 4.460 4.460 4.602 -0.142 RESID 131 (Y): C 175.500 175.500 174.577 0.923 RESID 131 (Y): CA 57.990 57.990 56.283 1.707 RESID 131 (Y): CB 39.980 39.980 41.086 -1.106 RESID 131 (Y): H 7.770 7.770 7.629 0.141 RESID 132 (M): N 120.920 120.920 121.754 -0.834 RESID 132 (M): HA 4.520 4.520 4.758 -0.238 RESID 132 (M): C 172.910 172.910 174.694 -1.784 RESID 132 (M): CA 53.730 53.730 54.453 -0.723 RESID 132 (M): CB 34.590 34.590 34.306 0.284 RESID 132 (M): H 9.060 9.060 8.280 0.780 RESID 133 (L): N 121.230 121.230 129.194 -7.964 RESID 133 (L): HA 4.490 4.490 4.685 -0.195 RESID 133 (L): C 178.220 178.220 176.562 1.658 RESID 133 (L): CA 53.370 53.370 53.929 -0.559 RESID 133 (L): CB 43.570 43.570 42.003 1.567 RESID 133 (L): H 8.070 8.070 8.496 -0.426 RESID 134 (G): N 114.740 114.740 114.781 -0.041 RESID 134 (G): C 172.560 172.560 173.765 -1.205 RESID 134 (G): CA 44.970 44.970 45.151 -0.181 RESID 134 (G): H 9.330 9.330 8.425 0.905 RESID 135 (S): N 112.910 112.910 114.342 -1.432 RESID 135 (S): HA 4.470 4.470 4.533 -0.063 RESID 135 (S): C 175.420 175.420 173.916 1.504 RESID 135 (S): CA 58.410 58.410 56.818 1.592 RESID 135 (S): CB 63.990 63.990 66.172 -2.182 RESID 135 (S): H 8.320 8.320 8.036 0.284 RESID 136 (V): N 121.940 121.940 121.665 0.275 RESID 136 (V): HA 4.060 4.060 3.851 0.209 RESID 136 (V): C 175.950 175.950 175.582 0.368 RESID 136 (V): CA 63.900 63.900 63.614 0.286 RESID 136 (V): CB 32.160 32.160 31.615 0.545 RESID 136 (V): H 8.490 8.490 8.350 0.140 RESID 137 (M): N 125.490 125.490 127.284 -1.794 RESID 137 (M): HA 4.800 4.800 4.651 0.149 RESID 137 (M): C 175.290 175.290 175.633 -0.343 RESID 137 (M): CA 53.640 53.640 54.849 -1.209 RESID 137 (M): CB 36.990 36.990 34.874 2.116 RESID 137 (M): H 8.840 8.840 8.251 0.589 RESID 138 (S): N 116.140 116.140 115.453 0.687 RESID 138 (S): HA 4.330 4.330 4.424 -0.094 RESID 138 (S): C 174.340 174.340 173.820 0.520 RESID 138 (S): CA 58.700 58.700 58.401 0.299 RESID 138 (S): CB 63.090 63.090 64.050 -0.960 RESID 138 (S): H 8.410 8.410 8.470 -0.060 RESID 139 (R): N 125.960 125.960 124.916 1.044 RESID 139 (R): HA 4.420 4.420 4.805 -0.385 RESID 139 (R): CA 54.950 54.950 53.466 1.484 RESID 139 (R): H 8.630 8.630 8.562 0.068 RESID 140 (P): HA 4.370 4.370 4.496 -0.126 RESID 140 (P): C 176.060 176.060 176.456 -0.396 RESID 140 (P): CA 62.450 62.450 62.352 0.097 RESID 140 (P): CB 32.250 32.250 32.444 -0.194 RESID 141 (L): N 125.110 125.110 118.849 6.261 RESID 141 (L): HA 4.570 4.570 4.474 0.096 RESID 141 (L): C 175.950 175.950 176.964 -1.014 RESID 141 (L): CA 54.370 54.370 55.576 -1.206 RESID 141 (L): CB 40.290 40.290 41.833 -1.543 RESID 141 (L): H 8.660 8.660 8.083 0.577 RESID 142 (I): N 122.550 122.550 118.564 3.986 RESID 142 (I): HA 3.960 3.960 4.133 -0.173 RESID 142 (I): C 173.690 173.690 174.703 -1.013 RESID 142 (I): CA 59.170 59.170 59.832 -0.662 RESID 142 (I): CB 39.730 39.730 39.740 -0.010 RESID 142 (I): H 7.080 7.080 7.897 -0.817 RESID 143 (H): N 122.200 122.200 123.314 -1.114 RESID 143 (H): HA 4.900 4.900 4.466 0.434 RESID 143 (H): C 174.570 174.570 174.389 0.181 RESID 143 (H): CA 54.120 54.120 56.357 -2.237 RESID 143 (H): CB 29.190 29.190 29.157 0.033 RESID 143 (H): H 8.320 8.320 8.390 -0.070 RESID 144 (F): N 125.520 125.520 123.910 1.610 RESID 144 (F): HA 4.190 4.190 4.603 -0.413 RESID 144 (F): C 176.970 176.970 176.593 0.377 RESID 144 (F): CA 59.940 59.940 57.292 2.648 RESID 144 (F): CB 40.040 40.040 39.920 0.120 RESID 144 (F): H 10.200 10.200 8.204 1.996 RESID 145 (G): N 108.640 108.640 106.814 1.826 RESID 145 (G): C 173.200 173.200 174.219 -1.019 RESID 145 (G): CA 45.660 45.660 44.983 0.677 RESID 145 (G): H 9.010 9.010 8.462 0.548 RESID 146 (N): N 114.690 114.690 118.028 -3.338 RESID 146 (N): HA 4.860 4.860 5.078 -0.218 RESID 146 (N): C 174.220 174.220 174.747 -0.527 RESID 146 (N): CA 52.540 52.540 51.345 1.195 RESID 146 (N): CB 41.480 41.480 40.556 0.924 RESID 146 (N): H 7.290 7.290 8.030 -0.740 RESID 147 (D): N 123.680 123.680 121.592 2.088 RESID 147 (D): HA 4.420 4.420 4.505 -0.085 RESID 147 (D): C 177.620 177.620 178.004 -0.384 RESID 147 (D): CA 57.750 57.750 57.094 0.656 RESID 147 (D): CB 41.050 41.050 40.679 0.371 RESID 147 (D): H 8.970 8.970 8.889 0.081 RESID 148 (Y): N 119.920 119.920 122.048 -2.128 RESID 148 (Y): HA 4.210 4.210 4.224 -0.014 RESID 148 (Y): C 177.990 177.990 177.785 0.205 RESID 148 (Y): CA 61.630 61.630 61.499 0.131 RESID 148 (Y): CB 37.570 37.570 38.348 -0.778 RESID 148 (Y): H 8.350 8.350 8.240 0.110 RESID 149 (E): N 119.510 119.510 117.385 2.125 RESID 149 (E): HA 3.520 3.520 3.831 -0.311 RESID 149 (E): C 177.750 177.750 178.996 -1.246 RESID 149 (E): CA 59.780 59.780 59.846 -0.066 RESID 149 (E): CB 29.370 29.370 28.709 0.661 RESID 149 (E): H 8.240 8.240 8.892 -0.652 RESID 150 (D): N 117.840 117.840 119.910 -2.070 RESID 150 (D): HA 4.650 4.650 4.886 -0.236 RESID 150 (D): C 178.970 178.970 178.365 0.605 RESID 150 (D): CA 58.630 58.630 58.110 0.520 RESID 150 (D): CB 41.040 41.040 41.126 -0.086 RESID 150 (D): H 7.980 7.980 7.608 0.372 RESID 151 (R): N 119.690 119.690 119.850 -0.160 RESID 151 (R): HA 3.980 3.980 4.033 -0.053 RESID 151 (R): C 177.590 177.590 178.311 -0.721 RESID 151 (R): CA 59.510 59.510 59.090 0.420 RESID 151 (R): CB 29.870 29.870 29.685 0.185 RESID 151 (R): H 8.110 8.110 8.263 -0.153 RESID 152 (Y): N 121.040 121.040 122.046 -1.006 RESID 152 (Y): HA 3.850 3.850 3.822 0.028 RESID 152 (Y): C 179.570 179.570 177.674 1.896 RESID 152 (Y): CA 61.980 61.980 62.002 -0.022 RESID 152 (Y): CB 38.480 38.480 38.062 0.418 RESID 152 (Y): H 8.420 8.420 8.317 0.103 RESID 153 (Y): N 119.300 119.300 119.229 0.071 RESID 153 (Y): HA 4.260 4.260 4.138 0.122 RESID 153 (Y): C 176.530 176.530 177.275 -0.745 RESID 153 (Y): CA 61.260 61.260 61.103 0.157 RESID 153 (Y): CB 38.490 38.490 38.754 -0.264 RESID 153 (Y): H 8.820 8.820 7.728 1.092 RESID 154 (R): N 116.710 116.710 117.864 -1.154 RESID 154 (R): HA 3.710 3.710 3.737 -0.027 RESID 154 (R): C 179.210 179.210 178.332 0.878 RESID 154 (R): CA 59.760 59.760 58.815 0.945 RESID 154 (R): CB 29.640 29.640 30.062 -0.422 RESID 154 (R): H 7.700 7.700 7.906 -0.206 RESID 155 (E): N 115.840 115.840 115.736 0.104 RESID 155 (E): HA 4.080 4.080 4.367 -0.287 RESID 155 (E): C 177.470 177.470 176.789 0.681 RESID 155 (E): CA 57.960 57.960 57.596 0.364 RESID 155 (E): CB 29.970 29.970 30.165 -0.195 RESID 155 (E): H 8.050 8.050 7.801 0.249 RESID 156 (N): N 115.060 115.060 117.403 -2.343 RESID 156 (N): HA 4.610 4.610 4.741 -0.131 RESID 156 (N): C 174.980 174.980 176.019 -1.039 RESID 156 (N): CA 54.290 54.290 53.407 0.883 RESID 156 (N): CB 40.820 40.820 38.538 2.282 RESID 156 (N): H 7.540 7.540 7.434 0.106 RESID 157 (M): N 119.300 119.300 117.542 1.758 RESID 157 (M): HA 3.600 3.600 4.395 -0.795 RESID 157 (M): C 176.300 176.300 177.052 -0.752 RESID 157 (M): CA 59.740 59.740 58.010 1.730 RESID 157 (M): CB 32.290 32.290 31.983 0.307 RESID 157 (M): H 7.550 7.550 7.472 0.078 RESID 158 (Y): N 114.090 114.090 117.442 -3.352 RESID 158 (Y): HA 4.210 4.210 4.261 -0.051 RESID 158 (Y): C 175.940 175.940 176.081 -0.141 RESID 158 (Y): CA 59.100 59.100 59.164 -0.064 RESID 158 (Y): CB 36.470 36.470 37.734 -1.264 RESID 158 (Y): H 7.620 7.620 8.167 -0.547 RESID 159 (R): N 118.560 118.560 117.569 0.991 RESID 159 (R): HA 4.050 4.050 3.948 0.102 RESID 159 (R): C 176.560 176.560 175.204 1.356 RESID 159 (R): CA 56.220 56.220 55.540 0.680 RESID 159 (R): CB 30.520 30.520 28.647 1.873 RESID 159 (R): H 7.480 7.480 6.963 0.517 RESID 160 (Y): N 120.140 120.140 120.793 -0.653 RESID 160 (Y): HA 5.060 5.060 4.859 0.201 RESID 160 (Y): CA 54.140 54.140 54.755 -0.616 RESID 160 (Y): CB 35.900 35.900 40.285 -4.385 RESID 160 (Y): H 7.400 7.400 7.297 0.103 RESID 161 (P): HA 4.650 4.650 4.720 -0.070 RESID 161 (P): C 175.530 175.530 175.960 -0.430 RESID 161 (P): CA 63.670 63.670 62.636 1.034 RESID 161 (P): CB 32.920 32.920 33.613 -0.693 RESID 162 (N): N 115.570 115.570 115.913 -0.343 RESID 162 (N): HA 4.740 4.740 4.734 0.006 RESID 162 (N): C 172.810 172.810 175.301 -2.491 RESID 162 (N): CA 51.610 51.610 53.672 -2.062 RESID 162 (N): CB 37.810 37.810 39.600 -1.790 RESID 162 (N): H 8.480 8.480 8.582 -0.102 RESID 163 (Q): N 113.330 113.330 119.261 -5.931 RESID 163 (Q): HA 4.500 4.500 4.427 0.073 RESID 163 (Q): C 174.750 174.750 174.718 0.032 RESID 163 (Q): CA 54.150 54.150 55.142 -0.992 RESID 163 (Q): CB 33.940 33.940 30.550 3.390 RESID 163 (Q): H 7.310 7.310 7.842 -0.532 RESID 164 (V): N 112.180 112.180 113.227 -1.047 RESID 164 (V): HA 4.870 4.870 4.473 0.397 RESID 164 (V): C 173.940 173.940 173.881 0.059 RESID 164 (V): CA 58.590 58.590 60.066 -1.476 RESID 164 (V): CB 33.750 33.750 34.581 -0.831 RESID 164 (V): H 8.550 8.550 7.861 0.689 RESID 165 (Y): N 120.850 120.850 122.607 -1.757 RESID 165 (Y): HA 5.570 5.570 4.978 0.592 RESID 165 (Y): C 174.570 174.570 174.847 -0.277 RESID 165 (Y): CA 57.020 57.020 57.037 -0.017 RESID 165 (Y): CB 41.700 41.700 39.835 1.865 RESID 165 (Y): H 8.240 8.240 8.689 -0.449 RESID 166 (Y): N 111.060 111.060 119.099 -8.039 RESID 166 (Y): HA 4.780 4.780 5.209 -0.429 RESID 166 (Y): CA 55.860 55.860 55.061 0.799 RESID 166 (Y): CB 40.310 40.310 40.974 -0.664 RESID 166 (Y): H 8.570 8.570 8.359 0.211 RESID 167 (R): HA 4.610 4.610 4.555 0.055 RESID 167 (R): CA 53.390 53.390 52.774 0.616 RESID 167 (R): CB 29.880 29.880 31.514 -1.634 RESID 168 (P): HA 4.590 4.590 4.211 0.379 RESID 168 (P): C 178.080 178.080 176.819 1.261 RESID 168 (P): CA 63.450 63.450 62.348 1.102 RESID 168 (P): CB 32.590 32.590 32.136 0.454 RESID 169 (V): N 119.390 119.390 122.985 -3.595 RESID 169 (V): HA 4.260 4.260 3.556 0.704 RESID 169 (V): CA 64.950 64.950 62.669 2.281 RESID 169 (V): CB 32.420 32.420 31.649 0.771 RESID 169 (V): H 8.620 8.620 8.287 0.333 RESID 170 (D): C 173.380 173.380 176.266 -2.886 RESID 170 (D): CA 53.170 53.170 54.351 -1.181 RESID 170 (D): CB 38.660 38.660 39.903 -1.243 RESID 171 (Q): N 120.230 120.230 118.757 1.473 RESID 171 (Q): HA 4.440 4.440 4.113 0.327 RESID 171 (Q): CA 53.480 53.480 54.498 -1.018 RESID 171 (Q): H 7.940 7.940 7.290 0.650 RESID 173 (S): HA 4.580 4.580 4.544 0.036 RESID 173 (S): CA 59.150 59.150 58.325 0.825 RESID 173 (S): CB 64.020 64.020 65.401 -1.381 RESID 174 (N): HA 4.720 4.720 4.707 0.013 RESID 174 (N): C 173.900 173.900 176.487 -2.587 RESID 174 (N): CA 52.270 52.270 53.520 -1.250 RESID 174 (N): CB 40.220 40.220 39.382 0.838 RESID 175 (Q): N 119.830 119.830 119.169 0.661 RESID 175 (Q): C 176.830 176.830 177.620 -0.790 RESID 175 (Q): CA 59.030 59.030 59.278 -0.248 RESID 175 (Q): H 8.620 8.620 8.851 -0.231 RESID 176 (N): N 117.150 117.150 116.997 0.153 RESID 176 (N): HA 4.210 4.210 4.353 -0.143 RESID 176 (N): C 177.870 177.870 177.027 0.843 RESID 176 (N): CA 56.490 56.490 55.301 1.189 RESID 176 (N): CB 37.680 37.680 37.764 -0.084 RESID 176 (N): H 8.400 8.400 8.594 -0.194 RESID 177 (N): N 118.450 118.450 117.737 0.713 RESID 177 (N): HA 4.550 4.550 4.379 0.171 RESID 177 (N): CA 56.000 56.000 56.776 -0.776 RESID 177 (N): CB 38.030 38.030 38.325 -0.295 RESID 177 (N): H 8.590 8.590 8.252 0.338 RESID 178 (F): C 177.640 177.640 177.356 0.284 RESID 178 (F): CA 60.890 60.890 60.130 0.760 RESID 179 (V): N 120.360 120.360 120.566 -0.206 RESID 179 (V): HA 3.440 3.440 3.049 0.391 RESID 179 (V): C 176.790 176.790 177.745 -0.955 RESID 179 (V): CA 67.570 67.570 65.963 1.607 RESID 179 (V): CB 31.950 31.950 31.016 0.934 RESID 179 (V): H 8.900 8.900 6.649 2.251 RESID 180 (H): N 116.660 116.660 118.733 -2.073 RESID 180 (H): HA 4.300 4.300 4.259 0.041 RESID 180 (H): C 176.980 176.980 177.225 -0.245 RESID 180 (H): CA 59.300 59.300 60.007 -0.707 RESID 180 (H): CB 28.350 28.350 30.165 -1.815 RESID 180 (H): H 8.370 8.370 8.356 0.014 RESID 181 (D): N 118.500 118.500 119.904 -1.404 RESID 181 (D): HA 4.540 4.540 4.435 0.105 RESID 181 (D): C 176.030 176.030 178.099 -2.069 RESID 181 (D): CA 57.230 57.230 57.841 -0.611 RESID 181 (D): CB 40.980 40.980 41.075 -0.095 RESID 181 (D): H 7.530 7.530 7.820 -0.290 RESID 182 (C): N 119.410 119.410 119.629 -0.219 RESID 182 (C): HA 4.670 4.670 4.483 0.187 RESID 182 (C): C 177.170 177.170 176.745 0.425 RESID 182 (C): CA 58.660 58.660 62.092 -3.432 RESID 182 (C): CB 40.730 40.730 26.381 14.349 RESID 182 (C): H 8.030 8.030 8.539 -0.509 RESID 183 (V): N 124.440 124.440 118.510 5.930 RESID 183 (V): HA 3.610 3.610 3.758 -0.148 RESID 183 (V): C 176.980 176.980 178.145 -1.165 RESID 183 (V): CA 66.470 66.470 65.734 0.736 RESID 183 (V): CB 31.920 31.920 30.981 0.939 RESID 183 (V): H 9.150 9.150 7.246 1.904 RESID 184 (N): N 115.940 115.940 118.435 -2.495 RESID 184 (N): HA 4.280 4.280 4.356 -0.076 RESID 184 (N): C 177.630 177.630 177.779 -0.149 RESID 184 (N): CA 56.550 56.550 56.498 0.051 RESID 184 (N): CB 38.820 38.820 38.668 0.152 RESID 184 (N): H 7.640 7.640 7.436 0.204 RESID 185 (I): N 116.240 116.240 119.846 -3.606 RESID 185 (I): HA 3.790 3.790 3.849 -0.059 RESID 185 (I): C 177.450 177.450 177.597 -0.147 RESID 185 (I): CA 61.530 61.530 63.089 -1.559 RESID 185 (I): CB 37.060 37.060 36.368 0.692 RESID 185 (I): H 8.310 8.310 8.407 -0.097 RESID 186 (T): N 117.950 117.950 116.508 1.442 RESID 186 (T): HA 4.010 4.010 4.073 -0.063 RESID 186 (T): C 177.170 177.170 177.643 -0.473 RESID 186 (T): CA 68.360 68.360 67.123 1.237 RESID 186 (T): CB 68.220 68.220 68.814 -0.594 RESID 186 (T): H 7.980 7.980 7.740 0.240 RESID 187 (V): N 118.820 118.820 120.350 -1.530 RESID 187 (V): HA 3.770 3.770 3.928 -0.158 RESID 187 (V): C 177.150 177.150 178.013 -0.863 RESID 187 (V): CA 66.040 66.040 66.576 -0.536 RESID 187 (V): CB 31.310 31.310 31.142 0.168 RESID 187 (V): H 8.510 8.510 8.471 0.039 RESID 188 (K): N 120.040 120.040 119.402 0.638 RESID 188 (K): HA 4.240 4.240 4.009 0.231 RESID 188 (K): C 176.870 176.870 176.829 0.041 RESID 188 (K): CA 57.250 57.250 57.743 -0.493 RESID 188 (K): CB 32.550 32.550 32.271 0.279 RESID 188 (K): H 7.400 7.400 7.517 -0.117 RESID 199 (E): N 120.200 120.200 120.422 -0.222 RESID 199 (E): HA 4.320 4.320 3.932 0.388 RESID 199 (E): C 175.350 175.350 174.582 0.768 RESID 199 (E): CA 56.160 56.160 55.996 0.164 RESID 199 (E): CB 30.890 30.890 30.924 -0.034 RESID 199 (E): H 8.210 8.210 8.329 -0.119 RESID 200 (N): N 116.110 116.110 116.771 -0.661 RESID 200 (N): HA 4.490 4.490 4.424 0.066 RESID 200 (N): C 174.550 174.550 174.361 0.189 RESID 200 (N): CA 53.650 53.650 53.792 -0.142 RESID 200 (N): CB 37.650 37.650 37.729 -0.079 RESID 200 (N): H 8.550 8.550 8.274 0.276 RESID 201 (F): N 118.760 118.760 117.896 0.864 RESID 201 (F): HA 5.250 5.250 4.805 0.445 RESID 201 (F): C 176.890 176.890 176.863 0.027 RESID 201 (F): CA 56.260 56.260 56.948 -0.688 RESID 201 (F): CB 39.450 39.450 40.308 -0.858 RESID 201 (F): H 8.070 8.070 7.306 0.764 RESID 202 (T): N 114.850 114.850 115.235 -0.385 RESID 202 (T): HA 4.580 4.580 4.738 -0.158 RESID 202 (T): C 175.130 175.130 175.104 0.026 RESID 202 (T): CA 60.520 60.520 60.698 -0.178 RESID 202 (T): CB 71.820 71.820 71.100 0.720 RESID 202 (T): H 9.400 9.400 8.350 1.050 RESID 203 (E): N 119.840 119.840 120.427 -0.587 RESID 203 (E): HA 4.040 4.040 4.141 -0.101 RESID 203 (E): C 178.710 178.710 177.824 0.886 RESID 203 (E): CA 59.770 59.770 59.463 0.307 RESID 203 (E): CB 29.200 29.200 29.095 0.105 RESID 203 (E): H 9.020 9.020 8.965 0.055 RESID 204 (T): N 115.470 115.470 114.666 0.804 RESID 204 (T): HA 3.810 3.810 4.241 -0.431 RESID 204 (T): C 175.160 175.160 176.452 -1.292 RESID 204 (T): CA 66.190 66.190 65.022 1.168 RESID 204 (T): CB 68.840 68.840 68.718 0.122 RESID 204 (T): H 7.940 7.940 7.934 0.006 RESID 205 (D): N 119.510 119.510 122.990 -3.480 RESID 205 (D): HA 4.480 4.480 4.468 0.012 RESID 205 (D): C 177.520 177.520 178.390 -0.870 RESID 205 (D): CA 57.500 57.500 57.314 0.186 RESID 205 (D): CB 41.510 41.510 39.981 1.529 RESID 205 (D): H 7.560 7.560 8.639 -1.079 RESID 206 (I): N 119.500 119.500 119.771 -0.271 RESID 206 (I): HA 3.460 3.460 3.637 -0.177 RESID 206 (I): C 177.090 177.090 177.473 -0.383 RESID 206 (I): CA 64.570 64.570 64.808 -0.238 RESID 206 (I): CB 37.290 37.290 37.656 -0.366 RESID 206 (I): H 8.160 8.160 7.744 0.416 RESID 207 (K): N 119.160 119.160 120.500 -1.340 RESID 207 (K): HA 4.050 4.050 3.983 0.067 RESID 207 (K): C 179.780 179.780 179.041 0.739 RESID 207 (K): CA 59.090 59.090 59.789 -0.699 RESID 207 (K): CB 32.180 32.180 32.188 -0.008 RESID 207 (K): H 7.670 7.670 7.781 -0.111 RESID 208 (I): N 119.070 119.070 119.282 -0.212 RESID 208 (I): HA 3.760 3.760 3.891 -0.131 RESID 208 (I): C 177.870 177.870 177.685 0.185 RESID 208 (I): CA 63.980 63.980 63.936 0.044 RESID 208 (I): CB 37.780 37.780 38.267 -0.486 RESID 208 (I): H 7.690 7.690 7.591 0.099 RESID 209 (M): N 118.890 118.890 120.263 -1.373 RESID 209 (M): HA 3.760 3.760 3.471 0.289 RESID 209 (M): C 177.920 177.920 178.372 -0.452 RESID 209 (M): CA 59.020 59.020 58.728 0.292 RESID 209 (M): CB 32.990 32.990 31.737 1.253 RESID 209 (M): H 8.850 8.850 8.390 0.460 RESID 210 (E): N 117.940 117.940 118.204 -0.264 RESID 210 (E): HA 3.670 3.670 3.885 -0.215 RESID 210 (E): C 178.230 178.230 178.667 -0.437 RESID 210 (E): CA 60.740 60.740 59.871 0.869 RESID 210 (E): CB 28.930 28.930 29.592 -0.662 RESID 210 (E): H 8.540 8.540 8.370 0.170 RESID 211 (R): N 116.430 116.430 120.267 -3.837 RESID 211 (R): HA 4.200 4.200 4.030 0.170 RESID 211 (R): C 179.080 179.080 178.646 0.434 RESID 211 (R): CA 58.390 58.390 59.103 -0.713 RESID 211 (R): CB 30.430 30.430 29.676 0.754 RESID 211 (R): H 7.240 7.240 7.296 -0.056 RESID 212 (V): N 120.190 120.190 119.718 0.472 RESID 212 (V): HA 3.470 3.470 3.585 -0.115 RESID 212 (V): C 177.760 177.760 177.416 0.344 RESID 212 (V): CA 66.300 66.300 65.471 0.829 RESID 212 (V): CB 32.790 32.790 31.199 1.591 RESID 212 (V): H 8.050 8.050 8.023 0.027 RESID 213 (V): N 119.080 119.080 119.625 -0.545 RESID 213 (V): HA 3.680 3.680 3.526 0.154 RESID 213 (V): C 177.530 177.530 177.562 -0.032 RESID 213 (V): CA 65.980 65.980 66.837 -0.857 RESID 213 (V): CB 31.040 31.040 31.663 -0.622 RESID 213 (V): H 9.200 9.200 7.480 1.720 RESID 214 (E): N 120.860 120.860 120.309 0.551 RESID 214 (E): HA 3.550 3.550 3.847 -0.297 RESID 214 (E): C 177.540 177.540 178.682 -1.142 RESID 214 (E): CA 60.980 60.980 59.988 0.992 RESID 214 (E): CB 29.190 29.190 29.522 -0.332 RESID 214 (E): H 7.880 7.880 8.226 -0.346 RESID 215 (Q): N 114.450 114.450 117.763 -3.313 RESID 215 (Q): HA 3.960 3.960 4.049 -0.089 RESID 215 (Q): C 178.900 178.900 178.675 0.225 RESID 215 (Q): CA 58.610 58.610 58.492 0.118 RESID 215 (Q): CB 27.690 27.690 27.751 -0.061 RESID 215 (Q): H 7.060 7.060 8.346 -1.286 RESID 216 (M): N 119.440 119.440 117.959 1.481 RESID 216 (M): HA 4.140 4.140 4.273 -0.133 RESID 216 (M): C 178.310 178.310 178.003 0.307 RESID 216 (M): CA 59.710 59.710 58.431 1.278 RESID 216 (M): CB 34.550 34.550 32.400 2.150 RESID 216 (M): H 7.920 7.920 7.357 0.563 RESID 217 (C): N 118.970 118.970 117.460 1.510 RESID 217 (C): HA 4.380 4.380 4.233 0.147 RESID 217 (C): C 176.910 176.910 177.502 -0.592 RESID 217 (C): CA 59.860 59.860 62.194 -2.334 RESID 217 (C): CB 41.940 41.940 26.297 15.643 RESID 217 (C): H 9.240 9.240 7.970 1.270 RESID 218 (I): N 123.890 123.890 117.347 6.543 RESID 218 (I): HA 3.500 3.500 4.005 -0.505 RESID 218 (I): C 177.990 177.990 177.580 0.410 RESID 218 (I): CA 66.820 66.820 64.755 2.065 RESID 218 (I): CB 38.080 38.080 37.130 0.950 RESID 218 (I): H 8.310 8.310 7.948 0.362 RESID 219 (T): N 118.720 118.720 115.057 3.663 RESID 219 (T): HA 3.900 3.900 3.887 0.013 RESID 219 (T): C 176.710 176.710 176.799 -0.089 RESID 219 (T): CA 67.190 67.190 66.674 0.516 RESID 219 (T): CB 68.130 68.130 68.346 -0.215 RESID 219 (T): H 8.080 8.080 7.941 0.139 RESID 220 (Q): N 122.330 122.330 119.203 3.127 RESID 220 (Q): HA 3.620 3.620 4.087 -0.467 RESID 220 (Q): C 177.170 177.170 178.080 -0.910 RESID 220 (Q): CA 58.660 58.660 59.375 -0.715 RESID 220 (Q): CB 28.140 28.140 28.570 -0.430 RESID 220 (Q): H 8.750 8.750 7.580 1.170 RESID 221 (Y): N 120.710 120.710 121.753 -1.043 RESID 221 (Y): HA 2.880 2.880 4.218 -1.338 RESID 221 (Y): C 178.180 178.180 177.526 0.654 RESID 221 (Y): CA 62.050 62.050 60.806 1.244 RESID 221 (Y): CB 36.970 36.970 38.080 -1.110 RESID 221 (Y): H 8.610 8.610 7.547 1.063 RESID 222 (Q): N 120.070 120.070 117.340 2.730 RESID 222 (Q): HA 3.710 3.710 3.651 0.059 RESID 222 (Q): C 178.660 178.660 178.819 -0.159 RESID 222 (Q): CA 59.080 59.080 58.426 0.654 RESID 222 (Q): CB 27.470 27.470 27.653 -0.183 RESID 222 (Q): H 8.210 8.210 8.515 -0.305 RESID 223 (R): N 118.900 118.900 117.998 0.902 RESID 223 (R): HA 3.950 3.950 4.053 -0.103 RESID 223 (R): C 179.570 179.570 178.477 1.093 RESID 223 (R): CA 59.190 59.190 59.399 -0.209 RESID 223 (R): CB 30.440 30.440 30.309 0.131 RESID 223 (R): H 8.030 8.030 7.398 0.632 RESID 224 (E): N 117.480 117.480 118.732 -1.252 RESID 224 (E): HA 4.010 4.010 4.224 -0.214 RESID 224 (E): C 178.890 178.890 178.769 0.121 RESID 224 (E): CA 57.740 57.740 59.180 -1.440 RESID 224 (E): CB 29.890 29.890 29.434 0.456 RESID 224 (E): H 8.260 8.260 7.472 0.788 RESID 225 (S): N 114.930 114.930 116.023 -1.093 RESID 225 (S): HA 3.950 3.950 4.160 -0.210 RESID 225 (S): C 175.620 175.620 176.642 -1.022 RESID 225 (S): CA 61.020 61.020 62.220 -1.200 RESID 225 (S): CB 62.680 62.680 62.703 -0.023 RESID 225 (S): H 8.310 8.310 8.684 -0.374 RESID 226 (Q): N 120.300 120.300 120.598 -0.298 RESID 226 (Q): HA 4.120 4.120 3.977 0.143 RESID 226 (Q): C 177.260 177.260 178.276 -1.016 RESID 226 (Q): CA 57.910 57.910 58.301 -0.391 RESID 226 (Q): CB 28.280 28.280 28.086 0.194 RESID 226 (Q): H 7.620 7.620 7.727 -0.107 RESID 227 (A): N 120.920 120.920 122.416 -1.496 RESID 227 (A): HA 4.150 4.150 4.078 0.072 RESID 227 (A): C 178.710 178.710 179.434 -0.724 RESID 227 (A): CA 53.900 53.900 54.633 -0.733 RESID 227 (A): CB 18.480 18.480 18.265 0.215 RESID 227 (A): H 7.590 7.590 7.443 0.147 RESID 228 (Y): N 118.610 118.610 120.609 -1.999 RESID 228 (Y): HA 4.210 4.210 4.547 -0.337 RESID 228 (Y): C 176.800 176.800 177.431 -0.631 RESID 228 (Y): CA 59.850 59.850 60.581 -0.731 RESID 228 (Y): CB 38.680 38.680 38.466 0.214 RESID 228 (Y): H 7.920 7.920 8.298 -0.378 RESID 229 (Y): N 118.570 118.570 117.527 1.043 RESID 229 (Y): HA 4.360 4.360 3.943 0.417 RESID 229 (Y): C 176.350 176.350 176.875 -0.525 RESID 229 (Y): CA 59.010 59.010 60.642 -1.633 RESID 229 (Y): CB 38.220 38.220 38.826 -0.606 RESID 229 (Y): H 7.860 7.860 8.426 -0.566 RESID 230 (Q): N 119.850 119.850 117.951 1.899 RESID 230 (Q): HA 4.210 4.210 4.377 -0.167 RESID 230 (Q): C 176.050 176.050 175.886 0.164 RESID 230 (Q): CA 56.250 56.250 56.546 -0.296 RESID 230 (Q): CB 28.860 28.860 30.662 -1.802 RESID 230 (Q): H 7.920 7.920 7.512 0.408 RESID 231 (R): N 120.850 120.850 119.906 0.944 RESID 231 (R): HA 4.240 4.240 4.579 -0.339 RESID 231 (R): C 176.890 176.890 175.215 1.675 RESID 231 (R): CA 56.640 56.640 55.397 1.243 RESID 231 (R): CB 30.690 30.690 32.010 -1.320 RESID 231 (R): H 7.980 7.980 8.101 -0.121 RESID 232 (G): N 109.450 109.450 108.922 0.528 RESID 232 (G): C 173.560 173.560 173.291 0.269 RESID 232 (G): CA 45.140 45.140 45.063 0.077 RESID 232 (G): H 8.250 8.250 8.544 -0.294 RESID 233 (A): N 124.050 124.050 124.638 -0.588 RESID 233 (A): HA 4.340 4.340 4.638 -0.298 RESID 233 (A): C 176.870 176.870 177.490 -0.620 RESID 233 (A): CA 52.390 52.390 51.830 0.560 RESID 233 (A): CB 19.440 19.440 20.048 -0.608 RESID 233 (A): H 8.080 8.080 8.378 -0.298 N HA C CA CB H RESID 94 (L): 3.230 -0.606 1.126 0.653 -1.491 -0.134 RESID 95 (V): 2.545 -0.051 ----- -0.195 0.144 -0.288 RESID 96 (P): ----- -0.191 0.023 0.464 -0.344 ----- RESID 97 (R): 2.165 0.093 0.404 -0.208 0.498 -0.001 RESID 98 (G): 1.025 ----- 0.866 0.786 ----- -0.064 RESID 99 (S): -1.392 -0.399 0.806 0.552 -0.752 -0.313 RESID 100 (H): -1.798 -0.524 0.255 0.397 -2.196 0.099 RESID 101 (M): 1.959 -0.195 0.546 0.980 -2.570 -0.168 RESID 102 (S): -0.048 -0.157 0.857 0.319 1.067 -0.090 RESID 103 (N): -3.515 -0.313 0.544 -0.105 -1.371 0.330 RESID 104 (K): -0.561 -0.222 ----- -0.081 0.217 -0.136 RESID 105 (P): ----- -0.003 0.062 -0.991 0.175 ----- RESID 106 (S): -0.172 0.077 0.406 -0.637 0.193 0.449 RESID 107 (K): -1.224 -0.011 ----- 1.170 -0.461 -0.064 RESID 108 (P): ----- -0.099 -0.163 0.304 -0.236 ----- RESID 109 (K): 1.466 0.104 -0.032 -0.294 0.054 0.159 RESID 110 (T): 0.414 0.012 -0.709 -0.744 0.966 -0.123 RESID 111 (N): -2.701 0.132 -1.004 -0.741 0.139 -0.008 RESID 112 (M): 7.311 0.323 0.462 -1.134 2.464 0.576 RESID 113 (K): 2.410 -0.226 0.099 0.799 1.190 0.106 RESID 114 (H): 6.391 0.437 0.010 -0.830 2.535 0.318 RESID 115 (V): 3.893 0.347 -0.050 -2.029 0.909 0.029 RESID 116 (A): -0.311 -0.343 1.686 0.776 -1.956 0.187 RESID 117 (G): 0.508 ----- 1.108 -0.260 ----- 0.108 RESID 118 (A): 1.641 -1.138 0.453 0.542 -1.873 -2.129 RESID 119 (A): 0.742 -1.041 0.926 0.354 -1.563 -2.292 RESID 120 (A): 0.872 -0.455 1.346 0.188 -0.669 -0.193 RESID 121 (A): 0.466 -0.488 1.914 0.248 -0.665 -0.203 RESID 122 (G): -0.085 ----- 0.025 -0.535 ----- -0.159 RESID 123 (A): -2.376 -0.257 0.575 0.292 -0.370 -0.066 RESID 124 (V): -1.465 -0.278 1.258 0.542 -1.361 -0.095 RESID 125 (V): -1.907 -0.249 0.679 0.363 1.125 -0.203 RESID 126 (G): -1.885 ----- 0.699 -0.314 ----- -0.219 RESID 127 (G): -1.516 ----- 0.220 -0.719 ----- 0.064 RESID 128 (L): 0.755 -0.258 1.322 -0.352 -1.454 -0.089 RESID 129 (G): 2.120 ----- 0.080 0.955 ----- -0.065 RESID 130 (G): 0.667 ----- 0.417 0.310 ----- 0.118 RESID 131 (Y): -0.111 -0.142 0.923 1.707 -1.106 0.141 RESID 132 (M): -0.834 -0.238 -1.784 -0.723 0.284 0.780 RESID 133 (L): -7.964 -0.195 1.658 -0.559 1.567 -0.426 RESID 134 (G): -0.041 ----- -1.205 -0.181 ----- 0.905 RESID 135 (S): -1.432 -0.063 1.504 1.592 -2.182 0.284 RESID 136 (V): 0.275 0.209 0.368 0.286 0.545 0.140 RESID 137 (M): -1.794 0.149 -0.343 -1.209 2.116 0.589 RESID 138 (S): 0.687 -0.094 0.520 0.299 -0.960 -0.060 RESID 139 (R): 1.044 -0.385 ----- 1.484 ----- 0.068 RESID 140 (P): ----- -0.126 -0.396 0.097 -0.194 ----- RESID 141 (L): 6.261 0.096 -1.014 -1.206 -1.543 0.577 RESID 142 (I): 3.986 -0.173 -1.013 -0.662 -0.010 -0.817 RESID 143 (H): -1.114 0.434 0.181 -2.237 0.033 -0.070 RESID 144 (F): 1.610 -0.413 0.377 2.648 0.120 1.996 RESID 145 (G): 1.826 ----- -1.019 0.677 ----- 0.548 RESID 146 (N): -3.338 -0.218 -0.527 1.195 0.924 -0.740 RESID 147 (D): 2.088 -0.085 -0.384 0.656 0.371 0.081 RESID 148 (Y): -2.128 -0.014 0.205 0.131 -0.778 0.110 RESID 149 (E): 2.125 -0.311 -1.246 -0.066 0.661 -0.652 RESID 150 (D): -2.070 -0.236 0.605 0.520 -0.086 0.372 RESID 151 (R): -0.160 -0.053 -0.721 0.420 0.185 -0.153 RESID 152 (Y): -1.006 0.028 1.896 -0.022 0.418 0.103 RESID 153 (Y): 0.071 0.122 -0.745 0.157 -0.264 1.092 RESID 154 (R): -1.154 -0.027 0.878 0.945 -0.422 -0.206 RESID 155 (E): 0.104 -0.287 0.681 0.364 -0.195 0.249 RESID 156 (N): -2.343 -0.131 -1.039 0.883 2.282 0.106 RESID 157 (M): 1.758 -0.795 -0.752 1.730 0.307 0.078 RESID 158 (Y): -3.352 -0.051 -0.141 -0.064 -1.264 -0.547 RESID 159 (R): 0.991 0.102 1.356 0.680 1.873 0.517 RESID 160 (Y): -0.653 0.201 ----- -0.616 -4.385 0.103 RESID 161 (P): ----- -0.070 -0.430 1.034 -0.693 ----- RESID 162 (N): -0.343 0.006 -2.491 -2.062 -1.790 -0.102 RESID 163 (Q): -5.931 0.073 0.032 -0.992 3.390 -0.532 RESID 164 (V): -1.047 0.397 0.059 -1.476 -0.831 0.689 RESID 165 (Y): -1.757 0.592 -0.277 -0.017 1.865 -0.449 RESID 166 (Y): -8.039 -0.429 ----- 0.799 -0.664 0.211 RESID 167 (R): ----- 0.055 ----- 0.616 -1.634 ----- RESID 168 (P): ----- 0.379 1.261 1.102 0.454 ----- RESID 169 (V): -3.595 0.704 ----- 2.281 0.771 0.333 RESID 170 (D): ----- ----- -2.886 -1.181 -1.243 ----- RESID 171 (Q): 1.473 0.327 ----- -1.018 ----- 0.650 RESID 173 (S): ----- 0.036 ----- 0.825 -1.381 ----- RESID 174 (N): ----- 0.013 -2.587 -1.250 0.838 ----- RESID 175 (Q): 0.661 ----- -0.790 -0.248 ----- -0.231 RESID 176 (N): 0.153 -0.143 0.843 1.189 -0.084 -0.194 RESID 177 (N): 0.713 0.171 ----- -0.776 -0.295 0.338 RESID 178 (F): ----- ----- 0.284 0.760 ----- ----- RESID 179 (V): -0.206 0.391 -0.955 1.607 0.934 2.251 RESID 180 (H): -2.073 0.041 -0.245 -0.707 -1.815 0.014 RESID 181 (D): -1.404 0.105 -2.069 -0.611 -0.095 -0.290 RESID 182 (C): -0.219 0.187 0.425 -3.432 14.349 -0.509 RESID 183 (V): 5.930 -0.148 -1.165 0.736 0.939 1.904 RESID 184 (N): -2.495 -0.076 -0.149 0.051 0.152 0.204 RESID 185 (I): -3.606 -0.059 -0.147 -1.559 0.692 -0.097 RESID 186 (T): 1.442 -0.063 -0.473 1.237 -0.594 0.240 RESID 187 (V): -1.530 -0.158 -0.863 -0.536 0.168 0.039 RESID 188 (K): 0.638 0.231 0.041 -0.493 0.279 -0.117 RESID 199 (E): -0.222 0.388 0.768 0.164 -0.034 -0.119 RESID 200 (N): -0.661 0.066 0.189 -0.142 -0.079 0.276 RESID 201 (F): 0.864 0.445 0.027 -0.688 -0.858 0.764 RESID 202 (T): -0.385 -0.158 0.026 -0.178 0.720 1.050 RESID 203 (E): -0.587 -0.101 0.886 0.307 0.105 0.055 RESID 204 (T): 0.804 -0.431 -1.292 1.168 0.122 0.006 RESID 205 (D): -3.480 0.012 -0.870 0.186 1.529 -1.079 RESID 206 (I): -0.271 -0.177 -0.383 -0.238 -0.366 0.416 RESID 207 (K): -1.340 0.067 0.739 -0.699 -0.008 -0.111 RESID 208 (I): -0.212 -0.131 0.185 0.044 -0.486 0.099 RESID 209 (M): -1.373 0.289 -0.452 0.292 1.253 0.460 RESID 210 (E): -0.264 -0.215 -0.437 0.869 -0.662 0.170 RESID 211 (R): -3.837 0.170 0.434 -0.713 0.754 -0.056 RESID 212 (V): 0.472 -0.115 0.344 0.829 1.591 0.027 RESID 213 (V): -0.545 0.154 -0.032 -0.857 -0.622 1.720 RESID 214 (E): 0.551 -0.297 -1.142 0.992 -0.332 -0.346 RESID 215 (Q): -3.313 -0.089 0.225 0.118 -0.061 -1.286 RESID 216 (M): 1.481 -0.133 0.307 1.278 2.150 0.563 RESID 217 (C): 1.510 0.147 -0.592 -2.334 15.643 1.270 RESID 218 (I): 6.543 -0.505 0.410 2.065 0.950 0.362 RESID 219 (T): 3.663 0.013 -0.089 0.516 -0.215 0.139 RESID 220 (Q): 3.127 -0.467 -0.910 -0.715 -0.430 1.170 RESID 221 (Y): -1.043 -1.338 0.654 1.244 -1.110 1.063 RESID 222 (Q): 2.730 0.059 -0.159 0.654 -0.183 -0.305 RESID 223 (R): 0.902 -0.103 1.093 -0.209 0.131 0.632 RESID 224 (E): -1.252 -0.214 0.121 -1.440 0.456 0.788 RESID 225 (S): -1.093 -0.210 -1.022 -1.200 -0.023 -0.374 RESID 226 (Q): -0.298 0.143 -1.016 -0.391 0.194 -0.107 RESID 227 (A): -1.496 0.072 -0.724 -0.733 0.215 0.147 RESID 228 (Y): -1.999 -0.337 -0.631 -0.731 0.214 -0.378 RESID 229 (Y): 1.043 0.417 -0.525 -1.633 -0.606 -0.566 RESID 230 (Q): 1.899 -0.167 0.164 -0.296 -1.802 0.408 RESID 231 (R): 0.944 -0.339 1.675 1.243 -1.320 -0.121 RESID 232 (G): 0.528 ----- 0.269 0.077 ----- -0.294 RESID 233 (A): -0.588 -0.298 -0.620 0.560 -0.608 -0.298 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 119 Average Difference: 0.053 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 138 Average Difference: 0.085 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 119 Average Difference: -0.019 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 130 Average Difference: -0.039 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 2.294 ppm Count: 115 Average Difference: -0.179 +/- 2.297 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 119 Average Difference: -0.094 +/- 0.626 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 111.847 -1.337 RESID 93 (G): C 173.680 173.680 173.740 -0.060 RESID 93 (G): CA 45.150 45.150 45.310 -0.161 RESID 93 (G): H 8.410 8.410 8.359 0.051 RESID 94 (L): N 121.790 121.790 123.920 -2.130 RESID 94 (L): HA 4.360 4.360 4.281 0.079 RESID 94 (L): C 177.120 177.120 176.564 0.556 RESID 94 (L): CA 54.970 54.970 55.057 -0.087 RESID 94 (L): CB 42.380 42.380 41.225 1.155 RESID 94 (L): H 8.100 8.100 8.303 -0.203 RESID 95 (V): N 123.550 123.550 129.042 -5.492 RESID 95 (V): HA 4.380 4.380 4.474 -0.094 RESID 95 (V): CA 59.800 59.800 58.527 1.273 RESID 95 (V): CB 32.550 32.550 33.103 -0.553 RESID 95 (V): H 8.200 8.200 8.244 -0.044 RESID 96 (P): HA 4.390 4.390 4.575 -0.185 RESID 96 (P): C 176.840 176.840 176.742 0.098 RESID 96 (P): CA 63.040 63.040 62.751 0.289 RESID 96 (P): CB 32.080 32.080 31.760 0.320 RESID 97 (R): N 122.000 122.000 123.483 -1.483 RESID 97 (R): HA 4.300 4.300 4.480 -0.180 RESID 97 (R): C 176.970 176.970 176.673 0.297 RESID 97 (R): CA 56.300 56.300 55.824 0.476 RESID 97 (R): CB 30.810 30.810 31.346 -0.536 RESID 97 (R): H 8.490 8.490 8.422 0.068 RESID 98 (G): N 110.160 110.160 108.995 1.165 RESID 98 (G): C 173.990 173.990 173.987 0.003 RESID 98 (G): CA 45.140 45.140 44.775 0.365 RESID 98 (G): H 8.460 8.460 8.374 0.086 RESID 99 (S): N 115.360 115.360 117.790 -2.430 RESID 99 (S): HA 4.420 4.420 4.363 0.057 RESID 99 (S): C 174.380 174.380 174.900 -0.520 RESID 99 (S): CA 58.240 58.240 57.934 0.305 RESID 99 (S): CB 63.840 63.840 63.879 -0.039 RESID 99 (S): H 8.220 8.220 8.303 -0.083 RESID 100 (H): N 120.670 120.670 120.845 -0.175 RESID 100 (H): HA 4.700 4.700 4.645 0.055 RESID 100 (H): C 174.540 174.540 174.353 0.187 RESID 100 (H): CA 55.590 55.590 56.315 -0.725 RESID 100 (H): CB 29.370 29.370 27.709 1.661 RESID 100 (H): H 8.580 8.580 8.639 -0.059 RESID 101 (M): N 121.760 121.760 122.047 -0.287 RESID 101 (M): HA 4.480 4.480 4.879 -0.399 RESID 101 (M): C 175.990 175.990 175.133 0.857 RESID 101 (M): CA 55.430 55.430 54.728 0.702 RESID 101 (M): CB 32.880 32.880 35.526 -2.646 RESID 101 (M): H 8.360 8.360 7.993 0.367 RESID 102 (S): N 117.190 117.190 114.904 2.286 RESID 102 (S): HA 4.470 4.470 4.826 -0.356 RESID 102 (S): C 174.070 174.070 172.508 1.562 RESID 102 (S): CA 58.140 58.140 57.409 0.731 RESID 102 (S): CB 63.790 63.790 64.688 -0.898 RESID 102 (S): H 8.400 8.400 9.012 -0.612 RESID 103 (N): N 121.100 121.100 118.139 2.961 RESID 103 (N): HA 4.710 4.710 5.375 -0.665 RESID 103 (N): C 174.720 174.720 173.435 1.285 RESID 103 (N): CA 53.020 53.020 52.314 0.706 RESID 103 (N): CB 38.900 38.900 40.417 -1.517 RESID 103 (N): H 8.460 8.460 8.818 -0.358 RESID 104 (K): N 122.740 122.740 118.255 4.485 RESID 104 (K): HA 4.590 4.590 4.759 -0.169 RESID 104 (K): CA 54.190 54.190 54.799 -0.609 RESID 104 (K): CB 32.540 32.540 34.128 -1.588 RESID 104 (K): H 8.270 8.270 8.626 -0.356 RESID 105 (P): HA 4.450 4.450 4.363 0.087 RESID 105 (P): C 176.860 176.860 176.502 0.358 RESID 105 (P): CA 63.010 63.010 63.426 -0.416 RESID 105 (P): CB 32.130 32.130 32.143 -0.013 RESID 106 (S): N 116.950 116.950 114.633 2.317 RESID 106 (S): HA 4.440 4.440 4.368 0.072 RESID 106 (S): C 174.080 174.080 173.722 0.358 RESID 106 (S): CA 58.060 58.060 58.291 -0.231 RESID 106 (S): CB 63.990 63.990 63.733 0.257 RESID 106 (S): H 8.460 8.460 7.929 0.531 RESID 107 (K): N 124.140 124.140 125.226 -1.086 RESID 107 (K): HA 4.610 4.610 4.570 0.040 RESID 107 (K): CA 54.190 54.190 54.556 -0.366 RESID 107 (K): CB 32.590 32.590 32.975 -0.385 RESID 107 (K): H 8.350 8.350 8.315 0.035 RESID 108 (P): HA 4.410 4.410 4.510 -0.100 RESID 108 (P): C 176.770 176.770 176.152 0.618 RESID 108 (P): CA 62.960 62.960 62.806 0.154 RESID 108 (P): CB 32.180 32.180 32.306 -0.126 RESID 109 (K): N 121.980 121.980 122.538 -0.558 RESID 109 (K): HA 4.330 4.330 4.546 -0.216 RESID 109 (K): C 176.780 176.780 176.154 0.626 RESID 109 (K): CA 56.350 56.350 55.666 0.684 RESID 109 (K): CB 32.940 32.940 33.377 -0.437 RESID 109 (K): H 8.520 8.520 8.185 0.335 RESID 110 (T): N 115.200 115.200 117.446 -2.246 RESID 110 (T): HA 4.330 4.330 4.442 -0.112 RESID 110 (T): C 173.910 173.910 175.498 -1.588 RESID 110 (T): CA 61.620 61.620 61.841 -0.221 RESID 110 (T): CB 69.940 69.940 69.805 0.135 RESID 110 (T): H 8.140 8.140 8.443 -0.303 RESID 111 (N): N 121.260 121.260 121.643 -0.383 RESID 111 (N): HA 4.710 4.710 4.870 -0.160 RESID 111 (N): C 174.990 174.990 174.320 0.670 RESID 111 (N): CA 53.050 53.050 52.878 0.172 RESID 111 (N): CB 38.680 38.680 38.058 0.622 RESID 111 (N): H 8.550 8.550 8.627 -0.077 RESID 112 (M): N 121.220 121.220 120.631 0.589 RESID 112 (M): HA 4.430 4.430 4.609 -0.179 RESID 112 (M): C 175.960 175.960 175.665 0.295 RESID 112 (M): CA 55.430 55.430 55.319 0.112 RESID 112 (M): CB 32.810 32.810 33.958 -1.147 RESID 112 (M): H 8.340 8.340 7.594 0.746 RESID 113 (K): N 122.300 122.300 123.811 -1.511 RESID 113 (K): HA 4.240 4.240 4.611 -0.371 RESID 113 (K): C 176.120 176.120 175.498 0.622 RESID 113 (K): CA 56.350 56.350 55.866 0.484 RESID 113 (K): CB 33.020 33.020 33.197 -0.177 RESID 113 (K): H 8.310 8.310 8.548 -0.238 RESID 114 (H): N 120.480 120.480 125.744 -5.264 RESID 114 (H): HA 4.680 4.680 4.529 0.151 RESID 114 (H): C 174.320 174.320 175.151 -0.831 RESID 114 (H): CA 55.400 55.400 56.252 -0.852 RESID 114 (H): CB 29.420 29.420 29.218 0.202 RESID 114 (H): H 8.500 8.500 8.682 -0.182 RESID 115 (V): N 122.560 122.560 125.273 -2.713 RESID 115 (V): HA 4.090 4.090 4.287 -0.197 RESID 115 (V): C 175.460 175.460 175.046 0.414 RESID 115 (V): CA 61.980 61.980 61.597 0.383 RESID 115 (V): CB 32.860 32.860 33.588 -0.728 RESID 115 (V): H 8.160 8.160 7.962 0.198 RESID 116 (A): N 128.130 128.130 128.512 -0.382 RESID 116 (A): HA 4.290 4.290 4.706 -0.416 RESID 116 (A): C 178.010 178.010 176.669 1.341 RESID 116 (A): CA 52.590 52.590 51.892 0.699 RESID 116 (A): CB 19.220 19.220 20.326 -1.106 RESID 116 (A): H 8.460 8.460 8.240 0.220 RESID 117 (G): N 108.640 108.640 107.702 0.938 RESID 117 (G): C 173.850 173.850 173.762 0.088 RESID 117 (G): CA 45.120 45.120 44.930 0.190 RESID 117 (G): H 8.380 8.380 9.450 -1.070 RESID 118 (A): N 123.750 123.750 121.019 2.731 RESID 118 (A): HA 4.280 4.280 5.316 -1.036 RESID 118 (A): C 177.620 177.620 176.725 0.895 RESID 118 (A): CA 52.460 52.460 51.920 0.540 RESID 118 (A): CB 19.280 19.280 21.057 -1.777 RESID 118 (A): H 8.140 8.140 10.004 -1.863 RESID 119 (A): N 123.160 123.160 122.583 0.577 RESID 119 (A): HA 4.280 4.280 5.261 -0.981 RESID 119 (A): C 177.550 177.550 176.604 0.946 RESID 119 (A): CA 52.430 52.430 52.239 0.191 RESID 119 (A): CB 19.050 19.050 20.447 -1.397 RESID 119 (A): H 8.290 8.290 10.491 -2.201 RESID 120 (A): N 123.190 123.190 122.883 0.307 RESID 120 (A): HA 4.270 4.270 5.387 -1.117 RESID 120 (A): C 177.490 177.490 176.816 0.674 RESID 120 (A): CA 52.340 52.340 52.164 0.176 RESID 120 (A): CB 19.140 19.140 20.503 -1.363 RESID 120 (A): H 8.190 8.190 10.688 -2.498 RESID 121 (A): N 123.140 123.140 122.639 0.501 RESID 121 (A): HA 4.270 4.270 5.346 -1.076 RESID 121 (A): C 178.170 178.170 177.304 0.866 RESID 121 (A): CA 52.630 52.630 52.170 0.460 RESID 121 (A): CB 19.050 19.050 20.124 -1.074 RESID 121 (A): H 8.220 8.220 10.817 -2.597 RESID 122 (G): N 107.870 107.870 107.308 0.562 RESID 122 (G): C 173.660 173.660 173.742 -0.082 RESID 122 (G): CA 45.130 45.130 45.519 -0.389 RESID 122 (G): H 8.290 8.290 10.296 -2.006 RESID 123 (A): N 123.440 123.440 122.372 1.068 RESID 123 (A): HA 4.340 4.340 4.786 -0.446 RESID 123 (A): C 177.530 177.530 176.293 1.237 RESID 123 (A): CA 52.300 52.300 51.854 0.446 RESID 123 (A): CB 19.440 19.440 20.994 -1.554 RESID 123 (A): H 8.050 8.050 8.165 -0.115 RESID 124 (V): N 119.580 119.580 121.601 -2.021 RESID 124 (V): HA 4.110 4.110 4.556 -0.446 RESID 124 (V): C 176.310 176.310 174.675 1.635 RESID 124 (V): CA 62.180 62.180 61.977 0.203 RESID 124 (V): CB 32.740 32.740 33.928 -1.188 RESID 124 (V): H 8.120 8.120 8.208 -0.088 RESID 125 (V): N 124.550 124.550 125.130 -0.580 RESID 125 (V): HA 4.090 4.090 4.436 -0.346 RESID 125 (V): C 176.620 176.620 175.658 0.962 RESID 125 (V): CA 62.410 62.410 62.154 0.256 RESID 125 (V): CB 32.650 32.650 32.666 -0.016 RESID 125 (V): H 8.260 8.260 8.382 -0.122 RESID 126 (G): N 113.040 113.040 116.550 -3.510 RESID 126 (G): C 174.620 174.620 173.833 0.787 RESID 126 (G): CA 45.260 45.260 45.015 0.245 RESID 126 (G): H 8.550 8.550 8.601 -0.051 RESID 127 (G): N 108.320 108.320 108.573 -0.253 RESID 127 (G): C 174.310 174.310 175.108 -0.798 RESID 127 (G): CA 45.290 45.290 44.973 0.317 RESID 127 (G): H 8.240 8.240 7.832 0.408 RESID 128 (L): N 121.600 121.600 123.016 -1.416 RESID 128 (L): HA 4.330 4.330 4.345 -0.015 RESID 128 (L): C 177.960 177.960 178.262 -0.302 RESID 128 (L): CA 55.000 55.000 55.550 -0.550 RESID 128 (L): CB 42.370 42.370 42.172 0.198 RESID 128 (L): H 8.220 8.220 8.227 -0.007 RESID 129 (G): N 109.570 109.570 106.054 3.516 RESID 129 (G): C 174.680 174.680 174.869 -0.189 RESID 129 (G): CA 46.070 46.070 45.680 0.390 RESID 129 (G): H 8.490 8.490 8.350 0.140 RESID 130 (G): N 108.930 108.930 107.573 1.357 RESID 130 (G): C 173.790 173.790 174.188 -0.398 RESID 130 (G): CA 45.090 45.090 44.771 0.319 RESID 130 (G): H 8.310 8.310 8.050 0.260 RESID 131 (Y): N 117.690 117.690 119.456 -1.766 RESID 131 (Y): HA 4.460 4.460 4.576 -0.116 RESID 131 (Y): C 175.500 175.500 175.572 -0.072 RESID 131 (Y): CA 57.990 57.990 57.596 0.394 RESID 131 (Y): CB 39.980 39.980 39.594 0.386 RESID 131 (Y): H 7.770 7.770 7.989 -0.219 RESID 132 (M): N 120.920 120.920 122.302 -1.382 RESID 132 (M): HA 4.520 4.520 4.614 -0.094 RESID 132 (M): C 172.910 172.910 174.544 -1.634 RESID 132 (M): CA 53.730 53.730 54.855 -1.125 RESID 132 (M): CB 34.590 34.590 33.084 1.506 RESID 132 (M): H 9.060 9.060 8.301 0.759 RESID 133 (L): N 121.230 121.230 128.420 -7.190 RESID 133 (L): HA 4.490 4.490 4.829 -0.339 RESID 133 (L): C 178.220 178.220 176.293 1.927 RESID 133 (L): CA 53.370 53.370 54.153 -0.783 RESID 133 (L): CB 43.570 43.570 42.938 0.632 RESID 133 (L): H 8.070 8.070 8.520 -0.450 RESID 134 (G): N 114.740 114.740 115.004 -0.264 RESID 134 (G): C 172.560 172.560 173.456 -0.896 RESID 134 (G): CA 44.970 44.970 44.903 0.067 RESID 134 (G): H 9.330 9.330 9.109 0.221 RESID 135 (S): N 112.910 112.910 114.280 -1.370 RESID 135 (S): HA 4.470 4.470 4.549 -0.079 RESID 135 (S): C 175.420 175.420 173.685 1.735 RESID 135 (S): CA 58.410 58.410 57.036 1.374 RESID 135 (S): CB 63.990 63.990 66.102 -2.112 RESID 135 (S): H 8.320 8.320 8.142 0.178 RESID 136 (V): N 121.940 121.940 121.813 0.127 RESID 136 (V): HA 4.060 4.060 3.848 0.212 RESID 136 (V): C 175.950 175.950 175.915 0.035 RESID 136 (V): CA 63.900 63.900 64.333 -0.433 RESID 136 (V): CB 32.160 32.160 31.790 0.370 RESID 136 (V): H 8.490 8.490 8.374 0.116 RESID 137 (M): N 125.490 125.490 127.670 -2.180 RESID 137 (M): HA 4.800 4.800 4.825 -0.025 RESID 137 (M): C 175.290 175.290 175.199 0.091 RESID 137 (M): CA 53.640 53.640 52.527 1.113 RESID 137 (M): CB 36.990 36.990 35.117 1.873 RESID 137 (M): H 8.840 8.840 8.171 0.669 RESID 138 (S): N 116.140 116.140 116.656 -0.516 RESID 138 (S): HA 4.330 4.330 4.531 -0.201 RESID 138 (S): C 174.340 174.340 173.833 0.507 RESID 138 (S): CA 58.700 58.700 58.117 0.583 RESID 138 (S): CB 63.090 63.090 63.691 -0.601 RESID 138 (S): H 8.410 8.410 8.456 -0.046 RESID 139 (R): N 125.960 125.960 122.707 3.253 RESID 139 (R): HA 4.420 4.420 4.751 -0.331 RESID 139 (R): CA 54.950 54.950 53.090 1.860 RESID 139 (R): H 8.630 8.630 8.433 0.197 RESID 140 (P): HA 4.370 4.370 4.394 -0.024 RESID 140 (P): C 176.060 176.060 176.537 -0.477 RESID 140 (P): CA 62.450 62.450 62.418 0.032 RESID 140 (P): CB 32.250 32.250 32.409 -0.159 RESID 141 (L): N 125.110 125.110 120.982 4.128 RESID 141 (L): HA 4.570 4.570 4.385 0.185 RESID 141 (L): C 175.950 175.950 177.261 -1.311 RESID 141 (L): CA 54.370 54.370 55.255 -0.885 RESID 141 (L): CB 40.290 40.290 42.030 -1.740 RESID 141 (L): H 8.660 8.660 8.139 0.521 RESID 142 (I): N 122.550 122.550 121.689 0.861 RESID 142 (I): HA 3.960 3.960 4.037 -0.077 RESID 142 (I): C 173.690 173.690 174.399 -0.709 RESID 142 (I): CA 59.170 59.170 59.707 -0.537 RESID 142 (I): CB 39.730 39.730 39.453 0.277 RESID 142 (I): H 7.080 7.080 8.256 -1.176 RESID 143 (H): N 122.200 122.200 124.206 -2.006 RESID 143 (H): HA 4.900 4.900 4.494 0.406 RESID 143 (H): C 174.570 174.570 174.578 -0.008 RESID 143 (H): CA 54.120 54.120 55.869 -1.749 RESID 143 (H): CB 29.190 29.190 29.132 0.058 RESID 143 (H): H 8.320 8.320 8.419 -0.099 RESID 144 (F): N 125.520 125.520 123.158 2.362 RESID 144 (F): HA 4.190 4.190 4.564 -0.374 RESID 144 (F): C 176.970 176.970 176.793 0.177 RESID 144 (F): CA 59.940 59.940 57.831 2.110 RESID 144 (F): CB 40.040 40.040 39.800 0.240 RESID 144 (F): H 10.200 10.200 7.997 2.203 RESID 145 (G): N 108.640 108.640 107.348 1.292 RESID 145 (G): C 173.200 173.200 173.556 -0.356 RESID 145 (G): CA 45.660 45.660 44.712 0.948 RESID 145 (G): H 9.010 9.010 8.666 0.344 RESID 146 (N): N 114.690 114.690 119.688 -4.998 RESID 146 (N): HA 4.860 4.860 5.138 -0.278 RESID 146 (N): C 174.220 174.220 175.245 -1.025 RESID 146 (N): CA 52.540 52.540 52.140 0.400 RESID 146 (N): CB 41.480 41.480 40.253 1.227 RESID 146 (N): H 7.290 7.290 8.051 -0.761 RESID 147 (D): N 123.680 123.680 127.107 -3.427 RESID 147 (D): HA 4.420 4.420 4.350 0.070 RESID 147 (D): C 177.620 177.620 177.398 0.222 RESID 147 (D): CA 57.750 57.750 57.405 0.345 RESID 147 (D): CB 41.050 41.050 40.305 0.745 RESID 147 (D): H 8.970 8.970 9.004 -0.034 RESID 148 (Y): N 119.920 119.920 120.596 -0.676 RESID 148 (Y): HA 4.210 4.210 4.070 0.140 RESID 148 (Y): C 177.990 177.990 177.837 0.153 RESID 148 (Y): CA 61.630 61.630 62.428 -0.798 RESID 148 (Y): CB 37.570 37.570 38.667 -1.097 RESID 148 (Y): H 8.350 8.350 8.009 0.341 RESID 149 (E): N 119.510 119.510 117.848 1.662 RESID 149 (E): HA 3.520 3.520 3.977 -0.457 RESID 149 (E): C 177.750 177.750 179.361 -1.611 RESID 149 (E): CA 59.780 59.780 59.739 0.041 RESID 149 (E): CB 29.370 29.370 28.986 0.384 RESID 149 (E): H 8.240 8.240 8.661 -0.421 RESID 150 (D): N 117.840 117.840 121.000 -3.160 RESID 150 (D): HA 4.650 4.650 4.926 -0.276 RESID 150 (D): C 178.970 178.970 178.658 0.312 RESID 150 (D): CA 58.630 58.630 56.990 1.640 RESID 150 (D): CB 41.040 41.040 40.993 0.047 RESID 150 (D): H 7.980 7.980 8.306 -0.326 RESID 151 (R): N 119.690 119.690 119.181 0.509 RESID 151 (R): HA 3.980 3.980 4.136 -0.156 RESID 151 (R): C 177.590 177.590 178.736 -1.146 RESID 151 (R): CA 59.510 59.510 58.888 0.622 RESID 151 (R): CB 29.870 29.870 30.415 -0.545 RESID 151 (R): H 8.110 8.110 8.392 -0.282 RESID 152 (Y): N 121.040 121.040 122.235 -1.195 RESID 152 (Y): HA 3.850 3.850 3.982 -0.132 RESID 152 (Y): C 179.570 179.570 177.396 2.174 RESID 152 (Y): CA 61.980 61.980 61.563 0.417 RESID 152 (Y): CB 38.480 38.480 38.333 0.147 RESID 152 (Y): H 8.420 8.420 8.337 0.083 RESID 153 (Y): N 119.300 119.300 119.350 -0.050 RESID 153 (Y): HA 4.260 4.260 4.231 0.029 RESID 153 (Y): C 176.530 176.530 178.137 -1.607 RESID 153 (Y): CA 61.260 61.260 61.154 0.106 RESID 153 (Y): CB 38.490 38.490 38.683 -0.193 RESID 153 (Y): H 8.820 8.820 7.889 0.931 RESID 154 (R): N 116.710 116.710 118.752 -2.042 RESID 154 (R): HA 3.710 3.710 3.739 -0.029 RESID 154 (R): C 179.210 179.210 178.146 1.064 RESID 154 (R): CA 59.760 59.760 58.996 0.764 RESID 154 (R): CB 29.640 29.640 30.022 -0.382 RESID 154 (R): H 7.700 7.700 7.702 -0.002 RESID 155 (E): N 115.840 115.840 116.179 -0.339 RESID 155 (E): HA 4.080 4.080 4.315 -0.235 RESID 155 (E): C 177.470 177.470 176.950 0.520 RESID 155 (E): CA 57.960 57.960 57.821 0.139 RESID 155 (E): CB 29.970 29.970 30.080 -0.110 RESID 155 (E): H 8.050 8.050 7.640 0.410 RESID 156 (N): N 115.060 115.060 117.019 -1.959 RESID 156 (N): HA 4.610 4.610 4.713 -0.103 RESID 156 (N): C 174.980 174.980 175.996 -1.016 RESID 156 (N): CA 54.290 54.290 53.492 0.798 RESID 156 (N): CB 40.820 40.820 38.572 2.248 RESID 156 (N): H 7.540 7.540 7.473 0.067 RESID 157 (M): N 119.300 119.300 117.547 1.753 RESID 157 (M): HA 3.600 3.600 4.381 -0.781 RESID 157 (M): C 176.300 176.300 177.216 -0.916 RESID 157 (M): CA 59.740 59.740 57.967 1.773 RESID 157 (M): CB 32.290 32.290 32.030 0.260 RESID 157 (M): H 7.550 7.550 7.437 0.113 RESID 158 (Y): N 114.090 114.090 117.447 -3.357 RESID 158 (Y): HA 4.210 4.210 4.241 -0.031 RESID 158 (Y): C 175.940 175.940 176.045 -0.105 RESID 158 (Y): CA 59.100 59.100 59.314 -0.214 RESID 158 (Y): CB 36.470 36.470 37.641 -1.171 RESID 158 (Y): H 7.620 7.620 8.143 -0.523 RESID 159 (R): N 118.560 118.560 117.790 0.770 RESID 159 (R): HA 4.050 4.050 3.915 0.135 RESID 159 (R): C 176.560 176.560 175.377 1.183 RESID 159 (R): CA 56.220 56.220 55.196 1.024 RESID 159 (R): CB 30.520 30.520 29.011 1.509 RESID 159 (R): H 7.480 7.480 6.586 0.894 RESID 160 (Y): N 120.140 120.140 119.621 0.519 RESID 160 (Y): HA 5.060 5.060 4.651 0.409 RESID 160 (Y): CA 54.140 54.140 54.669 -0.529 RESID 160 (Y): CB 35.900 35.900 39.816 -3.917 RESID 160 (Y): H 7.400 7.400 7.235 0.165 RESID 161 (P): HA 4.650 4.650 4.606 0.044 RESID 161 (P): C 175.530 175.530 175.864 -0.334 RESID 161 (P): CA 63.670 63.670 62.554 1.116 RESID 161 (P): CB 32.920 32.920 33.407 -0.488 RESID 162 (N): N 115.570 115.570 115.338 0.232 RESID 162 (N): HA 4.740 4.740 4.793 -0.053 RESID 162 (N): C 172.810 172.810 175.334 -2.524 RESID 162 (N): CA 51.610 51.610 53.951 -2.341 RESID 162 (N): CB 37.810 37.810 39.465 -1.655 RESID 162 (N): H 8.480 8.480 8.652 -0.172 RESID 163 (Q): N 113.330 113.330 118.521 -5.191 RESID 163 (Q): HA 4.500 4.500 4.503 -0.003 RESID 163 (Q): C 174.750 174.750 174.499 0.251 RESID 163 (Q): CA 54.150 54.150 54.519 -0.369 RESID 163 (Q): CB 33.940 33.940 30.997 2.943 RESID 163 (Q): H 7.310 7.310 7.781 -0.471 RESID 164 (V): N 112.180 112.180 113.682 -1.502 RESID 164 (V): HA 4.870 4.870 4.455 0.415 RESID 164 (V): C 173.940 173.940 174.125 -0.185 RESID 164 (V): CA 58.590 58.590 60.797 -2.207 RESID 164 (V): CB 33.750 33.750 34.684 -0.934 RESID 164 (V): H 8.550 8.550 7.752 0.798 RESID 165 (Y): N 120.850 120.850 122.927 -2.077 RESID 165 (Y): HA 5.570 5.570 4.963 0.607 RESID 165 (Y): C 174.570 174.570 175.102 -0.532 RESID 165 (Y): CA 57.020 57.020 57.211 -0.191 RESID 165 (Y): CB 41.700 41.700 39.339 2.361 RESID 165 (Y): H 8.240 8.240 8.127 0.113 RESID 166 (Y): N 111.060 111.060 119.330 -8.270 RESID 166 (Y): HA 4.780 4.780 5.186 -0.406 RESID 166 (Y): CA 55.860 55.860 55.360 0.500 RESID 166 (Y): CB 40.310 40.310 40.402 -0.092 RESID 166 (Y): H 8.570 8.570 8.078 0.492 RESID 167 (R): HA 4.610 4.610 4.463 0.147 RESID 167 (R): CA 53.390 53.390 53.803 -0.414 RESID 167 (R): CB 29.880 29.880 30.992 -1.112 RESID 168 (P): HA 4.590 4.590 4.194 0.396 RESID 168 (P): C 178.080 178.080 177.792 0.288 RESID 168 (P): CA 63.450 63.450 61.710 1.740 RESID 168 (P): CB 32.590 32.590 32.392 0.197 RESID 169 (V): N 119.390 119.390 118.044 1.346 RESID 169 (V): HA 4.260 4.260 3.428 0.832 RESID 169 (V): CA 64.950 64.950 63.965 0.985 RESID 169 (V): CB 32.420 32.420 31.427 0.993 RESID 169 (V): H 8.620 8.620 8.483 0.137 RESID 170 (D): C 173.380 173.380 175.943 -2.563 RESID 170 (D): CA 53.170 53.170 54.841 -1.671 RESID 170 (D): CB 38.660 38.660 40.438 -1.778 RESID 171 (Q): N 120.230 120.230 119.572 0.658 RESID 171 (Q): HA 4.440 4.440 4.165 0.275 RESID 171 (Q): CA 53.480 53.480 54.915 -1.435 RESID 171 (Q): H 7.940 7.940 7.229 0.711 RESID 173 (S): HA 4.580 4.580 4.580 -0.000 RESID 173 (S): CA 59.150 59.150 58.294 0.856 RESID 173 (S): CB 64.020 64.020 65.445 -1.425 RESID 174 (N): HA 4.720 4.720 4.775 -0.055 RESID 174 (N): C 173.900 173.900 176.366 -2.466 RESID 174 (N): CA 52.270 52.270 53.397 -1.127 RESID 174 (N): CB 40.220 40.220 39.238 0.982 RESID 175 (Q): N 119.830 119.830 123.156 -3.326 RESID 175 (Q): C 176.830 176.830 177.272 -0.442 RESID 175 (Q): CA 59.030 59.030 60.210 -1.180 RESID 175 (Q): H 8.620 8.620 8.798 -0.178 RESID 176 (N): N 117.150 117.150 117.250 -0.100 RESID 176 (N): HA 4.210 4.210 4.326 -0.116 RESID 176 (N): C 177.870 177.870 177.381 0.489 RESID 176 (N): CA 56.490 56.490 55.607 0.883 RESID 176 (N): CB 37.680 37.680 37.553 0.127 RESID 176 (N): H 8.400 8.400 8.649 -0.249 RESID 177 (N): N 118.450 118.450 117.003 1.447 RESID 177 (N): HA 4.550 4.550 4.470 0.080 RESID 177 (N): CA 56.000 56.000 56.492 -0.492 RESID 177 (N): CB 38.030 38.030 38.391 -0.361 RESID 177 (N): H 8.590 8.590 8.402 0.188 RESID 178 (F): C 177.640 177.640 177.385 0.255 RESID 178 (F): CA 60.890 60.890 60.008 0.882 RESID 179 (V): N 120.360 120.360 122.466 -2.106 RESID 179 (V): HA 3.440 3.440 3.220 0.220 RESID 179 (V): C 176.790 176.790 177.964 -1.174 RESID 179 (V): CA 67.570 67.570 66.459 1.111 RESID 179 (V): CB 31.950 31.950 31.182 0.768 RESID 179 (V): H 8.900 8.900 7.290 1.610 RESID 180 (H): N 116.660 116.660 117.447 -0.787 RESID 180 (H): HA 4.300 4.300 4.257 0.043 RESID 180 (H): C 176.980 176.980 176.988 -0.008 RESID 180 (H): CA 59.300 59.300 58.330 0.970 RESID 180 (H): CB 28.350 28.350 30.337 -1.987 RESID 180 (H): H 8.370 8.370 8.017 0.353 RESID 181 (D): N 118.500 118.500 120.490 -1.990 RESID 181 (D): HA 4.540 4.540 4.487 0.053 RESID 181 (D): C 176.030 176.030 178.173 -2.143 RESID 181 (D): CA 57.230 57.230 57.076 0.154 RESID 181 (D): CB 40.980 40.980 40.779 0.201 RESID 181 (D): H 7.530 7.530 7.846 -0.316 RESID 182 (C): N 119.410 119.410 117.956 1.454 RESID 182 (C): HA 4.670 4.670 4.471 0.199 RESID 182 (C): C 177.170 177.170 177.188 -0.018 RESID 182 (C): CA 58.660 58.660 61.414 -2.754 RESID 182 (C): CB 40.730 40.730 26.276 14.454 RESID 182 (C): H 8.030 8.030 8.411 -0.381 RESID 183 (V): N 124.440 124.440 122.177 2.263 RESID 183 (V): HA 3.610 3.610 3.658 -0.048 RESID 183 (V): C 176.980 176.980 177.911 -0.931 RESID 183 (V): CA 66.470 66.470 66.190 0.280 RESID 183 (V): CB 31.920 31.920 30.745 1.175 RESID 183 (V): H 9.150 9.150 7.593 1.557 RESID 184 (N): N 115.940 115.940 117.927 -1.987 RESID 184 (N): HA 4.280 4.280 4.375 -0.095 RESID 184 (N): C 177.630 177.630 178.150 -0.520 RESID 184 (N): CA 56.550 56.550 56.253 0.297 RESID 184 (N): CB 38.820 38.820 38.477 0.343 RESID 184 (N): H 7.640 7.640 7.522 0.118 RESID 185 (I): N 116.240 116.240 119.608 -3.368 RESID 185 (I): HA 3.790 3.790 3.746 0.044 RESID 185 (I): C 177.450 177.450 177.527 -0.077 RESID 185 (I): CA 61.530 61.530 63.476 -1.946 RESID 185 (I): CB 37.060 37.060 36.550 0.510 RESID 185 (I): H 8.310 8.310 7.573 0.737 RESID 186 (T): N 117.950 117.950 116.539 1.411 RESID 186 (T): HA 4.010 4.010 4.063 -0.053 RESID 186 (T): C 177.170 177.170 177.107 0.063 RESID 186 (T): CA 68.360 68.360 66.393 1.967 RESID 186 (T): CB 68.220 68.220 68.544 -0.324 RESID 186 (T): H 7.980 7.980 8.030 -0.050 RESID 187 (V): N 118.820 118.820 118.175 0.645 RESID 187 (V): HA 3.770 3.770 3.947 -0.177 RESID 187 (V): C 177.150 177.150 178.243 -1.093 RESID 187 (V): CA 66.040 66.040 65.187 0.853 RESID 187 (V): CB 31.310 31.310 31.405 -0.095 RESID 187 (V): H 8.510 8.510 8.096 0.414 RESID 188 (K): N 120.040 120.040 118.824 1.216 RESID 188 (K): HA 4.240 4.240 4.020 0.220 RESID 188 (K): C 176.870 176.870 177.324 -0.454 RESID 188 (K): CA 57.250 57.250 57.671 -0.421 RESID 188 (K): CB 32.550 32.550 32.223 0.327 RESID 188 (K): H 7.400 7.400 7.267 0.133 RESID 199 (E): N 120.200 120.200 121.311 -1.111 RESID 199 (E): HA 4.320 4.320 3.501 0.819 RESID 199 (E): C 175.350 175.350 175.356 -0.006 RESID 199 (E): CA 56.160 56.160 55.649 0.511 RESID 199 (E): CB 30.890 30.890 30.366 0.524 RESID 199 (E): H 8.210 8.210 8.256 -0.046 RESID 200 (N): N 116.110 116.110 115.771 0.339 RESID 200 (N): HA 4.490 4.490 4.274 0.216 RESID 200 (N): C 174.550 174.550 174.250 0.300 RESID 200 (N): CA 53.650 53.650 53.947 -0.297 RESID 200 (N): CB 37.650 37.650 37.438 0.212 RESID 200 (N): H 8.550 8.550 8.271 0.279 RESID 201 (F): N 118.760 118.760 115.824 2.936 RESID 201 (F): HA 5.250 5.250 4.588 0.661 RESID 201 (F): C 176.890 176.890 176.817 0.073 RESID 201 (F): CA 56.260 56.260 57.603 -1.343 RESID 201 (F): CB 39.450 39.450 39.845 -0.395 RESID 201 (F): H 8.070 8.070 7.094 0.976 RESID 202 (T): N 114.850 114.850 114.770 0.080 RESID 202 (T): HA 4.580 4.580 4.555 0.025 RESID 202 (T): C 175.130 175.130 175.622 -0.492 RESID 202 (T): CA 60.520 60.520 61.824 -1.304 RESID 202 (T): CB 71.820 71.820 70.573 1.247 RESID 202 (T): H 9.400 9.400 8.390 1.010 RESID 203 (E): N 119.840 119.840 120.797 -0.957 RESID 203 (E): HA 4.040 4.040 3.996 0.044 RESID 203 (E): C 178.710 178.710 178.368 0.342 RESID 203 (E): CA 59.770 59.770 59.824 -0.054 RESID 203 (E): CB 29.200 29.200 29.214 -0.014 RESID 203 (E): H 9.020 9.020 8.800 0.220 RESID 204 (T): N 115.470 115.470 114.434 1.036 RESID 204 (T): HA 3.810 3.810 4.137 -0.327 RESID 204 (T): C 175.160 175.160 176.073 -0.913 RESID 204 (T): CA 66.190 66.190 64.739 1.451 RESID 204 (T): CB 68.840 68.840 68.118 0.722 RESID 204 (T): H 7.940 7.940 8.332 -0.392 RESID 205 (D): N 119.510 119.510 122.614 -3.104 RESID 205 (D): HA 4.480 4.480 4.549 -0.069 RESID 205 (D): C 177.520 177.520 178.857 -1.337 RESID 205 (D): CA 57.500 57.500 57.694 -0.194 RESID 205 (D): CB 41.510 41.510 40.370 1.140 RESID 205 (D): H 7.560 7.560 8.522 -0.962 RESID 206 (I): N 119.500 119.500 119.853 -0.353 RESID 206 (I): HA 3.460 3.460 3.736 -0.276 RESID 206 (I): C 177.090 177.090 177.847 -0.757 RESID 206 (I): CA 64.570 64.570 65.999 -1.429 RESID 206 (I): CB 37.290 37.290 37.977 -0.687 RESID 206 (I): H 8.160 8.160 7.799 0.361 RESID 207 (K): N 119.160 119.160 120.169 -1.009 RESID 207 (K): HA 4.050 4.050 3.958 0.092 RESID 207 (K): C 179.780 179.780 178.928 0.852 RESID 207 (K): CA 59.090 59.090 59.685 -0.595 RESID 207 (K): CB 32.180 32.180 32.002 0.178 RESID 207 (K): H 7.670 7.670 7.471 0.199 RESID 208 (I): N 119.070 119.070 119.050 0.020 RESID 208 (I): HA 3.760 3.760 3.558 0.202 RESID 208 (I): C 177.870 177.870 177.999 -0.129 RESID 208 (I): CA 63.980 63.980 64.638 -0.658 RESID 208 (I): CB 37.780 37.780 37.699 0.081 RESID 208 (I): H 7.690 7.690 7.351 0.339 RESID 209 (M): N 118.890 118.890 119.969 -1.079 RESID 209 (M): HA 3.760 3.760 3.680 0.080 RESID 209 (M): C 177.920 177.920 177.792 0.128 RESID 209 (M): CA 59.020 59.020 58.916 0.104 RESID 209 (M): CB 32.990 32.990 32.112 0.878 RESID 209 (M): H 8.850 8.850 8.109 0.741 RESID 210 (E): N 117.940 117.940 119.185 -1.245 RESID 210 (E): HA 3.670 3.670 3.996 -0.326 RESID 210 (E): C 178.230 178.230 179.532 -1.302 RESID 210 (E): CA 60.740 60.740 59.531 1.209 RESID 210 (E): CB 28.930 28.930 28.831 0.099 RESID 210 (E): H 8.540 8.540 8.139 0.401 RESID 211 (R): N 116.430 116.430 119.087 -2.657 RESID 211 (R): HA 4.200 4.200 4.167 0.033 RESID 211 (R): C 179.080 179.080 178.542 0.538 RESID 211 (R): CA 58.390 58.390 57.580 0.810 RESID 211 (R): CB 30.430 30.430 29.887 0.543 RESID 211 (R): H 7.240 7.240 7.471 -0.231 RESID 212 (V): N 120.190 120.190 120.246 -0.056 RESID 212 (V): HA 3.470 3.470 3.572 -0.102 RESID 212 (V): C 177.760 177.760 178.308 -0.548 RESID 212 (V): CA 66.300 66.300 66.232 0.068 RESID 212 (V): CB 32.790 32.790 30.906 1.884 RESID 212 (V): H 8.050 8.050 8.204 -0.154 RESID 213 (V): N 119.080 119.080 118.600 0.480 RESID 213 (V): HA 3.680 3.680 3.564 0.116 RESID 213 (V): C 177.530 177.530 177.556 -0.026 RESID 213 (V): CA 65.980 65.980 66.509 -0.529 RESID 213 (V): CB 31.040 31.040 31.561 -0.521 RESID 213 (V): H 9.200 9.200 8.473 0.727 RESID 214 (E): N 120.860 120.860 120.879 -0.019 RESID 214 (E): HA 3.550 3.550 3.915 -0.365 RESID 214 (E): C 177.540 177.540 178.658 -1.118 RESID 214 (E): CA 60.980 60.980 59.669 1.311 RESID 214 (E): CB 29.190 29.190 29.653 -0.463 RESID 214 (E): H 7.880 7.880 7.942 -0.062 RESID 215 (Q): N 114.450 114.450 117.782 -3.332 RESID 215 (Q): HA 3.960 3.960 4.095 -0.135 RESID 215 (Q): C 178.900 178.900 178.450 0.450 RESID 215 (Q): CA 58.610 58.610 58.170 0.440 RESID 215 (Q): CB 27.690 27.690 27.989 -0.299 RESID 215 (Q): H 7.060 7.060 7.981 -0.921 RESID 216 (M): N 119.440 119.440 118.848 0.592 RESID 216 (M): HA 4.140 4.140 4.238 -0.098 RESID 216 (M): C 178.310 178.310 178.057 0.253 RESID 216 (M): CA 59.710 59.710 58.701 1.009 RESID 216 (M): CB 34.550 34.550 32.117 2.433 RESID 216 (M): H 7.920 7.920 7.590 0.330 RESID 217 (C): N 118.970 118.970 118.623 0.347 RESID 217 (C): HA 4.380 4.380 4.186 0.194 RESID 217 (C): C 176.910 176.910 177.106 -0.196 RESID 217 (C): CA 59.860 59.860 62.543 -2.683 RESID 217 (C): CB 41.940 41.940 26.721 15.219 RESID 217 (C): H 9.240 9.240 7.802 1.438 RESID 218 (I): N 123.890 123.890 118.146 5.744 RESID 218 (I): HA 3.500 3.500 3.839 -0.339 RESID 218 (I): C 177.990 177.990 177.543 0.447 RESID 218 (I): CA 66.820 66.820 65.218 1.602 RESID 218 (I): CB 38.080 38.080 37.245 0.835 RESID 218 (I): H 8.310 8.310 7.569 0.741 RESID 219 (T): N 118.720 118.720 114.365 4.355 RESID 219 (T): HA 3.900 3.900 3.887 0.013 RESID 219 (T): C 176.710 176.710 176.761 -0.051 RESID 219 (T): CA 67.190 67.190 67.209 -0.019 RESID 219 (T): CB 68.130 68.130 68.684 -0.554 RESID 219 (T): H 8.080 8.080 8.309 -0.229 RESID 220 (Q): N 122.330 122.330 119.603 2.727 RESID 220 (Q): HA 3.620 3.620 4.165 -0.545 RESID 220 (Q): C 177.170 177.170 177.770 -0.600 RESID 220 (Q): CA 58.660 58.660 58.160 0.500 RESID 220 (Q): CB 28.140 28.140 28.170 -0.030 RESID 220 (Q): H 8.750 8.750 7.563 1.187 RESID 221 (Y): N 120.710 120.710 122.631 -1.921 RESID 221 (Y): HA 2.880 2.880 4.229 -1.349 RESID 221 (Y): C 178.180 178.180 177.611 0.569 RESID 221 (Y): CA 62.050 62.050 60.670 1.379 RESID 221 (Y): CB 36.970 36.970 38.300 -1.330 RESID 221 (Y): H 8.610 8.610 7.790 0.820 RESID 222 (Q): N 120.070 120.070 117.394 2.676 RESID 222 (Q): HA 3.710 3.710 3.701 0.009 RESID 222 (Q): C 178.660 178.660 178.878 -0.218 RESID 222 (Q): CA 59.080 59.080 58.361 0.719 RESID 222 (Q): CB 27.470 27.470 27.589 -0.119 RESID 222 (Q): H 8.210 8.210 8.734 -0.524 RESID 223 (R): N 118.900 118.900 117.474 1.426 RESID 223 (R): HA 3.950 3.950 4.095 -0.145 RESID 223 (R): C 179.570 179.570 178.746 0.824 RESID 223 (R): CA 59.190 59.190 58.737 0.453 RESID 223 (R): CB 30.440 30.440 29.907 0.533 RESID 223 (R): H 8.030 8.030 7.517 0.513 RESID 224 (E): N 117.480 117.480 119.483 -2.003 RESID 224 (E): HA 4.010 4.010 4.245 -0.235 RESID 224 (E): C 178.890 178.890 178.809 0.081 RESID 224 (E): CA 57.740 57.740 59.265 -1.525 RESID 224 (E): CB 29.890 29.890 29.529 0.361 RESID 224 (E): H 8.260 8.260 7.559 0.701 RESID 225 (S): N 114.930 114.930 116.362 -1.432 RESID 225 (S): HA 3.950 3.950 4.161 -0.211 RESID 225 (S): C 175.620 175.620 176.591 -0.971 RESID 225 (S): CA 61.020 61.020 62.350 -1.330 RESID 225 (S): CB 62.680 62.680 62.439 0.241 RESID 225 (S): H 8.310 8.310 8.726 -0.416 RESID 226 (Q): N 120.300 120.300 120.359 -0.059 RESID 226 (Q): HA 4.120 4.120 3.980 0.140 RESID 226 (Q): C 177.260 177.260 178.252 -0.992 RESID 226 (Q): CA 57.910 57.910 58.364 -0.453 RESID 226 (Q): CB 28.280 28.280 28.079 0.201 RESID 226 (Q): H 7.620 7.620 7.693 -0.073 RESID 227 (A): N 120.920 120.920 122.226 -1.306 RESID 227 (A): HA 4.150 4.150 4.118 0.032 RESID 227 (A): C 178.710 178.710 179.358 -0.648 RESID 227 (A): CA 53.900 53.900 54.538 -0.638 RESID 227 (A): CB 18.480 18.480 18.277 0.203 RESID 227 (A): H 7.590 7.590 7.476 0.114 RESID 228 (Y): N 118.610 118.610 120.386 -1.776 RESID 228 (Y): HA 4.210 4.210 4.152 0.058 RESID 228 (Y): C 176.800 176.800 177.301 -0.501 RESID 228 (Y): CA 59.850 59.850 61.731 -1.881 RESID 228 (Y): CB 38.680 38.680 38.792 -0.112 RESID 228 (Y): H 7.920 7.920 8.314 -0.394 RESID 229 (Y): N 118.570 118.570 118.168 0.402 RESID 229 (Y): HA 4.360 4.360 4.187 0.173 RESID 229 (Y): C 176.350 176.350 177.548 -1.198 RESID 229 (Y): CA 59.010 59.010 61.150 -2.139 RESID 229 (Y): CB 38.220 38.220 38.686 -0.466 RESID 229 (Y): H 7.860 7.860 8.684 -0.824 RESID 230 (Q): N 119.850 119.850 117.810 2.040 RESID 230 (Q): HA 4.210 4.210 4.289 -0.079 RESID 230 (Q): C 176.050 176.050 176.289 -0.239 RESID 230 (Q): CA 56.250 56.250 56.577 -0.327 RESID 230 (Q): CB 28.860 28.860 29.426 -0.566 RESID 230 (Q): H 7.920 7.920 7.688 0.232 RESID 231 (R): N 120.850 120.850 119.851 0.999 RESID 231 (R): HA 4.240 4.240 4.242 -0.002 RESID 231 (R): C 176.890 176.890 176.163 0.727 RESID 231 (R): CA 56.640 56.640 56.453 0.187 RESID 231 (R): CB 30.690 30.690 30.459 0.231 RESID 231 (R): H 7.980 7.980 8.232 -0.252 RESID 232 (G): N 109.450 109.450 106.893 2.557 RESID 232 (G): C 173.560 173.560 173.725 -0.165 RESID 232 (G): CA 45.140 45.140 44.574 0.566 RESID 232 (G): H 8.250 8.250 8.207 0.043 RESID 233 (A): N 124.050 124.050 123.855 0.195 RESID 233 (A): HA 4.340 4.340 4.851 -0.511 RESID 233 (A): C 176.870 176.870 177.720 -0.850 RESID 233 (A): CA 52.390 52.390 51.437 0.953 RESID 233 (A): CB 19.440 19.440 18.855 0.585 RESID 233 (A): H 8.080 8.080 8.109 -0.029 N HA C CA CB H RESID 94 (L): -2.130 0.079 0.556 -0.087 1.155 -0.203 RESID 95 (V): -5.492 -0.094 ----- 1.273 -0.553 -0.044 RESID 96 (P): ----- -0.185 0.098 0.289 0.320 ----- RESID 97 (R): -1.483 -0.180 0.297 0.476 -0.536 0.068 RESID 98 (G): 1.165 ----- 0.003 0.365 ----- 0.086 RESID 99 (S): -2.430 0.057 -0.520 0.305 -0.039 -0.083 RESID 100 (H): -0.175 0.055 0.187 -0.725 1.661 -0.059 RESID 101 (M): -0.287 -0.399 0.857 0.702 -2.646 0.367 RESID 102 (S): 2.286 -0.356 1.562 0.731 -0.898 -0.612 RESID 103 (N): 2.961 -0.665 1.285 0.706 -1.517 -0.358 RESID 104 (K): 4.485 -0.169 ----- -0.609 -1.588 -0.356 RESID 105 (P): ----- 0.087 0.358 -0.416 -0.013 ----- RESID 106 (S): 2.317 0.072 0.358 -0.231 0.257 0.531 RESID 107 (K): -1.086 0.040 ----- -0.366 -0.385 0.035 RESID 108 (P): ----- -0.100 0.618 0.154 -0.126 ----- RESID 109 (K): -0.558 -0.216 0.626 0.684 -0.437 0.335 RESID 110 (T): -2.246 -0.112 -1.588 -0.221 0.135 -0.303 RESID 111 (N): -0.383 -0.160 0.670 0.172 0.622 -0.077 RESID 112 (M): 0.589 -0.179 0.295 0.112 -1.147 0.746 RESID 113 (K): -1.511 -0.371 0.622 0.484 -0.177 -0.238 RESID 114 (H): -5.264 0.151 -0.831 -0.852 0.202 -0.182 RESID 115 (V): -2.713 -0.197 0.414 0.383 -0.728 0.198 RESID 116 (A): -0.382 -0.416 1.341 0.699 -1.106 0.220 RESID 117 (G): 0.938 ----- 0.088 0.190 ----- -1.070 RESID 118 (A): 2.731 -1.036 0.895 0.540 -1.777 -1.863 RESID 119 (A): 0.577 -0.981 0.946 0.191 -1.397 -2.201 RESID 120 (A): 0.307 -1.117 0.674 0.176 -1.363 -2.498 RESID 121 (A): 0.501 -1.076 0.866 0.460 -1.074 -2.597 RESID 122 (G): 0.562 ----- -0.082 -0.389 ----- -2.006 RESID 123 (A): 1.068 -0.446 1.237 0.446 -1.554 -0.115 RESID 124 (V): -2.021 -0.446 1.635 0.203 -1.188 -0.088 RESID 125 (V): -0.580 -0.346 0.962 0.256 -0.016 -0.122 RESID 126 (G): -3.510 ----- 0.787 0.245 ----- -0.051 RESID 127 (G): -0.253 ----- -0.798 0.317 ----- 0.408 RESID 128 (L): -1.416 -0.015 -0.302 -0.550 0.198 -0.007 RESID 129 (G): 3.516 ----- -0.189 0.390 ----- 0.140 RESID 130 (G): 1.357 ----- -0.398 0.319 ----- 0.260 RESID 131 (Y): -1.766 -0.116 -0.072 0.394 0.386 -0.219 RESID 132 (M): -1.382 -0.094 -1.634 -1.125 1.506 0.759 RESID 133 (L): -7.190 -0.339 1.927 -0.783 0.632 -0.450 RESID 134 (G): -0.264 ----- -0.896 0.067 ----- 0.221 RESID 135 (S): -1.370 -0.079 1.735 1.374 -2.112 0.178 RESID 136 (V): 0.127 0.212 0.035 -0.433 0.370 0.116 RESID 137 (M): -2.180 -0.025 0.091 1.113 1.873 0.669 RESID 138 (S): -0.516 -0.201 0.507 0.583 -0.601 -0.046 RESID 139 (R): 3.253 -0.331 ----- 1.860 ----- 0.197 RESID 140 (P): ----- -0.024 -0.477 0.032 -0.159 ----- RESID 141 (L): 4.128 0.185 -1.311 -0.885 -1.740 0.521 RESID 142 (I): 0.861 -0.077 -0.709 -0.537 0.277 -1.176 RESID 143 (H): -2.006 0.406 -0.008 -1.749 0.058 -0.099 RESID 144 (F): 2.362 -0.374 0.177 2.110 0.240 2.203 RESID 145 (G): 1.292 ----- -0.356 0.948 ----- 0.344 RESID 146 (N): -4.998 -0.278 -1.025 0.400 1.227 -0.761 RESID 147 (D): -3.427 0.070 0.222 0.345 0.745 -0.034 RESID 148 (Y): -0.676 0.140 0.153 -0.798 -1.097 0.341 RESID 149 (E): 1.662 -0.457 -1.611 0.041 0.384 -0.421 RESID 150 (D): -3.160 -0.276 0.312 1.640 0.047 -0.326 RESID 151 (R): 0.509 -0.156 -1.146 0.622 -0.545 -0.282 RESID 152 (Y): -1.195 -0.132 2.174 0.417 0.147 0.083 RESID 153 (Y): -0.050 0.029 -1.607 0.106 -0.193 0.931 RESID 154 (R): -2.042 -0.029 1.064 0.764 -0.382 -0.002 RESID 155 (E): -0.339 -0.235 0.520 0.139 -0.110 0.410 RESID 156 (N): -1.959 -0.103 -1.016 0.798 2.248 0.067 RESID 157 (M): 1.753 -0.781 -0.916 1.773 0.260 0.113 RESID 158 (Y): -3.357 -0.031 -0.105 -0.214 -1.171 -0.523 RESID 159 (R): 0.770 0.135 1.183 1.024 1.509 0.894 RESID 160 (Y): 0.519 0.409 ----- -0.529 -3.917 0.165 RESID 161 (P): ----- 0.044 -0.334 1.116 -0.488 ----- RESID 162 (N): 0.232 -0.053 -2.524 -2.341 -1.655 -0.172 RESID 163 (Q): -5.191 -0.003 0.251 -0.369 2.943 -0.471 RESID 164 (V): -1.502 0.415 -0.185 -2.207 -0.934 0.798 RESID 165 (Y): -2.077 0.607 -0.532 -0.191 2.361 0.113 RESID 166 (Y): -8.270 -0.406 ----- 0.500 -0.092 0.492 RESID 167 (R): ----- 0.147 ----- -0.414 -1.112 ----- RESID 168 (P): ----- 0.396 0.288 1.740 0.197 ----- RESID 169 (V): 1.346 0.832 ----- 0.985 0.993 0.137 RESID 170 (D): ----- ----- -2.563 -1.671 -1.778 ----- RESID 171 (Q): 0.658 0.275 ----- -1.435 ----- 0.711 RESID 173 (S): ----- -0.000 ----- 0.856 -1.425 ----- RESID 174 (N): ----- -0.055 -2.466 -1.127 0.982 ----- RESID 175 (Q): -3.326 ----- -0.442 -1.180 ----- -0.178 RESID 176 (N): -0.100 -0.116 0.489 0.883 0.127 -0.249 RESID 177 (N): 1.447 0.080 ----- -0.492 -0.361 0.188 RESID 178 (F): ----- ----- 0.255 0.882 ----- ----- RESID 179 (V): -2.106 0.220 -1.174 1.111 0.768 1.610 RESID 180 (H): -0.787 0.043 -0.008 0.970 -1.987 0.353 RESID 181 (D): -1.990 0.053 -2.143 0.154 0.201 -0.316 RESID 182 (C): 1.454 0.199 -0.018 -2.754 14.454 -0.381 RESID 183 (V): 2.263 -0.048 -0.931 0.280 1.175 1.557 RESID 184 (N): -1.987 -0.095 -0.520 0.297 0.343 0.118 RESID 185 (I): -3.368 0.044 -0.077 -1.946 0.510 0.737 RESID 186 (T): 1.411 -0.053 0.063 1.967 -0.324 -0.050 RESID 187 (V): 0.645 -0.177 -1.093 0.853 -0.095 0.414 RESID 188 (K): 1.216 0.220 -0.454 -0.421 0.327 0.133 RESID 199 (E): -1.111 0.819 -0.006 0.511 0.524 -0.046 RESID 200 (N): 0.339 0.216 0.300 -0.297 0.212 0.279 RESID 201 (F): 2.936 0.661 0.073 -1.343 -0.395 0.976 RESID 202 (T): 0.080 0.025 -0.492 -1.304 1.247 1.010 RESID 203 (E): -0.957 0.044 0.342 -0.054 -0.014 0.220 RESID 204 (T): 1.036 -0.327 -0.913 1.451 0.722 -0.392 RESID 205 (D): -3.104 -0.069 -1.337 -0.194 1.140 -0.962 RESID 206 (I): -0.353 -0.276 -0.757 -1.429 -0.687 0.361 RESID 207 (K): -1.009 0.092 0.852 -0.595 0.178 0.199 RESID 208 (I): 0.020 0.202 -0.129 -0.658 0.081 0.339 RESID 