For BMRB entry 17767: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.846 -0.386 RESID 2 (F): C 175.900 175.900 175.731 0.169 RESID 2 (F): CA 61.170 61.170 58.632 2.538 RESID 2 (F): CB 40.690 40.690 39.898 0.792 RESID 3 (S): N 111.380 111.380 115.336 -3.956 RESID 3 (S): HA 4.420 4.420 4.430 -0.010 RESID 3 (S): C 174.700 174.700 174.763 -0.063 RESID 3 (S): CA 60.000 60.000 58.970 1.030 RESID 3 (S): CB 64.140 64.140 62.281 1.859 RESID 3 (S): H 7.968 7.968 8.082 -0.114 RESID 4 (G): N 111.480 111.480 113.094 -1.614 RESID 4 (G): C 171.800 171.800 171.653 0.147 RESID 4 (G): CA 44.150 44.150 45.569 -1.419 RESID 4 (G): H 9.080 9.080 8.655 0.425 RESID 5 (T): N 117.770 117.770 113.809 3.961 RESID 5 (T): HA 4.980 4.980 4.998 -0.018 RESID 5 (T): C 173.190 173.190 172.928 0.262 RESID 5 (T): CA 62.930 62.930 60.647 2.283 RESID 5 (T): CB 69.310 69.310 70.151 -0.841 RESID 5 (T): H 8.270 8.270 7.629 0.641 RESID 6 (W): N 127.500 127.500 125.564 1.936 RESID 6 (W): HA 5.130 5.130 5.307 -0.177 RESID 6 (W): CA 55.300 55.300 55.620 -0.320 RESID 6 (W): CB 32.290 32.290 31.748 0.542 RESID 6 (W): H 9.560 9.560 8.859 0.701 RESID 7 (Q): HA 4.970 4.970 4.910 0.060 RESID 7 (Q): C 175.900 175.900 175.293 0.607 RESID 7 (Q): CA 54.720 54.720 53.561 1.159 RESID 7 (Q): CB 32.400 32.400 30.316 2.084 RESID 8 (V): N 131.400 131.400 128.394 3.006 RESID 8 (V): HA 4.450 4.450 4.154 0.296 RESID 8 (V): CA 63.500 63.500 63.573 -0.073 RESID 8 (V): CB 32.300 32.300 32.254 0.046 RESID 8 (V): H 8.270 8.270 8.861 -0.591 RESID 9 (Y): N 123.300 123.300 120.454 2.846 RESID 9 (Y): HA 5.140 5.140 4.851 0.289 RESID 9 (Y): C 174.600 174.600 173.921 0.679 RESID 9 (Y): CA 56.600 56.600 56.272 0.328 RESID 9 (Y): CB 40.880 40.880 39.224 1.656 RESID 9 (Y): H 9.570 9.570 8.847 0.723 RESID 10 (A): N 125.800 125.800 122.145 3.655 RESID 10 (A): HA 4.680 4.680 4.704 -0.024 RESID 10 (A): C 175.200 175.200 174.768 0.432 RESID 10 (A): CA 51.780 51.780 52.614 -0.834 RESID 10 (A): CB 22.070 22.070 21.666 0.404 RESID 10 (A): H 7.330 7.330 7.096 0.234 RESID 11 (Q): N 118.300 118.300 120.986 -2.686 RESID 11 (Q): HA 5.370 5.370 5.112 0.258 RESID 11 (Q): C 174.700 174.700 175.379 -0.679 RESID 11 (Q): CA 54.460 54.460 54.554 -0.094 RESID 11 (Q): CB 32.870 32.870 31.232 1.638 RESID 11 (Q): H 8.700 8.700 8.512 0.188 RESID 12 (E): N 123.800 123.800 125.630 -1.830 RESID 12 (E): HA 4.600 4.600 4.486 0.114 RESID 12 (E): C 175.700 175.700 176.355 -0.655 RESID 12 (E): CA 55.300 55.300 55.166 0.134 RESID 12 (E): CB 31.760 31.760 30.661 1.099 RESID 12 (E): H 9.130 9.130 9.142 -0.012 RESID 13 (N): N 117.550 117.550 119.232 -1.682 RESID 13 (N): HA 4.790 4.790 4.376 0.414 RESID 13 (N): C 175.600 175.600 176.006 -0.406 RESID 13 (N): CA 54.100 54.100 54.862 -0.762 RESID 13 (N): CB 37.100 37.100 36.654 0.446 RESID 13 (N): H 9.130 9.130 9.082 0.048 RESID 14 (Y): N 118.280 118.280 120.305 -2.025 RESID 14 (Y): HA 4.360 4.360 4.180 0.180 RESID 14 (Y): C 176.500 176.500 176.750 -0.250 RESID 14 (Y): CA 60.590 60.590 62.741 -2.151 RESID 14 (Y): CB 39.450 39.450 38.688 0.762 RESID 14 (Y): H 7.900 7.900 7.581 0.319 RESID 15 (E): N 118.600 118.600 116.632 1.968 RESID 15 (E): HA 3.550 3.550 3.943 -0.393 RESID 15 (E): C 178.500 178.500 178.692 -0.192 RESID 15 (E): CA 61.170 61.170 59.698 1.472 RESID 15 (E): CB 28.700 28.700 28.286 0.414 RESID 15 (E): H 8.960 8.960 9.133 -0.173 RESID 16 (E): N 118.800 118.800 118.370 0.430 RESID 16 (E): HA 3.880 3.880 4.223 -0.343 RESID 16 (E): C 178.600 178.600 178.473 0.127 RESID 16 (E): CA 60.300 60.300 58.208 2.092 RESID 16 (E): CB 28.600 28.600 29.183 -0.583 RESID 16 (E): H 9.090 9.090 8.556 0.534 RESID 17 (F): N 124.200 124.200 121.763 2.437 RESID 17 (F): HA 3.960 3.960 4.201 -0.241 RESID 17 (F): C 176.400 176.400 177.181 -0.781 RESID 17 (F): CA 62.350 62.350 59.603 2.747 RESID 17 (F): CB 40.380 40.380 38.779 1.601 RESID 17 (F): H 8.410 8.410 7.929 0.481 RESID 18 (L): N 116.400 116.400 117.768 -1.368 RESID 18 (L): HA 3.780 3.780 3.496 0.284 RESID 18 (L): C 178.800 178.800 178.625 0.175 RESID 18 (L): CA 58.240 58.240 57.748 0.492 RESID 18 (L): CB 41.220 41.220 41.113 0.107 RESID 18 (L): H 8.200 8.200 7.979 0.221 RESID 19 (K): N 116.590 116.590 115.440 1.150 RESID 19 (K): HA 4.040 4.040 4.077 -0.037 RESID 19 (K): C 179.800 179.800 177.947 1.853 RESID 19 (K): CA 58.820 58.820 58.263 0.557 RESID 19 (K): CB 32.150 32.150 32.024 0.126 RESID 19 (K): H 7.790 7.790 7.500 0.290 RESID 20 (A): N 126.110 126.110 120.339 5.771 RESID 20 (A): HA 4.160 4.160 4.313 -0.153 RESID 20 (A): C 178.600 178.600 178.055 0.545 RESID 20 (A): CA 55.300 55.300 53.374 1.926 RESID 20 (A): CB 17.700 17.700 19.164 -1.464 RESID 20 (A): H 7.990 7.990 7.378 0.612 RESID 21 (L): N 117.110 117.110 117.574 -0.464 RESID 21 (L): HA 3.688 3.688 4.359 -0.671 RESID 21 (L): C 176.100 176.100 175.961 0.139 RESID 21 (L): CA 55.400 55.400 53.702 1.698 RESID 21 (L): CB 42.700 42.700 41.575 1.125 RESID 21 (L): H 7.380 7.380 7.072 0.308 RESID 22 (A): N 118.800 118.800 118.918 -0.118 RESID 22 (A): HA 3.985 3.985 3.937 0.048 RESID 22 (A): C 177.000 177.000 176.761 0.239 RESID 22 (A): CA 52.370 52.370 52.530 -0.160 RESID 22 (A): CB 15.960 15.960 16.698 -0.738 RESID 22 (A): H 7.920 7.920 7.407 0.513 RESID 23 (L): N 118.470 118.470 119.272 -0.802 RESID 23 (L): HA 4.425 4.425 4.431 -0.006 RESID 23 (L): C 174.500 174.500 175.137 -0.637 RESID 23 (L): CA 54.130 54.130 52.400 1.730 RESID 23 (L): CB 41.220 41.220 42.058 -0.838 RESID 23 (L): H 6.950 6.950 7.343 -0.393 RESID 24 (P): HA 4.475 4.475 4.494 -0.019 RESID 24 (P): C 177.500 177.500 177.427 0.073 RESID 24 (P): CA 62.940 62.940 62.534 0.406 RESID 24 (P): CB 32.600 32.600 32.594 0.006 RESID 25 (E): N 122.500 122.500 123.693 -1.193 RESID 25 (E): HA 3.860 3.860 3.860 0.000 RESID 25 (E): C 177.900 177.900 177.891 0.009 RESID 25 (E): CA 60.100 60.100 59.613 0.487 RESID 25 (E): CB 29.690 29.690 29.485 0.205 RESID 25 (E): H 8.840 8.840 8.925 -0.085 RESID 26 (D): N 117.110 117.110 118.589 -1.479 RESID 26 (D): HA 4.360 4.360 4.420 -0.060 RESID 26 (D): C 177.900 177.900 178.720 -0.820 RESID 26 (D): CA 57.080 57.080 56.727 0.353 RESID 26 (D): CB 40.040 40.040 40.428 -0.388 RESID 26 (D): H 8.920 8.920 8.254 0.666 RESID 27 (L): N 121.990 121.990 121.212 0.778 RESID 27 (L): HA 4.270 4.270 4.133 0.137 RESID 27 (L): C 178.070 178.070 178.449 -0.379 RESID 27 (L): CA 57.650 57.650 57.157 0.493 RESID 27 (L): CB 42.230 42.230 42.240 -0.010 RESID 27 (L): H 7.220 7.220 7.484 -0.264 RESID 28 (I): N 120.350 120.350 117.938 2.412 RESID 28 (I): HA 3.317 3.317 3.668 -0.351 RESID 28 (I): C 177.400 177.400 177.749 -0.349 RESID 28 (I): CA 67.040 67.040 64.588 2.452 RESID 28 (I): CB 37.110 37.110 37.351 -0.241 RESID 28 (I): H 7.900 7.900 7.745 0.155 RESID 29 (K): N 117.110 117.110 118.196 -1.086 RESID 29 (K): HA 3.947 3.947 4.223 -0.276 RESID 29 (K): C 178.900 178.900 177.123 1.777 RESID 29 (K): CA 60.000 60.000 58.264 1.736 RESID 29 (K): CB 32.390 32.390 32.694 -0.304 RESID 29 (K): H 7.850 7.850 7.862 -0.012 RESID 30 (M): N 117.110 117.110 117.825 -0.715 RESID 30 (M): HA 4.320 4.320 4.347 -0.027 RESID 30 (M): C 177.500 177.500 178.056 -0.556 RESID 30 (M): CA 57.650 57.650 58.229 -0.579 RESID 30 (M): CB 32.970 32.970 33.073 -0.103 RESID 30 (M): H 7.450 7.450 7.393 0.057 RESID 31 (A): N 120.480 120.480 121.718 -1.238 RESID 31 (A): HA 4.270 4.270 4.092 0.178 RESID 31 (A): CA 53.545 53.545 55.434 -1.889 RESID 31 (A): CB 19.290 19.290 18.409 0.881 RESID 31 (A): H 8.420 8.420 8.858 -0.438 RESID 32 (R): N 122.170 122.170 115.573 6.597 RESID 32 (R): HA 4.109 4.109 4.022 0.087 RESID 32 (R): C 176.500 176.500 176.536 -0.036 RESID 32 (R): CA 61.170 61.170 58.331 2.839 RESID 32 (R): CB 30.600 30.600 29.856 0.744 RESID 32 (R): H 7.770 7.770 7.859 -0.089 RESID 33 (D): N 116.550 116.550 116.796 -0.246 RESID 33 (D): HA 4.920 4.920 4.783 0.137 RESID 33 (D): C 175.900 175.900 175.442 0.458 RESID 33 (D): CA 54.130 54.130 54.302 -0.172 RESID 33 (D): CB 41.760 41.760 43.055 -1.295 RESID 33 (D): H 8.330 8.330 8.060 0.270 RESID 34 (I): N 120.060 120.060 122.673 -2.613 RESID 34 (I): HA 4.120 4.120 4.100 0.020 RESID 34 (I): C 176.100 176.100 174.698 1.402 RESID 34 (I): CA 61.170 61.170 61.383 -0.213 RESID 34 (I): CB 37.860 37.860 37.422 0.438 RESID 34 (I): H 7.240 7.240 7.292 -0.052 RESID 35 (K): N 131.170 131.170 127.724 3.446 RESID 35 (K): HA 4.700 4.700 4.798 -0.098 RESID 35 (K): C 173.700 173.700 174.526 -0.826 RESID 35 (K): CA 52.970 52.970 54.365 -1.395 RESID 35 (K): CB 32.750 32.750 32.654 0.097 RESID 35 (K): H 8.980 8.980 8.293 0.686 RESID 36 (P): HA 4.510 4.510 4.494 0.016 RESID 36 (P): CA 63.523 63.523 62.113 1.410 RESID 36 (P): CB 32.840 32.840 33.597 -0.757 RESID 37 (I): HA 4.920 4.920 4.194 0.726 RESID 37 (I): C 175.500 175.500 175.237 0.263 RESID 37 (I): CA 60.588 60.588 59.941 0.647 RESID 37 (I): CB 40.630 40.630 39.385 1.245 RESID 38 (V): N 129.000 129.000 129.451 -0.451 RESID 38 (V): HA 5.120 5.120 4.278 0.842 RESID 38 (V): C 175.100 175.100 175.141 -0.041 RESID 38 (V): CA 61.176 61.176 60.997 0.179 RESID 38 (V): CB 34.850 34.850 31.362 3.488 RESID 38 (V): H 9.540 9.540 8.992 0.548 RESID 39 (E): N 128.350 128.350 129.268 -0.918 RESID 39 (E): HA 5.440 5.440 4.608 0.832 RESID 39 (E): C 176.000 176.000 174.720 1.280 RESID 39 (E): CA 54.720 54.720 56.546 -1.826 RESID 39 (E): CB 32.410 32.410 30.903 1.507 RESID 39 (E): H 9.590 9.590 8.285 1.305 RESID 40 (I): N 126.110 126.110 126.802 -0.692 RESID 40 (I): HA 5.050 5.050 5.111 -0.061 RESID 40 (I): C 175.800 175.800 173.189 2.611 RESID 40 (I): CA 61.330 61.330 58.692 2.638 RESID 40 (I): CB 40.160 40.160 41.925 -1.764 RESID 40 (I): H 9.630 9.630 8.655 0.975 RESID 41 (Q): N 128.360 128.360 127.020 1.340 RESID 41 (Q): HA 4.720 4.720 4.856 -0.136 RESID 41 (Q): C 173.900 173.900 173.359 0.541 RESID 41 (Q): CA 54.940 54.940 53.919 1.021 RESID 41 (Q): CB 31.820 31.820 32.123 -0.303 RESID 41 (Q): H 9.270 9.270 8.908 0.362 RESID 42 (Q): N 126.110 126.110 118.668 7.442 RESID 42 (Q): HA 4.380 4.380 4.925 -0.545 RESID 42 (Q): C 174.700 174.700 174.813 -0.113 RESID 42 (Q): CA 54.150 54.150 53.778 0.372 RESID 42 (Q): CB 30.000 30.000 32.002 -2.002 RESID 42 (Q): H 8.250 8.250 8.286 -0.036 RESID 43 (K): N 130.610 130.610 119.759 10.851 RESID 43 (K): HA 4.460 4.460 4.381 0.079 RESID 43 (K): C 176.030 176.030 176.025 0.005 RESID 43 (K): CA 55.306 55.306 56.256 -0.950 RESID 43 (K): CB 33.270 33.270 33.898 -0.628 RESID 43 (K): H 8.820 8.820 8.429 0.391 RESID 44 (G): N 117.110 117.110 116.789 0.321 RESID 44 (G): C 174.300 174.300 174.345 -0.045 RESID 44 (G): CA 47.480 47.480 46.383 1.097 RESID 44 (G): H 8.940 8.940 8.487 0.453 RESID 45 (D): N 127.799 127.799 123.930 3.869 RESID 45 (D): HA 4.870 4.870 5.052 -0.182 RESID 45 (D): C 174.700 174.700 174.635 0.065 RESID 45 (D): CA 54.719 54.719 54.396 0.323 RESID 45 (D): CB 41.270 41.270 43.673 -2.403 RESID 45 (D): H 8.870 8.870 8.330 0.540 RESID 46 (D): N 120.480 120.480 122.400 -1.920 RESID 46 (D): HA 5.230 5.230 5.480 -0.250 RESID 46 (D): C 175.070 175.070 175.035 0.035 RESID 46 (D): CA 54.132 54.132 55.048 -0.916 RESID 46 (D): CB 41.570 41.570 41.794 -0.223 RESID 46 (D): H 8.060 8.060 7.829 0.231 RESID 47 (F): N 122.730 122.730 122.537 0.193 RESID 47 (F): HA 5.090 5.090 4.810 0.280 RESID 47 (F): C 176.400 176.400 174.795 1.605 RESID 47 (F): CA 56.420 56.420 55.369 1.051 RESID 47 (F): CB 44.150 44.150 41.997 2.153 RESID 47 (F): H 9.296 9.296 9.183 0.113 RESID 48 (V): N 121.690 121.690 121.637 0.053 RESID 48 (V): HA 4.500 4.500 4.393 0.107 RESID 48 (V): C 175.700 175.700 174.533 1.167 RESID 48 (V): CA 62.930 62.930 61.173 1.757 RESID 48 (V): CB 34.670 34.670 32.760 1.910 RESID 48 (V): H 8.520 8.520 9.157 -0.637 RESID 49 (V): N 127.200 127.200 129.134 -1.934 RESID 49 (V): HA 5.250 5.250 4.539 0.711 RESID 49 (V): C 175.700 175.700 175.385 0.315 RESID 49 (V): CA 61.180 61.180 61.960 -0.780 RESID 49 (V): CB 34.660 34.660 32.895 1.765 RESID 49 (V): H 9.330 9.330 9.334 -0.004 RESID 50 (T): N 128.500 128.500 126.671 1.829 RESID 50 (T): HA 5.430 5.430 4.881 0.549 RESID 50 (T): C 173.810 173.810 173.499 0.311 RESID 50 (T): CA 61.530 61.530 61.808 -0.278 RESID 50 (T): CB 70.760 70.760 69.306 1.454 RESID 50 (T): H 9.730 9.730 9.458 0.272 RESID 51 (S): N 122.730 122.730 123.874 -1.144 RESID 51 (S): HA 5.430 5.430 4.883 0.547 RESID 51 (S): C 173.800 173.800 173.858 -0.058 RESID 51 (S): CA 57.060 57.060 56.626 0.434 RESID 51 (S): CB 64.550 64.550 63.659 0.891 RESID 51 (S): H 9.190 9.190 8.868 0.322 RESID 52 (K): N 125.550 125.550 128.262 -2.712 RESID 52 (K): HA 5.310 5.310 4.436 0.874 RESID 52 (K): C 175.900 175.900 176.132 -0.232 RESID 52 (K): CA 56.120 56.120 56.226 -0.106 RESID 52 (K): CB 36.130 36.130 33.419 2.711 RESID 52 (K): H 9.490 9.490 8.691 0.799 RESID 53 (T): N 115.980 115.980 115.021 0.959 RESID 53 (T): HA 5.024 5.024 4.754 0.270 RESID 53 (T): C 173.400 173.400 173.392 0.008 RESID 53 (T): CA 59.140 59.140 58.094 1.046 RESID 53 (T): CB 69.300 69.300 70.345 -1.045 RESID 53 (T): H 8.760 8.760 8.000 0.760 RESID 54 (P): HA 4.350 4.350 4.346 0.004 RESID 54 (P): C 177.200 177.200 176.877 0.323 RESID 54 (P): CA 66.458 66.458 64.606 1.852 RESID 54 (P): CB 32.400 32.400 32.070 0.330 RESID 55 (R): N 111.480 111.480 116.448 -4.968 RESID 55 (R): HA 4.510 4.510 4.545 -0.035 RESID 55 (R): C 175.800 175.800 176.240 -0.440 RESID 55 (R): CA 55.893 55.893 56.391 -0.498 RESID 55 (R): CB 32.520 32.520 32.534 -0.014 RESID 55 (R): H 8.010 8.010 7.659 0.351 RESID 56 (Q): N 118.230 118.230 119.153 -0.923 RESID 56 (Q): HA 4.830 4.830 4.509 0.321 RESID 56 (Q): C 174.200 174.200 174.462 -0.262 RESID 56 (Q): CA 55.610 55.610 55.204 0.406 RESID 56 (Q): CB 32.880 32.880 31.824 1.056 RESID 56 (Q): H 7.530 7.530 8.110 -0.580 RESID 57 (T): N 120.480 120.480 122.647 -2.167 RESID 57 (T): HA 5.330 5.330 4.413 0.917 RESID 57 (T): C 174.000 174.000 174.256 -0.256 RESID 57 (T): CA 61.760 61.760 64.432 -2.672 RESID 57 (T): CB 71.500 71.500 69.240 2.260 RESID 57 (T): H 8.610 8.610 8.589 0.021 RESID 58 (V): N 125.200 125.200 126.781 -1.581 RESID 58 (V): HA 4.540 4.540 4.462 0.078 RESID 58 (V): C 174.400 174.400 174.015 0.385 RESID 58 (V): CA 61.170 61.170 59.830 1.340 RESID 58 (V): CB 35.560 35.560 35.664 -0.104 RESID 58 (V): H 8.830 8.830 8.835 -0.005 RESID 59 (T): N 125.500 125.500 121.592 3.908 RESID 59 (T): HA 5.260 5.260 5.123 0.137 RESID 59 (T): C 173.400 173.400 173.508 -0.108 RESID 59 (T): CA 61.980 61.980 61.369 0.611 RESID 59 (T): CB 71.150 71.150 70.594 0.556 RESID 59 (T): H 8.870 8.870 8.278 0.592 RESID 60 (N): N 124.700 124.700 125.738 -1.038 RESID 60 (N): HA 5.270 5.270 5.031 0.239 RESID 60 (N): C 173.300 173.300 173.637 -0.337 RESID 60 (N): CA 53.000 53.000 52.833 0.167 RESID 60 (N): CB 44.700 44.700 42.064 2.636 RESID 60 (N): H 9.180 9.180 9.210 -0.030 RESID 61 (S): N 115.980 115.980 119.494 -3.514 RESID 61 (S): HA 5.430 5.430 5.379 0.051 RESID 61 (S): C 173.300 173.300 173.217 0.083 RESID 61 (S): CA 57.060 57.060 57.234 -0.174 RESID 61 (S): CB 65.590 65.590 65.840 -0.250 RESID 61 (S): H 8.840 8.840 8.685 0.155 RESID 62 (F): N 117.670 117.670 117.800 -0.130 RESID 62 (F): HA 5.020 5.020 5.040 -0.020 RESID 62 (F): C 173.100 173.100 173.633 -0.533 RESID 62 (F): CA 56.590 56.590 56.044 0.546 RESID 62 (F): CB 40.030 40.030 41.212 -1.182 RESID 62 (F): H 8.235 8.235 8.562 -0.327 RESID 63 (T): N 119.920 119.920 116.426 3.494 RESID 63 (T): HA 5.500 5.500 5.086 0.414 RESID 63 (T): C 175.600 175.600 174.474 1.126 RESID 63 (T): CA 61.170 61.170 61.171 -0.001 RESID 63 (T): CB 72.320 72.320 70.677 1.643 RESID 63 (T): H 9.650 9.650 8.678 0.972 RESID 64 (L): N 126.300 126.300 127.791 -1.491 RESID 64 (L): HA 4.430 4.430 3.845 0.585 RESID 64 (L): C 178.000 178.000 178.386 -0.386 RESID 64 (L): CA 56.100 56.100 56.260 -0.160 RESID 64 (L): CB 41.330 41.330 40.879 0.451 RESID 64 (L): H 9.280 9.280 9.053 0.227 RESID 65 (G): N 107.520 107.520 112.501 -4.981 RESID 65 (G): C 173.800 173.800 173.328 0.472 RESID 65 (G): CA 45.780 45.780 44.911 0.869 RESID 65 (G): H 9.110 9.110 9.152 -0.042 RESID 66 (K): N 121.600 121.600 120.370 1.230 RESID 66 (K): HA 4.780 4.780 4.594 0.186 RESID 66 (K): C 175.600 175.600 175.169 0.431 RESID 66 (K): CA 54.100 54.100 54.667 -0.567 RESID 66 (K): CB 34.620 34.620 35.869 -1.249 RESID 66 (K): H 7.910 7.910 7.799 0.111 RESID 67 (E): N 129.400 129.400 122.748 6.652 RESID 67 (E): HA 4.070 4.070 4.170 -0.100 RESID 67 (E): C 175.030 175.030 175.272 -0.242 RESID 67 (E): CA 59.220 59.220 56.414 2.806 RESID 67 (E): CB 30.400 30.400 30.228 0.172 RESID 67 (E): H 8.940 8.940 8.709 0.231 RESID 68 (A): N 130.940 130.940 129.154 1.786 RESID 68 (A): HA 4.900 4.900 4.645 0.255 RESID 68 (A): C 176.000 176.000 175.450 0.550 RESID 68 (A): CA 51.000 51.000 50.875 0.125 RESID 68 (A): CB 22.440 22.440 22.127 0.313 RESID 68 (A): H 8.660 8.660 7.862 0.798 RESID 69 (D): N 120.500 120.500 123.527 -3.027 RESID 69 (D): HA 5.000 5.000 4.762 0.238 RESID 69 (D): C 174.400 174.400 176.001 -1.601 RESID 69 (D): CA 54.670 54.670 53.977 0.693 RESID 69 (D): CB 41.930 41.930 40.953 0.977 RESID 69 (D): H 8.330 8.330 8.657 -0.327 RESID 70 (I): N 125.540 125.540 122.424 3.116 RESID 70 (I): HA 4.510 4.510 4.693 -0.183 RESID 70 (I): C 175.300 175.300 174.310 0.990 RESID 70 (I): CA 57.690 57.690 59.166 -1.476 RESID 70 (I): CB 40.040 40.040 41.216 -1.176 RESID 70 (I): H 8.850 8.850 8.106 0.744 RESID 71 (T): N 123.860 123.860 115.711 8.149 RESID 71 (T): HA 5.240 5.240 4.941 0.298 RESID 71 (T): C 174.600 174.600 174.230 0.370 RESID 71 (T): CA 61.610 61.610 61.554 0.056 RESID 71 (T): CB 70.370 70.370 71.048 -0.678 RESID 71 (T): H 9.460 9.460 8.402 1.058 RESID 72 (T): N 115.980 115.980 118.957 -2.977 RESID 72 (T): HA 4.550 4.550 4.495 0.055 RESID 72 (T): C 177.300 177.300 177.125 0.175 RESID 72 (T): CA 60.550 60.550 60.469 0.081 RESID 72 (T): CB 70.710 70.710 70.207 0.503 RESID 72 (T): H 8.700 8.700 8.445 0.255 RESID 73 (M): N 119.830 119.830 122.750 -2.920 RESID 73 (M): HA 4.110 4.110 4.493 -0.383 RESID 73 (M): C 176.200 176.200 176.105 0.095 RESID 73 (M): CA 58.900 58.900 57.291 1.609 RESID 73 (M): CB 34.760 34.760 31.195 3.565 RESID 73 (M): H 10.360 10.360 8.635 1.725 RESID 74 (D): N 112.220 112.220 120.256 -8.036 RESID 74 (D): HA 4.800 4.800 4.583 0.217 RESID 74 (D): C 175.600 175.600 177.093 -1.493 RESID 74 (D): CA 52.630 52.630 54.187 -1.557 RESID 74 (D): CB 38.870 38.870 41.448 -2.578 RESID 74 (D): H 8.680 8.680 7.752 0.928 RESID 75 (G): N 108.040 108.040 106.746 1.294 RESID 75 (G): C 175.000 175.000 173.867 1.133 RESID 75 (G): CA 46.400 46.400 45.054 1.346 RESID 75 (G): H 7.600 7.600 7.576 0.024 RESID 76 (K): N 120.500 120.500 120.586 -0.086 RESID 76 (K): HA 4.440 4.440 4.464 -0.024 RESID 76 (K): C 175.400 175.400 175.253 0.147 RESID 76 (K): CA 55.240 55.240 54.854 0.386 RESID 76 (K): CB 33.500 33.500 33.744 -0.244 RESID 76 (K): H 8.260 8.260 7.730 0.530 RESID 77 (K): N 119.300 119.300 125.709 -6.409 RESID 77 (K): HA 5.370 5.370 4.547 0.823 RESID 77 (K): C 176.100 176.100 175.694 0.406 RESID 77 (K): CA 54.360 54.360 55.987 -1.627 RESID 77 (K): CB 32.840 32.840 32.623 0.217 RESID 77 (K): H 8.130 8.130 8.522 -0.392 RESID 78 (L): N 123.860 123.860 126.558 -2.698 RESID 78 (L): HA 4.910 4.910 4.731 0.179 RESID 78 (L): C 175.600 175.600 174.726 0.874 RESID 78 (L): CA 53.170 53.170 53.670 -0.500 RESID 78 (L): CB 45.780 45.780 46.355 -0.575 RESID 78 (L): H 9.028 9.028 8.288 0.740 RESID 79 (K): N 119.280 119.280 121.266 -1.986 RESID 79 (K): HA 5.615 5.615 5.227 0.388 RESID 79 (K): C 176.600 176.600 175.929 0.671 RESID 79 (K): CA 55.000 55.000 55.134 -0.134 RESID 79 (K): CB 36.850 36.850 32.922 3.928 RESID 79 (K): H 8.240 8.240 8.411 -0.171 RESID 80 (C): N 115.980 115.980 125.557 -9.577 RESID 80 (C): HA 4.700 4.700 4.722 -0.022 RESID 80 (C): C 173.500 173.500 174.340 -0.840 RESID 80 (C): CA 56.500 56.500 58.205 -1.705 RESID 80 (C): CB 45.700 45.700 28.080 17.620 RESID 80 (C): H 8.306 8.306 8.601 -0.295 RESID 81 (T): N 122.000 122.000 127.020 -5.020 RESID 81 (T): HA 4.303 4.303 4.494 -0.191 RESID 81 (T): C 173.100 173.100 173.916 -0.816 RESID 81 (T): CA 62.460 62.460 62.295 0.165 RESID 81 (T): CB 68.200 68.200 68.611 -0.411 RESID 81 (T): H 8.840 8.840 8.658 0.182 RESID 82 (V): N 132.160 132.160 126.620 5.540 RESID 82 (V): HA 4.449 4.449 4.859 -0.410 RESID 82 (V): C 175.100 175.100 175.186 -0.086 RESID 82 (V): CA 61.760 61.760 61.063 0.697 RESID 82 (V): CB 31.200 31.200 32.541 -1.341 RESID 82 (V): H 9.520 9.520 7.800 1.720 RESID 83 (H): N 123.860 123.860 120.565 3.295 RESID 83 (H): HA 5.009 5.009 4.782 0.227 RESID 83 (H): C 173.500 173.500 173.264 0.236 RESID 83 (H): CA 55.300 55.300 54.136 1.164 RESID 83 (H): CB 33.400 33.400 32.607 0.793 RESID 83 (H): H 8.740 8.740 8.418 0.322 RESID 84 (L): N 121.600 121.600 124.784 -3.184 RESID 84 (L): HA 5.420 5.420 5.124 0.296 RESID 84 (L): C 176.500 176.500 175.503 0.997 RESID 84 (L): CA 53.790 53.790 54.642 -0.852 RESID 84 (L): CB 44.740 44.740 43.071 1.669 RESID 84 (L): H 8.850 8.850 8.524 0.326 RESID 85 (A): N 128.800 128.800 130.604 -1.804 RESID 85 (A): HA 4.750 4.750 4.664 0.086 RESID 85 (A): C 177.000 177.000 176.694 0.306 RESID 85 (A): CA 51.480 51.480 51.247 0.233 RESID 85 (A): CB 20.910 20.910 20.920 -0.010 RESID 85 (A): H 9.230 9.230 8.859 0.371 RESID 86 (N): HA 4.430 4.430 4.355 0.075 RESID 86 (N): C 175.400 175.400 175.341 0.059 RESID 86 (N): CA 54.140 54.140 54.037 0.103 RESID 86 (N): CB 37.550 37.550 37.814 -0.264 RESID 87 (G): N 103.430 103.430 101.213 2.217 RESID 87 (G): C 173.800 173.800 174.135 -0.335 RESID 87 (G): CA 45.670 45.670 45.279 0.391 RESID 87 (G): H 8.620 8.620 8.557 0.063 RESID 88 (K): N 120.490 120.490 119.175 1.315 RESID 88 (K): HA 5.120 5.120 5.338 -0.218 RESID 88 (K): C 175.500 175.500 174.572 0.928 RESID 88 (K): CA 55.140 55.140 54.564 0.576 RESID 88 (K): CB 34.610 34.610 34.519 0.091 RESID 88 (K): H 7.880 7.880 7.680 0.200 RESID 89 (L): N 124.420 124.420 122.371 2.049 RESID 89 (L): HA 4.730 4.730 4.573 0.157 RESID 89 (L): C 176.700 176.700 174.673 2.027 RESID 89 (L): CA 54.500 54.500 53.240 1.260 RESID 89 (L): CB 44.150 44.150 43.652 0.498 RESID 89 (L): H 8.780 8.780 8.738 0.042 RESID 90 (V): N 122.500 122.500 124.185 -1.685 RESID 90 (V): HA 5.420 5.420 4.366 1.054 RESID 90 (V): C 175.200 175.200 174.063 1.137 RESID 90 (V): CA 60.350 60.350 60.612 -0.262 RESID 90 (V): CB 35.930 35.930 33.899 2.031 RESID 90 (V): H 9.050 9.050 8.584 0.466 RESID 91 (C): N 123.100 123.100 127.979 -4.879 RESID 91 (C): HA 5.370 5.370 4.946 0.424 RESID 91 (C): C 172.700 172.700 173.997 -1.297 RESID 91 (C): CA 55.230 55.230 57.685 -2.455 RESID 91 (C): CB 42.970 42.970 26.844 16.126 RESID 91 (C): H 8.820 8.820 8.828 -0.008 RESID 92 (K): N 128.900 128.900 126.510 2.390 RESID 92 (K): HA 5.000 5.000 4.505 0.495 RESID 92 (K): C 174.270 174.270 175.716 -1.446 RESID 92 (K): CA 55.360 55.360 56.069 -0.709 RESID 92 (K): CB 35.960 35.960 34.132 1.828 RESID 92 (K): H 9.450 9.450 8.453 0.997 RESID 93 (S): N 119.300 119.300 120.498 -1.198 RESID 93 (S): HA 4.710 4.710 4.768 -0.058 RESID 93 (S): C 174.200 174.200 174.922 -0.722 RESID 93 (S): CA 55.430 55.430 57.423 -1.993 RESID 93 (S): CB 66.460 66.460 64.482 1.978 RESID 93 (S): H 8.620 8.620 8.788 -0.168 RESID 94 (E): N 119.900 119.900 121.307 -1.407 RESID 94 (E): HA 4.090 4.090 4.318 -0.228 RESID 94 (E): C 177.600 177.600 176.607 0.993 RESID 94 (E): CA 59.440 59.440 58.010 1.430 RESID 94 (E): CB 29.360 29.360 30.047 -0.687 RESID 94 (E): H 8.670 8.670 8.615 0.055 RESID 95 (K): N 113.500 113.500 117.178 -3.678 RESID 95 (K): HA 4.430 4.430 4.157 0.273 RESID 95 (K): C 175.980 175.980 174.936 1.044 RESID 95 (K): CA 56.180 56.180 55.540 0.640 RESID 95 (K): CB 35.220 35.220 32.900 2.320 RESID 95 (K): H 8.300 8.300 7.869 0.431 RESID 96 (F): N 113.270 113.270 117.487 -4.217 RESID 96 (F): HA 5.860 5.860 4.453 1.407 RESID 96 (F): C 173.900 173.900 173.711 0.189 RESID 96 (F): CA 55.890 55.890 56.209 -0.320 RESID 96 (F): CB 43.560 43.560 41.645 1.915 RESID 96 (F): H 7.000 7.000 7.277 -0.277 RESID 97 (S): N 112.050 112.050 113.944 -1.894 RESID 97 (S): HA 5.220 5.220 4.828 0.392 RESID 97 (S): C 172.560 172.560 172.400 0.160 RESID 97 (S): CA 57.870 57.870 58.258 -0.389 RESID 97 (S): CB 65.990 65.990 64.894 1.096 RESID 97 (S): H 8.790 8.790 8.796 -0.006 RESID 98 (H): N 126.300 126.300 125.372 0.928 RESID 98 (H): HA 5.190 5.190 4.965 0.225 RESID 98 (H): C 174.500 174.500 173.356 1.144 RESID 98 (H): CA 56.260 56.260 54.528 1.732 RESID 98 (H): CB 36.270 36.270 32.847 3.423 RESID 98 (H): H 9.190 9.190 8.927 0.263 RESID 99 (E): N 126.670 126.670 128.277 -1.607 RESID 99 (E): HA 5.390 5.390 4.782 0.608 RESID 99 (E): C 175.400 175.400 175.090 0.310 RESID 99 (E): CA 55.000 55.000 55.187 -0.187 RESID 99 (E): CB 34.000 34.000 32.484 1.516 RESID 99 (E): H 8.350 8.350 8.448 -0.098 RESID 101 (E): N 125.500 125.500 125.605 -0.105 RESID 101 (E): HA 5.160 5.160 4.819 0.341 RESID 101 (E): CA 54.090 54.090 54.291 -0.201 RESID 101 (E): CB 34.800 34.800 33.566 1.234 RESID 101 (E): H 8.900 8.900 9.022 -0.122 RESID 102 (V): N 124.420 124.420 124.989 -0.569 RESID 102 (V): HA 4.630 4.630 4.194 0.436 RESID 102 (V): C 175.200 175.200 175.044 0.156 RESID 102 (V): CA 61.380 61.380 61.437 -0.057 RESID 102 (V): CB 34.100 34.100 32.667 1.433 RESID 102 (V): H 8.790 8.790 8.428 0.362 RESID 103 (K): N 129.480 129.480 129.136 0.344 RESID 103 (K): HA 4.570 4.570 4.593 -0.023 RESID 103 (K): C 176.500 176.500 176.614 -0.114 RESID 103 (K): CA 55.340 55.340 53.887 1.453 RESID 103 (K): CB 33.760 33.760 32.859 0.901 RESID 103 (K): H 8.950 8.950 8.841 0.109 RESID 104 (G): N 116.700 116.700 117.015 -0.315 RESID 104 (G): C 174.500 174.500 173.962 0.538 RESID 104 (G): CA 47.680 47.680 47.193 0.487 RESID 104 (G): H 9.140 9.140 8.797 0.343 RESID 105 (N): N 125.540 125.540 122.923 2.617 RESID 105 (N): HA 5.000 5.000 4.963 0.037 RESID 105 (N): CA 53.130 53.130 52.829 0.301 RESID 105 (N): CB 39.060 39.060 39.945 -0.885 RESID 105 (N): H 9.030 9.030 8.288 0.742 RESID 106 (E): N 120.480 120.480 121.221 -0.741 RESID 106 (E): HA 5.550 5.550 5.081 0.469 RESID 106 (E): CA 55.550 55.550 55.286 0.264 RESID 106 (E): CB 33.160 33.160 31.998 1.162 RESID 106 (E): H 8.100 8.100 8.121 -0.021 RESID 107 (M): N 124.080 124.080 126.007 -1.927 RESID 107 (M): HA 5.120 5.120 5.309 -0.189 RESID 107 (M): CA 53.700 53.700 53.633 0.067 RESID 107 (M): CB 36.800 36.800 35.509 1.291 RESID 107 (M): H 8.930 8.930 8.832 0.098 RESID 108 (V): N 126.820 126.820 120.705 6.115 RESID 108 (V): HA 5.250 5.250 4.986 0.264 RESID 108 (V): CA 61.340 61.340 59.678 1.662 RESID 108 (V): CB 34.900 34.900 34.489 0.411 RESID 108 (V): H 9.017 9.017 9.030 -0.013 RESID 109 (E): N 128.300 128.300 125.213 3.087 RESID 109 (E): HA 5.040 5.040 5.340 -0.300 RESID 109 (E): C 174.410 174.410 175.471 -1.061 RESID 109 (E): CA 54.440 54.440 54.555 -0.115 RESID 109 (E): CB 34.760 34.760 34.212 0.548 RESID 109 (E): H 9.100 9.100 9.132 -0.032 RESID 110 (T): N 120.760 120.760 119.873 0.887 RESID 110 (T): HA 4.850 4.850 4.801 0.049 RESID 110 (T): C 174.900 174.900 173.764 1.136 RESID 110 (T): CA 61.980 61.980 62.018 -0.038 RESID 110 (T): CB 69.520 69.520 69.067 0.453 RESID 110 (T): H 8.876 8.876 8.426 0.450 RESID 111 (I): N 131.030 131.030 127.375 3.655 RESID 111 (I): HA 5.240 5.240 4.768 0.472 RESID 111 (I): C 174.600 174.600 174.918 -0.318 RESID 111 (I): CA 60.310 60.310 59.369 0.941 RESID 111 (I): CB 41.220 41.220 40.658 0.562 RESID 111 (I): H 9.490 9.490 8.420 1.070 RESID 112 (T): N 122.800 122.800 118.382 4.418 RESID 112 (T): HA 5.960 5.960 5.000 0.960 RESID 112 (T): C 174.370 174.370 173.290 1.080 RESID 112 (T): CA 61.180 61.180 61.934 -0.754 RESID 112 (T): CB 71.250 71.250 70.614 0.636 RESID 112 (T): H 9.490 9.490 8.175 1.315 RESID 113 (F): N 124.980 124.980 124.460 0.520 RESID 113 (F): HA 4.820 4.820 4.529 0.291 RESID 113 (F): C 175.700 175.700 175.893 -0.193 RESID 113 (F): CA 58.800 58.800 57.557 1.243 RESID 113 (F): CB 43.480 43.480 42.709 0.770 RESID 113 (F): H 9.000 9.000 8.256 0.744 RESID 114 (G): N 116.550 116.550 110.779 5.771 RESID 114 (G): C 175.300 175.300 174.712 0.588 RESID 114 (G): CA 46.840 46.840 45.834 1.006 RESID 114 (G): H 8.410 8.410 9.058 -0.648 RESID 115 (G): N 105.640 105.640 106.366 -0.726 RESID 115 (G): C 174.200 174.200 173.889 0.311 RESID 115 (G): CA 44.890 44.890 44.919 -0.029 RESID 115 (G): H 8.560 8.560 8.157 0.403 RESID 116 (V): N 123.600 123.600 121.387 2.213 RESID 116 (V): HA 4.310 4.310 4.341 -0.031 RESID 116 (V): C 174.640 174.640 175.207 -0.567 RESID 116 (V): CA 62.250 62.250 60.405 1.845 RESID 116 (V): CB 34.170 34.170 33.138 1.032 RESID 116 (V): H 8.164 8.164 7.729 0.435 RESID 117 (T): N 123.270 123.270 123.273 -0.003 RESID 117 (T): HA 5.250 5.250 4.543 0.707 RESID 117 (T): C 173.800 173.800 173.558 0.242 RESID 117 (T): CA 61.900 61.900 61.914 -0.014 RESID 117 (T): CB 70.450 70.450 68.342 2.108 RESID 117 (T): H 8.770 8.770 8.522 0.248 RESID 118 (L): N 132.800 132.800 130.415 2.385 RESID 118 (L): HA 4.880 4.880 4.814 0.066 RESID 118 (L): C 175.200 175.200 174.587 0.613 RESID 118 (L): CA 53.570 53.570 53.577 -0.007 RESID 118 (L): CB 44.730 44.730 42.795 1.935 RESID 118 (L): H 9.700 9.700 7.748 1.952 RESID 119 (I): N 124.980 124.980 128.918 -3.938 RESID 119 (I): HA 5.240 5.240 4.527 0.713 RESID 119 (I): C 175.900 175.900 175.193 0.707 RESID 119 (I): CA 59.340 59.340 60.574 -1.234 RESID 119 (I): CB 39.550 39.550 38.187 1.363 RESID 119 (I): H 7.800 7.800 8.101 -0.301 RESID 120 (R): N 126.110 126.110 127.751 -1.641 RESID 120 (R): HA 5.040 5.040 5.461 -0.421 RESID 120 (R): C 175.300 175.300 174.918 0.382 RESID 120 (R): CA 54.990 54.990 54.316 0.674 RESID 120 (R): CB 34.760 34.760 33.821 0.939 RESID 120 (R): H 9.400 9.400 9.029 0.371 RESID 121 (R): N 126.600 126.600 123.870 2.730 RESID 121 (R): HA 5.350 5.350 4.649 0.701 RESID 121 (R): C 175.020 175.020 174.346 0.674 RESID 121 (R): CA 55.250 55.250 55.547 -0.297 RESID 121 (R): CB 31.830 31.830 32.950 -1.120 RESID 121 (R): H 9.110 9.110 8.903 0.207 RESID 122 (S): N 118.200 118.200 117.939 0.261 RESID 122 (S): HA 5.730 5.730 5.365 0.365 RESID 122 (S): C 173.010 173.010 173.029 -0.019 RESID 122 (S): CA 58.100 58.100 56.001 2.099 RESID 122 (S): CB 66.850 66.850 66.421 0.429 RESID 122 (S): H 9.290 9.290 9.129 0.161 RESID 123 (K): N 120.480 120.480 120.751 -0.271 RESID 123 (K): HA 5.780 5.780 5.423 0.357 RESID 123 (K): C 175.600 175.600 175.477 0.123 RESID 123 (K): CA 54.130 54.130 54.818 -0.688 RESID 123 (K): CB 36.330 36.330 36.226 0.104 RESID 123 (K): H 8.650 8.650 8.983 -0.333 RESID 124 (R): N 124.980 124.980 123.929 1.051 RESID 124 (R): HA 3.940 3.940 4.927 -0.987 RESID 124 (R): C 176.500 176.500 176.088 0.412 RESID 124 (R): CA 56.900 56.900 56.320 0.580 RESID 124 (R): CB 30.380 30.380 31.211 -0.831 RESID 124 (R): H 8.200 8.200 8.952 -0.752 N HA C CA CB H RESID 3 (S): -3.956 -0.010 -0.063 1.030 1.859 -0.114 RESID 4 (G): -1.614 ----- 0.147 -1.419 ----- 0.425 RESID 5 (T): 3.961 -0.018 0.262 2.283 -0.841 0.641 RESID 6 (W): 1.936 -0.177 ----- -0.320 0.542 0.701 RESID 7 (Q): ----- 0.060 0.607 1.159 2.084 ----- RESID 8 (V): 3.006 0.296 ----- -0.073 0.046 -0.591 RESID 9 (Y): 2.846 0.289 0.679 0.328 1.656 0.723 RESID 10 (A): 3.655 -0.024 0.432 -0.834 0.404 0.234 RESID 11 (Q): -2.686 0.258 -0.679 -0.094 1.638 0.188 RESID 12 (E): -1.830 0.114 -0.655 0.134 1.099 -0.012 RESID 13 (N): -1.682 0.414 -0.406 -0.762 0.446 0.048 RESID 14 (Y): -2.025 0.180 -0.250 -2.151 0.762 0.319 RESID 15 (E): 1.968 -0.393 -0.192 1.472 0.414 -0.173 RESID 16 (E): 0.430 -0.343 0.127 2.092 -0.583 0.534 RESID 17 (F): 2.437 -0.241 -0.781 2.747 1.601 0.481 RESID 18 (L): -1.368 0.284 0.175 0.492 0.107 0.221 RESID 19 (K): 1.150 -0.037 1.853 0.557 0.126 0.290 RESID 20 (A): 5.771 -0.153 0.545 1.926 -1.464 0.612 RESID 21 (L): -0.464 -0.671 0.139 1.698 1.125 0.308 RESID 22 (A): -0.118 0.048 0.239 -0.160 -0.738 0.513 RESID 23 (L): -0.802 -0.006 -0.637 1.730 -0.838 -0.393 RESID 24 (P): ----- -0.019 0.073 0.406 0.006 ----- RESID 25 (E): -1.193 0.000 0.009 0.487 0.205 -0.085 RESID 26 (D): -1.479 -0.060 -0.820 0.353 -0.388 0.666 RESID 27 (L): 0.778 0.137 -0.379 0.493 -0.010 -0.264 RESID 28 (I): 2.412 -0.351 -0.349 2.452 -0.241 0.155 RESID 29 (K): -1.086 -0.276 1.777 1.736 -0.304 -0.012 RESID 30 (M): -0.715 -0.027 -0.556 -0.579 -0.103 0.057 RESID 31 (A): -1.238 0.178 ----- -1.889 0.881 -0.438 RESID 32 (R): 6.597 0.087 -0.036 2.839 0.744 -0.089 RESID 33 (D): -0.246 0.137 0.458 -0.172 -1.295 0.270 RESID 34 (I): -2.613 0.020 1.402 -0.213 0.438 -0.052 RESID 35 (K): 3.446 -0.098 -0.826 -1.395 0.097 0.686 RESID 36 (P): ----- 0.016 ----- 1.410 -0.757 ----- RESID 37 (I): ----- 0.726 0.263 0.647 1.245 ----- RESID 38 (V): -0.451 0.842 -0.041 0.179 3.488 0.548 RESID 39 (E): -0.918 0.832 1.280 -1.826 1.507 1.305 RESID 40 (I): -0.692 -0.061 2.611 2.638 -1.764 0.975 RESID 41 (Q): 1.340 -0.136 0.541 1.021 -0.303 0.362 RESID 42 (Q): 7.442 -0.545 -0.113 0.372 -2.002 -0.036 RESID 43 (K): 10.851 0.079 0.005 -0.950 -0.628 0.391 RESID 44 (G): 0.321 ----- -0.045 1.097 ----- 0.453 RESID 45 (D): 3.869 -0.182 0.065 0.323 -2.403 0.540 RESID 46 (D): -1.920 -0.250 0.035 -0.916 -0.223 0.231 RESID 47 (F): 0.193 0.280 1.605 1.051 2.153 0.113 RESID 48 (V): 0.053 0.107 1.167 1.757 1.910 -0.637 RESID 49 (V): -1.934 0.711 0.315 -0.780 1.765 -0.004 RESID 50 (T): 1.829 0.549 0.311 -0.278 1.454 0.272 RESID 51 (S): -1.144 0.547 -0.058 0.434 0.891 0.322 RESID 52 (K): -2.712 0.874 -0.232 -0.106 2.711 0.799 RESID 53 (T): 0.959 0.270 0.008 1.046 -1.045 0.760 RESID 54 (P): ----- 0.004 0.323 1.852 0.330 ----- RESID 55 (R): -4.968 -0.035 -0.440 -0.498 -0.014 0.351 RESID 56 (Q): -0.923 0.321 -0.262 0.406 1.056 -0.580 RESID 57 (T): -2.167 0.917 -0.256 -2.672 2.260 0.021 RESID 58 (V): -1.581 0.078 0.385 1.340 -0.104 -0.005 RESID 59 (T): 3.908 0.137 -0.108 0.611 0.556 0.592 RESID 60 (N): -1.038 0.239 -0.337 0.167 2.636 -0.030 RESID 61 (S): -3.514 0.051 0.083 -0.174 -0.250 0.155 RESID 62 (F): -0.130 -0.020 -0.533 0.546 -1.182 -0.327 RESID 63 (T): 3.494 0.414 1.126 -0.001 1.643 0.972 RESID 64 (L): -1.491 0.585 -0.386 -0.160 0.451 0.227 RESID 65 (G): -4.981 ----- 0.472 0.869 ----- -0.042 RESID 66 (K): 1.230 0.186 0.431 -0.567 -1.249 0.111 RESID 67 (E): 6.652 -0.100 -0.242 2.806 0.172 0.231 RESID 68 (A): 1.786 0.255 0.550 0.125 0.313 0.798 RESID 69 (D): -3.027 0.238 -1.601 0.693 0.977 -0.327 RESID 70 (I): 3.116 -0.183 0.990 -1.476 -1.176 0.744 RESID 71 (T): 8.149 0.298 0.370 0.056 -0.678 1.058 RESID 72 (T): -2.977 0.055 0.175 0.081 0.503 0.255 RESID 73 (M): -2.920 -0.383 0.095 1.609 3.565 1.725 RESID 74 (D): -8.036 0.217 -1.493 -1.557 -2.578 0.928 RESID 75 (G): 1.294 ----- 1.133 1.346 ----- 0.024 RESID 76 (K): -0.086 -0.024 0.147 0.386 -0.244 0.530 RESID 77 (K): -6.409 0.823 0.406 -1.627 0.217 -0.392 RESID 78 (L): -2.698 0.179 0.874 -0.500 -0.575 0.740 RESID 79 (K): -1.986 0.388 0.671 -0.134 3.928 -0.171 RESID 80 (C): -9.577 -0.022 -0.840 -1.705 17.620 -0.295 RESID 81 (T): -5.020 -0.191 -0.816 0.165 -0.411 0.182 RESID 82 (V): 5.540 -0.410 -0.086 0.697 -1.341 1.720 RESID 83 (H): 3.295 0.227 0.236 1.164 0.793 0.322 RESID 84 (L): -3.184 0.296 0.997 -0.852 1.669 0.326 RESID 85 (A): -1.804 0.086 0.306 0.233 -0.010 0.371 RESID 86 (N): ----- 0.075 0.059 0.103 -0.264 ----- RESID 87 (G): 2.217 ----- -0.335 0.391 ----- 0.063 RESID 88 (K): 1.315 -0.218 0.928 0.576 0.091 0.200 RESID 89 (L): 2.049 0.157 2.027 1.260 0.498 0.042 RESID 90 (V): -1.685 1.054 1.137 -0.262 2.031 0.466 RESID 91 (C): -4.879 0.424 -1.297 -2.455 16.126 -0.008 RESID 92 (K): 2.390 0.495 -1.446 -0.709 1.828 0.997 RESID 93 (S): -1.198 -0.058 -0.722 -1.993 1.978 -0.168 RESID 94 (E): -1.407 -0.228 0.993 1.430 -0.687 0.055 RESID 95 (K): -3.678 0.273 1.044 0.640 2.320 0.431 RESID 96 (F): -4.217 1.407 0.189 -0.320 1.915 -0.277 RESID 97 (S): -1.894 0.392 0.160 -0.389 1.096 -0.006 RESID 98 (H): 0.928 0.225 1.144 1.732 3.423 0.263 RESID 99 (E): -1.607 0.608 0.310 -0.187 1.516 -0.098 RESID 101 (E): -0.105 0.341 ----- -0.201 1.234 -0.122 RESID 102 (V): -0.569 0.436 0.156 -0.057 1.433 0.362 RESID 103 (K): 0.344 -0.023 -0.114 1.453 0.901 0.109 RESID 104 (G): -0.315 ----- 0.538 0.487 ----- 0.343 RESID 105 (N): 2.617 0.037 ----- 0.301 -0.885 0.742 RESID 106 (E): -0.741 0.469 ----- 0.264 1.162 -0.021 RESID 107 (M): -1.927 -0.189 ----- 0.067 1.291 0.098 RESID 108 (V): 6.115 0.264 ----- 1.662 0.411 -0.013 RESID 109 (E): 3.087 -0.300 -1.061 -0.115 0.548 -0.032 RESID 110 (T): 0.887 0.049 1.136 -0.038 0.453 0.450 RESID 111 (I): 3.655 0.472 -0.318 0.941 0.562 1.070 RESID 112 (T): 4.418 0.960 1.080 -0.754 0.636 1.315 RESID 113 (F): 0.520 0.291 -0.193 1.243 0.770 0.744 RESID 114 (G): 5.771 ----- 0.588 1.006 ----- -0.648 RESID 115 (G): -0.726 ----- 0.311 -0.029 ----- 0.403 RESID 116 (V): 2.213 -0.031 -0.567 1.845 1.032 0.435 RESID 117 (T): -0.003 0.707 0.242 -0.014 2.108 0.248 RESID 118 (L): 2.385 0.066 0.613 -0.007 1.935 1.952 RESID 119 (I): -3.938 0.713 0.707 -1.234 1.363 -0.301 RESID 120 (R): -1.641 -0.421 0.382 0.674 0.939 0.371 RESID 121 (R): 2.730 0.701 0.674 -0.297 -1.120 0.207 RESID 122 (S): 0.261 0.365 -0.019 2.099 0.429 0.161 RESID 123 (K): -0.271 0.357 0.123 -0.688 0.104 -0.333 RESID 124 (R): 1.051 -0.987 0.412 0.580 -0.831 -0.752 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 115 Average Difference: -0.143 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 129 Average Difference: -0.162 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 113 Average Difference: -0.190 +/- 0.723 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 122 Average Difference: -0.313 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 2.608 ppm Count: 114 Average Difference: -0.820 +/- 2.487 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 115 Average Difference: -0.271 +/- 0.483 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.846 -0.386 RESID 2 (F): C 175.900 175.900 176.696 -0.796 RESID 2 (F): CA 61.170 61.170 58.625 2.545 RESID 2 (F): CB 40.690 40.690 40.055 0.635 RESID 3 (S): N 111.380 111.380 115.372 -3.992 RESID 3 (S): HA 4.420 4.420 4.281 0.139 RESID 3 (S): C 174.700 174.700 174.755 -0.055 RESID 3 (S): CA 60.000 60.000 59.890 0.110 RESID 3 (S): CB 64.140 64.140 62.459 1.681 RESID 3 (S): H 7.968 7.968 7.853 0.115 RESID 4 (G): N 111.480 111.480 114.976 -3.496 RESID 4 (G): C 171.800 171.800 171.528 0.272 RESID 4 (G): CA 44.150 44.150 45.368 -1.218 RESID 4 (G): H 9.080 9.080 8.501 0.579 RESID 5 (T): N 117.770 117.770 112.391 5.379 RESID 5 (T): HA 4.980 4.980 5.111 -0.131 RESID 5 (T): C 173.190 173.190 173.491 -0.301 RESID 5 (T): CA 62.930 62.930 59.856 3.074 RESID 5 (T): CB 69.310 69.310 70.730 -1.420 RESID 5 (T): H 8.270 8.270 7.810 0.460 RESID 6 (W): N 127.500 127.500 126.430 1.070 RESID 6 (W): HA 5.130 5.130 5.199 -0.069 RESID 6 (W): CA 55.300 55.300 55.605 -0.305 RESID 6 (W): CB 32.290 32.290 31.398 0.892 RESID 6 (W): H 9.560 9.560 9.005 0.555 RESID 7 (Q): HA 4.970 4.970 4.732 0.237 RESID 7 (Q): C 175.900 175.900 174.967 0.933 RESID 7 (Q): CA 54.720 54.720 55.103 -0.383 RESID 7 (Q): CB 32.400 32.400 30.890 1.510 RESID 8 (V): N 131.400 131.400 129.765 1.635 RESID 8 (V): HA 4.450 4.450 4.774 -0.324 RESID 8 (V): CA 63.500 63.500 62.876 0.624 RESID 8 (V): CB 32.300 32.300 32.606 -0.306 RESID 8 (V): H 8.270 8.270 8.494 -0.224 RESID 9 (Y): N 123.300 123.300 123.453 -0.153 RESID 9 (Y): HA 5.140 5.140 4.865 0.275 RESID 9 (Y): C 174.600 174.600 173.395 1.205 RESID 9 (Y): CA 56.600 56.600 56.070 0.530 RESID 9 (Y): CB 40.880 40.880 40.746 0.134 RESID 9 (Y): H 9.570 9.570 9.092 0.478 RESID 10 (A): N 125.800 125.800 125.000 0.800 RESID 10 (A): HA 4.680 4.680 4.429 0.251 RESID 10 (A): C 175.200 175.200 175.513 -0.313 RESID 10 (A): CA 51.780 51.780 52.091 -0.311 RESID 10 (A): CB 22.070 22.070 21.143 0.927 RESID 10 (A): H 7.330 7.330 8.095 -0.765 RESID 11 (Q): N 118.300 118.300 120.403 -2.103 RESID 11 (Q): HA 5.370 5.370 4.596 0.774 RESID 11 (Q): C 174.700 174.700 175.615 -0.915 RESID 11 (Q): CA 54.460 54.460 55.451 -0.991 RESID 11 (Q): CB 32.870 32.870 28.634 4.236 RESID 11 (Q): H 8.700 8.700 8.708 -0.008 RESID 12 (E): N 123.800 123.800 119.822 3.978 RESID 12 (E): HA 4.600 4.600 4.541 0.059 RESID 12 (E): C 175.700 175.700 177.145 -1.445 RESID 12 (E): CA 55.300 55.300 54.702 0.598 RESID 12 (E): CB 31.760 31.760 30.338 1.422 RESID 12 (E): H 9.130 9.130 8.331 0.799 RESID 13 (N): N 117.550 117.550 119.214 -1.664 RESID 13 (N): HA 4.790 4.790 4.661 0.129 RESID 13 (N): C 175.600 175.600 175.214 0.386 RESID 13 (N): CA 54.100 54.100 53.115 0.985 RESID 13 (N): CB 37.100 37.100 36.508 0.592 RESID 13 (N): H 9.130 9.130 8.850 0.280 RESID 14 (Y): N 118.280 118.280 123.424 -5.144 RESID 14 (Y): HA 4.360 4.360 4.276 0.084 RESID 14 (Y): C 176.500 176.500 176.645 -0.145 RESID 14 (Y): CA 60.590 60.590 62.457 -1.867 RESID 14 (Y): CB 39.450 39.450 39.555 -0.105 RESID 14 (Y): H 7.900 7.900 8.561 -0.661 RESID 15 (E): N 118.600 118.600 118.790 -0.190 RESID 15 (E): HA 3.550 3.550 4.078 -0.528 RESID 15 (E): C 178.500 178.500 178.576 -0.076 RESID 15 (E): CA 61.170 61.170 59.700 1.470 RESID 15 (E): CB 28.700 28.700 28.849 -0.149 RESID 15 (E): H 8.960 8.960 9.116 -0.156 RESID 16 (E): N 118.800 118.800 119.277 -0.477 RESID 16 (E): HA 3.880 3.880 4.119 -0.239 RESID 16 (E): C 178.600 178.600 178.550 0.050 RESID 16 (E): CA 60.300 60.300 58.718 1.582 RESID 16 (E): CB 28.600 28.600 29.424 -0.824 RESID 16 (E): H 9.090 9.090 8.546 0.544 RESID 17 (F): N 124.200 124.200 120.510 3.690 RESID 17 (F): HA 3.960 3.960 4.269 -0.309 RESID 17 (F): C 176.400 176.400 176.729 -0.329 RESID 17 (F): CA 62.350 62.350 59.397 2.953 RESID 17 (F): CB 40.380 40.380 38.831 1.549 RESID 17 (F): H 8.410 8.410 7.433 0.977 RESID 18 (L): N 116.400 116.400 118.830 -2.430 RESID 18 (L): HA 3.780 3.780 3.458 0.322 RESID 18 (L): C 178.800 178.800 178.729 0.071 RESID 18 (L): CA 58.240 58.240 57.846 0.394 RESID 18 (L): CB 41.220 41.220 41.157 0.063 RESID 18 (L): H 8.200 8.200 7.606 0.594 RESID 19 (K): N 116.590 116.590 117.837 -1.247 RESID 19 (K): HA 4.040 4.040 4.068 -0.028 RESID 19 (K): C 179.800 179.800 179.291 0.509 RESID 19 (K): CA 58.820 58.820 59.029 -0.209 RESID 19 (K): CB 32.150 32.150 32.015 0.135 RESID 19 (K): H 7.790 7.790 7.603 0.187 RESID 20 (A): N 126.110 126.110 120.520 5.590 RESID 20 (A): HA 4.160 4.160 4.259 -0.099 RESID 20 (A): C 178.600 178.600 178.271 0.329 RESID 20 (A): CA 55.300 55.300 54.075 1.225 RESID 20 (A): CB 17.700 17.700 18.509 -0.808 RESID 20 (A): H 7.990 7.990 7.269 0.721 RESID 21 (L): N 117.110 117.110 117.164 -0.054 RESID 21 (L): HA 3.688 3.688 4.305 -0.617 RESID 21 (L): C 176.100 176.100 176.114 -0.014 RESID 21 (L): CA 55.400 55.400 54.060 1.340 RESID 21 (L): CB 42.700 42.700 41.742 0.958 RESID 21 (L): H 7.380 7.380 7.120 0.260 RESID 22 (A): N 118.800 118.800 119.065 -0.265 RESID 22 (A): HA 3.985 3.985 3.946 0.039 RESID 22 (A): C 177.000 177.000 176.761 0.239 RESID 22 (A): CA 52.370 52.370 52.588 -0.218 RESID 22 (A): CB 15.960 15.960 16.710 -0.750 RESID 22 (A): H 7.920 7.920 7.324 0.596 RESID 23 (L): N 118.470 118.470 119.873 -1.403 RESID 23 (L): HA 4.425 4.425 4.436 -0.011 RESID 23 (L): C 174.500 174.500 175.054 -0.554 RESID 23 (L): CA 54.130 54.130 52.728 1.402 RESID 23 (L): CB 41.220 41.220 42.147 -0.927 RESID 23 (L): H 6.950 6.950 7.461 -0.511 RESID 24 (P): HA 4.475 4.475 4.487 -0.012 RESID 24 (P): C 177.500 177.500 177.646 -0.146 RESID 24 (P): CA 62.940 62.940 62.278 0.662 RESID 24 (P): CB 32.600 32.600 32.518 0.082 RESID 25 (E): N 122.500 122.500 121.873 0.627 RESID 25 (E): HA 3.860 3.860 3.935 -0.075 RESID 25 (E): C 177.900 177.900 177.430 0.470 RESID 25 (E): CA 60.100 60.100 59.889 0.211 RESID 25 (E): CB 29.690 29.690 29.345 0.345 RESID 25 (E): H 8.840 8.840 8.930 -0.090 RESID 26 (D): N 117.110 117.110 118.364 -1.254 RESID 26 (D): HA 4.360 4.360 4.461 -0.101 RESID 26 (D): C 177.900 177.900 178.664 -0.764 RESID 26 (D): CA 57.080 57.080 56.228 0.852 RESID 26 (D): CB 40.040 40.040 40.092 -0.052 RESID 26 (D): H 8.920 8.920 8.285 0.635 RESID 27 (L): N 121.990 121.990 121.663 0.327 RESID 27 (L): HA 4.270 4.270 4.176 0.094 RESID 27 (L): C 178.070 178.070 178.565 -0.495 RESID 27 (L): CA 57.650 57.650 56.907 0.743 RESID 27 (L): CB 42.230 42.230 42.159 0.071 RESID 27 (L): H 7.220 7.220 7.875 -0.655 RESID 28 (I): N 120.350 120.350 118.470 1.880 RESID 28 (I): HA 3.317 3.317 3.629 -0.312 RESID 28 (I): C 177.400 177.400 177.283 0.117 RESID 28 (I): CA 67.040 67.040 65.198 1.842 RESID 28 (I): CB 37.110 37.110 37.468 -0.358 RESID 28 (I): H 7.900 7.900 8.253 -0.353 RESID 29 (K): N 117.110 117.110 120.380 -3.270 RESID 29 (K): HA 3.947 3.947 4.263 -0.316 RESID 29 (K): C 178.900 178.900 177.552 1.348 RESID 29 (K): CA 60.000 60.000 58.814 1.186 RESID 29 (K): CB 32.390 32.390 32.566 -0.176 RESID 29 (K): H 7.850 7.850 7.765 0.085 RESID 30 (M): N 117.110 117.110 118.216 -1.106 RESID 30 (M): HA 4.320 4.320 4.407 -0.087 RESID 30 (M): C 177.500 177.500 178.566 -1.066 RESID 30 (M): CA 57.650 57.650 58.071 -0.421 RESID 30 (M): CB 32.970 32.970 33.477 -0.507 RESID 30 (M): H 7.450 7.450 7.422 0.028 RESID 31 (A): N 120.480 120.480 121.584 -1.104 RESID 31 (A): HA 4.270 4.270 4.137 0.133 RESID 31 (A): CA 53.545 53.545 55.132 -1.587 RESID 31 (A): CB 19.290 19.290 18.381 0.909 RESID 31 (A): H 8.420 8.420 8.798 -0.378 RESID 32 (R): N 122.170 122.170 115.621 6.549 RESID 32 (R): HA 4.109 4.109 3.738 0.371 RESID 32 (R): C 176.500 176.500 176.548 -0.048 RESID 32 (R): CA 61.170 61.170 58.089 3.081 RESID 32 (R): CB 30.600 30.600 29.883 0.717 RESID 32 (R): H 7.770 7.770 7.662 0.108 RESID 33 (D): N 116.550 116.550 117.997 -1.447 RESID 33 (D): HA 4.920 4.920 4.694 0.226 RESID 33 (D): C 175.900 175.900 175.744 0.156 RESID 33 (D): CA 54.130 54.130 53.495 0.635 RESID 33 (D): CB 41.760 41.760 42.666 -0.906 RESID 33 (D): H 8.330 8.330 7.981 0.349 RESID 34 (I): N 120.060 120.060 122.535 -2.475 RESID 34 (I): HA 4.120 4.120 3.979 0.141 RESID 34 (I): C 176.100 176.100 175.036 1.064 RESID 34 (I): CA 61.170 61.170 61.695 -0.525 RESID 34 (I): CB 37.860 37.860 36.803 1.057 RESID 34 (I): H 7.240 7.240 7.168 0.072 RESID 35 (K): N 131.170 131.170 127.370 3.800 RESID 35 (K): HA 4.700 4.700 4.823 -0.123 RESID 35 (K): C 173.700 173.700 174.888 -1.188 RESID 35 (K): CA 52.970 52.970 54.559 -1.589 RESID 35 (K): CB 32.750 32.750 32.066 0.684 RESID 35 (K): H 8.980 8.980 7.964 1.016 RESID 36 (P): HA 4.510 4.510 4.544 -0.034 RESID 36 (P): CA 63.523 63.523 61.874 1.649 RESID 36 (P): CB 32.840 32.840 33.195 -0.355 RESID 37 (I): HA 4.920 4.920 4.339 0.581 RESID 37 (I): C 175.500 175.500 175.058 0.442 RESID 37 (I): CA 60.588 60.588 59.226 1.362 RESID 37 (I): CB 40.630 40.630 40.090 0.541 RESID 38 (V): N 129.000 129.000 128.982 0.018 RESID 38 (V): HA 5.120 5.120 4.238 0.882 RESID 38 (V): C 175.100 175.100 175.081 0.019 RESID 38 (V): CA 61.176 61.176 61.619 -0.443 RESID 38 (V): CB 34.850 34.850 31.399 3.451 RESID 38 (V): H 9.540 9.540 9.202 0.338 RESID 39 (E): N 128.350 128.350 129.572 -1.222 RESID 39 (E): HA 5.440 5.440 4.592 0.848 RESID 39 (E): C 176.000 176.000 174.681 1.319 RESID 39 (E): CA 54.720 54.720 56.482 -1.762 RESID 39 (E): CB 32.410 32.410 30.694 1.716 RESID 39 (E): H 9.590 9.590 8.356 1.234 RESID 40 (I): N 126.110 126.110 127.037 -0.927 RESID 40 (I): HA 5.050 5.050 5.073 -0.023 RESID 40 (I): C 175.800 175.800 173.194 2.606 RESID 40 (I): CA 61.330 61.330 58.665 2.665 RESID 40 (I): CB 40.160 40.160 41.855 -1.695 RESID 40 (I): H 9.630 9.630 8.500 1.130 RESID 41 (Q): N 128.360 128.360 127.429 0.931 RESID 41 (Q): HA 4.720 4.720 5.015 -0.295 RESID 41 (Q): C 173.900 173.900 173.957 -0.057 RESID 41 (Q): CA 54.940 54.940 53.463 1.477 RESID 41 (Q): CB 31.820 31.820 32.426 -0.606 RESID 41 (Q): H 9.270 9.270 8.610 0.660 RESID 42 (Q): N 126.110 126.110 123.014 3.096 RESID 42 (Q): HA 4.380 4.380 4.706 -0.326 RESID 42 (Q): C 174.700 174.700 174.947 -0.247 RESID 42 (Q): CA 54.150 54.150 53.973 0.177 RESID 42 (Q): CB 30.000 30.000 31.734 -1.734 RESID 42 (Q): H 8.250 8.250 8.453 -0.203 RESID 43 (K): N 130.610 130.610 122.804 7.806 RESID 43 (K): HA 4.460 4.460 4.533 -0.073 RESID 43 (K): C 176.030 176.030 176.209 -0.179 RESID 43 (K): CA 55.306 55.306 56.196 -0.889 RESID 43 (K): CB 33.270 33.270 33.432 -0.162 RESID 43 (K): H 8.820 8.820 8.843 -0.023 RESID 44 (G): N 117.110 117.110 114.985 2.125 RESID 44 (G): C 174.300 174.300 174.621 -0.321 RESID 44 (G): CA 47.480 47.480 46.246 1.234 RESID 44 (G): H 8.940 8.940 8.728 0.212 RESID 45 (D): N 127.799 127.799 126.236 1.563 RESID 45 (D): HA 4.870 4.870 4.983 -0.113 RESID 45 (D): C 174.700 174.700 175.200 -0.500 RESID 45 (D): CA 54.719 54.719 54.688 0.031 RESID 45 (D): CB 41.270 41.270 41.936 -0.666 RESID 45 (D): H 8.870 8.870 8.612 0.258 RESID 46 (D): N 120.480 120.480 121.553 -1.073 RESID 46 (D): HA 5.230 5.230 5.486 -0.256 RESID 46 (D): C 175.070 175.070 174.819 0.251 RESID 46 (D): CA 54.132 54.132 55.117 -0.985 RESID 46 (D): CB 41.570 41.570 42.465 -0.895 RESID 46 (D): H 8.060 8.060 7.556 0.504 RESID 47 (F): N 122.730 122.730 121.940 0.790 RESID 47 (F): HA 5.090 5.090 4.686 0.404 RESID 47 (F): C 176.400 176.400 174.594 1.806 RESID 47 (F): CA 56.420 56.420 55.494 0.926 RESID 47 (F): CB 44.150 44.150 42.518 1.632 RESID 47 (F): H 9.296 9.296 9.175 0.121 RESID 48 (V): N 121.690 121.690 121.637 0.053 RESID 48 (V): HA 4.500 4.500 4.428 0.072 RESID 48 (V): C 175.700 175.700 174.427 1.273 RESID 48 (V): CA 62.930 62.930 61.390 1.540 RESID 48 (V): CB 34.670 34.670 33.247 1.423 RESID 48 (V): H 8.520 8.520 8.796 -0.276 RESID 49 (V): N 127.200 127.200 128.935 -1.735 RESID 49 (V): HA 5.250 5.250 4.449 0.801 RESID 49 (V): C 175.700 175.700 175.287 0.413 RESID 49 (V): CA 61.180 61.180 61.791 -0.611 RESID 49 (V): CB 34.660 34.660 32.700 1.960 RESID 49 (V): H 9.330 9.330 9.307 0.023 RESID 50 (T): N 128.500 128.500 126.114 2.386 RESID 50 (T): HA 5.430 5.430 5.307 0.123 RESID 50 (T): C 173.810 173.810 173.552 0.258 RESID 50 (T): CA 61.530 61.530 61.101 0.429 RESID 50 (T): CB 70.760 70.760 70.365 0.395 RESID 50 (T): H 9.730 9.730 9.320 0.410 RESID 51 (S): N 122.730 122.730 122.712 0.018 RESID 51 (S): HA 5.430 5.430 4.978 0.452 RESID 51 (S): C 173.800 173.800 173.877 -0.077 RESID 51 (S): CA 57.060 57.060 56.590 0.470 RESID 51 (S): CB 64.550 64.550 65.201 -0.651 RESID 51 (S): H 9.190 9.190 8.340 0.850 RESID 52 (K): N 125.550 125.550 125.859 -0.309 RESID 52 (K): HA 5.310 5.310 4.492 0.818 RESID 52 (K): C 175.900 175.900 175.405 0.495 RESID 52 (K): CA 56.120 56.120 56.378 -0.258 RESID 52 (K): CB 36.130 36.130 33.482 2.648 RESID 52 (K): H 9.490 9.490 8.697 0.793 RESID 53 (T): N 115.980 115.980 113.523 2.457 RESID 53 (T): HA 5.024 5.024 4.840 0.184 RESID 53 (T): C 173.400 173.400 172.841 0.559 RESID 53 (T): CA 59.140 59.140 58.012 1.128 RESID 53 (T): CB 69.300 69.300 70.612 -1.312 RESID 53 (T): H 8.760 8.760 7.924 0.836 RESID 54 (P): HA 4.350 4.350 4.491 -0.141 RESID 54 (P): C 177.200 177.200 176.221 0.979 RESID 54 (P): CA 66.458 66.458 63.809 2.650 RESID 54 (P): CB 32.400 32.400 31.864 0.536 RESID 55 (R): N 111.480 111.480 117.065 -5.585 RESID 55 (R): HA 4.510 4.510 4.544 -0.034 RESID 55 (R): C 175.800 175.800 176.361 -0.561 RESID 55 (R): CA 55.893 55.893 56.274 -0.381 RESID 55 (R): CB 32.520 32.520 32.512 0.008 RESID 55 (R): H 8.010 8.010 7.843 0.167 RESID 56 (Q): N 118.230 118.230 118.297 -0.067 RESID 56 (Q): HA 4.830 4.830 4.518 0.312 RESID 56 (Q): C 174.200 174.200 173.768 0.432 RESID 56 (Q): CA 55.610 55.610 55.716 -0.106 RESID 56 (Q): CB 32.880 32.880 32.476 0.404 RESID 56 (Q): H 7.530 7.530 8.497 -0.967 RESID 57 (T): N 120.480 120.480 116.958 3.522 RESID 57 (T): HA 5.330 5.330 4.943 0.387 RESID 57 (T): C 174.000 174.000 175.341 -1.341 RESID 57 (T): CA 61.760 61.760 61.836 -0.076 RESID 57 (T): CB 71.500 71.500 68.897 2.603 RESID 57 (T): H 8.610 8.610 8.402 0.208 RESID 58 (V): N 125.200 125.200 122.009 3.191 RESID 58 (V): HA 4.540 4.540 4.466 0.074 RESID 58 (V): C 174.400 174.400 174.767 -0.367 RESID 58 (V): CA 61.170 61.170 60.585 0.585 RESID 58 (V): CB 35.560 35.560 33.550 2.010 RESID 58 (V): H 8.830 8.830 8.690 0.140 RESID 59 (T): N 125.500 125.500 117.593 7.907 RESID 59 (T): HA 5.260 5.260 5.230 0.030 RESID 59 (T): C 173.400 173.400 174.070 -0.670 RESID 59 (T): CA 61.980 61.980 61.686 0.294 RESID 59 (T): CB 71.150 71.150 70.758 0.392 RESID 59 (T): H 8.870 8.870 8.345 0.525 RESID 60 (N): N 124.700 124.700 126.226 -1.526 RESID 60 (N): HA 5.270 5.270 5.071 0.199 RESID 60 (N): C 173.300 173.300 173.783 -0.483 RESID 60 (N): CA 53.000 53.000 52.362 0.638 RESID 60 (N): CB 44.700 44.700 41.684 3.016 RESID 60 (N): H 9.180 9.180 9.190 -0.010 RESID 61 (S): N 115.980 115.980 118.896 -2.916 RESID 61 (S): HA 5.430 5.430 5.365 0.065 RESID 61 (S): C 173.300 173.300 173.172 0.128 RESID 61 (S): CA 57.060 57.060 56.720 0.340 RESID 61 (S): CB 65.590 65.590 65.948 -0.358 RESID 61 (S): H 8.840 8.840 8.641 0.199 RESID 62 (F): N 117.670 117.670 117.683 -0.013 RESID 62 (F): HA 5.020 5.020 4.937 0.083 RESID 62 (F): C 173.100 173.100 173.276 -0.176 RESID 62 (F): CA 56.590 56.590 56.521 0.069 RESID 62 (F): CB 40.030 40.030 40.210 -0.180 RESID 62 (F): H 8.235 8.235 8.353 -0.118 RESID 63 (T): N 119.920 119.920 115.983 3.937 RESID 63 (T): HA 5.500 5.500 5.059 0.441 RESID 63 (T): C 175.600 175.600 174.544 1.056 RESID 63 (T): CA 61.170 61.170 61.125 0.045 RESID 63 (T): CB 72.320 72.320 70.900 1.420 RESID 63 (T): H 9.650 9.650 8.803 0.847 RESID 64 (L): N 126.300 126.300 127.950 -1.650 RESID 64 (L): HA 4.430 4.430 3.820 0.610 RESID 64 (L): C 178.000 178.000 178.203 -0.203 RESID 64 (L): CA 56.100 56.100 56.372 -0.272 RESID 64 (L): CB 41.330 41.330 40.330 1.000 RESID 64 (L): H 9.280 9.280 9.083 0.197 RESID 65 (G): N 107.520 107.520 112.364 -4.844 RESID 65 (G): C 173.800 173.800 173.915 -0.115 RESID 65 (G): CA 45.780 45.780 44.848 0.932 RESID 65 (G): H 9.110 9.110 9.102 0.008 RESID 66 (K): N 121.600 121.600 119.632 1.968 RESID 66 (K): HA 4.780 4.780 4.556 0.224 RESID 66 (K): C 175.600 175.600 174.829 0.771 RESID 66 (K): CA 54.100 54.100 54.043 0.057 RESID 66 (K): CB 34.620 34.620 36.202 -1.582 RESID 66 (K): H 7.910 7.910 8.031 -0.121 RESID 67 (E): N 129.400 129.400 121.389 8.011 RESID 67 (E): HA 4.070 4.070 4.430 -0.360 RESID 67 (E): C 175.030 175.030 175.650 -0.620 RESID 67 (E): CA 59.220 59.220 55.910 3.310 RESID 67 (E): CB 30.400 30.400 30.666 -0.266 RESID 67 (E): H 8.940 8.940 8.609 0.331 RESID 68 (A): N 130.940 130.940 128.243 2.697 RESID 68 (A): HA 4.900 4.900 4.682 0.218 RESID 68 (A): C 176.000 176.000 175.177 0.823 RESID 68 (A): CA 51.000 51.000 51.070 -0.070 RESID 68 (A): CB 22.440 22.440 22.983 -0.543 RESID 68 (A): H 8.660 8.660 8.737 -0.077 RESID 69 (D): N 120.500 120.500 123.789 -3.289 RESID 69 (D): HA 5.000 5.000 4.974 0.026 RESID 69 (D): C 174.400 174.400 176.370 -1.970 RESID 69 (D): CA 54.670 54.670 54.478 0.192 RESID 69 (D): CB 41.930 41.930 41.369 0.561 RESID 69 (D): H 8.330 8.330 8.627 -0.297 RESID 70 (I): N 125.540 125.540 122.749 2.791 RESID 70 (I): HA 4.510 4.510 4.589 -0.079 RESID 70 (I): C 175.300 175.300 174.217 1.083 RESID 70 (I): CA 57.690 57.690 59.245 -1.555 RESID 70 (I): CB 40.040 40.040 40.727 -0.687 RESID 70 (I): H 8.850 8.850 9.016 -0.166 RESID 71 (T): N 123.860 123.860 117.736 6.124 RESID 71 (T): HA 5.240 5.240 5.003 0.237 RESID 71 (T): C 174.600 174.600 174.031 0.569 RESID 71 (T): CA 61.610 61.610 61.491 0.119 RESID 71 (T): CB 70.370 70.370 70.538 -0.168 RESID 71 (T): H 9.460 9.460 8.853 0.607 RESID 72 (T): N 115.980 115.980 119.313 -3.333 RESID 72 (T): HA 4.550 4.550 4.612 -0.062 RESID 72 (T): C 177.300 177.300 176.960 0.340 RESID 72 (T): CA 60.550 60.550 59.921 0.629 RESID 72 (T): CB 70.710 70.710 69.991 0.719 RESID 72 (T): H 8.700 8.700 8.579 0.121 RESID 73 (M): N 119.830 119.830 119.604 0.226 RESID 73 (M): HA 4.110 4.110 4.414 -0.304 RESID 73 (M): C 176.200 176.200 175.253 0.947 RESID 73 (M): CA 58.900 58.900 56.690 2.210 RESID 73 (M): CB 34.760 34.760 31.777 2.983 RESID 73 (M): H 10.360 10.360 8.787 1.573 RESID 74 (D): N 112.220 112.220 118.469 -6.249 RESID 74 (D): HA 4.800 4.800 4.619 0.181 RESID 74 (D): C 175.600 175.600 177.347 -1.747 RESID 74 (D): CA 52.630 52.630 54.180 -1.550 RESID 74 (D): CB 38.870 38.870 41.116 -2.246 RESID 74 (D): H 8.680 8.680 7.521 1.159 RESID 75 (G): N 108.040 108.040 109.126 -1.086 RESID 75 (G): C 175.000 175.000 173.947 1.053 RESID 75 (G): CA 46.400 46.400 45.295 1.105 RESID 75 (G): H 7.600 7.600 7.899 -0.299 RESID 76 (K): N 120.500 120.500 121.421 -0.921 RESID 76 (K): HA 4.440 4.440 4.539 -0.099 RESID 76 (K): C 175.400 175.400 175.023 0.377 RESID 76 (K): CA 55.240 55.240 54.333 0.907 RESID 76 (K): CB 33.500 33.500 34.297 -0.797 RESID 76 (K): H 8.260 8.260 7.564 0.696 RESID 77 (K): N 119.300 119.300 127.207 -7.907 RESID 77 (K): HA 5.370 5.370 4.792 0.578 RESID 77 (K): C 176.100 176.100 175.402 0.698 RESID 77 (K): CA 54.360 54.360 56.114 -1.754 RESID 77 (K): CB 32.840 32.840 32.759 0.081 RESID 77 (K): H 8.130 8.130 8.610 -0.480 RESID 78 (L): N 123.860 123.860 126.085 -2.225 RESID 78 (L): HA 4.910 4.910 4.837 0.073 RESID 78 (L): C 175.600 175.600 174.839 0.761 RESID 78 (L): CA 53.170 53.170 53.209 -0.039 RESID 78 (L): CB 45.780 45.780 46.752 -0.972 RESID 78 (L): H 9.028 9.028 8.456 0.572 RESID 79 (K): N 119.280 119.280 119.366 -0.086 RESID 79 (K): HA 5.615 5.615 5.061 0.554 RESID 79 (K): C 176.600 176.600 175.281 1.319 RESID 79 (K): CA 55.000 55.000 54.906 0.094 RESID 79 (K): CB 36.850 36.850 33.384 3.466 RESID 79 (K): H 8.240 8.240 7.984 0.256 RESID 80 (C): N 115.980 115.980 124.981 -9.001 RESID 80 (C): HA 4.700 4.700 4.777 -0.077 RESID 80 (C): C 173.500 173.500 174.017 -0.517 RESID 80 (C): CA 56.500 56.500 57.368 -0.868 RESID 80 (C): CB 45.700 45.700 29.896 15.804 RESID 80 (C): H 8.306 8.306 8.596 -0.290 RESID 81 (T): N 122.000 122.000 125.761 -3.761 RESID 81 (T): HA 4.303 4.303 4.658 -0.355 RESID 81 (T): C 173.100 173.100 173.973 -0.873 RESID 81 (T): CA 62.460 62.460 62.066 0.394 RESID 81 (T): CB 68.200 68.200 67.502 0.698 RESID 81 (T): H 8.840 8.840 8.854 -0.014 RESID 82 (V): N 132.160 132.160 125.765 6.395 RESID 82 (V): HA 4.449 4.449 4.427 0.022 RESID 82 (V): C 175.100 175.100 175.402 -0.302 RESID 82 (V): CA 61.760 61.760 62.431 -0.671 RESID 82 (V): CB 31.200 31.200 31.807 -0.607 RESID 82 (V): H 9.520 9.520 7.634 1.886 RESID 83 (H): N 123.860 123.860 120.651 3.209 RESID 83 (H): HA 5.009 5.009 4.794 0.215 RESID 83 (H): C 173.500 173.500 172.780 0.720 RESID 83 (H): CA 55.300 55.300 54.221 1.079 RESID 83 (H): CB 33.400 33.400 32.373 1.027 RESID 83 (H): H 8.740 8.740 8.528 0.212 RESID 84 (L): N 121.600 121.600 125.002 -3.402 RESID 84 (L): HA 5.420 5.420 4.846 0.574 RESID 84 (L): C 176.500 176.500 175.694 0.806 RESID 84 (L): CA 53.790 53.790 54.216 -0.426 RESID 84 (L): CB 44.740 44.740 42.715 2.025 RESID 84 (L): H 8.850 8.850 8.478 0.372 RESID 85 (A): N 128.800 128.800 130.356 -1.556 RESID 85 (A): HA 4.750 4.750 4.739 0.011 RESID 85 (A): C 177.000 177.000 176.746 0.254 RESID 85 (A): CA 51.480 51.480 51.341 0.139 RESID 85 (A): CB 20.910 20.910 20.647 0.263 RESID 85 (A): H 9.230 9.230 9.030 0.200 RESID 86 (N): HA 4.430 4.430 4.363 0.067 RESID 86 (N): C 175.400 175.400 175.096 0.304 RESID 86 (N): CA 54.140 54.140 53.868 0.272 RESID 86 (N): CB 37.550 37.550 36.717 0.833 RESID 87 (G): N 103.430 103.430 101.885 1.545 RESID 87 (G): C 173.800 173.800 173.897 -0.097 RESID 87 (G): CA 45.670 45.670 45.319 0.351 RESID 87 (G): H 8.620 8.620 8.520 0.100 RESID 88 (K): N 120.490 120.490 119.547 0.943 RESID 88 (K): HA 5.120 5.120 4.950 0.170 RESID 88 (K): C 175.500 175.500 174.403 1.097 RESID 88 (K): CA 55.140 55.140 53.644 1.496 RESID 88 (K): CB 34.610 34.610 34.330 0.280 RESID 88 (K): H 7.880 7.880 7.641 0.239 RESID 89 (L): N 124.420 124.420 125.281 -0.861 RESID 89 (L): HA 4.730 4.730 4.403 0.327 RESID 89 (L): C 176.700 176.700 175.047 1.653 RESID 89 (L): CA 54.500 54.500 53.764 0.736 RESID 89 (L): CB 44.150 44.150 42.565 1.585 RESID 89 (L): H 8.780 8.780 8.193 0.587 RESID 90 (V): N 122.500 122.500 124.408 -1.908 RESID 90 (V): HA 5.420 5.420 4.190 1.230 RESID 90 (V): C 175.200 175.200 173.812 1.388 RESID 90 (V): CA 60.350 60.350 60.791 -0.441 RESID 90 (V): CB 35.930 35.930 33.694 2.236 RESID 90 (V): H 9.050 9.050 8.634 0.416 RESID 91 (C): N 123.100 123.100 128.655 -5.555 RESID 91 (C): HA 5.370 5.370 4.852 0.518 RESID 91 (C): C 172.700 172.700 172.975 -0.275 RESID 91 (C): CA 55.230 55.230 57.074 -1.844 RESID 91 (C): CB 42.970 42.970 27.169 15.801 RESID 91 (C): H 8.820 8.820 8.454 0.366 RESID 92 (K): N 128.900 128.900 128.711 0.189 RESID 92 (K): HA 5.000 5.000 4.590 0.410 RESID 92 (K): C 174.270 174.270 175.589 -1.319 RESID 92 (K): CA 55.360 55.360 55.400 -0.040 RESID 92 (K): CB 35.960 35.960 34.639 1.321 RESID 92 (K): H 9.450 9.450 8.411 1.039 RESID 93 (S): N 119.300 119.300 120.919 -1.619 RESID 93 (S): HA 4.710 4.710 4.760 -0.050 RESID 93 (S): C 174.200 174.200 175.051 -0.851 RESID 93 (S): CA 55.430 55.430 57.350 -1.920 RESID 93 (S): CB 66.460 66.460 64.267 2.193 RESID 93 (S): H 8.620 8.620 8.907 -0.287 RESID 94 (E): N 119.900 119.900 120.725 -0.825 RESID 94 (E): HA 4.090 4.090 4.313 -0.223 RESID 94 (E): C 177.600 177.600 176.632 0.968 RESID 94 (E): CA 59.440 59.440 57.946 1.494 RESID 94 (E): CB 29.360 29.360 30.170 -0.810 RESID 94 (E): H 8.670 8.670 8.577 0.093 RESID 95 (K): N 113.500 113.500 117.366 -3.866 RESID 95 (K): HA 4.430 4.430 4.133 0.297 RESID 95 (K): C 175.980 175.980 174.895 1.085 RESID 95 (K): CA 56.180 56.180 55.509 0.671 RESID 95 (K): CB 35.220 35.220 32.828 2.392 RESID 95 (K): H 8.300 8.300 7.745 0.555 RESID 96 (F): N 113.270 113.270 117.762 -4.492 RESID 96 (F): HA 5.860 5.860 4.706 1.154 RESID 96 (F): C 173.900 173.900 174.058 -0.158 RESID 96 (F): CA 55.890 55.890 55.780 0.110 RESID 96 (F): CB 43.560 43.560 41.582 1.978 RESID 96 (F): H 7.000 7.000 7.373 -0.373 RESID 97 (S): N 112.050 112.050 113.052 -1.002 RESID 97 (S): HA 5.220 5.220 4.824 0.396 RESID 97 (S): C 172.560 172.560 172.526 0.034 RESID 97 (S): CA 57.870 57.870 58.034 -0.164 RESID 97 (S): CB 65.990 65.990 65.861 0.129 RESID 97 (S): H 8.790 8.790 8.839 -0.049 RESID 98 (H): N 126.300 126.300 122.535 3.765 RESID 98 (H): HA 5.190 5.190 4.920 0.270 RESID 98 (H): C 174.500 174.500 173.370 1.130 RESID 98 (H): CA 56.260 56.260 54.647 1.613 RESID 98 (H): CB 36.270 36.270 