209 (M): -1.079 0.080 0.128 0.104 0.878 0.741 RESID 210 (E): -1.245 -0.326 -1.302 1.209 0.099 0.401 RESID 211 (R): -2.657 0.033 0.538 0.810 0.543 -0.231 RESID 212 (V): -0.056 -0.102 -0.548 0.068 1.884 -0.154 RESID 213 (V): 0.480 0.116 -0.026 -0.529 -0.521 0.727 RESID 214 (E): -0.019 -0.365 -1.118 1.311 -0.463 -0.062 RESID 215 (Q): -3.332 -0.135 0.450 0.440 -0.299 -0.921 RESID 216 (M): 0.592 -0.098 0.253 1.009 2.433 0.330 RESID 217 (C): 0.347 0.194 -0.196 -2.683 15.219 1.438 RESID 218 (I): 5.744 -0.339 0.447 1.602 0.835 0.741 RESID 219 (T): 4.355 0.013 -0.051 -0.019 -0.554 -0.229 RESID 220 (Q): 2.727 -0.545 -0.600 0.500 -0.030 1.187 RESID 221 (Y): -1.921 -1.349 0.569 1.379 -1.330 0.820 RESID 222 (Q): 2.676 0.009 -0.218 0.719 -0.119 -0.524 RESID 223 (R): 1.426 -0.145 0.824 0.453 0.533 0.513 RESID 224 (E): -2.003 -0.235 0.081 -1.525 0.361 0.701 RESID 225 (S): -1.432 -0.211 -0.971 -1.330 0.241 -0.416 RESID 226 (Q): -0.059 0.140 -0.992 -0.453 0.201 -0.073 RESID 227 (A): -1.306 0.032 -0.648 -0.638 0.203 0.114 RESID 228 (Y): -1.776 0.058 -0.501 -1.881 -0.112 -0.394 RESID 229 (Y): 0.402 0.173 -1.198 -2.139 -0.466 -0.824 RESID 230 (Q): 2.040 -0.079 -0.239 -0.327 -0.566 0.232 RESID 231 (R): 0.999 -0.002 0.727 0.187 0.231 -0.252 RESID 232 (G): 2.557 ----- -0.165 0.566 ----- 0.043 RESID 233 (A): 0.195 -0.511 -0.850 0.953 0.585 -0.029 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 119 Average Difference: 0.378 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 138 Average Difference: 0.104 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 119 Average Difference: 0.093 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 130 Average Difference: -0.062 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 2.225 ppm Count: 115 Average Difference: -0.192 +/- 2.227 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 119 Average Difference: -0.030 +/- 0.716 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 114.019 -3.509 RESID 93 (G): C 173.680 173.680 172.909 0.771 RESID 93 (G): CA 45.150 45.150 44.917 0.233 RESID 93 (G): H 8.410 8.410 8.549 -0.139 RESID 94 (L): N 121.790 121.790 121.883 -0.093 RESID 94 (L): HA 4.360 4.360 4.386 -0.026 RESID 94 (L): C 177.120 177.120 176.694 0.426 RESID 94 (L): CA 54.970 54.970 55.157 -0.187 RESID 94 (L): CB 42.380 42.380 42.813 -0.433 RESID 94 (L): H 8.100 8.100 8.211 -0.111 RESID 95 (V): N 123.550 123.550 124.014 -0.464 RESID 95 (V): HA 4.380 4.380 4.376 0.004 RESID 95 (V): CA 59.800 59.800 59.608 0.192 RESID 95 (V): CB 32.550 32.550 31.550 1.000 RESID 95 (V): H 8.200 8.200 8.220 -0.020 RESID 96 (P): HA 4.390 4.390 4.546 -0.156 RESID 96 (P): C 176.840 176.840 176.803 0.037 RESID 96 (P): CA 63.040 63.040 62.718 0.322 RESID 96 (P): CB 32.080 32.080 31.856 0.224 RESID 97 (R): N 122.000 122.000 122.718 -0.718 RESID 97 (R): HA 4.300 4.300 4.337 -0.037 RESID 97 (R): C 176.970 176.970 176.786 0.184 RESID 97 (R): CA 56.300 56.300 56.198 0.102 RESID 97 (R): CB 30.810 30.810 30.956 -0.146 RESID 97 (R): H 8.490 8.490 8.387 0.103 RESID 98 (G): N 110.160 110.160 108.372 1.788 RESID 98 (G): C 173.990 173.990 173.492 0.498 RESID 98 (G): CA 45.140 45.140 45.049 0.091 RESID 98 (G): H 8.460 8.460 8.677 -0.217 RESID 99 (S): N 115.360 115.360 115.793 -0.433 RESID 99 (S): HA 4.420 4.420 4.707 -0.287 RESID 99 (S): C 174.380 174.380 172.618 1.762 RESID 99 (S): CA 58.240 58.240 58.069 0.171 RESID 99 (S): CB 63.840 63.840 64.850 -1.010 RESID 99 (S): H 8.220 8.220 7.888 0.332 RESID 100 (H): N 120.670 120.670 121.282 -0.612 RESID 100 (H): HA 4.700 4.700 4.683 0.017 RESID 100 (H): C 174.540 174.540 174.015 0.525 RESID 100 (H): CA 55.590 55.590 56.565 -0.975 RESID 100 (H): CB 29.370 29.370 30.834 -1.464 RESID 100 (H): H 8.580 8.580 8.432 0.148 RESID 101 (M): N 121.760 121.760 125.312 -3.552 RESID 101 (M): HA 4.480 4.480 4.635 -0.155 RESID 101 (M): C 175.990 175.990 174.763 1.227 RESID 101 (M): CA 55.430 55.430 55.586 -0.156 RESID 101 (M): CB 32.880 32.880 33.192 -0.312 RESID 101 (M): H 8.360 8.360 8.429 -0.069 RESID 102 (S): N 117.190 117.190 118.314 -1.124 RESID 102 (S): HA 4.470 4.470 4.449 0.021 RESID 102 (S): C 174.070 174.070 172.940 1.130 RESID 102 (S): CA 58.140 58.140 57.783 0.357 RESID 102 (S): CB 63.790 63.790 64.505 -0.715 RESID 102 (S): H 8.400 8.400 8.363 0.037 RESID 103 (N): N 121.100 121.100 121.599 -0.499 RESID 103 (N): HA 4.710 4.710 4.967 -0.257 RESID 103 (N): C 174.720 174.720 173.880 0.840 RESID 103 (N): CA 53.020 53.020 53.207 -0.187 RESID 103 (N): CB 38.900 38.900 40.863 -1.963 RESID 103 (N): H 8.460 8.460 8.606 -0.146 RESID 104 (K): N 122.740 122.740 121.467 1.273 RESID 104 (K): HA 4.590 4.590 4.908 -0.318 RESID 104 (K): CA 54.190 54.190 54.833 -0.643 RESID 104 (K): CB 32.540 32.540 32.726 -0.186 RESID 104 (K): H 8.270 8.270 8.337 -0.067 RESID 105 (P): HA 4.450 4.450 4.366 0.084 RESID 105 (P): C 176.860 176.860 176.452 0.408 RESID 105 (P): CA 63.010 63.010 63.926 -0.916 RESID 105 (P): CB 32.130 32.130 31.833 0.297 RESID 106 (S): N 116.950 116.950 113.835 3.115 RESID 106 (S): HA 4.440 4.440 4.272 0.168 RESID 106 (S): C 174.080 174.080 173.562 0.518 RESID 106 (S): CA 58.060 58.060 58.716 -0.656 RESID 106 (S): CB 63.990 63.990 62.433 1.557 RESID 106 (S): H 8.460 8.460 8.238 0.222 RESID 107 (K): N 124.140 124.140 121.104 3.036 RESID 107 (K): HA 4.610 4.610 4.410 0.200 RESID 107 (K): CA 54.190 54.190 55.228 -1.038 RESID 107 (K): CB 32.590 32.590 32.968 -0.378 RESID 107 (K): H 8.350 8.350 8.096 0.254 RESID 108 (P): HA 4.410 4.410 4.577 -0.167 RESID 108 (P): C 176.770 176.770 175.767 1.003 RESID 108 (P): CA 62.960 62.960 63.028 -0.068 RESID 108 (P): CB 32.180 32.180 32.446 -0.266 RESID 109 (K): N 121.980 121.980 122.200 -0.220 RESID 109 (K): HA 4.330 4.330 4.524 -0.194 RESID 109 (K): C 176.780 176.780 175.601 1.179 RESID 109 (K): CA 56.350 56.350 56.142 0.208 RESID 109 (K): CB 32.940 32.940 34.427 -1.487 RESID 109 (K): H 8.520 8.520 8.277 0.243 RESID 110 (T): N 115.200 115.200 118.221 -3.021 RESID 110 (T): HA 4.330 4.330 4.462 -0.132 RESID 110 (T): C 173.910 173.910 174.644 -0.734 RESID 110 (T): CA 61.620 61.620 62.291 -0.671 RESID 110 (T): CB 69.940 69.940 69.540 0.400 RESID 110 (T): H 8.140 8.140 8.274 -0.134 RESID 111 (N): N 121.260 121.260 121.993 -0.733 RESID 111 (N): HA 4.710 4.710 4.946 -0.236 RESID 111 (N): C 174.990 174.990 174.095 0.895 RESID 111 (N): CA 53.050 53.050 53.429 -0.379 RESID 111 (N): CB 38.680 38.680 40.861 -2.181 RESID 111 (N): H 8.550 8.550 8.590 -0.040 RESID 112 (M): N 121.220 121.220 122.053 -0.833 RESID 112 (M): HA 4.430 4.430 4.554 -0.124 RESID 112 (M): C 175.960 175.960 174.233 1.727 RESID 112 (M): CA 55.430 55.430 55.448 -0.018 RESID 112 (M): CB 32.810 32.810 34.167 -1.357 RESID 112 (M): H 8.340 8.340 8.341 -0.001 RESID 113 (K): N 122.300 122.300 125.170 -2.870 RESID 113 (K): HA 4.240 4.240 4.856 -0.616 RESID 113 (K): C 176.120 176.120 175.078 1.042 RESID 113 (K): CA 56.350 56.350 56.109 0.241 RESID 113 (K): CB 33.020 33.020 33.459 -0.439 RESID 113 (K): H 8.310 8.310 8.457 -0.147 RESID 114 (H): N 120.480 120.480 119.771 0.709 RESID 114 (H): HA 4.680 4.680 4.702 -0.022 RESID 114 (H): C 174.320 174.320 173.194 1.126 RESID 114 (H): CA 55.400 55.400 55.836 -0.436 RESID 114 (H): CB 29.420 29.420 30.039 -0.619 RESID 114 (H): H 8.500 8.500 8.435 0.065 RESID 115 (V): N 122.560 122.560 123.174 -0.614 RESID 115 (V): HA 4.090 4.090 4.404 -0.314 RESID 115 (V): C 175.460 175.460 174.836 0.624 RESID 115 (V): CA 61.980 61.980 62.579 -0.599 RESID 115 (V): CB 32.860 32.860 33.827 -0.967 RESID 115 (V): H 8.160 8.160 8.528 -0.368 RESID 116 (A): N 128.130 128.130 128.289 -0.159 RESID 116 (A): HA 4.290 4.290 4.696 -0.406 RESID 116 (A): C 178.010 178.010 176.006 2.004 RESID 116 (A): CA 52.590 52.590 51.922 0.668 RESID 116 (A): CB 19.220 19.220 20.316 -1.096 RESID 116 (A): H 8.460 8.460 8.351 0.109 RESID 117 (G): N 108.640 108.640 107.404 1.236 RESID 117 (G): C 173.850 173.850 174.115 -0.265 RESID 117 (G): CA 45.120 45.120 45.592 -0.472 RESID 117 (G): H 8.380 8.380 10.505 -2.125 RESID 118 (A): N 123.750 123.750 123.478 0.272 RESID 118 (A): HA 4.280 4.280 5.486 -1.206 RESID 118 (A): C 177.620 177.620 177.067 0.553 RESID 118 (A): CA 52.460 52.460 52.241 0.219 RESID 118 (A): CB 19.280 19.280 20.474 -1.194 RESID 118 (A): H 8.140 8.140 10.581 -2.441 RESID 119 (A): N 123.160 123.160 123.041 0.119 RESID 119 (A): HA 4.280 4.280 5.300 -1.020 RESID 119 (A): C 177.550 177.550 176.547 1.003 RESID 119 (A): CA 52.430 52.430 52.346 0.084 RESID 119 (A): CB 19.050 19.050 20.031 -0.981 RESID 119 (A): H 8.290 8.290 10.662 -2.372 RESID 120 (A): N 123.190 123.190 123.290 -0.100 RESID 120 (A): HA 4.270 4.270 5.309 -1.039 RESID 120 (A): C 177.490 177.490 176.930 0.560 RESID 120 (A): CA 52.340 52.340 52.560 -0.220 RESID 120 (A): CB 19.140 19.140 19.732 -0.592 RESID 120 (A): H 8.190 8.190 10.743 -2.554 RESID 121 (A): N 123.140 123.140 123.528 -0.388 RESID 121 (A): HA 4.270 4.270 5.252 -0.982 RESID 121 (A): C 178.170 178.170 177.178 0.992 RESID 121 (A): CA 52.630 52.630 51.987 0.643 RESID 121 (A): CB 19.050 19.050 20.127 -1.077 RESID 121 (A): H 8.220 8.220 10.538 -2.318 RESID 122 (G): N 107.870 107.870 107.418 0.452 RESID 122 (G): C 173.660 173.660 174.165 -0.505 RESID 122 (G): CA 45.130 45.130 45.825 -0.695 RESID 122 (G): H 8.290 8.290 10.124 -1.834 RESID 123 (A): N 123.440 123.440 125.212 -1.772 RESID 123 (A): HA 4.340 4.340 4.595 -0.255 RESID 123 (A): C 177.530 177.530 175.981 1.549 RESID 123 (A): CA 52.300 52.300 52.321 -0.021 RESID 123 (A): CB 19.440 19.440 20.475 -1.035 RESID 123 (A): H 8.050 8.050 7.947 0.103 RESID 124 (V): N 119.580 119.580 124.058 -4.478 RESID 124 (V): HA 4.110 4.110 4.488 -0.378 RESID 124 (V): C 176.310 176.310 174.968 1.342 RESID 124 (V): CA 62.180 62.180 62.056 0.124 RESID 124 (V): CB 32.740 32.740 33.676 -0.936 RESID 124 (V): H 8.120 8.120 8.357 -0.237 RESID 125 (V): N 124.550 124.550 124.933 -0.383 RESID 125 (V): HA 4.090 4.090 4.441 -0.351 RESID 125 (V): C 176.620 176.620 175.496 1.124 RESID 125 (V): CA 62.410 62.410 62.493 -0.083 RESID 125 (V): CB 32.650 32.650 33.594 -0.944 RESID 125 (V): H 8.260 8.260 8.388 -0.128 RESID 126 (G): N 113.040 113.040 114.499 -1.459 RESID 126 (G): C 174.620 174.620 173.636 0.984 RESID 126 (G): CA 45.260 45.260 44.903 0.357 RESID 126 (G): H 8.550 8.550 8.331 0.219 RESID 127 (G): N 108.320 108.320 108.912 -0.592 RESID 127 (G): C 174.310 174.310 174.755 -0.445 RESID 127 (G): CA 45.290 45.290 45.412 -0.122 RESID 127 (G): H 8.240 8.240 8.053 0.187 RESID 128 (L): N 121.600 121.600 120.588 1.012 RESID 128 (L): HA 4.330 4.330 4.395 -0.065 RESID 128 (L): C 177.960 177.960 176.600 1.360 RESID 128 (L): CA 55.000 55.000 55.842 -0.842 RESID 128 (L): CB 42.370 42.370 42.708 -0.338 RESID 128 (L): H 8.220 8.220 8.006 0.214 RESID 129 (G): N 109.570 109.570 104.489 5.081 RESID 129 (G): C 174.680 174.680 174.091 0.589 RESID 129 (G): CA 46.070 46.070 44.404 1.666 RESID 129 (G): H 8.490 8.490 8.004 0.486 RESID 130 (G): N 108.930 108.930 107.573 1.357 RESID 130 (G): C 173.790 173.790 174.151 -0.361 RESID 130 (G): CA 45.090 45.090 45.044 0.046 RESID 130 (G): H 8.310 8.310 8.622 -0.312 RESID 131 (Y): N 117.690 117.690 119.154 -1.464 RESID 131 (Y): HA 4.460 4.460 4.703 -0.243 RESID 131 (Y): C 175.500 175.500 175.385 0.115 RESID 131 (Y): CA 57.990 57.990 56.716 1.274 RESID 131 (Y): CB 39.980 39.980 39.896 0.084 RESID 131 (Y): H 7.770 7.770 7.987 -0.217 RESID 132 (M): N 120.920 120.920 121.770 -0.850 RESID 132 (M): HA 4.520 4.520 4.684 -0.164 RESID 132 (M): C 172.910 172.910 174.401 -1.491 RESID 132 (M): CA 53.730 53.730 54.957 -1.227 RESID 132 (M): CB 34.590 34.590 33.202 1.388 RESID 132 (M): H 9.060 9.060 8.435 0.625 RESID 133 (L): N 121.230 121.230 128.551 -7.321 RESID 133 (L): HA 4.490 4.490 5.027 -0.537 RESID 133 (L): C 178.220 178.220 176.623 1.597 RESID 133 (L): CA 53.370 53.370 54.250 -0.880 RESID 133 (L): CB 43.570 43.570 43.511 0.059 RESID 133 (L): H 8.070 8.070 8.527 -0.457 RESID 134 (G): N 114.740 114.740 113.706 1.034 RESID 134 (G): C 172.560 172.560 173.940 -1.380 RESID 134 (G): CA 44.970 44.970 44.877 0.093 RESID 134 (G): H 9.330 9.330 8.924 0.406 RESID 135 (S): N 112.910 112.910 114.720 -1.810 RESID 135 (S): HA 4.470 4.470 4.502 -0.032 RESID 135 (S): C 175.420 175.420 173.423 1.997 RESID 135 (S): CA 58.410 58.410 57.174 1.236 RESID 135 (S): CB 63.990 63.990 65.705 -1.715 RESID 135 (S): H 8.320 8.320 8.107 0.213 RESID 136 (V): N 121.940 121.940 121.478 0.462 RESID 136 (V): HA 4.060 4.060 3.808 0.252 RESID 136 (V): C 175.950 175.950 175.802 0.148 RESID 136 (V): CA 63.900 63.900 64.097 -0.197 RESID 136 (V): CB 32.160 32.160 31.867 0.293 RESID 136 (V): H 8.490 8.490 8.483 0.007 RESID 137 (M): N 125.490 125.490 125.027 0.463 RESID 137 (M): HA 4.800 4.800 4.688 0.112 RESID 137 (M): C 175.290 175.290 174.615 0.675 RESID 137 (M): CA 53.640 53.640 54.365 -0.725 RESID 137 (M): CB 36.990 36.990 36.578 0.412 RESID 137 (M): H 8.840 8.840 8.547 0.293 RESID 138 (S): N 116.140 116.140 115.383 0.757 RESID 138 (S): HA 4.330 4.330 4.378 -0.048 RESID 138 (S): C 174.340 174.340 174.107 0.233 RESID 138 (S): CA 58.700 58.700 58.686 0.014 RESID 138 (S): CB 63.090 63.090 63.958 -0.868 RESID 138 (S): H 8.410 8.410 8.391 0.019 RESID 139 (R): N 125.960 125.960 125.065 0.895 RESID 139 (R): HA 4.420 4.420 4.703 -0.283 RESID 139 (R): CA 54.950 54.950 53.575 1.375 RESID 139 (R): H 8.630 8.630 8.590 0.040 RESID 140 (P): HA 4.370 4.370 4.589 -0.219 RESID 140 (P): C 176.060 176.060 176.618 -0.558 RESID 140 (P): CA 62.450 62.450 62.441 0.009 RESID 140 (P): CB 32.250 32.250 32.638 -0.388 RESID 141 (L): N 125.110 125.110 120.863 4.247 RESID 141 (L): HA 4.570 4.570 4.549 0.021 RESID 141 (L): C 175.950 175.950 176.236 -0.286 RESID 141 (L): CA 54.370 54.370 55.310 -0.940 RESID 141 (L): CB 40.290 40.290 42.370 -2.080 RESID 141 (L): H 8.660 8.660 8.104 0.556 RESID 142 (I): N 122.550 122.550 120.743 1.807 RESID 142 (I): HA 3.960 3.960 4.170 -0.210 RESID 142 (I): C 173.690 173.690 174.925 -1.235 RESID 142 (I): CA 59.170 59.170 59.776 -0.606 RESID 142 (I): CB 39.730 39.730 39.150 0.580 RESID 142 (I): H 7.080 7.080 8.431 -1.351 RESID 143 (H): N 122.200 122.200 120.074 2.126 RESID 143 (H): HA 4.900 4.900 4.860 0.040 RESID 143 (H): C 174.570 174.570 175.003 -0.433 RESID 143 (H): CA 54.120 54.120 54.463 -0.343 RESID 143 (H): CB 29.190 29.190 28.875 0.315 RESID 143 (H): H 8.320 8.320 7.911 0.409 RESID 144 (F): N 125.520 125.520 124.835 0.685 RESID 144 (F): HA 4.190 4.190 4.426 -0.236 RESID 144 (F): C 176.970 176.970 176.509 0.461 RESID 144 (F): CA 59.940 59.940 58.497 1.443 RESID 144 (F): CB 40.040 40.040 39.383 0.657 RESID 144 (F): H 10.200 10.200 8.552 1.648 RESID 145 (G): N 108.640 108.640 106.361 2.279 RESID 145 (G): C 173.200 173.200 174.456 -1.256 RESID 145 (G): CA 45.660 45.660 44.912 0.748 RESID 145 (G): H 9.010 9.010 8.298 0.712 RESID 146 (N): N 114.690 114.690 118.053 -3.363 RESID 146 (N): HA 4.860 4.860 5.128 -0.268 RESID 146 (N): C 174.220 174.220 174.941 -0.721 RESID 146 (N): CA 52.540 52.540 51.674 0.866 RESID 146 (N): CB 41.480 41.480 40.302 1.178 RESID 146 (N): H 7.290 7.290 8.056 -0.766 RESID 147 (D): N 123.680 123.680 121.532 2.148 RESID 147 (D): HA 4.420 4.420 4.624 -0.204 RESID 147 (D): C 177.620 177.620 178.014 -0.394 RESID 147 (D): CA 57.750 57.750 56.604 1.146 RESID 147 (D): CB 41.050 41.050 40.858 0.192 RESID 147 (D): H 8.970 8.970 8.844 0.126 RESID 148 (Y): N 119.920 119.920 121.894 -1.974 RESID 148 (Y): HA 4.210 4.210 4.303 -0.093 RESID 148 (Y): C 177.990 177.990 177.191 0.799 RESID 148 (Y): CA 61.630 61.630 61.526 0.104 RESID 148 (Y): CB 37.570 37.570 38.600 -1.030 RESID 148 (Y): H 8.350 8.350 8.204 0.146 RESID 149 (E): N 119.510 119.510 116.980 2.530 RESID 149 (E): HA 3.520 3.520 3.752 -0.232 RESID 149 (E): C 177.750 177.750 178.872 -1.122 RESID 149 (E): CA 59.780 59.780 59.922 -0.142 RESID 149 (E): CB 29.370 29.370 28.436 0.934 RESID 149 (E): H 8.240 8.240 8.842 -0.602 RESID 150 (D): N 117.840 117.840 120.667 -2.827 RESID 150 (D): HA 4.650 4.650 4.838 -0.188 RESID 150 (D): C 178.970 178.970 178.755 0.215 RESID 150 (D): CA 58.630 58.630 57.265 1.365 RESID 150 (D): CB 41.040 41.040 41.008 0.032 RESID 150 (D): H 7.980 7.980 7.620 0.360 RESID 151 (R): N 119.690 119.690 119.287 0.403 RESID 151 (R): HA 3.980 3.980 4.144 -0.164 RESID 151 (R): C 177.590 177.590 178.620 -1.030 RESID 151 (R): CA 59.510 59.510 58.909 0.601 RESID 151 (R): CB 29.870 29.870 30.509 -0.639 RESID 151 (R): H 8.110 8.110 7.725 0.385 RESID 152 (Y): N 121.040 121.040 122.436 -1.396 RESID 152 (Y): HA 3.850 3.850 3.879 -0.029 RESID 152 (Y): C 179.570 179.570 177.551 2.019 RESID 152 (Y): CA 61.980 61.980 61.501 0.479 RESID 152 (Y): CB 38.480 38.480 37.901 0.579 RESID 152 (Y): H 8.420 8.420 8.407 0.013 RESID 153 (Y): N 119.300 119.300 119.095 0.205 RESID 153 (Y): HA 4.260 4.260 4.011 0.249 RESID 153 (Y): C 176.530 176.530 177.192 -0.662 RESID 153 (Y): CA 61.260 61.260 61.341 -0.081 RESID 153 (Y): CB 38.490 38.490 38.553 -0.062 RESID 153 (Y): H 8.820 8.820 7.806 1.014 RESID 154 (R): N 116.710 116.710 117.408 -0.698 RESID 154 (R): HA 3.710 3.710 3.625 0.085 RESID 154 (R): C 179.210 179.210 178.347 0.863 RESID 154 (R): CA 59.760 59.760 58.847 0.913 RESID 154 (R): CB 29.640 29.640 30.154 -0.514 RESID 154 (R): H 7.700 7.700 7.636 0.064 RESID 155 (E): N 115.840 115.840 115.703 0.137 RESID 155 (E): HA 4.080 4.080 4.338 -0.258 RESID 155 (E): C 177.470 177.470 177.300 0.170 RESID 155 (E): CA 57.960 57.960 57.703 0.257 RESID 155 (E): CB 29.970 29.970 30.267 -0.297 RESID 155 (E): H 8.050 8.050 7.647 0.403 RESID 156 (N): N 115.060 115.060 117.888 -2.828 RESID 156 (N): HA 4.610 4.610 4.744 -0.134 RESID 156 (N): C 174.980 174.980 176.190 -1.210 RESID 156 (N): CA 54.290 54.290 53.640 0.650 RESID 156 (N): CB 40.820 40.820 38.330 2.490 RESID 156 (N): H 7.540 7.540 7.934 -0.394 RESID 157 (M): N 119.300 119.300 118.182 1.118 RESID 157 (M): HA 3.600 3.600 4.420 -0.820 RESID 157 (M): C 176.300 176.300 177.039 -0.739 RESID 157 (M): CA 59.740 59.740 57.773 1.967 RESID 157 (M): CB 32.290 32.290 31.724 0.566 RESID 157 (M): H 7.550 7.550 7.521 0.029 RESID 158 (Y): N 114.090 114.090 117.929 -3.839 RESID 158 (Y): HA 4.210 4.210 4.238 -0.028 RESID 158 (Y): C 175.940 175.940 176.128 -0.188 RESID 158 (Y): CA 59.100 59.100 59.349 -0.249 RESID 158 (Y): CB 36.470 36.470 37.655 -1.185 RESID 158 (Y): H 7.620 7.620 7.990 -0.370 RESID 159 (R): N 118.560 118.560 117.660 0.900 RESID 159 (R): HA 4.050 4.050 3.894 0.156 RESID 159 (R): C 176.560 176.560 175.103 1.457 RESID 159 (R): CA 56.220 56.220 55.457 0.763 RESID 159 (R): CB 30.520 30.520 28.701 1.819 RESID 159 (R): H 7.480 7.480 6.856 0.624 RESID 160 (Y): N 120.140 120.140 120.725 -0.585 RESID 160 (Y): HA 5.060 5.060 4.801 0.259 RESID 160 (Y): CA 54.140 54.140 54.836 -0.696 RESID 160 (Y): CB 35.900 35.900 39.988 -4.088 RESID 160 (Y): H 7.400 7.400 7.321 0.079 RESID 161 (P): HA 4.650 4.650 4.611 0.039 RESID 161 (P): C 175.530 175.530 176.265 -0.735 RESID 161 (P): CA 63.670 63.670 62.537 1.133 RESID 161 (P): CB 32.920 32.920 33.383 -0.463 RESID 162 (N): N 115.570 115.570 115.338 0.232 RESID 162 (N): HA 4.740 4.740 4.797 -0.057 RESID 162 (N): C 172.810 172.810 175.493 -2.683 RESID 162 (N): CA 51.610 51.610 53.827 -2.217 RESID 162 (N): CB 37.810 37.810 40.103 -2.293 RESID 162 (N): H 8.480 8.480 8.598 -0.118 RESID 163 (Q): N 113.330 113.330 117.836 -4.506 RESID 163 (Q): HA 4.500 4.500 4.402 0.098 RESID 163 (Q): C 174.750 174.750 175.148 -0.398 RESID 163 (Q): CA 54.150 54.150 54.749 -0.599 RESID 163 (Q): CB 33.940 33.940 30.192 3.748 RESID 163 (Q): H 7.310 7.310 7.805 -0.495 RESID 164 (V): N 112.180 112.180 113.148 -0.968 RESID 164 (V): HA 4.870 4.870 4.211 0.659 RESID 164 (V): C 173.940 173.940 173.608 0.332 RESID 164 (V): CA 58.590 58.590 60.777 -2.187 RESID 164 (V): CB 33.750 33.750 34.055 -0.305 RESID 164 (V): H 8.550 8.550 7.987 0.563 RESID 165 (Y): N 120.850 120.850 122.733 -1.883 RESID 165 (Y): HA 5.570 5.570 5.138 0.432 RESID 165 (Y): C 174.570 174.570 175.440 -0.870 RESID 165 (Y): CA 57.020 57.020 56.674 0.346 RESID 165 (Y): CB 41.700 41.700 39.695 2.005 RESID 165 (Y): H 8.240 8.240 7.870 0.370 RESID 166 (Y): N 111.060 111.060 119.626 -8.566 RESID 166 (Y): HA 4.780 4.780 5.219 -0.439 RESID 166 (Y): CA 55.860 55.860 55.468 0.392 RESID 166 (Y): CB 40.310 40.310 40.736 -0.425 RESID 166 (Y): H 8.570 8.570 8.411 0.159 RESID 167 (R): HA 4.610 4.610 4.653 -0.043 RESID 167 (R): CA 53.390 53.390 52.922 0.468 RESID 167 (R): CB 29.880 29.880 30.559 -0.679 RESID 168 (P): HA 4.590 4.590 4.237 0.353 RESID 168 (P): C 178.080 178.080 177.275 0.805 RESID 168 (P): CA 63.450 63.450 62.096 1.353 RESID 168 (P): CB 32.590 32.590 32.414 0.176 RESID 169 (V): N 119.390 119.390 121.839 -2.449 RESID 169 (V): HA 4.260 4.260 3.449 0.811 RESID 169 (V): CA 64.950 64.950 62.885 2.065 RESID 169 (V): CB 32.420 32.420 31.465 0.955 RESID 169 (V): H 8.620 8.620 8.359 0.261 RESID 170 (D): C 173.380 173.380 175.821 -2.441 RESID 170 (D): CA 53.170 53.170 54.954 -1.784 RESID 170 (D): CB 38.660 38.660 40.301 -1.641 RESID 171 (Q): N 120.230 120.230 119.110 1.120 RESID 171 (Q): HA 4.440 4.440 4.367 0.073 RESID 171 (Q): CA 53.480 53.480 55.164 -1.684 RESID 171 (Q): H 7.940 7.940 7.234 0.706 RESID 173 (S): HA 4.580 4.580 4.392 0.188 RESID 173 (S): CA 59.150 59.150 56.939 2.211 RESID 173 (S): CB 64.020 64.020 64.145 -0.125 RESID 174 (N): HA 4.720 4.720 4.561 0.159 RESID 174 (N): C 173.900 173.900 176.682 -2.782 RESID 174 (N): CA 52.270 52.270 53.497 -1.227 RESID 174 (N): CB 40.220 40.220 38.999 1.221 RESID 175 (Q): N 119.830 119.830 119.863 -0.033 RESID 175 (Q): C 176.830 176.830 177.748 -0.918 RESID 175 (Q): CA 59.030 59.030 59.356 -0.326 RESID 175 (Q): H 8.620 8.620 8.758 -0.138 RESID 176 (N): N 117.150 117.150 116.826 0.324 RESID 176 (N): HA 4.210 4.210 4.263 -0.053 RESID 176 (N): C 177.870 177.870 177.059 0.811 RESID 176 (N): CA 56.490 56.490 56.079 0.411 RESID 176 (N): CB 37.680 37.680 37.740 -0.060 RESID 176 (N): H 8.400 8.400 8.584 -0.184 RESID 177 (N): N 118.450 118.450 117.981 0.469 RESID 177 (N): HA 4.550 4.550 4.488 0.062 RESID 177 (N): CA 56.000 56.000 56.503 -0.503 RESID 177 (N): CB 38.030 38.030 38.601 -0.571 RESID 177 (N): H 8.590 8.590 7.527 1.063 RESID 178 (F): C 177.640 177.640 177.407 0.233 RESID 178 (F): CA 60.890 60.890 60.239 0.651 RESID 179 (V): N 120.360 120.360 121.747 -1.387 RESID 179 (V): HA 3.440 3.440 3.142 0.298 RESID 179 (V): C 176.790 176.790 178.020 -1.230 RESID 179 (V): CA 67.570 67.570 66.418 1.153 RESID 179 (V): CB 31.950 31.950 31.234 0.716 RESID 179 (V): H 8.900 8.900 7.947 0.953 RESID 180 (H): N 116.660 116.660 117.576 -0.916 RESID 180 (H): HA 4.300 4.300 4.261 0.039 RESID 180 (H): C 176.980 176.980 177.083 -0.103 RESID 180 (H): CA 59.300 59.300 59.270 0.030 RESID 180 (H): CB 28.350 28.350 30.359 -2.009 RESID 180 (H): H 8.370 8.370 8.012 0.358 RESID 181 (D): N 118.500 118.500 120.290 -1.790 RESID 181 (D): HA 4.540 4.540 4.541 -0.001 RESID 181 (D): C 176.030 176.030 178.290 -2.260 RESID 181 (D): CA 57.230 57.230 57.052 0.178 RESID 181 (D): CB 40.980 40.980 40.953 0.027 RESID 181 (D): H 7.530 7.530 7.928 -0.398 RESID 182 (C): N 119.410 119.410 118.204 1.206 RESID 182 (C): HA 4.670 4.670 4.558 0.112 RESID 182 (C): C 177.170 177.170 177.035 0.135 RESID 182 (C): CA 58.660 58.660 61.271 -2.611 RESID 182 (C): CB 40.730 40.730 26.308 14.422 RESID 182 (C): H 8.030 8.030 8.406 -0.376 RESID 183 (V): N 124.440 124.440 122.017 2.423 RESID 183 (V): HA 3.610 3.610 3.739 -0.129 RESID 183 (V): C 176.980 176.980 177.340 -0.360 RESID 183 (V): CA 66.470 66.470 65.877 0.593 RESID 183 (V): CB 31.920 31.920 31.349 0.571 RESID 183 (V): H 9.150 9.150 7.688 1.462 RESID 184 (N): N 115.940 115.940 117.491 -1.551 RESID 184 (N): HA 4.280 4.280 4.464 -0.184 RESID 184 (N): C 177.630 177.630 177.577 0.053 RESID 184 (N): CA 56.550 56.550 55.799 0.751 RESID 184 (N): CB 38.820 38.820 38.519 0.301 RESID 184 (N): H 7.640 7.640 7.412 0.228 RESID 185 (I): N 116.240 116.240 120.659 -4.419 RESID 185 (I): HA 3.790 3.790 3.723 0.067 RESID 185 (I): C 177.450 177.450 177.800 -0.350 RESID 185 (I): CA 61.530 61.530 63.865 -2.335 RESID 185 (I): CB 37.060 37.060 36.632 0.428 RESID 185 (I): H 8.310 8.310 7.599 0.711 RESID 186 (T): N 117.950 117.950 115.654 2.296 RESID 186 (T): HA 4.010 4.010 4.182 -0.172 RESID 186 (T): C 177.170 177.170 177.068 0.102 RESID 186 (T): CA 68.360 68.360 67.042 1.318 RESID 186 (T): CB 68.220 68.220 68.862 -0.642 RESID 186 (T): H 7.980 7.980 7.734 0.246 RESID 187 (V): N 118.820 118.820 119.345 -0.525 RESID 187 (V): HA 3.770 3.770 3.934 -0.164 RESID 187 (V): C 177.150 177.150 177.044 0.106 RESID 187 (V): CA 66.040 66.040 64.868 1.172 RESID 187 (V): CB 31.310 31.310 31.087 0.223 RESID 187 (V): H 8.510 8.510 7.521 0.989 RESID 188 (K): N 120.040 120.040 119.139 0.901 RESID 188 (K): HA 4.240 4.240 4.127 0.113 RESID 188 (K): C 176.870 176.870 176.974 -0.104 RESID 188 (K): CA 57.250 57.250 56.996 0.254 RESID 188 (K): CB 32.550 32.550 32.422 0.128 RESID 188 (K): H 7.400 7.400 7.646 -0.246 RESID 199 (E): N 120.200 120.200 123.997 -3.797 RESID 199 (E): HA 4.320 4.320 3.992 0.328 RESID 199 (E): C 175.350 175.350 176.445 -1.095 RESID 199 (E): CA 56.160 56.160 55.827 0.333 RESID 199 (E): CB 30.890 30.890 29.939 0.951 RESID 199 (E): H 8.210 8.210 8.479 -0.269 RESID 200 (N): N 116.110 116.110 117.987 -1.877 RESID 200 (N): HA 4.490 4.490 4.383 0.107 RESID 200 (N): C 174.550 174.550 174.767 -0.217 RESID 200 (N): CA 53.650 53.650 53.222 0.428 RESID 200 (N): CB 37.650 37.650 37.892 -0.242 RESID 200 (N): H 8.550 8.550 8.328 0.222 RESID 201 (F): N 118.760 118.760 116.334 2.426 RESID 201 (F): HA 5.250 5.250 4.293 0.957 RESID 201 (F): C 176.890 176.890 176.829 0.061 RESID 201 (F): CA 56.260 56.260 57.966 -1.706 RESID 201 (F): CB 39.450 39.450 39.201 0.249 RESID 201 (F): H 8.070 8.070 7.558 0.512 RESID 202 (T): N 114.850 114.850 116.066 -1.216 RESID 202 (T): HA 4.580 4.580 4.347 0.233 RESID 202 (T): C 175.130 175.130 175.768 -0.638 RESID 202 (T): CA 60.520 60.520 62.659 -2.139 RESID 202 (T): CB 71.820 71.820 69.783 2.037 RESID 202 (T): H 9.400 9.400 8.420 0.980 RESID 203 (E): N 119.840 119.840 121.868 -2.028 RESID 203 (E): HA 4.040 4.040 4.014 0.026 RESID 203 (E): C 178.710 178.710 177.930 0.780 RESID 203 (E): CA 59.770 59.770 59.750 0.020 RESID 203 (E): CB 29.200 29.200 29.005 0.195 RESID 203 (E): H 9.020 9.020 8.890 0.130 RESID 204 (T): N 115.470 115.470 113.331 2.139 RESID 204 (T): HA 3.810 3.810 4.273 -0.463 RESID 204 (T): C 175.160 175.160 176.657 -1.497 RESID 204 (T): CA 66.190 66.190 65.252 0.938 RESID 204 (T): CB 68.840 68.840 68.521 0.319 RESID 204 (T): H 7.940 7.940 8.197 -0.257 RESID 205 (D): N 119.510 119.510 123.185 -3.675 RESID 205 (D): HA 4.480 4.480 4.523 -0.043 RESID 205 (D): C 177.520 177.520 178.324 -0.804 RESID 205 (D): CA 57.500 57.500 57.264 0.236 RESID 205 (D): CB 41.510 41.510 40.015 1.495 RESID 205 (D): H 7.560 7.560 8.388 -0.828 RESID 206 (I): N 119.500 119.500 119.090 0.410 RESID 206 (I): HA 3.460 3.460 3.835 -0.375 RESID 206 (I): C 177.090 177.090 177.771 -0.681 RESID 206 (I): CA 64.570 64.570 65.527 -0.957 RESID 206 (I): CB 37.290 37.290 37.756 -0.466 RESID 206 (I): H 8.160 8.160 8.165 -0.005 RESID 207 (K): N 119.160 119.160 120.416 -1.256 RESID 207 (K): HA 4.050 4.050 4.120 -0.070 RESID 207 (K): C 179.780 179.780 178.816 0.964 RESID 207 (K): CA 59.090 59.090 59.712 -0.622 RESID 207 (K): CB 32.180 32.180 32.407 -0.227 RESID 207 (K): H 7.670 7.670 7.718 -0.048 RESID 208 (I): N 119.070 119.070 119.771 -0.701 RESID 208 (I): HA 3.760 3.760 3.884 -0.124 RESID 208 (I): C 177.870 177.870 177.866 0.004 RESID 208 (I): CA 63.980 63.980 64.540 -0.560 RESID 208 (I): CB 37.780 37.780 37.991 -0.211 RESID 208 (I): H 7.690 7.690 7.294 0.396 RESID 209 (M): N 118.890 118.890 119.011 -0.121 RESID 209 (M): HA 3.760 3.760 3.617 0.143 RESID 209 (M): C 177.920 177.920 177.881 0.039 RESID 209 (M): CA 59.020 59.020 58.162 0.858 RESID 209 (M): CB 32.990 32.990 31.954 1.036 RESID 209 (M): H 8.850 8.850 8.789 0.061 RESID 210 (E): N 117.940 117.940 117.953 -0.013 RESID 210 (E): HA 3.670 3.670 4.055 -0.385 RESID 210 (E): C 178.230 178.230 179.105 -0.875 RESID 210 (E): CA 60.740 60.740 59.680 1.060 RESID 210 (E): CB 28.930 28.930 29.082 -0.152 RESID 210 (E): H 8.540 8.540 7.893 0.647 RESID 211 (R): N 116.430 116.430 121.064 -4.634 RESID 211 (R): HA 4.200 4.200 4.046 0.154 RESID 211 (R): C 179.080 179.080 178.782 0.298 RESID 211 (R): CA 58.390 58.390 59.354 -0.964 RESID 211 (R): CB 30.430 30.430 30.232 0.198 RESID 211 (R): H 7.240 7.240 7.358 -0.118 RESID 212 (V): N 120.190 120.190 119.975 0.215 RESID 212 (V): HA 3.470 3.470 3.366 0.104 RESID 212 (V): C 177.760 177.760 177.268 0.492 RESID 212 (V): CA 66.300 66.300 65.684 0.616 RESID 212 (V): CB 32.790 32.790 31.533 1.257 RESID 212 (V): H 8.050 8.050 8.055 -0.005 RESID 213 (V): N 119.080 119.080 119.066 0.014 RESID 213 (V): HA 3.680 3.680 3.519 0.161 RESID 213 (V): C 177.530 177.530 177.462 0.068 RESID 213 (V): CA 65.980 65.980 66.455 -0.475 RESID 213 (V): CB 31.040 31.040 31.624 -0.584 RESID 213 (V): H 9.200 9.200 7.383 1.817 RESID 214 (E): N 120.860 120.860 120.754 0.106 RESID 214 (E): HA 3.550 3.550 3.880 -0.330 RESID 214 (E): C 177.540 177.540 178.732 -1.192 RESID 214 (E): CA 60.980 60.980 59.888 1.092 RESID 214 (E): CB 29.190 29.190 29.564 -0.374 RESID 214 (E): H 7.880 7.880 8.200 -0.320 RESID 215 (Q): N 114.450 114.450 117.789 -3.339 RESID 215 (Q): HA 3.960 3.960 4.024 -0.064 RESID 215 (Q): C 178.900 178.900 178.667 0.233 RESID 215 (Q): CA 58.610 58.610 58.455 0.155 RESID 215 (Q): CB 27.690 27.690 27.706 -0.016 RESID 215 (Q): H 7.060 7.060 8.348 -1.288 RESID 216 (M): N 119.440 119.440 118.001 1.439 RESID 216 (M): HA 4.140 4.140 4.237 -0.097 RESID 216 (M): C 178.310 178.310 177.953 0.357 RESID 216 (M): CA 59.710 59.710 58.331 1.379 RESID 216 (M): CB 34.550 34.550 32.290 2.260 RESID 216 (M): H 7.920 7.920 7.311 0.609 RESID 217 (C): N 118.970 118.970 118.421 0.549 RESID 217 (C): HA 4.380 4.380 3.984 0.396 RESID 217 (C): C 176.910 176.910 177.300 -0.390 RESID 217 (C): CA 59.860 59.860 63.069 -3.209 RESID 217 (C): CB 41.940 41.940 26.540 15.400 RESID 217 (C): H 9.240 9.240 8.018 1.222 RESID 218 (I): N 123.890 123.890 117.713 6.177 RESID 218 (I): HA 3.500 3.500 3.905 -0.405 RESID 218 (I): C 177.990 177.990 177.434 0.556 RESID 218 (I): CA 66.820 66.820 65.168 1.651 RESID 218 (I): CB 38.080 38.080 37.253 0.827 RESID 218 (I): H 8.310 8.310 8.016 0.294 RESID 219 (T): N 118.720 118.720 114.754 3.966 RESID 219 (T): HA 3.900 3.900 3.910 -0.010 RESID 219 (T): C 176.710 176.710 176.690 0.020 RESID 219 (T): CA 67.190 67.190 67.274 -0.084 RESID 219 (T): CB 68.130 68.130 68.600 -0.471 RESID 219 (T): H 8.080 8.080 7.895 0.185 RESID 220 (Q): N 122.330 122.330 119.168 3.162 RESID 220 (Q): HA 3.620 3.620 4.127 -0.507 RESID 220 (Q): C 177.170 177.170 177.939 -0.769 RESID 220 (Q): CA 58.660 58.660 58.801 -0.141 RESID 220 (Q): CB 28.140 28.140 28.419 -0.279 RESID 220 (Q): H 8.750 8.750 7.654 1.096 RESID 221 (Y): N 120.710 120.710 121.338 -0.628 RESID 221 (Y): HA 2.880 2.880 4.254 -1.374 RESID 221 (Y): C 178.180 178.180 177.570 0.610 RESID 221 (Y): CA 62.050 62.050 60.748 1.302 RESID 221 (Y): CB 36.970 36.970 38.153 -1.183 RESID 221 (Y): H 8.610 8.610 7.522 1.088 RESID 222 (Q): N 120.070 120.070 116.944 3.126 RESID 222 (Q): HA 3.710 3.710 3.636 0.074 RESID 222 (Q): C 178.660 178.660 178.786 -0.126 RESID 222 (Q): CA 59.080 59.080 58.584 0.496 RESID 222 (Q): CB 27.470 27.470 27.599 -0.129 RESID 222 (Q): H 8.210 8.210 8.799 -0.589 RESID 223 (R): N 118.900 118.900 118.265 0.635 RESID 223 (R): HA 3.950 3.950 4.128 -0.178 RESID 223 (R): C 179.570 179.570 178.572 0.998 RESID 223 (R): CA 59.190 59.190 59.161 0.029 RESID 223 (R): CB 30.440 30.440 30.332 0.108 RESID 223 (R): H 8.030 8.030 7.496 0.534 RESID 224 (E): N 117.480 117.480 119.135 -1.655 RESID 224 (E): HA 4.010 4.010 4.205 -0.195 RESID 224 (E): C 178.890 178.890 178.507 0.383 RESID 224 (E): CA 57.740 57.740 59.112 -1.372 RESID 224 (E): CB 29.890 29.890 29.313 0.577 RESID 224 (E): H 8.260 8.260 7.435 0.825 RESID 225 (S): N 114.930 114.930 115.996 -1.066 RESID 225 (S): HA 3.950 3.950 4.211 -0.261 RESID 225 (S): C 175.620 175.620 176.569 -0.949 RESID 225 (S): CA 61.020 61.020 62.324 -1.304 RESID 225 (S): CB 62.680 62.680 62.913 -0.233 RESID 225 (S): H 8.310 8.310 8.753 -0.443 RESID 226 (Q): N 120.300 120.300 119.459 0.841 RESID 226 (Q): HA 4.120 4.120 4.046 0.074 RESID 226 (Q): C 177.260 177.260 178.396 -1.136 RESID 226 (Q): CA 57.910 57.910 58.619 -0.709 RESID 226 (Q): CB 28.280 28.280 27.840 0.440 RESID 226 (Q): H 7.620 7.620 7.772 -0.152 RESID 227 (A): N 120.920 120.920 122.407 -1.487 RESID 227 (A): HA 4.150 4.150 4.217 -0.067 RESID 227 (A): C 178.710 178.710 179.907 -1.197 RESID 227 (A): CA 53.900 53.900 54.740 -0.840 RESID 227 (A): CB 18.480 18.480 17.969 0.511 RESID 227 (A): H 7.590 7.590 7.685 -0.095 RESID 228 (Y): N 118.610 118.610 119.783 -1.173 RESID 228 (Y): HA 4.210 4.210 4.179 0.031 RESID 228 (Y): C 176.800 176.800 177.102 -0.302 RESID 228 (Y): CA 59.850 59.850 61.326 -1.476 RESID 228 (Y): CB 38.680 38.680 38.585 0.095 RESID 228 (Y): H 7.920 7.920 8.294 -0.374 RESID 229 (Y): N 118.570 118.570 117.712 0.858 RESID 229 (Y): HA 4.360 4.360 3.949 0.411 RESID 229 (Y): C 176.350 176.350 177.135 -0.785 RESID 229 (Y): CA 59.010 59.010 61.415 -2.405 RESID 229 (Y): CB 38.220 38.220 38.950 -0.730 RESID 229 (Y): H 7.860 7.860 8.103 -0.243 RESID 230 (Q): N 119.850 119.850 117.037 2.813 RESID 230 (Q): HA 4.210 4.210 4.062 0.148 RESID 230 (Q): C 176.050 176.050 176.486 -0.436 RESID 230 (Q): CA 56.250 56.250 58.255 -2.005 RESID 230 (Q): CB 28.860 28.860 29.652 -0.792 RESID 230 (Q): H 7.920 7.920 8.243 -0.323 RESID 231 (R): N 120.850 120.850 116.238 4.612 RESID 231 (R): HA 4.240 4.240 4.548 -0.308 RESID 231 (R): C 176.890 176.890 177.183 -0.293 RESID 231 (R): CA 56.640 56.640 55.423 1.217 RESID 231 (R): CB 30.690 30.690 32.216 -1.526 RESID 231 (R): H 7.980 7.980 7.686 0.294 RESID 232 (G): N 109.450 109.450 109.176 0.274 RESID 232 (G): C 173.560 173.560 174.185 -0.625 RESID 232 (G): CA 45.140 45.140 45.381 -0.241 RESID 232 (G): H 8.250 8.250 8.912 -0.662 RESID 233 (A): N 124.050 124.050 122.983 1.067 RESID 233 (A): HA 4.340 4.340 4.596 -0.256 RESID 233 (A): C 176.870 176.870 176.666 0.204 RESID 233 (A): CA 52.390 52.390 52.486 -0.096 RESID 233 (A): CB 19.440 19.440 19.773 -0.333 RESID 233 (A): H 8.080 8.080 7.974 0.106 N HA C CA CB H RESID 94 (L): -0.093 -0.026 0.426 -0.187 -0.433 -0.111 RESID 95 (V): -0.464 0.004 ----- 0.192 1.000 -0.020 RESID 96 (P): ----- -0.156 0.037 0.322 0.224 ----- RESID 97 (R): -0.718 -0.037 0.184 0.102 -0.146 0.103 RESID 98 (G): 1.788 ----- 0.498 0.091 ----- -0.217 RESID 99 (S): -0.433 -0.287 1.762 0.171 -1.010 0.332 RESID 100 (H): -0.612 0.017 0.525 -0.975 -1.464 0.148 RESID 101 (M): -3.552 -0.155 1.227 -0.156 -0.312 -0.069 RESID 102 (S): -1.124 0.021 1.130 0.357 -0.715 0.037 RESID 103 (N): -0.499 -0.257 0.840 -0.187 -1.963 -0.146 RESID 104 (K): 1.273 -0.318 ----- -0.643 -0.186 -0.067 RESID 105 (P): ----- 0.084 0.408 -0.916 0.297 ----- RESID 106 (S): 3.115 0.168 0.518 -0.656 1.557 0.222 RESID 107 (K): 3.036 0.200 ----- -1.038 -0.378 0.254 RESID 108 (P): ----- -0.167 1.003 -0.068 -0.266 ----- RESID 109 (K): -0.220 -0.194 1.179 0.208 -1.487 0.243 RESID 110 (T): -3.021 -0.132 -0.734 -0.671 0.400 -0.134 RESID 111 (N): -0.733 -0.236 0.895 -0.379 -2.181 -0.040 RESID 112 (M): -0.833 -0.124 1.727 -0.018 -1.357 -0.001 RESID 113 (K): -2.870 -0.616 1.042 0.241 -0.439 -0.147 RESID 114 (H): 0.709 -0.022 1.126 -0.436 -0.619 0.065 RESID 115 (V): -0.614 -0.314 0.624 -0.599 -0.967 -0.368 RESID 116 (A): -0.159 -0.406 2.004 0.668 -1.096 0.109 RESID 117 (G): 1.236 ----- -0.265 -0.472 ----- -2.125 RESID 118 (A): 0.272 -1.206 0.553 0.219 -1.194 -2.441 RESID 119 (A): 0.119 -1.020 1.003 0.084 -0.981 -2.372 RESID 120 (A): -0.100 -1.039 0.560 -0.220 -0.592 -2.554 RESID 121 (A): -0.388 -0.982 0.992 0.643 -1.077 -2.318 RESID 122 (G): 0.452 ----- -0.505 -0.695 ----- -1.834 RESID 123 (A): -1.772 -0.255 1.549 -0.021 -1.035 0.103 RESID 124 (V): -4.478 -0.378 1.342 0.124 -0.936 -0.237 RESID 125 (V): -0.383 -0.351 1.124 -0.083 -0.944 -0.128 RESID 126 (G): -1.459 ----- 0.984 0.357 ----- 0.219 RESID 127 (G): -0.592 ----- -0.445 -0.122 ----- 0.187 RESID 128 (L): 1.012 -0.065 1.360 -0.842 -0.338 0.214 RESID 129 (G): 5.081 ----- 0.589 1.666 ----- 0.486 RESID 130 (G): 1.357 ----- -0.361 0.046 ----- -0.312 RESID 131 (Y): -1.464 -0.243 0.115 1.274 0.084 -0.217 RESID 132 (M): -0.850 -0.164 -1.491 -1.227 1.388 0.625 RESID 133 (L): -7.321 -0.537 1.597 -0.880 0.059 -0.457 RESID 134 (G): 1.034 ----- -1.380 0.093 ----- 0.406 RESID 135 (S): -1.810 -0.032 1.997 1.236 -1.715 0.213 RESID 136 (V): 0.462 0.252 0.148 -0.197 0.293 0.007 RESID 137 (M): 0.463 0.112 0.675 -0.725 0.412 0.293 RESID 138 (S): 0.757 -0.048 0.233 0.014 -0.868 0.019 RESID 139 (R): 0.895 -0.283 ----- 1.375 ----- 0.040 RESID 140 (P): ----- -0.219 -0.558 0.009 -0.388 ----- RESID 141 (L): 4.247 0.021 -0.286 -0.940 -2.080 0.556 RESID 142 (I): 1.807 -0.210 -1.235 -0.606 0.580 -1.351 RESID 143 (H): 2.126 0.040 -0.433 -0.343 0.315 0.409 RESID 144 (F): 0.685 -0.236 0.461 1.443 0.657 1.648 RESID 145 (G): 2.279 ----- -1.256 0.748 ----- 0.712 RESID 146 (N): -3.363 -0.268 -0.721 0.866 1.178 -0.766 RESID 147 (D): 2.148 -0.204 -0.394 1.146 0.192 0.126 RESID 148 (Y): -1.974 -0.093 0.799 0.104 -1.030 0.146 RESID 149 (E): 2.530 -0.232 -1.122 -0.142 0.934 -0.602 RESID 150 (D): -2.827 -0.188 0.215 1.365 0.032 0.360 RESID 151 (R): 0.403 -0.164 -1.030 0.601 -0.639 0.385 RESID 152 (Y): -1.396 -0.029 2.019 0.479 0.579 0.013 RESID 153 (Y): 0.205 0.249 -0.662 -0.081 -0.062 1.014 RESID 154 (R): -0.698 0.085 0.863 0.913 -0.514 0.064 RESID 155 (E): 0.137 -0.258 0.170 0.257 -0.297 0.403 RESID 156 (N): -2.828 -0.134 -1.210 0.650 2.490 -0.394 RESID 157 (M): 1.118 -0.820 -0.739 1.967 0.566 0.029 RESID 158 (Y): -3.839 -0.028 -0.188 -0.249 -1.185 -0.370 RESID 159 (R): 0.900 0.156 1.457 0.763 1.819 0.624 RESID 160 (Y): -0.585 0.259 ----- -0.696 -4.088 0.079 RESID 161 (P): ----- 0.039 -0.735 1.133 -0.463 ----- RESID 162 (N): 0.232 -0.057 -2.683 -2.217 -2.293 -0.118 RESID 163 (Q): -4.506 0.098 -0.398 -0.599 3.748 -0.495 RESID 164 (V): -0.968 0.659 0.332 -2.187 -0.305 0.563 RESID 165 (Y): -1.883 0.432 -0.870 0.346 2.005 0.370 RESID 166 (Y): -8.566 -0.439 ----- 0.392 -0.425 0.159 RESID 167 (R): ----- -0.043 ----- 0.468 -0.679 ----- RESID 168 (P): ----- 0.353 0.805 1.353 0.176 ----- RESID 169 (V): -2.449 0.811 ----- 2.065 0.955 0.261 RESID 170 (D): ----- ----- -2.441 -1.784 -1.641 ----- RESID 171 (Q): 1.120 0.073 ----- -1.684 ----- 0.706 RESID 173 (S): ----- 0.188 ----- 2.211 -0.125 ----- RESID 174 (N): ----- 0.159 -2.782 -1.227 1.221 ----- RESID 175 (Q): -0.033 ----- -0.918 -0.326 ----- -0.138 RESID 176 (N): 0.324 -0.053 0.811 0.411 -0.060 -0.184 RESID 177 (N): 0.469 0.062 ----- -0.503 -0.571 1.063 RESID 178 (F): ----- ----- 0.233 0.651 ----- ----- RESID 179 (V): -1.387 0.298 -1.230 1.153 0.716 0.953 RESID 180 (H): -0.916 0.039 -0.103 0.030 -2.009 0.358 RESID 181 (D): -1.790 -0.001 -2.260 0.178 0.027 -0.398 RESID 182 (C): 1.206 0.112 0.135 -2.611 14.422 -0.376 RESID 183 (V): 2.423 -0.129 -0.360 0.593 0.571 1.462 RESID 184 (N): -1.551 -0.184 0.053 0.751 0.301 0.228 RESID 185 (I): -4.419 0.067 -0.350 -2.335 0.428 0.711 RESID 186 (T): 2.296 -0.172 0.102 1.318 -0.642 0.246 RESID 187 (V): -0.525 -0.164 0.106 1.172 0.223 0.989 RESID 188 (K): 0.901 0.113 -0.104 0.254 0.128 -0.246 RESID 199 (E): -3.797 0.328 -1.095 0.333 0.951 -0.269 RESID 200 (N): -1.877 0.107 -0.217 0.428 -0.242 0.222 RESID 201 (F): 2.426 0.957 0.061 -1.706 0.249 0.512 RESID 202 (T): -1.216 0.233 -0.638 -2.139 2.037 0.980 RESID 203 (E): -2.028 0.026 0.780 0.020 0.195 0.130 RESID 204 (T): 2.139 -0.463 -1.497 0.938 0.319 -0.257 RESID 205 (D): -3.675 -0.043 -0.804 0.236 1.495 -0.828 RESID 206 (I): 0.410 -0.375 -0.681 -0.957 -0.466 -0.005 RESID 207 (K): -1.256 -0.070 0.964 -0.622 -0.227 -0.048 RESID 208 (I): -0.701 -0.124 0.004 -0.560 -0.211 0.396 RESID 209 (M): -0.121 0.143 0.039 0.858 1.036 0.061 RESID 210 (E): -0.013 -0.385 -0.875 1.060 -0.152 0.647 RESID 211 (R): -4.634 0.154 0.298 -0.964 0.198 -0.118 RESID 212 (V): 0.215 0.104 0.492 0.616 1.257 -0.005 RESID 213 (V): 0.014 0.161 0.068 -0.475 -0.584 1.817 RESID 214 (E): 0.106 -0.330 -1.192 1.092 -0.374 -0.320 RESID 215 (Q): -3.339 -0.064 0.233 0.155 -0.016 -1.288 RESID 216 (M): 1.439 -0.097 0.357 1.379 2.260 0.609 RESID 217 (C): 0.549 0.396 -0.390 -3.209 15.400 1.222 RESID 218 (I): 6.177 -0.405 0.556 1.651 0.827 0.294 RESID 219 (T): 3.966 -0.010 0.020 -0.084 -0.471 0.185 RESID 220 (Q): 3.162 -0.507 -0.769 -0.141 -0.279 1.096 RESID 221 (Y): -0.628 -1.374 0.610 1.302 -1.183 1.088 RESID 222 (Q): 3.126 0.074 -0.126 0.496 -0.129 -0.589 RESID 223 (R): 0.635 -0.178 0.998 0.029 0.108 0.534 RESID 224 (E): -1.655 -0.195 0.383 -1.372 0.577 0.825 RESID 225 (S): -1.066 -0.261 -0.949 -1.304 -0.233 -0.443 RESID 226 (Q): 0.841 0.074 -1.136 -0.709 0.440 -0.152 RESID 227 (A): -1.487 -0.067 -1.197 -0.840 0.511 -0.095 RESID 228 (Y): -1.173 0.031 -0.302 -1.476 0.095 -0.374 RESID 229 (Y): 0.858 0.411 -0.785 -2.405 -0.730 -0.243 RESID 230 (Q): 2.813 0.148 -0.436 -2.005 -0.792 -0.323 RESID 231 (R): 4.612 -0.308 -0.293 1.217 -1.526 0.294 RESID 232 (G): 0.274 ----- -0.625 -0.241 ----- -0.662 RESID 233 (A): 1.067 -0.256 0.204 -0.096 -0.333 0.106 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 119 Average Difference: 0.250 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 138 Average Difference: 0.097 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 119 Average Difference: -0.026 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 130 Average Difference: 0.038 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 2.241 ppm Count: 115 Average Difference: -0.137 +/- 2.246 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 119 Average Difference: -0.017 +/- 0.738 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 110.566 -0.056 RESID 93 (G): C 173.680 173.680 172.562 1.118 RESID 93 (G): CA 45.150 45.150 44.899 0.251 RESID 93 (G): H 8.410 8.410 8.298 0.112 RESID 94 (L): N 121.790 121.790 122.200 -0.410 RESID 94 (L): HA 4.360 4.360 4.632 -0.272 RESID 94 (L): C 177.120 177.120 176.041 1.079 RESID 94 (L): CA 54.970 54.970 54.844 0.126 RESID 94 (L): CB 42.380 42.380 43.138 -0.758 RESID 94 (L): H 8.100 8.100 8.362 -0.262 RESID 95 (V): N 123.550 123.550 125.916 -2.366 RESID 95 (V): HA 4.380 4.380 4.399 -0.019 RESID 95 (V): CA 59.800 59.800 59.285 0.514 RESID 95 (V): CB 32.550 32.550 31.764 0.786 RESID 95 (V): H 8.200 8.200 8.411 -0.211 RESID 96 (P): HA 4.390 4.390 4.511 -0.121 RESID 96 (P): C 176.840 176.840 176.833 0.007 RESID 96 (P): CA 63.040 63.040 62.580 0.460 RESID 96 (P): CB 32.080 32.080 32.080 -0.000 RESID 97 (R): N 122.000 122.000 124.176 -2.176 RESID 97 (R): HA 4.300 4.300 4.332 -0.032 RESID 97 (R): C 176.970 176.970 176.766 0.204 RESID 97 (R): CA 56.300 56.300 55.836 0.464 RESID 97 (R): CB 30.810 30.810 29.587 1.223 RESID 97 (R): H 8.490 8.490 8.503 -0.013 RESID 98 (G): N 110.160 110.160 111.503 -1.343 RESID 98 (G): C 173.990 173.990 174.069 -0.079 RESID 98 (G): CA 45.140 45.140 45.388 -0.248 RESID 98 (G): H 8.460 8.460 8.286 0.174 RESID 99 (S): N 115.360 115.360 117.028 -1.668 RESID 99 (S): HA 4.420 4.420 4.508 -0.088 RESID 99 (S): C 174.380 174.380 173.306 1.074 RESID 99 (S): CA 58.240 58.240 57.359 0.881 RESID 99 (S): CB 63.840 63.840 64.397 -0.556 RESID 99 (S): H 8.220 8.220 8.501 -0.281 RESID 100 (H): N 120.670 120.670 121.168 -0.498 RESID 100 (H): HA 4.700 4.700 5.151 -0.451 RESID 100 (H): C 174.540 174.540 173.276 1.264 RESID 100 (H): CA 55.590 55.590 54.830 0.760 RESID 100 (H): CB 29.370 29.370 31.354 -1.984 RESID 100 (H): H 8.580 8.580 8.498 0.082 RESID 101 (M): N 121.760 121.760 121.045 0.715 RESID 101 (M): HA 4.480 4.480 5.084 -0.604 RESID 101 (M): C 175.990 175.990 174.138 1.852 RESID 101 (M): CA 55.430 55.430 54.766 0.664 RESID 101 (M): CB 32.880 32.880 36.520 -3.639 RESID 101 (M): H 8.360 8.360 9.050 -0.690 RESID 102 (S): N 117.190 117.190 117.052 0.138 RESID 102 (S): HA 4.470 4.470 5.337 -0.867 RESID 102 (S): C 174.070 174.070 172.913 1.157 RESID 102 (S): CA 58.140 58.140 57.446 0.694 RESID 102 (S): CB 63.790 63.790 65.473 -1.683 RESID 102 (S): H 8.400 8.400 9.033 -0.633 RESID 103 (N): N 121.100 121.100 118.892 2.208 RESID 103 (N): HA 4.710 4.710 5.003 -0.293 RESID 103 (N): C 174.720 174.720 173.241 1.479 RESID 103 (N): CA 53.020 53.020 52.612 0.408 RESID 103 (N): CB 38.900 38.900 39.149 -0.249 RESID 103 (N): H 8.460 8.460 8.748 -0.288 RESID 104 (K): N 122.740 122.740 118.891 3.849 RESID 104 (K): HA 4.590 4.590 4.848 -0.258 RESID 104 (K): CA 54.190 54.190 54.068 0.122 RESID 104 (K): CB 32.540 32.540 33.128 -0.588 RESID 104 (K): H 8.270 8.270 8.116 0.154 RESID 105 (P): HA 4.450 4.450 4.349 0.101 RESID 105 (P): C 176.860 176.860 177.112 -0.252 RESID 105 (P): CA 63.010 63.010 63.974 -0.964 RESID 105 (P): CB 32.130 32.130 31.870 0.260 RESID 106 (S): N 116.950 116.950 116.845 0.105 RESID 106 (S): HA 4.440 4.440 4.360 0.080 RESID 106 (S): C 174.080 174.080 173.816 0.264 RESID 106 (S): CA 58.060 58.060 59.401 -1.341 RESID 106 (S): CB 63.990 63.990 63.810 0.180 RESID 106 (S): H 8.460 8.460 7.908 0.552 RESID 107 (K): N 124.140 124.140 125.961 -1.821 RESID 107 (K): HA 4.610 4.610 4.526 0.084 RESID 107 (K): CA 54.190 54.190 54.752 -0.562 RESID 107 (K): CB 32.590 32.590 33.126 -0.536 RESID 107 (K): H 8.350 8.350 8.176 0.174 RESID 108 (P): HA 4.410 4.410 4.567 -0.157 RESID 108 (P): C 176.770 176.770 175.761 1.009 RESID 108 (P): CA 62.960 62.960 62.920 0.040 RESID 108 (P): CB 32.180 32.180 32.476 -0.296 RESID 109 (K): N 121.980 121.980 121.277 0.703 RESID 109 (K): HA 4.330 4.330 4.610 -0.280 RESID 109 (K): C 176.780 176.780 175.994 0.786 RESID 109 (K): CA 56.350 56.350 55.727 0.623 RESID 109 (K): CB 32.940 32.940 33.485 -0.545 RESID 109 (K): H 8.520 8.520 8.317 0.203 RESID 110 (T): N 115.200 115.200 118.820 -3.620 RESID 110 (T): HA 4.330 4.330 4.233 0.097 RESID 110 (T): C 173.910 173.910 174.353 -0.443 RESID 110 (T): CA 61.620 61.620 62.748 -1.129 RESID 110 (T): CB 69.940 69.940 69.419 0.521 RESID 110 (T): H 8.140 8.140 8.460 -0.320 RESID 111 (N): N 121.260 121.260 121.778 -0.518 RESID 111 (N): HA 4.710 4.710 4.918 -0.208 RESID 111 (N): C 174.990 174.990 173.448 1.542 RESID 111 (N): CA 53.050 53.050 52.615 0.435 RESID 111 (N): CB 38.680 38.680 40.109 -1.429 RESID 111 (N): H 8.550 8.550 8.849 -0.299 RESID 112 (M): N 121.220 121.220 120.629 0.591 RESID 112 (M): HA 4.430 4.430 5.024 -0.594 RESID 112 (M): C 175.960 175.960 173.927 2.033 RESID 112 (M): CA 55.430 55.430 54.564 0.866 RESID 112 (M): CB 32.810 32.810 36.023 -3.213 RESID 112 (M): H 8.340 8.340 8.179 0.161 RESID 113 (K): N 122.300 122.300 120.289 2.011 RESID 113 (K): HA 4.240 4.240 4.893 -0.653 RESID 113 (K): C 176.120 176.120 174.481 1.639 RESID 113 (K): CA 56.350 56.350 55.398 0.952 RESID 113 (K): CB 33.020 33.020 34.964 -1.944 RESID 113 (K): H 8.310 8.310 8.758 -0.448 RESID 114 (H): N 120.480 120.480 119.148 1.332 RESID 114 (H): HA 4.680 4.680 4.910 -0.230 RESID 114 (H): C 174.320 174.320 174.037 0.283 RESID 114 (H): CA 55.400 55.400 55.619 -0.219 RESID 114 (H): CB 29.420 29.420 31.615 -2.195 RESID 114 (H): H 8.500 8.500 8.500 -0.000 RESID 115 (V): N 122.560 122.560 121.554 1.006 RESID 115 (V): HA 4.090 4.090 4.521 -0.431 RESID 115 (V): C 175.460 175.460 174.827 0.633 RESID 115 (V): CA 61.980 61.980 62.345 -0.365 RESID 115 (V): CB 32.860 32.860 34.077 -1.217 RESID 115 (V): H 8.160 8.160 8.645 -0.485 RESID 116 (A): N 128.130 128.130 127.901 0.229 RESID 116 (A): HA 4.290 4.290 4.842 -0.552 RESID 116 (A): C 178.010 178.010 176.242 1.768 RESID 116 (A): CA 52.590 52.590 51.841 0.749 RESID 116 (A): CB 19.220 19.220 20.785 -1.565 RESID 116 (A): H 8.460 8.460 8.403 0.057 RESID 117 (G): N 108.640 108.640 107.582 1.058 RESID 117 (G): C 173.850 173.850 173.804 0.046 RESID 117 (G): CA 45.120 45.120 45.744 -0.624 RESID 117 (G): H 8.380 8.380 10.125 -1.745 RESID 118 (A): N 123.750 123.750 123.232 0.518 RESID 118 (A): HA 4.280 4.280 5.455 -1.175 RESID 118 (A): C 177.620 177.620 176.761 0.859 RESID 118 (A): CA 52.460 52.460 52.304 0.156 RESID 118 (A): CB 19.280 19.280 20.304 -1.024 RESID 118 (A): H 8.140 8.140 10.616 -2.475 RESID 119 (A): N 123.160 123.160 122.438 0.722 RESID 119 (A): HA 4.280 4.280 5.408 -1.128 RESID 119 (A): C 177.550 177.550 176.670 0.880 RESID 119 (A): CA 52.430 52.430 52.246 0.184 RESID 119 (A): CB 19.050 19.050 19.983 -0.933 RESID 119 (A): H 8.290 8.290 10.782 -2.492 RESID 120 (A): N 123.190 123.190 122.264 0.926 RESID 120 (A): HA 4.270 4.270 5.372 -1.102 RESID 120 (A): C 177.490 177.490 176.888 0.602 RESID 120 (A): CA 52.340 52.340 52.434 -0.094 RESID 120 (A): CB 19.140 19.140 19.767 -0.627 RESID 120 (A): H 8.190 8.190 10.775 -2.585 RESID 121 (A): N 123.140 123.140 122.456 0.684 RESID 121 (A): HA 4.270 4.270 5.392 -1.122 RESID 121 (A): C 178.170 178.170 177.258 0.912 RESID 121 (A): CA 52.630 52.630 51.884 0.746 RESID 121 (A): CB 19.050 19.050 19.988 -0.938 RESID 121 (A): H 8.220 8.220 10.869 -2.649 RESID 122 (G): N 107.870 107.870 107.218 0.652 RESID 122 (G): C 173.660 173.660 172.907 0.753 RESID 122 (G): CA 45.130 45.130 44.973 0.157 RESID 122 (G): H 8.290 8.290 8.294 -0.004 RESID 123 (A): N 123.440 123.440 125.573 -2.133 RESID 123 (A): HA 4.340 4.340 4.809 -0.469 RESID 123 (A): C 177.530 177.530 176.287 1.243 RESID 123 (A): CA 52.300 52.300 51.899 0.401 RESID 123 (A): CB 19.440 19.440 21.365 -1.925 RESID 123 (A): H 8.050 8.050 8.153 -0.103 RESID 124 (V): N 119.580 119.580 121.108 -1.528 RESID 124 (V): HA 4.110 4.110 4.491 -0.381 RESID 124 (V): C 176.310 176.310 175.048 1.262 RESID 124 (V): CA 62.180 62.180 61.911 0.269 RESID 124 (V): CB 32.740 32.740 33.565 -0.825 RESID 124 (V): H 8.120 8.120 8.353 -0.233 RESID 125 (V): N 124.550 124.550 125.595 -1.045 RESID 125 (V): HA 4.090 4.090 4.415 -0.325 RESID 125 (V): C 176.620 176.620 176.569 0.051 RESID 125 (V): CA 62.410 62.410 61.988 0.422 RESID 125 (V): CB 32.650 32.650 34.094 -1.444 RESID 125 (V): H 8.260 8.260 8.331 -0.071 RESID 126 (G): N 113.040 113.040 113.931 -0.891 RESID 126 (G): C 174.620 174.620 174.886 -0.266 RESID 126 (G): CA 45.260 45.260 45.640 -0.380 RESID 126 (G): H 8.550 8.550 8.694 -0.144 RESID 127 (G): N 108.320 108.320 107.143 1.177 RESID 127 (G): C 174.310 174.310 175.401 -1.091 RESID 127 (G): CA 45.290 45.290 45.597 -0.307 RESID 127 (G): H 8.240 8.240 8.341 -0.101 RESID 128 (L): N 121.600 121.600 123.180 -1.580 RESID 128 (L): HA 4.330 4.330 4.818 -0.488 RESID 128 (L): C 177.960 177.960 178.138 -0.178 RESID 128 (L): CA 55.000 55.000 56.431 -1.431 RESID 128 (L): CB 42.370 42.370 42.210 0.160 RESID 128 (L): H 8.220 8.220 8.023 0.197 RESID 129 (G): N 109.570 109.570 106.857 2.713 RESID 129 (G): C 174.680 174.680 174.755 -0.075 RESID 129 (G): CA 46.070 46.070 45.552 0.518 RESID 129 (G): H 8.490 8.490 8.467 0.023 RESID 130 (G): N 108.930 108.930 107.532 1.398 RESID 130 (G): C 173.790 173.790 174.064 -0.274 RESID 130 (G): CA 45.090 45.090 44.803 0.287 RESID 130 (G): H 8.310 8.310 8.121 0.189 RESID 131 (Y): N 117.690 117.690 119.414 -1.724 RESID 131 (Y): HA 4.460 4.460 4.566 -0.106 RESID 131 (Y): C 175.500 175.500 175.535 -0.035 RESID 131 (Y): CA 57.990 57.990 57.823 0.167 RESID 131 (Y): CB 39.980 39.980 39.687 0.293 RESID 131 (Y): H 7.770 7.770 7.954 -0.184 RESID 132 (M): N 120.920 120.920 122.241 -1.321 RESID 132 (M): HA 4.520 4.520 4.668 -0.148 RESID 132 (M): C 172.910 172.910 174.376 -1.466 RESID 132 (M): CA 53.730 53.730 54.657 -0.927 RESID 132 (M): CB 34.590 34.590 32.931 1.659 RESID 132 (M): H 9.060 9.060 8.243 0.817 RESID 133 (L): N 121.230 121.230 128.805 -7.575 RESID 133 (L): HA 4.490 4.490 4.948 -0.458 RESID 133 (L): C 178.220 178.220 176.452 1.768 RESID 133 (L): CA 53.370 53.370 54.148 -0.778 RESID 133 (L): CB 43.570 43.570 43.163 0.407 RESID 133 (L): H 8.070 8.070 8.301 -0.231 RESID 134 (G): N 114.740 114.740 114.038 0.702 RESID 134 (G): C 172.560 172.560 174.370 -1.810 RESID 134 (G): CA 44.970 44.970 44.447 0.523 RESID 134 (G): H 9.330 9.330 8.479 0.851 RESID 135 (S): N 112.910 112.910 115.475 -2.565 RESID 135 (S): HA 4.470 4.470 4.521 -0.051 RESID 135 (S): C 175.420 175.420 174.918 0.502 RESID 135 (S): CA 58.410 58.410 58.113 0.297 RESID 135 (S): CB 63.990 63.990 64.423 -0.433 RESID 135 (S): H 8.320 8.320 8.317 0.003 RESID 136 (V): N 121.940 121.940 121.289 0.651 RESID 136 (V): HA 4.060 4.060 3.814 0.246 RESID 136 (V): C 175.950 175.950 176.423 -0.473 RESID 136 (V): CA 63.900 63.900 63.632 0.268 RESID 136 (V): CB 32.160 32.160 32.125 0.035 RESID 136 (V): H 8.490 8.490 8.246 0.244 RESID 137 (M): N 125.490 125.490 124.561 0.929 RESID 137 (M): HA 4.800 4.800 4.870 -0.070 RESID 137 (M): C 175.290 175.290 175.211 0.079 RESID 137 (M): CA 53.640 53.640 54.260 -0.620 RESID 137 (M): CB 36.990 36.990 35.176 1.814 RESID 137 (M): H 8.840 8.840 8.098 0.742 RESID 138 (S): N 116.140 116.140 115.784 0.356 RESID 138 (S): HA 4.330 4.330 4.515 -0.185 RESID 138 (S): C 174.340 174.340 174.477 -0.137 RESID 138 (S): CA 58.700 58.700 57.795 0.905 RESID 138 (S): CB 63.090 63.090 63.980 -0.890 RESID 138 (S): H 8.410 8.410 8.230 0.180 RESID 139 (R): N 125.960 125.960 120.017 5.943 RESID 139 (R): HA 4.420 4.420 4.348 0.072 RESID 139 (R): CA 54.950 54.950 55.262 -0.312 RESID 139 (R): H 8.630 8.630 8.573 0.057 RESID 140 (P): HA 4.370 4.370 4.506 -0.136 RESID 140 (P): C 176.060 176.060 175.336 0.724 RESID 140 (P): CA 62.450 62.450 62.508 -0.058 RESID 140 (P): CB 32.250 32.250 32.833 -0.583 RESID 141 (L): N 125.110 125.110 121.951 3.159 RESID 141 (L): HA 4.570 4.570 4.816 -0.246 RESID 141 (L): C 175.950 175.950 176.723 -0.773 RESID 141 (L): CA 54.370 54.370 54.000 0.370 RESID 141 (L): CB 40.290 40.290 43.122 -2.832 RESID 141 (L): H 8.660 8.660 8.053 0.607 RESID 142 (I): N 122.550 122.550 121.089 1.461 RESID 142 (I): HA 3.960 3.960 4.114 -0.154 RESID 142 (I): C 173.690 173.690 175.304 -1.614 RESID 142 (I): CA 59.170 59.170 59.990 -0.820 RESID 142 (I): CB 39.730 39.730 39.044 0.686 RESID 142 (I): H 7.080 7.080 8.385 -1.305 RESID 143 (H): N 122.200 122.200 124.176 -1.976 RESID 143 (H): HA 4.900 4.900 4.635 0.265 RESID 143 (H): C 174.570 174.570 174.449 0.121 RESID 143 (H): CA 54.120 54.120 55.152 -1.032 RESID 143 (H): CB 29.190 29.190 28.422 0.768 RESID 143 (H): H 8.320 8.320 8.423 -0.103 RESID 144 (F): N 125.520 125.520 122.678 2.842 RESID 144 (F): HA 4.190 4.190 4.309 -0.119 RESID 144 (F): C 176.970 176.970 176.821 0.149 RESID 144 (F): CA 59.940 59.940 59.183 0.757 RESID 144 (F): CB 40.040 40.040 39.224 0.816 RESID 144 (F): H 10.200 10.200 7.744 2.456 RESID 145 (G): N 108.640 108.640 103.984 4.656 RESID 145 (G): C 173.200 173.200 173.689 -0.489 RESID 145 (G): CA 45.660 45.660 45.275 0.385 RESID 145 (G): H 9.010 9.010 8.371 0.639 RESID 146 (N): N 114.690 114.690 119.080 -4.390 RESID 146 (N): HA 4.860 4.860 5.019 -0.159 RESID 146 (N): C 174.220 174.220 174.577 -0.357 RESID 146 (N): CA 52.540 52.540 51.141 1.399 RESID 146 (N): CB 41.480 41.480 40.193 1.287 RESID 146 (N): H 7.290 7.290 7.852 -0.562 RESID 147 (D): N 123.680 123.680 121.428 2.252 RESID 147 (D): HA 4.420 4.420 4.590 -0.170 RESID 147 (D): C 177.620 177.620 178.255 -0.635 RESID 147 (D): CA 57.750 57.750 56.614 1.135 RESID 147 (D): CB 41.050 41.050 40.759 0.291 RESID 147 (D): H 8.970 8.970 8.863 0.107 RESID 148 (Y): N 119.920 119.920 121.567 -1.647 RESID 148 (Y): HA 4.210 4.210 4.085 0.125 RESID 148 (Y): C 177.990 177.990 177.184 0.806 RESID 148 (Y): CA 61.630 61.630 62.178 -0.548 RESID 148 (Y): CB 37.570 37.570 38.640 -1.070 RESID 148 (Y): H 8.350 8.350 8.442 -0.092 RESID 149 (E): N 119.510 119.510 117.800 1.710 RESID 149 (E): HA 3.520 3.520 3.654 -0.134 RESID 149 (E): C 177.750 177.750 178.636 -0.886 RESID 149 (E): CA 59.780 59.780 59.685 0.095 RESID 149 (E): CB 29.370 29.370 28.659 0.711 RESID 149 (E): H 8.240 8.240 8.688 -0.448 RESID 150 (D): N 117.840 117.840 119.475 -1.635 RESID 150 (D): HA 4.650 4.650 4.595 0.055 RESID 150 (D): C 178.970 178.970 178.657 0.313 RESID 150 (D): CA 58.630 58.630 57.331 1.299 RESID 150 (D): CB 41.040 41.040 40.753 0.287 RESID 150 (D): H 7.980 7.980 7.657 0.323 RESID 151 (R): N 119.690 119.690 119.136 0.554 RESID 151 (R): HA 3.980 3.980 4.026 -0.046 RESID 151 (R): C 177.590 177.590 178.733 -1.143 RESID 151 (R): CA 59.510 59.510 59.314 0.196 RESID 151 (R): CB 29.870 29.870 30.335 -0.465 RESID 151 (R): H 8.110 8.110 7.711 0.399 RESID 152 (Y): N 121.040 121.040 121.879 -0.839 RESID 152 (Y): HA 3.850 3.850 3.895 -0.045 RESID 152 (Y): C 179.570 179.570 177.791 1.779 RESID 152 (Y): CA 61.980 61.980 61.942 0.038 RESID 152 (Y): CB 38.480 38.480 38.128 0.352 RESID 152 (Y): H 8.420 8.420 8.143 0.277 RESID 153 (Y): N 119.300 119.300 119.139 0.161 RESID 153 (Y): HA 4.260 4.260 4.292 -0.032 RESID 153 (Y): C 176.530 176.530 178.635 -2.105 RESID 153 (Y): CA 61.260 61.260 61.100 0.160 RESID 153 (Y): CB 38.490 38.490 38.642 -0.152 RESID 153 (Y): H 8.820 8.820 8.528 0.292 RESID 154 (R): N 116.710 116.710 119.118 -2.408 RESID 154 (R): HA 3.710 3.710 3.738 -0.028 RESID 154 (R): C 179.210 179.210 178.238 0.972 RESID 154 (R): CA 59.760 59.760 59.070 0.690 RESID 154 (R): CB 29.640 29.640 29.988 -0.348 RESID 154 (R): H 7.700 7.700 8.300 -0.600 RESID 155 (E): N 115.840 115.840 115.776 0.064 RESID 155 (E): HA 4.080 4.080 4.342 -0.262 RESID 155 (E): C 177.470 177.470 176.985 0.485 RESID 155 (E): CA 57.960 57.960 57.683 0.277 RESID 155 (E): CB 29.970 29.970 30.067 -0.097 RESID 155 (E): H 8.050 8.050 7.826 0.224 RESID 156 (N): N 115.060 115.060 117.165 -2.105 RESID 156 (N): HA 4.610 4.610 4.727 -0.117 RESID 156 (N): C 174.980 174.980 175.982 -1.002 RESID 156 (N): CA 54.290 54.290 53.508 0.782 RESID 156 (N): CB 40.820 40.820 39.043 1.777 RESID 156 (N): H 7.540 7.540 7.842 -0.302 RESID 157 (M): N 119.300 119.300 117.020 2.280 RESID 157 (M): HA 3.600 3.600 4.458 -0.858 RESID 157 (M): C 176.300 176.300 177.345 -1.045 RESID 157 (M): CA 59.740 59.740 58.257 1.483 RESID 157 (M): CB 32.290 32.290 32.371 -0.081 RESID 157 (M): H 7.550 7.550 7.506 0.044 RESID 158 (Y): N 114.090 114.090 117.315 -3.225 RESID 158 (Y): HA 4.210 4.210 4.271 -0.061 RESID 158 (Y): C 175.940 175.940 176.011 -0.071 RESID 158 (Y): CA 59.100 59.100 59.157 -0.058 RESID 158 (Y): CB 36.470 36.470 37.681 -1.210 RESID 158 (Y): H 7.620 7.620 8.186 -0.566 RESID 159 (R): N 118.560 118.560 117.746 0.814 RESID 159 (R): HA 4.050 4.050 3.916 0.134 RESID 159 (R): C 176.560 176.560 175.259 1.301 RESID 159 (R): CA 56.220 56.220 55.238 0.982 RESID 159 (R): CB 30.520 30.520 28.919 1.601 RESID 159 (R): H 7.480 7.480 6.646 0.834 RESID 160 (Y): N 120.140 120.140 120.066 0.074 RESID 160 (Y): HA 5.060 5.060 4.688 0.372 RESID 160 (Y): CA 54.140 54.140 54.443 -0.303 RESID 160 (Y): CB 35.900 35.900 39.350 -3.450 RESID 160 (Y): H 7.400 7.400 7.213 0.187 RESID 161 (P): HA 4.650 4.650 4.632 0.018 RESID 161 (P): C 175.530 175.530 175.864 -0.334 RESID 161 (P): CA 63.670 63.670 62.742 0.928 RESID 161 (P): CB 32.920 32.920 33.212 -0.292 RESID 162 (N): N 115.570 115.570 114.130 1.440 RESID 162 (N): HA 4.740 4.740 4.772 -0.032 RESID 162 (N): C 172.810 172.810 173.747 -0.937 RESID 162 (N): CA 51.610 51.610 53.063 -1.453 RESID 162 (N): CB 37.810 37.810 39.140 -1.330 RESID 162 (N): H 8.480 8.480 8.567 -0.087 RESID 163 (Q): N 113.330 113.330 117.460 -4.130 RESID 163 (Q): HA 4.500 4.500 4.709 -0.209 RESID 163 (Q): C 174.750 174.750 173.988 0.762 RESID 163 (Q): CA 54.150 54.150 54.563 -0.413 RESID 163 (Q): CB 33.940 33.940 33.136 0.804 RESID 163 (Q): H 7.310 7.310 7.744 -0.434 RESID 164 (V): N 112.180 112.180 113.345 -1.165 RESID 164 (V): HA 4.870 4.870 4.396 0.474 RESID 164 (V): C 173.940 173.940 173.692 0.248 RESID 164 (V): CA 58.590 58.590 60.119 -1.529 RESID 164 (V): CB 33.750 33.750 34.568 -0.818 RESID 164 (V): H 8.550 8.550 8.327 0.223 RESID 165 (Y): N 120.850 120.850 122.177 -1.327 RESID 165 (Y): HA 5.570 5.570 4.965 0.605 RESID 165 (Y): C 174.570 174.570 174.845 -0.275 RESID 165 (Y): CA 57.020 57.020 56.990 0.030 RESID 165 (Y): CB 41.700 41.700 39.803 1.897 RESID 165 (Y): H 8.240 8.240 7.960 0.280 RESID 166 (Y): N 111.060 111.060 118.573 -7.513 RESID 166 (Y): HA 4.780 4.780 5.193 -0.413 RESID 166 (Y): CA 55.860 55.860 55.331 0.529 RESID 166 (Y): CB 40.310 40.310 40.621 -0.311 RESID 166 (Y): H 8.570 8.570 8.186 0.384 RESID 167 (R): HA 4.610 4.610 4.706 -0.096 RESID 167 (R): CA 53.390 53.390 52.750 0.640 RESID 167 (R): CB 29.880 29.880 31.499 -1.619 RESID 168 (P): HA 4.590 4.590 4.253 0.337 RESID 168 (P): C 178.080 178.080 177.212 0.868 RESID 168 (P): CA 63.450 63.450 62.210 1.240 RESID 168 (P): CB 32.590 32.590 32.285 0.305 RESID 169 (V): N 119.390 119.390 123.077 -3.687 RESID 169 (V): HA 4.260 4.260 3.403 0.857 RESID 169 (V): CA 64.950 64.950 63.342 1.608 RESID 169 (V): CB 32.420 32.420 31.625 0.795 RESID 169 (V): H 8.620 8.620 8.348 0.272 RESID 170 (D): C 173.380 173.380 176.835 -3.455 RESID 170 (D): CA 53.170 53.170 54.964 -1.794 RESID 170 (D): CB 38.660 38.660 40.202 -1.542 RESID 171 (Q): N 120.230 120.230 117.453 2.777 RESID 171 (Q): HA 4.440 4.440 4.131 0.309 RESID 171 (Q): CA 53.480 53.480 56.764 -3.284 RESID 171 (Q): H 7.940 7.940 7.461 0.479 RESID 173 (S): HA 4.580 4.580 4.462 0.118 RESID 173 (S): CA 59.150 59.150 59.124 0.026 RESID 173 (S): CB 64.020 64.020 64.143 -0.123 RESID 174 (N): HA 4.720 4.720 4.695 0.025 RESID 174 (N): C 173.900 173.900 176.368 -2.468 RESID 174 (N): CA 52.270 52.270 53.197 -0.926 RESID 174 (N): CB 40.220 40.220 39.348 0.872 RESID 175 (Q): N 119.830 119.830 125.097 -5.267 RESID 175 (Q): C 176.830 176.830 177.201 -0.371 RESID 175 (Q): CA 59.030 59.030 58.868 0.162 RESID 175 (Q): H 8.620 8.620 8.736 -0.116 RESID 176 (N): N 117.150 117.150 117.773 -0.623 RESID 176 (N): HA 4.210 4.210 4.232 -0.022 RESID 176 (N): C 177.870 177.870 177.388 0.482 RESID 176 (N): CA 56.490 56.490 56.515 -0.025 RESID 176 (N): CB 37.680 37.680 37.905 -0.225 RESID 176 (N): H 8.400 8.400 8.606 -0.206 RESID 177 (N): N 118.450 118.450 116.663 1.787 RESID 177 (N): HA 4.550 4.550 4.406 0.144 RESID 177 (N): CA 56.000 56.000 56.463 -0.463 RESID 177 (N): CB 38.030 38.030 38.390 -0.360 RESID 177 (N): H 8.590 8.590 8.452 0.138 RESID 178 (F): C 177.640 177.640 177.199 0.441 RESID 178 (F): CA 60.890 60.890 60.295 0.595 RESID 179 (V): N 120.360 120.360 121.008 -0.648 RESID 179 (V): HA 3.440 3.440 3.223 0.217 RESID 179 (V): C 176.790 176.790 177.310 -0.520 RESID 179 (V): CA 67.570 67.570 66.526 1.044 RESID 179 (V): CB 31.950 31.950 30.759 1.191 RESID 179 (V): H 8.900 8.900 7.782 1.118 RESID 180 (H): N 116.660 116.660 117.675 -1.015 RESID 180 (H): HA 4.300 4.300 4.192 0.108 RESID 180 (H): C 176.980 176.980 176.660 0.320 RESID 180 (H): CA 59.300 59.300 58.467 0.833 RESID 180 (H): CB 28.350 28.350 30.470 -2.120 RESID 180 (H): H 8.370 8.370 7.859 0.511 RESID 181 (D): N 118.500 118.500 120.118 -1.618 RESID 181 (D): HA 4.540 4.540 4.367 0.173 RESID 181 (D): C 176.030 176.030 178.055 -2.025 RESID 181 (D): CA 57.230 57.230 57.137 0.093 RESID 181 (D): CB 40.980 40.980 41.197 -0.217 RESID 181 (D): H 7.530 7.530 7.709 -0.179 RESID 182 (C): N 119.410 119.410 117.590 1.820 RESID 182 (C): HA 4.670 4.670 4.455 0.215 RESID 182 (C): C 177.170 177.170 176.920 0.250 RESID 182 (C): CA 58.660 58.660 61.312 -2.651 RESID 182 (C): CB 40.730 40.730 26.288 14.442 RESID 182 (C): H 8.030 8.030 8.400 -0.370 RESID 183 (V): N 124.440 124.440 121.148 3.292 RESID 183 (V): HA 3.610 3.610 3.584 0.025 RESID 183 (V): C 176.980 176.980 177.973 -0.993 RESID 183 (V): CA 66.470 66.470 66.149 0.321 RESID 183 (V): CB 31.920 31.920 31.361 0.559 RESID 183 (V): H 9.150 9.150 7.323 1.827 RESID 184 (N): N 115.940 115.940 117.562 -1.622 RESID 184 (N): HA 4.280 4.280 4.384 -0.104 RESID 184 (N): C 177.630 177.630 177.708 -0.078 RESID 184 (N): CA 56.550 56.550 56.284 0.266 RESID 184 (N): CB 38.820 38.820 38.583 0.237 RESID 184 (N): H 7.640 7.640 7.417 0.223 RESID 185 (I): N 116.240 116.240 119.526 -3.286 RESID 185 (I): HA 3.790 3.790 3.886 -0.096 RESID 185 (I): C 177.450 177.450 177.613 -0.163 RESID 185 (I): CA 61.530 61.530 62.787 -1.257 RESID 185 (I): CB 37.060 37.060 36.514 0.546 RESID 185 (I): H 8.310 8.310 7.847 0.463 RESID 186 (T): N 117.950 117.950 117.455 0.495 RESID 186 (T): HA 4.010 4.010 4.131 -0.121 RESID 186 (T): C 177.170 177.170 176.865 0.305 RESID 186 (T): CA 68.360 68.360 67.033 1.327 RESID 186 (T): CB 68.220 68.220 68.976 -0.756 RESID 186 (T): H 7.980 7.980 7.987 -0.007 RESID 187 (V): N 118.820 118.820 118.109 0.711 RESID 187 (V): HA 3.770 3.770 3.949 -0.179 RESID 187 (V): C 177.150 177.150 177.745 -0.595 RESID 187 (V): CA 66.040 66.040 65.354 0.686 RESID 187 (V): CB 31.310 31.310 31.608 -0.298 RESID 187 (V): H 8.510 8.510 8.073 0.437 RESID 188 (K): N 120.040 120.040 118.962 1.078 RESID 188 (K): HA 4.240 4.240 4.044 0.196 RESID 188 (K): C 176.870 176.870 177.177 -0.307 RESID 188 (K): CA 57.250 57.250 57.956 -0.706 RESID 188 (K): CB 32.550 32.550 32.344 0.205 RESID 188 (K): H 7.400 7.400 7.385 0.015 RESID 199 (E): N 120.200 120.200 122.070 -1.870 RESID 199 (E): HA 4.320 4.320 3.455 0.865 RESID 199 (E): C 175.350 175.350 175.235 0.115 RESID 199 (E): CA 56.160 56.160 55.569 0.591 RESID 199 (E): CB 30.890 30.890 30.112 0.778 RESID 199 (E): H 8.210 8.210 8.192 0.018 RESID 200 (N): N 116.110 116.110 116.349 -0.239 RESID 200 (N): HA 4.490 4.490 4.296 0.194 RESID 200 (N): C 174.550 174.550 174.076 0.474 RESID 200 (N): CA 53.650 53.650 53.467 0.183 RESID 200 (N): CB 37.650 37.650 37.458 0.192 RESID 200 (N): H 8.550 8.550 8.193 0.357 RESID 201 (F): N 118.760 118.760 115.543 3.217 RESID 201 (F): HA 5.250 5.250 4.593 0.657 RESID 201 (F): C 176.890 176.890 176.410 0.480 RESID 201 (F): CA 56.260 56.260 57.420 -1.160 RESID 201 (F): CB 39.450 39.450 39.863 -0.413 RESID 201 (F): H 8.070 8.070 7.160 0.910 RESID 202 (T): N 114.850 114.850 114.011 0.839 RESID 202 (T): HA 4.580 4.580 4.635 -0.055 RESID 202 (T): C 175.130 175.130 175.675 -0.545 RESID 202 (T): CA 60.520 60.520 62.187 -1.667 RESID 202 (T): CB 71.820 71.820 70.900 0.920 RESID 202 (T): H 9.400 9.400 8.258 1.142 RESID 203 (E): N 119.840 119.840 121.548 -1.708 RESID 203 (E): HA 4.040 4.040 4.045 -0.005 RESID 203 (E): C 178.710 178.710 178.054 0.656 RESID 203 (E): CA 59.770 59.770 59.616 0.154 RESID 203 (E): CB 29.200 29.200 29.320 -0.120 RESID 203 (E): H 9.020 9.020 8.958 0.062 RESID 204 (T): N 115.470 115.470 115.166 0.304 RESID 204 (T): HA 3.810 3.810 4.233 -0.423 RESID 204 (T): C 175.160 175.160 176.538 -1.378 RESID 204 (T): CA 66.190 66.190 65.517 0.673 RESID 204 (T): CB 68.840 68.840 68.077 0.763 RESID 204 (T): H 7.940 7.940 8.350 -0.410 RESID 205 (D): N 119.510 119.510 123.014 -3.504 RESID 205 (D): HA 4.480 4.480 4.623 -0.143 RESID 205 (D): C 177.520 177.520 178.886 -1.366 RESID 205 (D): CA 57.500 57.500 57.969 -0.469 RESID 205 (D): CB 41.510 41.510 40.452 1.058 RESID 205 (D): H 7.560 7.560 8.400 -0.840 RESID 206 (I): N 119.500 119.500 118.964 0.536 RESID 206 (I): HA 3.460 3.460 3.802 -0.342 RESID 206 (I): C 177.090 177.090 177.886 -0.796 RESID 206 (I): CA 64.570 64.570 65.284 -0.715 RESID 206 (I): CB 37.290 37.290 37.827 -0.537 RESID 206 (I): H 8.160 8.160 8.219 -0.059 RESID 207 (K): N 119.160 119.160 120.514 -1.354 RESID 207 (K): HA 4.050 4.050 4.072 -0.022 RESID 207 (K): C 179.780 179.780 178.794 0.986 RESID 207 (K): CA 59.090 59.090 59.098 -0.008 RESID 207 (K): CB 32.180 32.180 31.891 0.289 RESID 207 (K): H 7.670 7.670 7.625 0.045 RESID 208 (I): N 119.070 119.070 119.358 -0.288 RESID 208 (I): HA 3.760 3.760 3.743 0.017 RESID 208 (I): C 177.870 177.870 177.669 0.201 RESID 208 (I): CA 63.980 63.980 64.849 -0.869 RESID 208 (I): CB 37.780 37.780 37.877 -0.097 RESID 208 (I): H 7.690 7.690 7.376 0.314 RESID 209 (M): N 118.890 118.890 119.569 -0.679 RESID 209 (M): HA 3.760 3.760 3.574 0.186 RESID 209 (M): C 177.920 177.920 178.475 -0.555 RESID 209 (M): CA 59.020 59.020 58.574 0.446 RESID 209 (M): CB 32.990 32.990 31.668 1.322 RESID 209 (M): H 8.850 8.850 8.725 0.125 RESID 210 (E): N 117.940 117.940 118.769 -0.829 RESID 210 (E): HA 3.670 3.670 4.004 -0.334 RESID 210 (E): C 178.230 178.230 178.996 -0.766 RESID 210 (E): CA 60.740 60.740 59.389 1.351 RESID 210 (E): CB 28.930 28.930 29.439 -0.510 RESID 210 (E): H 8.540 8.540 7.935 0.605 RESID 211 (R): N 116.430 116.430 120.580 -4.150 RESID 211 (R): HA 4.200 4.200 4.072 0.128 RESID 211 (R): C 179.080 179.080 178.597 0.483 RESID 211 (R): CA 58.390 58.390 59.176 -0.786 RESID 211 (R): CB 30.430 30.430 30.166 0.264 RESID 211 (R): H 7.240 7.240 7.380 -0.140 RESID 212 (V): N 120.190 120.190 119.687 0.503 RESID 212 (V): HA 3.470 3.470 3.469 0.001 RESID 212 (V): C 177.760 177.760 177.574 0.186 RESID 212 (V): CA 66.300 66.300 65.862 0.438 RESID 212 (V): CB 32.790 32.790 31.503 1.288 RESID 212 (V): H 8.050 8.050 8.320 -0.270 RESID 213 (V): N 119.080 119.080 119.267 -0.187 RESID 213 (V): HA 3.680 3.680 3.528 0.152 RESID 213 (V): C 177.530 177.530 177.390 0.140 RESID 213 (V): CA 65.980 65.980 66.535 -0.555 RESID 213 (V): CB 31.040 31.040 31.705 -0.665 RESID 213 (V): H 9.200 9.200 7.365 1.835 RESID 214 (E): N 120.860 120.860 120.813 0.047 RESID 214 (E): HA 3.550 3.550 3.921 -0.371 RESID 214 (E): C 177.540 177.540 178.756 -1.216 RESID 214 (E): CA 60.980 60.980 59.708 1.272 RESID 214 (E): CB 29.190 29.190 29.777 -0.588 RESID 214 (E): H 7.880 7.880 8.079 -0.199 RESID 215 (Q): N 114.450 114.450 117.915 -3.465 RESID 215 (Q): HA 3.960 3.960 4.014 -0.054 RESID 215 (Q): C 178.900 178.900 178.512 0.388 RESID 215 (Q): CA 58.610 58.610 58.363 0.247 RESID 215 (Q): CB 27.690 27.690 27.827 -0.137 RESID 215 (Q): H 7.060 7.060 8.465 -1.405 RESID 216 (M): N 119.440 119.440 118.893 0.547 RESID 216 (M): HA 4.140 4.140 4.331 -0.191 RESID 216 (M): C 178.310 178.310 178.330 -0.020 RESID 216 (M): CA 59.710 59.710 56.764 2.946 RESID 216 (M): CB 34.550 34.550 32.024 2.526 RESID 216 (M): H 7.920 7.920 7.481 0.439 RESID 217 (C): N 118.970 118.970 118.317 0.653 RESID 217 (C): HA 4.380 4.380 3.939 0.441 RESID 217 (C): C 176.910 176.910 177.343 -0.433 RESID 217 (C): CA 59.860 59.860 63.074 -3.214 RESID 217 (C): CB 41.940 41.940 26.332 15.607 RESID 217 (C): H 9.240 9.240 7.928 1.312 RESID 218 (I): N 123.890 123.890 117.366 6.524 RESID 218 (I): HA 3.500 3.500 3.906 -0.406 RESID 218 (I): C 177.990 177.990 177.444 0.546 RESID 218 (I): CA 66.820 66.820 65.052 1.768 RESID 218 (I): CB 38.080 38.080 37.257 0.823 RESID 218 (I): H 8.310 8.310 8.042 0.268 RESID 219 (T): N 118.720 118.720 114.976 3.744 RESID 219 (T): HA 3.900 3.900 3.921 -0.021 RESID 219 (T): C 176.710 176.710 176.558 0.152 RESID 219 (T): CA 67.190 67.190 67.261 -0.071 RESID 219 (T): CB 68.130 68.130 68.570 -0.440 RESID 219 (T): H 8.080 8.080 7.814 0.266 RESID 220 (Q): N 122.330 122.330 119.409 2.921 RESID 220 (Q): HA 3.620 3.620 4.113 -0.493 RESID 220 (Q): C 177.170 177.170 177.881 -0.711 RESID 220 (Q): CA 58.660 58.660 58.959 -0.299 RESID 220 (Q): CB 28.140 28.140 28.398 -0.259 RESID 220 (Q): H 8.750 8.750 7.756 0.994 RESID 221 (Y): N 120.710 120.710 121.242 -0.532 RESID 221 (Y): HA 2.880 2.880 4.276 -1.396 RESID 221 (Y): C 178.180 178.180 177.630 0.550 RESID 221 (Y): CA 62.050 62.050 60.657 1.393 RESID 221 (Y): CB 36.970 36.970 38.184 -1.214 RESID 221 (Y): H 8.610 8.610 7.526 1.084 RESID 222 (Q): N 120.070 120.070 117.049 3.021 RESID 222 (Q): HA 3.710 3.710 3.631 0.079 RESID 222 (Q): C 178.660 178.660 178.986 -0.326 RESID 222 (Q): CA 59.080 59.080 58.539 0.541 RESID 222 (Q): CB 27.470 27.470 27.679 -0.209 RESID 222 (Q): H 8.210 8.210 8.575 -0.365 RESID 223 (R): N 118.900 118.900 117.951 0.949 RESID 223 (R): HA 3.950 3.950 4.149 -0.199 RESID 223 (R): C 179.570 179.570 178.700 0.870 RESID 223 (R): CA 59.190 59.190 58.974 0.215 RESID 223 (R): CB 30.440 30.440 30.368 0.072 RESID 223 (R): H 8.030 8.030 7.440 0.590 RESID 224 (E): N 117.480 117.480 119.658 -2.178 RESID 224 (E): HA 4.010 4.010 4.228 -0.218 RESID 224 (E): C 178.890 178.890 178.327 0.563 RESID 224 (E): CA 57.740 57.740 58.853 -1.113 RESID 224 (E): CB 29.890 29.890 29.356 0.534 RESID 224 (E): H 8.260 8.260 7.406 0.854 RESID 225 (S): N 114.930 114.930 115.977 -1.047 RESID 225 (S): HA 3.950 3.950 4.188 -0.238 RESID 225 (S): C 175.620 175.620 176.561 -0.941 RESID 225 (S): CA 61.020 61.020 62.082 -1.062 RESID 225 (S): CB 62.680 62.680 62.965 -0.285 RESID 225 (S): H 8.310 8.310 8.620 -0.310 RESID 226 (Q): N 120.300 120.300 119.522 0.778 RESID 226 (Q): HA 4.120 4.120 4.000 0.120 RESID 226 (Q): C 177.260 177.260 178.097 -0.837 RESID 226 (Q): CA 57.910 57.910 58.449 -0.539 RESID 226 (Q): CB 28.280 28.280 28.015 0.265 RESID 226 (Q): H 7.620 7.620 7.826 -0.206 RESID 227 (A): N 120.920 120.920 122.147 -1.227 RESID 227 (A): HA 4.150 4.150 4.132 0.018 RESID 227 (A): C 178.710 178.710 179.573 -0.863 RESID 227 (A): CA 53.900 53.900 54.497 -0.597 RESID 227 (A): CB 18.480 18.480 18.343 0.136 RESID 227 (A): H 7.590 7.590 7.531 0.059 RESID 228 (Y): N 118.610 118.610 120.318 -1.708 RESID 228 (Y): HA 4.210 4.210 4.202 0.008 RESID 228 (Y): C 176.800 176.800 177.317 -0.517 RESID 228 (Y): CA 59.850 59.850 60.811 -0.961 RESID 228 (Y): CB 38.680 38.680 38.620 0.060 RESID 228 (Y): H 7.920 7.920 8.510 -0.590 RESID 229 (Y): N 118.570 118.570 118.772 -0.202 RESID 229 (Y): HA 4.360 4.360 4.029 0.331 RESID 229 (Y): C 176.350 176.350 177.211 -0.861 RESID 229 (Y): CA 59.010 59.010 61.073 -2.063 RESID 229 (Y): CB 38.220 38.220 38.607 -0.387 RESID 229 (Y): H 7.860 7.860 8.551 -0.691 RESID 230 (Q): N 119.850 119.850 117.117 2.733 RESID 230 (Q): HA 4.210 4.210 4.374 -0.164 RESID 230 (Q): C 176.050 176.050 175.246 0.804 RESID 230 (Q): CA 56.250 56.250 55.573 0.677 RESID 230 (Q): CB 28.860 28.860 30.016 -1.156 RESID 230 (Q): H 7.920 7.920 7.344 0.576 RESID 231 (R): N 120.850 120.850 119.269 1.581 RESID 231 (R): HA 4.240 4.240 3.953 0.287 RESID 231 (R): C 176.890 176.890 175.742 1.148 RESID 231 (R): CA 56.640 56.640 57.221 -0.581 RESID 231 (R): CB 30.690 30.690 28.127 2.563 RESID 231 (R): H 7.980 7.980 8.275 -0.295 RESID 232 (G): N 109.450 109.450 108.364 1.086 RESID 232 (G): C 173.560 173.560 173.522 0.038 RESID 232 (G): CA 45.140 45.140 45.004 0.136 RESID 232 (G): H 8.250 8.250 8.334 -0.084 RESID 233 (A): N 124.050 124.050 126.244 -2.194 RESID 233 (A): HA 4.340 4.340 4.591 -0.251 RESID 233 (A): C 176.870 176.870 177.551 -0.681 RESID 233 (A): CA 52.390 52.390 51.819 0.571 RESID 233 (A): CB 19.440 19.440 17.509 1.931 RESID 233 (A): H 8.080 8.080 8.427 -0.347 N HA C CA CB H RESID 94 (L): -0.410 -0.272 1.079 0.126 -0.758 -0.262 RESID 95 (V): -2.366 -0.019 ----- 0.514 0.786 -0.211 RESID 96 (P): ----- -0.121 0.007 0.460 -0.000 ----- RESID 97 (R): -2.176 -0.032 0.204 0.464 1.223 -0.013 RESID 98 (G): -1.343 ----- -0.079 -0.248 ----- 0.174 RESID 99 (S): -1.668 -0.088 1.074 0.881 -0.556 -0.281 RESID 100 (H): -0.498 -0.451 1.264 0.760 -1.984 0.082 RESID 101 (M): 0.715 -0.604 1.852 0.664 -3.639 -0.690 RESID 102 (S): 0.138 -0.867 1.157 0.694 -1.683 -0.633 RESID 103 (N): 2.208 -0.293 1.479 0.408 -0.249 -0.288 RESID 104 (K): 3.849 -0.258 ----- 0.122 -0.588 0.154 RESID 105 (P): ----- 0.101 -0.252 -0.964 0.260 ----- RESID 106 (S): 0.105 0.080 0.264 -1.341 0.180 0.552 RESID 107 (K): -1.821 0.084 ----- -0.562 -0.536 0.174 RESID 108 (P): ----- -0.157 1.009 0.040 -0.296 ----- RESID 109 (K): 0.703 -0.280 0.786 0.623 -0.545 0.203 RESID 110 (T): -3.620 0.097 -0.443 -1.129 0.521 -0.320 RESID 111 (N): -0.518 -0.208 1.542 0.435 -1.429 -0.299 RESID 112 (M): 0.591 -0.594 2.033 0.866 -3.213 0.161 RESID 113 (K): 2.011 -0.653 1.639 0.952 -1.944 -0.448 RESID 114 (H): 1.332 -0.230 0.283 -0.219 -2.195 -0.000 RESID 115 (V): 1.006 -0.431 0.633 -0.365 -1.217 -0.485 RESID 116 (A): 0.229 -0.552 1.768 0.749 -1.565 0.057 RESID 117 (G): 1.058 ----- 0.046 -0.624 ----- -1.745 RESID 118 (A): 0.518 -1.175 0.859 0.156 -1.024 -2.475 RESID 119 (A): 0.722 -1.128 0.880 0.184 -0.933 -2.492 RESID 120 (A): 0.926 -1.102 0.602 -0.094 -0.627 -2.585 RESID 121 (A): 0.684 -1.122 0.912 0.746 -0.938 -2.649 RESID 122 (G): 0.652 ----- 0.753 0.157 ----- -0.004 RESID 123 (A): -2.133 -0.469 1.243 0.401 -1.925 -0.103 RESID 124 (V): -1.528 -0.381 1.262 0.269 -0.825 -0.233 RESID 125 (V): -1.045 -0.325 0.051 0.422 -1.444 -0.071 RESID 126 (G): -0.891 ----- -0.266 -0.380 ----- -0.144 RESID 127 (G): 1.177 ----- -1.091 -0.307 ----- -0.101 RESID 128 (L): -1.580 -0.488 -0.178 -1.431 0.160 0.197 RESID 129 (G): 2.713 ----- -0.075 0.518 ----- 0.023 RESID 130 (G): 1.398 ----- -0.274 0.287 ----- 0.189 RESID 131 (Y): -1.724 -0.106 -0.035 0.167 0.293 -0.184 RESID 132 (M): -1.321 -0.148 -1.466 -0.927 1.659 0.817 RESID 133 (L): -7.575 -0.458 1.768 -0.778 0.407 -0.231 RESID 134 (G): 0.702 ----- -1.810 0.523 ----- 0.851 RESID 135 (S): -2.565 -0.051 0.502 0.297 -0.433 0.003 RESID 136 (V): 0.651 0.246 -0.473 0.268 0.035 0.244 RESID 137 (M): 0.929 -0.070 0.079 -0.620 1.814 0.742 RESID 138 (S): 0.356 -0.185 -0.137 0.905 -0.890 0.180 RESID 139 (R): 5.943 0.072 ----- -0.312 ----- 0.057 RESID 140 (P): ----- -0.136 0.724 -0.058 -0.583 ----- RESID 141 (L): 3.159 -0.246 -0.773 0.370 -2.832 0.607 RESID 142 (I): 1.461 -0.154 -1.614 -0.820 0.686 -1.305 RESID 143 (H): -1.976 0.265 0.121 -1.032 0.768 -0.103 RESID 144 (F): 2.842 -0.119 0.149 0.757 0.816 2.456 RESID 145 (G): 4.656 ----- -0.489 0.385 ----- 0.639 RESID 146 (N): -4.390 -0.159 -0.357 1.399 1.287 -0.562 RESID 147 (D): 2.252 -0.170 -0.635 1.135 0.291 0.107 RESID 148 (Y): -1.647 0.125 0.806 -0.548 -1.070 -0.092 RESID 149 (E): 1.710 -0.134 -0.886 0.095 0.711 -0.448 RESID 150 (D): -1.635 0.055 0.313 1.299 0.287 0.323 RESID 151 (R): 0.554 -0.046 -1.143 0.196 -0.465 0.399 RESID 152 (Y): -0.839 -0.045 1.779 0.038 0.352 0.277 RESID 153 (Y): 0.161 -0.032 -2.105 0.160 -0.152 0.292 RESID 154 (R): -2.408 -0.028 0.972 0.690 -0.348 -0.600 RESID 155 (E): 0.064 -0.262 0.485 0.277 -0.097 0.224 RESID 156 (N): -2.105 -0.117 -1.002 0.782 1.777 -0.302 RESID 157 (M): 2.280 -0.858 -1.045 1.483 -0.081 0.044 RESID 158 (Y): -3.225 -0.061 -0.071 -0.058 -1.210 -0.566 RESID 159 (R): 0.814 0.134 1.301 0.982 1.601 0.834 RESID 160 (Y): 0.074 0.372 ----- -0.303 -3.450 0.187 RESID 161 (P): ----- 0.018 -0.334 0.928 -0.292 ----- RESID 162 (N): 1.440 -0.032 -0.937 -1.453 -1.330 -0.087 RESID 163 (Q): -4.130 -0.209 0.762 -0.413 0.804 -0.434 RESID 164 (V): -1.165 0.474 0.248 -1.529 -0.818 0.223 RESID 165 (Y): -1.327 0.605 -0.275 0.030 1.897 0.280 RESID 166 (Y): -7.513 -0.413 ----- 0.529 -0.311 0.384 RESID 167 (R): ----- -0.096 ----- 0.640 -1.619 ----- RESID 168 (P): ----- 0.337 0.868 1.240 0.305 ----- RESID 169 (V): -3.687 0.857 ----- 1.608 0.795 0.272 RESID 170 (D): ----- ----- -3.455 -1.794 -1.542 ----- RESID 171 (Q): 2.777 0.309 ----- -3.284 ----- 0.479 RESID 173 (S): ----- 0.118 ----- 0.026 -0.123 ----- RESID 174 (N): ----- 0.025 -2.468 -0.926 0.872 ----- RESID 175 (Q): -5.267 ----- -0.371 0.162 ----- -0.116 RESID 176 (N): -0.623 -0.022 0.482 -0.025 -0.225 -0.206 RESID 177 (N): 1.787 0.144 ----- -0.463 -0.360 0.138 RESID 178 (F): ----- ----- 0.441 0.595 ----- ----- RESID 179 (V): -0.648 0.217 -0.520 1.044 1.191 1.118 RESID 180 (H): -1.015 0.108 0.320 0.833 -2.120 0.511 RESID 181 (D): -1.618 0.173 -2.025 0.093 -0.217 -0.179 RESID 182 (C): 1.820 0.215 0.250 -2.651 14.442 -0.370 RESID 183 (V): 3.292 0.025 -0.993 0.321 0.559 1.827 RESID 184 (N): -1.622 -0.104 -0.078 0.266 0.237 0.223 RESID 185 (I): -3.286 -0.096 -0.163 -1.257 0.546 0.463 RESID 186 (T): 0.495 -0.121 0.305 1.327 -0.756 -0.007 RESID 187 (V): 0.711 -0.179 -0.595 0.686 -0.298 0.437 RESID 188 (K): 1.078 0.196 -0.307 -0.706 0.205 0.015 RESID 199 (E): -1.870 0.865 0.115 0.591 0.778 0.018 RESID 200 (N): -0.239 0.194 0.474 0.183 0.192 0.357 RESID 201 (F): 3.217 0.657 0.480 -1.160 -0.413 0.910 RESID 202 (T): 0.839 -0.055 -0.545 -1.667 0.920 1.142 RESID 203 (E): -1.708 -0.005 0.656 0.154 -0.120 0.062 RESID 204 (T): 0.304 -0.423 -1.378 0.673 0.763 -0.410 RESID 205 (D): -3.504 -0.143 -1.366 -0.469 1.058 -0.840 RESID 206 (I): 0.536 -0.342 -0.796 -0.715 -0.537 -0.059 RESID 207 (K): -1.354 -0.022 0.986 -0.008 0.289 0.045 RESID 208 (I): -0.288 0.017 0.201 -0.869 -0.097 0.314 RESID 209 (M): -0.679 0.186 -0.555 0.446 1.322 0.125 RESID 210 (E): -0.829 -0.334 -0.766 1.351 -0.510 0.605 RESID 211 (R): -4.150 0.128 0.483 -0.786 0.264 -0.140 RESID 212 (V): 0.503 0.001 0.186 0.438 1.288 -0.270 RESID 213 (V): -0.187 0.152 0.140 -0.555 -0.665 1.835 RESID 214 (E): 0.047 -0.371 -1.216 1.272 -0.588 -0.199 RESID 215 (Q): -3.465 -0.054 0.388 0.247 -0.137 -1.405 RESID 216 (M): 0.547 -0.191 -0.020 2.946 2.526 0.439 RESID 217 (C): 0.653 0.441 -0.433 -3.214 15.607 1.312 RESID 218 (I): 6.524 -0.406 0.546 1.768 0.823 0.268 RESID 219 (T): 3.744 -0.021 0.152 -0.071 -0.440 0.266 RESID 220 (Q): 2.921 -0.493 -0.711 -0.299 -0.259 0.994 RESID 221 (Y): -0.532 -1.396 0.550 1.393 -1.214 1.084 RESID 222 (Q): 3.021 0.079 -0.326 0.541 -0.209 -0.365 RESID 223 (R): 0.949 -0.199 0.870 0.215 0.072 0.590 RESID 224 (E): -2.178 -0.218 0.563 -1.113 0.534 0.854 RESID 225 (S): -1.047 -0.238 -0.941 -1.062 -0.285 -0.310 RESID 226 (Q): 0.778 0.120 -0.837 -0.539 0.265 -0.206 RESID 227 (A): -1.227 0.018 -0.863 -0.597 0.136 0.059 RESID 228 (Y): -1.708 0.008 -0.517 -0.961 0.060 -0.590 RESID 229 (Y): -0.202 0.331 -0.861 -2.063 -0.387 -0.691 RESID 230 (Q): 2.733 -0.164 0.804 0.677 -1.156 0.576 RESID 231 (R): 1.581 0.287 1.148 -0.581 2.563 -0.295 RESID 232 (G): 1.086 ----- 0.038 0.136 ----- -0.084 RESID 233 (A): -2.194 -0.251 -0.681 0.571 1.931 -0.347 DATA CS_STAT_INFO N RMS: 2.298 ppm Count: 119 Average Difference: 0.148 +/- 2.302 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 138 Average Difference: 0.091 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 119 Average Difference: -0.044 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 130 Average Difference: -0.030 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 2.288 ppm Count: 115 Average Difference: -0.091 +/- 2.296 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 119 Average Difference: -0.009 +/- 0.754 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 110.914 -0.404 RESID 93 (G): C 173.680 173.680 173.251 0.429 RESID 93 (G): CA 45.150 45.150 44.292 0.858 RESID 93 (G): H 8.410 8.410 8.630 -0.220 RESID 94 (L): N 121.790 121.790 123.328 -1.538 RESID 94 (L): HA 4.360 4.360 4.531 -0.171 RESID 94 (L): C 177.120 177.120 176.344 0.776 RESID 94 (L): CA 54.970 54.970 54.642 0.328 RESID 94 (L): CB 42.380 42.380 43.514 -1.135 RESID 94 (L): H 8.100 8.100 8.373 -0.273 RESID 95 (V): N 123.550 123.550 125.059 -1.509 RESID 95 (V): HA 4.380 4.380 4.444 -0.064 RESID 95 (V): CA 59.800 59.800 59.284 0.516 RESID 95 (V): CB 32.550 32.550 32.176 0.374 RESID 95 (V): H 8.200 8.200 8.237 -0.037 RESID 96 (P): HA 4.390 4.390 4.638 -0.248 RESID 96 (P): C 176.840 176.840 175.924 0.916 RESID 96 (P): CA 63.040 63.040 63.062 -0.022 RESID 96 (P): CB 32.080 32.080 31.914 0.166 RESID 97 (R): N 122.000 122.000 122.850 -0.850 RESID 97 (R): HA 4.300 4.300 4.546 -0.246 RESID 97 (R): C 176.970 176.970 175.485 1.485 RESID 97 (R): CA 56.300 56.300 55.129 1.171 RESID 97 (R): CB 30.810 30.810 31.775 -0.965 RESID 97 (R): H 8.490 8.490 8.204 0.286 RESID 98 (G): N 110.160 110.160 108.554 1.606 RESID 98 (G): C 173.990 173.990 173.382 0.608 RESID 98 (G): CA 45.140 45.140 45.135 0.005 RESID 98 (G): H 8.460 8.460 8.908 -0.448 RESID 99 (S): N 115.360 115.360 115.956 -0.596 RESID 99 (S): HA 4.420 4.420 4.583 -0.163 RESID 99 (S): C 174.380 174.380 173.370 1.010 RESID 99 (S): CA 58.240 58.240 57.736 0.504 RESID 99 (S): CB 63.840 63.840 64.757 -0.917 RESID 99 (S): H 8.220 8.220 8.220 -0.000 RESID 100 (H): N 120.670 120.670 121.265 -0.595 RESID 100 (H): HA 4.700 4.700 5.085 -0.385 RESID 100 (H): C 174.540 174.540 173.665 0.875 RESID 100 (H): CA 55.590 55.590 56.057 -0.467 RESID 100 (H): CB 29.370 29.370 30.724 -1.354 RESID 100 (H): H 8.580 8.580 8.207 0.373 RESID 101 (M): N 121.760 121.760 121.736 0.024 RESID 101 (M): HA 4.480 4.480 4.680 -0.200 RESID 101 (M): C 175.990 175.990 174.050 1.940 RESID 101 (M): CA 55.430 55.430 54.986 0.444 RESID 101 (M): CB 32.880 32.880 34.614 -1.734 RESID 101 (M): H 8.360 8.360 8.608 -0.248 RESID 102 (S): N 117.190 117.190 117.002 0.188 RESID 102 (S): HA 4.470 4.470 4.592 -0.122 RESID 102 (S): C 174.070 174.070 172.906 1.164 RESID 102 (S): CA 58.140 58.140 57.618 0.522 RESID 102 (S): CB 63.790 63.790 64.092 -0.302 RESID 102 (S): H 8.400 8.400 8.435 -0.035 RESID 103 (N): N 121.100 121.100 122.099 -0.999 RESID 103 (N): HA 4.710 4.710 4.957 -0.247 RESID 103 (N): C 174.720 174.720 174.284 0.436 RESID 103 (N): CA 53.020 53.020 52.894 0.126 RESID 103 (N): CB 38.900 38.900 39.197 -0.297 RESID 103 (N): H 8.460 8.460 8.512 -0.052 RESID 104 (K): N 122.740 122.740 122.699 0.041 RESID 104 (K): HA 4.590 4.590 4.830 -0.240 RESID 104 (K): CA 54.190 54.190 54.524 -0.334 RESID 104 (K): CB 32.540 32.540 33.199 -0.659 RESID 104 (K): H 8.270 8.270 8.468 -0.198 RESID 105 (P): HA 4.450 4.450 4.400 0.050 RESID 105 (P): C 176.860 176.860 176.133 0.727 RESID 105 (P): CA 63.010 63.010 63.915 -0.905 RESID 105 (P): CB 32.130 32.130 31.945 0.186 RESID 106 (S): N 116.950 116.950 113.451 3.499 RESID 106 (S): HA 4.440 4.440 4.251 0.189 RESID 106 (S): C 174.080 174.080 173.522 0.558 RESID 106 (S): CA 58.060 58.060 58.348 -0.288 RESID 106 (S): CB 63.990 63.990 62.549 1.441 RESID 106 (S): H 8.460 8.460 8.139 0.321 RESID 107 (K): N 124.140 124.140 116.661 7.479 RESID 107 (K): HA 4.610 4.610 4.032 0.578 RESID 107 (K): CA 54.190 54.190 56.411 -2.221 RESID 107 (K): CB 32.590 32.590 30.623 1.967 RESID 107 (K): H 8.350 8.350 8.252 0.098 RESID 108 (P): HA 4.410 4.410 4.463 -0.053 RESID 108 (P): C 176.770 176.770 177.172 -0.402 RESID 108 (P): CA 62.960 62.960 62.831 0.129 RESID 108 (P): CB 32.180 32.180 32.047 0.133 RESID 109 (K): N 121.980 121.980 122.990 -1.010 RESID 109 (K): HA 4.330 4.330 4.667 -0.337 RESID 109 (K): C 176.780 176.780 176.670 0.110 RESID 109 (K): CA 56.350 56.350 56.376 -0.026 RESID 109 (K): CB 32.940 32.940 32.814 0.126 RESID 109 (K): H 8.520 8.520 8.489 0.031 RESID 110 (T): N 115.200 115.200 114.914 0.286 RESID 110 (T): HA 4.330 4.330 4.541 -0.211 RESID 110 (T): C 173.910 173.910 173.341 0.569 RESID 110 (T): CA 61.620 61.620 60.630 0.990 RESID 110 (T): CB 69.940 69.940 69.772 0.168 RESID 110 (T): H 8.140 8.140 8.133 0.007 RESID 111 (N): N 121.260 121.260 122.441 -1.181 RESID 111 (N): HA 4.710 4.710 4.969 -0.259 RESID 111 (N): C 174.990 174.990 174.353 0.637 RESID 111 (N): CA 53.050 53.050 52.536 0.514 RESID 111 (N): CB 38.680 38.680 39.766 -1.086 RESID 111 (N): H 8.550 8.550 8.480 0.070 RESID 112 (M): N 121.220 121.220 121.146 0.074 RESID 112 (M): HA 4.430 4.430 4.632 -0.202 RESID 112 (M): C 175.960 175.960 175.795 0.165 RESID 112 (M): CA 55.430 55.430 55.797 -0.367 RESID 112 (M): CB 32.810 32.810 35.261 -2.450 RESID 112 (M): H 8.340 8.340 8.617 -0.277 RESID 113 (K): N 122.300 122.300 125.751 -3.451 RESID 113 (K): HA 4.240 4.240 4.521 -0.281 RESID 113 (K): C 176.120 176.120 175.386 0.734 RESID 113 (K): CA 56.350 56.350 55.878 0.472 RESID 113 (K): CB 33.020 33.020 31.323 1.697 RESID 113 (K): H 8.310 8.310 8.578 -0.268 RESID 114 (H): N 120.480 120.480 119.995 0.485 RESID 114 (H): HA 4.680 4.680 4.757 -0.077 RESID 114 (H): C 174.320 174.320 173.976 0.344 RESID 114 (H): CA 55.400 55.400 56.106 -0.706 RESID 114 (H): CB 29.420 29.420 31.869 -2.449 RESID 114 (H): H 8.500 8.500 8.384 0.116 RESID 115 (V): N 122.560 122.560 124.283 -1.723 RESID 115 (V): HA 4.090 4.090 4.186 -0.096 RESID 115 (V): C 175.460 175.460 173.832 1.628 RESID 115 (V): CA 61.980 61.980 61.265 0.715 RESID 115 (V): CB 32.860 32.860 32.762 0.098 RESID 115 (V): H 8.160 8.160 7.998 0.162 RESID 116 (A): N 128.130 128.130 128.584 -0.454 RESID 116 (A): HA 4.290 4.290 4.576 -0.286 RESID 116 (A): C 178.010 178.010 176.413 1.597 RESID 116 (A): CA 52.590 52.590 52.344 0.246 RESID 116 (A): CB 19.220 19.220 19.769 -0.549 RESID 116 (A): H 8.460 8.460 8.375 0.085 RESID 117 (G): N 108.640 108.640 109.357 -0.717 RESID 117 (G): C 173.850 173.850 172.809 1.041 RESID 117 (G): CA 45.120 45.120 45.439 -0.319 RESID 117 (G): H 8.380 8.380 8.272 0.108 RESID 118 (A): N 123.750 123.750 122.048 1.702 RESID 118 (A): HA 4.280 4.280 4.911 -0.631 RESID 118 (A): C 177.620 177.620 175.952 1.668 RESID 118 (A): CA 52.460 52.460 52.271 0.189 RESID 118 (A): CB 19.280 19.280 20.387 -1.107 RESID 118 (A): H 8.140 8.140 8.300 -0.160 RESID 119 (A): N 123.160 123.160 122.995 0.165 RESID 119 (A): HA 4.280 4.280 4.634 -0.354 RESID 119 (A): C 177.550 177.550 175.391 2.159 RESID 119 (A): CA 52.430 52.430 52.252 0.178 RESID 119 (A): CB 19.050 19.050 20.088 -1.038 RESID 119 (A): H 8.290 8.290 8.322 -0.032 RESID 120 (A): N 123.190 123.190 122.434 0.756 RESID 120 (A): HA 4.270 4.270 5.210 -0.940 RESID 120 (A): C 177.490 177.490 176.775 0.715 RESID 120 (A): CA 52.340 52.340 52.568 -0.228 RESID 120 (A): CB 19.140 19.140 19.573 -0.433 RESID 120 (A): H 8.190 8.190 10.678 -2.488 RESID 121 (A): N 123.140 123.140 124.268 -1.128 RESID 121 (A): HA 4.270 4.270 4.591 -0.321 RESID 121 (A): C 178.170 178.170 176.691 1.479 RESID 121 (A): CA 52.630 52.630 52.058 0.572 RESID 121 (A): CB 19.050 19.050 20.249 -1.199 RESID 121 (A): H 8.220 8.220 8.551 -0.331 RESID 122 (G): N 107.870 107.870 109.646 -1.776 RESID 122 (G): C 173.660 173.660 173.934 -0.274 RESID 122 (G): CA 45.130 45.130 45.772 -0.642 RESID 122 (G): H 8.290 8.290 8.354 -0.064 RESID 123 (A): N 123.440 123.440 127.101 -3.661 RESID 123 (A): HA 4.340 4.340 4.656 -0.316 RESID 123 (A): C 177.530 177.530 177.170 0.360 RESID 123 (A): CA 52.300 52.300 51.427 0.873 RESID 123 (A): CB 19.440 19.440 20.112 -0.672 RESID 123 (A): H 8.050 8.050 8.204 -0.154 RESID 124 (V): N 119.580 119.580 121.028 -1.448 RESID 124 (V): HA 4.110 4.110 4.325 -0.215 RESID 124 (V): C 176.310 176.310 175.271 1.039 RESID 124 (V): CA 62.180 62.180 61.765 0.415 RESID 124 (V): CB 32.740 32.740 32.814 -0.074 RESID 124 (V): H 8.120 8.120 8.197 -0.077 RESID 125 (V): N 124.550 124.550 125.818 -1.268 RESID 125 (V): HA 4.090 4.090 4.353 -0.263 RESID 125 (V): C 176.620 176.620 176.775 -0.155 RESID 125 (V): CA 62.410 62.410 61.604 0.806 RESID 125 (V): CB 32.650 32.650 33.921 -1.271 RESID 125 (V): H 8.260 8.260 8.414 -0.154 RESID 126 (G): N 113.040 113.040 114.992 -1.952 RESID 126 (G): C 174.620 174.620 174.811 -0.191 RESID 126 (G): CA 45.260 45.260 45.825 -0.565 RESID 126 (G): H 8.550 8.550 8.657 -0.107 RESID 127 (G): N 108.320 108.320 106.830 1.490 RESID 127 (G): C 174.310 174.310 175.470 -1.160 RESID 127 (G): CA 45.290 45.290 45.529 -0.239 RESID 127 (G): H 8.240 8.240 8.302 -0.062 RESID 128 (L): N 121.600 121.600 122.081 -0.481 RESID 128 (L): HA 4.330 4.330 4.405 -0.075 RESID 128 (L): C 177.960 177.960 177.982 -0.022 RESID 128 (L): CA 55.000 55.000 55.293 -0.293 RESID 128 (L): CB 42.370 42.370 42.442 -0.072 RESID 128 (L): H 8.220 8.220 7.831 0.389 RESID 129 (G): N 109.570 109.570 106.817 2.753 RESID 129 (G): C 174.680 174.680 175.003 -0.323 RESID 129 (G): CA 46.070 46.070 45.434 0.636 RESID 129 (G): H 8.490 8.490 8.264 0.226 RESID 130 (G): N 108.930 108.930 106.611 2.319 RESID 130 (G): C 173.790 173.790 173.328 0.462 RESID 130 (G): CA 45.090 45.090 45.048 0.042 RESID 130 (G): H 8.310 8.310 8.069 0.241 RESID 131 (Y): N 117.690 117.690 118.891 -1.201 RESID 131 (Y): HA 4.460 4.460 4.680 -0.220 RESID 131 (Y): C 175.500 175.500 174.733 0.767 RESID 131 (Y): CA 57.990 57.990 56.796 1.194 RESID 131 (Y): CB 39.980 39.980 40.493 -0.513 RESID 131 (Y): H 7.770 7.770 7.675 0.095 RESID 132 (M): N 120.920 120.920 122.405 -1.485 RESID 132 (M): HA 4.520 4.520 4.798 -0.278 RESID 132 (M): C 172.910 172.910 174.489 -1.579 RESID 132 (M): CA 53.730 53.730 55.099 -1.369 RESID 132 (M): CB 34.590 34.590 34.296 0.294 RESID 132 (M): H 9.060 9.060 8.440 0.620 RESID 133 (L): N 121.230 121.230 128.492 -7.262 RESID 133 (L): HA 4.490 4.490 4.970 -0.480 RESID 133 (L): C 178.220 178.220 176.871 1.349 RESID 133 (L): CA 53.370 53.370 54.195 -0.825 RESID 133 (L): CB 43.570 43.570 43.241 0.329 RESID 133 (L): H 8.070 8.070 8.607 -0.537 RESID 134 (G): N 114.740 114.740 113.639 1.101 RESID 134 (G): C 172.560 172.560 173.782 -1.222 RESID 134 (G): CA 44.970 44.970 44.992 -0.022 RESID 134 (G): H 9.330 9.330 8.912 0.418 RESID 135 (S): N 112.910 112.910 114.480 -1.570 RESID 135 (S): HA 4.470 4.470 4.504 -0.034 RESID 135 (S): C 175.420 175.420 173.677 1.743 RESID 135 (S): CA 58.410 58.410 57.411 0.999 RESID 135 (S): CB 63.990 63.990 65.669 -1.679 RESID 135 (S): H 8.320 8.320 8.158 0.162 RESID 136 (V): N 121.940 121.940 122.155 -0.215 RESID 136 (V): HA 4.060 4.060 3.826 0.234 RESID 136 (V): C 175.950 175.950 176.410 -0.460 RESID 136 (V): CA 63.900 63.900 63.430 0.470 RESID 136 (V): CB 32.160 32.160 31.851 0.309 RESID 136 (V): H 8.490 8.490 8.335 0.155 RESID 137 (M): N 125.490 125.490 127.025 -1.535 RESID 137 (M): HA 4.800 4.800 4.688 0.112 RESID 137 (M): C 175.290 175.290 175.673 -0.383 RESID 137 (M): CA 53.640 53.640 54.534 -0.894 RESID 137 (M): CB 36.990 36.990 35.287 1.703 RESID 137 (M): H 8.840 8.840 8.685 0.155 RESID 138 (S): N 116.140 116.140 117.486 -1.346 RESID 138 (S): HA 4.330 4.330 4.368 -0.038 RESID 138 (S): C 174.340 174.340 174.199 0.141 RESID 138 (S): CA 58.700 58.700 58.569 0.131 RESID 138 (S): CB 63.090 63.090 63.502 -0.412 RESID 138 (S): H 8.410 8.410 8.320 0.090 RESID 139 (R): N 125.960 125.960 122.778 3.182 RESID 139 (R): HA 4.420 4.420 4.286 0.134 RESID 139 (R): CA 54.950 54.950 55.244 -0.294 RESID 139 (R): H 8.630 8.630 8.468 0.162 RESID 140 (P): HA 4.370 4.370 4.471 -0.101 RESID 140 (P): C 176.060 176.060 175.539 0.521 RESID 140 (P): CA 62.450 62.450 62.629 -0.179 RESID 140 (P): CB 32.250 32.250 32.802 -0.552 RESID 141 (L): N 125.110 125.110 118.919 6.191 RESID 141 (L): HA 4.570 4.570 4.929 -0.359 RESID 141 (L): C 175.950 175.950 175.770 0.180 RESID 141 (L): CA 54.370 54.370 53.962 0.408 RESID 141 (L): CB 40.290 40.290 43.998 -3.708 RESID 141 (L): H 8.660 8.660 7.913 0.747 RESID 142 (I): N 122.550 122.550 118.144 4.406 RESID 142 (I): HA 3.960 3.960 4.094 -0.134 RESID 142 (I): C 173.690 173.690 174.437 -0.747 RESID 142 (I): CA 59.170 59.170 60.029 -0.859 RESID 142 (I): CB 39.730 39.730 40.909 -1.179 RESID 142 (I): H 7.080 7.080 7.886 -0.806 RESID 143 (H): N 122.200 122.200 124.267 -2.067 RESID 143 (H): HA 4.900 4.900 4.623 0.277 RESID 143 (H): C 174.570 174.570 174.858 -0.288 RESID 143 (H): CA 54.120 54.120 54.381 -0.261 RESID 143 (H): CB 29.190 29.190 27.749 1.441 RESID 143 (H): H 8.320 8.320 8.360 -0.040 RESID 144 (F): N 125.520 125.520 121.707 3.813 RESID 144 (F): HA 4.190 4.190 4.352 -0.162 RESID 144 (F): C 176.970 176.970 177.296 -0.326 RESID 144 (F): CA 59.940 59.940 58.660 1.280 RESID 144 (F): CB 40.040 40.040 39.241 0.799 RESID 144 (F): H 10.200 10.200 7.830 2.370 RESID 145 (G): N 108.640 108.640 106.677 1.963 RESID 145 (G): C 173.200 173.200 173.946 -0.746 RESID 145 (G): CA 45.660 45.660 44.830 0.830 RESID 145 (G): H 9.010 9.010 8.648 0.362 RESID 146 (N): N 114.690 114.690 120.049 -5.359 RESID 146 (N): HA 4.860 4.860 5.192 -0.332 RESID 146 (N): C 174.220 174.220 175.248 -1.028 RESID 146 (N): CA 52.540 52.540 51.888 0.652 RESID 146 (N): CB 41.480 41.480 40.051 1.429 RESID 146 (N): H 7.290 7.290 8.085 -0.795 RESID 147 (D): N 123.680 123.680 127.045 -3.365 RESID 147 (D): HA 4.420 4.420 4.292 0.128 RESID 147 (D): C 177.620 177.620 177.877 -0.257 RESID 147 (D): CA 57.750 57.750 57.902 -0.152 RESID 147 (D): CB 41.050 41.050 40.449 0.601 RESID 147 (D): H 8.970 8.970 9.040 -0.070 RESID 148 (Y): N 119.920 119.920 121.423 -1.503 RESID 148 (Y): HA 4.210 4.210 4.166 0.044 RESID 148 (Y): C 177.990 177.990 177.814 0.176 RESID 148 (Y): CA 61.630 61.630 61.861 -0.231 RESID 148 (Y): CB 37.570 37.570 38.404 -0.834 RESID 148 (Y): H 8.350 8.350 8.316 0.034 RESID 149 (E): N 119.510 119.510 118.060 1.450 RESID 149 (E): HA 3.520 3.520 3.887 -0.367 RESID 149 (E): C 177.750 177.750 179.216 -1.466 RESID 149 (E): CA 59.780 59.780 60.077 -0.297 RESID 149 (E): CB 29.370 29.370 28.888 0.482 RESID 149 (E): H 8.240 8.240 8.069 0.171 RESID 150 (D): N 117.840 117.840 120.986 -3.146 RESID 150 (D): HA 4.650 4.650 4.954 -0.304 RESID 150 (D): C 178.970 178.970 178.531 0.439 RESID 150 (D): CA 58.630 58.630 57.578 1.052 RESID 150 (D): CB 41.040 41.040 41.330 -0.290 RESID 150 (D): H 7.980 7.980 8.561 -0.581 RESID 151 (R): N 119.690 119.690 119.050 0.640 RESID 151 (R): HA 3.980 3.980 4.127 -0.147 RESID 151 (R): C 177.590 177.590 178.233 -0.643 RESID 151 (R): CA 59.510 59.510 59.040 0.470 RESID 151 (R): CB 29.870 29.870 29.685 0.185 RESID 151 (R): H 8.110 8.110 8.563 -0.453 RESID 152 (Y): N 121.040 121.040 122.546 -1.506 RESID 152 (Y): HA 3.850 3.850 3.888 -0.038 RESID 152 (Y): C 179.570 179.570 177.615 1.955 RESID 152 (Y): CA 61.980 61.980 62.001 -0.021 RESID 152 (Y): CB 38.480 38.480 38.009 0.471 RESID 152 (Y): H 8.420 8.420 8.206 0.214 RESID 153 (Y): N 119.300 119.300 119.094 0.206 RESID 153 (Y): HA 4.260 4.260 4.267 -0.007 RESID 153 (Y): C 176.530 176.530 177.996 -1.466 RESID 153 (Y): CA 61.260 61.260 60.893 0.367 RESID 153 (Y): CB 38.490 38.490 38.591 -0.101 RESID 153 (Y): H 8.820 8.820 7.925 0.895 RESID 154 (R): N 116.710 116.710 119.216 -2.506 RESID 154 (R): HA 3.710 3.710 3.688 0.022 RESID 154 (R): C 179.210 179.210 178.162 1.048 RESID 154 (R): CA 59.760 59.760 58.612 1.148 RESID 154 (R): CB 29.640 29.640 30.228 -0.588 RESID 154 (R): H 7.700 7.700 7.546 0.154 RESID 155 (E): N 115.840 115.840 116.569 -0.729 RESID 155 (E): HA 4.080 4.080 4.275 -0.195 RESID 155 (E): C 177.470 177.470 177.454 0.016 RESID 155 (E): CA 57.960 57.960 57.794 0.166 RESID 155 (E): CB 29.970 29.970 29.834 0.136 RESID 155 (E): H 8.050 8.050 8.138 -0.088 RESID 156 (N): N 115.060 115.060 117.033 -1.973 RESID 156 (N): HA 4.610 4.610 4.823 -0.213 RESID 156 (N): C 174.980 174.980 175.941 -0.961 RESID 156 (N): CA 54.290 54.290 53.312 0.978 RESID 156 (N): CB 40.820 40.820 39.052 1.768 RESID 156 (N): H 7.540 7.540 7.801 -0.261 RESID 157 (M): N 119.300 119.300 117.100 2.200 RESID 157 (M): HA 3.600 3.600 4.451 -0.851 RESID 157 (M): C 176.300 176.300 176.754 -0.454 RESID 157 (M): CA 59.740 59.740 58.006 1.734 RESID 157 (M): CB 32.290 32.290 31.910 0.380 RESID 157 (M): H 7.550 7.550 7.484 0.066 RESID 158 (Y): N 114.090 114.090 117.914 -3.824 RESID 158 (Y): HA 4.210 4.210 4.202 0.008 RESID 158 (Y): C 175.940 175.940 176.448 -0.508 RESID 158 (Y): CA 59.100 59.100 59.516 -0.416 RESID 158 (Y): CB 36.470 36.470 37.489 -1.019 RESID 158 (Y): H 7.620 7.620 8.115 -0.495 RESID 159 (R): N 118.560 118.560 117.883 0.677 RESID 159 (R): HA 4.050 4.050 3.774 0.276 RESID 159 (R): C 176.560 176.560 176.368 0.192 RESID 159 (R): CA 56.220 56.220 56.061 0.159 RESID 159 (R): CB 30.520 30.520 29.762 0.758 RESID 159 (R): H 7.480 7.480 6.525 0.955 RESID 160 (Y): N 120.140 120.140 120.256 -0.116 RESID 160 (Y): HA 5.060 5.060 4.494 0.566 RESID 160 (Y): CA 54.140 54.140 55.368 -1.228 RESID 160 (Y): CB 35.900 35.900 37.792 -1.892 RESID 160 (Y): H 7.400 7.400 6.967 0.433 RESID 161 (P): HA 4.650 4.650 4.566 0.084 RESID 161 (P): C 175.530 175.530 175.908 -0.378 RESID 161 (P): CA 63.670 63.670 62.584 1.086 RESID 161 (P): CB 32.920 32.920 33.238 -0.318 RESID 162 (N): N 115.570 115.570 114.899 0.671 RESID 162 (N): HA 4.740 4.740 4.666 0.074 RESID 162 (N): C 172.810 172.810 174.867 -2.057 RESID 162 (N): CA 51.610 51.610 53.721 -2.111 RESID 162 (N): CB 37.810 37.810 39.110 -1.300 RESID 162 (N): H 8.480 8.480 8.447 0.033 RESID 163 (Q): N 113.330 113.330 119.184 -5.854 RESID 163 (Q): HA 4.500 4.500 4.475 0.025 RESID 163 (Q): C 174.750 174.750 174.864 -0.114 RESID 163 (Q): CA 54.150 54.150 55.063 -0.913 RESID 163 (Q): CB 33.940 33.940 30.750 3.191 RESID 163 (Q): H 7.310 7.310 7.693 -0.383 RESID 164 (V): N 112.180 112.180 113.786 -1.606 RESID 164 (V): HA 4.870 4.870 4.297 0.573 RESID 164 (V): C 173.940 173.940 173.618 0.322 RESID 164 (V): CA 58.590 58.590 60.143 -1.553 RESID 164 (V): CB 33.750 33.750 34.282 -0.532 RESID 164 (V): H 8.550 8.550 7.805 0.745 RESID 165 (Y): N 120.850 120.850 122.665 -1.815 RESID 165 (Y): HA 5.570 5.570 5.165 0.405 RESID 165 (Y): C 174.570 174.570 175.331 -0.761 RESID 165 (Y): CA 57.020 57.020 56.488 0.532 RESID 165 (Y): CB 41.700 41.700 39.663 2.037 RESID 165 (Y): H 8.240 8.240 8.100 0.140 RESID 166 (Y): N 111.060 111.060 118.533 -7.473 RESID 166 (Y): HA 4.780 4.780 5.195 -0.415 RESID 166 (Y): CA 55.860 55.860 55.182 0.678 RESID 166 (Y): CB 40.310 40.310 40.722 -0.412 RESID 166 (Y): H 8.570 8.570 8.223 0.347 RESID 167 (R): HA 4.610 4.610 4.384 0.226 RESID 167 (R): CA 53.390 53.390 54.661 -1.271 RESID 167 (R): CB 29.880 29.880 30.323 -0.443 RESID 168 (P): HA 4.590 4.590 4.181 0.409 RESID 168 (P): C 178.080 178.080 176.763 1.317 RESID 168 (P): CA 63.450 63.450 62.023 1.427 RESID 168 (P): CB 32.590 32.590 32.157 0.433 RESID 169 (V): N 119.390 119.390 118.415 0.975 RESID 169 (V): HA 4.260 4.260 3.568 0.692 RESID 169 (V): CA 64.950 64.950 63.310 1.640 RESID 169 (V): CB 32.420 32.420 31.214 1.206 RESID 169 (V): H 8.620 8.620 8.258 0.362 RESID 170 (D): C 173.380 173.380 175.197 -1.817 RESID 170 (D): CA 53.170 53.170 54.141 -0.971 RESID 170 (D): CB 38.660 38.660 39.345 -0.685 RESID 171 (Q): N 120.230 120.230 118.992 1.238 RESID 171 (Q): HA 4.440 4.440 4.473 -0.033 RESID 171 (Q): CA 53.480 53.480 54.388 -0.908 RESID 171 (Q): H 7.940 7.940 7.102 0.838 RESID 173 (S): HA 4.580 4.580 4.565 0.015 RESID 173 (S): CA 59.150 59.150 57.556 1.594 RESID 173 (S): CB 64.020 64.020 64.861 -0.841 RESID 174 (N): HA 4.720 4.720 4.721 -0.001 RESID 174 (N): C 173.900 173.900 177.038 -3.138 RESID 174 (N): CA 52.270 52.270 53.571 -1.301 RESID 174 (N): CB 40.220 40.220 39.113 1.107 RESID 175 (Q): N 119.830 119.830 124.780 -4.950 RESID 175 (Q): C 176.830 176.830 177.140 -0.310 RESID 175 (Q): CA 59.030 59.030 59.178 -0.148 RESID 175 (Q): H 8.620 8.620 8.917 -0.297 RESID 176 (N): N 117.150 117.150 117.476 -0.326 RESID 176 (N): HA 4.210 4.210 4.266 -0.056 RESID 176 (N): C 177.870 177.870 177.112 0.758 RESID 176 (N): CA 56.490 56.490 56.153 0.337 RESID 176 (N): CB 37.680 37.680 37.718 -0.038 RESID 176 (N): H 8.400 8.400 8.439 -0.039 RESID 177 (N): N 118.450 118.450 118.678 -0.228 RESID 177 (N): HA 4.550 4.550 4.499 0.051 RESID 177 (N): CA 56.000 56.000 56.536 -0.536 RESID 177 (N): CB 38.030 38.030 38.810 -0.780 RESID 177 (N): H 8.590 8.590 7.951 0.639 RESID 178 (F): C 177.640 177.640 177.279 0.361 RESID 178 (F): CA 60.890 60.890 60.180 0.710 RESID 179 (V): N 120.360 120.360 121.364 -1.004 RESID 179 (V): HA 3.440 3.440 3.138 0.302 RESID 179 (V): C 176.790 176.790 177.524 -0.734 RESID 179 (V): CA 67.570 67.570 66.513 1.058 RESID 179 (V): CB 31.950 31.950 31.184 0.766 RESID 179 (V): H 8.900 8.900 7.816 1.084 RESID 180 (H): N 116.660 116.660 117.377 -0.717 RESID 180 (H): HA 4.300 4.300 4.238 0.062 RESID 180 (H): C 176.980 176.980 176.926 0.054 RESID 180 (H): CA 59.300 59.300 58.610 0.690 RESID 180 (H): CB 28.350 28.350 30.389 -2.039 RESID 180 (H): H 8.370 8.370 7.998 0.372 RESID 181 (D): N 118.500 118.500 120.406 -1.906 RESID 181 (D): HA 4.540 4.540 4.449 0.091 RESID 181 (D): C 176.030 176.030 178.177 -2.147 RESID 181 (D): CA 57.230 57.230 56.959 0.271 RESID 181 (D): CB 40.980 40.980 40.971 0.009 RESID 181 (D): H 7.530 7.530 7.814 -0.284 RESID 182 (C): N 119.410 119.410 118.048 1.362 RESID 182 (C): HA 4.670 4.670 4.441 0.229 RESID 182 (C): C 177.170 177.170 177.077 0.093 RESID 182 (C): CA 58.660 58.660 61.400 -2.740 RESID 182 (C): CB 40.730 40.730 26.257 14.473 RESID 182 (C): H 8.030 8.030 8.400 -0.370 RESID 183 (V): N 124.440 124.440 121.634 2.806 RESID 183 (V): HA 3.610 3.610 3.676 -0.066 RESID 183 (V): C 176.980 176.980 177.968 -0.988 RESID 183 (V): CA 66.470 66.470 65.979 0.491 RESID 183 (V): CB 31.920 31.920 30.738 1.182 RESID 183 (V): H 9.150 9.150 7.597 1.553 RESID 184 (N): N 115.940 115.940 118.229 -2.289 RESID 184 (N): HA 4.280 4.280 4.386 -0.106 RESID 184 (N): C 177.630 177.630 178.057 -0.427 RESID 184 (N): CA 56.550 56.550 56.264 0.286 RESID 184 (N): CB 38.820 38.820 38.328 0.492 RESID 184 (N): H 7.640 7.640 7.588 0.052 RESID 185 (I): N 116.240 116.240 119.832 -3.592 RESID 185 (I): HA 3.790 3.790 3.818 -0.028 RESID 185 (I): C 177.450 177.450 177.697 -0.247 RESID 185 (I): CA 61.530 61.530 63.216 -1.686 RESID 185 (I): CB 37.060 37.060 36.579 0.481 RESID 185 (I): H 8.310 8.310 7.501 0.809 RESID 186 (T): N 117.950 117.950 116.736 1.214 RESID 186 (T): HA 4.010 4.010 4.127 -0.117 RESID 186 (T): C 177.170 177.170 176.968 0.202 RESID 186 (T): CA 68.360 68.360 67.107 1.253 RESID 186 (T): CB 68.220 68.220 68.674 -0.454 RESID 186 (T): H 7.980 7.980 7.855 0.125 RESID 187 (V): N 118.820 118.820 118.375 0.445 RESID 187 (V): HA 3.770 3.770 3.908 -0.138 RESID 187 (V): C 177.150 177.150 177.652 -0.502 RESID 187 (V): CA 66.040 66.040 64.939 1.101 RESID 187 (V): CB 31.310 31.310 31.739 -0.429 RESID 187 (V): H 8.510 8.510 8.000 0.510 RESID 188 (K): N 120.040 120.040 118.956 1.084 RESID 188 (K): HA 4.240 4.240 4.098 0.142 RESID 188 (K): C 176.870 176.870 177.440 -0.570 RESID 188 (K): CA 57.250 57.250 57.529 -0.279 RESID 188 (K): CB 32.550 32.550 32.375 0.175 RESID 188 (K): H 7.400 7.400 7.365 0.035 RESID 199 (E): N 120.200 120.200 121.559 -1.359 RESID 199 (E): HA 4.320 4.320 3.497 0.823 RESID 199 (E): C 175.350 175.350 174.916 0.434 RESID 199 (E): CA 56.160 56.160 55.641 0.519 RESID 199 (E): CB 30.890 30.890 30.508 0.382 RESID 199 (E): H 8.210 8.210 8.299 -0.089 RESID 200 (N): N 116.110 116.110 116.137 -0.027 RESID 200 (N): HA 4.490 4.490 4.290 0.200 RESID 200 (N): C 174.550 174.550 174.435 0.115 RESID 200 (N): CA 53.650 53.650 53.752 -0.102 RESID 200 (N): CB 37.650 37.650 36.858 0.792 RESID 200 (N): H 8.550 8.550 8.316 0.234 RESID 201 (F): N 118.760 118.760 116.595 2.165 RESID 201 (F): HA 5.250 5.250 4.519 0.731 RESID 201 (F): C 176.890 176.890 177.032 -0.142 RESID 201 (F): CA 56.260 56.260 57.027 -0.767 RESID 201 (F): CB 39.450 39.450 39.601 -0.151 RESID 201 (F): H 8.070 8.070 7.348 0.722 RESID 202 (T): N 114.850 114.850 116.461 -1.611 RESID 202 (T): HA 4.580 4.580 4.587 -0.007 RESID 202 (T): C 175.130 175.130 175.616 -0.486 RESID 202 (T): CA 60.520 60.520 62.107 -1.587 RESID 202 (T): CB 71.820 71.820 70.476 1.344 RESID 202 (T): H 9.400 9.400 8.418 0.982 RESID 203 (E): N 119.840 119.840 121.589 -1.749 RESID 203 (E): HA 4.040 4.040 4.071 -0.031 RESID 203 (E): C 178.710 178.710 178.241 0.469 RESID 203 (E): CA 59.770 59.770 59.660 0.110 RESID 203 (E): CB 29.200 29.200 28.967 0.233 RESID 203 (E): H 9.020 9.020 8.933 0.087 RESID 204 (T): N 115.470 115.470 113.901 1.569 RESID 204 (T): HA 3.810 3.810 4.209 -0.399 RESID 204 (T): C 175.160 175.160 176.425 -1.265 RESID 204 (T): CA 66.190 66.190 64.985 1.205 RESID 204 (T): CB 68.840 68.840 68.648 0.192 RESID 204 (T): H 7.940 7.940 8.014 -0.074 RESID 205 (D): N 119.510 119.510 122.830 -3.320 RESID 205 (D): HA 4.480 4.480 4.497 -0.017 RESID 205 (D): C 177.520 177.520 178.461 -0.941 RESID 205 (D): CA 57.500 57.500 57.253 0.247 RESID 205 (D): CB 41.510 41.510 40.202 1.308 RESID 205 (D): H 7.560 7.560 8.368 -0.808 RESID 206 (I): N 119.500 119.500 118.911 0.589 RESID 206 (I): HA 3.460 3.460 3.748 -0.287 RESID 206 (I): C 177.090 177.090 177.922 -0.832 RESID 206 (I): CA 64.570 64.570 65.228 -0.658 RESID 206 (I): CB 37.290 37.290 37.837 -0.547 RESID 206 (I): H 8.160 8.160 7.932 0.228 RESID 207 (K): N 119.160 119.160 120.452 -1.292 RESID 207 (K): HA 4.050 4.050 4.295 -0.245 RESID 207 (K): C 179.780 179.780 178.707 1.073 RESID 207 (K): CA 59.090 59.090 59.080 0.010 RESID 207 (K): CB 32.180 32.180 32.045 0.134 RESID 207 (K): H 7.670 7.670 7.593 0.077 RESID 208 (I): N 119.070 119.070 118.641 0.429 RESID 208 (I): HA 3.760 3.760 3.658 0.102 RESID 208 (I): C 177.870 177.870 177.947 -0.077 RESID 208 (I): CA 63.980 63.980 64.628 -0.648 RESID 208 (I): CB 37.780 37.780 37.654 0.126 RESID 208 (I): H 7.690 7.690 7.248 0.442 RESID 209 (M): N 118.890 118.890 119.092 -0.202 RESID 209 (M): HA 3.760 3.760 3.540 0.220 RESID 209 (M): C 177.920 177.920 177.829 0.091 RESID 209 (M): CA 59.020 59.020 58.465 0.555 RESID 209 (M): CB 32.990 32.990 31.892 1.098 RESID 209 (M): H 8.850 8.850 8.348 0.502 RESID 210 (E): N 117.940 117.940 119.105 -1.165 RESID 210 (E): HA 3.670 3.670 3.964 -0.294 RESID 210 (E): C 178.230 178.230 178.844 -0.614 RESID 210 (E): CA 60.740 60.740 60.078 0.662 RESID 210 (E): CB 28.930 28.930 29.192 -0.262 RESID 210 (E): H 8.540 8.540 7.705 0.835 RESID 211 (R): N 116.430 116.430 118.807 -2.377 RESID 211 (R): HA 4.200 4.200 4.085 0.115 RESID 211 (R): C 179.080 179.080 178.944 0.136 RESID 211 (R): CA 58.390 58.390 58.494 -0.104 RESID 211 (R): CB 30.430 30.430 29.537 0.893 RESID 211 (R): H 7.240 7.240 7.413 -0.173 RESID 212 (V): N 120.190 120.190 119.895 0.295 RESID 212 (V): HA 3.470 3.470 3.588 -0.118 RESID 212 (V): C 177.760 177.760 178.207 -0.447 RESID 212 (V): CA 66.300 66.300 66.285 0.015 RESID 212 (V): CB 32.790 32.790 31.116 1.674 RESID 212 (V): H 8.050 8.050 8.179 -0.129 RESID 213 (V): N 119.080 119.080 118.883 0.197 RESID 213 (V): HA 3.680 3.680 3.482 0.198 RESID 213 (V): C 177.530 177.530 177.640 -0.110 RESID 213 (V): CA 65.980 65.980 66.992 -1.012 RESID 213 (V): CB 31.040 31.040 31.599 -0.558 RESID 213 (V): H 9.200 9.200 7.745 1.455 RESID 214 (E): N 120.860 120.860 120.440 0.420 RESID 214 (E): HA 3.550 3.550 3.918 -0.368 RESID 214 (E): C 177.540 177.540 178.754 -1.214 RESID 214 (E): CA 60.980 60.980 59.901 1.079 RESID 214 (E): CB 29.190 29.190 29.642 -0.452 RESID 214 (E): H 7.880 7.880 8.388 -0.508 RESID 215 (Q): N 114.450 114.450 117.631 -3.181 RESID 215 (Q): HA 3.960 3.960 4.087 -0.127 RESID 215 (Q): C 178.900 178.900 178.583 0.317 RESID 215 (Q): CA 58.610 58.610 58.216 0.394 RESID 215 (Q): CB 27.690 27.690 27.851 -0.161 RESID 215 (Q): H 7.060 7.060 8.126 -1.066 RESID 216 (M): N 119.440 119.440 118.513 0.927 RESID 216 (M): HA 4.140 4.140 4.224 -0.084 RESID 216 (M): C 178.310 178.310 177.943 0.367 RESID 216 (M): CA 59.710 59.710 58.190 1.520 RESID 216 (M): CB 34.550 34.550 32.400 2.150 RESID 216 (M): H 7.920 7.920 7.521 0.399 RESID 217 (C): N 118.970 118.970 118.253 0.717 RESID 217 (C): HA 4.380 4.380 3.976 0.404 RESID 217 (C): C 176.910 176.910 177.264 -0.354 RESID 217 (C): CA 59.860 59.860 62.662 -2.802 RESID 217 (C): CB 41.940 41.940 26.738 15.202 RESID 217 (C): H 9.240 9.240 7.944 1.296 RESID 218 (I): N 123.890 123.890 118.096 5.794 RESID 218 (I): HA 3.500 3.500 3.919 -0.419 RESID 218 (I): C 177.990 177.990 177.540 0.450 RESID 218 (I): CA 66.820 66.820 64.987 1.833 RESID 218 (I): CB 38.080 38.080 37.383 0.698 RESID 218 (I): H 8.310 8.310 7.931 0.379 RESID 219 (T): N 118.720 118.720 114.969 3.751 RESID 219 (T): HA 3.900 3.900 3.898 0.002 RESID 219 (T): C 176.710 176.710 176.717 -0.007 RESID 219 (T): CA 67.190 67.190 66.793 0.397 RESID 219 (T): CB 68.130 68.130 68.461 -0.331 RESID 219 (T): H 8.080 8.080 7.911 0.169 RESID 220 (Q): N 122.330 122.330 119.175 3.155 RESID 220 (Q): HA 3.620 3.620 4.152 -0.532 RESID 220 (Q): C 177.170 177.170 178.078 -0.908 RESID 220 (Q): CA 58.660 58.660 58.864 -0.204 RESID 220 (Q): CB 28.140 28.140 28.113 0.026 RESID 220 (Q): H 8.750 8.750 7.856 0.894 RESID 221 (Y): N 120.710 120.710 121.734 -1.024 RESID 221 (Y): HA 2.880 2.880 4.260 -1.380 RESID 221 (Y): C 178.180 178.180 177.636 0.544 RESID 221 (Y): CA 62.050 62.050 60.832 1.218 RESID 221 (Y): CB 36.970 36.970 38.184 -1.214 RESID 221 (Y): H 8.610 8.610 7.533 1.077 RESID 222 (Q): N 120.070 120.070 116.607 3.463 RESID 222 (Q): HA 3.710 3.710 3.757 -0.047 RESID 222 (Q): C 178.660 178.660 178.997 -0.337 RESID 222 (Q): CA 59.080 59.080 58.187 0.893 RESID 222 (Q): CB 27.470 27.470 27.617 -0.148 RESID 222 (Q): H 8.210 8.210 8.497 -0.287 RESID 223 (R): N 118.900 118.900 119.140 -0.240 RESID 223 (R): HA 3.950 3.950 4.173 -0.223 RESID 223 (R): C 179.570 179.570 178.820 0.750 RESID 223 (R): CA 59.190 59.190 58.946 0.244 RESID 223 (R): CB 30.440 30.440 30.241 0.199 RESID 223 (R): H 8.030 8.030 7.416 0.614 RESID 224 (E): N 117.480 117.480 119.862 -2.382 RESID 224 (E): HA 4.010 4.010 4.277 -0.267 RESID 224 (E): C 178.890 178.890 178.842 0.048 RESID 224 (E): CA 57.740 57.740 58.587 -0.847 RESID 224 (E): CB 29.890 29.890 29.523 0.367 RESID 224 (E): H 8.260 8.260 7.999 0.261 RESID 225 (S): N 114.930 114.930 115.930 -1.000 RESID 225 (S): HA 3.950 3.950 4.088 -0.138 RESID 225 (S): C 175.620 175.620 176.497 -0.877 RESID 225 (S): CA 61.020 61.020 62.215 -1.195 RESID 225 (S): CB 62.680 62.680 62.961 -0.281 RESID 225 (S): H 8.310 8.310 8.570 -0.260 RESID 226 (Q): N 120.300 120.300 119.876 0.424 RESID 226 (Q): HA 4.120 4.120 4.032 0.088 RESID 226 (Q): C 177.260 177.260 178.308 -1.048 RESID 226 (Q): CA 57.910 57.910 58.395 -0.485 RESID 226 (Q): CB 28.280 28.280 28.011 0.269 RESID 226 (Q): H 7.620 7.620 7.693 -0.073 RESID 227 (A): N 120.920 120.920 122.019 -1.099 RESID 227 (A): HA 4.150 4.150 4.130 0.020 RESID 227 (A): C 178.710 178.710 179.209 -0.499 RESID 227 (A): CA 53.900 53.900 54.328 -0.428 RESID 227 (A): CB 18.480 18.480 18.687 -0.207 RESID 227 (A): H 7.590 7.590 7.499 0.091 RESID 228 (Y): N 118.610 118.610 120.625 -2.015 RESID 228 (Y): HA 4.210 4.210 4.188 0.022 RESID 228 (Y): C 176.800 176.800 177.089 -0.289 RESID 228 (Y): CA 59.850 59.850 61.490 -1.640 RESID 228 (Y): CB 38.680 38.680 38.619 0.061 RESID 228 (Y): H 7.920 7.920 8.177 -0.257 RESID 229 (Y): N 118.570 118.570 118.076 0.494 RESID 229 (Y): HA 4.360 4.360 4.287 0.073 RESID 229 (Y): C 176.350 176.350 177.463 -1.113 RESID 229 (Y): CA 59.010 59.010 60.992 -1.982 RESID 229 (Y): CB 38.220 38.220 38.870 -0.650 RESID 229 (Y): H 7.860 7.860 8.415 -0.555 RESID 230 (Q): N 119.850 119.850 116.521 3.329 RESID 230 (Q): HA 4.210 4.210 4.294 -0.084 RESID 230 (Q): C 176.050 176.050 176.113 -0.063 RESID 230 (Q): CA 56.250 56.250 55.968 0.282 RESID 230 (Q): CB 28.860 28.860 30.174 -1.314 RESID 230 (Q): H 7.920 7.920 7.564 0.356 RESID 231 (R): N 120.850 120.850 117.498 3.352 RESID 231 (R): HA 4.240 4.240 3.922 0.318 RESID 231 (R): C 176.890 176.890 175.925 0.965 RESID 231 (R): CA 56.640 56.640 56.811 -0.171 RESID 231 (R): CB 30.690 30.690 28.912 1.778 RESID 231 (R): H 7.980 7.980 8.007 -0.027 RESID 232 (G): N 109.450 109.450 107.088 2.362 RESID 232 (G): C 173.560 173.560 173.213 0.347 RESID 232 (G): CA 45.140 45.140 44.429 0.711 RESID 232 (G): H 8.250 8.250 8.314 -0.064 RESID 233 (A): N 124.050 124.050 125.145 -1.095 RESID 233 (A): HA 4.340 4.340 4.497 -0.157 RESID 233 (A): C 176.870 176.870 177.178 -0.308 RESID 233 (A): CA 52.390 52.390 51.827 0.563 RESID 233 (A): CB 19.440 19.440 18.942 0.498 RESID 233 (A): H 8.080 8.080 7.620 0.460 N HA C CA CB H RESID 94 (L): -1.538 -0.171 0.776 0.328 -1.135 -0.273 RESID 95 (V): -1.509 -0.064 ----- 0.516 0.374 -0.037 RESID 96 (P): ----- -0.248 0.916 -0.022 0.166 ----- RESID 97 (R): -0.850 -0.246 1.485 1.171 -0.965 0.286 RESID 98 (G): 1.606 ----- 0.608 0.005 ----- -0.448 RESID 99 (S): -0.596 -0.163 1.010 0.504 -0.917 -0.000 RESID 100 (H): -0.595 -0.385 0.875 -0.467 -1.354 0.373 RESID 101 (M): 0.024 -0.200 1.940 0.444 -1.734 -0.248 RESID 102 (S): 0.188 -0.122 1.164 0.522 -0.302 -0.035 RESID 103 (N): -0.999 -0.247 0.436 0.126 -0.297 -0.052 RESID 104 (K): 0.041 -0.240 ----- -0.334 -0.659 -0.198 RESID 105 (P): ----- 0.050 0.727 -0.905 0.186 ----- RESID 106 (S): 3.499 0.189 0.558 -0.288 1.441 0.321 RESID 107 (K): 7.479 0.578 ----- -2.221 1.967 0.098 RESID 108 (P): ----- -0.053 -0.402 0.129 0.133 ----- RESID 109 (K): -1.010 -0.337 0.110 -0.026 0.126 0.031 RESID 110 (T): 0.286 -0.211 0.569 0.990 0.168 0.007 RESID 111 (N): -1.181 -0.259 0.637 0.514 -1.086 0.070 RESID 112 (M): 0.074 -0.202 0.165 -0.367 -2.450 -0.277 RESID 113 (K): -3.451 -0.281 0.734 0.472 1.697 -0.268 RESID 114 (H): 0.485 -0.077 0.344 -0.706 -2.449 0.116 RESID 115 (V): -1.723 -0.096 1.628 0.715 0.098 0.162 RESID 116 (A): -0.454 -0.286 1.597 0.246 -0.549 0.085 RESID 117 (G): -0.717 ----- 1.041 -0.319 ----- 0.108 RESID 118 (A): 1.702 -0.631 1.668 0.189 -1.107 -0.160 RESID 119 (A): 0.165 -0.354 2.159 0.178 -1.038 -0.032 RESID 120 (A): 0.756 -0.940 0.715 -0.228 -0.433 -2.488 RESID 121 (A): -1.128 -0.321 1.479 0.572 -1.199 -0.331 RESID 122 (G): -1.776 ----- -0.274 -0.642 ----- -0.064 RESID 123 (A): -3.661 -0.316 0.360 0.873 -0.672 -0.154 RESID 124 (V): -1.448 -0.215 1.039 0.415 -0.074 -0.077 RESID 125 (V): -1.268 -0.263 -0.155 0.806 -1.271 -0.154 RESID 126 (G): -1.952 ----- -0.191 -0.565 ----- -0.107 RESID 127 (G): 1.490 ----- -1.160 -0.239 ----- -0.062 RESID 128 (L): -0.481 -0.075 -0.022 -0.293 -0.072 0.389 RESID 129 (G): 2.753 ----- -0.323 0.636 ----- 0.226 RESID 130 (G): 2.319 ----- 0.462 0.042 ----- 0.241 RESID 131 (Y): -1.201 -0.220 0.767 1.194 -0.513 0.095 RESID 132 (M): -1.485 -0.278 -1.579 -1.369 0.294 0.620 RESID 133 (L): -7.262 -0.480 1.349 -0.825 0.329 -0.537 RESID 134 (G): 1.101 ----- -1.222 -0.022 ----- 0.418 RESID 135 (S): -1.570 -0.034 1.743 0.999 -1.679 0.162 RESID 136 (V): -0.215 0.234 -0.460 0.470 0.309 0.155 RESID 137 (M): -1.535 0.112 -0.383 -0.894 1.703 0.155 RESID 138 (S): -1.346 -0.038 0.141 0.131 -0.412 0.090 RESID 139 (R): 3.182 0.134 ----- -0.294 ----- 0.162 RESID 140 (P): ----- -0.101 0.521 -0.179 -0.552 ----- RESID 141 (L): 6.191 -0.359 0.180 0.408 -3.708 0.747 RESID 142 (I): 4.406 -0.134 -0.747 -0.859 -1.179 -0.806 RESID 143 (H): -2.067 0.277 -0.288 -0.261 1.441 -0.040 RESID 144 (F): 3.813 -0.162 -0.326 1.280 0.799 2.370 RESID 145 (G): 1.963 ----- -0.746 0.830 ----- 0.362 RESID 146 (N): -5.359 -0.332 -1.028 0.652 1.429 -0.795 RESID 147 (D): -3.365 0.128 -0.257 -0.152 0.601 -0.070 RESID 148 (Y): -1.503 0.044 0.176 -0.231 -0.834 0.034 RESID 149 (E): 1.450 -0.367 -1.466 -0.297 0.482 0.171 RESID 150 (D): -3.146 -0.304 0.439 1.052 -0.290 -0.581 RESID 151 (R): 0.640 -0.147 -0.643 0.470 0.185 -0.453 RESID 152 (Y): -1.506 -0.038 1.955 -0.021 0.471 0.214 RESID 153 (Y): 0.206 -0.007 -1.466 0.367 -0.101 0.895 RESID 154 (R): -2.506 0.022 1.048 1.148 -0.588 0.154 RESID 155 (E): -0.729 -0.195 0.016 0.166 0.136 -0.088 RESID 156 (N): -1.973 -0.213 -0.961 0.978 1.768 -0.261 RESID 157 (M): 2.200 -0.851 -0.454 1.734 0.380 0.066 RESID 158 (Y): -3.824 0.008 -0.508 -0.416 -1.019 -0.495 RESID 159 (R): 0.677 0.276 0.192 0.159 0.758 0.955 RESID 160 (Y): -0.116 0.566 ----- -1.228 -1.892 0.433 RESID 161 (P): ----- 0.084 -0.378 1.086 -0.318 ----- RESID 162 (N): 0.671 0.074 -2.057 -2.111 -1.300 0.033 RESID 163 (Q): -5.854 0.025 -0.114 -0.913 3.191 -0.383 RESID 164 (V): -1.606 0.573 0.322 -1.553 -0.532 0.745 RESID 165 (Y): -1.815 0.405 -0.761 0.532 2.037 0.140 RESID 166 (Y): -7.473 -0.415 ----- 0.678 -0.412 0.347 RESID 167 (R): ----- 0.226 ----- -1.271 -0.443 ----- RESID 168 (P): ----- 0.409 1.317 1.427 0.433 ----- RESID 169 (V): 0.975 0.692 ----- 1.640 1.206 0.362 RESID 170 (D): ----- ----- -1.817 -0.971 -0.685 ----- RESID 171 (Q): 1.238 -0.033 ----- -0.908 ----- 0.838 RESID 173 (S): ----- 0.015 ----- 1.594 -0.841 ----- RESID 174 (N): ----- -0.001 -3.138 -1.301 1.107 ----- RESID 175 (Q): -4.950 ----- -0.310 -0.148 ----- -0.297 RESID 176 (N): -0.326 -0.056 0.758 0.337 -0.038 -0.039 RESID 177 (N): -0.228 0.051 ----- -0.536 -0.780 0.639 RESID 178 (F): ----- ----- 0.361 0.710 ----- ----- RESID 179 (V): -1.004 0.302 -0.734 1.058 0.766 1.084 RESID 180 (H): -0.717 0.062 0.054 0.690 -2.039 0.372 RESID 181 (D): -1.906 0.091 -2.147 0.271 0.009 -0.284 RESID 182 (C): 1.362 0.229 0.093 -2.740 14.473 -0.370 RESID 183 (V): 2.806 -0.066 -0.988 0.491 1.182 1.553 RESID 184 (N): -2.289 -0.106 -0.427 0.286 0.492 0.052 RESID 185 (I): -3.592 -0.028 -0.247 -1.686 0.481 0.809 RESID 186 (T): 1.214 -0.117 0.202 1.253 -0.454 0.125 RESID 187 (V): 0.445 -0.138 -0.502 1.101 -0.429 0.510 RESID 188 (K): 1.084 0.142 -0.570 -0.279 0.175 0.035 RESID 199 (E): -1.359 0.823 0.434 0.519 0.382 -0.089 RESID 200 (N): -0.027 0.200 0.115 -0.102 0.792 0.234 RESID 201 (F): 2.165 0.731 -0.142 -0.767 -0.151 0.722 RESID 202 (T): -1.611 -0.007 -0.486 -1.587 1.344 0.982 RESID 203 (E): -1.749 -0.031 0.469 0.110 0.233 0.087 RESID 204 (T): 1.569 -0.399 -1.265 1.205 0.192 -0.074 RESID 205 (D): -3.320 -0.017 -0.941 0.247 1.308 -0.808 RESID 206 (I): 0.589 -0.287 -0.832 -0.658 -0.547 0.228 RESID 207 (K): -1.292 -0.245 1.073 0.010 0.134 0.077 RESID 208 (I): 0.429 0.102 -0.077 -0.648 0.126 0.442 RESID 209 (M): -0.202 0.220 0.091 0.555 1.098 0.502 RESID 210 (E): -1.165 -0.294 -0.614 0.662 -0.262 0.835 RESID 211 (R): -2.377 0.115 0.136 -0.104 0.893 -0.173 RESID 212 (V): 0.295 -0.118 -0.447 0.015 1.674 -0.129 RESID 213 (V): 0.197 0.198 -0.110 -1.012 -0.558 1.455 RESID 214 (E): 0.420 -0.368 -1.214 1.079 -0.452 -0.508 RESID 215 (Q): -3.181 -0.127 0.317 0.394 -0.161 -1.066 RESID 216 (M): 0.927 -0.084 0.367 1.520 2.150 0.399 RESID 217 (C): 0.717 0.404 -0.354 -2.802 15.202 1.296 RESID 218 (I): 5.794 -0.419 0.450 1.833 0.698 0.379 RESID 219 (T): 3.751 0.002 -0.007 0.397 -0.331 0.169 RESID 220 (Q): 3.155 -0.532 -0.908 -0.204 0.026 0.894 RESID 221 (Y): -1.024 -1.380 0.544 1.218 -1.214 1.077 RESID 222 (Q): 3.463 -0.047 -0.337 0.893 -0.148 -0.287 RESID 223 (R): -0.240 -0.223 0.750 0.244 0.199 0.614 RESID 224 (E): -2.382 -0.267 0.048 -0.847 0.367 0.261 RESID 225 (S): -1.000 -0.138 -0.877 -1.195 -0.281 -0.260 RESID 226 (Q): 0.424 0.088 -1.048 -0.485 0.269 -0.073 RESID 227 (A): -1.099 0.020 -0.499 -0.428 -0.207 0.091 RESID 228 (Y): -2.015 0.022 -0.289 -1.640 0.061 -0.257 RESID 229 (Y): 0.494 0.073 -1.113 -1.982 -0.650 -0.555 RESID 230 (Q): 3.329 -0.084 -0.063 0.282 -1.314 0.356 RESID 231 (R): 3.352 0.318 0.965 -0.171 1.778 -0.027 RESID 232 (G): 2.362 ----- 0.347 0.711 ----- -0.064 RESID 233 (A): -1.095 -0.157 -0.308 0.563 0.498 0.460 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 119 Average Difference: 0.272 +/- 2.423 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 138 Average Difference: 0.055 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 119 Average Difference: -0.018 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 130 Average Difference: -0.040 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 2.219 ppm Count: 115 Average Difference: -0.220 +/- 2.217 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 119 Average Difference: -0.121 +/- 0.557 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 112.134 -1.624 RESID 93 (G): C 173.680 173.680 173.515 0.165 RESID 93 (G): CA 45.150 45.150 44.931 0.219 RESID 93 (G): H 8.410 8.410 8.280 0.130 RESID 94 (L): N 121.790 121.790 119.362 2.428 RESID 94 (L): HA 4.360 4.360 4.737 -0.377 RESID 94 (L): C 177.120 177.120 176.014 1.106 RESID 94 (L): CA 54.970 54.970 54.958 0.012 RESID 94 (L): CB 42.380 42.380 43.077 -0.697 RESID 94 (L): H 8.100 8.100 8.089 0.011 RESID 95 (V): N 123.550 123.550 123.099 0.451 RESID 95 (V): HA 4.380 4.380 4.315 0.065 RESID 95 (V): CA 59.800 59.800 60.532 -0.732 RESID 95 (V): CB 32.550 32.550 32.502 0.048 RESID 95 (V): H 8.200 8.200 8.449 -0.249 RESID 96 (P): HA 4.390 4.390 4.584 -0.194 RESID 96 (P): C 176.840 176.840 176.351 0.489 RESID 96 (P): CA 63.040 63.040 62.794 0.246 RESID 96 (P): CB 32.080 32.080 31.725 0.355 RESID 97 (R): N 122.000 122.000 121.656 0.344 RESID 97 (R): HA 4.300 4.300 4.591 -0.291 RESID 97 (R): C 176.970 176.970 176.032 0.938 RESID 97 (R): CA 56.300 56.300 55.876 0.424 RESID 97 (R): CB 30.810 30.810 31.077 -0.267 RESID 97 (R): H 8.490 8.490 8.484 0.006 RESID 98 (G): N 110.160 110.160 109.676 0.484 RESID 98 (G): C 173.990 173.990 173.688 0.302 RESID 98 (G): CA 45.140 45.140 44.457 0.683 RESID 98 (G): H 8.460 8.460 8.649 -0.189 RESID 99 (S): N 115.360 115.360 117.361 -2.001 RESID 99 (S): HA 4.420 4.420 4.805 -0.385 RESID 99 (S): C 174.380 174.380 173.262 1.118 RESID 99 (S): CA 58.240 58.240 58.040 0.200 RESID 99 (S): CB 63.840 63.840 64.382 -0.542 RESID 99 (S): H 8.220 8.220 8.283 -0.063 RESID 100 (H): N 120.670 120.670 121.168 -0.498 RESID 100 (H): HA 4.700 4.700 4.729 -0.029 RESID 100 (H): C 174.540 174.540 173.581 0.959 RESID 100 (H): CA 55.590 55.590 56.066 -0.476 RESID 100 (H): CB 29.370 29.370 30.124 -0.754 RESID 100 (H): H 8.580 8.580 8.189 0.391 RESID 101 (M): N 121.760 121.760 123.352 -1.592 RESID 101 (M): HA 4.480 4.480 4.791 -0.311 RESID 101 (M): C 175.990 175.990 175.003 0.987 RESID 101 (M): CA 55.430 55.430 55.461 -0.031 RESID 101 (M): CB 32.880 32.880 34.971 -2.091 RESID 101 (M): H 8.360 8.360 8.560 -0.200 RESID 102 (S): N 117.190 117.190 119.203 -2.013 RESID 102 (S): HA 4.470 4.470 4.751 -0.281 RESID 102 (S): C 174.070 174.070 172.969 1.101 RESID 102 (S): CA 58.140 58.140 58.526 -0.386 RESID 102 (S): CB 63.790 63.790 64.232 -0.442 RESID 102 (S): H 8.400 8.400 8.571 -0.171 RESID 103 (N): N 121.100 121.100 122.101 -1.001 RESID 103 (N): HA 4.710 4.710 5.156 -0.446 RESID 103 (N): C 174.720 174.720 173.763 0.957 RESID 103 (N): CA 53.020 53.020 52.357 0.663 RESID 103 (N): CB 38.900 38.900 40.675 -1.775 RESID 103 (N): H 8.460 8.460 8.551 -0.091 RESID 104 (K): N 122.740 122.740 120.927 1.813 RESID 104 (K): HA 4.590 4.590 4.717 -0.127 RESID 104 (K): CA 54.190 54.190 54.657 -0.467 RESID 104 (K): CB 32.540 32.540 32.679 -0.139 RESID 104 (K): H 8.270 8.270 8.371 -0.101 RESID 105 (P): HA 4.450 4.450 4.335 0.115 RESID 105 (P): C 176.860 176.860 176.164 0.696 RESID 105 (P): CA 63.010 63.010 64.231 -1.220 RESID 105 (P): CB 32.130 32.130 31.721 0.409 RESID 106 (S): N 116.950 116.950 112.862 4.088 RESID 106 (S): HA 4.440 4.440 4.248 0.192 RESID 106 (S): C 174.080 174.080 173.702 0.378 RESID 106 (S): CA 58.060 58.060 59.183 -1.123 RESID 106 (S): CB 63.990 63.990 61.857 2.133 RESID 106 (S): H 8.460 8.460 8.250 0.210 RESID 107 (K): N 124.140 124.140 120.174 3.966 RESID 107 (K): HA 4.610 4.610 4.454 0.156 RESID 107 (K): CA 54.190 54.190 54.996 -0.806 RESID 107 (K): CB 32.590 32.590 33.390 -0.800 RESID 107 (K): H 8.350 8.350 7.917 0.433 RESID 108 (P): HA 4.410 4.410 4.445 -0.035 RESID 108 (P): C 176.770 176.770 176.569 0.201 RESID 108 (P): CA 62.960 62.960 62.885 0.075 RESID 108 (P): CB 32.180 32.180 31.945 0.235 RESID 109 (K): N 121.980 121.980 124.747 -2.767 RESID 109 (K): HA 4.330 4.330 4.565 -0.235 RESID 109 (K): C 176.780 176.780 176.472 0.308 RESID 109 (K): CA 56.350 56.350 55.701 0.649 RESID 109 (K): CB 32.940 32.940 33.515 -0.575 RESID 109 (K): H 8.520 8.520 8.472 0.048 RESID 110 (T): N 115.200 115.200 119.380 -4.180 RESID 110 (T): HA 4.330 4.330 4.377 -0.047 RESID 110 (T): C 173.910 173.910 173.857 0.053 RESID 110 (T): CA 61.620 61.620 61.984 -0.364 RESID 110 (T): CB 69.940 69.940 69.620 0.320 RESID 110 (T): H 8.140 8.140 8.462 -0.322 RESID 111 (N): N 121.260 121.260 121.322 -0.062 RESID 111 (N): HA 4.710 4.710 5.005 -0.295 RESID 111 (N): C 174.990 174.990 174.473 0.517 RESID 111 (N): CA 53.050 53.050 52.615 0.435 RESID 111 (N): CB 38.680 38.680 39.679 -0.999 RESID 111 (N): H 8.550 8.550 8.440 0.110 RESID 112 (M): N 121.220 121.220 120.105 1.115 RESID 112 (M): HA 4.430 4.430 4.773 -0.343 RESID 112 (M): C 175.960 175.960 175.056 0.904 RESID 112 (M): CA 55.430 55.430 54.920 0.510 RESID 112 (M): CB 32.810 32.810 34.375 -1.565 RESID 112 (M): H 8.340 8.340 8.239 0.101 RESID 113 (K): N 122.300 122.300 120.565 1.735 RESID 113 (K): HA 4.240 4.240 4.706 -0.466 RESID 113 (K): C 176.120 176.120 175.430 0.690 RESID 113 (K): CA 56.350 56.350 55.913 0.437 RESID 113 (K): CB 33.020 33.020 33.635 -0.615 RESID 113 (K): H 8.310 8.310 8.428 -0.118 RESID 114 (H): N 120.480 120.480 117.234 3.246 RESID 114 (H): HA 4.680 4.680 4.753 -0.073 RESID 114 (H): C 174.320 174.320 173.607 0.713 RESID 114 (H): CA 55.400 55.400 55.597 -0.197 RESID 114 (H): CB 29.420 29.420 30.579 -1.159 RESID 114 (H): H 8.500 8.500 8.070 0.430 RESID 115 (V): N 122.560 122.560 122.537 0.023 RESID 115 (V): HA 4.090 4.090 4.437 -0.347 RESID 115 (V): C 175.460 175.460 174.610 0.850 RESID 115 (V): CA 61.980 61.980 61.894 0.086 RESID 115 (V): CB 32.860 32.860 33.133 -0.273 RESID 115 (V): H 8.160 8.160 8.346 -0.186 RESID 116 (A): N 128.130 128.130 127.939 0.191 RESID 116 (A): HA 4.290 4.290 4.725 -0.435 RESID 116 (A): C 178.010 178.010 176.427 1.583 RESID 116 (A): CA 52.590 52.590 52.403 0.187 RESID 116 (A): CB 19.220 19.220 20.109 -0.889 RESID 116 (A): H 8.460 8.460 8.365 0.095 RESID 117 (G): N 108.640 108.640 108.930 -0.290 RESID 117 (G): C 173.850 173.850 173.047 0.803 RESID 117 (G): CA 45.120 45.120 45.747 -0.627 RESID 117 (G): H 8.380 8.380 8.321 0.059 RESID 118 (A): N 123.750 123.750 123.585 0.165 RESID 118 (A): HA 4.280 4.280 5.407 -1.127 RESID 118 (A): C 177.620 177.620 176.393 1.227 RESID 118 (A): CA 52.460 52.460 52.003 0.457 RESID 118 (A): CB 19.280 19.280 20.712 -1.432 RESID 118 (A): H 8.140 8.140 10.373 -2.233 RESID 119 (A): N 123.160 123.160 122.372 0.788 RESID 119 (A): HA 4.280 4.280 5.363 -1.083 RESID 119 (A): C 177.550 177.550 176.692 0.858 RESID 119 (A): CA 52.430 52.430 52.279 0.151 RESID 119 (A): CB 19.050 19.050 20.210 -1.160 RESID 119 (A): H 8.290 8.290 10.729 -2.439 RESID 120 (A): N 123.190 123.190 122.786 0.404 RESID 120 (A): HA 4.270 4.270 5.380 -1.110 RESID 120 (A): C 177.490 177.490 176.850 0.640 RESID 120 (A): CA 52.340 52.340 52.409 -0.069 RESID 120 (A): CB 19.140 19.140 19.812 -0.672 RESID 120 (A): H 8.190 8.190 10.809 -2.619 RESID 121 (A): N 123.140 123.140 122.504 0.636 RESID 121 (A): HA 4.270 4.270 5.319 -1.049 RESID 121 (A): C 178.170 178.170 177.186 0.984 RESID 121 (A): CA 52.630 52.630 52.055 0.575 RESID 121 (A): CB 19.050 19.050 19.871 -0.821 RESID 121 (A): H 8.220 8.220 10.842 -2.622 RESID 122 (G): N 107.870 107.870 107.452 0.418 RESID 122 (G): C 173.660 173.660 174.119 -0.459 RESID 122 (G): CA 45.130 45.130 45.659 -0.529 RESID 122 (G): H 8.290 8.290 10.193 -1.903 RESID 123 (A): N 123.440 123.440 126.278 -2.838 RESID 123 (A): HA 4.340 4.340 4.836 -0.496 RESID 123 (A): C 177.530 177.530 176.206 1.324 RESID 123 (A): CA 52.300 52.300 51.861 0.439 RESID 123 (A): CB 19.440 19.440 21.061 -1.621 RESID 123 (A): H 8.050 8.050 8.134 -0.084 RESID 124 (V): N 119.580 119.580 120.637 -1.057 RESID 124 (V): HA 4.110 4.110 4.536 -0.426 RESID 124 (V): C 176.310 176.310 174.754 1.556 RESID 124 (V): CA 62.180 62.180 62.259 -0.079 RESID 124 (V): CB 32.740 32.740 34.047 -1.307 RESID 124 (V): H 8.120 8.120 8.208 -0.088 RESID 125 (V): N 124.550 124.550 125.152 -0.602 RESID 125 (V): HA 4.090 4.090 4.400 -0.310 RESID 125 (V): C 176.620 176.620 175.378 1.242 RESID 125 (V): CA 62.410 62.410 62.421 -0.011 RESID 125 (V): CB 32.650 32.650 33.865 -1.215 RESID 125 (V): H 8.260 8.260 8.321 -0.061 RESID 126 (G): N 113.040 113.040 112.986 0.054 RESID 126 (G): C 174.620 174.620 174.657 -0.037 RESID 126 (G): CA 45.260 45.260 45.764 -0.504 RESID 126 (G): H 8.550 8.550 8.558 -0.008 RESID 127 (G): N 108.320 108.320 109.794 -1.474 RESID 127 (G): C 174.310 174.310 173.548 0.762 RESID 127 (G): CA 45.290 45.290 44.772 0.518 RESID 127 (G): H 8.240 8.240 7.815 0.425 RESID 128 (L): N 121.600 121.600 120.910 0.690 RESID 128 (L): HA 4.330 4.330 4.385 -0.055 RESID 128 (L): C 177.960 177.960 175.637 2.323 RESID 128 (L): CA 55.000 55.000 55.162 -0.162 RESID 128 (L): CB 42.370 42.370 43.039 -0.669 RESID 128 (L): H 8.220 8.220 7.749 0.471 RESID 129 (G): N 109.570 109.570 105.543 4.027 RESID 129 (G): C 174.680 174.680 174.226 0.454 RESID 129 (G): CA 46.070 46.070 44.331 1.739 RESID 129 (G): H 8.490 8.490 7.729 0.761 RESID 130 (G): N 108.930 108.930 107.770 1.160 RESID 130 (G): C 173.790 173.790 174.207 -0.417 RESID 130 (G): CA 45.090 45.090 44.547 0.543 RESID 130 (G): H 8.310 8.310 7.594 0.716 RESID 131 (Y): N 117.690 117.690 118.301 -0.611 RESID 131 (Y): HA 4.460 4.460 4.286 0.174 RESID 131 (Y): C 175.500 175.500 175.867 -0.367 RESID 131 (Y): CA 57.990 57.990 56.247 1.743 RESID 131 (Y): CB 39.980 39.980 39.074 0.906 RESID 131 (Y): H 7.770 7.770 7.257 0.513 RESID 132 (M): N 120.920 120.920 120.988 -0.068 RESID 132 (M): HA 4.520 4.520 4.657 -0.137 RESID 132 (M): C 172.910 172.910 174.898 -1.988 RESID 132 (M): CA 53.730 53.730 54.739 -1.009 RESID 132 (M): CB 34.590 34.590 32.932 1.658 RESID 132 (M): H 9.060 9.060 8.360 0.700 RESID 133 (L): N 121.230 121.230 129.057 -7.827 RESID 133 (L): HA 4.490 4.490 4.756 -0.266 RESID 133 (L): C 178.220 178.220 176.733 1.487 RESID 133 (L): CA 53.370 53.370 54.117 -0.747 RESID 133 (L): CB 43.570 43.570 42.386 1.184 RESID 133 (L): H 8.070 8.070 8.408 -0.338 RESID 134 (G): N 114.740 114.740 114.087 0.653 RESID 134 (G): C 172.560 172.560 173.658 -1.098 RESID 134 (G): CA 44.970 44.970 44.532 0.438 RESID 134 (G): H 9.330 9.330 8.499 0.831 RESID 135 (S): N 112.910 112.910 114.446 -1.536 RESID 135 (S): HA 4.470 4.470 4.449 0.021 RESID 135 (S): C 175.420 175.420 174.036 1.384 RESID 135 (S): CA 58.410 58.410 57.350 1.060 RESID 135 (S): CB 63.990 63.990 65.236 -1.246 RESID 135 (S): H 8.320 8.320 8.074 0.246 RESID 136 (V): N 121.940 121.940 122.037 -0.097 RESID 136 (V): HA 4.060 4.060 4.048 0.012 RESID 136 (V): C 175.950 175.950 176.158 -0.208 RESID 136 (V): CA 63.900 63.900 63.769 0.131 RESID 136 (V): CB 32.160 32.160 32.003 0.157 RESID 136 (V): H 8.490 8.490 8.504 -0.014 RESID 137 (M): N 125.490 125.490 125.005 0.485 RESID 137 (M): HA 4.800 4.800 4.790 0.010 RESID 137 (M): C 175.290 175.290 175.369 -0.079 RESID 137 (M): CA 53.640 53.640 54.282 -0.642 RESID 137 (M): CB 36.990 36.990 36.127 0.863 RESID 137 (M): H 8.840 8.840 8.683 0.157 RESID 138 (S): N 116.140 116.140 115.967 0.173 RESID 138 (S): HA 4.330 4.330 4.519 -0.189 RESID 138 (S): C 174.340 174.340 174.080 0.260 RESID 138 (S): CA 58.700 58.700 57.836 0.864 RESID 138 (S): CB 63.090 63.090 63.805 -0.715 RESID 138 (S): H 8.410 8.410 8.351 0.059 RESID 139 (R): N 125.960 125.960 121.897 4.063 RESID 139 (R): HA 4.420 4.420 4.807 -0.387 RESID 139 (R): CA 54.950 54.950 53.623 1.327 RESID 139 (R): H 8.630 8.630 8.533 0.097 RESID 140 (P): HA 4.370 4.370 4.477 -0.107 RESID 140 (P): C 176.060 176.060 176.562 -0.502 RESID 140 (P): CA 62.450 62.450 62.234 0.215 RESID 140 (P): CB 32.250 32.250 32.565 -0.315 RESID 141 (L): N 125.110 125.110 121.716 3.394 RESID 141 (L): HA 4.570 4.570 4.446 0.124 RESID 141 (L): C 175.950 175.950 176.919 -0.969 RESID 141 (L): CA 54.370 54.370 54.546 -0.176 RESID 141 (L): CB 40.290 40.290 41.373 -1.083 RESID 141 (L): H 8.660 8.660 8.235 0.425 RESID 142 (I): N 122.550 122.550 122.119 0.431 RESID 142 (I): HA 3.960 3.960 3.857 0.103 RESID 142 (I): C 173.690 173.690 174.271 -0.581 RESID 142 (I): CA 59.170 59.170 59.691 -0.521 RESID 142 (I): CB 39.730 39.730 39.228 0.502 RESID 142 (I): H 7.080 7.080 8.119 -1.039 RESID 143 (H): N 122.200 122.200 123.991 -1.791 RESID 143 (H): HA 4.900 4.900 4.588 0.312 RESID 143 (H): C 174.570 174.570 174.863 -0.293 RESID 143 (H): CA 54.120 54.120 55.252 -1.132 RESID 143 (H): CB 29.190 29.190 29.192 -0.002 RESID 143 (H): H 8.320 8.320 8.301 0.019 RESID 144 (F): N 125.520 125.520 125.096 0.424 RESID 144 (F): HA 4.190 4.190 4.570 -0.380 RESID 144 (F): C 176.970 176.970 177.016 -0.046 RESID 144 (F): CA 59.940 59.940 58.263 1.677 RESID 144 (F): CB 40.040 40.040 39.917 0.123 RESID 144 (F): H 10.200 10.200 8.626 1.574 RESID 145 (G): N 108.640 108.640 107.657 0.983 RESID 145 (G): C 173.200 173.200 173.807 -0.607 RESID 145 (G): CA 45.660 45.660 44.753 0.907 RESID 145 (G): H 9.010 9.010 8.611 0.399 RESID 146 (N): N 114.690 114.690 119.159 -4.469 RESID 146 (N): HA 4.860 4.860 5.096 -0.236 RESID 146 (N): C 174.220 174.220 174.936 -0.716 RESID 146 (N): CA 52.540 52.540 52.476 0.064 RESID 146 (N): CB 41.480 41.480 40.503 0.977 RESID 146 (N): H 7.290 7.290 8.083 -0.793 RESID 147 (D): N 123.680 123.680 124.992 -1.312 RESID 147 (D): HA 4.420 4.420 4.504 -0.084 RESID 147 (D): C 177.620 177.620 177.578 0.042 RESID 147 (D): CA 57.750 57.750 57.786 -0.036 RESID 147 (D): CB 41.050 41.050 41.049 0.001 RESID 147 (D): H 8.970 8.970 8.971 -0.001 RESID 148 (Y): N 119.920 119.920 120.848 -0.928 RESID 148 (Y): HA 4.210 4.210 4.228 -0.018 RESID 148 (Y): C 177.990 177.990 177.157 0.833 RESID 148 (Y): CA 61.630 61.630 61.740 -0.110 RESID 148 (Y): CB 37.570 37.570 38.838 -1.268 RESID 148 (Y): H 8.350 8.350 7.810 0.540 RESID 149 (E): N 119.510 119.510 117.759 1.751 RESID 149 (E): HA 3.520 3.520 3.839 -0.319 RESID 149 (E): C 177.750 177.750 179.339 -1.589 RESID 149 (E): CA 59.780 59.780 60.033 -0.253 RESID 149 (E): CB 29.370 29.370 28.665 0.705 RESID 149 (E): H 8.240 8.240 8.751 -0.511 RESID 150 (D): N 117.840 117.840 120.936 -3.096 RESID 150 (D): HA 4.650 4.650 4.955 -0.305 RESID 150 (D): C 178.970 178.970 178.804 0.166 RESID 150 (D): CA 58.630 58.630 57.611 1.019 RESID 150 (D): CB 41.040 41.040 41.103 -0.063 RESID 150 (D): H 7.980 7.980 8.122 -0.142 RESID 151 (R): N 119.690 119.690 118.741 0.949 RESID 151 (R): HA 3.980 3.980 4.171 -0.191 RESID 151 (R): C 177.590 177.590 178.729 -1.139 RESID 151 (R): CA 59.510 59.510 58.703 0.807 RESID 151 (R): CB 29.870 29.870 30.519 -0.649 RESID 151 (R): H 8.110 8.110 7.977 0.133 RESID 152 (Y): N 121.040 121.040 122.060 -1.020 RESID 152 (Y): HA 3.850 3.850 3.921 -0.071 RESID 152 (Y): C 179.570 179.570 177.303 2.267 RESID 152 (Y): CA 61.980 61.980 61.660 0.320 RESID 152 (Y): CB 38.480 38.480 38.122 0.358 RESID 152 (Y): H 8.420 8.420 8.133 0.287 RESID 153 (Y): N 119.300 119.300 119.341 -0.041 RESID 153 (Y): HA 4.260 4.260 4.126 0.134 RESID 153 (Y): C 176.530 176.530 178.451 -1.921 RESID 153 (Y): CA 61.260 61.260 61.023 0.237 RESID 153 (Y): CB 38.490 38.490 38.505 -0.015 RESID 153 (Y): H 8.820 8.820 8.123 0.697 RESID 154 (R): N 116.710 116.710 118.573 -1.863 RESID 154 (R): HA 3.710 3.710 3.602 0.108 RESID 154 (R): C 179.210 179.210 177.273 1.937 RESID 154 (R): CA 59.760 59.760 59.085 0.675 RESID 154 (R): CB 29.640 29.640 30.080 -0.440 RESID 154 (R): H 7.700 7.700 7.571 0.129 RESID 155 (E): N 115.840 115.840 114.688 1.152 RESID 155 (E): HA 4.080 4.080 4.295 -0.215 RESID 155 (E): C 177.470 177.470 176.626 0.844 RESID 155 (E): CA 57.960 57.960 57.455 0.506 RESID 155 (E): CB 29.970 29.970 29.682 0.288 RESID 155 (E): H 8.050 8.050 7.527 0.523 RESID 156 (N): N 115.060 115.060 117.393 -2.333 RESID 156 (N): HA 4.610 4.610 4.765 -0.155 RESID 156 (N): C 174.980 174.980 176.074 -1.094 RESID 156 (N): CA 54.290 54.290 53.708 0.582 RESID 156 (N): CB 40.820 