32.927 3.343 RESID 98 (H): H 9.190 9.190 9.161 0.029 RESID 99 (E): N 126.670 126.670 127.700 -1.030 RESID 99 (E): HA 5.390 5.390 4.787 0.603 RESID 99 (E): C 175.400 175.400 174.869 0.531 RESID 99 (E): CA 55.000 55.000 54.931 0.069 RESID 99 (E): CB 34.000 34.000 32.934 1.066 RESID 99 (E): H 8.350 8.350 8.799 -0.449 RESID 101 (E): N 125.500 125.500 124.460 1.040 RESID 101 (E): HA 5.160 5.160 4.750 0.410 RESID 101 (E): CA 54.090 54.090 54.270 -0.180 RESID 101 (E): CB 34.800 34.800 32.997 1.803 RESID 101 (E): H 8.900 8.900 9.044 -0.144 RESID 102 (V): N 124.420 124.420 126.041 -1.621 RESID 102 (V): HA 4.630 4.630 4.243 0.387 RESID 102 (V): C 175.200 175.200 175.329 -0.129 RESID 102 (V): CA 61.380 61.380 61.381 -0.001 RESID 102 (V): CB 34.100 34.100 31.925 2.175 RESID 102 (V): H 8.790 8.790 8.651 0.139 RESID 103 (K): N 129.480 129.480 128.614 0.866 RESID 103 (K): HA 4.570 4.570 4.547 0.023 RESID 103 (K): C 176.500 176.500 176.823 -0.323 RESID 103 (K): CA 55.340 55.340 54.946 0.394 RESID 103 (K): CB 33.760 33.760 33.341 0.419 RESID 103 (K): H 8.950 8.950 9.027 -0.077 RESID 104 (G): N 116.700 116.700 117.489 -0.789 RESID 104 (G): C 174.500 174.500 174.123 0.377 RESID 104 (G): CA 47.680 47.680 46.892 0.788 RESID 104 (G): H 9.140 9.140 8.917 0.223 RESID 105 (N): N 125.540 125.540 125.021 0.519 RESID 105 (N): HA 5.000 5.000 5.002 -0.002 RESID 105 (N): CA 53.130 53.130 52.741 0.389 RESID 105 (N): CB 39.060 39.060 39.998 -0.938 RESID 105 (N): H 9.030 9.030 8.475 0.555 RESID 106 (E): N 120.480 120.480 119.367 1.113 RESID 106 (E): HA 5.550 5.550 5.095 0.455 RESID 106 (E): CA 55.550 55.550 55.222 0.328 RESID 106 (E): CB 33.160 33.160 33.865 -0.705 RESID 106 (E): H 8.100 8.100 7.938 0.162 RESID 107 (M): N 124.080 124.080 125.812 -1.732 RESID 107 (M): HA 5.120 5.120 5.074 0.046 RESID 107 (M): CA 53.700 53.700 54.142 -0.442 RESID 107 (M): CB 36.800 36.800 34.664 2.136 RESID 107 (M): H 8.930 8.930 8.964 -0.034 RESID 108 (V): N 126.820 126.820 122.744 4.076 RESID 108 (V): HA 5.250 5.250 4.623 0.627 RESID 108 (V): CA 61.340 61.340 59.710 1.630 RESID 108 (V): CB 34.900 34.900 32.391 2.509 RESID 108 (V): H 9.017 9.017 9.155 -0.138 RESID 109 (E): N 128.300 128.300 126.085 2.215 RESID 109 (E): HA 5.040 5.040 5.242 -0.202 RESID 109 (E): C 174.410 174.410 175.352 -0.942 RESID 109 (E): CA 54.440 54.440 54.166 0.274 RESID 109 (E): CB 34.760 34.760 33.754 1.006 RESID 109 (E): H 9.100 9.100 8.828 0.272 RESID 110 (T): N 120.760 120.760 119.059 1.701 RESID 110 (T): HA 4.850 4.850 4.937 -0.087 RESID 110 (T): C 174.900 174.900 173.710 1.190 RESID 110 (T): CA 61.980 61.980 62.111 -0.131 RESID 110 (T): CB 69.520 69.520 70.494 -0.974 RESID 110 (T): H 8.876 8.876 8.744 0.132 RESID 111 (I): N 131.030 131.030 126.163 4.867 RESID 111 (I): HA 5.240 5.240 4.559 0.681 RESID 111 (I): C 174.600 174.600 175.059 -0.459 RESID 111 (I): CA 60.310 60.310 58.995 1.315 RESID 111 (I): CB 41.220 41.220 40.920 0.300 RESID 111 (I): H 9.490 9.490 8.893 0.597 RESID 112 (T): N 122.800 122.800 116.803 5.997 RESID 112 (T): HA 5.960 5.960 4.962 0.998 RESID 112 (T): C 174.370 174.370 173.180 1.190 RESID 112 (T): CA 61.180 61.180 62.142 -0.962 RESID 112 (T): CB 71.250 71.250 70.554 0.696 RESID 112 (T): H 9.490 9.490 8.250 1.240 RESID 113 (F): N 124.980 124.980 124.562 0.418 RESID 113 (F): HA 4.820 4.820 4.651 0.169 RESID 113 (F): C 175.700 175.700 175.665 0.035 RESID 113 (F): CA 58.800 58.800 57.956 0.844 RESID 113 (F): CB 43.480 43.480 43.003 0.477 RESID 113 (F): H 9.000 9.000 8.609 0.391 RESID 114 (G): N 116.550 116.550 111.172 5.378 RESID 114 (G): C 175.300 175.300 174.670 0.630 RESID 114 (G): CA 46.840 46.840 45.917 0.923 RESID 114 (G): H 8.410 8.410 9.127 -0.717 RESID 115 (G): N 105.640 105.640 106.560 -0.920 RESID 115 (G): C 174.200 174.200 173.886 0.314 RESID 115 (G): CA 44.890 44.890 44.984 -0.094 RESID 115 (G): H 8.560 8.560 8.181 0.379 RESID 116 (V): N 123.600 123.600 121.606 1.994 RESID 116 (V): HA 4.310 4.310 4.261 0.049 RESID 116 (V): C 174.640 174.640 174.730 -0.090 RESID 116 (V): CA 62.250 62.250 60.830 1.420 RESID 116 (V): CB 34.170 34.170 33.997 0.173 RESID 116 (V): H 8.164 8.164 7.779 0.385 RESID 117 (T): N 123.270 123.270 123.998 -0.728 RESID 117 (T): HA 5.250 5.250 4.516 0.734 RESID 117 (T): C 173.800 173.800 173.406 0.394 RESID 117 (T): CA 61.900 61.900 61.742 0.158 RESID 117 (T): CB 70.450 70.450 68.289 2.161 RESID 117 (T): H 8.770 8.770 8.491 0.279 RESID 118 (L): N 132.800 132.800 128.994 3.806 RESID 118 (L): HA 4.880 4.880 4.928 -0.048 RESID 118 (L): C 175.200 175.200 175.183 0.017 RESID 118 (L): CA 53.570 53.570 53.903 -0.333 RESID 118 (L): CB 44.730 44.730 43.151 1.579 RESID 118 (L): H 9.700 9.700 7.422 2.278 RESID 119 (I): N 124.980 124.980 127.919 -2.939 RESID 119 (I): HA 5.240 5.240 4.439 0.801 RESID 119 (I): C 175.900 175.900 174.795 1.105 RESID 119 (I): CA 59.340 59.340 60.454 -1.114 RESID 119 (I): CB 39.550 39.550 38.001 1.549 RESID 119 (I): H 7.800 7.800 7.933 -0.133 RESID 120 (R): N 126.110 126.110 125.562 0.548 RESID 120 (R): HA 5.040 5.040 4.889 0.151 RESID 120 (R): C 175.300 175.300 174.745 0.555 RESID 120 (R): CA 54.990 54.990 54.160 0.830 RESID 120 (R): CB 34.760 34.760 33.570 1.190 RESID 120 (R): H 9.400 9.400 8.477 0.923 RESID 121 (R): N 126.600 126.600 120.922 5.678 RESID 121 (R): HA 5.350 5.350 4.682 0.668 RESID 121 (R): C 175.020 175.020 174.573 0.447 RESID 121 (R): CA 55.250 55.250 53.942 1.308 RESID 121 (R): CB 31.830 31.830 32.968 -1.138 RESID 121 (R): H 9.110 9.110 8.063 1.047 RESID 122 (S): N 118.200 118.200 116.168 2.032 RESID 122 (S): HA 5.730 5.730 5.585 0.145 RESID 122 (S): C 173.010 173.010 172.976 0.034 RESID 122 (S): CA 58.100 58.100 56.645 1.454 RESID 122 (S): CB 66.850 66.850 65.580 1.270 RESID 122 (S): H 9.290 9.290 8.693 0.597 RESID 123 (K): N 120.480 120.480 123.544 -3.064 RESID 123 (K): HA 5.780 5.780 5.313 0.467 RESID 123 (K): C 175.600 175.600 175.567 0.033 RESID 123 (K): CA 54.130 54.130 54.826 -0.696 RESID 123 (K): CB 36.330 36.330 35.938 0.392 RESID 123 (K): H 8.650 8.650 9.232 -0.582 RESID 124 (R): N 124.980 124.980 124.725 0.255 RESID 124 (R): HA 3.940 3.940 4.787 -0.847 RESID 124 (R): C 176.500 176.500 176.087 0.413 RESID 124 (R): CA 56.900 56.900 55.784 1.116 RESID 124 (R): CB 30.380 30.380 31.502 -1.122 RESID 124 (R): H 8.200 8.200 9.078 -0.878 N HA C CA CB H RESID 3 (S): -3.992 0.139 -0.055 0.110 1.681 0.115 RESID 4 (G): -3.496 ----- 0.272 -1.218 ----- 0.579 RESID 5 (T): 5.379 -0.131 -0.301 3.074 -1.420 0.460 RESID 6 (W): 1.070 -0.069 ----- -0.305 0.892 0.555 RESID 7 (Q): ----- 0.237 0.933 -0.383 1.510 ----- RESID 8 (V): 1.635 -0.324 ----- 0.624 -0.306 -0.224 RESID 9 (Y): -0.153 0.275 1.205 0.530 0.134 0.478 RESID 10 (A): 0.800 0.251 -0.313 -0.311 0.927 -0.765 RESID 11 (Q): -2.103 0.774 -0.915 -0.991 4.236 -0.008 RESID 12 (E): 3.978 0.059 -1.445 0.598 1.422 0.799 RESID 13 (N): -1.664 0.129 0.386 0.985 0.592 0.280 RESID 14 (Y): -5.144 0.084 -0.145 -1.867 -0.105 -0.661 RESID 15 (E): -0.190 -0.528 -0.076 1.470 -0.149 -0.156 RESID 16 (E): -0.477 -0.239 0.050 1.582 -0.824 0.544 RESID 17 (F): 3.690 -0.309 -0.329 2.953 1.549 0.977 RESID 18 (L): -2.430 0.322 0.071 0.394 0.063 0.594 RESID 19 (K): -1.247 -0.028 0.509 -0.209 0.135 0.187 RESID 20 (A): 5.590 -0.099 0.329 1.225 -0.808 0.721 RESID 21 (L): -0.054 -0.617 -0.014 1.340 0.958 0.260 RESID 22 (A): -0.265 0.039 0.239 -0.218 -0.750 0.596 RESID 23 (L): -1.403 -0.011 -0.554 1.402 -0.927 -0.511 RESID 24 (P): ----- -0.012 -0.146 0.662 0.082 ----- RESID 25 (E): 0.627 -0.075 0.470 0.211 0.345 -0.090 RESID 26 (D): -1.254 -0.101 -0.764 0.852 -0.052 0.635 RESID 27 (L): 0.327 0.094 -0.495 0.743 0.071 -0.655 RESID 28 (I): 1.880 -0.312 0.117 1.842 -0.358 -0.353 RESID 29 (K): -3.270 -0.316 1.348 1.186 -0.176 0.085 RESID 30 (M): -1.106 -0.087 -1.066 -0.421 -0.507 0.028 RESID 31 (A): -1.104 0.133 ----- -1.587 0.909 -0.378 RESID 32 (R): 6.549 0.371 -0.048 3.081 0.717 0.108 RESID 33 (D): -1.447 0.226 0.156 0.635 -0.906 0.349 RESID 34 (I): -2.475 0.141 1.064 -0.525 1.057 0.072 RESID 35 (K): 3.800 -0.123 -1.188 -1.589 0.684 1.016 RESID 36 (P): ----- -0.034 ----- 1.649 -0.355 ----- RESID 37 (I): ----- 0.581 0.442 1.362 0.541 ----- RESID 38 (V): 0.018 0.882 0.019 -0.443 3.451 0.338 RESID 39 (E): -1.222 0.848 1.319 -1.762 1.716 1.234 RESID 40 (I): -0.927 -0.023 2.606 2.665 -1.695 1.130 RESID 41 (Q): 0.931 -0.295 -0.057 1.477 -0.606 0.660 RESID 42 (Q): 3.096 -0.326 -0.247 0.177 -1.734 -0.203 RESID 43 (K): 7.806 -0.073 -0.179 -0.889 -0.162 -0.023 RESID 44 (G): 2.125 ----- -0.321 1.234 ----- 0.212 RESID 45 (D): 1.563 -0.113 -0.500 0.031 -0.666 0.258 RESID 46 (D): -1.073 -0.256 0.251 -0.985 -0.895 0.504 RESID 47 (F): 0.790 0.404 1.806 0.926 1.632 0.121 RESID 48 (V): 0.053 0.072 1.273 1.540 1.423 -0.276 RESID 49 (V): -1.735 0.801 0.413 -0.611 1.960 0.023 RESID 50 (T): 2.386 0.123 0.258 0.429 0.395 0.410 RESID 51 (S): 0.018 0.452 -0.077 0.470 -0.651 0.850 RESID 52 (K): -0.309 0.818 0.495 -0.258 2.648 0.793 RESID 53 (T): 2.457 0.184 0.559 1.128 -1.312 0.836 RESID 54 (P): ----- -0.141 0.979 2.650 0.536 ----- RESID 55 (R): -5.585 -0.034 -0.561 -0.381 0.008 0.167 RESID 56 (Q): -0.067 0.312 0.432 -0.106 0.404 -0.967 RESID 57 (T): 3.522 0.387 -1.341 -0.076 2.603 0.208 RESID 58 (V): 3.191 0.074 -0.367 0.585 2.010 0.140 RESID 59 (T): 7.907 0.030 -0.670 0.294 0.392 0.525 RESID 60 (N): -1.526 0.199 -0.483 0.638 3.016 -0.010 RESID 61 (S): -2.916 0.065 0.128 0.340 -0.358 0.199 RESID 62 (F): -0.013 0.083 -0.176 0.069 -0.180 -0.118 RESID 63 (T): 3.937 0.441 1.056 0.045 1.420 0.847 RESID 64 (L): -1.650 0.610 -0.203 -0.272 1.000 0.197 RESID 65 (G): -4.844 ----- -0.115 0.932 ----- 0.008 RESID 66 (K): 1.968 0.224 0.771 0.057 -1.582 -0.121 RESID 67 (E): 8.011 -0.360 -0.620 3.310 -0.266 0.331 RESID 68 (A): 2.697 0.218 0.823 -0.070 -0.543 -0.077 RESID 69 (D): -3.289 0.026 -1.970 0.192 0.561 -0.297 RESID 70 (I): 2.791 -0.079 1.083 -1.555 -0.687 -0.166 RESID 71 (T): 6.124 0.237 0.569 0.119 -0.168 0.607 RESID 72 (T): -3.333 -0.062 0.340 0.629 0.719 0.121 RESID 73 (M): 0.226 -0.304 0.947 2.210 2.983 1.573 RESID 74 (D): -6.249 0.181 -1.747 -1.550 -2.246 1.159 RESID 75 (G): -1.086 ----- 1.053 1.105 ----- -0.299 RESID 76 (K): -0.921 -0.099 0.377 0.907 -0.797 0.696 RESID 77 (K): -7.907 0.578 0.698 -1.754 0.081 -0.480 RESID 78 (L): -2.225 0.073 0.761 -0.039 -0.972 0.572 RESID 79 (K): -0.086 0.554 1.319 0.094 3.466 0.256 RESID 80 (C): -9.001 -0.077 -0.517 -0.868 15.804 -0.290 RESID 81 (T): -3.761 -0.355 -0.873 0.394 0.698 -0.014 RESID 82 (V): 6.395 0.022 -0.302 -0.671 -0.607 1.886 RESID 83 (H): 3.209 0.215 0.720 1.079 1.027 0.212 RESID 84 (L): -3.402 0.574 0.806 -0.426 2.025 0.372 RESID 85 (A): -1.556 0.011 0.254 0.139 0.263 0.200 RESID 86 (N): ----- 0.067 0.304 0.272 0.833 ----- RESID 87 (G): 1.545 ----- -0.097 0.351 ----- 0.100 RESID 88 (K): 0.943 0.170 1.097 1.496 0.280 0.239 RESID 89 (L): -0.861 0.327 1.653 0.736 1.585 0.587 RESID 90 (V): -1.908 1.230 1.388 -0.441 2.236 0.416 RESID 91 (C): -5.555 0.518 -0.275 -1.844 15.801 0.366 RESID 92 (K): 0.189 0.410 -1.319 -0.040 1.321 1.039 RESID 93 (S): -1.619 -0.050 -0.851 -1.920 2.193 -0.287 RESID 94 (E): -0.825 -0.223 0.968 1.494 -0.810 0.093 RESID 95 (K): -3.866 0.297 1.085 0.671 2.392 0.555 RESID 96 (F): -4.492 1.154 -0.158 0.110 1.978 -0.373 RESID 97 (S): -1.002 0.396 0.034 -0.164 0.129 -0.049 RESID 98 (H): 3.765 0.270 1.130 1.613 3.343 0.029 RESID 99 (E): -1.030 0.603 0.531 0.069 1.066 -0.449 RESID 101 (E): 1.040 0.410 ----- -0.180 1.803 -0.144 RESID 102 (V): -1.621 0.387 -0.129 -0.001 2.175 0.139 RESID 103 (K): 0.866 0.023 -0.323 0.394 0.419 -0.077 RESID 104 (G): -0.789 ----- 0.377 0.788 ----- 0.223 RESID 105 (N): 0.519 -0.002 ----- 0.389 -0.938 0.555 RESID 106 (E): 1.113 0.455 ----- 0.328 -0.705 0.162 RESID 107 (M): -1.732 0.046 ----- -0.442 2.136 -0.034 RESID 108 (V): 4.076 0.627 ----- 1.630 2.509 -0.138 RESID 109 (E): 2.215 -0.202 -0.942 0.274 1.006 0.272 RESID 110 (T): 1.701 -0.087 1.190 -0.131 -0.974 0.132 RESID 111 (I): 4.867 0.681 -0.459 1.315 0.300 0.597 RESID 112 (T): 5.997 0.998 1.190 -0.962 0.696 1.240 RESID 113 (F): 0.418 0.169 0.035 0.844 0.477 0.391 RESID 114 (G): 5.378 ----- 0.630 0.923 ----- -0.717 RESID 115 (G): -0.920 ----- 0.314 -0.094 ----- 0.379 RESID 116 (V): 1.994 0.049 -0.090 1.420 0.173 0.385 RESID 117 (T): -0.728 0.734 0.394 0.158 2.161 0.279 RESID 118 (L): 3.806 -0.048 0.017 -0.333 1.579 2.278 RESID 119 (I): -2.939 0.801 1.105 -1.114 1.549 -0.133 RESID 120 (R): 0.548 0.151 0.555 0.830 1.190 0.923 RESID 121 (R): 5.678 0.668 0.447 1.308 -1.138 1.047 RESID 122 (S): 2.032 0.145 0.034 1.454 1.270 0.597 RESID 123 (K): -3.064 0.467 0.033 -0.696 0.392 -0.582 RESID 124 (R): 0.255 -0.847 0.413 1.116 -1.122 -0.878 DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 115 Average Difference: -0.214 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 129 Average Difference: -0.165 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.790 ppm Count: 113 Average Difference: -0.177 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 122 Average Difference: -0.379 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 2.509 ppm Count: 114 Average Difference: -0.833 +/- 2.377 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 115 Average Difference: -0.253 +/- 0.538 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.939 -0.479 RESID 2 (F): C 175.900 175.900 176.692 -0.792 RESID 2 (F): CA 61.170 61.170 58.541 2.629 RESID 2 (F): CB 40.690 40.690 39.907 0.783 RESID 3 (S): N 111.380 111.380 115.679 -4.299 RESID 3 (S): HA 4.420 4.420 4.230 0.190 RESID 3 (S): C 174.700 174.700 174.635 0.065 RESID 3 (S): CA 60.000 60.000 59.757 0.243 RESID 3 (S): CB 64.140 64.140 62.267 1.873 RESID 3 (S): H 7.968 7.968 8.151 -0.183 RESID 4 (G): N 111.480 111.480 112.175 -0.695 RESID 4 (G): C 171.800 171.800 171.775 0.025 RESID 4 (G): CA 44.150 44.150 45.503 -1.353 RESID 4 (G): H 9.080 9.080 8.449 0.631 RESID 5 (T): N 117.770 117.770 113.146 4.624 RESID 5 (T): HA 4.980 4.980 5.103 -0.123 RESID 5 (T): C 173.190 173.190 173.049 0.141 RESID 5 (T): CA 62.930 62.930 60.234 2.696 RESID 5 (T): CB 69.310 69.310 70.711 -1.401 RESID 5 (T): H 8.270 8.270 7.886 0.384 RESID 6 (W): N 127.500 127.500 125.804 1.696 RESID 6 (W): HA 5.130 5.130 5.251 -0.121 RESID 6 (W): CA 55.300 55.300 55.415 -0.115 RESID 6 (W): CB 32.290 32.290 31.275 1.015 RESID 6 (W): H 9.560 9.560 8.929 0.631 RESID 7 (Q): HA 4.970 4.970 4.781 0.189 RESID 7 (Q): C 175.900 175.900 174.613 1.287 RESID 7 (Q): CA 54.720 54.720 54.522 0.198 RESID 7 (Q): CB 32.400 32.400 30.432 1.968 RESID 8 (V): N 131.400 131.400 127.812 3.588 RESID 8 (V): HA 4.450 4.450 5.066 -0.616 RESID 8 (V): CA 63.500 63.500 60.485 3.015 RESID 8 (V): CB 32.300 32.300 34.003 -1.703 RESID 8 (V): H 8.270 8.270 8.659 -0.389 RESID 9 (Y): N 123.300 123.300 122.841 0.459 RESID 9 (Y): HA 5.140 5.140 4.861 0.279 RESID 9 (Y): C 174.600 174.600 173.156 1.444 RESID 9 (Y): CA 56.600 56.600 56.120 0.480 RESID 9 (Y): CB 40.880 40.880 40.198 0.682 RESID 9 (Y): H 9.570 9.570 9.290 0.280 RESID 10 (A): N 125.800 125.800 125.858 -0.058 RESID 10 (A): HA 4.680 4.680 4.297 0.383 RESID 10 (A): C 175.200 175.200 175.777 -0.577 RESID 10 (A): CA 51.780 51.780 52.403 -0.623 RESID 10 (A): CB 22.070 22.070 20.823 1.247 RESID 10 (A): H 7.330 7.330 8.117 -0.787 RESID 11 (Q): N 118.300 118.300 120.607 -2.307 RESID 11 (Q): HA 5.370 5.370 4.523 0.847 RESID 11 (Q): C 174.700 174.700 176.229 -1.529 RESID 11 (Q): CA 54.460 54.460 55.309 -0.849 RESID 11 (Q): CB 32.870 32.870 28.920 3.950 RESID 11 (Q): H 8.700 8.700 8.663 0.037 RESID 12 (E): N 123.800 123.800 119.508 4.292 RESID 12 (E): HA 4.600 4.600 4.409 0.191 RESID 12 (E): C 175.700 175.700 176.978 -1.278 RESID 12 (E): CA 55.300 55.300 55.276 0.024 RESID 12 (E): CB 31.760 31.760 30.384 1.375 RESID 12 (E): H 9.130 9.130 8.372 0.758 RESID 13 (N): N 117.550 117.550 120.036 -2.486 RESID 13 (N): HA 4.790 4.790 4.687 0.103 RESID 13 (N): C 175.600 175.600 175.105 0.495 RESID 13 (N): CA 54.100 54.100 53.432 0.668 RESID 13 (N): CB 37.100 37.100 36.679 0.421 RESID 13 (N): H 9.130 9.130 8.921 0.209 RESID 14 (Y): N 118.280 118.280 124.081 -5.801 RESID 14 (Y): HA 4.360 4.360 4.332 0.028 RESID 14 (Y): C 176.500 176.500 176.406 0.094 RESID 14 (Y): CA 60.590 60.590 62.370 -1.780 RESID 14 (Y): CB 39.450 39.450 39.480 -0.029 RESID 14 (Y): H 7.900 7.900 8.728 -0.828 RESID 15 (E): N 118.600 118.600 118.590 0.010 RESID 15 (E): HA 3.550 3.550 4.031 -0.481 RESID 15 (E): C 178.500 178.500 178.419 0.081 RESID 15 (E): CA 61.170 61.170 59.681 1.490 RESID 15 (E): CB 28.700 28.700 28.750 -0.050 RESID 15 (E): H 8.960 8.960 9.101 -0.141 RESID 16 (E): N 118.800 118.800 119.447 -0.647 RESID 16 (E): HA 3.880 3.880 4.131 -0.251 RESID 16 (E): C 178.600 178.600 178.294 0.306 RESID 16 (E): CA 60.300 60.300 58.633 1.667 RESID 16 (E): CB 28.600 28.600 29.619 -1.019 RESID 16 (E): H 9.090 9.090 8.463 0.627 RESID 17 (F): N 124.200 124.200 120.004 4.196 RESID 17 (F): HA 3.960 3.960 4.263 -0.303 RESID 17 (F): C 176.400 176.400 177.542 -1.142 RESID 17 (F): CA 62.350 62.350 59.336 3.014 RESID 17 (F): CB 40.380 40.380 38.804 1.576 RESID 17 (F): H 8.410 8.410 7.441 0.969 RESID 18 (L): N 116.400 116.400 119.739 -3.339 RESID 18 (L): HA 3.780 3.780 3.483 0.297 RESID 18 (L): C 178.800 178.800 178.400 0.400 RESID 18 (L): CA 58.240 58.240 57.949 0.291 RESID 18 (L): CB 41.220 41.220 41.077 0.143 RESID 18 (L): H 8.200 8.200 7.903 0.297 RESID 19 (K): N 116.590 116.590 116.302 0.288 RESID 19 (K): HA 4.040 4.040 4.087 -0.047 RESID 19 (K): C 179.800 179.800 179.010 0.790 RESID 19 (K): CA 58.820 58.820 58.735 0.085 RESID 19 (K): CB 32.150 32.150 31.939 0.211 RESID 19 (K): H 7.790 7.790 7.662 0.128 RESID 20 (A): N 126.110 126.110 121.323 4.787 RESID 20 (A): HA 4.160 4.160 4.288 -0.128 RESID 20 (A): C 178.600 178.600 178.053 0.547 RESID 20 (A): CA 55.300 55.300 53.824 1.476 RESID 20 (A): CB 17.700 17.700 18.842 -1.142 RESID 20 (A): H 7.990 7.990 7.539 0.451 RESID 21 (L): N 117.110 117.110 116.781 0.329 RESID 21 (L): HA 3.688 3.688 4.382 -0.694 RESID 21 (L): C 176.100 176.100 176.013 0.087 RESID 21 (L): CA 55.400 55.400 53.897 1.503 RESID 21 (L): CB 42.700 42.700 41.857 0.843 RESID 21 (L): H 7.380 7.380 7.113 0.267 RESID 22 (A): N 118.800 118.800 119.404 -0.604 RESID 22 (A): HA 3.985 3.985 3.937 0.048 RESID 22 (A): C 177.000 177.000 176.767 0.233 RESID 22 (A): CA 52.370 52.370 52.581 -0.211 RESID 22 (A): CB 15.960 15.960 16.701 -0.741 RESID 22 (A): H 7.920 7.920 7.319 0.601 RESID 23 (L): N 118.470 118.470 119.628 -1.158 RESID 23 (L): HA 4.425 4.425 4.362 0.063 RESID 23 (L): C 174.500 174.500 174.878 -0.378 RESID 23 (L): CA 54.130 54.130 52.836 1.294 RESID 23 (L): CB 41.220 41.220 42.153 -0.933 RESID 23 (L): H 6.950 6.950 7.383 -0.433 RESID 24 (P): HA 4.475 4.475 4.476 -0.001 RESID 24 (P): C 177.500 177.500 177.335 0.165 RESID 24 (P): CA 62.940 62.940 62.723 0.217 RESID 24 (P): CB 32.600 32.600 32.440 0.160 RESID 25 (E): N 122.500 122.500 123.612 -1.112 RESID 25 (E): HA 3.860 3.860 3.876 -0.016 RESID 25 (E): C 177.900 177.900 178.333 -0.433 RESID 25 (E): CA 60.100 60.100 59.698 0.402 RESID 25 (E): CB 29.690 29.690 29.407 0.283 RESID 25 (E): H 8.840 8.840 8.969 -0.129 RESID 26 (D): N 117.110 117.110 119.136 -2.026 RESID 26 (D): HA 4.360 4.360 4.430 -0.070 RESID 26 (D): C 177.900 177.900 178.827 -0.927 RESID 26 (D): CA 57.080 57.080 57.017 0.063 RESID 26 (D): CB 40.040 40.040 40.461 -0.421 RESID 26 (D): H 8.920 8.920 8.314 0.606 RESID 27 (L): N 121.990 121.990 121.512 0.478 RESID 27 (L): HA 4.270 4.270 4.126 0.144 RESID 27 (L): C 178.070 178.070 178.504 -0.434 RESID 27 (L): CA 57.650 57.650 57.189 0.461 RESID 27 (L): CB 42.230 42.230 42.255 -0.025 RESID 27 (L): H 7.220 7.220 7.500 -0.280 RESID 28 (I): N 120.350 120.350 118.251 2.099 RESID 28 (I): HA 3.317 3.317 3.646 -0.329 RESID 28 (I): C 177.400 177.400 177.865 -0.465 RESID 28 (I): CA 67.040 67.040 64.824 2.216 RESID 28 (I): CB 37.110 37.110 37.390 -0.280 RESID 28 (I): H 7.900 7.900 8.051 -0.151 RESID 29 (K): N 117.110 117.110 118.528 -1.418 RESID 29 (K): HA 3.947 3.947 4.240 -0.293 RESID 29 (K): C 178.900 178.900 177.683 1.217 RESID 29 (K): CA 60.000 60.000 58.640 1.360 RESID 29 (K): CB 32.390 32.390 32.890 -0.500 RESID 29 (K): H 7.850 7.850 7.731 0.119 RESID 30 (M): N 117.110 117.110 117.546 -0.436 RESID 30 (M): HA 4.320 4.320 4.433 -0.113 RESID 30 (M): C 177.500 177.500 178.385 -0.885 RESID 30 (M): CA 57.650 57.650 57.891 -0.241 RESID 30 (M): CB 32.970 32.970 33.308 -0.338 RESID 30 (M): H 7.450 7.450 7.430 0.020 RESID 31 (A): N 120.480 120.480 122.096 -1.616 RESID 31 (A): HA 4.270 4.270 4.084 0.186 RESID 31 (A): CA 53.545 53.545 55.195 -1.650 RESID 31 (A): CB 19.290 19.290 18.463 0.827 RESID 31 (A): H 8.420 8.420 8.799 -0.379 RESID 32 (R): N 122.170 122.170 115.600 6.570 RESID 32 (R): HA 4.109 4.109 3.861 0.248 RESID 32 (R): C 176.500 176.500 176.976 -0.476 RESID 32 (R): CA 61.170 61.170 58.387 2.783 RESID 32 (R): CB 30.600 30.600 29.834 0.766 RESID 32 (R): H 7.770 7.770 7.925 -0.155 RESID 33 (D): N 116.550 116.550 119.059 -2.509 RESID 33 (D): HA 4.920 4.920 4.624 0.296 RESID 33 (D): C 175.900 175.900 175.941 -0.041 RESID 33 (D): CA 54.130 54.130 54.567 -0.437 RESID 33 (D): CB 41.760 41.760 42.537 -0.777 RESID 33 (D): H 8.330 8.330 7.905 0.425 RESID 34 (I): N 120.060 120.060 122.223 -2.163 RESID 34 (I): HA 4.120 4.120 3.958 0.162 RESID 34 (I): C 176.100 176.100 174.675 1.425 RESID 34 (I): CA 61.170 61.170 62.342 -1.172 RESID 34 (I): CB 37.860 37.860 36.992 0.868 RESID 34 (I): H 7.240 7.240 7.576 -0.336 RESID 35 (K): N 131.170 131.170 126.492 4.678 RESID 35 (K): HA 4.700 4.700 4.837 -0.137 RESID 35 (K): C 173.700 173.700 174.459 -0.759 RESID 35 (K): CA 52.970 52.970 53.985 -1.015 RESID 35 (K): CB 32.750 32.750 32.304 0.445 RESID 35 (K): H 8.980 8.980 8.118 0.862 RESID 36 (P): HA 4.510 4.510 4.505 0.005 RESID 36 (P): CA 63.523 63.523 62.283 1.240 RESID 36 (P): CB 32.840 32.840 33.697 -0.856 RESID 37 (I): HA 4.920 4.920 4.226 0.694 RESID 37 (I): C 175.500 175.500 175.332 0.168 RESID 37 (I): CA 60.588 60.588 59.840 0.749 RESID 37 (I): CB 40.630 40.630 39.349 1.281 RESID 38 (V): N 129.000 129.000 129.609 -0.609 RESID 38 (V): HA 5.120 5.120 4.180 0.940 RESID 38 (V): C 175.100 175.100 174.941 0.159 RESID 38 (V): CA 61.176 61.176 62.243 -1.067 RESID 38 (V): CB 34.850 34.850 32.001 2.849 RESID 38 (V): H 9.540 9.540 9.098 0.442 RESID 39 (E): N 128.350 128.350 129.346 -0.996 RESID 39 (E): HA 5.440 5.440 4.604 0.836 RESID 39 (E): C 176.000 176.000 174.699 1.301 RESID 39 (E): CA 54.720 54.720 56.588 -1.868 RESID 39 (E): CB 32.410 32.410 31.123 1.287 RESID 39 (E): H 9.590 9.590 8.269 1.321 RESID 40 (I): N 126.110 126.110 125.876 0.234 RESID 40 (I): HA 5.050 5.050 5.140 -0.090 RESID 40 (I): C 175.800 175.800 173.225 2.575 RESID 40 (I): CA 61.330 61.330 58.799 2.531 RESID 40 (I): CB 40.160 40.160 42.228 -2.068 RESID 40 (I): H 9.630 9.630 8.354 1.276 RESID 41 (Q): N 128.360 128.360 126.454 1.906 RESID 41 (Q): HA 4.720 4.720 4.800 -0.080 RESID 41 (Q): C 173.900 173.900 173.138 0.762 RESID 41 (Q): CA 54.940 54.940 54.181 0.759 RESID 41 (Q): CB 31.820 31.820 32.241 -0.421 RESID 41 (Q): H 9.270 9.270 8.709 0.561 RESID 42 (Q): N 126.110 126.110 121.484 4.626 RESID 42 (Q): HA 4.380 4.380 4.690 -0.310 RESID 42 (Q): C 174.700 174.700 174.787 -0.087 RESID 42 (Q): CA 54.150 54.150 53.967 0.183 RESID 42 (Q): CB 30.000 30.000 31.464 -1.464 RESID 42 (Q): H 8.250 8.250 8.336 -0.086 RESID 43 (K): N 130.610 130.610 119.434 11.176 RESID 43 (K): HA 4.460 4.460 4.523 -0.063 RESID 43 (K): C 176.030 176.030 175.479 0.551 RESID 43 (K): CA 55.306 55.306 55.309 -0.004 RESID 43 (K): CB 33.270 33.270 33.417 -0.147 RESID 43 (K): H 8.820 8.820 8.278 0.542 RESID 44 (G): N 117.110 117.110 108.431 8.679 RESID 44 (G): C 174.300 174.300 173.472 0.828 RESID 44 (G): CA 47.480 47.480 45.172 2.308 RESID 44 (G): H 8.940 8.940 7.939 1.001 RESID 45 (D): N 127.799 127.799 122.284 5.515 RESID 45 (D): HA 4.870 4.870 5.015 -0.145 RESID 45 (D): C 174.700 174.700 175.373 -0.673 RESID 45 (D): CA 54.719 54.719 54.971 -0.251 RESID 45 (D): CB 41.270 41.270 41.882 -0.612 RESID 45 (D): H 8.870 8.870 8.601 0.269 RESID 46 (D): N 120.480 120.480 119.052 1.428 RESID 46 (D): HA 5.230 5.230 5.258 -0.028 RESID 46 (D): C 175.070 175.070 175.223 -0.153 RESID 46 (D): CA 54.132 54.132 53.830 0.303 RESID 46 (D): CB 41.570 41.570 41.464 0.106 RESID 46 (D): H 8.060 8.060 7.889 0.171 RESID 47 (F): N 122.730 122.730 119.385 3.345 RESID 47 (F): HA 5.090 5.090 4.906 0.184 RESID 47 (F): C 176.400 176.400 174.753 1.647 RESID 47 (F): CA 56.420 56.420 55.671 0.749 RESID 47 (F): CB 44.150 44.150 43.042 1.108 RESID 47 (F): H 9.296 9.296 9.000 0.296 RESID 48 (V): N 121.690 121.690 121.351 0.339 RESID 48 (V): HA 4.500 4.500 4.374 0.126 RESID 48 (V): C 175.700 175.700 174.512 1.188 RESID 48 (V): CA 62.930 62.930 61.641 1.289 RESID 48 (V): CB 34.670 34.670 33.607 1.063 RESID 48 (V): H 8.520 8.520 9.028 -0.508 RESID 49 (V): N 127.200 127.200 129.203 -2.003 RESID 49 (V): HA 5.250 5.250 4.414 0.836 RESID 49 (V): C 175.700 175.700 175.177 0.523 RESID 49 (V): CA 61.180 61.180 62.179 -0.999 RESID 49 (V): CB 34.660 34.660 32.869 1.791 RESID 49 (V): H 9.330 9.330 9.271 0.059 RESID 50 (T): N 128.500 128.500 126.738 1.762 RESID 50 (T): HA 5.430 5.430 5.186 0.244 RESID 50 (T): C 173.810 173.810 173.556 0.254 RESID 50 (T): CA 61.530 61.530 61.196 0.334 RESID 50 (T): CB 70.760 70.760 69.622 1.138 RESID 50 (T): H 9.730 9.730 9.469 0.261 RESID 51 (S): N 122.730 122.730 123.297 -0.567 RESID 51 (S): HA 5.430 5.430 4.945 0.485 RESID 51 (S): C 173.800 173.800 174.149 -0.349 RESID 51 (S): CA 57.060 57.060 57.014 0.047 RESID 51 (S): CB 64.550 64.550 64.396 0.154 RESID 51 (S): H 9.190 9.190 8.482 0.708 RESID 52 (K): N 125.550 125.550 126.761 -1.211 RESID 52 (K): HA 5.310 5.310 4.411 0.899 RESID 52 (K): C 175.900 175.900 175.592 0.308 RESID 52 (K): CA 56.120 56.120 56.670 -0.550 RESID 52 (K): CB 36.130 36.130 33.509 2.621 RESID 52 (K): H 9.490 9.490 8.674 0.816 RESID 53 (T): N 115.980 115.980 112.885 3.095 RESID 53 (T): HA 5.024 5.024 4.779 0.245 RESID 53 (T): C 173.400 173.400 173.330 0.070 RESID 53 (T): CA 59.140 59.140 58.183 0.957 RESID 53 (T): CB 69.300 69.300 70.909 -1.609 RESID 53 (T): H 8.760 8.760 8.034 0.726 RESID 54 (P): HA 4.350 4.350 4.380 -0.030 RESID 54 (P): C 177.200 177.200 176.940 0.260 RESID 54 (P): CA 66.458 66.458 64.425 2.033 RESID 54 (P): CB 32.400 32.400 32.038 0.363 RESID 55 (R): N 111.480 111.480 117.944 -6.464 RESID 55 (R): HA 4.510 4.510 4.512 -0.002 RESID 55 (R): C 175.800 175.800 176.581 -0.781 RESID 55 (R): CA 55.893 55.893 56.619 -0.726 RESID 55 (R): CB 32.520 32.520 32.129 0.391 RESID 55 (R): H 8.010 8.010 7.734 0.276 RESID 56 (Q): N 118.230 118.230 117.426 0.804 RESID 56 (Q): HA 4.830 4.830 4.524 0.306 RESID 56 (Q): C 174.200 174.200 174.226 -0.026 RESID 56 (Q): CA 55.610 55.610 55.344 0.266 RESID 56 (Q): CB 32.880 32.880 31.845 1.035 RESID 56 (Q): H 7.530 7.530 8.222 -0.692 RESID 57 (T): N 120.480 120.480 119.920 0.560 RESID 57 (T): HA 5.330 5.330 4.646 0.684 RESID 57 (T): C 174.000 174.000 175.153 -1.153 RESID 57 (T): CA 61.760 61.760 62.964 -1.204 RESID 57 (T): CB 71.500 71.500 69.476 2.024 RESID 57 (T): H 8.610 8.610 8.418 0.192 RESID 58 (V): N 125.200 125.200 124.414 0.786 RESID 58 (V): HA 4.540 4.540 4.650 -0.110 RESID 58 (V): C 174.400 174.400 174.273 0.127 RESID 58 (V): CA 61.170 61.170 59.718 1.452 RESID 58 (V): CB 35.560 35.560 34.989 0.571 RESID 58 (V): H 8.830 8.830 8.844 -0.014 RESID 59 (T): N 125.500 125.500 118.548 6.952 RESID 59 (T): HA 5.260 5.260 5.064 0.196 RESID 59 (T): C 173.400 173.400 173.804 -0.404 RESID 59 (T): CA 61.980 61.980 61.529 0.451 RESID 59 (T): CB 71.150 71.150 70.395 0.755 RESID 59 (T): H 8.870 8.870 8.229 0.641 RESID 60 (N): N 124.700 124.700 126.121 -1.421 RESID 60 (N): HA 5.270 5.270 5.114 0.156 RESID 60 (N): C 173.300 173.300 173.883 -0.583 RESID 60 (N): CA 53.000 53.000 52.578 0.422 RESID 60 (N): CB 44.700 44.700 41.664 3.036 RESID 60 (N): H 9.180 9.180 9.155 0.025 RESID 61 (S): N 115.980 115.980 118.921 -2.941 RESID 61 (S): HA 5.430 5.430 5.434 -0.004 RESID 61 (S): C 173.300 173.300 173.461 -0.161 RESID 61 (S): CA 57.060 57.060 56.994 0.066 RESID 61 (S): CB 65.590 65.590 66.110 -0.520 RESID 61 (S): H 8.840 8.840 8.737 0.103 RESID 62 (F): N 117.670 117.670 116.883 0.787 RESID 62 (F): HA 5.020 5.020 5.105 -0.085 RESID 62 (F): C 173.100 173.100 173.413 -0.313 RESID 62 (F): CA 56.590 56.590 56.617 -0.027 RESID 62 (F): CB 40.030 40.030 40.301 -0.271 RESID 62 (F): H 8.235 8.235 8.551 -0.316 RESID 63 (T): N 119.920 119.920 115.421 4.499 RESID 63 (T): HA 5.500 5.500 5.085 0.415 RESID 63 (T): C 175.600 175.600 174.276 1.324 RESID 63 (T): CA 61.170 61.170 61.424 -0.254 RESID 63 (T): CB 72.320 72.320 71.103 1.217 RESID 63 (T): H 9.650 9.650 8.835 0.815 RESID 64 (L): N 126.300 126.300 127.581 -1.281 RESID 64 (L): HA 4.430 4.430 3.967 0.463 RESID 64 (L): C 178.000 178.000 178.469 -0.469 RESID 64 (L): CA 56.100 56.100 56.106 -0.006 RESID 64 (L): CB 41.330 41.330 40.904 0.426 RESID 64 (L): H 9.280 9.280 9.083 0.197 RESID 65 (G): N 107.520 107.520 112.834 -5.314 RESID 65 (G): C 173.800 173.800 173.394 0.406 RESID 65 (G): CA 45.780 45.780 45.088 0.692 RESID 65 (G): H 9.110 9.110 9.210 -0.100 RESID 66 (K): N 121.600 121.600 120.243 1.357 RESID 66 (K): HA 4.780 4.780 4.539 0.241 RESID 66 (K): C 175.600 175.600 175.328 0.272 RESID 66 (K): CA 54.100 54.100 54.800 -0.700 RESID 66 (K): CB 34.620 34.620 35.583 -0.963 RESID 66 (K): H 7.910 7.910 7.845 0.065 RESID 67 (E): N 129.400 129.400 124.785 4.615 RESID 67 (E): HA 4.070 4.070 4.188 -0.118 RESID 67 (E): C 175.030 175.030 175.062 -0.032 RESID 67 (E): CA 59.220 59.220 56.832 2.388 RESID 67 (E): CB 30.400 30.400 29.877 0.523 RESID 67 (E): H 8.940 8.940 8.778 0.162 RESID 68 (A): N 130.940 130.940 130.054 0.886 RESID 68 (A): HA 4.900 4.900 4.688 0.212 RESID 68 (A): C 176.000 176.000 175.597 0.403 RESID 68 (A): CA 51.000 51.000 50.645 0.355 RESID 68 (A): CB 22.440 22.440 22.101 0.339 RESID 68 (A): H 8.660 8.660 8.051 0.609 RESID 69 (D): N 120.500 120.500 122.691 -2.191 RESID 69 (D): HA 5.000 5.000 4.788 0.212 RESID 69 (D): C 174.400 174.400 176.108 -1.708 RESID 69 (D): CA 54.670 54.670 54.249 0.420 RESID 69 (D): CB 41.930 41.930 41.248 0.682 RESID 69 (D): H 8.330 8.330 8.613 -0.282 RESID 70 (I): N 125.540 125.540 121.834 3.706 RESID 70 (I): HA 4.510 4.510 4.624 -0.114 RESID 70 (I): C 175.300 175.300 174.043 1.257 RESID 70 (I): CA 57.690 57.690 59.599 -1.909 RESID 70 (I): CB 40.040 40.040 41.194 -1.154 RESID 70 (I): H 8.850 8.850 8.395 0.455 RESID 71 (T): N 123.860 123.860 117.725 6.135 RESID 71 (T): HA 5.240 5.240 4.803 0.437 RESID 71 (T): C 174.600 174.600 174.118 0.482 RESID 71 (T): CA 61.610 61.610 61.407 0.203 RESID 71 (T): CB 70.370 70.370 70.760 -0.390 RESID 71 (T): H 9.460 9.460 8.152 1.308 RESID 72 (T): N 115.980 115.980 120.247 -4.267 RESID 72 (T): HA 4.550 4.550 4.537 0.013 RESID 72 (T): C 177.300 177.300 176.651 0.649 RESID 72 (T): CA 60.550 60.550 60.571 -0.021 RESID 72 (T): CB 70.710 70.710 70.364 0.346 RESID 72 (T): H 8.700 8.700 8.138 0.562 RESID 73 (M): N 119.830 119.830 123.710 -3.880 RESID 73 (M): HA 4.110 4.110 4.409 -0.299 RESID 73 (M): C 176.200 176.200 176.340 -0.140 RESID 73 (M): CA 58.900 58.900 57.438 1.462 RESID 73 (M): CB 34.760 34.760 31.184 3.575 RESID 73 (M): H 10.360 10.360 8.516 1.844 RESID 74 (D): N 112.220 112.220 120.742 -8.522 RESID 74 (D): HA 4.800 4.800 4.495 0.305 RESID 74 (D): C 175.600 175.600 177.205 -1.605 RESID 74 (D): CA 52.630 52.630 54.684 -2.054 RESID 74 (D): CB 38.870 38.870 41.488 -2.618 RESID 74 (D): H 8.680 8.680 7.754 0.926 RESID 75 (G): N 108.040 108.040 106.711 1.329 RESID 75 (G): C 175.000 175.000 173.696 1.304 RESID 75 (G): CA 46.400 46.400 44.822 1.578 RESID 75 (G): H 7.600 7.600 7.677 -0.077 RESID 76 (K): N 120.500 120.500 120.789 -0.289 RESID 76 (K): HA 4.440 4.440 4.561 -0.121 RESID 76 (K): C 175.400 175.400 175.536 -0.136 RESID 76 (K): CA 55.240 55.240 54.486 0.754 RESID 76 (K): CB 33.500 33.500 34.454 -0.954 RESID 76 (K): H 8.260 8.260 7.764 0.496 RESID 77 (K): N 119.300 119.300 124.933 -5.633 RESID 77 (K): HA 5.370 5.370 4.451 0.919 RESID 77 (K): C 176.100 176.100 176.382 -0.282 RESID 77 (K): CA 54.360 54.360 55.425 -1.065 RESID 77 (K): CB 32.840 32.840 31.598 1.242 RESID 77 (K): H 8.130 8.130 8.468 -0.338 RESID 78 (L): N 123.860 123.860 125.932 -2.072 RESID 78 (L): HA 4.910 4.910 4.748 0.162 RESID 78 (L): C 175.600 175.600 175.491 0.109 RESID 78 (L): CA 53.170 53.170 54.144 -0.974 RESID 78 (L): CB 45.780 45.780 46.021 -0.241 RESID 78 (L): H 9.028 9.028 8.131 0.897 RESID 79 (K): N 119.280 119.280 120.646 -1.366 RESID 79 (K): HA 5.615 5.615 4.965 0.650 RESID 79 (K): C 176.600 176.600 175.462 1.138 RESID 79 (K): CA 55.000 55.000 55.419 -0.419 RESID 79 (K): CB 36.850 36.850 33.852 2.998 RESID 79 (K): H 8.240 8.240 8.302 -0.062 RESID 80 (C): N 115.980 115.980 124.795 -8.815 RESID 80 (C): HA 4.700 4.700 4.757 -0.057 RESID 80 (C): C 173.500 173.500 174.549 -1.049 RESID 80 (C): CA 56.500 56.500 58.137 -1.637 RESID 80 (C): CB 45.700 45.700 28.234 17.466 RESID 80 (C): H 8.306 8.306 8.464 -0.158 RESID 81 (T): N 122.000 122.000 126.452 -4.452 RESID 81 (T): HA 4.303 4.303 4.540 -0.237 RESID 81 (T): C 173.100 173.100 174.053 -0.953 RESID 81 (T): CA 62.460 62.460 61.862 0.598 RESID 81 (T): CB 68.200 68.200 67.867 0.333 RESID 81 (T): H 8.840 8.840 8.757 0.083 RESID 82 (V): N 132.160 132.160 125.728 6.432 RESID 82 (V): HA 4.449 4.449 4.333 0.116 RESID 82 (V): C 175.100 175.100 175.484 -0.384 RESID 82 (V): CA 61.760 61.760 61.849 -0.089 RESID 82 (V): CB 31.200 31.200 31.361 -0.161 RESID 82 (V): H 9.520 9.520 7.638 1.882 RESID 83 (H): N 123.860 123.860 122.030 1.830 RESID 83 (H): HA 5.009 5.009 4.822 0.187 RESID 83 (H): C 173.500 173.500 172.554 0.946 RESID 83 (H): CA 55.300 55.300 54.149 1.151 RESID 83 (H): CB 33.400 33.400 32.877 0.523 RESID 83 (H): H 8.740 8.740 9.166 -0.426 RESID 84 (L): N 121.600 121.600 124.475 -2.875 RESID 84 (L): HA 5.420 5.420 4.604 0.816 RESID 84 (L): C 176.500 176.500 175.443 1.057 RESID 84 (L): CA 53.790 53.790 54.259 -0.469 RESID 84 (L): CB 44.740 44.740 42.878 1.862 RESID 84 (L): H 8.850 8.850 8.476 0.374 RESID 85 (A): N 128.800 128.800 130.442 -1.642 RESID 85 (A): HA 4.750 4.750 4.653 0.097 RESID 85 (A): C 177.000 177.000 176.707 0.293 RESID 85 (A): CA 51.480 51.480 51.161 0.319 RESID 85 (A): CB 20.910 20.910 20.442 0.468 RESID 85 (A): H 9.230 9.230 8.879 0.351 RESID 86 (N): HA 4.430 4.430 4.343 0.087 RESID 86 (N): C 175.400 175.400 175.195 0.205 RESID 86 (N): CA 54.140 54.140 53.947 0.193 RESID 86 (N): CB 37.550 37.550 37.199 0.351 RESID 87 (G): N 103.430 103.430 101.158 2.272 RESID 87 (G): C 173.800 173.800 173.907 -0.107 RESID 87 (G): CA 45.670 45.670 45.222 0.448 RESID 87 (G): H 8.620 8.620 8.555 0.065 RESID 88 (K): N 120.490 120.490 120.824 -0.334 RESID 88 (K): HA 5.120 5.120 4.882 0.238 RESID 88 (K): C 175.500 175.500 175.003 0.497 RESID 88 (K): CA 55.140 55.140 54.486 0.654 RESID 88 (K): CB 34.610 34.610 34.615 -0.005 RESID 88 (K): H 7.880 7.880 7.710 0.170 RESID 89 (L): N 124.420 124.420 126.556 -2.136 RESID 89 (L): HA 4.730 4.730 4.225 0.505 RESID 89 (L): C 176.700 176.700 175.241 1.459 RESID 89 (L): CA 54.500 54.500 54.814 -0.314 RESID 89 (L): CB 44.150 44.150 42.040 2.110 RESID 89 (L): H 8.780 8.780 8.585 0.195 RESID 90 (V): N 122.500 122.500 124.168 -1.668 RESID 90 (V): HA 5.420 5.420 4.582 0.838 RESID 90 (V): C 175.200 175.200 173.721 1.479 RESID 90 (V): CA 60.350 60.350 59.703 0.647 RESID 90 (V): CB 35.930 35.930 34.944 0.987 RESID 90 (V): H 9.050 9.050 8.656 0.394 RESID 91 (C): N 123.100 123.100 126.611 -3.511 RESID 91 (C): HA 5.370 5.370 4.885 0.485 RESID 91 (C): C 172.700 172.700 173.327 -0.627 RESID 91 (C): CA 55.230 55.230 58.106 -2.876 RESID 91 (C): CB 42.970 42.970 28.570 14.400 RESID 91 (C): H 8.820 8.820 8.957 -0.137 RESID 92 (K): N 128.900 128.900 128.156 0.744 RESID 92 (K): HA 5.000 5.000 4.832 0.168 RESID 92 (K): C 174.270 174.270 175.582 -1.312 RESID 92 (K): CA 55.360 55.360 55.384 -0.024 RESID 92 (K): CB 35.960 35.960 34.227 1.733 RESID 92 (K): H 9.450 9.450 8.630 0.820 RESID 93 (S): N 119.300 119.300 121.686 -2.386 RESID 93 (S): HA 4.710 4.710 4.665 0.045 RESID 93 (S): C 174.200 174.200 175.136 -0.936 RESID 93 (S): CA 55.430 55.430 57.516 -2.086 RESID 93 (S): CB 66.460 66.460 64.040 2.420 RESID 93 (S): H 8.620 8.620 8.477 0.143 RESID 94 (E): N 119.900 119.900 120.954 -1.054 RESID 94 (E): HA 4.090 4.090 4.287 -0.197 RESID 94 (E): C 177.600 177.600 176.532 1.068 RESID 94 (E): CA 59.440 59.440 58.318 1.122 RESID 94 (E): CB 29.360 29.360 29.574 -0.214 RESID 94 (E): H 8.670 8.670 8.584 0.086 RESID 95 (K): N 113.500 113.500 117.598 -4.098 RESID 95 (K): HA 4.430 4.430 4.179 0.251 RESID 95 (K): C 175.980 175.980 175.108 0.872 RESID 95 (K): CA 56.180 56.180 55.656 0.524 RESID 95 (K): CB 35.220 35.220 32.722 2.498 RESID 95 (K): H 8.300 8.300 7.919 0.381 RESID 96 (F): N 113.270 113.270 117.183 -3.913 RESID 96 (F): HA 5.860 5.860 4.722 1.138 RESID 96 (F): C 173.900 173.900 174.189 -0.289 RESID 96 (F): CA 55.890 55.890 55.501 0.389 RESID 96 (F): CB 43.560 43.560 41.924 1.636 RESID 96 (F): H 7.000 7.000 7.416 -0.416 RESID 97 (S): N 112.050 112.050 113.540 -1.490 RESID 97 (S): HA 5.220 5.220 4.709 0.511 RESID 97 (S): C 172.560 172.560 172.403 0.157 RESID 97 (S): CA 57.870 57.870 58.117 -0.247 RESID 97 (S): CB 65.990 65.990 64.695 1.295 RESID 97 (S): H 8.790 8.790 8.813 -0.023 RESID 98 (H): N 126.300 126.300 126.416 -0.116 RESID 98 (H): HA 5.190 5.190 4.890 0.300 RESID 98 (H): C 174.500 174.500 173.388 1.112 RESID 98 (H): CA 56.260 56.260 54.602 1.658 RESID 98 (H): CB 36.270 36.270 31.962 4.308 RESID 98 (H): H 9.190 9.190 8.992 0.198 RESID 99 (E): N 126.670 126.670 128.054 -1.384 RESID 99 (E): HA 5.390 5.390 4.816 0.574 RESID 99 (E): C 175.400 175.400 174.966 0.434 RESID 99 (E): CA 55.000 55.000 54.888 0.112 RESID 99 (E): CB 34.000 34.000 32.089 1.911 RESID 99 (E): H 8.350 8.350 8.294 0.056 RESID 101 (E): N 125.500 125.500 119.608 5.892 RESID 101 (E): HA 5.160 5.160 4.615 0.545 RESID 101 (E): CA 54.090 54.090 55.600 -1.510 RESID 101 (E): CB 34.800 34.800 33.355 1.445 RESID 101 (E): H 8.900 8.900 8.414 0.486 RESID 102 (V): N 124.420 124.420 125.260 -0.840 RESID 102 (V): HA 4.630 4.630 4.321 0.309 RESID 102 (V): C 175.200 175.200 175.773 -0.573 RESID 102 (V): CA 61.380 61.380 61.183 0.197 RESID 102 (V): CB 34.100 34.100 32.450 1.650 RESID 102 (V): H 8.790 8.790 8.692 0.098 RESID 103 (K): N 129.480 129.480 128.349 1.131 RESID 103 (K): HA 4.570 4.570 4.600 -0.030 RESID 103 (K): C 176.500 176.500 176.894 -0.394 RESID 103 (K): CA 55.340 55.340 55.176 0.164 RESID 103 (K): CB 33.760 33.760 31.941 1.819 RESID 103 (K): H 8.950 8.950 9.110 -0.160 RESID 104 (G): N 116.700 116.700 116.646 0.054 RESID 104 (G): C 174.500 174.500 174.827 -0.327 RESID 104 (G): CA 47.680 47.680 47.027 0.653 RESID 104 (G): H 9.140 9.140 8.666 0.474 RESID 105 (N): N 125.540 125.540 124.236 1.304 RESID 105 (N): HA 5.000 5.000 4.984 0.016 RESID 105 (N): CA 53.130 53.130 52.523 0.607 RESID 105 (N): CB 39.060 39.060 40.056 -0.996 RESID 105 (N): H 9.030 9.030 8.381 0.649 RESID 106 (E): N 120.480 120.480 119.517 0.963 RESID 106 (E): HA 5.550 5.550 4.998 0.552 RESID 106 (E): CA 55.550 55.550 55.396 0.154 RESID 106 (E): CB 33.160 33.160 33.852 -0.693 RESID 106 (E): H 8.100 8.100 7.852 0.248 RESID 107 (M): N 124.080 124.080 122.206 1.874 RESID 107 (M): HA 5.120 5.120 5.237 -0.117 RESID 107 (M): CA 53.700 53.700 53.639 0.061 RESID 107 (M): CB 36.800 36.800 36.154 0.645 RESID 107 (M): H 8.930 8.930 9.068 -0.138 RESID 108 (V): N 126.820 126.820 124.408 2.412 RESID 108 (V): HA 5.250 5.250 4.568 0.682 RESID 108 (V): CA 61.340 61.340 60.417 0.923 RESID 108 (V): CB 34.900 34.900 35.535 -0.635 RESID 108 (V): H 9.017 9.017 9.008 0.009 RESID 109 (E): N 128.300 128.300 127.694 0.606 RESID 109 (E): HA 5.040 5.040 5.118 -0.078 RESID 109 (E): C 174.410 174.410 174.856 -0.446 RESID 109 (E): CA 54.440 54.440 54.359 0.081 RESID 109 (E): CB 34.760 34.760 33.457 1.303 RESID 109 (E): H 9.100 9.100 8.130 0.970 RESID 110 (T): N 120.760 120.760 118.961 1.799 RESID 110 (T): HA 4.850 4.850 4.727 0.123 RESID 110 (T): C 174.900 174.900 173.548 1.352 RESID 110 (T): CA 61.980 61.980 61.946 0.034 RESID 110 (T): CB 69.520 69.520 70.031 -0.511 RESID 110 (T): H 8.876 8.876 8.863 0.013 RESID 111 (I): N 131.030 131.030 126.742 4.288 RESID 111 (I): HA 5.240 5.240 4.752 0.488 RESID 111 (I): C 174.600 174.600 174.875 -0.275 RESID 111 (I): CA 60.310 60.310 59.018 1.292 RESID 111 (I): CB 41.220 41.220 40.960 0.260 RESID 111 (I): H 9.490 9.490 8.118 1.372 RESID 112 (T): N 122.800 122.800 117.833 4.967 RESID 112 (T): HA 5.960 5.960 4.957 1.003 RESID 112 (T): C 174.370 174.370 173.092 1.278 RESID 112 (T): CA 61.180 61.180 61.529 -0.349 RESID 112 (T): CB 71.250 71.250 70.492 0.758 RESID 112 (T): H 9.490 9.490 8.076 1.414 RESID 113 (F): N 124.980 124.980 124.104 0.876 RESID 113 (F): HA 4.820 4.820 4.536 0.284 RESID 113 (F): C 175.700 175.700 175.684 0.016 RESID 113 (F): CA 58.800 58.800 57.882 0.918 RESID 113 (F): CB 43.480 43.480 42.744 0.736 RESID 113 (F): H 9.000 9.000 8.253 0.747 RESID 114 (G): N 116.550 116.550 111.363 5.187 RESID 114 (G): C 175.300 175.300 174.716 0.584 RESID 114 (G): CA 46.840 46.840 45.828 1.012 RESID 114 (G): H 8.410 8.410 9.144 -0.734 RESID 115 (G): N 105.640 105.640 106.808 -1.168 RESID 115 (G): C 174.200 174.200 173.877 0.323 RESID 115 (G): CA 44.890 44.890 45.007 -0.117 RESID 115 (G): H 8.560 8.560 8.229 0.331 RESID 116 (V): N 123.600 123.600 121.116 2.484 RESID 116 (V): HA 4.310 4.310 4.341 -0.031 RESID 116 (V): C 174.640 174.640 174.791 -0.151 RESID 116 (V): CA 62.250 62.250 60.631 1.619 RESID 116 (V): CB 34.170 34.170 33.907 0.263 RESID 116 (V): H 8.164 8.164 7.743 0.421 RESID 117 (T): N 123.270 123.270 123.355 -0.085 RESID 117 (T): HA 5.250 5.250 4.604 0.646 RESID 117 (T): C 173.800 173.800 173.581 0.219 RESID 117 (T): CA 61.900 61.900 61.967 -0.066 RESID 117 (T): CB 70.450 70.450 68.437 2.013 RESID 117 (T): H 8.770 8.770 8.545 0.225 RESID 118 (L): N 132.800 132.800 130.105 2.695 RESID 118 (L): HA 4.880 4.880 4.536 0.344 RESID 118 (L): C 175.200 175.200 174.434 0.766 RESID 118 (L): CA 53.570 53.570 53.542 0.028 RESID 118 (L): CB 44.730 44.730 42.629 2.101 RESID 118 (L): H 9.700 9.700 7.784 1.916 RESID 119 (I): N 124.980 124.980 128.331 -3.351 RESID 119 (I): HA 5.240 5.240 4.629 0.611 RESID 119 (I): C 175.900 175.900 175.125 0.775 RESID 119 (I): CA 59.340 59.340 60.627 -1.287 RESID 119 (I): CB 39.550 39.550 39.175 0.375 RESID 119 (I): H 7.800 7.800 7.785 0.015 RESID 120 (R): N 126.110 126.110 122.903 3.207 RESID 120 (R): HA 5.040 5.040 4.912 0.128 RESID 120 (R): C 175.300 175.300 174.827 0.473 RESID 120 (R): CA 54.990 54.990 53.824 1.166 RESID 120 (R): CB 34.760 34.760 33.869 0.891 RESID 120 (R): H 9.400 9.400 8.253 1.147 RESID 121 (R): N 126.600 126.600 120.107 6.493 RESID 121 (R): HA 5.350 5.350 4.736 0.614 RESID 121 (R): C 175.020 175.020 174.847 0.173 RESID 121 (R): CA 55.250 55.250 53.559 1.691 RESID 121 (R): CB 31.830 31.830 31.952 -0.122 RESID 121 (R): H 9.110 9.110 8.048 1.062 RESID 122 (S): N 118.200 118.200 117.919 0.281 RESID 122 (S): HA 5.730 5.730 5.779 -0.049 RESID 122 (S): C 173.010 173.010 173.790 -0.780 RESID 122 (S): CA 58.100 58.100 56.512 1.588 RESID 122 (S): CB 66.850 66.850 66.332 0.518 RESID 122 (S): H 9.290 9.290 9.192 0.098 RESID 123 (K): N 120.480 120.480 120.474 0.006 RESID 123 (K): HA 5.780 5.780 5.054 0.726 RESID 123 (K): C 175.600 175.600 175.800 -0.200 RESID 123 (K): CA 54.130 54.130 55.004 -0.874 RESID 123 (K): CB 36.330 36.330 36.088 0.242 RESID 123 (K): H 8.650 8.650 9.278 -0.628 RESID 124 (R): N 124.980 124.980 125.401 -0.421 RESID 124 (R): HA 3.940 3.940 4.728 -0.788 RESID 124 (R): C 176.500 176.500 175.831 0.669 RESID 124 (R): CA 56.900 56.900 56.933 -0.033 RESID 124 (R): CB 30.380 30.380 30.985 -0.606 RESID 124 (R): H 8.200 8.200 9.032 -0.832 N HA C CA CB H RESID 3 (S): -4.299 0.190 0.065 0.243 1.873 -0.183 RESID 4 (G): -0.695 ----- 0.025 -1.353 ----- 0.631 RESID 5 (T): 4.624 -0.123 0.141 2.696 -1.401 0.384 RESID 6 (W): 1.696 -0.121 ----- -0.115 1.015 0.631 RESID 7 (Q): ----- 0.189 1.287 0.198 1.968 ----- RESID 8 (V): 3.588 -0.616 ----- 3.015 -1.703 -0.389 RESID 9 (Y): 0.459 0.279 1.444 0.480 0.682 0.280 RESID 10 (A): -0.058 0.383 -0.577 -0.623 1.247 -0.787 RESID 11 (Q): -2.307 0.847 -1.529 -0.849 3.950 0.037 RESID 12 (E): 4.292 0.191 -1.278 0.024 1.375 0.758 RESID 13 (N): -2.486 0.103 0.495 0.668 0.421 0.209 RESID 14 (Y): -5.801 0.028 0.094 -1.780 -0.029 -0.828 RESID 15 (E): 0.010 -0.481 0.081 1.490 -0.050 -0.141 RESID 16 (E): -0.647 -0.251 0.306 1.667 -1.019 0.627 RESID 17 (F): 4.196 -0.303 -1.142 3.014 1.576 0.969 RESID 18 (L): -3.339 0.297 0.400 0.291 0.143 0.297 RESID 19 (K): 0.288 -0.047 0.790 0.085 0.211 0.128 RESID 20 (A): 4.787 -0.128 0.547 1.476 -1.142 0.451 RESID 21 (L): 0.329 -0.694 0.087 1.503 0.843 0.267 RESID 22 (A): -0.604 0.048 0.233 -0.211 -0.741 0.601 RESID 23 (L): -1.158 0.063 -0.378 1.294 -0.933 -0.433 RESID 24 (P): ----- -0.001 0.165 0.217 0.160 ----- RESID 25 (E): -1.112 -0.016 -0.433 0.402 0.283 -0.129 RESID 26 (D): -2.026 -0.070 -0.927 0.063 -0.421 0.606 RESID 27 (L): 0.478 0.144 -0.434 0.461 -0.025 -0.280 RESID 28 (I): 2.099 -0.329 -0.465 2.216 -0.280 -0.151 RESID 29 (K): -1.418 -0.293 1.217 1.360 -0.500 0.119 RESID 30 (M): -0.436 -0.113 -0.885 -0.241 -0.338 0.020 RESID 31 (A): -1.616 0.186 ----- -1.650 0.827 -0.379 RESID 32 (R): 6.570 0.248 -0.476 2.783 0.766 -0.155 RESID 33 (D): -2.509 0.296 -0.041 -0.437 -0.777 0.425 RESID 34 (I): -2.163 0.162 1.425 -1.172 0.868 -0.336 RESID 35 (K): 4.678 -0.137 -0.759 -1.015 0.445 0.862 RESID 36 (P): ----- 0.005 ----- 1.240 -0.856 ----- RESID 37 (I): ----- 0.694 0.168 0.749 1.281 ----- RESID 38 (V): -0.609 0.940 0.159 -1.067 2.849 0.442 RESID 39 (E): -0.996 0.836 1.301 -1.868 1.287 1.321 RESID 40 (I): 0.234 -0.090 2.575 2.531 -2.068 1.276 RESID 41 (Q): 1.906 -0.080 0.762 0.759 -0.421 0.561 RESID 42 (Q): 4.626 -0.310 -0.087 0.183 -1.464 -0.086 RESID 43 (K): 11.176 -0.063 0.551 -0.004 -0.147 0.542 RESID 44 (G): 8.679 ----- 0.828 2.308 ----- 1.001 RESID 45 (D): 5.515 -0.145 -0.673 -0.251 -0.612 0.269 RESID 46 (D): 1.428 -0.028 -0.153 0.303 0.106 0.171 RESID 47 (F): 3.345 0.184 1.647 0.749 1.108 0.296 RESID 48 (V): 0.339 0.126 1.188 1.289 1.063 -0.508 RESID 49 (V): -2.003 0.836 0.523 -0.999 1.791 0.059 RESID 50 (T): 1.762 0.244 0.254 0.334 1.138 0.261 RESID 51 (S): -0.567 0.485 -0.349 0.047 0.154 0.708 RESID 52 (K): -1.211 0.899 0.308 -0.550 2.621 0.816 RESID 53 (T): 3.095 0.245 0.070 0.957 -1.609 0.726 RESID 54 (P): ----- -0.030 0.260 2.033 0.363 ----- RESID 55 (R): -6.464 -0.002 -0.781 -0.726 0.391 0.276 RESID 56 (Q): 0.804 0.306 -0.026 0.266 1.035 -0.692 RESID 57 (T): 0.560 0.684 -1.153 -1.204 2.024 0.192 RESID 58 (V): 0.786 -0.110 0.127 1.452 0.571 -0.014 RESID 59 (T): 6.952 0.196 -0.404 0.451 0.755 0.641 RESID 60 (N): -1.421 0.156 -0.583 0.422 3.036 0.025 RESID 61 (S): -2.941 -0.004 -0.161 0.066 -0.520 0.103 RESID 62 (F): 0.787 -0.085 -0.313 -0.027 -0.271 -0.316 RESID 63 (T): 4.499 0.415 1.324 -0.254 1.217 0.815 RESID 64 (L): -1.281 0.463 -0.469 -0.006 0.426 0.197 RESID 65 (G): -5.314 ----- 0.406 0.692 ----- -0.100 RESID 66 (K): 1.357 0.241 0.272 -0.700 -0.963 0.065 RESID 67 (E): 4.615 -0.118 -0.032 2.388 0.523 0.162 RESID 68 (A): 0.886 0.212 0.403 0.355 0.339 0.609 RESID 69 (D): -2.191 0.212 -1.708 0.420 0.682 -0.282 RESID 70 (I): 3.706 -0.114 1.257 -1.909 -1.154 0.455 RESID 71 (T): 6.135 0.437 0.482 0.203 -0.390 1.308 RESID 72 (T): -4.267 0.013 0.649 -0.021 0.346 0.562 RESID 73 (M): -3.880 -0.299 -0.140 1.462 3.575 1.844 RESID 74 (D): -8.522 0.305 -1.605 -2.054 -2.618 0.926 RESID 75 (G): 1.329 ----- 1.304 1.578 ----- -0.077 RESID 76 (K): -0.289 -0.121 -0.136 0.754 -0.954 0.496 RESID 77 (K): -5.633 0.919 -0.282 -1.065 1.242 -0.338 RESID 78 (L): -2.072 0.162 0.109 -0.974 -0.241 0.897 RESID 79 (K): -1.366 0.650 1.138 -0.419 2.998 -0.062 RESID 80 (C): -8.815 -0.057 -1.049 -1.637 17.466 -0.158 RESID 81 (T): -4.452 -0.237 -0.953 0.598 0.333 0.083 RESID 82 (V): 6.432 0.116 -0.384 -0.089 -0.161 1.882 RESID 83 (H): 1.830 0.187 0.946 1.151 0.523 -0.426 RESID 84 (L): -2.875 0.816 1.057 -0.469 1.862 0.374 RESID 85 (A): -1.642 0.097 0.293 0.319 0.468 0.351 RESID 86 (N): ----- 0.087 0.205 0.193 0.351 ----- RESID 87 (G): 2.272 ----- -0.107 0.448 ----- 0.065 RESID 88 (K): -0.334 0.238 0.497 0.654 -0.005 0.170 RESID 89 (L): -2.136 0.505 1.459 -0.314 2.110 0.195 RESID 90 (V): -1.668 0.838 1.479 0.647 0.987 0.394 RESID 91 (C): -3.511 0.485 -0.627 -2.876 14.400 -0.137 RESID 92 (K): 0.744 0.168 -1.312 -0.024 1.733 0.820 RESID 93 (S): -2.386 0.045 -0.936 -2.086 2.420 0.143 RESID 94 (E): -1.054 -0.197 1.068 1.122 -0.214 0.086 RESID 95 (K): -4.098 0.251 0.872 0.524 2.498 0.381 RESID 96 (F): -3.913 1.138 -0.289 0.389 1.636 -0.416 RESID 97 (S): -1.490 0.511 0.157 -0.247 1.295 -0.023 RESID 98 (H): -0.116 0.300 1.112 1.658 4.308 0.198 RESID 99 (E): -1.384 0.574 0.434 0.112 1.911 0.056 RESID 101 (E): 5.892 0.545 ----- -1.510 1.445 0.486 RESID 102 (V): -0.840 0.309 -0.573 0.197 1.650 0.098 RESID 103 (K): 1.131 -0.030 -0.394 0.164 1.819 -0.160 RESID 104 (G): 0.054 ----- -0.327 0.653 ----- 0.474 RESID 105 (N): 1.304 0.016 ----- 0.607 -0.996 0.649 RESID 106 (E): 0.963 0.552 ----- 0.154 -0.693 0.248 RESID 107 (M): 1.874 -0.117 ----- 0.061 0.645 -0.138 RESID 108 (V): 2.412 0.682 ----- 0.923 -0.635 0.009 RESID 109 (E): 0.606 -0.078 -0.446 0.081 1.303 0.970 RESID 110 (T): 1.799 0.123 1.352 0.034 -0.511 0.013 RESID 111 (I): 4.288 0.488 -0.275 1.292 0.260 1.372 RESID 112 (T): 4.967 1.003 1.278 -0.349 0.758 1.414 RESID 113 (F): 0.876 0.284 0.016 0.918 0.736 0.747 RESID 114 (G): 5.187 ----- 0.584 1.012 ----- -0.734 RESID 115 (G): -1.168 ----- 0.323 -0.117 ----- 0.331 RESID 116 (V): 2.484 -0.031 -0.151 1.619 0.263 0.421 RESID 117 (T): -0.085 0.646 0.219 -0.066 2.013 0.225 RESID 118 (L): 2.695 0.344 0.766 0.028 2.101 1.916 RESID 119 (I): -3.351 0.611 0.775 -1.287 0.375 0.015 RESID 120 (R): 3.207 0.128 0.473 1.166 0.891 1.147 RESID 121 (R): 6.493 0.614 0.173 1.691 -0.122 1.062 RESID 122 (S): 0.281 -0.049 -0.780 1.588 0.518 0.098 RESID 123 (K): 0.006 0.726 -0.200 -0.874 0.242 -0.628 RESID 124 (R): -0.421 -0.788 0.669 -0.033 -0.606 -0.832 DATA CS_STAT_INFO N RMS: 3.434 ppm Count: 115 Average Difference: -0.356 +/- 3.430 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 129 Average Difference: -0.182 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 113 Average Difference: -0.134 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 122 Average Difference: -0.301 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 2.512 ppm Count: 114 Average Difference: -0.825 +/- 2.383 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 115 Average Difference: -0.286 +/- 0.553 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.849 -0.389 RESID 2 (F): C 175.900 175.900 176.457 -0.557 RESID 2 (F): CA 61.170 61.170 59.089 2.081 RESID 2 (F): CB 40.690 40.690 39.824 0.866 RESID 3 (S): N 111.380 111.380 115.190 -3.810 RESID 3 (S): HA 4.420 4.420 4.415 0.005 RESID 3 (S): C 174.700 174.700 174.908 -0.208 RESID 3 (S): CA 60.000 60.000 59.763 0.237 RESID 3 (S): CB 64.140 64.140 62.651 1.489 RESID 3 (S): H 7.968 7.968 7.938 0.030 RESID 4 (G): N 111.480 111.480 111.854 -0.374 RESID 4 (G): C 171.800 171.800 171.670 0.130 RESID 4 (G): CA 44.150 44.150 45.368 -1.218 RESID 4 (G): H 9.080 9.080 8.692 0.388 RESID 5 (T): N 117.770 117.770 113.984 3.786 RESID 5 (T): HA 4.980 4.980 4.985 -0.005 RESID 5 (T): C 173.190 173.190 172.958 0.232 RESID 5 (T): CA 62.930 62.930 60.787 2.143 RESID 5 (T): CB 69.310 69.310 70.160 -0.850 RESID 5 (T): H 8.270 8.270 7.745 0.525 RESID 6 (W): N 127.500 127.500 125.640 1.860 RESID 6 (W): HA 5.130 5.130 5.153 -0.023 RESID 6 (W): CA 55.300 55.300 55.418 -0.118 RESID 6 (W): CB 32.290 32.290 31.404 0.886 RESID 6 (W): H 9.560 9.560 8.725 0.835 RESID 7 (Q): HA 4.970 4.970 4.801 0.169 RESID 7 (Q): C 175.900 175.900 174.693 1.207 RESID 7 (Q): CA 54.720 54.720 54.411 0.309 RESID 7 (Q): CB 32.400 32.400 31.148 1.252 RESID 8 (V): N 131.400 131.400 128.020 3.380 RESID 8 (V): HA 4.450 4.450 4.669 -0.219 RESID 8 (V): CA 63.500 63.500 62.446 1.054 RESID 8 (V): CB 32.300 32.300 32.756 -0.456 RESID 8 (V): H 8.270 8.270 8.716 -0.446 RESID 9 (Y): N 123.300 123.300 124.290 -0.990 RESID 9 (Y): HA 5.140 5.140 4.931 0.209 RESID 9 (Y): C 174.600 174.600 173.307 1.293 RESID 9 (Y): CA 56.600 56.600 55.966 0.634 RESID 9 (Y): CB 40.880 40.880 39.949 0.931 RESID 9 (Y): H 9.570 9.570 9.192 0.378 RESID 10 (A): N 125.800 125.800 127.029 -1.229 RESID 10 (A): HA 4.680 4.680 4.385 0.295 RESID 10 (A): C 175.200 175.200 176.014 -0.814 RESID 10 (A): CA 51.780 51.780 52.050 -0.270 RESID 10 (A): CB 22.070 22.070 21.182 0.888 RESID 10 (A): H 7.330 7.330 7.922 -0.592 RESID 11 (Q): N 118.300 118.300 119.019 -0.719 RESID 11 (Q): HA 5.370 5.370 4.475 0.895 RESID 11 (Q): C 174.700 174.700 175.154 -0.454 RESID 11 (Q): CA 54.460 54.460 55.015 -0.555 RESID 11 (Q): CB 32.870 32.870 29.591 3.279 RESID 11 (Q): H 8.700 8.700 8.383 0.317 RESID 12 (E): N 123.800 123.800 121.447 2.353 RESID 12 (E): HA 4.600 4.600 4.473 0.127 RESID 12 (E): C 175.700 175.700 176.584 -0.884 RESID 12 (E): CA 55.300 55.300 55.408 -0.108 RESID 12 (E): CB 31.760 31.760 30.380 1.380 RESID 12 (E): H 9.130 9.130 8.565 0.565 RESID 13 (N): N 117.550 117.550 119.547 -1.997 RESID 13 (N): HA 4.790 4.790 4.655 0.135 RESID 13 (N): C 175.600 175.600 174.412 1.188 RESID 13 (N): CA 54.100 54.100 53.556 0.544 RESID 13 (N): CB 37.100 37.100 36.517 0.583 RESID 13 (N): H 9.130 9.130 8.818 0.312 RESID 14 (Y): N 118.280 118.280 123.269 -4.989 RESID 14 (Y): HA 4.360 4.360 4.499 -0.139 RESID 14 (Y): C 176.500 176.500 176.837 -0.337 RESID 14 (Y): CA 60.590 60.590 61.732 -1.142 RESID 14 (Y): CB 39.450 39.450 40.213 -0.763 RESID 14 (Y): H 7.900 7.900 8.419 -0.519 RESID 15 (E): N 118.600 118.600 119.099 -0.499 RESID 15 (E): HA 3.550 3.550 3.978 -0.428 RESID 15 (E): C 178.500 178.500 178.479 0.021 RESID 15 (E): CA 61.170 61.170 59.833 1.337 RESID 15 (E): CB 28.700 28.700 28.763 -0.063 RESID 15 (E): H 8.960 8.960 9.152 -0.192 RESID 16 (E): N 118.800 118.800 119.489 -0.689 RESID 16 (E): HA 3.880 3.880 4.110 -0.230 RESID 16 (E): C 178.600 178.600 178.310 0.290 RESID 16 (E): CA 60.300 60.300 58.799 1.501 RESID 16 (E): CB 28.600 28.600 29.566 -0.966 RESID 16 (E): H 9.090 9.090 8.449 0.641 RESID 17 (F): N 124.200 124.200 119.641 4.559 RESID 17 (F): HA 3.960 3.960 4.260 -0.300 RESID 17 (F): C 176.400 176.400 177.480 -1.080 RESID 17 (F): CA 62.350 62.350 59.597 2.753 RESID 17 (F): CB 40.380 40.380 38.820 1.560 RESID 17 (F): H 8.410 8.410 7.409 1.001 RESID 18 (L): N 116.400 116.400 119.865 -3.465 RESID 18 (L): HA 3.780 3.780 3.458 0.322 RESID 18 (L): C 178.800 178.800 178.387 0.413 RESID 18 (L): CA 58.240 58.240 57.807 0.433 RESID 18 (L): CB 41.220 41.220 41.043 0.177 RESID 18 (L): H 8.200 8.200 7.859 0.341 RESID 19 (K): N 116.590 116.590 116.192 0.398 RESID 19 (K): HA 4.040 4.040 4.088 -0.048 RESID 19 (K): C 179.800 179.800 178.926 0.874 RESID 19 (K): CA 58.820 58.820 58.727 0.093 RESID 19 (K): CB 32.150 32.150 32.011 0.139 RESID 19 (K): H 7.790 7.790 7.606 0.184 RESID 20 (A): N 126.110 126.110 121.084 5.026 RESID 20 (A): HA 4.160 4.160 4.316 -0.156 RESID 20 (A): C 178.600 178.600 178.007 0.593 RESID 20 (A): CA 55.300 55.300 53.659 1.641 RESID 20 (A): CB 17.700 17.700 18.822 -1.122 RESID 20 (A): H 7.990 7.990 7.523 0.467 RESID 21 (L): N 117.110 117.110 116.949 0.161 RESID 21 (L): HA 3.688 3.688 4.371 -0.683 RESID 21 (L): C 176.100 176.100 175.924 0.176 RESID 21 (L): CA 55.400 55.400 53.814 1.586 RESID 21 (L): CB 42.700 42.700 41.712 0.988 RESID 21 (L): H 7.380 7.380 7.120 0.260 RESID 22 (A): N 118.800 118.800 119.564 -0.764 RESID 22 (A): HA 3.985 3.985 3.944 0.041 RESID 22 (A): C 177.000 177.000 176.717 0.283 RESID 22 (A): CA 52.370 52.370 52.640 -0.270 RESID 22 (A): CB 15.960 15.960 16.765 -0.805 RESID 22 (A): H 7.920 7.920 7.390 0.530 RESID 23 (L): N 118.470 118.470 119.715 -1.245 RESID 23 (L): HA 4.425 4.425 4.423 0.002 RESID 23 (L): C 174.500 174.500 175.079 -0.579 RESID 23 (L): CA 54.130 54.130 52.565 1.565 RESID 23 (L): CB 41.220 41.220 42.385 -1.165 RESID 23 (L): H 6.950 6.950 7.366 -0.416 RESID 24 (P): HA 4.475 4.475 4.459 0.016 RESID 24 (P): C 177.500 177.500 177.683 -0.183 RESID 24 (P): CA 62.940 62.940 62.574 0.366 RESID 24 (P): CB 32.600 32.600 32.367 0.233 RESID 25 (E): N 122.500 122.500 123.658 -1.158 RESID 25 (E): HA 3.860 3.860 3.868 -0.008 RESID 25 (E): C 177.900 177.900 178.100 -0.200 RESID 25 (E): CA 60.100 60.100 60.582 -0.482 RESID 25 (E): CB 29.690 29.690 29.339 0.351 RESID 25 (E): H 8.840 8.840 8.948 -0.108 RESID 26 (D): N 117.110 117.110 117.880 -0.770 RESID 26 (D): HA 4.360 4.360 4.429 -0.069 RESID 26 (D): C 177.900 177.900 178.233 -0.333 RESID 26 (D): CA 57.080 57.080 56.628 0.452 RESID 26 (D): CB 40.040 40.040 40.227 -0.187 RESID 26 (D): H 8.920 8.920 8.583 0.337 RESID 27 (L): N 121.990 121.990 120.780 1.210 RESID 27 (L): HA 4.270 4.270 4.285 -0.015 RESID 27 (L): C 178.070 178.070 178.271 -0.201 RESID 27 (L): CA 57.650 57.650 57.220 0.430 RESID 27 (L): CB 42.230 42.230 42.480 -0.251 RESID 27 (L): H 7.220 7.220 7.425 -0.205 RESID 28 (I): N 120.350 120.350 119.677 0.673 RESID 28 (I): HA 3.317 3.317 3.550 -0.233 RESID 28 (I): C 177.400 177.400 178.114 -0.714 RESID 28 (I): CA 67.040 67.040 65.447 1.593 RESID 28 (I): CB 37.110 37.110 37.460 -0.350 RESID 28 (I): H 7.900 7.900 8.097 -0.197 RESID 29 (K): N 117.110 117.110 118.475 -1.365 RESID 29 (K): HA 3.947 3.947 4.113 -0.166 RESID 29 (K): C 178.900 178.900 178.054 0.846 RESID 29 (K): CA 60.000 60.000 59.255 0.745 RESID 29 (K): CB 32.390 32.390 32.365 0.025 RESID 29 (K): H 7.850 7.850 7.623 0.227 RESID 30 (M): N 117.110 117.110 115.324 1.786 RESID 30 (M): HA 4.320 4.320 4.591 -0.271 RESID 30 (M): C 177.500 177.500 177.960 -0.460 RESID 30 (M): CA 57.650 57.650 57.675 -0.025 RESID 30 (M): CB 32.970 32.970 33.158 -0.188 RESID 30 (M): H 7.450 7.450 7.277 0.173 RESID 31 (A): N 120.480 120.480 122.943 -2.463 RESID 31 (A): HA 4.270 4.270 4.113 0.157 RESID 31 (A): CA 53.545 53.545 54.785 -1.240 RESID 31 (A): CB 19.290 19.290 18.353 0.937 RESID 31 (A): H 8.420 8.420 8.860 -0.440 RESID 32 (R): N 122.170 122.170 116.359 5.811 RESID 32 (R): HA 4.109 4.109 3.904 0.205 RESID 32 (R): C 176.500 176.500 177.221 -0.721 RESID 32 (R): CA 61.170 61.170 59.124 2.046 RESID 32 (R): CB 30.600 30.600 30.146 0.454 RESID 32 (R): H 7.770 7.770 7.703 0.067 RESID 33 (D): N 116.550 116.550 117.622 -1.072 RESID 33 (D): HA 4.920 4.920 4.590 0.330 RESID 33 (D): C 175.900 175.900 175.861 0.039 RESID 33 (D): CA 54.130 54.130 54.478 -0.348 RESID 33 (D): CB 41.760 41.760 42.884 -1.124 RESID 33 (D): H 8.330 8.330 7.675 0.655 RESID 34 (I): N 120.060 120.060 122.211 -2.151 RESID 34 (I): HA 4.120 4.120 3.952 0.168 RESID 34 (I): C 176.100 176.100 174.811 1.289 RESID 34 (I): CA 61.170 61.170 62.234 -1.064 RESID 34 (I): CB 37.860 37.860 36.661 1.199 RESID 34 (I): H 7.240 7.240 7.270 -0.030 RESID 35 (K): N 131.170 131.170 127.661 3.509 RESID 35 (K): HA 4.700 4.700 4.810 -0.110 RESID 35 (K): C 173.700 173.700 174.534 -0.834 RESID 35 (K): CA 52.970 52.970 54.257 -1.287 RESID 35 (K): CB 32.750 32.750 32.762 -0.012 RESID 35 (K): H 8.980 8.980 8.121 0.859 RESID 36 (P): HA 4.510 4.510 4.472 0.038 RESID 36 (P): CA 63.523 63.523 62.271 1.252 RESID 36 (P): CB 32.840 32.840 32.882 -0.042 RESID 37 (I): HA 4.920 4.920 4.163 0.757 RESID 37 (I): C 175.500 175.500 175.328 0.172 RESID 37 (I): CA 60.588 60.588 60.406 0.182 RESID 37 (I): CB 40.630 40.630 39.325 1.305 RESID 38 (V): N 129.000 129.000 129.337 -0.337 RESID 38 (V): HA 5.120 5.120 4.248 0.872 RESID 38 (V): C 175.100 175.100 174.994 0.106 RESID 38 (V): CA 61.176 61.176 61.969 -0.793 RESID 38 (V): CB 34.850 34.850 32.165 2.685 RESID 38 (V): H 9.540 9.540 8.961 0.579 RESID 39 (E): N 128.350 128.350 128.938 -0.588 RESID 39 (E): HA 5.440 5.440 4.607 0.833 RESID 39 (E): C 176.000 176.000 174.692 1.308 RESID 39 (E): CA 54.720 54.720 56.613 -1.893 RESID 39 (E): CB 32.410 32.410 31.321 1.089 RESID 39 (E): H 9.590 9.590 8.337 1.253 RESID 40 (I): N 126.110 126.110 126.695 -0.585 RESID 40 (I): HA 5.050 5.050 5.040 0.010 RESID 40 (I): C 175.800 175.800 173.173 2.627 RESID 40 (I): CA 61.330 61.330 58.860 2.470 RESID 40 (I): CB 40.160 40.160 41.839 -1.679 RESID 40 (I): H 9.630 9.630 8.445 1.185 RESID 41 (Q): N 128.360 128.360 127.359 1.001 RESID 41 (Q): HA 4.720 4.720 4.845 -0.125 RESID 41 (Q): C 173.900 173.900 173.365 0.535 RESID 41 (Q): CA 54.940 54.940 53.717 1.223 RESID 41 (Q): CB 31.820 31.820 31.494 0.326 RESID 41 (Q): H 9.270 9.270 8.579 0.691 RESID 42 (Q): N 126.110 126.110 123.461 2.649 RESID 42 (Q): HA 4.380 4.380 4.523 -0.143 RESID 42 (Q): C 174.700 174.700 174.656 0.044 RESID 42 (Q): CA 54.150 54.150 53.945 0.205 RESID 42 (Q): CB 30.000 30.000 31.207 -1.207 RESID 42 (Q): H 8.250 8.250 8.400 -0.150 RESID 43 (K): N 130.610 130.610 121.008 9.602 RESID 43 (K): HA 4.460 4.460 4.432 0.028 RESID 43 (K): C 176.030 176.030 175.860 0.170 RESID 43 (K): CA 55.306 55.306 55.747 -0.441 RESID 43 (K): CB 33.270 33.270 33.602 -0.332 RESID 43 (K): H 8.820 8.820 8.533 0.287 RESID 44 (G): N 117.110 117.110 114.441 2.669 RESID 44 (G): C 174.300 174.300 174.263 0.037 RESID 44 (G): CA 47.480 47.480 45.902 1.578 RESID 44 (G): H 8.940 8.940 8.161 0.779 RESID 45 (D): N 127.799 127.799 123.622 4.177 RESID 45 (D): HA 4.870 4.870 4.877 -0.007 RESID 45 (D): C 174.700 174.700 175.774 -1.074 RESID 45 (D): CA 54.719 54.719 53.993 0.726 RESID 45 (D): CB 41.270 41.270 41.758 -0.488 RESID 45 (D): H 8.870 8.870 8.641 0.229 RESID 46 (D): N 120.480 120.480 121.429 -0.949 RESID 46 (D): HA 5.230 5.230 5.417 -0.187 RESID 46 (D): C 175.070 175.070 174.637 0.433 RESID 46 (D): CA 54.132 54.132 54.863 -0.731 RESID 46 (D): CB 41.570 41.570 42.127 -0.557 RESID 46 (D): H 8.060 8.060 7.568 0.492 RESID 47 (F): N 122.730 122.730 123.556 -0.826 RESID 47 (F): HA 5.090 5.090 4.888 0.202 RESID 