40.820 38.804 2.016 RESID 156 (N): H 7.540 7.540 7.770 -0.230 RESID 157 (M): N 119.300 119.300 117.599 1.701 RESID 157 (M): HA 3.600 3.600 4.498 -0.898 RESID 157 (M): C 176.300 176.300 177.150 -0.850 RESID 157 (M): CA 59.740 59.740 58.037 1.703 RESID 157 (M): CB 32.290 32.290 31.935 0.355 RESID 157 (M): H 7.550 7.550 7.585 -0.035 RESID 158 (Y): N 114.090 114.090 117.862 -3.772 RESID 158 (Y): HA 4.210 4.210 4.225 -0.015 RESID 158 (Y): C 175.940 175.940 176.122 -0.182 RESID 158 (Y): CA 59.100 59.100 59.382 -0.282 RESID 158 (Y): CB 36.470 36.470 37.557 -1.087 RESID 158 (Y): H 7.620 7.620 8.143 -0.523 RESID 159 (R): N 118.560 118.560 117.790 0.770 RESID 159 (R): HA 4.050 4.050 3.843 0.207 RESID 159 (R): C 176.560 176.560 175.269 1.291 RESID 159 (R): CA 56.220 56.220 55.235 0.985 RESID 159 (R): CB 30.520 30.520 28.929 1.591 RESID 159 (R): H 7.480 7.480 6.586 0.894 RESID 160 (Y): N 120.140 120.140 118.542 1.598 RESID 160 (Y): HA 5.060 5.060 4.749 0.311 RESID 160 (Y): CA 54.140 54.140 54.230 -0.090 RESID 160 (Y): CB 35.900 35.900 39.586 -3.686 RESID 160 (Y): H 7.400 7.400 7.309 0.091 RESID 161 (P): HA 4.650 4.650 4.699 -0.049 RESID 161 (P): C 175.530 175.530 175.690 -0.160 RESID 161 (P): CA 63.670 63.670 62.842 0.828 RESID 161 (P): CB 32.920 32.920 33.615 -0.695 RESID 162 (N): N 115.570 115.570 115.129 0.441 RESID 162 (N): HA 4.740 4.740 4.762 -0.022 RESID 162 (N): C 172.810 172.810 174.156 -1.346 RESID 162 (N): CA 51.610 51.610 52.908 -1.298 RESID 162 (N): CB 37.810 37.810 40.190 -2.380 RESID 162 (N): H 8.480 8.480 8.531 -0.051 RESID 163 (Q): N 113.330 113.330 117.536 -4.206 RESID 163 (Q): HA 4.500 4.500 4.563 -0.063 RESID 163 (Q): C 174.750 174.750 173.368 1.382 RESID 163 (Q): CA 54.150 54.150 55.179 -1.029 RESID 163 (Q): CB 33.940 33.940 32.851 1.089 RESID 163 (Q): H 7.310 7.310 7.716 -0.406 RESID 164 (V): N 112.180 112.180 114.232 -2.052 RESID 164 (V): HA 4.870 4.870 4.420 0.450 RESID 164 (V): C 173.940 173.940 173.813 0.127 RESID 164 (V): CA 58.590 58.590 61.067 -2.477 RESID 164 (V): CB 33.750 33.750 34.755 -1.005 RESID 164 (V): H 8.550 8.550 8.074 0.476 RESID 165 (Y): N 120.850 120.850 122.127 -1.277 RESID 165 (Y): HA 5.570 5.570 5.001 0.569 RESID 165 (Y): C 174.570 174.570 175.059 -0.489 RESID 165 (Y): CA 57.020 57.020 57.259 -0.239 RESID 165 (Y): CB 41.700 41.700 40.367 1.333 RESID 165 (Y): H 8.240 8.240 8.185 0.055 RESID 166 (Y): N 111.060 111.060 118.071 -7.011 RESID 166 (Y): HA 4.780 4.780 5.033 -0.253 RESID 166 (Y): CA 55.860 55.860 55.453 0.407 RESID 166 (Y): CB 40.310 40.310 40.856 -0.546 RESID 166 (Y): H 8.570 8.570 8.418 0.152 RESID 167 (R): HA 4.610 4.610 4.483 0.127 RESID 167 (R): CA 53.390 53.390 52.992 0.398 RESID 167 (R): CB 29.880 29.880 30.671 -0.791 RESID 168 (P): HA 4.590 4.590 4.239 0.351 RESID 168 (P): C 178.080 178.080 177.396 0.684 RESID 168 (P): CA 63.450 63.450 62.270 1.180 RESID 168 (P): CB 32.590 32.590 32.477 0.113 RESID 169 (V): N 119.390 119.390 121.781 -2.391 RESID 169 (V): HA 4.260 4.260 3.499 0.761 RESID 169 (V): CA 64.950 64.950 62.992 1.958 RESID 169 (V): CB 32.420 32.420 31.564 0.856 RESID 169 (V): H 8.620 8.620 8.286 0.334 RESID 170 (D): C 173.380 173.380 175.750 -2.370 RESID 170 (D): CA 53.170 53.170 54.589 -1.419 RESID 170 (D): CB 38.660 38.660 40.234 -1.574 RESID 171 (Q): N 120.230 120.230 118.564 1.666 RESID 171 (Q): HA 4.440 4.440 4.383 0.057 RESID 171 (Q): CA 53.480 53.480 55.047 -1.567 RESID 171 (Q): H 7.940 7.940 7.285 0.655 RESID 173 (S): HA 4.580 4.580 4.278 0.302 RESID 173 (S): CA 59.150 59.150 57.331 1.819 RESID 173 (S): CB 64.020 64.020 64.774 -0.754 RESID 174 (N): HA 4.720 4.720 4.865 -0.145 RESID 174 (N): C 173.900 173.900 175.826 -1.926 RESID 174 (N): CA 52.270 52.270 52.241 0.029 RESID 174 (N): CB 40.220 40.220 40.340 -0.119 RESID 175 (Q): N 119.830 119.830 121.832 -2.002 RESID 175 (Q): C 176.830 176.830 177.270 -0.440 RESID 175 (Q): CA 59.030 59.030 60.594 -1.564 RESID 175 (Q): H 8.620 8.620 8.754 -0.134 RESID 176 (N): N 117.150 117.150 117.499 -0.349 RESID 176 (N): HA 4.210 4.210 4.321 -0.111 RESID 176 (N): C 177.870 177.870 177.791 0.079 RESID 176 (N): CA 56.490 56.490 55.815 0.675 RESID 176 (N): CB 37.680 37.680 37.545 0.135 RESID 176 (N): H 8.400 8.400 8.676 -0.276 RESID 177 (N): N 118.450 118.450 118.160 0.290 RESID 177 (N): HA 4.550 4.550 4.421 0.129 RESID 177 (N): CA 56.000 56.000 56.507 -0.507 RESID 177 (N): CB 38.030 38.030 38.170 -0.140 RESID 177 (N): H 8.590 8.590 8.403 0.187 RESID 178 (F): C 177.640 177.640 177.377 0.263 RESID 178 (F): CA 60.890 60.890 60.261 0.629 RESID 179 (V): N 120.360 120.360 120.575 -0.215 RESID 179 (V): HA 3.440 3.440 3.131 0.309 RESID 179 (V): C 176.790 176.790 177.436 -0.646 RESID 179 (V): CA 67.570 67.570 66.982 0.588 RESID 179 (V): CB 31.950 31.950 30.805 1.145 RESID 179 (V): H 8.900 8.900 7.413 1.487 RESID 180 (H): N 116.660 116.660 119.056 -2.396 RESID 180 (H): HA 4.300 4.300 4.033 0.267 RESID 180 (H): C 176.980 176.980 177.115 -0.135 RESID 180 (H): CA 59.300 59.300 59.859 -0.559 RESID 180 (H): CB 28.350 28.350 30.031 -1.681 RESID 180 (H): H 8.370 8.370 8.250 0.120 RESID 181 (D): N 118.500 118.500 119.303 -0.803 RESID 181 (D): HA 4.540 4.540 4.277 0.263 RESID 181 (D): C 176.030 176.030 177.963 -1.933 RESID 181 (D): CA 57.230 57.230 57.529 -0.299 RESID 181 (D): CB 40.980 40.980 40.708 0.272 RESID 181 (D): H 7.530 7.530 7.749 -0.219 RESID 182 (C): N 119.410 119.410 120.547 -1.137 RESID 182 (C): HA 4.670 4.670 4.493 0.177 RESID 182 (C): C 177.170 177.170 176.650 0.520 RESID 182 (C): CA 58.660 58.660 61.653 -2.993 RESID 182 (C): CB 40.730 40.730 26.070 14.660 RESID 182 (C): H 8.030 8.030 8.094 -0.064 RESID 183 (V): N 124.440 124.440 119.416 5.024 RESID 183 (V): HA 3.610 3.610 3.741 -0.131 RESID 183 (V): C 176.980 176.980 178.060 -1.080 RESID 183 (V): CA 66.470 66.470 66.207 0.263 RESID 183 (V): CB 31.920 31.920 30.726 1.194 RESID 183 (V): H 9.150 9.150 7.532 1.618 RESID 184 (N): N 115.940 115.940 119.304 -3.364 RESID 184 (N): HA 4.280 4.280 4.344 -0.064 RESID 184 (N): C 177.630 177.630 178.046 -0.416 RESID 184 (N): CA 56.550 56.550 56.679 -0.129 RESID 184 (N): CB 38.820 38.820 38.763 0.057 RESID 184 (N): H 7.640 7.640 7.308 0.332 RESID 185 (I): N 116.240 116.240 118.318 -2.078 RESID 185 (I): HA 3.790 3.790 3.891 -0.101 RESID 185 (I): C 177.450 177.450 177.750 -0.300 RESID 185 (I): CA 61.530 61.530 63.590 -2.060 RESID 185 (I): CB 37.060 37.060 36.527 0.533 RESID 185 (I): H 8.310 8.310 8.574 -0.264 RESID 186 (T): N 117.950 117.950 115.417 2.533 RESID 186 (T): HA 4.010 4.010 4.290 -0.280 RESID 186 (T): C 177.170 177.170 177.356 -0.186 RESID 186 (T): CA 68.360 68.360 66.702 1.658 RESID 186 (T): CB 68.220 68.220 68.895 -0.675 RESID 186 (T): H 7.980 7.980 7.460 0.520 RESID 187 (V): N 118.820 118.820 120.822 -2.002 RESID 187 (V): HA 3.770 3.770 3.947 -0.177 RESID 187 (V): C 177.150 177.150 177.595 -0.445 RESID 187 (V): CA 66.040 66.040 65.495 0.545 RESID 187 (V): CB 31.310 31.310 30.745 0.564 RESID 187 (V): H 8.510 8.510 8.068 0.442 RESID 188 (K): N 120.040 120.040 118.764 1.276 RESID 188 (K): HA 4.240 4.240 4.063 0.177 RESID 188 (K): C 176.870 176.870 176.867 0.003 RESID 188 (K): CA 57.250 57.250 57.215 0.035 RESID 188 (K): CB 32.550 32.550 32.341 0.209 RESID 188 (K): H 7.400 7.400 7.770 -0.370 RESID 199 (E): N 120.200 120.200 123.546 -3.346 RESID 199 (E): HA 4.320 4.320 3.934 0.386 RESID 199 (E): C 175.350 175.350 176.466 -1.116 RESID 199 (E): CA 56.160 56.160 55.596 0.564 RESID 199 (E): CB 30.890 30.890 29.993 0.897 RESID 199 (E): H 8.210 8.210 8.576 -0.366 RESID 200 (N): N 116.110 116.110 116.890 -0.780 RESID 200 (N): HA 4.490 4.490 4.397 0.093 RESID 200 (N): C 174.550 174.550 174.555 -0.005 RESID 200 (N): CA 53.650 53.650 53.182 0.468 RESID 200 (N): CB 37.650 37.650 37.896 -0.246 RESID 200 (N): H 8.550 8.550 8.321 0.229 RESID 201 (F): N 118.760 118.760 115.811 2.949 RESID 201 (F): HA 5.250 5.250 4.346 0.904 RESID 201 (F): C 176.890 176.890 176.982 -0.092 RESID 201 (F): CA 56.260 56.260 57.775 -1.515 RESID 201 (F): CB 39.450 39.450 39.365 0.085 RESID 201 (F): H 8.070 8.070 7.524 0.546 RESID 202 (T): N 114.850 114.850 113.172 1.678 RESID 202 (T): HA 4.580 4.580 4.442 0.138 RESID 202 (T): C 175.130 175.130 176.060 -0.930 RESID 202 (T): CA 60.520 60.520 61.561 -1.041 RESID 202 (T): CB 71.820 71.820 70.935 0.885 RESID 202 (T): H 9.400 9.400 8.394 1.006 RESID 203 (E): N 119.840 119.840 121.767 -1.927 RESID 203 (E): HA 4.040 4.040 4.029 0.011 RESID 203 (E): C 178.710 178.710 178.751 -0.041 RESID 203 (E): CA 59.770 59.770 59.811 -0.041 RESID 203 (E): CB 29.200 29.200 29.192 0.008 RESID 203 (E): H 9.020 9.020 8.972 0.048 RESID 204 (T): N 115.470 115.470 115.124 0.346 RESID 204 (T): HA 3.810 3.810 4.141 -0.331 RESID 204 (T): C 175.160 175.160 176.106 -0.946 RESID 204 (T): CA 66.190 66.190 65.812 0.378 RESID 204 (T): CB 68.840 68.840 68.662 0.178 RESID 204 (T): H 7.940 7.940 7.636 0.304 RESID 205 (D): N 119.510 119.510 123.420 -3.910 RESID 205 (D): HA 4.480 4.480 4.628 -0.148 RESID 205 (D): C 177.520 177.520 178.830 -1.310 RESID 205 (D): CA 57.500 57.500 57.323 0.177 RESID 205 (D): CB 41.510 41.510 40.657 0.852 RESID 205 (D): H 7.560 7.560 8.149 -0.589 RESID 206 (I): N 119.500 119.500 118.813 0.687 RESID 206 (I): HA 3.460 3.460 3.807 -0.347 RESID 206 (I): C 177.090 177.090 177.767 -0.677 RESID 206 (I): CA 64.570 64.570 65.804 -1.234 RESID 206 (I): CB 37.290 37.290 37.805 -0.515 RESID 206 (I): H 8.160 8.160 8.755 -0.595 RESID 207 (K): N 119.160 119.160 120.412 -1.252 RESID 207 (K): HA 4.050 4.050 4.074 -0.024 RESID 207 (K): C 179.780 179.780 178.661 1.119 RESID 207 (K): CA 59.090 59.090 59.176 -0.086 RESID 207 (K): CB 32.180 32.180 31.985 0.195 RESID 207 (K): H 7.670 7.670 7.436 0.234 RESID 208 (I): N 119.070 119.070 118.440 0.630 RESID 208 (I): HA 3.760 3.760 3.929 -0.169 RESID 208 (I): C 177.870 177.870 177.888 -0.018 RESID 208 (I): CA 63.980 63.980 64.011 -0.031 RESID 208 (I): CB 37.780 37.780 37.826 -0.046 RESID 208 (I): H 7.690 7.690 7.364 0.326 RESID 209 (M): N 118.890 118.890 120.237 -1.347 RESID 209 (M): HA 3.760 3.760 3.688 0.072 RESID 209 (M): C 177.920 177.920 177.725 0.195 RESID 209 (M): CA 59.020 59.020 57.552 1.468 RESID 209 (M): CB 32.990 32.990 31.852 1.138 RESID 209 (M): H 8.850 8.850 8.469 0.381 RESID 210 (E): N 117.940 117.940 119.470 -1.530 RESID 210 (E): HA 3.670 3.670 3.905 -0.235 RESID 210 (E): C 178.230 178.230 178.873 -0.643 RESID 210 (E): CA 60.740 60.740 59.704 1.036 RESID 210 (E): CB 28.930 28.930 29.442 -0.512 RESID 210 (E): H 8.540 8.540 8.054 0.486 RESID 211 (R): N 116.430 116.430 119.499 -3.069 RESID 211 (R): HA 4.200 4.200 4.103 0.097 RESID 211 (R): C 179.080 179.080 178.520 0.560 RESID 211 (R): CA 58.390 58.390 58.309 0.080 RESID 211 (R): CB 30.430 30.430 29.703 0.727 RESID 211 (R): H 7.240 7.240 7.521 -0.281 RESID 212 (V): N 120.190 120.190 119.739 0.451 RESID 212 (V): HA 3.470 3.470 3.558 -0.088 RESID 212 (V): C 177.760 177.760 177.661 0.099 RESID 212 (V): CA 66.300 66.300 65.799 0.501 RESID 212 (V): CB 32.790 32.790 31.629 1.161 RESID 212 (V): H 8.050 8.050 7.724 0.326 RESID 213 (V): N 119.080 119.080 119.426 -0.346 RESID 213 (V): HA 3.680 3.680 3.628 0.052 RESID 213 (V): C 177.530 177.530 177.436 0.094 RESID 213 (V): CA 65.980 65.980 66.574 -0.594 RESID 213 (V): CB 31.040 31.040 31.420 -0.380 RESID 213 (V): H 9.200 9.200 7.490 1.710 RESID 214 (E): N 120.860 120.860 120.356 0.504 RESID 214 (E): HA 3.550 3.550 3.833 -0.283 RESID 214 (E): C 177.540 177.540 178.559 -1.019 RESID 214 (E): CA 60.980 60.980 59.908 1.072 RESID 214 (E): CB 29.190 29.190 29.627 -0.437 RESID 214 (E): H 7.880 7.880 8.233 -0.353 RESID 215 (Q): N 114.450 114.450 117.842 -3.392 RESID 215 (Q): HA 3.960 3.960 4.045 -0.085 RESID 215 (Q): C 178.900 178.900 178.599 0.301 RESID 215 (Q): CA 58.610 58.610 58.607 0.003 RESID 215 (Q): CB 27.690 27.690 27.910 -0.220 RESID 215 (Q): H 7.060 7.060 8.364 -1.304 RESID 216 (M): N 119.440 119.440 118.343 1.097 RESID 216 (M): HA 4.140 4.140 4.291 -0.151 RESID 216 (M): C 178.310 178.310 178.056 0.254 RESID 216 (M): CA 59.710 59.710 56.983 2.727 RESID 216 (M): CB 34.550 34.550 31.912 2.638 RESID 216 (M): H 7.920 7.920 7.348 0.572 RESID 217 (C): N 118.970 118.970 117.929 1.041 RESID 217 (C): HA 4.380 4.380 4.176 0.204 RESID 217 (C): C 176.910 176.910 177.663 -0.753 RESID 217 (C): CA 59.860 59.860 62.727 -2.867 RESID 217 (C): CB 41.940 41.940 26.046 15.894 RESID 217 (C): H 9.240 9.240 8.204 1.036 RESID 218 (I): N 123.890 123.890 117.290 6.600 RESID 218 (I): HA 3.500 3.500 4.001 -0.501 RESID 218 (I): C 177.990 177.990 177.506 0.484 RESID 218 (I): CA 66.820 66.820 64.956 1.864 RESID 218 (I): CB 38.080 38.080 37.273 0.807 RESID 218 (I): H 8.310 8.310 7.805 0.505 RESID 219 (T): N 118.720 118.720 114.999 3.721 RESID 219 (T): HA 3.900 3.900 3.920 -0.020 RESID 219 (T): C 176.710 176.710 176.566 0.144 RESID 219 (T): CA 67.190 67.190 67.263 -0.073 RESID 219 (T): CB 68.130 68.130 68.589 -0.459 RESID 219 (T): H 8.080 8.080 7.894 0.186 RESID 220 (Q): N 122.330 122.330 119.760 2.570 RESID 220 (Q): HA 3.620 3.620 4.091 -0.471 RESID 220 (Q): C 177.170 177.170 177.810 -0.640 RESID 220 (Q): CA 58.660 58.660 58.687 -0.027 RESID 220 (Q): CB 28.140 28.140 28.118 0.022 RESID 220 (Q): H 8.750 8.750 7.781 0.969 RESID 221 (Y): N 120.710 120.710 121.533 -0.823 RESID 221 (Y): HA 2.880 2.880 4.225 -1.345 RESID 221 (Y): C 178.180 178.180 177.633 0.547 RESID 221 (Y): CA 62.050 62.050 60.679 1.371 RESID 221 (Y): CB 36.970 36.970 38.100 -1.130 RESID 221 (Y): H 8.610 8.610 7.584 1.026 RESID 222 (Q): N 120.070 120.070 116.767 3.303 RESID 222 (Q): HA 3.710 3.710 3.782 -0.072 RESID 222 (Q): C 178.660 178.660 178.739 -0.079 RESID 222 (Q): CA 59.080 59.080 57.854 1.226 RESID 222 (Q): CB 27.470 27.470 27.547 -0.077 RESID 222 (Q): H 8.210 8.210 8.706 -0.496 RESID 223 (R): N 118.900 118.900 119.954 -1.054 RESID 223 (R): HA 3.950 3.950 4.106 -0.156 RESID 223 (R): C 179.570 179.570 178.398 1.172 RESID 223 (R): CA 59.190 59.190 58.961 0.229 RESID 223 (R): CB 30.440 30.440 30.377 0.063 RESID 223 (R): H 8.030 8.030 7.526 0.504 RESID 224 (E): N 117.480 117.480 119.290 -1.810 RESID 224 (E): HA 4.010 4.010 4.169 -0.159 RESID 224 (E): C 178.890 178.890 178.372 0.518 RESID 224 (E): CA 57.740 57.740 59.173 -1.433 RESID 224 (E): CB 29.890 29.890 28.866 1.024 RESID 224 (E): H 8.260 8.260 8.302 -0.042 RESID 225 (S): N 114.930 114.930 117.570 -2.640 RESID 225 (S): HA 3.950 3.950 4.140 -0.190 RESID 225 (S): C 175.620 175.620 176.456 -0.836 RESID 225 (S): CA 61.020 61.020 62.064 -1.044 RESID 225 (S): CB 62.680 62.680 62.731 -0.051 RESID 225 (S): H 8.310 8.310 8.405 -0.095 RESID 226 (Q): N 120.300 120.300 119.839 0.461 RESID 226 (Q): HA 4.120 4.120 4.083 0.037 RESID 226 (Q): C 177.260 177.260 178.286 -1.026 RESID 226 (Q): CA 57.910 57.910 58.538 -0.628 RESID 226 (Q): CB 28.280 28.280 28.087 0.193 RESID 226 (Q): H 7.620 7.620 7.743 -0.123 RESID 227 (A): N 120.920 120.920 122.711 -1.791 RESID 227 (A): HA 4.150 4.150 4.139 0.011 RESID 227 (A): C 178.710 178.710 179.971 -1.261 RESID 227 (A): CA 53.900 53.900 54.520 -0.620 RESID 227 (A): CB 18.480 18.480 18.181 0.298 RESID 227 (A): H 7.590 7.590 7.596 -0.006 RESID 228 (Y): N 118.610 118.610 120.415 -1.805 RESID 228 (Y): HA 4.210 4.210 4.174 0.036 RESID 228 (Y): C 176.800 176.800 176.843 -0.043 RESID 228 (Y): CA 59.850 59.850 61.205 -1.355 RESID 228 (Y): CB 38.680 38.680 38.472 0.208 RESID 228 (Y): H 7.920 7.920 8.354 -0.434 RESID 229 (Y): N 118.570 118.570 116.108 2.462 RESID 229 (Y): HA 4.360 4.360 3.981 0.379 RESID 229 (Y): C 176.350 176.350 177.726 -1.376 RESID 229 (Y): CA 59.010 59.010 61.206 -2.196 RESID 229 (Y): CB 38.220 38.220 38.954 -0.734 RESID 229 (Y): H 7.860 7.860 8.382 -0.522 RESID 230 (Q): N 119.850 119.850 118.033 1.817 RESID 230 (Q): HA 4.210 4.210 4.188 0.022 RESID 230 (Q): C 176.050 176.050 176.800 -0.750 RESID 230 (Q): CA 56.250 56.250 57.258 -1.008 RESID 230 (Q): CB 28.860 28.860 29.438 -0.578 RESID 230 (Q): H 7.920 7.920 7.875 0.045 RESID 231 (R): N 120.850 120.850 119.651 1.199 RESID 231 (R): HA 4.240 4.240 4.107 0.133 RESID 231 (R): C 176.890 176.890 176.247 0.643 RESID 231 (R): CA 56.640 56.640 56.417 0.223 RESID 231 (R): CB 30.690 30.690 30.444 0.246 RESID 231 (R): H 7.980 7.980 7.974 0.006 RESID 232 (G): N 109.450 109.450 107.820 1.630 RESID 232 (G): C 173.560 173.560 173.005 0.555 RESID 232 (G): CA 45.140 45.140 44.215 0.925 RESID 232 (G): H 8.250 8.250 8.181 0.069 RESID 233 (A): N 124.050 124.050 125.332 -1.282 RESID 233 (A): HA 4.340 4.340 4.804 -0.464 RESID 233 (A): C 176.870 176.870 176.652 0.218 RESID 233 (A): CA 52.390 52.390 52.047 0.343 RESID 233 (A): CB 19.440 19.440 20.300 -0.860 RESID 233 (A): H 8.080 8.080 8.070 0.010 N HA C CA CB H RESID 94 (L): 2.428 -0.377 1.106 0.012 -0.697 0.011 RESID 95 (V): 0.451 0.065 ----- -0.732 0.048 -0.249 RESID 96 (P): ----- -0.194 0.489 0.246 0.355 ----- RESID 97 (R): 0.344 -0.291 0.938 0.424 -0.267 0.006 RESID 98 (G): 0.484 ----- 0.302 0.683 ----- -0.189 RESID 99 (S): -2.001 -0.385 1.118 0.200 -0.542 -0.063 RESID 100 (H): -0.498 -0.029 0.959 -0.476 -0.754 0.391 RESID 101 (M): -1.592 -0.311 0.987 -0.031 -2.091 -0.200 RESID 102 (S): -2.013 -0.281 1.101 -0.386 -0.442 -0.171 RESID 103 (N): -1.001 -0.446 0.957 0.663 -1.775 -0.091 RESID 104 (K): 1.813 -0.127 ----- -0.467 -0.139 -0.101 RESID 105 (P): ----- 0.115 0.696 -1.220 0.409 ----- RESID 106 (S): 4.088 0.192 0.378 -1.123 2.133 0.210 RESID 107 (K): 3.966 0.156 ----- -0.806 -0.800 0.433 RESID 108 (P): ----- -0.035 0.201 0.075 0.235 ----- RESID 109 (K): -2.767 -0.235 0.308 0.649 -0.575 0.048 RESID 110 (T): -4.180 -0.047 0.053 -0.364 0.320 -0.322 RESID 111 (N): -0.062 -0.295 0.517 0.435 -0.999 0.110 RESID 112 (M): 1.115 -0.343 0.904 0.510 -1.565 0.101 RESID 113 (K): 1.735 -0.466 0.690 0.437 -0.615 -0.118 RESID 114 (H): 3.246 -0.073 0.713 -0.197 -1.159 0.430 RESID 115 (V): 0.023 -0.347 0.850 0.086 -0.273 -0.186 RESID 116 (A): 0.191 -0.435 1.583 0.187 -0.889 0.095 RESID 117 (G): -0.290 ----- 0.803 -0.627 ----- 0.059 RESID 118 (A): 0.165 -1.127 1.227 0.457 -1.432 -2.233 RESID 119 (A): 0.788 -1.083 0.858 0.151 -1.160 -2.439 RESID 120 (A): 0.404 -1.110 0.640 -0.069 -0.672 -2.619 RESID 121 (A): 0.636 -1.049 0.984 0.575 -0.821 -2.622 RESID 122 (G): 0.418 ----- -0.459 -0.529 ----- -1.903 RESID 123 (A): -2.838 -0.496 1.324 0.439 -1.621 -0.084 RESID 124 (V): -1.057 -0.426 1.556 -0.079 -1.307 -0.088 RESID 125 (V): -0.602 -0.310 1.242 -0.011 -1.215 -0.061 RESID 126 (G): 0.054 ----- -0.037 -0.504 ----- -0.008 RESID 127 (G): -1.474 ----- 0.762 0.518 ----- 0.425 RESID 128 (L): 0.690 -0.055 2.323 -0.162 -0.669 0.471 RESID 129 (G): 4.027 ----- 0.454 1.739 ----- 0.761 RESID 130 (G): 1.160 ----- -0.417 0.543 ----- 0.716 RESID 131 (Y): -0.611 0.174 -0.367 1.743 0.906 0.513 RESID 132 (M): -0.068 -0.137 -1.988 -1.009 1.658 0.700 RESID 133 (L): -7.827 -0.266 1.487 -0.747 1.184 -0.338 RESID 134 (G): 0.653 ----- -1.098 0.438 ----- 0.831 RESID 135 (S): -1.536 0.021 1.384 1.060 -1.246 0.246 RESID 136 (V): -0.097 0.012 -0.208 0.131 0.157 -0.014 RESID 137 (M): 0.485 0.010 -0.079 -0.642 0.863 0.157 RESID 138 (S): 0.173 -0.189 0.260 0.864 -0.715 0.059 RESID 139 (R): 4.063 -0.387 ----- 1.327 ----- 0.097 RESID 140 (P): ----- -0.107 -0.502 0.215 -0.315 ----- RESID 141 (L): 3.394 0.124 -0.969 -0.176 -1.083 0.425 RESID 142 (I): 0.431 0.103 -0.581 -0.521 0.502 -1.039 RESID 143 (H): -1.791 0.312 -0.293 -1.132 -0.002 0.019 RESID 144 (F): 0.424 -0.380 -0.046 1.677 0.123 1.574 RESID 145 (G): 0.983 ----- -0.607 0.907 ----- 0.399 RESID 146 (N): -4.469 -0.236 -0.716 0.064 0.977 -0.793 RESID 147 (D): -1.312 -0.084 0.042 -0.036 0.001 -0.001 RESID 148 (Y): -0.928 -0.018 0.833 -0.110 -1.268 0.540 RESID 149 (E): 1.751 -0.319 -1.589 -0.253 0.705 -0.511 RESID 150 (D): -3.096 -0.305 0.166 1.019 -0.063 -0.142 RESID 151 (R): 0.949 -0.191 -1.139 0.807 -0.649 0.133 RESID 152 (Y): -1.020 -0.071 2.267 0.320 0.358 0.287 RESID 153 (Y): -0.041 0.134 -1.921 0.237 -0.015 0.697 RESID 154 (R): -1.863 0.108 1.937 0.675 -0.440 0.129 RESID 155 (E): 1.152 -0.215 0.844 0.506 0.288 0.523 RESID 156 (N): -2.333 -0.155 -1.094 0.582 2.016 -0.230 RESID 157 (M): 1.701 -0.898 -0.850 1.703 0.355 -0.035 RESID 158 (Y): -3.772 -0.015 -0.182 -0.282 -1.087 -0.523 RESID 159 (R): 0.770 0.207 1.291 0.985 1.591 0.894 RESID 160 (Y): 1.598 0.311 ----- -0.090 -3.686 0.091 RESID 161 (P): ----- -0.049 -0.160 0.828 -0.695 ----- RESID 162 (N): 0.441 -0.022 -1.346 -1.298 -2.380 -0.051 RESID 163 (Q): -4.206 -0.063 1.382 -1.029 1.089 -0.406 RESID 164 (V): -2.052 0.450 0.127 -2.477 -1.005 0.476 RESID 165 (Y): -1.277 0.569 -0.489 -0.239 1.333 0.055 RESID 166 (Y): -7.011 -0.253 ----- 0.407 -0.546 0.152 RESID 167 (R): ----- 0.127 ----- 0.398 -0.791 ----- RESID 168 (P): ----- 0.351 0.684 1.180 0.113 ----- RESID 169 (V): -2.391 0.761 ----- 1.958 0.856 0.334 RESID 170 (D): ----- ----- -2.370 -1.419 -1.574 ----- RESID 171 (Q): 1.666 0.057 ----- -1.567 ----- 0.655 RESID 173 (S): ----- 0.302 ----- 1.819 -0.754 ----- RESID 174 (N): ----- -0.145 -1.926 0.029 -0.119 ----- RESID 175 (Q): -2.002 ----- -0.440 -1.564 ----- -0.134 RESID 176 (N): -0.349 -0.111 0.079 0.675 0.135 -0.276 RESID 177 (N): 0.290 0.129 ----- -0.507 -0.140 0.187 RESID 178 (F): ----- ----- 0.263 0.629 ----- ----- RESID 179 (V): -0.215 0.309 -0.646 0.588 1.145 1.487 RESID 180 (H): -2.396 0.267 -0.135 -0.559 -1.681 0.120 RESID 181 (D): -0.803 0.263 -1.933 -0.299 0.272 -0.219 RESID 182 (C): -1.137 0.177 0.520 -2.993 14.660 -0.064 RESID 183 (V): 5.024 -0.131 -1.080 0.263 1.194 1.618 RESID 184 (N): -3.364 -0.064 -0.416 -0.129 0.057 0.332 RESID 185 (I): -2.078 -0.101 -0.300 -2.060 0.533 -0.264 RESID 186 (T): 2.533 -0.280 -0.186 1.658 -0.675 0.520 RESID 187 (V): -2.002 -0.177 -0.445 0.545 0.564 0.442 RESID 188 (K): 1.276 0.177 0.003 0.035 0.209 -0.370 RESID 199 (E): -3.346 0.386 -1.116 0.564 0.897 -0.366 RESID 200 (N): -0.780 0.093 -0.005 0.468 -0.246 0.229 RESID 201 (F): 2.949 0.904 -0.092 -1.515 0.085 0.546 RESID 202 (T): 1.678 0.138 -0.930 -1.041 0.885 1.006 RESID 203 (E): -1.927 0.011 -0.041 -0.041 0.008 0.048 RESID 204 (T): 0.346 -0.331 -0.946 0.378 0.178 0.304 RESID 205 (D): -3.910 -0.148 -1.310 0.177 0.852 -0.589 RESID 206 (I): 0.687 -0.347 -0.677 -1.234 -0.515 -0.595 RESID 207 (K): -1.252 -0.024 1.119 -0.086 0.195 0.234 RESID 208 (I): 0.630 -0.169 -0.018 -0.031 -0.046 0.326 RESID 209 (M): -1.347 0.072 0.195 1.468 1.138 0.381 RESID 210 (E): -1.530 -0.235 -0.643 1.036 -0.512 0.486 RESID 211 (R): -3.069 0.097 0.560 0.080 0.727 -0.281 RESID 212 (V): 0.451 -0.088 0.099 0.501 1.161 0.326 RESID 213 (V): -0.346 0.052 0.094 -0.594 -0.380 1.710 RESID 214 (E): 0.504 -0.283 -1.019 1.072 -0.437 -0.353 RESID 215 (Q): -3.392 -0.085 0.301 0.003 -0.220 -1.304 RESID 216 (M): 1.097 -0.151 0.254 2.727 2.638 0.572 RESID 217 (C): 1.041 0.204 -0.753 -2.867 15.894 1.036 RESID 218 (I): 6.600 -0.501 0.484 1.864 0.807 0.505 RESID 219 (T): 3.721 -0.020 0.144 -0.073 -0.459 0.186 RESID 220 (Q): 2.570 -0.471 -0.640 -0.027 0.022 0.969 RESID 221 (Y): -0.823 -1.345 0.547 1.371 -1.130 1.026 RESID 222 (Q): 3.303 -0.072 -0.079 1.226 -0.077 -0.496 RESID 223 (R): -1.054 -0.156 1.172 0.229 0.063 0.504 RESID 224 (E): -1.810 -0.159 0.518 -1.433 1.024 -0.042 RESID 225 (S): -2.640 -0.190 -0.836 -1.044 -0.051 -0.095 RESID 226 (Q): 0.461 0.037 -1.026 -0.628 0.193 -0.123 RESID 227 (A): -1.791 0.011 -1.261 -0.620 0.298 -0.006 RESID 228 (Y): -1.805 0.036 -0.043 -1.355 0.208 -0.434 RESID 229 (Y): 2.462 0.379 -1.376 -2.196 -0.734 -0.522 RESID 230 (Q): 1.817 0.022 -0.750 -1.008 -0.578 0.045 RESID 231 (R): 1.199 0.133 0.643 0.223 0.246 0.006 RESID 232 (G): 1.630 ----- 0.555 0.925 ----- 0.069 RESID 233 (A): -1.282 -0.464 0.218 0.343 -0.860 0.010 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 119 Average Difference: 0.210 +/- 2.283 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 138 Average Difference: 0.091 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 119 Average Difference: -0.060 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 130 Average Difference: -0.042 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 2.235 ppm Count: 115 Average Difference: -0.132 +/- 2.241 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 119 Average Difference: -0.044 +/- 0.704 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 110.629 -0.119 RESID 93 (G): C 173.680 173.680 173.754 -0.074 RESID 93 (G): CA 45.150 45.150 45.111 0.039 RESID 93 (G): H 8.410 8.410 8.116 0.294 RESID 94 (L): N 121.790 121.790 122.368 -0.578 RESID 94 (L): HA 4.360 4.360 4.653 -0.293 RESID 94 (L): C 177.120 177.120 176.000 1.120 RESID 94 (L): CA 54.970 54.970 54.443 0.527 RESID 94 (L): CB 42.380 42.380 41.294 1.086 RESID 94 (L): H 8.100 8.100 8.204 -0.104 RESID 95 (V): N 123.550 123.550 126.010 -2.460 RESID 95 (V): HA 4.380 4.380 4.524 -0.144 RESID 95 (V): CA 59.800 59.800 59.004 0.796 RESID 95 (V): CB 32.550 32.550 33.231 -0.681 RESID 95 (V): H 8.200 8.200 8.220 -0.020 RESID 96 (P): HA 4.390 4.390 4.783 -0.393 RESID 96 (P): C 176.840 176.840 175.816 1.024 RESID 96 (P): CA 63.040 63.040 63.270 -0.230 RESID 96 (P): CB 32.080 32.080 32.269 -0.189 RESID 97 (R): N 122.000 122.000 121.377 0.623 RESID 97 (R): HA 4.300 4.300 4.443 -0.143 RESID 97 (R): C 176.970 176.970 175.880 1.090 RESID 97 (R): CA 56.300 56.300 55.254 1.046 RESID 97 (R): CB 30.810 30.810 30.938 -0.128 RESID 97 (R): H 8.490 8.490 8.193 0.297 RESID 98 (G): N 110.160 110.160 108.716 1.444 RESID 98 (G): C 173.990 173.990 174.338 -0.348 RESID 98 (G): CA 45.140 45.140 44.775 0.365 RESID 98 (G): H 8.460 8.460 8.393 0.067 RESID 99 (S): N 115.360 115.360 115.319 0.041 RESID 99 (S): HA 4.420 4.420 4.467 -0.047 RESID 99 (S): C 174.380 174.380 172.967 1.413 RESID 99 (S): CA 58.240 58.240 57.934 0.306 RESID 99 (S): CB 63.840 63.840 63.979 -0.139 RESID 99 (S): H 8.220 8.220 7.830 0.390 RESID 100 (H): N 120.670 120.670 125.199 -4.529 RESID 100 (H): HA 4.700 4.700 4.967 -0.267 RESID 100 (H): C 174.540 174.540 174.131 0.409 RESID 100 (H): CA 55.590 55.590 55.957 -0.367 RESID 100 (H): CB 29.370 29.370 30.624 -1.254 RESID 100 (H): H 8.580 8.580 8.483 0.097 RESID 101 (M): N 121.760 121.760 122.001 -0.241 RESID 101 (M): HA 4.480 4.480 4.813 -0.333 RESID 101 (M): C 175.990 175.990 175.242 0.748 RESID 101 (M): CA 55.430 55.430 55.290 0.140 RESID 101 (M): CB 32.880 32.880 35.074 -2.194 RESID 101 (M): H 8.360 8.360 8.669 -0.309 RESID 102 (S): N 117.190 117.190 115.611 1.579 RESID 102 (S): HA 4.470 4.470 4.711 -0.241 RESID 102 (S): C 174.070 174.070 174.009 0.061 RESID 102 (S): CA 58.140 58.140 58.463 -0.323 RESID 102 (S): CB 63.790 63.790 63.862 -0.072 RESID 102 (S): H 8.400 8.400 8.589 -0.189 RESID 103 (N): N 121.100 121.100 119.836 1.264 RESID 103 (N): HA 4.710 4.710 5.012 -0.302 RESID 103 (N): C 174.720 174.720 173.759 0.961 RESID 103 (N): CA 53.020 53.020 52.318 0.702 RESID 103 (N): CB 38.900 38.900 40.615 -1.715 RESID 103 (N): H 8.460 8.460 8.170 0.290 RESID 104 (K): N 122.740 122.740 120.712 2.028 RESID 104 (K): HA 4.590 4.590 4.817 -0.227 RESID 104 (K): CA 54.190 54.190 54.376 -0.186 RESID 104 (K): CB 32.540 32.540 33.188 -0.648 RESID 104 (K): H 8.270 8.270 8.386 -0.116 RESID 105 (P): HA 4.450 4.450 4.394 0.056 RESID 105 (P): C 176.860 176.860 176.646 0.214 RESID 105 (P): CA 63.010 63.010 63.518 -0.508 RESID 105 (P): CB 32.130 32.130 32.156 -0.026 RESID 106 (S): N 116.950 116.950 113.500 3.450 RESID 106 (S): HA 4.440 4.440 4.593 -0.153 RESID 106 (S): C 174.080 174.080 173.056 1.024 RESID 106 (S): CA 58.060 58.060 57.917 0.143 RESID 106 (S): CB 63.990 63.990 64.344 -0.354 RESID 106 (S): H 8.460 8.460 7.749 0.711 RESID 107 (K): N 124.140 124.140 123.221 0.919 RESID 107 (K): HA 4.610 4.610 4.514 0.096 RESID 107 (K): CA 54.190 54.190 55.199 -1.009 RESID 107 (K): CB 32.590 32.590 33.292 -0.702 RESID 107 (K): H 8.350 8.350 8.412 -0.062 RESID 108 (P): HA 4.410 4.410 4.429 -0.019 RESID 108 (P): C 176.770 176.770 176.269 0.501 RESID 108 (P): CA 62.960 62.960 62.957 0.003 RESID 108 (P): CB 32.180 32.180 31.572 0.608 RESID 109 (K): N 121.980 121.980 125.938 -3.958 RESID 109 (K): HA 4.330 4.330 4.483 -0.153 RESID 109 (K): C 176.780 176.780 176.167 0.613 RESID 109 (K): CA 56.350 56.350 55.863 0.487 RESID 109 (K): CB 32.940 32.940 33.567 -0.627 RESID 109 (K): H 8.520 8.520 8.277 0.243 RESID 110 (T): N 115.200 115.200 117.854 -2.654 RESID 110 (T): HA 4.330 4.330 4.415 -0.085 RESID 110 (T): C 173.910 173.910 175.009 -1.099 RESID 110 (T): CA 61.620 61.620 61.719 -0.099 RESID 110 (T): CB 69.940 69.940 69.504 0.436 RESID 110 (T): H 8.140 8.140 8.480 -0.340 RESID 111 (N): N 121.260 121.260 122.932 -1.672 RESID 111 (N): HA 4.710 4.710 4.899 -0.189 RESID 111 (N): C 174.990 174.990 174.150 0.840 RESID 111 (N): CA 53.050 53.050 52.533 0.517 RESID 111 (N): CB 38.680 38.680 37.524 1.156 RESID 111 (N): H 8.550 8.550 8.705 -0.155 RESID 112 (M): N 121.220 121.220 117.091 4.129 RESID 112 (M): HA 4.430 4.430 4.883 -0.453 RESID 112 (M): C 175.960 175.960 174.427 1.533 RESID 112 (M): CA 55.430 55.430 55.206 0.224 RESID 112 (M): CB 32.810 32.810 35.759 -2.949 RESID 112 (M): H 8.340 8.340 7.958 0.382 RESID 113 (K): N 122.300 122.300 121.524 0.776 RESID 113 (K): HA 4.240 4.240 4.437 -0.197 RESID 113 (K): C 176.120 176.120 174.614 1.506 RESID 113 (K): CA 56.350 56.350 56.127 0.223 RESID 113 (K): CB 33.020 33.020 34.481 -1.461 RESID 113 (K): H 8.310 8.310 8.614 -0.304 RESID 114 (H): N 120.480 120.480 125.755 -5.275 RESID 114 (H): HA 4.680 4.680 4.973 -0.293 RESID 114 (H): C 174.320 174.320 173.873 0.447 RESID 114 (H): CA 55.400 55.400 55.958 -0.558 RESID 114 (H): CB 29.420 29.420 29.617 -0.198 RESID 114 (H): H 8.500 8.500 8.612 -0.112 RESID 115 (V): N 122.560 122.560 123.818 -1.258 RESID 115 (V): HA 4.090 4.090 4.430 -0.340 RESID 115 (V): C 175.460 175.460 174.341 1.119 RESID 115 (V): CA 61.980 61.980 62.200 -0.220 RESID 115 (V): CB 32.860 32.860 33.661 -0.801 RESID 115 (V): H 8.160 8.160 8.399 -0.239 RESID 116 (A): N 128.130 128.130 128.923 -0.793 RESID 116 (A): HA 4.290 4.290 4.439 -0.149 RESID 116 (A): C 178.010 178.010 176.848 1.162 RESID 116 (A): CA 52.590 52.590 52.226 0.364 RESID 116 (A): CB 19.220 19.220 19.484 -0.264 RESID 116 (A): H 8.460 8.460 8.518 -0.058 RESID 117 (G): N 108.640 108.640 110.943 -2.303 RESID 117 (G): C 173.850 173.850 173.312 0.538 RESID 117 (G): CA 45.120 45.120 44.756 0.364 RESID 117 (G): H 8.380 8.380 8.309 0.071 RESID 118 (A): N 123.750 123.750 121.899 1.851 RESID 118 (A): HA 4.280 4.280 4.497 -0.217 RESID 118 (A): C 177.620 177.620 175.625 1.995 RESID 118 (A): CA 52.460 52.460 51.797 0.662 RESID 118 (A): CB 19.280 19.280 20.297 -1.017 RESID 118 (A): H 8.140 8.140 8.068 0.072 RESID 119 (A): N 123.160 123.160 124.627 -1.467 RESID 119 (A): HA 4.280 4.280 4.555 -0.275 RESID 119 (A): C 177.550 177.550 175.912 1.638 RESID 119 (A): CA 52.430 52.430 52.157 0.273 RESID 119 (A): CB 19.050 19.050 20.009 -0.959 RESID 119 (A): H 8.290 8.290 8.371 -0.081 RESID 120 (A): N 123.190 123.190 124.783 -1.593 RESID 120 (A): HA 4.270 4.270 4.734 -0.464 RESID 120 (A): C 177.490 177.490 176.115 1.375 RESID 120 (A): CA 52.340 52.340 52.956 -0.616 RESID 120 (A): CB 19.140 19.140 19.825 -0.685 RESID 120 (A): H 8.190 8.190 8.446 -0.256 RESID 121 (A): N 123.140 123.140 124.421 -1.281 RESID 121 (A): HA 4.270 4.270 4.431 -0.161 RESID 121 (A): C 178.170 178.170 176.492 1.678 RESID 121 (A): CA 52.630 52.630 52.326 0.304 RESID 121 (A): CB 19.050 19.050 19.787 -0.737 RESID 121 (A): H 8.220 8.220 8.423 -0.203 RESID 122 (G): N 107.870 107.870 109.951 -2.081 RESID 122 (G): C 173.660 173.660 173.698 -0.038 RESID 122 (G): CA 45.130 45.130 45.554 -0.424 RESID 122 (G): H 8.290 8.290 8.367 -0.077 RESID 123 (A): N 123.440 123.440 126.308 -2.868 RESID 123 (A): HA 4.340 4.340 4.735 -0.395 RESID 123 (A): C 177.530 177.530 176.187 1.343 RESID 123 (A): CA 52.300 52.300 52.356 -0.056 RESID 123 (A): CB 19.440 19.440 20.815 -1.375 RESID 123 (A): H 8.050 8.050 7.856 0.194 RESID 124 (V): N 119.580 119.580 122.781 -3.201 RESID 124 (V): HA 4.110 4.110 4.457 -0.347 RESID 124 (V): C 176.310 176.310 174.806 1.504 RESID 124 (V): CA 62.180 62.180 61.870 0.310 RESID 124 (V): CB 32.740 32.740 33.563 -0.823 RESID 124 (V): H 8.120 8.120 8.300 -0.180 RESID 125 (V): N 124.550 124.550 125.916 -1.366 RESID 125 (V): HA 4.090 4.090 4.426 -0.336 RESID 125 (V): C 176.620 176.620 175.287 1.333 RESID 125 (V): CA 62.410 62.410 62.312 0.098 RESID 125 (V): CB 32.650 32.650 33.657 -1.007 RESID 125 (V): H 8.260 8.260 8.376 -0.116 RESID 126 (G): N 113.040 113.040 114.764 -1.724 RESID 126 (G): C 174.620 174.620 174.842 -0.222 RESID 126 (G): CA 45.260 45.260 45.298 -0.038 RESID 126 (G): H 8.550 8.550 8.521 0.029 RESID 127 (G): N 108.320 108.320 108.082 0.238 RESID 127 (G): C 174.310 174.310 174.979 -0.669 RESID 127 (G): CA 45.290 45.290 44.858 0.432 RESID 127 (G): H 8.240 8.240 7.823 0.417 RESID 128 (L): N 121.600 121.600 121.462 0.138 RESID 128 (L): HA 4.330 4.330 4.221 0.109 RESID 128 (L): C 177.960 177.960 177.899 0.061 RESID 128 (L): CA 55.000 55.000 56.720 -1.720 RESID 128 (L): CB 42.370 42.370 42.281 0.089 RESID 128 (L): H 8.220 8.220 7.833 0.387 RESID 129 (G): N 109.570 109.570 103.598 5.972 RESID 129 (G): C 174.680 174.680 174.961 -0.281 RESID 129 (G): CA 46.070 46.070 44.948 1.122 RESID 129 (G): H 8.490 8.490 8.600 -0.110 RESID 130 (G): N 108.930 108.930 108.466 0.464 RESID 130 (G): C 173.790 173.790 173.401 0.389 RESID 130 (G): CA 45.090 45.090 44.754 0.336 RESID 130 (G): H 8.310 8.310 8.224 0.086 RESID 131 (Y): N 117.690 117.690 118.864 -1.174 RESID 131 (Y): HA 4.460 4.460 4.715 -0.255 RESID 131 (Y): C 175.500 175.500 175.764 -0.264 RESID 131 (Y): CA 57.990 57.990 56.258 1.732 RESID 131 (Y): CB 39.980 39.980 39.976 0.004 RESID 131 (Y): H 7.770 7.770 8.024 -0.255 RESID 132 (M): N 120.920 120.920 121.879 -0.959 RESID 132 (M): HA 4.520 4.520 4.629 -0.109 RESID 132 (M): C 172.910 172.910 174.512 -1.602 RESID 132 (M): CA 53.730 53.730 54.810 -1.080 RESID 132 (M): CB 34.590 34.590 32.559 2.031 RESID 132 (M): H 9.060 9.060 8.243 0.817 RESID 133 (L): N 121.230 121.230 128.534 -7.304 RESID 133 (L): HA 4.490 4.490 4.929 -0.439 RESID 133 (L): C 178.220 178.220 176.641 1.579 RESID 133 (L): CA 53.370 53.370 54.228 -0.858 RESID 133 (L): CB 43.570 43.570 43.040 0.530 RESID 133 (L): H 8.070 8.070 8.189 -0.119 RESID 134 (G): N 114.740 114.740 114.944 -0.204 RESID 134 (G): C 172.560 172.560 174.223 -1.663 RESID 134 (G): CA 44.970 44.970 45.038 -0.068 RESID 134 (G): H 9.330 9.330 8.636 0.694 RESID 135 (S): N 112.910 112.910 114.628 -1.718 RESID 135 (S): HA 4.470 4.470 4.557 -0.087 RESID 135 (S): C 175.420 175.420 173.616 1.804 RESID 135 (S): CA 58.410 58.410 57.569 0.841 RESID 135 (S): CB 63.990 63.990 65.244 -1.254 RESID 135 (S): H 8.320 8.320 8.097 0.223 RESID 136 (V): N 121.940 121.940 120.966 0.974 RESID 136 (V): HA 4.060 4.060 4.029 0.031 RESID 136 (V): C 175.950 175.950 176.515 -0.565 RESID 136 (V): CA 63.900 63.900 63.560 0.340 RESID 136 (V): CB 32.160 32.160 32.100 0.060 RESID 136 (V): H 8.490 8.490 8.405 0.085 RESID 137 (M): N 125.490 125.490 124.608 0.882 RESID 137 (M): HA 4.800 4.800 4.855 -0.055 RESID 137 (M): C 175.290 175.290 175.238 0.052 RESID 137 (M): CA 53.640 53.640 54.053 -0.414 RESID 137 (M): CB 36.990 36.990 34.686 2.304 RESID 137 (M): H 8.840 8.840 8.396 0.444 RESID 138 (S): N 116.140 116.140 115.258 0.882 RESID 138 (S): HA 4.330 4.330 4.516 -0.186 RESID 138 (S): C 174.340 174.340 174.310 0.030 RESID 138 (S): CA 58.700 58.700 58.235 0.465 RESID 138 (S): CB 63.090 63.090 63.805 -0.715 RESID 138 (S): H 8.410 8.410 8.148 0.262 RESID 139 (R): N 125.960 125.960 121.834 4.126 RESID 139 (R): HA 4.420 4.420 4.403 0.017 RESID 139 (R): CA 54.950 54.950 55.188 -0.238 RESID 139 (R): H 8.630 8.630 8.540 0.090 RESID 140 (P): HA 4.370 4.370 4.470 -0.100 RESID 140 (P): C 176.060 176.060 175.539 0.521 RESID 140 (P): CA 62.450 62.450 62.569 -0.119 RESID 140 (P): CB 32.250 32.250 32.799 -0.549 RESID 141 (L): N 125.110 125.110 116.664 8.446 RESID 141 (L): HA 4.570 4.570 4.919 -0.349 RESID 141 (L): C 175.950 175.950 175.911 0.039 RESID 141 (L): CA 54.370 54.370 53.759 0.611 RESID 141 (L): CB 40.290 40.290 43.727 -3.437 RESID 141 (L): H 8.660 8.660 7.875 0.785 RESID 142 (I): N 122.550 122.550 118.552 3.998 RESID 142 (I): HA 3.960 3.960 4.105 -0.145 RESID 142 (I): C 173.690 173.690 174.701 -1.011 RESID 142 (I): CA 59.170 59.170 59.898 -0.729 RESID 142 (I): CB 39.730 39.730 40.888 -1.158 RESID 142 (I): H 7.080 7.080 8.243 -1.163 RESID 143 (H): N 122.200 122.200 122.683 -0.483 RESID 143 (H): HA 4.900 4.900 4.663 0.237 RESID 143 (H): C 174.570 174.570 174.869 -0.299 RESID 143 (H): CA 54.120 54.120 55.053 -0.934 RESID 143 (H): CB 29.190 29.190 28.069 1.121 RESID 143 (H): H 8.320 8.320 8.295 0.025 RESID 144 (F): N 125.520 125.520 121.004 4.516 RESID 144 (F): HA 4.190 4.190 4.359 -0.169 RESID 144 (F): C 176.970 176.970 177.129 -0.159 RESID 144 (F): CA 59.940 59.940 58.662 1.278 RESID 144 (F): CB 40.040 40.040 39.066 0.974 RESID 144 (F): H 10.200 10.200 7.810 2.390 RESID 145 (G): N 108.640 108.640 106.278 2.362 RESID 145 (G): C 173.200 173.200 173.795 -0.595 RESID 145 (G): CA 45.660 45.660 44.851 0.809 RESID 145 (G): H 9.010 9.010 8.654 0.356 RESID 146 (N): N 114.690 114.690 119.613 -4.923 RESID 146 (N): HA 4.860 4.860 5.120 -0.260 RESID 146 (N): C 174.220 174.220 174.972 -0.752 RESID 146 (N): CA 52.540 52.540 52.338 0.202 RESID 146 (N): CB 41.480 41.480 40.199 1.281 RESID 146 (N): H 7.290 7.290 8.162 -0.872 RESID 147 (D): N 123.680 123.680 125.879 -2.199 RESID 147 (D): HA 4.420 4.420 4.387 0.033 RESID 147 (D): C 177.620 177.620 178.287 -0.667 RESID 147 (D): CA 57.750 57.750 57.692 0.058 RESID 147 (D): CB 41.050 41.050 40.786 0.264 RESID 147 (D): H 8.970 8.970 9.157 -0.187 RESID 148 (Y): N 119.920 119.920 120.525 -0.605 RESID 148 (Y): HA 4.210 4.210 4.194 0.016 RESID 148 (Y): C 177.990 177.990 177.484 0.506 RESID 148 (Y): CA 61.630 61.630 61.575 0.055 RESID 148 (Y): CB 37.570 37.570 38.671 -1.101 RESID 148 (Y): H 8.350 8.350 8.295 0.055 RESID 149 (E): N 119.510 119.510 117.787 1.723 RESID 149 (E): HA 3.520 3.520 3.840 -0.320 RESID 149 (E): C 177.750 177.750 178.983 -1.233 RESID 149 (E): CA 59.780 59.780 58.965 0.815 RESID 149 (E): CB 29.370 29.370 28.761 0.609 RESID 149 (E): H 8.240 8.240 7.921 0.319 RESID 150 (D): N 117.840 117.840 120.928 -3.088 RESID 150 (D): HA 4.650 4.650 4.982 -0.332 RESID 150 (D): C 178.970 178.970 178.458 0.512 RESID 150 (D): CA 58.630 58.630 57.776 0.854 RESID 150 (D): CB 41.040 41.040 41.293 -0.253 RESID 150 (D): H 7.980 7.980 8.318 -0.338 RESID 151 (R): N 119.690 119.690 119.437 0.253 RESID 151 (R): HA 3.980 3.980 4.096 -0.116 RESID 151 (R): C 177.590 177.590 178.252 -0.662 RESID 151 (R): CA 59.510 59.510 59.039 0.471 RESID 151 (R): CB 29.870 29.870 29.728 0.142 RESID 151 (R): H 8.110 8.110 8.360 -0.250 RESID 152 (Y): N 121.040 121.040 122.403 -1.363 RESID 152 (Y): HA 3.850 3.850 3.888 -0.038 RESID 152 (Y): C 179.570 179.570 177.620 1.950 RESID 152 (Y): CA 61.980 61.980 62.001 -0.021 RESID 152 (Y): CB 38.480 38.480 38.075 0.405 RESID 152 (Y): H 8.420 8.420 8.148 0.272 RESID 153 (Y): N 119.300 119.300 119.388 -0.088 RESID 153 (Y): HA 4.260 4.260 4.242 0.018 RESID 153 (Y): C 176.530 176.530 177.873 -1.343 RESID 153 (Y): CA 61.260 61.260 60.948 0.312 RESID 153 (Y): CB 38.490 38.490 38.463 0.027 RESID 153 (Y): H 8.820 8.820 7.878 0.942 RESID 154 (R): N 116.710 116.710 118.456 -1.746 RESID 154 (R): HA 3.710 3.710 3.692 0.018 RESID 154 (R): C 179.210 179.210 178.422 0.788 RESID 154 (R): CA 59.760 59.760 58.816 0.943 RESID 154 (R): CB 29.640 29.640 30.281 -0.641 RESID 154 (R): H 7.700 7.700 7.612 0.088 RESID 155 (E): N 115.840 115.840 116.757 -0.917 RESID 155 (E): HA 4.080 4.080 4.247 -0.167 RESID 155 (E): C 177.470 177.470 177.417 0.053 RESID 155 (E): CA 57.960 57.960 57.871 0.089 RESID 155 (E): CB 29.970 29.970 29.932 0.038 RESID 155 (E): H 8.050 8.050 8.058 -0.008 RESID 156 (N): N 115.060 115.060 117.256 -2.196 RESID 156 (N): HA 4.610 4.610 4.828 -0.218 RESID 156 (N): C 174.980 174.980 176.062 -1.082 RESID 156 (N): CA 54.290 54.290 53.394 0.896 RESID 156 (N): CB 40.820 40.820 38.882 1.938 RESID 156 (N): H 7.540 7.540 7.788 -0.248 RESID 157 (M): N 119.300 119.300 117.409 1.891 RESID 157 (M): HA 3.600 3.600 4.437 -0.837 RESID 157 (M): C 176.300 176.300 176.994 -0.694 RESID 157 (M): CA 59.740 59.740 58.080 1.660 RESID 157 (M): CB 32.290 32.290 32.108 0.182 RESID 157 (M): H 7.550 7.550 7.393 0.157 RESID 158 (Y): N 114.090 114.090 117.016 -2.926 RESID 158 (Y): HA 4.210 4.210 4.211 -0.001 RESID 158 (Y): C 175.940 175.940 176.429 -0.489 RESID 158 (Y): CA 59.100 59.100 59.449 -0.349 RESID 158 (Y): CB 36.470 36.470 37.399 -0.929 RESID 158 (Y): H 7.620 7.620 8.202 -0.582 RESID 159 (R): N 118.560 118.560 117.365 1.195 RESID 159 (R): HA 4.050 4.050 3.760 0.290 RESID 159 (R): C 176.560 176.560 175.861 0.699 RESID 159 (R): CA 56.220 56.220 56.139 0.081 RESID 159 (R): CB 30.520 30.520 29.486 1.034 RESID 159 (R): H 7.480 7.480 6.528 0.952 RESID 160 (Y): N 120.140 120.140 119.363 0.777 RESID 160 (Y): HA 5.060 5.060 4.529 0.531 RESID 160 (Y): CA 54.140 54.140 54.816 -0.676 RESID 160 (Y): CB 35.900 35.900 37.737 -1.837 RESID 160 (Y): H 7.400 7.400 6.812 0.588 RESID 161 (P): HA 4.650 4.650 4.569 0.081 RESID 161 (P): C 175.530 175.530 176.030 -0.500 RESID 161 (P): CA 63.670 63.670 62.607 1.063 RESID 161 (P): CB 32.920 32.920 33.106 -0.186 RESID 162 (N): N 115.570 115.570 115.687 -0.117 RESID 162 (N): HA 4.740 4.740 4.701 0.039 RESID 162 (N): C 172.810 172.810 174.417 -1.607 RESID 162 (N): CA 51.610 51.610 52.713 -1.103 RESID 162 (N): CB 37.810 37.810 39.424 -1.614 RESID 162 (N): H 8.480 8.480 8.572 -0.092 RESID 163 (Q): N 113.330 113.330 117.842 -4.512 RESID 163 (Q): HA 4.500 4.500 4.620 -0.120 RESID 163 (Q): C 174.750 174.750 173.843 0.907 RESID 163 (Q): CA 54.150 54.150 54.570 -0.420 RESID 163 (Q): CB 33.940 33.940 32.798 1.142 RESID 163 (Q): H 7.310 7.310 7.501 -0.191 RESID 164 (V): N 112.180 112.180 115.085 -2.905 RESID 164 (V): HA 4.870 4.870 4.422 0.448 RESID 164 (V): C 173.940 173.940 173.180 0.760 RESID 164 (V): CA 58.590 58.590 60.634 -2.044 RESID 164 (V): CB 33.750 33.750 33.858 -0.108 RESID 164 (V): H 8.550 8.550 8.184 0.366 RESID 165 (Y): N 120.850 120.850 122.250 -1.400 RESID 165 (Y): HA 5.570 5.570 4.877 0.693 RESID 165 (Y): C 174.570 174.570 175.013 -0.443 RESID 165 (Y): CA 57.020 57.020 57.051 -0.031 RESID 165 (Y): CB 41.700 41.700 39.527 2.173 RESID 165 (Y): H 8.240 8.240 7.964 0.276 RESID 166 (Y): N 111.060 111.060 119.536 -8.476 RESID 166 (Y): HA 4.780 4.780 5.091 -0.311 RESID 166 (Y): CA 55.860 55.860 55.378 0.482 RESID 166 (Y): CB 40.310 40.310 40.662 -0.352 RESID 166 (Y): H 8.570 8.570 8.204 0.366 RESID 167 (R): HA 4.610 4.610 4.658 -0.048 RESID 167 (R): CA 53.390 53.390 52.691 0.699 RESID 167 (R): CB 29.880 29.880 30.882 -1.002 RESID 168 (P): HA 4.590 4.590 4.313 0.277 RESID 168 (P): C 178.080 178.080 177.006 1.074 RESID 168 (P): CA 63.450 63.450 62.586 0.864 RESID 168 (P): CB 32.590 32.590 32.455 0.135 RESID 169 (V): N 119.390 119.390 122.016 -2.626 RESID 169 (V): HA 4.260 4.260 3.397 0.863 RESID 169 (V): CA 64.950 64.950 64.111 0.839 RESID 169 (V): CB 32.420 32.420 31.977 0.442 RESID 169 (V): H 8.620 8.620 8.268 0.352 RESID 170 (D): C 173.380 173.380 176.392 -3.012 RESID 170 (D): CA 53.170 53.170 55.062 -1.892 RESID 170 (D): CB 38.660 38.660 40.351 -1.691 RESID 171 (Q): N 120.230 120.230 117.302 2.928 RESID 171 (Q): HA 4.440 4.440 4.291 0.149 RESID 171 (Q): CA 53.480 53.480 56.191 -2.712 RESID 171 (Q): H 7.940 7.940 7.382 0.558 RESID 173 (S): HA 4.580 4.580 4.458 0.122 RESID 173 (S): CA 59.150 59.150 58.547 0.603 RESID 173 (S): CB 64.020 64.020 64.356 -0.336 RESID 174 (N): HA 4.720 4.720 4.781 -0.061 RESID 174 (N): C 173.900 173.900 176.620 -2.720 RESID 174 (N): CA 52.270 52.270 52.996 -0.726 RESID 174 (N): CB 40.220 40.220 39.929 0.291 RESID 175 (Q): N 119.830 119.830 125.027 -5.197 RESID 175 (Q): C 176.830 176.830 176.965 -0.135 RESID 175 (Q): CA 59.030 59.030 59.814 -0.784 RESID 175 (Q): H 8.620 8.620 8.932 -0.312 RESID 176 (N): N 117.150 117.150 116.900 0.250 RESID 176 (N): HA 4.210 4.210 4.276 -0.066 RESID 176 (N): C 177.870 177.870 177.528 0.342 RESID 176 (N): CA 56.490 56.490 55.880 0.610 RESID 176 (N): CB 37.680 37.680 37.789 -0.109 RESID 176 (N): H 8.400 8.400 8.801 -0.401 RESID 177 (N): N 118.450 118.450 116.879 1.571 RESID 177 (N): HA 4.550 4.550 4.463 0.087 RESID 177 (N): CA 56.000 56.000 57.066 -1.066 RESID 177 (N): CB 38.030 38.030 38.611 -0.581 RESID 177 (N): H 8.590 8.590 8.472 0.118 RESID 178 (F): C 177.640 177.640 176.845 0.795 RESID 178 (F): CA 60.890 60.890 59.944 0.946 RESID 179 (V): N 120.360 120.360 120.978 -0.618 RESID 179 (V): HA 3.440 3.440 3.143 0.297 RESID 179 (V): C 176.790 176.790 177.388 -0.598 RESID 179 (V): CA 67.570 67.570 66.284 1.286 RESID 179 (V): CB 31.950 31.950 31.149 0.801 RESID 179 (V): H 8.900 8.900 7.705 1.195 RESID 180 (H): N 116.660 116.660 117.820 -1.160 RESID 180 (H): HA 4.300 4.300 4.233 0.067 RESID 180 (H): C 176.980 176.980 176.804 0.176 RESID 180 (H): CA 59.300 59.300 59.342 -0.042 RESID 180 (H): CB 28.350 28.350 30.395 -2.045 RESID 180 (H): H 8.370 8.370 8.060 0.310 RESID 181 (D): N 118.500 118.500 120.230 -1.730 RESID 181 (D): HA 4.540 4.540 4.447 0.093 RESID 181 (D): C 176.030 176.030 178.050 -2.020 RESID 181 (D): CA 57.230 57.230 57.423 -0.193 RESID 181 (D): CB 40.980 40.980 41.264 -0.284 RESID 181 (D): H 7.530 7.530 7.783 -0.253 RESID 182 (C): N 119.410 119.410 117.526 1.884 RESID 182 (C): HA 4.670 4.670 4.378 0.292 RESID 182 (C): C 177.170 177.170 176.823 0.347 RESID 182 (C): CA 58.660 58.660 61.328 -2.668 RESID 182 (C): CB 40.730 40.730 26.118 14.612 RESID 182 (C): H 8.030 8.030 8.393 -0.363 RESID 183 (V): N 124.440 124.440 120.849 3.591 RESID 183 (V): HA 3.610 3.610 3.622 -0.012 RESID 183 (V): C 176.980 176.980 178.101 -1.121 RESID 183 (V): CA 66.470 66.470 65.996 0.474 RESID 183 (V): CB 31.920 31.920 30.687 1.233 RESID 183 (V): H 9.150 9.150 7.370 1.780 RESID 184 (N): N 115.940 115.940 118.449 -2.509 RESID 184 (N): HA 4.280 4.280 4.365 -0.085 RESID 184 (N): C 177.630 177.630 178.337 -0.707 RESID 184 (N): CA 56.550 56.550 56.239 0.311 RESID 184 (N): CB 38.820 38.820 38.305 0.515 RESID 184 (N): H 7.640 7.640 7.393 0.247 RESID 185 (I): N 116.240 116.240 119.054 -2.814 RESID 185 (I): HA 3.790 3.790 3.847 -0.057 RESID 185 (I): C 177.450 177.450 177.519 -0.069 RESID 185 (I): CA 61.530 61.530 62.645 -1.115 RESID 185 (I): CB 37.060 37.060 36.314 0.746 RESID 185 (I): H 8.310 8.310 7.953 0.357 RESID 186 (T): N 117.950 117.950 117.368 0.582 RESID 186 (T): HA 4.010 4.010 4.168 -0.158 RESID 186 (T): C 177.170 177.170 177.467 -0.297 RESID 186 (T): CA 68.360 68.360 67.531 0.829 RESID 186 (T): CB 68.220 68.220 68.859 -0.639 RESID 186 (T): H 7.980 7.980 7.718 0.262 RESID 187 (V): N 118.820 118.820 120.477 -1.657 RESID 187 (V): HA 3.770 3.770 3.791 -0.021 RESID 187 (V): C 177.150 177.150 177.827 -0.677 RESID 187 (V): CA 66.040 66.040 65.928 0.112 RESID 187 (V): CB 31.310 31.310 31.443 -0.133 RESID 187 (V): H 8.510 8.510 8.122 0.388 RESID 188 (K): N 120.040 120.040 117.819 2.221 RESID 188 (K): HA 4.240 4.240 3.983 0.257 RESID 188 (K): C 176.870 176.870 176.917 -0.047 RESID 188 (K): CA 57.250 57.250 57.593 -0.343 RESID 188 (K): CB 32.550 32.550 32.294 0.256 RESID 188 (K): H 7.400 7.400 7.542 -0.142 RESID 199 (E): N 120.200 120.200 121.796 -1.596 RESID 199 (E): HA 4.320 4.320 3.474 0.846 RESID 199 (E): C 175.350 175.350 174.801 0.549 RESID 199 (E): CA 56.160 56.160 55.677 0.483 RESID 199 (E): CB 30.890 30.890 29.874 1.016 RESID 199 (E): H 8.210 8.210 8.116 0.094 RESID 200 (N): N 116.110 116.110 115.954 0.156 RESID 200 (N): HA 4.490 4.490 4.371 0.119 RESID 200 (N): C 174.550 174.550 174.438 0.112 RESID 200 (N): CA 53.650 53.650 53.268 0.382 RESID 200 (N): CB 37.650 37.650 37.896 -0.246 RESID 200 (N): H 8.550 8.550 8.062 0.488 RESID 201 (F): N 118.760 118.760 115.674 3.086 RESID 201 (F): HA 5.250 5.250 4.605 0.645 RESID 201 (F): C 176.890 176.890 176.780 0.110 RESID 201 (F): CA 56.260 56.260 57.030 -0.770 RESID 201 (F): CB 39.450 39.450 39.896 -0.446 RESID 201 (F): H 8.070 8.070 7.137 0.933 RESID 202 (T): N 114.850 114.850 115.227 -0.377 RESID 202 (T): HA 4.580 4.580 4.698 -0.118 RESID 202 (T): C 175.130 175.130 175.868 -0.738 RESID 202 (T): CA 60.520 60.520 59.823 0.697 RESID 202 (T): CB 71.820 71.820 71.727 0.093 RESID 202 (T): H 9.400 9.400 8.488 0.912 RESID 203 (E): N 119.840 119.840 122.603 -2.763 RESID 203 (E): HA 4.040 4.040 4.100 -0.060 RESID 203 (E): C 178.710 178.710 177.454 1.256 RESID 203 (E): CA 59.770 59.770 59.400 0.370 RESID 203 (E): CB 29.200 29.200 29.247 -0.047 RESID 203 (E): H 9.020 9.020 8.955 0.065 RESID 204 (T): N 115.470 115.470 115.040 0.430 RESID 204 (T): HA 3.810 3.810 4.188 -0.378 RESID 204 (T): C 175.160 175.160 176.166 -1.006 RESID 204 (T): CA 66.190 66.190 65.644 0.547 RESID 204 (T): CB 68.840 68.840 68.489 0.351 RESID 204 (T): H 7.940 7.940 7.557 0.383 RESID 205 (D): N 119.510 119.510 123.280 -3.770 RESID 205 (D): HA 4.480 4.480 4.684 -0.204 RESID 205 (D): C 177.520 177.520 178.607 -1.087 RESID 205 (D): CA 57.500 57.500 57.294 0.206 RESID 205 (D): CB 41.510 41.510 40.668 0.842 RESID 205 (D): H 7.560 7.560 7.534 0.026 RESID 206 (I): N 119.500 119.500 119.142 0.358 RESID 206 (I): HA 3.460 3.460 3.750 -0.290 RESID 206 (I): C 177.090 177.090 177.927 -0.837 RESID 206 (I): CA 64.570 64.570 65.364 -0.794 RESID 206 (I): CB 37.290 37.290 37.790 -0.500 RESID 206 (I): H 8.160 8.160 8.329 -0.169 RESID 207 (K): N 119.160 119.160 120.387 -1.227 RESID 207 (K): HA 4.050 4.050 4.077 -0.027 RESID 207 (K): C 179.780 179.780 178.670 1.110 RESID 207 (K): CA 59.090 59.090 59.456 -0.366 RESID 207 (K): CB 32.180 32.180 32.416 -0.236 RESID 207 (K): H 7.670 7.670 7.313 0.357 RESID 208 (I): N 119.070 119.070 120.585 -1.515 RESID 208 (I): HA 3.760 3.760 3.691 0.069 RESID 208 (I): C 177.870 177.870 178.016 -0.146 RESID 208 (I): CA 63.980 63.980 65.006 -1.026 RESID 208 (I): CB 37.780 37.780 37.924 -0.144 RESID 208 (I): H 7.690 7.690 7.397 0.293 RESID 209 (M): N 118.890 118.890 118.138 0.752 RESID 209 (M): HA 3.760 3.760 3.646 0.114 RESID 209 (M): C 177.920 177.920 178.633 -0.713 RESID 209 (M): CA 59.020 59.020 58.906 0.114 RESID 209 (M): CB 32.990 32.990 31.523 1.467 RESID 209 (M): H 8.850 8.850 8.699 0.151 RESID 210 (E): N 117.940 117.940 119.458 -1.518 RESID 210 (E): HA 3.670 3.670 3.938 -0.268 RESID 210 (E): C 178.230 178.230 178.976 -0.746 RESID 210 (E): CA 60.740 60.740 59.604 1.136 RESID 210 (E): CB 28.930 28.930 29.324 -0.394 RESID 210 (E): H 8.540 8.540 7.671 0.869 RESID 211 (R): N 116.430 116.430 120.080 -3.650 RESID 211 (R): HA 4.200 4.200 4.047 0.153 RESID 211 (R): C 179.080 179.080 178.964 0.116 RESID 211 (R): CA 58.390 58.390 59.097 -0.708 RESID 211 (R): CB 30.430 30.430 30.005 0.425 RESID 211 (R): H 7.240 7.240 7.398 -0.158 RESID 212 (V): N 120.190 120.190 119.927 0.263 RESID 212 (V): HA 3.470 3.470 3.544 -0.074 RESID 212 (V): C 177.760 177.760 178.197 -0.437 RESID 212 (V): CA 66.300 66.300 66.382 -0.081 RESID 212 (V): CB 32.790 32.790 30.834 1.956 RESID 212 (V): H 8.050 8.050 8.444 -0.394 RESID 213 (V): N 119.080 119.080 118.938 0.142 RESID 213 (V): HA 3.680 3.680 3.624 0.056 RESID 213 (V): C 177.530 177.530 177.927 -0.397 RESID 213 (V): CA 65.980 65.980 65.990 -0.010 RESID 213 (V): CB 31.040 31.040 30.914 0.126 RESID 213 (V): H 9.200 9.200 7.722 1.478 RESID 214 (E): N 120.860 120.860 120.751 0.109 RESID 214 (E): HA 3.550 3.550 3.881 -0.331 RESID 214 (E): C 177.540 177.540 178.886 -1.346 RESID 214 (E): CA 60.980 60.980 59.924 1.056 RESID 214 (E): CB 29.190 29.190 29.641 -0.451 RESID 214 (E): H 7.880 7.880 8.432 -0.552 RESID 215 (Q): N 114.450 114.450 117.777 -3.327 RESID 215 (Q): HA 3.960 3.960 4.029 -0.069 RESID 215 (Q): C 178.900 178.900 178.550 0.350 RESID 215 (Q): CA 58.610 58.610 58.381 0.229 RESID 215 (Q): CB 27.690 27.690 27.838 -0.148 RESID 215 (Q): H 7.060 7.060 8.329 -1.269 RESID 216 (M): N 119.440 119.440 118.761 0.679 RESID 216 (M): HA 4.140 4.140 4.341 -0.201 RESID 216 (M): C 178.310 178.310 178.429 -0.119 RESID 216 (M): CA 59.710 59.710 56.750 2.960 RESID 216 (M): CB 34.550 34.550 31.983 2.567 RESID 216 (M): H 7.920 7.920 7.504 0.416 RESID 217 (C): N 118.970 118.970 118.809 0.161 RESID 217 (C): HA 4.380 4.380 4.079 0.301 RESID 217 (C): C 176.910 176.910 177.136 -0.226 RESID 217 (C): CA 59.860 59.860 63.167 -3.307 RESID 217 (C): CB 41.940 41.940 26.416 15.524 RESID 217 (C): H 9.240 9.240 8.093 1.147 RESID 218 (I): N 123.890 123.890 117.803 6.087 RESID 218 (I): HA 3.500 3.500 3.903 -0.403 RESID 218 (I): C 177.990 177.990 177.534 0.456 RESID 218 (I): CA 66.820 66.820 65.069 1.751 RESID 218 (I): CB 38.080 38.080 37.315 0.765 RESID 218 (I): H 8.310 8.310 8.137 0.173 RESID 219 (T): N 118.720 118.720 115.170 3.550 RESID 219 (T): HA 3.900 3.900 3.907 -0.007 RESID 219 (T): C 176.710 176.710 176.681 0.029 RESID 219 (T): CA 67.190 67.190 66.814 0.376 RESID 219 (T): CB 68.130 68.130 68.428 -0.298 RESID 219 (T): H 8.080 8.080 7.769 0.311 RESID 220 (Q): N 122.330 122.330 119.712 2.618 RESID 220 (Q): HA 3.620 3.620 4.150 -0.530 RESID 220 (Q): C 177.170 177.170 177.739 -0.569 RESID 220 (Q): CA 58.660 58.660 58.542 0.118 RESID 220 (Q): CB 28.140 28.140 28.209 -0.069 RESID 220 (Q): H 8.750 8.750 7.775 0.975 RESID 221 (Y): N 120.710 120.710 122.455 -1.745 RESID 221 (Y): HA 2.880 2.880 4.219 -1.339 RESID 221 (Y): C 178.180 178.180 177.578 0.602 RESID 221 (Y): CA 62.050 62.050 60.706 1.343 RESID 221 (Y): CB 36.970 36.970 38.220 -1.250 RESID 221 (Y): H 8.610 8.610 7.688 0.922 RESID 222 (Q): N 120.070 120.070 116.760 3.310 RESID 222 (Q): HA 3.710 3.710 3.667 0.043 RESID 222 (Q): C 178.660 178.660 178.826 -0.166 RESID 222 (Q): CA 59.080 59.080 58.541 0.539 RESID 222 (Q): CB 27.470 27.470 27.541 -0.071 RESID 222 (Q): H 8.210 8.210 8.592 -0.382 RESID 223 (R): N 118.900 118.900 117.144 1.756 RESID 223 (R): HA 3.950 3.950 4.391 -0.441 RESID 223 (R): C 179.570 179.570 178.739 0.831 RESID 223 (R): CA 59.190 59.190 57.777 1.413 RESID 223 (R): CB 30.440 30.440 29.881 0.559 RESID 223 (R): H 8.030 8.030 7.437 0.593 RESID 224 (E): N 117.480 117.480 119.172 -1.692 RESID 224 (E): HA 4.010 4.010 4.201 -0.191 RESID 224 (E): C 178.890 178.890 178.442 0.448 RESID 224 (E): CA 57.740 57.740 59.108 -1.368 RESID 224 (E): CB 29.890 29.890 29.312 0.578 RESID 224 (E): H 8.260 8.260 7.457 0.803 RESID 225 (S): N 114.930 114.930 115.947 -1.017 RESID 225 (S): HA 3.950 3.950 4.192 -0.242 RESID 225 (S): C 175.620 175.620 176.524 -0.904 RESID 225 (S): CA 61.020 61.020 62.442 -1.422 RESID 225 (S): CB 62.680 62.680 63.007 -0.327 RESID 225 (S): H 8.310 8.310 8.623 -0.313 RESID 226 (Q): N 120.300 120.300 119.754 0.546 RESID 226 (Q): HA 4.120 4.120 4.007 0.113 RESID 226 (Q): C 177.260 177.260 178.243 -0.983 RESID 226 (Q): CA 57.910 57.910 58.444 -0.534 RESID 226 (Q): CB 28.280 28.280 28.185 0.095 RESID 226 (Q): H 7.620 7.620 7.772 -0.152 RESID 227 (A): N 120.920 120.920 122.357 -1.437 RESID 227 (A): HA 4.150 4.150 4.126 0.024 RESID 227 (A): C 178.710 178.710 179.404 -0.694 RESID 227 (A): CA 53.900 53.900 54.556 -0.656 RESID 227 (A): CB 18.480 18.480 18.308 0.172 RESID 227 (A): H 7.590 7.590 7.467 0.123 RESID 228 (Y): N 118.610 118.610 121.147 -2.537 RESID 228 (Y): HA 4.210 4.210 4.379 -0.169 RESID 228 (Y): C 176.800 176.800 177.485 -0.685 RESID 228 (Y): CA 59.850 59.850 60.783 -0.933 RESID 228 (Y): CB 38.680 38.680 38.584 0.096 RESID 228 (Y): H 7.920 7.920 8.448 -0.528 RESID 229 (Y): N 118.570 118.570 118.141 0.429 RESID 229 (Y): HA 4.360 4.360 3.904 0.457 RESID 229 (Y): C 176.350 176.350 177.393 -1.043 RESID 229 (Y): CA 59.010 59.010 61.054 -2.044 RESID 229 (Y): CB 38.220 38.220 38.620 -0.400 RESID 229 (Y): H 7.860 7.860 8.693 -0.833 RESID 230 (Q): N 119.850 119.850 118.276 1.574 RESID 230 (Q): HA 4.210 4.210 4.335 -0.125 RESID 230 (Q): C 176.050 176.050 176.099 -0.049 RESID 230 (Q): CA 56.250 56.250 56.643 -0.393 RESID 230 (Q): CB 28.860 28.860 29.686 -0.826 RESID 230 (Q): H 7.920 7.920 7.488 0.432 RESID 231 (R): N 120.850 120.850 120.908 -0.058 RESID 231 (R): HA 4.240 4.240 4.317 -0.077 RESID 231 (R): C 176.890 176.890 175.712 1.178 RESID 231 (R): CA 56.640 56.640 55.962 0.678 RESID 231 (R): CB 30.690 30.690 30.617 0.073 RESID 231 (R): H 7.980 7.980 8.210 -0.230 RESID 232 (G): N 109.450 109.450 110.068 -0.618 RESID 232 (G): C 173.560 173.560 173.211 0.349 RESID 232 (G): CA 45.140 45.140 44.691 0.449 RESID 232 (G): H 8.250 8.250 8.428 -0.178 RESID 233 (A): N 124.050 124.050 123.660 0.390 RESID 233 (A): HA 4.340 4.340 4.933 -0.593 RESID 233 (A): C 176.870 176.870 177.240 -0.370 RESID 233 (A): CA 52.390 52.390 51.712 0.678 RESID 233 (A): CB 19.440 19.440 20.341 -0.901 RESID 233 (A): H 8.080 8.080 8.045 0.035 N HA C CA CB H RESID 94 (L): -0.578 -0.293 1.120 0.527 1.086 -0.104 RESID 95 (V): -2.460 -0.144 ----- 0.796 -0.681 -0.020 RESID 96 (P): ----- -0.393 1.024 -0.230 -0.189 ----- RESID 97 (R): 0.623 -0.143 1.090 1.046 -0.128 0.297 RESID 98 (G): 1.444 ----- -0.348 0.365 ----- 0.067 RESID 99 (S): 0.041 -0.047 1.413 0.306 -0.139 0.390 RESID 100 (H): -4.529 -0.267 0.409 -0.367 -1.254 0.097 RESID 101 (M): -0.241 -0.333 0.748 0.140 -2.194 -0.309 RESID 102 (S): 1.579 -0.241 0.061 -0.323 -0.072 -0.189 RESID 103 (N): 1.264 -0.302 0.961 0.702 -1.715 0.290 RESID 104 (K): 2.028 -0.227 ----- -0.186 -0.648 -0.116 RESID 105 (P): ----- 0.056 0.214 -0.508 -0.026 ----- RESID 106 (S): 3.450 -0.153 1.024 0.143 -0.354 0.711 RESID 107 (K): 0.919 0.096 ----- -1.009 -0.702 -0.062 RESID 108 (P): ----- -0.019 0.501 0.003 0.608 ----- RESID 109 (K): -3.958 -0.153 0.613 0.487 -0.627 0.243 RESID 110 (T): -2.654 -0.085 -1.099 -0.099 0.436 -0.340 RESID 111 (N): -1.672 -0.189 0.840 0.517 1.156 -0.155 RESID 112 (M): 4.129 -0.453 1.533 0.224 -2.949 0.382 RESID 113 (K): 0.776 -0.197 1.506 0.223 -1.461 -0.304 RESID 114 (H): -5.275 -0.293 0.447 -0.558 -0.198 -0.112 RESID 115 (V): -1.258 -0.340 1.119 -0.220 -0.801 -0.239 RESID 116 (A): -0.793 -0.149 1.162 0.364 -0.264 -0.058 RESID 117 (G): -2.303 ----- 0.538 0.364 ----- 0.071 RESID 118 (A): 1.851 -0.217 1.995 0.662 -1.017 0.072 RESID 119 (A): -1.467 -0.275 1.638 0.273 -0.959 -0.081 RESID 120 (A): -1.593 -0.464 1.375 -0.616 -0.685 -0.256 RESID 121 (A): -1.281 -0.161 1.678 0.304 -0.737 -0.203 RESID 122 (G): -2.081 ----- -0.038 -0.424 ----- -0.077 RESID 123 (A): -2.868 -0.395 1.343 -0.056 -1.375 0.194 RESID 124 (V): -3.201 -0.347 1.504 0.310 -0.823 -0.180 RESID 125 (V): -1.366 -0.336 1.333 0.098 -1.007 -0.116 RESID 126 (G): -1.724 ----- -0.222 -0.038 ----- 0.029 RESID 127 (G): 0.238 ----- -0.669 0.432 ----- 0.417 RESID 128 (L): 0.138 0.109 0.061 -1.720 0.089 0.387 RESID 129 (G): 5.972 ----- -0.281 1.122 ----- -0.110 RESID 130 (G): 0.464 ----- 0.389 0.336 ----- 0.086 RESID 131 (Y): -1.174 -0.255 -0.264 1.732 0.004 -0.255 RESID 132 (M): -0.959 -0.109 -1.602 -1.080 2.031 0.817 RESID 133 (L): -7.304 -0.439 1.579 -0.858 0.530 -0.119 RESID 134 (G): -0.204 ----- -1.663 -0.068 ----- 0.694 RESID 135 (S): -1.718 -0.087 1.804 0.841 -1.254 0.223 RESID 136 (V): 0.974 0.031 -0.565 0.340 0.060 0.085 RESID 137 (M): 0.882 -0.055 0.052 -0.414 2.304 0.444 RESID 138 (S): 0.882 -0.186 0.030 0.465 -0.715 0.262 RESID 139 (R): 4.126 0.017 ----- -0.238 ----- 0.090 RESID 140 (P): ----- -0.100 0.521 -0.119 -0.549 ----- RESID 141 (L): 8.446 -0.349 0.039 0.611 -3.437 0.785 RESID 142 (I): 3.998 -0.145 -1.011 -0.729 -1.158 -1.163 RESID 143 (H): -0.483 0.237 -0.299 -0.934 1.121 0.025 RESID 144 (F): 4.516 -0.169 -0.159 1.278 0.974 2.390 RESID 145 (G): 2.362 ----- -0.595 0.809 ----- 0.356 RESID 146 (N): -4.923 -0.260 -0.752 0.202 1.281 -0.872 RESID 147 (D): -2.199 0.033 -0.667 0.058 0.264 -0.187 RESID 148 (Y): -0.605 0.016 0.506 0.055 -1.101 0.055 RESID 149 (E): 1.723 -0.320 -1.233 0.815 0.609 0.319 RESID 150 (D): -3.088 -0.332 0.512 0.854 -0.253 -0.338 RESID 151 (R): 0.253 -0.116 -0.662 0.471 0.142 -0.250 RESID 152 (Y): -1.363 -0.038 1.950 -0.021 0.405 0.272 RESID 153 (Y): -0.088 0.018 -1.343 0.312 0.027 0.942 RESID 154 (R): -1.746 0.018 0.788 0.943 -0.641 0.088 RESID 155 (E): -0.917 -0.167 0.053 0.089 0.038 -0.008 RESID 156 (N): -2.196 -0.218 -1.082 0.896 1.938 -0.248 RESID 157 (M): 1.891 -0.837 -0.694 1.660 0.182 0.157 RESID 158 (Y): -2.926 -0.001 -0.489 -0.349 -0.929 -0.582 RESID 159 (R): 1.195 0.290 0.699 0.081 1.034 0.952 RESID 160 (Y): 0.777 0.531 ----- -0.676 -1.837 0.588 RESID 161 (P): ----- 0.081 -0.500 1.063 -0.186 ----- RESID 162 (N): -0.117 0.039 -1.607 -1.103 -1.614 -0.092 RESID 163 (Q): -4.512 -0.120 0.907 -0.420 1.142 -0.191 RESID 164 (V): -2.905 0.448 0.760 -2.044 -0.108 0.366 RESID 165 (Y): -1.400 0.693 -0.443 -0.031 2.173 0.276 RESID 166 (Y): -8.476 -0.311 ----- 0.482 -0.352 0.366 RESID 167 (R): ----- -0.048 ----- 0.699 -1.002 ----- RESID 168 (P): ----- 0.277 1.074 0.864 0.135 ----- RESID 169 (V): -2.626 0.863 ----- 0.839 0.442 0.352 RESID 170 (D): ----- ----- -3.012 -1.892 -1.691 ----- RESID 171 (Q): 2.928 0.149 ----- -2.712 ----- 0.558 RESID 173 (S): ----- 0.122 ----- 0.603 -0.336 ----- RESID 174 (N): ----- -0.061 -2.720 -0.726 0.291 ----- RESID 175 (Q): -5.197 ----- -0.135 -0.784 ----- -0.312 RESID 176 (N): 0.250 -0.066 0.342 0.610 -0.109 -0.401 RESID 177 (N): 1.571 0.087 ----- -1.066 -0.581 0.118 RESID 178 (F): ----- ----- 0.795 0.946 ----- ----- RESID 179 (V): -0.618 0.297 -0.598 1.286 0.801 1.195 RESID 180 (H): -1.160 0.067 0.176 -0.042 -2.045 0.310 RESID 181 (D): -1.730 0.093 -2.020 -0.193 -0.284 -0.253 RESID 182 (C): 1.884 0.292 0.347 -2.668 14.612 -0.363 RESID 183 (V): 3.591 -0.012 -1.121 0.474 1.233 1.780 RESID 184 (N): -2.509 -0.085 -0.707 0.311 0.515 0.247 RESID 185 (I): -2.814 -0.057 -0.069 -1.115 0.746 0.357 RESID 186 (T): 0.582 -0.158 -0.297 0.829 -0.639 0.262 RESID 187 (V): -1.657 -0.021 -0.677 0.112 -0.133 0.388 RESID 188 (K): 2.221 0.257 -0.047 -0.343 0.256 -0.142 RESID 199 (E): -1.596 0.846 0.549 0.483 1.016 0.094 RESID 200 (N): 0.156 0.119 0.112 0.382 -0.246 0.488 RESID 201 (F): 3.086 0.645 0.110 -0.770 -0.446 0.933 RESID 202 (T): -0.377 -0.118 -0.738 0.697 0.093 0.912 RESID 203 (E): -2.763 -0.060 1.256 0.370 -0.047 0.065 RESID 204 (T): 0.430 -0.378 -1.006 0.547 0.351 0.383 RESID 205 (D): -3.770 -0.204 -1.087 0.206 0.842 0.026 RESID 206 (I): 0.358 -0.290 -0.837 -0.794 -0.500 -0.169 RESID 207 (K): -1.227 -0.027 1.110 -0.366 -0.236 0.357 RESID 208 (I): -1.515 0.069 -0.146 -1.026 -0.144 0.293 RESID 209 (M): 0.752 0.114 -0.713 0.114 1.467 0.151 RESID 210 (E): -1.518 -0.268 -0.746 1.136 -0.394 0.869 RESID 211 (R): -3.650 0.153 0.116 -0.708 0.425 -0.158 RESID 212 (V): 0.263 -0.074 -0.437 -0.081 1.956 -0.394 RESID 213 (V): 0.142 0.056 -0.397 -0.010 0.126 1.478 RESID 214 (E): 0.109 -0.331 -1.346 1.056 -0.451 -0.552 RESID 215 (Q): -3.327 -0.069 0.350 0.229 -0.148 -1.269 RESID 216 (M): 0.679 -0.201 -0.119 2.960 2.567 0.416 RESID 217 (C): 0.161 0.301 -0.226 -3.307 15.524 1.147 RESID 218 (I): 6.087 -0.403 0.456 1.751 0.765 0.173 RESID 219 (T): 3.550 -0.007 0.029 0.376 -0.298 0.311 RESID 220 (Q): 2.618 -0.530 -0.569 0.118 -0.069 0.975 RESID 221 (Y): -1.745 -1.339 0.602 1.343 -1.250 0.922 RESID 222 (Q): 3.310 0.043 -0.166 0.539 -0.071 -0.382 RESID 223 (R): 1.756 -0.441 0.831 1.413 0.559 0.593 RESID 224 (E): -1.692 -0.191 0.448 -1.368 0.578 0.803 RESID 225 (S): -1.017 -0.242 -0.904 -1.422 -0.327 -0.313 RESID 226 (Q): 0.546 0.113 -0.983 -0.534 0.095 -0.152 RESID 227 (A): -1.437 0.024 -0.694 -0.656 0.172 0.123 RESID 228 (Y): -2.537 -0.169 -0.685 -0.933 0.096 -0.528 RESID 229 (Y): 0.429 0.457 -1.043 -2.044 -0.400 -0.833 RESID 230 (Q): 1.574 -0.125 -0.049 -0.393 -0.826 0.432 RESID 231 (R): -0.058 -0.077 1.178 0.678 0.073 -0.230 RESID 232 (G): -0.618 ----- 0.349 0.449 ----- -0.178 RESID 233 (A): 0.390 -0.593 -0.370 0.678 -0.901 0.035 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 119 Average Difference: 0.349 +/- 2.592 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 138 Average Difference: 0.054 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 119 Average Difference: -0.042 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 130 Average Difference: -0.043 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 2.224 ppm Count: 115 Average Difference: -0.145 +/- 2.229 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 119 Average Difference: -0.153 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 111.949 -1.439 RESID 93 (G): C 173.680 173.680 173.937 -0.257 RESID 93 (G): CA 45.150 45.150 44.413 0.737 RESID 93 (G): H 8.410 8.410 8.704 -0.294 RESID 94 (L): N 121.790 121.790 121.953 -0.163 RESID 94 (L): HA 4.360 4.360 4.470 -0.110 RESID 94 (L): C 177.120 177.120 176.628 0.492 RESID 94 (L): CA 54.970 54.970 54.745 0.225 RESID 94 (L): CB 42.380 42.380 43.840 -1.460 RESID 94 (L): H 8.100 8.100 8.255 -0.155 RESID 95 (V): N 123.550 123.550 123.082 0.468 RESID 95 (V): HA 4.380 4.380 4.473 -0.093 RESID 95 (V): CA 59.800 59.800 59.864 -0.064 RESID 95 (V): CB 32.550 32.550 32.639 -0.089 RESID 95 (V): H 8.200 8.200 8.424 -0.224 RESID 96 (P): HA 4.390 4.390 4.614 -0.224 RESID 96 (P): C 176.840 176.840 176.130 0.710 RESID 96 (P): CA 63.040 63.040 62.935 0.104 RESID 96 (P): CB 32.080 32.080 31.194 0.886 RESID 97 (R): N 122.000 122.000 123.942 -1.942 RESID 97 (R): HA 4.300 4.300 4.717 -0.417 RESID 97 (R): C 176.970 176.970 175.883 1.087 RESID 97 (R): CA 56.300 56.300 55.253 1.047 RESID 97 (R): CB 30.810 30.810 31.784 -0.974 RESID 97 (R): H 8.490 8.490 8.817 -0.327 RESID 98 (G): N 110.160 110.160 109.490 0.670 RESID 98 (G): C 173.990 173.990 173.398 0.592 RESID 98 (G): CA 45.140 45.140 44.741 0.399 RESID 98 (G): H 8.460 8.460 8.497 -0.037 RESID 99 (S): N 115.360 115.360 116.250 -0.890 RESID 99 (S): HA 4.420 4.420 4.853 -0.433 RESID 99 (S): C 174.380 174.380 173.610 0.770 RESID 99 (S): CA 58.240 58.240 57.801 0.439 RESID 99 (S): CB 63.840 63.840 64.570 -0.731 RESID 99 (S): H 8.220 8.220 8.192 0.028 RESID 100 (H): N 120.670 120.670 118.311 2.359 RESID 100 (H): HA 4.700 4.700 4.736 -0.036 RESID 100 (H): C 174.540 174.540 173.262 1.278 RESID 100 (H): CA 55.590 55.590 55.795 -0.205 RESID 100 (H): CB 29.370 29.370 30.050 -0.680 RESID 100 (H): H 8.580 8.580 8.062 0.518 RESID 101 (M): N 121.760 121.760 120.453 1.307 RESID 101 (M): HA 4.480 4.480 4.793 -0.313 RESID 101 (M): C 175.990 175.990 175.290 0.700 RESID 101 (M): CA 55.430 55.430 55.147 0.283 RESID 101 (M): CB 32.880 32.880 35.073 -2.193 RESID 101 (M): H 8.360 8.360 8.305 0.055 RESID 102 (S): N 117.190 117.190 118.141 -0.951 RESID 102 (S): HA 4.470 4.470 4.636 -0.166 RESID 102 (S): C 174.070 174.070 173.789 0.281 RESID 102 (S): CA 58.140 58.140 57.914 0.226 RESID 102 (S): CB 63.790 63.790 63.348 0.442 RESID 102 (S): H 8.400 8.400 8.548 -0.148 RESID 103 (N): N 121.100 121.100 118.535 2.565 RESID 103 (N): HA 4.710 4.710 4.740 -0.030 RESID 103 (N): C 174.720 174.720 174.260 0.460 RESID 103 (N): CA 53.020 53.020 52.478 0.542 RESID 103 (N): CB 38.900 38.900 39.340 -0.440 RESID 103 (N): H 8.460 8.460 7.778 0.682 RESID 104 (K): N 122.740 122.740 121.522 1.218 RESID 104 (K): HA 4.590 4.590 4.411 0.179 RESID 104 (K): CA 54.190 54.190 55.017 -0.827 RESID 104 (K): CB 32.540 32.540 32.160 0.380 RESID 104 (K): H 8.270 8.270 8.587 -0.317 RESID 105 (P): HA 4.450 4.450 4.329 0.121 RESID 105 (P): C 176.860 176.860 176.956 -0.096 RESID 105 (P): CA 63.010 63.010 63.876 -0.866 RESID 105 (P): CB 32.130 32.130 32.389 -0.259 RESID 106 (S): N 116.950 116.950 114.616 2.334 RESID 106 (S): HA 4.440 4.440 4.538 -0.098 RESID 106 (S): C 174.080 174.080 173.461 0.619 RESID 106 (S): CA 58.060 58.060 57.894 0.166 RESID 106 (S): CB 63.990 63.990 63.656 0.335 RESID 106 (S): H 8.460 8.460 7.876 0.584 RESID 107 (K): N 124.140 124.140 125.526 -1.386 RESID 107 (K): HA 4.610 4.610 4.708 -0.098 RESID 107 (K): CA 54.190 54.190 53.480 0.710 RESID 107 (K): CB 32.590 32.590 31.381 1.209 RESID 107 (K): H 8.350 8.350 8.287 0.063 RESID 108 (P): HA 4.410 4.410 4.440 -0.030 RESID 108 (P): C 176.770 176.770 176.405 0.365 RESID 108 (P): CA 62.960 62.960 62.991 -0.031 RESID 108 (P): CB 32.180 32.180 32.235 -0.055 RESID 109 (K): N 121.980 121.980 123.503 -1.523 RESID 109 (K): HA 4.330 4.330 4.612 -0.282 RESID 109 (K): C 176.780 176.780 176.192 0.588 RESID 109 (K): CA 56.350 56.350 55.157 1.193 RESID 109 (K): CB 32.940 32.940 33.868 -0.928 RESID 109 (K): H 8.520 8.520 8.323 0.197 RESID 110 (T): N 115.200 115.200 118.158 -2.958 RESID 110 (T): HA 4.330 4.330 4.361 -0.031 RESID 110 (T): C 173.910 173.910 175.003 -1.093 RESID 110 (T): CA 61.620 61.620 62.164 -0.544 RESID 110 (T): CB 69.940 69.940 68.949 0.991 RESID 110 (T): H 8.140 8.140 8.605 -0.465 RESID 111 (N): N 121.260 121.260 124.810 -3.550 RESID 111 (N): HA 4.710 4.710 4.887 -0.177 RESID 111 (N): C 174.990 174.990 174.398 0.592 RESID 111 (N): CA 53.050 53.050 53.261 -0.211 RESID 111 (N): CB 38.680 38.680 38.633 0.047 RESID 111 (N): H 8.550 8.550 8.845 -0.295 RESID 112 (M): N 121.220 121.220 121.495 -0.275 RESID 112 (M): HA 4.430 4.430 4.445 -0.015 RESID 112 (M): C 175.960 175.960 174.471 1.489 RESID 112 (M): CA 55.430 55.430 55.910 -0.480 RESID 112 (M): CB 32.810 32.810 34.154 -1.344 RESID 112 (M): H 8.340 8.340 8.112 0.228 RESID 113 (K): N 122.300 122.300 126.006 -3.706 RESID 113 (K): HA 4.240 4.240 4.777 -0.537 RESID 113 (K): C 176.120 176.120 175.035 1.085 RESID 113 (K): CA 56.350 56.350 56.943 -0.593 RESID 113 (K): CB 33.020 33.020 33.249 -0.229 RESID 113 (K): H 8.310 8.310 8.447 -0.137 RESID 114 (H): N 120.480 120.480 122.258 -1.778 RESID 114 (H): HA 4.680 4.680 4.582 0.098 RESID 114 (H): C 174.320 174.320 173.808 0.512 RESID 114 (H): CA 55.400 55.400 55.865 -0.465 RESID 114 (H): CB 29.420 29.420 30.821 -1.401 RESID 114 (H): H 8.500 8.500 8.580 -0.080 RESID 115 (V): N 122.560 122.560 122.956 -0.396 RESID 115 (V): HA 4.090 4.090 4.092 -0.002 RESID 115 (V): C 175.460 175.460 175.121 0.339 RESID 115 (V): CA 61.980 61.980 63.197 -1.217 RESID 115 (V): CB 32.860 32.860 32.141 0.719 RESID 115 (V): H 8.160 8.160 8.228 -0.068 RESID 116 (A): N 128.130 128.130 128.621 -0.491 RESID 116 (A): HA 4.290 4.290 4.404 -0.114 RESID 116 (A): C 178.010 178.010 176.580 1.430 RESID 116 (A): CA 52.590 52.590 52.057 0.533 RESID 116 (A): CB 19.220 19.220 20.302 -1.082 RESID 116 (A): H 8.460 8.460 8.213 0.247 RESID 117 (G): N 108.640 108.640 109.153 -0.513 RESID 117 (G): C 173.850 173.850 174.256 -0.406 RESID 117 (G): CA 45.120 45.120 45.696 -0.576 RESID 117 (G): H 8.380 8.380 9.506 -1.126 RESID 118 (A): N 123.750 123.750 122.128 1.622 RESID 118 (A): HA 4.280 4.280 5.301 -1.021 RESID 118 (A): C 177.620 177.620 176.206 1.414 RESID 118 (A): CA 52.460 52.460 52.094 0.366 RESID 118 (A): CB 19.280 19.280 20.574 -1.294 RESID 118 (A): H 8.140 8.140 9.623 -1.483 RESID 119 (A): N 123.160 123.160 124.109 -0.949 RESID 119 (A): HA 4.280 4.280 4.539 -0.259 RESID 119 (A): C 177.550 177.550 175.928 1.622 RESID 119 (A): CA 52.430 52.430 52.151 0.279 RESID 119 (A): CB 19.050 19.050 20.055 -1.005 RESID 119 (A): H 8.290 8.290 8.382 -0.092 RESID 120 (A): N 123.190 123.190 125.001 -1.811 RESID 120 (A): HA 4.270 4.270 4.769 -0.499 RESID 120 (A): C 177.490 177.490 176.117 1.373 RESID 120 (A): CA 52.340 52.340 52.893 -0.553 RESID 120 (A): CB 19.140 19.140 19.824 -0.684 RESID 120 (A): H 8.190 8.190 8.460 -0.270 RESID 121 (A): N 123.140 123.140 124.367 -1.227 RESID 121 (A): HA 4.270 4.270 4.568 -0.298 RESID 121 (A): C 178.170 178.170 176.315 1.855 RESID 121 (A): CA 52.630 52.630 52.261 0.369 RESID 121 (A): CB 19.050 19.050 19.968 -0.918 RESID 121 (A): H 8.220 8.220 8.383 -0.163 RESID 122 (G): N 107.870 107.870 108.654 -0.784 RESID 122 (G): C 173.660 173.660 174.031 -0.371 RESID 122 (G): CA 45.130 45.130 45.370 -0.240 RESID 122 (G): H 8.290 8.290 10.415 -2.125 RESID 123 (A): N 123.440 123.440 126.261 -2.821 RESID 123 (A): HA 4.340 4.340 5.133 -0.793 RESID 123 (A): C 177.530 177.530 177.044 0.486 RESID 123 (A): CA 52.300 52.300 51.378 0.922 RESID 123 (A): CB 19.440 19.440 21.367 -1.927 RESID 123 (A): H 8.050 8.050 9.321 -1.271 RESID 124 (V): N 119.580 119.580 121.442 -1.862 RESID 124 (V): HA 4.110 4.110 4.052 0.058 RESID 124 (V): C 176.310 176.310 174.896 1.414 RESID 124 (V): CA 62.180 62.180 62.771 -0.591 RESID 124 (V): CB 32.740 32.740 32.402 0.338 RESID 124 (V): H 8.120 8.120 8.161 -0.041 RESID 125 (V): N 124.550 124.550 126.123 -1.573 RESID 125 (V): HA 4.090 4.090 4.427 -0.337 RESID 125 (V): C 176.620 176.620 175.165 1.455 RESID 125 (V): CA 62.410 62.410 62.381 0.029 RESID 125 (V): CB 32.650 32.650 33.247 -0.597 RESID 125 (V): H 8.260 8.260 8.286 -0.026 RESID 126 (G): N 113.040 113.040 115.441 -2.401 RESID 126 (G): C 174.620 174.620 174.111 0.509 RESID 126 (G): CA 45.260 45.260 45.238 0.022 RESID 126 (G): H 8.550 8.550 8.502 0.048 RESID 127 (G): N 108.320 108.320 108.459 -0.139 RESID 127 (G): C 174.310 174.310 174.816 -0.506 RESID 127 (G): CA 45.290 45.290 45.278 0.012 RESID 127 (G): H 8.240 8.240 8.293 -0.053 RESID 128 (L): N 121.600 121.600 121.825 -0.225 RESID 128 (L): HA 4.330 4.330 4.813 -0.483 RESID 128 (L): C 177.960 177.960 177.842 0.118 RESID 128 (L): CA 55.000 55.000 55.528 -0.528 RESID 128 (L): CB 42.370 42.370 42.605 -0.235 RESID 128 (L): H 8.220 8.220 8.251 -0.031 RESID 129 (G): N 109.570 109.570 107.837 1.733 RESID 129 (G): C 174.680 174.680 174.663 0.017 RESID 129 (G): CA 46.070 46.070 45.462 0.608 RESID 129 (G): H 8.490 8.490 8.489 0.001 RESID 130 (G): N 108.930 108.930 106.750 2.180 RESID 130 (G): C 173.790 173.790 174.425 -0.635 RESID 130 (G): CA 45.090 45.090 45.112 -0.022 RESID 130 (G): H 8.310 8.310 8.382 -0.072 RESID 131 (Y): N 117.690 117.690 119.638 -1.948 RESID 131 (Y): HA 4.460 4.460 4.665 -0.205 RESID 131 (Y): C 175.500 175.500 175.155 0.345 RESID 131 (Y): CA 57.990 57.990 57.095 0.895 RESID 131 (Y): CB 39.980 39.980 39.668 0.312 RESID 131 (Y): H 7.770 7.770 7.915 -0.145 RESID 132 (M): N 120.920 120.920 122.372 -1.452 RESID 132 (M): HA 4.520 4.520 4.617 -0.097 RESID 132 (M): C 172.910 172.910 174.411 -1.501 RESID 132 (M): CA 53.730 53.730 54.620 -0.890 RESID 132 (M): CB 34.590 34.590 32.622 1.968 RESID 132 (M): H 9.060 9.060 8.303 0.757 RESID 133 (L): N 121.230 121.230 128.399 -7.169 RESID 133 (L): HA 4.490 4.490 4.811 -0.321 RESID 133 (L): C 178.220 178.220 176.470 1.750 RESID 133 (L): CA 53.370 53.370 54.270 -0.900 RESID 133 (L): CB 43.570 43.570 43.085 0.485 RESID 133 (L): H 8.070 8.070 8.203 -0.133 RESID 134 (G): N 114.740 114.740 114.468 0.272 RESID 134 (G): C 172.560 172.560 174.096 -1.536 RESID 134 (G): CA 44.970 44.970 44.825 0.145 RESID 134 (G): H 9.330 9.330 8.496 0.834 RESID 135 (S): N 112.910 112.910 114.742 -1.832 RESID 135 (S): HA 4.470 4.470 4.537 -0.067 RESID 135 (S): C 175.420 175.420 173.119 2.301 RESID 135 (S): CA 58.410 58.410 57.229 1.181 RESID 135 (S): CB 63.990 63.990 65.298 -1.308 RESID 135 (S): H 8.320 8.320 7.968 0.352 RESID 136 (V): N 121.940 121.940 122.529 -0.589 RESID 136 (V): HA 4.060 4.060 3.860 0.200 RESID 136 (V): C 175.950 175.950 175.885 0.065 RESID 136 (V): CA 63.900 63.900 63.789 0.111 RESID 136 (V): CB 32.160 32.160 31.247 0.913 RESID 136 (V): H 8.490 8.490 8.456 0.034 RESID 137 (M): N 125.490 125.490 128.294 -2.804 RESID 137 (M): HA 4.800 4.800 4.689 0.111 RESID 137 (M): C 175.290 175.290 175.987 -0.697 RESID 137 (M): CA 53.640 53.640 54.634 -0.994 RESID 137 (M): CB 36.990 36.990 33.888 3.102 RESID 137 (M): H 8.840 8.840 8.272 0.568 RESID 138 (S): N 116.140 116.140 116.278 -0.138 RESID 138 (S): HA 4.330 4.330 4.489 -0.159 RESID 138 (S): C 174.340 174.340 173.904 0.436 RESID 138 (S): CA 58.700 58.700 58.307 0.393 RESID 138 (S): CB 63.090 63.090 63.669 -0.579 RESID 138 (S): H 8.410 8.410 8.191 0.219 RESID 139 (R): N 125.960 125.960 123.196 2.764 RESID 139 (R): HA 4.420 4.420 4.236 0.184 RESID 139 (R): CA 54.950 54.950 55.613 -0.663 RESID 139 (R): H 8.630 8.630 8.459 0.171 RESID 140 (P): HA 4.370 4.370 4.499 -0.129 RESID 140 (P): C 176.060 176.060 175.831 0.229 RESID 140 (P): CA 62.450 62.450 62.749 -0.299 RESID 140 (P): CB 32.250 32.250 32.395 -0.145 RESID 141 (L): N 125.110 125.110 119.357 5.753 RESID 141 (L): HA 4.570 4.570 4.910 -0.340 RESID 141 (L): C 175.950 175.950 176.008 -0.058 RESID 141 (L): CA 54.370 54.370 53.673 0.696 RESID 141 (L): CB 40.290 40.290 43.747 -3.457 RESID 141 (L): H 8.660 8.660 7.949 0.711 RESID 142 (I): N 122.550 122.550 118.231 4.319 RESID 142 (I): HA 3.960 3.960 4.071 -0.111 RESID 142 (I): C 173.690 173.690 174.390 -0.700 RESID 142 (I): CA 59.170 59.170 60.094 -0.924 RESID 142 (I): CB 39.730 39.730 40.887 -1.157 RESID 142 (I): H 7.080 7.080 7.908 -0.828 RESID 143 (H): N 122.200 122.200 123.203 -1.003 RESID 143 (H): HA 4.900 4.900 4.615 0.285 RESID 143 (H): C 174.570 174.570 174.793 -0.223 RESID 143 (H): CA 54.120 54.120 55.318 -1.198 RESID 143 (H): CB 29.190 29.190 28.777 0.413 RESID 143 (H): H 8.320 8.320 8.308 0.012 RESID 144 (F): N 125.520 125.520 122.813 2.707 RESID 144 (F): HA 4.190 4.190 4.367 -0.177 RESID 144 (F): C 176.970 176.970 177.275 -0.305 RESID 144 (F): CA 59.940 59.940 58.590 1.350 RESID 144 (F): CB 40.040 40.040 39.126 0.914 RESID 144 (F): H 10.200 10.200 8.431 1.769 RESID 145 (G): N 108.640 108.640 106.830 1.810 RESID 145 (G): C 173.200 173.200 174.104 -0.904 RESID 145 (G): CA 45.660 45.660 44.785 0.875 RESID 145 (G): H 9.010 9.010 8.514 0.496 RESID 146 (N): N 114.690 114.690 119.624 -4.934 RESID 146 (N): HA 4.860 4.860 5.100 -0.240 RESID 146 (N): C 174.220 174.220 175.244 -1.024 RESID 146 (N): CA 52.540 52.540 51.903 0.637 RESID 146 (N): CB 41.480 41.480 39.935 1.545 RESID 146 (N): H 7.290 7.290 8.062 -0.772 RESID 147 (D): N 123.680 123.680 126.551 -2.871 RESID 147 (D): HA 4.420 4.420 4.465 -0.045 RESID 147 (D): C 177.620 177.620 177.895 -0.275 RESID 147 (D): CA 57.750 57.750 57.320 0.430 RESID 147 (D): CB 41.050 41.050 40.796 0.254 RESID 147 (D): H 8.970 8.970 9.010 -0.040 RESID 148 (Y): N 119.920 119.920 120.854 -0.934 RESID 148 (Y): HA 4.210 4.210 4.282 -0.072 RESID 148 (Y): C 177.990 177.990 177.204 0.786 RESID 148 (Y): CA 61.630 61.630 60.956 0.674 RESID 148 (Y): CB 37.570 37.570 38.352 -0.783 RESID 148 (Y): H 8.350 8.350 7.759 0.591 RESID 149 (E): N 119.510 119.510 117.625 1.885 RESID 149 (E): HA 3.520 3.520 3.330 0.190 RESID 149 (E): C 177.750 177.750 179.015 -1.265 RESID 149 (E): CA 59.780 59.780 59.368 0.412 RESID 149 (E): CB 29.370 29.370 28.547 0.823 RESID 149 (E): H 8.240 8.240 8.508 -0.268 RESID 150 (D): N 117.840 117.840 120.544 -2.704 RESID 150 (D): HA 4.650 4.650 4.897 -0.247 RESID 150 (D): C 178.970 178.970 178.538 0.432 RESID 150 (D): CA 58.630 58.630 57.403 1.227 RESID 150 (D): CB 41.040 41.040 41.039 0.000 RESID 150 (D): H 7.980 7.980 8.319 -0.339 RESID 151 (R): N 119.690 119.690 119.072 0.618 RESID 151 (R): HA 3.980 3.980 4.181 -0.201 RESID 151 (R): C 177.590 177.590 178.983 -1.393 RESID 151 (R): CA 59.510 59.510 59.002 0.508 RESID 151 (R): CB 29.870 29.870 30.607 -0.737 RESID 151 (R): H 8.110 8.110 8.230 -0.120 RESID 152 (Y): N 121.040 121.040 122.196 -1.156 RESID 152 (Y): HA 3.850 3.850 4.205 -0.355 RESID 152 (Y): C 179.570 179.570 177.316 2.254 RESID 152 (Y): CA 61.980 61.980 61.169 0.811 RESID 152 (Y): CB 38.480 38.480 38.381 0.099 RESID 152 (Y): H 8.420 8.420 8.396 0.024 RESID 153 (Y): N 119.300 119.300 120.198 -0.898 RESID 153 (Y): HA 4.260 4.260 4.290 -0.030 RESID 153 (Y): C 176.530 176.530 177.693 -1.163 RESID 153 (Y): CA 61.260 61.260 61.282 -0.022 RESID 153 (Y): CB 38.490 38.490 38.573 -0.083 RESID 153 (Y): H 8.820 8.820 8.093 0.727 RESID 154 (R): N 116.710 116.710 118.126 -1.416 RESID 154 (R): HA 3.710 3.710 3.788 -0.078 RESID 154 (R): C 179.210 179.210 178.421 0.789 RESID 154 (R): CA 59.760 59.760 58.829 0.931 RESID 154 (R): CB 29.640 29.640 30.300 -0.660 RESID 154 (R): H 7.700 7.700 7.732 -0.032 RESID 155 (E): N 115.840 115.840 117.510 -1.670 RESID 155 (E): HA 4.080 4.080 4.235 -0.155 RESID 155 (E): C 177.470 177.470 177.582 -0.112 RESID 155 (E): CA 57.960 57.960 58.442 -0.482 RESID 155 (E): CB 29.970 29.970 29.898 0.072 RESID 155 (E): H 8.050 8.050 7.649 0.401 RESID 156 (N): N 115.060 115.060 116.054 -0.994 RESID 156 (N): HA 4.610 4.610 4.695 -0.085 RESID 156 (N): C 174.980 174.980 175.543 -0.563 RESID 156 (N): CA 54.290 54.290 53.094 1.196 RESID 156 (N): CB 40.820 40.820 38.931 1.889 RESID 156 (N): H 7.540 7.540 7.876 -0.336 RESID 157 (M): N 119.300 119.300 118.412 0.888 RESID 157 (M): HA 3.600 3.600 4.419 -0.819 RESID 157 (M): C 176.300 176.300 177.258 -0.958 RESID 157 (M): CA 59.740 59.740 58.625 1.115 RESID 157 (M): CB 32.290 32.290 32.252 0.038 RESID 157 (M): H 7.550 7.550 7.280 0.270 RESID 158 (Y): N 114.090 114.090 117.012 -2.922 RESID 158 (Y): HA 4.210 4.210 4.258 -0.048 RESID 158 (Y): C 175.940 175.940 176.058 -0.118 RESID 158 (Y): CA 59.100 59.100 59.123 -0.023 RESID 158 (Y): CB 36.470 36.470 37.557 -1.087 RESID 158 (Y): H 7.620 7.620 8.228 -0.608 RESID 159 (R): N 118.560 118.560 117.965 0.595 RESID 159 (R): HA 4.050 4.050 3.932 0.118 RESID 159 (R): C 176.560 176.560 175.337 1.223 RESID 159 (R): CA 56.220 56.220 55.292 0.928 RESID 159 (R): CB 30.520 30.520 29.005 1.515 RESID 159 (R): H 7.480 7.480 6.602 0.878 RESID 160 (Y): N 120.140 120.140 119.409 0.731 RESID 160 (Y): HA 5.060 5.060 4.638 0.422 RESID 160 (Y): CA 54.140 54.140 54.491 -0.351 RESID 160 (Y): CB 35.900 35.900 39.671 -3.771 RESID 160 (Y): H 7.400 7.400 7.210 0.190 RESID 161 (P): HA 4.650 4.650 4.627 0.023 RESID 161 (P): C 175.530 175.530 175.944 -0.414 RESID 161 (P): CA 63.670 63.670 62.620 1.050 RESID 161 (P): CB 32.920 32.920 33.283 -0.363 RESID 162 (N): N 115.570 115.570 115.486 0.084 RESID 162 (N): HA 4.740 4.740 4.666 0.074 RESID 162 (N): C 172.810 172.810 175.060 -2.250 RESID 162 (N): CA 51.610 51.610 53.756 -2.146 RESID 162 (N): CB 37.810 37.810 38.647 -0.836 RESID 162 (N): H 8.480 8.480 8.647 -0.167 RESID 163 (Q): N 113.330 113.330 117.326 -3.996 RESID 163 (Q): HA 4.500 4.500 4.850 -0.350 RESID 163 (Q): C 174.750 174.750 174.754 -0.004 RESID 163 (Q): CA 54.150 54.150 54.024 0.126 RESID 163 (Q): CB 33.940 33.940 32.167 1.773 RESID 163 (Q): H 7.310 7.310 7.592 -0.282 RESID 164 (V): N 112.180 112.180 113.113 -0.933 RESID 164 (V): HA 4.870 4.870 4.460 0.410 RESID 164 (V): C 173.940 173.940 173.784 0.156 RESID 164 (V): CA 58.590 58.590 60.513 -1.923 RESID 164 (V): CB 33.750 33.750 34.581 -0.831 RESID 164 (V): H 8.550 8.550 7.989 0.561 RESID 165 (Y): N 120.850 120.850 122.592 -1.742 RESID 165 (Y): HA 5.570 5.570 4.911 0.659 RESID 165 (Y): C 174.570 174.570 175.058 -0.488 RESID 165 (Y): CA 57.020 57.020 57.380 -0.360 RESID 165 (Y): CB 41.700 41.700 39.406 2.294 RESID 165 (Y): H 8.240 8.240 8.163 0.077 RESID 166 (Y): N 111.060 111.060 117.989 -6.929 RESID 166 (Y): HA 4.780 4.780 5.199 -0.419 RESID 166 (Y): CA 55.860 55.860 55.336 0.524 RESID 166 (Y): CB 40.310 40.310 40.838 -0.528 RESID 166 (Y): H 8.570 8.570 8.125 0.445 RESID 167 (R): HA 4.610 4.610 4.637 -0.027 RESID 167 (R): CA 53.390 53.390 53.631 -0.241 RESID 167 (R): CB 29.880 29.880 30.140 -0.260 RESID 168 (P): HA 4.590 4.590 4.193 0.397 RESID 168 (P): C 178.080 178.080 177.007 1.073 RESID 168 (P): CA 63.450 63.450 62.207 1.243 RESID 168 (P): CB 32.590 32.590 32.472 0.118 RESID 169 (V): N 119.390 119.390 120.067 -0.677 RESID 169 (V): HA 4.260 4.260 3.413 0.847 RESID 169 (V): CA 64.950 64.950 63.205 1.745 RESID 169 (V): CB 32.420 32.420 31.949 0.471 RESID 169 (V): H 8.620 8.620 8.050 0.570 RESID 170 (D): C 173.380 173.380 175.495 -2.115 RESID 170 (D): CA 53.170 53.170 53.970 -0.800 RESID 170 (D): CB 38.660 38.660 39.874 -1.214 RESID 171 (Q): N 120.230 120.230 117.849 2.381 RESID 171 (Q): HA 4.440 4.440 4.177 0.263 RESID 171 (Q): CA 53.480 53.480 56.489 -3.009 RESID 171 (Q): H 7.940 7.940 7.628 0.312 RESID 173 (S): HA 4.580 4.580 4.552 0.028 RESID 173 (S): CA 59.150 59.150 58.242 0.908 RESID 173 (S): CB 64.020 64.020 63.934 0.086 RESID 174 (N): HA 4.720 4.720 4.599 0.121 RESID 174 (N): C 173.900 173.900 175.872 -1.972 RESID 174 (N): CA 52.270 52.270 53.636 -1.367 RESID 174 (N): CB 40.220 40.220 39.593 0.627 RESID 175 (Q): N 119.830 119.830 122.621 -2.791 RESID 175 (Q): C 176.830 176.830 177.276 -0.446 RESID 175 (Q): CA 59.030 59.030 59.026 0.004 RESID 175 (Q): H 8.620 8.620 8.854 -0.234 RESID 176 (N): N 117.150 117.150 117.678 -0.528 RESID 176 (N): HA 4.210 4.210 4.230 -0.020 RESID 176 (N): C 177.870 177.870 176.905 0.965 RESID 176 (N): CA 56.490 56.490 56.503 -0.013 RESID 176 (N): CB 37.680 37.680 38.121 -0.441 RESID 176 (N): H 8.400 8.400 8.675 -0.275 RESID 177 (N): N 118.450 118.450 117.848 0.602 RESID 177 (N): HA 4.550 4.550 4.455 0.095 RESID 177 (N): CA 56.000 56.000 56.175 -0.175 RESID 177 (N): CB 38.030 38.030 38.215 -0.185 RESID 177 (N): H 8.590 8.590 7.572 1.018 RESID 178 (F): C 177.640 177.640 177.236 0.404 RESID 178 (F): CA 60.890 60.890 60.316 0.574 RESID 179 (V): N 120.360 120.360 120.270 0.090 RESID 179 (V): HA 3.440 3.440 3.337 0.103 RESID 179 (V): C 176.790 176.790 177.659 -0.869 RESID 179 (V): CA 67.570 67.570 65.696 1.874 RESID 179 (V): CB 31.950 31.950 30.188 1.762 RESID 179 (V): H 8.900 8.900 7.954 0.946 RESID 180 (H): N 116.660 116.660 118.298 -1.638 RESID 180 (H): HA 4.300 4.300 4.262 0.038 RESID 180 (H): C 176.980 176.980 177.040 -0.060 RESID 180 (H): CA 59.300 59.300 59.503 -0.203 RESID 180 (H): CB 28.350 28.350 30.458 -2.108 RESID 180 (H): H 8.370 8.370 7.947 0.423 RESID 181 (D): N 118.500 118.500 120.173 -1.673 RESID 181 (D): HA 4.540 4.540 4.542 -0.002 RESID 181 (D): C 176.030 176.030 178.222 -2.192 RESID 181 (D): CA 57.230 57.230 57.255 -0.025 RESID 181 (D): CB 40.980 40.980 41.037 -0.057 RESID 181 (D): H 7.530 7.530 7.778 -0.248 RESID 182 (C): N 119.410 119.410 118.080 1.330 RESID 182 (C): HA 4.670 4.670 4.470 0.200 RESID 182 (C): C 177.170 177.170 177.078 0.092 RESID 182 (C): CA 58.660 58.660 61.439 -2.779 RESID 182 (C): CB 40.730 40.730 26.274 14.456 RESID 182 (C): H 8.030 8.030 8.377 -0.347 RESID 183 (V): N 124.440 124.440 121.471 2.969 RESID 183 (V): HA 3.610 3.610 3.564 0.046 RESID 183 (V): C 176.980 176.980 177.840 -0.860 RESID 183 (V): CA 66.470 66.470 66.147 0.323 RESID 183 (V): CB 31.920 31.920 31.216 0.704 RESID 183 (V): H 9.150 9.150 7.355 1.795 RESID 184 (N): N 115.940 115.940 117.331 -1.391 RESID 184 (N): HA 4.280 4.280 4.376 -0.096 RESID 184 (N): C 177.630 177.630 177.482 0.148 RESID 184 (N): CA 56.550 56.550 56.197 0.353 RESID 184 (N): CB 38.820 38.820 38.594 0.225 RESID 184 (N): H 7.640 7.640 7.450 0.190 RESID 185 (I): N 116.240 116.240 120.569 -4.329 RESID 185 (I): HA 3.790 3.790 3.848 -0.058 RESID 185 (I): C 177.450 177.450 177.578 -0.128 RESID 185 (I): CA 61.530 61.530 63.291 -1.760 RESID 185 (I): CB 37.060 37.060 36.646 0.414 RESID 185 (I): H 8.310 8.310 7.862 0.448 RESID 186 (T): N 117.950 117.950 116.919 1.031 RESID 186 (T): HA 4.010 4.010 4.154 -0.144 RESID 186 (T): C 177.170 177.170 176.768 0.402 RESID 186 (T): CA 68.360 68.360 66.337 2.023 RESID 186 (T): CB 68.220 68.220 68.697 -0.477 RESID 186 (T): H 7.980 7.980 8.134 -0.154 RESID 187 (V): N 118.820 118.820 118.496 0.324 RESID 187 (V): HA 3.770 3.770 3.973 -0.203 RESID 187 (V): C 177.150 177.150 177.919 -0.769 RESID 187 (V): CA 66.040 66.040 65.640 0.400 RESID 187 (V): CB 31.310 31.310 31.545 -0.235 RESID 187 (V): H 8.510 8.510 7.981 0.529 RESID 188 (K): N 120.040 120.040 118.289 1.751 RESID 188 (K): HA 4.240 4.240 4.065 0.175 RESID 188 (K): C 176.870 176.870 177.077 -0.207 RESID 188 (K): CA 57.250 57.250 57.686 -0.436 RESID 188 (K): CB 32.550 32.550 32.307 0.243 RESID 188 (K): H 7.400 7.400 7.283 0.117 RESID 199 (E): N 120.200 120.200 121.790 -1.590 RESID 199 (E): HA 4.320 4.320 3.486 0.834 RESID 199 (E): C 175.350 175.350 174.944 0.406 RESID 199 (E): CA 56.160 56.160 55.380 0.780 RESID 199 (E): CB 30.890 30.890 30.302 0.588 RESID 199 (E): H 8.210 8.210 8.120 0.090 RESID 200 (N): N 116.110 116.110 115.919 0.191 RESID 200 (N): HA 4.490 4.490 4.286 0.204 RESID 200 (N): C 174.550 174.550 174.280 0.270 RESID 200 (N): CA 53.650 53.650 53.579 0.071 RESID 200 (N): CB 37.650 37.650 37.650 -0.000 RESID 200 (N): H 8.550 8.550 8.098 0.452 RESID 201 (F): N 118.760 118.760 115.976 2.784 RESID 201 (F): HA 5.250 5.250 4.571 0.679 RESID 201 (F): C 176.890 176.890 176.852 0.038 RESID 201 (F): CA 56.260 56.260 56.900 -0.640 RESID 201 (F): CB 39.450 39.450 39.893 -0.443 RESID 201 (F): H 8.070 8.070 7.237 0.833 RESID 202 (T): N 114.850 114.850 113.516 1.334 RESID 202 (T): HA 4.580 4.580 4.628 -0.048 RESID 202 (T): C 175.130 175.130 175.610 -0.480 RESID 202 (T): CA 60.520 60.520 61.047 -0.527 RESID 202 (T): CB 71.820 71.820 70.866 0.954 RESID 202 (T): H 9.400 9.400 8.355 1.045 RESID 203 (E): N 119.840 119.840 119.278 0.562 RESID 203 (E): HA 4.040 4.040 4.077 -0.037 RESID 203 (E): C 178.710 178.710 178.226 0.484 RESID 203 (E): CA 59.770 59.770 59.420 0.350 RESID 203 (E): CB 29.200 29.200 29.235 -0.035 RESID 203 (E): H 9.020 9.020 8.850 0.170 RESID 204 (T): N 115.470 115.470 112.812 2.658 RESID 204 (T): HA 3.810 3.810 4.227 -0.417 RESID 204 (T): C 175.160 175.160 176.134 -0.974 RESID 204 (T): CA 66.190 66.190 64.927 1.263 RESID 204 (T): CB 68.840 68.840 68.777 0.063 RESID 204 (T): H 7.940 7.940 8.085 -0.145 RESID 205 (D): N 119.510 119.510 122.648 -3.138 RESID 205 (D): HA 4.480 4.480 4.601 -0.121 RESID 205 (D): C 177.520 177.520 178.544 -1.024 RESID 205 (D): CA 57.500 57.500 57.322 0.178 RESID 205 (D): CB 41.510 41.510 40.662 0.848 RESID 205 (D): H 7.560 7.560 7.732 -0.172 RESID 206 (I): N 119.500 119.500 119.162 0.338 RESID 206 (I): HA 3.460 3.460 3.763 -0.303 RESID 206 (I): C 177.090 177.090 177.874 -0.784 RESID 206 (I): CA 64.570 64.570 65.236 -0.666 RESID 206 (I): CB 37.290 37.290 37.839 -0.549 RESID 206 (I): H 8.160 8.160 7.739 0.421 RESID 207 (K): N 119.160 119.160 120.810 -1.650 RESID 207 (K): HA 4.050 4.050 4.049 0.001 RESID 207 (K): C 179.780 179.780 178.518 1.262 RESID 207 (K): CA 59.090 59.090 59.383 -0.293 RESID 207 (K): CB 32.180 32.180 32.523 -0.343 RESID 207 (K): H 7.670 7.670 7.516 0.154 RESID 208 (I): N 119.070 119.070 118.837 0.233 RESID 208 (I): HA 3.760 3.760 3.751 0.009 RESID 208 (I): C 177.870 177.870 177.807 0.063 RESID 208 (I): CA 63.980 63.980 64.665 -0.685 RESID 208 (I): CB 37.780 37.780 37.782 -0.002 RESID 208 (I): H 7.690 7.690 7.316 0.374 RESID 209 (M): N 118.890 118.890 119.911 -1.021 RESID 209 (M): HA 3.760 3.760 3.775 -0.014 RESID 209 (M): C 177.920 177.920 177.756 0.164 RESID 209 (M): CA 59.020 59.020 57.924 1.096 RESID 209 (M): CB 32.990 32.990 31.982 1.008 RESID 209 (M): H 8.850 8.850 8.477 0.373 RESID 210 (E): N 117.940 117.940 119.388 -1.448 RESID 210 (E): HA 3.670 3.670 3.960 -0.290 RESID 210 (E): C 178.230 178.230 179.108 -0.878 RESID 210 (E): CA 60.740 60.740 59.327 1.413 RESID 210 (E): CB 28.930 28.930 29.418 -0.488 RESID 210 (E): H 8.540 8.540 7.764 0.776 RESID 211 (R): N 116.430 116.430 120.059 -3.629 RESID 211 (R): HA 4.200 4.200 4.104 0.096 RESID 211 (R): C 179.080 179.080 178.675 0.405 RESID 211 (R): CA 58.390 58.390 59.066 -0.676 RESID 211 (R): CB 30.430 30.430 30.130 0.300 RESID 211 (R): H 7.240 7.240 7.584 -0.344 RESID 212 (V): N 120.190 120.190 119.975 0.215 RESID 212 (V): HA 3.470 3.470 3.516 -0.046 RESID 212 (V): C 177.760 177.760 177.052 0.708 RESID 212 (V): CA 66.300 66.300 65.997 0.303 RESID 212 (V): CB 32.790 32.790 31.670 1.120 RESID 212 (V): H 8.050 8.050 8.009 0.041 RESID 213 (V): N 119.080 119.080 118.458 0.622 RESID 213 (V): HA 3.680 3.680 3.622 0.058 RESID 213 (V): C 177.530 177.530 177.730 -0.200 RESID 213 (V): CA 65.980 65.980 66.404 -0.424 RESID 213 (V): CB 31.040 31.040 31.203 -0.163 RESID 213 (V): H 9.200 9.200 7.420 1.780 RESID 214 (E): N 120.860 120.860 120.627 0.233 RESID 214 (E): HA 3.550 3.550 3.968 -0.418 RESID 214 (E): C 177.540 177.540 178.811 -1.271 RESID 214 (E): CA 60.980 60.980 59.450 1.530 RESID 214 (E): CB 29.190 29.190 29.642 -0.452 RESID 214 (E): H 7.880 7.880 7.849 0.031 RESID 215 (Q): N 114.450 114.450 118.087 -3.637 RESID 215 (Q): HA 3.960 3.960 4.101 -0.141 RESID 215 (Q): C 178.900 178.900 178.362 0.538 RESID 215 (Q): CA 58.610 58.610 58.203 0.407 RESID 215 (Q): CB 27.690 27.690 28.003 -0.313 RESID 215 (Q): H 7.060 7.060 8.476 -1.417 RESID 216 (M): N 119.440 119.440 118.813 0.627 RESID 216 (M): HA 4.140 4.140 4.304 -0.164 RESID 216 (M): C 178.310 178.310 178.365 -0.055 RESID 216 (M): CA 59.710 59.710 58.141 1.569 RESID 216 (M): CB 34.550 34.550 32.509 2.041 RESID 216 (M): H 7.920 7.920 7.603 0.317 RESID 217 (C): N 118.970 118.970 118.205 0.765 RESID 217 (C): HA 4.380 4.380 4.083 0.297 RESID 217 (C): C 176.910 176.910 176.988 -0.078 RESID 217 (C): CA 59.860 59.860 62.613 -2.753 RESID 217 (C): CB 41.940 41.940 26.634 15.306 RESID 217 (C): H 9.240 9.240 7.738 1.502 RESID 218 (I): N 123.890 123.890 118.352 5.538 RESID 218 (I): HA 3.500 3.500 3.917 -0.417 RESID 218 (I): C 177.990 177.990 177.477 0.513 RESID 218 (I): CA 66.820 66.820 65.022 1.798 RESID 218 (I): CB 38.080 38.080 37.368 0.712 RESID 218 (I): H 8.310 8.310 7.819 0.491 RESID 219 (T): N 118.720 118.720 114.610 4.110 RESID 219 (T): HA 3.900 3.900 3.839 0.061 RESID 219 (T): C 176.710 176.710 176.788 -0.078 RESID 219 (T): CA 67.190 67.190 66.560 0.630 RESID 219 (T): CB 68.130 68.130 68.436 -0.306 RESID 219 (T): H 8.080 8.080 8.034 0.046 RESID 220 (Q): N 122.330 122.330 119.425 2.905 RESID 220 (Q): HA 3.620 3.620 4.104 -0.484 RESID 220 (Q): C 177.170 177.170 178.166 -0.996 RESID 220 (Q): CA 58.660 58.660 58.584 0.076 RESID 220 (Q): CB 28.140 28.140 28.191 -0.051 RESID 220 (Q): H 8.750 8.750 7.785 0.965 RESID 221 (Y): N 120.710 120.710 121.220 -0.510 RESID 221 (Y): HA 2.880 2.880 4.276 -1.396 RESID 221 (Y): C 178.180 178.180 177.568 0.612 RESID 221 (Y): CA 62.050 62.050 60.638 1.412 RESID 221 (Y): CB 36.970 36.970 38.178 -1.208 RESID 221 (Y): H 8.610 8.610 7.487 1.123 RESID 222 (Q): N 120.070 120.070 117.424 2.646 RESID 222 (Q): HA 3.710 3.710 3.609 0.101 RESID 222 (Q): C 178.660 178.660 178.994 -0.334 RESID 222 (Q): CA 59.080 59.080 58.521 0.559 RESID 222 (Q): CB 27.470 27.470 27.556 -0.086 RESID 222 (Q): H 8.210 8.210 8.692 -0.482 RESID 223 (R): N 118.900 118.900 117.025 1.875 RESID 223 (R): HA 3.950 3.950 4.164 -0.214 RESID 223 (R): C 179.570 179.570 178.687 0.883 RESID 223 (R): CA 59.190 59.190 58.237 0.953 RESID 223 (R): CB 30.440 30.440 29.993 0.447 RESID 223 (R): H 8.030 8.030 7.505 0.525 RESID 224 (E): N 117.480 117.480 119.506 -2.026 RESID 224 (E): HA 4.010 4.010 4.220 -0.210 RESID 224 (E): C 178.890 178.890 178.712 0.178 RESID 224 (E): CA 57.740 57.740 59.020 -1.280 RESID 224 (E): CB 29.890 29.890 29.424 0.466 RESID 224 (E): H 8.260 8.260 7.633 0.627 RESID 225 (S): N 114.930 114.930 115.678 -0.748 RESID 225 (S): HA 3.950 3.950 4.296 -0.346 RESID 225 (S): C 175.620 175.620 176.865 -1.245 RESID 225 (S): CA 61.020 61.020 61.824 -0.804 RESID 225 (S): CB 62.680 62.680 62.923 -0.243 RESID 225 (S): H 8.310 8.310 8.589 -0.279 RESID 226 (Q): N 120.300 120.300 119.575 0.725 RESID 226 (Q): HA 4.120 4.120 4.007 0.113 RESID 226 (Q): C 177.260 177.260 178.155 -0.895 RESID 226 (Q): CA 57.910 57.910 58.750 -0.840 RESID 226 (Q): CB 28.280 28.280 28.590 -0.310 RESID 226 (Q): H 7.620 7.620 7.692 -0.072 RESID 227 (A): N 120.920 120.920 121.480 -0.560 RESID 227 (A): HA 4.150 4.150 4.204 -0.054 RESID 227 (A): C 178.710 178.710 179.377 -0.667 RESID 227 (A): CA 53.900 53.900 54.575 -0.675 RESID 227 (A): CB 18.480 18.480 18.419 0.061 RESID 227 (A): H 7.590 7.590 7.677 -0.087 RESID 228 (Y): N 118.610 118.610 119.989 -1.379 RESID 228 (Y): HA 4.210 4.210 4.178 0.032 RESID 228 (Y): C 176.800 176.800 177.008 -0.208 RESID 228 (Y): CA 59.850 59.850 61.253 -1.403 RESID 228 (Y): CB 38.680 38.680 38.648 0.032 RESID 228 (Y): H 7.920 7.920 8.136 -0.216 RESID 229 (Y): N 118.570 118.570 117.638 0.932 RESID 229 (Y): HA 4.360 4.360 4.064 0.296 RESID 229 (Y): C 176.350 176.350 177.403 -1.053 RESID 229 (Y): CA 59.010 59.010 61.021 -2.011 RESID 229 (Y): CB 38.220 38.220 38.707 -0.487 RESID 229 (Y): H 7.860 7.860 8.330 -0.470 RESID 230 (Q): N 119.850 119.850 116.865 2.985 RESID 230 (Q): HA 4.210 4.210 4.335 -0.125 RESID 230 (Q): C 176.050 176.050 176.617 -0.567 RESID 230 (Q): CA 56.250 56.250 56.282 -0.033 RESID 230 (Q): CB 28.860 28.860 30.186 -1.326 RESID 230 (Q): H 7.920 7.920 7.478 0.442 RESID 231 (R): N 120.850 120.850 120.416 0.434 RESID 231 (R): HA 4.240 4.240 4.260 -0.020 RESID 231 (R): C 176.890 176.890 176.468 0.422 RESID 231 (R): CA 56.640 56.640 56.510 0.130 RESID 231 (R): CB 30.690 30.690 30.689 0.001 RESID 231 (R): H 7.980 7.980 8.039 -0.059 RESID 232 (G): N 109.450 109.450 107.272 2.178 RESID 232 (G): C 173.560 173.560 173.071 0.489 RESID 232 (G): CA 45.140 45.140 44.416 0.724 RESID 232 (G): H 8.250 8.250 8.105 0.145 RESID 233 (A): N 124.050 124.050 121.072 2.978 RESID 233 (A): HA 4.340 4.340 4.778 -0.438 RESID 233 (A): C 176.870 176.870 176.510 0.360 RESID 233 (A): CA 52.390 52.390 51.772 0.618 RESID 233 (A): CB 19.440 19.440 20.305 -0.865 RESID 233 (A): H 8.080 8.080 8.110 -0.030 N HA C CA CB H RESID 94 (L): -0.163 -0.110 0.492 0.225 -1.460 -0.155 RESID 95 (V): 0.468 -0.093 ----- -0.064 -0.089 -0.224 RESID 96 (P): ----- -0.224 0.710 0.104 0.886 ----- RESID 97 (R): -1.942 -0.417 1.087 1.047 -0.974 -0.327 RESID 98 (G): 0.670 ----- 0.592 0.399 ----- -0.037 RESID 99 (S): -0.890 -0.433 0.770 0.439 -0.731 0.028 RESID 100 (H): 2.359 -0.036 1.278 -0.205 -0.680 0.518 RESID 101 (M): 1.307 -0.313 0.700 0.283 -2.193 0.055 RESID 102 (S): -0.951 -0.166 0.281 0.226 0.442 -0.148 RESID 103 (N): 2.565 -0.030 0.460 0.542 -0.440 0.682 RESID 104 (K): 1.218 0.179 ----- -0.827 0.380 -0.317 RESID 105 (P): ----- 0.121 -0.096 -0.866 -0.259 ----- RESID 106 (S): 2.334 -0.098 0.619 0.166 0.335 0.584 RESID 107 (K): -1.386 -0.098 ----- 0.710 1.209 0.063 RESID 108 (P): ----- -0.030 0.365 -0.031 -0.055 ----- RESID 109 (K): -1.523 -0.282 0.588 1.193 -0.928 0.197 RESID 110 (T): -2.958 -0.031 -1.093 -0.544 0.991 -0.465 RESID 111 (N): -3.550 -0.177 0.592 -0.211 0.047 -0.295 RESID 112 (M): -0.275 -0.015 1.489 -0.480 -1.344 0.228 RESID 113 (K): -3.706 -0.537 1.085 -0.593 -0.229 -0.137 RESID 114 (H): -1.778 0.098 0.512 -0.465 -1.401 -0.080 RESID 115 (V): -0.396 -0.002 0.339 -1.217 0.719 -0.068 RESID 116 (A): -0.491 -0.114 1.430 0.533 -1.082 0.247 RESID 117 (G): -0.513 ----- -0.406 -0.576 ----- -1.126 RESID 118 (A): 1.622 -1.021 1.414 0.366 -1.294 -1.483 RESID 119 (A): -0.949 -0.259 1.622 0.279 -1.005 -0.092 RESID 120 (A): -1.811 -0.499 1.373 -0.553 -0.684 -0.270 RESID 121 (A): -1.227 -0.298 1.855 0.369 -0.918 -0.163 RESID 122 (G): -0.784 ----- -0.371 -0.240 ----- -2.125 RESID 123 (A): -2.821 -0.793 0.486 0.922 -1.927 -1.271 RESID 124 (V): -1.862 0.058 1.414 -0.591 0.338 -0.041 RESID 125 (V): -1.573 -0.337 1.455 0.029 -0.597 -0.026 RESID 126 (G): -2.401 ----- 0.509 0.022 ----- 0.048 RESID 127 (G): -0.139 ----- -0.506 0.012 ----- -0.053 RESID 128 (L): -0.225 -0.483 0.118 -0.528 -0.235 -0.031 RESID 129 (G): 1.733 ----- 0.017 0.608 ----- 0.001 RESID 130 (G): 2.180 ----- -0.635 -0.022 ----- -0.072 RESID 131 (Y): -1.948 -0.205 0.345 0.895 0.312 -0.145 RESID 132 (M): -1.452 -0.097 -1.501 -0.890 1.968 0.757 RESID 133 (L): -7.169 -0.321 1.750 -0.900 0.485 -0.133 RESID 134 (G): 0.272 ----- -1.536 0.145 ----- 0.834 RESID 135 (S): -1.832 -0.067 2.301 1.181 -1.308 0.352 RESID 136 (V): -0.589 0.200 0.065 0.111 0.913 0.034 RESID 137 (M): -2.804 0.111 -0.697 -0.994 3.102 0.568 RESID 138 (S): -0.138 -0.159 0.436 0.393 -0.579 0.219 RESID 139 (R): 2.764 0.184 ----- -0.663 ----- 0.171 RESID 140 (P): ----- -0.129 0.229 -0.299 -0.145 ----- RESID 141 (L): 5.753 -0.340 -0.058 0.696 -3.457 0.711 RESID 142 (I): 4.319 -0.111 -0.700 -0.924 -1.157 -0.828 RESID 143 (H): -1.003 0.285 -0.223 -1.198 0.413 0.012 RESID 144 (F): 2.707 -0.177 -0.305 1.350 0.914 1.769 RESID 145 (G): 1.810 ----- -0.904 0.875 ----- 0.496 RESID 146 (N): -4.934 -0.240 -1.024 0.637 1.545 -0.772 RESID 147 (D): -2.871 -0.045 -0.275 0.430 0.254 -0.040 RESID 148 (Y): -0.934 -0.072 0.786 0.674 -0.783 0.591 RESID 149 (E): 1.885 0.190 -1.265 0.412 0.823 -0.268 RESID 150 (D): -2.704 -0.247 0.432 1.227 0.000 -0.339 RESID 151 (R): 0.618 -0.201 -1.393 0.508 -0.737 -0.120 RESID 152 (Y): -1.156 -0.355 2.254 0.811 0.099 0.024 RESID 153 (Y): -0.898 -0.030 -1.163 -0.022 -0.083 0.727 RESID 154 (R): -1.416 -0.078 0.789 0.931 -0.660 -0.032 RESID 155 (E): -1.670 -0.155 -0.112 -0.482 0.072 0.401 RESID 156 (N): -0.994 -0.085 -0.563 1.196 1.889 -0.336 RESID 157 (M): 0.888 -0.819 -0.958 1.115 0.038 0.270 RESID 158 (Y): -2.922 -0.048 -0.118 -0.023 -1.087 -0.608 RESID 159 (R): 0.595 0.118 1.223 0.928 1.515 0.878 RESID 160 (Y): 0.731 0.422 ----- -0.351 -3.771 0.190 RESID 161 (P): ----- 0.023 -0.414 1.050 -0.363 ----- RESID 162 (N): 0.084 0.074 -2.250 -2.146 -0.836 -0.167 RESID 163 (Q): -3.996 -0.350 -0.004 0.126 1.773 -0.282 RESID 164 (V): -0.933 0.410 0.156 -1.923 -0.831 0.561 RESID 165 (Y): -1.742 0.659 -0.488 -0.360 2.294 0.077 RESID 166 (Y): -6.929 -0.419 ----- 0.524 -0.528 0.445 RESID 167 (R): ----- -0.027 ----- -0.241 -0.260 ----- RESID 168 (P): ----- 0.397 1.073 1.243 0.118 ----- RESID 169 (V): -0.677 0.847 ----- 1.745 0.471 0.570 RESID 170 (D): ----- ----- -2.115 -0.800 -1.214 ----- RESID 171 (Q): 2.381 0.263 ----- -3.009 ----- 0.312 RESID 173 (S): ----- 0.028 ----- 0.908 0.086 ----- RESID 174 (N): ----- 0.121 -1.972 -1.367 0.627 ----- RESID 175 (Q): -2.791 ----- -0.446 0.004 ----- -0.234 RESID 176 (N): -0.528 -0.020 0.965 -0.013 -0.441 -0.275 RESID 177 (N): 0.602 0.095 ----- -0.175 -0.185 1.018 RESID 178 (F): ----- ----- 0.404 0.574 ----- ----- RESID 179 (V): 0.090 0.103 -0.869 1.874 1.762 0.946 RESID 180 (H): -1.638 0.038 -0.060 -0.203 -2.108 0.423 RESID 181 (D): -1.673 -0.002 -2.192 -0.025 -0.057 -0.248 RESID 182 (C): 1.330 0.200 0.092 -2.779 14.456 -0.347 RESID 183 (V): 2.969 0.046 -0.860 0.323 0.704 1.795 RESID 184 (N): -1.391 -0.096 0.148 0.353 0.225 0.190 RESID 185 (I): -4.329 -0.058 -0.128 -1.760 0.414 0.448 RESID 186 (T): 1.031 -0.144 0.402 2.023 -0.477 -0.154 RESID 187 (V): 0.324 -0.203 -0.769 0.400 -0.235 0.529 RESID 188 (K): 1.751 0.175 -0.207 -0.436 0.243 0.117 RESID 199 (E): -1.590 0.834 0.406 0.780 0.588 0.090 RESID 200 (N): 0.191 0.204 0.270 0.071 -0.000 0.452 RESID 201 (F): 2.784 0.679 0.038 -0.640 -0.443 0.833 RESID 202 (T): 1.334 -0.048 -0.480 -0.527 0.954 1.045 RESID 203 (E): 0.562 -0.037 0.484 0.350 -0.035 0.170 RESID 204 (T): 2.658 -0.417 -0.974 1.263 0.063 -0.145 RESID 205 (D): -3.138 -0.121 -1.024 0.178 0.848 -0.172 RESID 206 (I): 0.338 -0.303 -0.784 -0.666 -0.549 0.421 RESID 207 (K): -1.650 0.001 1.262 -0.293 -0.343 0.154 RESID 208 (I): 0.233 0.009 0.063 -0.685 -0.002 0.374 RESID 209 (M): -1.021 -0.014 0.164 1.096 1.008 0.373 RESID 210 (E): -1.448 -0.290 -0.878 1.413 -0.488 0.776 RESID 211 (R): -3.629 0.096 0.405 -0.676 0.300 -0.344 RESID 212 (V): 0.215 -0.046 0.708 0.303 1.120 0.041 RESID 213 (V): 0.622 0.058 -0.200 -0.424 -0.163 1.780 RESID 214 (E): 0.233 -0.418 -1.271 1.530 -0.452 0.031 RESID 215 (Q): -3.637 -0.141 0.538 0.407 -0.313 -1.417 RESID 216 (M): 0.627 -0.164 -0.055 1.569 2.041 0.317 RESID 217 (C): 0.765 0.297 -0.078 -2.753 15.306 1.502 RESID 218 (I): 5.538 -0.417 0.513 1.798 0.712 0.491 RESID 219 (T): 4.110 0.061 -0.078 0.630 -0.306 0.046 RESID 220 (Q): 2.905 -0.484 -0.996 0.076 -0.051 0.965 RESID 221 (Y): -0.510 -1.396 0.612 1.412 -1.208 1.123 RESID 222 (Q): 2.646 0.101 -0.334 0.559 -0.086 -0.482 RESID 223 (R): 1.875 -0.214 0.883 0.953 0.447 0.525 RESID 224 (E): -2.026 -0.210 0.178 -1.280 0.466 0.627 RESID 225 (S): -0.748 -0.346 -1.245 -0.804 -0.243 -0.279 RESID 226 (Q): 0.725 0.113 -0.895 -0.840 -0.310 -0.072 RESID 227 (A): -0.560 -0.054 -0.667 -0.675 0.061 -0.087 RESID 228 (Y): -1.379 0.032 -0.208 -1.403 0.032 -0.216 RESID 229 (Y): 0.932 0.296 -1.053 -2.011 -0.487 -0.470 RESID 230 (Q): 2.985 -0.125 -0.567 -0.033 -1.326 0.442 RESID 231 (R): 0.434 -0.020 0.422 0.130 0.001 -0.059 RESID 232 (G): 2.178 ----- 0.489 0.724 ----- 0.145 RESID 233 (A): 2.978 -0.438 0.360 0.618 -0.865 -0.030 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 119 Average Difference: 0.285 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 138 Average Difference: 0.101 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 119 Average Difference: -0.038 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 130 Average Difference: -0.054 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 2.215 ppm Count: 115 Average Difference: -0.168 +/- 2.218 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 119 Average Difference: -0.113 +/- 0.595 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 109.606 0.904 RESID 93 (G): C 173.680 173.680 172.385 1.295 RESID 93 (G): CA 45.150 45.150 44.111 1.039 RESID 93 (G): H 8.410 8.410 8.755 -0.345 RESID 94 (L): N 121.790 121.790 119.350 2.440 RESID 94 (L): HA 4.360 4.360 5.108 -0.748 RESID 94 (L): C 177.120 177.120 175.681 1.439 RESID 94 (L): CA 54.970 54.970 53.361 1.609 RESID 94 (L): CB 42.380 42.380 44.336 -1.956 RESID 94 (L): H 8.100 8.100 8.626 -0.526 RESID 95 (V): N 123.550 123.550 122.918 0.632 RESID 95 (V): HA 4.380 4.380 4.475 -0.095 RESID 95 (V): CA 59.800 59.800 60.601 -0.801 RESID 95 (V): CB 32.550 32.550 32.222 0.328 RESID 95 (V): H 8.200 8.200 8.369 -0.169 RESID 96 (P): HA 4.390 4.390 4.657 -0.267 RESID 96 (P): C 176.840 176.840 175.561 1.279 RESID 96 (P): CA 63.040 63.040 62.970 0.070 RESID 96 (P): CB 32.080 32.080 32.150 -0.070 RESID 97 (R): N 122.000 122.000 117.981 4.019 RESID 97 (R): HA 4.300 4.300 5.008 -0.708 RESID 97 (R): C 176.970 176.970 174.657 2.313 RESID 97 (R): CA 56.300 56.300 54.948 1.352 RESID 97 (R): CB 30.810 30.810 31.628 -0.818 RESID 97 (R): H 8.490 8.490 8.805 -0.315 RESID 98 (G): N 110.160 110.160 109.376 0.784 RESID 98 (G): C 173.990 173.990 172.786 1.204 RESID 98 (G): CA 45.140 45.140 45.036 0.103 RESID 98 (G): H 8.460 8.460 8.352 0.108 RESID 99 (S): N 115.360 115.360 118.962 -3.602 RESID 99 (S): HA 4.420 4.420 4.547 -0.127 RESID 99 (S): C 174.380 174.380 173.715 0.665 RESID 99 (S): CA 58.240 58.240 57.335 0.905 RESID 99 (S): CB 63.840 63.840 63.125 0.715 RESID 99 (S): H 8.220 8.220 7.975 0.245 RESID 100 (H): N 120.670 120.670 126.156 -5.486 RESID 100 (H): HA 4.700 4.700 4.936 -0.236 RESID 100 (H): C 174.540 174.540 173.931 0.609 RESID 100 (H): CA 55.590 55.590 55.751 -0.161 RESID 100 (H): CB 29.370 29.370 30.237 -0.867 RESID 100 (H): H 8.580 8.580 8.543 0.037 RESID 101 (M): N 121.760 121.760 122.786 -1.026 RESID 101 (M): HA 4.480 4.480 4.846 -0.366 RESID 101 (M): C 175.990 175.990 174.574 1.416 RESID 101 (M): CA 55.430 55.430 54.717 0.713 RESID 101 (M): CB 32.880 32.880 35.451 -2.571 RESID 101 (M): H 8.360 8.360 8.616 -0.256 RESID 102 (S): N 117.190 117.190 117.621 -0.431 RESID 102 (S): HA 4.470 4.470 4.662 -0.192 RESID 102 (S): C 174.070 174.070 173.121 0.949 RESID 102 (S): CA 58.140 58.140 57.976 0.164 RESID 102 (S): CB 63.790 63.790 65.174 -1.384 RESID 102 (S): H 8.400 8.400 8.374 0.026 RESID 103 (N): N 121.100 121.100 121.743 -0.643 RESID 103 (N): HA 4.710 4.710 4.752 -0.042 RESID 103 (N): C 174.720 174.720 174.611 0.109 RESID 103 (N): CA 53.020 53.020 52.347 0.673 RESID 103 (N): CB 38.900 38.900 37.005 1.895 RESID 103 (N): H 8.460 8.460 8.727 -0.267 RESID 104 (K): N 122.740 122.740 118.968 3.772 RESID 104 (K): HA 4.590 4.590 4.024 0.566 RESID 104 (K): CA 54.190 54.190 56.498 -2.308 RESID 104 (K): CB 32.540 32.540 32.461 0.079 RESID 104 (K): H 8.270 8.270 7.690 0.580 RESID 105 (P): HA 4.450 4.450 4.393 0.057 RESID 105 (P): C 176.860 176.860 176.560 0.300 RESID 105 (P): CA 63.010 63.010 64.442 -1.433 RESID 105 (P): CB 32.130 32.130 32.245 -0.114 RESID 106 (S): N 116.950 116.950 114.174 2.776 RESID 106 (S): HA 4.440 4.440 4.683 -0.243 RESID 106 (S): C 174.080 174.080 173.009 1.071 RESID 106 (S): CA 58.060 58.060 57.578 0.482 RESID 106 (S): CB 63.990 63.990 65.830 -1.840 RESID 106 (S): H 8.460 8.460 7.984 0.476 RESID 107 (K): N 124.140 124.140 121.313 2.827 RESID 107 (K): HA 4.610 4.610 4.738 -0.128 RESID 107 (K): CA 54.190 54.190 53.767 0.423 RESID 107 (K): CB 32.590 32.590 30.687 1.903 RESID 107 (K): H 8.350 8.350 8.352 -0.002 RESID 108 (P): HA 4.410 4.410 4.421 -0.011 RESID 108 (P): C 176.770 176.770 176.896 -0.126 RESID 108 (P): CA 62.960 62.960 62.641 0.319 RESID 108 (P): CB 32.180 32.180 32.504 -0.324 RESID 109 (K): N 121.980 121.980 121.370 0.610 RESID 109 (K): HA 4.330 4.330 4.539 -0.209 RESID 109 (K): C 176.780 176.780 176.266 0.514 RESID 109 (K): CA 56.350 56.350 55.682 0.668 RESID 109 (K): CB 32.940 32.940 32.910 0.030 RESID 109 (K): H 8.520 8.520 8.438 0.082 RESID 110 (T): N 115.200 115.200 119.232 -4.032 RESID 110 (T): HA 4.330 4.330 4.387 -0.057 RESID 110 (T): C 173.910 173.910 174.611 -0.701 RESID 110 (T): CA 61.620 61.620 61.641 -0.021 RESID 110 (T): CB 69.940 69.940 69.154 0.786 RESID 110 (T): H 8.140 8.140 8.550 -0.410 RESID 111 (N): N 121.260 121.260 124.328 -3.068 RESID 111 (N): HA 4.710 4.710 4.844 -0.134 RESID 111 (N): C 174.990 174.990 174.664 0.326 RESID 111 (N): CA 53.050 53.050 52.661 0.389 RESID 111 (N): CB 38.680 38.680 39.341 -0.661 RESID 111 (N): H 8.550 8.550 8.623 -0.073 RESID 112 (M): N 121.220 121.220 122.149 -0.929 RESID 112 (M): HA 4.430 4.430 4.514 -0.084 RESID 112 (M): C 175.960 175.960 175.852 0.108 RESID 112 (M): CA 55.430 55.430 55.194 0.236 RESID 112 (M): CB 32.810 32.810 34.030 -1.220 RESID 112 (M): H 8.340 8.340 8.586 -0.246 RESID 113 (K): N 122.300 122.300 126.131 -3.831 RESID 113 (K): HA 4.240 4.240 4.579 -0.339 RESID 113 (K): C 176.120 176.120 175.613 0.507 RESID 113 (K): CA 56.350 56.350 55.981 0.369 RESID 113 (K): CB 33.020 33.020 32.541 0.479 RESID 113 (K): H 8.310 8.310 8.607 -0.297 RESID 114 (H): N 120.480 120.480 124.547 -4.067 RESID 114 (H): HA 4.680 4.680 4.507 0.173 RESID 114 (H): C 174.320 174.320 175.351 -1.031 RESID 114 (H): CA 55.400 55.400 56.324 -0.924 RESID 114 (H): CB 29.420 29.420 28.817 0.603 RESID 114 (H): H 8.500 8.500 8.767 -0.267 RESID 115 (V): N 122.560 122.560 123.305 -0.745 RESID 115 (V): HA 4.090 4.090 4.158 -0.068 RESID 115 (V): C 175.460 175.460 175.760 -0.300 RESID 115 (V): CA 61.980 61.980 62.661 -0.681 RESID 115 (V): CB 32.860 32.860 32.619 0.241 RESID 115 (V): H 8.160 8.160 8.104 0.056 RESID 116 (A): N 128.130 128.130 128.951 -0.821 RESID 116 (A): HA 4.290 4.290 4.550 -0.260 RESID 116 (A): C 178.010 178.010 176.914 1.096 RESID 116 (A): CA 52.590 52.590 52.115 0.475 RESID 116 (A): CB 19.220 19.220 20.054 -0.834 RESID 116 (A): H 8.460 8.460 8.097 0.363 RESID 117 (G): N 108.640 108.640 106.798 1.842 RESID 117 (G): C 173.850 173.850 174.553 -0.703 RESID 117 (G): CA 45.120 45.120 45.506 -0.386 RESID 117 (G): H 8.380 8.380 10.166 -1.786 RESID 118 (A): N 123.750 123.750 122.637 1.113 RESID 118 (A): HA 4.280 4.280 4.687 -0.407 RESID 118 (A): C 177.620 177.620 175.827 1.793 RESID 118 (A): CA 52.460 52.460 52.223 0.237 RESID 118 (A): CB 19.280 19.280 20.079 -0.799 RESID 118 (A): H 8.140 8.140 8.088 0.052 RESID 119 (A): N 123.160 123.160 122.508 0.652 RESID 119 (A): HA 4.280 4.280 4.683 -0.403 RESID 119 (A): C 177.550 177.550 175.425 2.125 RESID 119 (A): CA 52.430 52.430 52.459 -0.029 RESID 119 (A): CB 19.050 19.050 20.160 -1.110 RESID 119 (A): H 8.290 8.290 8.140 0.150 RESID 120 (A): N 123.190 123.190 123.442 -0.252 RESID 120 (A): HA 4.270 4.270 5.265 -0.995 RESID 120 (A): C 177.490 177.490 176.775 0.715 RESID 120 (A): CA 52.340 52.340 52.416 -0.076 RESID 120 (A): CB 19.140 19.140 20.160 -1.020 RESID 120 (A): H 8.190 8.190 10.577 -2.387 RESID 121 (A): N 123.140 123.140 124.192 -1.052 RESID 121 (A): HA 4.270 4.270 5.156 -0.886 RESID 121 (A): C 178.170 178.170 177.343 0.827 RESID 121 (A): CA 52.630 52.630 52.158 0.472 RESID 121 (A): CB 19.050 19.050 20.281 -1.231 RESID 121 (A): H 8.220 8.220 10.588 -2.368 RESID 122 (G): N 107.870 107.870 109.668 -1.798 RESID 122 (G): C 173.660 173.660 173.716 -0.056 RESID 122 (G): CA 45.130 45.130 44.715 0.415 RESID 122 (G): H 8.290 8.290 8.313 -0.023 RESID 123 (A): N 123.440 123.440 125.469 -2.029 RESID 123 (A): HA 4.340 4.340 4.869 -0.529 RESID 123 (A): C 177.530 177.530 176.535 0.995 RESID 123 (A): CA 52.300 52.300 51.711 0.590 RESID 123 (A): CB 19.440 19.440 20.661 -1.221 RESID 123 (A): H 8.050 8.050 8.003 0.047 RESID 124 (V): N 119.580 119.580 122.493 -2.913 RESID 124 (V): HA 4.110 4.110 4.481 -0.371 RESID 124 (V): C 176.310 176.310 174.822 1.488 RESID 124 (V): CA 62.180 62.180 62.041 0.139 RESID 124 (V): CB 32.740 32.740 33.015 -0.275 RESID 124 (V): H 8.120 8.120 8.350 -0.230 RESID 125 (V): N 124.550 124.550 125.107 -0.557 RESID 125 (V): HA 4.090 4.090 4.580 -0.490 RESID 125 (V): C 176.620 176.620 175.627 0.993 RESID 125 (V): CA 62.410 62.410 62.455 -0.045 RESID 125 (V): CB 32.650 32.650 34.530 -1.880 RESID 125 (V): H 8.260 8.260 8.289 -0.029 RESID 126 (G): N 113.040 113.040 110.691 2.349 RESID 126 (G): C 174.620 174.620 174.331 0.289 RESID 126 (G): CA 45.260 45.260 45.662 -0.402 RESID 126 (G): H 8.550 8.550 9.148 -0.598 RESID 127 (G): N 108.320 108.320 109.603 -1.283 RESID 127 (G): C 174.310 174.310 173.609 0.701 RESID 127 (G): CA 45.290 45.290 46.400 -1.110 RESID 127 (G): H 8.240 8.240 7.893 0.347 RESID 128 (L): N 121.600 121.600 122.513 -0.913 RESID 128 (L): HA 4.330 4.330 4.560 -0.230 RESID 128 (L): C 177.960 177.960 177.199 0.761 RESID 128 (L): CA 55.000 55.000 55.406 -0.406 RESID 128 (L): CB 42.370 42.370 43.954 -1.584 RESID 128 (L): H 8.220 8.220 8.562 -0.342 RESID 129 (G): N 109.570 109.570 106.957 2.613 RESID 129 (G): C 174.680 174.680 175.076 -0.396 RESID 129 (G): CA 46.070 46.070 44.920 1.150 RESID 129 (G): H 8.490 8.490 8.393 0.097 RESID 130 (G): N 108.930 108.930 108.686 0.244 RESID 130 (G): C 173.790 173.790 173.688 0.102 RESID 130 (G): CA 45.090 45.090 44.837 0.252 RESID 130 (G): H 8.310 8.310 8.156 0.154 RESID 131 (Y): N 117.690 117.690 118.287 -0.597 RESID 131 (Y): HA 4.460 4.460 4.535 -0.075 RESID 131 (Y): C 175.500 175.500 175.074 0.426 RESID 131 (Y): CA 57.990 57.990 56.761 1.229 RESID 131 (Y): CB 39.980 39.980 40.573 -0.593 RESID 131 (Y): H 7.770 7.770 7.734 0.036 RESID 132 (M): N 120.920 120.920 122.360 -1.440 RESID 132 (M): HA 4.520 4.520 4.615 -0.095 RESID 132 (M): C 172.910 172.910 174.580 -1.670 RESID 132 (M): CA 53.730 53.730 54.435 -0.705 RESID 132 (M): CB 34.590 34.590 33.231 1.359 RESID 132 (M): H 9.060 9.060 8.274 0.786 RESID 133 (L): N 121.230 121.230 129.256 -8.026 RESID 133 (L): HA 4.490 4.490 4.651 -0.161 RESID 133 (L): C 178.220 178.220 176.714 1.506 RESID 133 (L): CA 53.370 53.370 54.211 -0.841 RESID 133 (L): CB 43.570 43.570 41.950 1.621 RESID 133 (L): H 8.070 8.070 8.363 -0.293 RESID 134 (G): N 114.740 114.740 113.699 1.041 RESID 134 (G): C 172.560 172.560 173.435 -0.875 RESID 134 (G): CA 44.970 44.970 44.653 0.317 RESID 134 (G): H 9.330 9.330 8.229 1.101 RESID 135 (S): N 112.910 112.910 114.597 -1.687 RESID 135 (S): HA 4.470 4.470 4.515 -0.045 RESID 135 (S): C 175.420 175.420 174.902 0.518 RESID 135 (S): CA 58.410 58.410 57.332 1.078 RESID 135 (S): CB 63.990 63.990 65.356 -1.366 RESID 135 (S): H 8.320 8.320 8.061 0.259 RESID 136 (V): N 121.940 121.940 123.571 -1.631 RESID 136 (V): HA 4.060 4.060 3.904 0.156 RESID 136 (V): C 175.950 175.950 175.861 0.089 RESID 136 (V): CA 63.900 63.900 63.874 0.026 RESID 136 (V): CB 32.160 32.160 32.382 -0.222 RESID 136 (V): H 8.490 8.490 8.428 0.062 RESID 137 (M): N 125.490 125.490 127.638 -2.148 RESID 137 (M): HA 4.800 4.800 4.737 0.063 RESID 137 (M): C 175.290 175.290 175.206 0.084 RESID 137 (M): CA 53.640 53.640 54.110 -0.470 RESID 137 (M): CB 36.990 36.990 35.858 1.132 RESID 137 (M): H 8.840 8.840 8.593 0.247 RESID 138 (S): N 116.140 116.140 117.126 -0.986 RESID 138 (S): HA 4.330 4.330 4.572 -0.242 RESID 138 (S): C 174.340 174.340 174.228 0.112 RESID 138 (S): CA 58.700 58.700 58.056 0.644 RESID 138 (S): CB 63.090 63.090 63.593 -0.503 RESID 138 (S): H 8.410 8.410 8.362 0.048 RESID 139 (R): N 125.960 125.960 122.642 3.318 RESID 139 (R): HA 4.420 4.420 4.765 -0.345 RESID 139 (R): CA 54.950 54.950 53.643 1.307 RESID 139 (R): H 8.630 8.630 8.528 0.102 RESID 140 (P): HA 4.370 4.370 4.534 -0.164 RESID 140 (P): C 176.060 176.060 176.746 -0.686 RESID 140 (P): CA 62.450 62.450 62.535 -0.085 RESID 140 (P): CB 32.250 32.250 32.304 -0.054 RESID 141 (L): N 125.110 125.110 120.596 4.514 RESID 141 (L): HA 4.570 4.570 4.620 -0.050 RESID 141 (L): C 175.950 175.950 176.485 -0.535 RESID 141 (L): CA 54.370 54.370 55.232 -0.862 RESID 141 (L): CB 40.290 40.290 42.319 -2.029 RESID 141 (L): H 8.660 8.660 8.029 0.631 RESID 142 (I): N 122.550 122.550 120.742 1.808 RESID 142 (I): HA 3.960 3.960 4.111 -0.151 RESID 142 (I): C 173.690 173.690 175.034 -1.344 RESID 142 (I): CA 59.170 59.170 59.955 -0.785 RESID 142 (I): CB 39.730 39.730 39.293 0.437 RESID 142 (I): H 7.080 7.080 8.202 -1.122 RESID 143 (H): N 122.200 122.200 122.932 -0.732 RESID 143 (H): HA 4.900 4.900 4.492 0.408 RESID 143 (H): C 174.570 174.570 174.526 0.044 RESID 143 (H): CA 54.120 54.120 56.196 -2.076 RESID 143 (H): CB 29.190 29.190 29.618 -0.428 RESID 143 (H): H 8.320 8.320 8.403 -0.083 RESID 144 (F): N 125.520 125.520 124.992 0.528 RESID 144 (F): HA 4.190 4.190 4.550 -0.360 RESID 144 (F): C 176.970 176.970 176.850 0.120 RESID 144 (F): CA 59.940 59.940 58.180 1.760 RESID 144 (F): CB 40.040 40.040 39.755 0.285 RESID 144 (F): H 10.200 10.200 8.708 1.492 RESID 145 (G): N 108.640 108.640 107.503 1.137 RESID 145 (G): C 173.200 173.200 174.116 -0.916 RESID 145 (G): CA 45.660 45.660 44.997 0.663 RESID 145 (G): H 9.010 9.010 8.692 0.318 RESID 146 (N): N 114.690 114.690 119.051 -4.361 RESID 146 (N): HA 4.860 4.860 5.118 -0.258 RESID 146 (N): C 174.220 174.220 175.017 -0.797 RESID 146 (N): CA 52.540 52.540 51.893 0.647 RESID 146 (N): CB 41.480 41.480 40.627 0.853 RESID 146 (N): H 7.290 7.290 8.014 -0.724 RESID 147 (D): N 123.680 123.680 125.769 -2.089 RESID 147 (D): HA 4.420 4.420 4.344 0.076 RESID 147 (D): C 177.620 177.620 178.279 -0.659 RESID 147 (D): CA 57.750 57.750 57.810 -0.060 RESID 147 (D): CB 41.050 41.050 40.952 0.098 RESID 147 (D): H 8.970 8.970 9.078 -0.108 RESID 148 (Y): N 119.920 119.920 120.696 -0.776 RESID 148 (Y): HA 4.210 4.210 4.107 0.103 RESID 148 (Y): C 177.990 177.990 177.552 0.438 RESID 148 (Y): CA 61.630 61.630 62.116 -0.486 RESID 148 (Y): CB 37.570 37.570 38.602 -1.032 RESID 148 (Y): H 8.350 8.350 8.380 -0.030 RESID 149 (E): N 119.510 119.510 118.857 0.653 RESID 149 (E): HA 3.520 3.520 3.832 -0.312 RESID 149 (E): C 177.750 177.750 178.920 -1.170 RESID 149 (E): CA 59.780 59.780 59.498 0.282 RESID 149 (E): CB 29.370 29.370 28.968 0.402 RESID 149 (E): H 8.240 8.240 8.097 0.143 RESID 150 (D): N 117.840 117.840 120.342 -2.502 RESID 150 (D): HA 4.650 4.650 4.898 -0.248 RESID 150 (D): C 178.970 178.970 178.884 0.086 RESID 150 (D): CA 58.630 58.630 57.534 1.096 RESID 150 (D): CB 41.040 41.040 40.902 0.138 RESID 150 (D): H 7.980 7.980 8.364 -0.384 RESID 151 (R): N 119.690 119.690 118.619 1.071 RESID 151 (R): HA 3.980 3.980 4.157 -0.177 RESID 151 (R): C 177.590 177.590 178.768 -1.178 RESID 151 (R): CA 59.510 59.510 58.754 0.756 RESID 151 (R): CB 29.870 29.870 30.450 -0.580 RESID 151 (R): H 8.110 8.110 7.899 0.211 RESID 152 (Y): N 121.040 121.040 122.498 -1.458 RESID 152 (Y): HA 3.850 3.850 4.006 -0.156 RESID 152 (Y): C 179.570 179.570 177.270 2.300 RESID 152 (Y): CA 61.980 61.980 61.676 0.304 RESID 152 (Y): CB 38.480 38.480 38.210 0.270 RESID 152 (Y): H 8.420 8.420 8.078 0.342 RESID 153 (Y): N 119.300 119.300 120.022 -0.722 RESID 153 (Y): HA 4.260 4.260 4.044 0.216 RESID 153 (Y): C 176.530 176.530 177.137 -0.607 RESID 153 (Y): CA 61.260 61.260 61.282 -0.022 RESID 153 (Y): CB 38.490 38.490 38.707 -0.217 RESID 153 (Y): H 8.820 8.820 8.393 0.427 RESID 154 (R): N 116.710 116.710 117.674 -0.964 RESID 154 (R): HA 3.710 3.710 3.731 -0.021 RESID 154 (R): C 179.210 179.210 178.429 0.781 RESID 154 (R): CA 59.760 59.760 58.862 0.898 RESID 154 (R): CB 29.640 29.640 30.024 -0.384 RESID 154 (R): H 7.700 7.700 7.689 0.011 RESID 155 (E): N 115.840 115.840 115.955 -0.115 RESID 155 (E): HA 4.080 4.080 4.327 -0.247 RESID 155 (E): C 177.470 177.470 177.288 0.182 RESID 155 (E): CA 57.960 57.960 57.839 0.121 RESID 155 (E): CB 29.970 29.970 30.261 -0.291 RESID 155 (E): H 8.050 8.050 7.610 0.440 RESID 156 (N): N 115.060 115.060 117.180 -2.120 RESID 156 (N): HA 4.610 4.610 4.760 -0.150 RESID 156 (N): C 174.980 174.980 176.155 -1.175 RESID 156 (N): CA 54.290 54.290 53.506 0.784 RESID 156 (N): CB 40.820 40.820 38.691 2.129 RESID 156 (N): H 7.540 7.540 7.822 -0.282 RESID 157 (M): N 119.300 119.300 117.706 1.594 RESID 157 (M): HA 3.600 3.600 4.352 -0.752 RESID 157 (M): C 176.300 176.300 177.215 -0.915 RESID 157 (M): CA 59.740 59.740 57.956 1.784 RESID 157 (M): CB 32.290 32.290 31.941 0.349 RESID 157 (M): H 7.550 7.550 7.447 0.103 RESID 158 (Y): N 114.090 114.090 117.605 -3.515 RESID 158 (Y): HA 4.210 4.210 4.236 -0.026 RESID 158 (Y): C 175.940 175.940 176.089 -0.149 RESID 158 (Y): CA 59.100 59.100 59.331 -0.231 RESID 158 (Y): CB 36.470 36.470 37.621 -1.151 RESID 158 (Y): H 7.620 7.620 8.131 -0.511 RESID 159 (R): N 118.560 118.560 117.847 0.713 RESID 159 (R): HA 4.050 4.050 3.910 0.140 RESID 159 (R): C 176.560 176.560 175.362 1.198 RESID 159 (R): CA 56.220 56.220 55.235 0.985 RESID 159 (R): CB 30.520 30.520 29.003 1.517 RESID 159 (R): H 7.480 7.480 6.592 0.888 RESID 160 (Y): N 120.140 120.140 119.586 0.554 RESID 160 (Y): HA 5.060 5.060 4.655 0.405 RESID 160 (Y): CA 54.140 54.140 54.539 -0.399 RESID 160 (Y): CB 35.900 35.900 39.835 -3.935 RESID 160 (Y): H 7.400 7.400 7.245 0.155 RESID 161 (P): HA 4.650 4.650 4.666 -0.016 RESID 161 (P): C 175.530 175.530 176.015 -0.485 RESID 161 (P): CA 63.670 63.670 62.674 0.996 RESID 161 (P): CB 32.920 32.920 33.407 -0.487 RESID 162 (N): N 115.570 115.570 117.100 -1.530 RESID 162 (N): HA 4.740 4.740 4.699 0.041 RESID 162 (N): C 172.810 172.810 175.232 -2.422 RESID 162 (N): CA 51.610 51.610 53.891 -2.281 RESID 162 (N): CB 37.810 37.810 39.118 -1.308 RESID 162 (N): H 8.480 8.480 8.603 -0.123 RESID 163 (Q): N 113.330 113.330 118.524 -5.194 RESID 163 (Q): HA 4.500 4.500 4.457 0.043 RESID 163 (Q): C 174.750 174.750 174.446 0.304 RESID 163 (Q): CA 54.150 54.150 54.690 -0.540 RESID 163 (Q): CB 33.940 33.940 31.045 2.895 RESID 163 (Q): H 7.310 7.310 7.862 -0.552 RESID 164 (V): N 112.180 112.180 114.083 -1.903 RESID 164 (V): HA 4.870 4.870 4.435 0.435 RESID 164 (V): C 173.940 173.940 173.735 0.205 RESID 164 (V): CA 58.590 58.590 60.608 -2.018 RESID 164 (V): CB 33.750 33.750 34.658 -0.908 RESID 164 (V): H 8.550 8.550 8.105 0.445 RESID 165 (Y): N 120.850 120.850 123.386 -2.536 RESID 165 (Y): HA 5.570 5.570 4.929 0.641 RESID 165 (Y): C 174.570 174.570 174.376 0.194 RESID 165 (Y): CA 57.020 57.020 57.239 -0.219 RESID 165 (Y): CB 41.700 41.700 39.550 2.150 RESID 165 (Y): H 8.240 8.240 8.111 0.129 RESID 166 (Y): N 111.060 111.060 117.978 -6.918 RESID 166 (Y): HA 4.780 4.780 5.131 -0.351 RESID 166 (Y): CA 55.860 55.860 54.872 0.988 RESID 166 (Y): CB 40.310 40.310 40.530 -0.220 RESID 166 (Y): H 8.570 8.570 8.686 -0.116 RESID 167 (R): HA 4.610 4.610 4.354 0.256 RESID 167 (R): CA 53.390 53.390 54.398 -1.008 RESID 167 (R): CB 29.880 29.880 30.352 -0.472 RESID 168 (P): HA 4.590 4.590 4.159 0.431 RESID 168 (P): C 178.080 178.080 177.703 0.377 RESID 168 (P): CA 63.450 63.450 61.833 1.617 RESID 168 (P): CB 32.590 32.590 32.305 0.285 RESID 169 (V): N 119.390 119.390 118.782 0.608 RESID 169 (V): HA 4.260 4.260 3.346 0.914 RESID 169 (V): CA 64.950 64.950 64.340 0.610 RESID 169 (V): CB 32.420 32.420 31.328 1.091 RESID 169 (V): H 8.620 8.620 8.557 0.063 RESID 170 (D): C 173.380 173.380 175.924 -2.544 RESID 170 (D): CA 53.170 53.170 53.847 -0.677 RESID 170 (D): CB 38.660 38.660 40.286 -1.626 RESID 171 (Q): N 120.230 120.230 120.018 0.212 RESID 171 (Q): HA 4.440 4.440 3.954 0.486 RESID 171 (Q): CA 53.480 53.480 55.113 -1.633 RESID 171 (Q): H 7.940 7.940 7.184 0.756 RESID 173 (S): HA 4.580 4.580 4.526 0.054 RESID 173 (S): CA 59.150 59.150 57.393 1.757 RESID 173 (S): CB 64.020 64.020 64.370 -0.350 RESID 174 (N): HA 4.720 4.720 4.692 0.028 RESID 174 (N): C 173.900 173.900 176.709 -2.809 RESID 174 (N): CA 52.270 52.270 53.620 -1.349 RESID 174 (N): CB 40.220 40.220 39.176 1.044 RESID 175 (Q): N 119.830 119.830 121.794 -1.964 RESID 175 (Q): C 176.830 176.830 177.460 -0.630 RESID 175 (Q): CA 59.030 59.030 59.956 -0.926 RESID 175 (Q): H 8.620 8.620 8.908 -0.288 RESID 176 (N): N 117.150 117.150 116.508 0.642 RESID 176 (N): HA 4.210 4.210 4.231 -0.021 RESID 176 (N): C 177.870 177.870 177.162 0.708 RESID 176 (N): CA 56.490 56.490 56.326 0.164 RESID 176 (N): CB 37.680 37.680 37.585 0.095 RESID 176 (N): H 8.400 8.400 8.623 -0.223 RESID 177 (N): N 118.450 118.450 116.527 1.923 RESID 177 (N): HA 4.550 4.550 4.455 0.095 RESID 177 (N): CA 56.000 56.000 56.615 -0.615 RESID 177 (N): CB 38.030 38.030 38.487 -0.458 RESID 177 (N): H 8.590 8.590 8.410 0.180 RESID 178 (F): C 177.640 177.640 177.185 0.455 RESID 178 (F): CA 60.890 60.890 59.907 0.983 RESID 179 (V): N 120.360 120.360 122.678 -2.318 RESID 179 (V): HA 3.440 3.440 3.193 0.247 RESID 179 (V): C 176.790 176.790 177.925 -1.135 RESID 179 (V): CA 67.570 67.570 66.566 1.004 RESID 179 (V): CB 31.950 31.950 31.166 0.784 RESID 179 (V): H 8.900 8.900 7.241 1.659 RESID 180 (H): N 116.660 116.660 117.420 -0.760 RESID 180 (H): HA 4.300 4.300 4.265 0.035 RESID 180 (H): C 176.980 176.980 176.988 -0.008 RESID 180 (H): CA 59.300 59.300 58.174 1.126 RESID 180 (H): CB 28.350 28.350 30.376 -2.026 RESID 180 (H): H 8.370 8.370 7.881 0.489 RESID 181 (D): N 118.500 118.500 120.265 -1.765 RESID 181 (D): HA 4.540 4.540 4.483 0.057 RESID 181 (D): C 176.030 176.030 178.104 -2.074 RESID 181 (D): CA 57.230 57.230 57.934 -0.704 RESID 181 (D): CB 40.980 40.980 41.328 -0.348 RESID 181 (D): H 7.530 7.530 7.806 -0.276 RESID 182 (C): N 119.410 119.410 117.994 1.416 RESID 182 (C): HA 4.670 4.670 4.511 0.159 RESID 182 (C): C 177.170 177.170 177.172 -0.002 RESID 182 (C): CA 58.660 58.660 61.250 -2.590 RESID 182 (C): CB 40.730 40.730 26.226 14.504 RESID 182 (C): H 8.030 8.030 8.432 -0.402 RESID 183 (V): N 124.440 124.440 121.839 2.601 RESID 183 (V): HA 3.610 3.610 3.677 -0.067 RESID 183 (V): C 176.980 176.980 177.727 -0.747 RESID 183 (V): CA 66.470 66.470 66.441 0.029 RESID 183 (V): CB 31.920 31.920 30.767 1.153 RESID 183 (V): H 9.150 9.150 7.608 1.542 RESID 184 (N): N 115.940 115.940 118.346 -2.406 RESID 184 (N): HA 4.280 4.280 4.388 -0.108 RESID 184 (N): C 177.630 177.630 178.023 -0.393 RESID 184 (N): CA 56.550 56.550 56.238 0.312 RESID 184 (N): CB 38.820 38.820 38.379 0.441 RESID 184 (N): H 7.640 7.640 7.640 -0.000 RESID 185 (I): N 116.240 116.240 119.918 -3.678 RESID 185 (I): HA 3.790 3.790 3.831 -0.041 RESID 185 (I): C 177.450 177.450 177.832 -0.382 RESID 185 (I): CA 61.530 61.530 63.193 -1.663 RESID 185 (I): CB 37.060 37.060 36.469 0.591 RESID 185 (I): H 8.310 8.310 7.531 0.779 RESID 186 (T): N 117.950 117.950 116.951 0.999 RESID 186 (T): HA 4.010 4.010 4.092 -0.082 RESID 186 (T): C 177.170 177.170 176.878 0.292 RESID 186 (T): CA 68.360 68.360 67.022 1.337 RESID 186 (T): CB 68.220 68.220 68.737 -0.517 RESID 186 (T): H 7.980 7.980 7.787 0.193 RESID 187 (V): N 118.820 118.820 118.767 0.053 RESID 187 (V): HA 3.770 3.770 3.909 -0.139 RESID 187 (V): C 177.150 177.150 177.847 -0.697 RESID 187 (V): CA 66.040 66.040 65.400 0.640 RESID 187 (V): CB 31.310 31.310 31.543 -0.233 RESID 187 (V): H 8.510 8.510 8.023 0.487 RESID 188 (K): N 120.040 120.040 119.157 0.883 RESID 188 (K): HA 4.240 4.240 4.009 0.231 RESID 188 (K): C 176.870 176.870 177.220 -0.350 RESID 188 (K): CA 57.250 57.250 58.142 -0.893 RESID 188 (K): CB 32.550 32.550 32.367 0.183 RESID 188 (K): H 7.400 7.400 7.464 -0.064 RESID 199 (E): N 120.200 120.200 122.023 -1.823 RESID 199 (E): HA 4.320 4.320 3.494 0.826 RESID 199 (E): C 175.350 175.350 175.146 0.204 RESID 199 (E): CA 56.160 56.160 55.624 0.535 RESID 199 (E): CB 30.890 30.890 29.904 0.986 RESID 199 (E): H 8.210 8.210 8.209 0.001 RESID 200 (N): N 116.110 116.110 116.637 -0.527 RESID 200 (N): HA 4.490 4.490 4.321 0.169 RESID 200 (N): C 174.550 174.550 173.957 0.593 RESID 200 (N): CA 53.650 53.650 53.384 0.266 RESID 200 (N): CB 37.650 37.650 37.440 0.210 RESID 200 (N): H 8.550 8.550 8.264 0.286 RESID 201 (F): N 118.760 118.760 114.029 4.731 RESID 201 (F): HA 5.250 5.250 4.537 0.713 RESID 201 (F): C 176.890 176.890 177.117 -0.227 RESID 201 (F): CA 56.260 56.260 57.180 -0.920 RESID 201 (F): CB 39.450 39.450 39.792 -0.342 RESID 201 (F): H 8.070 8.070 7.220 0.850 RESID 202 (T): N 114.850 114.850 113.330 1.520 RESID 202 (T): HA 4.580 4.580 4.555 0.025 RESID 202 (T): C 175.130 175.130 175.696 -0.566 RESID 202 (T): CA 60.520 60.520 60.997 -0.477 RESID 202 (T): CB 71.820 71.820 71.278 0.542 RESID 202 (T): H 9.400 9.400 8.455 0.945 RESID 203 (E): N 119.840 119.840 119.652 0.188 RESID 203 (E): HA 4.040 4.040 4.101 -0.061 RESID 203 (E): C 178.710 178.710 178.660 0.050 RESID 203 (E): CA 59.770 59.770 60.063 -0.293 RESID 203 (E): CB 29.200 29.200 29.448 -0.248 RESID 203 (E): H 9.020 9.020 8.855 0.165 RESID 204 (T): N 115.470 115.470 115.558 -0.088 RESID 204 (T): HA 3.810 3.810 4.167 -0.357 RESID 204 (T): C 175.160 175.160 176.386 -1.226 RESID 204 (T): CA 66.190 66.190 65.630 0.560 RESID 204 (T): CB 68.840 68.840 68.513 0.327 RESID 204 (T): H 7.940 7.940 7.810 0.130 RESID 205 (D): N 119.510 119.510 123.214 -3.704 RESID 205 (D): HA 4.480 4.480 4.636 -0.156 RESID 205 (D): C 177.520 177.520 178.390 -0.870 RESID 205 (D): CA 57.500 57.500 57.302 0.198 RESID 205 (D): CB 41.510 41.510 40.606 0.904 RESID 205 (D): H 7.560 7.560 7.916 -0.356 RESID 206 (I): N 119.500 119.500 118.635 0.865 RESID 206 (I): HA 3.460 3.460 3.784 -0.324 RESID 206 (I): C 177.090 177.090 177.944 -0.854 RESID 206 (I): CA 64.570 64.570 65.236 -0.666 RESID 206 (I): CB 37.290 37.290 37.840 -0.550 RESID 206 (I): H 8.160 8.160 7.824 0.336 RESID 207 (K): N 119.160 119.160 120.391 -1.231 RESID 207 (K): HA 4.050 4.050 4.394 -0.344 RESID 207 (K): C 179.780 179.780 178.754 1.026 RESID 207 (K): CA 59.090 59.090 58.559 0.531 RESID 207 (K): CB 32.180 32.180 32.105 0.075 RESID 207 (K): H 7.670 7.670 7.435 0.235 RESID 208 (I): N 119.070 119.070 120.154 -1.084 RESID 208 (I): HA 3.760 3.760 3.695 0.065 RESID 208 (I): C 177.870 177.870 177.886 -0.016 RESID 208 (I): CA 63.980 63.980 65.058 -1.078 RESID 208 (I): CB 37.780 37.780 37.951 -0.171 RESID 208 (I): H 7.690 7.690 7.402 0.288 RESID 209 (M): N 118.890 118.890 119.215 -0.325 RESID 209 (M): HA 3.760 3.760 3.634 0.126 RESID 209 (M): C 177.920 177.920 177.799 0.121 RESID 209 (M): CA 59.020 59.020 58.824 0.196 RESID 209 (M): CB 32.990 32.990 32.052 0.938 RESID 209 (M): H 8.850 8.850 8.603 0.247 RESID 210 (E): N 117.940 117.940 118.667 -0.727 RESID 210 (E): HA 3.670 3.670 3.960 -0.290 RESID 210 (E): C 178.230 178.230 179.113 -0.883 RESID 210 (E): CA 60.740 60.740 59.502 1.238 RESID 210 (E): CB 28.930 28.930 29.397 -0.467 RESID 210 (E): H 8.540 8.540 7.823 0.717 RESID 211 (R): N 116.430 116.430 119.630 -3.200 RESID 211 (R): HA 4.200 4.200 4.134 0.066 RESID 211 (R): C 179.080 179.080 178.808 0.272 RESID 211 (R): CA 58.390 58.390 58.696 -0.306 RESID 211 (R): CB 30.430 30.430 30.086 0.344 RESID 211 (R): H 7.240 7.240 7.599 -0.359 RESID 212 (V): N 120.190 120.190 120.591 -0.401 RESID 212 (V): HA 3.470 3.470 3.521 -0.051 RESID 212 (V): C 177.760 177.760 177.931 -0.171 RESID 212 (V): CA 66.300 66.300 66.498 -0.197 RESID 212 (V): CB 32.790 32.790 31.026 1.764 RESID 212 (V): H 8.050 8.050 8.251 -0.201 RESID 213 (V): N 119.080 119.080 118.222 0.858 RESID 213 (V): HA 3.680 3.680 3.582 0.098 RESID 213 (V): C 177.530 177.530 177.541 -0.011 RESID 213 (V): CA 65.980 65.980 66.407 -0.427 RESID 213 (V): CB 31.040 31.040 31.557 -0.517 RESID 213 (V): H 9.200 9.200 8.071 1.129 RESID 214 (E): N 120.860 120.860 120.955 -0.095 RESID 214 (E): HA 3.550 3.550 3.922 -0.372 RESID 214 (E): C 177.540 177.540 178.624 -1.084 RESID 214 (E): CA 60.980 60.980 59.610 1.370 RESID 214 (E): CB 29.190 29.190 29.658 -0.468 RESID 214 (E): H 7.880 7.880 7.824 0.056 RESID 215 (Q): N 114.450 114.450 117.788 -3.338 RESID 215 (Q): HA 3.960 3.960 4.094 -0.134 RESID 215 (Q): C 178.900 178.900 178.460 0.440 RESID 215 (Q): CA 58.610 58.610 58.148 0.462 RESID 215 (Q): CB 27.690 27.690 27.987 -0.297 RESID 215 (Q): H 7.060 7.060 8.047 -0.987 RESID 216 (M): N 119.440 119.440 118.726 0.714 RESID 216 (M): HA 4.140 4.140 4.226 -0.086 RESID 216 (M): C 178.310 178.310 177.947 0.363 RESID 216 (M): CA 59.710 59.710 58.581 1.129 RESID 216 (M): CB 34.550 34.550 32.144 2.406 RESID 216 (M): H 7.920 7.920 7.590 0.330 RESID 217 (C): N 118.970 118.970 118.605 0.365 RESID 217 (C): HA 4.380 4.380 4.189 0.191 RESID 217 (C): C 176.910 176.910 177.091 -0.181 RESID 217 (C): CA 59.860 59.860 62.497 -2.637 RESID 217 (C): CB 41.940 41.940 26.740 15.200 RESID 217 (C): H 9.240 9.240 7.745 1.495 RESID 218 (I): N 123.890 123.890 118.097 5.793 RESID 218 (I): HA 3.500 3.500 3.818 -0.318 RESID 218 (I): C 177.990 177.990 177.536 0.454 RESID 218 (I): CA 66.820 66.820 65.208 1.612 RESID 218 (I): CB 38.080 38.080 37.237 0.843 RESID 218 (I): H 8.310 8.310 7.550 0.760 RESID 219 (T): N 118.720 118.720 114.249 4.471 RESID 219 (T): HA 3.900 3.900 3.877 0.023 RESID 219 (T): C 176.710 176.710 176.781 -0.071 RESID 219 (T): CA 67.190 67.190 67.215 -0.025 RESID 219 (T): CB 68.130 68.130 68.648 -0.519 RESID 219 (T): H 8.080 8.080 8.260 -0.180 RESID 220 (Q): N 122.330 122.330 119.541 2.789 RESID 220 (Q): HA 3.620 3.620 4.125 -0.505 RESID 220 (Q): C 177.170 177.170 177.862 -0.692 RESID 220 (Q): CA 58.660 58.660 59.478 -0.818 RESID 220 (Q): CB 28.140 28.140 28.501 -0.361 RESID 220 (Q): H 8.750 8.750 7.549 1.201 RESID 221 (Y): N 120.710 120.710 121.773 -1.063 RESID 221 (Y): HA 2.880 2.880 4.339 -1.459 RESID 221 (Y): C 178.180 178.180 177.943 0.237 RESID 221 (Y): CA 62.050 62.050 60.555 1.495 RESID 221 (Y): CB 36.970 36.970 38.023 -1.053 RESID 221 (Y): H 8.610 8.610 7.544 1.066 RESID 222 (Q): N 120.070 120.070 116.785 3.285 RESID 222 (Q): HA 3.710 3.710 3.658 0.052 RESID 222 (Q): C 178.660 178.660 178.797 -0.137 RESID 222 (Q): CA 59.080 59.080 58.409 0.671 RESID 222 (Q): CB 27.470 27.470 27.545 -0.075 RESID 222 (Q): H 8.210 8.210 8.783 -0.573 RESID 223 (R): N 118.900 118.900 120.196 -1.296 RESID 223 (R): HA 3.950 3.950 4.123 -0.173 RESID 223 (R): C 179.570 179.570 178.527 1.043 RESID 223 (R): CA 59.190 59.190 59.045 0.145 RESID 223 (R): CB 30.440 30.440 30.317 0.123 RESID 223 (R): H 8.030 8.030 7.577 0.453 RESID 224 (E): N 117.480 117.480 120.116 -2.636 RESID 224 (E): HA 4.010 4.010 4.002 0.008 RESID 224 (E): C 178.890 178.890 178.929 -0.039 RESID 224 (E): CA 57.740 57.740 59.673 -1.933 RESID 224 (E): CB 29.890 29.890 29.520 0.370 RESID 224 (E): H 8.260 8.260 8.384 -0.124 RESID 225 (S): N 114.930 114.930 114.840 0.090 RESID 225 (S): HA 3.950 3.950 4.204 -0.254 RESID 225 (S): C 175.620 175.620 176.891 -1.271 RESID 225 (S): CA 61.020 61.020 61.480 -0.460 RESID 225 (S): CB 62.680 62.680 62.914 -0.234 RESID 225 (S): H 8.310 8.310 8.539 -0.229 RESID 226 (Q): N 120.300 120.300 119.815 0.485 RESID 226 (Q): HA 4.120 4.120 4.064 0.056 RESID 226 (Q): C 177.260 177.260 178.483 -1.223 RESID 226 (Q): CA 57.910 57.910 58.873 -0.963 RESID 226 (Q): CB 28.280 28.280 28.517 -0.237 RESID 226 (Q): H 7.620 7.620 7.509 0.111 RESID 227 (A): N 120.920 120.920 121.940 -1.020 RESID 227 (A): HA 4.150 4.150 4.162 -0.012 RESID 227 (A): C 178.710 178.710 179.579 -0.869 RESID 227 (A): CA 53.900 53.900 54.706 -0.806 RESID 227 (A): CB 18.480 18.480 18.461 0.019 RESID 227 (A): H 7.590 7.590 7.853 -0.263 RESID 228 (Y): N 118.610 118.610 120.372 -1.762 RESID 228 (Y): HA 4.210 4.210 4.370 -0.160 RESID 228 (Y): C 176.800 176.800 176.792 0.008 RESID 228 (Y): CA 59.850 59.850 61.508 -1.658 RESID 228 (Y): CB 38.680 38.680 38.797 -0.117 RESID 228 (Y): H 7.920 7.920 8.409 -0.489 RESID 229 (Y): N 118.570 118.570 117.597 0.973 RESID 229 (Y): HA 4.360 4.360 4.106 0.254 RESID 229 (Y): C 176.350 176.350 178.030 -1.680 RESID 229 (Y): CA 59.010 59.010 61.486 -2.476 RESID 229 (Y): CB 38.220 38.220 38.884 -0.664 RESID 229 (Y): H 7.860 7.860 8.245 -0.385 RESID 230 (Q): N 119.850 119.850 117.409 2.441 RESID 230 (Q): HA 4.210 4.210 4.185 0.025 RESID 230 (Q): C 176.050 176.050 176.913 -0.863 RESID 230 (Q): CA 56.250 56.250 57.939 -1.689 RESID 230 (Q): CB 28.860 28.860 29.764 -0.904 RESID 230 (Q): H 7.920 7.920 7.858 0.062 RESID 231 (R): N 120.850 120.850 119.823 1.027 RESID 231 (R): HA 4.240 4.240 4.509 -0.269 RESID 231 (R): C 176.890 176.890 174.588 2.302 RESID 231 (R): CA 56.640 56.640 54.718 1.922 RESID 231 (R): CB 30.690 30.690 31.418 -0.728 RESID 231 (R): H 7.980 7.980 7.805 0.175 RESID 232 (G): N 109.450 109.450 110.952 -1.502 RESID 232 (G): C 173.560 173.560 173.769 -0.209 RESID 232 (G): CA 45.140 45.140 44.780 0.360 RESID 232 (G): H 8.250 8.250 8.622 -0.372 RESID 233 (A): N 124.050 124.050 126.645 -2.595 RESID 233 (A): HA 4.340 4.340 4.785 -0.445 RESID 233 (A): C 176.870 176.870 177.320 -0.450 RESID 233 (A): CA 52.390 52.390 51.652 0.738 RESID 233 (A): CB 19.440 19.440 20.060 -0.620 RESID 233 (A): H 8.080 8.080 8.206 -0.126 N HA C CA CB H RESID 94 (L): 2.440 -0.748 1.439 1.609 -1.956 -0.526 RESID 95 (V): 0.632 -0.095 ----- -0.801 0.328 -0.169 RESID 96 (P): ----- -0.267 1.279 0.070 -0.070 ----- RESID 97 (R): 4.019 -0.708 2.313 1.352 -0.818 -0.315 RESID 98 (G): 0.784 ----- 1.204 0.103 ----- 0.108 RESID 99 (S): -3.602 -0.127 0.665 0.905 0.715 0.245 RESID 100 (H): -5.486 -0.236 0.609 -0.161 -0.867 0.037 RESID 101 (M): -1.026 -0.366 1.416 0.713 -2.571 -0.256 RESID 102 (S): -0.431 -0.192 0.949 0.164 -1.384 0.026 RESID 103 (N): -0.643 -0.042 0.109 0.673 1.895 -0.267 RESID 104 (K): 3.772 0.566 ----- -2.308 0.079 0.580 RESID 105 (P): ----- 0.057 0.300 -1.433 -0.114 ----- RESID 106 (S): 2.776 -0.243 1.071 0.482 -1.840 0.476 RESID 107 (K): 2.827 -0.128 ----- 0.423 1.903 -0.002 RESID 108 (P): ----- -0.011 -0.126 0.319 -0.324 ----- RESID 109 (K): 0.610 -0.209 0.514 0.668 0.030 0.082 RESID 110 (T): -4.032 -0.057 -0.701 -0.021 0.786 -0.410 RESID 111 (N): -3.068 -0.134 0.326 0.389 -0.661 -0.073 RESID 112 (M): -0.929 -0.084 0.108 