47 (F): C 176.400 176.400 174.687 1.713 RESID 47 (F): CA 56.420 56.420 55.532 0.888 RESID 47 (F): CB 44.150 44.150 42.597 1.553 RESID 47 (F): H 9.296 9.296 9.261 0.035 RESID 48 (V): N 121.690 121.690 121.505 0.185 RESID 48 (V): HA 4.500 4.500 4.389 0.111 RESID 48 (V): C 175.700 175.700 174.672 1.028 RESID 48 (V): CA 62.930 62.930 61.729 1.201 RESID 48 (V): CB 34.670 34.670 32.992 1.678 RESID 48 (V): H 8.520 8.520 8.933 -0.413 RESID 49 (V): N 127.200 127.200 129.173 -1.973 RESID 49 (V): HA 5.250 5.250 4.690 0.560 RESID 49 (V): C 175.700 175.700 175.406 0.294 RESID 49 (V): CA 61.180 61.180 61.270 -0.090 RESID 49 (V): CB 34.660 34.660 33.414 1.246 RESID 49 (V): H 9.330 9.330 9.263 0.067 RESID 50 (T): N 128.500 128.500 124.463 4.037 RESID 50 (T): HA 5.430 5.430 5.141 0.289 RESID 50 (T): C 173.810 173.810 173.437 0.373 RESID 50 (T): CA 61.530 61.530 61.136 0.394 RESID 50 (T): CB 70.760 70.760 70.079 0.681 RESID 50 (T): H 9.730 9.730 9.397 0.333 RESID 51 (S): N 122.730 122.730 122.779 -0.049 RESID 51 (S): HA 5.430 5.430 4.976 0.454 RESID 51 (S): C 173.800 173.800 173.550 0.250 RESID 51 (S): CA 57.060 57.060 56.817 0.243 RESID 51 (S): CB 64.550 64.550 65.408 -0.858 RESID 51 (S): H 9.190 9.190 8.733 0.457 RESID 52 (K): N 125.550 125.550 126.930 -1.380 RESID 52 (K): HA 5.310 5.310 4.318 0.992 RESID 52 (K): C 175.900 175.900 176.788 -0.888 RESID 52 (K): CA 56.120 56.120 56.302 -0.182 RESID 52 (K): CB 36.130 36.130 33.104 3.026 RESID 52 (K): H 9.490 9.490 8.764 0.726 RESID 53 (T): N 115.980 115.980 115.796 0.184 RESID 53 (T): HA 5.024 5.024 4.748 0.276 RESID 53 (T): C 173.400 173.400 172.827 0.573 RESID 53 (T): CA 59.140 59.140 58.471 0.669 RESID 53 (T): CB 69.300 69.300 70.832 -1.532 RESID 53 (T): H 8.760 8.760 8.700 0.060 RESID 54 (P): HA 4.350 4.350 4.448 -0.098 RESID 54 (P): C 177.200 177.200 176.509 0.691 RESID 54 (P): CA 66.458 66.458 64.486 1.972 RESID 54 (P): CB 32.400 32.400 32.058 0.342 RESID 55 (R): N 111.480 111.480 117.307 -5.827 RESID 55 (R): HA 4.510 4.510 4.473 0.037 RESID 55 (R): C 175.800 175.800 177.395 -1.595 RESID 55 (R): CA 55.893 55.893 56.632 -0.739 RESID 55 (R): CB 32.520 32.520 31.529 0.991 RESID 55 (R): H 8.010 8.010 7.919 0.091 RESID 56 (Q): N 118.230 118.230 117.019 1.211 RESID 56 (Q): HA 4.830 4.830 4.631 0.199 RESID 56 (Q): C 174.200 174.200 174.147 0.053 RESID 56 (Q): CA 55.610 55.610 54.830 0.780 RESID 56 (Q): CB 32.880 32.880 33.382 -0.502 RESID 56 (Q): H 7.530 7.530 8.425 -0.895 RESID 57 (T): N 120.480 120.480 116.856 3.624 RESID 57 (T): HA 5.330 5.330 4.956 0.374 RESID 57 (T): C 174.000 174.000 173.882 0.118 RESID 57 (T): CA 61.760 61.760 61.811 -0.051 RESID 57 (T): CB 71.500 71.500 70.033 1.467 RESID 57 (T): H 8.610 8.610 8.316 0.294 RESID 58 (V): N 125.200 125.200 122.685 2.515 RESID 58 (V): HA 4.540 4.540 4.567 -0.027 RESID 58 (V): C 174.400 174.400 174.577 -0.177 RESID 58 (V): CA 61.170 61.170 60.146 1.024 RESID 58 (V): CB 35.560 35.560 32.831 2.729 RESID 58 (V): H 8.830 8.830 8.608 0.222 RESID 59 (T): N 125.500 125.500 119.613 5.887 RESID 59 (T): HA 5.260 5.260 5.101 0.159 RESID 59 (T): C 173.400 173.400 173.860 -0.460 RESID 59 (T): CA 61.980 61.980 61.301 0.679 RESID 59 (T): CB 71.150 71.150 70.643 0.507 RESID 59 (T): H 8.870 8.870 8.187 0.683 RESID 60 (N): N 124.700 124.700 126.233 -1.533 RESID 60 (N): HA 5.270 5.270 5.011 0.259 RESID 60 (N): C 173.300 173.300 173.579 -0.279 RESID 60 (N): CA 53.000 53.000 52.703 0.297 RESID 60 (N): CB 44.700 44.700 41.921 2.779 RESID 60 (N): H 9.180 9.180 9.221 -0.041 RESID 61 (S): N 115.980 115.980 118.214 -2.234 RESID 61 (S): HA 5.430 5.430 5.449 -0.019 RESID 61 (S): C 173.300 173.300 173.314 -0.014 RESID 61 (S): CA 57.060 57.060 56.468 0.592 RESID 61 (S): CB 65.590 65.590 66.139 -0.549 RESID 61 (S): H 8.840 8.840 8.691 0.149 RESID 62 (F): N 117.670 117.670 117.873 -0.203 RESID 62 (F): HA 5.020 5.020 4.902 0.118 RESID 62 (F): C 173.100 173.100 173.403 -0.303 RESID 62 (F): CA 56.590 56.590 56.619 -0.029 RESID 62 (F): CB 40.030 40.030 40.440 -0.410 RESID 62 (F): H 8.235 8.235 8.686 -0.451 RESID 63 (T): N 119.920 119.920 116.770 3.150 RESID 63 (T): HA 5.500 5.500 5.072 0.428 RESID 63 (T): C 175.600 175.600 174.839 0.761 RESID 63 (T): CA 61.170 61.170 61.271 -0.101 RESID 63 (T): CB 72.320 72.320 69.683 2.637 RESID 63 (T): H 9.650 9.650 8.751 0.899 RESID 64 (L): N 126.300 126.300 128.038 -1.738 RESID 64 (L): HA 4.430 4.430 3.936 0.494 RESID 64 (L): C 178.000 178.000 178.058 -0.058 RESID 64 (L): CA 56.100 56.100 56.006 0.094 RESID 64 (L): CB 41.330 41.330 40.919 0.411 RESID 64 (L): H 9.280 9.280 9.052 0.228 RESID 65 (G): N 107.520 107.520 111.840 -4.320 RESID 65 (G): C 173.800 173.800 174.242 -0.442 RESID 65 (G): CA 45.780 45.780 45.392 0.388 RESID 65 (G): H 9.110 9.110 9.069 0.041 RESID 66 (K): N 121.600 121.600 119.902 1.698 RESID 66 (K): HA 4.780 4.780 4.620 0.160 RESID 66 (K): C 175.600 175.600 174.622 0.978 RESID 66 (K): CA 54.100 54.100 54.285 -0.185 RESID 66 (K): CB 34.620 34.620 34.901 -0.281 RESID 66 (K): H 7.910 7.910 7.992 -0.082 RESID 67 (E): N 129.400 129.400 121.278 8.122 RESID 67 (E): HA 4.070 4.070 4.493 -0.423 RESID 67 (E): C 175.030 175.030 175.851 -0.821 RESID 67 (E): CA 59.220 59.220 55.295 3.925 RESID 67 (E): CB 30.400 30.400 30.660 -0.260 RESID 67 (E): H 8.940 8.940 8.525 0.415 RESID 68 (A): N 130.940 130.940 130.311 0.629 RESID 68 (A): HA 4.900 4.900 4.765 0.135 RESID 68 (A): C 176.000 176.000 175.652 0.348 RESID 68 (A): CA 51.000 51.000 50.548 0.452 RESID 68 (A): CB 22.440 22.440 22.067 0.373 RESID 68 (A): H 8.660 8.660 8.165 0.495 RESID 69 (D): N 120.500 120.500 122.825 -2.325 RESID 69 (D): HA 5.000 5.000 4.929 0.071 RESID 69 (D): C 174.400 174.400 175.994 -1.594 RESID 69 (D): CA 54.670 54.670 53.425 1.245 RESID 69 (D): CB 41.930 41.930 40.528 1.402 RESID 69 (D): H 8.330 8.330 8.637 -0.307 RESID 70 (I): N 125.540 125.540 118.804 6.736 RESID 70 (I): HA 4.510 4.510 4.668 -0.158 RESID 70 (I): C 175.300 175.300 174.436 0.864 RESID 70 (I): CA 57.690 57.690 59.342 -1.651 RESID 70 (I): CB 40.040 40.040 40.951 -0.911 RESID 70 (I): H 8.850 8.850 8.963 -0.113 RESID 71 (T): N 123.860 123.860 117.944 5.916 RESID 71 (T): HA 5.240 5.240 4.942 0.298 RESID 71 (T): C 174.600 174.600 174.095 0.505 RESID 71 (T): CA 61.610 61.610 61.397 0.213 RESID 71 (T): CB 70.370 70.370 70.204 0.166 RESID 71 (T): H 9.460 9.460 8.452 1.008 RESID 72 (T): N 115.980 115.980 120.525 -4.545 RESID 72 (T): HA 4.550 4.550 4.490 0.060 RESID 72 (T): C 177.300 177.300 176.381 0.919 RESID 72 (T): CA 60.550 60.550 61.108 -0.558 RESID 72 (T): CB 70.710 70.710 70.630 0.080 RESID 72 (T): H 8.700 8.700 8.502 0.198 RESID 73 (M): N 119.830 119.830 125.218 -5.388 RESID 73 (M): HA 4.110 4.110 4.170 -0.060 RESID 73 (M): C 176.200 176.200 177.073 -0.873 RESID 73 (M): CA 58.900 58.900 58.366 0.534 RESID 73 (M): CB 34.760 34.760 32.482 2.278 RESID 73 (M): H 10.360 10.360 8.718 1.642 RESID 74 (D): N 112.220 112.220 118.356 -6.136 RESID 74 (D): HA 4.800 4.800 4.375 0.425 RESID 74 (D): C 175.600 175.600 177.059 -1.459 RESID 74 (D): CA 52.630 52.630 55.230 -2.600 RESID 74 (D): CB 38.870 38.870 41.371 -2.501 RESID 74 (D): H 8.680 8.680 7.619 1.061 RESID 75 (G): N 108.040 108.040 106.228 1.812 RESID 75 (G): C 175.000 175.000 173.730 1.270 RESID 75 (G): CA 46.400 46.400 44.686 1.714 RESID 75 (G): H 7.600 7.600 7.840 -0.240 RESID 76 (K): N 120.500 120.500 120.031 0.469 RESID 76 (K): HA 4.440 4.440 4.525 -0.085 RESID 76 (K): C 175.400 175.400 175.565 -0.165 RESID 76 (K): CA 55.240 55.240 54.808 0.432 RESID 76 (K): CB 33.500 33.500 35.055 -1.555 RESID 76 (K): H 8.260 8.260 7.618 0.642 RESID 77 (K): N 119.300 119.300 122.436 -3.136 RESID 77 (K): HA 5.370 5.370 4.807 0.563 RESID 77 (K): C 176.100 176.100 176.088 0.012 RESID 77 (K): CA 54.360 54.360 55.397 -1.037 RESID 77 (K): CB 32.840 32.840 32.181 0.659 RESID 77 (K): H 8.130 8.130 8.396 -0.266 RESID 78 (L): N 123.860 123.860 126.236 -2.376 RESID 78 (L): HA 4.910 4.910 4.744 0.166 RESID 78 (L): C 175.600 175.600 175.479 0.121 RESID 78 (L): CA 53.170 53.170 53.705 -0.535 RESID 78 (L): CB 45.780 45.780 45.532 0.248 RESID 78 (L): H 9.028 9.028 8.748 0.280 RESID 79 (K): N 119.280 119.280 120.643 -1.363 RESID 79 (K): HA 5.615 5.615 5.080 0.535 RESID 79 (K): C 176.600 176.600 175.721 0.879 RESID 79 (K): CA 55.000 55.000 55.666 -0.666 RESID 79 (K): CB 36.850 36.850 33.546 3.304 RESID 79 (K): H 8.240 8.240 8.286 -0.046 RESID 80 (C): N 115.980 115.980 126.914 -10.934 RESID 80 (C): HA 4.700 4.700 4.713 -0.013 RESID 80 (C): C 173.500 173.500 174.448 -0.948 RESID 80 (C): CA 56.500 56.500 57.315 -0.815 RESID 80 (C): CB 45.700 45.700 27.199 18.501 RESID 80 (C): H 8.306 8.306 8.794 -0.488 RESID 81 (T): N 122.000 122.000 127.020 -5.020 RESID 81 (T): HA 4.303 4.303 4.448 -0.145 RESID 81 (T): C 173.100 173.100 173.381 -0.281 RESID 81 (T): CA 62.460 62.460 62.044 0.416 RESID 81 (T): CB 68.200 68.200 67.993 0.206 RESID 81 (T): H 8.840 8.840 8.666 0.174 RESID 82 (V): N 132.160 132.160 125.334 6.826 RESID 82 (V): HA 4.449 4.449 5.040 -0.591 RESID 82 (V): C 175.100 175.100 174.006 1.094 RESID 82 (V): CA 61.760 61.760 58.977 2.783 RESID 82 (V): CB 31.200 31.200 35.194 -3.994 RESID 82 (V): H 9.520 9.520 7.655 1.865 RESID 83 (H): N 123.860 123.860 121.162 2.698 RESID 83 (H): HA 5.009 5.009 4.675 0.334 RESID 83 (H): C 173.500 173.500 172.518 0.982 RESID 83 (H): CA 55.300 55.300 54.448 0.852 RESID 83 (H): CB 33.400 33.400 32.081 1.319 RESID 83 (H): H 8.740 8.740 8.089 0.651 RESID 84 (L): N 121.600 121.600 124.863 -3.263 RESID 84 (L): HA 5.420 5.420 4.997 0.423 RESID 84 (L): C 176.500 176.500 175.572 0.928 RESID 84 (L): CA 53.790 53.790 54.069 -0.279 RESID 84 (L): CB 44.740 44.740 42.569 2.171 RESID 84 (L): H 8.850 8.850 8.455 0.395 RESID 85 (A): N 128.800 128.800 130.719 -1.919 RESID 85 (A): HA 4.750 4.750 4.647 0.103 RESID 85 (A): C 177.000 177.000 176.620 0.380 RESID 85 (A): CA 51.480 51.480 51.211 0.269 RESID 85 (A): CB 20.910 20.910 20.743 0.167 RESID 85 (A): H 9.230 9.230 8.808 0.422 RESID 86 (N): HA 4.430 4.430 4.416 0.014 RESID 86 (N): C 175.400 175.400 175.287 0.113 RESID 86 (N): CA 54.140 54.140 54.009 0.131 RESID 86 (N): CB 37.550 37.550 36.727 0.823 RESID 87 (G): N 103.430 103.430 102.455 0.975 RESID 87 (G): C 173.800 173.800 173.676 0.124 RESID 87 (G): CA 45.670 45.670 45.201 0.469 RESID 87 (G): H 8.620 8.620 8.344 0.276 RESID 88 (K): N 120.490 120.490 119.131 1.359 RESID 88 (K): HA 5.120 5.120 5.365 -0.245 RESID 88 (K): C 175.500 175.500 174.484 1.016 RESID 88 (K): CA 55.140 55.140 54.406 0.734 RESID 88 (K): CB 34.610 34.610 34.865 -0.255 RESID 88 (K): H 7.880 7.880 7.741 0.139 RESID 89 (L): N 124.420 124.420 122.810 1.610 RESID 89 (L): HA 4.730 4.730 4.535 0.195 RESID 89 (L): C 176.700 176.700 174.898 1.802 RESID 89 (L): CA 54.500 54.500 53.813 0.687 RESID 89 (L): CB 44.150 44.150 43.961 0.189 RESID 89 (L): H 8.780 8.780 8.467 0.313 RESID 90 (V): N 122.500 122.500 124.557 -2.057 RESID 90 (V): HA 5.420 5.420 4.575 0.845 RESID 90 (V): C 175.200 175.200 174.464 0.736 RESID 90 (V): CA 60.350 60.350 60.403 -0.053 RESID 90 (V): CB 35.930 35.930 32.130 3.800 RESID 90 (V): H 9.050 9.050 8.586 0.464 RESID 91 (C): N 123.100 123.100 129.566 -6.466 RESID 91 (C): HA 5.370 5.370 4.827 0.543 RESID 91 (C): C 172.700 172.700 173.292 -0.592 RESID 91 (C): CA 55.230 55.230 56.779 -1.549 RESID 91 (C): CB 42.970 42.970 27.285 15.685 RESID 91 (C): H 8.820 8.820 8.731 0.089 RESID 92 (K): N 128.900 128.900 129.549 -0.649 RESID 92 (K): HA 5.000 5.000 4.703 0.297 RESID 92 (K): C 174.270 174.270 175.280 -1.010 RESID 92 (K): CA 55.360 55.360 55.131 0.229 RESID 92 (K): CB 35.960 35.960 35.879 0.081 RESID 92 (K): H 9.450 9.450 8.892 0.558 RESID 93 (S): N 119.300 119.300 120.772 -1.472 RESID 93 (S): HA 4.710 4.710 4.854 -0.144 RESID 93 (S): C 174.200 174.200 175.068 -0.868 RESID 93 (S): CA 55.430 55.430 57.047 -1.617 RESID 93 (S): CB 66.460 66.460 64.602 1.858 RESID 93 (S): H 8.620 8.620 8.946 -0.326 RESID 94 (E): N 119.900 119.900 120.628 -0.728 RESID 94 (E): HA 4.090 4.090 4.349 -0.259 RESID 94 (E): C 177.600 177.600 177.535 0.065 RESID 94 (E): CA 59.440 59.440 58.466 0.974 RESID 94 (E): CB 29.360 29.360 30.111 -0.751 RESID 94 (E): H 8.670 8.670 8.639 0.031 RESID 95 (K): N 113.500 113.500 117.825 -4.325 RESID 95 (K): HA 4.430 4.430 4.156 0.274 RESID 95 (K): C 175.980 175.980 174.831 1.149 RESID 95 (K): CA 56.180 56.180 55.553 0.627 RESID 95 (K): CB 35.220 35.220 32.610 2.610 RESID 95 (K): H 8.300 8.300 7.857 0.443 RESID 96 (F): N 113.270 113.270 117.083 -3.813 RESID 96 (F): HA 5.860 5.860 4.470 1.390 RESID 96 (F): C 173.900 173.900 173.854 0.046 RESID 96 (F): CA 55.890 55.890 56.296 -0.406 RESID 96 (F): CB 43.560 43.560 42.236 1.324 RESID 96 (F): H 7.000 7.000 7.418 -0.418 RESID 97 (S): N 112.050 112.050 114.012 -1.962 RESID 97 (S): HA 5.220 5.220 4.933 0.287 RESID 97 (S): C 172.560 172.560 172.834 -0.274 RESID 97 (S): CA 57.870 57.870 58.155 -0.285 RESID 97 (S): CB 65.990 65.990 65.469 0.521 RESID 97 (S): H 8.790 8.790 9.053 -0.263 RESID 98 (H): N 126.300 126.300 124.851 1.449 RESID 98 (H): HA 5.190 5.190 4.834 0.356 RESID 98 (H): C 174.500 174.500 173.579 0.921 RESID 98 (H): CA 56.260 56.260 54.694 1.565 RESID 98 (H): CB 36.270 36.270 31.908 4.362 RESID 98 (H): H 9.190 9.190 9.321 -0.131 RESID 99 (E): N 126.670 126.670 128.243 -1.573 RESID 99 (E): HA 5.390 5.390 4.873 0.517 RESID 99 (E): C 175.400 175.400 175.113 0.287 RESID 99 (E): CA 55.000 55.000 54.916 0.084 RESID 99 (E): CB 34.000 34.000 32.279 1.722 RESID 99 (E): H 8.350 8.350 8.325 0.025 RESID 101 (E): N 125.500 125.500 124.141 1.359 RESID 101 (E): HA 5.160 5.160 4.756 0.404 RESID 101 (E): CA 54.090 54.090 54.209 -0.119 RESID 101 (E): CB 34.800 34.800 33.172 1.629 RESID 101 (E): H 8.900 8.900 9.100 -0.200 RESID 102 (V): N 124.420 124.420 125.657 -1.237 RESID 102 (V): HA 4.630 4.630 4.239 0.391 RESID 102 (V): C 175.200 175.200 175.574 -0.374 RESID 102 (V): CA 61.380 61.380 61.042 0.338 RESID 102 (V): CB 34.100 34.100 32.125 1.975 RESID 102 (V): H 8.790 8.790 8.557 0.233 RESID 103 (K): N 129.480 129.480 129.006 0.474 RESID 103 (K): HA 4.570 4.570 4.523 0.047 RESID 103 (K): C 176.500 176.500 176.864 -0.364 RESID 103 (K): CA 55.340 55.340 55.206 0.134 RESID 103 (K): CB 33.760 33.760 33.202 0.558 RESID 103 (K): H 8.950 8.950 8.946 0.004 RESID 104 (G): N 116.700 116.700 116.448 0.252 RESID 104 (G): C 174.500 174.500 174.309 0.191 RESID 104 (G): CA 47.680 47.680 46.524 1.156 RESID 104 (G): H 9.140 9.140 8.832 0.308 RESID 105 (N): N 125.540 125.540 125.880 -0.340 RESID 105 (N): HA 5.000 5.000 4.903 0.097 RESID 105 (N): CA 53.130 53.130 52.838 0.292 RESID 105 (N): CB 39.060 39.060 39.592 -0.532 RESID 105 (N): H 9.030 9.030 8.425 0.605 RESID 106 (E): N 120.480 120.480 119.094 1.386 RESID 106 (E): HA 5.550 5.550 5.093 0.457 RESID 106 (E): CA 55.550 55.550 55.233 0.317 RESID 106 (E): CB 33.160 33.160 34.361 -1.201 RESID 106 (E): H 8.100 8.100 7.887 0.213 RESID 107 (M): N 124.080 124.080 122.513 1.567 RESID 107 (M): HA 5.120 5.120 5.206 -0.086 RESID 107 (M): CA 53.700 53.700 54.122 -0.422 RESID 107 (M): CB 36.800 36.800 36.081 0.719 RESID 107 (M): H 8.930 8.930 8.896 0.034 RESID 108 (V): N 126.820 126.820 126.147 0.673 RESID 108 (V): HA 5.250 5.250 4.787 0.463 RESID 108 (V): CA 61.340 61.340 59.485 1.855 RESID 108 (V): CB 34.900 34.900 35.091 -0.191 RESID 108 (V): H 9.017 9.017 9.141 -0.124 RESID 109 (E): N 128.300 128.300 128.719 -0.419 RESID 109 (E): HA 5.040 5.040 5.383 -0.343 RESID 109 (E): C 174.410 174.410 175.037 -0.627 RESID 109 (E): CA 54.440 54.440 54.192 0.248 RESID 109 (E): CB 34.760 34.760 33.616 1.144 RESID 109 (E): H 9.100 9.100 8.846 0.254 RESID 110 (T): N 120.760 120.760 120.605 0.155 RESID 110 (T): HA 4.850 4.850 4.896 -0.046 RESID 110 (T): C 174.900 174.900 173.651 1.249 RESID 110 (T): CA 61.980 61.980 61.849 0.132 RESID 110 (T): CB 69.520 69.520 70.026 -0.506 RESID 110 (T): H 8.876 8.876 8.834 0.042 RESID 111 (I): N 131.030 131.030 127.260 3.770 RESID 111 (I): HA 5.240 5.240 4.429 0.811 RESID 111 (I): C 174.600 174.600 174.685 -0.085 RESID 111 (I): CA 60.310 60.310 59.103 1.206 RESID 111 (I): CB 41.220 41.220 40.773 0.447 RESID 111 (I): H 9.490 9.490 8.474 1.016 RESID 112 (T): N 122.800 122.800 117.522 5.278 RESID 112 (T): HA 5.960 5.960 5.077 0.883 RESID 112 (T): C 174.370 174.370 173.292 1.078 RESID 112 (T): CA 61.180 61.180 61.551 -0.371 RESID 112 (T): CB 71.250 71.250 70.432 0.818 RESID 112 (T): H 9.490 9.490 8.420 1.070 RESID 113 (F): N 124.980 124.980 123.995 0.985 RESID 113 (F): HA 4.820 4.820 4.876 -0.056 RESID 113 (F): C 175.700 175.700 175.773 -0.073 RESID 113 (F): CA 58.800 58.800 58.182 0.618 RESID 113 (F): CB 43.480 43.480 43.138 0.342 RESID 113 (F): H 9.000 9.000 8.607 0.393 RESID 114 (G): N 116.550 116.550 111.299 5.251 RESID 114 (G): C 175.300 175.300 174.677 0.623 RESID 114 (G): CA 46.840 46.840 45.966 0.874 RESID 114 (G): H 8.410 8.410 9.255 -0.845 RESID 115 (G): N 105.640 105.640 105.862 -0.222 RESID 115 (G): C 174.200 174.200 173.887 0.313 RESID 115 (G): CA 44.890 44.890 44.980 -0.090 RESID 115 (G): H 8.560 8.560 8.188 0.372 RESID 116 (V): N 123.600 123.600 121.363 2.237 RESID 116 (V): HA 4.310 4.310 4.390 -0.080 RESID 116 (V): C 174.640 174.640 174.651 -0.011 RESID 116 (V): CA 62.250 62.250 61.004 1.246 RESID 116 (V): CB 34.170 34.170 34.196 -0.026 RESID 116 (V): H 8.164 8.164 7.853 0.311 RESID 117 (T): N 123.270 123.270 123.841 -0.571 RESID 117 (T): HA 5.250 5.250 4.659 0.591 RESID 117 (T): C 173.800 173.800 173.509 0.291 RESID 117 (T): CA 61.900 61.900 61.986 -0.085 RESID 117 (T): CB 70.450 70.450 68.768 1.682 RESID 117 (T): H 8.770 8.770 8.480 0.290 RESID 118 (L): N 132.800 132.800 129.539 3.261 RESID 118 (L): HA 4.880 4.880 4.481 0.399 RESID 118 (L): C 175.200 175.200 174.584 0.616 RESID 118 (L): CA 53.570 53.570 53.739 -0.169 RESID 118 (L): CB 44.730 44.730 42.945 1.785 RESID 118 (L): H 9.700 9.700 7.711 1.989 RESID 119 (I): N 124.980 124.980 128.838 -3.858 RESID 119 (I): HA 5.240 5.240 4.458 0.782 RESID 119 (I): C 175.900 175.900 175.610 0.290 RESID 119 (I): CA 59.340 59.340 60.831 -1.491 RESID 119 (I): CB 39.550 39.550 38.771 0.779 RESID 119 (I): H 7.800 7.800 8.053 -0.253 RESID 120 (R): N 126.110 126.110 127.533 -1.423 RESID 120 (R): HA 5.040 5.040 4.710 0.330 RESID 120 (R): C 175.300 175.300 174.515 0.785 RESID 120 (R): CA 54.990 54.990 53.886 1.104 RESID 120 (R): CB 34.760 34.760 33.431 1.329 RESID 120 (R): H 9.400 9.400 8.937 0.463 RESID 121 (R): N 126.600 126.600 122.112 4.488 RESID 121 (R): HA 5.350 5.350 4.685 0.665 RESID 121 (R): C 175.020 175.020 174.831 0.189 RESID 121 (R): CA 55.250 55.250 54.566 0.684 RESID 121 (R): CB 31.830 31.830 31.415 0.415 RESID 121 (R): H 9.110 9.110 8.601 0.509 RESID 122 (S): N 118.200 118.200 117.971 0.229 RESID 122 (S): HA 5.730 5.730 5.710 0.020 RESID 122 (S): C 173.010 173.010 173.375 -0.365 RESID 122 (S): CA 58.100 58.100 56.451 1.649 RESID 122 (S): CB 66.850 66.850 65.916 0.934 RESID 122 (S): H 9.290 9.290 9.062 0.228 RESID 123 (K): N 120.480 120.480 123.290 -2.810 RESID 123 (K): HA 5.780 5.780 5.111 0.669 RESID 123 (K): C 175.600 175.600 175.581 0.019 RESID 123 (K): CA 54.130 54.130 54.834 -0.704 RESID 123 (K): CB 36.330 36.330 35.825 0.505 RESID 123 (K): H 8.650 8.650 9.012 -0.362 RESID 124 (R): N 124.980 124.980 125.014 -0.034 RESID 124 (R): HA 3.940 3.940 4.826 -0.886 RESID 124 (R): C 176.500 176.500 175.863 0.637 RESID 124 (R): CA 56.900 56.900 56.130 0.770 RESID 124 (R): CB 30.380 30.380 31.442 -1.062 RESID 124 (R): H 8.200 8.200 8.922 -0.722 N HA C CA CB H RESID 3 (S): -3.810 0.005 -0.208 0.237 1.489 0.030 RESID 4 (G): -0.374 ----- 0.130 -1.218 ----- 0.388 RESID 5 (T): 3.786 -0.005 0.232 2.143 -0.850 0.525 RESID 6 (W): 1.860 -0.023 ----- -0.118 0.886 0.835 RESID 7 (Q): ----- 0.169 1.207 0.309 1.252 ----- RESID 8 (V): 3.380 -0.219 ----- 1.054 -0.456 -0.446 RESID 9 (Y): -0.990 0.209 1.293 0.634 0.931 0.378 RESID 10 (A): -1.229 0.295 -0.814 -0.270 0.888 -0.592 RESID 11 (Q): -0.719 0.895 -0.454 -0.555 3.279 0.317 RESID 12 (E): 2.353 0.127 -0.884 -0.108 1.380 0.565 RESID 13 (N): -1.997 0.135 1.188 0.544 0.583 0.312 RESID 14 (Y): -4.989 -0.139 -0.337 -1.142 -0.763 -0.519 RESID 15 (E): -0.499 -0.428 0.021 1.337 -0.063 -0.192 RESID 16 (E): -0.689 -0.230 0.290 1.501 -0.966 0.641 RESID 17 (F): 4.559 -0.300 -1.080 2.753 1.560 1.001 RESID 18 (L): -3.465 0.322 0.413 0.433 0.177 0.341 RESID 19 (K): 0.398 -0.048 0.874 0.093 0.139 0.184 RESID 20 (A): 5.026 -0.156 0.593 1.641 -1.122 0.467 RESID 21 (L): 0.161 -0.683 0.176 1.586 0.988 0.260 RESID 22 (A): -0.764 0.041 0.283 -0.270 -0.805 0.530 RESID 23 (L): -1.245 0.002 -0.579 1.565 -1.165 -0.416 RESID 24 (P): ----- 0.016 -0.183 0.366 0.233 ----- RESID 25 (E): -1.158 -0.008 -0.200 -0.482 0.351 -0.108 RESID 26 (D): -0.770 -0.069 -0.333 0.452 -0.187 0.337 RESID 27 (L): 1.210 -0.015 -0.201 0.430 -0.251 -0.205 RESID 28 (I): 0.673 -0.233 -0.714 1.593 -0.350 -0.197 RESID 29 (K): -1.365 -0.166 0.846 0.745 0.025 0.227 RESID 30 (M): 1.786 -0.271 -0.460 -0.025 -0.188 0.173 RESID 31 (A): -2.463 0.157 ----- -1.240 0.937 -0.440 RESID 32 (R): 5.811 0.205 -0.721 2.046 0.454 0.067 RESID 33 (D): -1.072 0.330 0.039 -0.348 -1.124 0.655 RESID 34 (I): -2.151 0.168 1.289 -1.064 1.199 -0.030 RESID 35 (K): 3.509 -0.110 -0.834 -1.287 -0.012 0.859 RESID 36 (P): ----- 0.038 ----- 1.252 -0.042 ----- RESID 37 (I): ----- 0.757 0.172 0.182 1.305 ----- RESID 38 (V): -0.337 0.872 0.106 -0.793 2.685 0.579 RESID 39 (E): -0.588 0.833 1.308 -1.893 1.089 1.253 RESID 40 (I): -0.585 0.010 2.627 2.470 -1.679 1.185 RESID 41 (Q): 1.001 -0.125 0.535 1.223 0.326 0.691 RESID 42 (Q): 2.649 -0.143 0.044 0.205 -1.207 -0.150 RESID 43 (K): 9.602 0.028 0.170 -0.441 -0.332 0.287 RESID 44 (G): 2.669 ----- 0.037 1.578 ----- 0.779 RESID 45 (D): 4.177 -0.007 -1.074 0.726 -0.488 0.229 RESID 46 (D): -0.949 -0.187 0.433 -0.731 -0.557 0.492 RESID 47 (F): -0.826 0.202 1.713 0.888 1.553 0.035 RESID 48 (V): 0.185 0.111 1.028 1.201 1.678 -0.413 RESID 49 (V): -1.973 0.560 0.294 -0.090 1.246 0.067 RESID 50 (T): 4.037 0.289 0.373 0.394 0.681 0.333 RESID 51 (S): -0.049 0.454 0.250 0.243 -0.858 0.457 RESID 52 (K): -1.380 0.992 -0.888 -0.182 3.026 0.726 RESID 53 (T): 0.184 0.276 0.573 0.669 -1.532 0.060 RESID 54 (P): ----- -0.098 0.691 1.972 0.342 ----- RESID 55 (R): -5.827 0.037 -1.595 -0.739 0.991 0.091 RESID 56 (Q): 1.211 0.199 0.053 0.780 -0.502 -0.895 RESID 57 (T): 3.624 0.374 0.118 -0.051 1.467 0.294 RESID 58 (V): 2.515 -0.027 -0.177 1.024 2.729 0.222 RESID 59 (T): 5.887 0.159 -0.460 0.679 0.507 0.683 RESID 60 (N): -1.533 0.259 -0.279 0.297 2.779 -0.041 RESID 61 (S): -2.234 -0.019 -0.014 0.592 -0.549 0.149 RESID 62 (F): -0.203 0.118 -0.303 -0.029 -0.410 -0.451 RESID 63 (T): 3.150 0.428 0.761 -0.101 2.637 0.899 RESID 64 (L): -1.738 0.494 -0.058 0.094 0.411 0.228 RESID 65 (G): -4.320 ----- -0.442 0.388 ----- 0.041 RESID 66 (K): 1.698 0.160 0.978 -0.185 -0.281 -0.082 RESID 67 (E): 8.122 -0.423 -0.821 3.925 -0.260 0.415 RESID 68 (A): 0.629 0.135 0.348 0.452 0.373 0.495 RESID 69 (D): -2.325 0.071 -1.594 1.245 1.402 -0.307 RESID 70 (I): 6.736 -0.158 0.864 -1.651 -0.911 -0.113 RESID 71 (T): 5.916 0.298 0.505 0.213 0.166 1.008 RESID 72 (T): -4.545 0.060 0.919 -0.558 0.080 0.198 RESID 73 (M): -5.388 -0.060 -0.873 0.534 2.278 1.642 RESID 74 (D): -6.136 0.425 -1.459 -2.600 -2.501 1.061 RESID 75 (G): 1.812 ----- 1.270 1.714 ----- -0.240 RESID 76 (K): 0.469 -0.085 -0.165 0.432 -1.555 0.642 RESID 77 (K): -3.136 0.563 0.012 -1.037 0.659 -0.266 RESID 78 (L): -2.376 0.166 0.121 -0.535 0.248 0.280 RESID 79 (K): -1.363 0.535 0.879 -0.666 3.304 -0.046 RESID 80 (C): -10.934 -0.013 -0.948 -0.815 18.501 -0.488 RESID 81 (T): -5.020 -0.145 -0.281 0.416 0.206 0.174 RESID 82 (V): 6.826 -0.591 1.094 2.783 -3.994 1.865 RESID 83 (H): 2.698 0.334 0.982 0.852 1.319 0.651 RESID 84 (L): -3.263 0.423 0.928 -0.279 2.171 0.395 RESID 85 (A): -1.919 0.103 0.380 0.269 0.167 0.422 RESID 86 (N): ----- 0.014 0.113 0.131 0.823 ----- RESID 87 (G): 0.975 ----- 0.124 0.469 ----- 0.276 RESID 88 (K): 1.359 -0.245 1.016 0.734 -0.255 0.139 RESID 89 (L): 1.610 0.195 1.802 0.687 0.189 0.313 RESID 90 (V): -2.057 0.845 0.736 -0.053 3.800 0.464 RESID 91 (C): -6.466 0.543 -0.592 -1.549 15.685 0.089 RESID 92 (K): -0.649 0.297 -1.010 0.229 0.081 0.558 RESID 93 (S): -1.472 -0.144 -0.868 -1.617 1.858 -0.326 RESID 94 (E): -0.728 -0.259 0.065 0.974 -0.751 0.031 RESID 95 (K): -4.325 0.274 1.149 0.627 2.610 0.443 RESID 96 (F): -3.813 1.390 0.046 -0.406 1.324 -0.418 RESID 97 (S): -1.962 0.287 -0.274 -0.285 0.521 -0.263 RESID 98 (H): 1.449 0.356 0.921 1.565 4.362 -0.131 RESID 99 (E): -1.573 0.517 0.287 0.084 1.722 0.025 RESID 101 (E): 1.359 0.404 ----- -0.119 1.629 -0.200 RESID 102 (V): -1.237 0.391 -0.374 0.338 1.975 0.233 RESID 103 (K): 0.474 0.047 -0.364 0.134 0.558 0.004 RESID 104 (G): 0.252 ----- 0.191 1.156 ----- 0.308 RESID 105 (N): -0.340 0.097 ----- 0.292 -0.532 0.605 RESID 106 (E): 1.386 0.457 ----- 0.317 -1.201 0.213 RESID 107 (M): 1.567 -0.086 ----- -0.422 0.719 0.034 RESID 108 (V): 0.673 0.463 ----- 1.855 -0.191 -0.124 RESID 109 (E): -0.419 -0.343 -0.627 0.248 1.144 0.254 RESID 110 (T): 0.155 -0.046 1.249 0.132 -0.506 0.042 RESID 111 (I): 3.770 0.811 -0.085 1.206 0.447 1.016 RESID 112 (T): 5.278 0.883 1.078 -0.371 0.818 1.070 RESID 113 (F): 0.985 -0.056 -0.073 0.618 0.342 0.393 RESID 114 (G): 5.251 ----- 0.623 0.874 ----- -0.845 RESID 115 (G): -0.222 ----- 0.313 -0.090 ----- 0.372 RESID 116 (V): 2.237 -0.080 -0.011 1.246 -0.026 0.311 RESID 117 (T): -0.571 0.591 0.291 -0.085 1.682 0.290 RESID 118 (L): 3.261 0.399 0.616 -0.169 1.785 1.989 RESID 119 (I): -3.858 0.782 0.290 -1.491 0.779 -0.253 RESID 120 (R): -1.423 0.330 0.785 1.104 1.329 0.463 RESID 121 (R): 4.488 0.665 0.189 0.684 0.415 0.509 RESID 122 (S): 0.229 0.020 -0.365 1.649 0.934 0.228 RESID 123 (K): -2.810 0.669 0.019 -0.704 0.505 -0.362 RESID 124 (R): -0.034 -0.886 0.637 0.770 -1.062 -0.722 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 115 Average Difference: -0.125 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 129 Average Difference: -0.163 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.757 ppm Count: 113 Average Difference: -0.154 +/- 0.745 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 122 Average Difference: -0.348 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 2.659 ppm Count: 114 Average Difference: -0.803 +/- 2.547 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 115 Average Difference: -0.248 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.558 -0.098 RESID 2 (F): C 175.900 175.900 176.074 -0.174 RESID 2 (F): CA 61.170 61.170 59.329 1.841 RESID 2 (F): CB 40.690 40.690 39.934 0.756 RESID 3 (S): N 111.380 111.380 115.000 -3.620 RESID 3 (S): HA 4.420 4.420 4.257 0.163 RESID 3 (S): C 174.700 174.700 174.674 0.026 RESID 3 (S): CA 60.000 60.000 59.266 0.734 RESID 3 (S): CB 64.140 64.140 62.282 1.858 RESID 3 (S): H 7.968 7.968 8.097 -0.129 RESID 4 (G): N 111.480 111.480 111.944 -0.464 RESID 4 (G): C 171.800 171.800 171.329 0.471 RESID 4 (G): CA 44.150 44.150 45.499 -1.349 RESID 4 (G): H 9.080 9.080 8.135 0.945 RESID 5 (T): N 117.770 117.770 113.477 4.293 RESID 5 (T): HA 4.980 4.980 5.002 -0.022 RESID 5 (T): C 173.190 173.190 172.973 0.217 RESID 5 (T): CA 62.930 62.930 60.263 2.667 RESID 5 (T): CB 69.310 69.310 70.674 -1.364 RESID 5 (T): H 8.270 8.270 7.579 0.691 RESID 6 (W): N 127.500 127.500 126.237 1.263 RESID 6 (W): HA 5.130 5.130 5.219 -0.089 RESID 6 (W): CA 55.300 55.300 55.657 -0.358 RESID 6 (W): CB 32.290 32.290 31.351 0.939 RESID 6 (W): H 9.560 9.560 8.787 0.773 RESID 7 (Q): HA 4.970 4.970 4.791 0.179 RESID 7 (Q): C 175.900 175.900 174.939 0.961 RESID 7 (Q): CA 54.720 54.720 54.819 -0.099 RESID 7 (Q): CB 32.400 32.400 30.080 2.320 RESID 8 (V): N 131.400 131.400 125.109 6.291 RESID 8 (V): HA 4.450 4.450 4.642 -0.192 RESID 8 (V): CA 63.500 63.500 62.109 1.391 RESID 8 (V): CB 32.300 32.300 32.067 0.233 RESID 8 (V): H 8.270 8.270 8.321 -0.051 RESID 9 (Y): N 123.300 123.300 121.256 2.044 RESID 9 (Y): HA 5.140 5.140 4.897 0.243 RESID 9 (Y): C 174.600 174.600 173.375 1.225 RESID 9 (Y): CA 56.600 56.600 56.646 -0.046 RESID 9 (Y): CB 40.880 40.880 39.761 1.119 RESID 9 (Y): H 9.570 9.570 9.266 0.304 RESID 10 (A): N 125.800 125.800 128.252 -2.452 RESID 10 (A): HA 4.680 4.680 4.419 0.261 RESID 10 (A): C 175.200 175.200 175.887 -0.687 RESID 10 (A): CA 51.780 51.780 52.125 -0.345 RESID 10 (A): CB 22.070 22.070 20.825 1.245 RESID 10 (A): H 7.330 7.330 8.048 -0.718 RESID 11 (Q): N 118.300 118.300 118.570 -0.270 RESID 11 (Q): HA 5.370 5.370 4.727 0.643 RESID 11 (Q): C 174.700 174.700 174.924 -0.224 RESID 11 (Q): CA 54.460 54.460 55.226 -0.766 RESID 11 (Q): CB 32.870 32.870 29.332 3.538 RESID 11 (Q): H 8.700 8.700 8.523 0.177 RESID 12 (E): N 123.800 123.800 118.946 4.854 RESID 12 (E): HA 4.600 4.600 4.494 0.106 RESID 12 (E): C 175.700 175.700 176.493 -0.793 RESID 12 (E): CA 55.300 55.300 55.143 0.157 RESID 12 (E): CB 31.760 31.760 30.561 1.199 RESID 12 (E): H 9.130 9.130 8.055 1.075 RESID 13 (N): N 117.550 117.550 119.847 -2.297 RESID 13 (N): HA 4.790 4.790 4.735 0.055 RESID 13 (N): C 175.600 175.600 175.193 0.407 RESID 13 (N): CA 54.100 54.100 53.142 0.958 RESID 13 (N): CB 37.100 37.100 36.708 0.392 RESID 13 (N): H 9.130 9.130 8.821 0.309 RESID 14 (Y): N 118.280 118.280 123.687 -5.407 RESID 14 (Y): HA 4.360 4.360 4.199 0.161 RESID 14 (Y): C 176.500 176.500 176.500 0.000 RESID 14 (Y): CA 60.590 60.590 63.399 -2.809 RESID 14 (Y): CB 39.450 39.450 38.843 0.607 RESID 14 (Y): H 7.900 7.900 8.436 -0.536 RESID 15 (E): N 118.600 118.600 118.007 0.593 RESID 15 (E): HA 3.550 3.550 4.009 -0.459 RESID 15 (E): C 178.500 178.500 178.559 -0.059 RESID 15 (E): CA 61.170 61.170 60.021 1.149 RESID 15 (E): CB 28.700 28.700 28.449 0.251 RESID 15 (E): H 8.960 8.960 9.209 -0.249 RESID 16 (E): N 118.800 118.800 120.199 -1.399 RESID 16 (E): HA 3.880 3.880 4.087 -0.207 RESID 16 (E): C 178.600 178.600 178.543 0.057 RESID 16 (E): CA 60.300 60.300 58.815 1.485 RESID 16 (E): CB 28.600 28.600 29.575 -0.975 RESID 16 (E): H 9.090 9.090 8.157 0.933 RESID 17 (F): N 124.200 124.200 119.682 4.518 RESID 17 (F): HA 3.960 3.960 4.267 -0.307 RESID 17 (F): C 176.400 176.400 177.660 -1.260 RESID 17 (F): CA 62.350 62.350 59.510 2.840 RESID 17 (F): CB 40.380 40.380 38.942 1.438 RESID 17 (F): H 8.410 8.410 7.936 0.474 RESID 18 (L): N 116.400 116.400 120.162 -3.762 RESID 18 (L): HA 3.780 3.780 3.511 0.269 RESID 18 (L): C 178.800 178.800 178.283 0.517 RESID 18 (L): CA 58.240 58.240 57.840 0.401 RESID 18 (L): CB 41.220 41.220 41.171 0.049 RESID 18 (L): H 8.200 8.200 7.738 0.462 RESID 19 (K): N 116.590 116.590 115.597 0.993 RESID 19 (K): HA 4.040 4.040 4.132 -0.092 RESID 19 (K): C 179.800 179.800 178.598 1.202 RESID 19 (K): CA 58.820 58.820 58.386 0.434 RESID 19 (K): CB 32.150 32.150 31.971 0.179 RESID 19 (K): H 7.790 7.790 7.692 0.098 RESID 20 (A): N 126.110 126.110 121.081 5.029 RESID 20 (A): HA 4.160 4.160 4.339 -0.179 RESID 20 (A): C 178.600 178.600 177.449 1.151 RESID 20 (A): CA 55.300 55.300 53.211 2.089 RESID 20 (A): CB 17.700 17.700 18.775 -1.075 RESID 20 (A): H 7.990 7.990 7.468 0.522 RESID 21 (L): N 117.110 117.110 117.513 -0.403 RESID 21 (L): HA 3.688 3.688 4.378 -0.690 RESID 21 (L): C 176.100 176.100 175.736 0.364 RESID 21 (L): CA 55.400 55.400 53.386 2.014 RESID 21 (L): CB 42.700 42.700 41.357 1.343 RESID 21 (L): H 7.380 7.380 7.104 0.276 RESID 22 (A): N 118.800 118.800 119.782 -0.982 RESID 22 (A): HA 3.985 3.985 3.979 0.006 RESID 22 (A): C 177.000 177.000 176.866 0.134 RESID 22 (A): CA 52.370 52.370 52.808 -0.438 RESID 22 (A): CB 15.960 15.960 16.954 -0.995 RESID 22 (A): H 7.920 7.920 7.438 0.482 RESID 23 (L): N 118.470 118.470 119.741 -1.271 RESID 23 (L): HA 4.425 4.425 4.539 -0.114 RESID 23 (L): C 174.500 174.500 175.202 -0.702 RESID 23 (L): CA 54.130 54.130 51.888 2.242 RESID 23 (L): CB 41.220 41.220 42.671 -1.451 RESID 23 (L): H 6.950 6.950 7.437 -0.487 RESID 24 (P): HA 4.475 4.475 4.514 -0.039 RESID 24 (P): C 177.500 177.500 177.421 0.079 RESID 24 (P): CA 62.940 62.940 62.328 0.612 RESID 24 (P): CB 32.600 32.600 32.535 0.065 RESID 25 (E): N 122.500 122.500 123.266 -0.766 RESID 25 (E): HA 3.860 3.860 3.901 -0.041 RESID 25 (E): C 177.900 177.900 178.190 -0.290 RESID 25 (E): CA 60.100 60.100 60.341 -0.241 RESID 25 (E): CB 29.690 29.690 29.388 0.302 RESID 25 (E): H 8.840 8.840 8.973 -0.133 RESID 26 (D): N 117.110 117.110 118.799 -1.689 RESID 26 (D): HA 4.360 4.360 4.400 -0.040 RESID 26 (D): C 177.900 177.900 178.536 -0.636 RESID 26 (D): CA 57.080 57.080 57.043 0.037 RESID 26 (D): CB 40.040 40.040 40.570 -0.530 RESID 26 (D): H 8.920 8.920 8.582 0.338 RESID 27 (L): N 121.990 121.990 120.580 1.410 RESID 27 (L): HA 4.270 4.270 4.252 0.018 RESID 27 (L): C 178.070 178.070 178.551 -0.481 RESID 27 (L): CA 57.650 57.650 56.827 0.823 RESID 27 (L): CB 42.230 42.230 42.621 -0.391 RESID 27 (L): H 7.220 7.220 7.427 -0.207 RESID 28 (I): N 120.350 120.350 120.775 -0.425 RESID 28 (I): HA 3.317 3.317 3.495 -0.178 RESID 28 (I): C 177.400 177.400 177.973 -0.573 RESID 28 (I): CA 67.040 67.040 65.789 1.251 RESID 28 (I): CB 37.110 37.110 37.499 -0.389 RESID 28 (I): H 7.900 7.900 8.394 -0.494 RESID 29 (K): N 117.110 117.110 118.112 -1.002 RESID 29 (K): HA 3.947 3.947 4.010 -0.063 RESID 29 (K): C 178.900 178.900 178.388 0.512 RESID 29 (K): CA 60.000 60.000 59.561 0.439 RESID 29 (K): CB 32.390 32.390 32.457 -0.067 RESID 29 (K): H 7.850 7.850 7.879 -0.029 RESID 30 (M): N 117.110 117.110 115.136 1.974 RESID 30 (M): HA 4.320 4.320 4.528 -0.208 RESID 30 (M): C 177.500 177.500 178.339 -0.839 RESID 30 (M): CA 57.650 57.650 57.911 -0.261 RESID 30 (M): CB 32.970 32.970 33.213 -0.243 RESID 30 (M): H 7.450 7.450 7.406 0.044 RESID 31 (A): N 120.480 120.480 123.424 -2.944 RESID 31 (A): HA 4.270 4.270 4.148 0.122 RESID 31 (A): CA 53.545 53.545 54.762 -1.217 RESID 31 (A): CB 19.290 19.290 18.342 0.948 RESID 31 (A): H 8.420 8.420 8.866 -0.446 RESID 32 (R): N 122.170 122.170 115.372 6.798 RESID 32 (R): HA 4.109 4.109 3.862 0.247 RESID 32 (R): C 176.500 176.500 176.891 -0.391 RESID 32 (R): CA 61.170 61.170 58.663 2.507 RESID 32 (R): CB 30.600 30.600 30.138 0.462 RESID 32 (R): H 7.770 7.770 7.586 0.184 RESID 33 (D): N 116.550 116.550 116.211 0.339 RESID 33 (D): HA 4.920 4.920 4.632 0.288 RESID 33 (D): C 175.900 175.900 176.199 -0.299 RESID 33 (D): CA 54.130 54.130 53.898 0.232 RESID 33 (D): CB 41.760 41.760 42.148 -0.388 RESID 33 (D): H 8.330 8.330 7.745 0.585 RESID 34 (I): N 120.060 120.060 122.469 -2.409 RESID 34 (I): HA 4.120 4.120 3.925 0.195 RESID 34 (I): C 176.100 176.100 175.113 0.987 RESID 34 (I): CA 61.170 61.170 62.058 -0.888 RESID 34 (I): CB 37.860 37.860 36.422 1.438 RESID 34 (I): H 7.240 7.240 7.226 0.014 RESID 35 (K): N 131.170 131.170 126.920 4.250 RESID 35 (K): HA 4.700 4.700 4.783 -0.083 RESID 35 (K): C 173.700 173.700 174.539 -0.839 RESID 35 (K): CA 52.970 52.970 54.549 -1.579 RESID 35 (K): CB 32.750 32.750 32.517 0.232 RESID 35 (K): H 8.980 8.980 8.130 0.850 RESID 36 (P): HA 4.510 4.510 4.515 -0.005 RESID 36 (P): CA 63.523 63.523 61.991 1.532 RESID 36 (P): CB 32.840 32.840 32.903 -0.062 RESID 37 (I): HA 4.920 4.920 4.236 0.684 RESID 37 (I): C 175.500 175.500 175.284 0.216 RESID 37 (I): CA 60.588 60.588 59.965 0.623 RESID 37 (I): CB 40.630 40.630 39.232 1.398 RESID 38 (V): N 129.000 129.000 129.622 -0.622 RESID 38 (V): HA 5.120 5.120 4.253 0.867 RESID 38 (V): C 175.100 175.100 175.178 -0.078 RESID 38 (V): CA 61.176 61.176 61.313 -0.137 RESID 38 (V): CB 34.850 34.850 31.490 3.360 RESID 38 (V): H 9.540 9.540 9.128 0.412 RESID 39 (E): N 128.350 128.350 129.171 -0.821 RESID 39 (E): HA 5.440 5.440 4.602 0.838 RESID 39 (E): C 176.000 176.000 174.685 1.315 RESID 39 (E): CA 54.720 54.720 56.653 -1.933 RESID 39 (E): CB 32.410 32.410 31.154 1.256 RESID 39 (E): H 9.590 9.590 8.295 1.295 RESID 40 (I): N 126.110 126.110 125.448 0.662 RESID 40 (I): HA 5.050 5.050 4.921 0.129 RESID 40 (I): C 175.800 175.800 173.121 2.679 RESID 40 (I): CA 61.330 61.330 58.958 2.372 RESID 40 (I): CB 40.160 40.160 41.999 -1.839 RESID 40 (I): H 9.630 9.630 8.575 1.055 RESID 41 (Q): N 128.360 128.360 127.253 1.107 RESID 41 (Q): HA 4.720 4.720 4.799 -0.079 RESID 41 (Q): C 173.900 173.900 173.494 0.406 RESID 41 (Q): CA 54.940 54.940 54.285 0.655 RESID 41 (Q): CB 31.820 31.820 31.715 0.105 RESID 41 (Q): H 9.270 9.270 8.745 0.525 RESID 42 (Q): N 126.110 126.110 122.721 3.389 RESID 42 (Q): HA 4.380 4.380 4.671 -0.291 RESID 42 (Q): C 174.700 174.700 175.341 -0.641 RESID 42 (Q): CA 54.150 54.150 54.054 0.096 RESID 42 (Q): CB 30.000 30.000 30.870 -0.870 RESID 42 (Q): H 8.250 8.250 8.268 -0.018 RESID 43 (K): N 130.610 130.610 120.282 10.328 RESID 43 (K): HA 4.460 4.460 4.377 0.083 RESID 43 (K): C 176.030 176.030 175.779 0.251 RESID 43 (K): CA 55.306 55.306 56.230 -0.924 RESID 43 (K): CB 33.270 33.270 33.313 -0.043 RESID 43 (K): H 8.820 8.820 8.263 0.557 RESID 44 (G): N 117.110 117.110 111.873 5.237 RESID 44 (G): C 174.300 174.300 174.131 0.169 RESID 44 (G): CA 47.480 47.480 45.832 1.648 RESID 44 (G): H 8.940 8.940 8.361 0.579 RESID 45 (D): N 127.799 127.799 124.289 3.510 RESID 45 (D): HA 4.870 4.870 4.980 -0.110 RESID 45 (D): C 174.700 174.700 174.803 -0.103 RESID 45 (D): CA 54.719 54.719 54.651 0.068 RESID 45 (D): CB 41.270 41.270 43.546 -2.276 RESID 45 (D): H 8.870 8.870 8.397 0.473 RESID 46 (D): N 120.480 120.480 121.847 -1.367 RESID 46 (D): HA 5.230 5.230 5.277 -0.047 RESID 46 (D): C 175.070 175.070 174.929 0.141 RESID 46 (D): CA 54.132 54.132 54.733 -0.601 RESID 46 (D): CB 41.570 41.570 41.719 -0.150 RESID 46 (D): H 8.060 8.060 7.965 0.095 RESID 47 (F): N 122.730 122.730 123.493 -0.763 RESID 47 (F): HA 5.090 5.090 4.492 0.598 RESID 47 (F): C 176.400 176.400 174.646 1.754 RESID 47 (F): CA 56.420 56.420 55.586 0.834 RESID 47 (F): CB 44.150 44.150 41.873 2.277 RESID 47 (F): H 9.296 9.296 9.069 0.227 RESID 48 (V): N 121.690 121.690 122.003 -0.313 RESID 48 (V): HA 4.500 4.500 4.424 0.076 RESID 48 (V): C 175.700 175.700 174.828 0.872 RESID 48 (V): CA 62.930 62.930 61.687 1.243 RESID 48 (V): CB 34.670 34.670 33.108 1.562 RESID 48 (V): H 8.520 8.520 8.797 -0.277 RESID 49 (V): N 127.200 127.200 122.785 4.415 RESID 49 (V): HA 5.250 5.250 5.095 0.155 RESID 49 (V): C 175.700 175.700 175.309 0.391 RESID 49 (V): CA 61.180 61.180 59.846 1.334 RESID 49 (V): CB 34.660 34.660 33.931 0.729 RESID 49 (V): H 9.330 9.330 8.879 0.451 RESID 50 (T): N 128.500 128.500 121.409 7.091 RESID 50 (T): HA 5.430 5.430 5.169 0.261 RESID 50 (T): C 173.810 173.810 173.530 0.280 RESID 50 (T): CA 61.530 61.530 61.395 0.135 RESID 50 (T): CB 70.760 70.760 71.174 -0.414 RESID 50 (T): H 9.730 9.730 9.049 0.681 RESID 51 (S): N 122.730 122.730 122.019 0.711 RESID 51 (S): HA 5.430 5.430 4.896 0.534 RESID 51 (S): C 173.800 173.800 173.853 -0.053 RESID 51 (S): CA 57.060 57.060 57.068 -0.007 RESID 51 (S): CB 64.550 64.550 64.842 -0.292 RESID 51 (S): H 9.190 9.190 8.325 0.865 RESID 52 (K): N 125.550 125.550 125.096 0.454 RESID 52 (K): HA 5.310 5.310 4.541 0.769 RESID 52 (K): C 175.900 175.900 175.207 0.693 RESID 52 (K): CA 56.120 56.120 55.498 0.622 RESID 52 (K): CB 36.130 36.130 33.751 2.379 RESID 52 (K): H 9.490 9.490 8.681 0.809 RESID 53 (T): N 115.980 115.980 116.528 -0.548 RESID 53 (T): HA 5.024 5.024 4.740 0.284 RESID 53 (T): C 173.400 173.400 172.939 0.461 RESID 53 (T): CA 59.140 59.140 58.558 0.582 RESID 53 (T): CB 69.300 69.300 70.726 -1.426 RESID 53 (T): H 8.760 8.760 7.959 0.801 RESID 54 (P): HA 4.350 4.350 4.351 -0.001 RESID 54 (P): C 177.200 177.200 177.021 0.179 RESID 54 (P): CA 66.458 66.458 64.599 1.859 RESID 54 (P): CB 32.400 32.400 32.020 0.380 RESID 55 (R): N 111.480 111.480 115.920 -4.440 RESID 55 (R): HA 4.510 4.510 4.497 0.013 RESID 55 (R): C 175.800 175.800 176.808 -1.008 RESID 55 (R): CA 55.893 55.893 56.575 -0.682 RESID 55 (R): CB 32.520 32.520 31.939 0.581 RESID 55 (R): H 8.010 8.010 7.778 0.232 RESID 56 (Q): N 118.230 118.230 116.437 1.793 RESID 56 (Q): HA 4.830 4.830 4.546 0.284 RESID 56 (Q): C 174.200 174.200 174.119 0.081 RESID 56 (Q): CA 55.610 55.610 55.272 0.338 RESID 56 (Q): CB 32.880 32.880 32.515 0.365 RESID 56 (Q): H 7.530 7.530 8.219 -0.689 RESID 57 (T): N 120.480 120.480 115.914 4.566 RESID 57 (T): HA 5.330 5.330 4.996 0.334 RESID 57 (T): C 174.000 174.000 174.947 -0.947 RESID 57 (T): CA 61.760 61.760 61.806 -0.046 RESID 57 (T): CB 71.500 71.500 69.304 2.196 RESID 57 (T): H 8.610 8.610 8.375 0.235 RESID 58 (V): N 125.200 125.200 119.927 5.273 RESID 58 (V): HA 4.540 4.540 4.597 -0.057 RESID 58 (V): C 174.400 174.400 174.422 -0.022 RESID 58 (V): CA 61.170 61.170 59.906 1.264 RESID 58 (V): CB 35.560 35.560 34.904 0.656 RESID 58 (V): H 8.830 8.830 8.469 0.361 RESID 59 (T): N 125.500 125.500 116.304 9.196 RESID 59 (T): HA 5.260 5.260 5.186 0.074 RESID 59 (T): C 173.400 173.400 174.121 -0.721 RESID 59 (T): CA 61.980 61.980 61.285 0.695 RESID 59 (T): CB 71.150 71.150 71.502 -0.352 RESID 59 (T): H 8.870 8.870 8.411 0.459 RESID 60 (N): N 124.700 124.700 124.207 0.493 RESID 60 (N): HA 5.270 5.270 5.134 0.136 RESID 60 (N): C 173.300 173.300 173.894 -0.594 RESID 60 (N): CA 53.000 53.000 52.792 0.208 RESID 60 (N): CB 44.700 44.700 42.365 2.335 RESID 60 (N): H 9.180 9.180 8.507 0.673 RESID 61 (S): N 115.980 115.980 118.946 -2.966 RESID 61 (S): HA 5.430 5.430 5.560 -0.130 RESID 61 (S): C 173.300 173.300 173.494 -0.194 RESID 61 (S): CA 57.060 57.060 56.762 0.298 RESID 61 (S): CB 65.590 65.590 65.897 -0.307 RESID 61 (S): H 8.840 8.840 8.656 0.184 RESID 62 (F): N 117.670 117.670 118.383 -0.713 RESID 62 (F): HA 5.020 5.020 4.913 0.107 RESID 62 (F): C 173.100 173.100 173.191 -0.091 RESID 62 (F): CA 56.590 56.590 56.502 0.089 RESID 62 (F): CB 40.030 40.030 40.770 -0.740 RESID 62 (F): H 8.235 8.235 8.698 -0.463 RESID 63 (T): N 119.920 119.920 116.371 3.549 RESID 63 (T): HA 5.500 5.500 4.949 0.551 RESID 63 (T): C 175.600 175.600 174.507 1.093 RESID 63 (T): CA 61.170 61.170 61.400 -0.230 RESID 63 (T): CB 72.320 72.320 70.306 2.014 RESID 63 (T): H 9.650 9.650 8.807 0.843 RESID 64 (L): N 126.300 126.300 128.068 -1.768 RESID 64 (L): HA 4.430 4.430 3.996 0.434 RESID 64 (L): C 178.000 178.000 178.488 -0.488 RESID 64 (L): CA 56.100 56.100 56.171 -0.071 RESID 64 (L): CB 41.330 41.330 40.839 0.491 RESID 64 (L): H 9.280 9.280 8.968 0.312 RESID 65 (G): N 107.520 107.520 112.441 -4.921 RESID 65 (G): C 173.800 173.800 173.436 0.364 RESID 65 (G): CA 45.780 45.780 44.988 0.792 RESID 65 (G): H 9.110 9.110 9.107 0.003 RESID 66 (K): N 121.600 121.600 120.127 1.473 RESID 66 (K): HA 4.780 4.780 4.637 0.143 RESID 66 (K): C 175.600 175.600 175.297 0.303 RESID 66 (K): CA 54.100 54.100 54.718 -0.619 RESID 66 (K): CB 34.620 34.620 35.906 -1.286 RESID 66 (K): H 7.910 7.910 7.937 -0.027 RESID 67 (E): N 129.400 129.400 123.727 5.673 RESID 67 (E): HA 4.070 4.070 4.414 -0.344 RESID 67 (E): C 175.030 175.030 175.415 -0.385 RESID 67 (E): CA 59.220 59.220 55.957 3.263 RESID 67 (E): CB 30.400 30.400 29.937 0.463 RESID 67 (E): H 8.940 8.940 8.782 0.158 RESID 68 (A): N 130.940 130.940 130.113 0.827 RESID 68 (A): HA 4.900 4.900 4.687 0.213 RESID 68 (A): C 176.000 176.000 175.624 0.376 RESID 68 (A): CA 51.000 51.000 50.509 0.491 RESID 68 (A): CB 22.440 22.440 21.882 0.558 RESID 68 (A): H 8.660 8.660 8.276 0.384 RESID 69 (D): N 120.500 120.500 123.423 -2.923 RESID 69 (D): HA 5.000 5.000 4.804 0.196 RESID 69 (D): C 174.400 174.400 176.200 -1.800 RESID 69 (D): CA 54.670 54.670 54.191 0.479 RESID 69 (D): CB 41.930 41.930 41.304 0.625 RESID 69 (D): H 8.330 8.330 8.635 -0.305 RESID 70 (I): N 125.540 125.540 122.397 3.143 RESID 70 (I): HA 4.510 4.510 4.609 -0.099 RESID 70 (I): C 175.300 175.300 174.143 1.157 RESID 70 (I): CA 57.690 57.690 59.341 -1.651 RESID 70 (I): CB 40.040 40.040 41.244 -1.204 RESID 70 (I): H 8.850 8.850 8.592 0.258 RESID 71 (T): N 123.860 123.860 117.110 6.750 RESID 71 (T): HA 5.240 5.240 4.979 0.261 RESID 71 (T): C 174.600 174.600 174.264 0.336 RESID 71 (T): CA 61.610 61.610 61.507 0.103 RESID 71 (T): CB 70.370 70.370 70.356 0.015 RESID 71 (T): H 9.460 9.460 9.059 0.401 RESID 72 (T): N 115.980 115.980 119.297 -3.317 RESID 72 (T): HA 4.550 4.550 4.465 0.085 RESID 72 (T): C 177.300 177.300 176.827 0.473 RESID 72 (T): CA 60.550 60.550 61.000 -0.450 RESID 72 (T): CB 70.710 70.710 70.204 0.506 RESID 72 (T): H 8.700 8.700 8.144 0.556 RESID 73 (M): N 119.830 119.830 124.026 -4.196 RESID 73 (M): HA 4.110 4.110 4.398 -0.288 RESID 73 (M): C 176.200 176.200 175.479 0.721 RESID 73 (M): CA 58.900 58.900 57.650 1.250 RESID 73 (M): CB 34.760 34.760 32.035 2.725 RESID 73 (M): H 10.360 10.360 8.691 1.669 RESID 74 (D): N 112.220 112.220 119.022 -6.802 RESID 74 (D): HA 4.800 4.800 4.596 0.204 RESID 74 (D): C 175.600 175.600 177.250 -1.650 RESID 74 (D): CA 52.630 52.630 54.077 -1.447 RESID 74 (D): CB 38.870 38.870 40.797 -1.927 RESID 74 (D): H 8.680 8.680 7.638 1.042 RESID 75 (G): N 108.040 108.040 108.442 -0.402 RESID 75 (G): C 175.000 175.000 174.046 0.954 RESID 75 (G): CA 46.400 46.400 45.322 1.077 RESID 75 (G): H 7.600 7.600 7.874 -0.274 RESID 76 (K): N 120.500 120.500 120.901 -0.401 RESID 76 (K): HA 4.440 4.440 4.547 -0.107 RESID 76 (K): C 175.400 175.400 175.048 0.352 RESID 76 (K): CA 55.240 55.240 54.402 0.838 RESID 76 (K): CB 33.500 33.500 34.956 -1.456 RESID 76 (K): H 8.260 8.260 7.559 0.701 RESID 77 (K): N 119.300 119.300 126.115 -6.815 RESID 77 (K): HA 5.370 5.370 4.479 0.891 RESID 77 (K): C 176.100 176.100 175.861 0.239 RESID 77 (K): CA 54.360 54.360 56.459 -2.099 RESID 77 (K): CB 32.840 32.840 32.333 0.507 RESID 77 (K): H 8.130 8.130 8.566 -0.436 RESID 78 (L): N 123.860 123.860 127.775 -3.915 RESID 78 (L): HA 4.910 4.910 4.836 0.074 RESID 78 (L): C 175.600 175.600 175.475 0.125 RESID 78 (L): CA 53.170 53.170 53.718 -0.548 RESID 78 (L): CB 45.780 45.780 46.811 -1.031 RESID 78 (L): H 9.028 9.028 8.154 0.874 RESID 79 (K): N 119.280 119.280 120.618 -1.338 RESID 79 (K): HA 5.615 5.615 5.094 0.521 RESID 79 (K): C 176.600 176.600 175.465 1.135 RESID 79 (K): CA 55.000 55.000 55.335 -0.335 RESID 79 (K): CB 36.850 36.850 33.694 3.156 RESID 79 (K): H 8.240 8.240 8.366 -0.126 RESID 80 (C): N 115.980 115.980 124.806 -8.826 RESID 80 (C): HA 4.700 4.700 4.686 0.014 RESID 80 (C): C 173.500 173.500 175.838 -2.338 RESID 80 (C): CA 56.500 56.500 58.295 -1.795 RESID 80 (C): CB 45.700 45.700 27.644 18.056 RESID 80 (C): H 8.306 8.306 8.613 -0.307 RESID 81 (T): N 122.000 122.000 124.218 -2.218 RESID 81 (T): HA 4.303 4.303 4.515 -0.212 RESID 81 (T): C 173.100 173.100 174.457 -1.357 RESID 81 (T): CA 62.460 62.460 61.058 1.402 RESID 81 (T): CB 68.200 68.200 67.513 0.687 RESID 81 (T): H 8.840 8.840 8.782 0.058 RESID 82 (V): N 132.160 132.160 124.261 7.899 RESID 82 (V): HA 4.449 4.449 3.943 0.506 RESID 82 (V): C 175.100 175.100 175.042 0.058 RESID 82 (V): CA 61.760 61.760 63.432 -1.672 RESID 82 (V): CB 31.200 31.200 31.180 0.020 RESID 82 (V): H 9.520 9.520 7.480 2.040 RESID 83 (H): N 123.860 123.860 120.955 2.905 RESID 83 (H): HA 5.009 5.009 4.962 0.047 RESID 83 (H): C 173.500 173.500 173.120 0.380 RESID 83 (H): CA 55.300 55.300 53.819 1.481 RESID 83 (H): CB 33.400 33.400 32.647 0.753 RESID 83 (H): H 8.740 8.740 8.776 -0.036 RESID 84 (L): N 121.600 121.600 124.004 -2.404 RESID 84 (L): HA 5.420 5.420 4.545 0.875 RESID 84 (L): C 176.500 176.500 175.498 1.002 RESID 84 (L): CA 53.790 53.790 54.478 -0.688 RESID 84 (L): CB 44.740 44.740 43.474 1.266 RESID 84 (L): H 8.850 8.850 8.573 0.277 RESID 85 (A): N 128.800 128.800 129.475 -0.675 RESID 85 (A): HA 4.750 4.750 4.607 0.143 RESID 85 (A): C 177.000 177.000 176.692 0.308 RESID 85 (A): CA 51.480 51.480 52.147 -0.667 RESID 85 (A): CB 20.910 20.910 20.630 0.280 RESID 85 (A): H 9.230 9.230 8.640 0.590 RESID 86 (N): HA 4.430 4.430 4.445 -0.015 RESID 86 (N): C 175.400 175.400 175.461 -0.061 RESID 86 (N): CA 54.140 54.140 53.921 0.219 RESID 86 (N): CB 37.550 37.550 37.257 0.293 RESID 87 (G): N 103.430 103.430 102.808 0.622 RESID 87 (G): C 173.800 173.800 173.189 0.611 RESID 87 (G): CA 45.670 45.670 45.237 0.433 RESID 87 (G): H 8.620 8.620 8.475 0.145 RESID 88 (K): N 120.490 120.490 120.557 -0.067 RESID 88 (K): HA 5.120 5.120 5.194 -0.074 RESID 88 (K): C 175.500 175.500 174.885 0.615 RESID 88 (K): CA 55.140 55.140 54.645 0.495 RESID 88 (K): CB 34.610 34.610 35.023 -0.413 RESID 88 (K): H 7.880 7.880 7.463 0.417 RESID 89 (L): N 124.420 124.420 129.373 -4.953 RESID 89 (L): HA 4.730 4.730 4.228 0.502 RESID 89 (L): C 176.700 176.700 174.746 1.954 RESID 89 (L): CA 54.500 54.500 54.224 0.276 RESID 89 (L): CB 44.150 44.150 42.013 2.137 RESID 89 (L): H 8.780 8.780 7.981 0.799 RESID 90 (V): N 122.500 122.500 124.713 -2.213 RESID 90 (V): HA 5.420 5.420 4.455 0.965 RESID 90 (V): C 175.200 175.200 173.645 1.555 RESID 90 (V): CA 60.350 60.350 60.243 0.107 RESID 90 (V): CB 35.930 35.930 34.539 1.391 RESID 90 (V): H 9.050 9.050 8.661 0.389 RESID 91 (C): N 123.100 123.100 127.315 -4.215 RESID 91 (C): HA 5.370 5.370 4.764 0.606 RESID 91 (C): C 172.700 172.700 173.194 -0.494 RESID 91 (C): CA 55.230 55.230 57.938 -2.708 RESID 91 (C): CB 42.970 42.970 27.365 15.605 RESID 91 (C): H 8.820 8.820 8.340 0.480 RESID 92 (K): N 128.900 128.900 128.324 0.576 RESID 92 (K): HA 5.000 5.000 4.528 0.472 RESID 92 (K): C 174.270 174.270 175.684 -1.414 RESID 92 (K): CA 55.360 55.360 55.547 -0.187 RESID 92 (K): CB 35.960 35.960 34.021 1.939 RESID 92 (K): H 9.450 9.450 8.325 1.125 RESID 93 (S): N 119.300 119.300 121.490 -2.190 RESID 93 (S): HA 4.710 4.710 4.745 -0.035 RESID 93 (S): C 174.200 174.200 175.010 -0.810 RESID 93 (S): CA 55.430 55.430 57.261 -1.831 RESID 93 (S): CB 66.460 66.460 64.477 1.983 RESID 93 (S): H 8.620 8.620 8.670 -0.050 RESID 94 (E): N 119.900 119.900 119.821 0.079 RESID 94 (E): HA 4.090 4.090 4.272 -0.182 RESID 94 (E): C 177.600 177.600 176.305 1.295 RESID 94 (E): CA 59.440 59.440 57.264 2.175 RESID 94 (E): CB 29.360 29.360 30.059 -0.699 RESID 94 (E): H 8.670 8.670 8.715 -0.045 RESID 95 (K): N 113.500 113.500 117.494 -3.994 RESID 95 (K): HA 4.430 4.430 4.089 0.341 RESID 95 (K): C 175.980 175.980 174.750 1.230 RESID 95 (K): CA 56.180 56.180 56.137 0.043 RESID 95 (K): CB 35.220 35.220 33.390 1.830 RESID 95 (K): H 8.300 8.300 7.768 0.532 RESID 96 (F): N 113.270 113.270 116.014 -2.744 RESID 96 (F): HA 5.860 5.860 4.464 1.396 RESID 96 (F): C 173.900 173.900 173.887 0.013 RESID 96 (F): CA 55.890 55.890 56.062 -0.172 RESID 96 (F): CB 43.560 43.560 40.972 2.588 RESID 96 (F): H 7.000 7.000 7.106 -0.106 RESID 97 (S): N 112.050 112.050 112.087 -0.037 RESID 97 (S): HA 5.220 5.220 4.790 0.430 RESID 97 (S): C 172.560 172.560 172.628 -0.068 RESID 97 (S): CA 57.870 57.870 58.072 -0.202 RESID 97 (S): CB 65.990 65.990 65.836 0.154 RESID 97 (S): H 8.790 8.790 8.548 0.242 RESID 98 (H): N 126.300 126.300 122.924 3.376 RESID 98 (H): HA 5.190 5.190 5.175 0.015 RESID 98 (H): C 174.500 174.500 173.350 1.150 RESID 98 (H): CA 56.260 56.260 54.549 1.711 RESID 98 (H): CB 36.270 36.270 32.928 3.342 RESID 98 (H): H 9.190 9.190 8.472 0.718 RESID 99 (E): N 126.670 126.670 128.255 -1.585 RESID 99 (E): HA 5.390 5.390 4.935 0.455 RESID 99 (E): C 175.400 175.400 174.811 0.589 RESID 99 (E): CA 55.000 55.000 54.706 0.294 RESID 99 (E): CB 34.000 34.000 33.504 0.496 RESID 99 (E): H 8.350 8.350 9.096 -0.746 RESID 101 (E): N 125.500 125.500 125.171 0.329 RESID 101 (E): HA 5.160 5.160 4.701 0.459 RESID 101 (E): CA 54.090 54.090 54.768 -0.678 RESID 101 (E): CB 34.800 34.800 32.729 2.071 RESID 101 (E): H 8.900 8.900 8.616 0.284 RESID 102 (V): N 124.420 124.420 127.585 -3.165 RESID 102 (V): HA 4.630 4.630 4.342 0.288 RESID 102 (V): C 175.200 175.200 175.029 0.171 RESID 102 (V): CA 61.380 61.380 61.240 0.140 RESID 102 (V): CB 34.100 34.100 32.185 1.915 RESID 102 (V): H 8.790 8.790 8.487 0.303 RESID 103 (K): N 129.480 129.480 128.843 0.637 RESID 103 (K): HA 4.570 4.570 4.544 0.026 RESID 103 (K): C 176.500 176.500 176.954 -0.454 RESID 103 (K): CA 55.340 55.340 54.970 0.370 RESID 103 (K): CB 33.760 33.760 33.349 0.411 RESID 103 (K): H 8.950 8.950 8.983 -0.033 RESID 104 (G): N 116.700 116.700 117.655 -0.955 RESID 104 (G): C 174.500 174.500 175.135 -0.635 RESID 104 (G): CA 47.680 47.680 46.838 0.842 RESID 104 (G): H 9.140 9.140 8.949 0.191 RESID 105 (N): N 125.540 125.540 124.551 0.989 RESID 105 (N): HA 5.000 5.000 5.097 -0.097 RESID 105 (N): CA 53.130 53.130 52.506 0.624 RESID 105 (N): CB 39.060 39.060 39.942 -0.882 RESID 105 (N): H 9.030 9.030 8.440 0.590 RESID 106 (E): N 120.480 120.480 120.007 0.473 RESID 106 (E): HA 5.550 5.550 5.071 0.479 RESID 106 (E): CA 55.550 55.550 55.508 0.042 RESID 106 (E): CB 33.160 33.160 34.231 -1.071 RESID 106 (E): H 8.100 8.100 7.955 0.145 RESID 107 (M): N 124.080 124.080 124.020 0.060 RESID 107 (M): HA 5.120 5.120 5.251 -0.131 RESID 107 (M): CA 53.700 53.700 53.789 -0.089 RESID 107 (M): CB 36.800 36.800 35.416 1.383 RESID 107 (M): H 8.930 8.930 9.227 -0.297 RESID 108 (V): N 126.820 126.820 127.640 -0.820 RESID 108 (V): HA 5.250 5.250 4.470 0.780 RESID 108 (V): CA 61.340 61.340 61.398 -0.058 RESID 108 (V): CB 34.900 34.900 32.136 2.764 RESID 108 (V): H 9.017 9.017 9.177 -0.160 RESID 109 (E): N 128.300 128.300 128.411 -0.111 RESID 109 (E): HA 5.040 5.040 5.276 -0.236 RESID 109 (E): C 174.410 174.410 175.559 -1.149 RESID 109 (E): CA 54.440 54.440 54.224 0.215 RESID 109 (E): CB 34.760 34.760 33.123 1.637 RESID 109 (E): H 9.100 9.100 8.489 0.611 RESID 110 (T): N 120.760 120.760 120.669 0.091 RESID 110 (T): HA 4.850 4.850 5.011 -0.161 RESID 110 (T): C 174.900 174.900 173.521 1.379 RESID 110 (T): CA 61.980 61.980 61.874 0.106 RESID 110 (T): CB 69.520 69.520 70.383 -0.863 RESID 110 (T): H 8.876 8.876 8.978 -0.102 RESID 111 (I): N 131.030 131.030 127.353 3.677 RESID 111 (I): HA 5.240 5.240 4.627 0.613 RESID 111 (I): C 174.600 174.600 174.681 -0.081 RESID 111 (I): CA 60.310 60.310 58.977 1.333 RESID 111 (I): CB 41.220 41.220 40.834 0.386 RESID 111 (I): H 9.490 9.490 8.991 0.499 RESID 112 (T): N 122.800 122.800 118.133 4.667 RESID 112 (T): HA 5.960 5.960 5.084 0.876 RESID 112 (T): C 174.370 174.370 173.205 1.165 RESID 112 (T): CA 61.180 61.180 61.571 -0.391 RESID 112 (T): CB 71.250 71.250 70.083 1.167 RESID 112 (T): H 9.490 9.490 8.175 1.315 RESID 113 (F): N 124.980 124.980 124.298 0.682 RESID 113 (F): HA 4.820 4.820 4.670 0.150 RESID 113 (F): C 175.700 175.700 175.783 -0.083 RESID 113 (F): CA 58.800 58.800 57.894 0.906 RESID 113 (F): CB 43.480 43.480 42.926 0.554 RESID 113 (F): H 9.000 9.000 8.461 0.539 RESID 114 (G): N 116.550 116.550 111.231 5.319 RESID 114 (G): C 175.300 175.300 174.691 0.609 RESID 114 (G): CA 46.840 46.840 45.914 0.926 RESID 114 (G): H 8.410 8.410 9.130 -0.720 RESID 115 (G): N 105.640 105.640 106.358 -0.718 RESID 115 (G): C 174.200 174.200 173.946 0.254 RESID 115 (G): CA 44.890 44.890 44.902 -0.012 RESID 115 (G): H 8.560 8.560 8.148 0.412 RESID 116 (V): N 123.600 123.600 121.502 2.098 RESID 116 (V): HA 4.310 4.310 4.399 -0.089 RESID 116 (V): C 174.640 174.640 174.788 -0.148 RESID 116 (V): CA 62.250 62.250 60.778 1.472 RESID 116 (V): CB 34.170 34.170 33.673 0.497 RESID 116 (V): H 8.164 8.164 7.881 0.283 RESID 117 (T): N 123.270 123.270 123.616 -0.346 RESID 117 (T): HA 5.250 5.250 4.548 0.702 RESID 117 (T): C 173.800 173.800 173.537 0.263 RESID 117 (T): CA 61.900 61.900 61.626 0.274 RESID 117 (T): CB 70.450 70.450 68.358 2.092 RESID 117 (T): H 8.770 8.770 8.441 0.329 RESID 118 (L): N 132.800 132.800 128.766 4.034 RESID 118 (L): HA 4.880 4.880 4.318 0.562 RESID 118 (L): C 175.200 175.200 174.721 0.479 RESID 118 (L): CA 53.570 53.570 54.312 -0.742 RESID 118 (L): CB 44.730 44.730 42.721 2.009 RESID 118 (L): H 9.700 9.700 7.799 1.901 RESID 119 (I): N 124.980 124.980 127.524 -2.544 RESID 119 (I): HA 5.240 5.240 4.655 0.585 RESID 119 (I): C 175.900 175.900 174.689 1.211 RESID 119 (I): CA 59.340 59.340 60.142 -0.802 RESID 119 (I): CB 39.550 39.550 38.681 0.869 RESID 119 (I): H 7.800 7.800 8.307 -0.507 RESID 120 (R): N 126.110 126.110 126.484 -0.374 RESID 120 (R): HA 5.040 5.040 4.978 0.062 RESID 120 (R): C 175.300 175.300 174.359 0.941 RESID 120 (R): CA 54.990 54.990 53.452 1.538 RESID 120 (R): CB 34.760 34.760 33.475 1.285 RESID 120 (R): H 9.400 9.400 8.545 0.855 RESID 121 (R): N 126.600 126.600 120.014 6.586 RESID 121 (R): HA 5.350 5.350 4.679 0.671 RESID 121 (R): C 175.020 175.020 174.851 0.169 RESID 121 (R): CA 55.250 55.250 55.475 -0.225 RESID 121 (R): CB 31.830 31.830 32.645 -0.815 RESID 121 (R): H 9.110 9.110 8.357 0.753 RESID 122 (S): N 118.200 118.200 118.568 -0.368 RESID 122 (S): HA 5.730 5.730 5.719 0.011 RESID 122 (S): C 173.010 173.010 173.120 -0.110 RESID 122 (S): CA 58.100 58.100 56.315 1.785 RESID 122 (S): CB 66.850 66.850 65.296 1.554 RESID 122 (S): H 9.290 9.290 9.161 0.129 RESID 123 (K): N 120.480 120.480 122.779 -2.299 RESID 123 (K): HA 5.780 5.780 5.301 0.479 RESID 123 (K): C 175.600 175.600 175.304 0.296 RESID 123 (K): CA 54.130 54.130 54.927 -0.797 RESID 123 (K): CB 36.330 36.330 36.362 -0.032 RESID 123 (K): H 8.650 8.650 9.287 -0.637 RESID 124 (R): N 124.980 124.980 123.672 1.308 RESID 124 (R): HA 3.940 3.940 4.777 -0.837 RESID 124 (R): C 176.500 176.500 175.763 0.737 RESID 124 (R): CA 56.900 56.900 55.625 1.275 RESID 124 (R): CB 30.380 30.380 31.704 -1.324 RESID 124 (R): H 8.200 8.200 8.983 -0.783 N HA C CA CB H RESID 3 (S): -3.620 0.163 0.026 0.734 1.858 -0.129 RESID 4 (G): -0.464 ----- 0.471 -1.349 ----- 0.945 RESID 5 (T): 4.293 -0.022 0.217 2.667 -1.364 0.691 RESID 6 (W): 1.263 -0.089 ----- -0.358 0.939 0.773 RESID 7 (Q): ----- 0.179 0.961 -0.099 2.320 ----- RESID 8 (V): 6.291 -0.192 ----- 1.391 0.233 -0.051 RESID 9 (Y): 2.044 0.243 1.225 -0.046 1.119 0.304 RESID 10 (A): -2.452 0.261 -0.687 -0.345 1.245 -0.718 RESID 11 (Q): -0.270 0.643 -0.224 -0.766 3.538 0.177 RESID 12 (E): 4.854 0.106 -0.793 0.157 1.199 1.075 RESID 13 (N): -2.297 0.055 0.407 0.958 0.392 0.309 RESID 14 (Y): -5.407 0.161 0.000 -2.809 0.607 -0.536 RESID 15 (E): 0.593 -0.459 -0.059 1.149 0.251 -0.249 RESID 16 (E): -1.399 -0.207 0.057 1.485 -0.975 0.933 RESID 17 (F): 4.518 -0.307 -1.260 2.840 1.438 0.474 RESID 18 (L): -3.762 0.269 0.517 0.401 0.049 0.462 RESID 19 (K): 0.993 -0.092 1.202 0.434 0.179 0.098 RESID 20 (A): 5.029 -0.179 1.151 2.089 -1.075 0.522 RESID 21 (L): -0.403 -0.690 0.364 2.014 1.343 0.276 RESID 22 (A): -0.982 0.006 0.134 -0.438 -0.995 0.482 RESID 23 (L): -1.271 -0.114 -0.702 2.242 -1.451 -0.487 RESID 24 (P): ----- -0.039 0.079 0.612 0.065 ----- RESID 25 (E): -0.766 -0.041 -0.290 -0.241 0.302 -0.133 RESID 26 (D): -1.689 -0.040 -0.636 0.037 -0.530 0.338 RESID 27 (L): 1.410 0.018 -0.481 0.823 -0.391 -0.207 RESID 28 (I): -0.425 -0.178 -0.573 1.251 -0.389 -0.494 RESID 29 (K): -1.002 -0.063 0.512 0.439 -0.067 -0.029 RESID 30 (M): 1.974 -0.208 -0.839 -0.261 -0.243 0.044 RESID 31 (A): -2.944 0.122 ----- -1.217 0.948 -0.446 RESID 32 (R): 6.798 0.247 -0.391 2.507 0.462 0.184 RESID 33 (D): 0.339 0.288 -0.299 0.232 -0.388 0.585 RESID 34 (I): -2.409 0.195 0.987 -0.888 1.438 0.014 RESID 35 (K): 4.250 -0.083 -0.839 -1.579 0.232 0.850 RESID 36 (P): ----- -0.005 ----- 1.532 -0.062 ----- RESID 37 (I): ----- 0.684 0.216 0.623 1.398 ----- RESID 38 (V): -0.622 0.867 -0.078 -0.137 3.360 0.412 RESID 39 (E): -0.821 0.838 1.315 -1.933 1.256 1.295 RESID 40 (I): 0.662 0.129 2.679 2.372 -1.839 1.055 RESID 41 (Q): 1.107 -0.079 0.406 0.655 0.105 0.525 RESID 42 (Q): 3.389 -0.291 -0.641 0.096 -0.870 -0.018 RESID 43 (K): 10.328 0.083 0.251 -0.924 -0.043 0.557 RESID 44 (G): 5.237 ----- 0.169 1.648 ----- 0.579 RESID 45 (D): 3.510 -0.110 -0.103 0.068 -2.276 0.473 RESID 46 (D): -1.367 -0.047 0.141 -0.601 -0.150 0.095 RESID 47 (F): -0.763 0.598 1.754 0.834 2.277 0.227 RESID 48 (V): -0.313 0.076 0.872 1.243 1.562 -0.277 RESID 49 (V): 4.415 0.155 0.391 1.334 0.729 0.451 RESID 50 (T): 7.091 0.261 0.280 0.135 -0.414 0.681 RESID 51 (S): 0.711 0.534 -0.053 -0.007 -0.292 0.865 RESID 52 (K): 0.454 0.769 0.693 0.622 2.379 0.809 RESID 53 (T): -0.548 0.284 0.461 0.582 -1.426 0.801 RESID 54 (P): ----- -0.001 0.179 1.859 0.380 ----- RESID 55 (R): -4.440 0.013 -1.008 -0.682 0.581 0.232 RESID 56 (Q): 1.793 0.284 0.081 0.338 0.365 -0.689 RESID 57 (T): 4.566 0.334 -0.947 -0.046 2.196 0.235 RESID 58 (V): 5.273 -0.057 -0.022 1.264 0.656 0.361 RESID 59 (T): 9.196 0.074 -0.721 0.695 -0.352 0.459 RESID 60 (N): 0.493 0.136 -0.594 0.208 2.335 0.673 RESID 61 (S): -2.966 -0.130 -0.194 0.298 -0.307 0.184 RESID 62 (F): -0.713 0.107 -0.091 0.089 -0.740 -0.463 RESID 63 (T): 3.549 0.551 1.093 -0.230 2.014 0.843 RESID 64 (L): -1.768 0.434 -0.488 -0.071 0.491 0.312 RESID 65 (G): -4.921 ----- 0.364 0.792 ----- 0.003 RESID 66 (K): 1.473 0.143 0.303 -0.619 -1.286 -0.027 RESID 67 (E): 5.673 -0.344 -0.385 3.263 0.463 0.158 RESID 68 (A): 0.827 0.213 0.376 0.491 0.558 0.384 RESID 69 (D): -2.923 0.196 -1.800 0.479 0.625 -0.305 RESID 70 (I): 3.143 -0.099 1.157 -1.651 -1.204 0.258 RESID 71 (T): 6.750 0.261 0.336 0.103 0.015 0.401 RESID 72 (T): -3.317 0.085 0.473 -0.450 0.506 0.556 RESID 73 (M): -4.196 -0.288 0.721 1.250 2.725 1.669 RESID 74 (D): -6.802 0.204 -1.650 -1.447 -1.927 1.042 RESID 75 (G): -0.402 ----- 0.954 1.077 ----- -0.274 RESID 76 (K): -0.401 -0.107 0.352 0.838 -1.456 0.701 RESID 77 (K): -6.815 0.891 0.239 -2.099 0.507 -0.436 RESID 78 (L): -3.915 0.074 0.125 -0.548 -1.031 0.874 RESID 79 (K): -1.338 0.521 1.135 -0.335 3.156 -0.126 RESID 80 (C): -8.826 0.014 -2.338 -1.795 18.056 -0.307 RESID 81 (T): -2.218 -0.212 -1.357 1.402 0.687 0.058 RESID 82 (V): 7.899 0.506 0.058 -1.672 0.020 2.040 RESID 83 (H): 2.905 0.047 0.380 1.481 0.753 -0.036 RESID 84 (L): -2.404 0.875 1.002 -0.688 1.266 0.277 RESID 85 (A): -0.675 0.143 0.308 -0.667 0.280 0.590 RESID 86 (N): ----- -0.015 -0.061 0.219 0.293 ----- RESID 87 (G): 0.622 ----- 0.611 0.433 ----- 0.145 RESID 88 (K): -0.067 -0.074 0.615 0.495 -0.413 0.417 RESID 89 (L): -4.953 0.502 1.954 0.276 2.137 0.799 RESID 90 (V): -2.213 0.965 1.555 0.107 1.391 0.389 RESID 91 (C): -4.215 0.606 -0.494 -2.708 15.605 0.480 RESID 92 (K): 0.576 0.472 -1.414 -0.187 1.939 1.125 RESID 93 (S): -2.190 -0.035 -0.810 -1.831 1.983 -0.050 RESID 94 (E): 0.079 -0.182 1.295 2.175 -0.699 -0.045 RESID 95 (K): -3.994 0.341 1.230 0.043 1.830 0.532 RESID 96 (F): -2.744 1.396 0.013 -0.172 2.588 -0.106 RESID 97 (S): -0.037 0.430 -0.068 -0.202 0.154 0.242 RESID 98 (H): 3.376 0.015 1.150 1.711 3.342 0.718 RESID 99 (E): -1.585 0.455 0.589 0.294 0.496 -0.746 RESID 101 (E): 0.329 0.459 ----- -0.678 2.071 0.284 RESID 102 (V): -3.165 0.288 0.171 0.140 1.915 0.303 RESID 103 (K): 0.637 0.026 -0.454 0.370 0.411 -0.033 RESID 104 (G): -0.955 ----- -0.635 0.842 ----- 0.191 RESID 105 (N): 0.989 -0.097 ----- 0.624 -0.882 0.590 RESID 106 (E): 0.473 0.479 ----- 0.042 -1.071 0.145 RESID 107 (M): 0.060 -0.131 ----- -0.089 1.383 -0.297 RESID 108 (V): -0.820 0.780 ----- -0.058 2.764 -0.160 RESID 109 (E): -0.111 -0.236 -1.149 0.215 1.637 0.611 RESID 110 (T): 0.091 -0.161 1.379 0.106 -0.863 -0.102 RESID 111 (I): 3.677 0.613 -0.081 1.333 0.386 0.499 RESID 112 (T): 4.667 0.876 1.165 -0.391 1.167 1.315 RESID 113 (F): 0.682 0.150 -0.083 0.906 0.554 0.539 RESID 114 (G): 5.319 ----- 0.609 0.926 ----- -0.720 RESID 115 (G): -0.718 ----- 0.254 -0.012 ----- 0.412 RESID 116 (V): 2.098 -0.089 -0.148 1.472 0.497 0.283 RESID 117 (T): -0.346 0.702 0.263 0.274 2.092 0.329 RESID 118 (L): 4.034 0.562 0.479 -0.742 2.009 1.901 RESID 119 (I): -2.544 0.585 1.211 -0.802 0.869 -0.507 RESID 120 (R): -0.374 0.062 0.941 1.538 1.285 0.855 RESID 121 (R): 6.586 0.671 0.169 -0.225 -0.815 0.753 RESID 122 (S): -0.368 0.011 -0.110 1.785 1.554 0.129 RESID 123 (K): -2.299 0.479 0.296 -0.797 -0.032 -0.637 RESID 124 (R): 1.308 -0.837 0.737 1.275 -1.324 -0.783 DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 115 Average Difference: -0.365 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 129 Average Difference: -0.174 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 113 Average Difference: -0.160 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 122 Average Difference: -0.293 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 2.612 ppm Count: 114 Average Difference: -0.836 +/- 2.485 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 115 Average Difference: -0.296 +/- 0.535 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.718 -0.258 RESID 2 (F): C 175.900 175.900 175.900 0.000 RESID 2 (F): CA 61.170 61.170 57.931 3.239 RESID 2 (F): CB 40.690 40.690 40.010 0.680 RESID 3 (S): N 111.380 111.380 115.316 -3.936 RESID 3 (S): HA 4.420 4.420 4.367 0.053 RESID 3 (S): C 174.700 174.700 174.882 -0.182 RESID 3 (S): CA 60.000 60.000 59.372 0.628 RESID 3 (S): CB 64.140 64.140 62.260 1.880 RESID 3 (S): H 7.968 7.968 8.056 -0.088 RESID 4 (G): N 111.480 111.480 112.184 -0.704 RESID 4 (G): C 171.800 171.800 171.329 0.471 RESID 4 (G): CA 44.150 44.150 45.456 -1.306 RESID 4 (G): H 9.080 9.080 8.502 0.578 RESID 5 (T): N 117.770 117.770 113.535 4.235 RESID 5 (T): HA 4.980 4.980 4.984 -0.004 RESID 5 (T): C 173.190 173.190 172.951 0.239 RESID 5 (T): CA 62.930 62.930 60.342 2.588 RESID 5 (T): CB 69.310 69.310 70.660 -1.350 RESID 5 (T): H 8.270 8.270 7.587 0.683 RESID 6 (W): N 127.500 127.500 125.895 1.605 RESID 6 (W): HA 5.130 5.130 5.186 -0.056 RESID 6 (W): CA 55.300 55.300 55.659 -0.359 RESID 6 (W): CB 32.290 32.290 31.807 0.483 RESID 6 (W): H 9.560 9.560 8.938 0.622 RESID 7 (Q): HA 4.970 4.970 4.743 0.227 RESID 7 (Q): C 175.900 175.900 175.125 0.775 RESID 7 (Q): CA 54.720 54.720 54.802 -0.082 RESID 7 (Q): CB 32.400 32.400 31.093 1.306 RESID 8 (V): N 131.400 131.400 129.004 2.396 RESID 8 (V): HA 4.450 4.450 4.431 0.019 RESID 8 (V): CA 63.500 63.500 62.925 0.575 RESID 8 (V): CB 32.300 32.300 31.779 0.520 RESID 8 (V): H 8.270 8.270 8.679 -0.409 RESID 9 (Y): N 123.300 123.300 122.888 0.412 RESID 9 (Y): HA 5.140 5.140 4.948 0.192 RESID 9 (Y): C 174.600 174.600 173.825 0.775 RESID 9 (Y): CA 56.600 56.600 56.423 0.177 RESID 9 (Y): CB 40.880 40.880 38.378 2.502 RESID 9 (Y): H 9.570 9.570 9.310 0.260 RESID 10 (A): N 125.800 125.800 122.818 2.982 RESID 10 (A): HA 4.680 4.680 4.529 0.151 RESID 10 (A): C 175.200 175.200 174.785 0.415 RESID 10 (A): CA 51.780 51.780 51.462 0.317 RESID 10 (A): CB 22.070 22.070 20.936 1.134 RESID 10 (A): H 7.330 7.330 7.740 -0.410 RESID 11 (Q): N 118.300 118.300 119.669 -1.369 RESID 11 (Q): HA 5.370 5.370 4.815 0.555 RESID 11 (Q): C 174.700 174.700 175.108 -0.408 RESID 11 (Q): CA 54.460 54.460 55.236 -0.776 RESID 11 (Q): CB 32.870 32.870 30.390 2.480 RESID 11 (Q): H 8.700 8.700 8.465 0.235 RESID 12 (E): N 123.800 123.800 125.434 -1.634 RESID 12 (E): HA 4.600 4.600 4.601 -0.001 RESID 12 (E): C 175.700 175.700 176.324 -0.624 RESID 12 (E): CA 55.300 55.300 55.401 -0.101 RESID 12 (E): CB 31.760 31.760 31.410 0.350 RESID 12 (E): H 9.130 9.130 8.789 0.341 RESID 13 (N): N 117.550 117.550 118.572 -1.022 RESID 13 (N): HA 4.790 4.790 4.395 0.395 RESID 13 (N): C 175.600 175.600 175.147 0.453 RESID 13 (N): CA 54.100 54.100 54.603 -0.503 RESID 13 (N): CB 37.100 37.100 36.862 0.238 RESID 13 (N): H 9.130 9.130 9.103 0.027 RESID 14 (Y): N 118.280 118.280 120.272 -1.992 RESID 14 (Y): HA 4.360 4.360 4.155 0.205 RESID 14 (Y): C 176.500 176.500 176.772 -0.272 RESID 14 (Y): CA 60.590 60.590 62.580 -1.990 RESID 14 (Y): CB 39.450 39.450 38.670 0.780 RESID 14 (Y): H 7.900 7.900 7.974 -0.074 RESID 15 (E): N 118.600 118.600 116.673 1.927 RESID 15 (E): HA 3.550 3.550 3.992 -0.442 RESID 15 (E): C 178.500 178.500 178.423 0.077 RESID 15 (E): CA 61.170 61.170 59.528 1.642 RESID 15 (E): CB 28.700 28.700 28.585 0.115 RESID 15 (E): H 8.960 8.960 9.186 -0.226 RESID 16 (E): N 118.800 118.800 118.489 0.311 RESID 16 (E): HA 3.880 3.880 4.210 -0.330 RESID 16 (E): C 178.600 178.600 178.318 0.282 RESID 16 (E): CA 60.300 60.300 58.198 2.102 RESID 16 (E): CB 28.600 28.600 29.426 -0.826 RESID 16 (E): H 9.090 9.090 8.536 0.554 RESID 17 (F): N 124.200 124.200 121.331 2.869 RESID 17 (F): HA 3.960 3.960 4.266 -0.306 RESID 17 (F): C 176.400 176.400 177.672 -1.272 RESID 17 (F): CA 62.350 62.350 59.457 2.893 RESID 17 (F): CB 40.380 40.380 39.015 1.365 RESID 17 (F): H 8.410 8.410 7.991 0.419 RESID 18 (L): N 116.400 116.400 119.116 -2.716 RESID 18 (L): HA 3.780 3.780 3.460 0.320 RESID 18 (L): C 178.800 178.800 178.211 0.589 RESID 18 (L): CA 58.240 58.240 57.850 0.390 RESID 18 (L): CB 41.220 41.220 40.990 0.230 RESID 18 (L): H 8.200 8.200 8.048 0.152 RESID 19 (K): N 116.590 116.590 116.067 0.523 RESID 19 (K): HA 4.040 4.040 4.097 -0.057 RESID 19 (K): C 179.800 179.800 178.715 1.085 RESID 19 (K): CA 58.820 58.820 58.529 0.291 RESID 19 (K): CB 32.150 32.150 32.005 0.145 RESID 19 (K): H 7.790 7.790 7.616 0.174 RESID 20 (A): N 126.110 126.110 120.997 5.113 RESID 20 (A): HA 4.160 4.160 4.338 -0.178 RESID 20 (A): C 178.600 178.600 177.709 0.891 RESID 20 (A): CA 55.300 55.300 53.394 1.906 RESID 20 (A): CB 17.700 17.700 18.888 -1.188 RESID 20 (A): H 7.990 7.990 7.617 0.373 RESID 21 (L): N 117.110 117.110 116.979 0.131 RESID 21 (L): HA 3.688 3.688 4.355 -0.667 RESID 21 (L): C 176.100 176.100 175.864 0.236 RESID 21 (L): CA 55.400 55.400 53.514 1.886 RESID 21 (L): CB 42.700 42.700 41.396 1.304 RESID 21 (L): H 7.380 7.380 7.086 0.294 RESID 22 (A): N 118.800 118.800 118.981 -0.181 RESID 22 (A): HA 3.985 3.985 3.926 0.059 RESID 22 (A): C 177.000 177.000 176.933 0.067 RESID 22 (A): CA 52.370 52.370 52.663 -0.293 RESID 22 (A): CB 15.960 15.960 16.719 -0.759 RESID 22 (A): H 7.920 7.920 7.380 0.540 RESID 23 (L): N 118.470 118.470 118.895 -0.425 RESID 23 (L): HA 4.425 4.425 4.307 0.118 RESID 23 (L): C 174.500 174.500 174.928 -0.428 RESID 23 (L): CA 54.130 54.130 52.983 1.147 RESID 23 (L): CB 41.220 41.220 41.578 -0.358 RESID 23 (L): H 6.950 6.950 7.345 -0.395 RESID 24 (P): HA 4.475 4.475 4.515 -0.040 RESID 24 (P): C 177.500 177.500 177.307 0.193 RESID 24 (P): CA 62.940 62.940 62.503 0.437 RESID 24 (P): CB 32.600 32.600 32.503 0.097 RESID 25 (E): N 122.500 122.500 123.701 -1.201 RESID 25 (E): HA 3.860 3.860 3.857 0.003 RESID 25 (E): C 177.900 177.900 178.105 -0.205 RESID 25 (E): CA 60.100 60.100 59.938 0.162 RESID 25 (E): CB 29.690 29.690 29.489 0.201 RESID 25 (E): H 8.840 8.840 8.921 -0.081 RESID 26 (D): N 117.110 117.110 118.722 -1.612 RESID 26 (D): HA 4.360 4.360 4.441 -0.081 RESID 26 (D): C 177.900 177.900 178.843 -0.943 RESID 26 (D): CA 57.080 57.080 56.648 0.432 RESID 26 (D): CB 40.040 40.040 40.393 -0.353 RESID 26 (D): H 8.920 8.920 8.331 0.589 RESID 27 (L): N 121.990 121.990 121.325 0.665 RESID 27 (L): HA 4.270 4.270 4.140 0.130 RESID 27 (L): C 178.070 178.070 178.640 -0.570 RESID 27 (L): CA 57.650 57.650 56.982 0.668 RESID 27 (L): CB 42.230 42.230 42.213 0.017 RESID 27 (L): H 7.220 7.220 7.500 -0.280 RESID 28 (I): N 120.350 120.350 119.030 1.320 RESID 28 (I): HA 3.317 3.317 3.601 -0.284 RESID 28 (I): C 177.400 177.400 177.862 -0.462 RESID 28 (I): CA 67.040 67.040 64.927 2.113 RESID 28 (I): CB 37.110 37.110 37.434 -0.325 RESID 28 (I): H 7.900 7.900 8.004 -0.104 RESID 29 (K): N 117.110 117.110 119.778 -2.668 RESID 29 (K): HA 3.947 3.947 4.171 -0.224 RESID 29 (K): C 178.900 178.900 178.706 0.194 RESID 29 (K): CA 60.000 60.000 58.946 1.054 RESID 29 (K): CB 32.390 32.390 32.437 -0.047 RESID 29 (K): H 7.850 7.850 7.826 0.024 RESID 30 (M): N 117.110 117.110 118.799 -1.689 RESID 30 (M): HA 4.320 4.320 4.273 0.047 RESID 30 (M): C 177.500 177.500 178.422 -0.922 RESID 30 (M): CA 57.650 57.650 58.353 -0.703 RESID 30 (M): CB 32.970 32.970 32.792 0.178 RESID 30 (M): H 7.450 7.450 7.554 -0.104 RESID 31 (A): N 120.480 120.480 122.101 -1.621 RESID 31 (A): HA 4.270 4.270 4.116 0.154 RESID 31 (A): CA 53.545 53.545 55.272 -1.727 RESID 31 (A): CB 19.290 19.290 18.419 0.871 RESID 31 (A): H 8.420 8.420 8.836 -0.416 RESID 32 (R): N 122.170 122.170 114.795 7.375 RESID 32 (R): HA 4.109 4.109 3.895 0.214 RESID 32 (R): C 176.500 176.500 177.036 -0.536 RESID 32 (R): CA 61.170 61.170 58.485 2.685 RESID 32 (R): CB 30.600 30.600 30.101 0.499 RESID 32 (R): H 7.770 7.770 7.778 -0.008 RESID 33 (D): N 116.550 116.550 117.726 -1.176 RESID 33 (D): HA 4.920 4.920 4.637 0.283 RESID 33 (D): C 175.900 175.900 176.322 -0.422 RESID 33 (D): CA 54.130 54.130 54.681 -0.551 RESID 33 (D): CB 41.760 41.760 42.297 -0.537 RESID 33 (D): H 8.330 8.330 7.902 0.428 RESID 34 (I): N 120.060 120.060 122.442 -2.382 RESID 34 (I): HA 4.120 4.120 3.965 0.155 RESID 34 (I): C 176.100 176.100 175.078 1.022 RESID 34 (I): CA 61.170 61.170 61.939 -0.769 RESID 34 (I): CB 37.860 37.860 36.301 1.559 RESID 34 (I): H 7.240 7.240 7.340 -0.100 RESID 35 (K): N 131.170 131.170 126.337 4.833 RESID 35 (K): HA 4.700 4.700 4.803 -0.103 RESID 35 (K): C 173.700 173.700 174.833 -1.133 RESID 35 (K): CA 52.970 52.970 54.489 -1.519 RESID 35 (K): CB 32.750 32.750 32.235 0.515 RESID 35 (K): H 8.980 8.980 7.869 1.111 RESID 36 (P): HA 4.510 4.510 4.515 -0.005 RESID 36 (P): CA 63.523 63.523 61.879 1.644 RESID 36 (P): CB 32.840 32.840 33.097 -0.257 RESID 37 (I): HA 4.920 4.920 4.295 0.625 RESID 37 (I): C 175.500 175.500 175.115 0.385 RESID 37 (I): CA 60.588 60.588 59.456 1.131 RESID 37 (I): CB 40.630 40.630 39.761 0.869 RESID 38 (V): N 129.000 129.000 129.263 -0.263 RESID 38 (V): HA 5.120 5.120 4.244 0.876 RESID 38 (V): C 175.100 175.100 174.898 0.202 RESID 38 (V): CA 61.176 61.176 61.905 -0.729 RESID 38 (V): CB 34.850 34.850 32.250 2.600 RESID 38 (V): H 9.540 9.540 9.193 0.347 RESID 39 (E): N 128.350 128.350 129.523 -1.173 RESID 39 (E): HA 5.440 5.440 4.528 0.912 RESID 39 (E): C 176.000 176.000 174.602 1.398 RESID 39 (E): CA 54.720 54.720 56.573 -1.853 RESID 39 (E): CB 32.410 32.410 30.887 1.523 RESID 39 (E): H 9.590 9.590 8.294 1.296 RESID 40 (I): N 126.110 126.110 126.923 -0.813 RESID 40 (I): HA 5.050 5.050 5.035 0.015 RESID 40 (I): C 175.800 175.800 173.114 2.686 RESID 40 (I): CA 61.330 61.330 58.723 2.607 RESID 40 (I): CB 40.160 40.160 41.804 -1.644 RESID 40 (I): H 9.630 9.630 8.650 0.980 RESID 41 (Q): N 128.360 128.360 127.519 0.841 RESID 41 (Q): HA 4.720 4.720 4.822 -0.102 RESID 41 (Q): C 173.900 173.900 173.426 0.474 RESID 41 (Q): CA 54.940 54.940 54.127 0.813 RESID 41 (Q): CB 31.820 31.820 31.944 -0.124 RESID 41 (Q): H 9.270 9.270 8.735 0.535 RESID 42 (Q): N 126.110 126.110 122.363 3.747 RESID 42 (Q): HA 4.380 4.380 4.750 -0.370 RESID 42 (Q): C 174.700 174.700 175.335 -0.635 RESID 42 (Q): CA 54.150 54.150 54.158 -0.008 RESID 42 (Q): CB 30.000 30.000 30.881 -0.881 RESID 42 (Q): H 8.250 8.250 8.259 -0.009 RESID 43 (K): N 130.610 130.610 119.633 10.977 RESID 43 (K): HA 4.460 4.460 4.379 0.081 RESID 43 (K): C 176.030 176.030 175.783 0.247 RESID 43 (K): CA 55.306 55.306 55.953 -0.647 RESID 43 (K): CB 33.270 33.270 33.903 -0.633 RESID 43 (K): H 8.820 8.820 8.324 0.496 RESID 44 (G): N 117.110 117.110 110.216 6.894 RESID 44 (G): C 174.300 174.300 173.696 0.604 RESID 44 (G): CA 47.480 47.480 45.941 1.539 RESID 44 (G): H 8.940 8.940 8.824 0.116 RESID 45 (D): N 127.799 127.799 121.430 6.369 RESID 45 (D): HA 4.870 4.870 4.857 0.013 RESID 45 (D): C 174.700 174.700 175.243 -0.543 RESID 45 (D): CA 54.719 54.719 54.339 0.380 RESID 45 (D): CB 41.270 41.270 42.760 -1.490 RESID 45 (D): H 8.870 8.870 8.345 0.525 RESID 46 (D): N 120.480 120.480 120.924 -0.444 RESID 46 (D): HA 5.230 5.230 5.481 -0.251 RESID 46 (D): C 175.070 175.070 175.009 0.061 RESID 46 (D): CA 54.132 54.132 55.378 -1.246 RESID 46 (D): CB 41.570 41.570 42.251 -0.680 RESID 46 (D): H 8.060 8.060 7.949 0.111 RESID 47 (F): N 122.730 122.730 122.447 0.283 RESID 47 (F): HA 5.090 5.090 4.756 0.334 RESID 47 (F): C 176.400 176.400 174.917 1.483 RESID 47 (F): CA 56.420 56.420 55.382 1.038 RESID 47 (F): CB 44.150 44.150 42.274 1.876 RESID 47 (F): H 9.296 9.296 9.104 0.192 RESID 48 (V): N 121.690 121.690 121.973 -0.283 RESID 48 (V): HA 4.500 4.500 4.371 0.129 RESID 48 (V): C 175.700 175.700 174.527 1.173 RESID 48 (V): CA 62.930 62.930 61.606 1.323 RESID 48 (V): CB 34.670 34.670 33.320 1.350 RESID 48 (V): H 8.520 8.520 9.133 -0.613 RESID 49 (V): N 127.200 127.200 129.213 -2.013 RESID 49 (V): HA 5.250 5.250 4.613 0.637 RESID 49 (V): C 175.700 175.700 175.443 0.257 RESID 49 (V): CA 61.180 61.180 61.803 -0.623 RESID 49 (V): CB 34.660 34.660 32.790 1.870 RESID 49 (V): H 9.330 9.330 9.235 0.095 RESID 50 (T): N 128.500 128.500 126.288 2.212 RESID 50 (T): HA 5.430 5.430 5.039 0.391 RESID 50 (T): C 173.810 173.810 173.621 0.189 RESID 50 (T): CA 61.530 61.530 61.553 -0.023 RESID 50 (T): CB 70.760 70.760 69.955 0.805 RESID 50 (T): H 9.730 9.730 9.447 0.283 RESID 51 (S): N 122.730 122.730 123.140 -0.410 RESID 51 (S): HA 5.430 5.430 4.955 0.475 RESID 51 (S): C 173.800 173.800 173.605 0.195 RESID 51 (S): CA 57.060 57.060 56.812 0.248 RESID 51 (S): CB 64.550 64.550 64.924 -0.374 RESID 51 (S): H 9.190 9.190 8.923 0.267 RESID 52 (K): N 125.550 125.550 126.167 -0.617 RESID 52 (K): HA 5.310 5.310 4.476 0.834 RESID 52 (K): C 175.900 175.900 176.197 -0.297 RESID 52 (K): CA 56.120 56.120 55.982 0.138 RESID 52 (K): CB 36.130 36.130 33.828 2.302 RESID 52 (K): H 9.490 9.490 8.776 0.714 RESID 53 (T): N 115.980 115.980 114.995 0.985 RESID 53 (T): HA 5.024 5.024 4.842 0.182 RESID 53 (T): C 173.400 173.400 173.061 0.339 RESID 53 (T): CA 59.140 59.140 58.017 1.123 RESID 53 (T): CB 69.300 69.300 70.340 -1.040 RESID 53 (T): H 8.760 8.760 8.186 0.574 RESID 54 (P): HA 4.350 4.350 4.361 -0.011 RESID 54 (P): C 177.200 177.200 176.628 0.572 RESID 54 (P): CA 66.458 66.458 64.291 2.167 RESID 54 (P): CB 32.400 32.400 31.915 0.485 RESID 55 (R): N 111.480 111.480 116.729 -5.249 RESID 55 (R): HA 4.510 4.510 4.507 0.003 RESID 55 (R): C 175.800 175.800 177.058 -1.258 RESID 55 (R): CA 55.893 55.893 56.832 -0.939 RESID 55 (R): CB 32.520 32.520 31.867 0.653 RESID 55 (R): H 8.010 8.010 7.784 0.226 RESID 56 (Q): N 118.230 118.230 116.082 2.148 RESID 56 (Q): HA 4.830 4.830 4.721 0.109 RESID 56 (Q): C 174.200 174.200 174.038 0.162 RESID 56 (Q): CA 55.610 55.610 54.647 0.963 RESID 56 (Q): CB 32.880 32.880 33.979 -1.099 RESID 56 (Q): H 7.530 7.530 8.149 -0.619 RESID 57 (T): N 120.480 120.480 116.353 4.127 RESID 57 (T): HA 5.330 5.330 5.193 0.137 RESID 57 (T): C 174.000 174.000 174.400 -0.400 RESID 57 (T): CA 61.760 61.760 61.174 0.586 RESID 57 (T): CB 71.500 71.500 69.402 2.098 RESID 57 (T): H 8.610 8.610 8.458 0.152 RESID 58 (V): N 125.200 125.200 122.086 3.114 RESID 58 (V): HA 4.540 4.540 4.713 -0.173 RESID 58 (V): C 174.400 174.400 174.670 -0.270 RESID 58 (V): CA 61.170 61.170 59.971 1.200 RESID 58 (V): CB 35.560 35.560 33.328 2.232 RESID 58 (V): H 8.830 8.830 8.741 0.089 RESID 59 (T): N 125.500 125.500 116.613 8.887 RESID 59 (T): HA 5.260 5.260 5.295 -0.035 RESID 59 (T): C 173.400 173.400 173.587 -0.187 RESID 59 (T): CA 61.980 61.980 60.117 1.863 RESID 59 (T): CB 71.150 71.150 70.025 1.125 RESID 59 (T): H 8.870 8.870 8.231 0.639 RESID 60 (N): N 124.700 124.700 126.857 -2.157 RESID 60 (N): HA 5.270 5.270 5.086 0.184 RESID 60 (N): C 173.300 173.300 173.568 -0.268 RESID 60 (N): CA 53.000 53.000 52.769 0.231 RESID 60 (N): CB 44.700 44.700 42.075 2.625 RESID 60 (N): H 9.180 9.180 9.065 0.115 RESID 61 (S): N 115.980 115.980 119.548 -3.568 RESID 61 (S): HA 5.430 5.430 5.583 -0.153 RESID 61 (S): C 173.300 173.300 173.439 -0.139 RESID 61 (S): CA 57.060 57.060 56.736 0.324 RESID 61 (S): CB 65.590 65.590 65.398 0.192 RESID 61 (S): H 8.840 8.840 8.644 0.196 RESID 62 (F): N 117.670 117.670 118.236 -0.566 RESID 62 (F): HA 5.020 5.020 4.949 0.071 RESID 62 (F): C 173.100 173.100 173.025 0.075 RESID 62 (F): CA 56.590 56.590 56.204 0.386 RESID 62 (F): CB 40.030 40.030 40.514 -0.484 RESID 62 (F): H 8.235 8.235 8.622 -0.387 RESID 63 (T): N 119.920 119.920 115.999 3.921 RESID 63 (T): HA 5.500 5.500 5.173 0.327 RESID 63 (T): C 175.600 175.600 174.560 1.040 RESID 63 (T): CA 61.170 61.170 61.121 0.049 RESID 63 (T): CB 72.320 72.320 70.512 1.808 RESID 63 (T): H 9.650 9.650 8.892 0.758 RESID 64 (L): N 126.300 126.300 128.041 -1.741 RESID 64 (L): HA 4.430 4.430 3.904 0.526 RESID 64 (L): C 178.000 178.000 178.417 -0.417 RESID 64 (L): CA 56.100 56.100 56.147 -0.047 RESID 64 (L): CB 41.330 41.330 40.830 0.500 RESID 64 (L): H 9.280 9.280 8.973 0.307 RESID 65 (G): N 107.520 107.520 112.660 -5.140 RESID 65 (G): C 173.800 173.800 173.409 0.391 RESID 65 (G): CA 45.780 45.780 45.083 0.697 RESID 65 (G): H 9.110 9.110 9.189 -0.079 RESID 66 (K): N 121.600 121.600 120.243 1.357 RESID 66 (K): HA 4.780 4.780 4.577 0.203 RESID 66 (K): C 175.600 175.600 175.263 0.337 RESID 66 (K): CA 54.100 54.100 54.664 -0.564 RESID 66 (K): CB 34.620 34.620 35.732 -1.112 RESID 66 (K): H 7.910 7.910 7.879 0.031 RESID 67 (E): N 129.400 129.400 123.468 5.932 RESID 67 (E): HA 4.070 4.070 4.181 -0.111 RESID 67 (E): C 175.030 175.030 175.332 -0.302 RESID 67 (E): CA 59.220 59.220 56.442 2.778 RESID 67 (E): CB 30.400 30.400 30.119 0.281 RESID 67 (E): H 8.940 8.940 8.744 0.196 RESID 68 (A): N 130.940 130.940 129.345 1.595 RESID 68 (A): HA 4.900 4.900 4.673 0.227 RESID 68 (A): C 176.000 176.000 175.346 0.654 RESID 68 (A): CA 51.000 51.000 50.951 0.049 RESID 68 (A): CB 22.440 22.440 22.498 -0.058 RESID 68 (A): H 8.660 8.660 7.913 0.747 RESID 69 (D): N 120.500 120.500 121.569 -1.069 RESID 69 (D): HA 5.000 5.000 4.848 0.152 RESID 69 (D): C 174.400 174.400 176.001 -1.601 RESID 69 (D): CA 54.670 54.670 53.838 0.832 RESID 69 (D): CB 41.930 41.930 41.258 0.673 RESID 69 (D): H 8.330 8.330 8.592 -0.262 RESID 70 (I): N 125.540 125.540 122.376 3.164 RESID 70 (I): HA 4.510 4.510 4.711 -0.201 RESID 70 (I): C 175.300 175.300 174.150 1.150 RESID 70 (I): CA 57.690 57.690 59.497 -1.807 RESID 70 (I): CB 40.040 40.040 41.362 -1.322 RESID 70 (I): H 8.850 8.850 8.166 0.684 RESID 71 (T): N 123.860 123.860 118.166 5.694 RESID 71 (T): HA 5.240 5.240 5.008 0.232 RESID 71 (T): C 174.600 174.600 174.198 0.402 RESID 71 (T): CA 61.610 61.610 61.435 0.175 RESID 71 (T): CB 70.370 70.370 70.876 -0.506 RESID 71 (T): H 9.460 9.460 8.544 0.916 RESID 72 (T): N 115.980 115.980 119.308 -3.328 RESID 72 (T): HA 4.550 4.550 4.622 -0.072 RESID 72 (T): C 177.300 177.300 176.816 0.484 RESID 72 (T): CA 60.550 60.550 60.374 0.175 RESID 72 (T): CB 70.710 70.710 70.328 0.382 RESID 72 (T): H 8.700 8.700 8.378 0.322 RESID 73 (M): N 119.830 119.830 122.122 -2.292 RESID 73 (M): HA 4.110 4.110 4.505 -0.395 RESID 73 (M): C 176.200 176.200 176.083 0.117 RESID 73 (M): CA 58.900 58.900 57.322 1.578 RESID 73 (M): CB 34.760 34.760 31.291 3.469 RESID 73 (M): H 10.360 10.360 8.563 1.797 RESID 74 (D): N 112.220 112.220 120.001 -7.781 RESID 74 (D): HA 4.800 4.800 4.584 0.216 RESID 74 (D): C 175.600 175.600 176.891 -1.291 RESID 74 (D): CA 52.630 52.630 54.050 -1.420 RESID 74 (D): CB 38.870 38.870 41.084 -2.214 RESID 74 (D): H 8.680 8.680 7.830 0.850 RESID 75 (G): N 108.040 108.040 107.639 0.401 RESID 75 (G): C 175.000 175.000 173.991 1.009 RESID 75 (G): CA 46.400 46.400 45.114 1.286 RESID 75 (G): H 7.600 7.600 7.644 -0.044 RESID 76 (K): N 120.500 120.500 120.679 -0.179 RESID 76 (K): HA 4.440 4.440 4.544 -0.104 RESID 76 (K): C 175.400 175.400 175.731 -0.331 RESID 76 (K): CA 55.240 55.240 54.171 1.069 RESID 76 (K): CB 33.500 33.500 33.931 -0.431 RESID 76 (K): H 8.260 8.260 7.569 0.691 RESID 77 (K): N 119.300 119.300 125.021 -5.721 RESID 77 (K): HA 5.370 5.370 4.498 0.872 RESID 77 (K): C 176.100 176.100 176.225 -0.125 RESID 77 (K): CA 54.360 54.360 55.513 -1.153 RESID 77 (K): CB 32.840 32.840 31.837 1.002 RESID 77 (K): H 8.130 8.130 8.511 -0.381 RESID 78 (L): N 123.860 123.860 126.119 -2.259 RESID 78 (L): HA 4.910 4.910 4.728 0.182 RESID 78 (L): C 175.600 175.600 175.582 0.018 RESID 78 (L): CA 53.170 53.170 53.879 -0.709 RESID 78 (L): CB 45.780 45.780 45.424 0.356 RESID 78 (L): H 9.028 9.028 8.254 0.774 RESID 79 (K): N 119.280 119.280 120.507 -1.227 RESID 79 (K): HA 5.615 5.615 5.016 0.599 RESID 79 (K): C 176.600 176.600 175.478 1.122 RESID 79 (K): CA 55.000 55.000 55.114 -0.114 RESID 79 (K): CB 36.850 36.850 33.647 3.203 RESID 79 (K): H 8.240 8.240 8.314 -0.074 RESID 80 (C): N 115.980 115.980 125.289 -9.309 RESID 80 (C): HA 4.700 4.700 4.693 0.007 RESID 80 (C): C 173.500 173.500 174.633 -1.133 RESID 80 (C): CA 56.500 56.500 58.149 -1.649 RESID 80 (C): CB 45.700 45.700 28.157 17.543 RESID 80 (C): H 8.306 8.306 8.536 -0.230 RESID 81 (T): N 122.000 122.000 126.976 -4.976 RESID 81 (T): HA 4.303 4.303 4.534 -0.231 RESID 81 (T): C 173.100 173.100 173.982 -0.882 RESID 81 (T): CA 62.460 62.460 62.286 0.173 RESID 81 (T): CB 68.200 68.200 67.829 0.371 RESID 81 (T): H 8.840 8.840 8.731 0.109 RESID 82 (V): N 132.160 132.160 126.107 6.053 RESID 82 (V): HA 4.449 4.449 4.252 0.197 RESID 82 (V): C 175.100 175.100 175.599 -0.499 RESID 82 (V): CA 61.760 61.760 61.680 0.080 RESID 82 (V): CB 31.200 31.200 31.548 -0.348 RESID 82 (V): H 9.520 9.520 7.793 1.727 RESID 83 (H): N 123.860 123.860 121.536 2.324 RESID 83 (H): HA 5.009 5.009 4.795 0.214 RESID 83 (H): C 173.500 173.500 172.700 0.800 RESID 83 (H): CA 55.300 55.300 53.989 1.311 RESID 83 (H): CB 33.400 33.400 32.524 0.876 RESID 83 (H): H 8.740 8.740 8.799 -0.059 RESID 84 (L): N 121.600 121.600 124.855 -3.255 RESID 84 (L): HA 5.420 5.420 4.849 0.571 RESID 84 (L): C 176.500 176.500 175.791 0.709 RESID 84 (L): CA 53.790 53.790 54.141 -0.351 RESID 84 (L): CB 44.740 44.740 43.100 1.640 RESID 84 (L): H 8.850 8.850 8.505 0.345 RESID 85 (A): N 128.800 128.800 129.910 -1.110 RESID 85 (A): HA 4.750 4.750 4.743 0.007 RESID 85 (A): C 177.000 177.000 176.963 0.037 RESID 85 (A): CA 51.480 51.480 51.371 0.109 RESID 85 (A): CB 20.910 20.910 20.569 0.341 RESID 85 (A): H 9.230 9.230 9.088 0.142 RESID 86 (N): HA 4.430 4.430 4.428 0.002 RESID 86 (N): C 175.400 175.400 175.226 0.174 RESID 86 (N): CA 54.140 54.140 54.113 0.027 RESID 86 (N): CB 37.550 37.550 37.630 -0.080 RESID 87 (G): N 103.430 103.430 102.382 1.048 RESID 87 (G): C 173.800 173.800 173.771 0.029 RESID 87 (G): CA 45.670 45.670 45.077 0.593 RESID 87 (G): H 8.620 8.620 8.310 0.310 RESID 88 (K): N 120.490 120.490 121.021 -0.531 RESID 88 (K): HA 5.120 5.120 4.763 0.357 RESID 88 (K): C 175.500 175.500 174.690 0.810 RESID 88 (K): CA 55.140 55.140 54.872 0.268 RESID 88 (K): CB 34.610 34.610 34.127 0.483 RESID 88 (K): H 7.880 7.880 7.732 0.148 RESID 89 (L): N 124.420 124.420 126.212 -1.792 RESID 89 (L): HA 4.730 4.730 4.318 0.412 RESID 89 (L): C 176.700 176.700 174.706 1.994 RESID 89 (L): CA 54.500 54.500 54.174 0.326 RESID 89 (L): CB 44.150 44.150 42.360 1.790 RESID 89 (L): H 8.780 8.780 8.020 0.760 RESID 90 (V): N 122.500 122.500 124.456 -1.956 RESID 90 (V): HA 5.420 5.420 4.245 1.175 RESID 90 (V): C 175.200 175.200 173.645 1.555 RESID 90 (V): CA 60.350 60.350 59.951 0.399 RESID 90 (V): CB 35.930 35.930 34.289 1.641 RESID 90 (V): H 9.050 9.050 8.649 0.401 RESID 91 (C): N 123.100 123.100 127.585 -4.485 RESID 91 (C): HA 5.370 5.370 4.798 0.572 RESID 91 (C): C 172.700 172.700 173.166 -0.466 RESID 91 (C): CA 55.230 55.230 58.200 -2.970 RESID 91 (C): CB 42.970 42.970 28.605 14.366 RESID 91 (C): H 8.820 8.820 8.346 0.474 RESID 92 (K): N 128.900 128.900 128.588 0.312 RESID 92 (K): HA 5.000 5.000 4.600 0.400 RESID 92 (K): C 174.270 174.270 175.690 -1.420 RESID 92 (K): CA 55.360 55.360 55.330 0.030 RESID 92 (K): CB 35.960 35.960 34.688 1.272 RESID 92 (K): H 9.450 9.450 8.518 0.932 RESID 93 (S): N 119.300 119.300 120.921 -1.621 RESID 93 (S): HA 4.710 4.710 4.697 0.013 RESID 93 (S): C 174.200 174.200 175.455 -1.255 RESID 93 (S): CA 55.430 55.430 57.565 -2.135 RESID 93 (S): CB 66.460 66.460 64.364 2.096 RESID 93 (S): H 8.620 8.620 8.384 0.236 RESID 94 (E): N 119.900 119.900 120.502 -0.602 RESID 94 (E): HA 4.090 4.090 4.324 -0.234 RESID 94 (E): C 177.600 177.600 176.469 1.131 RESID 94 (E): CA 59.440 59.440 58.533 0.907 RESID 94 (E): CB 29.360 29.360 29.740 -0.380 RESID 94 (E): H 8.670 8.670 8.577 0.093 RESID 95 (K): N 113.500 113.500 117.886 -4.386 RESID 95 (K): HA 4.430 4.430 4.140 0.290 RESID 95 (K): C 175.980 175.980 174.545 1.435 RESID 95 (K): CA 56.180 56.180 55.773 0.407 RESID 95 (K): CB 35.220 35.220 33.054 2.166 RESID 95 (K): H 8.300 8.300 7.906 0.394 RESID 96 (F): N 113.270 113.270 117.540 -4.270 RESID 96 (F): HA 5.860 5.860 4.688 1.172 RESID 96 (F): C 173.900 173.900 173.933 -0.033 RESID 96 (F): CA 55.890 55.890 55.735 0.155 RESID 96 (F): CB 43.560 43.560 41.955 1.605 RESID 96 (F): H 7.000 7.000 7.379 -0.379 RESID 97 (S): N 112.050 112.050 112.107 -0.057 RESID 97 (S): HA 5.220 5.220 4.774 0.446 RESID 97 (S): C 172.560 172.560 172.652 -0.092 RESID 97 (S): CA 57.870 57.870 58.325 -0.455 RESID 97 (S): CB 65.990 65.990 65.709 0.281 RESID 97 (S): H 8.790 8.790 8.626 0.164 RESID 98 (H): N 126.300 126.300 123.292 3.008 RESID 98 (H): HA 5.190 5.190 5.149 0.041 RESID 98 (H): C 174.500 174.500 173.564 0.936 RESID 98 (H): CA 56.260 56.260 54.556 1.704 RESID 98 (H): CB 36.270 36.270 32.905 3.365 RESID 98 (H): H 9.190 9.190 9.030 0.160 RESID 99 (E): N 126.670 126.670 127.517 -0.847 RESID 99 (E): HA 5.390 5.390 4.749 0.641 RESID 99 (E): C 175.400 175.400 174.886 0.514 RESID 99 (E): CA 55.000 55.000 55.164 -0.164 RESID 99 (E): CB 34.000 34.000 32.496 1.504 RESID 99 (E): H 8.350 8.350 8.950 -0.600 RESID 101 (E): N 125.500 125.500 124.603 0.897 RESID 101 (E): HA 5.160 5.160 4.852 0.308 RESID 101 (E): CA 54.090 54.090 54.272 -0.182 RESID 101 (E): CB 34.800 34.800 33.375 1.425 RESID 101 (E): H 8.900 8.900 9.082 -0.182 RESID 102 (V): N 124.420 124.420 125.213 -0.793 RESID 102 (V): HA 4.630 4.630 4.303 0.327 RESID 102 (V): C 175.200 175.200 175.508 -0.308 RESID 102 (V): CA 61.380 61.380 60.937 0.443 RESID 102 (V): CB 34.100 34.100 32.474 1.625 RESID 102 (V): H 8.790 8.790 8.609 0.181 RESID 103 (K): N 129.480 129.480 126.101 3.379 RESID 103 (K): HA 4.570 4.570 4.673 -0.103 RESID 103 (K): C 176.500 176.500 176.743 -0.243 RESID 103 (K): CA 55.340 55.340 55.116 0.224 RESID 103 (K): CB 33.760 33.760 33.848 -0.088 RESID 103 (K): H 8.950 8.950 9.056 -0.106 RESID 104 (G): N 116.700 116.700 116.988 -0.288 RESID 104 (G): C 174.500 174.500 174.811 -0.311 RESID 104 (G): CA 47.680 47.680 47.381 0.299 RESID 104 (G): H 9.140 9.140 8.999 0.141 RESID 105 (N): N 125.540 125.540 123.202 2.338 RESID 105 (N): HA 5.000 5.000 5.027 -0.027 RESID 105 (N): CA 53.130 53.130 52.887 0.243 RESID 105 (N): CB 39.060 39.060 40.143 -1.083 RESID 105 (N): H 9.030 9.030 8.500 0.530 RESID 106 (E): N 120.480 120.480 119.493 0.987 RESID 106 (E): HA 5.550 5.550 4.916 0.634 RESID 106 (E): CA 55.550 55.550 55.572 -0.022 RESID 106 (E): CB 33.160 33.160 34.669 -1.509 RESID 106 (E): H 8.100 8.100 8.308 -0.208 RESID 107 (M): N 124.080 124.080 122.824 1.256 RESID 107 (M): HA 5.120 5.120 5.074 0.046 RESID 107 (M): CA 53.700 53.700 54.050 -0.350 RESID 107 (M): CB 36.800 36.800 35.860 0.940 RESID 107 (M): H 8.930 8.930 9.051 -0.121 RESID 108 (V): N 126.820 126.820 121.643 5.177 RESID 108 (V): HA 5.250 5.250 4.679 0.571 RESID 108 (V): CA 61.340 61.340 60.247 1.093 RESID 108 (V): CB 34.900 34.900 32.794 2.106 RESID 108 (V): H 9.017 9.017 9.165 -0.148 RESID 109 (E): N 128.300 128.300 127.067 1.233 RESID 109 (E): HA 5.040 5.040 5.257 -0.217 RESID 109 (E): C 174.410 174.410 175.289 -0.879 RESID 109 (E): CA 54.440 54.440 54.186 0.254 RESID 109 (E): CB 34.760 34.760 33.910 0.850 RESID 109 (E): H 9.100 9.100 8.762 0.338 RESID 110 (T): N 120.760 120.760 121.796 -1.036 RESID 110 (T): HA 4.850 4.850 4.886 -0.036 RESID 110 (T): C 174.900 174.900 173.365 1.535 RESID 110 (T): CA 61.980 61.980 61.884 0.096 RESID 110 (T): CB 69.520 69.520 70.949 -1.429 RESID 110 (T): H 8.876 8.876 8.741 0.135 RESID 111 (I): N 131.030 131.030 127.076 3.954 RESID 111 (I): HA 5.240 5.240 4.505 0.735 RESID 111 (I): C 174.600 174.600 174.394 0.206 RESID 111 (I): CA 60.310 60.310 59.380 0.930 RESID 111 (I): CB 41.220 41.220 40.972 0.248 RESID 111 (I): H 9.490 9.490 8.807 0.683 RESID 112 (T): N 122.800 122.800 120.038 2.762 RESID 112 (T): HA 5.960 5.960 5.147 0.813 RESID 112 (T): C 174.370 174.370 173.421 0.949 RESID 112 (T): CA 61.180 61.180 61.557 -0.377 RESID 112 (T): CB 71.250 71.250 70.552 0.698 RESID 112 (T): H 9.490 9.490 8.165 1.325 RESID 113 (F): N 124.980 124.980 125.054 -0.074 RESID 113 (F): HA 4.820 4.820 4.665 0.155 RESID 113 (F): C 175.700 175.700 175.735 -0.035 RESID 113 (F): CA 58.800 58.800 57.900 0.900 RESID 113 (F): CB 43.480 43.480 42.998 0.482 RESID 113 (F): H 9.000 9.000 8.367 0.633 RESID 114 (G): N 116.550 116.550 111.098 5.452 RESID 114 (G): C 175.300 175.300 174.619 0.681 RESID 114 (G): CA 46.840 46.840 45.917 0.923 RESID 114 (G): H 8.410 8.410 9.161 -0.751 RESID 115 (G): N 105.640 105.640 106.394 -0.754 RESID 115 (G): C 174.200 174.200 173.773 0.427 RESID 115 (G): CA 44.890 44.890 44.931 -0.041 RESID 115 (G): H 8.560 8.560 8.192 0.368 RESID 116 (V): N 123.600 123.600 120.996 2.604 RESID 116 (V): HA 4.310 4.310 4.357 -0.047 RESID 116 (V): C 174.640 174.640 174.778 -0.138 RESID 116 (V): CA 62.250 62.250 60.868 1.382 RESID 116 (V): CB 34.170 34.170 34.563 -0.394 RESID 116 (V): H 8.164 8.164 7.601 0.563 RESID 117 (T): N 123.270 123.270 123.464 -0.194 RESID 117 (T): HA 5.250 5.250 4.553 0.697 RESID 117 (T): C 173.800 173.800 173.539 0.261 RESID 117 (T): CA 61.900 61.900 62.264 -0.364 RESID 117 (T): CB 70.450 70.450 68.785 1.665 RESID 117 (T): H 8.770 8.770 8.495 0.275 RESID 118 (L): N 132.800 132.800 130.381 2.419 RESID 118 (L): HA 4.880 4.880 5.080 -0.200 RESID 118 (L): C 175.200 175.200 174.711 0.489 RESID 118 (L): CA 53.570 53.570 53.234 0.336 RESID 118 (L): CB 44.730 44.730 43.127 1.603 RESID 118 (L): H 9.700 9.700 8.324 1.376 RESID 119 (I): N 124.980 124.980 129.463 -4.483 RESID 119 (I): HA 5.240 5.240 4.209 1.031 RESID 119 (I): C 175.900 175.900 175.080 0.820 RESID 119 (I): CA 59.340 59.340 61.127 -1.787 RESID 119 (I): CB 39.550 39.550 38.517 1.033 RESID 119 (I): H 7.800 7.800 8.063 -0.263 RESID 120 (R): N 126.110 126.110 127.862 -1.752 RESID 120 (R): HA 5.040 5.040 5.134 -0.094 RESID 120 (R): C 175.300 175.300 174.566 0.734 RESID 120 (R): CA 54.990 54.990 54.231 0.759 RESID 120 (R): CB 34.760 34.760 33.885 0.875 RESID 120 (R): H 9.400 9.400 8.844 0.556 RESID 121 (R): N 126.600 126.600 123.928 2.672 RESID 121 (R): HA 5.350 5.350 4.852 0.498 RESID 121 (R): C 175.020 175.020 174.945 0.075 RESID 121 (R): CA 55.250 55.250 54.042 1.208 RESID 121 (R): CB 31.830 31.830 32.296 -0.466 RESID 121 (R): H 9.110 9.110 8.079 1.031 RESID 122 (S): N 118.200 118.200 117.841 0.359 RESID 122 (S): HA 5.730 5.730 5.654 0.076 RESID 122 (S): C 173.010 173.010 173.213 -0.203 RESID 122 (S): CA 58.100 58.100 56.267 1.833 RESID 122 (S): CB 66.850 66.850 65.379 1.471 RESID 122 (S): H 9.290 9.290 9.332 -0.042 RESID 123 (K): N 120.480 120.480 120.964 -0.484 RESID 123 (K): HA 5.780 5.780 4.981 0.799 RESID 123 (K): C 175.600 175.600 175.249 0.351 RESID 123 (K): CA 54.130 54.130 55.228 -1.099 RESID 123 (K): CB 36.330 36.330 36.068 0.262 RESID 123 (K): H 8.650 8.650 8.800 -0.150 RESID 124 (R): N 124.980 124.980 123.170 1.810 RESID 124 (R): HA 3.940 3.940 4.797 -0.857 RESID 124 (R): C 176.500 176.500 175.690 0.810 RESID 124 (R): CA 56.900 56.900 55.634 1.266 RESID 124 (R): CB 30.380 30.380 31.542 -1.162 RESID 124 (R): H 8.200 8.200 8.844 -0.644 N HA C CA CB H RESID 3 (S): -3.936 0.053 -0.182 0.628 1.880 -0.088 RESID 4 (G): -0.704 ----- 0.471 -1.306 ----- 0.578 RESID 5 (T): 4.235 -0.004 0.239 2.588 -1.350 0.683 RESID 6 (W): 1.605 -0.056 ----- -0.359 0.483 0.622 RESID 7 (Q): ----- 0.227 0.775 -0.082 1.306 ----- RESID 8 (V): 2.396 0.019 ----- 0.575 0.520 -0.409 RESID 9 (Y): 0.412 0.192 0.775 0.177 2.502 0.260 RESID 10 (A): 2.982 0.151 0.415 0.317 1.134 -0.410 RESID 11 (Q): -1.369 0.555 -0.408 -0.776 2.480 0.235 RESID 12 (E): -1.634 -0.001 -0.624 -0.101 0.350 0.341 RESID 13 (N): -1.022 0.395 0.453 -0.503 0.238 0.027 RESID 14 (Y): -1.992 0.205 -0.272 -1.990 0.780 -0.074 RESID 15 (E): 1.927 -0.442 0.077 1.642 0.115 -0.226 RESID 16 (E): 0.311 -0.330 0.282 2.102 -0.826 0.554 RESID 17 (F): 2.869 -0.306 -1.272 2.893 1.365 0.419 RESID 18 (L): -2.716 0.320 0.589 0.390 0.230 0.152 RESID 19 (K): 0.523 -0.057 1.085 0.291 0.145 0.174 RESID 20 (A): 5.113 -0.178 0.891 1.906 -1.188 0.373 RESID 21 (L): 0.131 -0.667 0.236 1.886 1.304 0.294 RESID 22 (A): -0.181 0.059 0.067 -0.293 -0.759 0.540 RESID 23 (L): -0.425 0.118 -0.428 1.147 -0.358 -0.395 RESID 24 (P): ----- -0.040 0.193 0.437 0.097 ----- RESID 25 (E): -1.201 0.003 -0.205 0.162 0.201 -0.081 RESID 26 (D): -1.612 -0.081 -0.943 0.432 -0.353 0.589 RESID 27 (L): 0.665 0.130 -0.570 0.668 0.017 -0.280 RESID 28 (I): 1.320 -0.284 -0.462 2.113 -0.325 -0.104 RESID 29 (K): -2.668 -0.224 0.194 1.054 -0.047 0.024 RESID 30 (M): -1.689 0.047 -0.922 -0.703 0.178 -0.104 RESID 31 (A): -1.621 0.154 ----- -1.727 0.871 -0.416 RESID 32 (R): 7.375 0.214 -0.536 2.685 0.499 -0.008 RESID 33 (D): -1.176 0.283 -0.422 -0.551 -0.537 0.428 RESID 34 (I): -2.382 0.155 1.022 -0.769 1.559 -0.100 RESID 35 (K): 4.833 -0.103 -1.133 -1.519 0.515 1.111 RESID 36 (P): ----- -0.005 ----- 1.644 -0.257 ----- RESID 37 (I): ----- 0.625 0.385 1.131 0.869 ----- RESID 38 (V): -0.263 0.876 0.202 -0.729 2.600 0.347 RESID 39 (E): -1.173 0.912 1.398 -1.853 1.523 1.296 RESID 40 (I): -0.813 0.015 2.686 2.607 -1.644 0.980 RESID 41 (Q): 0.841 -0.102 0.474 0.813 -0.124 0.535 RESID 42 (Q): 3.747 -0.370 -0.635 -0.008 -0.881 -0.009 RESID 43 (K): 10.977 0.081 0.247 -0.647 -0.633 0.496 RESID 44 (G): 6.894 ----- 0.604 1.539 ----- 0.116 RESID 45 (D): 6.369 0.013 -0.543 0.380 -1.490 0.525 RESID 46 (D): -0.444 -0.251 0.061 -1.246 -0.680 0.111 RESID 47 (F): 0.283 0.334 1.483 1.038 1.876 0.192 RESID 48 (V): -0.283 0.129 1.173 1.323 1.350 -0.613 RESID 49 (V): -2.013 0.637 0.257 -0.623 1.870 0.095 RESID 50 (T): 2.212 0.391 0.189 -0.023 0.805 0.283 RESID 51 (S): -0.410 0.475 0.195 0.248 -0.374 0.267 RESID 52 (K): -0.617 0.834 -0.297 0.138 2.302 0.714 RESID 53 (T): 0.985 0.182 0.339 1.123 -1.040 0.574 RESID 54 (P): ----- -0.011 0.572 2.167 0.485 ----- RESID 55 (R): -5.249 0.003 -1.258 -0.939 0.653 0.226 RESID 56 (Q): 2.148 0.109 0.162 0.963 -1.099 -0.619 RESID 57 (T): 4.127 0.137 -0.400 0.586 2.098 0.152 RESID 58 (V): 3.114 -0.173 -0.270 1.200 2.232 0.089 RESID 59 (T): 8.887 -0.035 -0.187 1.863 1.125 0.639 RESID 60 (N): -2.157 0.184 -0.268 0.231 2.625 0.115 RESID 61 (S): -3.568 -0.153 -0.139 0.324 0.192 0.196 RESID 62 (F): -0.566 0.071 0.075 0.386 -0.484 -0.387 RESID 63 (T): 3.921 0.327 1.040 0.049 1.808 0.758 RESID 64 (L): -1.741 0.526 -0.417 -0.047 0.500 0.307 RESID 65 (G): -5.140 ----- 0.391 0.697 ----- -0.079 RESID 66 (K): 1.357 0.203 0.337 -0.564 -1.112 0.031 RESID 67 (E): 5.932 -0.111 -0.302 2.778 0.281 0.196 RESID 68 (A): 1.595 0.227 0.654 0.049 -0.058 0.747 RESID 69 (D): -1.069 0.152 -1.601 0.832 0.673 -0.262 RESID 70 (I): 3.164 -0.201 1.150 -1.807 -1.322 0.684 RESID 71 (T): 5.694 0.232 0.402 0.175 -0.506 0.916 RESID 72 (T): -3.328 -0.072 0.484 0.175 0.382 0.322 RESID 73 (M): -2.292 -0.395 0.117 1.578 3.469 1.797 RESID 74 (D): -7.781 0.216 -1.291 -1.420 -2.214 0.850 RESID 75 (G): 0.401 ----- 1.009 1.286 ----- -0.044 RESID 76 (K): -0.179 -0.104 -0.331 1.069 -0.431 0.691 RESID 77 (K): -5.721 0.872 -0.125 -1.153 1.002 -0.381 RESID 78 (L): -2.259 0.182 0.018 -0.709 0.356 0.774 RESID 79 (K): -1.227 0.599 1.122 -0.114 3.203 -0.074 RESID 80 (C): -9.309 0.007 -1.133 -1.649 17.543 -0.230 RESID 81 (T): -4.976 -0.231 -0.882 0.173 0.371 0.109 RESID 82 (V): 6.053 0.197 -0.499 0.080 -0.348 1.727 RESID 83 (H): 2.324 0.214 0.800 1.311 0.876 -0.059 RESID 84 (L): -3.255 0.571 0.709 -0.351 1.640 0.345 RESID 85 (A): -1.110 0.007 0.037 0.109 0.341 0.142 RESID 86 (N): ----- 0.002 0.174 0.027 -0.080 ----- RESID 87 (G): 1.048 ----- 0.029 0.593 ----- 0.310 RESID 88 (K): -0.531 0.357 0.810 0.268 0.483 0.148 RESID 89 (L): -1.792 0.412 1.994 0.326 1.790 0.760 RESID 90 (V): -1.956 1.175 1.555 0.399 1.641 0.401 RESID 91 (C): -4.485 0.572 -0.466 -2.970 14.366 0.474 RESID 92 (K): 0.312 0.400 -1.420 0.030 1.272 0.932 RESID 93 (S): -1.621 0.013 -1.255 -2.135 2.096 0.236 RESID 94 (E): -0.602 -0.234 1.131 0.907 -0.380 0.093 RESID 95 (K): -4.386 0.290 1.435 0.407 2.166 0.394 RESID 96 (F): -4.270 1.172 -0.033 0.155 1.605 -0.379 RESID 97 (S): -0.057 0.446 -0.092 -0.455 0.281 0.164 RESID 98 (H): 3.008 0.041 0.936 1.704 3.365 0.160 RESID 99 (E): -0.847 0.641 0.514 -0.164 1.504 -0.600 RESID 101 (E): 0.897 0.308 ----- -0.182 1.425 -0.182 RESID 102 (V): -0.793 0.327 -0.308 0.443 1.625 0.181 RESID 103 (K): 3.379 -0.103 -0.243 0.224 -0.088 -0.106 RESID 104 (G): -0.288 ----- -0.311 0.299 ----- 0.141 RESID 105 (N): 2.338 -0.027 ----- 0.243 -1.083 0.530 RESID 106 (E): 0.987 0.634 ----- -0.022 -1.509 -0.208 RESID 107 (M): 1.256 0.046 ----- -0.350 0.940 -0.121 RESID 108 (V): 5.177 0.571 ----- 1.093 2.106 -0.148 RESID 109 (E): 1.233 -0.217 -0.879 0.254 0.850 0.338 RESID 110 (T): -1.036 -0.036 1.535 0.096 -1.429 0.135 RESID 111 (I): 3.954 0.735 0.206 0.930 0.248 0.683 RESID 112 (T): 2.762 0.813 0.949 -0.377 0.698 1.325 RESID 113 (F): -0.074 0.155 -0.035 0.900 0.482 0.633 RESID 114 (G): 5.452 ----- 0.681 0.923 ----- -0.751 RESID 115 (G): -0.754 ----- 0.427 -0.041 ----- 0.368 RESID 116 (V): 2.604 -0.047 -0.138 1.382 -0.394 0.563 RESID 117 (T): -0.194 0.697 0.261 -0.364 1.665 0.275 RESID 118 (L): 2.419 -0.200 0.489 0.336 1.603 1.376 RESID 119 (I): -4.483 1.031 0.820 -1.787 1.033 -0.263 RESID 120 (R): -1.752 -0.094 0.734 0.759 0.875 0.556 RESID 121 (R): 2.672 0.498 0.075 1.208 -0.466 1.031 RESID 122 (S): 0.359 0.076 -0.203 1.833 1.471 -0.042 RESID 123 (K): -0.484 0.799 0.351 -1.099 0.262 -0.150 RESID 124 (R): 1.810 -0.857 0.810 1.266 -1.162 -0.644 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 115 Average Difference: -0.311 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 129 Average Difference: -0.172 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.761 ppm Count: 113 Average Difference: -0.160 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 122 Average Difference: -0.327 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 2.479 ppm Count: 114 Average Difference: -0.819 +/- 2.350 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 115 Average Difference: -0.251 +/- 0.476 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.911 -0.451 RESID 2 (F): C 175.900 175.900 176.576 -0.676 RESID 2 (F): CA 61.170 61.170 58.916 2.254 RESID 2 (F): CB 40.690 40.690 40.709 -0.019 RESID 3 (S): N 111.380 111.380 116.159 -4.779 RESID 3 (S): HA 4.420 4.420 4.382 0.038 RESID 3 (S): C 174.700 174.700 174.741 -0.041 RESID 3 (S): CA 60.000 60.000 60.135 -0.135 RESID 3 (S): CB 64.140 64.140 62.398 1.742 RESID 3 (S): H 7.968 7.968 7.894 0.074 RESID 4 (G): N 111.480 111.480 113.658 -2.178 RESID 4 (G): C 171.800 171.800 171.390 0.410 RESID 4 (G): CA 44.150 44.150 45.580 -1.429 RESID 4 (G): H 9.080 9.080 8.259 0.821 RESID 5 (T): N 117.770 117.770 114.164 3.606 RESID 5 (T): HA 4.980 4.980 4.981 -0.001 RESID 5 (T): C 173.190 173.190 172.785 0.405 RESID 5 (T): CA 62.930 62.930 60.963 1.967 RESID 5 (T): CB 69.310 69.310 70.205 -0.895 RESID 5 (T): H 8.270 8.270 7.587 0.683 RESID 6 (W): N 127.500 127.500 125.850 1.650 RESID 6 (W): HA 5.130 5.130 5.206 -0.076 RESID 6 (W): CA 55.300 55.300 55.509 -0.209 RESID 6 (W): CB 32.290 32.290 31.358 0.932 RESID 6 (W): H 9.560 9.560 9.014 0.546 RESID 7 (Q): HA 4.970 4.970 4.741 0.229 RESID 7 (Q): C 175.900 175.900 174.635 1.265 RESID 7 (Q): CA 54.720 54.720 54.889 -0.169 RESID 7 (Q): CB 32.400 32.400 30.737 1.663 RESID 8 (V): N 131.400 131.400 128.728 2.672 RESID 8 (V): HA 4.450 4.450 4.726 -0.276 RESID 8 (V): CA 63.500 63.500 61.418 2.082 RESID 8 (V): CB 32.300 32.300 33.044 -0.744 RESID 8 (V): H 8.270 8.270 8.600 -0.330 RESID 9 (Y): N 123.300 123.300 121.984 1.316 RESID 9 (Y): HA 5.140 5.140 4.921 0.219 RESID 9 (Y): C 174.600 174.600 173.202 1.398 RESID 9 (Y): CA 56.600 56.600 56.073 0.527 RESID 9 (Y): CB 40.880 40.880 40.800 0.080 RESID 9 (Y): H 9.570 9.570 8.865 0.705 RESID 10 (A): N 125.800 125.800 126.075 -0.275 RESID 10 (A): HA 4.680 4.680 4.506 0.174 RESID 10 (A): C 175.200 175.200 175.957 -0.757 RESID 10 (A): CA 51.780 51.780 52.301 -0.521 RESID 10 (A): CB 22.070 22.070 20.802 1.268 RESID 10 (A): H 7.330 7.330 8.314 -0.984 RESID 11 (Q): N 118.300 118.300 119.101 -0.801 RESID 11 (Q): HA 5.370 5.370 4.531 0.839 RESID 11 (Q): C 174.700 174.700 175.185 -0.485 RESID 11 (Q): CA 54.460 54.460 56.112 -1.652 RESID 11 (Q): CB 32.870 32.870 29.340 3.530 RESID 11 (Q): H 8.700 8.700 8.591 0.109 RESID 12 (E): N 123.800 123.800 120.455 3.345 RESID 12 (E): HA 4.600 4.600 4.485 0.115 RESID 12 (E): C 175.700 175.700 177.168 -1.468 RESID 12 (E): CA 55.300 55.300 55.128 0.172 RESID 12 (E): CB 31.760 31.760 30.857 0.903 RESID 12 (E): H 9.130 9.130 8.518 0.612 RESID 13 (N): N 117.550 117.550 120.600 -3.050 RESID 13 (N): HA 4.790 4.790 4.740 0.050 RESID 13 (N): C 175.600 175.600 175.156 0.444 RESID 13 (N): CA 54.100 54.100 53.475 0.625 RESID 13 (N): CB 37.100 37.100 36.715 0.385 RESID 13 (N): H 9.130 9.130 8.922 0.208 RESID 14 (Y): N 118.280 118.280 124.034 -5.754 RESID 14 (Y): HA 4.360 4.360 4.167 0.193 RESID 14 (Y): C 176.500 176.500 176.505 -0.005 RESID 14 (Y): CA 60.590 60.590 62.933 -2.343 RESID 14 (Y): CB 39.450 39.450 38.980 0.470 RESID 14 (Y): H 7.900 7.900 8.637 -0.737 RESID 15 (E): N 118.600 118.600 118.267 0.333 RESID 15 (E): HA 3.550 3.550 4.035 -0.485 RESID 15 (E): C 178.500 178.500 178.594 -0.094 RESID 15 (E): CA 61.170 61.170 59.559 1.611 RESID 15 (E): CB 28.700 28.700 28.810 -0.110 RESID 15 (E): H 8.960 8.960 9.139 -0.179 RESID 16 (E): N 118.800 118.800 119.668 -0.868 RESID 16 (E): HA 3.880 3.880 4.135 -0.255 RESID 16 (E): C 178.600 178.600 178.621 -0.021 RESID 16 (E): CA 60.300 60.300 58.850 1.450 RESID 16 (E): CB 28.600 28.600 29.453 -0.853 RESID 16 (E): H 9.090 9.090 8.196 0.894 RESID 17 (F): N 124.200 124.200 121.554 2.646 RESID 17 (F): HA 3.960 3.960 4.185 -0.225 RESID 17 (F): C 176.400 176.400 177.203 -0.803 RESID 17 (F): CA 62.350 62.350 59.755 2.595 RESID 17 (F): CB 40.380 40.380 38.741 1.639 RESID 17 (F): H 8.410 8.410 7.726 0.684 RESID 18 (L): N 116.400 116.400 117.393 -0.993 RESID 18 (L): HA 3.780 3.780 3.501 0.279 RESID 18 (L): C 178.800 178.800 178.606 0.194 RESID 18 (L): CA 58.240 58.240 57.931 0.309 RESID 18 (L): CB 41.220 41.220 40.977 0.243 RESID 18 (L): H 8.200 8.200 7.757 0.443 RESID 19 (K): N 116.590 116.590 117.089 -0.499 RESID 19 (K): HA 4.040 4.040 4.056 -0.016 RESID 19 (K): C 179.800 179.800 178.947 0.853 RESID 19 (K): CA 58.820 58.820 58.840 -0.020 RESID 19 (K): CB 32.150 32.150 31.886 0.264 RESID 19 (K): H 7.790 7.790 7.507 0.283 RESID 20 (A): N 126.110 126.110 120.582 5.528 RESID 20 (A): HA 4.160 4.160 4.269 -0.109 RESID 20 (A): C 178.600 178.600 178.038 0.562 RESID 20 (A): CA 55.300 55.300 53.776 1.524 RESID 20 (A): CB 17.700 17.700 18.603 -0.903 RESID 20 (A): H 7.990 7.990 7.312 0.678 RESID 21 (L): N 117.110 117.110 117.451 -0.341 RESID 21 (L): HA 3.688 3.688 4.338 -0.650 RESID 21 (L): C 176.100 176.100 176.102 -0.002 RESID 21 (L): CA 55.400 55.400 53.738 1.662 RESID 21 (L): CB 42.700 42.700 41.745 0.955 RESID 21 (L): H 7.380 7.380 7.100 0.280 RESID 22 (A): N 118.800 118.800 119.265 -0.465 RESID 22 (A): HA 3.985 3.985 3.930 0.055 RESID 22 (A): C 177.000 177.000 176.622 0.378 RESID 22 (A): CA 52.370 52.370 52.650 -0.280 RESID 22 (A): CB 15.960 15.960 16.721 -0.761 RESID 22 (A): H 7.920 7.920 7.331 0.589 RESID 23 (L): N 118.470 118.470 119.553 -1.083 RESID 23 (L): HA 4.425 4.425 4.506 -0.081 RESID 23 (L): C 174.500 174.500 175.418 -0.918 RESID 23 (L): CA 54.130 54.130 52.350 1.780 RESID 23 (L): CB 41.220 41.220 42.339 -1.119 RESID 23 (L): H 6.950 6.950 7.302 -0.352 RESID 24 (P): HA 4.475 4.475 4.476 -0.001 RESID 24 (P): C 177.500 177.500 177.282 0.218 RESID 24 (P): CA 62.940 62.940 62.504 0.436 RESID 24 (P): CB 32.600 32.600 32.563 0.037 RESID 25 (E): N 122.500 122.500 123.969 -1.469 RESID 25 (E): HA 3.860 3.860 3.846 0.014 RESID 25 (E): C 177.900 177.900 178.281 -0.381 RESID 25 (E): CA 60.100 60.100 59.922 0.178 RESID 25 (E): CB 29.690 29.690 29.374 0.316 RESID 25 (E): H 8.840 8.840 8.950 -0.110 RESID 26 (D): N 117.110 117.110 118.834 -1.724 RESID 26 (D): HA 4.360 4.360 4.397 -0.037 RESID 26 (D): C 177.900 177.900 178.902 -1.002 RESID 26 (D): CA 57.080 57.080 56.999 0.081 RESID 26 (D): CB 40.040 40.040 40.407 -0.367 RESID 26 (D): H 8.920 8.920 8.385 0.535 RESID 27 (L): N 121.990 121.990 120.824 1.166 RESID 27 (L): HA 4.270 4.270 4.150 0.120 RESID 27 (L): C 178.070 178.070 178.557 -0.487 RESID 27 (L): CA 57.650 57.650 57.011 0.639 RESID 27 (L): CB 42.230 42.230 42.260 -0.030 RESID 27 (L): H 7.220 7.220 7.486 -0.266 RESID 28 (I): N 120.350 120.350 118.972 1.378 RESID 28 (I): HA 3.317 3.317 3.618 -0.301 RESID 28 (I): C 177.400 177.400 177.817 -0.417 RESID 28 (I): CA 67.040 67.040 64.984 2.056 RESID 28 (I): CB 37.110 37.110 37.351 -0.241 RESID 28 (I): H 7.900 7.900 8.234 -0.334 RESID 29 (K): N 117.110 117.110 119.712 -2.602 RESID 29 (K): HA 3.947 3.947 4.175 -0.228 RESID 29 (K): C 178.900 178.900 177.864 1.036 RESID 29 (K): CA 60.000 60.000 59.062 0.938 RESID 29 (K): CB 32.390 32.390 32.613 -0.223 RESID 29 (K): H 7.850 7.850 7.728 0.122 RESID 30 (M): N 117.110 117.110 117.582 -0.472 RESID 30 (M): HA 4.320 4.320 4.341 -0.021 RESID 30 (M): C 177.500 177.500 178.488 -0.988 RESID 30 (M): CA 57.650 57.650 58.110 -0.460 RESID 30 (M): CB 32.970 32.970 33.025 -0.055 RESID 30 (M): H 7.450 7.450 7.466 -0.016 RESID 31 (A): N 120.480 120.480 122.696 -2.216 RESID 31 (A): HA 4.270 4.270 4.100 0.170 RESID 31 (A): CA 53.545 53.545 55.403 -1.857 RESID 31 (A): CB 19.290 19.290 18.609 0.681 RESID 31 (A): H 8.420 8.420 8.693 -0.273 RESID 32 (R): N 122.170 122.170 116.183 5.987 RESID 32 (R): HA 4.109 4.109 3.889 0.220 RESID 32 (R): C 176.500 176.500 176.812 -0.312 RESID 32 (R): CA 61.170 61.170 58.044 3.127 RESID 32 (R): CB 30.600 30.600 29.941 0.659 RESID 32 (R): H 7.770 7.770 7.999 -0.229 RESID 33 (D): N 116.550 116.550 119.176 -2.626 RESID 33 (D): HA 4.920 4.920 4.659 0.261 RESID 33 (D): C 175.900 175.900 175.879 0.021 RESID 33 (D): CA 54.130 54.130 54.471 -0.341 RESID 33 (D): CB 41.760 41.760 42.421 -0.661 RESID 33 (D): H 8.330 8.330 7.861 0.469 RESID 34 (I): N 120.060 120.060 122.310 -2.250 RESID 34 (I): HA 4.120 4.120 3.919 0.201 RESID 34 (I): C 176.100 176.100 175.081 1.019 RESID 34 (I): CA 61.170 61.170 62.387 -1.217 RESID 34 (I): CB 37.860 37.860 36.396 1.464 RESID 34 (I): H 7.240 7.240 7.401 -0.161 RESID 35 (K): N 131.170 131.170 127.012 4.158 RESID 35 (K): HA 4.700 4.700 4.802 -0.102 RESID 35 (K): C 173.700 173.700 174.634 -0.934 RESID 35 (K): CA 52.970 52.970 54.668 -1.698 RESID 35 (K): CB 32.750 32.750 32.672 0.078 RESID 35 (K): H 8.980 8.980 8.025 0.955 RESID 36 (P): HA 4.510 4.510 4.611 -0.101 RESID 36 (P): CA 63.523 63.523 61.824 1.700 RESID 36 (P): CB 32.840 32.840 33.908 -1.068 RESID 37 (I): HA 4.920 4.920 4.298 0.622 RESID 37 (I): C 175.500 175.500 175.040 0.460 RESID 37 (I): CA 60.588 60.588 59.575 1.014 RESID 37 (I): CB 40.630 40.630 39.313 1.317 RESID 38 (V): N 129.000 129.000 129.523 -0.523 RESID 38 (V): HA 5.120 5.120 4.221 0.899 RESID 38 (V): C 175.100 175.100 174.846 0.254 RESID 38 (V): CA 61.176 61.176 62.133 -0.957 RESID 38 (V): CB 34.850 34.850 32.690 2.160 RESID 38 (V): H 9.540 9.540 9.124 0.416 RESID 39 (E): N 128.350 128.350 128.942 -0.592 RESID 39 (E): HA 5.440 5.440 4.700 0.740 RESID 39 (E): C 176.000 176.000 174.719 1.281 RESID 39 (E): CA 54.720 54.720 56.233 -1.512 RESID 39 (E): CB 32.410 32.410 31.889 0.521 RESID 39 (E): H 9.590 9.590 8.325 1.265 RESID 40 (I): N 126.110 126.110 125.448 0.662 RESID 40 (I): HA 5.050 5.050 5.181 -0.131 RESID 40 (I): C 175.800 175.800 173.185 2.615 RESID 40 (I): CA 61.330 61.330 58.635 2.695 RESID 40 (I): CB 40.160 40.160 42.347 -2.187 RESID 40 (I): H 9.630 9.630 8.492 1.138 RESID 41 (Q): N 128.360 128.360 127.361 0.999 RESID 41 (Q): HA 4.720 4.720 5.038 -0.318 RESID 41 (Q): C 173.900 173.900 173.936 -0.036 RESID 41 (Q): CA 54.940 54.940 53.481 1.459 RESID 41 (Q): CB 31.820 31.820 32.302 -0.482 RESID 41 (Q): H 9.270 9.270 8.749 0.521 RESID 42 (Q): N 126.110 126.110 122.475 3.635 RESID 42 (Q): HA 4.380 4.380 4.799 -0.419 RESID 42 (Q): C 174.700 174.700 174.989 -0.289 RESID 42 (Q): CA 54.150 54.150 53.265 0.885 RESID 42 (Q): CB 30.000 30.000 31.894 -1.894 RESID 42 (Q): H 8.250 8.250 8.746 -0.496 RESID 43 (K): N 130.610 130.610 121.007 9.603 RESID 43 (K): HA 4.460 4.460 4.486 -0.026 RESID 43 (K): C 176.030 176.030 175.868 0.162 RESID 43 (K): CA 55.306 55.306 55.537 -0.231 RESID 43 (K): CB 33.270 33.270 32.621 0.649 RESID 43 (K): H 8.820 8.820 8.641 0.179 RESID 44 (G): N 117.110 117.110 111.804 5.306 RESID 44 (G): C 174.300 174.300 174.225 0.075 RESID 44 (G): CA 47.480 47.480 46.204 1.276 RESID 44 (G): H 8.940 8.940 8.191 0.749 RESID 45 (D): N 127.799 127.799 125.273 2.526 RESID 45 (D): HA 4.870 4.870 5.018 -0.148 RESID 45 (D): C 174.700 174.700 175.157 -0.457 RESID 45 (D): CA 54.719 54.719 54.985 -0.266 RESID 45 (D): CB 41.270 41.270 42.191 -0.921 RESID 45 (D): H 8.870 8.870 8.381 0.489 RESID 46 (D): N 120.480 120.480 121.132 -0.652 RESID 46 (D): HA 5.230 5.230 5.243 -0.013 RESID 46 (D): C 175.070 175.070 174.645 0.425 RESID 46 (D): CA 54.132 54.132 54.545 -0.413 RESID 46 (D): CB 41.570 41.570 41.831 -0.261 RESID 46 (D): H 8.060 8.060 7.557 0.503 RESID 47 (F): N 122.730 122.730 122.571 0.159 RESID 47 (F): HA 5.090 5.090 4.896 0.194 RESID 47 (F): C 176.400 176.400 174.572 1.828 RESID 47 (F): CA 56.420 56.420 55.660 0.760 RESID 47 (F): CB 44.150 44.150 42.855 1.295 RESID 47 (F): H 9.296 9.296 9.100 0.196 RESID 48 (V): N 121.690 121.690 121.919 -0.229 RESID 48 (V): HA 4.500 4.500 4.482 0.018 RESID 48 (V): C 175.700 175.700 174.502 1.198 RESID 48 (V): CA 62.930 62.930 61.518 1.412 RESID 48 (V): CB 34.670 34.670 33.849 0.821 RESID 48 (V): H 8.520 8.520 8.952 -0.432 RESID 49 (V): N 127.200 127.200 129.077 -1.877 RESID 49 (V): HA 5.250 5.250 4.677 0.573 RESID 49 (V): C 175.700 175.700 175.358 0.342 RESID 49 (V): CA 61.180 61.180 61.330 -0.150 RESID 49 (V): CB 34.660 34.660 33.027 1.633 RESID 49 (V): H 9.330 9.330 9.365 -0.035 RESID 50 (T): N 128.500 128.500 124.356 4.144 RESID 50 (T): HA 5.430 5.430 5.294 0.136 RESID 50 (T): C 173.810 173.810 173.538 0.272 RESID 50 (T): CA 61.530 61.530 60.976 0.554 RESID 50 (T): CB 70.760 70.760 70.652 0.108 RESID 50 (T): H 9.730 9.730 9.326 0.404 RESID 51 (S): N 122.730 122.730 121.783 0.947 RESID 51 (S): HA 5.430 5.430 4.884 0.546 RESID 51 (S): C 173.800 173.800 174.234 -0.434 RESID 51 (S): CA 57.060 57.060 56.788 0.272 RESID 51 (S): CB 64.550 64.550 64.812 -0.262 RESID 51 (S): H 9.190 9.190 8.417 0.773 RESID 52 (K): N 125.550 125.550 126.765 -1.215 RESID 52 (K): HA 5.310 5.310 4.434 0.876 RESID 52 (K): C 175.900 175.900 176.192 -0.292 RESID 52 (K): CA 56.120 56.120 56.068 0.052 RESID 52 (K): CB 36.130 36.130 33.924 2.206 RESID 52 (K): H 9.490 9.490 8.593 0.897 RESID 53 (T): N 115.980 115.980 114.456 1.524 RESID 53 (T): HA 5.024 5.024 4.719 0.305 RESID 53 (T): C 173.400 173.400 172.318 1.082 RESID 53 (T): CA 59.140 59.140 58.955 0.185 RESID 53 (T): CB 69.300 69.300 70.501 -1.201 RESID 53 (T): H 8.760 8.760 8.124 0.636 RESID 54 (P): HA 4.350 4.350 4.445 -0.095 RESID 54 (P): C 177.200 177.200 176.800 0.400 RESID 54 (P): CA 66.458 66.458 64.069 2.389 RESID 54 (P): CB 32.400 32.400 32.009 0.391 RESID 55 (R): N 111.480 111.480 116.792 -5.312 RESID 55 (R): HA 4.510 4.510 4.557 -0.047 RESID 55 (R): C 175.800 175.800 176.316 -0.516 RESID 55 (R): CA 55.893 55.893 56.486 -0.593 RESID 55 (R): CB 32.520 32.520 32.839 -0.319 RESID 55 (R): H 8.010 8.010 7.734 0.276 RESID 56 (Q): N 118.230 118.230 118.654 -0.424 RESID 56 (Q): HA 4.830 4.830 4.537 0.293 RESID 56 (Q): C 174.200 174.200 174.098 0.102 RESID 56 (Q): CA 55.610 55.610 55.477 0.133 RESID 56 (Q): CB 32.880 32.880 31.629 1.251 RESID 56 (Q): H 7.530 7.530 8.396 -0.866 RESID 57 (T): N 120.480 120.480 121.206 -0.726 RESID 57 (T): HA 5.330 5.330 4.844 0.486 RESID 57 (T): C 174.000 174.000 174.925 -0.925 RESID 57 (T): CA 61.760 61.760 62.310 -0.550 RESID 57 (T): CB 71.500 71.500 69.517 1.983 RESID 57 (T): H 8.610 8.610 8.389 0.221 RESID 58 (V): N 125.200 125.200 124.760 0.440 RESID 58 (V): HA 4.540 4.540 4.642 -0.102 RESID 58 (V): C 174.400 174.400 174.691 -0.291 RESID 58 (V): CA 61.170 61.170 59.454 1.716 RESID 58 (V): CB 35.560 35.560 34.203 1.357 RESID 58 (V): H 8.830 8.830 8.592 0.238 RESID 59 (T): N 125.500 125.500 118.511 6.989 RESID 59 (T): HA 5.260 5.260 5.098 0.162 RESID 59 (T): C 173.400 173.400 173.728 -0.328 RESID 59 (T): CA 61.980 61.980 61.398 0.583 RESID 59 (T): CB 71.150 71.150 70.677 0.473 RESID 59 (T): H 8.870 8.870 8.212 0.658 RESID 60 (N): N 124.700 124.700 126.782 -2.082 RESID 60 (N): HA 5.270 5.270 5.046 0.224 RESID 60 (N): C 173.300 173.300 173.718 -0.418 RESID 60 (N): CA 53.000 53.000 52.625 0.375 RESID 60 (N): CB 44.700 44.700 41.788 2.913 RESID 60 (N): H 9.180 9.180 9.222 -0.042 RESID 61 (S): N 115.980 115.980 118.108 -2.128 RESID 61 (S): HA 5.430 5.430 5.592 -0.162 RESID 61 (S): C 173.300 173.300 173.445 -0.145 RESID 61 (S): CA 57.060 57.060 56.271 0.789 RESID 61 (S): CB 65.590 65.590 66.170 -0.580 RESID 61 (S): H 8.840 8.840 8.696 0.144 RESID 62 (F): N 117.670 117.670 116.507 1.163 RESID 62 (F): HA 5.020 5.020 4.912 0.108 RESID 62 (F): C 173.100 173.100 173.176 -0.076 RESID 62 (F): CA 56.590 56.590 57.000 -0.410 RESID 62 (F): CB 40.030 40.030 40.427 -0.397 RESID 62 (F): H 8.235 8.235 8.785 -0.550 RESID 63 (T): N 119.920 119.920 116.182 3.738 RESID 63 (T): HA 5.500 5.500 4.970 0.530 RESID 63 (T): C 175.600 175.600 174.589 1.011 RESID 63 (T): CA 61.170 61.170 61.301 -0.131 RESID 63 (T): CB 72.320 72.320 70.291 2.029 RESID 63 (T): H 9.650 9.650 8.762 0.888 RESID 64 (L): N 126.300 126.300 128.304 -2.004 RESID 64 (L): HA 4.430 4.430 3.978 0.452 RESID 64 (L): C 178.000 178.000 178.423 -0.423 RESID 64 (L): CA 56.100 56.100 56.209 -0.109 RESID 64 (L): CB 41.330 41.330 40.773 0.557 RESID 64 (L): H 9.280 9.280 8.926 0.354 RESID 65 (G): N 107.520 107.520 112.227 -4.707 RESID 65 (G): C 173.800 173.800 173.849 -0.049 RESID 65 (G): CA 45.780 45.780 44.892 0.887 RESID 65 (G): H 9.110 9.110 8.932 0.178 RESID 66 (K): N 121.600 121.600 119.352 2.248 RESID 66 (K): HA 4.780 4.780 4.580 0.200 RESID 66 (K): C 175.600 175.600 174.833 0.767 RESID 66 (K): CA 54.100 54.100 54.054 0.046 RESID 66 (K): CB 34.620 34.620 36.445 -1.825 RESID 66 (K): H 7.910 7.910 7.990 -0.080 RESID 67 (E): N 129.400 129.400 121.195 8.205 RESID 67 (E): HA 4.070 4.070 4.505 -0.435 RESID 67 (E): C 175.030 175.030 175.728 -0.698 RESID 67 (E): CA 59.220 59.220 56.203 3.018 RESID 67 (E): CB 30.400 30.400 30.635 -0.235 RESID 67 (E): H 8.940 8.940 8.610 0.330 RESID 68 (A): N 130.940 130.940 128.989 1.951 RESID 68 (A): HA 4.900 4.900 4.691 0.209 RESID 68 (A): C 176.000 176.000 175.362 0.638 RESID 68 (A): CA 51.000 51.000 50.876 0.124 RESID 68 (A): CB 22.440 22.440 23.047 -0.607 RESID 68 (A): H 8.660 8.660 8.813 -0.153 RESID 69 (D): N 120.500 120.500 123.469 -2.969 RESID 69 (D): HA 5.000 5.000 4.890 0.110 RESID 69 (D): C 174.400 174.400 176.084 -1.684 RESID 69 (D): CA 54.670 54.670 54.176 0.494 RESID 69 (D): CB 41.930 41.930 41.171 0.759 RESID 69 (D): H 8.330 8.330 8.632 -0.302 RESID 70 (I): N 125.540 125.540 120.168 5.372 RESID 70 (I): HA 4.510 4.510 4.699 -0.189 RESID 70 (I): C 175.300 175.300 174.089 1.211 RESID 70 (I): CA 57.690 57.690 59.691 -2.001 RESID 70 (I): CB 40.040 40.040 41.741 -1.701 RESID 70 (I): H 8.850 8.850 8.432 0.418 RESID 71 (T): N 123.860 123.860 117.518 6.342 RESID 71 (T): HA 5.240 5.240 5.050 0.190 RESID 71 (T): C 174.600 174.600 174.066 0.534 RESID 71 (T): CA 61.610 61.610 61.386 0.224 RESID 71 (T): CB 70.370 70.370 70.714 -0.344 RESID 71 (T): H 9.460 9.460 8.448 1.012 RESID 72 (T): N 115.980 115.980 119.721 -3.741 RESID 72 (T): HA 4.550 4.550 4.650 -0.100 RESID 72 (T): C 177.300 177.300 176.377 0.923 RESID 72 (T): CA 60.550 60.550 60.039 0.511 RESID 72 (T): CB 70.710 70.710 69.829 0.881 RESID 72 (T): H 8.700 8.700 8.317 0.383 RESID 73 (M): N 119.830 119.830 122.463 -2.633 RESID 73 (M): HA 4.110 4.110 4.325 -0.215 RESID 73 (M): C 176.200 176.200 176.739 -0.539 RESID 73 (M): CA 58.900 58.900 58.142 0.758 RESID 73 (M): CB 34.760 34.760 32.399 2.361 RESID 73 (M): H 10.360 10.360 8.575 1.785 RESID 74 (D): N 112.220 112.220 119.105 -6.885 RESID 74 (D): HA 4.800 4.800 4.524 0.276 RESID 74 (D): C 175.600 175.600 177.012 -1.412 RESID 74 (D): CA 52.630 52.630 54.056 -1.426 RESID 74 (D): CB 38.870 38.870 41.066 -2.196 RESID 74 (D): H 8.680 8.680 7.792 0.888 RESID 75 (G): N 108.040 108.040 106.567 1.473 RESID 75 (G): C 175.000 175.000 173.694 1.306 RESID 75 (G): CA 46.400 46.400 45.055 1.345 RESID 75 (G): H 7.600 7.600 7.482 0.118 RESID 76 (K): N 120.500 120.500 120.351 0.149 RESID 76 (K): HA 4.440 4.440 4.462 -0.022 RESID 76 (K): C 175.400 175.400 176.008 -0.608 RESID 76 (K): CA 55.240 55.240 54.575 0.665 RESID 76 (K): CB 33.500 33.500 33.335 0.165 RESID 76 (K): H 8.260 8.260 7.855 0.405 RESID 77 (K): N 119.300 119.300 124.896 -5.596 RESID 77 (K): HA 5.370 5.370 4.368 1.002 RESID 77 (K): C 176.100 176.100 175.951 0.149 RESID 77 (K): CA 54.360 54.360 55.943 -1.583 RESID 77 (K): CB 32.840 32.840 31.561 1.279 RESID 77 (K): H 8.130 8.130 8.640 -0.510 RESID 78 (L): N 123.860 123.860 125.899 -2.039 RESID 78 (L): HA 4.910 4.910 4.767 0.143 RESID 78 (L): C 175.600 175.600 174.907 0.693 RESID 78 (L): CA 53.170 53.170 53.190 -0.020 RESID 78 (L): CB 45.780 45.780 44.672 1.108 RESID 78 (L): H 9.028 9.028 8.559 0.469 RESID 79 (K): N 119.280 119.280 116.926 2.354 RESID 79 (K): HA 5.615 5.615 5.073 0.542 RESID 79 (K): C 176.600 176.600 174.697 1.903 RESID 79 (K): CA 55.000 55.000 55.641 -0.641 RESID 79 (K): CB 36.850 36.850 33.914 2.936 RESID 79 (K): H 8.240 8.240 8.156 0.084 RESID 80 (C): N 115.980 115.980 122.981 -7.001 RESID 80 (C): HA 4.700 4.700 4.863 -0.163 RESID 80 (C): C 173.500 173.500 173.973 -0.473 RESID 80 (C): CA 56.500 56.500 57.253 -0.753 RESID 80 (C): CB 45.700 45.700 30.844 14.856 RESID 80 (C): H 8.306 8.306 8.724 -0.418 RESID 81 (T): N 122.000 122.000 121.463 0.537 RESID 81 (T): HA 4.303 4.303 4.720 -0.417 RESID 81 (T): C 173.100 173.100 173.877 -0.777 RESID 81 (T): CA 62.460 62.460 60.272 2.188 RESID 81 (T): CB 68.200 68.200 68.477 -0.277 RESID 81 (T): H 8.840 8.840 8.712 0.128 RESID 82 (V): N 132.160 132.160 122.404 9.756 RESID 82 (V): HA 4.449 4.449 4.030 0.419 RESID 82 (V): C 175.100 175.100 175.318 -0.218 RESID 82 (V): CA 61.760 61.760 63.163 -1.403 RESID 82 (V): CB 31.200 31.200 31.154 0.046 RESID 82 (V): H 9.520 9.520 7.805 1.715 RESID 83 (H): N 123.860 123.860 121.437 2.423 RESID 83 (H): HA 5.009 5.009 4.926 0.083 RESID 83 (H): C 173.500 173.500 173.148 0.352 RESID 83 (H): CA 55.300 55.300 53.795 1.505 RESID 83 (H): CB 33.400 33.400 32.715 0.685 RESID 83 (H): H 8.740 8.740 8.708 0.032 RESID 84 (L): N 121.600 121.600 124.420 -2.820 RESID 84 (L): HA 5.420 5.420 5.009 0.411 RESID 84 (L): C 176.500 176.500 175.493 1.007 RESID 84 (L): CA 53.790 53.790 54.529 -0.739 RESID 84 (L): CB 44.740 44.740 43.306 1.434 RESID 84 (L): H 8.850 8.850 8.468 0.382 RESID 85 (A): N 128.800 128.800 130.022 -1.222 RESID 85 (A): HA 4.750 4.750 4.716 0.034 RESID 85 (A): C 177.000 177.000 176.887 0.113 RESID 85 (A): CA 51.480 51.480 51.568 -0.088 RESID 85 (A): CB 20.910 20.910 20.739 0.171 RESID 85 (A): H 9.230 9.230 9.058 0.172 RESID 86 (N): HA 4.430 4.430 4.378 0.052 RESID 86 (N): C 175.400 175.400 175.329 0.071 RESID 86 (N): CA 54.140 54.140 53.929 0.211 RESID 86 (N): CB 37.550 37.550 37.955 -0.405 RESID 87 (G): N 103.430 103.430 101.131 2.299 RESID 87 (G): C 173.800 173.800 173.848 -0.048 RESID 87 (G): CA 45.670 45.670 45.520 0.150 RESID 87 (G): H 8.620 8.620 8.602 0.018 RESID 88 (K): N 120.490 120.490 119.512 0.978 RESID 88 (K): HA 5.120 5.120 4.954 0.166 RESID 88 (K): C 175.500 175.500 174.473 1.027 RESID 88 (K): CA 55.140 55.140 54.812 0.328 RESID 88 (K): CB 34.610 34.610 34.783 -0.173 RESID 88 (K): H 7.880 7.880 7.528 0.352 RESID 89 (L): N 124.420 124.420 124.835 -0.415 RESID 89 (L): HA 4.730 4.730 4.448 0.282 RESID 89 (L): C 176.700 176.700 174.924 1.776 RESID 89 (L): CA 54.500 54.500 53.874 0.626 RESID 89 (L): CB 44.150 44.150 42.941 1.209 RESID 89 (L): H 8.780 8.780 8.372 0.408 RESID 90 (V): N 122.500 122.500 126.294 -3.794 RESID 90 (V): HA 5.420 5.420 4.186 1.234 RESID 90 (V): C 175.200 175.200 173.913 1.287 RESID 90 (V): CA 60.350 60.350 61.248 -0.898 RESID 90 (V): CB 35.930 35.930 32.642 3.288 RESID 90 (V): H 9.050 9.050 8.784 0.266 RESID 91 (C): N 123.100 123.100 129.386 -6.286 RESID 91 (C): HA 5.370 5.370 4.853 0.517 RESID 91 (C): C 172.700 