0.236 -1.220 -0.246 RESID 113 (K): -3.831 -0.339 0.507 0.369 0.479 -0.297 RESID 114 (H): -4.067 0.173 -1.031 -0.924 0.603 -0.267 RESID 115 (V): -0.745 -0.068 -0.300 -0.681 0.241 0.056 RESID 116 (A): -0.821 -0.260 1.096 0.475 -0.834 0.363 RESID 117 (G): 1.842 ----- -0.703 -0.386 ----- -1.786 RESID 118 (A): 1.113 -0.407 1.793 0.237 -0.799 0.052 RESID 119 (A): 0.652 -0.403 2.125 -0.029 -1.110 0.150 RESID 120 (A): -0.252 -0.995 0.715 -0.076 -1.020 -2.387 RESID 121 (A): -1.052 -0.886 0.827 0.472 -1.231 -2.368 RESID 122 (G): -1.798 ----- -0.056 0.415 ----- -0.023 RESID 123 (A): -2.029 -0.529 0.995 0.590 -1.221 0.047 RESID 124 (V): -2.913 -0.371 1.488 0.139 -0.275 -0.230 RESID 125 (V): -0.557 -0.490 0.993 -0.045 -1.880 -0.029 RESID 126 (G): 2.349 ----- 0.289 -0.402 ----- -0.598 RESID 127 (G): -1.283 ----- 0.701 -1.110 ----- 0.347 RESID 128 (L): -0.913 -0.230 0.761 -0.406 -1.584 -0.342 RESID 129 (G): 2.613 ----- -0.396 1.150 ----- 0.097 RESID 130 (G): 0.244 ----- 0.102 0.252 ----- 0.154 RESID 131 (Y): -0.597 -0.075 0.426 1.229 -0.593 0.036 RESID 132 (M): -1.440 -0.095 -1.670 -0.705 1.359 0.786 RESID 133 (L): -8.026 -0.161 1.506 -0.841 1.621 -0.293 RESID 134 (G): 1.041 ----- -0.875 0.317 ----- 1.101 RESID 135 (S): -1.687 -0.045 0.518 1.078 -1.366 0.259 RESID 136 (V): -1.631 0.156 0.089 0.026 -0.222 0.062 RESID 137 (M): -2.148 0.063 0.084 -0.470 1.132 0.247 RESID 138 (S): -0.986 -0.242 0.112 0.644 -0.503 0.048 RESID 139 (R): 3.318 -0.345 ----- 1.307 ----- 0.102 RESID 140 (P): ----- -0.164 -0.686 -0.085 -0.054 ----- RESID 141 (L): 4.514 -0.050 -0.535 -0.862 -2.029 0.631 RESID 142 (I): 1.808 -0.151 -1.344 -0.785 0.437 -1.122 RESID 143 (H): -0.732 0.408 0.044 -2.076 -0.428 -0.083 RESID 144 (F): 0.528 -0.360 0.120 1.760 0.285 1.492 RESID 145 (G): 1.137 ----- -0.916 0.663 ----- 0.318 RESID 146 (N): -4.361 -0.258 -0.797 0.647 0.853 -0.724 RESID 147 (D): -2.089 0.076 -0.659 -0.060 0.098 -0.108 RESID 148 (Y): -0.776 0.103 0.438 -0.486 -1.032 -0.030 RESID 149 (E): 0.653 -0.312 -1.170 0.282 0.402 0.143 RESID 150 (D): -2.502 -0.248 0.086 1.096 0.138 -0.384 RESID 151 (R): 1.071 -0.177 -1.178 0.756 -0.580 0.211 RESID 152 (Y): -1.458 -0.156 2.300 0.304 0.270 0.342 RESID 153 (Y): -0.722 0.216 -0.607 -0.022 -0.217 0.427 RESID 154 (R): -0.964 -0.021 0.781 0.898 -0.384 0.011 RESID 155 (E): -0.115 -0.247 0.182 0.121 -0.291 0.440 RESID 156 (N): -2.120 -0.150 -1.175 0.784 2.129 -0.282 RESID 157 (M): 1.594 -0.752 -0.915 1.784 0.349 0.103 RESID 158 (Y): -3.515 -0.026 -0.149 -0.231 -1.151 -0.511 RESID 159 (R): 0.713 0.140 1.198 0.985 1.517 0.888 RESID 160 (Y): 0.554 0.405 ----- -0.399 -3.935 0.155 RESID 161 (P): ----- -0.016 -0.485 0.996 -0.487 ----- RESID 162 (N): -1.530 0.041 -2.422 -2.281 -1.308 -0.123 RESID 163 (Q): -5.194 0.043 0.304 -0.540 2.895 -0.552 RESID 164 (V): -1.903 0.435 0.205 -2.018 -0.908 0.445 RESID 165 (Y): -2.536 0.641 0.194 -0.219 2.150 0.129 RESID 166 (Y): -6.918 -0.351 ----- 0.988 -0.220 -0.116 RESID 167 (R): ----- 0.256 ----- -1.008 -0.472 ----- RESID 168 (P): ----- 0.431 0.377 1.617 0.285 ----- RESID 169 (V): 0.608 0.914 ----- 0.610 1.091 0.063 RESID 170 (D): ----- ----- -2.544 -0.677 -1.626 ----- RESID 171 (Q): 0.212 0.486 ----- -1.633 ----- 0.756 RESID 173 (S): ----- 0.054 ----- 1.757 -0.350 ----- RESID 174 (N): ----- 0.028 -2.809 -1.349 1.044 ----- RESID 175 (Q): -1.964 ----- -0.630 -0.926 ----- -0.288 RESID 176 (N): 0.642 -0.021 0.708 0.164 0.095 -0.223 RESID 177 (N): 1.923 0.095 ----- -0.615 -0.458 0.180 RESID 178 (F): ----- ----- 0.455 0.983 ----- ----- RESID 179 (V): -2.318 0.247 -1.135 1.004 0.784 1.659 RESID 180 (H): -0.760 0.035 -0.008 1.126 -2.026 0.489 RESID 181 (D): -1.765 0.057 -2.074 -0.704 -0.348 -0.276 RESID 182 (C): 1.416 0.159 -0.002 -2.590 14.504 -0.402 RESID 183 (V): 2.601 -0.067 -0.747 0.029 1.153 1.542 RESID 184 (N): -2.406 -0.108 -0.393 0.312 0.441 -0.000 RESID 185 (I): -3.678 -0.041 -0.382 -1.663 0.591 0.779 RESID 186 (T): 0.999 -0.082 0.292 1.337 -0.517 0.193 RESID 187 (V): 0.053 -0.139 -0.697 0.640 -0.233 0.487 RESID 188 (K): 0.883 0.231 -0.350 -0.893 0.183 -0.064 RESID 199 (E): -1.823 0.826 0.204 0.535 0.986 0.001 RESID 200 (N): -0.527 0.169 0.593 0.266 0.210 0.286 RESID 201 (F): 4.731 0.713 -0.227 -0.920 -0.342 0.850 RESID 202 (T): 1.520 0.025 -0.566 -0.477 0.542 0.945 RESID 203 (E): 0.188 -0.061 0.050 -0.293 -0.248 0.165 RESID 204 (T): -0.088 -0.357 -1.226 0.560 0.327 0.130 RESID 205 (D): -3.704 -0.156 -0.870 0.198 0.904 -0.356 RESID 206 (I): 0.865 -0.324 -0.854 -0.666 -0.550 0.336 RESID 207 (K): -1.231 -0.344 1.026 0.531 0.075 0.235 RESID 208 (I): -1.084 0.065 -0.016 -1.078 -0.171 0.288 RESID 209 (M): -0.325 0.126 0.121 0.196 0.938 0.247 RESID 210 (E): -0.727 -0.290 -0.883 1.238 -0.467 0.717 RESID 211 (R): -3.200 0.066 0.272 -0.306 0.344 -0.359 RESID 212 (V): -0.401 -0.051 -0.171 -0.197 1.764 -0.201 RESID 213 (V): 0.858 0.098 -0.011 -0.427 -0.517 1.129 RESID 214 (E): -0.095 -0.372 -1.084 1.370 -0.468 0.056 RESID 215 (Q): -3.338 -0.134 0.440 0.462 -0.297 -0.987 RESID 216 (M): 0.714 -0.086 0.363 1.129 2.406 0.330 RESID 217 (C): 0.365 0.191 -0.181 -2.637 15.200 1.495 RESID 218 (I): 5.793 -0.318 0.454 1.612 0.843 0.760 RESID 219 (T): 4.471 0.023 -0.071 -0.025 -0.519 -0.180 RESID 220 (Q): 2.789 -0.505 -0.692 -0.818 -0.361 1.201 RESID 221 (Y): -1.063 -1.459 0.237 1.495 -1.053 1.066 RESID 222 (Q): 3.285 0.052 -0.137 0.671 -0.075 -0.573 RESID 223 (R): -1.296 -0.173 1.043 0.145 0.123 0.453 RESID 224 (E): -2.636 0.008 -0.039 -1.933 0.370 -0.124 RESID 225 (S): 0.090 -0.254 -1.271 -0.460 -0.234 -0.229 RESID 226 (Q): 0.485 0.056 -1.223 -0.963 -0.237 0.111 RESID 227 (A): -1.020 -0.012 -0.869 -0.806 0.019 -0.263 RESID 228 (Y): -1.762 -0.160 0.008 -1.658 -0.117 -0.489 RESID 229 (Y): 0.973 0.254 -1.680 -2.476 -0.664 -0.385 RESID 230 (Q): 2.441 0.025 -0.863 -1.689 -0.904 0.062 RESID 231 (R): 1.027 -0.269 2.302 1.922 -0.728 0.175 RESID 232 (G): -1.502 ----- -0.209 0.360 ----- -0.372 RESID 233 (A): -2.595 -0.445 -0.450 0.738 -0.620 -0.126 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 119 Average Difference: 0.423 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 138 Average Difference: 0.087 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 119 Average Difference: 0.006 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 130 Average Difference: -0.017 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 2.223 ppm Count: 115 Average Difference: -0.138 +/- 2.228 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 119 Average Difference: -0.061 +/- 0.616 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 111.078 -0.568 RESID 93 (G): C 173.680 173.680 174.365 -0.685 RESID 93 (G): CA 45.150 45.150 44.806 0.344 RESID 93 (G): H 8.410 8.410 8.070 0.340 RESID 94 (L): N 121.790 121.790 122.882 -1.092 RESID 94 (L): HA 4.360 4.360 4.258 0.102 RESID 94 (L): C 177.120 177.120 177.360 -0.240 RESID 94 (L): CA 54.970 54.970 55.378 -0.408 RESID 94 (L): CB 42.380 42.380 42.715 -0.335 RESID 94 (L): H 8.100 8.100 8.212 -0.112 RESID 95 (V): N 123.550 123.550 125.224 -1.674 RESID 95 (V): HA 4.380 4.380 4.352 0.028 RESID 95 (V): CA 59.800 59.800 59.897 -0.097 RESID 95 (V): CB 32.550 32.550 31.695 0.855 RESID 95 (V): H 8.200 8.200 8.295 -0.095 RESID 96 (P): HA 4.390 4.390 4.535 -0.145 RESID 96 (P): C 176.840 176.840 176.276 0.564 RESID 96 (P): CA 63.040 63.040 62.590 0.450 RESID 96 (P): CB 32.080 32.080 32.241 -0.161 RESID 97 (R): N 122.000 122.000 120.191 1.809 RESID 97 (R): HA 4.300 4.300 4.522 -0.222 RESID 97 (R): C 176.970 176.970 176.791 0.179 RESID 97 (R): CA 56.300 56.300 55.473 0.827 RESID 97 (R): CB 30.810 30.810 31.147 -0.337 RESID 97 (R): H 8.490 8.490 8.413 0.077 RESID 98 (G): N 110.160 110.160 108.438 1.722 RESID 98 (G): C 173.990 173.990 173.835 0.155 RESID 98 (G): CA 45.140 45.140 44.840 0.300 RESID 98 (G): H 8.460 8.460 8.387 0.073 RESID 99 (S): N 115.360 115.360 117.131 -1.771 RESID 99 (S): HA 4.420 4.420 4.644 -0.224 RESID 99 (S): C 174.380 174.380 174.391 -0.011 RESID 99 (S): CA 58.240 58.240 57.600 0.640 RESID 99 (S): CB 63.840 63.840 63.900 -0.060 RESID 99 (S): H 8.220 8.220 8.490 -0.270 RESID 100 (H): N 120.670 120.670 125.951 -5.281 RESID 100 (H): HA 4.700 4.700 4.705 -0.005 RESID 100 (H): C 174.540 174.540 173.770 0.770 RESID 100 (H): CA 55.590 55.590 56.572 -0.982 RESID 100 (H): CB 29.370 29.370 31.412 -2.042 RESID 100 (H): H 8.580 8.580 8.681 -0.101 RESID 101 (M): N 121.760 121.760 124.793 -3.033 RESID 101 (M): HA 4.480 4.480 4.591 -0.111 RESID 101 (M): C 175.990 175.990 175.792 0.198 RESID 101 (M): CA 55.430 55.430 54.480 0.951 RESID 101 (M): CB 32.880 32.880 34.160 -1.280 RESID 101 (M): H 8.360 8.360 8.118 0.242 RESID 102 (S): N 117.190 117.190 119.662 -2.472 RESID 102 (S): HA 4.470 4.470 4.388 0.082 RESID 102 (S): C 174.070 174.070 174.159 -0.089 RESID 102 (S): CA 58.140 58.140 58.274 -0.134 RESID 102 (S): CB 63.790 63.790 63.576 0.214 RESID 102 (S): H 8.400 8.400 8.629 -0.229 RESID 103 (N): N 121.100 121.100 124.137 -3.037 RESID 103 (N): HA 4.710 4.710 4.816 -0.106 RESID 103 (N): C 174.720 174.720 174.699 0.021 RESID 103 (N): CA 53.020 53.020 53.037 -0.017 RESID 103 (N): CB 38.900 38.900 40.650 -1.750 RESID 103 (N): H 8.460 8.460 8.402 0.058 RESID 104 (K): N 122.740 122.740 125.498 -2.758 RESID 104 (K): HA 4.590 4.590 4.397 0.193 RESID 104 (K): CA 54.190 54.190 55.249 -1.060 RESID 104 (K): CB 32.540 32.540 32.175 0.365 RESID 104 (K): H 8.270 8.270 8.513 -0.243 RESID 105 (P): HA 4.450 4.450 4.387 0.063 RESID 105 (P): C 176.860 176.860 177.285 -0.425 RESID 105 (P): CA 63.010 63.010 64.035 -1.025 RESID 105 (P): CB 32.130 32.130 32.203 -0.073 RESID 106 (S): N 116.950 116.950 112.274 4.676 RESID 106 (S): HA 4.440 4.440 4.571 -0.131 RESID 106 (S): C 174.080 174.080 172.573 1.507 RESID 106 (S): CA 58.060 58.060 57.532 0.528 RESID 106 (S): CB 63.990 63.990 64.144 -0.154 RESID 106 (S): H 8.460 8.460 7.511 0.949 RESID 107 (K): N 124.140 124.140 122.242 1.898 RESID 107 (K): HA 4.610 4.610 4.667 -0.057 RESID 107 (K): CA 54.190 54.190 54.122 0.068 RESID 107 (K): CB 32.590 32.590 32.510 0.080 RESID 107 (K): H 8.350 8.350 8.302 0.048 RESID 108 (P): HA 4.410 4.410 4.442 -0.032 RESID 108 (P): C 176.770 176.770 176.526 0.244 RESID 108 (P): CA 62.960 62.960 62.729 0.231 RESID 108 (P): CB 32.180 32.180 32.227 -0.047 RESID 109 (K): N 121.980 121.980 122.360 -0.380 RESID 109 (K): HA 4.330 4.330 4.539 -0.209 RESID 109 (K): C 176.780 176.780 176.680 0.100 RESID 109 (K): CA 56.350 56.350 55.272 1.078 RESID 109 (K): CB 32.940 32.940 33.584 -0.645 RESID 109 (K): H 8.520 8.520 8.421 0.099 RESID 110 (T): N 115.200 115.200 117.829 -2.629 RESID 110 (T): HA 4.330 4.330 4.355 -0.025 RESID 110 (T): C 173.910 173.910 174.627 -0.717 RESID 110 (T): CA 61.620 61.620 62.231 -0.611 RESID 110 (T): CB 69.940 69.940 69.346 0.594 RESID 110 (T): H 8.140 8.140 8.490 -0.350 RESID 111 (N): N 121.260 121.260 126.066 -4.806 RESID 111 (N): HA 4.710 4.710 4.918 -0.208 RESID 111 (N): C 174.990 174.990 173.614 1.376 RESID 111 (N): CA 53.050 53.050 53.293 -0.243 RESID 111 (N): CB 38.680 38.680 39.717 -1.037 RESID 111 (N): H 8.550 8.550 8.650 -0.100 RESID 112 (M): N 121.220 121.220 122.739 -1.519 RESID 112 (M): HA 4.430 4.430 4.638 -0.208 RESID 112 (M): C 175.960 175.960 174.462 1.498 RESID 112 (M): CA 55.430 55.430 55.150 0.280 RESID 112 (M): CB 32.810 32.810 34.668 -1.858 RESID 112 (M): H 8.340 8.340 8.312 0.028 RESID 113 (K): N 122.300 122.300 123.864 -1.564 RESID 113 (K): HA 4.240 4.240 4.668 -0.428 RESID 113 (K): C 176.120 176.120 174.803 1.317 RESID 113 (K): CA 56.350 56.350 56.647 -0.297 RESID 113 (K): CB 33.020 33.020 33.578 -0.558 RESID 113 (K): H 8.310 8.310 8.321 -0.011 RESID 114 (H): N 120.480 120.480 120.732 -0.252 RESID 114 (H): HA 4.680 4.680 4.879 -0.199 RESID 114 (H): C 174.320 174.320 174.465 -0.145 RESID 114 (H): CA 55.400 55.400 55.537 -0.137 RESID 114 (H): CB 29.420 29.420 31.744 -2.324 RESID 114 (H): H 8.500 8.500 8.339 0.161 RESID 115 (V): N 122.560 122.560 121.329 1.231 RESID 115 (V): HA 4.090 4.090 4.420 -0.330 RESID 115 (V): C 175.460 175.460 175.423 0.037 RESID 115 (V): CA 61.980 61.980 61.667 0.313 RESID 115 (V): CB 32.860 32.860 33.416 -0.556 RESID 115 (V): H 8.160 8.160 8.540 -0.380 RESID 116 (A): N 128.130 128.130 127.565 0.565 RESID 116 (A): HA 4.290 4.290 4.723 -0.433 RESID 116 (A): C 178.010 178.010 177.061 0.949 RESID 116 (A): CA 52.590 52.590 51.942 0.648 RESID 116 (A): CB 19.220 19.220 20.485 -1.265 RESID 116 (A): H 8.460 8.460 8.351 0.109 RESID 117 (G): N 108.640 108.640 108.260 0.380 RESID 117 (G): C 173.850 173.850 173.693 0.157 RESID 117 (G): CA 45.120 45.120 45.338 -0.218 RESID 117 (G): H 8.380 8.380 8.485 -0.105 RESID 118 (A): N 123.750 123.750 123.414 0.336 RESID 118 (A): HA 4.280 4.280 4.816 -0.536 RESID 118 (A): C 177.620 177.620 176.889 0.731 RESID 118 (A): CA 52.460 52.460 51.573 0.887 RESID 118 (A): CB 19.280 19.280 20.087 -0.807 RESID 118 (A): H 8.140 8.140 8.018 0.122 RESID 119 (A): N 123.160 123.160 123.399 -0.239 RESID 119 (A): HA 4.280 4.280 4.671 -0.391 RESID 119 (A): C 177.550 177.550 176.427 1.123 RESID 119 (A): CA 52.430 52.430 52.127 0.303 RESID 119 (A): CB 19.050 19.050 19.942 -0.892 RESID 119 (A): H 8.290 8.290 8.462 -0.172 RESID 120 (A): N 123.190 123.190 123.252 -0.062 RESID 120 (A): HA 4.270 4.270 4.348 -0.078 RESID 120 (A): C 177.490 177.490 175.629 1.861 RESID 120 (A): CA 52.340 52.340 52.431 -0.091 RESID 120 (A): CB 19.140 19.140 19.826 -0.686 RESID 120 (A): H 8.190 8.190 8.266 -0.076 RESID 121 (A): N 123.140 123.140 124.379 -1.239 RESID 121 (A): HA 4.270 4.270 4.599 -0.329 RESID 121 (A): C 178.170 178.170 177.615 0.555 RESID 121 (A): CA 52.630 52.630 52.055 0.575 RESID 121 (A): CB 19.050 19.050 19.904 -0.854 RESID 121 (A): H 8.220 8.220 8.509 -0.289 RESID 122 (G): N 107.870 107.870 110.504 -2.634 RESID 122 (G): C 173.660 173.660 173.266 0.394 RESID 122 (G): CA 45.130 45.130 44.644 0.486 RESID 122 (G): H 8.290 8.290 8.277 0.013 RESID 123 (A): N 123.440 123.440 124.490 -1.050 RESID 123 (A): HA 4.340 4.340 4.614 -0.274 RESID 123 (A): C 177.530 177.530 175.563 1.967 RESID 123 (A): CA 52.300 52.300 51.443 0.857 RESID 123 (A): CB 19.440 19.440 21.079 -1.639 RESID 123 (A): H 8.050 8.050 7.994 0.056 RESID 124 (V): N 119.580 119.580 120.832 -1.252 RESID 124 (V): HA 4.110 4.110 4.343 -0.233 RESID 124 (V): C 176.310 176.310 175.643 0.667 RESID 124 (V): CA 62.180 62.180 62.089 0.091 RESID 124 (V): CB 32.740 32.740 32.845 -0.105 RESID 124 (V): H 8.120 8.120 8.274 -0.154 RESID 125 (V): N 124.550 124.550 126.037 -1.487 RESID 125 (V): HA 4.090 4.090 4.306 -0.216 RESID 125 (V): C 176.620 176.620 176.519 0.101 RESID 125 (V): CA 62.410 62.410 61.995 0.415 RESID 125 (V): CB 32.650 32.650 33.206 -0.556 RESID 125 (V): H 8.260 8.260 8.393 -0.133 RESID 126 (G): N 113.040 113.040 114.011 -0.971 RESID 126 (G): C 174.620 174.620 175.085 -0.465 RESID 126 (G): CA 45.260 45.260 45.747 -0.487 RESID 126 (G): H 8.550 8.550 8.757 -0.207 RESID 127 (G): N 108.320 108.320 106.777 1.543 RESID 127 (G): C 174.310 174.310 175.319 -1.009 RESID 127 (G): CA 45.290 45.290 45.581 -0.291 RESID 127 (G): H 8.240 8.240 8.353 -0.113 RESID 128 (L): N 121.600 121.600 121.915 -0.315 RESID 128 (L): HA 4.330 4.330 4.526 -0.196 RESID 128 (L): C 177.960 177.960 177.998 -0.038 RESID 128 (L): CA 55.000 55.000 55.210 -0.210 RESID 128 (L): CB 42.370 42.370 42.544 -0.174 RESID 128 (L): H 8.220 8.220 7.766 0.454 RESID 129 (G): N 109.570 109.570 107.046 2.524 RESID 129 (G): C 174.680 174.680 174.862 -0.182 RESID 129 (G): CA 46.070 46.070 45.654 0.416 RESID 129 (G): H 8.490 8.490 8.335 0.155 RESID 130 (G): N 108.930 108.930 107.257 1.673 RESID 130 (G): C 173.790 173.790 173.730 0.060 RESID 130 (G): CA 45.090 45.090 44.758 0.332 RESID 130 (G): H 8.310 8.310 7.984 0.326 RESID 131 (Y): N 117.690 117.690 118.680 -0.990 RESID 131 (Y): HA 4.460 4.460 4.587 -0.127 RESID 131 (Y): C 175.500 175.500 175.426 0.074 RESID 131 (Y): CA 57.990 57.990 57.026 0.964 RESID 131 (Y): CB 39.980 39.980 40.083 -0.103 RESID 131 (Y): H 7.770 7.770 7.674 0.096 RESID 132 (M): N 120.920 120.920 122.540 -1.620 RESID 132 (M): HA 4.520 4.520 4.649 -0.129 RESID 132 (M): C 172.910 172.910 174.659 -1.749 RESID 132 (M): CA 53.730 53.730 54.716 -0.986 RESID 132 (M): CB 34.590 34.590 33.081 1.509 RESID 132 (M): H 9.060 9.060 8.544 0.516 RESID 133 (L): N 121.230 121.230 128.817 -7.587 RESID 133 (L): HA 4.490 4.490 4.778 -0.288 RESID 133 (L): C 178.220 178.220 176.579 1.641 RESID 133 (L): CA 53.370 53.370 54.362 -0.992 RESID 133 (L): CB 43.570 43.570 42.365 1.205 RESID 133 (L): H 8.070 8.070 8.387 -0.317 RESID 134 (G): N 114.740 114.740 114.922 -0.182 RESID 134 (G): C 172.560 172.560 173.694 -1.134 RESID 134 (G): CA 44.970 44.970 44.935 0.035 RESID 134 (G): H 9.330 9.330 8.886 0.444 RESID 135 (S): N 112.910 112.910 114.327 -1.417 RESID 135 (S): HA 4.470 4.470 4.465 0.005 RESID 135 (S): C 175.420 175.420 173.755 1.665 RESID 135 (S): CA 58.410 58.410 57.123 1.287 RESID 135 (S): CB 63.990 63.990 65.123 -1.133 RESID 135 (S): H 8.320 8.320 7.770 0.550 RESID 136 (V): N 121.940 121.940 124.013 -2.073 RESID 136 (V): HA 4.060 4.060 4.079 -0.019 RESID 136 (V): C 175.950 175.950 175.637 0.313 RESID 136 (V): CA 63.900 63.900 64.057 -0.157 RESID 136 (V): CB 32.160 32.160 31.989 0.171 RESID 136 (V): H 8.490 8.490 8.680 -0.190 RESID 137 (M): N 125.490 125.490 125.338 0.152 RESID 137 (M): HA 4.800 4.800 4.886 -0.086 RESID 137 (M): C 175.290 175.290 175.246 0.044 RESID 137 (M): CA 53.640 53.640 53.395 0.245 RESID 137 (M): CB 36.990 36.990 35.101 1.889 RESID 137 (M): H 8.840 8.840 8.700 0.140 RESID 138 (S): N 116.140 116.140 115.769 0.371 RESID 138 (S): HA 4.330 4.330 4.447 -0.117 RESID 138 (S): C 174.340 174.340 174.082 0.258 RESID 138 (S): CA 58.700 58.700 58.093 0.608 RESID 138 (S): CB 63.090 63.090 63.899 -0.809 RESID 138 (S): H 8.410 8.410 8.348 0.062 RESID 139 (R): N 125.960 125.960 122.288 3.672 RESID 139 (R): HA 4.420 4.420 4.779 -0.359 RESID 139 (R): CA 54.950 54.950 53.263 1.687 RESID 139 (R): H 8.630 8.630 8.544 0.086 RESID 140 (P): HA 4.370 4.370 4.554 -0.184 RESID 140 (P): C 176.060 176.060 176.639 -0.579 RESID 140 (P): CA 62.450 62.450 62.432 0.018 RESID 140 (P): CB 32.250 32.250 32.283 -0.033 RESID 141 (L): N 125.110 125.110 118.352 6.758 RESID 141 (L): HA 4.570 4.570 4.610 -0.040 RESID 141 (L): C 175.950 175.950 176.523 -0.573 RESID 141 (L): CA 54.370 54.370 55.116 -0.746 RESID 141 (L): CB 40.290 40.290 42.379 -2.089 RESID 141 (L): H 8.660 8.660 8.019 0.641 RESID 142 (I): N 122.550 122.550 120.761 1.789 RESID 142 (I): HA 3.960 3.960 4.165 -0.205 RESID 142 (I): C 173.690 173.690 174.506 -0.816 RESID 142 (I): CA 59.170 59.170 59.436 -0.266 RESID 142 (I): CB 39.730 39.730 39.735 -0.005 RESID 142 (I): H 7.080 7.080 8.519 -1.439 RESID 143 (H): N 122.200 122.200 121.245 0.955 RESID 143 (H): HA 4.900 4.900 4.605 0.295 RESID 143 (H): C 174.570 174.570 174.038 0.532 RESID 143 (H): CA 54.120 54.120 54.662 -0.542 RESID 143 (H): CB 29.190 29.190 29.020 0.170 RESID 143 (H): H 8.320 8.320 7.867 0.453 RESID 144 (F): N 125.520 125.520 125.453 0.067 RESID 144 (F): HA 4.190 4.190 4.549 -0.359 RESID 144 (F): C 176.970 176.970 176.504 0.466 RESID 144 (F): CA 59.940 59.940 58.677 1.263 RESID 144 (F): CB 40.040 40.040 39.880 0.160 RESID 144 (F): H 10.200 10.200 8.302 1.898 RESID 145 (G): N 108.640 108.640 107.196 1.444 RESID 145 (G): C 173.200 173.200 173.786 -0.586 RESID 145 (G): CA 45.660 45.660 44.760 0.900 RESID 145 (G): H 9.010 9.010 8.565 0.445 RESID 146 (N): N 114.690 114.690 118.991 -4.301 RESID 146 (N): HA 4.860 4.860 5.087 -0.227 RESID 146 (N): C 174.220 174.220 174.881 -0.661 RESID 146 (N): CA 52.540 52.540 52.606 -0.066 RESID 146 (N): CB 41.480 41.480 40.954 0.526 RESID 146 (N): H 7.290 7.290 8.129 -0.839 RESID 147 (D): N 123.680 123.680 125.414 -1.734 RESID 147 (D): HA 4.420 4.420 4.466 -0.046 RESID 147 (D): C 177.620 177.620 178.090 -0.470 RESID 147 (D): CA 57.750 57.750 57.702 0.048 RESID 147 (D): CB 41.050 41.050 40.677 0.373 RESID 147 (D): H 8.970 8.970 9.141 -0.171 RESID 148 (Y): N 119.920 119.920 120.467 -0.547 RESID 148 (Y): HA 4.210 4.210 4.261 -0.051 RESID 148 (Y): C 177.990 177.990 177.354 0.636 RESID 148 (Y): CA 61.630 61.630 61.485 0.145 RESID 148 (Y): CB 37.570 37.570 38.684 -1.114 RESID 148 (Y): H 8.350 8.350 8.255 0.095 RESID 149 (E): N 119.510 119.510 118.394 1.116 RESID 149 (E): HA 3.520 3.520 3.778 -0.258 RESID 149 (E): C 177.750 177.750 179.046 -1.296 RESID 149 (E): CA 59.780 59.780 59.902 -0.122 RESID 149 (E): CB 29.370 29.370 28.802 0.568 RESID 149 (E): H 8.240 8.240 7.917 0.323 RESID 150 (D): N 117.840 117.840 120.246 -2.406 RESID 150 (D): HA 4.650 4.650 4.936 -0.286 RESID 150 (D): C 178.970 178.970 178.796 0.174 RESID 150 (D): CA 58.630 58.630 57.597 1.033 RESID 150 (D): CB 41.040 41.040 41.073 -0.033 RESID 150 (D): H 7.980 7.980 8.454 -0.474 RESID 151 (R): N 119.690 119.690 118.678 1.012 RESID 151 (R): HA 3.980 3.980 4.096 -0.116 RESID 151 (R): C 177.590 177.590 178.490 -0.900 RESID 151 (R): CA 59.510 59.510 59.135 0.375 RESID 151 (R): CB 29.870 29.870 29.706 0.164 RESID 151 (R): H 8.110 8.110 7.706 0.404 RESID 152 (Y): N 121.040 121.040 122.747 -1.707 RESID 152 (Y): HA 3.850 3.850 3.856 -0.006 RESID 152 (Y): C 179.570 179.570 177.613 1.957 RESID 152 (Y): CA 61.980 61.980 61.813 0.167 RESID 152 (Y): CB 38.480 38.480 38.027 0.453 RESID 152 (Y): H 8.420 8.420 8.238 0.182 RESID 153 (Y): N 119.300 119.300 119.728 -0.428 RESID 153 (Y): HA 4.260 4.260 4.179 0.081 RESID 153 (Y): C 176.530 176.530 176.838 -0.308 RESID 153 (Y): CA 61.260 61.260 61.247 0.013 RESID 153 (Y): CB 38.490 38.490 38.402 0.088 RESID 153 (Y): H 8.820 8.820 8.074 0.746 RESID 154 (R): N 116.710 116.710 118.249 -1.539 RESID 154 (R): HA 3.710 3.710 3.626 0.084 RESID 154 (R): C 179.210 179.210 178.908 0.302 RESID 154 (R): CA 59.760 59.760 58.694 1.066 RESID 154 (R): CB 29.640 29.640 30.480 -0.840 RESID 154 (R): H 7.700 7.700 7.431 0.269 RESID 155 (E): N 115.840 115.840 118.211 -2.371 RESID 155 (E): HA 4.080 4.080 4.128 -0.048 RESID 155 (E): C 177.470 177.470 178.231 -0.761 RESID 155 (E): CA 57.960 57.960 58.181 -0.221 RESID 155 (E): CB 29.970 29.970 29.260 0.710 RESID 155 (E): H 8.050 8.050 8.172 -0.122 RESID 156 (N): N 115.060 115.060 117.246 -2.186 RESID 156 (N): HA 4.610 4.610 4.774 -0.164 RESID 156 (N): C 174.980 174.980 175.532 -0.552 RESID 156 (N): CA 54.290 54.290 53.258 1.032 RESID 156 (N): CB 40.820 40.820 38.567 2.253 RESID 156 (N): H 7.540 7.540 7.864 -0.324 RESID 157 (M): N 119.300 119.300 118.827 0.473 RESID 157 (M): HA 3.600 3.600 4.546 -0.946 RESID 157 (M): C 176.300 176.300 177.281 -0.981 RESID 157 (M): CA 59.740 59.740 58.317 1.423 RESID 157 (M): CB 32.290 32.290 32.514 -0.224 RESID 157 (M): H 7.550 7.550 7.190 0.360 RESID 158 (Y): N 114.090 114.090 118.056 -3.966 RESID 158 (Y): HA 4.210 4.210 4.267 -0.057 RESID 158 (Y): C 175.940 175.940 175.944 -0.004 RESID 158 (Y): CA 59.100 59.100 59.300 -0.200 RESID 158 (Y): CB 36.470 36.470 37.784 -1.314 RESID 158 (Y): H 7.620 7.620 7.962 -0.342 RESID 159 (R): N 118.560 118.560 117.824 0.736 RESID 159 (R): HA 4.050 4.050 3.812 0.238 RESID 159 (R): C 176.560 176.560 175.346 1.214 RESID 159 (R): CA 56.220 56.220 55.238 0.982 RESID 159 (R): CB 30.520 30.520 28.884 1.636 RESID 159 (R): H 7.480 7.480 6.733 0.747 RESID 160 (Y): N 120.140 120.140 119.090 1.050 RESID 160 (Y): HA 5.060 5.060 4.642 0.418 RESID 160 (Y): CA 54.140 54.140 54.336 -0.196 RESID 160 (Y): CB 35.900 35.900 39.433 -3.533 RESID 160 (Y): H 7.400 7.400 7.148 0.252 RESID 161 (P): HA 4.650 4.650 4.684 -0.034 RESID 161 (P): C 175.530 175.530 175.681 -0.151 RESID 161 (P): CA 63.670 63.670 62.773 0.896 RESID 161 (P): CB 32.920 32.920 33.596 -0.677 RESID 162 (N): N 115.570 115.570 114.569 1.001 RESID 162 (N): HA 4.740 4.740 4.766 -0.026 RESID 162 (N): C 172.810 172.810 173.807 -0.997 RESID 162 (N): CA 51.610 51.610 52.835 -1.225 RESID 162 (N): CB 37.810 37.810 40.039 -2.229 RESID 162 (N): H 8.480 8.480 8.500 -0.020 RESID 163 (Q): N 113.330 113.330 117.639 -4.309 RESID 163 (Q): HA 4.500 4.500 4.494 0.006 RESID 163 (Q): C 174.750 174.750 173.771 0.979 RESID 163 (Q): CA 54.150 54.150 54.687 -0.537 RESID 163 (Q): CB 33.940 33.940 31.944 1.996 RESID 163 (Q): H 7.310 7.310 7.714 -0.404 RESID 164 (V): N 112.180 112.180 121.405 -9.225 RESID 164 (V): HA 4.870 4.870 4.207 0.663 RESID 164 (V): C 173.940 173.940 173.679 0.261 RESID 164 (V): CA 58.590 58.590 59.867 -1.277 RESID 164 (V): CB 33.750 33.750 34.348 -0.598 RESID 164 (V): H 8.550 8.550 8.207 0.344 RESID 165 (Y): N 120.850 120.850 125.426 -4.576 RESID 165 (Y): HA 5.570 5.570 4.814 0.756 RESID 165 (Y): C 174.570 174.570 174.547 0.023 RESID 165 (Y): CA 57.020 57.020 56.601 0.419 RESID 165 (Y): CB 41.700 41.700 39.530 2.170 RESID 165 (Y): H 8.240 8.240 8.012 0.228 RESID 166 (Y): N 111.060 111.060 118.264 -7.204 RESID 166 (Y): HA 4.780 4.780 5.088 -0.308 RESID 166 (Y): CA 55.860 55.860 55.542 0.318 RESID 166 (Y): CB 40.310 40.310 40.361 -0.051 RESID 166 (Y): H 8.570 8.570 8.353 0.217 RESID 167 (R): HA 4.610 4.610 4.589 0.021 RESID 167 (R): CA 53.390 53.390 52.544 0.846 RESID 167 (R): CB 29.880 29.880 32.406 -2.526 RESID 168 (P): HA 4.590 4.590 4.273 0.317 RESID 168 (P): C 178.080 178.080 177.057 1.023 RESID 168 (P): CA 63.450 63.450 62.298 1.152 RESID 168 (P): CB 32.590 32.590 32.391 0.199 RESID 169 (V): N 119.390 119.390 115.552 3.838 RESID 169 (V): HA 4.260 4.260 3.674 0.586 RESID 169 (V): CA 64.950 64.950 63.385 1.565 RESID 169 (V): CB 32.420 32.420 31.348 1.073 RESID 169 (V): H 8.620 8.620 7.844 0.776 RESID 170 (D): C 173.380 173.380 174.936 -1.556 RESID 170 (D): CA 53.170 53.170 54.041 -0.871 RESID 170 (D): CB 38.660 38.660 38.472 0.188 RESID 171 (Q): N 120.230 120.230 116.562 3.668 RESID 171 (Q): HA 4.440 4.440 4.256 0.184 RESID 171 (Q): CA 53.480 53.480 54.239 -0.759 RESID 171 (Q): H 7.940 7.940 7.113 0.827 RESID 173 (S): HA 4.580 4.580 4.559 0.021 RESID 173 (S): CA 59.150 59.150 57.772 1.378 RESID 173 (S): CB 64.020 64.020 64.881 -0.861 RESID 174 (N): HA 4.720 4.720 4.895 -0.175 RESID 174 (N): C 173.900 173.900 175.982 -2.082 RESID 174 (N): CA 52.270 52.270 52.174 0.096 RESID 174 (N): CB 40.220 40.220 39.927 0.293 RESID 175 (Q): N 119.830 119.830 121.176 -1.346 RESID 175 (Q): C 176.830 176.830 177.532 -0.702 RESID 175 (Q): CA 59.030 59.030 59.822 -0.792 RESID 175 (Q): H 8.620 8.620 8.793 -0.173 RESID 176 (N): N 117.150 117.150 116.353 0.797 RESID 176 (N): HA 4.210 4.210 4.265 -0.055 RESID 176 (N): C 177.870 177.870 177.215 0.655 RESID 176 (N): CA 56.490 56.490 56.606 -0.116 RESID 176 (N): CB 37.680 37.680 37.671 0.009 RESID 176 (N): H 8.400 8.400 8.652 -0.252 RESID 177 (N): N 118.450 118.450 117.269 1.181 RESID 177 (N): HA 4.550 4.550 4.465 0.085 RESID 177 (N): CA 56.000 56.000 56.982 -0.982 RESID 177 (N): CB 38.030 38.030 38.438 -0.408 RESID 177 (N): H 8.590 8.590 8.446 0.144 RESID 178 (F): C 177.640 177.640 177.503 0.137 RESID 178 (F): CA 60.890 60.890 60.302 0.588 RESID 179 (V): N 120.360 120.360 121.185 -0.825 RESID 179 (V): HA 3.440 3.440 3.309 0.131 RESID 179 (V): C 176.790 176.790 178.223 -1.433 RESID 179 (V): CA 67.570 67.570 66.400 1.170 RESID 179 (V): CB 31.950 31.950 30.486 1.464 RESID 179 (V): H 8.900 8.900 7.567 1.333 RESID 180 (H): N 116.660 116.660 118.400 -1.740 RESID 180 (H): HA 4.300 4.300 4.231 0.069 RESID 180 (H): C 176.980 176.980 177.032 -0.052 RESID 180 (H): CA 59.300 59.300 59.422 -0.122 RESID 180 (H): CB 28.350 28.350 30.550 -2.200 RESID 180 (H): H 8.370 8.370 8.247 0.123 RESID 181 (D): N 118.500 118.500 119.951 -1.451 RESID 181 (D): HA 4.540 4.540 4.471 0.069 RESID 181 (D): C 176.030 176.030 178.196 -2.166 RESID 181 (D): CA 57.230 57.230 57.189 0.041 RESID 181 (D): CB 40.980 40.980 41.264 -0.284 RESID 181 (D): H 7.530 7.530 8.006 -0.476 RESID 182 (C): N 119.410 119.410 117.327 2.083 RESID 182 (C): HA 4.670 4.670 4.448 0.222 RESID 182 (C): C 177.170 177.170 177.030 0.140 RESID 182 (C): CA 58.660 58.660 61.182 -2.522 RESID 182 (C): CB 40.730 40.730 26.171 14.559 RESID 182 (C): H 8.030 8.030 8.379 -0.349 RESID 183 (V): N 124.440 124.440 121.802 2.638 RESID 183 (V): HA 3.610 3.610 3.801 -0.191 RESID 183 (V): C 176.980 176.980 177.283 -0.303 RESID 183 (V): CA 66.470 66.470 65.617 0.853 RESID 183 (V): CB 31.920 31.920 31.442 0.478 RESID 183 (V): H 9.150 9.150 7.620 1.530 RESID 184 (N): N 115.940 115.940 117.544 -1.604 RESID 184 (N): HA 4.280 4.280 4.448 -0.168 RESID 184 (N): C 177.630 177.630 177.407 0.223 RESID 184 (N): CA 56.550 56.550 55.870 0.680 RESID 184 (N): CB 38.820 38.820 38.162 0.658 RESID 184 (N): H 7.640 7.640 7.390 0.250 RESID 185 (I): N 116.240 116.240 120.570 -4.330 RESID 185 (I): HA 3.790 3.790 3.792 -0.002 RESID 185 (I): C 177.450 177.450 177.780 -0.330 RESID 185 (I): CA 61.530 61.530 63.742 -2.212 RESID 185 (I): CB 37.060 37.060 36.566 0.494 RESID 185 (I): H 8.310 8.310 7.437 0.873 RESID 186 (T): N 117.950 117.950 116.631 1.319 RESID 186 (T): HA 4.010 4.010 4.143 -0.133 RESID 186 (T): C 177.170 177.170 176.706 0.464 RESID 186 (T): CA 68.360 68.360 66.996 1.364 RESID 186 (T): CB 68.220 68.220 68.702 -0.482 RESID 186 (T): H 7.980 7.980 7.622 0.358 RESID 187 (V): N 118.820 118.820 117.653 1.167 RESID 187 (V): HA 3.770 3.770 3.981 -0.211 RESID 187 (V): C 177.150 177.150 177.250 -0.100 RESID 187 (V): CA 66.040 66.040 65.255 0.785 RESID 187 (V): CB 31.310 31.310 31.556 -0.246 RESID 187 (V): H 8.510 8.510 7.521 0.989 RESID 188 (K): N 120.040 120.040 117.919 2.121 RESID 188 (K): HA 4.240 4.240 4.180 0.060 RESID 188 (K): C 176.870 176.870 177.196 -0.326 RESID 188 (K): CA 57.250 57.250 57.309 -0.058 RESID 188 (K): CB 32.550 32.550 32.553 -0.003 RESID 188 (K): H 7.400 7.400 7.418 -0.018 RESID 199 (E): N 120.200 120.200 121.945 -1.745 RESID 199 (E): HA 4.320 4.320 3.445 0.875 RESID 199 (E): C 175.350 175.350 174.950 0.400 RESID 199 (E): CA 56.160 56.160 55.574 0.586 RESID 199 (E): CB 30.890 30.890 29.929 0.961 RESID 199 (E): H 8.210 8.210 8.108 0.102 RESID 200 (N): N 116.110 116.110 115.706 0.404 RESID 200 (N): HA 4.490 4.490 4.301 0.189 RESID 200 (N): C 174.550 174.550 174.005 0.545 RESID 200 (N): CA 53.650 53.650 53.548 0.102 RESID 200 (N): CB 37.650 37.650 37.620 0.030 RESID 200 (N): H 8.550 8.550 8.265 0.285 RESID 201 (F): N 118.760 118.760 114.585 4.175 RESID 201 (F): HA 5.250 5.250 4.468 0.782 RESID 201 (F): C 176.890 176.890 176.809 0.081 RESID 201 (F): CA 56.260 56.260 57.139 -0.879 RESID 201 (F): CB 39.450 39.450 39.810 -0.360 RESID 201 (F): H 8.070 8.070 7.269 0.801 RESID 202 (T): N 114.850 114.850 116.538 -1.688 RESID 202 (T): HA 4.580 4.580 4.497 0.083 RESID 202 (T): C 175.130 175.130 175.746 -0.616 RESID 202 (T): CA 60.520 60.520 62.479 -1.959 RESID 202 (T): CB 71.820 71.820 70.180 1.639 RESID 202 (T): H 9.400 9.400 8.395 1.005 RESID 203 (E): N 119.840 119.840 120.665 -0.825 RESID 203 (E): HA 4.040 4.040 4.028 0.012 RESID 203 (E): C 178.710 178.710 178.091 0.619 RESID 203 (E): CA 59.770 59.770 59.631 0.139 RESID 203 (E): CB 29.200 29.200 29.428 -0.228 RESID 203 (E): H 9.020 9.020 8.831 0.189 RESID 204 (T): N 115.470 115.470 114.445 1.025 RESID 204 (T): HA 3.810 3.810 4.226 -0.416 RESID 204 (T): C 175.160 175.160 176.078 -0.918 RESID 204 (T): CA 66.190 66.190 66.055 0.136 RESID 204 (T): CB 68.840 68.840 68.487 0.353 RESID 204 (T): H 7.940 7.940 8.263 -0.323 RESID 205 (D): N 119.510 119.510 122.808 -3.298 RESID 205 (D): HA 4.480 4.480 4.531 -0.051 RESID 205 (D): C 177.520 177.520 178.494 -0.974 RESID 205 (D): CA 57.500 57.500 57.151 0.349 RESID 205 (D): CB 41.510 41.510 40.161 1.349 RESID 205 (D): H 7.560 7.560 8.411 -0.851 RESID 206 (I): N 119.500 119.500 119.190 0.310 RESID 206 (I): HA 3.460 3.460 3.848 -0.388 RESID 206 (I): C 177.090 177.090 178.067 -0.977 RESID 206 (I): CA 64.570 64.570 65.246 -0.676 RESID 206 (I): CB 37.290 37.290 37.873 -0.583 RESID 206 (I): H 8.160 8.160 8.081 0.080 RESID 207 (K): N 119.160 119.160 120.562 -1.402 RESID 207 (K): HA 4.050 4.050 4.087 -0.036 RESID 207 (K): C 179.780 179.780 178.781 0.999 RESID 207 (K): CA 59.090 59.090 59.499 -0.409 RESID 207 (K): CB 32.180 32.180 32.424 -0.244 RESID 207 (K): H 7.670 7.670 7.533 0.137 RESID 208 (I): N 119.070 119.070 120.202 -1.132 RESID 208 (I): HA 3.760 3.760 3.720 0.040 RESID 208 (I): C 177.870 177.870 177.832 0.038 RESID 208 (I): CA 63.980 63.980 65.299 -1.319 RESID 208 (I): CB 37.780 37.780 37.842 -0.062 RESID 208 (I): H 7.690 7.690 7.349 0.341 RESID 209 (M): N 118.890 118.890 118.161 0.729 RESID 209 (M): HA 3.760 3.760 3.523 0.237 RESID 209 (M): C 177.920 177.920 177.649 0.271 RESID 209 (M): CA 59.020 59.020 58.276 0.744 RESID 209 (M): CB 32.990 32.990 31.850 1.140 RESID 209 (M): H 8.850 8.850 8.560 0.290 RESID 210 (E): N 117.940 117.940 118.122 -0.182 RESID 210 (E): HA 3.670 3.670 4.008 -0.338 RESID 210 (E): C 178.230 178.230 178.758 -0.528 RESID 210 (E): CA 60.740 60.740 59.909 0.831 RESID 210 (E): CB 28.930 28.930 29.195 -0.265 RESID 210 (E): H 8.540 8.540 7.826 0.714 RESID 211 (R): N 116.430 116.430 119.333 -2.903 RESID 211 (R): HA 4.200 4.200 4.064 0.136 RESID 211 (R): C 179.080 179.080 178.664 0.416 RESID 211 (R): CA 58.390 58.390 58.075 0.315 RESID 211 (R): CB 30.430 30.430 29.277 1.153 RESID 211 (R): H 7.240 7.240 7.304 -0.064 RESID 212 (V): N 120.190 120.190 119.893 0.297 RESID 212 (V): HA 3.470 3.470 3.568 -0.098 RESID 212 (V): C 177.760 177.760 177.745 0.015 RESID 212 (V): CA 66.300 66.300 65.603 0.697 RESID 212 (V): CB 32.790 32.790 31.540 1.250 RESID 212 (V): H 8.050 8.050 8.165 -0.115 RESID 213 (V): N 119.080 119.080 119.260 -0.180 RESID 213 (V): HA 3.680 3.680 3.536 0.144 RESID 213 (V): C 177.530 177.530 177.577 -0.047 RESID 213 (V): CA 65.980 65.980 67.272 -1.292 RESID 213 (V): CB 31.040 31.040 31.544 -0.503 RESID 213 (V): H 9.200 9.200 7.353 1.847 RESID 214 (E): N 120.860 120.860 120.497 0.363 RESID 214 (E): HA 3.550 3.550 3.918 -0.368 RESID 214 (E): C 177.540 177.540 178.783 -1.243 RESID 214 (E): CA 60.980 60.980 59.915 1.065 RESID 214 (E): CB 29.190 29.190 29.661 -0.471 RESID 214 (E): H 7.880 7.880 8.181 -0.301 RESID 215 (Q): N 114.450 114.450 117.062 -2.612 RESID 215 (Q): HA 3.960 3.960 4.053 -0.093 RESID 215 (Q): C 178.900 178.900 178.671 0.229 RESID 215 (Q): CA 58.610 58.610 58.431 0.179 RESID 215 (Q): CB 27.690 27.690 27.988 -0.298 RESID 215 (Q): H 7.060 7.060 8.303 -1.243 RESID 216 (M): N 119.440 119.440 119.006 0.434 RESID 216 (M): HA 4.140 4.140 4.277 -0.137 RESID 216 (M): C 178.310 178.310 177.901 0.409 RESID 216 (M): CA 59.710 59.710 56.818 2.892 RESID 216 (M): CB 34.550 34.550 31.839 2.711 RESID 216 (M): H 7.920 7.920 7.263 0.657 RESID 217 (C): N 118.970 118.970 119.810 -0.840 RESID 217 (C): HA 4.380 4.380 4.040 0.340 RESID 217 (C): C 176.910 176.910 177.252 -0.342 RESID 217 (C): CA 59.860 59.860 63.784 -3.924 RESID 217 (C): CB 41.940 41.940 26.309 15.631 RESID 217 (C): H 9.240 9.240 8.046 1.194 RESID 218 (I): N 123.890 123.890 117.201 6.689 RESID 218 (I): HA 3.500 3.500 3.739 -0.239 RESID 218 (I): C 177.990 177.990 177.667 0.323 RESID 218 (I): CA 66.820 66.820 65.273 1.547 RESID 218 (I): CB 38.080 38.080 37.049 1.031 RESID 218 (I): H 8.310 8.310 7.671 0.639 RESID 219 (T): N 118.720 118.720 114.609 4.111 RESID 219 (T): HA 3.900 3.900 3.867 0.033 RESID 219 (T): C 176.710 176.710 176.781 -0.071 RESID 219 (T): CA 67.190 67.190 66.686 0.504 RESID 219 (T): CB 68.130 68.130 68.374 -0.244 RESID 219 (T): H 8.080 8.080 7.785 0.295 RESID 220 (Q): N 122.330 122.330 120.040 2.290 RESID 220 (Q): HA 3.620 3.620 4.117 -0.497 RESID 220 (Q): C 177.170 177.170 177.855 -0.685 RESID 220 (Q): CA 58.660 58.660 58.485 0.175 RESID 220 (Q): CB 28.140 28.140 28.544 -0.404 RESID 220 (Q): H 8.750 8.750 7.753 0.997 RESID 221 (Y): N 120.710 120.710 122.560 -1.850 RESID 221 (Y): HA 2.880 2.880 4.220 -1.340 RESID 221 (Y): C 178.180 178.180 177.822 0.358 RESID 221 (Y): CA 62.050 62.050 60.627 1.423 RESID 221 (Y): CB 36.970 36.970 38.261 -1.291 RESID 221 (Y): H 8.610 8.610 8.062 0.548 RESID 222 (Q): N 120.070 120.070 116.940 3.130 RESID 222 (Q): HA 3.710 3.710 3.772 -0.062 RESID 222 (Q): C 178.660 178.660 178.802 -0.142 RESID 222 (Q): CA 59.080 59.080 58.213 0.867 RESID 222 (Q): CB 27.470 27.470 27.625 -0.155 RESID 222 (Q): H 8.210 8.210 8.758 -0.548 RESID 223 (R): N 118.900 118.900 119.501 -0.601 RESID 223 (R): HA 3.950 3.950 4.146 -0.196 RESID 223 (R): C 179.570 179.570 179.006 0.564 RESID 223 (R): CA 59.190 59.190 59.239 -0.049 RESID 223 (R): CB 30.440 30.440 30.333 0.107 RESID 223 (R): H 8.030 8.030 7.525 0.505 RESID 224 (E): N 117.480 117.480 119.566 -2.086 RESID 224 (E): HA 4.010 4.010 4.270 -0.260 RESID 224 (E): C 178.890 178.890 178.713 0.177 RESID 224 (E): CA 57.740 57.740 58.377 -0.637 RESID 224 (E): CB 29.890 29.890 29.384 0.506 RESID 224 (E): H 8.260 8.260 8.257 0.003 RESID 225 (S): N 114.930 114.930 116.946 -2.016 RESID 225 (S): HA 3.950 3.950 4.210 -0.260 RESID 225 (S): C 175.620 175.620 176.212 -0.592 RESID 225 (S): CA 61.020 61.020 62.514 -1.494 RESID 225 (S): CB 62.680 62.680 62.822 -0.142 RESID 225 (S): H 8.310 8.310 8.589 -0.279 RESID 226 (Q): N 120.300 120.300 120.108 0.192 RESID 226 (Q): HA 4.120 4.120 3.998 0.122 RESID 226 (Q): C 177.260 177.260 178.325 -1.065 RESID 226 (Q): CA 57.910 57.910 58.438 -0.528 RESID 226 (Q): CB 28.280 28.280 28.158 0.122 RESID 226 (Q): H 7.620 7.620 7.774 -0.153 RESID 227 (A): N 120.920 120.920 122.213 -1.293 RESID 227 (A): HA 4.150 4.150 4.122 0.028 RESID 227 (A): C 178.710 178.710 179.424 -0.714 RESID 227 (A): CA 53.900 53.900 54.540 -0.640 RESID 227 (A): CB 18.480 18.480 18.348 0.132 RESID 227 (A): H 7.590 7.590 7.504 0.086 RESID 228 (Y): N 118.610 118.610 121.305 -2.695 RESID 228 (Y): HA 4.210 4.210 4.562 -0.352 RESID 228 (Y): C 176.800 176.800 177.732 -0.932 RESID 228 (Y): CA 59.850 59.850 60.384 -0.534 RESID 228 (Y): CB 38.680 38.680 38.502 0.178 RESID 228 (Y): H 7.920 7.920 8.319 -0.399 RESID 229 (Y): N 118.570 118.570 117.901 0.669 RESID 229 (Y): HA 4.360 4.360 3.900 0.460 RESID 229 (Y): C 176.350 176.350 177.117 -0.767 RESID 229 (Y): CA 59.010 59.010 60.792 -1.782 RESID 229 (Y): CB 38.220 38.220 38.763 -0.543 RESID 229 (Y): H 7.860 7.860 8.474 -0.614 RESID 230 (Q): N 119.850 119.850 118.190 1.660 RESID 230 (Q): HA 4.210 4.210 4.311 -0.101 RESID 230 (Q): C 176.050 176.050 176.270 -0.220 RESID 230 (Q): CA 56.250 56.250 56.761 -0.511 RESID 230 (Q): CB 28.860 28.860 30.106 -1.246 RESID 230 (Q): H 7.920 7.920 7.559 0.361 RESID 231 (R): N 120.850 120.850 117.803 3.047 RESID 231 (R): HA 4.240 4.240 4.800 -0.560 RESID 231 (R): C 176.890 176.890 175.254 1.636 RESID 231 (R): CA 56.640 56.640 55.138 1.502 RESID 231 (R): CB 30.690 30.690 33.566 -2.876 RESID 231 (R): H 7.980 7.980 8.577 -0.597 RESID 232 (G): N 109.450 109.450 107.235 2.215 RESID 232 (G): C 173.560 173.560 172.868 0.692 RESID 232 (G): CA 45.140 45.140 44.973 0.167 RESID 232 (G): H 8.250 8.250 8.174 0.076 RESID 233 (A): N 124.050 124.050 122.645 1.405 RESID 233 (A): HA 4.340 4.340 4.576 -0.236 RESID 233 (A): C 176.870 176.870 178.295 -1.425 RESID 233 (A): CA 52.390 52.390 52.672 -0.282 RESID 233 (A): CB 19.440 19.440 18.655 0.785 RESID 233 (A): H 8.080 8.080 8.583 -0.503 N HA C CA CB H RESID 94 (L): -1.092 0.102 -0.240 -0.408 -0.335 -0.112 RESID 95 (V): -1.674 0.028 ----- -0.097 0.855 -0.095 RESID 96 (P): ----- -0.145 0.564 0.450 -0.161 ----- RESID 97 (R): 1.809 -0.222 0.179 0.827 -0.337 0.077 RESID 98 (G): 1.722 ----- 0.155 0.300 ----- 0.073 RESID 99 (S): -1.771 -0.224 -0.011 0.640 -0.060 -0.270 RESID 100 (H): -5.281 -0.005 0.770 -0.982 -2.042 -0.101 RESID 101 (M): -3.033 -0.111 0.198 0.951 -1.280 0.242 RESID 102 (S): -2.472 0.082 -0.089 -0.134 0.214 -0.229 RESID 103 (N): -3.037 -0.106 0.021 -0.017 -1.750 0.058 RESID 104 (K): -2.758 0.193 ----- -1.060 0.365 -0.243 RESID 105 (P): ----- 0.063 -0.425 -1.025 -0.073 ----- RESID 106 (S): 4.676 -0.131 1.507 0.528 -0.154 0.949 RESID 107 (K): 1.898 -0.057 ----- 0.068 0.080 0.048 RESID 108 (P): ----- -0.032 0.244 0.231 -0.047 ----- RESID 109 (K): -0.380 -0.209 0.100 1.078 -0.645 0.099 RESID 110 (T): -2.629 -0.025 -0.717 -0.611 0.594 -0.350 RESID 111 (N): -4.806 -0.208 1.376 -0.243 -1.037 -0.100 RESID 112 (M): -1.519 -0.208 1.498 0.280 -1.858 0.028 RESID 113 (K): -1.564 -0.428 1.317 -0.297 -0.558 -0.011 RESID 114 (H): -0.252 -0.199 -0.145 -0.137 -2.324 0.161 RESID 115 (V): 1.231 -0.330 0.037 0.313 -0.556 -0.380 RESID 116 (A): 0.565 -0.433 0.949 0.648 -1.265 0.109 RESID 117 (G): 0.380 ----- 0.157 -0.218 ----- -0.105 RESID 118 (A): 0.336 -0.536 0.731 0.887 -0.807 0.122 RESID 119 (A): -0.239 -0.391 1.123 0.303 -0.892 -0.172 RESID 120 (A): -0.062 -0.078 1.861 -0.091 -0.686 -0.076 RESID 121 (A): -1.239 -0.329 0.555 0.575 -0.854 -0.289 RESID 122 (G): -2.634 ----- 0.394 0.486 ----- 0.013 RESID 123 (A): -1.050 -0.274 1.967 0.857 -1.639 0.056 RESID 124 (V): -1.252 -0.233 0.667 0.091 -0.105 -0.154 RESID 125 (V): -1.487 -0.216 0.101 0.415 -0.556 -0.133 RESID 126 (G): -0.971 ----- -0.465 -0.487 ----- -0.207 RESID 127 (G): 1.543 ----- -1.009 -0.291 ----- -0.113 RESID 128 (L): -0.315 -0.196 -0.038 -0.210 -0.174 0.454 RESID 129 (G): 2.524 ----- -0.182 0.416 ----- 0.155 RESID 130 (G): 1.673 ----- 0.060 0.332 ----- 0.326 RESID 131 (Y): -0.990 -0.127 0.074 0.964 -0.103 0.096 RESID 132 (M): -1.620 -0.129 -1.749 -0.986 1.509 0.516 RESID 133 (L): -7.587 -0.288 1.641 -0.992 1.205 -0.317 RESID 134 (G): -0.182 ----- -1.134 0.035 ----- 0.444 RESID 135 (S): -1.417 0.005 1.665 1.287 -1.133 0.550 RESID 136 (V): -2.073 -0.019 0.313 -0.157 0.171 -0.190 RESID 137 (M): 0.152 -0.086 0.044 0.245 1.889 0.140 RESID 138 (S): 0.371 -0.117 0.258 0.608 -0.809 0.062 RESID 139 (R): 3.672 -0.359 ----- 1.687 ----- 0.086 RESID 140 (P): ----- -0.184 -0.579 0.018 -0.033 ----- RESID 141 (L): 6.758 -0.040 -0.573 -0.746 -2.089 0.641 RESID 142 (I): 1.789 -0.205 -0.816 -0.266 -0.005 -1.439 RESID 143 (H): 0.955 0.295 0.532 -0.542 0.170 0.453 RESID 144 (F): 0.067 -0.359 0.466 1.263 0.160 1.898 RESID 145 (G): 1.444 ----- -0.586 0.900 ----- 0.445 RESID 146 (N): -4.301 -0.227 -0.661 -0.066 0.526 -0.839 RESID 147 (D): -1.734 -0.046 -0.470 0.048 0.373 -0.171 RESID 148 (Y): -0.547 -0.051 0.636 0.145 -1.114 0.095 RESID 149 (E): 1.116 -0.258 -1.296 -0.122 0.568 0.323 RESID 150 (D): -2.406 -0.286 0.174 1.033 -0.033 -0.474 RESID 151 (R): 1.012 -0.116 -0.900 0.375 0.164 0.404 RESID 152 (Y): -1.707 -0.006 1.957 0.167 0.453 0.182 RESID 153 (Y): -0.428 0.081 -0.308 0.013 0.088 0.746 RESID 154 (R): -1.539 0.084 0.302 1.066 -0.840 0.269 RESID 155 (E): -2.371 -0.048 -0.761 -0.221 0.710 -0.122 RESID 156 (N): -2.186 -0.164 -0.552 1.032 2.253 -0.324 RESID 157 (M): 0.473 -0.946 -0.981 1.423 -0.224 0.360 RESID 158 (Y): -3.966 -0.057 -0.004 -0.200 -1.314 -0.342 RESID 159 (R): 0.736 0.238 1.214 0.982 1.636 0.747 RESID 160 (Y): 1.050 0.418 ----- -0.196 -3.533 0.252 RESID 161 (P): ----- -0.034 -0.151 0.896 -0.677 ----- RESID 162 (N): 1.001 -0.026 -0.997 -1.225 -2.229 -0.020 RESID 163 (Q): -4.309 0.006 0.979 -0.537 1.996 -0.404 RESID 164 (V): -9.225 0.663 0.261 -1.277 -0.598 0.344 RESID 165 (Y): -4.576 0.756 0.023 0.419 2.170 0.228 RESID 166 (Y): -7.204 -0.308 ----- 0.318 -0.051 0.217 RESID 167 (R): ----- 0.021 ----- 0.846 -2.526 ----- RESID 168 (P): ----- 0.317 1.023 1.152 0.199 ----- RESID 169 (V): 3.838 0.586 ----- 1.565 1.073 0.776 RESID 170 (D): ----- ----- -1.556 -0.871 0.188 ----- RESID 171 (Q): 3.668 0.184 ----- -0.759 ----- 0.827 RESID 173 (S): ----- 0.021 ----- 1.378 -0.861 ----- RESID 174 (N): ----- -0.175 -2.082 0.096 0.293 ----- RESID 175 (Q): -1.346 ----- -0.702 -0.792 ----- -0.173 RESID 176 (N): 0.797 -0.055 0.655 -0.116 0.009 -0.252 RESID 177 (N): 1.181 0.085 ----- -0.982 -0.408 0.144 RESID 178 (F): ----- ----- 0.137 0.588 ----- ----- RESID 179 (V): -0.825 0.131 -1.433 1.170 1.464 1.333 RESID 180 (H): -1.740 0.069 -0.052 -0.122 -2.200 0.123 RESID 181 (D): -1.451 0.069 -2.166 0.041 -0.284 -0.476 RESID 182 (C): 2.083 0.222 0.140 -2.522 14.559 -0.349 RESID 183 (V): 2.638 -0.191 -0.303 0.853 0.478 1.530 RESID 184 (N): -1.604 -0.168 0.223 0.680 0.658 0.250 RESID 185 (I): -4.330 -0.002 -0.330 -2.212 0.494 0.873 RESID 186 (T): 1.319 -0.133 0.464 1.364 -0.482 0.358 RESID 187 (V): 1.167 -0.211 -0.100 0.785 -0.246 0.989 RESID 188 (K): 2.121 0.060 -0.326 -0.058 -0.003 -0.018 RESID 199 (E): -1.745 0.875 0.400 0.586 0.961 0.102 RESID 200 (N): 0.404 0.189 0.545 0.102 0.030 0.285 RESID 201 (F): 4.175 0.782 0.081 -0.879 -0.360 0.801 RESID 202 (T): -1.688 0.083 -0.616 -1.959 1.639 1.005 RESID 203 (E): -0.825 0.012 0.619 0.139 -0.228 0.189 RESID 204 (T): 1.025 -0.416 -0.918 0.136 0.353 -0.323 RESID 205 (D): -3.298 -0.051 -0.974 0.349 1.349 -0.851 RESID 206 (I): 0.310 -0.388 -0.977 -0.676 -0.583 0.080 RESID 207 (K): -1.402 -0.036 0.999 -0.409 -0.244 0.137 RESID 208 (I): -1.132 0.040 0.038 -1.319 -0.062 0.341 RESID 209 (M): 0.729 0.237 0.271 0.744 1.140 0.290 RESID 210 (E): -0.182 -0.338 -0.528 0.831 -0.265 0.714 RESID 211 (R): -2.903 0.136 0.416 0.315 1.153 -0.064 RESID 212 (V): 0.297 -0.098 0.015 0.697 1.250 -0.115 RESID 213 (V): -0.180 0.144 -0.047 -1.292 -0.503 1.847 RESID 214 (E): 0.363 -0.368 -1.243 1.065 -0.471 -0.301 RESID 215 (Q): -2.612 -0.093 0.229 0.179 -0.298 -1.243 RESID 216 (M): 0.434 -0.137 0.409 2.892 2.711 0.657 RESID 217 (C): -0.840 0.340 -0.342 -3.924 15.631 1.194 RESID 218 (I): 6.689 -0.239 0.323 1.547 1.031 0.639 RESID 219 (T): 4.111 0.033 -0.071 0.504 -0.244 0.295 RESID 220 (Q): 2.290 -0.497 -0.685 0.175 -0.404 0.997 RESID 221 (Y): -1.850 -1.340 0.358 1.423 -1.291 0.548 RESID 222 (Q): 3.130 -0.062 -0.142 0.867 -0.155 -0.548 RESID 223 (R): -0.601 -0.196 0.564 -0.049 0.107 0.505 RESID 224 (E): -2.086 -0.260 0.177 -0.637 0.506 0.003 RESID 225 (S): -2.016 -0.260 -0.592 -1.494 -0.142 -0.279 RESID 226 (Q): 0.192 0.122 -1.065 -0.528 0.122 -0.153 RESID 227 (A): -1.293 0.028 -0.714 -0.640 0.132 0.086 RESID 228 (Y): -2.695 -0.352 -0.932 -0.534 0.178 -0.399 RESID 229 (Y): 0.669 0.460 -0.767 -1.782 -0.543 -0.614 RESID 230 (Q): 1.660 -0.101 -0.220 -0.511 -1.246 0.361 RESID 231 (R): 3.047 -0.560 1.636 1.502 -2.876 -0.597 RESID 232 (G): 2.215 ----- 0.692 0.167 ----- 0.076 RESID 233 (A): 1.405 -0.236 -1.425 -0.282 0.785 -0.503 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 119 Average Difference: 0.422 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 138 Average Difference: 0.057 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 119 Average Difference: 0.003 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 130 Average Difference: -0.088 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 2.261 ppm Count: 115 Average Difference: -0.128 +/- 2.267 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 119 Average Difference: -0.135 +/- 0.525 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 112.188 -1.678 RESID 93 (G): C 173.680 173.680 173.656 0.024 RESID 93 (G): CA 45.150 45.150 44.649 0.501 RESID 93 (G): H 8.410 8.410 8.100 0.310 RESID 94 (L): N 121.790 121.790 123.572 -1.782 RESID 94 (L): HA 4.360 4.360 4.707 -0.347 RESID 94 (L): C 177.120 177.120 176.305 0.815 RESID 94 (L): CA 54.970 54.970 54.298 0.672 RESID 94 (L): CB 42.380 42.380 42.730 -0.349 RESID 94 (L): H 8.100 8.100 8.234 -0.134 RESID 95 (V): N 123.550 123.550 126.834 -3.284 RESID 95 (V): HA 4.380 4.380 4.583 -0.203 RESID 95 (V): CA 59.800 59.800 58.381 1.419 RESID 95 (V): CB 32.550 32.550 34.824 -2.274 RESID 95 (V): H 8.200 8.200 8.162 0.038 RESID 96 (P): HA 4.390 4.390 4.561 -0.171 RESID 96 (P): C 176.840 176.840 176.344 0.496 RESID 96 (P): CA 63.040 63.040 62.747 0.293 RESID 96 (P): CB 32.080 32.080 31.923 0.157 RESID 97 (R): N 122.000 122.000 124.638 -2.638 RESID 97 (R): HA 4.300 4.300 4.524 -0.224 RESID 97 (R): C 176.970 176.970 176.417 0.553 RESID 97 (R): CA 56.300 56.300 55.679 0.621 RESID 97 (R): CB 30.810 30.810 30.075 0.735 RESID 97 (R): H 8.490 8.490 8.437 0.053 RESID 98 (G): N 110.160 110.160 111.003 -0.843 RESID 98 (G): C 173.990 173.990 172.941 1.049 RESID 98 (G): CA 45.140 45.140 44.196 0.944 RESID 98 (G): H 8.460 8.460 8.091 0.369 RESID 99 (S): N 115.360 115.360 115.451 -0.091 RESID 99 (S): HA 4.420 4.420 4.884 -0.464 RESID 99 (S): C 174.380 174.380 173.276 1.104 RESID 99 (S): CA 58.240 58.240 57.594 0.646 RESID 99 (S): CB 63.840 63.840 65.490 -1.650 RESID 99 (S): H 8.220 8.220 8.650 -0.430 RESID 100 (H): N 120.670 120.670 121.753 -1.083 RESID 100 (H): HA 4.700 4.700 4.874 -0.174 RESID 100 (H): C 174.540 174.540 174.242 0.298 RESID 100 (H): CA 55.590 55.590 55.624 -0.034 RESID 100 (H): CB 29.370 29.370 31.750 -2.381 RESID 100 (H): H 8.580 8.580 8.447 0.133 RESID 101 (M): N 121.760 121.760 120.957 0.803 RESID 101 (M): HA 4.480 4.480 4.837 -0.357 RESID 101 (M): C 175.990 175.990 175.417 0.573 RESID 101 (M): CA 55.430 55.430 54.970 0.460 RESID 101 (M): CB 32.880 32.880 35.448 -2.568 RESID 101 (M): H 8.360 8.360 8.608 -0.248 RESID 102 (S): N 117.190 117.190 118.418 -1.228 RESID 102 (S): HA 4.470 4.470 4.745 -0.275 RESID 102 (S): C 174.070 174.070 173.431 0.639 RESID 102 (S): CA 58.140 58.140 57.971 0.169 RESID 102 (S): CB 63.790 63.790 64.723 -0.933 RESID 102 (S): H 8.400 8.400 8.528 -0.128 RESID 103 (N): N 121.100 121.100 119.879 1.221 RESID 103 (N): HA 4.710 4.710 4.891 -0.181 RESID 103 (N): C 174.720 174.720 173.885 0.835 RESID 103 (N): CA 53.020 53.020 52.659 0.361 RESID 103 (N): CB 38.900 38.900 41.505 -2.606 RESID 103 (N): H 8.460 8.460 8.479 -0.019 RESID 104 (K): N 122.740 122.740 121.184 1.556 RESID 104 (K): HA 4.590 4.590 4.380 0.210 RESID 104 (K): CA 54.190 54.190 55.592 -1.402 RESID 104 (K): CB 32.540 32.540 32.217 0.323 RESID 104 (K): H 8.270 8.270 8.332 -0.061 RESID 105 (P): HA 4.450 4.450 4.374 0.076 RESID 105 (P): C 176.860 176.860 176.428 0.432 RESID 105 (P): CA 63.010 63.010 63.812 -0.802 RESID 105 (P): CB 32.130 32.130 31.907 0.223 RESID 106 (S): N 116.950 116.950 112.565 4.385 RESID 106 (S): HA 4.440 4.440 4.587 -0.147 RESID 106 (S): C 174.080 174.080 172.570 1.510 RESID 106 (S): CA 58.060 58.060 57.580 0.480 RESID 106 (S): CB 63.990 63.990 65.138 -1.148 RESID 106 (S): H 8.460 8.460 7.570 0.890 RESID 107 (K): N 124.140 124.140 120.440 3.700 RESID 107 (K): HA 4.610 4.610 4.460 0.150 RESID 107 (K): CA 54.190 54.190 55.346 -1.156 RESID 107 (K): CB 32.590 32.590 32.648 -0.058 RESID 107 (K): H 8.350 8.350 8.694 -0.344 RESID 108 (P): HA 4.410 4.410 4.579 -0.169 RESID 108 (P): C 176.770 176.770 176.022 0.748 RESID 108 (P): CA 62.960 62.960 62.878 0.082 RESID 108 (P): CB 32.180 32.180 32.593 -0.413 RESID 109 (K): N 121.980 121.980 123.815 -1.835 RESID 109 (K): HA 4.330 4.330 4.563 -0.233 RESID 109 (K): C 176.780 176.780 176.056 0.724 RESID 109 (K): CA 56.350 56.350 55.411 0.939 RESID 109 (K): CB 32.940 32.940 34.152 -1.212 RESID 109 (K): H 8.520 8.520 8.381 0.139 RESID 110 (T): N 115.200 115.200 117.252 -2.052 RESID 110 (T): HA 4.330 4.330 4.401 -0.071 RESID 110 (T): C 173.910 173.910 174.522 -0.612 RESID 110 (T): CA 61.620 61.620 61.873 -0.254 RESID 110 (T): CB 69.940 69.940 69.595 0.345 RESID 110 (T): H 8.140 8.140 8.352 -0.212 RESID 111 (N): N 121.260 121.260 121.457 -0.197 RESID 111 (N): HA 4.710 4.710 4.867 -0.157 RESID 111 (N): C 174.990 174.990 174.691 0.299 RESID 111 (N): CA 53.050 53.050 52.776 0.274 RESID 111 (N): CB 38.680 38.680 39.983 -1.304 RESID 111 (N): H 8.550 8.550 8.535 0.015 RESID 112 (M): N 121.220 121.220 122.638 -1.418 RESID 112 (M): HA 4.430 4.430 4.697 -0.267 RESID 112 (M): C 175.960 175.960 174.819 1.141 RESID 112 (M): CA 55.430 55.430 55.495 -0.065 RESID 112 (M): CB 32.810 32.810 32.626 0.184 RESID 112 (M): H 8.340 8.340 8.550 -0.210 RESID 113 (K): N 122.300 122.300 126.511 -4.211 RESID 113 (K): HA 4.240 4.240 4.689 -0.449 RESID 113 (K): C 176.120 176.120 175.039 1.081 RESID 113 (K): CA 56.350 56.350 56.510 -0.160 RESID 113 (K): CB 33.020 33.020 33.276 -0.256 RESID 113 (K): H 8.310 8.310 8.732 -0.422 RESID 114 (H): N 120.480 120.480 120.944 -0.464 RESID 114 (H): HA 4.680 4.680 4.776 -0.096 RESID 114 (H): C 174.320 174.320 173.383 0.937 RESID 114 (H): CA 55.400 55.400 55.753 -0.353 RESID 114 (H): CB 29.420 29.420 30.551 -1.131 RESID 114 (H): H 8.500 8.500 8.297 0.203 RESID 115 (V): N 122.560 122.560 121.301 1.259 RESID 115 (V): HA 4.090 4.090 4.489 -0.399 RESID 115 (V): C 175.460 175.460 174.357 1.103 RESID 115 (V): CA 61.980 61.980 61.994 -0.014 RESID 115 (V): CB 32.860 32.860 33.348 -0.488 RESID 115 (V): H 8.160 8.160 8.477 -0.317 RESID 116 (A): N 128.130 128.130 128.764 -0.634 RESID 116 (A): HA 4.290 4.290 4.619 -0.329 RESID 116 (A): C 178.010 178.010 176.144 1.866 RESID 116 (A): CA 52.590 52.590 51.750 0.840 RESID 116 (A): CB 19.220 19.220 19.944 -0.724 RESID 116 (A): H 8.460 8.460 8.364 0.096 RESID 117 (G): N 108.640 108.640 107.098 1.542 RESID 117 (G): C 173.850 173.850 174.260 -0.410 RESID 117 (G): CA 45.120 45.120 45.413 -0.293 RESID 117 (G): H 8.380 8.380 10.523 -2.143 RESID 118 (A): N 123.750 123.750 123.923 -0.173 RESID 118 (A): HA 4.280 4.280 5.509 -1.229 RESID 118 (A): C 177.620 177.620 177.242 0.378 RESID 118 (A): CA 52.460 52.460 52.233 0.226 RESID 118 (A): CB 19.280 19.280 20.748 -1.468 RESID 118 (A): H 8.140 8.140 10.595 -2.455 RESID 119 (A): N 123.160 123.160 123.051 0.109 RESID 119 (A): HA 4.280 4.280 5.302 -1.022 RESID 119 (A): C 177.550 177.550 176.551 0.999 RESID 119 (A): CA 52.430 52.430 52.293 0.137 RESID 119 (A): CB 19.050 19.050 20.345 -1.295 RESID 119 (A): H 8.290 8.290 10.591 -2.301 RESID 120 (A): N 123.190 123.190 123.382 -0.192 RESID 120 (A): HA 4.270 4.270 5.281 -1.011 RESID 120 (A): C 177.490 177.490 176.914 0.576 RESID 120 (A): CA 52.340 52.340 52.529 -0.189 RESID 120 (A): CB 19.140 19.140 19.802 -0.662 RESID 120 (A): H 8.190 8.190 10.667 -2.477 RESID 121 (A): N 123.140 123.140 123.976 -0.836 RESID 121 (A): HA 4.270 4.270 5.407 -1.137 RESID 121 (A): C 178.170 178.170 177.536 0.634 RESID 121 (A): CA 52.630 52.630 52.098 0.532 RESID 121 (A): CB 19.050 19.050 19.885 -0.835 RESID 121 (A): H 8.220 8.220 10.956 -2.736 RESID 122 (G): N 107.870 107.870 106.780 1.090 RESID 122 (G): C 173.660 173.660 174.202 -0.542 RESID 122 (G): CA 45.130 45.130 45.188 -0.058 RESID 122 (G): H 8.290 8.290 10.591 -2.301 RESID 123 (A): N 123.440 123.440 124.524 -1.084 RESID 123 (A): HA 4.340 4.340 4.547 -0.207 RESID 123 (A): C 177.530 177.530 176.282 1.248 RESID 123 (A): CA 52.300 52.300 52.129 0.171 RESID 123 (A): CB 19.440 19.440 20.810 -1.370 RESID 123 (A): H 8.050 8.050 8.103 -0.053 RESID 124 (V): N 119.580 119.580 122.957 -3.377 RESID 124 (V): HA 4.110 4.110 4.461 -0.351 RESID 124 (V): C 176.310 176.310 175.245 1.065 RESID 124 (V): CA 62.180 62.180 61.899 0.281 RESID 124 (V): CB 32.740 32.740 35.014 -2.274 RESID 124 (V): H 8.120 8.120 8.391 -0.271 RESID 125 (V): N 124.550 124.550 128.446 -3.896 RESID 125 (V): HA 4.090 4.090 4.182 -0.092 RESID 125 (V): C 176.620 176.620 176.287 0.333 RESID 125 (V): CA 62.410 62.410 62.903 -0.493 RESID 125 (V): CB 32.650 32.650 31.227 1.423 RESID 125 (V): H 8.260 8.260 8.626 -0.366 RESID 126 (G): N 113.040 113.040 115.693 -2.653 RESID 126 (G): C 174.620 174.620 174.060 0.560 RESID 126 (G): CA 45.260 45.260 45.293 -0.033 RESID 126 (G): H 8.550 8.550 8.459 0.091 RESID 127 (G): N 108.320 108.320 109.612 -1.292 RESID 127 (G): C 174.310 174.310 175.311 -1.001 RESID 127 (G): CA 45.290 45.290 45.138 0.152 RESID 127 (G): H 8.240 8.240 8.002 0.238 RESID 128 (L): N 121.600 121.600 120.802 0.798 RESID 128 (L): HA 4.330 4.330 4.631 -0.301 RESID 128 (L): C 177.960 177.960 177.273 0.687 RESID 128 (L): CA 55.000 55.000 55.452 -0.452 RESID 128 (L): CB 42.370 42.370 42.487 -0.117 RESID 128 (L): H 8.220 8.220 7.959 0.261 RESID 129 (G): N 109.570 109.570 105.952 3.618 RESID 129 (G): C 174.680 174.680 174.387 0.293 RESID 129 (G): CA 46.070 46.070 44.515 1.555 RESID 129 (G): H 8.490 8.490 8.028 0.462 RESID 130 (G): N 108.930 108.930 109.126 -0.196 RESID 130 (G): C 173.790 173.790 173.510 0.280 RESID 130 (G): CA 45.090 45.090 44.857 0.233 RESID 130 (G): H 8.310 8.310 8.254 0.056 RESID 131 (Y): N 117.690 117.690 118.992 -1.302 RESID 131 (Y): HA 4.460 4.460 4.545 -0.085 RESID 131 (Y): C 175.500 175.500 175.450 0.050 RESID 131 (Y): CA 57.990 57.990 57.502 0.488 RESID 131 (Y): CB 39.980 39.980 39.762 0.218 RESID 131 (Y): H 7.770 7.770 8.006 -0.236 RESID 132 (M): N 120.920 120.920 121.929 -1.009 RESID 132 (M): HA 4.520 4.520 4.682 -0.162 RESID 132 (M): C 172.910 172.910 174.260 -1.350 RESID 132 (M): CA 53.730 53.730 54.640 -0.910 RESID 132 (M): CB 34.590 34.590 33.010 1.580 RESID 132 (M): H 9.060 9.060 8.227 0.833 RESID 133 (L): N 121.230 121.230 127.168 -5.938 RESID 133 (L): HA 4.490 4.490 4.943 -0.453 RESID 133 (L): C 178.220 178.220 176.068 2.152 RESID 133 (L): CA 53.370 53.370 54.517 -1.147 RESID 133 (L): CB 43.570 43.570 43.922 -0.353 RESID 133 (L): H 8.070 8.070 8.556 -0.486 RESID 134 (G): N 114.740 114.740 114.235 0.505 RESID 134 (G): C 172.560 172.560 173.421 -0.861 RESID 134 (G): CA 44.970 44.970 44.936 0.034 RESID 134 (G): H 9.330 9.330 8.826 0.504 RESID 135 (S): N 112.910 112.910 114.969 -2.059 RESID 135 (S): HA 4.470 4.470 4.585 -0.115 RESID 135 (S): C 175.420 175.420 173.669 1.751 RESID 135 (S): CA 58.410 58.410 57.307 1.103 RESID 135 (S): CB 63.990 63.990 66.127 -2.137 RESID 135 (S): H 8.320 8.320 8.127 0.193 RESID 136 (V): N 121.940 121.940 121.471 0.469 RESID 136 (V): HA 4.060 4.060 3.902 0.158 RESID 136 (V): C 175.950 175.950 176.224 -0.274 RESID 136 (V): CA 63.900 63.900 63.427 0.473 RESID 136 (V): CB 32.160 32.160 32.107 0.053 RESID 136 (V): H 8.490 8.490 8.332 0.158 RESID 137 (M): N 125.490 125.490 126.155 -0.665 RESID 137 (M): HA 4.800 4.800 4.740 0.060 RESID 137 (M): C 175.290 175.290 176.254 -0.964 RESID 137 (M): CA 53.640 53.640 53.970 -0.330 RESID 137 (M): CB 36.990 36.990 35.050 1.940 RESID 137 (M): H 8.840 8.840 7.933 0.907 RESID 138 (S): N 116.140 116.140 116.481 -0.341 RESID 138 (S): HA 4.330 4.330 4.515 -0.185 RESID 138 (S): C 174.340 174.340 174.324 0.016 RESID 138 (S): CA 58.700 58.700 58.381 0.319 RESID 138 (S): CB 63.090 63.090 63.653 -0.563 RESID 138 (S): H 8.410 8.410 8.184 0.226 RESID 139 (R): N 125.960 125.960 122.316 3.644 RESID 139 (R): HA 4.420 4.420 4.293 0.127 RESID 139 (R): CA 54.950 54.950 55.754 -0.804 RESID 139 (R): H 8.630 8.630 8.590 0.040 RESID 140 (P): HA 4.370 4.370 4.405 -0.035 RESID 140 (P): C 176.060 176.060 175.444 0.616 RESID 140 (P): CA 62.450 62.450 62.715 -0.265 RESID 140 (P): CB 32.250 32.250 32.831 -0.581 RESID 141 (L): N 125.110 125.110 117.260 7.850 RESID 141 (L): HA 4.570 4.570 4.922 -0.352 RESID 141 (L): C 175.950 175.950 175.643 0.307 RESID 141 (L): CA 54.370 54.370 53.765 0.605 RESID 141 (L): CB 40.290 40.290 44.371 -4.082 RESID 141 (L): H 8.660 8.660 7.848 0.812 RESID 142 (I): N 122.550 122.550 117.341 5.209 RESID 142 (I): HA 3.960 3.960 4.045 -0.085 RESID 142 (I): C 173.690 173.690 174.518 -0.828 RESID 142 (I): CA 59.170 59.170 59.903 -0.733 RESID 142 (I): CB 39.730 39.730 40.727 -0.997 RESID 142 (I): H 7.080 7.080 7.881 -0.801 RESID 143 (H): N 122.200 122.200 123.392 -1.192 RESID 143 (H): HA 4.900 4.900 4.656 0.244 RESID 143 (H): C 174.570 174.570 174.646 -0.076 RESID 143 (H): CA 54.120 54.120 54.271 -0.151 RESID 143 (H): CB 29.190 29.190 27.789 1.401 RESID 143 (H): H 8.320 8.320 8.298 0.022 RESID 144 (F): N 125.520 125.520 122.015 3.505 RESID 144 (F): HA 4.190 4.190 4.359 -0.169 RESID 144 (F): C 176.970 176.970 177.278 -0.308 RESID 144 (F): CA 59.940 59.940 58.697 1.243 RESID 144 (F): CB 40.040 40.040 39.324 0.716 RESID 144 (F): H 10.200 10.200 8.092 2.108 RESID 145 (G): N 108.640 108.640 104.714 3.926 RESID 145 (G): C 173.200 173.200 174.702 -1.502 RESID 145 (G): CA 45.660 45.660 45.028 0.632 RESID 145 (G): H 9.010 9.010 8.517 0.493 RESID 146 (N): N 114.690 114.690 119.191 -4.501 RESID 146 (N): HA 4.860 4.860 5.165 -0.305 RESID 146 (N): C 174.220 174.220 174.934 -0.714 RESID 146 (N): CA 52.540 52.540 51.372 1.168 RESID 146 (N): CB 41.480 41.480 40.596 0.884 RESID 146 (N): H 7.290 7.290 8.199 -0.909 RESID 147 (D): N 123.680 123.680 122.376 1.304 RESID 147 (D): HA 4.420 4.420 4.548 -0.128 RESID 147 (D): C 177.620 177.620 178.418 -0.798 RESID 147 (D): CA 57.750 57.750 57.188 0.562 RESID 147 (D): CB 41.050 41.050 40.896 0.154 RESID 147 (D): H 8.970 8.970 8.897 0.073 RESID 148 (Y): N 119.920 119.920 121.811 -1.891 RESID 148 (Y): HA 4.210 4.210 4.285 -0.075 RESID 148 (Y): C 177.990 177.990 177.701 0.289 RESID 148 (Y): CA 61.630 61.630 61.410 0.220 RESID 148 (Y): CB 37.570 37.570 38.468 -0.897 RESID 148 (Y): H 8.350 8.350 8.307 0.043 RESID 149 (E): N 119.510 119.510 117.512 1.998 RESID 149 (E): HA 3.520 3.520 3.858 -0.338 RESID 149 (E): C 177.750 177.750 179.047 -1.297 RESID 149 (E): CA 59.780 59.780 59.625 0.155 RESID 149 (E): CB 29.370 29.370 28.824 0.546 RESID 149 (E): H 8.240 8.240 8.806 -0.566 RESID 150 (D): N 117.840 117.840 120.469 -2.629 RESID 150 (D): HA 4.650 4.650 4.897 -0.247 RESID 150 (D): C 178.970 178.970 178.565 0.405 RESID 150 (D): CA 58.630 58.630 57.531 1.099 RESID 150 (D): CB 41.040 41.040 41.038 0.002 RESID 150 (D): H 7.980 7.980 7.703 0.277 RESID 151 (R): N 119.690 119.690 118.760 0.930 RESID 151 (R): HA 3.980 3.980 4.142 -0.162 RESID 151 (R): C 177.590 177.590 178.666 -1.076 RESID 151 (R): CA 59.510 59.510 58.211 1.299 RESID 151 (R): CB 29.870 29.870 30.071 -0.201 RESID 151 (R): H 8.110 8.110 8.160 -0.050 RESID 152 (Y): N 121.040 121.040 122.603 -1.563 RESID 152 (Y): HA 3.850 3.850 4.002 -0.152 RESID 152 (Y): C 179.570 179.570 177.489 2.081 RESID 152 (Y): CA 61.980 61.980 61.517 0.463 RESID 152 (Y): CB 38.480 38.480 38.056 0.424 RESID 152 (Y): H 8.420 8.420 8.214 0.206 RESID 153 (Y): N 119.300 119.300 119.533 -0.233 RESID 153 (Y): HA 4.260 4.260 4.231 0.029 RESID 153 (Y): C 176.530 176.530 178.376 -1.846 RESID 153 (Y): CA 61.260 61.260 61.346 -0.086 RESID 153 (Y): CB 38.490 38.490 38.596 -0.106 RESID 153 (Y): H 8.820 8.820 8.164 0.656 RESID 154 (R): N 116.710 116.710 118.881 -2.171 RESID 154 (R): HA 3.710 3.710 3.742 -0.032 RESID 154 (R): C 179.210 179.210 178.551 0.659 RESID 154 (R): CA 59.760 59.760 58.842 0.918 RESID 154 (R): CB 29.640 29.640 30.088 -0.448 RESID 154 (R): H 7.700 7.700 7.670 0.030 RESID 155 (E): N 115.840 115.840 117.417 -1.577 RESID 155 (E): HA 4.080 4.080 4.188 -0.108 RESID 155 (E): C 177.470 177.470 177.383 0.087 RESID 155 (E): CA 57.960 57.960 58.380 -0.420 RESID 155 (E): CB 29.970 29.970 29.815 0.155 RESID 155 (E): H 8.050 8.050 7.743 0.307 RESID 156 (N): N 115.060 115.060 115.853 -0.793 RESID 156 (N): HA 4.610 4.610 4.786 -0.176 RESID 156 (N): C 174.980 174.980 175.462 -0.482 RESID 156 (N): CA 54.290 54.290 52.989 1.301 RESID 156 (N): CB 40.820 40.820 39.184 1.636 RESID 156 (N): H 7.540 7.540 7.822 -0.282 RESID 157 (M): N 119.300 119.300 118.590 0.710 RESID 157 (M): HA 3.600 3.600 4.404 -0.804 RESID 157 (M): C 176.300 176.300 177.345 -1.045 RESID 157 (M): CA 59.740 59.740 58.732 1.008 RESID 157 (M): CB 32.290 32.290 32.424 -0.134 RESID 157 (M): H 7.550 7.550 7.106 0.444 RESID 158 (Y): N 114.090 114.090 116.861 -2.771 RESID 158 (Y): HA 4.210 4.210 4.255 -0.045 RESID 158 (Y): C 175.940 175.940 176.032 -0.092 RESID 158 (Y): CA 59.100 59.100 59.075 0.025 RESID 158 (Y): CB 36.470 36.470 37.524 -1.054 RESID 158 (Y): H 7.620 7.620 8.238 -0.618 RESID 159 (R): N 118.560 118.560 117.899 0.661 RESID 159 (R): HA 4.050 4.050 3.938 0.112 RESID 159 (R): C 176.560 176.560 175.275 1.285 RESID 159 (R): CA 56.220 56.220 55.283 0.937 RESID 159 (R): CB 30.520 30.520 28.977 1.544 RESID 159 (R): H 7.480 7.480 6.605 0.875 RESID 160 (Y): N 120.140 120.140 119.793 0.347 RESID 160 (Y): HA 5.060 5.060 4.691 0.369 RESID 160 (Y): CA 54.140 54.140 54.315 -0.175 RESID 160 (Y): CB 35.900 35.900 39.451 -3.551 RESID 160 (Y): H 7.400 7.400 7.246 0.154 RESID 161 (P): HA 4.650 4.650 4.586 0.064 RESID 161 (P): C 175.530 175.530 175.905 -0.375 RESID 161 (P): CA 63.670 63.670 62.539 1.131 RESID 161 (P): CB 32.920 32.920 33.261 -0.341 RESID 162 (N): N 115.570 115.570 114.550 1.020 RESID 162 (N): HA 4.740 4.740 4.753 -0.013 RESID 162 (N): C 172.810 172.810 175.283 -2.473 RESID 162 (N): CA 51.610 51.610 54.054 -2.444 RESID 162 (N): CB 37.810 37.810 39.266 -1.456 RESID 162 (N): H 8.480 8.480 8.615 -0.135 RESID 163 (Q): N 113.330 113.330 118.231 -4.901 RESID 163 (Q): HA 4.500 4.500 4.906 -0.406 RESID 163 (Q): C 174.750 174.750 174.658 0.092 RESID 163 (Q): CA 54.150 54.150 54.057 0.093 RESID 163 (Q): CB 33.940 33.940 32.220 1.720 RESID 163 (Q): H 7.310 7.310 7.654 -0.344 RESID 164 (V): N 112.180 112.180 112.574 -0.394 RESID 164 (V): HA 4.870 4.870 4.450 0.420 RESID 164 (V): C 173.940 173.940 173.499 0.441 RESID 164 (V): CA 58.590 58.590 60.493 -1.903 RESID 164 (V): CB 33.750 33.750 34.417 -0.667 RESID 164 (V): H 8.550 8.550 8.009 0.541 RESID 165 (Y): N 120.850 120.850 120.456 0.394 RESID 165 (Y): HA 5.570 5.570 4.992 0.578 RESID 165 (Y): C 174.570 174.570 175.335 -0.765 RESID 165 (Y): CA 57.020 57.020 57.131 -0.111 RESID 165 (Y): CB 41.700 41.700 39.720 1.980 RESID 165 (Y): H 8.240 8.240 8.311 -0.071 RESID 166 (Y): N 111.060 111.060 119.750 -8.690 RESID 166 (Y): HA 4.780 4.780 5.200 -0.420 RESID 166 (Y): CA 55.860 55.860 55.538 0.323 RESID 166 (Y): CB 40.310 40.310 40.580 -0.270 RESID 166 (Y): H 8.570 8.570 8.300 0.270 RESID 167 (R): HA 4.610 4.610 4.655 -0.045 RESID 167 (R): CA 53.390 53.390 52.848 0.542 RESID 167 (R): CB 29.880 29.880 30.034 -0.154 RESID 168 (P): HA 4.590 4.590 4.219 0.371 RESID 168 (P): C 178.080 178.080 177.294 0.786 RESID 168 (P): CA 63.450 63.450 61.798 1.652 RESID 168 (P): CB 32.590 32.590 32.384 0.206 RESID 169 (V): N 119.390 119.390 117.087 2.303 RESID 169 (V): HA 4.260 4.260 3.384 0.876 RESID 169 (V): CA 64.950 64.950 64.082 0.868 RESID 169 (V): CB 32.420 32.420 31.360 1.060 RESID 169 (V): H 8.620 8.620 8.384 0.236 RESID 170 (D): C 173.380 173.380 175.632 -2.252 RESID 170 (D): CA 53.170 53.170 54.429 -1.259 RESID 170 (D): CB 38.660 38.660 39.708 -1.048 RESID 171 (Q): N 120.230 120.230 118.714 1.516 RESID 171 (Q): HA 4.440 4.440 4.041 0.399 RESID 171 (Q): CA 53.480 53.480 56.862 -3.382 RESID 171 (Q): H 7.940 7.940 7.506 0.434 RESID 173 (S): HA 4.580 4.580 4.360 0.220 RESID 173 (S): CA 59.150 59.150 59.704 -0.554 RESID 173 (S): CB 64.020 64.020 63.548 0.472 RESID 174 (N): HA 4.720 4.720 4.729 -0.009 RESID 174 (N): C 173.900 173.900 176.322 -2.422 RESID 174 (N): CA 52.270 52.270 53.765 -1.495 RESID 174 (N): CB 40.220 40.220 39.239 0.981 RESID 175 (Q): N 119.830 119.830 125.263 -5.433 RESID 175 (Q): C 176.830 176.830 177.080 -0.250 RESID 175 (Q): CA 59.030 59.030 58.771 0.259 RESID 175 (Q): H 8.620 8.620 8.849 -0.229 RESID 176 (N): N 117.150 117.150 118.607 -1.457 RESID 176 (N): HA 4.210 4.210 4.185 0.025 RESID 176 (N): C 177.870 177.870 177.319 0.551 RESID 176 (N): CA 56.490 56.490 56.431 0.059 RESID 176 (N): CB 37.680 37.680 38.377 -0.697 RESID 176 (N): H 8.400 8.400 8.092 0.308 RESID 177 (N): N 118.450 118.450 117.853 0.597 RESID 177 (N): HA 4.550 4.550 4.438 0.112 RESID 177 (N): CA 56.000 56.000 56.144 -0.144 RESID 177 (N): CB 38.030 38.030 38.112 -0.082 RESID 177 (N): H 8.590 8.590 7.579 1.011 RESID 178 (F): C 177.640 177.640 177.320 0.320 RESID 178 (F): CA 60.890 60.890 60.472 0.418 RESID 179 (V): N 120.360 120.360 121.311 -0.951 RESID 179 (V): HA 3.440 3.440 3.273 0.167 RESID 179 (V): C 176.790 176.790 177.481 -0.691 RESID 179 (V): CA 67.570 67.570 66.521 1.049 RESID 179 (V): CB 31.950 31.950 30.757 1.193 RESID 179 (V): H 8.900 8.900 7.861 1.039 RESID 180 (H): N 116.660 116.660 117.364 -0.704 RESID 180 (H): HA 4.300 4.300 4.282 0.018 RESID 180 (H): C 176.980 176.980 177.021 -0.041 RESID 180 (H): CA 59.300 59.300 59.423 -0.123 RESID 180 (H): CB 28.350 28.350 30.356 -2.006 RESID 180 (H): H 8.370 8.370 8.046 0.324 RESID 181 (D): N 118.500 118.500 120.322 -1.822 RESID 181 (D): HA 4.540 4.540 4.580 -0.040 RESID 181 (D): C 176.030 176.030 178.277 -2.247 RESID 181 (D): CA 57.230 57.230 57.037 0.193 RESID 181 (D): CB 40.980 40.980 40.988 -0.008 RESID 181 (D): H 7.530 7.530 7.862 -0.332 RESID 182 (C): N 119.410 119.410 118.101 1.309 RESID 182 (C): HA 4.670 4.670 4.504 0.166 RESID 182 (C): C 177.170 177.170 177.097 0.073 RESID 182 (C): CA 58.660 58.660 61.484 -2.824 RESID 182 (C): CB 40.730 40.730 26.249 14.481 RESID 182 (C): H 8.030 8.030 8.471 -0.441 RESID 183 (V): N 124.440 124.440 121.322 3.118 RESID 183 (V): HA 3.610 3.610 3.636 -0.026 RESID 183 (V): C 176.980 176.980 177.981 -1.001 RESID 183 (V): CA 66.470 66.470 66.390 0.080 RESID 183 (V): CB 31.920 31.920 30.696 1.224 RESID 183 (V): H 9.150 9.150 7.630 1.520 RESID 184 (N): N 115.940 115.940 117.669 -1.729 RESID 184 (N): HA 4.280 4.280 4.433 -0.153 RESID 184 (N): C 177.630 177.630 177.326 0.304 RESID 184 (N): CA 56.550 56.550 56.227 0.323 RESID 184 (N): CB 38.820 38.820 38.268 0.552 RESID 184 (N): H 7.640 7.640 7.720 -0.080 RESID 185 (I): N 116.240 116.240 119.711 -3.471 RESID 185 (I): HA 3.790 3.790 3.876 -0.086 RESID 185 (I): C 177.450 177.450 177.630 -0.180 RESID 185 (I): CA 61.530 61.530 63.185 -1.655 RESID 185 (I): CB 37.060 37.060 37.046 0.014 RESID 185 (I): H 8.310 8.310 7.500 0.810 RESID 186 (T): N 117.950 117.950 116.774 1.176 RESID 186 (T): HA 