172.700 172.778 -0.078 RESID 91 (C): CA 55.230 55.230 57.023 -1.793 RESID 91 (C): CB 42.970 42.970 27.462 15.508 RESID 91 (C): H 8.820 8.820 8.559 0.261 RESID 92 (K): N 128.900 128.900 129.009 -0.109 RESID 92 (K): HA 5.000 5.000 4.624 0.376 RESID 92 (K): C 174.270 174.270 175.507 -1.237 RESID 92 (K): CA 55.360 55.360 55.062 0.298 RESID 92 (K): CB 35.960 35.960 35.031 0.929 RESID 92 (K): H 9.450 9.450 8.466 0.984 RESID 93 (S): N 119.300 119.300 121.133 -1.833 RESID 93 (S): HA 4.710 4.710 4.813 -0.103 RESID 93 (S): C 174.200 174.200 175.295 -1.095 RESID 93 (S): CA 55.430 55.430 57.136 -1.706 RESID 93 (S): CB 66.460 66.460 63.925 2.535 RESID 93 (S): H 8.620 8.620 8.722 -0.102 RESID 94 (E): N 119.900 119.900 120.709 -0.809 RESID 94 (E): HA 4.090 4.090 4.278 -0.188 RESID 94 (E): C 177.600 177.600 176.968 0.632 RESID 94 (E): CA 59.440 59.440 58.429 1.011 RESID 94 (E): CB 29.360 29.360 29.838 -0.478 RESID 94 (E): H 8.670 8.670 8.783 -0.113 RESID 95 (K): N 113.500 113.500 117.162 -3.662 RESID 95 (K): HA 4.430 4.430 4.165 0.265 RESID 95 (K): C 175.980 175.980 174.905 1.075 RESID 95 (K): CA 56.180 56.180 55.897 0.283 RESID 95 (K): CB 35.220 35.220 32.915 2.305 RESID 95 (K): H 8.300 8.300 7.904 0.396 RESID 96 (F): N 113.270 113.270 117.900 -4.630 RESID 96 (F): HA 5.860 5.860 4.669 1.191 RESID 96 (F): C 173.900 173.900 174.074 -0.174 RESID 96 (F): CA 55.890 55.890 55.632 0.258 RESID 96 (F): CB 43.560 43.560 41.597 1.963 RESID 96 (F): H 7.000 7.000 7.402 -0.402 RESID 97 (S): N 112.050 112.050 112.294 -0.244 RESID 97 (S): HA 5.220 5.220 4.756 0.464 RESID 97 (S): C 172.560 172.560 172.646 -0.086 RESID 97 (S): CA 57.870 57.870 58.285 -0.415 RESID 97 (S): CB 65.990 65.990 65.677 0.313 RESID 97 (S): H 8.790 8.790 8.577 0.213 RESID 98 (H): N 126.300 126.300 123.602 2.698 RESID 98 (H): HA 5.190 5.190 5.119 0.071 RESID 98 (H): C 174.500 174.500 173.279 1.221 RESID 98 (H): CA 56.260 56.260 54.608 1.652 RESID 98 (H): CB 36.270 36.270 32.890 3.380 RESID 98 (H): H 9.190 9.190 9.326 -0.136 RESID 99 (E): N 126.670 126.670 128.194 -1.524 RESID 99 (E): HA 5.390 5.390 4.916 0.474 RESID 99 (E): C 175.400 175.400 174.893 0.507 RESID 99 (E): CA 55.000 55.000 54.723 0.277 RESID 99 (E): CB 34.000 34.000 33.177 0.823 RESID 99 (E): H 8.350 8.350 8.965 -0.615 RESID 101 (E): N 125.500 125.500 125.138 0.362 RESID 101 (E): HA 5.160 5.160 4.751 0.409 RESID 101 (E): CA 54.090 54.090 54.559 -0.469 RESID 101 (E): CB 34.800 34.800 32.737 2.063 RESID 101 (E): H 8.900 8.900 8.301 0.599 RESID 102 (V): N 124.420 124.420 126.820 -2.400 RESID 102 (V): HA 4.630 4.630 4.211 0.419 RESID 102 (V): C 175.200 175.200 175.211 -0.011 RESID 102 (V): CA 61.380 61.380 61.534 -0.154 RESID 102 (V): CB 34.100 34.100 32.143 1.957 RESID 102 (V): H 8.790 8.790 8.576 0.214 RESID 103 (K): N 129.480 129.480 128.760 0.720 RESID 103 (K): HA 4.570 4.570 4.581 -0.011 RESID 103 (K): C 176.500 176.500 176.701 -0.201 RESID 103 (K): CA 55.340 55.340 55.221 0.119 RESID 103 (K): CB 33.760 33.760 34.607 -0.847 RESID 103 (K): H 8.950 8.950 8.950 -0.000 RESID 104 (G): N 116.700 116.700 117.024 -0.324 RESID 104 (G): C 174.500 174.500 174.841 -0.341 RESID 104 (G): CA 47.680 47.680 47.196 0.484 RESID 104 (G): H 9.140 9.140 8.909 0.231 RESID 105 (N): N 125.540 125.540 124.338 1.202 RESID 105 (N): HA 5.000 5.000 4.998 0.002 RESID 105 (N): CA 53.130 53.130 52.801 0.329 RESID 105 (N): CB 39.060 39.060 40.164 -1.104 RESID 105 (N): H 9.030 9.030 8.438 0.592 RESID 106 (E): N 120.480 120.480 119.842 0.638 RESID 106 (E): HA 5.550 5.550 5.266 0.284 RESID 106 (E): CA 55.550 55.550 55.128 0.422 RESID 106 (E): CB 33.160 33.160 34.117 -0.957 RESID 106 (E): H 8.100 8.100 8.150 -0.050 RESID 107 (M): N 124.080 124.080 124.195 -0.115 RESID 107 (M): HA 5.120 5.120 5.113 0.007 RESID 107 (M): CA 53.700 53.700 54.427 -0.727 RESID 107 (M): CB 36.800 36.800 35.170 1.630 RESID 107 (M): H 8.930 8.930 9.331 -0.401 RESID 108 (V): N 126.820 126.820 127.426 -0.606 RESID 108 (V): HA 5.250 5.250 4.368 0.882 RESID 108 (V): CA 61.340 61.340 61.398 -0.058 RESID 108 (V): CB 34.900 34.900 31.093 3.807 RESID 108 (V): H 9.017 9.017 8.407 0.610 RESID 109 (E): N 128.300 128.300 128.459 -0.159 RESID 109 (E): HA 5.040 5.040 5.043 -0.003 RESID 109 (E): C 174.410 174.410 175.358 -0.948 RESID 109 (E): CA 54.440 54.440 54.383 0.057 RESID 109 (E): CB 34.760 34.760 33.189 1.571 RESID 109 (E): H 9.100 9.100 8.911 0.189 RESID 110 (T): N 120.760 120.760 119.825 0.935 RESID 110 (T): HA 4.850 4.850 4.738 0.112 RESID 110 (T): C 174.900 174.900 173.468 1.432 RESID 110 (T): CA 61.980 61.980 61.468 0.512 RESID 110 (T): CB 69.520 69.520 69.800 -0.280 RESID 110 (T): H 8.876 8.876 8.759 0.117 RESID 111 (I): N 131.030 131.030 126.493 4.537 RESID 111 (I): HA 5.240 5.240 4.617 0.623 RESID 111 (I): C 174.600 174.600 174.598 0.002 RESID 111 (I): CA 60.310 60.310 59.255 1.055 RESID 111 (I): CB 41.220 41.220 41.014 0.206 RESID 111 (I): H 9.490 9.490 8.806 0.684 RESID 112 (T): N 122.800 122.800 118.290 4.510 RESID 112 (T): HA 5.960 5.960 5.011 0.949 RESID 112 (T): C 174.370 174.370 173.158 1.212 RESID 112 (T): CA 61.180 61.180 61.528 -0.348 RESID 112 (T): CB 71.250 71.250 70.504 0.746 RESID 112 (T): H 9.490 9.490 8.163 1.327 RESID 113 (F): N 124.980 124.980 123.853 1.127 RESID 113 (F): HA 4.820 4.820 4.508 0.312 RESID 113 (F): C 175.700 175.700 175.721 -0.021 RESID 113 (F): CA 58.800 58.800 57.886 0.914 RESID 113 (F): CB 43.480 43.480 42.922 0.558 RESID 113 (F): H 9.000 9.000 8.267 0.733 RESID 114 (G): N 116.550 116.550 110.403 6.147 RESID 114 (G): C 175.300 175.300 174.689 0.611 RESID 114 (G): CA 46.840 46.840 45.941 0.898 RESID 114 (G): H 8.410 8.410 9.006 -0.596 RESID 115 (G): N 105.640 105.640 106.515 -0.875 RESID 115 (G): C 174.200 174.200 173.855 0.345 RESID 115 (G): CA 44.890 44.890 44.919 -0.029 RESID 115 (G): H 8.560 8.560 8.155 0.405 RESID 116 (V): N 123.600 123.600 121.480 2.120 RESID 116 (V): HA 4.310 4.310 4.333 -0.023 RESID 116 (V): C 174.640 174.640 175.061 -0.421 RESID 116 (V): CA 62.250 62.250 60.431 1.819 RESID 116 (V): CB 34.170 34.170 33.603 0.567 RESID 116 (V): H 8.164 8.164 7.849 0.315 RESID 117 (T): N 123.270 123.270 123.212 0.058 RESID 117 (T): HA 5.250 5.250 4.473 0.777 RESID 117 (T): C 173.800 173.800 173.482 0.318 RESID 117 (T): CA 61.900 61.900 62.013 -0.113 RESID 117 (T): CB 70.450 70.450 68.293 2.157 RESID 117 (T): H 8.770 8.770 8.499 0.271 RESID 118 (L): N 132.800 132.800 129.502 3.298 RESID 118 (L): HA 4.880 4.880 4.516 0.364 RESID 118 (L): C 175.200 175.200 174.347 0.853 RESID 118 (L): CA 53.570 53.570 53.484 0.086 RESID 118 (L): CB 44.730 44.730 43.204 1.526 RESID 118 (L): H 9.700 9.700 7.903 1.797 RESID 119 (I): N 124.980 124.980 127.535 -2.555 RESID 119 (I): HA 5.240 5.240 4.482 0.758 RESID 119 (I): C 175.900 175.900 175.754 0.146 RESID 119 (I): CA 59.340 59.340 60.751 -1.411 RESID 119 (I): CB 39.550 39.550 38.485 1.065 RESID 119 (I): H 7.800 7.800 8.395 -0.595 RESID 120 (R): N 126.110 126.110 126.619 -0.509 RESID 120 (R): HA 5.040 5.040 4.736 0.304 RESID 120 (R): C 175.300 175.300 174.499 0.801 RESID 120 (R): CA 54.990 54.990 54.467 0.523 RESID 120 (R): CB 34.760 34.760 34.404 0.356 RESID 120 (R): H 9.400 9.400 9.180 0.220 RESID 121 (R): N 126.600 126.600 121.120 5.480 RESID 121 (R): HA 5.350 5.350 4.544 0.806 RESID 121 (R): C 175.020 175.020 174.339 0.681 RESID 121 (R): CA 55.250 55.250 55.223 0.027 RESID 121 (R): CB 31.830 31.830 33.247 -1.417 RESID 121 (R): H 9.110 9.110 8.350 0.760 RESID 122 (S): N 118.200 118.200 119.846 -1.646 RESID 122 (S): HA 5.730 5.730 5.598 0.132 RESID 122 (S): C 173.010 173.010 173.468 -0.458 RESID 122 (S): CA 58.100 58.100 56.969 1.131 RESID 122 (S): CB 66.850 66.850 65.591 1.259 RESID 122 (S): H 9.290 9.290 8.819 0.471 RESID 123 (K): N 120.480 120.480 123.323 -2.843 RESID 123 (K): HA 5.780 5.780 5.278 0.502 RESID 123 (K): C 175.600 175.600 176.226 -0.626 RESID 123 (K): CA 54.130 54.130 54.691 -0.561 RESID 123 (K): CB 36.330 36.330 35.306 1.024 RESID 123 (K): H 8.650 8.650 9.304 -0.654 RESID 124 (R): N 124.980 124.980 125.087 -0.107 RESID 124 (R): HA 3.940 3.940 4.738 -0.798 RESID 124 (R): C 176.500 176.500 175.682 0.818 RESID 124 (R): CA 56.900 56.900 57.459 -0.559 RESID 124 (R): CB 30.380 30.380 30.933 -0.553 RESID 124 (R): H 8.200 8.200 8.896 -0.696 N HA C CA CB H RESID 3 (S): -4.779 0.038 -0.041 -0.135 1.742 0.074 RESID 4 (G): -2.178 ----- 0.410 -1.429 ----- 0.821 RESID 5 (T): 3.606 -0.001 0.405 1.967 -0.895 0.683 RESID 6 (W): 1.650 -0.076 ----- -0.209 0.932 0.546 RESID 7 (Q): ----- 0.229 1.265 -0.169 1.663 ----- RESID 8 (V): 2.672 -0.276 ----- 2.082 -0.744 -0.330 RESID 9 (Y): 1.316 0.219 1.398 0.527 0.080 0.705 RESID 10 (A): -0.275 0.174 -0.757 -0.521 1.268 -0.984 RESID 11 (Q): -0.801 0.839 -0.485 -1.652 3.530 0.109 RESID 12 (E): 3.345 0.115 -1.468 0.172 0.903 0.612 RESID 13 (N): -3.050 0.050 0.444 0.625 0.385 0.208 RESID 14 (Y): -5.754 0.193 -0.005 -2.343 0.470 -0.737 RESID 15 (E): 0.333 -0.485 -0.094 1.611 -0.110 -0.179 RESID 16 (E): -0.868 -0.255 -0.021 1.450 -0.853 0.894 RESID 17 (F): 2.646 -0.225 -0.803 2.595 1.639 0.684 RESID 18 (L): -0.993 0.279 0.194 0.309 0.243 0.443 RESID 19 (K): -0.499 -0.016 0.853 -0.020 0.264 0.283 RESID 20 (A): 5.528 -0.109 0.562 1.524 -0.903 0.678 RESID 21 (L): -0.341 -0.650 -0.002 1.662 0.955 0.280 RESID 22 (A): -0.465 0.055 0.378 -0.280 -0.761 0.589 RESID 23 (L): -1.083 -0.081 -0.918 1.780 -1.119 -0.352 RESID 24 (P): ----- -0.001 0.218 0.436 0.037 ----- RESID 25 (E): -1.469 0.014 -0.381 0.178 0.316 -0.110 RESID 26 (D): -1.724 -0.037 -1.002 0.081 -0.367 0.535 RESID 27 (L): 1.166 0.120 -0.487 0.639 -0.030 -0.266 RESID 28 (I): 1.378 -0.301 -0.417 2.056 -0.241 -0.334 RESID 29 (K): -2.602 -0.228 1.036 0.938 -0.223 0.122 RESID 30 (M): -0.472 -0.021 -0.988 -0.460 -0.055 -0.016 RESID 31 (A): -2.216 0.170 ----- -1.857 0.681 -0.273 RESID 32 (R): 5.987 0.220 -0.312 3.127 0.659 -0.229 RESID 33 (D): -2.626 0.261 0.021 -0.341 -0.661 0.469 RESID 34 (I): -2.250 0.201 1.019 -1.217 1.464 -0.161 RESID 35 (K): 4.158 -0.102 -0.934 -1.698 0.078 0.955 RESID 36 (P): ----- -0.101 ----- 1.700 -1.068 ----- RESID 37 (I): ----- 0.622 0.460 1.014 1.317 ----- RESID 38 (V): -0.523 0.899 0.254 -0.957 2.160 0.416 RESID 39 (E): -0.592 0.740 1.281 -1.512 0.521 1.265 RESID 40 (I): 0.662 -0.131 2.615 2.695 -2.187 1.138 RESID 41 (Q): 0.999 -0.318 -0.036 1.459 -0.482 0.521 RESID 42 (Q): 3.635 -0.419 -0.289 0.885 -1.894 -0.496 RESID 43 (K): 9.603 -0.026 0.162 -0.231 0.649 0.179 RESID 44 (G): 5.306 ----- 0.075 1.276 ----- 0.749 RESID 45 (D): 2.526 -0.148 -0.457 -0.266 -0.921 0.489 RESID 46 (D): -0.652 -0.013 0.425 -0.413 -0.261 0.503 RESID 47 (F): 0.159 0.194 1.828 0.760 1.295 0.196 RESID 48 (V): -0.229 0.018 1.198 1.412 0.821 -0.432 RESID 49 (V): -1.877 0.573 0.342 -0.150 1.633 -0.035 RESID 50 (T): 4.144 0.136 0.272 0.554 0.108 0.404 RESID 51 (S): 0.947 0.546 -0.434 0.272 -0.262 0.773 RESID 52 (K): -1.215 0.876 -0.292 0.052 2.206 0.897 RESID 53 (T): 1.524 0.305 1.082 0.185 -1.201 0.636 RESID 54 (P): ----- -0.095 0.400 2.389 0.391 ----- RESID 55 (R): -5.312 -0.047 -0.516 -0.593 -0.319 0.276 RESID 56 (Q): -0.424 0.293 0.102 0.133 1.251 -0.866 RESID 57 (T): -0.726 0.486 -0.925 -0.550 1.983 0.221 RESID 58 (V): 0.440 -0.102 -0.291 1.716 1.357 0.238 RESID 59 (T): 6.989 0.162 -0.328 0.583 0.473 0.658 RESID 60 (N): -2.082 0.224 -0.418 0.375 2.913 -0.042 RESID 61 (S): -2.128 -0.162 -0.145 0.789 -0.580 0.144 RESID 62 (F): 1.163 0.108 -0.076 -0.410 -0.397 -0.550 RESID 63 (T): 3.738 0.530 1.011 -0.131 2.029 0.888 RESID 64 (L): -2.004 0.452 -0.423 -0.109 0.557 0.354 RESID 65 (G): -4.707 ----- -0.049 0.887 ----- 0.178 RESID 66 (K): 2.248 0.200 0.767 0.046 -1.825 -0.080 RESID 67 (E): 8.205 -0.435 -0.698 3.018 -0.235 0.330 RESID 68 (A): 1.951 0.209 0.638 0.124 -0.607 -0.153 RESID 69 (D): -2.969 0.110 -1.684 0.494 0.759 -0.302 RESID 70 (I): 5.372 -0.189 1.211 -2.001 -1.701 0.418 RESID 71 (T): 6.342 0.190 0.534 0.224 -0.344 1.012 RESID 72 (T): -3.741 -0.100 0.923 0.511 0.881 0.383 RESID 73 (M): -2.633 -0.215 -0.539 0.758 2.361 1.785 RESID 74 (D): -6.885 0.276 -1.412 -1.426 -2.196 0.888 RESID 75 (G): 1.473 ----- 1.306 1.345 ----- 0.118 RESID 76 (K): 0.149 -0.022 -0.608 0.665 0.165 0.405 RESID 77 (K): -5.596 1.002 0.149 -1.583 1.279 -0.510 RESID 78 (L): -2.039 0.143 0.693 -0.020 1.108 0.469 RESID 79 (K): 2.354 0.542 1.903 -0.641 2.936 0.084 RESID 80 (C): -7.001 -0.163 -0.473 -0.753 14.856 -0.418 RESID 81 (T): 0.537 -0.417 -0.777 2.188 -0.277 0.128 RESID 82 (V): 9.756 0.419 -0.218 -1.403 0.046 1.715 RESID 83 (H): 2.423 0.083 0.352 1.505 0.685 0.032 RESID 84 (L): -2.820 0.411 1.007 -0.739 1.434 0.382 RESID 85 (A): -1.222 0.034 0.113 -0.088 0.171 0.172 RESID 86 (N): ----- 0.052 0.071 0.211 -0.405 ----- RESID 87 (G): 2.299 ----- -0.048 0.150 ----- 0.018 RESID 88 (K): 0.978 0.166 1.027 0.328 -0.173 0.352 RESID 89 (L): -0.415 0.282 1.776 0.626 1.209 0.408 RESID 90 (V): -3.794 1.234 1.287 -0.898 3.288 0.266 RESID 91 (C): -6.286 0.517 -0.078 -1.793 15.508 0.261 RESID 92 (K): -0.109 0.376 -1.237 0.298 0.929 0.984 RESID 93 (S): -1.833 -0.103 -1.095 -1.706 2.535 -0.102 RESID 94 (E): -0.809 -0.188 0.632 1.011 -0.478 -0.113 RESID 95 (K): -3.662 0.265 1.075 0.283 2.305 0.396 RESID 96 (F): -4.630 1.191 -0.174 0.258 1.963 -0.402 RESID 97 (S): -0.244 0.464 -0.086 -0.415 0.313 0.213 RESID 98 (H): 2.698 0.071 1.221 1.652 3.380 -0.136 RESID 99 (E): -1.524 0.474 0.507 0.277 0.823 -0.615 RESID 101 (E): 0.362 0.409 ----- -0.469 2.063 0.599 RESID 102 (V): -2.400 0.419 -0.011 -0.154 1.957 0.214 RESID 103 (K): 0.720 -0.011 -0.201 0.119 -0.847 -0.000 RESID 104 (G): -0.324 ----- -0.341 0.484 ----- 0.231 RESID 105 (N): 1.202 0.002 ----- 0.329 -1.104 0.592 RESID 106 (E): 0.638 0.284 ----- 0.422 -0.957 -0.050 RESID 107 (M): -0.115 0.007 ----- -0.727 1.630 -0.401 RESID 108 (V): -0.606 0.882 ----- -0.058 3.807 0.610 RESID 109 (E): -0.159 -0.003 -0.948 0.057 1.571 0.189 RESID 110 (T): 0.935 0.112 1.432 0.512 -0.280 0.117 RESID 111 (I): 4.537 0.623 0.002 1.055 0.206 0.684 RESID 112 (T): 4.510 0.949 1.212 -0.348 0.746 1.327 RESID 113 (F): 1.127 0.312 -0.021 0.914 0.558 0.733 RESID 114 (G): 6.147 ----- 0.611 0.898 ----- -0.596 RESID 115 (G): -0.875 ----- 0.345 -0.029 ----- 0.405 RESID 116 (V): 2.120 -0.023 -0.421 1.819 0.567 0.315 RESID 117 (T): 0.058 0.777 0.318 -0.113 2.157 0.271 RESID 118 (L): 3.298 0.364 0.853 0.086 1.526 1.797 RESID 119 (I): -2.555 0.758 0.146 -1.411 1.065 -0.595 RESID 120 (R): -0.509 0.304 0.801 0.523 0.356 0.220 RESID 121 (R): 5.480 0.806 0.681 0.027 -1.417 0.760 RESID 122 (S): -1.646 0.132 -0.458 1.131 1.259 0.471 RESID 123 (K): -2.843 0.502 -0.626 -0.561 1.024 -0.654 RESID 124 (R): -0.107 -0.798 0.818 -0.559 -0.553 -0.696 DATA CS_STAT_INFO N RMS: 3.253 ppm Count: 115 Average Difference: -0.228 +/- 3.259 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 129 Average Difference: -0.174 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 113 Average Difference: -0.155 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 122 Average Difference: -0.278 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 2.415 ppm Count: 114 Average Difference: -0.776 +/- 2.297 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 115 Average Difference: -0.255 +/- 0.532 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.629 -0.169 RESID 2 (F): C 175.900 175.900 176.502 -0.602 RESID 2 (F): CA 61.170 61.170 60.010 1.160 RESID 2 (F): CB 40.690 40.690 39.800 0.890 RESID 3 (S): N 111.380 111.380 115.154 -3.774 RESID 3 (S): HA 4.420 4.420 4.638 -0.218 RESID 3 (S): C 174.700 174.700 174.758 -0.058 RESID 3 (S): CA 60.000 60.000 59.263 0.737 RESID 3 (S): CB 64.140 64.140 61.956 2.184 RESID 3 (S): H 7.968 7.968 7.950 0.018 RESID 4 (G): N 111.480 111.480 110.561 0.919 RESID 4 (G): C 171.800 171.800 171.296 0.504 RESID 4 (G): CA 44.150 44.150 45.286 -1.136 RESID 4 (G): H 9.080 9.080 7.973 1.107 RESID 5 (T): N 117.770 117.770 112.025 5.745 RESID 5 (T): HA 4.980 4.980 4.698 0.282 RESID 5 (T): C 173.190 173.190 173.090 0.100 RESID 5 (T): CA 62.930 62.930 60.570 2.360 RESID 5 (T): CB 69.310 69.310 69.865 -0.555 RESID 5 (T): H 8.270 8.270 7.683 0.587 RESID 6 (W): N 127.500 127.500 126.549 0.951 RESID 6 (W): HA 5.130 5.130 5.407 -0.277 RESID 6 (W): CA 55.300 55.300 55.447 -0.147 RESID 6 (W): CB 32.290 32.290 31.177 1.113 RESID 6 (W): H 9.560 9.560 8.739 0.821 RESID 7 (Q): HA 4.970 4.970 4.759 0.211 RESID 7 (Q): C 175.900 175.900 175.558 0.342 RESID 7 (Q): CA 54.720 54.720 54.798 -0.078 RESID 7 (Q): CB 32.400 32.400 30.423 1.977 RESID 8 (V): N 131.400 131.400 128.896 2.504 RESID 8 (V): HA 4.450 4.450 4.599 -0.149 RESID 8 (V): CA 63.500 63.500 63.134 0.366 RESID 8 (V): CB 32.300 32.300 32.632 -0.332 RESID 8 (V): H 8.270 8.270 8.197 0.073 RESID 9 (Y): N 123.300 123.300 122.683 0.617 RESID 9 (Y): HA 5.140 5.140 4.829 0.311 RESID 9 (Y): C 174.600 174.600 173.434 1.166 RESID 9 (Y): CA 56.600 56.600 56.525 0.075 RESID 9 (Y): CB 40.880 40.880 40.123 0.757 RESID 9 (Y): H 9.570 9.570 8.922 0.648 RESID 10 (A): N 125.800 125.800 130.144 -4.344 RESID 10 (A): HA 4.680 4.680 4.441 0.239 RESID 10 (A): C 175.200 175.200 175.785 -0.585 RESID 10 (A): CA 51.780 51.780 51.743 0.036 RESID 10 (A): CB 22.070 22.070 21.118 0.952 RESID 10 (A): H 7.330 7.330 8.193 -0.863 RESID 11 (Q): N 118.300 118.300 119.901 -1.601 RESID 11 (Q): HA 5.370 5.370 4.655 0.715 RESID 11 (Q): C 174.700 174.700 174.336 0.364 RESID 11 (Q): CA 54.460 54.460 55.070 -0.610 RESID 11 (Q): CB 32.870 32.870 28.976 3.894 RESID 11 (Q): H 8.700 8.700 8.520 0.180 RESID 12 (E): N 123.800 123.800 122.570 1.230 RESID 12 (E): HA 4.600 4.600 4.635 -0.035 RESID 12 (E): C 175.700 175.700 175.940 -0.240 RESID 12 (E): CA 55.300 55.300 55.036 0.264 RESID 12 (E): CB 31.760 31.760 30.490 1.270 RESID 12 (E): H 9.130 9.130 8.533 0.597 RESID 13 (N): N 117.550 117.550 120.701 -3.151 RESID 13 (N): HA 4.790 4.790 4.945 -0.155 RESID 13 (N): C 175.600 175.600 175.106 0.494 RESID 13 (N): CA 54.100 54.100 52.919 1.181 RESID 13 (N): CB 37.100 37.100 37.048 0.052 RESID 13 (N): H 9.130 9.130 8.815 0.315 RESID 14 (Y): N 118.280 118.280 123.843 -5.563 RESID 14 (Y): HA 4.360 4.360 4.170 0.190 RESID 14 (Y): C 176.500 176.500 176.557 -0.057 RESID 14 (Y): CA 60.590 60.590 62.786 -2.196 RESID 14 (Y): CB 39.450 39.450 39.042 0.408 RESID 14 (Y): H 7.900 7.900 8.481 -0.581 RESID 15 (E): N 118.600 118.600 118.347 0.253 RESID 15 (E): HA 3.550 3.550 4.057 -0.507 RESID 15 (E): C 178.500 178.500 178.545 -0.045 RESID 15 (E): CA 61.170 61.170 59.704 1.466 RESID 15 (E): CB 28.700 28.700 28.809 -0.109 RESID 15 (E): H 8.960 8.960 9.200 -0.240 RESID 16 (E): N 118.800 118.800 119.196 -0.396 RESID 16 (E): HA 3.880 3.880 4.095 -0.215 RESID 16 (E): C 178.600 178.600 178.545 0.055 RESID 16 (E): CA 60.300 60.300 58.541 1.759 RESID 16 (E): CB 28.600 28.600 29.272 -0.672 RESID 16 (E): H 9.090 9.090 8.494 0.596 RESID 17 (F): N 124.200 124.200 120.953 3.247 RESID 17 (F): HA 3.960 3.960 4.216 -0.256 RESID 17 (F): C 176.400 176.400 176.717 -0.317 RESID 17 (F): CA 62.350 62.350 59.513 2.837 RESID 17 (F): CB 40.380 40.380 38.876 1.504 RESID 17 (F): H 8.410 8.410 7.620 0.790 RESID 18 (L): N 116.400 116.400 118.421 -2.021 RESID 18 (L): HA 3.780 3.780 3.424 0.356 RESID 18 (L): C 178.800 178.800 178.763 0.037 RESID 18 (L): CA 58.240 58.240 57.733 0.507 RESID 18 (L): CB 41.220 41.220 41.096 0.124 RESID 18 (L): H 8.200 8.200 7.740 0.460 RESID 19 (K): N 116.590 116.590 116.844 -0.254 RESID 19 (K): HA 4.040 4.040 4.077 -0.037 RESID 19 (K): C 179.800 179.800 179.100 0.700 RESID 19 (K): CA 58.820 58.820 58.873 -0.053 RESID 19 (K): CB 32.150 32.150 31.928 0.222 RESID 19 (K): H 7.790 7.790 7.606 0.184 RESID 20 (A): N 126.110 126.110 120.772 5.338 RESID 20 (A): HA 4.160 4.160 4.238 -0.078 RESID 20 (A): C 178.600 178.600 178.084 0.516 RESID 20 (A): CA 55.300 55.300 53.734 1.566 RESID 20 (A): CB 17.700 17.700 18.825 -1.125 RESID 20 (A): H 7.990 7.990 7.590 0.400 RESID 21 (L): N 117.110 117.110 116.449 0.661 RESID 21 (L): HA 3.688 3.688 4.256 -0.568 RESID 21 (L): C 176.100 176.100 175.958 0.142 RESID 21 (L): CA 55.400 55.400 53.785 1.615 RESID 21 (L): CB 42.700 42.700 41.300 1.400 RESID 21 (L): H 7.380 7.380 7.016 0.364 RESID 22 (A): N 118.800 118.800 119.051 -0.251 RESID 22 (A): HA 3.985 3.985 3.941 0.044 RESID 22 (A): C 177.000 177.000 176.828 0.172 RESID 22 (A): CA 52.370 52.370 52.659 -0.289 RESID 22 (A): CB 15.960 15.960 16.762 -0.802 RESID 22 (A): H 7.920 7.920 7.275 0.645 RESID 23 (L): N 118.470 118.470 119.250 -0.780 RESID 23 (L): HA 4.425 4.425 4.428 -0.003 RESID 23 (L): C 174.500 174.500 174.933 -0.433 RESID 23 (L): CA 54.130 54.130 52.658 1.472 RESID 23 (L): CB 41.220 41.220 41.976 -0.756 RESID 23 (L): H 6.950 6.950 7.476 -0.526 RESID 24 (P): HA 4.475 4.475 4.580 -0.105 RESID 24 (P): C 177.500 177.500 177.303 0.197 RESID 24 (P): CA 62.940 62.940 62.164 0.776 RESID 24 (P): CB 32.600 32.600 32.635 -0.035 RESID 25 (E): N 122.500 122.500 124.261 -1.761 RESID 25 (E): HA 3.860 3.860 3.846 0.014 RESID 25 (E): C 177.900 177.900 177.743 0.157 RESID 25 (E): CA 60.100 60.100 60.151 -0.051 RESID 25 (E): CB 29.690 29.690 29.231 0.459 RESID 25 (E): H 8.840 8.840 8.987 -0.147 RESID 26 (D): N 117.110 117.110 116.577 0.533 RESID 26 (D): HA 4.360 4.360 4.360 -0.000 RESID 26 (D): C 177.900 177.900 178.369 -0.469 RESID 26 (D): CA 57.080 57.080 56.717 0.363 RESID 26 (D): CB 40.040 40.040 39.981 0.059 RESID 26 (D): H 8.920 8.920 8.746 0.174 RESID 27 (L): N 121.990 121.990 120.762 1.228 RESID 27 (L): HA 4.270 4.270 4.199 0.071 RESID 27 (L): C 178.070 178.070 178.513 -0.443 RESID 27 (L): CA 57.650 57.650 57.025 0.625 RESID 27 (L): CB 42.230 42.230 42.385 -0.155 RESID 27 (L): H 7.220 7.220 7.387 -0.167 RESID 28 (I): N 120.350 120.350 119.888 0.462 RESID 28 (I): HA 3.317 3.317 3.609 -0.292 RESID 28 (I): C 177.400 177.400 178.244 -0.844 RESID 28 (I): CA 67.040 67.040 65.554 1.486 RESID 28 (I): CB 37.110 37.110 37.466 -0.356 RESID 28 (I): H 7.900 7.900 8.430 -0.530 RESID 29 (K): N 117.110 117.110 118.036 -0.926 RESID 29 (K): HA 3.947 3.947 4.154 -0.207 RESID 29 (K): C 178.900 178.900 177.319 1.581 RESID 29 (K): CA 60.000 60.000 58.760 1.240 RESID 29 (K): CB 32.390 32.390 32.360 0.030 RESID 29 (K): H 7.850 7.850 7.707 0.143 RESID 30 (M): N 117.110 117.110 117.976 -0.866 RESID 30 (M): HA 4.320 4.320 4.441 -0.121 RESID 30 (M): C 177.500 177.500 178.093 -0.593 RESID 30 (M): CA 57.650 57.650 57.999 -0.349 RESID 30 (M): CB 32.970 32.970 33.623 -0.653 RESID 30 (M): H 7.450 7.450 7.574 -0.124 RESID 31 (A): N 120.480 120.480 121.926 -1.446 RESID 31 (A): HA 4.270 4.270 4.038 0.232 RESID 31 (A): CA 53.545 53.545 55.184 -1.639 RESID 31 (A): CB 19.290 19.290 18.583 0.707 RESID 31 (A): H 8.420 8.420 8.719 -0.299 RESID 32 (R): N 122.170 122.170 115.274 6.896 RESID 32 (R): HA 4.109 4.109 3.759 0.350 RESID 32 (R): C 176.500 176.500 177.081 -0.581 RESID 32 (R): CA 61.170 61.170 58.360 2.810 RESID 32 (R): CB 30.600 30.600 29.977 0.622 RESID 32 (R): H 7.770 7.770 7.540 0.230 RESID 33 (D): N 116.550 116.550 118.269 -1.719 RESID 33 (D): HA 4.920 4.920 4.680 0.240 RESID 33 (D): C 175.900 175.900 176.079 -0.179 RESID 33 (D): CA 54.130 54.130 54.020 0.110 RESID 33 (D): CB 41.760 41.760 42.960 -1.200 RESID 33 (D): H 8.330 8.330 7.920 0.410 RESID 34 (I): N 120.060 120.060 122.614 -2.554 RESID 34 (I): HA 4.120 4.120 3.887 0.233 RESID 34 (I): C 176.100 176.100 174.797 1.303 RESID 34 (I): CA 61.170 61.170 62.365 -1.195 RESID 34 (I): CB 37.860 37.860 36.780 1.080 RESID 34 (I): H 7.240 7.240 7.778 -0.538 RESID 35 (K): N 131.170 131.170 127.726 3.444 RESID 35 (K): HA 4.700 4.700 4.785 -0.085 RESID 35 (K): C 173.700 173.700 174.642 -0.942 RESID 35 (K): CA 52.970 52.970 54.329 -1.359 RESID 35 (K): CB 32.750 32.750 32.428 0.322 RESID 35 (K): H 8.980 8.980 8.007 0.973 RESID 36 (P): HA 4.510 4.510 4.733 -0.223 RESID 36 (P): CA 63.523 63.523 61.685 1.838 RESID 36 (P): CB 32.840 32.840 32.810 0.030 RESID 37 (I): HA 4.920 4.920 4.376 0.544 RESID 37 (I): C 175.500 175.500 175.142 0.358 RESID 37 (I): CA 60.588 60.588 59.341 1.247 RESID 37 (I): CB 40.630 40.630 40.737 -0.107 RESID 38 (V): N 129.000 129.000 129.333 -0.333 RESID 38 (V): HA 5.120 5.120 4.288 0.832 RESID 38 (V): C 175.100 175.100 175.126 -0.026 RESID 38 (V): CA 61.176 61.176 61.425 -0.249 RESID 38 (V): CB 34.850 34.850 31.790 3.060 RESID 38 (V): H 9.540 9.540 9.185 0.355 RESID 39 (E): N 128.350 128.350 129.266 -0.916 RESID 39 (E): HA 5.440 5.440 4.526 0.914 RESID 39 (E): C 176.000 176.000 174.550 1.450 RESID 39 (E): CA 54.720 54.720 56.532 -1.812 RESID 39 (E): CB 32.410 32.410 31.073 1.337 RESID 39 (E): H 9.590 9.590 8.299 1.291 RESID 40 (I): N 126.110 126.110 126.427 -0.317 RESID 40 (I): HA 5.050 5.050 5.040 0.010 RESID 40 (I): C 175.800 175.800 173.448 2.352 RESID 40 (I): CA 61.330 61.330 59.121 2.209 RESID 40 (I): CB 40.160 40.160 41.663 -1.503 RESID 40 (I): H 9.630 9.630 7.961 1.669 RESID 41 (Q): N 128.360 128.360 127.933 0.427 RESID 41 (Q): HA 4.720 4.720 4.759 -0.039 RESID 41 (Q): C 173.900 173.900 173.712 0.188 RESID 41 (Q): CA 54.940 54.940 54.042 0.898 RESID 41 (Q): CB 31.820 31.820 31.733 0.087 RESID 41 (Q): H 9.270 9.270 8.760 0.510 RESID 42 (Q): N 126.110 126.110 121.788 4.322 RESID 42 (Q): HA 4.380 4.380 4.483 -0.103 RESID 42 (Q): C 174.700 174.700 174.533 0.167 RESID 42 (Q): CA 54.150 54.150 54.132 0.018 RESID 42 (Q): CB 30.000 30.000 31.273 -1.273 RESID 42 (Q): H 8.250 8.250 8.469 -0.219 RESID 43 (K): N 130.610 130.610 126.834 3.776 RESID 43 (K): HA 4.460 4.460 4.555 -0.095 RESID 43 (K): C 176.030 176.030 176.288 -0.258 RESID 43 (K): CA 55.306 55.306 55.699 -0.393 RESID 43 (K): CB 33.270 33.270 33.161 0.109 RESID 43 (K): H 8.820 8.820 8.758 0.062 RESID 44 (G): N 117.110 117.110 115.896 1.214 RESID 44 (G): C 174.300 174.300 174.807 -0.507 RESID 44 (G): CA 47.480 47.480 46.945 0.535 RESID 44 (G): H 8.940 8.940 8.676 0.264 RESID 45 (D): N 127.799 127.799 123.415 4.384 RESID 45 (D): HA 4.870 4.870 4.889 -0.019 RESID 45 (D): C 174.700 174.700 175.845 -1.145 RESID 45 (D): CA 54.719 54.719 54.094 0.625 RESID 45 (D): CB 41.270 41.270 42.146 -0.876 RESID 45 (D): H 8.870 8.870 8.270 0.600 RESID 46 (D): N 120.480 120.480 121.338 -0.858 RESID 46 (D): HA 5.230 5.230 5.337 -0.107 RESID 46 (D): C 175.070 175.070 174.872 0.198 RESID 46 (D): CA 54.132 54.132 54.579 -0.447 RESID 46 (D): CB 41.570 41.570 42.156 -0.586 RESID 46 (D): H 8.060 8.060 7.645 0.415 RESID 47 (F): N 122.730 122.730 123.886 -1.156 RESID 47 (F): HA 5.090 5.090 5.046 0.044 RESID 47 (F): C 176.400 176.400 175.018 1.382 RESID 47 (F): CA 56.420 56.420 54.846 1.574 RESID 47 (F): CB 44.150 44.150 42.087 2.063 RESID 47 (F): H 9.296 9.296 9.165 0.131 RESID 48 (V): N 121.690 121.690 121.308 0.382 RESID 48 (V): HA 4.500 4.500 4.323 0.177 RESID 48 (V): C 175.700 175.700 174.689 1.011 RESID 48 (V): CA 62.930 62.930 61.814 1.116 RESID 48 (V): CB 34.670 34.670 33.109 1.561 RESID 48 (V): H 8.520 8.520 9.119 -0.599 RESID 49 (V): N 127.200 127.200 129.453 -2.253 RESID 49 (V): HA 5.250 5.250 4.588 0.662 RESID 49 (V): C 175.700 175.700 175.517 0.183 RESID 49 (V): CA 61.180 61.180 61.685 -0.505 RESID 49 (V): CB 34.660 34.660 32.738 1.922 RESID 49 (V): H 9.330 9.330 9.323 0.007 RESID 50 (T): N 128.500 128.500 124.457 4.043 RESID 50 (T): HA 5.430 5.430 5.082 0.348 RESID 50 (T): C 173.810 173.810 173.577 0.233 RESID 50 (T): CA 61.530 61.530 60.981 0.549 RESID 50 (T): CB 70.760 70.760 70.369 0.391 RESID 50 (T): H 9.730 9.730 9.374 0.356 RESID 51 (S): N 122.730 122.730 122.492 0.238 RESID 51 (S): HA 5.430 5.430 4.875 0.555 RESID 51 (S): C 173.800 173.800 173.692 0.108 RESID 51 (S): CA 57.060 57.060 56.794 0.266 RESID 51 (S): CB 64.550 64.550 64.032 0.518 RESID 51 (S): H 9.190 9.190 8.644 0.546 RESID 52 (K): N 125.550 125.550 128.232 -2.682 RESID 52 (K): HA 5.310 5.310 4.408 0.902 RESID 52 (K): C 175.900 175.900 176.278 -0.378 RESID 52 (K): CA 56.120 56.120 56.400 -0.280 RESID 52 (K): CB 36.130 36.130 33.485 2.645 RESID 52 (K): H 9.490 9.490 8.745 0.745 RESID 53 (T): N 115.980 115.980 115.608 0.372 RESID 53 (T): HA 5.024 5.024 4.765 0.259 RESID 53 (T): C 173.400 173.400 173.022 0.378 RESID 53 (T): CA 59.140 59.140 58.580 0.560 RESID 53 (T): CB 69.300 69.300 69.986 -0.685 RESID 53 (T): H 8.760 8.760 8.116 0.644 RESID 54 (P): HA 4.350 4.350 4.545 -0.195 RESID 54 (P): C 177.200 177.200 176.716 0.484 RESID 54 (P): CA 66.458 66.458 63.858 2.600 RESID 54 (P): CB 32.400 32.400 32.012 0.388 RESID 55 (R): N 111.480 111.480 118.019 -6.539 RESID 55 (R): HA 4.510 4.510 4.544 -0.034 RESID 55 (R): C 175.800 175.800 176.202 -0.402 RESID 55 (R): CA 55.893 55.893 56.608 -0.715 RESID 55 (R): CB 32.520 32.520 32.596 -0.076 RESID 55 (R): H 8.010 8.010 7.709 0.301 RESID 56 (Q): N 118.230 118.230 118.333 -0.103 RESID 56 (Q): HA 4.830 4.830 4.541 0.289 RESID 56 (Q): C 174.200 174.200 174.163 0.037 RESID 56 (Q): CA 55.610 55.610 55.556 0.054 RESID 56 (Q): CB 32.880 32.880 31.621 1.259 RESID 56 (Q): H 7.530 7.530 8.135 -0.605 RESID 57 (T): N 120.480 120.480 122.736 -2.256 RESID 57 (T): HA 5.330 5.330 4.741 0.589 RESID 57 (T): C 174.000 174.000 174.824 -0.824 RESID 57 (T): CA 61.760 61.760 63.431 -1.671 RESID 57 (T): CB 71.500 71.500 68.999 2.501 RESID 57 (T): H 8.610 8.610 8.397 0.213 RESID 58 (V): N 125.200 125.200 123.569 1.631 RESID 58 (V): HA 4.540 4.540 4.674 -0.134 RESID 58 (V): C 174.400 174.400 175.261 -0.861 RESID 58 (V): CA 61.170 61.170 59.627 1.543 RESID 58 (V): CB 35.560 35.560 33.864 1.696 RESID 58 (V): H 8.830 8.830 8.579 0.251 RESID 59 (T): N 125.500 125.500 115.023 10.477 RESID 59 (T): HA 5.260 5.260 5.181 0.079 RESID 59 (T): C 173.400 173.400 173.668 -0.268 RESID 59 (T): CA 61.980 61.980 61.079 0.901 RESID 59 (T): CB 71.150 71.150 71.348 -0.198 RESID 59 (T): H 8.870 8.870 8.189 0.681 RESID 60 (N): N 124.700 124.700 123.555 1.145 RESID 60 (N): HA 5.270 5.270 5.132 0.138 RESID 60 (N): C 173.300 173.300 173.808 -0.508 RESID 60 (N): CA 53.000 53.000 52.825 0.175 RESID 60 (N): CB 44.700 44.700 42.434 2.266 RESID 60 (N): H 9.180 9.180 9.147 0.033 RESID 61 (S): N 115.980 115.980 118.424 -2.444 RESID 61 (S): HA 5.430 5.430 5.389 0.041 RESID 61 (S): C 173.300 173.300 173.265 0.035 RESID 61 (S): CA 57.060 57.060 56.691 0.369 RESID 61 (S): CB 65.590 65.590 66.228 -0.638 RESID 61 (S): H 8.840 8.840 8.643 0.197 RESID 62 (F): N 117.670 117.670 116.622 1.048 RESID 62 (F): HA 5.020 5.020 4.841 0.179 RESID 62 (F): C 173.100 173.100 173.356 -0.256 RESID 62 (F): CA 56.590 56.590 56.797 -0.207 RESID 62 (F): CB 40.030 40.030 40.704 -0.674 RESID 62 (F): H 8.235 8.235 8.660 -0.425 RESID 63 (T): N 119.920 119.920 117.430 2.490 RESID 63 (T): HA 5.500 5.500 4.938 0.562 RESID 63 (T): C 175.600 175.600 174.610 0.990 RESID 63 (T): CA 61.170 61.170 61.813 -0.643 RESID 63 (T): CB 72.320 72.320 70.019 2.300 RESID 63 (T): H 9.650 9.650 8.795 0.855 RESID 64 (L): N 126.300 126.300 127.414 -1.114 RESID 64 (L): HA 4.430 4.430 3.884 0.546 RESID 64 (L): C 178.000 178.000 178.475 -0.475 RESID 64 (L): CA 56.100 56.100 56.146 -0.046 RESID 64 (L): CB 41.330 41.330 40.304 1.026 RESID 64 (L): H 9.280 9.280 8.920 0.360 RESID 65 (G): N 107.520 107.520 112.477 -4.957 RESID 65 (G): C 173.800 173.800 173.340 0.460 RESID 65 (G): CA 45.780 45.780 44.864 0.916 RESID 65 (G): H 9.110 9.110 8.999 0.111 RESID 66 (K): N 121.600 121.600 119.712 1.888 RESID 66 (K): HA 4.780 4.780 4.623 0.157 RESID 66 (K): C 175.600 175.600 175.368 0.232 RESID 66 (K): CA 54.100 54.100 54.664 -0.564 RESID 66 (K): CB 34.620 34.620 36.121 -1.501 RESID 66 (K): H 7.910 7.910 7.978 -0.068 RESID 67 (E): N 129.400 129.400 123.630 5.770 RESID 67 (E): HA 4.070 4.070 4.340 -0.270 RESID 67 (E): C 175.030 175.030 175.430 -0.400 RESID 67 (E): CA 59.220 59.220 56.510 2.710 RESID 67 (E): CB 30.400 30.400 29.999 0.401 RESID 67 (E): H 8.940 8.940 8.775 0.165 RESID 68 (A): N 130.940 130.940 130.287 0.653 RESID 68 (A): HA 4.900 4.900 4.687 0.213 RESID 68 (A): C 176.000 176.000 175.780 0.220 RESID 68 (A): CA 51.000 51.000 50.520 0.480 RESID 68 (A): CB 22.440 22.440 22.461 -0.021 RESID 68 (A): H 8.660 8.660 8.904 -0.244 RESID 69 (D): N 120.500 120.500 122.228 -1.728 RESID 69 (D): HA 5.000 5.000 4.693 0.307 RESID 69 (D): C 174.400 174.400 175.910 -1.510 RESID 69 (D): CA 54.670 54.670 53.391 1.279 RESID 69 (D): CB 41.930 41.930 40.255 1.675 RESID 69 (D): H 8.330 8.330 8.615 -0.285 RESID 70 (I): N 125.540 125.540 119.568 5.972 RESID 70 (I): HA 4.510 4.510 4.635 -0.125 RESID 70 (I): C 175.300 175.300 174.263 1.037 RESID 70 (I): CA 57.690 57.690 59.554 -1.864 RESID 70 (I): CB 40.040 40.040 40.830 -0.790 RESID 70 (I): H 8.850 8.850 8.730 0.120 RESID 71 (T): N 123.860 123.860 116.784 7.076 RESID 71 (T): HA 5.240 5.240 5.003 0.237 RESID 71 (T): C 174.600 174.600 173.713 0.887 RESID 71 (T): CA 61.610 61.610 60.943 0.667 RESID 71 (T): CB 70.370 70.370 70.981 -0.611 RESID 71 (T): H 9.460 9.460 9.263 0.197 RESID 72 (T): N 115.980 115.980 118.991 -3.011 RESID 72 (T): HA 4.550 4.550 4.603 -0.053 RESID 72 (T): C 177.300 177.300 176.202 1.098 RESID 72 (T): CA 60.550 60.550 60.489 0.061 RESID 72 (T): CB 70.710 70.710 69.831 0.879 RESID 72 (T): H 8.700 8.700 8.531 0.169 RESID 73 (M): N 119.830 119.830 120.411 -0.581 RESID 73 (M): HA 4.110 4.110 4.379 -0.269 RESID 73 (M): C 176.200 176.200 176.169 0.031 RESID 73 (M): CA 58.900 58.900 55.918 2.982 RESID 73 (M): CB 34.760 34.760 32.469 2.291 RESID 73 (M): H 10.360 10.360 8.585 1.775 RESID 74 (D): N 112.220 112.220 117.893 -5.673 RESID 74 (D): HA 4.800 4.800 4.498 0.302 RESID 74 (D): C 175.600 175.600 177.043 -1.443 RESID 74 (D): CA 52.630 52.630 54.340 -1.710 RESID 74 (D): CB 38.870 38.870 41.751 -2.881 RESID 74 (D): H 8.680 8.680 7.573 1.107 RESID 75 (G): N 108.040 108.040 106.443 1.597 RESID 75 (G): C 175.000 175.000 173.722 1.278 RESID 75 (G): CA 46.400 46.400 44.911 1.489 RESID 75 (G): H 7.600 7.600 7.508 0.092 RESID 76 (K): N 120.500 120.500 120.218 0.282 RESID 76 (K): HA 4.440 4.440 4.465 -0.025 RESID 76 (K): C 175.400 175.400 175.624 -0.224 RESID 76 (K): CA 55.240 55.240 55.201 0.039 RESID 76 (K): CB 33.500 33.500 34.002 -0.502 RESID 76 (K): H 8.260 8.260 7.946 0.314 RESID 77 (K): N 119.300 119.300 122.522 -3.222 RESID 77 (K): HA 5.370 5.370 4.809 0.561 RESID 77 (K): C 176.100 176.100 176.069 0.031 RESID 77 (K): CA 54.360 54.360 55.690 -1.330 RESID 77 (K): CB 32.840 32.840 33.128 -0.288 RESID 77 (K): H 8.130 8.130 8.411 -0.281 RESID 78 (L): N 123.860 123.860 126.154 -2.294 RESID 78 (L): HA 4.910 4.910 4.794 0.116 RESID 78 (L): C 175.600 175.600 175.675 -0.075 RESID 78 (L): CA 53.170 53.170 53.964 -0.794 RESID 78 (L): CB 45.780 45.780 45.419 0.361 RESID 78 (L): H 9.028 9.028 8.583 0.445 RESID 79 (K): N 119.280 119.280 121.619 -2.339 RESID 79 (K): HA 5.615 5.615 5.126 0.489 RESID 79 (K): C 176.600 176.600 175.413 1.187 RESID 79 (K): CA 55.000 55.000 55.249 -0.249 RESID 79 (K): CB 36.850 36.850 33.246 3.604 RESID 79 (K): H 8.240 8.240 8.340 -0.100 RESID 80 (C): N 115.980 115.980 124.686 -8.706 RESID 80 (C): HA 4.700 4.700 4.699 0.001 RESID 80 (C): C 173.500 173.500 174.406 -0.906 RESID 80 (C): CA 56.500 56.500 57.688 -1.188 RESID 80 (C): CB 45.700 45.700 29.891 15.809 RESID 80 (C): H 8.306 8.306 8.570 -0.264 RESID 81 (T): N 122.000 122.000 124.129 -2.129 RESID 81 (T): HA 4.303 4.303 4.669 -0.366 RESID 81 (T): C 173.100 173.100 174.157 -1.057 RESID 81 (T): CA 62.460 62.460 60.687 1.773 RESID 81 (T): CB 68.200 68.200 67.545 0.655 RESID 81 (T): H 8.840 8.840 8.803 0.037 RESID 82 (V): N 132.160 132.160 124.114 8.046 RESID 82 (V): HA 4.449 4.449 4.057 0.392 RESID 82 (V): C 175.100 175.100 175.403 -0.303 RESID 82 (V): CA 61.760 61.760 63.605 -1.845 RESID 82 (V): CB 31.200 31.200 30.885 0.315 RESID 82 (V): H 9.520 9.520 7.328 2.192 RESID 83 (H): N 123.860 123.860 122.088 1.772 RESID 83 (H): HA 5.009 5.009 4.853 0.156 RESID 83 (H): C 173.500 173.500 172.960 0.540 RESID 83 (H): CA 55.300 55.300 53.813 1.486 RESID 83 (H): CB 33.400 33.400 32.460 0.940 RESID 83 (H): H 8.740 8.740 8.427 0.313 RESID 84 (L): N 121.600 121.600 124.007 -2.407 RESID 84 (L): HA 5.420 5.420 4.798 0.622 RESID 84 (L): C 176.500 176.500 175.668 0.832 RESID 84 (L): CA 53.790 53.790 54.216 -0.426 RESID 84 (L): CB 44.740 44.740 42.965 1.775 RESID 84 (L): H 8.850 8.850 8.516 0.334 RESID 85 (A): N 128.800 128.800 128.574 0.226 RESID 85 (A): HA 4.750 4.750 4.464 0.286 RESID 85 (A): C 177.000 177.000 175.961 1.039 RESID 85 (A): CA 51.480 51.480 52.273 -0.793 RESID 85 (A): CB 20.910 20.910 20.556 0.354 RESID 85 (A): H 9.230 9.230 8.762 0.468 RESID 86 (N): HA 4.430 4.430 4.427 0.003 RESID 86 (N): C 175.400 175.400 175.498 -0.098 RESID 86 (N): CA 54.140 54.140 54.138 0.002 RESID 86 (N): CB 37.550 37.550 37.326 0.224 RESID 87 (G): N 103.430 103.430 102.249 1.181 RESID 87 (G): C 173.800 173.800 172.989 0.811 RESID 87 (G): CA 45.670 45.670 45.617 0.053 RESID 87 (G): H 8.620 8.620 8.734 -0.114 RESID 88 (K): N 120.490 120.490 119.083 1.407 RESID 88 (K): HA 5.120 5.120 5.089 0.031 RESID 88 (K): C 175.500 175.500 174.460 1.040 RESID 88 (K): CA 55.140 55.140 54.520 0.620 RESID 88 (K): CB 34.610 34.610 35.739 -1.129 RESID 88 (K): H 7.880 7.880 7.464 0.416 RESID 89 (L): N 124.420 124.420 126.776 -2.356 RESID 89 (L): HA 4.730 4.730 4.566 0.164 RESID 89 (L): C 176.700 176.700 174.986 1.714 RESID 89 (L): CA 54.500 54.500 53.705 0.795 RESID 89 (L): CB 44.150 44.150 42.880 1.270 RESID 89 (L): H 8.780 8.780 9.029 -0.249 RESID 90 (V): N 122.500 122.500 125.386 -2.886 RESID 90 (V): HA 5.420 5.420 4.139 1.281 RESID 90 (V): C 175.200 175.200 174.000 1.200 RESID 90 (V): CA 60.350 60.350 61.718 -1.368 RESID 90 (V): CB 35.930 35.930 32.802 3.128 RESID 90 (V): H 9.050 9.050 8.787 0.263 RESID 91 (C): N 123.100 123.100 128.963 -5.863 RESID 91 (C): HA 5.370 5.370 4.839 0.531 RESID 91 (C): C 172.700 172.700 173.127 -0.427 RESID 91 (C): CA 55.230 55.230 57.045 -1.815 RESID 91 (C): CB 42.970 42.970 27.155 15.815 RESID 91 (C): H 8.820 8.820 8.540 0.280 RESID 92 (K): N 128.900 128.900 127.024 1.876 RESID 92 (K): HA 5.000 5.000 4.784 0.216 RESID 92 (K): C 174.270 174.270 175.734 -1.464 RESID 92 (K): CA 55.360 55.360 55.381 -0.021 RESID 92 (K): CB 35.960 35.960 34.178 1.782 RESID 92 (K): H 9.450 9.450 8.378 1.072 RESID 93 (S): N 119.300 119.300 121.115 -1.815 RESID 93 (S): HA 4.710 4.710 4.803 -0.093 RESID 93 (S): C 174.200 174.200 175.132 -0.932 RESID 93 (S): CA 55.430 55.430 57.186 -1.756 RESID 93 (S): CB 66.460 66.460 65.013 1.447 RESID 93 (S): H 8.620 8.620 8.464 0.156 RESID 94 (E): N 119.900 119.900 120.345 -0.445 RESID 94 (E): HA 4.090 4.090 4.366 -0.276 RESID 94 (E): C 177.600 177.600 175.395 2.205 RESID 94 (E): CA 59.440 59.440 57.249 2.191 RESID 94 (E): CB 29.360 29.360 26.882 2.478 RESID 94 (E): H 8.670 8.670 8.717 -0.047 RESID 95 (K): N 113.500 113.500 117.249 -3.749 RESID 95 (K): HA 4.430 4.430 3.976 0.454 RESID 95 (K): C 175.980 175.980 174.917 1.063 RESID 95 (K): CA 56.180 56.180 56.649 -0.469 RESID 95 (K): CB 35.220 35.220 32.877 2.343 RESID 95 (K): H 8.300 8.300 7.704 0.596 RESID 96 (F): N 113.270 113.270 117.444 -4.174 RESID 96 (F): HA 5.860 5.860 4.809 1.051 RESID 96 (F): C 173.900 173.900 174.202 -0.302 RESID 96 (F): CA 55.890 55.890 55.627 0.263 RESID 96 (F): CB 43.560 43.560 41.130 2.430 RESID 96 (F): H 7.000 7.000 7.277 -0.277 RESID 97 (S): N 112.050 112.050 113.574 -1.524 RESID 97 (S): HA 5.220 5.220 4.818 0.402 RESID 97 (S): C 172.560 172.560 172.332 0.228 RESID 97 (S): CA 57.870 57.870 58.491 -0.621 RESID 97 (S): CB 65.990 65.990 64.924 1.065 RESID 97 (S): H 8.790 8.790 8.623 0.167 RESID 98 (H): N 126.300 126.300 125.288 1.012 RESID 98 (H): HA 5.190 5.190 5.166 0.024 RESID 98 (H): C 174.500 174.500 173.309 1.191 RESID 98 (H): CA 56.260 56.260 54.532 1.728 RESID 98 (H): CB 36.270 36.270 32.947 3.322 RESID 98 (H): H 9.190 9.190 9.165 0.025 RESID 99 (E): N 126.670 126.670 128.584 -1.914 RESID 99 (E): HA 5.390 5.390 4.830 0.560 RESID 99 (E): C 175.400 175.400 174.723 0.677 RESID 99 (E): CA 55.000 55.000 55.012 -0.012 RESID 99 (E): CB 34.000 34.000 32.810 1.190 RESID 99 (E): H 8.350 8.350 9.150 -0.800 RESID 101 (E): N 125.500 125.500 126.656 -1.156 RESID 101 (E): HA 5.160 5.160 4.757 0.403 RESID 101 (E): CA 54.090 54.090 54.891 -0.801 RESID 101 (E): CB 34.800 34.800 34.158 0.641 RESID 101 (E): H 8.900 8.900 8.337 0.563 RESID 102 (V): N 124.420 124.420 126.077 -1.657 RESID 102 (V): HA 4.630 4.630 4.106 0.524 RESID 102 (V): C 175.200 175.200 174.676 0.524 RESID 102 (V): CA 61.380 61.380 61.234 0.146 RESID 102 (V): CB 34.100 34.100 31.903 2.197 RESID 102 (V): H 8.790 8.790 8.322 0.468 RESID 103 (K): N 129.480 129.480 128.686 0.794 RESID 103 (K): HA 4.570 4.570 4.489 0.081 RESID 103 (K): C 176.500 176.500 176.909 -0.409 RESID 103 (K): CA 55.340 55.340 54.918 0.422 RESID 103 (K): CB 33.760 33.760 33.113 0.647 RESID 103 (K): H 8.950 8.950 8.854 0.096 RESID 104 (G): N 116.700 116.700 117.575 -0.875 RESID 104 (G): C 174.500 174.500 175.026 -0.526 RESID 104 (G): CA 47.680 47.680 46.765 0.915 RESID 104 (G): H 9.140 9.140 8.868 0.272 RESID 105 (N): N 125.540 125.540 123.834 1.706 RESID 105 (N): HA 5.000 5.000 5.185 -0.185 RESID 105 (N): CA 53.130 53.130 53.006 0.124 RESID 105 (N): CB 39.060 39.060 40.772 -1.712 RESID 105 (N): H 9.030 9.030 8.407 0.623 RESID 106 (E): N 120.480 120.480 120.733 -0.253 RESID 106 (E): HA 5.550 5.550 5.101 0.449 RESID 106 (E): CA 55.550 55.550 55.521 0.029 RESID 106 (E): CB 33.160 33.160 33.506 -0.346 RESID 106 (E): H 8.100 8.100 8.087 0.013 RESID 107 (M): N 124.080 124.080 124.903 -0.823 RESID 107 (M): HA 5.120 5.120 5.131 -0.011 RESID 107 (M): CA 53.700 53.700 53.889 -0.189 RESID 107 (M): CB 36.800 36.800 35.680 1.120 RESID 107 (M): H 8.930 8.930 9.087 -0.157 RESID 108 (V): N 126.820 126.820 121.989 4.831 RESID 108 (V): HA 5.250 5.250 4.648 0.602 RESID 108 (V): CA 61.340 61.340 59.361 1.979 RESID 108 (V): CB 34.900 34.900 31.916 2.983 RESID 108 (V): H 9.017 9.017 9.051 -0.034 RESID 109 (E): N 128.300 128.300 127.007 1.293 RESID 109 (E): HA 5.040 5.040 4.843 0.197 RESID 109 (E): C 174.410 174.410 175.315 -0.905 RESID 109 (E): CA 54.440 54.440 54.210 0.230 RESID 109 (E): CB 34.760 34.760 32.362 2.398 RESID 109 (E): H 9.100 9.100 8.195 0.905 RESID 110 (T): N 120.760 120.760 116.452 4.308 RESID 110 (T): HA 4.850 4.850 4.741 0.109 RESID 110 (T): C 174.900 174.900 172.870 2.030 RESID 110 (T): CA 61.980 61.980 62.294 -0.314 RESID 110 (T): CB 69.520 69.520 70.817 -1.297 RESID 110 (T): H 8.876 8.876 8.810 0.066 RESID 111 (I): N 131.030 131.030 126.067 4.963 RESID 111 (I): HA 5.240 5.240 4.719 0.521 RESID 111 (I): C 174.600 174.600 174.674 -0.074 RESID 111 (I): CA 60.310 60.310 59.187 1.123 RESID 111 (I): CB 41.220 41.220 41.108 0.112 RESID 111 (I): H 9.490 9.490 8.936 0.554 RESID 112 (T): N 122.800 122.800 118.675 4.125 RESID 112 (T): HA 5.960 5.960 5.124 0.836 RESID 112 (T): C 174.370 174.370 173.356 1.014 RESID 112 (T): CA 61.180 61.180 62.110 -0.930 RESID 112 (T): CB 71.250 71.250 70.518 0.732 RESID 112 (T): H 9.490 9.490 8.280 1.210 RESID 113 (F): N 124.980 124.980 124.462 0.518 RESID 113 (F): HA 4.820 4.820 4.331 0.489 RESID 113 (F): C 175.700 175.700 175.955 -0.255 RESID 113 (F): CA 58.800 58.800 56.943 1.857 RESID 113 (F): CB 43.480 43.480 42.242 1.238 RESID 113 (F): H 9.000 9.000 8.118 0.882 RESID 114 (G): N 116.550 116.550 110.645 5.905 RESID 114 (G): C 175.300 175.300 174.710 0.590 RESID 114 (G): CA 46.840 46.840 45.809 1.031 RESID 114 (G): H 8.410 8.410 8.985 -0.575 RESID 115 (G): N 105.640 105.640 106.569 -0.929 RESID 115 (G): C 174.200 174.200 173.887 0.313 RESID 115 (G): CA 44.890 44.890 44.970 -0.080 RESID 115 (G): H 8.560 8.560 8.225 0.335 RESID 116 (V): N 123.600 123.600 120.180 3.420 RESID 116 (V): HA 4.310 4.310 4.344 -0.034 RESID 116 (V): C 174.640 174.640 175.125 -0.485 RESID 116 (V): CA 62.250 62.250 60.545 1.705 RESID 116 (V): CB 34.170 34.170 33.894 0.276 RESID 116 (V): H 8.164 8.164 7.673 0.491 RESID 117 (T): N 123.270 123.270 122.699 0.571 RESID 117 (T): HA 5.250 5.250 4.551 0.699 RESID 117 (T): C 173.800 173.800 173.534 0.266 RESID 117 (T): CA 61.900 61.900 61.909 -0.009 RESID 117 (T): CB 70.450 70.450 69.092 1.358 RESID 117 (T): H 8.770 8.770 8.476 0.294 RESID 118 (L): N 132.800 132.800 130.205 2.595 RESID 118 (L): HA 4.880 4.880 4.468 0.412 RESID 118 (L): C 175.200 175.200 174.471 0.729 RESID 118 (L): CA 53.570 53.570 53.567 0.003 RESID 118 (L): CB 44.730 44.730 42.722 2.008 RESID 118 (L): H 9.700 9.700 8.240 1.460 RESID 119 (I): N 124.980 124.980 129.158 -4.178 RESID 119 (I): HA 5.240 5.240 4.268 0.972 RESID 119 (I): C 175.900 175.900 174.862 1.038 RESID 119 (I): CA 59.340 59.340 60.613 -1.273 RESID 119 (I): CB 39.550 39.550 38.212 1.338 RESID 119 (I): H 7.800 7.800 8.147 -0.347 RESID 120 (R): N 126.110 126.110 126.198 -0.088 RESID 120 (R): HA 5.040 5.040 5.017 0.023 RESID 120 (R): C 175.300 175.300 175.327 -0.027 RESID 120 (R): CA 54.990 54.990 53.277 1.713 RESID 120 (R): CB 34.760 34.760 32.998 1.762 RESID 120 (R): H 9.400 9.400 7.730 1.670 RESID 121 (R): N 126.600 126.600 119.146 7.454 RESID 121 (R): HA 5.350 5.350 4.576 0.774 RESID 121 (R): C 175.020 175.020 174.588 0.432 RESID 121 (R): CA 55.250 55.250 55.702 -0.452 RESID 121 (R): CB 31.830 31.830 32.988 -1.158 RESID 121 (R): H 9.110 9.110 8.509 0.601 RESID 122 (S): N 118.200 118.200 118.935 -0.735 RESID 122 (S): HA 5.730 5.730 5.710 0.020 RESID 122 (S): C 173.010 173.010 172.997 0.013 RESID 122 (S): CA 58.100 58.100 56.386 1.714 RESID 122 (S): CB 66.850 66.850 65.685 1.165 RESID 122 (S): H 9.290 9.290 9.243 0.047 RESID 123 (K): N 120.480 120.480 123.112 -2.632 RESID 123 (K): HA 5.780 5.780 5.142 0.638 RESID 123 (K): C 175.600 175.600 175.597 0.003 RESID 123 (K): CA 54.130 54.130 54.762 -0.632 RESID 123 (K): CB 36.330 36.330 35.918 0.412 RESID 123 (K): H 8.650 8.650 9.138 -0.488 RESID 124 (R): N 124.980 124.980 124.277 0.703 RESID 124 (R): HA 3.940 3.940 4.912 -0.972 RESID 124 (R): C 176.500 176.500 175.750 0.750 RESID 124 (R): CA 56.900 56.900 57.470 -0.570 RESID 124 (R): CB 30.380 30.380 31.030 -0.650 RESID 124 (R): H 8.200 8.200 8.944 -0.744 N HA C CA CB H RESID 3 (S): -3.774 -0.218 -0.058 0.737 2.184 0.018 RESID 4 (G): 0.919 ----- 0.504 -1.136 ----- 1.107 RESID 5 (T): 5.745 0.282 0.100 2.360 -0.555 0.587 RESID 6 (W): 0.951 -0.277 ----- -0.147 1.113 0.821 RESID 7 (Q): ----- 0.211 0.342 -0.078 1.977 ----- RESID 8 (V): 2.504 -0.149 ----- 0.366 -0.332 0.073 RESID 9 (Y): 0.617 0.311 1.166 0.075 0.757 0.648 RESID 10 (A): -4.344 0.239 -0.585 0.036 0.952 -0.863 RESID 11 (Q): -1.601 0.715 0.364 -0.610 3.894 0.180 RESID 12 (E): 1.230 -0.035 -0.240 0.264 1.270 0.597 RESID 13 (N): -3.151 -0.155 0.494 1.181 0.052 0.315 RESID 14 (Y): -5.563 0.190 -0.057 -2.196 0.408 -0.581 RESID 15 (E): 0.253 -0.507 -0.045 1.466 -0.109 -0.240 RESID 16 (E): -0.396 -0.215 0.055 1.759 -0.672 0.596 RESID 17 (F): 3.247 -0.256 -0.317 2.837 1.504 0.790 RESID 18 (L): -2.021 0.356 0.037 0.507 0.124 0.460 RESID 19 (K): -0.254 -0.037 0.700 -0.053 0.222 0.184 RESID 20 (A): 5.338 -0.078 0.516 1.566 -1.125 0.400 RESID 21 (L): 0.661 -0.568 0.142 1.615 1.400 0.364 RESID 22 (A): -0.251 0.044 0.172 -0.289 -0.802 0.645 RESID 23 (L): -0.780 -0.003 -0.433 1.472 -0.756 -0.526 RESID 24 (P): ----- -0.105 0.197 0.776 -0.035 ----- RESID 25 (E): -1.761 0.014 0.157 -0.051 0.459 -0.147 RESID 26 (D): 0.533 -0.000 -0.469 0.363 0.059 0.174 RESID 27 (L): 1.228 0.071 -0.443 0.625 -0.155 -0.167 RESID 28 (I): 0.462 -0.292 -0.844 1.486 -0.356 -0.530 RESID 29 (K): -0.926 -0.207 1.581 1.240 0.030 0.143 RESID 30 (M): -0.866 -0.121 -0.593 -0.349 -0.653 -0.124 RESID 31 (A): -1.446 0.232 ----- -1.639 0.707 -0.299 RESID 32 (R): 6.896 0.350 -0.581 2.810 0.622 0.230 RESID 33 (D): -1.719 0.240 -0.179 0.110 -1.200 0.410 RESID 34 (I): -2.554 0.233 1.303 -1.195 1.080 -0.538 RESID 35 (K): 3.444 -0.085 -0.942 -1.359 0.322 0.973 RESID 36 (P): ----- -0.223 ----- 1.838 0.030 ----- RESID 37 (I): ----- 0.544 0.358 1.247 -0.107 ----- RESID 38 (V): -0.333 0.832 -0.026 -0.249 3.060 0.355 RESID 39 (E): -0.916 0.914 1.450 -1.812 1.337 1.291 RESID 40 (I): -0.317 0.010 2.352 2.209 -1.503 1.669 RESID 41 (Q): 0.427 -0.039 0.188 0.898 0.087 0.510 RESID 42 (Q): 4.322 -0.103 0.167 0.018 -1.273 -0.219 RESID 43 (K): 3.776 -0.095 -0.258 -0.393 0.109 0.062 RESID 44 (G): 1.214 ----- -0.507 0.535 ----- 0.264 RESID 45 (D): 4.384 -0.019 -1.145 0.625 -0.876 0.600 RESID 46 (D): -0.858 -0.107 0.198 -0.447 -0.586 0.415 RESID 47 (F): -1.156 0.044 1.382 1.574 2.063 0.131 RESID 48 (V): 0.382 0.177 1.011 1.116 1.561 -0.599 RESID 49 (V): -2.253 0.662 0.183 -0.505 1.922 0.007 RESID 50 (T): 4.043 0.348 0.233 0.549 0.391 0.356 RESID 51 (S): 0.238 0.555 0.108 0.266 0.518 0.546 RESID 52 (K): -2.682 0.902 -0.378 -0.280 2.645 0.745 RESID 53 (T): 0.372 0.259 0.378 0.560 -0.685 0.644 RESID 54 (P): ----- -0.195 0.484 2.600 0.388 ----- RESID 55 (R): -6.539 -0.034 -0.402 -0.715 -0.076 0.301 RESID 56 (Q): -0.103 0.289 0.037 0.054 1.259 -0.605 RESID 57 (T): -2.256 0.589 -0.824 -1.671 2.501 0.213 RESID 58 (V): 1.631 -0.134 -0.861 1.543 1.696 0.251 RESID 59 (T): 10.477 0.079 -0.268 0.901 -0.198 0.681 RESID 60 (N): 1.145 0.138 -0.508 0.175 2.266 0.033 RESID 61 (S): -2.444 0.041 0.035 0.369 -0.638 0.197 RESID 62 (F): 1.048 0.179 -0.256 -0.207 -0.674 -0.425 RESID 63 (T): 2.490 0.562 0.990 -0.643 2.300 0.855 RESID 64 (L): -1.114 0.546 -0.475 -0.046 1.026 0.360 RESID 65 (G): -4.957 ----- 0.460 0.916 ----- 0.111 RESID 66 (K): 1.888 0.157 0.232 -0.564 -1.501 -0.068 RESID 67 (E): 5.770 -0.270 -0.400 2.710 0.401 0.165 RESID 68 (A): 0.653 0.213 0.220 0.480 -0.021 -0.244 RESID 69 (D): -1.728 0.307 -1.510 1.279 1.675 -0.285 RESID 70 (I): 5.972 -0.125 1.037 -1.864 -0.790 0.120 RESID 71 (T): 7.076 0.237 0.887 0.667 -0.611 0.197 RESID 72 (T): -3.011 -0.053 1.098 0.061 0.879 0.169 RESID 73 (M): -0.581 -0.269 0.031 2.982 2.291 1.775 RESID 74 (D): -5.673 0.302 -1.443 -1.710 -2.881 1.107 RESID 75 (G): 1.597 ----- 1.278 1.489 ----- 0.092 RESID 76 (K): 0.282 -0.025 -0.224 0.039 -0.502 0.314 RESID 77 (K): -3.222 0.561 0.031 -1.330 -0.288 -0.281 RESID 78 (L): -2.294 0.116 -0.075 -0.794 0.361 0.445 RESID 79 (K): -2.339 0.489 1.187 -0.249 3.604 -0.100 RESID 80 (C): -8.706 0.001 -0.906 -1.188 15.809 -0.264 RESID 81 (T): -2.129 -0.366 -1.057 1.773 0.655 0.037 RESID 82 (V): 8.046 0.392 -0.303 -1.845 0.315 2.192 RESID 83 (H): 1.772 0.156 0.540 1.486 0.940 0.313 RESID 84 (L): -2.407 0.622 0.832 -0.426 1.775 0.334 RESID 85 (A): 0.226 0.286 1.039 -0.793 0.354 0.468 RESID 86 (N): ----- 0.003 -0.098 0.002 0.224 ----- RESID 87 (G): 1.181 ----- 0.811 0.053 ----- -0.114 RESID 88 (K): 1.407 0.031 1.040 0.620 -1.129 0.416 RESID 89 (L): -2.356 0.164 1.714 0.795 1.270 -0.249 RESID 90 (V): -2.886 1.281 1.200 -1.368 3.128 0.263 RESID 91 (C): -5.863 0.531 -0.427 -1.815 15.815 0.280 RESID 92 (K): 1.876 0.216 -1.464 -0.021 1.782 1.072 RESID 93 (S): -1.815 -0.093 -0.932 -1.756 1.447 0.156 RESID 94 (E): -0.445 -0.276 2.205 2.191 2.478 -0.047 RESID 95 (K): -3.749 0.454 1.063 -0.469 2.343 0.596 RESID 96 (F): -4.174 1.051 -0.302 0.263 2.430 -0.277 RESID 97 (S): -1.524 0.402 0.228 -0.621 1.065 0.167 RESID 98 (H): 1.012 0.024 1.191 1.728 3.322 0.025 RESID 99 (E): -1.914 0.560 0.677 -0.012 1.190 -0.800 RESID 101 (E): -1.156 0.403 ----- -0.801 0.641 0.563 RESID 102 (V): -1.657 0.524 0.524 0.146 2.197 0.468 RESID 103 (K): 0.794 0.081 -0.409 0.422 0.647 0.096 RESID 104 (G): -0.875 ----- -0.526 0.915 ----- 0.272 RESID 105 (N): 1.706 -0.185 ----- 0.124 -1.712 0.623 RESID 106 (E): -0.253 0.449 ----- 0.029 -0.346 0.013 RESID 107 (M): -0.823 -0.011 ----- -0.189 1.120 -0.157 RESID 108 (V): 4.831 0.602 ----- 1.979 2.983 -0.034 RESID 109 (E): 1.293 0.197 -0.905 0.230 2.398 0.905 RESID 110 (T): 4.308 0.109 2.030 -0.314 -1.297 0.066 RESID 111 (I): 4.963 0.521 -0.074 1.123 0.112 0.554 RESID 112 (T): 4.125 0.836 1.014 -0.930 0.732 1.210 RESID 113 (F): 0.518 0.489 -0.255 1.857 1.238 0.882 RESID 114 (G): 5.905 ----- 0.590 1.031 ----- -0.575 RESID 115 (G): -0.929 ----- 0.313 -0.080 ----- 0.335 RESID 116 (V): 3.420 -0.034 -0.485 1.705 0.276 0.491 RESID 117 (T): 0.571 0.699 0.266 -0.009 1.358 0.294 RESID 118 (L): 2.595 0.412 0.729 0.003 2.008 1.460 RESID 119 (I): -4.178 0.972 1.038 -1.273 1.338 -0.347 RESID 120 (R): -0.088 0.023 -0.027 1.713 1.762 1.670 RESID 121 (R): 7.454 0.774 0.432 -0.452 -1.158 0.601 RESID 122 (S): -0.735 0.020 0.013 1.714 1.165 0.047 RESID 123 (K): -2.632 0.638 0.003 -0.632 0.412 -0.488 RESID 124 (R): 0.703 -0.972 0.750 -0.570 -0.650 -0.744 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 115 Average Difference: -0.213 +/- 3.239 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 129 Average Difference: -0.182 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.784 ppm Count: 113 Average Difference: -0.177 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 122 Average Difference: -0.297 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 2.529 ppm Count: 114 Average Difference: -0.920 +/- 2.366 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 115 Average Difference: -0.266 +/- 0.547 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.787 -0.327 RESID 2 (F): C 175.900 175.900 175.895 0.005 RESID 2 (F): CA 61.170 61.170 59.818 1.352 RESID 2 (F): CB 40.690 40.690 39.723 0.967 RESID 3 (S): N 111.380 111.380 114.778 -3.398 RESID 3 (S): HA 4.420 4.420 4.403 0.017 RESID 3 (S): C 174.700 174.700 174.705 -0.005 RESID 3 (S): CA 60.000 60.000 59.157 0.842 RESID 3 (S): CB 64.140 64.140 62.288 1.852 RESID 3 (S): H 7.968 7.968 8.059 -0.091 RESID 4 (G): N 111.480 111.480 112.432 -0.952 RESID 4 (G): C 171.800 171.800 171.598 0.202 RESID 4 (G): CA 44.150 44.150 45.458 -1.308 RESID 4 (G): H 9.080 9.080 8.477 0.603 RESID 5 (T): N 117.770 117.770 113.706 4.064 RESID 5 (T): HA 4.980 4.980 5.051 -0.071 RESID 5 (T): C 173.190 173.190 172.697 0.493 RESID 5 (T): CA 62.930 62.930 60.391 2.539 RESID 5 (T): CB 69.310 69.310 70.359 -1.049 RESID 5 (T): H 8.270 8.270 7.655 0.615 RESID 6 (W): N 127.500 127.500 125.199 2.301 RESID 6 (W): HA 5.130 5.130 5.420 -0.290 RESID 6 (W): CA 55.300 55.300 55.313 -0.013 RESID 6 (W): CB 32.290 32.290 31.808 0.482 RESID 6 (W): H 9.560 9.560 8.996 0.564 RESID 7 (Q): HA 4.970 4.970 4.789 0.181 RESID 7 (Q): C 175.900 175.900 175.068 0.832 RESID 7 (Q): CA 54.720 54.720 54.305 0.415 RESID 7 (Q): CB 32.400 32.400 31.073 1.327 RESID 8 (V): N 131.400 131.400 128.093 3.307 RESID 8 (V): HA 4.450 4.450 4.021 0.429 RESID 8 (V): CA 63.500 63.500 62.605 0.895 RESID 8 (V): CB 32.300 32.300 31.007 1.293 RESID 8 (V): H 8.270 8.270 8.563 -0.293 RESID 9 (Y): N 123.300 123.300 122.541 0.759 RESID 9 (Y): HA 5.140 5.140 4.813 0.327 RESID 9 (Y): C 174.600 174.600 174.433 0.167 RESID 9 (Y): CA 56.600 56.600 56.629 -0.029 RESID 9 (Y): CB 40.880 40.880 39.340 1.540 RESID 9 (Y): H 9.570 9.570 8.742 0.828 RESID 10 (A): N 125.800 125.800 120.917 4.883 RESID 10 (A): HA 4.680 4.680 4.845 -0.165 RESID 10 (A): C 175.200 175.200 174.924 0.276 RESID 10 (A): CA 51.780 51.780 51.468 0.312 RESID 10 (A): CB 22.070 22.070 21.804 0.266 RESID 10 (A): H 7.330 7.330 7.212 0.118 RESID 11 (Q): N 118.300 118.300 119.722 -1.422 RESID 11 (Q): HA 5.370 5.370 4.965 0.405 RESID 11 (Q): C 174.700 174.700 174.723 -0.023 RESID 11 (Q): CA 54.460 54.460 54.766 -0.306 RESID 11 (Q): CB 32.870 32.870 30.720 2.150 RESID 11 (Q): H 8.700 8.700 8.514 0.186 RESID 12 (E): N 123.800 123.800 126.280 -2.480 RESID 12 (E): HA 4.600 4.600 4.444 0.156 RESID 12 (E): C 175.700 175.700 176.995 -1.295 RESID 12 (E): CA 55.300 55.300 55.768 -0.468 RESID 12 (E): CB 31.760 31.760 31.021 0.739 RESID 12 (E): H 9.130 9.130 8.852 0.278 RESID 13 (N): N 117.550 117.550 118.224 -0.674 RESID 13 (N): HA 4.790 4.790 4.383 0.407 RESID 13 (N): C 175.600 175.600 176.179 -0.579 RESID 13 (N): CA 54.100 54.100 54.967 -0.867 RESID 13 (N): CB 37.100 37.100 36.922 0.178 RESID 13 (N): H 9.130 9.130 8.999 0.131 RESID 14 (Y): N 118.280 118.280 120.403 -2.123 RESID 14 (Y): HA 4.360 4.360 4.144 0.216 RESID 14 (Y): C 176.500 176.500 176.804 -0.304 RESID 14 (Y): CA 60.590 60.590 62.684 -2.094 RESID 14 (Y): CB 39.450 39.450 38.599 0.852 RESID 14 (Y): H 7.900 7.900 7.538 0.362 RESID 15 (E): N 118.600 118.600 116.846 1.754 RESID 15 (E): HA 3.550 3.550 3.973 -0.423 RESID 15 (E): C 178.500 178.500 178.692 -0.192 RESID 15 (E): CA 61.170 61.170 59.637 1.533 RESID 15 (E): CB 28.700 28.700 28.300 0.400 RESID 15 (E): H 8.960 8.960 9.230 -0.270 RESID 16 (E): N 118.800 118.800 118.966 -0.166 RESID 16 (E): HA 3.880 3.880 4.190 -0.310 RESID 16 (E): C 178.600 178.600 178.645 -0.045 RESID 16 (E): CA 60.300 60.300 58.637 1.663 RESID 16 (E): CB 28.600 28.600 29.263 -0.663 RESID 16 (E): H 9.090 9.090 8.523 0.567 RESID 17 (F): N 124.200 124.200 121.580 2.620 RESID 17 (F): HA 3.960 3.960 4.208 -0.248 RESID 17 (F): C 176.400 176.400 176.906 -0.506 RESID 17 (F): CA 62.350 62.350 59.561 2.789 RESID 17 (F): CB 40.380 40.380 38.883 1.497 RESID 17 (F): H 8.410 8.410 7.967 0.443 RESID 18 (L): N 116.400 116.400 118.053 -1.653 RESID 18 (L): HA 3.780 3.780 3.445 0.335 RESID 18 (L): C 178.800 178.800 178.618 0.182 RESID 18 (L): CA 58.240 58.240 57.896 0.344 RESID 18 (L): CB 41.220 41.220 41.062 0.158 RESID 18 (L): H 8.200 8.200 7.829 0.371 RESID 19 (K): N 116.590 116.590 117.874 -1.284 RESID 19 (K): HA 4.040 4.040 4.059 -0.019 RESID 19 (K): C 179.800 179.800 179.226 0.574 RESID 19 (K): CA 58.820 58.820 58.984 -0.164 RESID 19 (K): CB 32.150 32.150 32.041 0.109 RESID 19 (K): H 7.790 7.790 7.477 0.313 RESID 20 (A): N 126.110 126.110 121.207 4.903 RESID 20 (A): HA 4.160 4.160 4.257 -0.097 RESID 20 (A): C 178.600 178.600 178.386 0.214 RESID 20 (A): CA 55.300 55.300 54.021 1.279 RESID 20 (A): CB 17.700 17.700 18.605 -0.905 RESID 20 (A): H 7.990 7.990 7.176 0.814 RESID 21 (L): N 117.110 117.110 116.981 0.129 RESID 21 (L): HA 3.688 3.688 4.339 -0.651 RESID 21 (L): C 176.100 176.100 175.773 0.327 RESID 21 (L): CA 55.400 55.400 53.751 1.649 RESID 21 (L): CB 42.700 42.700 41.399 1.301 RESID 21 (L): H 7.380 7.380 7.132 0.248 RESID 22 (A): N 118.800 118.800 118.902 -0.102 RESID 22 (A): HA 3.985 3.985 3.943 0.042 RESID 22 (A): C 177.000 177.000 176.766 0.234 RESID 22 (A): CA 52.370 52.370 52.475 -0.105 RESID 22 (A): CB 15.960 15.960 16.848 -0.887 RESID 22 (A): H 7.920 7.920 7.247 0.673 RESID 23 (L): N 118.470 118.470 119.092 -0.622 RESID 23 (L): HA 4.425 4.425 4.381 0.044 RESID 23 (L): C 174.500 174.500 174.972 -0.472 RESID 23 (L): CA 54.130 54.130 52.547 1.583 RESID 23 (L): CB 41.220 41.220 41.959 -0.739 RESID 23 (L): H 6.950 6.950 7.411 -0.461 RESID 24 (P): HA 4.475 4.475 4.430 0.045 RESID 24 (P): C 177.500 177.500 177.342 0.158 RESID 24 (P): CA 62.940 62.940 63.061 -0.121 RESID 24 (P): CB 32.600 32.600 31.954 0.646 RESID 25 (E): N 122.500 122.500 123.715 -1.215 RESID 25 (E): HA 3.860 3.860 3.830 0.030 RESID 25 (E): C 177.900 177.900 178.165 -0.265 RESID 25 (E): CA 60.100 60.100 59.657 0.443 RESID 25 (E): CB 29.690 29.690 29.419 0.271 RESID 25 (E): H 8.840 8.840 8.813 0.027 RESID 26 (D): N 117.110 117.110 118.582 -1.472 RESID 26 (D): HA 4.360 4.360 4.480 -0.120 RESID 26 (D): C 177.900 177.900 178.397 -0.497 RESID 26 (D): CA 57.080 57.080 56.508 0.572 RESID 26 (D): CB 40.040 40.040 40.598 -0.558 RESID 26 (D): H 8.920 8.920 8.217 0.703 RESID 27 (L): N 121.990 121.990 121.748 0.242 RESID 27 (L): HA 4.270 4.270 4.175 0.095 RESID 27 (L): C 178.070 178.070 178.316 -0.246 RESID 27 (L): CA 57.650 57.650 56.872 0.778 RESID 27 (L): CB 42.230 42.230 42.255 -0.025 RESID 27 (L): H 7.220 7.220 7.702 -0.482 RESID 28 (I): N 120.350 120.350 118.561 1.789 RESID 28 (I): HA 3.317 3.317 3.711 -0.394 RESID 28 (I): C 177.400 177.400 178.287 -0.887 RESID 28 (I): CA 67.040 67.040 63.704 3.336 RESID 28 (I): CB 37.110 37.110 36.279 0.831 RESID 28 (I): H 7.900 7.900 7.764 0.136 RESID 29 (K): N 117.110 117.110 119.236 -2.126 RESID 29 (K): HA 3.947 3.947 4.178 -0.231 RESID 29 (K): C 178.900 178.900 178.288 0.612 RESID 29 (K): CA 60.000 60.000 58.880 1.120 RESID 29 (K): CB 32.390 32.390 32.509 -0.119 RESID 29 (K): H 7.850 7.850 7.648 0.202 RESID 30 (M): N 117.110 117.110 118.225 -1.115 RESID 30 (M): HA 4.320 4.320 4.368 -0.048 RESID 30 (M): C 177.500 177.500 178.579 -1.079 RESID 30 (M): CA 57.650 57.650 58.014 -0.364 RESID 30 (M): CB 32.970 32.970 33.059 -0.089 RESID 30 (M): H 7.450 7.450 7.409 0.041 RESID 31 (A): N 120.480 120.480 122.340 -1.860 RESID 31 (A): HA 4.270 4.270 4.122 0.148 RESID 31 (A): CA 53.545 53.545 55.004 -1.459 RESID 31 (A): CB 19.290 19.290 18.593 0.697 RESID 31 (A): H 8.420 8.420 8.798 -0.378 RESID 32 (R): N 122.170 122.170 114.918 7.252 RESID 32 (R): HA 4.109 4.109 4.019 0.090 RESID 32 (R): C 176.500 176.500 176.683 -0.183 RESID 32 (R): CA 61.170 61.170 58.266 2.904 RESID 32 (R): CB 30.600 30.600 29.918 0.683 RESID 32 (R): H 7.770 7.770 7.610 0.160 RESID 33 (D): N 116.550 116.550 117.623 -1.073 RESID 33 (D): HA 4.920 4.920 4.683 0.237 RESID 33 (D): C 175.900 175.900 176.235 -0.335 RESID 33 (D): CA 54.130 54.130 54.215 -0.085 RESID 33 (D): CB 41.760 41.760 43.085 -1.325 RESID 33 (D): H 8.330 8.330 7.858 0.472 RESID 34 (I): N 120.060 120.060 122.932 -2.872 RESID 34 (I): HA 4.120 4.120 3.881 0.239 RESID 34 (I): C 176.100 176.100 175.031 1.069 RESID 34 (I): CA 61.170 61.170 62.373 -1.203 RESID 34 (I): CB 37.860 37.860 36.942 0.918 RESID 34 (I): H 7.240 7.240 7.768 -0.528 RESID 35 (K): N 131.170 131.170 127.730 3.440 RESID 35 (K): HA 4.700 4.700 4.773 -0.073 RESID 35 (K): C 173.700 173.700 174.538 -0.838 RESID 35 (K): CA 52.970 52.970 54.292 -1.322 RESID 35 (K): CB 32.750 32.750 32.734 0.016 RESID 35 (K): H 8.980 8.980 8.073 0.907 RESID 36 (P): HA 4.510 4.510 4.527 -0.017 RESID 36 (P): CA 63.523 63.523 61.857 1.666 RESID 36 (P): CB 32.840 32.840 33.207 -0.367 RESID 37 (I): HA 4.920 4.920 4.363 0.557 RESID 37 (I): C 175.500 175.500 175.243 0.257 RESID 37 (I): CA 60.588 60.588 59.108 1.480 RESID 37 (I): CB 40.630 40.630 40.037 0.593 RESID 38 (V): N 129.000 129.000 129.224 -0.224 RESID 38 (V): HA 5.120 5.120 4.221 0.899 RESID 38 (V): C 175.100 175.100 174.937 0.163 RESID 38 (V): CA 61.176 61.176 61.971 -0.795 RESID 38 (V): CB 34.850 34.850 32.056 2.794 RESID 38 (V): H 9.540 9.540 9.139 0.401 RESID 39 (E): N 128.350 128.350 129.554 -1.204 RESID 39 (E): HA 5.440 5.440 4.595 0.845 RESID 39 (E): C 176.000 176.000 174.665 1.335 