4.010 4.010 4.117 -0.107 RESID 186 (T): C 177.170 177.170 176.960 0.210 RESID 186 (T): CA 68.360 68.360 67.249 1.111 RESID 186 (T): CB 68.220 68.220 68.885 -0.665 RESID 186 (T): H 7.980 7.980 8.281 -0.301 RESID 187 (V): N 118.820 118.820 117.503 1.317 RESID 187 (V): HA 3.770 3.770 3.967 -0.197 RESID 187 (V): C 177.150 177.150 177.836 -0.686 RESID 187 (V): CA 66.040 66.040 64.903 1.137 RESID 187 (V): CB 31.310 31.310 31.449 -0.139 RESID 187 (V): H 8.510 8.510 8.202 0.308 RESID 188 (K): N 120.040 120.040 119.060 0.980 RESID 188 (K): HA 4.240 4.240 4.057 0.183 RESID 188 (K): C 176.870 176.870 177.227 -0.357 RESID 188 (K): CA 57.250 57.250 57.669 -0.419 RESID 188 (K): CB 32.550 32.550 32.431 0.119 RESID 188 (K): H 7.400 7.400 7.348 0.052 RESID 199 (E): N 120.200 120.200 120.824 -0.624 RESID 199 (E): HA 4.320 4.320 3.457 0.863 RESID 199 (E): C 175.350 175.350 175.044 0.306 RESID 199 (E): CA 56.160 56.160 55.681 0.478 RESID 199 (E): CB 30.890 30.890 30.002 0.888 RESID 199 (E): H 8.210 8.210 8.213 -0.003 RESID 200 (N): N 116.110 116.110 116.497 -0.387 RESID 200 (N): HA 4.490 4.490 4.329 0.161 RESID 200 (N): C 174.550 174.550 174.197 0.353 RESID 200 (N): CA 53.650 53.650 53.580 0.070 RESID 200 (N): CB 37.650 37.650 37.572 0.078 RESID 200 (N): H 8.550 8.550 8.146 0.404 RESID 201 (F): N 118.760 118.760 115.987 2.773 RESID 201 (F): HA 5.250 5.250 4.620 0.630 RESID 201 (F): C 176.890 176.890 176.857 0.033 RESID 201 (F): CA 56.260 56.260 56.950 -0.690 RESID 201 (F): CB 39.450 39.450 39.911 -0.461 RESID 201 (F): H 8.070 8.070 7.260 0.810 RESID 202 (T): N 114.850 114.850 113.651 1.199 RESID 202 (T): HA 4.580 4.580 4.601 -0.021 RESID 202 (T): C 175.130 175.130 175.682 -0.552 RESID 202 (T): CA 60.520 60.520 60.254 0.266 RESID 202 (T): CB 71.820 71.820 71.324 0.496 RESID 202 (T): H 9.400 9.400 8.603 0.797 RESID 203 (E): N 119.840 119.840 120.293 -0.453 RESID 203 (E): HA 4.040 4.040 4.089 -0.049 RESID 203 (E): C 178.710 178.710 178.154 0.556 RESID 203 (E): CA 59.770 59.770 59.718 0.052 RESID 203 (E): CB 29.200 29.200 29.150 0.050 RESID 203 (E): H 9.020 9.020 8.888 0.132 RESID 204 (T): N 115.470 115.470 114.807 0.663 RESID 204 (T): HA 3.810 3.810 4.175 -0.365 RESID 204 (T): C 175.160 175.160 176.378 -1.218 RESID 204 (T): CA 66.190 66.190 65.531 0.659 RESID 204 (T): CB 68.840 68.840 68.647 0.193 RESID 204 (T): H 7.940 7.940 7.644 0.296 RESID 205 (D): N 119.510 119.510 123.163 -3.653 RESID 205 (D): HA 4.480 4.480 4.626 -0.146 RESID 205 (D): C 177.520 177.520 178.490 -0.970 RESID 205 (D): CA 57.500 57.500 57.196 0.304 RESID 205 (D): CB 41.510 41.510 40.674 0.836 RESID 205 (D): H 7.560 7.560 7.855 -0.295 RESID 206 (I): N 119.500 119.500 119.247 0.253 RESID 206 (I): HA 3.460 3.460 3.740 -0.280 RESID 206 (I): C 177.090 177.090 177.712 -0.622 RESID 206 (I): CA 64.570 64.570 65.462 -0.892 RESID 206 (I): CB 37.290 37.290 37.781 -0.490 RESID 206 (I): H 8.160 8.160 8.109 0.051 RESID 207 (K): N 119.160 119.160 120.211 -1.051 RESID 207 (K): HA 4.050 4.050 4.049 0.001 RESID 207 (K): C 179.780 179.780 178.770 1.010 RESID 207 (K): CA 59.090 59.090 59.647 -0.557 RESID 207 (K): CB 32.180 32.180 32.154 0.027 RESID 207 (K): H 7.670 7.670 7.427 0.243 RESID 208 (I): N 119.070 119.070 119.564 -0.494 RESID 208 (I): HA 3.760 3.760 3.869 -0.109 RESID 208 (I): C 177.870 177.870 177.822 0.048 RESID 208 (I): CA 63.980 63.980 63.871 0.109 RESID 208 (I): CB 37.780 37.780 38.093 -0.313 RESID 208 (I): H 7.690 7.690 7.579 0.111 RESID 209 (M): N 118.890 118.890 120.254 -1.364 RESID 209 (M): HA 3.760 3.760 3.635 0.125 RESID 209 (M): C 177.920 177.920 178.170 -0.250 RESID 209 (M): CA 59.020 59.020 58.669 0.351 RESID 209 (M): CB 32.990 32.990 31.994 0.996 RESID 209 (M): H 8.850 8.850 8.410 0.440 RESID 210 (E): N 117.940 117.940 118.854 -0.914 RESID 210 (E): HA 3.670 3.670 4.006 -0.336 RESID 210 (E): C 178.230 178.230 179.199 -0.969 RESID 210 (E): CA 60.740 60.740 59.572 1.168 RESID 210 (E): CB 28.930 28.930 29.180 -0.250 RESID 210 (E): H 8.540 8.540 8.062 0.478 RESID 211 (R): N 116.430 116.430 119.357 -2.927 RESID 211 (R): HA 4.200 4.200 4.110 0.090 RESID 211 (R): C 179.080 179.080 178.685 0.395 RESID 211 (R): CA 58.390 58.390 57.792 0.598 RESID 211 (R): CB 30.430 30.430 29.641 0.789 RESID 211 (R): H 7.240 7.240 7.445 -0.205 RESID 212 (V): N 120.190 120.190 119.934 0.256 RESID 212 (V): HA 3.470 3.470 3.613 -0.143 RESID 212 (V): C 177.760 177.760 177.424 0.336 RESID 212 (V): CA 66.300 66.300 65.689 0.612 RESID 212 (V): CB 32.790 32.790 31.604 1.186 RESID 212 (V): H 8.050 8.050 7.825 0.225 RESID 213 (V): N 119.080 119.080 118.766 0.314 RESID 213 (V): HA 3.680 3.680 3.624 0.056 RESID 213 (V): C 177.530 177.530 177.658 -0.128 RESID 213 (V): CA 65.980 65.980 66.648 -0.668 RESID 213 (V): CB 31.040 31.040 31.513 -0.473 RESID 213 (V): H 9.200 9.200 7.537 1.663 RESID 214 (E): N 120.860 120.860 120.461 0.399 RESID 214 (E): HA 3.550 3.550 4.044 -0.494 RESID 214 (E): C 177.540 177.540 178.442 -0.902 RESID 214 (E): CA 60.980 60.980 59.154 1.826 RESID 214 (E): CB 29.190 29.190 29.758 -0.568 RESID 214 (E): H 7.880 7.880 7.931 -0.051 RESID 215 (Q): N 114.450 114.450 118.504 -4.054 RESID 215 (Q): HA 3.960 3.960 4.106 -0.146 RESID 215 (Q): C 178.900 178.900 178.400 0.500 RESID 215 (Q): CA 58.610 58.610 58.215 0.396 RESID 215 (Q): CB 27.690 27.690 28.021 -0.331 RESID 215 (Q): H 7.060 7.060 8.416 -1.356 RESID 216 (M): N 119.440 119.440 118.942 0.498 RESID 216 (M): HA 4.140 4.140 4.360 -0.220 RESID 216 (M): C 178.310 178.310 178.320 -0.010 RESID 216 (M): CA 59.710 59.710 56.824 2.886 RESID 216 (M): CB 34.550 34.550 32.026 2.523 RESID 216 (M): H 7.920 7.920 7.743 0.177 RESID 217 (C): N 118.970 118.970 118.473 0.497 RESID 217 (C): HA 4.380 4.380 4.053 0.327 RESID 217 (C): C 176.910 176.910 177.087 -0.177 RESID 217 (C): CA 59.860 59.860 63.135 -3.275 RESID 217 (C): CB 41.940 41.940 26.453 15.486 RESID 217 (C): H 9.240 9.240 7.589 1.651 RESID 218 (I): N 123.890 123.890 117.452 6.438 RESID 218 (I): HA 3.500 3.500 3.944 -0.444 RESID 218 (I): C 177.990 177.990 177.626 0.364 RESID 218 (I): CA 66.820 66.820 64.904 1.916 RESID 218 (I): CB 38.080 38.080 37.292 0.788 RESID 218 (I): H 8.310 8.310 7.548 0.762 RESID 219 (T): N 118.720 118.720 115.396 3.324 RESID 219 (T): HA 3.900 3.900 3.960 -0.060 RESID 219 (T): C 176.710 176.710 176.778 -0.068 RESID 219 (T): CA 67.190 67.190 66.711 0.479 RESID 219 (T): CB 68.130 68.130 68.361 -0.231 RESID 219 (T): H 8.080 8.080 7.799 0.281 RESID 220 (Q): N 122.330 122.330 119.615 2.715 RESID 220 (Q): HA 3.620 3.620 4.181 -0.561 RESID 220 (Q): C 177.170 177.170 178.112 -0.942 RESID 220 (Q): CA 58.660 58.660 58.418 0.242 RESID 220 (Q): CB 28.140 28.140 27.873 0.267 RESID 220 (Q): H 8.750 8.750 7.617 1.133 RESID 221 (Y): N 120.710 120.710 122.546 -1.836 RESID 221 (Y): HA 2.880 2.880 4.223 -1.343 RESID 221 (Y): C 178.180 178.180 177.639 0.541 RESID 221 (Y): CA 62.050 62.050 60.824 1.226 RESID 221 (Y): CB 36.970 36.970 38.361 -1.391 RESID 221 (Y): H 8.610 8.610 7.671 0.939 RESID 222 (Q): N 120.070 120.070 117.195 2.875 RESID 222 (Q): HA 3.710 3.710 3.820 -0.110 RESID 222 (Q): C 178.660 178.660 179.126 -0.466 RESID 222 (Q): CA 59.080 59.080 58.082 0.998 RESID 222 (Q): CB 27.470 27.470 27.524 -0.054 RESID 222 (Q): H 8.210 8.210 8.492 -0.282 RESID 223 (R): N 118.900 118.900 119.031 -0.131 RESID 223 (R): HA 3.950 3.950 3.966 -0.016 RESID 223 (R): C 179.570 179.570 178.428 1.142 RESID 223 (R): CA 59.190 59.190 59.785 -0.595 RESID 223 (R): CB 30.440 30.440 29.880 0.560 RESID 223 (R): H 8.030 8.030 7.554 0.476 RESID 224 (E): N 117.480 117.480 118.364 -0.884 RESID 224 (E): HA 4.010 4.010 4.239 -0.229 RESID 224 (E): C 178.890 178.890 179.099 -0.209 RESID 224 (E): CA 57.740 57.740 59.083 -1.343 RESID 224 (E): CB 29.890 29.890 29.451 0.439 RESID 224 (E): H 8.260 8.260 7.774 0.486 RESID 225 (S): N 114.930 114.930 116.484 -1.554 RESID 225 (S): HA 3.950 3.950 4.049 -0.099 RESID 225 (S): C 175.620 175.620 176.831 -1.211 RESID 225 (S): CA 61.020 61.020 62.169 -1.149 RESID 225 (S): CB 62.680 62.680 62.272 0.409 RESID 225 (S): H 8.310 8.310 8.512 -0.202 RESID 226 (Q): N 120.300 120.300 120.640 -0.340 RESID 226 (Q): HA 4.120 4.120 4.074 0.046 RESID 226 (Q): C 177.260 177.260 178.541 -1.281 RESID 226 (Q): CA 57.910 57.910 58.826 -0.916 RESID 226 (Q): CB 28.280 28.280 28.116 0.164 RESID 226 (Q): H 7.620 7.620 8.203 -0.583 RESID 227 (A): N 120.920 120.920 121.989 -1.069 RESID 227 (A): HA 4.150 4.150 4.182 -0.032 RESID 227 (A): C 178.710 178.710 179.413 -0.703 RESID 227 (A): CA 53.900 53.900 54.781 -0.881 RESID 227 (A): CB 18.480 18.480 18.107 0.373 RESID 227 (A): H 7.590 7.590 7.604 -0.014 RESID 228 (Y): N 118.610 118.610 120.491 -1.881 RESID 228 (Y): HA 4.210 4.210 4.359 -0.149 RESID 228 (Y): C 176.800 176.800 176.821 -0.021 RESID 228 (Y): CA 59.850 59.850 61.099 -1.249 RESID 228 (Y): CB 38.680 38.680 38.803 -0.123 RESID 228 (Y): H 7.920 7.920 8.508 -0.588 RESID 229 (Y): N 118.570 118.570 117.241 1.329 RESID 229 (Y): HA 4.360 4.360 4.194 0.166 RESID 229 (Y): C 176.350 176.350 177.746 -1.396 RESID 229 (Y): CA 59.010 59.010 61.212 -2.202 RESID 229 (Y): CB 38.220 38.220 38.956 -0.736 RESID 229 (Y): H 7.860 7.860 8.184 -0.324 RESID 230 (Q): N 119.850 119.850 118.060 1.790 RESID 230 (Q): HA 4.210 4.210 4.225 -0.015 RESID 230 (Q): C 176.050 176.050 177.565 -1.515 RESID 230 (Q): CA 56.250 56.250 57.785 -1.535 RESID 230 (Q): CB 28.860 28.860 29.581 -0.721 RESID 230 (Q): H 7.920 7.920 7.744 0.176 RESID 231 (R): N 120.850 120.850 118.342 2.508 RESID 231 (R): HA 4.240 4.240 4.453 -0.213 RESID 231 (R): C 176.890 176.890 175.807 1.083 RESID 231 (R): CA 56.640 56.640 55.187 1.453 RESID 231 (R): CB 30.690 30.690 29.863 0.827 RESID 231 (R): H 7.980 7.980 8.095 -0.115 RESID 232 (G): N 109.450 109.450 107.178 2.272 RESID 232 (G): C 173.560 173.560 172.591 0.969 RESID 232 (G): CA 45.140 45.140 44.478 0.662 RESID 232 (G): H 8.250 8.250 7.283 0.967 RESID 233 (A): N 124.050 124.050 121.661 2.389 RESID 233 (A): HA 4.340 4.340 4.335 0.005 RESID 233 (A): C 176.870 176.870 176.533 0.337 RESID 233 (A): CA 52.390 52.390 51.391 0.999 RESID 233 (A): CB 19.440 19.440 19.685 -0.245 RESID 233 (A): H 8.080 8.080 7.899 0.181 N HA C CA CB H RESID 94 (L): -1.782 -0.347 0.815 0.672 -0.349 -0.134 RESID 95 (V): -3.284 -0.203 ----- 1.419 -2.274 0.038 RESID 96 (P): ----- -0.171 0.496 0.293 0.157 ----- RESID 97 (R): -2.638 -0.224 0.553 0.621 0.735 0.053 RESID 98 (G): -0.843 ----- 1.049 0.944 ----- 0.369 RESID 99 (S): -0.091 -0.464 1.104 0.646 -1.650 -0.430 RESID 100 (H): -1.083 -0.174 0.298 -0.034 -2.381 0.133 RESID 101 (M): 0.803 -0.357 0.573 0.460 -2.568 -0.248 RESID 102 (S): -1.228 -0.275 0.639 0.169 -0.933 -0.128 RESID 103 (N): 1.221 -0.181 0.835 0.361 -2.606 -0.019 RESID 104 (K): 1.556 0.210 ----- -1.402 0.323 -0.061 RESID 105 (P): ----- 0.076 0.432 -0.802 0.223 ----- RESID 106 (S): 4.385 -0.147 1.510 0.480 -1.148 0.890 RESID 107 (K): 3.700 0.150 ----- -1.156 -0.058 -0.344 RESID 108 (P): ----- -0.169 0.748 0.082 -0.413 ----- RESID 109 (K): -1.835 -0.233 0.724 0.939 -1.212 0.139 RESID 110 (T): -2.052 -0.071 -0.612 -0.254 0.345 -0.212 RESID 111 (N): -0.197 -0.157 0.299 0.274 -1.304 0.015 RESID 112 (M): -1.418 -0.267 1.141 -0.065 0.184 -0.210 RESID 113 (K): -4.211 -0.449 1.081 -0.160 -0.256 -0.422 RESID 114 (H): -0.464 -0.096 0.937 -0.353 -1.131 0.203 RESID 115 (V): 1.259 -0.399 1.103 -0.014 -0.488 -0.317 RESID 116 (A): -0.634 -0.329 1.866 0.840 -0.724 0.096 RESID 117 (G): 1.542 ----- -0.410 -0.293 ----- -2.143 RESID 118 (A): -0.173 -1.229 0.378 0.226 -1.468 -2.455 RESID 119 (A): 0.109 -1.022 0.999 0.137 -1.295 -2.301 RESID 120 (A): -0.192 -1.011 0.576 -0.189 -0.662 -2.477 RESID 121 (A): -0.836 -1.137 0.634 0.532 -0.835 -2.736 RESID 122 (G): 1.090 ----- -0.542 -0.058 ----- -2.301 RESID 123 (A): -1.084 -0.207 1.248 0.171 -1.370 -0.053 RESID 124 (V): -3.377 -0.351 1.065 0.281 -2.274 -0.271 RESID 125 (V): -3.896 -0.092 0.333 -0.493 1.423 -0.366 RESID 126 (G): -2.653 ----- 0.560 -0.033 ----- 0.091 RESID 127 (G): -1.292 ----- -1.001 0.152 ----- 0.238 RESID 128 (L): 0.798 -0.301 0.687 -0.452 -0.117 0.261 RESID 129 (G): 3.618 ----- 0.293 1.555 ----- 0.462 RESID 130 (G): -0.196 ----- 0.280 0.233 ----- 0.056 RESID 131 (Y): -1.302 -0.085 0.050 0.488 0.218 -0.236 RESID 132 (M): -1.009 -0.162 -1.350 -0.910 1.580 0.833 RESID 133 (L): -5.938 -0.453 2.152 -1.147 -0.353 -0.486 RESID 134 (G): 0.505 ----- -0.861 0.034 ----- 0.504 RESID 135 (S): -2.059 -0.115 1.751 1.103 -2.137 0.193 RESID 136 (V): 0.469 0.158 -0.274 0.473 0.053 0.158 RESID 137 (M): -0.665 0.060 -0.964 -0.330 1.940 0.907 RESID 138 (S): -0.341 -0.185 0.016 0.319 -0.563 0.226 RESID 139 (R): 3.644 0.127 ----- -0.804 ----- 0.040 RESID 140 (P): ----- -0.035 0.616 -0.265 -0.581 ----- RESID 141 (L): 7.850 -0.352 0.307 0.605 -4.082 0.812 RESID 142 (I): 5.209 -0.085 -0.828 -0.733 -0.997 -0.801 RESID 143 (H): -1.192 0.244 -0.076 -0.151 1.401 0.022 RESID 144 (F): 3.505 -0.169 -0.308 1.243 0.716 2.108 RESID 145 (G): 3.926 ----- -1.502 0.632 ----- 0.493 RESID 146 (N): -4.501 -0.305 -0.714 1.168 0.884 -0.909 RESID 147 (D): 1.304 -0.128 -0.798 0.562 0.154 0.073 RESID 148 (Y): -1.891 -0.075 0.289 0.220 -0.897 0.043 RESID 149 (E): 1.998 -0.338 -1.297 0.155 0.546 -0.566 RESID 150 (D): -2.629 -0.247 0.405 1.099 0.002 0.277 RESID 151 (R): 0.930 -0.162 -1.076 1.299 -0.201 -0.050 RESID 152 (Y): -1.563 -0.152 2.081 0.463 0.424 0.206 RESID 153 (Y): -0.233 0.029 -1.846 -0.086 -0.106 0.656 RESID 154 (R): -2.171 -0.032 0.659 0.918 -0.448 0.030 RESID 155 (E): -1.577 -0.108 0.087 -0.420 0.155 0.307 RESID 156 (N): -0.793 -0.176 -0.482 1.301 1.636 -0.282 RESID 157 (M): 0.710 -0.804 -1.045 1.008 -0.134 0.444 RESID 158 (Y): -2.771 -0.045 -0.092 0.025 -1.054 -0.618 RESID 159 (R): 0.661 0.112 1.285 0.937 1.544 0.875 RESID 160 (Y): 0.347 0.369 ----- -0.175 -3.551 0.154 RESID 161 (P): ----- 0.064 -0.375 1.131 -0.341 ----- RESID 162 (N): 1.020 -0.013 -2.473 -2.444 -1.456 -0.135 RESID 163 (Q): -4.901 -0.406 0.092 0.093 1.720 -0.344 RESID 164 (V): -0.394 0.420 0.441 -1.903 -0.667 0.541 RESID 165 (Y): 0.394 0.578 -0.765 -0.111 1.980 -0.071 RESID 166 (Y): -8.690 -0.420 ----- 0.323 -0.270 0.270 RESID 167 (R): ----- -0.045 ----- 0.542 -0.154 ----- RESID 168 (P): ----- 0.371 0.786 1.652 0.206 ----- RESID 169 (V): 2.303 0.876 ----- 0.868 1.060 0.236 RESID 170 (D): ----- ----- -2.252 -1.259 -1.048 ----- RESID 171 (Q): 1.516 0.399 ----- -3.382 ----- 0.434 RESID 173 (S): ----- 0.220 ----- -0.554 0.472 ----- RESID 174 (N): ----- -0.009 -2.422 -1.495 0.981 ----- RESID 175 (Q): -5.433 ----- -0.250 0.259 ----- -0.229 RESID 176 (N): -1.457 0.025 0.551 0.059 -0.697 0.308 RESID 177 (N): 0.597 0.112 ----- -0.144 -0.082 1.011 RESID 178 (F): ----- ----- 0.320 0.418 ----- ----- RESID 179 (V): -0.951 0.167 -0.691 1.049 1.193 1.039 RESID 180 (H): -0.704 0.018 -0.041 -0.123 -2.006 0.324 RESID 181 (D): -1.822 -0.040 -2.247 0.193 -0.008 -0.332 RESID 182 (C): 1.309 0.166 0.073 -2.824 14.481 -0.441 RESID 183 (V): 3.118 -0.026 -1.001 0.080 1.224 1.520 RESID 184 (N): -1.729 -0.153 0.304 0.323 0.552 -0.080 RESID 185 (I): -3.471 -0.086 -0.180 -1.655 0.014 0.810 RESID 186 (T): 1.176 -0.107 0.210 1.111 -0.665 -0.301 RESID 187 (V): 1.317 -0.197 -0.686 1.137 -0.139 0.308 RESID 188 (K): 0.980 0.183 -0.357 -0.419 0.119 0.052 RESID 199 (E): -0.624 0.863 0.306 0.478 0.888 -0.003 RESID 200 (N): -0.387 0.161 0.353 0.070 0.078 0.404 RESID 201 (F): 2.773 0.630 0.033 -0.690 -0.461 0.810 RESID 202 (T): 1.199 -0.021 -0.552 0.266 0.496 0.797 RESID 203 (E): -0.453 -0.049 0.556 0.052 0.050 0.132 RESID 204 (T): 0.663 -0.365 -1.218 0.659 0.193 0.296 RESID 205 (D): -3.653 -0.146 -0.970 0.304 0.836 -0.295 RESID 206 (I): 0.253 -0.280 -0.622 -0.892 -0.490 0.051 RESID 207 (K): -1.051 0.001 1.010 -0.557 0.027 0.243 RESID 208 (I): -0.494 -0.109 0.048 0.109 -0.313 0.111 RESID 209 (M): -1.364 0.125 -0.250 0.351 0.996 0.440 RESID 210 (E): -0.914 -0.336 -0.969 1.168 -0.250 0.478 RESID 211 (R): -2.927 0.090 0.395 0.598 0.789 -0.205 RESID 212 (V): 0.256 -0.143 0.336 0.612 1.186 0.225 RESID 213 (V): 0.314 0.056 -0.128 -0.668 -0.473 1.663 RESID 214 (E): 0.399 -0.494 -0.902 1.826 -0.568 -0.051 RESID 215 (Q): -4.054 -0.146 0.500 0.396 -0.331 -1.356 RESID 216 (M): 0.498 -0.220 -0.010 2.886 2.523 0.177 RESID 217 (C): 0.497 0.327 -0.177 -3.275 15.486 1.651 RESID 218 (I): 6.438 -0.444 0.364 1.916 0.788 0.762 RESID 219 (T): 3.324 -0.060 -0.068 0.479 -0.231 0.281 RESID 220 (Q): 2.715 -0.561 -0.942 0.242 0.267 1.133 RESID 221 (Y): -1.836 -1.343 0.541 1.226 -1.391 0.939 RESID 222 (Q): 2.875 -0.110 -0.466 0.998 -0.054 -0.282 RESID 223 (R): -0.131 -0.016 1.142 -0.595 0.560 0.476 RESID 224 (E): -0.884 -0.229 -0.209 -1.343 0.439 0.486 RESID 225 (S): -1.554 -0.099 -1.211 -1.149 0.409 -0.202 RESID 226 (Q): -0.340 0.046 -1.281 -0.916 0.164 -0.583 RESID 227 (A): -1.069 -0.032 -0.703 -0.881 0.373 -0.014 RESID 228 (Y): -1.881 -0.149 -0.021 -1.249 -0.123 -0.588 RESID 229 (Y): 1.329 0.166 -1.396 -2.202 -0.736 -0.324 RESID 230 (Q): 1.790 -0.015 -1.515 -1.535 -0.721 0.176 RESID 231 (R): 2.508 -0.213 1.083 1.453 0.827 -0.115 RESID 232 (G): 2.272 ----- 0.969 0.662 ----- 0.967 RESID 233 (A): 2.389 0.005 0.337 0.999 -0.245 0.181 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 119 Average Difference: 0.198 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 138 Average Difference: 0.106 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 119 Average Difference: -0.003 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 130 Average Difference: -0.077 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 2.267 ppm Count: 115 Average Difference: -0.082 +/- 2.276 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 119 Average Difference: -0.041 +/- 0.769 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 112.708 -2.198 RESID 93 (G): C 173.680 173.680 172.264 1.416 RESID 93 (G): CA 45.150 45.150 44.615 0.535 RESID 93 (G): H 8.410 8.410 8.326 0.084 RESID 94 (L): N 121.790 121.790 118.903 2.887 RESID 94 (L): HA 4.360 4.360 4.966 -0.606 RESID 94 (L): C 177.120 177.120 176.027 1.093 RESID 94 (L): CA 54.970 54.970 54.344 0.626 RESID 94 (L): CB 42.380 42.380 43.894 -1.514 RESID 94 (L): H 8.100 8.100 8.210 -0.110 RESID 95 (V): N 123.550 123.550 122.219 1.331 RESID 95 (V): HA 4.380 4.380 4.385 -0.005 RESID 95 (V): CA 59.800 59.800 59.726 0.074 RESID 95 (V): CB 32.550 32.550 31.871 0.679 RESID 95 (V): H 8.200 8.200 8.465 -0.265 RESID 96 (P): HA 4.390 4.390 4.645 -0.255 RESID 96 (P): C 176.840 176.840 176.224 0.616 RESID 96 (P): CA 63.040 63.040 62.807 0.233 RESID 96 (P): CB 32.080 32.080 32.503 -0.423 RESID 97 (R): N 122.000 122.000 120.737 1.263 RESID 97 (R): HA 4.300 4.300 4.857 -0.557 RESID 97 (R): C 176.970 176.970 176.276 0.694 RESID 97 (R): CA 56.300 56.300 55.139 1.161 RESID 97 (R): CB 30.810 30.810 31.652 -0.842 RESID 97 (R): H 8.490 8.490 8.791 -0.301 RESID 98 (G): N 110.160 110.160 108.669 1.491 RESID 98 (G): C 173.990 173.990 173.649 0.341 RESID 98 (G): CA 45.140 45.140 45.139 0.001 RESID 98 (G): H 8.460 8.460 8.646 -0.186 RESID 99 (S): N 115.360 115.360 115.612 -0.252 RESID 99 (S): HA 4.420 4.420 4.761 -0.341 RESID 99 (S): C 174.380 174.380 172.942 1.438 RESID 99 (S): CA 58.240 58.240 57.688 0.552 RESID 99 (S): CB 63.840 63.840 65.453 -1.613 RESID 99 (S): H 8.220 8.220 8.550 -0.330 RESID 100 (H): N 120.670 120.670 119.761 0.909 RESID 100 (H): HA 4.700 4.700 4.688 0.012 RESID 100 (H): C 174.540 174.540 173.542 0.998 RESID 100 (H): CA 55.590 55.590 56.101 -0.511 RESID 100 (H): CB 29.370 29.370 30.078 -0.708 RESID 100 (H): H 8.580 8.580 8.096 0.484 RESID 101 (M): N 121.760 121.760 121.788 -0.028 RESID 101 (M): HA 4.480 4.480 4.700 -0.220 RESID 101 (M): C 175.990 175.990 176.184 -0.194 RESID 101 (M): CA 55.430 55.430 55.514 -0.084 RESID 101 (M): CB 32.880 32.880 34.874 -1.994 RESID 101 (M): H 8.360 8.360 8.479 -0.119 RESID 102 (S): N 117.190 117.190 122.199 -5.009 RESID 102 (S): HA 4.470 4.470 4.659 -0.189 RESID 102 (S): C 174.070 174.070 174.221 -0.151 RESID 102 (S): CA 58.140 58.140 57.809 0.330 RESID 102 (S): CB 63.790 63.790 62.743 1.047 RESID 102 (S): H 8.400 8.400 8.863 -0.463 RESID 103 (N): N 121.100 121.100 121.349 -0.249 RESID 103 (N): HA 4.710 4.710 4.789 -0.079 RESID 103 (N): C 174.720 174.720 174.309 0.411 RESID 103 (N): CA 53.020 53.020 52.645 0.375 RESID 103 (N): CB 38.900 38.900 37.927 0.973 RESID 103 (N): H 8.460 8.460 8.435 0.025 RESID 104 (K): N 122.740 122.740 122.223 0.517 RESID 104 (K): HA 4.590 4.590 4.717 -0.127 RESID 104 (K): CA 54.190 54.190 53.859 0.330 RESID 104 (K): CB 32.540 32.540 33.215 -0.675 RESID 104 (K): H 8.270 8.270 7.675 0.595 RESID 105 (P): HA 4.450 4.450 4.424 0.026 RESID 105 (P): C 176.860 176.860 176.175 0.685 RESID 105 (P): CA 63.010 63.010 64.415 -1.405 RESID 105 (P): CB 32.130 32.130 32.079 0.051 RESID 106 (S): N 116.950 116.950 113.517 3.433 RESID 106 (S): HA 4.440 4.440 4.509 -0.069 RESID 106 (S): C 174.080 174.080 172.053 2.027 RESID 106 (S): CA 58.060 58.060 57.722 0.338 RESID 106 (S): CB 63.990 63.990 64.626 -0.636 RESID 106 (S): H 8.460 8.460 7.609 0.851 RESID 107 (K): N 124.140 124.140 121.122 3.018 RESID 107 (K): HA 4.610 4.610 4.672 -0.062 RESID 107 (K): CA 54.190 54.190 54.529 -0.339 RESID 107 (K): CB 32.590 32.590 33.230 -0.640 RESID 107 (K): H 8.350 8.350 8.395 -0.045 RESID 108 (P): HA 4.410 4.410 4.497 -0.087 RESID 108 (P): C 176.770 176.770 176.236 0.534 RESID 108 (P): CA 62.960 62.960 63.022 -0.062 RESID 108 (P): CB 32.180 32.180 31.812 0.368 RESID 109 (K): N 121.980 121.980 124.344 -2.364 RESID 109 (K): HA 4.330 4.330 4.694 -0.364 RESID 109 (K): C 176.780 176.780 175.759 1.021 RESID 109 (K): CA 56.350 56.350 54.830 1.520 RESID 109 (K): CB 32.940 32.940 34.880 -1.940 RESID 109 (K): H 8.520 8.520 8.610 -0.090 RESID 110 (T): N 115.200 115.200 116.144 -0.944 RESID 110 (T): HA 4.330 4.330 4.584 -0.254 RESID 110 (T): C 173.910 173.910 174.554 -0.644 RESID 110 (T): CA 61.620 61.620 61.438 0.181 RESID 110 (T): CB 69.940 69.940 69.748 0.192 RESID 110 (T): H 8.140 8.140 8.184 -0.044 RESID 111 (N): N 121.260 121.260 119.524 1.736 RESID 111 (N): HA 4.710 4.710 5.124 -0.414 RESID 111 (N): C 174.990 174.990 174.657 0.333 RESID 111 (N): CA 53.050 53.050 52.253 0.797 RESID 111 (N): CB 38.680 38.680 39.985 -1.305 RESID 111 (N): H 8.550 8.550 8.440 0.110 RESID 112 (M): N 121.220 121.220 119.764 1.456 RESID 112 (M): HA 4.430 4.430 4.557 -0.127 RESID 112 (M): C 175.960 175.960 174.844 1.116 RESID 112 (M): CA 55.430 55.430 55.132 0.298 RESID 112 (M): CB 32.810 32.810 35.527 -2.717 RESID 112 (M): H 8.340 8.340 8.291 0.049 RESID 113 (K): N 122.300 122.300 122.703 -0.403 RESID 113 (K): HA 4.240 4.240 4.607 -0.367 RESID 113 (K): C 176.120 176.120 175.133 0.987 RESID 113 (K): CA 56.350 56.350 55.953 0.397 RESID 113 (K): CB 33.020 33.020 33.324 -0.304 RESID 113 (K): H 8.310 8.310 8.463 -0.153 RESID 114 (H): N 120.480 120.480 122.305 -1.825 RESID 114 (H): HA 4.680 4.680 4.605 0.075 RESID 114 (H): C 174.320 174.320 173.240 1.080 RESID 114 (H): CA 55.400 55.400 55.938 -0.538 RESID 114 (H): CB 29.420 29.420 32.592 -3.172 RESID 114 (H): H 8.500 8.500 8.508 -0.008 RESID 115 (V): N 122.560 122.560 123.318 -0.758 RESID 115 (V): HA 4.090 4.090 4.381 -0.291 RESID 115 (V): C 175.460 175.460 174.517 0.943 RESID 115 (V): CA 61.980 61.980 61.433 0.547 RESID 115 (V): CB 32.860 32.860 33.973 -1.113 RESID 115 (V): H 8.160 8.160 8.115 0.045 RESID 116 (A): N 128.130 128.130 129.472 -1.342 RESID 116 (A): HA 4.290 4.290 4.447 -0.157 RESID 116 (A): C 178.010 178.010 175.662 2.348 RESID 116 (A): CA 52.590 52.590 52.416 0.174 RESID 116 (A): CB 19.220 19.220 20.530 -1.310 RESID 116 (A): H 8.460 8.460 8.485 -0.025 RESID 117 (G): N 108.640 108.640 109.310 -0.670 RESID 117 (G): C 173.850 173.850 172.536 1.314 RESID 117 (G): CA 45.120 45.120 45.250 -0.130 RESID 117 (G): H 8.380 8.380 8.378 0.002 RESID 118 (A): N 123.750 123.750 121.096 2.654 RESID 118 (A): HA 4.280 4.280 4.610 -0.330 RESID 118 (A): C 177.620 177.620 175.538 2.082 RESID 118 (A): CA 52.460 52.460 51.708 0.752 RESID 118 (A): CB 19.280 19.280 21.181 -1.901 RESID 118 (A): H 8.140 8.140 8.230 -0.090 RESID 119 (A): N 123.160 123.160 122.593 0.567 RESID 119 (A): HA 4.280 4.280 4.485 -0.205 RESID 119 (A): C 177.550 177.550 176.860 0.690 RESID 119 (A): CA 52.430 52.430 51.810 0.620 RESID 119 (A): CB 19.050 19.050 19.456 -0.406 RESID 119 (A): H 8.290 8.290 8.290 0.000 RESID 120 (A): N 123.190 123.190 123.105 0.085 RESID 120 (A): HA 4.270 4.270 4.398 -0.128 RESID 120 (A): C 177.490 177.490 176.831 0.659 RESID 120 (A): CA 52.340 52.340 51.772 0.569 RESID 120 (A): CB 19.140 19.140 20.297 -1.157 RESID 120 (A): H 8.190 8.190 8.409 -0.219 RESID 121 (A): N 123.140 123.140 123.399 -0.259 RESID 121 (A): HA 4.270 4.270 4.340 -0.070 RESID 121 (A): C 178.170 178.170 178.028 0.142 RESID 121 (A): CA 52.630 52.630 51.857 0.773 RESID 121 (A): CB 19.050 19.050 19.602 -0.552 RESID 121 (A): H 8.220 8.220 8.343 -0.123 RESID 122 (G): N 107.870 107.870 107.130 0.740 RESID 122 (G): C 173.660 173.660 173.078 0.582 RESID 122 (G): CA 45.130 45.130 44.157 0.973 RESID 122 (G): H 8.290 8.290 8.374 -0.084 RESID 123 (A): N 123.440 123.440 120.211 3.229 RESID 123 (A): HA 4.340 4.340 4.597 -0.257 RESID 123 (A): C 177.530 177.530 176.176 1.354 RESID 123 (A): CA 52.300 52.300 51.855 0.445 RESID 123 (A): CB 19.440 19.440 21.157 -1.717 RESID 123 (A): H 8.050 8.050 8.381 -0.331 RESID 124 (V): N 119.580 119.580 120.894 -1.314 RESID 124 (V): HA 4.110 4.110 4.468 -0.358 RESID 124 (V): C 176.310 176.310 175.021 1.289 RESID 124 (V): CA 62.180 62.180 61.879 0.301 RESID 124 (V): CB 32.740 32.740 33.383 -0.643 RESID 124 (V): H 8.120 8.120 8.166 -0.046 RESID 125 (V): N 124.550 124.550 127.182 -2.632 RESID 125 (V): HA 4.090 4.090 4.420 -0.330 RESID 125 (V): C 176.620 176.620 175.528 1.092 RESID 125 (V): CA 62.410 62.410 61.671 0.739 RESID 125 (V): CB 32.650 32.650 34.388 -1.738 RESID 125 (V): H 8.260 8.260 8.345 -0.085 RESID 126 (G): N 113.040 113.040 114.584 -1.544 RESID 126 (G): C 174.620 174.620 174.044 0.576 RESID 126 (G): CA 45.260 45.260 45.195 0.065 RESID 126 (G): H 8.550 8.550 8.769 -0.219 RESID 127 (G): N 108.320 108.320 109.143 -0.823 RESID 127 (G): C 174.310 174.310 175.264 -0.954 RESID 127 (G): CA 45.290 45.290 45.484 -0.194 RESID 127 (G): H 8.240 8.240 7.950 0.290 RESID 128 (L): N 121.600 121.600 122.250 -0.650 RESID 128 (L): HA 4.330 4.330 4.437 -0.107 RESID 128 (L): C 177.960 177.960 178.088 -0.128 RESID 128 (L): CA 55.000 55.000 55.446 -0.446 RESID 128 (L): CB 42.370 42.370 42.597 -0.227 RESID 128 (L): H 8.220 8.220 7.715 0.505 RESID 129 (G): N 109.570 109.570 106.167 3.403 RESID 129 (G): C 174.680 174.680 174.990 -0.310 RESID 129 (G): CA 46.070 46.070 45.590 0.480 RESID 129 (G): H 8.490 8.490 8.495 -0.005 RESID 130 (G): N 108.930 108.930 106.508 2.422 RESID 130 (G): C 173.790 173.790 172.685 1.105 RESID 130 (G): CA 45.090 45.090 44.849 0.241 RESID 130 (G): H 8.310 8.310 8.219 0.091 RESID 131 (Y): N 117.690 117.690 116.726 0.964 RESID 131 (Y): HA 4.460 4.460 4.910 -0.450 RESID 131 (Y): C 175.500 175.500 174.594 0.906 RESID 131 (Y): CA 57.990 57.990 55.955 2.035 RESID 131 (Y): CB 39.980 39.980 41.516 -1.536 RESID 131 (Y): H 7.770 7.770 7.629 0.141 RESID 132 (M): N 120.920 120.920 122.266 -1.346 RESID 132 (M): HA 4.520 4.520 4.762 -0.242 RESID 132 (M): C 172.910 172.910 174.651 -1.741 RESID 132 (M): CA 53.730 53.730 54.613 -0.883 RESID 132 (M): CB 34.590 34.590 34.039 0.551 RESID 132 (M): H 9.060 9.060 8.705 0.355 RESID 133 (L): N 121.230 121.230 129.650 -8.420 RESID 133 (L): HA 4.490 4.490 4.844 -0.354 RESID 133 (L): C 178.220 178.220 176.298 1.922 RESID 133 (L): CA 53.370 53.370 53.097 0.273 RESID 133 (L): CB 43.570 43.570 42.876 0.694 RESID 133 (L): H 8.070 8.070 8.559 -0.489 RESID 134 (G): N 114.740 114.740 115.185 -0.445 RESID 134 (G): C 172.560 172.560 173.540 -0.980 RESID 134 (G): CA 44.970 44.970 45.082 -0.112 RESID 134 (G): H 9.330 9.330 8.682 0.648 RESID 135 (S): N 112.910 112.910 114.253 -1.343 RESID 135 (S): HA 4.470 4.470 4.426 0.044 RESID 135 (S): C 175.420 175.420 173.743 1.677 RESID 135 (S): CA 58.410 58.410 57.079 1.331 RESID 135 (S): CB 63.990 63.990 65.954 -1.964 RESID 135 (S): H 8.320 8.320 7.979 0.341 RESID 136 (V): N 121.940 121.940 121.026 0.914 RESID 136 (V): HA 4.060 4.060 3.873 0.187 RESID 136 (V): C 175.950 175.950 174.882 1.068 RESID 136 (V): CA 63.900 63.900 63.396 0.504 RESID 136 (V): CB 32.160 32.160 32.026 0.134 RESID 136 (V): H 8.490 8.490 8.347 0.143 RESID 137 (M): N 125.490 125.490 126.782 -1.292 RESID 137 (M): HA 4.800 4.800 4.759 0.041 RESID 137 (M): C 175.290 175.290 175.279 0.011 RESID 137 (M): CA 53.640 53.640 53.459 0.180 RESID 137 (M): CB 36.990 36.990 35.026 1.964 RESID 137 (M): H 8.840 8.840 7.951 0.889 RESID 138 (S): N 116.140 116.140 115.588 0.552 RESID 138 (S): HA 4.330 4.330 4.399 -0.069 RESID 138 (S): C 174.340 174.340 174.717 -0.377 RESID 138 (S): CA 58.700 58.700 58.483 0.217 RESID 138 (S): CB 63.090 63.090 64.240 -1.150 RESID 138 (S): H 8.410 8.410 8.407 0.003 RESID 139 (R): N 125.960 125.960 122.679 3.281 RESID 139 (R): HA 4.420 4.420 4.704 -0.284 RESID 139 (R): CA 54.950 54.950 54.147 0.803 RESID 139 (R): H 8.630 8.630 8.473 0.157 RESID 140 (P): HA 4.370 4.370 4.550 -0.180 RESID 140 (P): C 176.060 176.060 175.914 0.146 RESID 140 (P): CA 62.450 62.450 62.506 -0.056 RESID 140 (P): CB 32.250 32.250 32.530 -0.280 RESID 141 (L): N 125.110 125.110 121.013 4.097 RESID 141 (L): HA 4.570 4.570 4.659 -0.089 RESID 141 (L): C 175.950 175.950 176.696 -0.746 RESID 141 (L): CA 54.370 54.370 54.605 -0.235 RESID 141 (L): CB 40.290 40.290 42.706 -2.417 RESID 141 (L): H 8.660 8.660 8.221 0.439 RESID 142 (I): N 122.550 122.550 117.628 4.922 RESID 142 (I): HA 3.960 3.960 4.067 -0.107 RESID 142 (I): C 173.690 173.690 174.239 -0.549 RESID 142 (I): CA 59.170 59.170 59.950 -0.780 RESID 142 (I): CB 39.730 39.730 40.937 -1.207 RESID 142 (I): H 7.080 7.080 7.947 -0.867 RESID 143 (H): N 122.200 122.200 124.124 -1.924 RESID 143 (H): HA 4.900 4.900 4.515 0.385 RESID 143 (H): C 174.570 174.570 174.566 0.004 RESID 143 (H): CA 54.120 54.120 55.038 -0.918 RESID 143 (H): CB 29.190 29.190 29.204 -0.014 RESID 143 (H): H 8.320 8.320 8.226 0.094 RESID 144 (F): N 125.520 125.520 125.623 -0.103 RESID 144 (F): HA 4.190 4.190 4.408 -0.218 RESID 144 (F): C 176.970 176.970 176.189 0.781 RESID 144 (F): CA 59.940 59.940 57.323 2.617 RESID 144 (F): CB 40.040 40.040 39.614 0.426 RESID 144 (F): H 10.200 10.200 8.033 2.167 RESID 145 (G): N 108.640 108.640 106.763 1.877 RESID 145 (G): C 173.200 173.200 173.617 -0.417 RESID 145 (G): CA 45.660 45.660 44.536 1.124 RESID 145 (G): H 9.010 9.010 8.241 0.769 RESID 146 (N): N 114.690 114.690 119.835 -5.145 RESID 146 (N): HA 4.860 4.860 5.106 -0.246 RESID 146 (N): C 174.220 174.220 174.970 -0.750 RESID 146 (N): CA 52.540 52.540 51.791 0.749 RESID 146 (N): CB 41.480 41.480 39.769 1.712 RESID 146 (N): H 7.290 7.290 8.003 -0.713 RESID 147 (D): N 123.680 123.680 126.032 -2.352 RESID 147 (D): HA 4.420 4.420 4.324 0.096 RESID 147 (D): C 177.620 177.620 178.339 -0.719 RESID 147 (D): CA 57.750 57.750 57.635 0.116 RESID 147 (D): CB 41.050 41.050 40.731 0.319 RESID 147 (D): H 8.970 8.970 9.081 -0.111 RESID 148 (Y): N 119.920 119.920 120.291 -0.371 RESID 148 (Y): HA 4.210 4.210 4.253 -0.043 RESID 148 (Y): C 177.990 177.990 177.391 0.599 RESID 148 (Y): CA 61.630 61.630 61.514 0.116 RESID 148 (Y): CB 37.570 37.570 38.677 -1.107 RESID 148 (Y): H 8.350 8.350 8.255 0.095 RESID 149 (E): N 119.510 119.510 118.261 1.249 RESID 149 (E): HA 3.520 3.520 3.852 -0.332 RESID 149 (E): C 177.750 177.750 179.197 -1.447 RESID 149 (E): CA 59.780 59.780 59.832 -0.052 RESID 149 (E): CB 29.370 29.370 28.805 0.565 RESID 149 (E): H 8.240 8.240 7.834 0.406 RESID 150 (D): N 117.840 117.840 120.557 -2.717 RESID 150 (D): HA 4.650 4.650 4.890 -0.240 RESID 150 (D): C 178.970 178.970 178.546 0.424 RESID 150 (D): CA 58.630 58.630 57.987 0.643 RESID 150 (D): CB 41.040 41.040 41.389 -0.349 RESID 150 (D): H 7.980 7.980 8.539 -0.559 RESID 151 (R): N 119.690 119.690 118.412 1.278 RESID 151 (R): HA 3.980 3.980 4.048 -0.068 RESID 151 (R): C 177.590 177.590 178.371 -0.781 RESID 151 (R): CA 59.510 59.510 59.154 0.356 RESID 151 (R): CB 29.870 29.870 29.655 0.215 RESID 151 (R): H 8.110 8.110 8.076 0.034 RESID 152 (Y): N 121.040 121.040 122.310 -1.270 RESID 152 (Y): HA 3.850 3.850 3.862 -0.012 RESID 152 (Y): C 179.570 179.570 177.691 1.879 RESID 152 (Y): CA 61.980 61.980 61.967 0.013 RESID 152 (Y): CB 38.480 38.480 38.008 0.472 RESID 152 (Y): H 8.420 8.420 8.192 0.228 RESID 153 (Y): N 119.300 119.300 118.899 0.401 RESID 153 (Y): HA 4.260 4.260 4.156 0.104 RESID 153 (Y): C 176.530 176.530 178.497 -1.967 RESID 153 (Y): CA 61.260 61.260 61.130 0.130 RESID 153 (Y): CB 38.490 38.490 38.659 -0.169 RESID 153 (Y): H 8.820 8.820 7.936 0.884 RESID 154 (R): N 116.710 116.710 118.989 -2.279 RESID 154 (R): HA 3.710 3.710 3.731 -0.021 RESID 154 (R): C 179.210 179.210 178.114 1.096 RESID 154 (R): CA 59.760 59.760 58.950 0.810 RESID 154 (R): CB 29.640 29.640 30.020 -0.380 RESID 154 (R): H 7.700 7.700 7.810 -0.110 RESID 155 (E): N 115.840 115.840 115.787 0.053 RESID 155 (E): HA 4.080 4.080 4.376 -0.296 RESID 155 (E): C 177.470 177.470 176.928 0.542 RESID 155 (E): CA 57.960 57.960 57.153 0.807 RESID 155 (E): CB 29.970 29.970 30.038 -0.069 RESID 155 (E): H 8.050 8.050 7.932 0.118 RESID 156 (N): N 115.060 115.060 117.457 -2.397 RESID 156 (N): HA 4.610 4.610 4.740 -0.130 RESID 156 (N): C 174.980 174.980 175.956 -0.976 RESID 156 (N): CA 54.290 54.290 53.301 0.989 RESID 156 (N): CB 40.820 40.820 38.864 1.956 RESID 156 (N): H 7.540 7.540 7.739 -0.199 RESID 157 (M): N 119.300 119.300 117.586 1.714 RESID 157 (M): HA 3.600 3.600 4.359 -0.759 RESID 157 (M): C 176.300 176.300 177.225 -0.925 RESID 157 (M): CA 59.740 59.740 58.028 1.712 RESID 157 (M): CB 32.290 32.290 32.032 0.258 RESID 157 (M): H 7.550 7.550 7.421 0.129 RESID 158 (Y): N 114.090 114.090 117.403 -3.313 RESID 158 (Y): HA 4.210 4.210 4.236 -0.026 RESID 158 (Y): C 175.940 175.940 176.087 -0.147 RESID 158 (Y): CA 59.100 59.100 59.299 -0.199 RESID 158 (Y): CB 36.470 36.470 37.590 -1.119 RESID 158 (Y): H 7.620 7.620 8.190 -0.570 RESID 159 (R): N 118.560 118.560 117.809 0.751 RESID 159 (R): HA 4.050 4.050 3.935 0.115 RESID 159 (R): C 176.560 176.560 175.382 1.178 RESID 159 (R): CA 56.220 56.220 55.247 0.973 RESID 159 (R): CB 30.520 30.520 29.026 1.494 RESID 159 (R): H 7.480 7.480 6.568 0.912 RESID 160 (Y): N 120.140 120.140 119.597 0.543 RESID 160 (Y): HA 5.060 5.060 4.702 0.358 RESID 160 (Y): CA 54.140 54.140 54.610 -0.470 RESID 160 (Y): CB 35.900 35.900 39.764 -3.864 RESID 160 (Y): H 7.400 7.400 7.259 0.141 RESID 161 (P): HA 4.650 4.650 4.649 0.001 RESID 161 (P): C 175.530 175.530 175.804 -0.274 RESID 161 (P): CA 63.670 63.670 62.655 1.015 RESID 161 (P): CB 32.920 32.920 33.492 -0.572 RESID 162 (N): N 115.570 115.570 114.724 0.846 RESID 162 (N): HA 4.740 4.740 4.673 0.067 RESID 162 (N): C 172.810 172.810 175.097 -2.287 RESID 162 (N): CA 51.610 51.610 53.579 -1.969 RESID 162 (N): CB 37.810 37.810 39.355 -1.544 RESID 162 (N): H 8.480 8.480 8.584 -0.104 RESID 163 (Q): N 113.330 113.330 119.113 -5.783 RESID 163 (Q): HA 4.500 4.500 5.033 -0.533 RESID 163 (Q): C 174.750 174.750 174.927 -0.177 RESID 163 (Q): CA 54.150 54.150 54.443 -0.293 RESID 163 (Q): CB 33.940 33.940 31.744 2.196 RESID 163 (Q): H 7.310 7.310 7.736 -0.426 RESID 164 (V): N 112.180 112.180 113.462 -1.282 RESID 164 (V): HA 4.870 4.870 4.517 0.353 RESID 164 (V): C 173.940 173.940 173.882 0.058 RESID 164 (V): CA 58.590 58.590 60.475 -1.885 RESID 164 (V): CB 33.750 33.750 34.731 -0.981 RESID 164 (V): H 8.550 8.550 8.180 0.370 RESID 165 (Y): N 120.850 120.850 119.001 1.849 RESID 165 (Y): HA 5.570 5.570 5.144 0.426 RESID 165 (Y): C 174.570 174.570 175.227 -0.657 RESID 165 (Y): CA 57.020 57.020 56.768 0.252 RESID 165 (Y): CB 41.700 41.700 41.230 0.470 RESID 165 (Y): H 8.240 8.240 8.043 0.197 RESID 166 (Y): N 111.060 111.060 116.010 -4.950 RESID 166 (Y): HA 4.780 4.780 4.975 -0.195 RESID 166 (Y): CA 55.860 55.860 57.373 -1.513 RESID 166 (Y): CB 40.310 40.310 39.801 0.509 RESID 166 (Y): H 8.570 8.570 8.473 0.097 RESID 167 (R): HA 4.610 4.610 4.709 -0.099 RESID 167 (R): CA 53.390 53.390 52.892 0.498 RESID 167 (R): CB 29.880 29.880 29.814 0.066 RESID 168 (P): HA 4.590 4.590 4.089 0.501 RESID 168 (P): C 178.080 178.080 177.005 1.075 RESID 168 (P): CA 63.450 63.450 62.064 1.386 RESID 168 (P): CB 32.590 32.590 32.548 0.042 RESID 169 (V): N 119.390 119.390 117.717 1.673 RESID 169 (V): HA 4.260 4.260 3.290 0.970 RESID 169 (V): CA 64.950 64.950 63.734 1.216 RESID 169 (V): CB 32.420 32.420 31.591 0.829 RESID 169 (V): H 8.620 8.620 8.371 0.249 RESID 170 (D): C 173.380 173.380 175.497 -2.117 RESID 170 (D): CA 53.170 53.170 54.473 -1.303 RESID 170 (D): CB 38.660 38.660 39.477 -0.817 RESID 171 (Q): N 120.230 120.230 117.606 2.624 RESID 171 (Q): HA 4.440 4.440 4.227 0.213 RESID 171 (Q): CA 53.480 53.480 56.574 -3.094 RESID 171 (Q): H 7.940 7.940 7.537 0.403 RESID 173 (S): HA 4.580 4.580 4.499 0.081 RESID 173 (S): CA 59.150 59.150 58.175 0.975 RESID 173 (S): CB 64.020 64.020 63.887 0.133 RESID 174 (N): HA 4.720 4.720 4.754 -0.034 RESID 174 (N): C 173.900 173.900 176.261 -2.361 RESID 174 (N): CA 52.270 52.270 52.543 -0.273 RESID 174 (N): CB 40.220 40.220 39.576 0.644 RESID 175 (Q): N 119.830 119.830 124.972 -5.142 RESID 175 (Q): C 176.830 176.830 177.421 -0.591 RESID 175 (Q): CA 59.030 59.030 59.213 -0.183 RESID 175 (Q): H 8.620 8.620 8.821 -0.201 RESID 176 (N): N 117.150 117.150 118.091 -0.941 RESID 176 (N): HA 4.210 4.210 4.188 0.022 RESID 176 (N): C 177.870 177.870 177.206 0.664 RESID 176 (N): CA 56.490 56.490 56.139 0.351 RESID 176 (N): CB 37.680 37.680 38.052 -0.372 RESID 176 (N): H 8.400 8.400 8.132 0.268 RESID 177 (N): N 118.450 118.450 116.793 1.657 RESID 177 (N): HA 4.550 4.550 4.376 0.174 RESID 177 (N): CA 56.000 56.000 55.930 0.070 RESID 177 (N): CB 38.030 38.030 37.933 0.097 RESID 177 (N): H 8.590 8.590 8.234 0.356 RESID 178 (F): C 177.640 177.640 177.276 0.364 RESID 178 (F): CA 60.890 60.890 59.802 1.088 RESID 179 (V): N 120.360 120.360 119.765 0.595 RESID 179 (V): HA 3.440 3.440 3.216 0.224 RESID 179 (V): C 176.790 176.790 177.480 -0.690 RESID 179 (V): CA 67.570 67.570 66.358 1.212 RESID 179 (V): CB 31.950 31.950 30.236 1.714 RESID 179 (V): H 8.900 8.900 7.016 1.884 RESID 180 (H): N 116.660 116.660 119.285 -2.625 RESID 180 (H): HA 4.300 4.300 4.288 0.012 RESID 180 (H): C 176.980 176.980 177.489 -0.509 RESID 180 (H): CA 59.300 59.300 59.929 -0.629 RESID 180 (H): CB 28.350 28.350 30.092 -1.742 RESID 180 (H): H 8.370 8.370 7.469 0.901 RESID 181 (D): N 118.500 118.500 119.680 -1.180 RESID 181 (D): HA 4.540 4.540 4.520 0.020 RESID 181 (D): C 176.030 176.030 178.359 -2.329 RESID 181 (D): CA 57.230 57.230 57.220 0.010 RESID 181 (D): CB 40.980 40.980 41.055 -0.075 RESID 181 (D): H 7.530 7.530 7.909 -0.379 RESID 182 (C): N 119.410 119.410 118.840 0.570 RESID 182 (C): HA 4.670 4.670 4.489 0.181 RESID 182 (C): C 177.170 177.170 176.811 0.359 RESID 182 (C): CA 58.660 58.660 61.949 -3.289 RESID 182 (C): CB 40.730 40.730 26.321 14.409 RESID 182 (C): H 8.030 8.030 8.600 -0.570 RESID 183 (V): N 124.440 124.440 120.132 4.308 RESID 183 (V): HA 3.610 3.610 3.727 -0.117 RESID 183 (V): C 176.980 176.980 177.417 -0.437 RESID 183 (V): CA 66.470 66.470 65.732 0.738 RESID 183 (V): CB 31.920 31.920 31.723 0.197 RESID 183 (V): H 9.150 9.150 7.717 1.433 RESID 184 (N): N 115.940 115.940 119.360 -3.420 RESID 184 (N): HA 4.280 4.280 4.475 -0.195 RESID 184 (N): C 177.630 177.630 177.774 -0.144 RESID 184 (N): CA 56.550 56.550 56.609 -0.059 RESID 184 (N): CB 38.820 38.820 38.896 -0.076 RESID 184 (N): H 7.640 7.640 7.491 0.149 RESID 185 (I): N 116.240 116.240 120.277 -4.037 RESID 185 (I): HA 3.790 3.790 3.733 0.057 RESID 185 (I): C 177.450 177.450 177.724 -0.274 RESID 185 (I): CA 61.530 61.530 64.036 -2.506 RESID 185 (I): CB 37.060 37.060 36.368 0.692 RESID 185 (I): H 8.310 8.310 8.569 -0.259 RESID 186 (T): N 117.950 117.950 115.537 2.413 RESID 186 (T): HA 4.010 4.010 4.057 -0.047 RESID 186 (T): C 177.170 177.170 177.079 0.091 RESID 186 (T): CA 68.360 68.360 66.233 2.127 RESID 186 (T): CB 68.220 68.220 68.344 -0.123 RESID 186 (T): H 7.980 7.980 7.659 0.321 RESID 187 (V): N 118.820 118.820 118.321 0.499 RESID 187 (V): HA 3.770 3.770 3.951 -0.181 RESID 187 (V): C 177.150 177.150 177.832 -0.682 RESID 187 (V): CA 66.040 66.040 64.744 1.296 RESID 187 (V): CB 31.310 31.310 30.994 0.316 RESID 187 (V): H 8.510 8.510 7.571 0.939 RESID 188 (K): N 120.040 120.040 118.758 1.282 RESID 188 (K): HA 4.240 4.240 4.047 0.193 RESID 188 (K): C 176.870 176.870 177.311 -0.441 RESID 188 (K): CA 57.250 57.250 57.466 -0.216 RESID 188 (K): CB 32.550 32.550 32.633 -0.083 RESID 188 (K): H 7.400 7.400 7.664 -0.264 RESID 199 (E): N 120.200 120.200 121.588 -1.388 RESID 199 (E): HA 4.320 4.320 3.593 0.727 RESID 199 (E): C 175.350 175.350 175.395 -0.045 RESID 199 (E): CA 56.160 56.160 55.658 0.502 RESID 199 (E): CB 30.890 30.890 30.650 0.240 RESID 199 (E): H 8.210 8.210 8.201 0.009 RESID 200 (N): N 116.110 116.110 116.034 0.076 RESID 200 (N): HA 4.490 4.490 4.231 0.259 RESID 200 (N): C 174.550 174.550 174.486 0.064 RESID 200 (N): CA 53.650 53.650 53.666 -0.016 RESID 200 (N): CB 37.650 37.650 37.112 0.538 RESID 200 (N): H 8.550 8.550 8.112 0.438 RESID 201 (F): N 118.760 118.760 115.993 2.767 RESID 201 (F): HA 5.250 5.250 4.531 0.719 RESID 201 (F): C 176.890 176.890 177.056 -0.166 RESID 201 (F): CA 56.260 56.260 57.535 -1.275 RESID 201 (F): CB 39.450 39.450 39.381 0.069 RESID 201 (F): H 8.070 8.070 7.171 0.899 RESID 202 (T): N 114.850 114.850 113.886 0.964 RESID 202 (T): HA 4.580 4.580 4.432 0.148 RESID 202 (T): C 175.130 175.130 175.449 -0.319 RESID 202 (T): CA 60.520 60.520 61.092 -0.572 RESID 202 (T): CB 71.820 71.820 70.430 1.390 RESID 202 (T): H 9.400 9.400 8.464 0.936 RESID 203 (E): N 119.840 119.840 120.188 -0.348 RESID 203 (E): HA 4.040 4.040 4.145 -0.105 RESID 203 (E): C 178.710 178.710 178.117 0.593 RESID 203 (E): CA 59.770 59.770 59.687 0.083 RESID 203 (E): CB 29.200 29.200 29.642 -0.442 RESID 203 (E): H 9.020 9.020 8.883 0.137 RESID 204 (T): N 115.470 115.470 115.057 0.413 RESID 204 (T): HA 3.810 3.810 4.136 -0.326 RESID 204 (T): C 175.160 175.160 176.356 -1.196 RESID 204 (T): CA 66.190 66.190 65.877 0.313 RESID 204 (T): CB 68.840 68.840 68.554 0.286 RESID 204 (T): H 7.940 7.940 7.741 0.199 RESID 205 (D): N 119.510 119.510 123.019 -3.509 RESID 205 (D): HA 4.480 4.480 4.607 -0.127 RESID 205 (D): C 177.520 177.520 178.267 -0.747 RESID 205 (D): CA 57.500 57.500 57.263 0.237 RESID 205 (D): CB 41.510 41.510 40.646 0.864 RESID 205 (D): H 7.560 7.560 7.895 -0.335 RESID 206 (I): N 119.500 119.500 119.198 0.302 RESID 206 (I): HA 3.460 3.460 3.729 -0.269 RESID 206 (I): C 177.090 177.090 177.640 -0.550 RESID 206 (I): CA 64.570 64.570 65.144 -0.574 RESID 206 (I): CB 37.290 37.290 37.764 -0.474 RESID 206 (I): H 8.160 8.160 7.753 0.407 RESID 207 (K): N 119.160 119.160 120.951 -1.791 RESID 207 (K): HA 4.050 4.050 4.050 0.000 RESID 207 (K): C 179.780 179.780 178.729 1.051 RESID 207 (K): CA 59.090 59.090 59.222 -0.132 RESID 207 (K): CB 32.180 32.180 32.339 -0.159 RESID 207 (K): H 7.670 7.670 7.366 0.304 RESID 208 (I): N 119.070 119.070 119.880 -0.810 RESID 208 (I): HA 3.760 3.760 3.582 0.178 RESID 208 (I): C 177.870 177.870 177.909 -0.039 RESID 208 (I): CA 63.980 63.980 65.101 -1.121 RESID 208 (I): CB 37.780 37.780 37.723 0.057 RESID 208 (I): H 7.690 7.690 7.234 0.456 RESID 209 (M): N 118.890 118.890 119.375 -0.485 RESID 209 (M): HA 3.760 3.760 3.566 0.194 RESID 209 (M): C 177.920 177.920 177.681 0.239 RESID 209 (M): CA 59.020 59.020 58.973 0.047 RESID 209 (M): CB 32.990 32.990 32.032 0.958 RESID 209 (M): H 8.850 8.850 8.530 0.320 RESID 210 (E): N 117.940 117.940 118.163 -0.223 RESID 210 (E): HA 3.670 3.670 3.876 -0.206 RESID 210 (E): C 178.230 178.230 178.862 -0.632 RESID 210 (E): CA 60.740 60.740 59.668 1.072 RESID 210 (E): CB 28.930 28.930 29.368 -0.438 RESID 210 (E): H 8.540 8.540 7.830 0.710 RESID 211 (R): N 116.430 116.430 119.176 -2.746 RESID 211 (R): HA 4.200 4.200 4.092 0.108 RESID 211 (R): C 179.080 179.080 178.799 0.281 RESID 211 (R): CA 58.390 58.390 58.703 -0.313 RESID 211 (R): CB 30.430 30.430 30.100 0.330 RESID 211 (R): H 7.240 7.240 7.441 -0.201 RESID 212 (V): N 120.190 120.190 120.844 -0.654 RESID 212 (V): HA 3.470 3.470 3.459 0.011 RESID 212 (V): C 177.760 177.760 178.164 -0.404 RESID 212 (V): CA 66.300 66.300 66.406 -0.106 RESID 212 (V): CB 32.790 32.790 31.478 1.312 RESID 212 (V): H 8.050 8.050 8.218 -0.168 RESID 213 (V): N 119.080 119.080 118.506 0.574 RESID 213 (V): HA 3.680 3.680 3.524 0.156 RESID 213 (V): C 177.530 177.530 177.435 0.095 RESID 213 (V): CA 65.980 65.980 66.607 -0.627 RESID 213 (V): CB 31.040 31.040 31.665 -0.625 RESID 213 (V): H 9.200 9.200 8.315 0.885 RESID 214 (E): N 120.860 120.860 120.363 0.497 RESID 214 (E): HA 3.550 3.550 3.835 -0.285 RESID 214 (E): C 177.540 177.540 178.478 -0.938 RESID 214 (E): CA 60.980 60.980 59.660 1.320 RESID 214 (E): CB 29.190 29.190 29.582 -0.392 RESID 214 (E): H 7.880 7.880 7.904 -0.024 RESID 215 (Q): N 114.450 114.450 116.750 -2.300 RESID 215 (Q): HA 3.960 3.960 4.063 -0.103 RESID 215 (Q): C 178.900 178.900 178.420 0.480 RESID 215 (Q): CA 58.610 58.610 58.381 0.229 RESID 215 (Q): CB 27.690 27.690 28.271 -0.581 RESID 215 (Q): H 7.060 7.060 8.225 -1.165 RESID 216 (M): N 119.440 119.440 118.445 0.995 RESID 216 (M): HA 4.140 4.140 4.329 -0.189 RESID 216 (M): C 178.310 178.310 177.980 0.330 RESID 216 (M): CA 59.710 59.710 56.692 3.018 RESID 216 (M): CB 34.550 34.550 31.879 2.671 RESID 216 (M): H 7.920 7.920 7.293 0.627 RESID 217 (C): N 118.970 118.970 118.427 0.543 RESID 217 (C): HA 4.380 4.380 4.103 0.277 RESID 217 (C): C 176.910 176.910 177.556 -0.646 RESID 217 (C): CA 59.860 59.860 63.221 -3.361 RESID 217 (C): CB 41.940 41.940 26.092 15.848 RESID 217 (C): H 9.240 9.240 8.012 1.228 RESID 218 (I): N 123.890 123.890 117.610 6.280 RESID 218 (I): HA 3.500 3.500 3.809 -0.309 RESID 218 (I): C 177.990 177.990 177.578 0.412 RESID 218 (I): CA 66.820 66.820 65.198 1.622 RESID 218 (I): CB 38.080 38.080 36.999 1.081 RESID 218 (I): H 8.310 8.310 7.549 0.761 RESID 219 (T): N 118.720 118.720 114.924 3.796 RESID 219 (T): HA 3.900 3.900 3.923 -0.023 RESID 219 (T): C 176.710 176.710 176.720 -0.010 RESID 219 (T): CA 67.190 67.190 67.290 -0.100 RESID 219 (T): CB 68.130 68.130 68.595 -0.465 RESID 219 (T): H 8.080 8.080 7.763 0.317 RESID 220 (Q): N 122.330 122.330 119.512 2.818 RESID 220 (Q): HA 3.620 3.620 4.113 -0.493 RESID 220 (Q): C 177.170 177.170 177.871 -0.701 RESID 220 (Q): CA 58.660 58.660 58.327 0.333 RESID 220 (Q): CB 28.140 28.140 28.412 -0.272 RESID 220 (Q): H 8.750 8.750 7.735 1.015 RESID 221 (Y): N 120.710 120.710 121.823 -1.113 RESID 221 (Y): HA 2.880 2.880 4.330 -1.450 RESID 221 (Y): C 178.180 178.180 177.756 0.424 RESID 221 (Y): CA 62.050 62.050 60.657 1.393 RESID 221 (Y): CB 36.970 36.970 38.193 -1.223 RESID 221 (Y): H 8.610 8.610 7.507 1.103 RESID 222 (Q): N 120.070 120.070 116.797 3.273 RESID 222 (Q): HA 3.710 3.710 3.655 0.055 RESID 222 (Q): C 178.660 178.660 178.706 -0.046 RESID 222 (Q): CA 59.080 59.080 58.434 0.646 RESID 222 (Q): CB 27.470 27.470 27.322 0.148 RESID 222 (Q): H 8.210 8.210 8.689 -0.479 RESID 223 (R): N 118.900 118.900 118.119 0.781 RESID 223 (R): HA 3.950 3.950 4.270 -0.320 RESID 223 (R): C 179.570 179.570 178.938 0.632 RESID 223 (R): CA 59.190 59.190 59.486 -0.296 RESID 223 (R): CB 30.440 30.440 30.065 0.375 RESID 223 (R): H 8.030 8.030 7.487 0.543 RESID 224 (E): N 117.480 117.480 118.818 -1.338 RESID 224 (E): HA 4.010 4.010 4.274 -0.264 RESID 224 (E): C 178.890 178.890 178.959 -0.069 RESID 224 (E): CA 57.740 57.740 58.763 -1.023 RESID 224 (E): CB 29.890 29.890 29.256 0.634 RESID 224 (E): H 8.260 8.260 7.532 0.728 RESID 225 (S): N 114.930 114.930 116.798 -1.868 RESID 225 (S): HA 3.950 3.950 4.100 -0.150 RESID 225 (S): C 175.620 175.620 176.410 -0.790 RESID 225 (S): CA 61.020 61.020 62.235 -1.215 RESID 225 (S): CB 62.680 62.680 62.769 -0.089 RESID 225 (S): H 8.310 8.310 8.448 -0.138 RESID 226 (Q): N 120.300 120.300 119.649 0.651 RESID 226 (Q): HA 4.120 4.120 4.029 0.091 RESID 226 (Q): C 177.260 177.260 178.271 -1.011 RESID 226 (Q): CA 57.910 57.910 58.432 -0.522 RESID 226 (Q): CB 28.280 28.280 28.008 0.272 RESID 226 (Q): H 7.620 7.620 7.941 -0.321 RESID 227 (A): N 120.920 120.920 122.214 -1.294 RESID 227 (A): HA 4.150 4.150 4.112 0.038 RESID 227 (A): C 178.710 178.710 179.280 -0.570 RESID 227 (A): CA 53.900 53.900 54.495 -0.595 RESID 227 (A): CB 18.480 18.480 18.291 0.189 RESID 227 (A): H 7.590 7.590 7.460 0.130 RESID 228 (Y): N 118.610 118.610 120.718 -2.108 RESID 228 (Y): HA 4.210 4.210 4.515 -0.305 RESID 228 (Y): C 176.800 176.800 177.818 -1.018 RESID 228 (Y): CA 59.850 59.850 61.224 -1.374 RESID 228 (Y): CB 38.680 38.680 38.804 -0.124 RESID 228 (Y): H 7.920 7.920 8.348 -0.428 RESID 229 (Y): N 118.570 118.570 118.000 0.570 RESID 229 (Y): HA 4.360 4.360 4.188 0.172 RESID 229 (Y): C 176.350 176.350 177.138 -0.788 RESID 229 (Y): CA 59.010 59.010 61.135 -2.125 RESID 229 (Y): CB 38.220 38.220 38.645 -0.425 RESID 229 (Y): H 7.860 7.860 8.529 -0.669 RESID 230 (Q): N 119.850 119.850 117.506 2.344 RESID 230 (Q): HA 4.210 4.210 4.362 -0.152 RESID 230 (Q): C 176.050 176.050 175.784 0.266 RESID 230 (Q): CA 56.250 56.250 56.771 -0.521 RESID 230 (Q): CB 28.860 28.860 30.481 -1.621 RESID 230 (Q): H 7.920 7.920 7.644 0.276 RESID 231 (R): N 120.850 120.850 119.169 1.681 RESID 231 (R): HA 4.240 4.240 4.521 -0.281 RESID 231 (R): C 176.890 176.890 174.627 2.263 RESID 231 (R): CA 56.640 56.640 55.152 1.488 RESID 231 (R): CB 30.690 30.690 32.322 -1.631 RESID 231 (R): H 7.980 7.980 7.981 -0.001 RESID 232 (G): N 109.450 109.450 110.696 -1.246 RESID 232 (G): C 173.560 173.560 173.093 0.467 RESID 232 (G): CA 45.140 45.140 45.178 -0.038 RESID 232 (G): H 8.250 8.250 8.476 -0.226 RESID 233 (A): N 124.050 124.050 122.414 1.636 RESID 233 (A): HA 4.340 4.340 4.785 -0.445 RESID 233 (A): C 176.870 176.870 177.252 -0.382 RESID 233 (A): CA 52.390 52.390 52.104 0.286 RESID 233 (A): CB 19.440 19.440 19.196 0.244 RESID 233 (A): H 8.080 8.080 8.142 -0.062 N HA C CA CB H RESID 94 (L): 2.887 -0.606 1.093 0.626 -1.514 -0.110 RESID 95 (V): 1.331 -0.005 ----- 0.074 0.679 -0.265 RESID 96 (P): ----- -0.255 0.616 0.233 -0.423 ----- RESID 97 (R): 1.263 -0.557 0.694 1.161 -0.842 -0.301 RESID 98 (G): 1.491 ----- 0.341 0.001 ----- -0.186 RESID 99 (S): -0.252 -0.341 1.438 0.552 -1.613 -0.330 RESID 100 (H): 0.909 0.012 0.998 -0.511 -0.708 0.484 RESID 101 (M): -0.028 -0.220 -0.194 -0.084 -1.994 -0.119 RESID 102 (S): -5.009 -0.189 -0.151 0.330 1.047 -0.463 RESID 103 (N): -0.249 -0.079 0.411 0.375 0.973 0.025 RESID 104 (K): 0.517 -0.127 ----- 0.330 -0.675 0.595 RESID 105 (P): ----- 0.026 0.685 -1.405 0.051 ----- RESID 106 (S): 3.433 -0.069 2.027 0.338 -0.636 0.851 RESID 107 (K): 3.018 -0.062 ----- -0.339 -0.640 -0.045 RESID 108 (P): ----- -0.087 0.534 -0.062 0.368 ----- RESID 109 (K): -2.364 -0.364 1.021 1.520 -1.940 -0.090 RESID 110 (T): -0.944 -0.254 -0.644 0.181 0.192 -0.044 RESID 111 (N): 1.736 -0.414 0.333 0.797 -1.305 0.110 RESID 112 (M): 1.456 -0.127 1.116 0.298 -2.717 0.049 RESID 113 (K): -0.403 -0.367 0.987 0.397 -0.304 -0.153 RESID 114 (H): -1.825 0.075 1.080 -0.538 -3.172 -0.008 RESID 115 (V): -0.758 -0.291 0.943 0.547 -1.113 0.045 RESID 116 (A): -1.342 -0.157 2.348 0.174 -1.310 -0.025 RESID 117 (G): -0.670 ----- 1.314 -0.130 ----- 0.002 RESID 118 (A): 2.654 -0.330 2.082 0.752 -1.901 -0.090 RESID 119 (A): 0.567 -0.205 0.690 0.620 -0.406 0.000 RESID 120 (A): 0.085 -0.128 0.659 0.569 -1.157 -0.219 RESID 121 (A): -0.259 -0.070 0.142 0.773 -0.552 -0.123 RESID 122 (G): 0.740 ----- 0.582 0.973 ----- -0.084 RESID 123 (A): 3.229 -0.257 1.354 0.445 -1.717 -0.331 RESID 124 (V): -1.314 -0.358 1.289 0.301 -0.643 -0.046 RESID 125 (V): -2.632 -0.330 1.092 0.739 -1.738 -0.085 RESID 126 (G): -1.544 ----- 0.576 0.065 ----- -0.219 RESID 127 (G): -0.823 ----- -0.954 -0.194 ----- 0.290 RESID 128 (L): -0.650 -0.107 -0.128 -0.446 -0.227 0.505 RESID 129 (G): 3.403 ----- -0.310 0.480 ----- -0.005 RESID 130 (G): 2.422 ----- 1.105 0.241 ----- 0.091 RESID 131 (Y): 0.964 -0.450 0.906 2.035 -1.536 0.141 RESID 132 (M): -1.346 -0.242 -1.741 -0.883 0.551 0.355 RESID 133 (L): -8.420 -0.354 1.922 0.273 0.694 -0.489 RESID 134 (G): -0.445 ----- -0.980 -0.112 ----- 0.648 RESID 135 (S): -1.343 0.044 1.677 1.331 -1.964 0.341 RESID 136 (V): 0.914 0.187 1.068 0.504 0.134 0.143 RESID 137 (M): -1.292 0.041 0.011 0.180 1.964 0.889 RESID 138 (S): 0.552 -0.069 -0.377 0.217 -1.150 0.003 RESID 139 (R): 3.281 -0.284 ----- 0.803 ----- 0.157 RESID 140 (P): ----- -0.180 0.146 -0.056 -0.280 ----- RESID 141 (L): 4.097 -0.089 -0.746 -0.235 -2.417 0.439 RESID 142 (I): 4.922 -0.107 -0.549 -0.780 -1.207 -0.867 RESID 143 (H): -1.924 0.385 0.004 -0.918 -0.014 0.094 RESID 144 (F): -0.103 -0.218 0.781 2.617 0.426 2.167 RESID 145 (G): 1.877 ----- -0.417 1.124 ----- 0.769 RESID 146 (N): -5.145 -0.246 -0.750 0.749 1.712 -0.713 RESID 147 (D): -2.352 0.096 -0.719 0.116 0.319 -0.111 RESID 148 (Y): -0.371 -0.043 0.599 0.116 -1.107 0.095 RESID 149 (E): 1.249 -0.332 -1.447 -0.052 0.565 0.406 RESID 150 (D): -2.717 -0.240 0.424 0.643 -0.349 -0.559 RESID 151 (R): 1.278 -0.068 -0.781 0.356 0.215 0.034 RESID 152 (Y): -1.270 -0.012 1.879 0.013 0.472 0.228 RESID 153 (Y): 0.401 0.104 -1.967 0.130 -0.169 0.884 RESID 154 (R): -2.279 -0.021 1.096 0.810 -0.380 -0.110 RESID 155 (E): 0.053 -0.296 0.542 0.807 -0.069 0.118 RESID 156 (N): -2.397 -0.130 -0.976 0.989 1.956 -0.199 RESID 157 (M): 1.714 -0.759 -0.925 1.712 0.258 0.129 RESID 158 (Y): -3.313 -0.026 -0.147 -0.199 -1.119 -0.570 RESID 159 (R): 0.751 0.115 1.178 0.973 1.494 0.912 RESID 160 (Y): 0.543 0.358 ----- -0.470 -3.864 0.141 RESID 161 (P): ----- 0.001 -0.274 1.015 -0.572 ----- RESID 162 (N): 0.846 0.067 -2.287 -1.969 -1.544 -0.104 RESID 163 (Q): -5.783 -0.533 -0.177 -0.293 2.196 -0.426 RESID 164 (V): -1.282 0.353 0.058 -1.885 -0.981 0.370 RESID 165 (Y): 1.849 0.426 -0.657 0.252 0.470 0.197 RESID 166 (Y): -4.950 -0.195 ----- -1.513 0.509 0.097 RESID 167 (R): ----- -0.099 ----- 0.498 0.066 ----- RESID 168 (P): ----- 0.501 1.075 1.386 0.042 ----- RESID 169 (V): 1.673 0.970 ----- 1.216 0.829 0.249 RESID 170 (D): ----- ----- -2.117 -1.303 -0.817 ----- RESID 171 (Q): 2.624 0.213 ----- -3.094 ----- 0.403 RESID 173 (S): ----- 0.081 ----- 0.975 0.133 ----- RESID 174 (N): ----- -0.034 -2.361 -0.273 0.644 ----- RESID 175 (Q): -5.142 ----- -0.591 -0.183 ----- -0.201 RESID 176 (N): -0.941 0.022 0.664 0.351 -0.372 0.268 RESID 177 (N): 1.657 0.174 ----- 0.070 0.097 0.356 RESID 178 (F): ----- ----- 0.364 1.088 ----- ----- RESID 179 (V): 0.595 0.224 -0.690 1.212 1.714 1.884 RESID 180 (H): -2.625 0.012 -0.509 -0.629 -1.742 0.901 RESID 181 (D): -1.180 0.020 -2.329 0.010 -0.075 -0.379 RESID 182 (C): 0.570 0.181 0.359 -3.289 14.409 -0.570 RESID 183 (V): 4.308 -0.117 -0.437 0.738 0.197 1.433 RESID 184 (N): -3.420 -0.195 -0.144 -0.059 -0.076 0.149 RESID 185 (I): -4.037 0.057 -0.274 -2.506 0.692 -0.259 RESID 186 (T): 2.413 -0.047 0.091 2.127 -0.123 0.321 RESID 187 (V): 0.499 -0.181 -0.682 1.296 0.316 0.939 RESID 188 (K): 1.282 0.193 -0.441 -0.216 -0.083 -0.264 RESID 199 (E): -1.388 0.727 -0.045 0.502 0.240 0.009 RESID 200 (N): 0.076 0.259 0.064 -0.016 0.538 0.438 RESID 201 (F): 2.767 0.719 -0.166 -1.275 0.069 0.899 RESID 202 (T): 0.964 0.148 -0.319 -0.572 1.390 0.936 RESID 203 (E): -0.348 -0.105 0.593 0.083 -0.442 0.137 RESID 204 (T): 0.413 -0.326 -1.196 0.313 0.286 0.199 RESID 205 (D): -3.509 -0.127 -0.747 0.237 0.864 -0.335 RESID 206 (I): 0.302 -0.269 -0.550 -0.574 -0.474 0.407 RESID 207 (K): -1.791 0.000 1.051 -0.132 -0.159 0.304 RESID 208 (I): -0.810 0.178 -0.039 -1.121 0.057 0.456 RESID 209 (M): -0.485 0.194 0.239 0.047 0.958 0.320 RESID 210 (E): -0.223 -0.206 -0.632 1.072 -0.438 0.710 RESID 211 (R): -2.746 0.108 0.281 -0.313 0.330 -0.201 RESID 212 (V): -0.654 0.011 -0.404 -0.106 1.312 -0.168 RESID 213 (V): 0.574 0.156 0.095 -0.627 -0.625 0.885 RESID 214 (E): 0.497 -0.285 -0.938 1.320 -0.392 -0.024 RESID 215 (Q): -2.300 -0.103 0.480 0.229 -0.581 -1.165 RESID 216 (M): 0.995 -0.189 0.330 3.018 2.671 0.627 RESID 217 (C): 0.543 0.277 -0.646 -3.361 15.848 1.228 RESID 218 (I): 6.280 -0.309 0.412 1.622 1.081 0.761 RESID 219 (T): 3.796 -0.023 -0.010 -0.100 -0.465 0.317 RESID 220 (Q): 2.818 -0.493 -0.701 0.333 -0.272 1.015 RESID 221 (Y): -1.113 -1.450 0.424 1.393 -1.223 1.103 RESID 222 (Q): 3.273 0.055 -0.046 0.646 0.148 -0.479 RESID 223 (R): 0.781 -0.320 0.632 -0.296 0.375 0.543 RESID 224 (E): -1.338 -0.264 -0.069 -1.023 0.634 0.728 RESID 225 (S): -1.868 -0.150 -0.790 -1.215 -0.089 -0.138 RESID 226 (Q): 0.651 0.091 -1.011 -0.522 0.272 -0.321 RESID 227 (A): -1.294 0.038 -0.570 -0.595 0.189 0.130 RESID 228 (Y): -2.108 -0.305 -1.018 -1.374 -0.124 -0.428 RESID 229 (Y): 0.570 0.172 -0.788 -2.125 -0.425 -0.669 RESID 230 (Q): 2.344 -0.152 0.266 -0.521 -1.621 0.276 RESID 231 (R): 1.681 -0.281 2.263 1.488 -1.631 -0.001 RESID 232 (G): -1.246 ----- 0.467 -0.038 ----- -0.226 RESID 233 (A): 1.636 -0.445 -0.382 0.286 0.244 -0.062 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 119 Average Difference: 0.063 +/- 2.342 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 138 Average Difference: 0.071 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 119 Average Difference: -0.096 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 130 Average Difference: -0.117 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 2.283 ppm Count: 115 Average Difference: -0.032 +/- 2.292 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 119 Average Difference: -0.158 +/- 0.518 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 110.328 0.182 RESID 93 (G): C 173.680 173.680 172.907 0.773 RESID 93 (G): CA 45.150 45.150 44.963 0.187 RESID 93 (G): H 8.410 8.410 8.257 0.153 RESID 94 (L): N 121.790 121.790 119.114 2.676 RESID 94 (L): HA 4.360 4.360 4.936 -0.576 RESID 94 (L): C 177.120 177.120 176.160 0.960 RESID 94 (L): CA 54.970 54.970 54.318 0.652 RESID 94 (L): CB 42.380 42.380 43.688 -1.308 RESID 94 (L): H 8.100 8.100 8.175 -0.075 RESID 95 (V): N 123.550 123.550 121.769 1.781 RESID 95 (V): HA 4.380 4.380 4.457 -0.077 RESID 95 (V): CA 59.800 59.800 61.032 -1.232 RESID 95 (V): CB 32.550 32.550 32.165 0.385 RESID 95 (V): H 8.200 8.200 8.395 -0.195 RESID 96 (P): HA 4.390 4.390 4.758 -0.368 RESID 96 (P): C 176.840 176.840 176.140 0.700 RESID 96 (P): CA 63.040 63.040 63.211 -0.171 RESID 96 (P): CB 32.080 32.080 33.123 -1.043 RESID 97 (R): N 122.000 122.000 119.975 2.025 RESID 97 (R): HA 4.300 4.300 5.055 -0.755 RESID 97 (R): C 176.970 176.970 174.942 2.028 RESID 97 (R): CA 56.300 56.300 55.193 1.107 RESID 97 (R): CB 30.810 30.810 32.006 -1.196 RESID 97 (R): H 8.490 8.490 8.922 -0.432 RESID 98 (G): N 110.160 110.160 109.468 0.692 RESID 98 (G): C 173.990 173.990 173.371 0.619 RESID 98 (G): CA 45.140 45.140 44.816 0.324 RESID 98 (G): H 8.460 8.460 9.209 -0.749 RESID 99 (S): N 115.360 115.360 117.414 -2.054 RESID 99 (S): HA 4.420 4.420 5.100 -0.680 RESID 99 (S): C 174.380 174.380 173.219 1.161 RESID 99 (S): CA 58.240 58.240 57.492 0.748 RESID 99 (S): CB 63.840 63.840 64.949 -1.109 RESID 99 (S): H 8.220 8.220 8.769 -0.549 RESID 100 (H): N 120.670 120.670 124.133 -3.463 RESID 100 (H): HA 4.700 4.700 4.967 -0.267 RESID 100 (H): C 174.540 174.540 173.004 1.536 RESID 100 (H): CA 55.590 55.590 56.653 -1.063 RESID 100 (H): CB 29.370 29.370 30.941 -1.571 RESID 100 (H): H 8.580 8.580 8.935 -0.355 RESID 101 (M): N 121.760 121.760 122.158 -0.398 RESID 101 (M): HA 4.480 4.480 4.319 0.161 RESID 101 (M): C 175.990 175.990 173.706 2.284 RESID 101 (M): CA 55.430 55.430 54.795 0.634 RESID 101 (M): CB 32.880 32.880 34.667 -1.787 RESID 101 (M): H 8.360 8.360 7.919 0.441 RESID 102 (S): N 117.190 117.190 117.215 -0.025 RESID 102 (S): HA 4.470 4.470 5.133 -0.663 RESID 102 (S): C 174.070 174.070 172.553 1.517 RESID 102 (S): CA 58.140 58.140 57.977 0.163 RESID 102 (S): CB 63.790 63.790 64.770 -0.980 RESID 102 (S): H 8.400 8.400 8.921 -0.521 RESID 103 (N): N 121.100 121.100 120.631 0.469 RESID 103 (N): HA 4.710 4.710 5.106 -0.396 RESID 103 (N): C 174.720 174.720 173.068 1.652 RESID 103 (N): CA 53.020 53.020 52.324 0.696 RESID 103 (N): CB 38.900 38.900 39.973 -1.073 RESID 103 (N): H 8.460 8.460 8.718 -0.258 RESID 104 (K): N 122.740 122.740 121.308 1.432 RESID 104 (K): HA 4.590 4.590 4.849 -0.259 RESID 104 (K): CA 54.190 54.190 54.510 -0.320 RESID 104 (K): CB 32.540 32.540 33.753 -1.213 RESID 104 (K): H 8.270 8.270 8.383 -0.113 RESID 105 (P): HA 4.450 4.450 4.379 0.071 RESID 105 (P): C 176.860 176.860 176.819 0.041 RESID 105 (P): CA 63.010 63.010 63.959 -0.949 RESID 105 (P): CB 32.130 32.130 32.061 0.069 RESID 106 (S): N 116.950 116.950 111.602 5.348 RESID 106 (S): HA 4.440 4.440 4.562 -0.122 RESID 106 (S): C 174.080 174.080 172.438 1.642 RESID 106 (S): CA 58.060 58.060 57.898 0.162 RESID 106 (S): CB 63.990 63.990 64.318 -0.328 RESID 106 (S): H 8.460 8.460 7.599 0.861 RESID 107 (K): N 124.140 124.140 122.596 1.544 RESID 107 (K): HA 4.610 4.610 4.624 -0.014 RESID 107 (K): CA 54.190 54.190 54.511 -0.321 RESID 107 (K): CB 32.590 32.590 33.080 -0.490 RESID 107 (K): H 8.350 8.350 8.363 -0.013 RESID 108 (P): HA 4.410 4.410 4.483 -0.073 RESID 108 (P): C 176.770 176.770 176.060 0.710 RESID 108 (P): CA 62.960 62.960 63.176 -0.216 RESID 108 (P): CB 32.180 32.180 32.484 -0.304 RESID 109 (K): N 121.980 121.980 122.215 -0.235 RESID 109 (K): HA 4.330 4.330 4.694 -0.364 RESID 109 (K): C 176.780 176.780 175.691 1.089 RESID 109 (K): CA 56.350 56.350 55.715 0.635 RESID 109 (K): CB 32.940 32.940 34.879 -1.939 RESID 109 (K): H 8.520 8.520 8.455 0.065 RESID 110 (T): N 115.200 115.200 114.887 0.313 RESID 110 (T): HA 4.330 4.330 4.617 -0.287 RESID 110 (T): C 173.910 173.910 174.544 -0.634 RESID 110 (T): CA 61.620 61.620 61.515 0.105 RESID 110 (T): CB 69.940 69.940 69.834 0.106 RESID 110 (T): H 8.140 8.140 8.288 -0.148 RESID 111 (N): N 121.260 121.260 121.362 -0.102 RESID 111 (N): HA 4.710 4.710 4.833 -0.123 RESID 111 (N): C 174.990 174.990 175.394 -0.404 RESID 111 (N): CA 53.050 53.050 53.278 -0.228 RESID 111 (N): CB 38.680 38.680 39.168 -0.488 RESID 111 (N): H 8.550 8.550 8.537 0.013 RESID 112 (M): N 121.220 121.220 119.076 2.144 RESID 112 (M): HA 4.430 4.430 4.660 -0.230 RESID 112 (M): C 175.960 175.960 174.478 1.482 RESID 112 (M): CA 55.430 55.430 55.169 0.261 RESID 112 (M): CB 32.810 32.810 35.650 -2.840 RESID 112 (M): H 8.340 8.340 8.048 0.292 RESID 113 (K): N 122.300 122.300 119.723 2.577 RESID 113 (K): HA 4.240 4.240 4.406 -0.166 RESID 113 (K): C 176.120 176.120 176.472 -0.352 RESID 113 (K): CA 56.350 56.350 55.498 0.852 RESID 113 (K): CB 33.020 33.020 33.473 -0.453 RESID 113 (K): H 8.310 8.310 8.297 0.013 RESID 114 (H): N 120.480 120.480 119.460 1.020 RESID 114 (H): HA 4.680 4.680 4.806 -0.126 RESID 114 (H): C 174.320 174.320 174.779 -0.459 RESID 114 (H): CA 55.400 55.400 55.633 -0.233 RESID 114 (H): CB 29.420 29.420 30.332 -0.912 RESID 114 (H): H 8.500 8.500 8.425 0.075 RESID 115 (V): N 122.560 122.560 123.208 -0.648 RESID 115 (V): HA 4.090 4.090 4.441 -0.351 RESID 115 (V): C 175.460 175.460 174.817 0.643 RESID 115 (V): CA 61.980 61.980 62.411 -0.431 RESID 115 (V): CB 32.860 32.860 33.718 -0.858 RESID 115 (V): H 8.160 8.160 8.815 -0.655 RESID 116 (A): N 128.130 128.130 127.739 0.391 RESID 116 (A): HA 4.290 4.290 4.688 -0.398 RESID 116 (A): C 178.010 178.010 175.986 2.024 RESID 116 (A): CA 52.590 52.590 52.104 0.486 RESID 116 (A): CB 19.220 19.220 20.396 -1.177 RESID 116 (A): H 8.460 8.460 8.359 0.101 RESID 117 (G): N 108.640 108.640 106.970 1.670 RESID 117 (G): C 173.850 173.850 174.046 -0.196 RESID 117 (G): CA 45.120 45.120 45.758 -0.638 RESID 117 (G): H 8.380 8.380 10.612 -2.232 RESID 118 (A): N 123.750 123.750 123.066 0.684 RESID 118 (A): HA 4.280 4.280 5.505 -1.225 RESID 118 (A): C 177.620 177.620 176.992 0.628 RESID 118 (A): CA 52.460 52.460 52.312 0.147 RESID 118 (A): CB 19.280 19.280 20.070 -0.790 RESID 118 (A): H 8.140 8.140 10.693 -2.553 RESID 119 (A): N 123.160 123.160 121.960 1.200 RESID 119 (A): HA 4.280 4.280 5.422 -1.142 RESID 119 (A): C 177.550 177.550 176.624 0.926 RESID 119 (A): CA 52.430 52.430 52.004 0.426 RESID 119 (A): CB 19.050 19.050 20.336 -1.286 RESID 119 (A): H 8.290 8.290 10.687 -2.397 RESID 120 (A): N 123.190 123.190 121.860 1.330 RESID 120 (A): HA 4.270 4.270 5.356 -1.086 RESID 120 (A): C 177.490 177.490 176.835 0.655 RESID 120 (A): CA 52.340 52.340 52.273 0.067 RESID 120 (A): CB 19.140 19.140 20.288 -1.148 RESID 120 (A): H 8.190 8.190 10.716 -2.526 RESID 121 (A): N 123.140 123.140 122.634 0.506 RESID 121 (A): HA 4.270 4.270 5.338 -1.068 RESID 121 (A): C 178.170 178.170 177.177 0.993 RESID 121 (A): CA 52.630 52.630 52.108 0.522 RESID 121 (A): CB 19.050 19.050 19.904 -0.854 RESID 121 (A): H 8.220 8.220 10.855 -2.635 RESID 122 (G): N 107.870 107.870 107.046 0.824 RESID 122 (G): C 173.660 173.660 173.746 -0.086 RESID 122 (G): CA 45.130 45.130 45.576 -0.446 RESID 122 (G): H 8.290 8.290 10.432 -2.142 RESID 123 (A): N 123.440 123.440 122.477 0.963 RESID 123 (A): HA 4.340 4.340 5.244 -0.904 RESID 123 (A): C 177.530 177.530 175.661 1.869 RESID 123 (A): CA 52.300 52.300 51.472 0.828 RESID 123 (A): CB 19.440 19.440 21.622 -2.182 RESID 123 (A): H 8.050 8.050 9.706 -1.656 RESID 124 (V): N 119.580 119.580 121.689 -2.109 RESID 124 (V): HA 4.110 4.110 4.476 -0.366 RESID 124 (V): C 176.310 176.310 174.448 1.862 RESID 124 (V): CA 62.180 62.180 61.761 0.418 RESID 124 (V): CB 32.740 32.740 33.652 -0.912 RESID 124 (V): H 8.120 8.120 8.184 -0.064 RESID 125 (V): N 124.550 124.550 125.740 -1.190 RESID 125 (V): HA 4.090 4.090 4.383 -0.293 RESID 125 (V): C 176.620 176.620 175.922 0.698 RESID 125 (V): CA 62.410 62.410 62.203 0.207 RESID 125 (V): CB 32.650 32.650 34.581 -1.931 RESID 125 (V): H 8.260 8.260 8.439 -0.179 RESID 126 (G): N 113.040 113.040 114.746 -1.706 RESID 126 (G): C 174.620 174.620 174.370 0.250 RESID 126 (G): CA 45.260 45.260 45.360 -0.100 RESID 126 (G): H 8.550 8.550 8.676 -0.126 RESID 127 (G): N 108.320 108.320 106.727 1.593 RESID 127 (G): C 174.310 174.310 173.726 0.584 RESID 127 (G): CA 45.290 45.290 44.577 0.713 RESID 127 (G): H 8.240 8.240 8.141 0.099 RESID 128 (L): N 121.600 121.600 122.103 -0.503 RESID 128 (L): HA 4.330 4.330 4.629 -0.299 RESID 128 (L): C 177.960 177.960 177.628 0.332 RESID 128 (L): CA 55.000 55.000 55.929 -0.929 RESID 128 (L): CB 42.370 42.370 42.726 -0.356 RESID 128 (L): H 8.220 8.220 8.088 0.132 RESID 129 (G): N 109.570 109.570 106.042 3.528 RESID 129 (G): C 174.680 174.680 174.882 -0.202 RESID 129 (G): CA 46.070 46.070 45.244 0.826 RESID 129 (G): H 8.490 8.490 8.526 -0.036 RESID 130 (G): N 108.930 108.930 107.829 1.101 RESID 130 (G): C 173.790 173.790 174.318 -0.528 RESID 130 (G): CA 45.090 45.090 44.955 0.135 RESID 130 (G): H 8.310 8.310 8.535 -0.225 RESID 131 (Y): N 117.690 117.690 119.292 -1.602 RESID 131 (Y): HA 4.460 4.460 4.536 -0.076 RESID 131 (Y): C 175.500 175.500 175.308 0.192 RESID 131 (Y): CA 57.990 57.990 57.586 0.404 RESID 131 (Y): CB 39.980 39.980 39.663 0.317 RESID 131 (Y): H 7.770 7.770 7.941 -0.171 RESID 132 (M): N 120.920 120.920 121.619 -0.699 RESID 132 (M): HA 4.520 4.520 4.648 -0.128 RESID 132 (M): C 172.910 172.910 174.162 -1.252 RESID 132 (M): CA 53.730 53.730 54.735 -1.005 RESID 132 (M): CB 34.590 34.590 33.123 1.467 RESID 132 (M): H 9.060 9.060 8.293 0.767 RESID 133 (L): N 121.230 121.230 128.069 -6.839 RESID 133 (L): HA 4.490 4.490 4.948 -0.458 RESID 133 (L): C 178.220 178.220 176.121 2.099 RESID 133 (L): CA 53.370 53.370 54.417 -1.047 RESID 133 (L): CB 43.570 43.570 43.945 -0.375 RESID 133 (L): H 8.070 8.070 8.429 -0.359 RESID 134 (G): N 114.740 114.740 113.523 1.217 RESID 134 (G): C 172.560 172.560 173.897 -1.337 RESID 134 (G): CA 44.970 44.970 44.149 0.821 RESID 134 (G): H 9.330 9.330 8.596 0.734 RESID 135 (S): N 112.910 112.910 114.600 -1.690 RESID 135 (S): HA 4.470 4.470 4.540 -0.070 RESID 135 (S): C 175.420 175.420 174.747 0.673 RESID 135 (S): CA 58.410 58.410 58.040 0.370 RESID 135 (S): CB 63.990 63.990 64.331 -0.341 RESID 135 (S): H 8.320 8.320 8.294 0.026 RESID 136 (V): N 121.940 121.940 122.108 -0.168 RESID 136 (V): HA 4.060 4.060 3.831 0.229 RESID 136 (V): C 175.950 175.950 175.538 0.412 RESID 136 (V): CA 63.900 63.900 63.465 0.435 RESID 136 (V): CB 32.160 32.160 32.264 -0.103 RESID 136 (V): H 8.490 8.490 8.247 0.243 RESID 137 (M): N 125.490 125.490 127.534 -2.044 RESID 137 (M): HA 4.800 4.800 4.755 0.045 RESID 137 (M): C 175.290 175.290 174.709 0.581 RESID 137 (M): CA 53.640 53.640 54.279 -0.639 RESID 137 (M): CB 36.990 36.990 36.419 0.571 RESID 137 (M): H 8.840 8.840 8.069 0.771 RESID 138 (S): N 116.140 116.140 117.469 -1.329 RESID 138 (S): HA 4.330 4.330 4.407 -0.077 RESID 138 (S): C 174.340 174.340 174.805 -0.465 RESID 138 (S): CA 58.700 58.700 58.295 0.405 