RESID 39 (E): CA 54.720 54.720 56.472 -1.752 RESID 39 (E): CB 32.410 32.410 30.933 1.477 RESID 39 (E): H 9.590 9.590 8.312 1.278 RESID 40 (I): N 126.110 126.110 127.079 -0.969 RESID 40 (I): HA 5.050 5.050 5.103 -0.053 RESID 40 (I): C 175.800 175.800 173.127 2.673 RESID 40 (I): CA 61.330 61.330 58.581 2.749 RESID 40 (I): CB 40.160 40.160 41.905 -1.745 RESID 40 (I): H 9.630 9.630 8.805 0.825 RESID 41 (Q): N 128.360 128.360 126.858 1.502 RESID 41 (Q): HA 4.720 4.720 4.807 -0.087 RESID 41 (Q): C 173.900 173.900 173.400 0.500 RESID 41 (Q): CA 54.940 54.940 53.907 1.033 RESID 41 (Q): CB 31.820 31.820 31.941 -0.121 RESID 41 (Q): H 9.270 9.270 8.733 0.537 RESID 42 (Q): N 126.110 126.110 122.533 3.577 RESID 42 (Q): HA 4.380 4.380 4.703 -0.323 RESID 42 (Q): C 174.700 174.700 175.332 -0.632 RESID 42 (Q): CA 54.150 54.150 54.014 0.136 RESID 42 (Q): CB 30.000 30.000 31.282 -1.282 RESID 42 (Q): H 8.250 8.250 8.334 -0.084 RESID 43 (K): N 130.610 130.610 119.281 11.329 RESID 43 (K): HA 4.460 4.460 4.470 -0.010 RESID 43 (K): C 176.030 176.030 175.618 0.412 RESID 43 (K): CA 55.306 55.306 55.703 -0.397 RESID 43 (K): CB 33.270 33.270 33.783 -0.513 RESID 43 (K): H 8.820 8.820 8.249 0.571 RESID 44 (G): N 117.110 117.110 109.033 8.077 RESID 44 (G): C 174.300 174.300 173.712 0.588 RESID 44 (G): CA 47.480 47.480 45.638 1.842 RESID 44 (G): H 8.940 8.940 8.560 0.380 RESID 45 (D): N 127.799 127.799 123.191 4.608 RESID 45 (D): HA 4.870 4.870 5.021 -0.151 RESID 45 (D): C 174.700 174.700 175.018 -0.318 RESID 45 (D): CA 54.719 54.719 54.738 -0.019 RESID 45 (D): CB 41.270 41.270 43.166 -1.896 RESID 45 (D): H 8.870 8.870 8.573 0.297 RESID 46 (D): N 120.480 120.480 122.318 -1.838 RESID 46 (D): HA 5.230 5.230 5.383 -0.153 RESID 46 (D): C 175.070 175.070 175.019 0.051 RESID 46 (D): CA 54.132 54.132 55.648 -1.516 RESID 46 (D): CB 41.570 41.570 41.750 -0.180 RESID 46 (D): H 8.060 8.060 8.104 -0.044 RESID 47 (F): N 122.730 122.730 122.070 0.660 RESID 47 (F): HA 5.090 5.090 4.749 0.341 RESID 47 (F): C 176.400 176.400 174.549 1.851 RESID 47 (F): CA 56.420 56.420 55.538 0.882 RESID 47 (F): CB 44.150 44.150 42.382 1.768 RESID 47 (F): H 9.296 9.296 9.077 0.219 RESID 48 (V): N 121.690 121.690 122.009 -0.319 RESID 48 (V): HA 4.500 4.500 4.413 0.087 RESID 48 (V): C 175.700 175.700 174.522 1.178 RESID 48 (V): CA 62.930 62.930 61.589 1.341 RESID 48 (V): CB 34.670 34.670 33.089 1.581 RESID 48 (V): H 8.520 8.520 8.830 -0.310 RESID 49 (V): N 127.200 127.200 129.551 -2.351 RESID 49 (V): HA 5.250 5.250 4.512 0.738 RESID 49 (V): C 175.700 175.700 175.440 0.260 RESID 49 (V): CA 61.180 61.180 62.084 -0.904 RESID 49 (V): CB 34.660 34.660 33.071 1.589 RESID 49 (V): H 9.330 9.330 9.326 0.004 RESID 50 (T): N 128.500 128.500 125.278 3.222 RESID 50 (T): HA 5.430 5.430 5.046 0.384 RESID 50 (T): C 173.810 173.810 173.412 0.398 RESID 50 (T): CA 61.530 61.530 61.255 0.275 RESID 50 (T): CB 70.760 70.760 69.799 0.961 RESID 50 (T): H 9.730 9.730 9.311 0.419 RESID 51 (S): N 122.730 122.730 123.263 -0.533 RESID 51 (S): HA 5.430 5.430 4.919 0.511 RESID 51 (S): C 173.800 173.800 173.654 0.146 RESID 51 (S): CA 57.060 57.060 56.956 0.104 RESID 51 (S): CB 64.550 64.550 63.916 0.634 RESID 51 (S): H 9.190 9.190 8.625 0.565 RESID 52 (K): N 125.550 125.550 127.551 -2.001 RESID 52 (K): HA 5.310 5.310 4.455 0.855 RESID 52 (K): C 175.900 175.900 176.275 -0.375 RESID 52 (K): CA 56.120 56.120 56.144 -0.024 RESID 52 (K): CB 36.130 36.130 33.758 2.372 RESID 52 (K): H 9.490 9.490 8.749 0.741 RESID 53 (T): N 115.980 115.980 113.981 1.999 RESID 53 (T): HA 5.024 5.024 4.836 0.188 RESID 53 (T): C 173.400 173.400 173.278 0.122 RESID 53 (T): CA 59.140 59.140 58.048 1.092 RESID 53 (T): CB 69.300 69.300 69.894 -0.594 RESID 53 (T): H 8.760 8.760 8.189 0.571 RESID 54 (P): HA 4.350 4.350 4.449 -0.099 RESID 54 (P): C 177.200 177.200 176.501 0.699 RESID 54 (P): CA 66.458 66.458 64.341 2.117 RESID 54 (P): CB 32.400 32.400 31.738 0.662 RESID 55 (R): N 111.480 111.480 116.391 -4.911 RESID 55 (R): HA 4.510 4.510 4.616 -0.106 RESID 55 (R): C 175.800 175.800 175.649 0.151 RESID 55 (R): CA 55.893 55.893 56.225 -0.332 RESID 55 (R): CB 32.520 32.520 32.934 -0.414 RESID 55 (R): H 8.010 8.010 7.598 0.412 RESID 56 (Q): N 118.230 118.230 118.971 -0.741 RESID 56 (Q): HA 4.830 4.830 4.534 0.296 RESID 56 (Q): C 174.200 174.200 174.243 -0.043 RESID 56 (Q): CA 55.610 55.610 55.417 0.193 RESID 56 (Q): CB 32.880 32.880 32.019 0.861 RESID 56 (Q): H 7.530 7.530 8.245 -0.715 RESID 57 (T): N 120.480 120.480 123.680 -3.200 RESID 57 (T): HA 5.330 5.330 4.871 0.459 RESID 57 (T): C 174.000 174.000 174.625 -0.625 RESID 57 (T): CA 61.760 61.760 62.676 -0.916 RESID 57 (T): CB 71.500 71.500 69.359 2.141 RESID 57 (T): H 8.610 8.610 8.520 0.090 RESID 58 (V): N 125.200 125.200 124.420 0.780 RESID 58 (V): HA 4.540 4.540 4.607 -0.067 RESID 58 (V): C 174.400 174.400 174.569 -0.169 RESID 58 (V): CA 61.170 61.170 59.627 1.543 RESID 58 (V): CB 35.560 35.560 34.072 1.488 RESID 58 (V): H 8.830 8.830 8.416 0.414 RESID 59 (T): N 125.500 125.500 118.410 7.090 RESID 59 (T): HA 5.260 5.260 5.140 0.120 RESID 59 (T): C 173.400 173.400 173.755 -0.355 RESID 59 (T): CA 61.980 61.980 61.443 0.537 RESID 59 (T): CB 71.150 71.150 70.945 0.205 RESID 59 (T): H 8.870 8.870 8.269 0.601 RESID 60 (N): N 124.700 124.700 126.044 -1.344 RESID 60 (N): HA 5.270 5.270 5.032 0.238 RESID 60 (N): C 173.300 173.300 173.574 -0.274 RESID 60 (N): CA 53.000 53.000 52.801 0.199 RESID 60 (N): CB 44.700 44.700 41.933 2.767 RESID 60 (N): H 9.180 9.180 9.249 -0.069 RESID 61 (S): N 115.980 115.980 119.344 -3.364 RESID 61 (S): HA 5.430 5.430 5.488 -0.058 RESID 61 (S): C 173.300 173.300 173.239 0.061 RESID 61 (S): CA 57.060 57.060 56.988 0.072 RESID 61 (S): CB 65.590 65.590 66.003 -0.413 RESID 61 (S): H 8.840 8.840 8.661 0.179 RESID 62 (F): N 117.670 117.670 118.502 -0.832 RESID 62 (F): HA 5.020 5.020 4.941 0.079 RESID 62 (F): C 173.100 173.100 173.205 -0.105 RESID 62 (F): CA 56.590 56.590 56.525 0.065 RESID 62 (F): CB 40.030 40.030 40.111 -0.081 RESID 62 (F): H 8.235 8.235 8.528 -0.293 RESID 63 (T): N 119.920 119.920 115.793 4.127 RESID 63 (T): HA 5.500 5.500 5.100 0.400 RESID 63 (T): C 175.600 175.600 174.432 1.168 RESID 63 (T): CA 61.170 61.170 61.293 -0.123 RESID 63 (T): CB 72.320 72.320 71.264 1.056 RESID 63 (T): H 9.650 9.650 8.663 0.987 RESID 64 (L): N 126.300 126.300 127.330 -1.030 RESID 64 (L): HA 4.430 4.430 3.868 0.562 RESID 64 (L): C 178.000 178.000 178.499 -0.499 RESID 64 (L): CA 56.100 56.100 56.349 -0.249 RESID 64 (L): CB 41.330 41.330 40.633 0.697 RESID 64 (L): H 9.280 9.280 9.022 0.258 RESID 65 (G): N 107.520 107.520 112.668 -5.148 RESID 65 (G): C 173.800 173.800 173.319 0.481 RESID 65 (G): CA 45.780 45.780 44.987 0.793 RESID 65 (G): H 9.110 9.110 9.218 -0.108 RESID 66 (K): N 121.600 121.600 121.131 0.469 RESID 66 (K): HA 4.780 4.780 4.568 0.212 RESID 66 (K): C 175.600 175.600 174.909 0.691 RESID 66 (K): CA 54.100 54.100 54.727 -0.627 RESID 66 (K): CB 34.620 34.620 35.338 -0.718 RESID 66 (K): H 7.910 7.910 7.892 0.018 RESID 67 (E): N 129.400 129.400 126.190 3.210 RESID 67 (E): HA 4.070 4.070 4.154 -0.084 RESID 67 (E): C 175.030 175.030 175.367 -0.337 RESID 67 (E): CA 59.220 59.220 56.545 2.675 RESID 67 (E): CB 30.400 30.400 30.115 0.285 RESID 67 (E): H 8.940 8.940 8.701 0.239 RESID 68 (A): N 130.940 130.940 129.895 1.045 RESID 68 (A): HA 4.900 4.900 4.680 0.220 RESID 68 (A): C 176.000 176.000 175.459 0.541 RESID 68 (A): CA 51.000 51.000 50.692 0.308 RESID 68 (A): CB 22.440 22.440 22.264 0.176 RESID 68 (A): H 8.660 8.660 8.063 0.597 RESID 69 (D): N 120.500 120.500 123.060 -2.560 RESID 69 (D): HA 5.000 5.000 4.946 0.054 RESID 69 (D): C 174.400 174.400 176.194 -1.794 RESID 69 (D): CA 54.670 54.670 54.436 0.234 RESID 69 (D): CB 41.930 41.930 41.249 0.681 RESID 69 (D): H 8.330 8.330 8.534 -0.204 RESID 70 (I): N 125.540 125.540 121.856 3.684 RESID 70 (I): HA 4.510 4.510 4.649 -0.139 RESID 70 (I): C 175.300 175.300 174.344 0.956 RESID 70 (I): CA 57.690 57.690 59.048 -1.358 RESID 70 (I): CB 40.040 40.040 40.790 -0.750 RESID 70 (I): H 8.850 8.850 9.075 -0.225 RESID 71 (T): N 123.860 123.860 117.669 6.191 RESID 71 (T): HA 5.240 5.240 5.039 0.201 RESID 71 (T): C 174.600 174.600 174.675 -0.075 RESID 71 (T): CA 61.610 61.610 61.803 -0.193 RESID 71 (T): CB 70.370 70.370 69.971 0.399 RESID 71 (T): H 9.460 9.460 8.579 0.881 RESID 72 (T): N 115.980 115.980 121.227 -5.247 RESID 72 (T): HA 4.550 4.550 4.430 0.120 RESID 72 (T): C 177.300 177.300 176.456 0.844 RESID 72 (T): CA 60.550 60.550 60.759 -0.209 RESID 72 (T): CB 70.710 70.710 70.497 0.213 RESID 72 (T): H 8.700 8.700 8.125 0.575 RESID 73 (M): N 119.830 119.830 125.812 -5.982 RESID 73 (M): HA 4.110 4.110 4.314 -0.204 RESID 73 (M): C 176.200 176.200 176.349 -0.149 RESID 73 (M): CA 58.900 58.900 57.834 1.065 RESID 73 (M): CB 34.760 34.760 32.600 2.160 RESID 73 (M): H 10.360 10.360 8.833 1.527 RESID 74 (D): N 112.220 112.220 117.040 -4.820 RESID 74 (D): HA 4.800 4.800 4.551 0.249 RESID 74 (D): C 175.600 175.600 177.157 -1.557 RESID 74 (D): CA 52.630 52.630 53.802 -1.172 RESID 74 (D): CB 38.870 38.870 40.907 -2.037 RESID 74 (D): H 8.680 8.680 7.690 0.990 RESID 75 (G): N 108.040 108.040 107.973 0.067 RESID 75 (G): C 175.000 175.000 173.822 1.178 RESID 75 (G): CA 46.400 46.400 44.996 1.404 RESID 75 (G): H 7.600 7.600 7.951 -0.351 RESID 76 (K): N 120.500 120.500 120.002 0.498 RESID 76 (K): HA 4.440 4.440 4.502 -0.062 RESID 76 (K): C 175.400 175.400 175.566 -0.166 RESID 76 (K): CA 55.240 55.240 54.927 0.313 RESID 76 (K): CB 33.500 33.500 34.918 -1.418 RESID 76 (K): H 8.260 8.260 7.616 0.644 RESID 77 (K): N 119.300 119.300 122.778 -3.478 RESID 77 (K): HA 5.370 5.370 4.666 0.704 RESID 77 (K): C 176.100 176.100 176.118 -0.018 RESID 77 (K): CA 54.360 54.360 55.126 -0.766 RESID 77 (K): CB 32.840 32.840 31.740 1.100 RESID 77 (K): H 8.130 8.130 8.397 -0.267 RESID 78 (L): N 123.860 123.860 125.281 -1.421 RESID 78 (L): HA 4.910 4.910 4.747 0.163 RESID 78 (L): C 175.600 175.600 175.257 0.343 RESID 78 (L): CA 53.170 53.170 53.709 -0.539 RESID 78 (L): CB 45.780 45.780 45.698 0.082 RESID 78 (L): H 9.028 9.028 8.433 0.595 RESID 79 (K): N 119.280 119.280 120.667 -1.387 RESID 79 (K): HA 5.615 5.615 5.026 0.589 RESID 79 (K): C 176.600 176.600 175.388 1.212 RESID 79 (K): CA 55.000 55.000 55.331 -0.331 RESID 79 (K): CB 36.850 36.850 33.718 3.132 RESID 79 (K): H 8.240 8.240 8.337 -0.097 RESID 80 (C): N 115.980 115.980 124.981 -9.001 RESID 80 (C): HA 4.700 4.700 4.699 0.000 RESID 80 (C): C 173.500 173.500 174.320 -0.820 RESID 80 (C): CA 56.500 56.500 58.249 -1.749 RESID 80 (C): CB 45.700 45.700 28.867 16.832 RESID 80 (C): H 8.306 8.306 8.601 -0.295 RESID 81 (T): N 122.000 122.000 126.548 -4.548 RESID 81 (T): HA 4.303 4.303 4.313 -0.010 RESID 81 (T): C 173.100 173.100 173.700 -0.600 RESID 81 (T): CA 62.460 62.460 62.119 0.341 RESID 81 (T): CB 68.200 68.200 67.804 0.396 RESID 81 (T): H 8.840 8.840 8.708 0.132 RESID 82 (V): N 132.160 132.160 126.788 5.372 RESID 82 (V): HA 4.449 4.449 4.546 -0.097 RESID 82 (V): C 175.100 175.100 175.167 -0.067 RESID 82 (V): CA 61.760 61.760 61.672 0.088 RESID 82 (V): CB 31.200 31.200 32.206 -1.006 RESID 82 (V): H 9.520 9.520 7.759 1.761 RESID 83 (H): N 123.860 123.860 120.438 3.422 RESID 83 (H): HA 5.009 5.009 4.728 0.281 RESID 83 (H): C 173.500 173.500 172.598 0.902 RESID 83 (H): CA 55.300 55.300 54.356 0.944 RESID 83 (H): CB 33.400 33.400 32.559 0.841 RESID 83 (H): H 8.740 8.740 8.803 -0.063 RESID 84 (L): N 121.600 121.600 125.050 -3.450 RESID 84 (L): HA 5.420 5.420 4.571 0.849 RESID 84 (L): C 176.500 176.500 175.543 0.957 RESID 84 (L): CA 53.790 53.790 54.266 -0.476 RESID 84 (L): CB 44.740 44.740 42.751 1.989 RESID 84 (L): H 8.850 8.850 8.463 0.387 RESID 85 (A): N 128.800 128.800 130.570 -1.770 RESID 85 (A): HA 4.750 4.750 4.633 0.117 RESID 85 (A): C 177.000 177.000 176.733 0.267 RESID 85 (A): CA 51.480 51.480 51.081 0.399 RESID 85 (A): CB 20.910 20.910 20.380 0.530 RESID 85 (A): H 9.230 9.230 8.912 0.318 RESID 86 (N): HA 4.430 4.430 4.412 0.018 RESID 86 (N): C 175.400 175.400 175.181 0.219 RESID 86 (N): CA 54.140 54.140 54.093 0.047 RESID 86 (N): CB 37.550 37.550 37.277 0.273 RESID 87 (G): N 103.430 103.430 102.248 1.182 RESID 87 (G): C 173.800 173.800 173.661 0.139 RESID 87 (G): CA 45.670 45.670 45.082 0.588 RESID 87 (G): H 8.620 8.620 8.316 0.304 RESID 88 (K): N 120.490 120.490 120.470 0.020 RESID 88 (K): HA 5.120 5.120 4.836 0.284 RESID 88 (K): C 175.500 175.500 174.919 0.581 RESID 88 (K): CA 55.140 55.140 54.753 0.387 RESID 88 (K): CB 34.610 34.610 34.433 0.177 RESID 88 (K): H 7.880 7.880 7.767 0.113 RESID 89 (L): N 124.420 124.420 127.061 -2.641 RESID 89 (L): HA 4.730 4.730 4.188 0.542 RESID 89 (L): C 176.700 176.700 174.953 1.747 RESID 89 (L): CA 54.500 54.500 54.695 -0.195 RESID 89 (L): CB 44.150 44.150 42.117 2.033 RESID 89 (L): H 8.780 8.780 8.497 0.283 RESID 90 (V): N 122.500 122.500 124.403 -1.903 RESID 90 (V): HA 5.420 5.420 4.319 1.101 RESID 90 (V): C 175.200 175.200 173.795 1.405 RESID 90 (V): CA 60.350 60.350 60.415 -0.065 RESID 90 (V): CB 35.930 35.930 34.504 1.426 RESID 90 (V): H 9.050 9.050 8.649 0.401 RESID 91 (C): N 123.100 123.100 127.484 -4.384 RESID 91 (C): HA 5.370 5.370 5.039 0.331 RESID 91 (C): C 172.700 172.700 173.321 -0.621 RESID 91 (C): CA 55.230 55.230 58.043 -2.813 RESID 91 (C): CB 42.970 42.970 28.655 14.315 RESID 91 (C): H 8.820 8.820 8.520 0.300 RESID 92 (K): N 128.900 128.900 128.782 0.118 RESID 92 (K): HA 5.000 5.000 4.661 0.339 RESID 92 (K): C 174.270 174.270 175.617 -1.347 RESID 92 (K): CA 55.360 55.360 55.258 0.102 RESID 92 (K): CB 35.960 35.960 34.665 1.295 RESID 92 (K): H 9.450 9.450 8.645 0.805 RESID 93 (S): N 119.300 119.300 121.594 -2.294 RESID 93 (S): HA 4.710 4.710 4.677 0.033 RESID 93 (S): C 174.200 174.200 175.042 -0.842 RESID 93 (S): CA 55.430 55.430 57.715 -2.285 RESID 93 (S): CB 66.460 66.460 64.028 2.432 RESID 93 (S): H 8.620 8.620 8.588 0.032 RESID 94 (E): N 119.900 119.900 120.485 -0.585 RESID 94 (E): HA 4.090 4.090 4.251 -0.161 RESID 94 (E): C 177.600 177.600 176.737 0.863 RESID 94 (E): CA 59.440 59.440 57.761 1.679 RESID 94 (E): CB 29.360 29.360 30.049 -0.689 RESID 94 (E): H 8.670 8.670 8.678 -0.008 RESID 95 (K): N 113.500 113.500 117.563 -4.063 RESID 95 (K): HA 4.430 4.430 4.150 0.280 RESID 95 (K): C 175.980 175.980 174.686 1.294 RESID 95 (K): CA 56.180 56.180 55.917 0.263 RESID 95 (K): CB 35.220 35.220 33.140 2.080 RESID 95 (K): H 8.300 8.300 7.956 0.344 RESID 96 (F): N 113.270 113.270 117.765 -4.495 RESID 96 (F): HA 5.860 5.860 4.697 1.163 RESID 96 (F): C 173.900 173.900 173.970 -0.070 RESID 96 (F): CA 55.890 55.890 55.666 0.224 RESID 96 (F): CB 43.560 43.560 41.696 1.864 RESID 96 (F): H 7.000 7.000 7.444 -0.444 RESID 97 (S): N 112.050 112.050 112.628 -0.578 RESID 97 (S): HA 5.220 5.220 4.807 0.413 RESID 97 (S): C 172.560 172.560 172.777 -0.217 RESID 97 (S): CA 57.870 57.870 58.012 -0.142 RESID 97 (S): CB 65.990 65.990 65.389 0.601 RESID 97 (S): H 8.790 8.790 8.810 -0.020 RESID 98 (H): N 126.300 126.300 123.625 2.675 RESID 98 (H): HA 5.190 5.190 4.969 0.221 RESID 98 (H): C 174.500 174.500 173.513 0.987 RESID 98 (H): CA 56.260 56.260 54.584 1.676 RESID 98 (H): CB 36.270 36.270 32.603 3.667 RESID 98 (H): H 9.190 9.190 9.046 0.144 RESID 99 (E): N 126.670 126.670 128.174 -1.504 RESID 99 (E): HA 5.390 5.390 4.789 0.601 RESID 99 (E): C 175.400 175.400 174.756 0.644 RESID 99 (E): CA 55.000 55.000 54.906 0.094 RESID 99 (E): CB 34.000 34.000 32.569 1.431 RESID 99 (E): H 8.350 8.350 8.827 -0.477 RESID 101 (E): N 125.500 125.500 124.538 0.962 RESID 101 (E): HA 5.160 5.160 4.726 0.434 RESID 101 (E): CA 54.090 54.090 54.505 -0.416 RESID 101 (E): CB 34.800 34.800 33.101 1.699 RESID 101 (E): H 8.900 8.900 9.008 -0.108 RESID 102 (V): N 124.420 124.420 126.213 -1.793 RESID 102 (V): HA 4.630 4.630 4.225 0.405 RESID 102 (V): C 175.200 175.200 176.062 -0.862 RESID 102 (V): CA 61.380 61.380 61.467 -0.087 RESID 102 (V): CB 34.100 34.100 32.212 1.888 RESID 102 (V): H 8.790 8.790 8.696 0.094 RESID 103 (K): N 129.480 129.480 129.284 0.196 RESID 103 (K): HA 4.570 4.570 4.473 0.097 RESID 103 (K): C 176.500 176.500 176.859 -0.359 RESID 103 (K): CA 55.340 55.340 55.139 0.201 RESID 103 (K): CB 33.760 33.760 32.118 1.641 RESID 103 (K): H 8.950 8.950 8.804 0.146 RESID 104 (G): N 116.700 116.700 114.250 2.450 RESID 104 (G): C 174.500 174.500 174.417 0.083 RESID 104 (G): CA 47.680 47.680 46.634 1.046 RESID 104 (G): H 9.140 9.140 8.382 0.758 RESID 105 (N): N 125.540 125.540 124.550 0.990 RESID 105 (N): HA 5.000 5.000 4.802 0.198 RESID 105 (N): CA 53.130 53.130 53.120 0.010 RESID 105 (N): CB 39.060 39.060 39.243 -0.183 RESID 105 (N): H 9.030 9.030 8.522 0.508 RESID 106 (E): N 120.480 120.480 118.958 1.522 RESID 106 (E): HA 5.550 5.550 4.870 0.680 RESID 106 (E): CA 55.550 55.550 55.350 0.200 RESID 106 (E): CB 33.160 33.160 33.640 -0.480 RESID 106 (E): H 8.100 8.100 7.621 0.479 RESID 107 (M): N 124.080 124.080 122.729 1.351 RESID 107 (M): HA 5.120 5.120 4.931 0.189 RESID 107 (M): CA 53.700 53.700 54.401 -0.701 RESID 107 (M): CB 36.800 36.800 35.632 1.168 RESID 107 (M): H 8.930 8.930 9.165 -0.235 RESID 108 (V): N 126.820 126.820 127.292 -0.472 RESID 108 (V): HA 5.250 5.250 4.686 0.564 RESID 108 (V): CA 61.340 61.340 59.725 1.615 RESID 108 (V): CB 34.900 34.900 34.122 0.778 RESID 108 (V): H 9.017 9.017 9.202 -0.185 RESID 109 (E): N 128.300 128.300 128.661 -0.361 RESID 109 (E): HA 5.040 5.040 5.305 -0.265 RESID 109 (E): C 174.410 174.410 174.898 -0.488 RESID 109 (E): CA 54.440 54.440 54.174 0.266 RESID 109 (E): CB 34.760 34.760 33.915 0.845 RESID 109 (E): H 9.100 9.100 8.647 0.453 RESID 110 (T): N 120.760 120.760 119.755 1.005 RESID 110 (T): HA 4.850 4.850 5.177 -0.327 RESID 110 (T): C 174.900 174.900 173.501 1.399 RESID 110 (T): CA 61.980 61.980 61.882 0.098 RESID 110 (T): CB 69.520 69.520 70.342 -0.822 RESID 110 (T): H 8.876 8.876 8.898 -0.022 RESID 111 (I): N 131.030 131.030 126.870 4.160 RESID 111 (I): HA 5.240 5.240 4.301 0.939 RESID 111 (I): C 174.600 174.600 174.565 0.035 RESID 111 (I): CA 60.310 60.310 59.666 0.644 RESID 111 (I): CB 41.220 41.220 40.376 0.844 RESID 111 (I): H 9.490 9.490 8.868 0.622 RESID 112 (T): N 122.800 122.800 119.919 2.881 RESID 112 (T): HA 5.960 5.960 5.131 0.829 RESID 112 (T): C 174.370 174.370 173.269 1.101 RESID 112 (T): CA 61.180 61.180 61.312 -0.132 RESID 112 (T): CB 71.250 71.250 70.311 0.939 RESID 112 (T): H 9.490 9.490 8.183 1.307 RESID 113 (F): N 124.980 124.980 124.768 0.212 RESID 113 (F): HA 4.820 4.820 4.585 0.235 RESID 113 (F): C 175.700 175.700 175.580 0.120 RESID 113 (F): CA 58.800 58.800 58.083 0.717 RESID 113 (F): CB 43.480 43.480 42.843 0.637 RESID 113 (F): H 9.000 9.000 8.259 0.741 RESID 114 (G): N 116.550 116.550 112.144 4.406 RESID 114 (G): C 175.300 175.300 174.686 0.614 RESID 114 (G): CA 46.840 46.840 45.724 1.116 RESID 114 (G): H 8.410 8.410 9.204 -0.794 RESID 115 (G): N 105.640 105.640 106.959 -1.319 RESID 115 (G): C 174.200 174.200 173.898 0.302 RESID 115 (G): CA 44.890 44.890 45.018 -0.128 RESID 115 (G): H 8.560 8.560 8.286 0.275 RESID 116 (V): N 123.600 123.600 121.436 2.164 RESID 116 (V): HA 4.310 4.310 4.364 -0.054 RESID 116 (V): C 174.640 174.640 174.759 -0.119 RESID 116 (V): CA 62.250 62.250 60.624 1.626 RESID 116 (V): CB 34.170 34.170 34.027 0.143 RESID 116 (V): H 8.164 8.164 7.530 0.634 RESID 117 (T): N 123.270 123.270 123.067 0.203 RESID 117 (T): HA 5.250 5.250 4.602 0.648 RESID 117 (T): C 173.800 173.800 173.585 0.215 RESID 117 (T): CA 61.900 61.900 61.422 0.478 RESID 117 (T): CB 70.450 70.450 68.953 1.497 RESID 117 (T): H 8.770 8.770 8.556 0.214 RESID 118 (L): N 132.800 132.800 130.106 2.694 RESID 118 (L): HA 4.880 4.880 4.697 0.183 RESID 118 (L): C 175.200 175.200 174.592 0.608 RESID 118 (L): CA 53.570 53.570 53.791 -0.221 RESID 118 (L): CB 44.730 44.730 42.430 2.300 RESID 118 (L): H 9.700 9.700 8.181 1.519 RESID 119 (I): N 124.980 124.980 128.784 -3.804 RESID 119 (I): HA 5.240 5.240 4.339 0.901 RESID 119 (I): C 175.900 175.900 174.453 1.447 RESID 119 (I): CA 59.340 59.340 60.529 -1.189 RESID 119 (I): CB 39.550 39.550 37.834 1.716 RESID 119 (I): H 7.800 7.800 8.178 -0.378 RESID 120 (R): N 126.110 126.110 126.845 -0.735 RESID 120 (R): HA 5.040 5.040 5.351 -0.311 RESID 120 (R): C 175.300 175.300 174.429 0.871 RESID 120 (R): CA 54.990 54.990 53.414 1.576 RESID 120 (R): CB 34.760 34.760 33.926 0.834 RESID 120 (R): H 9.400 9.400 8.777 0.623 RESID 121 (R): N 126.600 126.600 121.620 4.980 RESID 121 (R): HA 5.350 5.350 4.599 0.751 RESID 121 (R): C 175.020 175.020 174.120 0.900 RESID 121 (R): CA 55.250 55.250 55.435 -0.185 RESID 121 (R): CB 31.830 31.830 33.054 -1.224 RESID 121 (R): H 9.110 9.110 8.843 0.267 RESID 122 (S): N 118.200 118.200 118.354 -0.154 RESID 122 (S): HA 5.730 5.730 5.200 0.530 RESID 122 (S): C 173.010 173.010 172.932 0.078 RESID 122 (S): CA 58.100 58.100 55.792 2.308 RESID 122 (S): CB 66.850 66.850 65.432 1.418 RESID 122 (S): H 9.290 9.290 9.016 0.274 RESID 123 (K): N 120.480 120.480 120.957 -0.477 RESID 123 (K): HA 5.780 5.780 5.078 0.702 RESID 123 (K): C 175.600 175.600 175.496 0.104 RESID 123 (K): CA 54.130 54.130 55.053 -0.923 RESID 123 (K): CB 36.330 36.330 35.890 0.440 RESID 123 (K): H 8.650 8.650 8.564 0.086 RESID 124 (R): N 124.980 124.980 123.408 1.572 RESID 124 (R): HA 3.940 3.940 4.542 -0.602 RESID 124 (R): C 176.500 176.500 176.461 0.039 RESID 124 (R): CA 56.900 56.900 56.965 -0.065 RESID 124 (R): CB 30.380 30.380 30.754 -0.374 RESID 124 (R): H 8.200 8.200 8.824 -0.624 N HA C CA CB H RESID 3 (S): -3.398 0.017 -0.005 0.842 1.852 -0.091 RESID 4 (G): -0.952 ----- 0.202 -1.308 ----- 0.603 RESID 5 (T): 4.064 -0.071 0.493 2.539 -1.049 0.615 RESID 6 (W): 2.301 -0.290 ----- -0.013 0.482 0.564 RESID 7 (Q): ----- 0.181 0.832 0.415 1.327 ----- RESID 8 (V): 3.307 0.429 ----- 0.895 1.293 -0.293 RESID 9 (Y): 0.759 0.327 0.167 -0.029 1.540 0.828 RESID 10 (A): 4.883 -0.165 0.276 0.312 0.266 0.118 RESID 11 (Q): -1.422 0.405 -0.023 -0.306 2.150 0.186 RESID 12 (E): -2.480 0.156 -1.295 -0.468 0.739 0.278 RESID 13 (N): -0.674 0.407 -0.579 -0.867 0.178 0.131 RESID 14 (Y): -2.123 0.216 -0.304 -2.094 0.852 0.362 RESID 15 (E): 1.754 -0.423 -0.192 1.533 0.400 -0.270 RESID 16 (E): -0.166 -0.310 -0.045 1.663 -0.663 0.567 RESID 17 (F): 2.620 -0.248 -0.506 2.789 1.497 0.443 RESID 18 (L): -1.653 0.335 0.182 0.344 0.158 0.371 RESID 19 (K): -1.284 -0.019 0.574 -0.164 0.109 0.313 RESID 20 (A): 4.903 -0.097 0.214 1.279 -0.905 0.814 RESID 21 (L): 0.129 -0.651 0.327 1.649 1.301 0.248 RESID 22 (A): -0.102 0.042 0.234 -0.105 -0.887 0.673 RESID 23 (L): -0.622 0.044 -0.472 1.583 -0.739 -0.461 RESID 24 (P): ----- 0.045 0.158 -0.121 0.646 ----- RESID 25 (E): -1.215 0.030 -0.265 0.443 0.271 0.027 RESID 26 (D): -1.472 -0.120 -0.497 0.572 -0.558 0.703 RESID 27 (L): 0.242 0.095 -0.246 0.778 -0.025 -0.482 RESID 28 (I): 1.789 -0.394 -0.887 3.336 0.831 0.136 RESID 29 (K): -2.126 -0.231 0.612 1.120 -0.119 0.202 RESID 30 (M): -1.115 -0.048 -1.079 -0.364 -0.089 0.041 RESID 31 (A): -1.860 0.148 ----- -1.459 0.697 -0.378 RESID 32 (R): 7.252 0.090 -0.183 2.904 0.683 0.160 RESID 33 (D): -1.073 0.237 -0.335 -0.085 -1.325 0.472 RESID 34 (I): -2.872 0.239 1.069 -1.203 0.918 -0.528 RESID 35 (K): 3.440 -0.073 -0.838 -1.322 0.016 0.907 RESID 36 (P): ----- -0.017 ----- 1.666 -0.367 ----- RESID 37 (I): ----- 0.557 0.257 1.480 0.593 ----- RESID 38 (V): -0.224 0.899 0.163 -0.795 2.794 0.401 RESID 39 (E): -1.204 0.845 1.335 -1.752 1.477 1.278 RESID 40 (I): -0.969 -0.053 2.673 2.749 -1.745 0.825 RESID 41 (Q): 1.502 -0.087 0.500 1.033 -0.121 0.537 RESID 42 (Q): 3.577 -0.323 -0.632 0.136 -1.282 -0.084 RESID 43 (K): 11.329 -0.010 0.412 -0.397 -0.513 0.571 RESID 44 (G): 8.077 ----- 0.588 1.842 ----- 0.380 RESID 45 (D): 4.608 -0.151 -0.318 -0.019 -1.896 0.297 RESID 46 (D): -1.838 -0.153 0.051 -1.516 -0.180 -0.044 RESID 47 (F): 0.660 0.341 1.851 0.882 1.768 0.219 RESID 48 (V): -0.319 0.087 1.178 1.341 1.581 -0.310 RESID 49 (V): -2.351 0.738 0.260 -0.904 1.589 0.004 RESID 50 (T): 3.222 0.384 0.398 0.275 0.961 0.419 RESID 51 (S): -0.533 0.511 0.146 0.104 0.634 0.565 RESID 52 (K): -2.001 0.855 -0.375 -0.024 2.372 0.741 RESID 53 (T): 1.999 0.188 0.122 1.092 -0.594 0.571 RESID 54 (P): ----- -0.099 0.699 2.117 0.662 ----- RESID 55 (R): -4.911 -0.106 0.151 -0.332 -0.414 0.412 RESID 56 (Q): -0.741 0.296 -0.043 0.193 0.861 -0.715 RESID 57 (T): -3.200 0.459 -0.625 -0.916 2.141 0.090 RESID 58 (V): 0.780 -0.067 -0.169 1.543 1.488 0.414 RESID 59 (T): 7.090 0.120 -0.355 0.537 0.205 0.601 RESID 60 (N): -1.344 0.238 -0.274 0.199 2.767 -0.069 RESID 61 (S): -3.364 -0.058 0.061 0.072 -0.413 0.179 RESID 62 (F): -0.832 0.079 -0.105 0.065 -0.081 -0.293 RESID 63 (T): 4.127 0.400 1.168 -0.123 1.056 0.987 RESID 64 (L): -1.030 0.562 -0.499 -0.249 0.697 0.258 RESID 65 (G): -5.148 ----- 0.481 0.793 ----- -0.108 RESID 66 (K): 0.469 0.212 0.691 -0.627 -0.718 0.018 RESID 67 (E): 3.210 -0.084 -0.337 2.675 0.285 0.239 RESID 68 (A): 1.045 0.220 0.541 0.308 0.176 0.597 RESID 69 (D): -2.560 0.054 -1.794 0.234 0.681 -0.204 RESID 70 (I): 3.684 -0.139 0.956 -1.358 -0.750 -0.225 RESID 71 (T): 6.191 0.201 -0.075 -0.193 0.399 0.881 RESID 72 (T): -5.247 0.120 0.844 -0.209 0.213 0.575 RESID 73 (M): -5.982 -0.204 -0.149 1.065 2.160 1.527 RESID 74 (D): -4.820 0.249 -1.557 -1.172 -2.037 0.990 RESID 75 (G): 0.067 ----- 1.178 1.404 ----- -0.351 RESID 76 (K): 0.498 -0.062 -0.166 0.313 -1.418 0.644 RESID 77 (K): -3.478 0.704 -0.018 -0.766 1.100 -0.267 RESID 78 (L): -1.421 0.163 0.343 -0.539 0.082 0.595 RESID 79 (K): -1.387 0.589 1.212 -0.331 3.132 -0.097 RESID 80 (C): -9.001 0.000 -0.820 -1.749 16.832 -0.295 RESID 81 (T): -4.548 -0.010 -0.600 0.341 0.396 0.132 RESID 82 (V): 5.372 -0.097 -0.067 0.088 -1.006 1.761 RESID 83 (H): 3.422 0.281 0.902 0.944 0.841 -0.063 RESID 84 (L): -3.450 0.849 0.957 -0.476 1.989 0.387 RESID 85 (A): -1.770 0.117 0.267 0.399 0.530 0.318 RESID 86 (N): ----- 0.018 0.219 0.047 0.273 ----- RESID 87 (G): 1.182 ----- 0.139 0.588 ----- 0.304 RESID 88 (K): 0.020 0.284 0.581 0.387 0.177 0.113 RESID 89 (L): -2.641 0.542 1.747 -0.195 2.033 0.283 RESID 90 (V): -1.903 1.101 1.405 -0.065 1.426 0.401 RESID 91 (C): -4.384 0.331 -0.621 -2.813 14.315 0.300 RESID 92 (K): 0.118 0.339 -1.347 0.102 1.295 0.805 RESID 93 (S): -2.294 0.033 -0.842 -2.285 2.432 0.032 RESID 94 (E): -0.585 -0.161 0.863 1.679 -0.689 -0.008 RESID 95 (K): -4.063 0.280 1.294 0.263 2.080 0.344 RESID 96 (F): -4.495 1.163 -0.070 0.224 1.864 -0.444 RESID 97 (S): -0.578 0.413 -0.217 -0.142 0.601 -0.020 RESID 98 (H): 2.675 0.221 0.987 1.676 3.667 0.144 RESID 99 (E): -1.504 0.601 0.644 0.094 1.431 -0.477 RESID 101 (E): 0.962 0.434 ----- -0.416 1.699 -0.108 RESID 102 (V): -1.793 0.405 -0.862 -0.087 1.888 0.094 RESID 103 (K): 0.196 0.097 -0.359 0.201 1.641 0.146 RESID 104 (G): 2.450 ----- 0.083 1.046 ----- 0.758 RESID 105 (N): 0.990 0.198 ----- 0.010 -0.183 0.508 RESID 106 (E): 1.522 0.680 ----- 0.200 -0.480 0.479 RESID 107 (M): 1.351 0.189 ----- -0.701 1.168 -0.235 RESID 108 (V): -0.472 0.564 ----- 1.615 0.778 -0.185 RESID 109 (E): -0.361 -0.265 -0.488 0.266 0.845 0.453 RESID 110 (T): 1.005 -0.327 1.399 0.098 -0.822 -0.022 RESID 111 (I): 4.160 0.939 0.035 0.644 0.844 0.622 RESID 112 (T): 2.881 0.829 1.101 -0.132 0.939 1.307 RESID 113 (F): 0.212 0.235 0.120 0.717 0.637 0.741 RESID 114 (G): 4.406 ----- 0.614 1.116 ----- -0.794 RESID 115 (G): -1.319 ----- 0.302 -0.128 ----- 0.275 RESID 116 (V): 2.164 -0.054 -0.119 1.626 0.143 0.634 RESID 117 (T): 0.203 0.648 0.215 0.478 1.497 0.214 RESID 118 (L): 2.694 0.183 0.608 -0.221 2.300 1.519 RESID 119 (I): -3.804 0.901 1.447 -1.189 1.716 -0.378 RESID 120 (R): -0.735 -0.311 0.871 1.576 0.834 0.623 RESID 121 (R): 4.980 0.751 0.900 -0.185 -1.224 0.267 RESID 122 (S): -0.154 0.530 0.078 2.308 1.418 0.274 RESID 123 (K): -0.477 0.702 0.104 -0.923 0.440 0.086 RESID 124 (R): 1.572 -0.602 0.039 -0.065 -0.374 -0.624 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 115 Average Difference: -0.107 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 129 Average Difference: -0.192 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 113 Average Difference: -0.176 +/- 0.726 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 122 Average Difference: -0.289 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 2.419 ppm Count: 114 Average Difference: -0.863 +/- 2.270 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 115 Average Difference: -0.269 +/- 0.469 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.905 -0.445 RESID 2 (F): C 175.900 175.900 176.293 -0.393 RESID 2 (F): CA 61.170 61.170 59.037 2.133 RESID 2 (F): CB 40.690 40.690 39.679 1.011 RESID 3 (S): N 111.380 111.380 115.403 -4.023 RESID 3 (S): HA 4.420 4.420 4.231 0.189 RESID 3 (S): C 174.700 174.700 174.708 -0.008 RESID 3 (S): CA 60.000 60.000 59.592 0.408 RESID 3 (S): CB 64.140 64.140 62.607 1.533 RESID 3 (S): H 7.968 7.968 8.255 -0.287 RESID 4 (G): N 111.480 111.480 112.267 -0.787 RESID 4 (G): C 171.800 171.800 171.419 0.381 RESID 4 (G): CA 44.150 44.150 45.381 -1.231 RESID 4 (G): H 9.080 9.080 8.377 0.703 RESID 5 (T): N 117.770 117.770 113.482 4.288 RESID 5 (T): HA 4.980 4.980 5.095 -0.115 RESID 5 (T): C 173.190 173.190 172.862 0.328 RESID 5 (T): CA 62.930 62.930 60.429 2.501 RESID 5 (T): CB 69.310 69.310 70.786 -1.476 RESID 5 (T): H 8.270 8.270 7.651 0.619 RESID 6 (W): N 127.500 127.500 126.007 1.493 RESID 6 (W): HA 5.130 5.130 5.298 -0.168 RESID 6 (W): CA 55.300 55.300 55.623 -0.323 RESID 6 (W): CB 32.290 32.290 31.623 0.667 RESID 6 (W): H 9.560 9.560 9.074 0.486 RESID 7 (Q): HA 4.970 4.970 4.790 0.180 RESID 7 (Q): C 175.900 175.900 174.754 1.146 RESID 7 (Q): CA 54.720 54.720 54.630 0.090 RESID 7 (Q): CB 32.400 32.400 30.921 1.479 RESID 8 (V): N 131.400 131.400 128.823 2.577 RESID 8 (V): HA 4.450 4.450 4.535 -0.085 RESID 8 (V): CA 63.500 63.500 61.663 1.837 RESID 8 (V): CB 32.300 32.300 33.038 -0.738 RESID 8 (V): H 8.270 8.270 8.703 -0.433 RESID 9 (Y): N 123.300 123.300 123.067 0.233 RESID 9 (Y): HA 5.140 5.140 4.918 0.222 RESID 9 (Y): C 174.600 174.600 173.038 1.562 RESID 9 (Y): CA 56.600 56.600 56.012 0.588 RESID 9 (Y): CB 40.880 40.880 40.791 0.089 RESID 9 (Y): H 9.570 9.570 9.239 0.331 RESID 10 (A): N 125.800 125.800 127.039 -1.239 RESID 10 (A): HA 4.680 4.680 4.624 0.056 RESID 10 (A): C 175.200 175.200 175.409 -0.209 RESID 10 (A): CA 51.780 51.780 52.855 -1.075 RESID 10 (A): CB 22.070 22.070 20.996 1.074 RESID 10 (A): H 7.330 7.330 8.420 -1.090 RESID 11 (Q): N 118.300 118.300 119.550 -1.250 RESID 11 (Q): HA 5.370 5.370 4.670 0.700 RESID 11 (Q): C 174.700 174.700 175.673 -0.973 RESID 11 (Q): CA 54.460 54.460 55.443 -0.983 RESID 11 (Q): CB 32.870 32.870 28.771 4.099 RESID 11 (Q): H 8.700 8.700 8.631 0.069 RESID 12 (E): N 123.800 123.800 121.162 2.638 RESID 12 (E): HA 4.600 4.600 4.454 0.146 RESID 12 (E): C 175.700 175.700 177.104 -1.404 RESID 12 (E): CA 55.300 55.300 55.136 0.164 RESID 12 (E): CB 31.760 31.760 30.852 0.909 RESID 12 (E): H 9.130 9.130 8.272 0.858 RESID 13 (N): N 117.550 117.550 119.660 -2.110 RESID 13 (N): HA 4.790 4.790 4.682 0.108 RESID 13 (N): C 175.600 175.600 175.326 0.274 RESID 13 (N): CA 54.100 54.100 53.158 0.942 RESID 13 (N): CB 37.100 37.100 36.423 0.677 RESID 13 (N): H 9.130 9.130 8.891 0.239 RESID 14 (Y): N 118.280 118.280 123.302 -5.022 RESID 14 (Y): HA 4.360 4.360 4.156 0.204 RESID 14 (Y): C 176.500 176.500 176.731 -0.231 RESID 14 (Y): CA 60.590 60.590 62.780 -2.190 RESID 14 (Y): CB 39.450 39.450 39.210 0.240 RESID 14 (Y): H 7.900 7.900 8.451 -0.551 RESID 15 (E): N 118.600 118.600 118.066 0.534 RESID 15 (E): HA 3.550 3.550 4.051 -0.501 RESID 15 (E): C 178.500 178.500 178.527 -0.027 RESID 15 (E): CA 61.170 61.170 59.646 1.524 RESID 15 (E): CB 28.700 28.700 28.741 -0.041 RESID 15 (E): H 8.960 8.960 9.070 -0.110 RESID 16 (E): N 118.800 118.800 120.107 -1.307 RESID 16 (E): HA 3.880 3.880 4.099 -0.219 RESID 16 (E): C 178.600 178.600 178.536 0.064 RESID 16 (E): CA 60.300 60.300 58.665 1.635 RESID 16 (E): CB 28.600 28.600 29.613 -1.013 RESID 16 (E): H 9.090 9.090 8.293 0.797 RESID 17 (F): N 124.200 124.200 120.131 4.069 RESID 17 (F): HA 3.960 3.960 4.259 -0.299 RESID 17 (F): C 176.400 176.400 177.709 -1.309 RESID 17 (F): CA 62.350 62.350 59.493 2.857 RESID 17 (F): CB 40.380 40.380 38.873 1.506 RESID 17 (F): H 8.410 8.410 7.681 0.729 RESID 18 (L): N 116.400 116.400 119.709 -3.309 RESID 18 (L): HA 3.780 3.780 3.464 0.316 RESID 18 (L): C 178.800 178.800 178.450 0.350 RESID 18 (L): CA 58.240 58.240 57.748 0.492 RESID 18 (L): CB 41.220 41.220 41.039 0.181 RESID 18 (L): H 8.200 8.200 7.705 0.495 RESID 19 (K): N 116.590 116.590 117.167 -0.577 RESID 19 (K): HA 4.040 4.040 4.060 -0.020 RESID 19 (K): C 179.800 179.800 179.045 0.755 RESID 19 (K): CA 58.820 58.820 59.075 -0.255 RESID 19 (K): CB 32.150 32.150 32.026 0.124 RESID 19 (K): H 7.790 7.790 7.617 0.173 RESID 20 (A): N 126.110 126.110 120.542 5.568 RESID 20 (A): HA 4.160 4.160 4.302 -0.142 RESID 20 (A): C 178.600 178.600 178.026 0.574 RESID 20 (A): CA 55.300 55.300 53.580 1.720 RESID 20 (A): CB 17.700 17.700 18.723 -1.023 RESID 20 (A): H 7.990 7.990 7.587 0.403 RESID 21 (L): N 117.110 117.110 117.364 -0.254 RESID 21 (L): HA 3.688 3.688 4.411 -0.723 RESID 21 (L): C 176.100 176.100 176.080 0.020 RESID 21 (L): CA 55.400 55.400 53.681 1.719 RESID 21 (L): CB 42.700 42.700 41.909 0.791 RESID 21 (L): H 7.380 7.380 7.090 0.290 RESID 22 (A): N 118.800 118.800 119.590 -0.790 RESID 22 (A): HA 3.985 3.985 3.974 0.011 RESID 22 (A): C 177.000 177.000 176.756 0.244 RESID 22 (A): CA 52.370 52.370 52.584 -0.214 RESID 22 (A): CB 15.960 15.960 16.806 -0.846 RESID 22 (A): H 7.920 7.920 7.300 0.620 RESID 23 (L): N 118.470 118.470 119.561 -1.091 RESID 23 (L): HA 4.425 4.425 4.385 0.040 RESID 23 (L): C 174.500 174.500 174.772 -0.272 RESID 23 (L): CA 54.130 54.130 52.735 1.395 RESID 23 (L): CB 41.220 41.220 42.183 -0.963 RESID 23 (L): H 6.950 6.950 7.418 -0.468 RESID 24 (P): HA 4.475 4.475 4.510 -0.035 RESID 24 (P): C 177.500 177.500 177.592 -0.092 RESID 24 (P): CA 62.940 62.940 62.489 0.451 RESID 24 (P): CB 32.600 32.600 32.169 0.431 RESID 25 (E): N 122.500 122.500 122.985 -0.485 RESID 25 (E): HA 3.860 3.860 3.881 -0.021 RESID 25 (E): C 177.900 177.900 177.561 0.339 RESID 25 (E): CA 60.100 60.100 60.114 -0.014 RESID 25 (E): CB 29.690 29.690 29.189 0.501 RESID 25 (E): H 8.840 8.840 8.942 -0.102 RESID 26 (D): N 117.110 117.110 118.466 -1.356 RESID 26 (D): HA 4.360 4.360 4.417 -0.057 RESID 26 (D): C 177.900 177.900 178.794 -0.894 RESID 26 (D): CA 57.080 57.080 56.434 0.646 RESID 26 (D): CB 40.040 40.040 40.088 -0.048 RESID 26 (D): H 8.920 8.920 8.339 0.581 RESID 27 (L): N 121.990 121.990 121.704 0.286 RESID 27 (L): HA 4.270 4.270 4.107 0.163 RESID 27 (L): C 178.070 178.070 178.766 -0.696 RESID 27 (L): CA 57.650 57.650 57.304 0.346 RESID 27 (L): CB 42.230 42.230 42.135 0.095 RESID 27 (L): H 7.220 7.220 7.973 -0.753 RESID 28 (I): N 120.350 120.350 117.343 3.007 RESID 28 (I): HA 3.317 3.317 3.705 -0.388 RESID 28 (I): C 177.400 177.400 177.320 0.080 RESID 28 (I): CA 67.040 67.040 64.668 2.372 RESID 28 (I): CB 37.110 37.110 37.401 -0.291 RESID 28 (I): H 7.900 7.900 8.191 -0.291 RESID 29 (K): N 117.110 117.110 119.692 -2.582 RESID 29 (K): HA 3.947 3.947 4.259 -0.312 RESID 29 (K): C 178.900 178.900 177.314 1.586 RESID 29 (K): CA 60.000 60.000 58.522 1.478 RESID 29 (K): CB 32.390 32.390 33.251 -0.861 RESID 29 (K): H 7.850 7.850 7.881 -0.031 RESID 30 (M): N 117.110 117.110 118.474 -1.364 RESID 30 (M): HA 4.320 4.320 4.259 0.061 RESID 30 (M): C 177.500 177.500 178.528 -1.028 RESID 30 (M): CA 57.650 57.650 58.276 -0.626 RESID 30 (M): CB 32.970 32.970 33.005 -0.035 RESID 30 (M): H 7.450 7.450 7.485 -0.035 RESID 31 (A): N 120.480 120.480 121.681 -1.201 RESID 31 (A): HA 4.270 4.270 4.012 0.258 RESID 31 (A): CA 53.545 53.545 55.407 -1.862 RESID 31 (A): CB 19.290 19.290 18.515 0.775 RESID 31 (A): H 8.420 8.420 8.779 -0.359 RESID 32 (R): N 122.170 122.170 115.107 7.063 RESID 32 (R): HA 4.109 4.109 3.500 0.609 RESID 32 (R): C 176.500 176.500 176.330 0.170 RESID 32 (R): CA 61.170 61.170 58.192 2.978 RESID 32 (R): CB 30.600 30.600 29.573 1.027 RESID 32 (R): H 7.770 7.770 7.901 -0.131 RESID 33 (D): N 116.550 116.550 118.567 -2.017 RESID 33 (D): HA 4.920 4.920 4.597 0.323 RESID 33 (D): C 175.900 175.900 175.692 0.208 RESID 33 (D): CA 54.130 54.130 54.486 -0.356 RESID 33 (D): CB 41.760 41.760 43.457 -1.697 RESID 33 (D): H 8.330 8.330 7.806 0.524 RESID 34 (I): N 120.060 120.060 122.588 -2.528 RESID 34 (I): HA 4.120 4.120 3.864 0.256 RESID 34 (I): C 176.100 176.100 174.808 1.292 RESID 34 (I): CA 61.170 61.170 62.496 -1.326 RESID 34 (I): CB 37.860 37.860 36.568 1.292 RESID 34 (I): H 7.240 7.240 7.774 -0.534 RESID 35 (K): N 131.170 131.170 127.964 3.206 RESID 35 (K): HA 4.700 4.700 4.801 -0.102 RESID 35 (K): C 173.700 173.700 174.478 -0.778 RESID 35 (K): CA 52.970 52.970 53.996 -1.026 RESID 35 (K): CB 32.750 32.750 32.547 0.203 RESID 35 (K): H 8.980 8.980 8.176 0.804 RESID 36 (P): HA 4.510 4.510 4.450 0.060 RESID 36 (P): CA 63.523 63.523 62.250 1.273 RESID 36 (P): CB 32.840 32.840 32.596 0.244 RESID 37 (I): HA 4.920 4.920 4.270 0.650 RESID 37 (I): C 175.500 175.500 175.532 -0.032 RESID 37 (I): CA 60.588 60.588 60.696 -0.108 RESID 37 (I): CB 40.630 40.630 39.218 1.412 RESID 38 (V): N 129.000 129.000 130.061 -1.061 RESID 38 (V): HA 5.120 5.120 4.414 0.706 RESID 38 (V): C 175.100 175.100 175.187 -0.087 RESID 38 (V): CA 61.176 61.176 61.343 -0.167 RESID 38 (V): CB 34.850 34.850 31.692 3.158 RESID 38 (V): H 9.540 9.540 9.189 0.351 RESID 39 (E): N 128.350 128.350 129.135 -0.785 RESID 39 (E): HA 5.440 5.440 4.632 0.808 RESID 39 (E): C 176.000 176.000 174.798 1.202 RESID 39 (E): CA 54.720 54.720 56.677 -1.957 RESID 39 (E): CB 32.410 32.410 31.444 0.966 RESID 39 (E): H 9.590 9.590 8.318 1.272 RESID 40 (I): N 126.110 126.110 126.157 -0.047 RESID 40 (I): HA 5.050 5.050 5.350 -0.300 RESID 40 (I): C 175.800 175.800 173.546 2.254 RESID 40 (I): CA 61.330 61.330 58.813 2.517 RESID 40 (I): CB 40.160 40.160 42.295 -2.135 RESID 40 (I): H 9.630 9.630 8.586 1.044 RESID 41 (Q): N 128.360 128.360 127.985 0.375 RESID 41 (Q): HA 4.720 4.720 4.731 -0.011 RESID 41 (Q): C 173.900 173.900 173.495 0.405 RESID 41 (Q): CA 54.940 54.940 54.178 0.762 RESID 41 (Q): CB 31.820 31.820 31.481 0.339 RESID 41 (Q): H 9.270 9.270 8.480 0.790 RESID 42 (Q): N 126.110 126.110 124.563 1.547 RESID 42 (Q): HA 4.380 4.380 4.232 0.148 RESID 42 (Q): C 174.700 174.700 174.886 -0.186 RESID 42 (Q): CA 54.150 54.150 54.590 -0.440 RESID 42 (Q): CB 30.000 30.000 30.393 -0.393 RESID 42 (Q): H 8.250 8.250 8.520 -0.270 RESID 43 (K): N 130.610 130.610 129.194 1.416 RESID 43 (K): HA 4.460 4.460 4.524 -0.064 RESID 43 (K): C 176.030 176.030 176.217 -0.187 RESID 43 (K): CA 55.306 55.306 55.524 -0.218 RESID 43 (K): CB 33.270 33.270 33.525 -0.255 RESID 43 (K): H 8.820 8.820 8.841 -0.021 RESID 44 (G): N 117.110 117.110 116.059 1.051 RESID 44 (G): C 174.300 174.300 174.628 -0.328 RESID 44 (G): CA 47.480 47.480 46.982 0.498 RESID 44 (G): H 8.940 8.940 8.916 0.024 RESID 45 (D): N 127.799 127.799 124.948 2.851 RESID 45 (D): HA 4.870 4.870 5.043 -0.173 RESID 45 (D): C 174.700 174.700 175.125 -0.425 RESID 45 (D): CA 54.719 54.719 54.295 0.424 RESID 45 (D): CB 41.270 41.270 43.087 -1.817 RESID 45 (D): H 8.870 8.870 8.413 0.457 RESID 46 (D): N 120.480 120.480 122.005 -1.525 RESID 46 (D): HA 5.230 5.230 5.531 -0.301 RESID 46 (D): C 175.070 175.070 174.933 0.137 RESID 46 (D): CA 54.132 54.132 54.285 -0.152 RESID 46 (D): CB 41.570 41.570 42.055 -0.485 RESID 46 (D): H 8.060 8.060 7.978 0.082 RESID 47 (F): N 122.730 122.730 123.720 -0.990 RESID 47 (F): HA 5.090 5.090 5.499 -0.409 RESID 47 (F): C 176.400 176.400 175.296 1.104 RESID 47 (F): CA 56.420 56.420 54.561 1.859 RESID 47 (F): CB 44.150 44.150 42.444 1.706 RESID 47 (F): H 9.296 9.296 9.214 0.082 RESID 48 (V): N 121.690 121.690 121.432 0.258 RESID 48 (V): HA 4.500 4.500 4.315 0.185 RESID 48 (V): C 175.700 175.700 174.687 1.013 RESID 48 (V): CA 62.930 62.930 61.608 1.322 RESID 48 (V): CB 34.670 34.670 33.106 1.564 RESID 48 (V): H 8.520 8.520 8.888 -0.368 RESID 49 (V): N 127.200 127.200 130.198 -2.998 RESID 49 (V): HA 5.250 5.250 4.917 0.333 RESID 49 (V): C 175.700 175.700 175.575 0.125 RESID 49 (V): CA 61.180 61.180 61.229 -0.049 RESID 49 (V): CB 34.660 34.660 32.748 1.912 RESID 49 (V): H 9.330 9.330 9.252 0.078 RESID 50 (T): N 128.500 128.500 126.108 2.392 RESID 50 (T): HA 5.430 5.430 4.958 0.472 RESID 50 (T): C 173.810 173.810 173.832 -0.022 RESID 50 (T): CA 61.530 61.530 61.718 -0.188 RESID 50 (T): CB 70.760 70.760 69.669 1.091 RESID 50 (T): H 9.730 9.730 9.529 0.201 RESID 51 (S): N 122.730 122.730 123.738 -1.008 RESID 51 (S): HA 5.430 5.430 4.924 0.506 RESID 51 (S): C 173.800 173.800 173.718 0.082 RESID 51 (S): CA 57.060 57.060 56.791 0.269 RESID 51 (S): CB 64.550 64.550 63.868 0.682 RESID 51 (S): H 9.190 9.190 8.949 0.241 RESID 52 (K): N 125.550 125.550 128.008 -2.458 RESID 52 (K): HA 5.310 5.310 4.422 0.888 RESID 52 (K): C 175.900 175.900 176.347 -0.447 RESID 52 (K): CA 56.120 56.120 56.572 -0.452 RESID 52 (K): CB 36.130 36.130 33.457 2.673 RESID 52 (K): H 9.490 9.490 8.737 0.753 RESID 53 (T): N 115.980 115.980 115.479 0.501 RESID 53 (T): HA 5.024 5.024 4.728 0.296 RESID 53 (T): C 173.400 173.400 173.037 0.363 RESID 53 (T): CA 59.140 59.140 58.502 0.638 RESID 53 (T): CB 69.300 69.300 70.173 -0.873 RESID 53 (T): H 8.760 8.760 8.039 0.721 RESID 54 (P): HA 4.350 4.350 4.496 -0.146 RESID 54 (P): C 177.200 177.200 176.399 0.801 RESID 54 (P): CA 66.458 66.458 63.816 2.642 RESID 54 (P): CB 32.400 32.400 31.940 0.460 RESID 55 (R): N 111.480 111.480 116.621 -5.141 RESID 55 (R): HA 4.510 4.510 4.582 -0.072 RESID 55 (R): C 175.800 175.800 176.025 -0.225 RESID 55 (R): CA 55.893 55.893 56.296 -0.403 RESID 55 (R): CB 32.520 32.520 33.197 -0.677 RESID 55 (R): H 8.010 8.010 7.663 0.347 RESID 56 (Q): N 118.230 118.230 118.701 -0.471 RESID 56 (Q): HA 4.830 4.830 4.505 0.326 RESID 56 (Q): C 174.200 174.200 174.918 -0.718 RESID 56 (Q): CA 55.610 55.610 54.988 0.622 RESID 56 (Q): CB 32.880 32.880 31.928 0.952 RESID 56 (Q): H 7.530 7.530 8.302 -0.772 RESID 57 (T): N 120.480 120.480 122.772 -2.292 RESID 57 (T): HA 5.330 5.330 4.473 0.857 RESID 57 (T): C 174.000 174.000 174.721 -0.721 RESID 57 (T): CA 61.760 61.760 63.801 -2.042 RESID 57 (T): CB 71.500 71.500 69.075 2.425 RESID 57 (T): H 8.610 8.610 8.560 0.050 RESID 58 (V): N 125.200 125.200 122.393 2.807 RESID 58 (V): HA 4.540 4.540 4.616 -0.076 RESID 58 (V): C 174.400 174.400 174.788 -0.388 RESID 58 (V): CA 61.170 61.170 59.858 1.312 RESID 58 (V): CB 35.560 35.560 33.996 1.564 RESID 58 (V): H 8.830 8.830 8.644 0.186 RESID 59 (T): N 125.500 125.500 117.874 7.626 RESID 59 (T): HA 5.260 5.260 5.088 0.172 RESID 59 (T): C 173.400 173.400 173.627 -0.227 RESID 59 (T): CA 61.980 61.980 61.243 0.737 RESID 59 (T): CB 71.150 71.150 70.969 0.181 RESID 59 (T): H 8.870 8.870 8.338 0.532 RESID 60 (N): N 124.700 124.700 124.656 0.044 RESID 60 (N): HA 5.270 5.270 4.985 0.285 RESID 60 (N): C 173.300 173.300 173.612 -0.312 RESID 60 (N): CA 53.000 53.000 52.733 0.268 RESID 60 (N): CB 44.700 44.700 42.056 2.644 RESID 60 (N): H 9.180 9.180 9.199 -0.019 RESID 61 (S): N 115.980 115.980 119.441 -3.461 RESID 61 (S): HA 5.430 5.430 5.461 -0.031 RESID 61 (S): C 173.300 173.300 173.453 -0.153 RESID 61 (S): CA 57.060 57.060 56.795 0.265 RESID 61 (S): CB 65.590 65.590 65.615 -0.025 RESID 61 (S): H 8.840 8.840 8.671 0.169 RESID 62 (F): N 117.670 117.670 118.913 -1.243 RESID 62 (F): HA 5.020 5.020 4.867 0.153 RESID 62 (F): C 173.100 173.100 173.198 -0.098 RESID 62 (F): CA 56.590 56.590 56.451 0.139 RESID 62 (F): CB 40.030 40.030 40.794 -0.764 RESID 62 (F): H 8.235 8.235 8.614 -0.379 RESID 63 (T): N 119.920 119.920 115.386 4.534 RESID 63 (T): HA 5.500 5.500 5.173 0.327 RESID 63 (T): C 175.600 175.600 174.763 0.837 RESID 63 (T): CA 61.170 61.170 61.194 -0.024 RESID 63 (T): CB 72.320 72.320 71.289 1.031 RESID 63 (T): H 9.650 9.650 8.415 1.235 RESID 64 (L): N 126.300 126.300 126.905 -0.605 RESID 64 (L): HA 4.430 4.430 4.075 0.355 RESID 64 (L): C 178.000 178.000 178.599 -0.599 RESID 64 (L): CA 56.100 56.100 55.910 0.190 RESID 64 (L): CB 41.330 41.330 40.913 0.417 RESID 64 (L): H 9.280 9.280 9.117 0.163 RESID 65 (G): N 107.520 107.520 113.258 -5.738 RESID 65 (G): C 173.800 173.800 173.696 0.104 RESID 65 (G): CA 45.780 45.780 45.264 0.516 RESID 65 (G): H 9.110 9.110 8.691 0.419 RESID 66 (K): N 121.600 121.600 121.411 0.189 RESID 66 (K): HA 4.780 4.780 4.539 0.241 RESID 66 (K): C 175.600 175.600 175.038 0.562 RESID 66 (K): CA 54.100 54.100 54.784 -0.684 RESID 66 (K): CB 34.620 34.620 34.108 0.512 RESID 66 (K): H 7.910 7.910 7.688 0.222 RESID 67 (E): N 129.400 129.400 126.409 2.991 RESID 67 (E): HA 4.070 4.070 4.013 0.057 RESID 67 (E): C 175.030 175.030 175.587 -0.557 RESID 67 (E): CA 59.220 59.220 57.614 1.606 RESID 67 (E): CB 30.400 30.400 30.231 0.169 RESID 67 (E): H 8.940 8.940 8.696 0.244 RESID 68 (A): N 130.940 130.940 128.883 2.057 RESID 68 (A): HA 4.900 4.900 4.684 0.216 RESID 68 (A): C 176.000 176.000 175.241 0.759 RESID 68 (A): CA 51.000 51.000 51.050 -0.050 RESID 68 (A): CB 22.440 22.440 22.819 -0.379 RESID 68 (A): H 8.660 8.660 8.053 0.607 RESID 69 (D): N 120.500 120.500 122.346 -1.846 RESID 69 (D): HA 5.000 5.000 4.889 0.111 RESID 69 (D): C 174.400 174.400 176.231 -1.831 RESID 69 (D): CA 54.670 54.670 53.937 0.733 RESID 69 (D): CB 41.930 41.930 41.342 0.588 RESID 69 (D): H 8.330 8.330 8.581 -0.251 RESID 70 (I): N 125.540 125.540 122.112 3.428 RESID 70 (I): HA 4.510 4.510 4.702 -0.192 RESID 70 (I): C 175.300 175.300 174.370 0.930 RESID 70 (I): CA 57.690 57.690 59.547 -1.857 RESID 70 (I): CB 40.040 40.040 41.372 -1.332 RESID 70 (I): H 8.850 8.850 8.297 0.553 RESID 71 (T): N 123.860 123.860 117.904 5.956 RESID 71 (T): HA 5.240 5.240 4.955 0.285 RESID 71 (T): C 174.600 174.600 174.280 0.320 RESID 71 (T): CA 61.610 61.610 61.258 0.352 RESID 71 (T): CB 70.370 70.370 70.477 -0.107 RESID 71 (T): H 9.460 9.460 8.546 0.914 RESID 72 (T): N 115.980 115.980 120.060 -4.080 RESID 72 (T): HA 4.550 4.550 4.364 0.186 RESID 72 (T): C 177.300 177.300 176.534 0.766 RESID 72 (T): CA 60.550 60.550 61.221 -0.671 RESID 72 (T): CB 70.710 70.710 70.253 0.457 RESID 72 (T): H 8.700 8.700 8.293 0.407 RESID 73 (M): N 119.830 119.830 125.285 -5.455 RESID 73 (M): HA 4.110 4.110 4.295 -0.185 RESID 73 (M): C 176.200 176.200 175.916 0.284 RESID 73 (M): CA 58.900 58.900 57.620 1.280 RESID 73 (M): CB 34.760 34.760 32.574 2.186 RESID 73 (M): H 10.360 10.360 8.660 1.700 RESID 74 (D): N 112.220 112.220 117.446 -5.226 RESID 74 (D): HA 4.800 4.800 4.541 0.259 RESID 74 (D): C 175.600 175.600 176.913 -1.313 RESID 74 (D): CA 52.630 52.630 53.771 -1.141 RESID 74 (D): CB 38.870 38.870 40.513 -1.643 RESID 74 (D): H 8.680 8.680 7.645 1.035 RESID 75 (G): N 108.040 108.040 107.268 0.772 RESID 75 (G): C 175.000 175.000 173.913 1.087 RESID 75 (G): CA 46.400 46.400 45.153 1.248 RESID 75 (G): H 7.600 7.600 7.687 -0.087 RESID 76 (K): N 120.500 120.500 118.397 2.103 RESID 76 (K): HA 4.440 4.440 4.565 -0.125 RESID 76 (K): C 175.400 175.400 175.005 0.395 RESID 76 (K): CA 55.240 55.240 54.534 0.706 RESID 76 (K): CB 33.500 33.500 35.938 -2.438 RESID 76 (K): H 8.260 8.260 7.611 0.649 RESID 77 (K): N 119.300 119.300 123.168 -3.868 RESID 77 (K): HA 5.370 5.370 4.620 0.750 RESID 77 (K): C 176.100 176.100 176.074 0.026 RESID 77 (K): CA 54.360 54.360 55.438 -1.078 RESID 77 (K): CB 32.840 32.840 32.402 0.438 RESID 77 (K): H 8.130 8.130 8.449 -0.319 RESID 78 (L): N 123.860 123.860 125.132 -1.272 RESID 78 (L): HA 4.910 4.910 4.781 0.129 RESID 78 (L): C 175.600 175.600 174.851 0.749 RESID 78 (L): CA 53.170 53.170 53.661 -0.491 RESID 78 (L): CB 45.780 45.780 45.808 -0.028 RESID 78 (L): H 9.028 9.028 8.168 0.860 RESID 79 (K): N 119.280 119.280 119.899 -0.619 RESID 79 (K): HA 5.615 5.615 4.932 0.683 RESID 79 (K): C 176.600 176.600 175.505 1.095 RESID 79 (K): CA 55.000 55.000 55.190 -0.190 RESID 79 (K): CB 36.850 36.850 33.740 3.110 RESID 79 (K): H 8.240 8.240 8.311 -0.071 RESID 80 (C): N 115.980 115.980 126.800 -10.820 RESID 80 (C): HA 4.700 4.700 4.631 0.069 RESID 80 (C): C 173.500 173.500 175.155 -1.655 RESID 80 (C): CA 56.500 56.500 58.097 -1.597 RESID 80 (C): CB 45.700 45.700 26.412 19.288 RESID 80 (C): H 8.306 8.306 8.431 -0.125 RESID 81 (T): N 122.000 122.000 127.230 -5.230 RESID 81 (T): HA 4.303 4.303 4.399 -0.096 RESID 81 (T): C 173.100 173.100 173.484 -0.384 RESID 81 (T): CA 62.460 62.460 61.956 0.504 RESID 81 (T): CB 68.200 68.200 67.932 0.268 RESID 81 (T): H 8.840 8.840 8.577 0.263 RESID 82 (V): N 132.160 132.160 125.226 6.934 RESID 82 (V): HA 4.449 4.449 4.847 -0.398 RESID 82 (V): C 175.100 175.100 174.048 1.052 RESID 82 (V): CA 61.760 61.760 59.351 2.409 RESID 82 (V): CB 31.200 31.200 34.763 -3.563 RESID 82 (V): H 9.520 9.520 7.554 1.966 RESID 83 (H): N 123.860 123.860 120.860 3.000 RESID 83 (H): HA 5.009 5.009 4.808 0.201 RESID 83 (H): C 173.500 173.500 173.009 0.491 RESID 83 (H): CA 55.300 55.300 54.268 1.032 RESID 83 (H): CB 33.400 33.400 32.012 1.388 RESID 83 (H): H 8.740 8.740 7.781 0.959 RESID 84 (L): N 121.600 121.600 124.402 -2.802 RESID 84 (L): HA 5.420 5.420 5.063 0.357 RESID 84 (L): C 176.500 176.500 175.441 1.059 RESID 84 (L): CA 53.790 53.790 54.660 -0.869 RESID 84 (L): CB 44.740 44.740 42.866 1.874 RESID 84 (L): H 8.850 8.850 8.587 0.263 RESID 85 (A): N 128.800 128.800 130.952 -2.152 RESID 85 (A): HA 4.750 4.750 4.702 0.048 RESID 85 (A): C 177.000 177.000 176.712 0.288 RESID 85 (A): CA 51.480 51.480 51.253 0.227 RESID 85 (A): CB 20.910 20.910 20.656 0.254 RESID 85 (A): H 9.230 9.230 9.031 0.199 RESID 86 (N): HA 4.430 4.430 4.382 0.048 RESID 86 (N): C 175.400 175.400 175.238 0.162 RESID 86 (N): CA 54.140 54.140 53.928 0.211 RESID 86 (N): CB 37.550 37.550 37.145 0.405 RESID 87 (G): N 103.430 103.430 102.295 1.135 RESID 87 (G): C 173.800 173.800 173.395 0.405 RESID 87 (G): CA 45.670 45.670 45.200 0.470 RESID 87 (G): H 8.620 8.620 8.595 0.025 RESID 88 (K): N 120.490 120.490 118.843 1.647 RESID 88 (K): HA 5.120 5.120 5.071 0.049 RESID 88 (K): C 175.500 175.500 174.450 1.050 RESID 88 (K): CA 55.140 55.140 54.867 0.273 RESID 88 (K): CB 34.610 34.610 36.031 -1.421 RESID 88 (K): H 7.880 7.880 7.560 0.320 RESID 89 (L): N 124.420 124.420 124.601 -0.181 RESID 89 (L): HA 4.730 4.730 4.654 0.076 RESID 89 (L): C 176.700 176.700 174.951 1.749 RESID 89 (L): CA 54.500 54.500 53.847 0.653 RESID 89 (L): CB 44.150 44.150 43.107 1.043 RESID 89 (L): H 8.780 8.780 8.517 0.263 RESID 90 (V): N 122.500 122.500 125.923 -3.423 RESID 90 (V): HA 5.420 5.420 4.650 0.770 RESID 90 (V): C 175.200 175.200 174.665 0.535 RESID 90 (V): CA 60.350 60.350 60.997 -0.647 RESID 90 (V): CB 35.930 35.930 32.703 3.227 RESID 90 (V): H 9.050 9.050 8.537 0.513 RESID 91 (C): N 123.100 123.100 129.656 -6.556 RESID 91 (C): HA 5.370 5.370 4.659 0.711 RESID 91 (C): C 172.700 172.700 173.795 -1.095 RESID 91 (C): CA 55.230 55.230 57.157 -1.927 RESID 91 (C): CB 42.970 42.970 26.104 16.866 RESID 91 (C): H 8.820 8.820 8.637 0.183 RESID 92 (K): N 128.900 128.900 129.537 -0.637 RESID 92 (K): HA 5.000 5.000 4.609 0.391 RESID 92 (K): C 174.270 174.270 175.380 -1.110 RESID 92 (K): CA 55.360 55.360 55.570 -0.210 RESID 92 (K): CB 35.960 35.960 35.371 0.589 RESID 92 (K): H 9.450 9.450 8.032 1.418 RESID 93 (S): N 119.300 119.300 119.111 0.189 RESID 93 (S): HA 4.710 4.710 4.775 -0.065 RESID 93 (S): C 174.200 174.200 174.714 -0.514 RESID 93 (S): CA 55.430 55.430 56.385 -0.955 RESID 93 (S): CB 66.460 66.460 65.439 1.021 RESID 93 (S): H 8.620 8.620 8.888 -0.268 RESID 94 (E): N 119.900 119.900 121.131 -1.231 RESID 94 (E): HA 4.090 4.090 4.228 -0.138 RESID 94 (E): C 177.600 177.600 176.423 1.177 RESID 94 (E): CA 59.440 59.440 58.063 1.377 RESID 94 (E): CB 29.360 29.360 29.615 -0.255 RESID 94 (E): H 8.670 8.670 8.475 0.195 RESID 95 (K): N 113.500 113.500 117.996 -4.496 RESID 95 (K): HA 4.430 4.430 4.101 0.329 RESID 95 (K): C 175.980 175.980 174.739 1.241 RESID 95 (K): CA 56.180 56.180 56.130 0.050 RESID 95 (K): CB 35.220 35.220 32.727 2.493 RESID 95 (K): H 8.300 8.300 8.004 0.296 RESID 96 (F): N 113.270 113.270 116.194 -2.924 RESID 96 (F): HA 5.860 5.860 4.515 1.345 RESID 96 (F): C 173.900 173.900 173.962 -0.062 RESID 96 (F): CA 55.890 55.890 55.874 0.016 RESID 96 (F): CB 43.560 43.560 42.144 1.416 RESID 96 (F): H 7.000 7.000 7.315 -0.315 RESID 97 (S): N 112.050 112.050 112.630 -0.580 RESID 97 (S): HA 5.220 5.220 4.831 0.389 RESID 97 (S): C 172.560 172.560 172.648 -0.088 RESID 97 (S): CA 57.870 57.870 57.585 0.285 RESID 97 (S): CB 65.990 65.990 65.912 0.078 RESID 97 (S): H 8.790 8.790 8.718 0.072 RESID 98 (H): N 126.300 126.300 122.917 3.383 RESID 98 (H): HA 5.190 5.190 5.077 0.113 RESID 98 (H): C 174.500 174.500 173.288 1.212 RESID 98 (H): CA 56.260 56.260 54.665 1.595 RESID 98 (H): CB 36.270 36.270 32.775 3.495 RESID 98 (H): H 9.190 9.190 8.637 0.553 RESID 99 (E): N 126.670 126.670 128.638 -1.968 RESID 99 (E): HA 5.390 5.390 4.771 0.619 RESID 99 (E): C 175.400 175.400 174.463 0.937 RESID 99 (E): CA 55.000 55.000 54.946 0.054 RESID 99 (E): CB 34.000 34.000 32.745 1.255 RESID 99 (E): H 8.350 8.350 8.918 -0.568 RESID 101 (E): N 125.500 125.500 127.197 -1.697 RESID 101 (E): HA 5.160 5.160 4.730 0.430 RESID 101 (E): CA 54.090 54.090 54.313 -0.223 RESID 101 (E): CB 34.800 34.800 32.977 1.823 RESID 101 (E): H 8.900 8.900 8.899 0.001 RESID 102 (V): N 124.420 124.420 124.787 -0.367 RESID 102 (V): HA 4.630 4.630 4.473 0.157 RESID 102 (V): C 175.200 175.200 175.312 -0.112 RESID 102 (V): CA 61.380 61.380 60.901 0.479 RESID 102 (V): CB 34.100 34.100 32.928 1.172 RESID 102 (V): H 8.790 8.790 8.537 0.253 RESID 103 (K): N 129.480 129.480 128.363 1.117 RESID 103 (K): HA 4.570 4.570 4.560 0.010 RESID 103 (K): C 176.500 176.500 176.835 -0.335 RESID 103 (K): CA 55.340 55.340 55.051 0.289 RESID 103 (K): CB 33.760 33.760 33.401 0.359 RESID 103 (K): H 8.950 8.950 9.093 -0.143 RESID 104 (G): N 116.700 116.700 117.273 -0.573 RESID 104 (G): C 174.500 174.500 174.818 -0.318 RESID 104 (G): CA 47.680 47.680 47.258 0.422 RESID 104 (G): H 9.140 9.140 8.898 0.242 RESID 105 (N): N 125.540 125.540 122.993 2.547 RESID 105 (N): HA 5.000 5.000 4.942 0.058 RESID 105 (N): CA 53.130 53.130 53.006 0.124 RESID 105 (N): CB 39.060 39.060 39.780 -0.720 RESID 105 (N): H 9.030 9.030 8.505 0.525 RESID 106 (E): N 120.480 120.480 121.111 -0.631 RESID 106 (E): HA 5.550 5.550 5.316 0.234 RESID 106 (E): CA 55.550 55.550 55.256 0.294 RESID 106 (E): CB 33.160 33.160 33.331 -0.171 RESID 106 (E): H 8.100 8.100 8.193 -0.093 RESID 107 (M): N 124.080 124.080 124.869 -0.789 RESID 107 (M): HA 5.120 5.120 5.232 -0.112 RESID 107 (M): CA 53.700 53.700 53.916 -0.216 RESID 107 (M): CB 36.800 36.800 35.136 1.664 RESID 107 (M): H 8.930 8.930 9.408 -0.478 RESID 108 (V): N 126.820 126.820 127.772 -0.952 RESID 108 (V): HA 5.250 5.250 4.679 0.571 RESID 108 (V): CA 61.340 61.340 60.295 1.045 RESID 108 (V): CB 34.900 34.900 32.185 2.715 RESID 108 (V): H 9.017 9.017 8.947 0.070 RESID 109 (E): N 128.300 128.300 127.197 1.103 RESID 109 (E): HA 5.040 5.040 5.283 -0.243 RESID 109 (E): C 174.410 174.410 175.467 -1.057 RESID 109 (E): CA 54.440 54.440 54.277 0.163 RESID 109 (E): CB 34.760 34.760 33.462 1.298 RESID 109 (E): H 9.100 9.100 8.787 0.313 RESID 110 (T): N 120.760 120.760 118.860 1.900 RESID 110 (T): HA 4.850 4.850 5.026 -0.176 RESID 110 (T): C 174.900 174.900 173.693 1.207 RESID 110 (T): CA 61.980 61.980 61.310 0.670 RESID 110 (T): CB 69.520 69.520 69.692 -0.172 RESID 110 (T): H 8.876 8.876 8.963 -0.087 RESID 111 (I): N 131.030 131.030 126.267 4.763 RESID 111 (I): HA 5.240 5.240 4.643 0.597 RESID 111 (I): C 174.600 174.600 174.955 -0.355 RESID 111 (I): CA 60.310 60.310 59.189 1.121 RESID 111 (I): CB 41.220 41.220 40.463 0.757 RESID 111 (I): H 9.490 9.490 8.724 0.766 RESID 112 (T): N 122.800 122.800 117.906 4.894 RESID 112 (T): HA 5.960 5.960 4.994 0.966 RESID 112 (T): C 174.370 174.370 173.264 1.106 RESID 112 (T): CA 61.180 61.180 62.059 -0.879 RESID 112 (T): CB 71.250 71.250 70.407 0.843 RESID 112 (T): H 9.490 9.490 8.175 1.315 RESID 113 (F): N 124.980 124.980 124.827 0.153 RESID 113 (F): HA 4.820 4.820 4.704 0.116 RESID 113 (F): C 175.700 175.700 175.845 -0.145 RESID 113 (F): CA 58.800 58.800 57.688 1.112 RESID 113 (F): CB 43.480 43.480 42.710 0.770 RESID 113 (F): H 9.000 9.000 8.503 0.497 RESID 114 (G): N 116.550 116.550 111.816 4.734 RESID 114 (G): C 175.300 175.300 174.685 0.615 RESID 114 (G): CA 46.840 46.840 45.824 1.016 RESID 114 (G): H 8.410 8.410 9.215 -0.805 RESID 115 (G): N 105.640 105.640 106.726 -1.086 RESID 115 (G): C 174.200 174.200 173.861 0.339 RESID 115 (G): CA 44.890 44.890 44.990 -0.100 RESID 115 (G): H 8.560 8.560 8.237 0.323 RESID 116 (V): N 123.600 123.600 121.054 2.546 RESID 116 (V): HA 4.310 4.310 4.364 -0.054 RESID 116 (V): C 174.640 174.640 174.777 -0.137 RESID 116 (V): CA 62.250 62.250 60.598 1.652 RESID 116 (V): CB 34.170 34.170 33.714 0.456 RESID 116 (V): H 8.164 8.164 7.721 0.443 RESID 117 (T): N 123.270 123.270 123.506 -0.236 RESID 117 (T): HA 5.250 5.250 4.571 0.679 RESID 117 (T): C 173.800 173.800 173.489 0.311 RESID 117 (T): CA 61.900 61.900 61.455 0.445 RESID 117 (T): CB 70.450 70.450 68.096 2.354 RESID 117 (T): H 8.770 8.770 8.481 0.289 RESID 118 (L): N 132.800 132.800 129.861 2.939 RESID 118 (L): HA 4.880 4.880 4.932 -0.052 RESID 118 (L): C 175.200 175.200 175.133 0.067 RESID 118 (L): CA 53.570 53.570 53.889 -0.319 RESID 118 (L): CB 44.730 44.730 42.675 2.054 RESID 118 (L): H 9.700 9.700 7.577 2.123 RESID 119 (I): N 124.980 124.980 128.048 -3.068 RESID 119 (I): HA 5.240 5.240 4.668 0.572 RESID 119 (I): C 175.900 175.900 175.693 0.207 RESID 119 (I): CA 59.340 59.340 60.470 -1.130 RESID 119 (I): CB 39.550 39.550 38.394 1.156 RESID 119 (I): H 7.800 7.800 8.030 -0.230 RESID 120 (R): N 126.110 126.110 126.804 -0.694 RESID 120 (R): HA 5.040 5.040 4.758 0.282 RESID 120 (R): C 175.300 175.300 174.552 0.748 RESID 120 (R): CA 54.990 54.990 54.437 0.553 RESID 120 (R): CB 34.760 34.760 34.445 0.315 RESID 120 (R): H 9.400 9.400 8.903 0.497 RESID 121 (R): N 126.600 126.600 121.059 5.541 RESID 121 (R): HA 5.350 5.350 4.764 0.586 RESID 121 (R): C 175.020 175.020 174.569 0.451 RESID 121 (R): CA 55.250 55.250 55.351 -0.101 RESID 121 (R): CB 31.830 31.830 33.108 -1.278 RESID 121 (R): H 9.110 9.110 8.234 0.876 RESID 122 (S): N 118.200 118.200 119.815 -1.615 RESID 122 (S): HA 5.730 5.730 5.303 0.427 RESID 122 (S): C 173.010 173.010 173.474 -0.464 RESID 122 (S): CA 58.100 58.100 57.399 0.701 RESID 122 (S): CB 66.850 66.850 66.350 0.500 RESID 122 (S): H 9.290 9.290 9.254 0.036 RESID 123 (K): N 120.480 120.480 123.089 -2.609 RESID 123 (K): HA 5.780 5.780 5.299 0.481 RESID 123 (K): C 175.600 175.600 175.918 -0.318 RESID 123 (K): CA 54.130 54.130 54.950 -0.820 RESID 123 (K): CB 36.330 36.330 35.910 0.420 RESID 123 (K): H 8.650 8.650 8.971 -0.321 RESID 124 (R): N 124.980 124.980 125.761 -0.781 RESID 124 (R): HA 3.940 3.940 4.736 -0.796 RESID 124 (R): C 176.500 176.500 175.566 0.934 RESID 124 (R): CA 56.900 56.900 57.194 -0.294 RESID 124 (R): CB 30.380 30.380 30.920 -0.540 RESID 124 (R): H 8.200 8.200 9.093 -0.893 N HA C CA CB H RESID 3 (S): -4.023 0.189 -0.008 0.408 1.533 -0.287 RESID 4 (G): -0.787 ----- 0.381 -1.231 ----- 0.703 RESID 5 (T): 4.288 -0.115 0.328 2.501 -1.476 0.619 RESID 6 (W): 1.493 -0.168 ----- -0.323 0.667 0.486 RESID 7 (Q): ----- 0.180 1.146 0.090 1.479 ----- RESID 8 (V): 2.577 -0.085 ----- 1.837 -0.738 -0.433 RESID 9 (Y): 0.233 0.222 1.562 0.588 0.089 0.331 RESID 10 (A): -1.239 0.056 -0.209 -1.075 1.074 -1.090 RESID 11 (Q): -1.250 0.700 -0.973 -0.983 4.099 0.069 RESID 12 (E): 2.638 0.146 -1.404 0.164 0.909 0.858 RESID 13 (N): -2.110 0.108 0.274 0.942 0.677 0.239 RESID 14 (Y): -5.022 0.204 -0.231 -2.190 0.240 -0.551 RESID 15 (E): 0.534 -0.501 -0.027 1.524 -0.041 -0.110 RESID 16 (E): -1.307 -0.219 0.064 1.635 -1.013 0.797 RESID 17 (F): 4.069 -0.299 -1.309 2.857 1.506 0.729 RESID 18 (L): -3.309 0.316 0.350 0.492 0.181 0.495 RESID 19 (K): -0.577 -0.020 0.755 -0.255 0.124 0.173 RESID 20 (A): 5.568 -0.142 0.574 1.720 -1.023 0.403 RESID 21 (L): -0.254 -0.723 0.020 1.719 0.791 0.290 RESID 22 (A): -0.790 0.011 0.244 -0.214 -0.846 0.620 RESID 23 (L): -1.091 0.040 -0.272 1.395 -0.963 -0.468 RESID 24 (P): ----- -0.035 -0.092 0.451 0.431 ----- RESID 25 (E): -0.485 -0.021 0.339 -0.014 0.501 -0.102 RESID 26 (D): -1.356 -0.057 -0.894 0.646 -0.048 0.581 RESID 27 (L): 0.286 0.163 -0.696 0.346 0.095 -0.753 RESID 28 (I): 3.007 -0.388 0.080 2.372 -0.291 -0.291 RESID 29 (K): -2.582 -0.312 1.586 1.478 -0.861 -0.031 RESID 30 (M): -1.364 0.061 -1.028 -0.626 -0.035 -0.035 RESID 31 (A): -1.201 0.258 ----- -1.862 0.775 -0.359 RESID 32 (R): 7.063 0.609 0.170 2.978 1.027 -0.131 RESID 33 (D): -2.017 0.323 0.208 -0.356 -1.697 0.524 RESID 34 (I): -2.528 0.256 1.292 -1.326 1.292 -0.534 RESID 35 (K): 3.206 -0.102 -0.778 -1.026 0.203 0.804 RESID 36 (P): ----- 0.060 ----- 1.273 0.244 ----- RESID 37 (I): ----- 0.650 -0.032 -0.108 1.412 ----- RESID 38 (V): -1.061 0.706 -0.087 -0.167 3.158 0.351 RESID 39 (E): -0.785 0.808 1.202 -1.957 0.966 1.272 RESID 40 (I): -0.047 -0.300 2.254 2.517 -2.135 1.044 RESID 41 (Q): 0.375 -0.011 0.405 0.762 0.339 0.790 RESID 42 (Q): 1.547 0.148 -0.186 -0.440 -0.393 -0.270 RESID 43 (K): 1.416 -0.064 -0.187 -0.218 -0.255 -0.021 RESID 44 (G): 1.051 ----- -0.328 0.498 ----- 0.024 RESID 45 (D): 2.851 -0.173 -0.425 0.424 -1.817 0.457 RESID 46 (D): -1.525 -0.301 0.137 -0.152 -0.485 0.082 RESID 47 (F): -0.990 -0.409 1.104 1.859 1.706 0.082 RESID 48 (V): 0.258 0.185 1.013 1.322 1.564 -0.368 RESID 49 (V): -2.998 0.333 0.125 -0.049 1.912 0.078 RESID 50 (T): 2.392 0.472 -0.022 -0.188 1.091 0.201 RESID 51 (S): -1.008 0.506 0.082 0.269 0.682 0.241 RESID 52 (K): -2.458 0.888 -0.447 -0.452 2.673 0.753 RESID 53 (T): 0.501 0.296 0.363 0.638 -0.873 0.721 RESID 54 (P): ----- -0.146 0.801 2.642 0.460 ----- RESID 55 (R): -5.141 -0.072 -0.225 -0.403 -0.677 0.347 RESID 56 (Q): -0.471 0.326 -0.718 0.622 0.952 -0.772 RESID 57 (T): -2.292 0.857 -0.721 -2.042 2.425 0.050 RESID 58 (V): 2.807 -0.076 -0.388 1.312 1.564 0.186 RESID 59 (T): 7.626 0.172 -0.227 0.737 0.181 0.532 RESID 60 (N): 0.044 0.285 -0.312 0.268 2.644 -0.019 RESID 61 (S): -3.461 -0.031 -0.153 0.265 -0.025 0.169 RESID 62 (F): -1.243 0.153 -0.098 0.139 -0.764 -0.379 RESID 63 (T): 4.534 0.327 0.837 -0.024 1.031 1.235 RESID 64 (L): -0.605 0.355 -0.599 0.190 0.417 0.163 RESID 65 (G): -5.738 ----- 0.104 0.516 ----- 0.419 RESID 66 (K): 0.189 0.241 0.562 -0.684 0.512 0.222 RESID 67 (E): 2.991 0.057 -0.557 1.606 0.169 0.244 RESID 68 (A): 2.057 0.216 0.759 -0.050 -0.379 0.607 RESID 69 (D): -1.846 0.111 -1.831 0.733 0.588 -0.251 RESID 70 (I): 3.428 -0.192 0.930 -1.857 -1.332 0.553 RESID 71 (T): 5.956 0.285 0.320 0.352 -0.107 0.914 RESID 72 (T): -4.080 0.186 0.766 -0.671 0.457 0.407 RESID 73 (M): -5.455 -0.185 0.284 1.280 2.186 1.700 RESID 74 (D): -5.226 0.259 -1.313 -1.141 -1.643 1.035 RESID 75 (G): 0.772 ----- 1.087 1.248 ----- -0.087 RESID 76 (K): 2.103 -0.125 0.395 0.706 -2.438 0.649 RESID 77 (K): -3.868 0.750 0.026 -1.078 0.438 -0.319 RESID 78 (L): -1.272 0.129 0.749 -0.491 -0.028 0.860 RESID 79 (K): -0.619 0.683 1.095 -0.190 3.110 -0.071 RESID 80 (C): -10.820 0.069 -1.655 -1.597 19.288 -0.125 RESID 81 (T): -5.230 -0.096 -0.384 0.504 0.268 0.263 RESID 82 (V): 6.934 -0.398 1.052 2.409 -3.563 1.966 RESID 83 (H): 3.000 0.201 0.491 1.032 1.388 0.959 RESID 84 (L): -2.802 0.357 1.059 -0.869 1.874 0.263 RESID 85 (A): -2.152 0.048 0.288 0.227 0.254 0.199 RESID 86 (N): ----- 0.048 0.162 0.211 0.405 ----- RESID 87 (G): 1.135 ----- 0.405 0.470 ----- 0.025 RESID 88 (K): 1.647 0.049 1.050 0.273 -1.421 0.320 RESID 89 (L): -0.181 0.076 1.749 0.653 1.043 0.263 RESID 90 (V): -3.423 0.770 0.535 -0.647 3.227 0.513 RESID 91 (C): -6.556 0.711 -1.095 -1.927 16.866 0.183 RESID 92 (K): -0.637 0.391 -1.110 -0.210 0.589 1.418 RESID 93 (S): 0.189 -0.065 -0.514 -0.955 1.021 -0.268 RESID 94 (E): -1.231 -0.138 1.177 1.377 -0.255 0.195 RESID 95 (K): -4.496 0.329 1.241 0.050 2.493 0.296 RESID 96 (F): -2.924 1.345 -0.062 0.016 1.416 -0.315 RESID 97 (S): -0.580 0.389 -0.088 0.285 0.078 0.072 RESID 98 (H): 3.383 0.113 1.212 1.595 3.495 0.553 RESID 99 (E): -1.968 0.619 0.937 0.054 1.255 -0.568 RESID 101 (E): -1.697 0.430 ----- -0.223 1.823 0.001 RESID 102 (V): -0.367 0.157 -0.112 0.479 1.172 0.253 RESID 103 (K): 1.117 0.010 -0.335 0.289 0.359 -0.143 RESID 104 (G): -0.573 ----- -0.318 0.422 ----- 0.242 RESID 105 (N): 2.547 0.058 ----- 0.124 -0.720 0.525 RESID 106 (E): -0.631 0.234 ----- 0.294 -0.171 -0.093 RESID 107 (M): -0.789 -0.112 ----- -0.216 1.664 -0.478 RESID 108 (V): -0.952 0.571 ----- 1.045 2.715 0.070 RESID 109 (E): 1.103 -0.243 -1.057 0.163 1.298 0.313 RESID 110 (T): 1.900 -0.176 1.207 0.670 -0.172 -0.087 RESID 111 (I): 4.763 0.597 -0.355 1.121 0.757 0.766 RESID 112 (T): 4.894 0.966 1.106 -0.879 0.843 1.315 RESID 113 (F): 0.153 0.116 -0.145 1.112 0.770 0.497 RESID 114 (G): 4.734 ----- 0.615 1.016 ----- -0.805 RESID 115 (G): -1.086 ----- 0.339 -0.100 ----- 0.323 RESID 116 (V): 2.546 -0.054 -0.137 1.652 0.456 0.443 RESID 117 (T): -0.236 0.679 0.311 0.445 2.354 0.289 RESID 118 (L): 2.939 -0.052 0.067 -0.319 2.054 2.123 RESID 119 (I): -3.068 0.572 0.207 -1.130 1.156 -0.230 RESID 120 (R): -0.694 0.282 0.748 0.553 0.315 0.497 RESID 121 (R): 5.541 0.586 0.451 -0.101 -1.278 0.876 RESID 122 (S): -1.615 0.427 -0.464 0.701 0.500 0.036 RESID 123 (K): -2.609 0.481 -0.318 -0.820 0.420 -0.321 RESID 124 (R): -0.781 -0.796 0.934 -0.294 -0.540 -0.893 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 115 Average Difference: 0.150 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 129 Average Difference: -0.169 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 113 Average Difference: -0.149 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 122 Average Difference: -0.291 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 2.765 ppm Count: 114 Average Difference: -0.831 +/- 2.649 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 115 Average Difference: -0.253 +/- 0.557 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.736 -0.276 RESID 2 (F): C 175.900 175.900 176.101 -0.201 RESID 2 (F): CA 61.170 61.170 59.065 2.105 RESID 2 (F): CB 40.690 40.690 39.808 0.882 RESID 3 (S): N 111.380 111.380 115.055 -3.675 RESID 3 (S): HA 4.420 4.420 4.375 0.045 RESID 3 (S): C 174.700 174.700 174.856 -0.156 RESID 3 (S): CA 60.000 60.000 59.292 0.708 RESID 3 (S): CB 64.140 64.140 62.526 1.615 RESID 3 (S): H 7.968 7.968 8.036 -0.068 RESID 4 (G): N 111.480 111.480 113.474 -1.994 RESID 4 (G): C 171.800 171.800 171.672 0.128 RESID 4 (G): CA 44.150 44.150 45.575 -1.425 RESID 4 (G): H 9.080 9.080 8.679 0.401 RESID 5 (T): N 117.770 117.770 112.977 4.793 RESID 5 (T): HA 4.980 4.980 5.090 -0.110 RESID 5 (T): C 173.190 173.190 173.504 -0.314 RESID 5 (T): CA 62.930 62.930 60.952 1.978 RESID 5 (T): CB 69.310 69.310 70.620 -1.310 RESID 5 (T): H 8.270 8.270 7.865 0.405 RESID 6 (W): N 127.500 127.500 126.788 0.712 RESID 6 (W): HA 5.130 5.130 5.231 -0.101 RESID 6 (W): CA 55.300 55.300 55.516 -0.216 RESID 6 (W): CB 32.290 32.290 31.302 0.989 RESID 6 (W): H 9.560 9.560 8.914 0.646 RESID 7 (Q): HA 4.970 4.970 4.695 0.275 RESID 7 (Q): C 175.900 175.900 174.549 1.351 RESID 7 (Q): CA 54.720 54.720 55.037 -0.317 RESID 7 (Q): CB 32.400 32.400 30.866 1.534 RESID 8 (V): N 131.400 131.400 129.153 2.247 RESID 8 (V): HA 4.450 4.450 4.951 -0.501 RESID 8 (V): CA 63.500 63.500 61.552 1.948 RESID 8 (V): CB 32.300 32.300 32.850 -0.550 RESID 8 (V): H 8.270 8.270 8.153 0.117 RESID 9 (Y): N 123.300 123.300 122.333 0.967 RESID 9 (Y): HA 5.140 5.140 4.974 0.166 RESID 9 (Y): C 174.600 174.600 173.241 1.359 RESID 9 (Y): CA 56.600 56.600 55.564 1.036 RESID 9 (Y): CB 40.880 40.880 40.954 -0.074 RESID 9 (Y): H 9.570 9.570 9.238 0.332 RESID 10 (A): N 125.800 125.800 126.469 -0.669 RESID 10 (A): HA 4.680 4.680 4.524 0.156 RESID 10 (A): C 175.200 175.200 175.125 0.075 RESID 10 (A): CA 51.780 51.780 52.643 -0.863 RESID 10 (A): CB 22.070 22.070 20.773 1.297 RESID 10 (A): H 7.330 7.330 8.259 -0.929 RESID 11 (Q): N 118.300 118.300 118.840 -0.540 RESID 11 (Q): HA 5.370 5.370 4.639 0.731 RESID 11 (Q): C 174.700 174.700 175.654 -0.954 RESID 11 (Q): CA 54.460 54.460 55.668 -1.208 RESID 11 (Q): CB 32.870 32.870 29.131 3.739 RESID 11 (Q): H 8.700 8.700 8.696 0.004 RESID 12 (E): N 123.800 123.800 120.281 3.519 RESID 12 (E): HA 4.600 4.600 4.461 0.139 RESID 12 (E): C 175.700 175.700 176.918 -1.218 RESID 12 (E): CA 55.300 55.300 55.206 0.093 RESID 12 (E): CB 31.760 31.760 30.731 1.029 RESID 12 (E): H 9.130 9.130 8.462 0.668 RESID 13 (N): N 117.550 117.550 120.287 -2.737 RESID 13 (N): HA 4.790 4.790 4.728 0.062 RESID 13 (N): C 175.600 175.600 174.761 0.839 RESID 13 (N): CA 54.100 54.100 53.672 0.428 RESID 13 (N): CB 37.100 37.100 37.046 0.054 RESID 13 (N): H 9.130 9.130 8.907 0.223 RESID 14 (Y): N 118.280 118.280 123.979 -5.699 RESID 14 (Y): HA 4.360 4.360 4.402 -0.042 RESID 14 (Y): C 176.500 176.500 176.623 -0.123 RESID 14 (Y): CA 60.590 60.590 62.059 -1.469 RESID 14 (Y): CB 39.450 39.450 39.843 -0.393 RESID 14 (Y): H 7.900 7.900 8.530 -0.630 RESID 15 (E): N 118.600 118.600 118.647 -0.047 RESID 15 (E): HA 3.550 3.550 3.988 -0.438 RESID 15 (E): C 178.500 178.500 178.442 0.058 RESID 15 (E): CA 61.170 61.170 59.798 1.372 RESID 15 (E): CB 28.700 28.700 28.793 -0.093 RESID 15 (E): H 8.960 8.960 9.137 -0.177 RESID 16 (E): N 118.800 118.800 119.535 -0.735 RESID 16 (E): HA 3.880 3.880 4.109 -0.229 RESID 16 (E): C 178.600 178.600 178.280 0.320 RESID 16 (E): CA 60.300 60.300 58.917 1.383 RESID 16 (E): CB 28.600 28.600 29.368 -0.768 RESID 16 (E): H 9.090 9.090 8.503 0.587 RESID 17 (F): N 124.200 124.200 119.944 4.256 RESID 17 (F): HA 3.960 3.960 4.279 -0.319 RESID 17 (F): C 176.400 176.400 176.990 -0.590 RESID 17 (F): CA 62.350 62.350 59.613 2.737 RESID 17 (F): CB 40.380 40.380 38.984 1.396 RESID 17 (F): H 8.410 8.410 7.443 0.967 RESID 18 (L): N 116.400 116.400 118.748 -2.348 RESID 18 (L): HA 3.780 3.780 3.480 0.300 RESID 18 (L): C 178.800 178.800 178.733 0.067 RESID 18 (L): CA 58.240 58.240 57.882 0.358 RESID 18 (L): CB 41.220 41.220 41.173 0.047 RESID 18 (L): H 8.200 8.200 7.841 0.359 RESID 19 (K): N 116.590 116.590 117.688 -1.098 RESID 19 (K): HA 4.040 4.040 4.080 -0.040 RESID 19 (K): C 179.800 179.800 179.184 0.616 RESID 19 (K): CA 58.820 58.820 58.837 -0.017 RESID 19 (K): CB 32.150 32.150 32.018 0.132 RESID 19 (K): H 7.790 7.790 7.607 0.183 RESID 20 (A): N 126.110 126.110 120.008 6.102 RESID 20 (A): HA 4.160 4.160 4.234 -0.074 RESID 20 (A): C 178.600 178.600 178.052 0.548 RESID 20 (A): CA 55.300 55.300 53.874 1.426 RESID 20 (A): CB 17.700 17.700 18.285 -0.585 RESID 20 (A): H 7.990 7.990 7.251 0.739 RESID 21 (L): N 117.110 117.110 117.118 -0.008 RESID 21 (L): HA 3.688 3.688 4.282 -0.594 RESID 21 (L): C 176.100 176.100 176.071 0.029 RESID 21 (L): CA 55.400 55.400 53.893 1.507 RESID 21 (L): CB 42.700 42.700 41.737 0.963 RESID 21 (L): H 7.380 7.380 6.994 0.386 RESID 22 (A): N 118.800 118.800 119.348 -0.548 RESID 22 (A): HA 3.985 3.985 3.951 0.034 RESID 22 (A): C 177.000 177.000 176.898 0.102 RESID 22 (A): CA 52.370 52.370 52.766 -0.396 RESID 22 (A): CB 15.960 15.960 16.670 -0.710 RESID 22 (A): H 7.920 7.920 7.391 0.528 RESID 23 (L): N 118.470 118.470 118.952 -0.482 RESID 23 (L): HA 4.425 4.425 4.483 -0.058 RESID 23 (L): C 174.500 174.500 174.977 -0.477 RESID 23 (L): CA 54.130 54.130 52.020 2.110 RESID 23 (L): CB 41.220 41.220 42.469 -1.249 RESID 23 (L): H 6.950 6.950 7.359 -0.409 RESID 24 (P): HA 4.475 4.475 4.547 -0.072 RESID 24 (P): C 177.500 177.500 177.090 0.410 RESID 24 (P): CA 62.940 62.940 62.313 0.627 RESID 24 (P): CB 32.600 32.600 32.574 0.026 RESID 25 (E): N 122.500 122.500 124.375 -1.875 RESID 25 (E): HA 3.860 3.860 3.841 0.019 RESID 25 (E): C 177.900 177.900 178.370 -0.470 RESID 25 (E): CA 60.100 60.100 60.193 -0.093 RESID 25 (E): CB 29.690 29.690 29.350 0.340 RESID 25 (E): H 8.840 8.840 9.006 -0.166 RESID 26 (D): N 117.110 117.110 117.919 -0.809 RESID 26 (D): HA 4.360 4.360 4.399 -0.039 RESID 26 (D): C 177.900 177.900 178.230 -0.330 RESID 26 (D): CA 57.080 57.080 56.941 0.140 RESID 26 (D): CB 40.040 40.040 40.511 -0.471 RESID 26 (D): H 8.920 8.920 8.538 0.382 RESID 27 (L): N 121.990 121.990 119.689 2.301 RESID 27 (L): HA 4.270 4.270 4.203 0.067 RESID 27 (L): C 178.070 178.070 178.168 -0.098 RESID 27 (L): CA 57.650 57.650 57.436 0.214 RESID 27 (L): CB 42.230 42.230 42.380 -0.150 RESID 27 (L): H 7.220 7.220 7.445 -0.225 RESID 28 (I): N 120.350 120.350 120.162 0.188 RESID 28 (I): HA 3.317 3.317 3.507 -0.190 RESID 28 (I): C 177.400 177.400 178.127 -0.727 RESID 28 (I): CA 67.040 67.040 65.671 1.369 RESID 28 (I): CB 37.110 37.110 37.558 -0.448 RESID 28 (I): H 7.900 7.900 8.048 -0.148 RESID 29 (K): N 117.110 117.110 117.261 -0.151 RESID 29 (K): HA 3.947 3.947 4.081 -0.134 RESID 29 (K): C 178.900 178.900 178.333 0.567 RESID 29 (K): CA 60.000 60.000 58.926 1.074 RESID 29 (K): CB 32.390 32.390 32.332 0.058 RESID 29 (K): H 7.850 7.850 7.856 -0.006 RESID 30 (M): N 117.110 117.110 118.011 -0.901 RESID 30 (M): HA 4.320 4.320 4.448 -0.128 RESID 30 (M): C 177.500 177.500 177.972 -0.472 RESID 30 (M): CA 57.650 57.650 57.741 -0.091 RESID 30 (M): CB 32.970 32.970 33.608 -0.638 RESID 30 (M): H 7.450 7.450 7.647 -0.197 RESID 31 (A): N 120.480 120.480 122.507 -2.027 RESID 31 (A): HA 4.270 4.270 4.174 0.096 RESID 31 (A): CA 53.545 53.545 54.771 -1.226 RESID 31 (A): CB 19.290 19.290 18.257 1.033 RESID 31 (A): H 8.420 8.420 8.590 -0.170 RESID 32 (R): N 122.170 122.170 117.351 4.819 RESID 32 (R): HA 4.109 4.109 3.964 0.145 RESID 32 (R): C 176.500 176.500 177.277 -0.777 RESID 32 (R): CA 61.170 61.170 59.267 1.903 RESID 32 (R): CB 30.600 30.600 30.179 0.421 RESID 32 (R): H 7.770 7.770 7.672 0.098 RESID 33 (D): N 116.550 116.550 115.236 1.314 RESID 33 (D): HA 4.920 4.920 4.641 0.279 RESID 33 (D): C 175.900 175.900 175.735 0.165 RESID 33 (D): CA 54.130 54.130 53.812 0.318 RESID 33 (D): CB 41.760 41.760 41.935 -0.175 RESID 33 (D): H 8.330 8.330 7.688 0.642 RESID 34 (I): N 120.060 120.060 121.765 -1.705 RESID 34 (I): HA 4.120 4.120 4.154 -0.034 RESID 34 (I): C 176.100 176.100 175.192 0.908 RESID 34 (I): CA 61.170 61.170 61.336 -0.166 RESID 34 (I): CB 37.860 37.860 38.792 -0.932 RESID 34 (I): H 7.240 7.240 7.572 -0.332 RESID 35 (K): N 131.170 131.170 128.131 3.039 RESID 35 (K): HA 4.700 4.700 4.868 -0.168 RESID 35 (K): C 173.700 173.700 174.435 -0.735 RESID 35 (K): CA 52.970 52.970 53.974 -1.004 RESID 35 (K): CB 32.750 32.750 32.900 -0.150 RESID 35 (K): H 8.980 8.980 8.668 0.312 RESID 36 (P): HA 4.510 4.510 4.408 0.102 RESID 36 (P): CA 63.523 63.523 62.878 0.645 RESID 36 (P): CB 32.840 32.840 32.699 0.141 RESID 37 (I): HA 4.920 4.920 4.457 0.463 RESID 37 (I): C 175.500 175.500 175.033 0.467 RESID 37 (I): CA 60.588 60.588 59.452 1.136 RESID 37 (I): CB 40.630 40.630 40.305 0.325 RESID 38 (V): N 129.000 129.000 128.983 0.017 RESID 38 (V): HA 5.120 5.120 4.356 0.764 RESID 38 (V): C 175.100 175.100 175.041 0.059 RESID 38 (V): CA 61.176 61.176 61.124 0.052 RESID 38 (V): CB 34.850 34.850 31.494 3.356 RESID 38 (V): H 9.540 9.540 9.272 0.268 RESID 39 (E): N 128.350 128.350 128.868 -0.518 RESID 39 (E): HA 5.440 5.440 4.658 0.782 RESID 39 (E): C 176.000 176.000 174.921 1.079 RESID 39 (E): CA 54.720 54.720 56.523 -1.804 RESID 39 (E): CB 32.410 32.410 31.770 0.640 RESID 39 (E): H 9.590 9.590 8.299 1.291 RESID 40 (I): N 126.110 126.110 125.721 0.389 RESID 40 (I): HA 5.050 5.050 5.059 -0.009 RESID 40 (I): C 175.800 175.800 172.972 2.828 RESID 40 (I): CA 61.330 61.330 59.546 1.784 RESID 40 (I): CB 40.160 40.160 41.987 -1.827 RESID 40 (I): H 9.630 9.630 8.645 0.986 RESID 41 (Q): N 128.360 128.360 126.870 1.490 RESID 41 (Q): HA 4.720 4.720 4.795 -0.075 RESID 41 (Q): C 173.900 173.900 173.577 0.323 RESID 41 (Q): CA 54.940 54.940 53.854 1.086 RESID 41 (Q): CB 31.820 31.820 31.472 0.348 RESID 41 (Q): H 9.270 9.270 8.818 0.452 RESID 42 (Q): N 126.110 126.110 123.498 2.612 RESID 42 (Q): HA 4.380 4.380 4.594 -0.214 RESID 42 (Q): C 174.700 174.700 175.435 -0.735 RESID 42 (Q): CA 54.150 54.150 53.956 0.195 RESID 42 (Q): CB 30.000 30.000 30.847 -0.847 RESID 42 (Q): H 8.250 8.250 8.322 -0.072 RESID 43 (K): N 130.610 130.610 120.283 10.327 RESID 43 (K): HA 4.460 4.460 4.395 0.065 RESID 43 (K): C 176.030 176.030 175.891 0.139 RESID 43 (K): CA 55.306 55.306 56.091 -0.785 RESID 43 (K): CB 33.270 33.270 33.478 -0.208 RESID 43 (K): H 8.820 8.820 8.352 0.468 RESID 44 (G): N 117.110 117.110 112.146 4.964 RESID 44 (G): C 174.300 174.300 174.136 0.164 RESID 44 (G): CA 47.480 47.480 46.076 1.404 RESID 44 (G): H 8.940 8.940 8.649 0.291 RESID 45 (D): N 127.799 127.799 123.853 3.946 RESID 45 (D): HA 4.870 4.870 4.974 -0.104 RESID 45 (D): C 174.700 174.700 174.783 -0.083 RESID 45 (D): CA 54.719 54.719 54.686 0.033 RESID 45 (D): CB 41.270 41.270 43.517 -2.247 RESID 45 (D): H 8.870 8.870 8.344 0.526 RESID 46 (D): N 120.480 120.480 122.024 -1.544 RESID 46 (D): HA 5.230 5.230 5.256 -0.026 RESID 46 (D): C 175.070 175.070 175.018 0.052 RESID 46 (D): CA 54.132 54.132 54.941 -0.809 RESID 46 (D): CB 41.570 41.570 41.636 -0.066 RESID 46 (D): H 8.060 8.060 7.909 0.151 RESID 47 (F): N 122.730 122.730 123.393 -0.663 RESID 47 (F): HA 5.090 5.090 4.785 0.305 RESID 47 (F): C 176.400 176.400 174.845 1.555 RESID 47 (F): CA 56.420 56.420 55.014 1.406 RESID 47 (F): CB 44.150 44.150 42.292 1.858 RESID 47 (F): H 9.296 9.296 9.181 0.115 RESID 48 (V): N 121.690 121.690 121.212 0.478 RESID 48 (V): HA 4.500 4.500 4.495 0.005 RESID 48 (V): C 175.700 175.700 174.758 0.942 RESID 48 (V): CA 62.930 62.930 61.753 1.177 RESID 48 (V): CB 34.670 34.670 33.292 1.378 RESID 48 (V): H 8.520 8.520 8.790 -0.270 RESID 49 (V): N 127.200 127.200 129.089 -1.889 RESID 49 (V): HA 5.250 5.250 4.882 0.368 RESID 49 (V): C 175.700 175.700 175.355 0.345 RESID 49 (V): CA 61.180 61.180 60.857 0.323 RESID 49 (V): CB 34.660 34.660 33.539 1.121 RESID 49 (V): H 9.330 9.330 9.339 -0.009 RESID 50 (T): N 128.500 128.500 125.630 2.870 RESID 50 (T): HA 5.430 5.430 4.931 0.499 RESID 50 (T): C 173.810 173.810 173.615 0.195 RESID 50 (T): CA 61.530 61.530 61.766 -0.236 RESID 50 (T): CB 70.760 70.760 69.841 0.919 RESID 50 (T): H 9.730 9.730 9.283 0.447 RESID 51 (S): N 122.730 122.730 124.019 -1.289 RESID 51 (S): HA 5.430 5.430 4.838 0.592 RESID 51 (S): C 173.800 173.800 173.511 0.289 RESID 51 (S): CA 57.060 57.060 57.076 -0.016 RESID 51 (S): CB 64.550 64.550 63.347 1.202 RESID 51 (S): H 9.190 9.190 8.710 0.480 RESID 52 (K): N 125.550 125.550 127.709 -2.159 RESID 52 (K): HA 5.310 5.310 4.455 0.855 RESID 52 (K): C 175.900 175.900 175.117 0.783 RESID 52 (K): CA 56.120 56.120 55.747 0.373 RESID 52 (K): CB 36.130 36.130 33.962 2.168 RESID 52 (K): H 9.490 9.490 8.462 1.028 RESID 53 (T): N 115.980 115.980 116.223 -0.243 RESID 53 (T): HA 5.024 5.024 4.913 0.111 RESID 53 (T): C 173.400 173.400 174.432 -1.032 RESID 53 (T): CA 59.140 59.140 58.569 0.571 RESID 53 (T): CB 69.300 69.300 70.320 -1.020 RESID 53 (T): H 8.760 8.760 7.748 1.012 RESID 54 (P): HA 4.350 4.350 4.490 -0.140 RESID 54 (P): C 177.200 177.200 176.822 0.378 RESID 54 (P): CA 66.458 66.458 64.520 1.938 RESID 54 (P): CB 32.400 32.400 31.644 0.756 RESID 55 (R): N 111.480 111.480 114.611 -3.131 RESID 55 (R): HA 4.510 4.510 4.529 -0.019 RESID 55 (R): C 175.800 175.800 175.740 0.060 RESID 55 (R): CA 55.893 55.893 56.122 -0.229 RESID 55 (R): CB 32.520 32.520 31.441 1.079 RESID 55 (R): H 8.010 8.010 7.665 0.345 RESID 56 (Q): N 118.230 118.230 119.406 -1.176 RESID 56 (Q): HA 4.830 4.830 4.490 0.340 RESID 56 (Q): C 174.200 174.200 173.764 0.436 RESID 56 (Q): CA 55.610 55.610 56.357 -0.747 RESID 56 (Q): CB 32.880 32.880 31.129 1.751 RESID 56 (Q): H 7.530 7.530 7.858 -0.328 RESID 57 (T): N 120.480 120.480 123.527 -3.047 RESID 57 (T): HA 5.330 5.330 5.050 0.280 RESID 57 (T): C 174.000 174.000 174.213 -0.213 RESID 57 (T): CA 61.760 61.760 61.641 0.119 RESID 57 (T): CB 71.500 71.500 69.341 2.159 RESID 57 (T): H 8.610 8.610 8.517 0.093 RESID 58 (V): N 125.200 125.200 124.637 0.563 RESID 58 (V): HA 4.540 4.540 4.634 -0.094 RESID 58 (V): C 174.400 174.400 174.342 0.058 RESID 58 (V): CA 61.170 61.170 59.186 1.984 RESID 58 (V): CB 35.560 35.560 34.447 1.113 RESID 58 (V): H 8.830 8.830 8.705 0.125 RESID 59 (T): N 125.500 125.500 119.306 6.194 RESID 59 (T): HA 5.260 5.260 4.906 0.354 RESID 59 (T): C 173.400 173.400 173.702 -0.302 RESID 59 (T): CA 61.980 61.980 61.299 0.681 RESID 59 (T): CB 71.150 71.150 70.644 0.506 RESID 59 (T): H 8.870 8.870 8.347 0.523 RESID 60 (N): N 124.700 124.700 125.832 -1.132 RESID 60 (N): HA 5.270 5.270 5.100 0.170 RESID 60 (N): C 173.300 173.300 173.656 -0.356 RESID 60 (N): CA 53.000 53.000 52.847 0.153 RESID 60 (N): CB 44.700 44.700 42.205 2.495 RESID 60 (N): H 9.180 9.180 9.180 0.000 RESID 61 (S): N 115.980 115.980 117.430 -1.450 RESID 61 (S): HA 5.430 5.430 5.497 -0.067 RESID 61 (S): C 173.300 173.300 173.260 0.040 RESID 61 (S): CA 57.060 57.060 56.488 0.572 RESID 61 (S): CB 65.590 65.590 66.441 -0.851 RESID 61 (S): H 8.840 8.840 8.677 0.163 RESID 62 (F): N 117.670 117.670 117.624 0.046 RESID 62 (F): HA 5.020 5.020 4.855 0.165 RESID 62 (F): C 173.100 173.100 173.448 -0.348 RESID 62 (F): CA 56.590 56.590 56.769 -0.179 RESID 62 (F): CB 40.030 40.030 40.842 -0.812 RESID 62 (F): H 8.235 8.235 8.764 -0.529 RESID 63 (T): N 119.920 119.920 117.596 2.324 RESID 63 (T): HA 5.500 5.500 4.902 0.598 RESID 63 (T): C 175.600 175.600 174.868 0.732 RESID 63 (T): CA 61.170 61.170 61.825 -0.655 RESID 63 (T): CB 72.320 72.320 69.660 2.660 RESID 63 (T): H 9.650 9.650 8.680 0.970 RESID 64 (L): N 126.300 126.300 127.765 -1.465 RESID 64 (L): HA 4.430 4.430 3.856 0.574 RESID 64 (L): C 178.000 178.000 178.545 -0.545 RESID 64 (L): CA 56.100 56.100 56.446 -0.346 RESID 64 (L): CB 41.330 41.330 40.687 0.643 RESID 64 (L): H 9.280 9.280 8.956 0.324 RESID 65 (G): N 107.520 107.520 112.219 -4.699 RESID 65 (G): C 173.800 173.800 174.035 -0.235 RESID 65 (G): CA 45.780 45.780 44.910 0.870 RESID 65 (G): H 9.110 9.110 9.173 -0.063 RESID 66 (K): N 121.600 121.600 119.971 1.629 RESID 66 (K): HA 4.780 4.780 4.582 0.198 RESID 66 (K): C 175.600 175.600 174.451 1.149 RESID 66 (K): CA 54.100 54.100 54.215 -0.115 RESID 66 (K): CB 34.620 34.620 35.627 -1.007 RESID 66 (K): H 7.910 7.910 7.990 -0.080 RESID 67 (E): N 129.400 129.400 120.888 8.512 RESID 67 (E): HA 4.070 4.070 4.278 -0.208 RESID 67 (E): C 175.030 175.030 175.762 -0.732 RESID 67 (E): CA 59.220 59.220 55.692 3.528 RESID 67 (E): CB 30.400 30.400 30.733 -0.333 RESID 67 (E): H 8.940 8.940 8.512 0.428 RESID 68 (A): N 130.940 130.940 129.968 0.972 RESID 68 (A): HA 4.900 4.900 4.743 0.157 RESID 68 (A): C 176.000 176.000 175.232 0.768 RESID 68 (A): CA 51.000 51.000 50.907 0.093 RESID 68 (A): CB 22.440 22.440 22.357 0.083 RESID 68 (A): H 8.660 8.660 8.137 0.523 RESID 69 (D): N 120.500 120.500 122.319 -1.819 RESID 69 (D): HA 5.000 5.000 4.702 0.298 RESID 69 (D): C 174.400 174.400 176.237 -1.837 RESID 69 (D): CA 54.670 54.670 54.313 0.357 RESID 69 (D): CB 41.930 41.930 41.315 0.615 RESID 69 (D): H 8.330 8.330 8.583 -0.253 RESID 70 (I): N 125.540 125.540 121.356 4.184 RESID 70 (I): HA 4.510 4.510 4.714 -0.204 RESID 70 (I): C 175.300 175.300 174.702 0.598 RESID 70 (I): CA 57.690 57.690 59.303 -1.613 RESID 70 (I): CB 40.040 40.040 41.570 -1.530 RESID 70 (I): H 8.850 8.850 8.632 0.218 RESID 71 (T): N 123.860 123.860 117.738 6.122 RESID 71 (T): HA 5.240 5.240 4.987 0.253 RESID 71 (T): C 174.600 174.600 174.405 0.195 RESID 71 (T): CA 61.610 61.610 61.417 0.193 RESID 71 (T): CB 70.370 70.370 71.154 -0.784 RESID 71 (T): H 9.460 9.460 8.572 0.888 RESID 72 (T): N 115.980 115.980 118.123 -2.143 RESID 72 (T): HA 4.550 4.550 4.660 -0.111 RESID 72 (T): C 177.300 177.300 176.564 0.736 RESID 72 (T): CA 60.550 60.550 59.530 1.020 RESID 72 (T): CB 70.710 70.710 70.565 0.145 RESID 72 (T): H 8.700 8.700 8.153 0.547 RESID 73 (M): N 119.830 119.830 120.545 -0.715 RESID 73 (M): HA 4.110 4.110 4.499 -0.389 RESID 73 (M): C 176.200 176.200 175.662 0.538 RESID 73 (M): CA 58.900 58.900 56.791 2.108 RESID 73 (M): CB 34.760 34.760 31.601 3.159 RESID 73 (M): H 10.360 10.360 8.662 1.698 RESID 74 (D): N 112.220 112.220 117.950 -5.730 RESID 74 (D): HA 4.800 4.800 4.511 0.289 RESID 74 (D): C 175.600 175.600 177.402 -1.802 RESID 74 (D): CA 52.630 52.630 54.352 -1.722 RESID 74 (D): CB 38.870 38.870 42.160 -3.290 RESID 74 (D): H 8.680 8.680 7.538 1.142 RESID 75 (G): N 108.040 108.040 109.241 -1.201 RESID 75 (G): C 175.000 175.000 173.518 1.482 RESID 75 (G): CA 46.400 46.400 45.322 1.079 RESID 75 (G): H 7.600 7.600 7.594 0.006 RESID 76 (K): N 120.500 120.500 120.064 0.436 RESID 76 (K): HA 4.440 4.440 4.505 -0.065 RESID 76 (K): C 175.400 175.400 175.474 -0.074 RESID 76 (K): CA 55.240 55.240 54.991 0.249 RESID 76 (K): CB 33.500 33.500 35.651 -2.151 RESID 76 (K): H 8.260 8.260 7.748 0.512 RESID 77 (K): N 119.300 119.300 123.451 -4.151 RESID 77 (K): HA 5.370 5.370 4.631 0.739 RESID 77 (K): C 176.100 176.100 176.054 0.046 RESID 77 (K): CA 54.360 54.360 55.134 -0.774 RESID 77 (K): CB 32.840 32.840 31.637 1.204 RESID 77 (K): H 8.130 8.130 8.411 -0.281 RESID 78 (L): N 123.860 123.860 125.795 -1.935 RESID 78 (L): HA 4.910 4.910 4.787 0.123 RESID 78 (L): C 175.600 175.600 175.605 -0.005 RESID 78 (L): CA 53.170 53.170 53.972 -0.802 RESID 78 (L): CB 45.780 45.780 45.300 0.480 RESID 78 (L): H 9.028 9.028 8.044 0.984 RESID 79 (K): N 119.280 119.280 120.930 -1.650 RESID 79 (K): HA 5.615 5.615 4.956 0.659 RESID 79 (K): C 176.600 176.600 175.260 1.340 RESID 79 (K): CA 55.000 55.000 55.327 -0.327 RESID 79 (K): CB 36.850 36.850 33.870 2.980 RESID 79 (K): H 8.240 8.240 8.350 -0.110 RESID 80 (C): N 115.980 115.980 124.373 -8.393 RESID 80 (C): HA 4.700 4.700 4.748 -0.048 RESID 80 (C): C 173.500 173.500 174.157 -0.657 RESID 80 (C): CA 56.500 56.500 57.924 -1.424 RESID 80 (C): CB 45.700 45.700 29.353 16.347 RESID 80 (C): H 8.306 8.306 8.550 -0.244 RESID 81 (T): N 122.000 122.000 126.621 -4.621 RESID 81 (T): HA 4.303 4.303 4.368 -0.065 RESID 81 (T): C 173.100 173.100 173.626 -0.526 RESID 81 (T): CA 62.460 62.460 61.718 0.743 RESID 81 (T): CB 68.200 68.200 68.211 -0.011 RESID 81 (T): H 8.840 8.840 8.800 0.040 RESID 82 (V): N 132.160 132.160 125.353 6.807 RESID 82 (V): HA 4.449 4.449 4.782 -0.333 RESID 82 (V): C 175.100 175.100 175.639 -0.539 RESID 82 (V): CA 61.760 61.760 60.431 1.329 RESID 82 (V): CB 31.200 31.200 31.517 -0.317 RESID 82 (V): H 9.520 9.520 7.733 1.787 RESID 83 (H): N 123.860 123.860 120.885 2.975 RESID 83 (H): HA 5.009 5.009 4.881 0.128 RESID 83 (H): C 173.500 173.500 172.996 0.504 RESID 83 (H): CA 55.300 55.300 54.299 1.001 RESID 83 (H): CB 33.400 33.400 32.611 0.790 RESID 83 (H): H 8.740 8.740 8.051 0.689 RESID 84 (L): N 121.600 121.600 124.409 -2.809 RESID 84 (L): HA 5.420 5.420 5.003 0.417 RESID 84 (L): C 176.500 176.500 175.316 1.184 RESID 84 (L): CA 53.790 53.790 54.400 -0.610 RESID 84 (L): CB 44.740 44.740 43.230 1.510 RESID 84 (L): H 8.850 8.850 8.466 0.384 RESID 85 (A): N 128.800 128.800 130.226 -1.426 RESID 85 (A): HA 4.750 4.750 4.737 0.013 RESID 85 (A): C 177.000 177.000 176.758 0.242 RESID 85 (A): CA 51.480 51.480 51.662 -0.182 RESID 85 (A): CB 20.910 20.910 21.076 -0.166 RESID 85 (A): H 9.230 9.230 8.980 0.250 RESID 86 (N): HA 4.430 4.430 4.351 0.079 RESID 86 (N): C 175.400 175.400 175.334 0.066 RESID 86 (N): CA 54.140 54.140 53.965 0.175 RESID 86 (N): CB 37.550 37.550 37.161 0.389 RESID 87 (G): N 103.430 103.430 101.190 2.240 RESID 87 (G): C 173.800 173.800 173.927 -0.127 RESID 87 (G): CA 45.670 45.670 45.315 0.355 RESID 87 (G): H 8.620 8.620 8.473 0.147 RESID 88 (K): N 120.490 120.490 119.371 1.119 RESID 88 (K): HA 5.120 5.120 4.977 0.143 RESID 88 (K): C 175.500 175.500 174.417 1.083 RESID 88 (K): CA 55.140 55.140 54.718 0.422 RESID 88 (K): CB 34.610 34.610 35.001 -0.391 RESID 88 (K): H 7.880 7.880 7.617 0.263 RESID 89 (L): N 124.420 124.420 123.380 1.040 RESID 89 (L): HA 4.730 4.730 4.566 0.164 RESID 89 (L): C 176.700 176.700 175.131 1.569 RESID 89 (L): CA 54.500 54.500 53.820 0.680 RESID 89 (L): CB 44.150 44.150 43.273 0.877 RESID 89 (L): H 8.780 8.780 8.365 0.415 RESID 90 (V): N 122.500 122.500 122.839 -0.339 RESID 90 (V): HA 5.420 5.420 4.151 1.269 RESID 90 (V): C 175.200 175.200 173.981 1.219 RESID 90 (V): CA 60.350 60.350 61.138 -0.788 RESID 90 (V): CB 35.930 35.930 32.873 3.058 RESID 90 (V): H 9.050 9.050 8.617 0.433 RESID 91 (C): N 123.100 123.100 128.216 -5.116 RESID 91 (C): HA 5.370 5.370 4.769 0.601 RESID 91 (C): C 172.700 172.700 173.353 -0.653 RESID 91 (C): CA 55.230 55.230 57.727 -2.497 RESID 91 (C): CB 42.970 42.970 27.106 15.864 RESID 91 (C): H 8.820 8.820 8.506 0.314 RESID 92 (K): N 128.900 128.900 126.199 2.701 RESID 92 (K): HA 5.000 5.000 4.573 0.427 RESID 92 (K): C 174.270 174.270 175.441 -1.171 RESID 92 (K): CA 55.360 55.360 55.204 0.156 RESID 92 (K): CB 35.960 35.960 34.855 1.105 RESID 92 (K): H 9.450 9.450 8.325 1.125 RESID 93 (S): N 119.300 119.300 120.397 -1.097 RESID 93 (S): HA 4.710 4.710 4.801 -0.091 RESID 93 (S): C 174.200 174.200 175.105 -0.905 RESID 93 (S): CA 55.430 55.430 56.913 -1.483 RESID 93 (S): CB 66.460 66.460 65.072 1.388 RESID 93 (S): H 8.620 8.620 8.665 -0.045 RESID 94 (E): N 119.900 119.900 121.142 -1.242 RESID 94 (E): HA 4.090 4.090 4.336 -0.246 RESID 94 (E): C 177.600 177.600 176.642 0.958 RESID 94 (E): CA 59.440 59.440 58.876 0.564 RESID 94 (E): CB 29.360 29.360 29.774 -0.414 RESID 94 (E): H 8.670 8.670 8.522 0.148 RESID 95 (K): N 113.500 113.500 117.817 -4.317 RESID 95 (K): HA 4.430 4.430 4.104 0.326 RESID 95 (K): C 175.980 175.980 174.805 1.175 RESID 95 (K): CA 56.180 56.180 55.981 0.199 RESID 95 (K): CB 35.220 35.220 32.762 2.458 RESID 95 (K): H 8.300 8.300 7.874 0.426 RESID 96 (F): N 113.270 113.270 115.363 -2.093 RESID 96 (F): HA 5.860 5.860 4.523 1.337 RESID 96 (F): C 173.900 173.900 173.971 -0.071 RESID 96 (F): CA 55.890 55.890 56.002 -0.112 RESID 96 (F): CB 43.560 43.560 42.186 1.374 RESID 96 (F): H 7.000 7.000 7.450 -0.450 RESID 97 (S): N 112.050 112.050 113.429 -1.379 RESID 97 (S): HA 5.220 5.220 4.709 0.511 RESID 97 (S): C 172.560 172.560 172.745 -0.185 RESID 97 (S): CA 57.870 57.870 58.225 -0.355 RESID 97 (S): CB 65.990 65.990 65.416 0.574 RESID 97 (S): H 8.790 8.790 8.596 0.194 RESID 98 (H): N 126.300 126.300 123.521 2.779 RESID 98 (H): HA 5.190 5.190 5.120 0.070 RESID 98 (H): C 174.500 174.500 173.317 1.183 RESID 98 (H): CA 56.260 56.260 54.730 1.530 RESID 98 (H): CB 36.270 36.270 32.844 3.426 RESID 98 (H): H 9.190 9.190 9.015 0.175 RESID 99 (E): N 126.670 126.670 127.575 -0.905 RESID 99 (E): HA 5.390 5.390 4.601 0.789 RESID 99 (E): C 175.400 175.400 175.474 -0.074 RESID 99 (E): CA 55.000 55.000 55.817 -0.817 RESID 99 (E): CB 34.000 34.000 31.506 2.494 RESID 99 (E): H 8.350 8.350 8.746 -0.396 RESID 101 (E): N 125.500 125.500 124.080 1.420 RESID 101 (E): HA 5.160 5.160 4.737 0.423 RESID 101 (E): CA 54.090 54.090 54.443 -0.353 RESID 101 (E): CB 34.800 34.800 32.759 2.041 RESID 101 (E): H 8.900 8.900 8.108 0.792 RESID 102 (V): N 124.420 124.420 127.033 -2.613 RESID 102 (V): HA 4.630 4.630 4.071 0.559 RESID 102 (V): C 175.200 175.200 175.911 -0.711 RESID 102 (V): CA 61.380 61.380 61.585 -0.205 RESID 102 (V): CB 34.100 34.100 31.747 2.353 RESID 102 (V): H 8.790 8.790 8.772 0.018 RESID 103 (K): N 129.480 129.480 129.290 0.190 RESID 103 (K): HA 4.570 4.570 4.504 0.066 RESID 103 (K): C 176.500 176.500 176.818 -0.318 RESID 103 (K): CA 55.340 55.340 55.131 0.209 RESID 103 (K): CB 33.760 33.760 31.841 1.919 RESID 103 (K): H 8.950 8.950 9.111 -0.161 RESID 104 (G): N 116.700 116.700 114.386 2.314 RESID 104 (G): C 174.500 174.500 174.777 -0.277 RESID 104 (G): CA 47.680 47.680 46.570 1.110 RESID 104 (G): H 9.140 9.140 8.407 0.733 RESID 105 (N): N 125.540 125.540 124.331 1.209 RESID 105 (N): HA 5.000 5.000 5.011 -0.011 RESID 105 (N): CA 53.130 53.130 53.041 0.089 RESID 105 (N): CB 39.060 39.060 40.119 -1.059 RESID 105 (N): H 9.030 9.030 8.439 0.591 RESID 106 (E): N 120.480 120.480 120.284 0.196 RESID 106 (E): HA 5.550 5.550 5.240 0.310 RESID 106 (E): CA 55.550 55.550 55.287 0.263 RESID 106 (E): CB 33.160 33.160 33.387 -0.227 RESID 106 (E): H 8.100 8.100 7.721 0.379 RESID 107 (M): N 124.080 124.080 124.957 -0.877 RESID 107 (M): HA 5.120 5.120 5.199 -0.079 RESID 107 (M): CA 53.700 53.700 54.099 -0.399 RESID 107 (M): CB 36.800 36.800 36.037 0.763 RESID 107 (M): H 8.930 8.930 9.318 -0.388 RESID 108 (V): N 126.820 126.820 127.349 -0.529 RESID 108 (V): HA 5.250 5.250 4.595 0.655 RESID 108 (V): CA 61.340 61.340 61.201 0.139 RESID 108 (V): CB 34.900 34.900 32.100 2.800 RESID 108 (V): H 9.017 9.017 8.987 0.030 RESID 109 (E): N 128.300 128.300 128.682 -0.382 RESID 109 (E): HA 5.040 5.040 4.949 0.091 RESID 109 (E): C 174.410 174.410 175.885 -1.475 RESID 109 (E): CA 54.440 54.440 54.979 -0.539 RESID 109 (E): CB 34.760 34.760 32.791 1.969 RESID 109 (E): H 9.100 9.100 8.673 0.427 RESID 110 (T): N 120.760 120.760 117.069 3.691 RESID 110 (T): HA 4.850 4.850 4.525 0.325 RESID 110 (T): C 174.900 174.900 173.125 1.775 RESID 110 (T): CA 61.980 61.980 62.151 -0.171 RESID 110 (T): CB 69.520 69.520 69.127 0.393 RESID 110 (T): H 8.876 8.876 8.164 0.712 RESID 111 (I): N 131.030 131.030 126.778 4.252 RESID 111 (I): HA 5.240 5.240 5.095 0.145 RESID 111 (I): C 174.600 174.600 175.096 -0.496 RESID 111 (I): CA 60.310 60.310 59.092 1.218 RESID 111 (I): CB 41.220 41.220 40.599 0.621 RESID 111 (I): H 9.490 9.490 8.017 1.473 RESID 112 (T): N 122.800 122.800 118.224 4.576 RESID 112 (T): HA 5.960 5.960 4.992 0.968 RESID 112 (T): C 174.370 174.370 173.334 1.036 RESID 112 (T): CA 61.180 61.180 61.943 -0.763 RESID 112 (T): CB 71.250 71.250 70.359 0.891 RESID 112 (T): H 9.490 9.490 8.184 1.306 RESID 113 (F): N 124.980 124.980 124.258 0.722 RESID 113 (F): HA 4.820 4.820 4.836 -0.016 RESID 113 (F): C 175.700 175.700 175.897 -0.197 RESID 113 (F): CA 58.800 58.800 58.047 0.753 RESID 113 (F): CB 43.480 43.480 43.510 -0.030 RESID 113 (F): H 9.000 9.000 8.681 0.319 RESID 114 (G): N 116.550 116.550 111.340 5.210 RESID 114 (G): C 175.300 175.300 174.693 0.607 RESID 114 (G): CA 46.840 46.840 45.878 0.962 RESID 114 (G): H 8.410 8.410 9.302 -0.892 RESID 115 (G): N 105.640 105.640 106.758 -1.118 RESID 115 (G): C 174.200 174.200 173.806 0.394 RESID 115 (G): CA 44.890 44.890 44.901 -0.011 RESID 115 (G): H 8.560 8.560 8.186 0.374 RESID 116 (V): N 123.600 123.600 121.073 2.527 RESID 116 (V): HA 4.310 4.310 4.345 -0.035 RESID 116 (V): C 174.640 174.640 174.983 -0.343 RESID 116 (V): CA 62.250 62.250 60.891 1.359 RESID 116 (V): CB 34.170 34.170 34.559 -0.389 RESID 116 (V): H 8.164 8.164 7.773 0.391 RESID 117 (T): N 123.270 123.270 123.622 -0.352 RESID 117 (T): HA 5.250 5.250 4.619 0.631 RESID 117 (T): C 173.800 173.800 173.701 0.099 RESID 117 (T): CA 61.900 61.900 61.960 -0.060 RESID 117 (T): CB 70.450 70.450 68.469 1.981 RESID 117 (T): H 8.770 8.770 8.562 0.208 RESID 118 (L): N 132.800 132.800 129.981 2.819 RESID 118 (L): HA 4.880 4.880 4.473 0.407 RESID 118 (L): C 175.200 175.200 174.828 0.372 RESID 118 (L): CA 53.570 53.570 53.027 0.543 RESID 118 (L): CB 44.730 44.730 42.010 2.720 RESID 118 (L): H 9.700 9.700 7.894 1.806 RESID 119 (I): N 124.980 124.980 128.306 -3.326 RESID 119 (I): HA 5.240 5.240 4.056 1.184 RESID 119 (I): C 175.900 175.900 175.663 0.237 RESID 119 (I): CA 59.340 59.340 61.659 -2.319 RESID 119 (I): CB 39.550 39.550 37.697 1.853 RESID 119 (I): H 7.800 7.800 7.859 -0.059 RESID 120 (R): N 126.110 126.110 127.802 -1.692 RESID 120 (R): HA 5.040 5.040 4.672 0.368 RESID 120 (R): C 175.300 175.300 174.480 0.820 RESID 120 (R): CA 54.990 54.990 54.943 0.047 RESID 120 (R): CB 34.760 34.760 34.434 0.326 RESID 120 (R): H 9.400 9.400 8.206 1.194 RESID 121 (R): N 126.600 126.600 122.362 4.238 RESID 121 (R): HA 5.350 5.350 4.834 0.516 RESID 121 (R): C 175.020 175.020 174.941 0.079 RESID 121 (R): CA 55.250 55.250 55.302 -0.052 RESID 121 (R): CB 31.830 31.830 32.532 -0.702 RESID 121 (R): H 9.110 9.110 8.093 1.017 RESID 122 (S): N 118.200 118.200 120.600 -2.400 RESID 122 (S): HA 5.730 5.730 5.887 -0.157 RESID 122 (S): C 173.010 173.010 173.887 -0.877 RESID 122 (S): CA 58.100 58.100 56.675 1.425 RESID 122 (S): CB 66.850 66.850 65.820 1.030 RESID 122 (S): H 9.290 9.290 9.319 -0.029 RESID 123 (K): N 120.480 120.480 121.566 -1.086 RESID 123 (K): HA 5.780 5.780 5.356 0.424 RESID 123 (K): C 175.600 175.600 175.719 -0.119 RESID 123 (K): CA 54.130 54.130 54.682 -0.552 RESID 123 (K): CB 36.330 36.330 36.195 0.135 RESID 123 (K): H 8.650 8.650 9.367 -0.717 RESID 124 (R): N 124.980 124.980 125.354 -0.374 RESID 124 (R): HA 3.940 3.940 4.661 -0.721 RESID 124 (R): C 176.500 176.500 175.957 0.543 RESID 124 (R): CA 56.900 56.900 55.816 1.084 RESID 124 (R): CB 30.380 30.380 31.630 -1.250 RESID 124 (R): H 8.200 8.200 8.995 -0.795 N HA C CA CB H RESID 3 (S): -3.675 0.045 -0.156 0.708 1.615 -0.068 RESID 4 (G): -1.994 ----- 0.128 -1.425 ----- 0.401 RESID 5 (T): 4.793 -0.110 -0.314 1.978 -1.310 0.405 RESID 6 (W): 0.712 -0.101 ----- -0.216 0.989 0.646 RESID 7 (Q): ----- 0.275 1.351 -0.317 1.534 ----- RESID 8 (V): 2.247 -0.501 ----- 1.948 -0.550 0.117 RESID 9 (Y): 0.967 0.166 1.359 1.036 -0.074 0.332 RESID 10 (A): -0.669 0.156 0.075 -0.863 1.297 -0.929 RESID 11 (Q): -0.540 0.731 -0.954 -1.208 3.739 0.004 RESID 12 (E): 3.519 0.139 -1.218 0.093 1.029 0.668 RESID 13 (N): -2.737 0.062 0.839 0.428 0.054 0.223 RESID 14 (Y): -5.699 -0.042 -0.123 -1.469 -0.393 -0.630 RESID 15 (E): -0.047 -0.438 0.058 1.372 -0.093 -0.177 RESID 16 (E): -0.735 -0.229 0.320 1.383 -0.768 0.587 RESID 17 (F): 4.256 -0.319 -0.590 2.737 1.396 0.967 RESID 18 (L): -2.348 0.300 0.067 0.358 0.047 0.359 RESID 19 (K): -1.098 -0.040 0.616 -0.017 0.132 0.183 RESID 20 (A): 6.102 -0.074 0.548 1.426 -0.585 0.739 RESID 21 (L): -0.008 -0.594 0.029 1.507 0.963 0.386 RESID 22 (A): -0.548 0.034 0.102 -0.396 -0.710 0.528 RESID 23 (L): -0.482 -0.058 -0.477 2.110 -1.249 -0.409 RESID 24 (P): ----- -0.072 0.410 0.627 0.026 ----- RESID 25 (E): -1.875 0.019 -0.470 -0.093 0.340 -0.166 RESID 26 (D): -0.809 -0.039 -0.330 0.140 -0.471 0.382 RESID 27 (L): 2.301 0.067 -0.098 0.214 -0.150 -0.225 RESID 28 (I): 0.188 -0.190 -0.727 1.369 -0.448 -0.148 RESID 29 (K): -0.151 -0.134 0.567 1.074 0.058 -0.006 RESID 30 (M): -0.901 -0.128 -0.472 -0.091 -0.638 -0.197 RESID 31 (A): -2.027 0.096 ----- -1.226 1.033 -0.170 RESID 32 (R): 4.819 0.145 -0.777 1.903 0.421 0.098 RESID 33 (D): 1.314 0.279 0.165 0.318 -0.175 0.642 RESID 34 (I): -1.705 -0.034 0.908 -0.166 -0.932 -0.332 RESID 35 (K): 3.039 -0.168 -0.735 -1.004 -0.150 0.312 RESID 36 (P): ----- 0.102 ----- 0.645 0.141 ----- RESID 37 (I): ----- 0.463 0.467 1.136 0.325 ----- RESID 38 (V): 0.017 0.764 0.059 0.052 3.356 0.268 RESID 39 (E): -0.518 0.782 1.079 -1.804 0.640 1.291 RESID 40 (I): 0.389 -0.009 2.828 1.784 -1.827 0.986 RESID 41 (Q): 1.490 -0.075 0.323 1.086 0.348 0.452 RESID 42 (Q): 2.612 -0.214 -0.735 0.195 -0.847 -0.072 RESID 43 (K): 10.327 0.065 0.139 -0.785 -0.208 0.468 RESID 44 (G): 4.964 ----- 0.164 1.404 ----- 0.291 RESID 45 (D): 3.946 -0.104 -0.083 0.033 -2.247 0.526 RESID 46 (D): -1.544 -0.026 0.052 -0.809 -0.066 0.151 RESID 47 (F): -0.663 0.305 1.555 1.406 1.858 0.115 RESID 48 (V): 0.478 0.005 0.942 1.177 1.378 -0.270 RESID 49 (V): -1.889 0.368 0.345 0.323 1.121 -0.009 RESID 50 (T): 2.870 0.499 0.195 -0.236 0.919 0.447 RESID 51 (S): -1.289 0.592 0.289 -0.016 1.202 0.480 RESID 52 (K): -2.159 0.855 0.783 0.373 2.168 1.028 RESID 53 (T): -0.243 0.111 -1.032 0.571 -1.020 1.012 RESID 54 (P): ----- -0.140 0.378 1.938 0.756 ----- RESID 55 (R): -3.131 -0.019 0.060 -0.229 1.079 0.345 RESID 56 (Q): -1.176 0.340 0.436 -0.747 1.751 -0.328 RESID 57 (T): -3.047 0.280 -0.213 0.119 2.159 0.093 RESID 58 (V): 0.563 -0.094 0.058 1.984 1.113 0.125 RESID 59 (T): 6.194 0.354 -0.302 0.681 0.506 0.523 RESID 60 (N): -1.132 0.170 -0.356 0.153 2.495 0.000 RESID 61 (S): -1.450 -0.067 0.040 0.572 -0.851 0.163 RESID 62 (F): 0.046 0.165 -0.348 -0.179 -0.812 -0.529 RESID 63 (T): 2.324 0.598 0.732 -0.655 2.660 0.970 RESID 64 (L): -1.465 0.574 -0.545 -0.346 0.643 0.324 RESID 65 (G): -4.699 ----- -0.235 0.870 ----- -0.063 RESID 66 (K): 1.629 0.198 1.149 -0.115 -1.007 -0.080 RESID 67 (E): 8.512 -0.208 -0.732 3.528 -0.333 0.428 RESID 68 (A): 0.972 0.157 0.768 0.093 0.083 0.523 RESID 69 (D): -1.819 0.298 -1.837 0.357 0.615 -0.253 RESID 70 (I): 4.184 -0.204 0.598 -1.613 -1.530 0.218 RESID 71 (T): 6.122 0.253 0.195 0.193 -0.784 0.888 RESID 72 (T): -2.143 -0.111 0.736 1.020 0.145 0.547 RESID 73 (M): -0.715 -0.389 0.538 2.108 3.159 1.698 RESID 74 (D): -5.730 0.289 -1.802 -1.722 -3.290 1.142 RESID 75 (G): -1.201 ----- 1.482 1.079 ----- 0.006 RESID 76 (K): 0.436 -0.065 -0.074 0.249 -2.151 0.512 RESID 77 (K): -4.151 0.739 0.046 -0.774 1.204 -0.281 RESID 78 (L): -1.935 0.123 -0.005 -0.802 0.480 0.984 RESID 79 (K): -1.650 0.659 1.340 -0.327 2.980 -0.110 RESID 80 (C): -8.393 -0.048 -0.657 -1.424 16.347 -0.244 RESID 81 (T): -4.621 -0.065 -0.526 0.743 -0.011 0.040 RESID 82 (V): 6.807 -0.333 -0.539 1.329 -0.317 1.787 RESID 83 (H): 2.975 0.128 0.504 1.001 0.790 0.689 RESID 84 (L): -2.809 0.417 1.184 -0.610 1.510 0.384 RESID 85 (A): -1.426 0.013 0.242 -0.182 -0.166 0.250 RESID 86 (N): ----- 0.079 0.066 0.175 0.389 ----- RESID 87 (G): 2.240 ----- -0.127 0.355 ----- 0.147 RESID 88 (K): 1.119 0.143 1.083 0.422 -0.391 0.263 RESID 89 (L): 1.040 0.164 1.569 0.680 0.877 0.415 RESID 90 (V): -0.339 1.269 1.219 -0.788 3.058 0.433 RESID 91 (C): -5.116 0.601 -0.653 -2.497 15.864 0.314 RESID 92 (K): 2.701 0.427 -1.171 0.156 1.105 1.125 RESID 93 (S): -1.097 -0.091 -0.905 -1.483 1.388 -0.045 RESID 94 (E): -1.242 -0.246 0.958 0.564 -0.414 0.148 RESID 95 (K): -4.317 0.326 1.175 0.199 2.458 0.426 RESID 96 (F): -2.093 1.337 -0.071 -0.112 1.374 -0.450 RESID 97 (S): -1.379 0.511 -0.185 -0.355 0.574 0.194 RESID 98 (H): 2.779 0.070 1.183 1.530 3.426 0.175 RESID 99 (E): -0.905 0.789 -0.074 -0.817 2.494 -0.396 RESID 101 (E): 1.420 0.423 ----- -0.353 2.041 0.792 RESID 102 (V): -2.613 0.559 -0.711 -0.205 2.353 0.018 RESID 103 (K): 0.190 0.066 -0.318 0.209 1.919 -0.161 RESID 104 (G): 2.314 ----- -0.277 1.110 ----- 0.733 RESID 105 (N): 1.209 -0.011 ----- 0.089 -1.059 0.591 RESID 106 (E): 0.196 0.310 ----- 0.263 -0.227 0.379 RESID 107 (M): -0.877 -0.079 ----- -0.399 0.763 -0.388 RESID 108 (V): -0.529 0.655 ----- 0.139 2.800 0.030 RESID 109 (E): -0.382 0.091 -1.475 -0.539 1.969 0.427 RESID 110 (T): 3.691 0.325 1.775 -0.171 0.393 0.712 RESID 111 (I): 4.252 0.145 -0.496 1.218 0.621 1.473 RESID 112 (T): 4.576 0.968 1.036 -0.763 0.891 1.306 RESID 113 (F): 0.722 -0.016 -0.197 0.753 -0.030 0.319 RESID 114 (G): 5.210 ----- 0.607 0.962 ----- -0.892 RESID 115 (G): -1.118 ----- 0.394 -0.011 ----- 0.374 RESID 116 (V): 2.527 -0.035 -0.343 1.359 -0.389 0.391 RESID 117 (T): -0.352 0.631 0.099 -0.060 1.981 0.208 RESID 118 (L): 2.819 0.407 0.372 0.543 2.720 1.806 RESID 119 (I): -3.326 1.184 0.237 -2.319 1.853 -0.059 RESID 120 (R): -1.692 0.368 0.820 0.047 0.326 1.194 RESID 121 (R): 4.238 0.516 0.079 -0.052 -0.702 1.017 RESID 122 (S): -2.400 -0.157 -0.877 1.425 1.030 -0.029 RESID 123 (K): -1.086 0.424 -0.119 -0.552 0.135 -0.717 RESID 124 (R): -0.374 -0.721 0.543 1.084 -1.250 -0.795 DATA CS_STAT_INFO N RMS: 3.047 ppm Count: 115 Average Difference: -0.218 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 129 Average Difference: -0.170 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.772 ppm Count: 113 Average Difference: -0.131 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 122 Average Difference: -0.270 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 2.557 ppm Count: 114 Average Difference: -0.822 +/- 2.432 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 115 Average Difference: -0.295 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.751 -0.291 RESID 2 (F): C 175.900 175.900 176.935 -1.035 RESID 2 (F): CA 61.170 61.170 59.239 1.931 RESID 2 (F): CB 40.690 40.690 39.713 0.977 RESID 3 (S): N 111.380 111.380 114.812 -3.432 RESID 3 (S): HA 4.420 4.420 4.393 0.027 RESID 3 (S): C 174.700 174.700 174.940 -0.240 RESID 3 (S): CA 60.000 60.000 59.838 0.162 RESID 3 (S): CB 64.140 64.140 62.585 1.555 RESID 3 (S): H 7.968 7.968 7.944 0.024 RESID 4 (G): N 111.480 111.480 112.742 -1.262 RESID 4 (G): C 171.800 171.800 171.944 -0.144 RESID 4 (G): CA 44.150 44.150 45.467 -1.317 RESID 4 (G): H 9.080 9.080 8.995 0.085 RESID 5 (T): N 117.770 117.770 113.212 4.558 RESID 5 (T): HA 4.980 4.980 5.071 -0.091 RESID 5 (T): C 173.190 173.190 173.040 0.150 RESID 5 (T): CA 62.930 62.930 60.438 2.492 RESID 5 (T): CB 69.310 69.310 70.328 -1.018 RESID 5 (T): H 8.270 8.270 7.885 0.385 RESID 6 (W): N 127.500 127.500 125.601 1.899 RESID 6 (W): HA 5.130 5.130 5.220 -0.090 RESID 6 (W): CA 55.300 55.300 55.439 -0.139 RESID 6 (W): CB 32.290 32.290 31.573 0.717 RESID 6 (W): H 9.560 9.560 9.049 0.511 RESID 7 (Q): HA 4.970 4.970 4.819 0.151 RESID 7 (Q): C 175.900 175.900 174.395 1.505 RESID 7 (Q): CA 54.720 54.720 54.082 0.638 RESID 7 (Q): CB 32.400 32.400 30.558 1.842 RESID 8 (V): N 131.400 131.400 127.776 3.624 RESID 8 (V): HA 4.450 4.450 4.593 -0.143 RESID 8 (V): CA 63.500 63.500 61.118 2.382 RESID 8 (V): CB 32.300 32.300 32.850 -0.550 RESID 8 (V): H 8.270 8.270 8.619 -0.349 RESID 9 (Y): N 123.300 123.300 122.078 1.222 RESID 9 (Y): HA 5.140 5.140 4.828 0.312 RESID 9 (Y): C 174.600 174.600 172.643 1.957 RESID 9 (Y): CA 56.600 56.600 55.613 0.987 RESID 9 (Y): CB 40.880 40.880 40.006 0.874 RESID 9 (Y): H 9.570 9.570 8.953 0.617 RESID 10 (A): N 125.800 125.800 124.665 1.135 RESID 10 (A): HA 4.680 4.680 4.404 0.276 RESID 10 (A): C 175.200 175.200 175.456 -0.256 RESID 10 (A): CA 51.780 51.780 52.048 -0.268 RESID 10 (A): CB 22.070 22.070 21.457 0.613 RESID 10 (A): H 7.330 7.330 8.080 -0.750 RESID 11 (Q): N 118.300 118.300 120.112 -1.812 RESID 11 (Q): HA 5.370 5.370 4.562 0.808 RESID 11 (Q): C 174.700 174.700 175.847 -1.147 RESID 11 (Q): CA 54.460 54.460 55.447 -0.987 RESID 11 (Q): CB 32.870 32.870 28.558 4.312 RESID 11 (Q): H 8.700 8.700 8.666 0.034 RESID 12 (E): N 123.800 123.800 120.052 3.748 RESID 12 (E): HA 4.600 4.600 4.426 0.174 RESID 12 (E): C 175.700 175.700 176.746 -1.046 RESID 12 (E): CA 55.300 55.300 55.159 0.141 RESID 12 (E): CB 31.760 31.760 30.854 0.906 RESID 12 (E): H 9.130 9.130 8.097 1.033 RESID 13 (N): N 117.550 117.550 117.828 -0.278 RESID 13 (N): HA 4.790 4.790 4.604 0.186 RESID 13 (N): C 175.600 175.600 175.936 -0.336 RESID 13 (N): CA 54.100 54.100 53.430 0.670 RESID 13 (N): CB 37.100 37.100 37.295 -0.195 RESID 13 (N): H 9.130 9.130 8.838 0.292 RESID 14 (Y): N 118.280 118.280 122.714 -4.434 RESID 14 (Y): HA 4.360 4.360 4.077 0.283 RESID 14 (Y): C 176.500 176.500 176.797 -0.297 RESID 14 (Y): CA 60.590 60.590 62.582 -1.992 RESID 14 (Y): CB 39.450 39.450 38.839 0.611 RESID 14 (Y): H 7.900 7.900 7.662 0.238 RESID 15 (E): N 118.600 118.600 117.214 1.386 RESID 15 (E): HA 3.550 3.550 4.049 -0.499 RESID 15 (E): C 178.500 178.500 178.533 -0.033 RESID 15 (E): CA 61.170 61.170 59.306 1.864 RESID 15 (E): CB 28.700 28.700 28.888 -0.188 RESID 15 (E): H 8.960 8.960 9.018 -0.058 RESID 16 (E): N 118.800 118.800 119.580 -0.780 RESID 16 (E): HA 3.880 3.880 4.183 -0.303 RESID 16 (E): C 178.600 178.600 178.510 0.090 RESID 16 (E): CA 60.300 60.300 58.228 2.072 RESID 16 (E): CB 28.600 28.600 29.772 -1.172 RESID 16 (E): H 9.090 9.090 8.045 1.045 RESID 17 (F): N 124.200 124.200 121.331 2.869 RESID 17 (F): HA 3.960 3.960 4.211 -0.251 RESID 17 (F): C 176.400 176.400 176.779 -0.379 RESID 17 (F): CA 62.350 62.350 59.669 2.681 RESID 17 (F): CB 40.380 40.380 38.951 1.429 RESID 17 (F): H 8.410 8.410 8.371 0.039 RESID 18 (L): N 116.400 116.400 118.264 -1.864 RESID 18 (L): HA 3.780 3.780 3.450 0.330 RESID 18 (L): C 178.800 178.800 178.609 0.191 RESID 18 (L): CA 58.240 58.240 57.856 0.384 RESID 18 (L): CB 41.220 41.220 41.187 0.033 RESID 18 (L): H 8.200 8.200 7.729 0.470 RESID 19 (K): N 116.590 116.590 117.046 -0.456 RESID 19 (K): HA 4.040 4.040 4.076 -0.036 RESID 19 (K): C 179.800 179.800 178.920 0.880 RESID 19 (K): CA 58.820 58.820 58.722 0.098 RESID 19 (K): CB 32.150 32.150 32.047 0.103 RESID 19 (K): H 7.790 7.790 7.648 0.142 RESID 20 (A): N 126.110 126.110 120.610 5.500 RESID 20 (A): HA 4.160 4.160 4.296 -0.136 RESID 20 (A): C 178.600 178.600 177.689 0.911 RESID 20 (A): CA 55.300 55.300 53.623 1.677 RESID 20 (A): CB 17.700 17.700 18.736 -1.036 RESID 20 (A): H 7.990 7.990 7.250 0.740 RESID 21 (L): N 117.110 117.110 117.408 -0.298 RESID 21 (L): HA 3.688 3.688 4.347 -0.659 RESID 21 (L): C 176.100 176.100 175.725 0.375 RESID 21 (L): CA 55.400 55.400 53.621 1.779 RESID 21 (L): CB 42.700 42.700 41.601 1.099 RESID 21 (L): H 7.380 7.380 7.253 0.127 RESID 22 (A): N 118.800 118.800 118.853 -0.053 RESID 22 (A): HA 3.985 3.985 3.931 0.054 RESID 22 (A): C 177.000 177.000 176.811 0.189 RESID 22 (A): CA 52.370 52.370 52.693 -0.323 RESID 22 (A): CB 15.960 15.960 16.798 -0.838 RESID 22 (A): H 7.920 7.920 7.276 0.644 RESID 23 (L): N 118.470 118.470 119.129 -0.659 RESID 23 (L): HA 4.425 4.425 4.416 0.009 RESID 23 (L): C 174.500 174.500 175.235 -0.735 RESID 23 (L): CA 54.130 54.130 52.597 1.533 RESID 23 (L): CB 41.220 41.220 42.027 -0.807 RESID 23 (L): H 6.950 6.950 7.362 -0.412 RESID 24 (P): HA 4.475 4.475 4.479 -0.004 RESID 24 (P): C 177.500 177.500 177.453 0.047 RESID 24 (P): CA 62.940 62.940 62.870 0.070 RESID 24 (P): CB 32.600 32.600 32.111 0.489 RESID 25 (E): N 122.500 122.500 124.006 -1.506 RESID 25 (E): HA 3.860 3.860 3.807 0.053 RESID 25 (E): C 177.900 177.900 178.291 -0.391 RESID 25 (E): CA 60.100 60.100 60.130 -0.030 RESID 25 (E): CB 29.690 29.690 29.258 0.433 RESID 25 (E): H 8.840 8.840 8.894 -0.054 RESID 26 (D): N 117.110 117.110 118.681 -1.571 RESID 26 (D): HA 4.360 4.360 4.447 -0.087 RESID 26 (D): C 177.900 177.900 178.406 -0.506 RESID 26 (D): CA 57.080 57.080 56.912 0.168 RESID 26 (D): CB 40.040 40.040 40.709 -0.669 RESID 26 (D): H 8.920 8.920 8.450 0.470 RESID 27 (L): N 121.990 121.990 120.913 1.077 RESID 27 (L): HA 4.270 4.270 4.182 0.088 RESID 27 (L): C 178.070 178.070 178.148 -0.078 RESID 27 (L): CA 57.650 57.650 57.317 0.333 RESID 27 (L): CB 42.230 42.230 42.320 -0.090 RESID 27 (L): H 7.220 7.220 7.499 -0.279 RESID 28 (I): N 120.350 120.350 119.942 0.408 RESID 28 (I): HA 3.317 3.317 3.507 -0.190 RESID 28 (I): C 177.400 177.400 178.038 -0.638 RESID 28 (I): CA 67.040 67.040 65.674 1.366 RESID 28 (I): CB 37.110 37.110 37.478 -0.368 RESID 28 (I): H 7.900 7.900 8.204 -0.304 RESID 29 (K): N 117.110 117.110 116.871 0.239 RESID 29 (K): HA 3.947 3.947 4.067 -0.120 RESID 29 (K): C 178.900 178.900 177.677 1.223 RESID 29 (K): CA 60.000 60.000 59.179 0.821 RESID 29 (K): CB 32.390 32.390 32.321 0.069 RESID 29 (K): H 7.850 7.850 7.657 0.193 RESID 30 (M): N 117.110 117.110 117.327 -0.217 RESID 30 (M): HA 4.320 4.320 4.500 -0.180 RESID 30 (M): C 177.500 177.500 177.928 -0.428 RESID 30 (M): CA 57.650 57.650 57.784 -0.134 RESID 30 (M): CB 32.970 32.970 33.862 -0.892 RESID 30 (M): H 7.450 7.450 7.518 -0.068 RESID 31 (A): N 120.480 120.480 122.197 -1.717 RESID 31 (A): HA 4.270 4.270 4.094 0.176 RESID 31 (A): CA 53.545 53.545 54.865 -1.320 RESID 31 (A): CB 19.290 19.290 18.585 0.705 RESID 31 (A): H 8.420 8.420 8.737 -0.317 RESID 32 (R): N 122.170 122.170 115.715 6.455 RESID 32 (R): HA 4.109 4.109 4.136 -0.027 RESID 32 (R): C 176.500 176.500 176.975 -0.475 RESID 32 (R): CA 61.170 61.170 58.574 2.596 RESID 32 (R): CB 30.600 30.600 30.003 0.597 RESID 32 (R): H 7.770 7.770 7.694 0.076 RESID 33 (D): N 116.550 116.550 118.377 -1.827 RESID 33 (D): HA 4.920 4.920 4.692 0.228 RESID 33 (D): C 175.900 175.900 176.181 -0.281 RESID 33 (D): CA 54.130 54.130 54.738 -0.608 RESID 33 (D): CB 41.760 41.760 43.138 -1.378 RESID 33 (D): H 8.330 8.330 7.784 0.546 RESID 34 (I): N 120.060 120.060 121.567 -1.507 RESID 34 (I): HA 4.120 4.120 3.924 0.196 RESID 34 (I): C 176.100 176.100 175.076 1.024 RESID 34 (I): CA 61.170 61.170 62.782 -1.612 RESID 34 (I): CB 37.860 37.860 38.150 -0.290 RESID 34 (I): H 7.240 7.240 7.696 -0.456 RESID 35 (K): N 131.170 131.170 127.942 3.228 RESID 35 (K): HA 4.700 4.700 4.775 -0.075 RESID 35 (K): C 173.700 173.700 174.154 -0.454 RESID 35 (K): CA 52.970 52.970 53.610 -0.640 RESID 35 (K): CB 32.750 32.750 32.640 0.110 RESID 35 (K): H 8.980 8.980 8.319 0.661 RESID 36 (P): HA 4.510 4.510 4.400 0.110 RESID 36 (P): CA 63.523 63.523 62.335 1.188 RESID 36 (P): CB 32.840 32.840 32.347 0.493 RESID 37 (I): HA 4.920 4.920 4.232 0.688 RESID 37 (I): C 175.500 175.500 175.295 0.205 RESID 37 (I): CA 60.588 60.588 60.213 0.375 RESID 37 (I): CB 40.630 40.630 39.654 0.976 RESID 38 (V): N 129.000 129.000 129.254 -0.254 RESID 38 (V): HA 5.120 5.120 4.315 0.805 RESID 38 (V): C 175.100 175.100 175.078 0.022 RESID 38 (V): CA 61.176 61.176 60.820 0.356 RESID 38 (V): CB 34.850 34.850 31.283 3.567 RESID 38 (V): H 9.540 9.540 9.170 0.370 RESID 39 (E): N 128.350 128.350 129.342 -0.992 RESID 39 (E): HA 5.440 5.440 4.656 0.784 RESID 39 (E): C 176.000 176.000 174.633 1.367 RESID 39 (E): CA 54.720 54.720 56.488 -1.768 RESID 39 (E): CB 32.410 32.410 30.935 1.475 RESID 39 (E): H 9.590 9.590 8.333 1.257 RESID 40 (I): N 126.110 126.110 126.860 -0.750 RESID 40 (I): HA 5.050 5.050 4.983 0.067 RESID 40 (I): C 175.800 175.800 173.108 2.692 RESID 40 (I): CA 61.330 61.330 58.849 2.481 RESID 40 (I): CB 40.160 40.160 41.958 -1.798 RESID 40 (I): H 9.630 9.630 8.798 0.832 RESID 41 (Q): N 128.360 128.360 126.980 1.380 RESID 41 (Q): HA 4.720 4.720 4.848 -0.128 RESID 41 (Q): C 173.900 173.900 173.239 0.661 RESID 41 (Q): CA 54.940 54.940 53.804 1.136 RESID 41 (Q): CB 31.820 31.820 31.954 -0.134 RESID 41 (Q): H 9.270 9.270 8.589 0.681 RESID 42 (Q): N 126.110 126.110 122.246 3.864 RESID 42 (Q): HA 4.380 4.380 4.608 -0.228 RESID 42 (Q): C 174.700 174.700 174.519 0.181 RESID 42 (Q): CA 54.150 54.150 53.737 0.413 RESID 42 (Q): CB 30.000 30.000 31.438 -1.438 RESID 42 (Q): H 8.250 8.250 8.330 -0.080 RESID 43 (K): N 130.610 130.610 121.298 9.312 RESID 43 (K): HA 4.460 4.460 4.456 0.004 RESID 43 (K): C 176.030 176.030 176.034 -0.004 RESID 43 (K): CA 55.306 55.306 55.764 -0.458 RESID 43 (K): CB 33.270 33.270 33.219 0.051 RESID 43 (K): H 8.820 8.820 8.668 0.152 RESID 44 (G): N 117.110 117.110 114.861 2.249 RESID 44 (G): C 174.300 174.300 174.494 -0.194 RESID 44 (G): CA 47.480 47.480 45.911 1.569 RESID 44 (G): H 8.940 8.940 8.211 0.729 RESID 45 (D): N 127.799 127.799 124.748 3.051 RESID 45 (D): HA 4.870 4.870 5.034 -0.164 RESID 45 (D): C 174.700 174.700 175.577 -0.877 RESID 45 (D): CA 54.719 54.719 54.720 -0.001 RESID 45 (D): CB 41.270 41.270 42.534 -1.264 RESID 45 (D): H 8.870 8.870 8.424 0.446 RESID 46 (D): N 120.480 120.480 121.919 -1.439 RESID 46 (D): HA 5.230 5.230 5.345 -0.115 RESID 46 (D): C 175.070 175.070 174.816 0.254 RESID 46 (D): CA 54.132 54.132 55.462 -1.330 RESID 46 (D): CB 41.570 41.570 42.024 -0.454 RESID 46 (D): H 8.060 8.060 7.593 0.467 RESID 47 (F): N 122.730 122.730 122.019 0.711 RESID 47 (F): HA 5.090 5.090 4.812 0.278 RESID 47 (F): C 176.400 176.400 174.480 1.920 RESID 47 (F): CA 56.420 56.420 55.789 0.631 RESID 47 (F): CB 44.150 44.150 42.565 1.585 RESID 47 (F): H 9.296 9.296 9.181 0.115 RESID 48 (V): N 121.690 121.690 121.723 -0.033 RESID 48 (V): HA 4.500 4.500 4.485 0.015 RESID 48 (V): C 175.700 175.700 174.600 1.100 RESID 48 (V): CA 62.930 62.930 61.701 1.229 RESID 48 (V): CB 34.670 34.670 32.859 1.811 RESID 48 (V): H 8.520 8.520 9.029 -0.509 RESID 49 (V): N 127.200 127.200 128.831 -1.631 RESID 49 (V): HA 5.250 5.250 4.527 0.723 RESID 49 (V): C 175.700 175.700 175.210 0.490 RESID 49 (V): CA 61.180 61.180 61.729 -0.549 RESID 49 (V): CB 34.660 34.660 33.020 1.640 RESID 49 (V): H 9.330 9.330 9.330 -0.000 RESID 50 (T): N 128.500 128.500 125.763 2.737 RESID 50 (T): HA 5.430 5.430 4.869 0.561 RESID 50 (T): C 173.810 173.810 173.406 0.404 RESID 50 (T): CA 61.530 61.530 61.846 -0.316 RESID 50 (T): CB 70.760 70.760 69.998 0.762 RESID 50 (T): H 9.730 9.730 9.457 0.273 RESID 51 (S): N 122.730 122.730 123.647 -0.917 RESID 51 (S): HA 5.430 5.430 4.851 0.579 RESID 51 (S): C 173.800 173.800 173.631 0.169 RESID 51 (S): CA 57.060 57.060 56.998 0.062 RESID 51 (S): CB 64.550 64.550 63.400 1.151 RESID 51 (S): H 9.190 9.190 9.122 0.068 RESID 52 (K): N 125.550 125.550 128.146 -2.596 RESID 52 (K): HA 5.310 5.310 4.438 0.872 RESID 52 (K): C 175.900 175.900 175.864 0.036 RESID 52 (K): CA 56.120 56.120 55.780 0.340 RESID 52 (K): CB 36.130 36.130 33.054 3.076 RESID 52 (K): H 9.490 9.490 8.597 0.893 RESID 53 (T): N 115.980 115.980 115.348 0.632 RESID 53 (T): HA 5.024 5.024 4.931 0.093 RESID 53 (T): C 173.400 173.400 173.253 0.147 RESID 53 (T): CA 59.140 59.140 57.877 1.263 RESID 53 (T): CB 69.300 69.300 71.045 -1.745 RESID 53 (T): H 8.760 8.760 7.742 1.018 RESID 54 (P): HA 4.350 4.350 4.281 0.069 RESID 54 (P): C 177.200 177.200 177.282 -0.082 RESID 54 (P): CA 66.458 66.458 64.717 1.741 RESID 54 (P): CB 32.400 32.400 31.912 0.488 RESID 55 (R): N 111.480 111.480 117.020 -5.540 RESID 55 (R): HA 4.510 4.510 4.395 0.115 RESID 55 (R): C 175.800 175.800 176.660 -0.860 RESID 55 (R): CA 55.893 55.893 57.162 -1.269 RESID 55 (R): CB 32.520 32.520 31.740 0.780 RESID 55 (R): H 8.010 8.010 7.801 0.209 RESID 56 (Q): N 118.230 118.230 116.378 1.852 RESID 56 (Q): HA 4.830 4.830 4.567 0.263 RESID 56 (Q): C 174.200 174.200 173.855 0.345 RESID 56 (Q): CA 55.610 55.610 54.981 0.629 RESID 56 (Q): CB 32.880 32.880 32.692 0.188 RESID 56 (Q): H 7.530 7.530 8.492 -0.962 RESID 57 (T): N 120.480 120.480 121.287 -0.807 RESID 57 (T): HA 5.330 5.330 5.339 -0.009 RESID 57 (T): C 174.000 174.000 174.435 -0.435 RESID 57 (T): CA 61.760 61.760 61.864 -0.104 RESID 57 (T): CB 71.500 71.500 69.017 2.483 RESID 57 (T): H 8.610 8.610 8.445 0.165 RESID 58 (V): N 125.200 125.200 124.112 1.088 RESID 58 (V): HA 4.540 4.540 4.602 -0.062 RESID 58 (V): C 174.400 174.400 174.511 -0.111 RESID 58 (V): CA 61.170 61.170 59.518 1.652 RESID 58 (V): CB 35.560 35.560 33.990 1.570 RESID 58 (V): H 8.830 8.830 8.274 0.556 RESID 59 (T): N 125.500 125.500 117.927 7.573 RESID 59 (T): HA 5.260 5.260 5.136 0.124 RESID 59 (T): C 173.400 173.400 173.885 -0.485 RESID 59 (T): CA 61.980 61.980 60.290 1.690 RESID 59 (T): CB 71.150 71.150 70.114 1.036 RESID 59 (T): H 8.870 8.870 8.479 0.391 RESID 60 (N): N 124.700 124.700 126.508 -1.808 RESID 60 (N): HA 5.270 5.270 5.114 0.156 RESID 60 (N): C 173.300 173.300 173.586 -0.286 RESID 60 (N): CA 53.000 53.000 52.604 0.396 RESID 60 (N): CB 44.700 44.700 42.309 2.391 RESID 60 (N): H 9.180 9.180 9.100 0.080 RESID 61 (S): N 115.980 115.980 118.736 -2.756 RESID 61 (S): HA 5.430 5.430 5.508 -0.078 RESID 61 (S): C 173.300 173.300 173.464 -0.164 RESID 61 (S): CA 57.060 57.060 56.847 0.213 RESID 61 (S): CB 65.590 65.590 66.158 -0.568 RESID 61 (S): H 8.840 8.840 8.725 0.115 RESID 62 (F): N 117.670 117.670 117.115 0.555 RESID 62 (F): HA 5.020 5.020 4.876 0.144 RESID 62 (F): C 173.100 173.100 173.053 0.047 RESID 62 (F): CA 56.590 56.590 56.975 -0.385 RESID 62 (F): CB 40.030 40.030 39.768 0.262 RESID 62 (F): H 8.235 8.235 8.658 -0.423 RESID 63 (T): N 119.920 119.920 115.744 4.176 RESID 63 (T): HA 5.500 5.500 5.141 0.359 RESID 63 (T): C 175.600 175.600 174.345 1.255 RESID 63 (T): CA 61.170 61.170 61.476 -0.306 RESID 63 (T): CB 72.320 72.320 71.162 1.159 RESID 63 (T): H 9.650 9.650 8.854 0.796 RESID 64 (L): N 126.300 126.300 126.756 -0.456 RESID 64 (L): HA 4.430 4.430 3.917 0.513 RESID 64 (L): C 178.000 178.000 178.379 -0.379 RESID 64 (L): CA 56.100 56.100 56.179 -0.079 RESID 64 (L): CB 41.330 41.330 40.355 0.975 RESID 64 (L): H 9.280 9.280 8.969 0.311 RESID 65 (G): N 107.520 107.520 112.350 -4.830 RESID 65 (G): C 173.800 173.800 173.661 0.139 RESID 65 (G): CA 45.780 45.780 44.847 0.933 RESID 65 (G): H 9.110 9.110 9.106 0.004 RESID 66 (K): N 121.600 121.600 119.266 2.334 RESID 66 (K): HA 4.780 4.780 4.540 0.240 RESID 66 (K): C 175.600 175.600 174.766 0.834 RESID 66 (K): CA 54.100 54.100 54.472 -0.372 RESID 66 (K): CB 34.620 34.620 36.756 -2.136 RESID 66 (K): H 7.910 7.910 8.151 -0.241 RESID 67 (E): N 129.400 129.400 122.668 6.732 RESID 67 (E): HA 4.070 4.070 4.568 -0.498 RESID 67 (E): C 175.030 175.030 175.427 -0.397 RESID 67 (E): CA 59.220 59.220 55.984 3.236 RESID 67 (E): CB 30.400 30.400 30.508 -0.108 RESID 67 (E): H 8.940 8.940 8.615 0.325 RESID 68 (A): N 130.940 130.940 129.954 0.986 RESID 68 (A): HA 4.900 4.900 4.757 0.143 RESID 68 (A): C 176.000 176.000 174.991 1.009 RESID 68 (A): CA 51.000 51.000 50.946 0.054 RESID 68 (A): CB 22.440 22.440 22.704 -0.264 RESID 68 (A): H 8.660 8.660 8.816 -0.156 RESID 69 (D): N 120.500 120.500 121.422 -0.922 RESID 69 (D): HA 5.000 5.000 4.655 0.345 RESID 69 (D): C 174.400 174.400 176.013 -1.613 RESID 69 (D): CA 54.670 54.670 54.072 0.598 RESID 69 (D): CB 41.930 41.930 41.109 0.821 RESID 69 (D): H 8.330 8.330 8.551 -0.221 RESID 70 (I): N 125.540 125.540 121.131 4.409 RESID 70 (I): HA 4.510 4.510 4.664 -0.154 RESID 70 (I): C 175.300 175.300 174.363 0.937 RESID 70 (I): CA 57.690 57.690 59.370 -1.679 RESID 70 (I): CB 40.040 40.040 41.775 -1.735 RESID 70 (I): H 8.850 8.850 8.289 0.561 RESID 71 (T): N 123.860 123.860 117.358 6.502 RESID 71 (T): HA 5.240 5.240 4.822 0.418 RESID 71 (T): C 174.600 174.600 173.792 0.808 RESID 71 (T): CA 61.610 61.610 61.279 0.331 RESID 71 (T): CB 70.370 70.370 71.024 -0.654 RESID 71 (T): H 9.460 9.460 8.156 1.304 RESID 72 (T): N 115.980 115.980 119.238 -3.258 RESID 72 (T): HA 4.550 4.550 4.543 0.007 RESID 72 (T): C 177.300 177.300 176.668 0.632 RESID 72 (T): CA 60.550 60.550 60.580 -0.030 RESID 72 (T): CB 70.710 70.710 70.395 0.315 RESID 72 (T): H 8.700 8.700 8.188 0.512 RESID 73 (M): N 119.830 119.830 122.880 -3.050 RESID 73 (M): HA 4.110 4.110 4.430 -0.320 RESID 73 (M): C 176.200 176.200 176.224 -0.024 RESID 73 (M): CA 58.900 58.900 57.138 1.762 RESID 73 (M): CB 34.760 34.760 31.112 3.648 RESID 73 (M): H 10.360 10.360 8.454 1.906 RESID 74 (D): N 112.220 112.220 119.921 -7.701 RESID 74 (D): HA 4.800 4.800 4.527 0.273 RESID 74 (D): C 175.600 175.600 177.237 -1.637 RESID 74 (D): CA 52.630 52.630 54.292 -1.662 RESID 74 (D): CB 38.870 38.870 41.498 -2.628 RESID 74 (D): H 8.680 8.680 7.657 1.023 RESID 75 (G): N 108.040 108.040 107.618 0.422 RESID 75 (G): C 175.000 175.000 173.941 1.059 RESID 75 (G): CA 46.400 46.400 44.948 1.452 RESID 75 (G): H 7.600 7.600 7.692 -0.092 RESID 76 (K): N 120.500 120.500 120.235 0.265 RESID 76 (K): HA 4.440 4.440 4.505 -0.065 RESID 76 (K): C 175.400 175.400 175.772 -0.372 RESID 76 (K): CA 55.240 55.240 55.118 0.122 RESID 76 (K): CB 33.500 33.500 34.318 -0.818 RESID 76 (K): H 8.260 8.260 7.768 0.492 RESID 77 (K): N 119.300 119.300 122.786 -3.486 RESID 77 (K): HA 5.370 5.370 4.623 0.747 RESID 77 (K): C 176.100 176.100 176.156 -0.056 RESID 77 (K): CA 54.360 54.360 55.242 -0.882 RESID 77 (K): CB 32.840 32.840 32.364 0.476 RESID 77 (K): H 8.130 8.130 8.396 -0.266 RESID 78 (L): N 123.860 123.860 125.856 -1.996 RESID 78 (L): HA 4.910 4.910 4.810 0.100 RESID 78 (L): C 175.600 175.600 175.487 0.113 RESID 78 (L): CA 53.170 53.170 54.390 -1.220 RESID 78 (L): CB 45.780 45.780 45.383 0.397 RESID 78 (L): H 9.028 9.028 8.220 0.808 RESID 79 (K): N 119.280 119.280 121.754 -2.474 RESID 79 (K): HA 5.615 5.615 4.992 0.623 RESID 79 (K): C 176.600 176.600 175.333 1.267 RESID 79 (K): CA 55.000 55.000 55.278 -0.278 RESID 79 (K): CB 36.850 36.850 33.835 3.015 RESID 79 (K): H 8.240 8.240 8.317 -0.077 RESID 80 (C): N 115.980 115.980 124.193 -8.213 RESID 80 (C): HA 4.700 4.700 4.790 -0.090 RESID 80 (C): C 173.500 173.500 173.654 -0.154 RESID 80 (C): CA 56.500 56.500 57.405 -0.905 RESID 80 (C): CB 45.700 45.700 30.319 15.381 RESID 80 (C): H 8.306 8.306 8.507 -0.201 RESID 81 (T): N 122.000 122.000 125.274 -3.274 RESID 81 (T): HA 4.303 4.303 4.717 -0.414 RESID 81 (T): C 173.100 173.100 173.773 -0.673 RESID 81 (T): CA 62.460 62.460 61.365 1.095 RESID 81 (T): CB 68.200 68.200 68.281 -0.081 RESID 81 (T): H 8.840 8.840 8.764 0.076 RESID 82 (V): N 132.160 132.160 125.149 7.011 RESID 82 (V): HA 4.449 4.449 4.468 -0.019 RESID 82 (V): C 175.100 175.100 175.669 -0.569 RESID 82 (V): CA 61.760 61.760 61.861 -0.102 RESID 82 (V): CB 31.200 31.200 31.276 -0.076 RESID 82 (V): H 9.520 9.520 7.796 1.724 RESID 83 (H): N 123.860 