RESID 138 (S): CB 63.090 63.090 64.095 -1.005 RESID 138 (S): H 8.410 8.410 8.419 -0.009 RESID 139 (R): N 125.960 125.960 120.679 5.281 RESID 139 (R): HA 4.420 4.420 4.763 -0.343 RESID 139 (R): CA 54.950 54.950 53.205 1.745 RESID 139 (R): H 8.630 8.630 8.488 0.142 RESID 140 (P): HA 4.370 4.370 4.483 -0.113 RESID 140 (P): C 176.060 176.060 176.712 -0.652 RESID 140 (P): CA 62.450 62.450 62.252 0.198 RESID 140 (P): CB 32.250 32.250 32.104 0.146 RESID 141 (L): N 125.110 125.110 119.787 5.323 RESID 141 (L): HA 4.570 4.570 4.371 0.199 RESID 141 (L): C 175.950 175.950 176.622 -0.672 RESID 141 (L): CA 54.370 54.370 55.650 -1.280 RESID 141 (L): CB 40.290 40.290 41.772 -1.482 RESID 141 (L): H 8.660 8.660 8.141 0.519 RESID 142 (I): N 122.550 122.550 118.351 4.199 RESID 142 (I): HA 3.960 3.960 3.976 -0.016 RESID 142 (I): C 173.690 173.690 174.505 -0.815 RESID 142 (I): CA 59.170 59.170 59.534 -0.364 RESID 142 (I): CB 39.730 39.730 40.177 -0.447 RESID 142 (I): H 7.080 7.080 7.914 -0.834 RESID 143 (H): N 122.200 122.200 123.067 -0.867 RESID 143 (H): HA 4.900 4.900 4.520 0.380 RESID 143 (H): C 174.570 174.570 174.458 0.112 RESID 143 (H): CA 54.120 54.120 56.061 -1.941 RESID 143 (H): CB 29.190 29.190 28.637 0.554 RESID 143 (H): H 8.320 8.320 8.232 0.088 RESID 144 (F): N 125.520 125.520 124.553 0.967 RESID 144 (F): HA 4.190 4.190 4.576 -0.386 RESID 144 (F): C 176.970 176.970 177.009 -0.039 RESID 144 (F): CA 59.940 59.940 58.194 1.746 RESID 144 (F): CB 40.040 40.040 39.793 0.247 RESID 144 (F): H 10.200 10.200 8.519 1.681 RESID 145 (G): N 108.640 108.640 106.415 2.225 RESID 145 (G): C 173.200 173.200 174.224 -1.024 RESID 145 (G): CA 45.660 45.660 44.823 0.837 RESID 145 (G): H 9.010 9.010 8.327 0.683 RESID 146 (N): N 114.690 114.690 118.331 -3.641 RESID 146 (N): HA 4.860 4.860 5.116 -0.256 RESID 146 (N): C 174.220 174.220 175.092 -0.872 RESID 146 (N): CA 52.540 52.540 51.748 0.792 RESID 146 (N): CB 41.480 41.480 40.227 1.253 RESID 146 (N): H 7.290 7.290 7.952 -0.662 RESID 147 (D): N 123.680 123.680 122.839 0.841 RESID 147 (D): HA 4.420 4.420 4.619 -0.199 RESID 147 (D): C 177.620 177.620 178.390 -0.770 RESID 147 (D): CA 57.750 57.750 56.943 0.807 RESID 147 (D): CB 41.050 41.050 40.823 0.227 RESID 147 (D): H 8.970 8.970 8.737 0.233 RESID 148 (Y): N 119.920 119.920 121.333 -1.413 RESID 148 (Y): HA 4.210 4.210 4.262 -0.052 RESID 148 (Y): C 177.990 177.990 177.538 0.452 RESID 148 (Y): CA 61.630 61.630 61.642 -0.011 RESID 148 (Y): CB 37.570 37.570 38.570 -1.000 RESID 148 (Y): H 8.350 8.350 8.238 0.112 RESID 149 (E): N 119.510 119.510 117.532 1.978 RESID 149 (E): HA 3.520 3.520 3.901 -0.381 RESID 149 (E): C 177.750 177.750 178.950 -1.200 RESID 149 (E): CA 59.780 59.780 60.095 -0.315 RESID 149 (E): CB 29.370 29.370 28.678 0.692 RESID 149 (E): H 8.240 8.240 8.833 -0.593 RESID 150 (D): N 117.840 117.840 120.965 -3.125 RESID 150 (D): HA 4.650 4.650 4.929 -0.279 RESID 150 (D): C 178.970 178.970 178.466 0.504 RESID 150 (D): CA 58.630 58.630 57.777 0.853 RESID 150 (D): CB 41.040 41.040 41.195 -0.155 RESID 150 (D): H 7.980 7.980 7.774 0.206 RESID 151 (R): N 119.690 119.690 118.620 1.070 RESID 151 (R): HA 3.980 3.980 4.079 -0.099 RESID 151 (R): C 177.590 177.590 178.329 -0.739 RESID 151 (R): CA 59.510 59.510 58.836 0.674 RESID 151 (R): CB 29.870 29.870 29.578 0.291 RESID 151 (R): H 8.110 8.110 8.091 0.019 RESID 152 (Y): N 121.040 121.040 122.334 -1.294 RESID 152 (Y): HA 3.850 3.850 3.820 0.030 RESID 152 (Y): C 179.570 179.570 177.528 2.042 RESID 152 (Y): CA 61.980 61.980 61.851 0.129 RESID 152 (Y): CB 38.480 38.480 38.152 0.328 RESID 152 (Y): H 8.420 8.420 8.037 0.383 RESID 153 (Y): N 119.300 119.300 118.967 0.333 RESID 153 (Y): HA 4.260 4.260 4.160 0.100 RESID 153 (Y): C 176.530 176.530 178.487 -1.957 RESID 153 (Y): CA 61.260 61.260 61.088 0.172 RESID 153 (Y): CB 38.490 38.490 38.593 -0.103 RESID 153 (Y): H 8.820 8.820 7.975 0.845 RESID 154 (R): N 116.710 116.710 118.349 -1.639 RESID 154 (R): HA 3.710 3.710 3.674 0.036 RESID 154 (R): C 179.210 179.210 177.908 1.302 RESID 154 (R): CA 59.760 59.760 58.552 1.208 RESID 154 (R): CB 29.640 29.640 29.824 -0.184 RESID 154 (R): H 7.700 7.700 7.593 0.107 RESID 155 (E): N 115.840 115.840 115.716 0.124 RESID 155 (E): HA 4.080 4.080 4.380 -0.300 RESID 155 (E): C 177.470 177.470 176.937 0.533 RESID 155 (E): CA 57.960 57.960 56.846 1.114 RESID 155 (E): CB 29.970 29.970 29.961 0.009 RESID 155 (E): H 8.050 8.050 7.613 0.437 RESID 156 (N): N 115.060 115.060 117.766 -2.706 RESID 156 (N): HA 4.610 4.610 4.800 -0.190 RESID 156 (N): C 174.980 174.980 176.169 -1.189 RESID 156 (N): CA 54.290 54.290 53.530 0.760 RESID 156 (N): CB 40.820 40.820 38.705 2.115 RESID 156 (N): H 7.540 7.540 7.653 -0.113 RESID 157 (M): N 119.300 119.300 117.965 1.335 RESID 157 (M): HA 3.600 3.600 4.481 -0.881 RESID 157 (M): C 176.300 176.300 177.236 -0.936 RESID 157 (M): CA 59.740 59.740 58.151 1.589 RESID 157 (M): CB 32.290 32.290 32.031 0.259 RESID 157 (M): H 7.550 7.550 7.483 0.067 RESID 158 (Y): N 114.090 114.090 117.888 -3.798 RESID 158 (Y): HA 4.210 4.210 4.228 -0.018 RESID 158 (Y): C 175.940 175.940 176.099 -0.159 RESID 158 (Y): CA 59.100 59.100 59.315 -0.215 RESID 158 (Y): CB 36.470 36.470 37.572 -1.102 RESID 158 (Y): H 7.620 7.620 8.125 -0.505 RESID 159 (R): N 118.560 118.560 117.557 1.003 RESID 159 (R): HA 4.050 4.050 3.860 0.190 RESID 159 (R): C 176.560 176.560 174.986 1.574 RESID 159 (R): CA 56.220 56.220 55.385 0.835 RESID 159 (R): CB 30.520 30.520 28.627 1.893 RESID 159 (R): H 7.480 7.480 6.883 0.597 RESID 160 (Y): N 120.140 120.140 120.716 -0.576 RESID 160 (Y): HA 5.060 5.060 4.828 0.232 RESID 160 (Y): CA 54.140 54.140 54.382 -0.242 RESID 160 (Y): CB 35.900 35.900 39.202 -3.302 RESID 160 (Y): H 7.400 7.400 7.491 -0.091 RESID 161 (P): HA 4.650 4.650 4.624 0.026 RESID 161 (P): C 175.530 175.530 176.152 -0.622 RESID 161 (P): CA 63.670 63.670 62.598 1.072 RESID 161 (P): CB 32.920 32.920 33.302 -0.382 RESID 162 (N): N 115.570 115.570 115.180 0.390 RESID 162 (N): HA 4.740 4.740 4.821 -0.081 RESID 162 (N): C 172.810 172.810 174.883 -2.073 RESID 162 (N): CA 51.610 51.610 53.418 -1.808 RESID 162 (N): CB 37.810 37.810 39.995 -2.185 RESID 162 (N): H 8.480 8.480 8.652 -0.172 RESID 163 (Q): N 113.330 113.330 117.920 -4.590 RESID 163 (Q): HA 4.500 4.500 4.471 0.029 RESID 163 (Q): C 174.750 174.750 174.080 0.670 RESID 163 (Q): CA 54.150 54.150 54.244 -0.094 RESID 163 (Q): CB 33.940 33.940 31.471 2.469 RESID 163 (Q): H 7.310 7.310 7.686 -0.376 RESID 164 (V): N 112.180 112.180 115.018 -2.838 RESID 164 (V): HA 4.870 4.870 4.358 0.512 RESID 164 (V): C 173.940 173.940 173.810 0.130 RESID 164 (V): CA 58.590 58.590 60.367 -1.777 RESID 164 (V): CB 33.750 33.750 34.278 -0.528 RESID 164 (V): H 8.550 8.550 7.897 0.653 RESID 165 (Y): N 120.850 120.850 122.690 -1.840 RESID 165 (Y): HA 5.570 5.570 4.891 0.679 RESID 165 (Y): C 174.570 174.570 175.076 -0.506 RESID 165 (Y): CA 57.020 57.020 57.067 -0.047 RESID 165 (Y): CB 41.700 41.700 39.290 2.410 RESID 165 (Y): H 8.240 8.240 7.971 0.269 RESID 166 (Y): N 111.060 111.060 118.376 -7.316 RESID 166 (Y): HA 4.780 4.780 5.224 -0.444 RESID 166 (Y): CA 55.860 55.860 54.909 0.951 RESID 166 (Y): CB 40.310 40.310 40.777 -0.467 RESID 166 (Y): H 8.570 8.570 8.452 0.118 RESID 167 (R): HA 4.610 4.610 4.581 0.029 RESID 167 (R): CA 53.390 53.390 54.199 -0.809 RESID 167 (R): CB 29.880 29.880 30.307 -0.427 RESID 168 (P): HA 4.590 4.590 4.217 0.373 RESID 168 (P): C 178.080 178.080 177.390 0.690 RESID 168 (P): CA 63.450 63.450 61.974 1.476 RESID 168 (P): CB 32.590 32.590 32.320 0.270 RESID 169 (V): N 119.390 119.390 119.309 0.081 RESID 169 (V): HA 4.260 4.260 3.435 0.825 RESID 169 (V): CA 64.950 64.950 63.717 1.233 RESID 169 (V): CB 32.420 32.420 30.914 1.506 RESID 169 (V): H 8.620 8.620 8.739 -0.119 RESID 170 (D): C 173.380 173.380 176.503 -3.123 RESID 170 (D): CA 53.170 53.170 54.811 -1.641 RESID 170 (D): CB 38.660 38.660 40.745 -2.085 RESID 171 (Q): N 120.230 120.230 121.327 -1.097 RESID 171 (Q): HA 4.440 4.440 3.850 0.590 RESID 171 (Q): CA 53.480 53.480 54.529 -1.049 RESID 171 (Q): H 7.940 7.940 7.280 0.660 RESID 173 (S): HA 4.580 4.580 4.510 0.070 RESID 173 (S): CA 59.150 59.150 57.106 2.044 RESID 173 (S): CB 64.020 64.020 64.123 -0.103 RESID 174 (N): HA 4.720 4.720 4.747 -0.027 RESID 174 (N): C 173.900 173.900 176.726 -2.826 RESID 174 (N): CA 52.270 52.270 53.741 -1.471 RESID 174 (N): CB 40.220 40.220 38.554 1.666 RESID 175 (Q): N 119.830 119.830 122.548 -2.718 RESID 175 (Q): C 176.830 176.830 177.223 -0.393 RESID 175 (Q): CA 59.030 59.030 59.223 -0.193 RESID 175 (Q): H 8.620 8.620 8.700 -0.080 RESID 176 (N): N 117.150 117.150 117.454 -0.304 RESID 176 (N): HA 4.210 4.210 4.240 -0.030 RESID 176 (N): C 177.870 177.870 177.175 0.695 RESID 176 (N): CA 56.490 56.490 56.444 0.046 RESID 176 (N): CB 37.680 37.680 38.022 -0.342 RESID 176 (N): H 8.400 8.400 8.582 -0.182 RESID 177 (N): N 118.450 118.450 118.614 -0.164 RESID 177 (N): HA 4.550 4.550 4.462 0.088 RESID 177 (N): CA 56.000 56.000 56.623 -0.623 RESID 177 (N): CB 38.030 38.030 38.787 -0.757 RESID 177 (N): H 8.590 8.590 7.959 0.631 RESID 178 (F): C 177.640 177.640 177.289 0.351 RESID 178 (F): CA 60.890 60.890 60.222 0.668 RESID 179 (V): N 120.360 120.360 121.159 -0.799 RESID 179 (V): HA 3.440 3.440 3.152 0.288 RESID 179 (V): C 176.790 176.790 177.448 -0.658 RESID 179 (V): CA 67.570 67.570 66.293 1.277 RESID 179 (V): CB 31.950 31.950 31.172 0.778 RESID 179 (V): H 8.900 8.900 7.841 1.059 RESID 180 (H): N 116.660 116.660 118.092 -1.432 RESID 180 (H): HA 4.300 4.300 4.643 -0.343 RESID 180 (H): C 176.980 176.980 177.260 -0.280 RESID 180 (H): CA 59.300 59.300 59.428 -0.128 RESID 180 (H): CB 28.350 28.350 30.247 -1.897 RESID 180 (H): H 8.370 8.370 7.866 0.504 RESID 181 (D): N 118.500 118.500 120.456 -1.956 RESID 181 (D): HA 4.540 4.540 4.570 -0.030 RESID 181 (D): C 176.030 176.030 178.244 -2.214 RESID 181 (D): CA 57.230 57.230 57.613 -0.383 RESID 181 (D): CB 40.980 40.980 41.353 -0.374 RESID 181 (D): H 7.530 7.530 7.819 -0.289 RESID 182 (C): N 119.410 119.410 117.786 1.624 RESID 182 (C): HA 4.670 4.670 4.475 0.195 RESID 182 (C): C 177.170 177.170 176.985 0.185 RESID 182 (C): CA 58.660 58.660 61.599 -2.939 RESID 182 (C): CB 40.730 40.730 26.342 14.388 RESID 182 (C): H 8.030 8.030 8.500 -0.470 RESID 183 (V): N 124.440 124.440 121.582 2.858 RESID 183 (V): HA 3.610 3.610 3.623 -0.013 RESID 183 (V): C 176.980 176.980 177.989 -1.009 RESID 183 (V): CA 66.470 66.470 65.840 0.630 RESID 183 (V): CB 31.920 31.920 30.701 1.219 RESID 183 (V): H 9.150 9.150 7.534 1.616 RESID 184 (N): N 115.940 115.940 117.148 -1.208 RESID 184 (N): HA 4.280 4.280 4.415 -0.135 RESID 184 (N): C 177.630 177.630 177.428 0.202 RESID 184 (N): CA 56.550 56.550 56.044 0.506 RESID 184 (N): CB 38.820 38.820 38.645 0.175 RESID 184 (N): H 7.640 7.640 7.471 0.169 RESID 185 (I): N 116.240 116.240 117.277 -1.037 RESID 185 (I): HA 3.790 3.790 3.909 -0.119 RESID 185 (I): C 177.450 177.450 177.316 0.134 RESID 185 (I): CA 61.530 61.530 62.136 -0.606 RESID 185 (I): CB 37.060 37.060 37.031 0.029 RESID 185 (I): H 8.310 8.310 7.818 0.492 RESID 186 (T): N 117.950 117.950 117.041 0.909 RESID 186 (T): HA 4.010 4.010 4.226 -0.216 RESID 186 (T): C 177.170 177.170 177.176 -0.006 RESID 186 (T): CA 68.360 68.360 67.454 0.906 RESID 186 (T): CB 68.220 68.220 68.960 -0.740 RESID 186 (T): H 7.980 7.980 7.577 0.403 RESID 187 (V): N 118.820 118.820 119.933 -1.113 RESID 187 (V): HA 3.770 3.770 3.654 0.116 RESID 187 (V): C 177.150 177.150 177.434 -0.284 RESID 187 (V): CA 66.040 66.040 65.951 0.089 RESID 187 (V): CB 31.310 31.310 31.234 0.076 RESID 187 (V): H 8.510 8.510 7.751 0.759 RESID 188 (K): N 120.040 120.040 118.349 1.691 RESID 188 (K): HA 4.240 4.240 4.047 0.193 RESID 188 (K): C 176.870 176.870 176.733 0.137 RESID 188 (K): CA 57.250 57.250 56.834 0.416 RESID 188 (K): CB 32.550 32.550 32.105 0.445 RESID 188 (K): H 7.400 7.400 7.745 -0.345 RESID 199 (E): N 120.200 120.200 122.663 -2.463 RESID 199 (E): HA 4.320 4.320 3.925 0.395 RESID 199 (E): C 175.350 175.350 176.281 -0.931 RESID 199 (E): CA 56.160 56.160 55.822 0.338 RESID 199 (E): CB 30.890 30.890 30.511 0.379 RESID 199 (E): H 8.210 8.210 8.455 -0.245 RESID 200 (N): N 116.110 116.110 116.748 -0.638 RESID 200 (N): HA 4.490 4.490 4.307 0.183 RESID 200 (N): C 174.550 174.550 174.634 -0.084 RESID 200 (N): CA 53.650 53.650 53.478 0.172 RESID 200 (N): CB 37.650 37.650 37.685 -0.035 RESID 200 (N): H 8.550 8.550 8.275 0.275 RESID 201 (F): N 118.760 118.760 116.111 2.649 RESID 201 (F): HA 5.250 5.250 4.361 0.889 RESID 201 (F): C 176.890 176.890 177.162 -0.272 RESID 201 (F): CA 56.260 56.260 57.683 -1.423 RESID 201 (F): CB 39.450 39.450 39.243 0.207 RESID 201 (F): H 8.070 8.070 7.390 0.680 RESID 202 (T): N 114.850 114.850 115.374 -0.524 RESID 202 (T): HA 4.580 4.580 4.478 0.102 RESID 202 (T): C 175.130 175.130 176.055 -0.925 RESID 202 (T): CA 60.520 60.520 61.218 -0.698 RESID 202 (T): CB 71.820 71.820 70.891 0.929 RESID 202 (T): H 9.400 9.400 8.504 0.896 RESID 203 (E): N 119.840 119.840 124.640 -4.800 RESID 203 (E): HA 4.040 4.040 4.079 -0.039 RESID 203 (E): C 178.710 178.710 177.932 0.778 RESID 203 (E): CA 59.770 59.770 59.282 0.488 RESID 203 (E): CB 29.200 29.200 29.378 -0.178 RESID 203 (E): H 9.020 9.020 8.963 0.057 RESID 204 (T): N 115.470 115.470 115.273 0.197 RESID 204 (T): HA 3.810 3.810 4.137 -0.327 RESID 204 (T): C 175.160 175.160 176.260 -1.100 RESID 204 (T): CA 66.190 66.190 66.341 -0.150 RESID 204 (T): CB 68.840 68.840 68.872 -0.032 RESID 204 (T): H 7.940 7.940 7.579 0.361 RESID 205 (D): N 119.510 119.510 122.900 -3.390 RESID 205 (D): HA 4.480 4.480 4.669 -0.189 RESID 205 (D): C 177.520 177.520 178.575 -1.055 RESID 205 (D): CA 57.500 57.500 56.860 0.640 RESID 205 (D): CB 41.510 41.510 40.573 0.937 RESID 205 (D): H 7.560 7.560 7.509 0.051 RESID 206 (I): N 119.500 119.500 119.259 0.241 RESID 206 (I): HA 3.460 3.460 3.749 -0.289 RESID 206 (I): C 177.090 177.090 177.588 -0.498 RESID 206 (I): CA 64.570 64.570 65.891 -1.321 RESID 206 (I): CB 37.290 37.290 37.699 -0.409 RESID 206 (I): H 8.160 8.160 8.352 -0.192 RESID 207 (K): N 119.160 119.160 120.156 -0.996 RESID 207 (K): HA 4.050 4.050 4.017 0.033 RESID 207 (K): C 179.780 179.780 178.524 1.256 RESID 207 (K): CA 59.090 59.090 59.179 -0.089 RESID 207 (K): CB 32.180 32.180 31.902 0.278 RESID 207 (K): H 7.670 7.670 7.575 0.095 RESID 208 (I): N 119.070 119.070 119.214 -0.144 RESID 208 (I): HA 3.760 3.760 3.930 -0.170 RESID 208 (I): C 177.870 177.870 177.647 0.223 RESID 208 (I): CA 63.980 63.980 63.880 0.100 RESID 208 (I): CB 37.780 37.780 38.209 -0.430 RESID 208 (I): H 7.690 7.690 7.551 0.139 RESID 209 (M): N 118.890 118.890 120.443 -1.553 RESID 209 (M): HA 3.760 3.760 3.528 0.232 RESID 209 (M): C 177.920 177.920 178.376 -0.456 RESID 209 (M): CA 59.020 59.020 58.671 0.349 RESID 209 (M): CB 32.990 32.990 31.736 1.254 RESID 209 (M): H 8.850 8.850 8.656 0.194 RESID 210 (E): N 117.940 117.940 117.870 0.070 RESID 210 (E): HA 3.670 3.670 3.950 -0.280 RESID 210 (E): C 178.230 178.230 178.807 -0.577 RESID 210 (E): CA 60.740 60.740 60.000 0.740 RESID 210 (E): CB 28.930 28.930 29.398 -0.468 RESID 210 (E): H 8.540 8.540 8.111 0.429 RESID 211 (R): N 116.430 116.430 119.621 -3.191 RESID 211 (R): HA 4.200 4.200 4.119 0.081 RESID 211 (R): C 179.080 179.080 178.777 0.303 RESID 211 (R): CA 58.390 58.390 58.023 0.367 RESID 211 (R): CB 30.430 30.430 29.449 0.981 RESID 211 (R): H 7.240 7.240 7.244 -0.004 RESID 212 (V): N 120.190 120.190 120.123 0.067 RESID 212 (V): HA 3.470 3.470 3.565 -0.095 RESID 212 (V): C 177.760 177.760 177.682 0.078 RESID 212 (V): CA 66.300 66.300 65.700 0.600 RESID 212 (V): CB 32.790 32.790 31.592 1.198 RESID 212 (V): H 8.050 8.050 8.482 -0.432 RESID 213 (V): N 119.080 119.080 119.239 -0.159 RESID 213 (V): HA 3.680 3.680 3.606 0.074 RESID 213 (V): C 177.530 177.530 177.525 0.005 RESID 213 (V): CA 65.980 65.980 66.829 -0.849 RESID 213 (V): CB 31.040 31.040 31.578 -0.538 RESID 213 (V): H 9.200 9.200 7.427 1.773 RESID 214 (E): N 120.860 120.860 120.483 0.377 RESID 214 (E): HA 3.550 3.550 3.880 -0.330 RESID 214 (E): C 177.540 177.540 178.646 -1.106 RESID 214 (E): CA 60.980 60.980 59.678 1.302 RESID 214 (E): CB 29.190 29.190 29.603 -0.413 RESID 214 (E): H 7.880 7.880 8.161 -0.281 RESID 215 (Q): N 114.450 114.450 118.071 -3.621 RESID 215 (Q): HA 3.960 3.960 4.025 -0.065 RESID 215 (Q): C 178.900 178.900 178.497 0.403 RESID 215 (Q): CA 58.610 58.610 58.349 0.261 RESID 215 (Q): CB 27.690 27.690 27.888 -0.198 RESID 215 (Q): H 7.060 7.060 8.445 -1.385 RESID 216 (M): N 119.440 119.440 118.855 0.585 RESID 216 (M): HA 4.140 4.140 4.286 -0.146 RESID 216 (M): C 178.310 178.310 178.092 0.218 RESID 216 (M): CA 59.710 59.710 56.814 2.896 RESID 216 (M): CB 34.550 34.550 31.907 2.643 RESID 216 (M): H 7.920 7.920 7.468 0.452 RESID 217 (C): N 118.970 118.970 118.446 0.524 RESID 217 (C): HA 4.380 4.380 3.966 0.414 RESID 217 (C): C 176.910 176.910 177.372 -0.462 RESID 217 (C): CA 59.860 59.860 63.216 -3.356 RESID 217 (C): CB 41.940 41.940 26.413 15.527 RESID 217 (C): H 9.240 9.240 7.975 1.265 RESID 218 (I): N 123.890 123.890 117.410 6.480 RESID 218 (I): HA 3.500 3.500 3.930 -0.430 RESID 218 (I): C 177.990 177.990 177.468 0.522 RESID 218 (I): CA 66.820 66.820 65.101 1.719 RESID 218 (I): CB 38.080 38.080 37.286 0.794 RESID 218 (I): H 8.310 8.310 8.080 0.230 RESID 219 (T): N 118.720 118.720 115.228 3.492 RESID 219 (T): HA 3.900 3.900 3.956 -0.056 RESID 219 (T): C 176.710 176.710 176.707 0.003 RESID 219 (T): CA 67.190 67.190 67.192 -0.002 RESID 219 (T): CB 68.130 68.130 68.584 -0.454 RESID 219 (T): H 8.080 8.080 7.859 0.221 RESID 220 (Q): N 122.330 122.330 119.473 2.857 RESID 220 (Q): HA 3.620 3.620 4.143 -0.523 RESID 220 (Q): C 177.170 177.170 177.748 -0.578 RESID 220 (Q): CA 58.660 58.660 58.933 -0.273 RESID 220 (Q): CB 28.140 28.140 28.513 -0.373 RESID 220 (Q): H 8.750 8.750 7.757 0.993 RESID 221 (Y): N 120.710 120.710 122.270 -1.560 RESID 221 (Y): HA 2.880 2.880 4.220 -1.340 RESID 221 (Y): C 178.180 178.180 177.579 0.601 RESID 221 (Y): CA 62.050 62.050 60.964 1.087 RESID 221 (Y): CB 36.970 36.970 38.256 -1.286 RESID 221 (Y): H 8.610 8.610 7.672 0.938 RESID 222 (Q): N 120.070 120.070 116.957 3.113 RESID 222 (Q): HA 3.710 3.710 3.713 -0.003 RESID 222 (Q): C 178.660 178.660 179.082 -0.422 RESID 222 (Q): CA 59.080 59.080 58.439 0.641 RESID 222 (Q): CB 27.470 27.470 27.694 -0.224 RESID 222 (Q): H 8.210 8.210 8.574 -0.364 RESID 223 (R): N 118.900 118.900 118.607 0.293 RESID 223 (R): HA 3.950 3.950 4.170 -0.220 RESID 223 (R): C 179.570 179.570 178.811 0.759 RESID 223 (R): CA 59.190 59.190 58.844 0.346 RESID 223 (R): CB 30.440 30.440 30.185 0.255 RESID 223 (R): H 8.030 8.030 7.531 0.499 RESID 224 (E): N 117.480 117.480 120.680 -3.200 RESID 224 (E): HA 4.010 4.010 4.275 -0.265 RESID 224 (E): C 178.890 178.890 178.962 -0.072 RESID 224 (E): CA 57.740 57.740 59.020 -1.280 RESID 224 (E): CB 29.890 29.890 29.509 0.380 RESID 224 (E): H 8.260 8.260 7.829 0.431 RESID 225 (S): N 114.930 114.930 115.972 -1.042 RESID 225 (S): HA 3.950 3.950 4.176 -0.226 RESID 225 (S): C 175.620 175.620 176.921 -1.301 RESID 225 (S): CA 61.020 61.020 61.938 -0.918 RESID 225 (S): CB 62.680 62.680 62.955 -0.275 RESID 225 (S): H 8.310 8.310 8.667 -0.357 RESID 226 (Q): N 120.300 120.300 119.313 0.987 RESID 226 (Q): HA 4.120 4.120 4.087 0.033 RESID 226 (Q): C 177.260 177.260 178.320 -1.060 RESID 226 (Q): CA 57.910 57.910 58.807 -0.897 RESID 226 (Q): CB 28.280 28.280 28.296 -0.016 RESID 226 (Q): H 7.620 7.620 7.541 0.079 RESID 227 (A): N 120.920 120.920 121.611 -0.691 RESID 227 (A): HA 4.150 4.150 4.167 -0.017 RESID 227 (A): C 178.710 178.710 179.616 -0.906 RESID 227 (A): CA 53.900 53.900 54.565 -0.665 RESID 227 (A): CB 18.480 18.480 18.274 0.206 RESID 227 (A): H 7.590 7.590 7.526 0.064 RESID 228 (Y): N 118.610 118.610 118.789 -0.179 RESID 228 (Y): HA 4.210 4.210 4.208 0.002 RESID 228 (Y): C 176.800 176.800 177.324 -0.524 RESID 228 (Y): CA 59.850 59.850 61.903 -2.053 RESID 228 (Y): CB 38.680 38.680 38.999 -0.319 RESID 228 (Y): H 7.920 7.920 8.236 -0.316 RESID 229 (Y): N 118.570 118.570 118.089 0.481 RESID 229 (Y): HA 4.360 4.360 4.303 0.057 RESID 229 (Y): C 176.350 176.350 177.276 -0.926 RESID 229 (Y): CA 59.010 59.010 61.093 -2.083 RESID 229 (Y): CB 38.220 38.220 39.007 -0.787 RESID 229 (Y): H 7.860 7.860 8.088 -0.228 RESID 230 (Q): N 119.850 119.850 118.157 1.693 RESID 230 (Q): HA 4.210 4.210 4.223 -0.013 RESID 230 (Q): C 176.050 176.050 177.280 -1.230 RESID 230 (Q): CA 56.250 56.250 57.265 -1.015 RESID 230 (Q): CB 28.860 28.860 29.310 -0.450 RESID 230 (Q): H 7.920 7.920 8.308 -0.388 RESID 231 (R): N 120.850 120.850 120.900 -0.050 RESID 231 (R): HA 4.240 4.240 4.218 0.022 RESID 231 (R): C 176.890 176.890 177.693 -0.803 RESID 231 (R): CA 56.640 56.640 55.867 0.773 RESID 231 (R): CB 30.690 30.690 29.049 1.641 RESID 231 (R): H 7.980 7.980 8.297 -0.317 RESID 232 (G): N 109.450 109.450 110.575 -1.125 RESID 232 (G): C 173.560 173.560 173.793 -0.233 RESID 232 (G): CA 45.140 45.140 46.109 -0.969 RESID 232 (G): H 8.250 8.250 8.050 0.200 RESID 233 (A): N 124.050 124.050 122.183 1.867 RESID 233 (A): HA 4.340 4.340 4.648 -0.308 RESID 233 (A): C 176.870 176.870 176.475 0.395 RESID 233 (A): CA 52.390 52.390 51.376 1.014 RESID 233 (A): CB 19.440 19.440 20.409 -0.969 RESID 233 (A): H 8.080 8.080 7.760 0.320 N HA C CA CB H RESID 94 (L): 2.676 -0.576 0.960 0.652 -1.308 -0.075 RESID 95 (V): 1.781 -0.077 ----- -1.232 0.385 -0.195 RESID 96 (P): ----- -0.368 0.700 -0.171 -1.043 ----- RESID 97 (R): 2.025 -0.755 2.028 1.107 -1.196 -0.432 RESID 98 (G): 0.692 ----- 0.619 0.324 ----- -0.749 RESID 99 (S): -2.054 -0.680 1.161 0.748 -1.109 -0.549 RESID 100 (H): -3.463 -0.267 1.536 -1.063 -1.571 -0.355 RESID 101 (M): -0.398 0.161 2.284 0.634 -1.787 0.441 RESID 102 (S): -0.025 -0.663 1.517 0.163 -0.980 -0.521 RESID 103 (N): 0.469 -0.396 1.652 0.696 -1.073 -0.258 RESID 104 (K): 1.432 -0.259 ----- -0.320 -1.213 -0.113 RESID 105 (P): ----- 0.071 0.041 -0.949 0.069 ----- RESID 106 (S): 5.348 -0.122 1.642 0.162 -0.328 0.861 RESID 107 (K): 1.544 -0.014 ----- -0.321 -0.490 -0.013 RESID 108 (P): ----- -0.073 0.710 -0.216 -0.304 ----- RESID 109 (K): -0.235 -0.364 1.089 0.635 -1.939 0.065 RESID 110 (T): 0.313 -0.287 -0.634 0.105 0.106 -0.148 RESID 111 (N): -0.102 -0.123 -0.404 -0.228 -0.488 0.013 RESID 112 (M): 2.144 -0.230 1.482 0.261 -2.840 0.292 RESID 113 (K): 2.577 -0.166 -0.352 0.852 -0.453 0.013 RESID 114 (H): 1.020 -0.126 -0.459 -0.233 -0.912 0.075 RESID 115 (V): -0.648 -0.351 0.643 -0.431 -0.858 -0.655 RESID 116 (A): 0.391 -0.398 2.024 0.486 -1.177 0.101 RESID 117 (G): 1.670 ----- -0.196 -0.638 ----- -2.232 RESID 118 (A): 0.684 -1.225 0.628 0.147 -0.790 -2.553 RESID 119 (A): 1.200 -1.142 0.926 0.426 -1.286 -2.397 RESID 120 (A): 1.330 -1.086 0.655 0.067 -1.148 -2.526 RESID 121 (A): 0.506 -1.068 0.993 0.522 -0.854 -2.635 RESID 122 (G): 0.824 ----- -0.086 -0.446 ----- -2.142 RESID 123 (A): 0.963 -0.904 1.869 0.828 -2.182 -1.656 RESID 124 (V): -2.109 -0.366 1.862 0.418 -0.912 -0.064 RESID 125 (V): -1.190 -0.293 0.698 0.207 -1.931 -0.179 RESID 126 (G): -1.706 ----- 0.250 -0.100 ----- -0.126 RESID 127 (G): 1.593 ----- 0.584 0.713 ----- 0.099 RESID 128 (L): -0.503 -0.299 0.332 -0.929 -0.356 0.132 RESID 129 (G): 3.528 ----- -0.202 0.826 ----- -0.036 RESID 130 (G): 1.101 ----- -0.528 0.135 ----- -0.225 RESID 131 (Y): -1.602 -0.076 0.192 0.404 0.317 -0.171 RESID 132 (M): -0.699 -0.128 -1.252 -1.005 1.467 0.767 RESID 133 (L): -6.839 -0.458 2.099 -1.047 -0.375 -0.359 RESID 134 (G): 1.217 ----- -1.337 0.821 ----- 0.734 RESID 135 (S): -1.690 -0.070 0.673 0.370 -0.341 0.026 RESID 136 (V): -0.168 0.229 0.412 0.435 -0.103 0.243 RESID 137 (M): -2.044 0.045 0.581 -0.639 0.571 0.771 RESID 138 (S): -1.329 -0.077 -0.465 0.405 -1.005 -0.009 RESID 139 (R): 5.281 -0.343 ----- 1.745 ----- 0.142 RESID 140 (P): ----- -0.113 -0.652 0.198 0.146 ----- RESID 141 (L): 5.323 0.199 -0.672 -1.280 -1.482 0.519 RESID 142 (I): 4.199 -0.016 -0.815 -0.364 -0.447 -0.834 RESID 143 (H): -0.867 0.380 0.112 -1.941 0.554 0.088 RESID 144 (F): 0.967 -0.386 -0.039 1.746 0.247 1.681 RESID 145 (G): 2.225 ----- -1.024 0.837 ----- 0.683 RESID 146 (N): -3.641 -0.256 -0.872 0.792 1.253 -0.662 RESID 147 (D): 0.841 -0.199 -0.770 0.807 0.227 0.233 RESID 148 (Y): -1.413 -0.052 0.452 -0.011 -1.000 0.112 RESID 149 (E): 1.978 -0.381 -1.200 -0.315 0.692 -0.593 RESID 150 (D): -3.125 -0.279 0.504 0.853 -0.155 0.206 RESID 151 (R): 1.070 -0.099 -0.739 0.674 0.291 0.019 RESID 152 (Y): -1.294 0.030 2.042 0.129 0.328 0.383 RESID 153 (Y): 0.333 0.100 -1.957 0.172 -0.103 0.845 RESID 154 (R): -1.639 0.036 1.302 1.208 -0.184 0.107 RESID 155 (E): 0.124 -0.300 0.533 1.114 0.009 0.437 RESID 156 (N): -2.706 -0.190 -1.189 0.760 2.115 -0.113 RESID 157 (M): 1.335 -0.881 -0.936 1.589 0.259 0.067 RESID 158 (Y): -3.798 -0.018 -0.159 -0.215 -1.102 -0.505 RESID 159 (R): 1.003 0.190 1.574 0.835 1.893 0.597 RESID 160 (Y): -0.576 0.232 ----- -0.242 -3.302 -0.091 RESID 161 (P): ----- 0.026 -0.622 1.072 -0.382 ----- RESID 162 (N): 0.390 -0.081 -2.073 -1.808 -2.185 -0.172 RESID 163 (Q): -4.590 0.029 0.670 -0.094 2.469 -0.376 RESID 164 (V): -2.838 0.512 0.130 -1.777 -0.528 0.653 RESID 165 (Y): -1.840 0.679 -0.506 -0.047 2.410 0.269 RESID 166 (Y): -7.316 -0.444 ----- 0.951 -0.467 0.118 RESID 167 (R): ----- 0.029 ----- -0.809 -0.427 ----- RESID 168 (P): ----- 0.373 0.690 1.476 0.270 ----- RESID 169 (V): 0.081 0.825 ----- 1.233 1.506 -0.119 RESID 170 (D): ----- ----- -3.123 -1.641 -2.085 ----- RESID 171 (Q): -1.097 0.590 ----- -1.049 ----- 0.660 RESID 173 (S): ----- 0.070 ----- 2.044 -0.103 ----- RESID 174 (N): ----- -0.027 -2.826 -1.471 1.666 ----- RESID 175 (Q): -2.718 ----- -0.393 -0.193 ----- -0.080 RESID 176 (N): -0.304 -0.030 0.695 0.046 -0.342 -0.182 RESID 177 (N): -0.164 0.088 ----- -0.623 -0.757 0.631 RESID 178 (F): ----- ----- 0.351 0.668 ----- ----- RESID 179 (V): -0.799 0.288 -0.658 1.277 0.778 1.059 RESID 180 (H): -1.432 -0.343 -0.280 -0.128 -1.897 0.504 RESID 181 (D): -1.956 -0.030 -2.214 -0.383 -0.374 -0.289 RESID 182 (C): 1.624 0.195 0.185 -2.939 14.388 -0.470 RESID 183 (V): 2.858 -0.013 -1.009 0.630 1.219 1.616 RESID 184 (N): -1.208 -0.135 0.202 0.506 0.175 0.169 RESID 185 (I): -1.037 -0.119 0.134 -0.606 0.029 0.492 RESID 186 (T): 0.909 -0.216 -0.006 0.906 -0.740 0.403 RESID 187 (V): -1.113 0.116 -0.284 0.089 0.076 0.759 RESID 188 (K): 1.691 0.193 0.137 0.416 0.445 -0.345 RESID 199 (E): -2.463 0.395 -0.931 0.338 0.379 -0.245 RESID 200 (N): -0.638 0.183 -0.084 0.172 -0.035 0.275 RESID 201 (F): 2.649 0.889 -0.272 -1.423 0.207 0.680 RESID 202 (T): -0.524 0.102 -0.925 -0.698 0.929 0.896 RESID 203 (E): -4.800 -0.039 0.778 0.488 -0.178 0.057 RESID 204 (T): 0.197 -0.327 -1.100 -0.150 -0.032 0.361 RESID 205 (D): -3.390 -0.189 -1.055 0.640 0.937 0.051 RESID 206 (I): 0.241 -0.289 -0.498 -1.321 -0.409 -0.192 RESID 207 (K): -0.996 0.033 1.256 -0.089 0.278 0.095 RESID 208 (I): -0.144 -0.170 0.223 0.100 -0.430 0.139 RESID 209 (M): -1.553 0.232 -0.456 0.349 1.254 0.194 RESID 210 (E): 0.070 -0.280 -0.577 0.740 -0.468 0.429 RESID 211 (R): -3.191 0.081 0.303 0.367 0.981 -0.004 RESID 212 (V): 0.067 -0.095 0.078 0.600 1.198 -0.432 RESID 213 (V): -0.159 0.074 0.005 -0.849 -0.538 1.773 RESID 214 (E): 0.377 -0.330 -1.106 1.302 -0.413 -0.281 RESID 215 (Q): -3.621 -0.065 0.403 0.261 -0.198 -1.385 RESID 216 (M): 0.585 -0.146 0.218 2.896 2.643 0.452 RESID 217 (C): 0.524 0.414 -0.462 -3.356 15.527 1.265 RESID 218 (I): 6.480 -0.430 0.522 1.719 0.794 0.230 RESID 219 (T): 3.492 -0.056 0.003 -0.002 -0.454 0.221 RESID 220 (Q): 2.857 -0.523 -0.578 -0.273 -0.373 0.993 RESID 221 (Y): -1.560 -1.340 0.601 1.087 -1.286 0.938 RESID 222 (Q): 3.113 -0.003 -0.422 0.641 -0.224 -0.364 RESID 223 (R): 0.293 -0.220 0.759 0.346 0.255 0.499 RESID 224 (E): -3.200 -0.265 -0.072 -1.280 0.380 0.431 RESID 225 (S): -1.042 -0.226 -1.301 -0.918 -0.275 -0.357 RESID 226 (Q): 0.987 0.033 -1.060 -0.897 -0.016 0.079 RESID 227 (A): -0.691 -0.017 -0.906 -0.665 0.206 0.064 RESID 228 (Y): -0.179 0.002 -0.524 -2.053 -0.319 -0.316 RESID 229 (Y): 0.481 0.057 -0.926 -2.083 -0.787 -0.228 RESID 230 (Q): 1.693 -0.013 -1.230 -1.015 -0.450 -0.388 RESID 231 (R): -0.050 0.022 -0.803 0.773 1.641 -0.317 RESID 232 (G): -1.125 ----- -0.233 -0.969 ----- 0.200 RESID 233 (A): 1.867 -0.308 0.395 1.014 -0.969 0.320 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 119 Average Difference: 0.069 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 138 Average Difference: 0.137 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 119 Average Difference: -0.020 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 130 Average Difference: -0.049 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 2.243 ppm Count: 115 Average Difference: -0.050 +/- 2.252 ppm DATA CS_STAT_INFO HN RMS: 0.762 ppm Count: 119 Average Difference: 0.015 +/- 0.765 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 93 (G): N 110.510 110.510 110.756 -0.246 RESID 93 (G): C 173.680 173.680 172.600 1.080 RESID 93 (G): CA 45.150 45.150 44.665 0.485 RESID 93 (G): H 8.410 8.410 8.355 0.055 RESID 94 (L): N 121.790 121.790 123.522 -1.732 RESID 94 (L): HA 4.360 4.360 4.490 -0.130 RESID 94 (L): C 177.120 177.120 176.416 0.704 RESID 94 (L): CA 54.970 54.970 54.433 0.537 RESID 94 (L): CB 42.380 42.380 42.298 0.082 RESID 94 (L): H 8.100 8.100 8.287 -0.187 RESID 95 (V): N 123.550 123.550 125.938 -2.388 RESID 95 (V): HA 4.380 4.380 4.055 0.325 RESID 95 (V): CA 59.800 59.800 59.573 0.227 RESID 95 (V): CB 32.550 32.550 32.807 -0.258 RESID 95 (V): H 8.200 8.200 8.146 0.054 RESID 96 (P): HA 4.390 4.390 4.534 -0.144 RESID 96 (P): C 176.840 176.840 176.468 0.372 RESID 96 (P): CA 63.040 63.040 62.761 0.279 RESID 96 (P): CB 32.080 32.080 32.052 0.028 RESID 97 (R): N 122.000 122.000 122.252 -0.252 RESID 97 (R): HA 4.300 4.300 4.425 -0.125 RESID 97 (R): C 176.970 176.970 176.832 0.138 RESID 97 (R): CA 56.300 56.300 56.132 0.168 RESID 97 (R): CB 30.810 30.810 30.748 0.062 RESID 97 (R): H 8.490 8.490 8.559 -0.069 RESID 98 (G): N 110.160 110.160 108.186 1.974 RESID 98 (G): C 173.990 173.990 173.303 0.687 RESID 98 (G): CA 45.140 45.140 45.068 0.072 RESID 98 (G): H 8.460 8.460 8.814 -0.354 RESID 99 (S): N 115.360 115.360 113.849 1.511 RESID 99 (S): HA 4.420 4.420 4.841 -0.421 RESID 99 (S): C 174.380 174.380 172.484 1.896 RESID 99 (S): CA 58.240 58.240 57.648 0.593 RESID 99 (S): CB 63.840 63.840 65.138 -1.298 RESID 99 (S): H 8.220 8.220 8.578 -0.358 RESID 100 (H): N 120.670 120.670 119.546 1.124 RESID 100 (H): HA 4.700 4.700 5.222 -0.522 RESID 100 (H): C 174.540 174.540 174.022 0.518 RESID 100 (H): CA 55.590 55.590 55.562 0.028 RESID 100 (H): CB 29.370 29.370 32.273 -2.903 RESID 100 (H): H 8.580 8.580 8.925 -0.345 RESID 101 (M): N 121.760 121.760 120.403 1.357 RESID 101 (M): HA 4.480 4.480 5.000 -0.520 RESID 101 (M): C 175.990 175.990 174.189 1.801 RESID 101 (M): CA 55.430 55.430 54.904 0.526 RESID 101 (M): CB 32.880 32.880 35.730 -2.850 RESID 101 (M): H 8.360 8.360 8.753 -0.393 RESID 102 (S): N 117.190 117.190 117.733 -0.543 RESID 102 (S): HA 4.470 4.470 5.194 -0.724 RESID 102 (S): C 174.070 174.070 172.924 1.146 RESID 102 (S): CA 58.140 58.140 57.487 0.652 RESID 102 (S): CB 63.790 63.790 65.142 -1.352 RESID 102 (S): H 8.400 8.400 8.844 -0.444 RESID 103 (N): N 121.100 121.100 120.102 0.998 RESID 103 (N): HA 4.710 4.710 5.001 -0.291 RESID 103 (N): C 174.720 174.720 173.239 1.481 RESID 103 (N): CA 53.020 53.020 52.467 0.553 RESID 103 (N): CB 38.900 38.900 40.356 -1.456 RESID 103 (N): H 8.460 8.460 8.687 -0.227 RESID 104 (K): N 122.740 122.740 123.282 -0.542 RESID 104 (K): HA 4.590 4.590 4.897 -0.307 RESID 104 (K): CA 54.190 54.190 54.426 -0.236 RESID 104 (K): CB 32.540 32.540 33.913 -1.373 RESID 104 (K): H 8.270 8.270 8.243 0.027 RESID 105 (P): HA 4.450 4.450 4.325 0.125 RESID 105 (P): C 176.860 176.860 177.021 -0.161 RESID 105 (P): CA 63.010 63.010 63.266 -0.256 RESID 105 (P): CB 32.130 32.130 32.105 0.025 RESID 106 (S): N 116.950 116.950 113.963 2.987 RESID 106 (S): HA 4.440 4.440 4.287 0.153 RESID 106 (S): C 174.080 174.080 173.635 0.445 RESID 106 (S): CA 58.060 58.060 58.640 -0.580 RESID 106 (S): CB 63.990 63.990 62.528 1.462 RESID 106 (S): H 8.460 8.460 8.274 0.186 RESID 107 (K): N 124.140 124.140 121.307 2.833 RESID 107 (K): HA 4.610 4.610 4.411 0.199 RESID 107 (K): CA 54.190 54.190 55.265 -1.075 RESID 107 (K): CB 32.590 32.590 33.100 -0.510 RESID 107 (K): H 8.350 8.350 8.090 0.260 RESID 108 (P): HA 4.410 4.410 4.393 0.017 RESID 108 (P): C 176.770 176.770 175.634 1.136 RESID 108 (P): CA 62.960 62.960 63.062 -0.102 RESID 108 (P): CB 32.180 32.180 32.351 -0.171 RESID 109 (K): N 121.980 121.980 121.334 0.646 RESID 109 (K): HA 4.330 4.330 4.630 -0.300 RESID 109 (K): C 176.780 176.780 175.527 1.253 RESID 109 (K): CA 56.350 56.350 55.378 0.972 RESID 109 (K): CB 32.940 32.940 33.328 -0.388 RESID 109 (K): H 8.520 8.520 8.254 0.266 RESID 110 (T): N 115.200 115.200 119.970 -4.770 RESID 110 (T): HA 4.330 4.330 4.222 0.108 RESID 110 (T): C 173.910 173.910 173.987 -0.077 RESID 110 (T): CA 61.620 61.620 62.545 -0.925 RESID 110 (T): CB 69.940 69.940 69.368 0.572 RESID 110 (T): H 8.140 8.140 8.515 -0.375 RESID 111 (N): N 121.260 121.260 124.558 -3.298 RESID 111 (N): HA 4.710 4.710 4.831 -0.121 RESID 111 (N): C 174.990 174.990 174.141 0.849 RESID 111 (N): CA 53.050 53.050 52.667 0.383 RESID 111 (N): CB 38.680 38.680 38.820 -0.140 RESID 111 (N): H 8.550 8.550 8.627 -0.077 RESID 112 (M): N 121.220 121.220 123.136 -1.916 RESID 112 (M): HA 4.430 4.430 4.626 -0.196 RESID 112 (M): C 175.960 175.960 175.233 0.727 RESID 112 (M): CA 55.430 55.430 55.311 0.119 RESID 112 (M): CB 32.810 32.810 33.536 -0.726 RESID 112 (M): H 8.340 8.340 8.474 -0.134 RESID 113 (K): N 122.300 122.300 123.417 -1.117 RESID 113 (K): HA 4.240 4.240 4.707 -0.467 RESID 113 (K): C 176.120 176.120 175.628 0.492 RESID 113 (K): CA 56.350 56.350 56.246 0.104 RESID 113 (K): CB 33.020 33.020 33.745 -0.725 RESID 113 (K): H 8.310 8.310 8.541 -0.231 RESID 114 (H): N 120.480 120.480 120.308 0.172 RESID 114 (H): HA 4.680 4.680 4.606 0.074 RESID 114 (H): C 174.320 174.320 173.601 0.719 RESID 114 (H): CA 55.400 55.400 56.271 -0.871 RESID 114 (H): CB 29.420 29.420 30.546 -1.126 RESID 114 (H): H 8.500 8.500 8.540 -0.040 RESID 115 (V): N 122.560 122.560 126.127 -3.567 RESID 115 (V): HA 4.090 4.090 4.513 -0.423 RESID 115 (V): C 175.460 175.460 175.035 0.425 RESID 115 (V): CA 61.980 61.980 61.507 0.473 RESID 115 (V): CB 32.860 32.860 33.194 -0.334 RESID 115 (V): H 8.160 8.160 8.241 -0.081 RESID 116 (A): N 128.130 128.130 126.899 1.231 RESID 116 (A): HA 4.290 4.290 4.444 -0.154 RESID 116 (A): C 178.010 178.010 176.272 1.738 RESID 116 (A): CA 52.590 52.590 52.431 0.159 RESID 116 (A): CB 19.220 19.220 20.091 -0.872 RESID 116 (A): H 8.460 8.460 7.995 0.465 RESID 117 (G): N 108.640 108.640 108.255 0.385 RESID 117 (G): C 173.850 173.850 174.383 -0.533 RESID 117 (G): CA 45.120 45.120 45.501 -0.381 RESID 117 (G): H 8.380 8.380 10.235 -1.855 RESID 118 (A): N 123.750 123.750 123.065 0.685 RESID 118 (A): HA 4.280 4.280 4.721 -0.441 RESID 118 (A): C 177.620 177.620 176.033 1.587 RESID 118 (A): CA 52.460 52.460 52.336 0.124 RESID 118 (A): CB 19.280 19.280 20.159 -0.879 RESID 118 (A): H 8.140 8.140 8.089 0.051 RESID 119 (A): N 123.160 123.160 123.475 -0.315 RESID 119 (A): HA 4.280 4.280 4.623 -0.343 RESID 119 (A): C 177.550 177.550 175.724 1.826 RESID 119 (A): CA 52.430 52.430 52.275 0.155 RESID 119 (A): CB 19.050 19.050 20.179 -1.129 RESID 119 (A): H 8.290 8.290 8.251 0.039 RESID 120 (A): N 123.190 123.190 123.207 -0.017 RESID 120 (A): HA 4.270 4.270 4.809 -0.539 RESID 120 (A): C 177.490 177.490 176.023 1.467 RESID 120 (A): CA 52.340 52.340 52.697 -0.357 RESID 120 (A): CB 19.140 19.140 19.877 -0.737 RESID 120 (A): H 8.190 8.190 8.445 -0.255 RESID 121 (A): N 123.140 123.140 124.325 -1.185 RESID 121 (A): HA 4.270 4.270 4.652 -0.382 RESID 121 (A): C 178.170 178.170 176.177 1.993 RESID 121 (A): CA 52.630 52.630 51.796 0.834 RESID 121 (A): CB 19.050 19.050 19.779 -0.729 RESID 121 (A): H 8.220 8.220 8.286 -0.066 RESID 122 (G): N 107.870 107.870 107.988 -0.118 RESID 122 (G): C 173.660 173.660 173.575 0.085 RESID 122 (G): CA 45.130 45.130 44.574 0.556 RESID 122 (G): H 8.290 8.290 8.273 0.017 RESID 123 (A): N 123.440 123.440 127.507 -4.067 RESID 123 (A): HA 4.340 4.340 4.677 -0.337 RESID 123 (A): C 177.530 177.530 176.460 1.070 RESID 123 (A): CA 52.300 52.300 51.885 0.415 RESID 123 (A): CB 19.440 19.440 21.379 -1.939 RESID 123 (A): H 8.050 8.050 7.962 0.088 RESID 124 (V): N 119.580 119.580 123.068 -3.488 RESID 124 (V): HA 4.110 4.110 4.409 -0.299 RESID 124 (V): C 176.310 176.310 175.114 1.196 RESID 124 (V): CA 62.180 62.180 61.971 0.209 RESID 124 (V): CB 32.740 32.740 32.573 0.167 RESID 124 (V): H 8.120 8.120 8.283 -0.163 RESID 125 (V): N 124.550 124.550 125.470 -0.920 RESID 125 (V): HA 4.090 4.090 4.381 -0.291 RESID 125 (V): C 176.620 176.620 175.398 1.222 RESID 125 (V): CA 62.410 62.410 62.317 0.093 RESID 125 (V): CB 32.650 32.650 33.968 -1.318 RESID 125 (V): H 8.260 8.260 8.389 -0.129 RESID 126 (G): N 113.040 113.040 115.295 -2.255 RESID 126 (G): C 174.620 174.620 174.805 -0.185 RESID 126 (G): CA 45.260 45.260 45.426 -0.166 RESID 126 (G): H 8.550 8.550 8.553 -0.003 RESID 127 (G): N 108.320 108.320 108.418 -0.098 RESID 127 (G): C 174.310 174.310 175.302 -0.992 RESID 127 (G): CA 45.290 45.290 45.163 0.127 RESID 127 (G): H 8.240 8.240 8.000 0.240 RESID 128 (L): N 121.600 121.600 122.713 -1.113 RESID 128 (L): HA 4.330 4.330 4.177 0.153 RESID 128 (L): C 177.960 177.960 177.795 0.165 RESID 128 (L): CA 55.000 55.000 56.344 -1.344 RESID 128 (L): CB 42.370 42.370 42.244 0.126 RESID 128 (L): H 8.220 8.220 7.911 0.309 RESID 129 (G): N 109.570 109.570 103.582 5.988 RESID 129 (G): C 174.680 174.680 174.652 0.028 RESID 129 (G): CA 46.070 46.070 44.651 1.419 RESID 129 (G): H 8.490 8.490 8.350 0.140 RESID 130 (G): N 108.930 108.930 109.032 -0.102 RESID 130 (G): C 173.790 173.790 174.121 -0.331 RESID 130 (G): CA 45.090 45.090 44.619 0.471 RESID 130 (G): H 8.310 8.310 8.087 0.223 RESID 131 (Y): N 117.690 117.690 118.683 -0.993 RESID 131 (Y): HA 4.460 4.460 4.431 0.029 RESID 131 (Y): C 175.500 175.500 175.714 -0.214 RESID 131 (Y): CA 57.990 57.990 57.610 0.380 RESID 131 (Y): CB 39.980 39.980 39.388 0.592 RESID 131 (Y): H 7.770 7.770 8.038 -0.268 RESID 132 (M): N 120.920 120.920 121.829 -0.909 RESID 132 (M): HA 4.520 4.520 4.647 -0.127 RESID 132 (M): C 172.910 172.910 174.506 -1.596 RESID 132 (M): CA 53.730 53.730 54.474 -0.744 RESID 132 (M): CB 34.590 34.590 33.202 1.388 RESID 132 (M): H 9.060 9.060 8.397 0.663 RESID 133 (L): N 121.230 121.230 128.901 -7.671 RESID 133 (L): HA 4.490 4.490 4.848 -0.358 RESID 133 (L): C 178.220 178.220 176.397 1.823 RESID 133 (L): CA 53.370 53.370 54.156 -0.786 RESID 133 (L): CB 43.570 43.570 42.371 1.199 RESID 133 (L): H 8.070 8.070 8.503 -0.433 RESID 134 (G): N 114.740 114.740 114.656 0.084 RESID 134 (G): C 172.560 172.560 173.592 -1.032 RESID 134 (G): CA 44.970 44.970 45.037 -0.067 RESID 134 (G): H 9.330 9.330 8.857 0.473 RESID 135 (S): N 112.910 112.910 114.042 -1.132 RESID 135 (S): HA 4.470 4.470 4.587 -0.117 RESID 135 (S): C 175.420 175.420 173.641 1.779 RESID 135 (S): CA 58.410 58.410 57.294 1.116 RESID 135 (S): CB 63.990 63.990 64.804 -0.814 RESID 135 (S): H 8.320 8.320 8.220 0.100 RESID 136 (V): N 121.940 121.940 120.629 1.311 RESID 136 (V): HA 4.060 4.060 4.100 -0.040 RESID 136 (V): C 175.950 175.950 175.179 0.771 RESID 136 (V): CA 63.900 63.900 61.894 2.006 RESID 136 (V): CB 32.160 32.160 32.813 -0.653 RESID 136 (V): H 8.490 8.490 8.370 0.120 RESID 137 (M): N 125.490 125.490 126.707 -1.217 RESID 137 (M): HA 4.800 4.800 4.820 -0.020 RESID 137 (M): C 175.290 175.290 175.244 0.046 RESID 137 (M): CA 53.640 53.640 53.712 -0.072 RESID 137 (M): CB 36.990 36.990 36.302 0.688 RESID 137 (M): H 8.840 8.840 8.695 0.145 RESID 138 (S): N 116.140 116.140 116.160 -0.020 RESID 138 (S): HA 4.330 4.330 4.347 -0.017 RESID 138 (S): C 174.340 174.340 174.078 0.262 RESID 138 (S): CA 58.700 58.700 58.894 -0.194 RESID 138 (S): CB 63.090 63.090 63.942 -0.852 RESID 138 (S): H 8.410 8.410 8.413 -0.003 RESID 139 (R): N 125.960 125.960 122.435 3.525 RESID 139 (R): HA 4.420 4.420 4.715 -0.295 RESID 139 (R): CA 54.950 54.950 53.847 1.103 RESID 139 (R): H 8.630 8.630 8.474 0.156 RESID 140 (P): HA 4.370 4.370 4.551 -0.181 RESID 140 (P): C 176.060 176.060 176.822 -0.762 RESID 140 (P): CA 62.450 62.450 62.270 0.180 RESID 140 (P): CB 32.250 32.250 32.377 -0.127 RESID 141 (L): N 125.110 125.110 119.118 5.992 RESID 141 (L): HA 4.570 4.570 4.417 0.153 RESID 141 (L): C 175.950 175.950 176.228 -0.278 RESID 141 (L): CA 54.370 54.370 55.818 -1.448 RESID 141 (L): CB 40.290 40.290 42.352 -2.062 RESID 141 (L): H 8.660 8.660 8.056 0.604 RESID 142 (I): N 122.550 122.550 119.186 3.364 RESID 142 (I): HA 3.960 3.960 4.217 -0.257 RESID 142 (I): C 173.690 173.690 174.133 -0.443 RESID 142 (I): CA 59.170 59.170 59.672 -0.502 RESID 142 (I): CB 39.730 39.730 40.814 -1.084 RESID 142 (I): H 7.080 7.080 8.264 -1.184 RESID 143 (H): N 122.200 122.200 123.405 -1.205 RESID 143 (H): HA 4.900 4.900 4.429 0.471 RESID 143 (H): C 174.570 174.570 174.187 0.383 RESID 143 (H): CA 54.120 54.120 55.594 -1.474 RESID 143 (H): CB 29.190 29.190 30.587 -1.397 RESID 143 (H): H 8.320 8.320 8.370 -0.050 RESID 144 (F): N 125.520 125.520 124.203 1.317 RESID 144 (F): HA 4.190 4.190 4.450 -0.260 RESID 144 (F): C 176.970 176.970 175.427 1.543 RESID 144 (F): CA 59.940 59.940 56.557 3.383 RESID 144 (F): CB 40.040 40.040 40.509 -0.469 RESID 144 (F): H 10.200 10.200 8.162 2.038 RESID 145 (G): N 108.640 108.640 106.305 2.335 RESID 145 (G): C 173.200 173.200 173.467 -0.267 RESID 145 (G): CA 45.660 45.660 44.528 1.132 RESID 145 (G): H 9.010 9.010 7.887 1.123 RESID 146 (N): N 114.690 114.690 118.703 -4.013 RESID 146 (N): HA 4.860 4.860 5.089 -0.229 RESID 146 (N): C 174.220 174.220 175.222 -1.002 RESID 146 (N): CA 52.540 52.540 52.434 0.106 RESID 146 (N): CB 41.480 41.480 40.714 0.766 RESID 146 (N): H 7.290 7.290 7.928 -0.638 RESID 147 (D): N 123.680 123.680 123.987 -0.307 RESID 147 (D): HA 4.420 4.420 4.416 0.004 RESID 147 (D): C 177.620 177.620 177.818 -0.198 RESID 147 (D): CA 57.750 57.750 57.462 0.288 RESID 147 (D): CB 41.050 41.050 40.562 0.488 RESID 147 (D): H 8.970 8.970 8.892 0.078 RESID 148 (Y): N 119.920 119.920 121.755 -1.835 RESID 148 (Y): HA 4.210 4.210 4.276 -0.066 RESID 148 (Y): C 177.990 177.990 177.798 0.192 RESID 148 (Y): CA 61.630 61.630 61.398 0.232 RESID 148 (Y): CB 37.570 37.570 38.395 -0.825 RESID 148 (Y): H 8.350 8.350 8.235 0.115 RESID 149 (E): N 119.510 119.510 117.142 2.368 RESID 149 (E): HA 3.520 3.520 3.958 -0.438 RESID 149 (E): C 177.750 177.750 179.388 -1.638 RESID 149 (E): CA 59.780 59.780 60.112 -0.332 RESID 149 (E): CB 29.370 29.370 28.760 0.610 RESID 149 (E): H 8.240 8.240 8.799 -0.558 RESID 150 (D): N 117.840 117.840 121.056 -3.216 RESID 150 (D): HA 4.650 4.650 4.904 -0.254 RESID 150 (D): C 178.970 178.970 178.668 0.302 RESID 150 (D): CA 58.630 58.630 57.297 1.333 RESID 150 (D): CB 41.040 41.040 41.008 0.032 RESID 150 (D): H 7.980 7.980 7.902 0.078 RESID 151 (R): N 119.690 119.690 118.736 0.954 RESID 151 (R): HA 3.980 3.980 4.215 -0.235 RESID 151 (R): C 177.590 177.590 178.737 -1.147 RESID 151 (R): CA 59.510 59.510 58.064 1.446 RESID 151 (R): CB 29.870 29.870 30.233 -0.363 RESID 151 (R): H 8.110 8.110 8.121 -0.011 RESID 152 (Y): N 121.040 121.040 122.119 -1.079 RESID 152 (Y): HA 3.850 3.850 3.982 -0.132 RESID 152 (Y): C 179.570 179.570 177.234 2.336 RESID 152 (Y): CA 61.980 61.980 61.587 0.393 RESID 152 (Y): CB 38.480 38.480 38.078 0.402 RESID 152 (Y): H 8.420 8.420 8.170 0.250 RESID 153 (Y): N 119.300 119.300 119.855 -0.555 RESID 153 (Y): HA 4.260 4.260 4.175 0.085 RESID 153 (Y): C 176.530 176.530 178.392 -1.862 RESID 153 (Y): CA 61.260 61.260 60.799 0.461 RESID 153 (Y): CB 38.490 38.490 38.493 -0.003 RESID 153 (Y): H 8.820 8.820 8.055 0.765 RESID 154 (R): N 116.710 116.710 118.937 -2.227 RESID 154 (R): HA 3.710 3.710 3.721 -0.011 RESID 154 (R): C 179.210 179.210 178.157 1.053 RESID 154 (R): CA 59.760 59.760 58.794 0.966 RESID 154 (R): CB 29.640 29.640 30.107 -0.467 RESID 154 (R): H 7.700 7.700 7.607 0.093 RESID 155 (E): N 115.840 115.840 115.836 0.004 RESID 155 (E): HA 4.080 4.080 4.286 -0.206 RESID 155 (E): C 177.470 177.470 176.961 0.509 RESID 155 (E): CA 57.960 57.960 57.763 0.197 RESID 155 (E): CB 29.970 29.970 29.856 0.114 RESID 155 (E): H 8.050 8.050 7.522 0.528 RESID 156 (N): N 115.060 115.060 117.346 -2.286 RESID 156 (N): HA 4.610 4.610 4.724 -0.114 RESID 156 (N): C 174.980 174.980 175.417 -0.437 RESID 156 (N): CA 54.290 54.290 53.068 1.222 RESID 156 (N): CB 40.820 40.820 39.114 1.706 RESID 156 (N): H 7.540 7.540 7.628 -0.088 RESID 157 (M): N 119.300 119.300 117.971 1.329 RESID 157 (M): HA 3.600 3.600 4.511 -0.911 RESID 157 (M): C 176.300 176.300 177.269 -0.969 RESID 157 (M): CA 59.740 59.740 58.582 1.158 RESID 157 (M): CB 32.290 32.290 32.323 -0.033 RESID 157 (M): H 7.550 7.550 7.413 0.137 RESID 158 (Y): N 114.090 114.090 116.891 -2.801 RESID 158 (Y): HA 4.210 4.210 4.301 -0.091 RESID 158 (Y): C 175.940 175.940 175.987 -0.047 RESID 158 (Y): CA 59.100 59.100 58.924 0.176 RESID 158 (Y): CB 36.470 36.470 37.626 -1.156 RESID 158 (Y): H 7.620 7.620 8.239 -0.619 RESID 159 (R): N 118.560 118.560 118.044 0.516 RESID 159 (R): HA 4.050 4.050 3.921 0.129 RESID 159 (R): C 176.560 176.560 175.440 1.120 RESID 159 (R): CA 56.220 56.220 55.357 0.863 RESID 159 (R): CB 30.520 30.520 28.966 1.554 RESID 159 (R): H 7.480 7.480 6.595 0.885 RESID 160 (Y): N 120.140 120.140 119.513 0.627 RESID 160 (Y): HA 5.060 5.060 4.819 0.241 RESID 160 (Y): CA 54.140 54.140 54.587 -0.446 RESID 160 (Y): CB 35.900 35.900 39.611 -3.711 RESID 160 (Y): H 7.400 7.400 7.187 0.213 RESID 161 (P): HA 4.650 4.650 4.666 -0.016 RESID 161 (P): C 175.530 175.530 175.826 -0.296 RESID 161 (P): CA 63.670 63.670 62.638 1.032 RESID 161 (P): CB 32.920 32.920 33.447 -0.527 RESID 162 (N): N 115.570 115.570 115.827 -0.257 RESID 162 (N): HA 4.740 4.740 4.739 0.001 RESID 162 (N): C 172.810 172.810 175.075 -2.265 RESID 162 (N): CA 51.610 51.610 53.874 -2.264 RESID 162 (N): CB 37.810 37.810 39.161 -1.351 RESID 162 (N): H 8.480 8.480 8.552 -0.072 RESID 163 (Q): N 113.330 113.330 118.561 -5.231 RESID 163 (Q): HA 4.500 4.500 4.399 0.101 RESID 163 (Q): C 174.750 174.750 174.820 -0.070 RESID 163 (Q): CA 54.150 54.150 54.971 -0.821 RESID 163 (Q): CB 33.940 33.940 30.813 3.127 RESID 163 (Q): H 7.310 7.310 7.721 -0.411 RESID 164 (V): N 112.180 112.180 112.824 -0.644 RESID 164 (V): HA 4.870 4.870 4.333 0.537 RESID 164 (V): C 173.940 173.940 174.080 -0.140 RESID 164 (V): CA 58.590 58.590 60.818 -2.228 RESID 164 (V): CB 33.750 33.750 34.700 -0.950 RESID 164 (V): H 8.550 8.550 7.955 0.595 RESID 165 (Y): N 120.850 120.850 122.649 -1.799 RESID 165 (Y): HA 5.570 5.570 4.951 0.619 RESID 165 (Y): C 174.570 174.570 174.951 -0.381 RESID 165 (Y): CA 57.020 57.020 57.306 -0.286 RESID 165 (Y): CB 41.700 41.700 40.258 1.442 RESID 165 (Y): H 8.240 8.240 8.950 -0.710 RESID 166 (Y): N 111.060 111.060 117.440 -6.380 RESID 166 (Y): HA 4.780 4.780 5.238 -0.458 RESID 166 (Y): CA 55.860 55.860 55.947 -0.087 RESID 166 (Y): CB 40.310 40.310 40.342 -0.032 RESID 166 (Y): H 8.570 8.570 8.306 0.264 RESID 167 (R): HA 4.610 4.610 4.476 0.134 RESID 167 (R): CA 53.390 53.390 52.825 0.565 RESID 167 (R): CB 29.880 29.880 31.508 -1.628 RESID 168 (P): HA 4.590 4.590 4.196 0.394 RESID 168 (P): C 178.080 178.080 177.300 0.780 RESID 168 (P): CA 63.450 63.450 62.290 1.160 RESID 168 (P): CB 32.590 32.590 32.407 0.183 RESID 169 (V): N 119.390 119.390 122.291 -2.901 RESID 169 (V): HA 4.260 4.260 3.526 0.734 RESID 169 (V): CA 64.950 64.950 62.959 1.991 RESID 169 (V): CB 32.420 32.420 31.619 0.801 RESID 169 (V): H 8.620 8.620 8.322 0.298 RESID 170 (D): C 173.380 173.380 175.809 -2.429 RESID 170 (D): CA 53.170 53.170 53.919 -0.749 RESID 170 (D): CB 38.660 38.660 40.267 -1.607 RESID 171 (Q): N 120.230 120.230 118.516 1.714 RESID 171 (Q): HA 4.440 4.440 4.157 0.283 RESID 171 (Q): CA 53.480 53.480 54.517 -1.037 RESID 171 (Q): H 7.940 7.940 7.199 0.741 RESID 173 (S): HA 4.580 4.580 4.550 0.030 RESID 173 (S): CA 59.150 59.150 57.210 1.940 RESID 173 (S): CB 64.020 64.020 65.060 -1.040 RESID 174 (N): HA 4.720 4.720 4.815 -0.095 RESID 174 (N): C 173.900 173.900 176.405 -2.505 RESID 174 (N): CA 52.270 52.270 52.737 -0.467 RESID 174 (N): CB 40.220 40.220 39.550 0.670 RESID 175 (Q): N 119.830 119.830 119.730 0.100 RESID 175 (Q): C 176.830 176.830 177.592 -0.762 RESID 175 (Q): CA 59.030 59.030 59.872 -0.842 RESID 175 (Q): H 8.620 8.620 8.854 -0.234 RESID 176 (N): N 117.150 117.150 117.294 -0.144 RESID 176 (N): HA 4.210 4.210 4.379 -0.169 RESID 176 (N): C 177.870 177.870 176.800 1.070 RESID 176 (N): CA 56.490 56.490 55.162 1.328 RESID 176 (N): CB 37.680 37.680 37.938 -0.258 RESID 176 (N): H 8.400 8.400 8.510 -0.110 RESID 177 (N): N 118.450 118.450 119.047 -0.597 RESID 177 (N): HA 4.550 4.550 4.429 0.121 RESID 177 (N): CA 56.000 56.000 56.696 -0.696 RESID 177 (N): CB 38.030 38.030 38.338 -0.308 RESID 177 (N): H 8.590 8.590 8.388 0.202 RESID 178 (F): C 177.640 177.640 177.032 0.608 RESID 178 (F): CA 60.890 60.890 59.676 1.214 RESID 179 (V): N 120.360 120.360 121.975 -1.615 RESID 179 (V): HA 3.440 3.440 3.113 0.327 RESID 179 (V): C 176.790 176.790 177.375 -0.585 RESID 179 (V): CA 67.570 67.570 66.516 1.054 RESID 179 (V): CB 31.950 31.950 31.234 0.716 RESID 179 (V): H 8.900 8.900 6.769 2.131 RESID 180 (H): N 116.660 116.660 119.313 -2.653 RESID 180 (H): HA 4.300 4.300 4.086 0.214 RESID 180 (H): C 176.980 176.980 177.395 -0.415 RESID 180 (H): CA 59.300 59.300 59.658 -0.359 RESID 180 (H): CB 28.350 28.350 30.109 -1.759 RESID 180 (H): H 8.370 8.370 8.500 -0.130 RESID 181 (D): N 118.500 118.500 119.158 -0.658 RESID 181 (D): HA 4.540 4.540 4.440 0.100 RESID 181 (D): C 176.030 176.030 178.097 -2.067 RESID 181 (D): CA 57.230 57.230 56.965 0.265 RESID 181 (D): CB 40.980 40.980 40.710 0.270 RESID 181 (D): H 7.530 7.530 7.860 -0.330 RESID 182 (C): N 119.410 119.410 120.260 -0.850 RESID 182 (C): HA 4.670 4.670 4.546 0.124 RESID 182 (C): C 177.170 177.170 176.740 0.430 RESID 182 (C): CA 58.660 58.660 61.965 -3.305 RESID 182 (C): CB 40.730 40.730 26.305 14.425 RESID 182 (C): H 8.030 8.030 7.986 0.044 RESID 183 (V): N 124.440 124.440 119.097 5.343 RESID 183 (V): HA 3.610 3.610 3.733 -0.123 RESID 183 (V): C 176.980 176.980 178.209 -1.229 RESID 183 (V): CA 66.470 66.470 65.460 1.010 RESID 183 (V): CB 31.920 31.920 30.900 1.020 RESID 183 (V): H 9.150 9.150 7.556 1.594 RESID 184 (N): N 115.940 115.940 118.432 -2.492 RESID 184 (N): HA 4.280 4.280 4.375 -0.095 RESID 184 (N): C 177.630 177.630 176.939 0.691 RESID 184 (N): CA 56.550 56.550 56.417 0.133 RESID 184 (N): CB 38.820 38.820 38.598 0.222 RESID 184 (N): H 7.640 7.640 7.512 0.128 RESID 185 (I): N 116.240 116.240 118.333 -2.093 RESID 185 (I): HA 3.790 3.790 3.954 -0.164 RESID 185 (I): C 177.450 177.450 177.659 -0.209 RESID 185 (I): CA 61.530 61.530 62.319 -0.790 RESID 185 (I): CB 37.060 37.060 37.101 -0.041 RESID 185 (I): H 8.310 8.310 8.339 -0.029 RESID 186 (T): N 117.950 117.950 116.553 1.397 RESID 186 (T): HA 4.010 4.010 4.257 -0.247 RESID 186 (T): C 177.170 177.170 177.247 -0.077 RESID 186 (T): CA 68.360 68.360 66.803 1.557 RESID 186 (T): CB 68.220 68.220 68.818 -0.598 RESID 186 (T): H 7.980 7.980 7.773 0.207 RESID 187 (V): N 118.820 118.820 121.680 -2.860 RESID 187 (V): HA 3.770 3.770 3.898 -0.128 RESID 187 (V): C 177.150 177.150 177.526 -0.376 RESID 187 (V): CA 66.040 66.040 65.424 0.616 RESID 187 (V): CB 31.310 31.310 31.391 -0.081 RESID 187 (V): H 8.510 8.510 8.381 0.129 RESID 188 (K): N 120.040 120.040 116.887 3.153 RESID 188 (K): HA 4.240 4.240 4.044 0.196 RESID 188 (K): C 176.870 176.870 176.948 -0.078 RESID 188 (K): CA 57.250 57.250 57.584 -0.334 RESID 188 (K): CB 32.550 32.550 32.300 0.251 RESID 188 (K): H 7.400 7.400 7.843 -0.443 RESID 199 (E): N 120.200 120.200 122.454 -2.254 RESID 199 (E): HA 4.320 4.320 3.414 0.906 RESID 199 (E): C 175.350 175.350 175.293 0.057 RESID 199 (E): CA 56.160 56.160 55.262 0.898 RESID 199 (E): CB 30.890 30.890 30.107 0.783 RESID 199 (E): H 8.210 8.210 8.127 0.083 RESID 200 (N): N 116.110 116.110 116.291 -0.181 RESID 200 (N): HA 4.490 4.490 4.284 0.206 RESID 200 (N): C 174.550 174.550 173.858 0.692 RESID 200 (N): CA 53.650 53.650 53.547 0.103 RESID 200 (N): CB 37.650 37.650 37.703 -0.053 RESID 200 (N): H 8.550 8.550 8.207 0.343 RESID 201 (F): N 118.760 118.760 114.913 3.847 RESID 201 (F): HA 5.250 5.250 4.564 0.686 RESID 201 (F): C 176.890 176.890 176.780 0.110 RESID 201 (F): CA 56.260 56.260 57.024 -0.764 RESID 201 (F): CB 39.450 39.450 39.344 0.106 RESID 201 (F): H 8.070 8.070 7.296 0.774 RESID 202 (T): N 114.850 114.850 113.402 1.448 RESID 202 (T): HA 4.580 4.580 4.528 0.052 RESID 202 (T): C 175.130 175.130 175.586 -0.456 RESID 202 (T): CA 60.520 60.520 60.422 0.098 RESID 202 (T): CB 71.820 71.820 70.873 0.947 RESID 202 (T): H 9.400 9.400 8.264 1.136 RESID 203 (E): N 119.840 119.840 118.820 1.020 RESID 203 (E): HA 4.040 4.040 4.113 -0.073 RESID 203 (E): C 178.710 178.710 177.500 1.210 RESID 203 (E): CA 59.770 59.770 59.446 0.324 RESID 203 (E): CB 29.200 29.200 29.092 0.108 RESID 203 (E): H 9.020 9.020 8.822 0.198 RESID 204 (T): N 115.470 115.470 115.011 0.459 RESID 204 (T): HA 3.810 3.810 4.201 -0.391 RESID 204 (T): C 175.160 175.160 176.389 -1.229 RESID 204 (T): CA 66.190 66.190 65.494 0.696 RESID 204 (T): CB 68.840 68.840 68.820 0.020 RESID 204 (T): H 7.940 7.940 7.570 0.370 RESID 205 (D): N 119.510 119.510 123.690 -4.180 RESID 205 (D): HA 4.480 4.480 4.421 0.059 RESID 205 (D): C 177.520 177.520 178.057 -0.537 RESID 205 (D): CA 57.500 57.500 57.386 0.114 RESID 205 (D): CB 41.510 41.510 40.223 1.287 RESID 205 (D): H 7.560 7.560 8.279 -0.719 RESID 206 (I): N 119.500 119.500 119.498 0.002 RESID 206 (I): HA 3.460 3.460 3.646 -0.186 RESID 206 (I): C 177.090 177.090 177.617 -0.527 RESID 206 (I): CA 64.570 64.570 64.829 -0.259 RESID 206 (I): CB 37.290 37.290 37.794 -0.504 RESID 206 (I): H 8.160 8.160 7.657 0.503 RESID 207 (K): N 119.160 119.160 120.575 -1.415 RESID 207 (K): HA 4.050 4.050 4.010 0.040 RESID 207 (K): C 179.780 179.780 178.760 1.020 RESID 207 (K): CA 59.090 59.090 59.886 -0.796 RESID 207 (K): CB 32.180 32.180 32.245 -0.065 RESID 207 (K): H 7.670 7.670 7.730 -0.060 RESID 208 (I): N 119.070 119.070 119.039 0.031 RESID 208 (I): HA 3.760 3.760 3.618 0.142 RESID 208 (I): C 177.870 177.870 177.555 0.315 RESID 208 (I): CA 63.980 63.980 64.532 -0.552 RESID 208 (I): CB 37.780 37.780 37.472 0.308 RESID 208 (I): H 7.690 7.690 7.155 0.535 RESID 209 (M): N 118.890 118.890 119.113 -0.223 RESID 209 (M): HA 3.760 3.760 3.414 0.346 RESID 209 (M): C 177.920 177.920 177.836 0.084 RESID 209 (M): CA 59.020 59.020 58.137 0.883 RESID 209 (M): CB 32.990 32.990 31.638 1.352 RESID 209 (M): H 8.850 8.850 8.597 0.253 RESID 210 (E): N 117.940 117.940 117.909 0.031 RESID 210 (E): HA 3.670 3.670 3.946 -0.276 RESID 210 (E): C 178.230 178.230 178.752 -0.522 RESID 210 (E): CA 60.740 60.740 59.687 1.053 RESID 210 (E): CB 28.930 28.930 29.295 -0.365 RESID 210 (E): H 8.540 8.540 7.826 0.714 RESID 211 (R): N 116.430 116.430 119.887 -3.457 RESID 211 (R): HA 4.200 4.200 4.105 0.095 RESID 211 (R): C 179.080 179.080 178.753 0.327 RESID 211 (R): CA 58.390 58.390 58.178 0.212 RESID 211 (R): CB 30.430 30.430 29.506 0.924 RESID 211 (R): H 7.240 7.240 7.289 -0.049 RESID 212 (V): N 120.190 120.190 120.082 0.108 RESID 212 (V): HA 3.470 3.470 3.695 -0.225 RESID 212 (V): C 177.760 177.760 177.795 -0.035 RESID 212 (V): CA 66.300 66.300 65.311 0.989 RESID 212 (V): CB 32.790 32.790 31.146 1.643 RESID 212 (V): H 8.050 8.050 8.140 -0.090 RESID 213 (V): N 119.080 119.080 119.616 -0.536 RESID 213 (V): HA 3.680 3.680 3.528 0.152 RESID 213 (V): C 177.530 177.530 177.458 0.072 RESID 213 (V): CA 65.980 65.980 66.811 -0.831 RESID 213 (V): CB 31.040 31.040 31.694 -0.654 RESID 213 (V): H 9.200 9.200 7.432 1.768 RESID 214 (E): N 120.860 120.860 120.661 0.199 RESID 214 (E): HA 3.550 3.550 3.816 -0.266 RESID 214 (E): C 177.540 177.540 178.669 -1.129 RESID 214 (E): CA 60.980 60.980 59.887 1.093 RESID 214 (E): CB 29.190 29.190 29.650 -0.460 RESID 214 (E): H 7.880 7.880 8.299 -0.419 RESID 215 (Q): N 114.450 114.450 117.806 -3.356 RESID 215 (Q): HA 3.960 3.960 4.056 -0.096 RESID 215 (Q): C 178.900 178.900 178.577 0.323 RESID 215 (Q): CA 58.610 58.610 58.392 0.219 RESID 215 (Q): CB 27.690 27.690 27.892 -0.202 RESID 215 (Q): H 7.060 7.060 8.313 -1.253 RESID 216 (M): N 119.440 119.440 118.411 1.029 RESID 216 (M): HA 4.140 4.140 4.302 -0.162 RESID 216 (M): C 178.310 178.310 178.018 0.292 RESID 216 (M): CA 59.710 59.710 58.256 1.454 RESID 216 (M): CB 34.550 34.550 32.545 2.005 RESID 216 (M): H 7.920 7.920 7.529 0.391 RESID 217 (C): N 118.970 118.970 117.492 1.478 RESID 217 (C): HA 4.380 4.380 4.229 0.151 RESID 217 (C): C 176.910 176.910 177.391 -0.481 RESID 217 (C): CA 59.860 59.860 61.965 -2.105 RESID 217 (C): CB 41.940 41.940 26.606 15.334 RESID 217 (C): H 9.240 9.240 8.038 1.202 RESID 218 (I): N 123.890 123.890 117.950 5.940 RESID 218 (I): HA 3.500 3.500 4.009 -0.509 RESID 218 (I): C 177.990 177.990 177.620 0.370 RESID 218 (I): CA 66.820 66.820 64.894 1.926 RESID 218 (I): CB 38.080 38.080 37.007 1.073 RESID 218 (I): H 8.310 8.310 8.383 -0.073 RESID 219 (T): N 118.720 118.720 114.752 3.968 RESID 219 (T): HA 3.900 3.900 3.894 0.006 RESID 219 (T): C 176.710 176.710 176.803 -0.093 RESID 219 (T): CA 67.190 67.190 66.721 0.469 RESID 219 (T): CB 68.130 68.130 68.571 -0.441 RESID 219 (T): H 8.080 8.080 8.085 -0.005 RESID 220 (Q): N 122.330 122.330 119.547 2.783 RESID 220 (Q): HA 3.620 3.620 4.127 -0.507 RESID 220 (Q): C 177.170 177.170 178.271 -1.101 RESID 220 (Q): CA 58.660 58.660 58.514 0.146 RESID 220 (Q): CB 28.140 28.140 28.153 -0.013 RESID 220 (Q): H 8.750 8.750 8.020 0.730 RESID 221 (Y): N 120.710 120.710 121.903 -1.193 RESID 221 (Y): HA 2.880 2.880 4.258 -1.378 RESID 221 (Y): C 178.180 178.180 177.584 0.596 RESID 221 (Y): CA 62.050 62.050 60.704 1.346 RESID 221 (Y): CB 36.970 36.970 38.116 -1.146 RESID 221 (Y): H 8.610 8.610 7.608 1.002 RESID 222 (Q): N 120.070 120.070 117.462 2.608 RESID 222 (Q): HA 3.710 3.710 3.594 0.116 RESID 222 (Q): C 178.660 178.660 178.984 -0.324 RESID 222 (Q): CA 59.080 59.080 58.509 0.571 RESID 222 (Q): CB 27.470 27.470 27.584 -0.114 RESID 222 (Q): H 8.210 8.210 8.617 -0.407 RESID 223 (R): N 118.900 118.900 117.844 1.056 RESID 223 (R): HA 3.950 3.950 4.106 -0.156 RESID 223 (R): C 179.570 179.570 178.601 0.969 RESID 223 (R): CA 59.190 59.190 58.954 0.236 RESID 223 (R): CB 30.440 30.440 30.161 0.279 RESID 223 (R): H 8.030 8.030 7.577 0.453 RESID 224 (E): N 117.480 117.480 119.491 -2.011 RESID 224 (E): HA 4.010 4.010 4.204 -0.194 RESID 224 (E): C 178.890 178.890 178.416 0.474 RESID 224 (E): CA 57.740 57.740 58.710 -0.970 RESID 224 (E): CB 29.890 29.890 29.433 0.457 RESID 224 (E): H 8.260 8.260 7.764 0.496 RESID 225 (S): N 114.930 114.930 115.679 -0.749 RESID 225 (S): HA 3.950 3.950 4.227 -0.277 RESID 225 (S): C 175.620 175.620 176.842 -1.222 RESID 225 (S): CA 61.020 61.020 61.429 -0.409 RESID 225 (S): CB 62.680 62.680 62.872 -0.192 RESID 225 (S): H 8.310 8.310 8.558 -0.248 RESID 226 (Q): N 120.300 120.300 119.871 0.429 RESID 226 (Q): HA 4.120 4.120 4.012 0.108 RESID 226 (Q): C 177.260 177.260 178.122 -0.862 RESID 226 (Q): CA 57.910 57.910 58.966 -1.056 RESID 226 (Q): CB 28.280 28.280 28.283 -0.003 RESID 226 (Q): H 7.620 7.620 7.712 -0.092 RESID 227 (A): N 120.920 120.920 122.202 -1.282 RESID 227 (A): HA 4.150 4.150 4.187 -0.037 RESID 227 (A): C 178.710 178.710 179.630 -0.920 RESID 227 (A): CA 53.900 53.900 54.670 -0.770 RESID 227 (A): CB 18.480 18.480 18.211 0.269 RESID 227 (A): H 7.590 7.590 7.775 -0.185 RESID 228 (Y): N 118.610 118.610 119.785 -1.175 RESID 228 (Y): HA 4.210 4.210 4.192 0.018 RESID 228 (Y): C 176.800 176.800 176.919 -0.119 RESID 228 (Y): CA 59.850 59.850 61.040 -1.190 RESID 228 (Y): CB 38.680 38.680 38.607 0.073 RESID 228 (Y): H 7.920 7.920 8.164 -0.244 RESID 229 (Y): N 118.570 118.570 119.399 -0.829 RESID 229 (Y): HA 4.360 4.360 4.007 0.353 RESID 229 (Y): C 176.350 176.350 177.401 -1.051 RESID 229 (Y): CA 59.010 59.010 60.865 -1.855 RESID 229 (Y): CB 38.220 38.220 38.604 -0.384 RESID 229 (Y): H 7.860 7.860 8.273 -0.413 RESID 230 (Q): N 119.850 119.850 117.712 2.138 RESID 230 (Q): HA 4.210 4.210 4.190 0.020 RESID 230 (Q): C 176.050 176.050 176.617 -0.567 RESID 230 (Q): CA 56.250 56.250 57.113 -0.863 RESID 230 (Q): CB 28.860 28.860 29.425 -0.565 RESID 230 (Q): H 7.920 7.920 7.748 0.172 RESID 231 (R): N 120.850 120.850 116.640 4.210 RESID 231 (R): HA 4.240 4.240 4.055 0.185 RESID 231 (R): C 176.890 176.890 174.821 2.069 RESID 231 (R): CA 56.640 56.640 56.936 -0.296 RESID 231 (R): CB 30.690 30.690 28.866 1.824 RESID 231 (R): H 7.980 7.980 8.021 -0.041 RESID 232 (G): N 109.450 109.450 105.635 3.815 RESID 232 (G): C 173.560 173.560 173.242 0.318 RESID 232 (G): CA 45.140 45.140 44.763 0.377 RESID 232 (G): H 8.250 8.250 7.932 0.318 RESID 233 (A): N 124.050 124.050 125.237 -1.187 RESID 233 (A): HA 4.340 4.340 4.661 -0.321 RESID 233 (A): C 176.870 176.870 177.716 -0.846 RESID 233 (A): CA 52.390 52.390 51.740 0.650 RESID 233 (A): CB 19.440 19.440 19.485 -0.045 RESID 233 (A): H 8.080 8.080 8.412 -0.332 N HA C CA CB H RESID 94 (L): -1.732 -0.130 0.704 0.537 0.082 -0.187 RESID 95 (V): -2.388 0.325 ----- 0.227 -0.258 0.054 RESID 96 (P): ----- -0.144 0.372 0.279 0.028 ----- RESID 97 (R): -0.252 -0.125 0.138 0.168 0.062 -0.069 RESID 98 (G): 1.974 ----- 0.687 0.072 ----- -0.354 RESID 99 (S): 1.511 -0.421 1.896 0.593 -1.298 -0.358 RESID 100 (H): 1.124 -0.522 0.518 0.028 -2.903 -0.345 RESID 101 (M): 1.357 -0.520 1.801 0.526 -2.850 -0.393 RESID 102 (S): -0.543 -0.724 1.146 0.652 -1.352 -0.444 RESID 103 (N): 0.998 -0.291 1.481 0.553 -1.456 -0.227 RESID 104 (K): -0.542 -0.307 ----- -0.236 -1.373 0.027 RESID 105 (P): ----- 0.125 -0.161 -0.256 0.025 ----- RESID 106 (S): 2.987 0.153 0.445 -0.580 1.462 0.186 RESID 107 (K): 2.833 0.199 ----- -1.075 -0.510 0.260 RESID 108 (P): ----- 0.017 1.136 -0.102 -0.171 ----- RESID 109 (K): 0.646 -0.300 1.253 0.972 -0.388 0.266 RESID 110 (T): -4.770 0.108 -0.077 -0.925 0.572 -0.375 RESID 111 (N): -3.298 -0.121 0.849 0.383 -0.140 -0.077 RESID 112 (M): -1.916 -0.196 0.727 0.119 -0.726 -0.134 RESID 113 (K): -1.117 -0.467 0.492 0.104 -0.725 -0.231 RESID 114 (H): 0.172 0.074 0.719 -0.871 -1.126 -0.040 RESID 115 (V): -3.567 -0.423 0.425 0.473 -0.334 -0.081 RESID 116 (A): 1.231 -0.154 1.738 0.159 -0.872 0.465 RESID 117 (G): 0.385 ----- -0.533 -0.381 ----- -1.855 RESID 118 (A): 0.685 -0.441 1.587 0.124 -0.879 0.051 RESID 119 (A): -0.315 -0.343 1.826 0.155 -1.129 0.039 RESID 120 (A): -0.017 -0.539 1.467 -0.357 -0.737 -0.255 RESID 121 (A): -1.185 -0.382 1.993 0.834 -0.729 -0.066 RESID 122 (G): -0.118 ----- 0.085 0.556 ----- 0.017 RESID 123 (A): -4.067 -0.337 1.070 0.415 -1.939 0.088 RESID 124 (V): -3.488 -0.299 1.196 0.209 0.167 -0.163 RESID 125 (V): -0.920 -0.291 1.222 0.093 -1.318 -0.129 RESID 126 (G): -2.255 ----- -0.185 -0.166 ----- -0.003 RESID 127 (G): -0.098 ----- -0.992 0.127 ----- 0.240 RESID 128 (L): -1.113 0.153 0.165 -1.344 0.126 0.309 RESID 129 (G): 5.988 ----- 0.028 1.419 ----- 0.140 RESID 130 (G): -0.102 ----- -0.331 0.471 ----- 0.223 RESID 131 (Y): -0.993 0.029 -0.214 0.380 0.592 -0.268 RESID 132 (M): -0.909 -0.127 -1.596 -0.744 1.388 0.663 RESID 133 (L): -7.671 -0.358 1.823 -0.786 1.199 -0.433 RESID 134 (G): 0.084 ----- -1.032 -0.067 ----- 0.473 RESID 135 (S): -1.132 -0.117 1.779 1.116 -0.814 0.100 RESID 136 (V): 1.311 -0.040 0.771 2.006 -0.653 0.120 RESID 137 (M): -1.217 -0.020 0.046 -0.072 0.688 0.145 RESID 138 (S): -0.020 -0.017 0.262 -0.194 -0.852 -0.003 RESID 139 (R): 3.525 -0.295 ----- 1.103 ----- 0.156 RESID 140 (P): ----- -0.181 -0.762 0.180 -0.127 ----- RESID 141 (L): 5.992 0.153 -0.278 -1.448 -2.062 0.604 RESID 142 (I): 3.364 -0.257 -0.443 -0.502 -1.084 -1.184 RESID 143 (H): -1.205 0.471 0.383 -1.474 -1.397 -0.050 RESID 144 (F): 1.317 -0.260 1.543 3.383 -0.469 2.038 RESID 145 (G): 2.335 ----- -0.267 1.132 ----- 1.123 RESID 146 (N): -4.013 -0.229 -1.002 0.106 0.766 -0.638 RESID 147 (D): -0.307 0.004 -0.198 0.288 0.488 0.078 RESID 148 (Y): -1.835 -0.066 0.192 0.232 -0.825 0.115 RESID 149 (E): 2.368 -0.438 -1.638 -0.332 0.610 -0.558 RESID 150 (D): -3.216 -0.254 0.302 1.333 0.032 0.078 RESID 151 (R): 0.954 -0.235 -1.147 1.446 -0.363 -0.011 RESID 152 (Y): -1.079 -0.132 2.336 0.393 0.402 0.250 RESID 153 (Y): -0.555 0.085 -1.862 0.461 -0.003 0.765 RESID 154 (R): -2.227 -0.011 1.053 0.966 -0.467 0.093 RESID 155 (E): 0.004 -0.206 0.509 0.197 0.114 0.528 RESID 156 (N): -2.286 -0.114 -0.437 1.222 1.706 -0.088 RESID 157 (M): 1.329 -0.911 -0.969 1.158 -0.033 0.137 RESID 158 (Y): -2.801 -0.091 -0.047 0.176 -1.156 -0.619 RESID 159 (R): 0.516 0.129 1.120 0.863 1.554 0.885 RESID 160 (Y): 0.627 0.241 ----- -0.446 -3.711 0.213 RESID 161 (P): ----- -0.016 -0.296 1.032 -0.527 ----- RESID 162 (N): -0.257 0.001 -2.265 -2.264 -1.351 -0.072 RESID 163 (Q): -5.231 0.101 -0.070 -0.821 3.127 -0.411 RESID 164 (V): -0.644 0.537 -0.140 -2.228 -0.950 0.595 RESID 165 (Y): -1.799 0.619 -0.381 -0.286 1.442 -0.710 RESID 166 (Y): -6.380 -0.458 ----- -0.087 -0.032 0.264 RESID 167 (R): ----- 0.134 ----- 0.565 -1.628 ----- RESID 168 (P): ----- 0.394 0.780 1.160 0.183 ----- RESID 169 (V): -2.901 0.734 ----- 1.991 0.801 0.298 RESID 170 (D): ----- ----- -2.429 -0.749 -1.607 ----- RESID 171 (Q): 1.714 0.283 ----- -1.037 ----- 0.741 RESID 173 (S): ----- 0.030 ----- 1.940 -1.040 ----- RESID 174 (N): ----- -0.095 -2.505 -0.467 0.670 ----- RESID 175 (Q): 0.100 ----- -0.762 -0.842 ----- -0.234 RESID 176 (N): -0.144 -0.169 1.070 1.328 -0.258 -0.110 RESID 177 (N): -0.597 0.121 ----- -0.696 -0.308 0.202 RESID 178 (F): ----- ----- 0.608 1.214 ----- ----- RESID 179 (V): -1.615 0.327 -0.585 1.054 0.716 2.131 RESID 180 (H): -2.653 0.214 -0.415 -0.359 -1.759 -0.130 RESID 181 (D): -0.658 0.100 -2.067 0.265 0.270 -0.330 RESID 182 (C): -0.850 0.124 0.430 -3.305 14.425 0.044 RESID 183 (V): 5.343 -0.123 -1.229 1.010 1.020 1.594 RESID 184 (N): -2.492 -0.095 0.691 0.133 0.222 0.128 RESID 185 (I): -2.093 -0.164 -0.209 -0.790 -0.041 -0.029 RESID 186 (T): 1.397 -0.247 -0.077 1.557 -0.598 0.207 RESID 187 (V): -2.860 -0.128 -0.376 0.616 -0.081 0.129 RESID 188 (K): 3.153 0.196 -0.078 -0.334 0.251 -0.443 RESID 199 (E): -2.254 0.906 0.057 0.898 0.783 0.083 RESID 200 (N): -0.181 0.206 0.692 0.103 -0.053 0.343 RESID 201 (F): 3.847 0.686 0.110 -0.764 0.106 0.774 RESID 202 (T): 1.448 0.052 -0.456 0.098 0.947 1.136 RESID 203 (E): 1.020 -0.073 1.210 0.324 0.108 0.198 RESID 204 (T): 0.459 -0.391 -1.229 0.696 0.020 0.370 RESID 205 (D): -4.180 0.059 -0.537 0.114 1.287 -0.719 RESID 206 (I): 0.002 -0.186 -0.527 -0.259 -0.504 0.503 RESID 207 (K): -1.415 0.040 1.020 -0.796 -0.065 -0.060 RESID 208 (I): 0.031 0.142 0.315 -0.552 0.308 0.535 RESID 209 (M): -0.223 0.346 0.084 0.883 1.352 0.253 RESID 210 (E): 0.031 -0.276 -0.522 1.053 -0.365 0.714 RESID 211 (R): -3.457 0.095 0.327 0.212 0.924 -0.049 RESID 212 (V): 0.108 -0.225 -0.035 0.989 1.643 -0.090 RESID 213 (V): -0.536 0.152 0.072 -0.831 -0.654 1.768 RESID 214 (E): 0.199 -0.266 -1.129 1.093 -0.460 -0.419 RESID 215 (Q): -3.356 -0.096 0.323 0.219 -0.202 -1.253 RESID 216 (M): 1.029 -0.162 0.292 1.454 2.005 0.391 RESID 217 (C): 1.478 0.151 -0.481 -2.105 15.334 1.202 RESID 218 (I): 5.940 -0.509 0.370 1.926 1.073 -0.073 RESID 219 (T): 3.968 0.006 -0.093 0.469 -0.441 -0.005 RESID 220 (Q): 2.783 -0.507 -1.101 0.146 -0.013 0.730 RESID 221 (Y): -1.193 -1.378 0.596 1.346 -1.146 1.002 RESID 222 (Q): 2.608 0.116 -0.324 0.571 -0.114 -0.407 RESID 223 (R): 1.056 -0.156 0.969 0.236 0.279 0.453 RESID 224 (E): -2.011 -0.194 0.474 -0.970 0.457 0.496 RESID 225 (S): -0.749 -0.277 -1.222 -0.409 -0.192 -0.248 RESID 226 (Q): 0.429 0.108 -0.862 -1.056 -0.003 -0.092 RESID 227 (A): -1.282 -0.037 -0.920 -0.770 0.269 -0.185 RESID 228 (Y): -1.175 0.018 -0.119 -1.190 0.073 -0.244 RESID 229 (Y): -0.829 0.353 -1.051 -1.855 -0.384 -0.413 RESID 230 (Q): 2.138 0.020 -0.567 -0.863 -0.565 0.172 RESID 231 (R): 4.210 0.185 2.069 -0.296 1.824 -0.041 RESID 232 (G): 3.815 ----- 0.318 0.377 ----- 0.318 RESID 233 (A): -1.187 -0.321 -0.846 0.650 -0.045 -0.332 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 119 Average Difference: 0.225 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 138 Average Difference: 0.067 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 119 Average Difference: -0.111 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 130 Average Difference: -0.133 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 2.220 ppm Count: 115 Average Difference: -0.099 +/- 2.228 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 119 Average Difference: -0.101 +/- 0.564 ppm