123.860 121.808 2.052 RESID 83 (H): HA 5.009 5.009 4.939 0.070 RESID 83 (H): C 173.500 173.500 172.941 0.559 RESID 83 (H): CA 55.300 55.300 54.024 1.276 RESID 83 (H): CB 33.400 33.400 32.931 0.469 RESID 83 (H): H 8.740 8.740 8.625 0.115 RESID 84 (L): N 121.600 121.600 124.230 -2.630 RESID 84 (L): HA 5.420 5.420 5.117 0.303 RESID 84 (L): C 176.500 176.500 175.371 1.129 RESID 84 (L): CA 53.790 53.790 54.173 -0.383 RESID 84 (L): CB 44.740 44.740 43.546 1.194 RESID 84 (L): H 8.850 8.850 8.477 0.373 RESID 85 (A): N 128.800 128.800 130.790 -1.990 RESID 85 (A): HA 4.750 4.750 4.698 0.052 RESID 85 (A): C 177.000 177.000 176.693 0.307 RESID 85 (A): CA 51.480 51.480 51.222 0.258 RESID 85 (A): CB 20.910 20.910 20.768 0.142 RESID 85 (A): H 9.230 9.230 9.010 0.220 RESID 86 (N): HA 4.430 4.430 4.420 0.010 RESID 86 (N): C 175.400 175.400 175.329 0.071 RESID 86 (N): CA 54.140 54.140 53.929 0.211 RESID 86 (N): CB 37.550 37.550 37.038 0.511 RESID 87 (G): N 103.430 103.430 103.561 -0.131 RESID 87 (G): C 173.800 173.800 173.682 0.118 RESID 87 (G): CA 45.670 45.670 45.262 0.408 RESID 87 (G): H 8.620 8.620 8.381 0.239 RESID 88 (K): N 120.490 120.490 119.734 0.756 RESID 88 (K): HA 5.120 5.120 4.935 0.185 RESID 88 (K): C 175.500 175.500 174.470 1.030 RESID 88 (K): CA 55.140 55.140 54.852 0.287 RESID 88 (K): CB 34.610 34.610 34.669 -0.059 RESID 88 (K): H 7.880 7.880 7.702 0.178 RESID 89 (L): N 124.420 124.420 125.389 -0.969 RESID 89 (L): HA 4.730 4.730 4.483 0.247 RESID 89 (L): C 176.700 176.700 174.781 1.919 RESID 89 (L): CA 54.500 54.500 53.679 0.820 RESID 89 (L): CB 44.150 44.150 43.075 1.075 RESID 89 (L): H 8.780 8.780 8.121 0.659 RESID 90 (V): N 122.500 122.500 124.243 -1.743 RESID 90 (V): HA 5.420 5.420 4.249 1.171 RESID 90 (V): C 175.200 175.200 174.093 1.107 RESID 90 (V): CA 60.350 60.350 59.992 0.358 RESID 90 (V): CB 35.930 35.930 32.343 3.587 RESID 90 (V): H 9.050 9.050 8.727 0.323 RESID 91 (C): N 123.100 123.100 128.775 -5.675 RESID 91 (C): HA 5.370 5.370 4.820 0.550 RESID 91 (C): C 172.700 172.700 173.201 -0.501 RESID 91 (C): CA 55.230 55.230 57.534 -2.304 RESID 91 (C): CB 42.970 42.970 27.487 15.483 RESID 91 (C): H 8.820 8.820 8.285 0.535 RESID 92 (K): N 128.900 128.900 128.430 0.470 RESID 92 (K): HA 5.000 5.000 4.594 0.406 RESID 92 (K): C 174.270 174.270 175.711 -1.441 RESID 92 (K): CA 55.360 55.360 55.442 -0.082 RESID 92 (K): CB 35.960 35.960 34.396 1.564 RESID 92 (K): H 9.450 9.450 8.363 1.087 RESID 93 (S): N 119.300 119.300 121.638 -2.338 RESID 93 (S): HA 4.710 4.710 4.814 -0.104 RESID 93 (S): C 174.200 174.200 174.698 -0.498 RESID 93 (S): CA 55.430 55.430 56.858 -1.428 RESID 93 (S): CB 66.460 66.460 64.740 1.720 RESID 93 (S): H 8.620 8.620 8.625 -0.005 RESID 94 (E): N 119.900 119.900 119.388 0.512 RESID 94 (E): HA 4.090 4.090 4.414 -0.324 RESID 94 (E): C 177.600 177.600 175.662 1.938 RESID 94 (E): CA 59.440 59.440 56.872 2.568 RESID 94 (E): CB 29.360 29.360 29.045 0.315 RESID 94 (E): H 8.670 8.670 8.510 0.160 RESID 95 (K): N 113.500 113.500 116.880 -3.380 RESID 95 (K): HA 4.430 4.430 4.041 0.389 RESID 95 (K): C 175.980 175.980 174.842 1.138 RESID 95 (K): CA 56.180 56.180 56.388 -0.208 RESID 95 (K): CB 35.220 35.220 32.617 2.603 RESID 95 (K): H 8.300 8.300 7.775 0.525 RESID 96 (F): N 113.270 113.270 117.279 -4.009 RESID 96 (F): HA 5.860 5.860 4.780 1.080 RESID 96 (F): C 173.900 173.900 174.434 -0.534 RESID 96 (F): CA 55.890 55.890 55.428 0.462 RESID 96 (F): CB 43.560 43.560 41.634 1.926 RESID 96 (F): H 7.000 7.000 7.127 -0.127 RESID 97 (S): N 112.050 112.050 111.779 0.271 RESID 97 (S): HA 5.220 5.220 4.779 0.441 RESID 97 (S): C 172.560 172.560 172.755 -0.195 RESID 97 (S): CA 57.870 57.870 58.192 -0.322 RESID 97 (S): CB 65.990 65.990 65.716 0.274 RESID 97 (S): H 8.790 8.790 8.757 0.033 RESID 98 (H): N 126.300 126.300 123.819 2.481 RESID 98 (H): HA 5.190 5.190 5.187 0.003 RESID 98 (H): C 174.500 174.500 173.799 0.701 RESID 98 (H): CA 56.260 56.260 54.672 1.588 RESID 98 (H): CB 36.270 36.270 32.982 3.288 RESID 98 (H): H 9.190 9.190 8.828 0.362 RESID 99 (E): N 126.670 126.670 128.059 -1.389 RESID 99 (E): HA 5.390 5.390 4.769 0.621 RESID 99 (E): C 175.400 175.400 174.749 0.651 RESID 99 (E): CA 55.000 55.000 55.252 -0.252 RESID 99 (E): CB 34.000 34.000 32.576 1.424 RESID 99 (E): H 8.350 8.350 8.650 -0.300 RESID 101 (E): N 125.500 125.500 126.810 -1.310 RESID 101 (E): HA 5.160 5.160 4.773 0.387 RESID 101 (E): CA 54.090 54.090 54.511 -0.421 RESID 101 (E): CB 34.800 34.800 33.624 1.176 RESID 101 (E): H 8.900 8.900 8.623 0.277 RESID 102 (V): N 124.420 124.420 126.710 -2.290 RESID 102 (V): HA 4.630 4.630 3.981 0.649 RESID 102 (V): C 175.200 175.200 175.565 -0.365 RESID 102 (V): CA 61.380 61.380 62.126 -0.746 RESID 102 (V): CB 34.100 34.100 31.763 2.337 RESID 102 (V): H 8.790 8.790 8.494 0.296 RESID 103 (K): N 129.480 129.480 129.401 0.079 RESID 103 (K): HA 4.570 4.570 4.532 0.038 RESID 103 (K): C 176.500 176.500 176.959 -0.459 RESID 103 (K): CA 55.340 55.340 54.919 0.422 RESID 103 (K): CB 33.760 33.760 32.517 1.243 RESID 103 (K): H 8.950 8.950 8.796 0.154 RESID 104 (G): N 116.700 116.700 116.980 -0.280 RESID 104 (G): C 174.500 174.500 174.979 -0.479 RESID 104 (G): CA 47.680 47.680 46.894 0.786 RESID 104 (G): H 9.140 9.140 8.693 0.447 RESID 105 (N): N 125.540 125.540 124.562 0.978 RESID 105 (N): HA 5.000 5.000 5.006 -0.006 RESID 105 (N): CA 53.130 53.130 52.567 0.563 RESID 105 (N): CB 39.060 39.060 39.944 -0.883 RESID 105 (N): H 9.030 9.030 8.439 0.591 RESID 106 (E): N 120.480 120.480 119.743 0.737 RESID 106 (E): HA 5.550 5.550 5.150 0.400 RESID 106 (E): CA 55.550 55.550 55.629 -0.079 RESID 106 (E): CB 33.160 33.160 33.966 -0.806 RESID 106 (E): H 8.100 8.100 7.898 0.202 RESID 107 (M): N 124.080 124.080 125.547 -1.467 RESID 107 (M): HA 5.120 5.120 5.206 -0.086 RESID 107 (M): CA 53.700 53.700 54.035 -0.334 RESID 107 (M): CB 36.800 36.800 35.032 1.768 RESID 107 (M): H 8.930 8.930 9.347 -0.417 RESID 108 (V): N 126.820 126.820 128.477 -1.657 RESID 108 (V): HA 5.250 5.250 4.459 0.791 RESID 108 (V): CA 61.340 61.340 61.712 -0.372 RESID 108 (V): CB 34.900 34.900 32.472 2.428 RESID 108 (V): H 9.017 9.017 8.954 0.063 RESID 109 (E): N 128.300 128.300 127.908 0.392 RESID 109 (E): HA 5.040 5.040 5.149 -0.109 RESID 109 (E): C 174.410 174.410 175.681 -1.271 RESID 109 (E): CA 54.440 54.440 54.599 -0.159 RESID 109 (E): CB 34.760 34.760 33.812 0.948 RESID 109 (E): H 9.100 9.100 9.030 0.070 RESID 110 (T): N 120.760 120.760 117.037 3.723 RESID 110 (T): HA 4.850 4.850 4.896 -0.046 RESID 110 (T): C 174.900 174.900 172.908 1.992 RESID 110 (T): CA 61.980 61.980 62.363 -0.383 RESID 110 (T): CB 69.520 69.520 69.789 -0.269 RESID 110 (T): H 8.876 8.876 8.563 0.313 RESID 111 (I): N 131.030 131.030 127.259 3.771 RESID 111 (I): HA 5.240 5.240 4.682 0.558 RESID 111 (I): C 174.600 174.600 174.289 0.311 RESID 111 (I): CA 60.310 60.310 59.573 0.737 RESID 111 (I): CB 41.220 41.220 39.863 1.357 RESID 111 (I): H 9.490 9.490 9.014 0.476 RESID 112 (T): N 122.800 122.800 122.457 0.343 RESID 112 (T): HA 5.960 5.960 4.794 1.166 RESID 112 (T): C 174.370 174.370 173.541 0.829 RESID 112 (T): CA 61.180 61.180 61.792 -0.612 RESID 112 (T): CB 71.250 71.250 69.156 2.094 RESID 112 (T): H 9.490 9.490 8.189 1.301 RESID 113 (F): N 124.980 124.980 125.272 -0.292 RESID 113 (F): HA 4.820 4.820 4.199 0.621 RESID 113 (F): C 175.700 175.700 175.853 -0.153 RESID 113 (F): CA 58.800 58.800 57.763 1.037 RESID 113 (F): CB 43.480 43.480 42.930 0.550 RESID 113 (F): H 9.000 9.000 8.932 0.068 RESID 114 (G): N 116.550 116.550 111.037 5.513 RESID 114 (G): C 175.300 175.300 175.107 0.193 RESID 114 (G): CA 46.840 46.840 45.711 1.129 RESID 114 (G): H 8.410 8.410 8.865 -0.455 RESID 115 (G): N 105.640 105.640 106.416 -0.776 RESID 115 (G): C 174.200 174.200 173.910 0.290 RESID 115 (G): CA 44.890 44.890 44.960 -0.070 RESID 115 (G): H 8.560 8.560 8.170 0.390 RESID 116 (V): N 123.600 123.600 121.360 2.240 RESID 116 (V): HA 4.310 4.310 4.284 0.026 RESID 116 (V): C 174.640 174.640 174.850 -0.210 RESID 116 (V): CA 62.250 62.250 60.989 1.261 RESID 116 (V): CB 34.170 34.170 34.028 0.142 RESID 116 (V): H 8.164 8.164 7.836 0.328 RESID 117 (T): N 123.270 123.270 122.840 0.430 RESID 117 (T): HA 5.250 5.250 4.292 0.958 RESID 117 (T): C 173.800 173.800 174.002 -0.202 RESID 117 (T): CA 61.900 61.900 61.008 0.892 RESID 117 (T): CB 70.450 70.450 67.655 2.795 RESID 117 (T): H 8.770 8.770 8.594 0.176 RESID 118 (L): N 132.800 132.800 129.301 3.499 RESID 118 (L): HA 4.880 4.880 4.675 0.205 RESID 118 (L): C 175.200 175.200 174.820 0.380 RESID 118 (L): CA 53.570 53.570 54.872 -1.302 RESID 118 (L): CB 44.730 44.730 41.739 2.991 RESID 118 (L): H 9.700 9.700 7.599 2.101 RESID 119 (I): N 124.980 124.980 128.576 -3.596 RESID 119 (I): HA 5.240 5.240 4.431 0.809 RESID 119 (I): C 175.900 175.900 174.602 1.298 RESID 119 (I): CA 59.340 59.340 60.658 -1.318 RESID 119 (I): CB 39.550 39.550 38.385 1.165 RESID 119 (I): H 7.800 7.800 7.810 -0.010 RESID 120 (R): N 126.110 126.110 123.568 2.542 RESID 120 (R): HA 5.040 5.040 4.749 0.291 RESID 120 (R): C 175.300 175.300 174.205 1.095 RESID 120 (R): CA 54.990 54.990 53.693 1.297 RESID 120 (R): CB 34.760 34.760 33.471 1.289 RESID 120 (R): H 9.400 9.400 8.479 0.921 RESID 121 (R): N 126.600 126.600 119.549 7.051 RESID 121 (R): HA 5.350 5.350 4.858 0.492 RESID 121 (R): C 175.020 175.020 174.661 0.359 RESID 121 (R): CA 55.250 55.250 55.122 0.128 RESID 121 (R): CB 31.830 31.830 33.222 -1.392 RESID 121 (R): H 9.110 9.110 8.053 1.057 RESID 122 (S): N 118.200 118.200 121.041 -2.841 RESID 122 (S): HA 5.730 5.730 5.433 0.297 RESID 122 (S): C 173.010 173.010 173.689 -0.679 RESID 122 (S): CA 58.100 58.100 57.530 0.570 RESID 122 (S): CB 66.850 66.850 64.445 2.405 RESID 122 (S): H 9.290 9.290 9.380 -0.090 RESID 123 (K): N 120.480 120.480 126.036 -5.556 RESID 123 (K): HA 5.780 5.780 5.091 0.689 RESID 123 (K): C 175.600 175.600 176.258 -0.658 RESID 123 (K): CA 54.130 54.130 55.517 -1.387 RESID 123 (K): CB 36.330 36.330 34.059 2.271 RESID 123 (K): H 8.650 8.650 9.148 -0.498 RESID 124 (R): N 124.980 124.980 124.131 0.849 RESID 124 (R): HA 3.940 3.940 4.605 -0.665 RESID 124 (R): C 176.500 176.500 175.931 0.569 RESID 124 (R): CA 56.900 56.900 56.288 0.612 RESID 124 (R): CB 30.380 30.380 31.253 -0.873 RESID 124 (R): H 8.200 8.200 8.910 -0.710 N HA C CA CB H RESID 3 (S): -3.432 0.027 -0.240 0.162 1.555 0.024 RESID 4 (G): -1.262 ----- -0.144 -1.317 ----- 0.085 RESID 5 (T): 4.558 -0.091 0.150 2.492 -1.018 0.385 RESID 6 (W): 1.899 -0.090 ----- -0.139 0.717 0.511 RESID 7 (Q): ----- 0.151 1.505 0.638 1.842 ----- RESID 8 (V): 3.624 -0.143 ----- 2.382 -0.550 -0.349 RESID 9 (Y): 1.222 0.312 1.957 0.987 0.874 0.617 RESID 10 (A): 1.135 0.276 -0.256 -0.268 0.613 -0.750 RESID 11 (Q): -1.812 0.808 -1.147 -0.987 4.312 0.034 RESID 12 (E): 3.748 0.174 -1.046 0.141 0.906 1.033 RESID 13 (N): -0.278 0.186 -0.336 0.670 -0.195 0.292 RESID 14 (Y): -4.434 0.283 -0.297 -1.992 0.611 0.238 RESID 15 (E): 1.386 -0.499 -0.033 1.864 -0.188 -0.058 RESID 16 (E): -0.780 -0.303 0.090 2.072 -1.172 1.045 RESID 17 (F): 2.869 -0.251 -0.379 2.681 1.429 0.039 RESID 18 (L): -1.864 0.330 0.191 0.384 0.033 0.470 RESID 19 (K): -0.456 -0.036 0.880 0.098 0.103 0.142 RESID 20 (A): 5.500 -0.136 0.911 1.677 -1.036 0.740 RESID 21 (L): -0.298 -0.659 0.375 1.779 1.099 0.127 RESID 22 (A): -0.053 0.054 0.189 -0.323 -0.838 0.644 RESID 23 (L): -0.659 0.009 -0.735 1.533 -0.807 -0.412 RESID 24 (P): ----- -0.004 0.047 0.070 0.489 ----- RESID 25 (E): -1.506 0.053 -0.391 -0.030 0.433 -0.054 RESID 26 (D): -1.571 -0.087 -0.506 0.168 -0.669 0.470 RESID 27 (L): 1.077 0.088 -0.078 0.333 -0.090 -0.279 RESID 28 (I): 0.408 -0.190 -0.638 1.366 -0.368 -0.304 RESID 29 (K): 0.239 -0.120 1.223 0.821 0.069 0.193 RESID 30 (M): -0.217 -0.180 -0.428 -0.134 -0.892 -0.068 RESID 31 (A): -1.717 0.176 ----- -1.320 0.705 -0.317 RESID 32 (R): 6.455 -0.027 -0.475 2.596 0.597 0.076 RESID 33 (D): -1.827 0.228 -0.281 -0.608 -1.378 0.546 RESID 34 (I): -1.507 0.196 1.024 -1.612 -0.290 -0.456 RESID 35 (K): 3.228 -0.075 -0.454 -0.640 0.110 0.661 RESID 36 (P): ----- 0.110 ----- 1.188 0.493 ----- RESID 37 (I): ----- 0.688 0.205 0.375 0.976 ----- RESID 38 (V): -0.254 0.805 0.022 0.356 3.567 0.370 RESID 39 (E): -0.992 0.784 1.367 -1.768 1.475 1.257 RESID 40 (I): -0.750 0.067 2.692 2.481 -1.798 0.832 RESID 41 (Q): 1.380 -0.128 0.661 1.136 -0.134 0.681 RESID 42 (Q): 3.864 -0.228 0.181 0.413 -1.438 -0.080 RESID 43 (K): 9.312 0.004 -0.004 -0.458 0.051 0.152 RESID 44 (G): 2.249 ----- -0.194 1.569 ----- 0.729 RESID 45 (D): 3.051 -0.164 -0.877 -0.001 -1.264 0.446 RESID 46 (D): -1.439 -0.115 0.254 -1.330 -0.454 0.467 RESID 47 (F): 0.711 0.278 1.920 0.631 1.585 0.115 RESID 48 (V): -0.033 0.015 1.100 1.229 1.811 -0.509 RESID 49 (V): -1.631 0.723 0.490 -0.549 1.640 -0.000 RESID 50 (T): 2.737 0.561 0.404 -0.316 0.762 0.273 RESID 51 (S): -0.917 0.579 0.169 0.062 1.151 0.068 RESID 52 (K): -2.596 0.872 0.036 0.340 3.076 0.893 RESID 53 (T): 0.632 0.093 0.147 1.263 -1.745 1.018 RESID 54 (P): ----- 0.069 -0.082 1.741 0.488 ----- RESID 55 (R): -5.540 0.115 -0.860 -1.269 0.780 0.209 RESID 56 (Q): 1.852 0.263 0.345 0.629 0.188 -0.962 RESID 57 (T): -0.807 -0.009 -0.435 -0.104 2.483 0.165 RESID 58 (V): 1.088 -0.062 -0.111 1.652 1.570 0.556 RESID 59 (T): 7.573 0.124 -0.485 1.690 1.036 0.391 RESID 60 (N): -1.808 0.156 -0.286 0.396 2.391 0.080 RESID 61 (S): -2.756 -0.078 -0.164 0.213 -0.568 0.115 RESID 62 (F): 0.555 0.144 0.047 -0.385 0.262 -0.423 RESID 63 (T): 4.176 0.359 1.255 -0.306 1.159 0.796 RESID 64 (L): -0.456 0.513 -0.379 -0.079 0.975 0.311 RESID 65 (G): -4.830 ----- 0.139 0.933 ----- 0.004 RESID 66 (K): 2.334 0.240 0.834 -0.372 -2.136 -0.241 RESID 67 (E): 6.732 -0.498 -0.397 3.236 -0.108 0.325 RESID 68 (A): 0.986 0.143 1.009 0.054 -0.264 -0.156 RESID 69 (D): -0.922 0.345 -1.613 0.598 0.821 -0.221 RESID 70 (I): 4.409 -0.154 0.937 -1.679 -1.735 0.561 RESID 71 (T): 6.502 0.418 0.808 0.331 -0.654 1.304 RESID 72 (T): -3.258 0.007 0.632 -0.030 0.315 0.512 RESID 73 (M): -3.050 -0.320 -0.024 1.762 3.648 1.906 RESID 74 (D): -7.701 0.273 -1.637 -1.662 -2.628 1.023 RESID 75 (G): 0.422 ----- 1.059 1.452 ----- -0.092 RESID 76 (K): 0.265 -0.065 -0.372 0.122 -0.818 0.492 RESID 77 (K): -3.486 0.747 -0.056 -0.882 0.476 -0.266 RESID 78 (L): -1.996 0.100 0.113 -1.220 0.397 0.808 RESID 79 (K): -2.474 0.623 1.267 -0.278 3.015 -0.077 RESID 80 (C): -8.213 -0.090 -0.154 -0.905 15.381 -0.201 RESID 81 (T): -3.274 -0.414 -0.673 1.095 -0.081 0.076 RESID 82 (V): 7.011 -0.019 -0.569 -0.102 -0.076 1.724 RESID 83 (H): 2.052 0.070 0.559 1.276 0.469 0.115 RESID 84 (L): -2.630 0.303 1.129 -0.383 1.194 0.373 RESID 85 (A): -1.990 0.052 0.307 0.258 0.142 0.220 RESID 86 (N): ----- 0.010 0.071 0.211 0.511 ----- RESID 87 (G): -0.131 ----- 0.118 0.408 ----- 0.239 RESID 88 (K): 0.756 0.185 1.030 0.287 -0.059 0.178 RESID 89 (L): -0.969 0.247 1.919 0.820 1.075 0.659 RESID 90 (V): -1.743 1.171 1.107 0.358 3.587 0.323 RESID 91 (C): -5.675 0.550 -0.501 -2.304 15.483 0.535 RESID 92 (K): 0.470 0.406 -1.441 -0.082 1.564 1.087 RESID 93 (S): -2.338 -0.104 -0.498 -1.428 1.720 -0.005 RESID 94 (E): 0.512 -0.324 1.938 2.568 0.315 0.160 RESID 95 (K): -3.380 0.389 1.138 -0.208 2.603 0.525 RESID 96 (F): -4.009 1.080 -0.534 0.462 1.926 -0.127 RESID 97 (S): 0.271 0.441 -0.195 -0.322 0.274 0.033 RESID 98 (H): 2.481 0.003 0.701 1.588 3.288 0.362 RESID 99 (E): -1.389 0.621 0.651 -0.252 1.424 -0.300 RESID 101 (E): -1.310 0.387 ----- -0.421 1.176 0.277 RESID 102 (V): -2.290 0.649 -0.365 -0.746 2.337 0.296 RESID 103 (K): 0.079 0.038 -0.459 0.422 1.243 0.154 RESID 104 (G): -0.280 ----- -0.479 0.786 ----- 0.447 RESID 105 (N): 0.978 -0.006 ----- 0.563 -0.883 0.591 RESID 106 (E): 0.737 0.400 ----- -0.079 -0.806 0.202 RESID 107 (M): -1.467 -0.086 ----- -0.334 1.768 -0.417 RESID 108 (V): -1.657 0.791 ----- -0.372 2.428 0.063 RESID 109 (E): 0.392 -0.109 -1.271 -0.159 0.948 0.070 RESID 110 (T): 3.723 -0.046 1.992 -0.383 -0.269 0.313 RESID 111 (I): 3.771 0.558 0.311 0.737 1.357 0.476 RESID 112 (T): 0.343 1.166 0.829 -0.612 2.094 1.301 RESID 113 (F): -0.292 0.621 -0.153 1.037 0.550 0.068 RESID 114 (G): 5.513 ----- 0.193 1.129 ----- -0.455 RESID 115 (G): -0.776 ----- 0.290 -0.070 ----- 0.390 RESID 116 (V): 2.240 0.026 -0.210 1.261 0.142 0.328 RESID 117 (T): 0.430 0.958 -0.202 0.892 2.795 0.176 RESID 118 (L): 3.499 0.205 0.380 -1.302 2.991 2.101 RESID 119 (I): -3.596 0.809 1.298 -1.318 1.165 -0.010 RESID 120 (R): 2.542 0.291 1.095 1.297 1.289 0.921 RESID 121 (R): 7.051 0.492 0.359 0.128 -1.392 1.057 RESID 122 (S): -2.841 0.297 -0.679 0.570 2.405 -0.090 RESID 123 (K): -5.556 0.689 -0.658 -1.387 2.271 -0.498 RESID 124 (R): 0.849 -0.665 0.569 0.612 -0.873 -0.710 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 115 Average Difference: -0.145 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 129 Average Difference: -0.182 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 113 Average Difference: -0.166 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 122 Average Difference: -0.297 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 2.525 ppm Count: 114 Average Difference: -0.897 +/- 2.370 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 115 Average Difference: -0.280 +/- 0.519 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.815 -0.355 RESID 2 (F): C 175.900 175.900 176.507 -0.607 RESID 2 (F): CA 61.170 61.170 57.833 3.337 RESID 2 (F): CB 40.690 40.690 39.749 0.941 RESID 3 (S): N 111.380 111.380 115.541 -4.161 RESID 3 (S): HA 4.420 4.420 4.359 0.061 RESID 3 (S): C 174.700 174.700 175.336 -0.636 RESID 3 (S): CA 60.000 60.000 60.215 -0.215 RESID 3 (S): CB 64.140 64.140 63.091 1.049 RESID 3 (S): H 7.968 7.968 8.169 -0.201 RESID 4 (G): N 111.480 111.480 113.085 -1.605 RESID 4 (G): C 171.800 171.800 171.223 0.577 RESID 4 (G): CA 44.150 44.150 45.420 -1.270 RESID 4 (G): H 9.080 9.080 8.645 0.435 RESID 5 (T): N 117.770 117.770 113.418 4.352 RESID 5 (T): HA 4.980 4.980 5.119 -0.139 RESID 5 (T): C 173.190 173.190 172.884 0.306 RESID 5 (T): CA 62.930 62.930 60.837 2.093 RESID 5 (T): CB 69.310 69.310 70.360 -1.050 RESID 5 (T): H 8.270 8.270 7.698 0.572 RESID 6 (W): N 127.500 127.500 126.457 1.043 RESID 6 (W): HA 5.130 5.130 5.228 -0.098 RESID 6 (W): CA 55.300 55.300 55.686 -0.386 RESID 6 (W): CB 32.290 32.290 31.485 0.805 RESID 6 (W): H 9.560 9.560 8.907 0.653 RESID 7 (Q): HA 4.970 4.970 4.746 0.224 RESID 7 (Q): C 175.900 175.900 174.854 1.046 RESID 7 (Q): CA 54.720 54.720 54.962 -0.242 RESID 7 (Q): CB 32.400 32.400 30.791 1.609 RESID 8 (V): N 131.400 131.400 128.497 2.903 RESID 8 (V): HA 4.450 4.450 4.792 -0.342 RESID 8 (V): CA 63.500 63.500 62.453 1.047 RESID 8 (V): CB 32.300 32.300 32.418 -0.118 RESID 8 (V): H 8.270 8.270 8.347 -0.077 RESID 9 (Y): N 123.300 123.300 121.381 1.919 RESID 9 (Y): HA 5.140 5.140 4.994 0.146 RESID 9 (Y): C 174.600 174.600 173.111 1.489 RESID 9 (Y): CA 56.600 56.600 55.538 1.062 RESID 9 (Y): CB 40.880 40.880 40.232 0.648 RESID 9 (Y): H 9.570 9.570 9.016 0.554 RESID 10 (A): N 125.800 125.800 126.252 -0.452 RESID 10 (A): HA 4.680 4.680 4.451 0.229 RESID 10 (A): C 175.200 175.200 175.252 -0.052 RESID 10 (A): CA 51.780 51.780 52.195 -0.415 RESID 10 (A): CB 22.070 22.070 21.830 0.240 RESID 10 (A): H 7.330 7.330 8.275 -0.945 RESID 11 (Q): N 118.300 118.300 119.064 -0.764 RESID 11 (Q): HA 5.370 5.370 4.536 0.834 RESID 11 (Q): C 174.700 174.700 175.580 -0.880 RESID 11 (Q): CA 54.460 54.460 55.079 -0.619 RESID 11 (Q): CB 32.870 32.870 28.932 3.938 RESID 11 (Q): H 8.700 8.700 8.487 0.213 RESID 12 (E): N 123.800 123.800 122.222 1.578 RESID 12 (E): HA 4.600 4.600 4.481 0.119 RESID 12 (E): C 175.700 175.700 177.665 -1.965 RESID 12 (E): CA 55.300 55.300 56.302 -1.002 RESID 12 (E): CB 31.760 31.760 30.209 1.551 RESID 12 (E): H 9.130 9.130 8.647 0.483 RESID 13 (N): N 117.550 117.550 118.518 -0.968 RESID 13 (N): HA 4.790 4.790 4.759 0.031 RESID 13 (N): C 175.600 175.600 175.168 0.432 RESID 13 (N): CA 54.100 54.100 52.512 1.588 RESID 13 (N): CB 37.100 37.100 36.675 0.425 RESID 13 (N): H 9.130 9.130 8.849 0.281 RESID 14 (Y): N 118.280 118.280 123.204 -4.924 RESID 14 (Y): HA 4.360 4.360 4.119 0.241 RESID 14 (Y): C 176.500 176.500 176.733 -0.233 RESID 14 (Y): CA 60.590 60.590 62.775 -2.185 RESID 14 (Y): CB 39.450 39.450 39.116 0.334 RESID 14 (Y): H 7.900 7.900 7.958 -0.058 RESID 15 (E): N 118.600 118.600 118.509 0.091 RESID 15 (E): HA 3.550 3.550 4.034 -0.484 RESID 15 (E): C 178.500 178.500 178.248 0.252 RESID 15 (E): CA 61.170 61.170 59.391 1.780 RESID 15 (E): CB 28.700 28.700 29.052 -0.352 RESID 15 (E): H 8.960 8.960 9.075 -0.115 RESID 16 (E): N 118.800 118.800 120.171 -1.371 RESID 16 (E): HA 3.880 3.880 4.080 -0.200 RESID 16 (E): C 178.600 178.600 178.560 0.040 RESID 16 (E): CA 60.300 60.300 59.085 1.215 RESID 16 (E): CB 28.600 28.600 29.456 -0.856 RESID 16 (E): H 9.090 9.090 8.355 0.735 RESID 17 (F): N 124.200 124.200 119.667 4.533 RESID 17 (F): HA 3.960 3.960 4.300 -0.340 RESID 17 (F): C 176.400 176.400 177.515 -1.115 RESID 17 (F): CA 62.350 62.350 59.522 2.828 RESID 17 (F): CB 40.380 40.380 39.042 1.338 RESID 17 (F): H 8.410 8.410 7.865 0.545 RESID 18 (L): N 116.400 116.400 119.949 -3.549 RESID 18 (L): HA 3.780 3.780 3.424 0.356 RESID 18 (L): C 178.800 178.800 178.218 0.582 RESID 18 (L): CA 58.240 58.240 57.816 0.424 RESID 18 (L): CB 41.220 41.220 41.095 0.125 RESID 18 (L): H 8.200 8.200 7.502 0.698 RESID 19 (K): N 116.590 116.590 116.245 0.345 RESID 19 (K): HA 4.040 4.040 4.119 -0.079 RESID 19 (K): C 179.800 179.800 178.916 0.884 RESID 19 (K): CA 58.820 58.820 58.570 0.250 RESID 19 (K): CB 32.150 32.150 31.906 0.244 RESID 19 (K): H 7.790 7.790 7.587 0.203 RESID 20 (A): N 126.110 126.110 121.035 5.075 RESID 20 (A): HA 4.160 4.160 4.267 -0.107 RESID 20 (A): C 178.600 178.600 177.884 0.716 RESID 20 (A): CA 55.300 55.300 53.533 1.767 RESID 20 (A): CB 17.700 17.700 18.657 -0.957 RESID 20 (A): H 7.990 7.990 7.512 0.478 RESID 21 (L): N 117.110 117.110 117.047 0.063 RESID 21 (L): HA 3.688 3.688 4.298 -0.610 RESID 21 (L): C 176.100 176.100 176.099 0.001 RESID 21 (L): CA 55.400 55.400 53.832 1.568 RESID 21 (L): CB 42.700 42.700 41.725 0.975 RESID 21 (L): H 7.380 7.380 7.073 0.307 RESID 22 (A): N 118.800 118.800 119.115 -0.315 RESID 22 (A): HA 3.985 3.985 3.955 0.030 RESID 22 (A): C 177.000 177.000 176.941 0.059 RESID 22 (A): CA 52.370 52.370 52.836 -0.466 RESID 22 (A): CB 15.960 15.960 16.721 -0.761 RESID 22 (A): H 7.920 7.920 7.272 0.648 RESID 23 (L): N 118.470 118.470 119.155 -0.685 RESID 23 (L): HA 4.425 4.425 4.486 -0.061 RESID 23 (L): C 174.500 174.500 175.138 -0.638 RESID 23 (L): CA 54.130 54.130 52.191 1.939 RESID 23 (L): CB 41.220 41.220 42.417 -1.197 RESID 23 (L): H 6.950 6.950 7.366 -0.416 RESID 24 (P): HA 4.475 4.475 4.535 -0.060 RESID 24 (P): C 177.500 177.500 177.388 0.112 RESID 24 (P): CA 62.940 62.940 62.322 0.618 RESID 24 (P): CB 32.600 32.600 32.434 0.166 RESID 25 (E): N 122.500 122.500 123.521 -1.021 RESID 25 (E): HA 3.860 3.860 3.824 0.036 RESID 25 (E): C 177.900 177.900 178.212 -0.312 RESID 25 (E): CA 60.100 60.100 60.923 -0.823 RESID 25 (E): CB 29.690 29.690 29.181 0.509 RESID 25 (E): H 8.840 8.840 8.916 -0.076 RESID 26 (D): N 117.110 117.110 118.873 -1.763 RESID 26 (D): HA 4.360 4.360 4.405 -0.045 RESID 26 (D): C 177.900 177.900 178.776 -0.876 RESID 26 (D): CA 57.080 57.080 57.129 -0.049 RESID 26 (D): CB 40.040 40.040 40.572 -0.531 RESID 26 (D): H 8.920 8.920 8.534 0.386 RESID 27 (L): N 121.990 121.990 120.806 1.184 RESID 27 (L): HA 4.270 4.270 4.171 0.099 RESID 27 (L): C 178.070 178.070 178.474 -0.404 RESID 27 (L): CA 57.650 57.650 57.271 0.379 RESID 27 (L): CB 42.230 42.230 42.465 -0.235 RESID 27 (L): H 7.220 7.220 7.456 -0.236 RESID 28 (I): N 120.350 120.350 120.829 -0.479 RESID 28 (I): HA 3.317 3.317 3.527 -0.210 RESID 28 (I): C 177.400 177.400 178.226 -0.826 RESID 28 (I): CA 67.040 67.040 65.590 1.450 RESID 28 (I): CB 37.110 37.110 37.521 -0.411 RESID 28 (I): H 7.900 7.900 8.139 -0.239 RESID 29 (K): N 117.110 117.110 118.254 -1.144 RESID 29 (K): HA 3.947 3.947 4.142 -0.195 RESID 29 (K): C 178.900 178.900 178.709 0.191 RESID 29 (K): CA 60.000 60.000 58.762 1.238 RESID 29 (K): CB 32.390 32.390 31.917 0.473 RESID 29 (K): H 7.850 7.850 8.122 -0.272 RESID 30 (M): N 117.110 117.110 117.963 -0.853 RESID 30 (M): HA 4.320 4.320 4.372 -0.052 RESID 30 (M): C 177.500 177.500 178.527 -1.027 RESID 30 (M): CA 57.650 57.650 58.521 -0.871 RESID 30 (M): CB 32.970 32.970 32.851 0.119 RESID 30 (M): H 7.450 7.450 7.398 0.052 RESID 31 (A): N 120.480 120.480 122.109 -1.629 RESID 31 (A): HA 4.270 4.270 4.145 0.125 RESID 31 (A): CA 53.545 53.545 54.964 -1.419 RESID 31 (A): CB 19.290 19.290 18.445 0.845 RESID 31 (A): H 8.420 8.420 8.931 -0.511 RESID 32 (R): N 122.170 122.170 116.446 5.724 RESID 32 (R): HA 4.109 4.109 3.854 0.255 RESID 32 (R): C 176.500 176.500 176.501 -0.001 RESID 32 (R): CA 61.170 61.170 58.424 2.746 RESID 32 (R): CB 30.600 30.600 29.847 0.753 RESID 32 (R): H 7.770 7.770 7.697 0.073 RESID 33 (D): N 116.550 116.550 117.856 -1.306 RESID 33 (D): HA 4.920 4.920 4.684 0.236 RESID 33 (D): C 175.900 175.900 175.521 0.379 RESID 33 (D): CA 54.130 54.130 54.077 0.053 RESID 33 (D): CB 41.760 41.760 42.422 -0.662 RESID 33 (D): H 8.330 8.330 7.623 0.707 RESID 34 (I): N 120.060 120.060 120.581 -0.521 RESID 34 (I): HA 4.120 4.120 4.119 0.001 RESID 34 (I): C 176.100 176.100 175.051 1.049 RESID 34 (I): CA 61.170 61.170 61.512 -0.342 RESID 34 (I): CB 37.860 37.860 38.821 -0.961 RESID 34 (I): H 7.240 7.240 7.225 0.015 RESID 35 (K): N 131.170 131.170 127.698 3.472 RESID 35 (K): HA 4.700 4.700 4.786 -0.086 RESID 35 (K): C 173.700 173.700 174.256 -0.556 RESID 35 (K): CA 52.970 52.970 53.849 -0.879 RESID 35 (K): CB 32.750 32.750 32.378 0.372 RESID 35 (K): H 8.980 8.980 8.447 0.533 RESID 36 (P): HA 4.510 4.510 4.448 0.062 RESID 36 (P): CA 63.523 63.523 62.648 0.875 RESID 36 (P): CB 32.840 32.840 32.465 0.375 RESID 37 (I): HA 4.920 4.920 4.389 0.531 RESID 37 (I): C 175.500 175.500 175.253 0.247 RESID 37 (I): CA 60.588 60.588 59.627 0.961 RESID 37 (I): CB 40.630 40.630 39.649 0.981 RESID 38 (V): N 129.000 129.000 129.618 -0.618 RESID 38 (V): HA 5.120 5.120 4.302 0.818 RESID 38 (V): C 175.100 175.100 175.162 -0.062 RESID 38 (V): CA 61.176 61.176 61.119 0.057 RESID 38 (V): CB 34.850 34.850 31.473 3.377 RESID 38 (V): H 9.540 9.540 9.212 0.328 RESID 39 (E): N 128.350 128.350 128.973 -0.623 RESID 39 (E): HA 5.440 5.440 4.753 0.687 RESID 39 (E): C 176.000 176.000 174.785 1.215 RESID 39 (E): CA 54.720 54.720 56.307 -1.587 RESID 39 (E): CB 32.410 32.410 31.703 0.707 RESID 39 (E): H 9.590 9.590 8.243 1.347 RESID 40 (I): N 126.110 126.110 125.107 1.003 RESID 40 (I): HA 5.050 5.050 5.109 -0.059 RESID 40 (I): C 175.800 175.800 173.119 2.681 RESID 40 (I): CA 61.330 61.330 59.003 2.327 RESID 40 (I): CB 40.160 40.160 42.389 -2.228 RESID 40 (I): H 9.630 9.630 8.655 0.975 RESID 41 (Q): N 128.360 128.360 127.003 1.357 RESID 41 (Q): HA 4.720 4.720 5.188 -0.468 RESID 41 (Q): C 173.900 173.900 174.406 -0.506 RESID 41 (Q): CA 54.940 54.940 53.593 1.347 RESID 41 (Q): CB 31.820 31.820 32.134 -0.314 RESID 41 (Q): H 9.270 9.270 8.757 0.513 RESID 42 (Q): N 126.110 126.110 123.665 2.445 RESID 42 (Q): HA 4.380 4.380 4.428 -0.048 RESID 42 (Q): C 174.700 174.700 175.611 -0.911 RESID 42 (Q): CA 54.150 54.150 53.708 0.442 RESID 42 (Q): CB 30.000 30.000 30.627 -0.627 RESID 42 (Q): H 8.250 8.250 8.896 -0.646 RESID 43 (K): N 130.610 130.610 119.037 11.573 RESID 43 (K): HA 4.460 4.460 4.369 0.091 RESID 43 (K): C 176.030 176.030 175.533 0.497 RESID 43 (K): CA 55.306 55.306 55.590 -0.284 RESID 43 (K): CB 33.270 33.270 33.229 0.041 RESID 43 (K): H 8.820 8.820 8.180 0.640 RESID 44 (G): N 117.110 117.110 109.734 7.376 RESID 44 (G): C 174.300 174.300 173.859 0.441 RESID 44 (G): CA 47.480 47.480 45.700 1.780 RESID 44 (G): H 8.940 8.940 8.761 0.179 RESID 45 (D): N 127.799 127.799 125.101 2.698 RESID 45 (D): HA 4.870 4.870 5.213 -0.343 RESID 45 (D): C 174.700 174.700 175.198 -0.498 RESID 45 (D): CA 54.719 54.719 54.872 -0.153 RESID 45 (D): CB 41.270 41.270 42.524 -1.254 RESID 45 (D): H 8.870 8.870 8.652 0.218 RESID 46 (D): N 120.480 120.480 121.627 -1.147 RESID 46 (D): HA 5.230 5.230 5.405 -0.175 RESID 46 (D): C 175.070 175.070 175.001 0.069 RESID 46 (D): CA 54.132 54.132 55.210 -1.078 RESID 46 (D): CB 41.570 41.570 41.479 0.091 RESID 46 (D): H 8.060 8.060 8.005 0.055 RESID 47 (F): N 122.730 122.730 122.486 0.244 RESID 47 (F): HA 5.090 5.090 4.727 0.363 RESID 47 (F): C 176.400 176.400 174.449 1.951 RESID 47 (F): CA 56.420 56.420 55.543 0.877 RESID 47 (F): CB 44.150 44.150 42.534 1.616 RESID 47 (F): H 9.296 9.296 9.242 0.054 RESID 48 (V): N 121.690 121.690 121.219 0.471 RESID 48 (V): HA 4.500 4.500 4.472 0.028 RESID 48 (V): C 175.700 175.700 174.460 1.240 RESID 48 (V): CA 62.930 62.930 61.694 1.236 RESID 48 (V): CB 34.670 34.670 33.510 1.160 RESID 48 (V): H 8.520 8.520 8.766 -0.246 RESID 49 (V): N 127.200 127.200 129.463 -2.263 RESID 49 (V): HA 5.250 5.250 4.514 0.736 RESID 49 (V): C 175.700 175.700 175.090 0.610 RESID 49 (V): CA 61.180 61.180 61.441 -0.261 RESID 49 (V): CB 34.660 34.660 33.446 1.214 RESID 49 (V): H 9.330 9.330 9.303 0.027 RESID 50 (T): N 128.500 128.500 125.287 3.213 RESID 50 (T): HA 5.430 5.430 5.039 0.391 RESID 50 (T): C 173.810 173.810 173.797 0.013 RESID 50 (T): CA 61.530 61.530 61.356 0.174 RESID 50 (T): CB 70.760 70.760 69.377 1.383 RESID 50 (T): H 9.730 9.730 9.314 0.416 RESID 51 (S): N 122.730 122.730 123.457 -0.727 RESID 51 (S): HA 5.430 5.430 4.648 0.782 RESID 51 (S): C 173.800 173.800 173.671 0.129 RESID 51 (S): CA 57.060 57.060 57.330 -0.270 RESID 51 (S): CB 64.550 64.550 62.443 2.107 RESID 51 (S): H 9.190 9.190 8.926 0.264 RESID 52 (K): N 125.550 125.550 128.556 -3.006 RESID 52 (K): HA 5.310 5.310 4.383 0.927 RESID 52 (K): C 175.900 175.900 175.544 0.356 RESID 52 (K): CA 56.120 56.120 56.607 -0.487 RESID 52 (K): CB 36.130 36.130 32.540 3.590 RESID 52 (K): H 9.490 9.490 7.989 1.501 RESID 53 (T): N 115.980 115.980 114.486 1.494 RESID 53 (T): HA 5.024 5.024 4.795 0.229 RESID 53 (T): C 173.400 173.400 172.744 0.656 RESID 53 (T): CA 59.140 59.140 58.371 0.769 RESID 53 (T): CB 69.300 69.300 71.000 -1.700 RESID 53 (T): H 8.760 8.760 7.873 0.887 RESID 54 (P): HA 4.350 4.350 4.627 -0.277 RESID 54 (P): C 177.200 177.200 176.015 1.185 RESID 54 (P): CA 66.458 66.458 63.256 3.202 RESID 54 (P): CB 32.400 32.400 31.983 0.417 RESID 55 (R): N 111.480 111.480 117.457 -5.977 RESID 55 (R): HA 4.510 4.510 4.570 -0.060 RESID 55 (R): C 175.800 175.800 175.830 -0.030 RESID 55 (R): CA 55.893 55.893 56.331 -0.438 RESID 55 (R): CB 32.520 32.520 33.026 -0.506 RESID 55 (R): H 8.010 8.010 7.772 0.238 RESID 56 (Q): N 118.230 118.230 118.693 -0.463 RESID 56 (Q): HA 4.830 4.830 4.451 0.379 RESID 56 (Q): C 174.200 174.200 174.456 -0.256 RESID 56 (Q): CA 55.610 55.610 55.268 0.342 RESID 56 (Q): CB 32.880 32.880 31.651 1.229 RESID 56 (Q): H 7.530 7.530 8.523 -0.993 RESID 57 (T): N 120.480 120.480 121.955 -1.475 RESID 57 (T): HA 5.330 5.330 5.024 0.306 RESID 57 (T): C 174.000 174.000 174.929 -0.929 RESID 57 (T): CA 61.760 61.760 61.569 0.191 RESID 57 (T): CB 71.500 71.500 67.810 3.690 RESID 57 (T): H 8.610 8.610 8.565 0.045 RESID 58 (V): N 125.200 125.200 120.946 4.254 RESID 58 (V): HA 4.540 4.540 4.408 0.132 RESID 58 (V): C 174.400 174.400 174.887 -0.487 RESID 58 (V): CA 61.170 61.170 60.642 0.528 RESID 58 (V): CB 35.560 35.560 32.728 2.832 RESID 58 (V): H 8.830 8.830 7.669 1.161 RESID 59 (T): N 125.500 125.500 119.320 6.180 RESID 59 (T): HA 5.260 5.260 4.916 0.344 RESID 59 (T): C 173.400 173.400 173.719 -0.319 RESID 59 (T): CA 61.980 61.980 61.618 0.362 RESID 59 (T): CB 71.150 71.150 69.469 1.681 RESID 59 (T): H 8.870 8.870 8.341 0.529 RESID 60 (N): N 124.700 124.700 127.132 -2.432 RESID 60 (N): HA 5.270 5.270 4.967 0.303 RESID 60 (N): C 173.300 173.300 173.735 -0.435 RESID 60 (N): CA 53.000 53.000 52.738 0.262 RESID 60 (N): CB 44.700 44.700 41.250 3.450 RESID 60 (N): H 9.180 9.180 9.150 0.030 RESID 61 (S): N 115.980 115.980 117.537 -1.557 RESID 61 (S): HA 5.430 5.430 5.339 0.091 RESID 61 (S): C 173.300 173.300 173.228 0.072 RESID 61 (S): CA 57.060 57.060 56.575 0.485 RESID 61 (S): CB 65.590 65.590 66.426 -0.836 RESID 61 (S): H 8.840 8.840 8.707 0.133 RESID 62 (F): N 117.670 117.670 116.375 1.295 RESID 62 (F): HA 5.020 5.020 4.886 0.134 RESID 62 (F): C 173.100 173.100 173.235 -0.135 RESID 62 (F): CA 56.590 56.590 56.558 0.032 RESID 62 (F): CB 40.030 40.030 40.579 -0.549 RESID 62 (F): H 8.235 8.235 8.542 -0.307 RESID 63 (T): N 119.920 119.920 117.350 2.570 RESID 63 (T): HA 5.500 5.500 5.145 0.355 RESID 63 (T): C 175.600 175.600 174.715 0.885 RESID 63 (T): CA 61.170 61.170 61.830 -0.660 RESID 63 (T): CB 72.320 72.320 70.080 2.240 RESID 63 (T): H 9.650 9.650 8.821 0.829 RESID 64 (L): N 126.300 126.300 128.068 -1.768 RESID 64 (L): HA 4.430 4.430 4.009 0.421 RESID 64 (L): C 178.000 178.000 178.460 -0.460 RESID 64 (L): CA 56.100 56.100 56.268 -0.168 RESID 64 (L): CB 41.330 41.330 40.309 1.021 RESID 64 (L): H 9.280 9.280 9.104 0.176 RESID 65 (G): N 107.520 107.520 112.069 -4.549 RESID 65 (G): C 173.800 173.800 173.861 -0.061 RESID 65 (G): CA 45.780 45.780 44.828 0.952 RESID 65 (G): H 9.110 9.110 8.643 0.467 RESID 66 (K): N 121.600 121.600 119.527 2.073 RESID 66 (K): HA 4.780 4.780 4.540 0.240 RESID 66 (K): C 175.600 175.600 174.961 0.639 RESID 66 (K): CA 54.100 54.100 54.104 -0.004 RESID 66 (K): CB 34.620 34.620 36.317 -1.697 RESID 66 (K): H 7.910 7.910 8.108 -0.198 RESID 67 (E): N 129.400 129.400 121.642 7.758 RESID 67 (E): HA 4.070 4.070 4.233 -0.163 RESID 67 (E): C 175.030 175.030 175.620 -0.590 RESID 67 (E): CA 59.220 59.220 56.721 2.499 RESID 67 (E): CB 30.400 30.400 30.388 0.012 RESID 67 (E): H 8.940 8.940 8.591 0.349 RESID 68 (A): N 130.940 130.940 128.584 2.356 RESID 68 (A): HA 4.900 4.900 4.697 0.203 RESID 68 (A): C 176.000 176.000 175.469 0.531 RESID 68 (A): CA 51.000 51.000 51.117 -0.117 RESID 68 (A): CB 22.440 22.440 22.720 -0.280 RESID 68 (A): H 8.660 8.660 8.547 0.113 RESID 69 (D): N 120.500 120.500 124.192 -3.692 RESID 69 (D): HA 5.000 5.000 4.797 0.203 RESID 69 (D): C 174.400 174.400 175.997 -1.597 RESID 69 (D): CA 54.670 54.670 54.605 0.065 RESID 69 (D): CB 41.930 41.930 40.501 1.429 RESID 69 (D): H 8.330 8.330 8.708 -0.378 RESID 70 (I): N 125.540 125.540 120.615 4.925 RESID 70 (I): HA 4.510 4.510 4.602 -0.092 RESID 70 (I): C 175.300 175.300 174.463 0.837 RESID 70 (I): CA 57.690 57.690 59.332 -1.642 RESID 70 (I): CB 40.040 40.040 40.714 -0.674 RESID 70 (I): H 8.850 8.850 7.831 1.019 RESID 71 (T): N 123.860 123.860 117.080 6.780 RESID 71 (T): HA 5.240 5.240 4.922 0.318 RESID 71 (T): C 174.600 174.600 173.958 0.642 RESID 71 (T): CA 61.610 61.610 61.333 0.277 RESID 71 (T): CB 70.370 70.370 71.290 -0.920 RESID 71 (T): H 9.460 9.460 8.161 1.299 RESID 72 (T): N 115.980 115.980 117.948 -1.968 RESID 72 (T): HA 4.550 4.550 4.515 0.035 RESID 72 (T): C 177.300 177.300 175.752 1.548 RESID 72 (T): CA 60.550 60.550 60.188 0.362 RESID 72 (T): CB 70.710 70.710 70.281 0.429 RESID 72 (T): H 8.700 8.700 8.301 0.399 RESID 73 (M): N 119.830 119.830 117.418 2.412 RESID 73 (M): HA 4.110 4.110 4.279 -0.169 RESID 73 (M): C 176.200 176.200 176.750 -0.550 RESID 73 (M): CA 58.900 58.900 57.441 1.459 RESID 73 (M): CB 34.760 34.760 32.410 2.350 RESID 73 (M): H 10.360 10.360 8.505 1.855 RESID 74 (D): N 112.220 112.220 119.949 -7.729 RESID 74 (D): HA 4.800 4.800 4.440 0.360 RESID 74 (D): C 175.600 175.600 177.277 -1.677 RESID 74 (D): CA 52.630 52.630 55.388 -2.758 RESID 74 (D): CB 38.870 38.870 41.529 -2.659 RESID 74 (D): H 8.680 8.680 7.668 1.012 RESID 75 (G): N 108.040 108.040 106.227 1.813 RESID 75 (G): C 175.000 175.000 173.531 1.469 RESID 75 (G): CA 46.400 46.400 44.763 1.637 RESID 75 (G): H 7.600 7.600 7.488 0.112 RESID 76 (K): N 120.500 120.500 120.363 0.137 RESID 76 (K): HA 4.440 4.440 4.561 -0.121 RESID 76 (K): C 175.400 175.400 175.769 -0.369 RESID 76 (K): CA 55.240 55.240 55.058 0.182 RESID 76 (K): CB 33.500 33.500 33.457 0.043 RESID 76 (K): H 8.260 8.260 8.115 0.145 RESID 77 (K): N 119.300 119.300 123.723 -4.423 RESID 77 (K): HA 5.370 5.370 4.551 0.819 RESID 77 (K): C 176.100 176.100 176.342 -0.242 RESID 77 (K): CA 54.360 54.360 55.902 -1.542 RESID 77 (K): CB 32.840 32.840 32.336 0.504 RESID 77 (K): H 8.130 8.130 8.464 -0.334 RESID 78 (L): N 123.860 123.860 126.545 -2.685 RESID 78 (L): HA 4.910 4.910 4.744 0.166 RESID 78 (L): C 175.600 175.600 175.763 -0.163 RESID 78 (L): CA 53.170 53.170 54.018 -0.848 RESID 78 (L): CB 45.780 45.780 45.194 0.586 RESID 78 (L): H 9.028 9.028 8.195 0.833 RESID 79 (K): N 119.280 119.280 121.579 -2.299 RESID 79 (K): HA 5.615 5.615 5.096 0.519 RESID 79 (K): C 176.600 176.600 175.384 1.216 RESID 79 (K): CA 55.000 55.000 54.815 0.185 RESID 79 (K): CB 36.850 36.850 32.983 3.867 RESID 79 (K): H 8.240 8.240 8.377 -0.137 RESID 80 (C): N 115.980 115.980 125.119 -9.139 RESID 80 (C): HA 4.700 4.700 4.859 -0.159 RESID 80 (C): C 173.500 173.500 174.113 -0.613 RESID 80 (C): CA 56.500 56.500 57.289 -0.789 RESID 80 (C): CB 45.700 45.700 30.328 15.372 RESID 80 (C): H 8.306 8.306 8.364 -0.058 RESID 81 (T): N 122.000 122.000 124.741 -2.741 RESID 81 (T): HA 4.303 4.303 4.587 -0.284 RESID 81 (T): C 173.100 173.100 173.580 -0.480 RESID 81 (T): CA 62.460 62.460 61.309 1.151 RESID 81 (T): CB 68.200 68.200 67.029 1.170 RESID 81 (T): H 8.840 8.840 8.661 0.179 RESID 82 (V): N 132.160 132.160 127.593 4.567 RESID 82 (V): HA 4.449 4.449 4.306 0.143 RESID 82 (V): C 175.100 175.100 175.838 -0.738 RESID 82 (V): CA 61.760 61.760 62.325 -0.565 RESID 82 (V): CB 31.200 31.200 29.663 1.537 RESID 82 (V): H 9.520 9.520 7.807 1.713 RESID 83 (H): N 123.860 123.860 124.846 -0.986 RESID 83 (H): HA 5.009 5.009 4.979 0.030 RESID 83 (H): C 173.500 173.500 172.959 0.541 RESID 83 (H): CA 55.300 55.300 53.295 2.005 RESID 83 (H): CB 33.400 33.400 32.987 0.413 RESID 83 (H): H 8.740 8.740 8.565 0.175 RESID 84 (L): N 121.600 121.600 124.682 -3.082 RESID 84 (L): HA 5.420 5.420 4.622 0.798 RESID 84 (L): C 176.500 176.500 175.929 0.571 RESID 84 (L): CA 53.790 53.790 54.616 -0.826 RESID 84 (L): CB 44.740 44.740 42.614 2.126 RESID 84 (L): H 8.850 8.850 8.636 0.214 RESID 85 (A): N 128.800 128.800 129.395 -0.595 RESID 85 (A): HA 4.750 4.750 4.541 0.209 RESID 85 (A): C 177.000 177.000 176.616 0.384 RESID 85 (A): CA 51.480 51.480 52.138 -0.658 RESID 85 (A): CB 20.910 20.910 20.863 0.046 RESID 85 (A): H 9.230 9.230 8.955 0.275 RESID 86 (N): HA 4.430 4.430 4.360 0.070 RESID 86 (N): C 175.400 175.400 175.322 0.078 RESID 86 (N): CA 54.140 54.140 54.123 0.016 RESID 86 (N): CB 37.550 37.550 37.733 -0.183 RESID 87 (G): N 103.430 103.430 102.744 0.686 RESID 87 (G): C 173.800 173.800 173.478 0.322 RESID 87 (G): CA 45.670 45.670 45.136 0.534 RESID 87 (G): H 8.620 8.620 8.413 0.207 RESID 88 (K): N 120.490 120.490 118.042 2.448 RESID 88 (K): HA 5.120 5.120 5.249 -0.129 RESID 88 (K): C 175.500 175.500 174.673 0.827 RESID 88 (K): CA 55.140 55.140 53.411 1.728 RESID 88 (K): CB 34.610 34.610 35.154 -0.544 RESID 88 (K): H 7.880 7.880 7.505 0.375 RESID 89 (L): N 124.420 124.420 122.987 1.433 RESID 89 (L): HA 4.730 4.730 4.550 0.180 RESID 89 (L): C 176.700 176.700 175.443 1.257 RESID 89 (L): CA 54.500 54.500 54.081 0.419 RESID 89 (L): CB 44.150 44.150 42.671 1.479 RESID 89 (L): H 8.780 8.780 8.479 0.301 RESID 90 (V): N 122.500 122.500 122.244 0.256 RESID 90 (V): HA 5.420 5.420 4.177 1.243 RESID 90 (V): C 175.200 175.200 174.091 1.109 RESID 90 (V): CA 60.350 60.350 61.141 -0.791 RESID 90 (V): CB 35.930 35.930 32.951 2.979 RESID 90 (V): H 9.050 9.050 8.550 0.499 RESID 91 (C): N 123.100 123.100 129.455 -6.355 RESID 91 (C): HA 5.370 5.370 4.881 0.489 RESID 91 (C): C 172.700 172.700 173.157 -0.457 RESID 91 (C): CA 55.230 55.230 56.839 -1.609 RESID 91 (C): CB 42.970 42.970 26.724 16.246 RESID 91 (C): H 8.820 8.820 8.420 0.400 RESID 92 (K): N 128.900 128.900 128.047 0.853 RESID 92 (K): HA 5.000 5.000 4.636 0.364 RESID 92 (K): C 174.270 174.270 175.427 -1.157 RESID 92 (K): CA 55.360 55.360 55.540 -0.180 RESID 92 (K): CB 35.960 35.960 35.333 0.627 RESID 92 (K): H 9.450 9.450 8.397 1.053 RESID 93 (S): N 119.300 119.300 120.088 -0.788 RESID 93 (S): HA 4.710 4.710 4.858 -0.148 RESID 93 (S): C 174.200 174.200 174.866 -0.666 RESID 93 (S): CA 55.430 55.430 57.184 -1.754 RESID 93 (S): CB 66.460 66.460 64.813 1.647 RESID 93 (S): H 8.620 8.620 8.890 -0.270 RESID 94 (E): N 119.900 119.900 121.277 -1.377 RESID 94 (E): HA 4.090 4.090 4.307 -0.217 RESID 94 (E): C 177.600 177.600 177.301 0.299 RESID 94 (E): CA 59.440 59.440 58.529 0.911 RESID 94 (E): CB 29.360 29.360 29.957 -0.597 RESID 94 (E): H 8.670 8.670 8.854 -0.184 RESID 95 (K): N 113.500 113.500 116.935 -3.435 RESID 95 (K): HA 4.430 4.430 4.164 0.266 RESID 95 (K): C 175.980 175.980 175.026 0.954 RESID 95 (K): CA 56.180 56.180 55.386 0.794 RESID 95 (K): CB 35.220 35.220 32.606 2.614 RESID 95 (K): H 8.300 8.300 7.782 0.518 RESID 96 (F): N 113.270 113.270 117.629 -4.359 RESID 96 (F): HA 5.860 5.860 4.461 1.399 RESID 96 (F): C 173.900 173.900 173.738 0.162 RESID 96 (F): CA 55.890 55.890 56.201 -0.311 RESID 96 (F): CB 43.560 43.560 42.003 1.557 RESID 96 (F): H 7.000 7.000 7.391 -0.391 RESID 97 (S): N 112.050 112.050 113.565 -1.515 RESID 97 (S): HA 5.220 5.220 4.763 0.457 RESID 97 (S): C 172.560 172.560 172.742 -0.182 RESID 97 (S): CA 57.870 57.870 58.296 -0.426 RESID 97 (S): CB 65.990 65.990 65.423 0.567 RESID 97 (S): H 8.790 8.790 8.944 -0.154 RESID 98 (H): N 126.300 126.300 124.238 2.062 RESID 98 (H): HA 5.190 5.190 5.122 0.068 RESID 98 (H): C 174.500 174.500 173.369 1.131 RESID 98 (H): CA 56.260 56.260 54.691 1.569 RESID 98 (H): CB 36.270 36.270 32.563 3.707 RESID 98 (H): H 9.190 9.190 9.269 -0.079 RESID 99 (E): N 126.670 126.670 128.172 -1.502 RESID 99 (E): HA 5.390 5.390 4.643 0.747 RESID 99 (E): C 175.400 175.400 174.635 0.765 RESID 99 (E): CA 55.000 55.000 55.497 -0.497 RESID 99 (E): CB 34.000 34.000 31.862 2.138 RESID 99 (E): H 8.350 8.350 9.122 -0.772 RESID 101 (E): N 125.500 125.500 126.072 -0.572 RESID 101 (E): HA 5.160 5.160 4.714 0.446 RESID 101 (E): CA 54.090 54.090 55.004 -0.914 RESID 101 (E): CB 34.800 34.800 33.296 1.504 RESID 101 (E): H 8.900 8.900 8.141 0.759 RESID 102 (V): N 124.420 124.420 123.832 0.588 RESID 102 (V): HA 4.630 4.630 4.565 0.065 RESID 102 (V): C 175.200 175.200 175.621 -0.421 RESID 102 (V): CA 61.380 61.380 60.869 0.511 RESID 102 (V): CB 34.100 34.100 32.928 1.171 RESID 102 (V): H 8.790 8.790 8.498 0.292 RESID 103 (K): N 129.480 129.480 128.714 0.766 RESID 103 (K): HA 4.570 4.570 4.562 0.008 RESID 103 (K): C 176.500 176.500 176.573 -0.073 RESID 103 (K): CA 55.340 55.340 54.807 0.533 RESID 103 (K): CB 33.760 33.760 32.205 1.555 RESID 103 (K): H 8.950 8.950 9.049 -0.099 RESID 104 (G): N 116.700 116.700 115.943 0.757 RESID 104 (G): C 174.500 174.500 174.722 -0.222 RESID 104 (G): CA 47.680 47.680 46.282 1.399 RESID 104 (G): H 9.140 9.140 8.644 0.496 RESID 105 (N): N 125.540 125.540 125.141 0.399 RESID 105 (N): HA 5.000 5.000 5.026 -0.026 RESID 105 (N): CA 53.130 53.130 53.173 -0.043 RESID 105 (N): CB 39.060 39.060 40.661 -1.601 RESID 105 (N): H 9.030 9.030 8.479 0.551 RESID 106 (E): N 120.480 120.480 119.972 0.508 RESID 106 (E): HA 5.550 5.550 5.244 0.306 RESID 106 (E): CA 55.550 55.550 55.315 0.235 RESID 106 (E): CB 33.160 33.160 33.809 -0.649 RESID 106 (E): H 8.100 8.100 7.709 0.391 RESID 107 (M): N 124.080 124.080 125.250 -1.170 RESID 107 (M): HA 5.120 5.120 5.182 -0.062 RESID 107 (M): CA 53.700 53.700 54.113 -0.413 RESID 107 (M): CB 36.800 36.800 35.176 1.624 RESID 107 (M): H 8.930 8.930 9.252 -0.322 RESID 108 (V): N 126.820 126.820 123.454 3.366 RESID 108 (V): HA 5.250 5.250 4.514 0.736 RESID 108 (V): CA 61.340 61.340 60.552 0.788 RESID 108 (V): CB 34.900 34.900 31.551 3.349 RESID 108 (V): H 9.017 9.017 8.624 0.393 RESID 109 (E): N 128.300 128.300 126.732 1.568 RESID 109 (E): HA 5.040 5.040 5.024 0.016 RESID 109 (E): C 174.410 174.410 175.461 -1.051 RESID 109 (E): CA 54.440 54.440 54.164 0.276 RESID 109 (E): CB 34.760 34.760 33.658 1.102 RESID 109 (E): H 9.100 9.100 8.535 0.565 RESID 110 (T): N 120.760 120.760 117.933 2.827 RESID 110 (T): HA 4.850 4.850 4.919 -0.069 RESID 110 (T): C 174.900 174.900 173.064 1.836 RESID 110 (T): CA 61.980 61.980 61.934 0.047 RESID 110 (T): CB 69.520 69.520 70.962 -1.442 RESID 110 (T): H 8.876 8.876 8.620 0.256 RESID 111 (I): N 131.030 131.030 125.132 5.898 RESID 111 (I): HA 5.240 5.240 4.671 0.569 RESID 111 (I): C 174.600 174.600 174.593 0.007 RESID 111 (I): CA 60.310 60.310 58.907 1.403 RESID 111 (I): CB 41.220 41.220 41.277 -0.057 RESID 111 (I): H 9.490 9.490 8.928 0.562 RESID 112 (T): N 122.800 122.800 116.450 6.350 RESID 112 (T): HA 5.960 5.960 4.984 0.976 RESID 112 (T): C 174.370 174.370 173.277 1.093 RESID 112 (T): CA 61.180 61.180 62.227 -1.047 RESID 112 (T): CB 71.250 71.250 70.652 0.598 RESID 112 (T): H 9.490 9.490 8.247 1.243 RESID 113 (F): N 124.980 124.980 124.516 0.464 RESID 113 (F): HA 4.820 4.820 4.741 0.079 RESID 113 (F): C 175.700 175.700 175.848 -0.148 RESID 113 (F): CA 58.800 58.800 57.805 0.995 RESID 113 (F): CB 43.480 43.480 42.880 0.600 RESID 113 (F): H 9.000 9.000 8.568 0.432 RESID 114 (G): N 116.550 116.550 110.829 5.721 RESID 114 (G): C 175.300 175.300 174.675 0.625 RESID 114 (G): CA 46.840 46.840 45.863 0.977 RESID 114 (G): H 8.410 8.410 9.179 -0.769 RESID 115 (G): N 105.640 105.640 106.906 -1.266 RESID 115 (G): C 174.200 174.200 173.883 0.317 RESID 115 (G): CA 44.890 44.890 44.957 -0.067 RESID 115 (G): H 8.560 8.560 8.222 0.338 RESID 116 (V): N 123.600 123.600 120.886 2.714 RESID 116 (V): HA 4.310 4.310 4.315 -0.005 RESID 116 (V): C 174.640 174.640 174.978 -0.338 RESID 116 (V): CA 62.250 62.250 60.700 1.550 RESID 116 (V): CB 34.170 34.170 34.344 -0.175 RESID 116 (V): H 8.164 8.164 7.697 0.467 RESID 117 (T): N 123.270 123.270 123.919 -0.649 RESID 117 (T): HA 5.250 5.250 4.439 0.811 RESID 117 (T): C 173.800 173.800 173.223 0.577 RESID 117 (T): CA 61.900 61.900 61.639 0.261 RESID 117 (T): CB 70.450 70.450 68.656 1.794 RESID 117 (T): H 8.770 8.770 8.474 0.296 RESID 118 (L): N 132.800 132.800 129.490 3.310 RESID 118 (L): HA 4.880 4.880 4.919 -0.039 RESID 118 (L): C 175.200 175.200 174.942 0.258 RESID 118 (L): CA 53.570 53.570 53.792 -0.222 RESID 118 (L): CB 44.730 44.730 42.974 1.756 RESID 118 (L): H 9.700 9.700 7.627 2.073 RESID 119 (I): N 124.980 124.980 128.048 -3.068 RESID 119 (I): HA 5.240 5.240 4.268 0.972 RESID 119 (I): C 175.900 175.900 175.273 0.627 RESID 119 (I): CA 59.340 59.340 60.842 -1.502 RESID 119 (I): CB 39.550 39.550 38.523 1.027 RESID 119 (I): H 7.800 7.800 7.960 -0.160 RESID 120 (R): N 126.110 126.110 127.030 -0.920 RESID 120 (R): HA 5.040 5.040 4.629 0.411 RESID 120 (R): C 175.300 175.300 174.471 0.829 RESID 120 (R): CA 54.990 54.990 54.731 0.259 RESID 120 (R): CB 34.760 34.760 34.041 0.718 RESID 120 (R): H 9.400 9.400 8.477 0.923 RESID 121 (R): N 126.600 126.600 123.336 3.264 RESID 121 (R): HA 5.350 5.350 4.746 0.604 RESID 121 (R): C 175.020 175.020 174.949 0.071 RESID 121 (R): CA 55.250 55.250 54.237 1.013 RESID 121 (R): CB 31.830 31.830 31.876 -0.046 RESID 121 (R): H 9.110 9.110 8.032 1.078 RESID 122 (S): N 118.200 118.200 116.845 1.355 RESID 122 (S): HA 5.730 5.730 5.583 0.147 RESID 122 (S): C 173.010 173.010 173.221 -0.211 RESID 122 (S): CA 58.100 58.100 56.673 1.427 RESID 122 (S): CB 66.850 66.850 65.675 1.175 RESID 122 (S): H 9.290 9.290 8.998 0.292 RESID 123 (K): N 120.480 120.480 124.749 -4.269 RESID 123 (K): HA 5.780 5.780 5.158 0.622 RESID 123 (K): C 175.600 175.600 175.766 -0.166 RESID 123 (K): CA 54.130 54.130 54.794 -0.664 RESID 123 (K): CB 36.330 36.330 35.395 0.935 RESID 123 (K): H 8.650 8.650 9.269 -0.619 RESID 124 (R): N 124.980 124.980 126.070 -1.090 RESID 124 (R): HA 3.940 3.940 4.747 -0.807 RESID 124 (R): C 176.500 176.500 175.883 0.617 RESID 124 (R): CA 56.900 56.900 56.435 0.465 RESID 124 (R): CB 30.380 30.380 31.321 -0.941 RESID 124 (R): H 8.200 8.200 8.990 -0.790 N HA C CA CB H RESID 3 (S): -4.161 0.061 -0.636 -0.215 1.049 -0.201 RESID 4 (G): -1.605 ----- 0.577 -1.270 ----- 0.435 RESID 5 (T): 4.352 -0.139 0.306 2.093 -1.050 0.572 RESID 6 (W): 1.043 -0.098 ----- -0.386 0.805 0.653 RESID 7 (Q): ----- 0.224 1.046 -0.242 1.609 ----- RESID 8 (V): 2.903 -0.342 ----- 1.047 -0.118 -0.077 RESID 9 (Y): 1.919 0.146 1.489 1.062 0.648 0.554 RESID 10 (A): -0.452 0.229 -0.052 -0.415 0.240 -0.945 RESID 11 (Q): -0.764 0.834 -0.880 -0.619 3.938 0.213 RESID 12 (E): 1.578 0.119 -1.965 -1.002 1.551 0.483 RESID 13 (N): -0.968 0.031 0.432 1.588 0.425 0.281 RESID 14 (Y): -4.924 0.241 -0.233 -2.185 0.334 -0.058 RESID 15 (E): 0.091 -0.484 0.252 1.780 -0.352 -0.115 RESID 16 (E): -1.371 -0.200 0.040 1.215 -0.856 0.735 RESID 17 (F): 4.533 -0.340 -1.115 2.828 1.338 0.545 RESID 18 (L): -3.549 0.356 0.582 0.424 0.125 0.698 RESID 19 (K): 0.345 -0.079 0.884 0.250 0.244 0.203 RESID 20 (A): 5.075 -0.107 0.716 1.767 -0.957 0.478 RESID 21 (L): 0.063 -0.610 0.001 1.568 0.975 0.307 RESID 22 (A): -0.315 0.030 0.059 -0.466 -0.761 0.648 RESID 23 (L): -0.685 -0.061 -0.638 1.939 -1.197 -0.416 RESID 24 (P): ----- -0.060 0.112 0.618 0.166 ----- RESID 25 (E): -1.021 0.036 -0.312 -0.823 0.509 -0.076 RESID 26 (D): -1.763 -0.045 -0.876 -0.049 -0.531 0.386 RESID 27 (L): 1.184 0.099 -0.404 0.379 -0.235 -0.236 RESID 28 (I): -0.479 -0.210 -0.826 1.450 -0.411 -0.239 RESID 29 (K): -1.144 -0.195 0.191 1.238 0.473 -0.272 RESID 30 (M): -0.853 -0.052 -1.027 -0.871 0.119 0.052 RESID 31 (A): -1.629 0.125 ----- -1.419 0.845 -0.511 RESID 32 (R): 5.724 0.255 -0.001 2.746 0.753 0.073 RESID 33 (D): -1.306 0.236 0.379 0.053 -0.662 0.707 RESID 34 (I): -0.521 0.001 1.049 -0.342 -0.961 0.015 RESID 35 (K): 3.472 -0.086 -0.556 -0.879 0.372 0.533 RESID 36 (P): ----- 0.062 ----- 0.875 0.375 ----- RESID 37 (I): ----- 0.531 0.247 0.961 0.981 ----- RESID 38 (V): -0.618 0.818 -0.062 0.057 3.377 0.328 RESID 39 (E): -0.623 0.687 1.215 -1.587 0.707 1.347 RESID 40 (I): 1.003 -0.059 2.681 2.327 -2.228 0.975 RESID 41 (Q): 1.357 -0.468 -0.506 1.347 -0.314 0.513 RESID 42 (Q): 2.445 -0.048 -0.911 0.442 -0.627 -0.646 RESID 43 (K): 11.573 0.091 0.497 -0.284 0.041 0.640 RESID 44 (G): 7.376 ----- 0.441 1.780 ----- 0.179 RESID 45 (D): 2.698 -0.343 -0.498 -0.153 -1.254 0.218 RESID 46 (D): -1.147 -0.175 0.069 -1.078 0.091 0.055 RESID 47 (F): 0.244 0.363 1.951 0.877 1.616 0.054 RESID 48 (V): 0.471 0.028 1.240 1.236 1.160 -0.246 RESID 49 (V): -2.263 0.736 0.610 -0.261 1.214 0.027 RESID 50 (T): 3.213 0.391 0.013 0.174 1.383 0.416 RESID 51 (S): -0.727 0.782 0.129 -0.270 2.107 0.264 RESID 52 (K): -3.006 0.927 0.356 -0.487 3.590 1.501 RESID 53 (T): 1.494 0.229 0.656 0.769 -1.700 0.887 RESID 54 (P): ----- -0.277 1.185 3.202 0.417 ----- RESID 55 (R): -5.977 -0.060 -0.030 -0.438 -0.506 0.238 RESID 56 (Q): -0.463 0.379 -0.256 0.342 1.229 -0.993 RESID 57 (T): -1.475 0.306 -0.929 0.191 3.690 0.045 RESID 58 (V): 4.254 0.132 -0.487 0.528 2.832 1.161 RESID 59 (T): 6.180 0.344 -0.319 0.362 1.681 0.529 RESID 60 (N): -2.432 0.303 -0.435 0.262 3.450 0.030 RESID 61 (S): -1.557 0.091 0.072 0.485 -0.836 0.133 RESID 62 (F): 1.295 0.134 -0.135 0.032 -0.549 -0.307 RESID 63 (T): 2.570 0.355 0.885 -0.660 2.240 0.829 RESID 64 (L): -1.768 0.421 -0.460 -0.168 1.021 0.176 RESID 65 (G): -4.549 ----- -0.061 0.952 ----- 0.467 RESID 66 (K): 2.073 0.240 0.639 -0.004 -1.697 -0.198 RESID 67 (E): 7.758 -0.163 -0.590 2.499 0.012 0.349 RESID 68 (A): 2.356 0.203 0.531 -0.117 -0.280 0.113 RESID 69 (D): -3.692 0.203 -1.597 0.065 1.429 -0.378 RESID 70 (I): 4.925 -0.092 0.837 -1.642 -0.674 1.019 RESID 71 (T): 6.780 0.318 0.642 0.277 -0.920 1.299 RESID 72 (T): -1.968 0.035 1.548 0.362 0.429 0.399 RESID 73 (M): 2.412 -0.169 -0.550 1.459 2.350 1.855 RESID 74 (D): -7.729 0.360 -1.677 -2.758 -2.659 1.012 RESID 75 (G): 1.813 ----- 1.469 1.637 ----- 0.112 RESID 76 (K): 0.137 -0.121 -0.369 0.182 0.043 0.145 RESID 77 (K): -4.423 0.819 -0.242 -1.542 0.504 -0.334 RESID 78 (L): -2.685 0.166 -0.163 -0.848 0.586 0.833 RESID 79 (K): -2.299 0.519 1.216 0.185 3.867 -0.137 RESID 80 (C): -9.139 -0.159 -0.613 -0.789 15.372 -0.058 RESID 81 (T): -2.741 -0.284 -0.480 1.151 1.170 0.179 RESID 82 (V): 4.567 0.143 -0.738 -0.565 1.537 1.713 RESID 83 (H): -0.986 0.030 0.541 2.005 0.413 0.175 RESID 84 (L): -3.082 0.798 0.571 -0.826 2.126 0.214 RESID 85 (A): -0.595 0.209 0.384 -0.658 0.046 0.275 RESID 86 (N): ----- 0.070 0.078 0.016 -0.183 ----- RESID 87 (G): 0.686 ----- 0.322 0.534 ----- 0.207 RESID 88 (K): 2.448 -0.129 0.827 1.728 -0.544 0.375 RESID 89 (L): 1.433 0.180 1.257 0.419 1.479 0.301 RESID 90 (V): 0.256 1.243 1.109 -0.791 2.979 0.499 RESID 91 (C): -6.355 0.489 -0.457 -1.609 16.246 0.400 RESID 92 (K): 0.853 0.364 -1.157 -0.180 0.627 1.053 RESID 93 (S): -0.788 -0.148 -0.666 -1.754 1.647 -0.270 RESID 94 (E): -1.377 -0.217 0.299 0.911 -0.597 -0.184 RESID 95 (K): -3.435 0.266 0.954 0.794 2.614 0.518 RESID 96 (F): -4.359 1.399 0.162 -0.311 1.557 -0.391 RESID 97 (S): -1.515 0.457 -0.182 -0.426 0.567 -0.154 RESID 98 (H): 2.062 0.068 1.131 1.569 3.707 -0.079 RESID 99 (E): -1.502 0.747 0.765 -0.497 2.138 -0.772 RESID 101 (E): -0.572 0.446 ----- -0.914 1.504 0.759 RESID 102 (V): 0.588 0.065 -0.421 0.511 1.171 0.292 RESID 103 (K): 0.766 0.008 -0.073 0.533 1.555 -0.099 RESID 104 (G): 0.757 ----- -0.222 1.399 ----- 0.496 RESID 105 (N): 0.399 -0.026 ----- -0.043 -1.601 0.551 RESID 106 (E): 0.508 0.306 ----- 0.235 -0.649 0.391 RESID 107 (M): -1.170 -0.062 ----- -0.413 1.624 -0.322 RESID 108 (V): 3.366 0.736 ----- 0.788 3.349 0.393 RESID 109 (E): 1.568 0.016 -1.051 0.276 1.102 0.565 RESID 110 (T): 2.827 -0.069 1.836 0.047 -1.442 0.256 RESID 111 (I): 5.898 0.569 0.007 1.403 -0.057 0.562 RESID 112 (T): 6.350 0.976 1.093 -1.047 0.598 1.243 RESID 113 (F): 0.464 0.079 -0.148 0.995 0.600 0.432 RESID 114 (G): 5.721 ----- 0.625 0.977 ----- -0.769 RESID 115 (G): -1.266 ----- 0.317 -0.067 ----- 0.338 RESID 116 (V): 2.714 -0.005 -0.338 1.550 -0.175 0.467 RESID 117 (T): -0.649 0.811 0.577 0.261 1.794 0.296 RESID 118 (L): 3.310 -0.039 0.258 -0.222 1.756 2.073 RESID 119 (I): -3.068 0.972 0.627 -1.502 1.027 -0.160 RESID 120 (R): -0.920 0.411 0.829 0.259 0.718 0.923 RESID 121 (R): 3.264 0.604 0.071 1.013 -0.046 1.078 RESID 122 (S): 1.355 0.147 -0.211 1.427 1.175 0.292 RESID 123 (K): -4.269 0.622 -0.166 -0.664 0.935 -0.619 RESID 124 (R): -1.090 -0.807 0.617 0.465 -0.941 -0.790 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 115 Average Difference: -0.288 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 129 Average Difference: -0.175 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 113 Average Difference: -0.134 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 122 Average Difference: -0.293 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 2.569 ppm Count: 114 Average Difference: -0.916 +/- 2.411 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 115 Average Difference: -0.287 +/- 0.554 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.823 -0.363 RESID 2 (F): C 175.900 175.900 175.782 0.118 RESID 2 (F): CA 61.170 61.170 59.169 2.002 RESID 2 (F): CB 40.690 40.690 39.834 0.856 RESID 3 (S): N 111.380 111.380 115.138 -3.758 RESID 3 (S): HA 4.420 4.420 4.301 0.119 RESID 3 (S): C 174.700 174.700 174.677 0.023 RESID 3 (S): CA 60.000 60.000 59.463 0.537 RESID 3 (S): CB 64.140 64.140 62.572 1.568 RESID 3 (S): H 7.968 7.968 8.092 -0.124 RESID 4 (G): N 111.480 111.480 112.559 -1.079 RESID 4 (G): C 171.800 171.800 171.235 0.565 RESID 4 (G): CA 44.150 44.150 45.468 -1.318 RESID 4 (G): H 9.080 9.080 8.661 0.419 RESID 5 (T): N 117.770 117.770 112.973 4.797 RESID 5 (T): HA 4.980 4.980 5.083 -0.103 RESID 5 (T): C 173.190 173.190 172.784 0.406 RESID 5 (T): CA 62.930 62.930 61.012 1.918 RESID 5 (T): CB 69.310 69.310 70.720 -1.410 RESID 5 (T): H 8.270 8.270 7.603 0.667 RESID 6 (W): N 127.500 127.500 125.880 1.620 RESID 6 (W): HA 5.130 5.130 5.448 -0.318 RESID 6 (W): CA 55.300 55.300 55.602 -0.302 RESID 6 (W): CB 32.290 32.290 31.665 0.625 RESID 6 (W): H 9.560 9.560 8.848 0.712 RESID 7 (Q): HA 4.970 4.970 4.756 0.214 RESID 7 (Q): C 175.900 175.900 174.532 1.368 RESID 7 (Q): CA 54.720 54.720 54.691 0.029 RESID 7 (Q): CB 32.400 32.400 31.113 1.287 RESID 8 (V): N 131.400 131.400 128.940 2.460 RESID 8 (V): HA 4.450 4.450 4.752 -0.302 RESID 8 (V): CA 63.500 63.500 61.895 1.605 RESID 8 (V): CB 32.300 32.300 33.511 -1.211 RESID 8 (V): H 8.270 8.270 8.687 -0.416 RESID 9 (Y): N 123.300 123.300 122.455 0.845 RESID 9 (Y): HA 5.140 5.140 4.889 0.251 RESID 9 (Y): C 174.600 174.600 173.259 1.341 RESID 9 (Y): CA 56.600 56.600 56.046 0.554 RESID 9 (Y): CB 40.880 40.880 40.236 0.644 RESID 9 (Y): H 9.570 9.570 9.275 0.295 RESID 10 (A): N 125.800 125.800 125.900 -0.100 RESID 10 (A): HA 4.680 4.680 4.344 0.336 RESID 10 (A): C 175.200 175.200 176.065 -0.865 RESID 10 (A): CA 51.780 51.780 52.471 -0.691 RESID 10 (A): CB 22.070 22.070 20.960 1.110 RESID 10 (A): H 7.330 7.330 8.179 -0.849 RESID 11 (Q): N 118.300 118.300 118.970 -0.670 RESID 11 (Q): HA 5.370 5.370 4.539 0.831 RESID 11 (Q): C 174.700 174.700 175.254 -0.554 RESID 11 (Q): CA 54.460 54.460 55.078 -0.619 RESID 11 (Q): CB 32.870 32.870 29.440 3.430 RESID 11 (Q): H 8.700 8.700 8.434 0.266 RESID 12 (E): N 123.800 123.800 121.113 2.687 RESID 12 (E): HA 4.600 4.600 4.519 0.081 RESID 12 (E): C 175.700 175.700 177.268 -1.568 RESID 12 (E): CA 55.300 55.300 55.273 0.027 RESID 12 (E): CB 31.760 31.760 30.862 0.898 RESID 12 (E): H 9.130 9.130 8.428 0.702 RESID 13 (N): N 117.550 117.550 120.812 -3.262 RESID 13 (N): HA 4.790 4.790 4.742 0.048 RESID 13 (N): C 175.600 175.600 175.233 0.367 RESID 13 (N): CA 54.100 54.100 53.283 0.817 RESID 13 (N): CB 37.100 37.100 36.869 0.231 RESID 13 (N): H 9.130 9.130 8.916 0.214 RESID 14 (Y): N 118.280 118.280 123.604 -5.324 RESID 14 (Y): HA 4.360 4.360 4.114 0.246 RESID 14 (Y): C 176.500 176.500 176.619 -0.119 RESID 14 (Y): CA 60.590 60.590 62.909 -2.319 RESID 14 (Y): CB 39.450 39.450 38.878 0.572 RESID 14 (Y): H 7.900 7.900 8.426 -0.526 RESID 15 (E): N 118.600 118.600 117.967 0.633 RESID 15 (E): HA 3.550 3.550 3.968 -0.418 RESID 15 (E): C 178.500 178.500 178.457 0.043 RESID 15 (E): CA 61.170 61.170 59.716 1.454 RESID 15 (E): CB 28.700 28.700 28.695 0.005 RESID 15 (E): H 8.960 8.960 9.089 -0.129 RESID 16 (E): N 118.800 118.800 120.181 -1.381 RESID 16 (E): HA 3.880 3.880 4.107 -0.227 RESID 16 (E): C 178.600 178.600 178.699 -0.099 RESID 16 (E): CA 60.300 60.300 58.739 1.561 RESID 16 (E): CB 28.600 28.600 29.563 -0.963 RESID 16 (E): H 9.090 9.090 8.182 0.908 RESID 17 (F): N 124.200 124.200 120.648 3.552 RESID 17 (F): HA 3.960 3.960 4.225 -0.265 RESID 17 (F): C 176.400 176.400 177.156 -0.756 RESID 17 (F): CA 62.350 62.350 59.721 2.629 RESID 17 (F): CB 40.380 40.380 38.873 1.507 RESID 17 (F): H 8.410 8.410 7.869 0.541 RESID 18 (L): N 116.400 116.400 118.837 -2.437 RESID 18 (L): HA 3.780 3.780 3.436 0.344 RESID 18 (L): C 178.800 178.800 178.906 -0.106 RESID 18 (L): CA 58.240 58.240 57.738 0.502 RESID 18 (L): CB 41.220 41.220 41.051 0.169 RESID 18 (L): H 8.200 8.200 7.825 0.375 RESID 19 (K): N 116.590 116.590 117.738 -1.148 RESID 19 (K): HA 4.040 4.040 4.104 -0.064 RESID 19 (K): C 179.800 179.800 179.520 0.280 RESID 19 (K): CA 58.820 58.820 58.931 -0.111 RESID 19 (K): CB 32.150 32.150 31.986 0.164 RESID 19 (K): H 7.790 7.790 7.676 0.114 RESID 20 (A): N 126.110 126.110 121.118 4.992 RESID 20 (A): HA 4.160 4.160 4.193 -0.033 RESID 20 (A): C 178.600 178.600 178.104 0.496 RESID 20 (A): CA 55.300 55.300 54.125 1.175 RESID 20 (A): CB 17.700 17.700 18.606 -0.906 RESID 20 (A): H 7.990 7.990 7.567 0.423 RESID 21 (L): N 117.110 117.110 115.837 1.273 RESID 21 (L): HA 3.688 3.688 4.189 -0.501 RESID 21 (L): C 176.100 176.100 176.006 0.094 RESID 21 (L): CA 55.400 55.400 54.172 1.228 RESID 21 (L): CB 42.700 42.700 41.640 1.060 RESID 21 (L): H 7.380 7.380 7.028 0.352 RESID 22 (A): N 118.800 118.800 119.243 -0.443 RESID 22 (A): HA 3.985 3.985 4.023 -0.038 RESID 22 (A): C 177.000 177.000 176.690 0.310 RESID 22 (A): CA 52.370 52.370 52.590 -0.220 RESID 22 (A): CB 15.960 15.960 16.721 -0.761 RESID 22 (A): H 7.920 7.920 7.423 0.497 RESID 23 (L): N 118.470 118.470 119.701 -1.231 RESID 23 (L): HA 4.425 4.425 4.453 -0.028 RESID 23 (L): C 174.500 174.500 174.754 -0.254 RESID 23 (L): CA 54.130 54.130 52.432 1.698 RESID 23 (L): CB 41.220 41.220 42.471 -1.251 RESID 23 (L): H 6.950 6.950 7.452 -0.502 RESID 24 (P): HA 4.475 4.475 4.495 -0.020 RESID 24 (P): C 177.500 177.500 177.417 0.083 RESID 24 (P): CA 62.940 62.940 62.595 0.345 RESID 24 (P): CB 32.600 32.600 32.229 0.371 RESID 25 (E): N 122.500 122.500 123.276 -0.776 RESID 25 (E): HA 3.860 3.860 3.899 -0.039 RESID 25 (E): C 177.900 177.900 177.734 0.166 RESID 25 (E): CA 60.100 60.100 60.427 -0.327 RESID 25 (E): CB 29.690 29.690 29.417 0.273 RESID 25 (E): H 8.840 8.840 8.950 -0.110 RESID 26 (D): N 117.110 117.110 116.951 0.159 RESID 26 (D): HA 4.360 4.360 4.452 -0.092 RESID 26 (D): C 177.900 177.900 177.701 0.199 RESID 26 (D): CA 57.080 57.080 56.330 0.750 RESID 26 (D): CB 40.040 40.040 40.088 -0.048 RESID 26 (D): H 8.920 8.920 8.548 0.372 RESID 27 (L): N 121.990 121.990 120.666 1.324 RESID 27 (L): HA 4.270 4.270 4.317 -0.047 RESID 27 (L): C 178.070 178.070 178.070 0.000 RESID 27 (L): CA 57.650 57.650 57.081 0.569 RESID 27 (L): CB 42.230 42.230 42.685 -0.455 RESID 27 (L): H 7.220 7.220 7.418 -0.198 RESID 28 (I): N 120.350 120.350 119.707 0.643 RESID 28 (I): HA 3.317 3.317 3.550 -0.233 RESID 28 (I): C 177.400 177.400 177.973 -0.573 RESID 28 (I): CA 67.040 67.040 65.570 1.470 RESID 28 (I): CB 37.110 37.110 37.432 -0.322 RESID 28 (I): H 7.900 7.900 8.260 -0.360 RESID 29 (K): N 117.110 117.110 118.293 -1.183 RESID 29 (K): HA 3.947 3.947 4.089 -0.142 RESID 29 (K): C 178.900 178.900 177.759 1.141 RESID 29 (K): CA 60.000 60.000 58.991 1.009 RESID 29 (K): CB 32.390 32.390 32.162 0.228 RESID 29 (K): H 7.850 7.850 7.612 0.238 RESID 30 (M): N 117.110 117.110 117.009 0.101 RESID 30 (M): HA 4.320 4.320 4.513 -0.193 RESID 30 (M): C 177.500 177.500 177.995 -0.495 RESID 30 (M): CA 57.650 57.650 57.821 -0.171 RESID 30 (M): CB 32.970 32.970 33.890 -0.920 RESID 30 (M): H 7.450 7.450 7.547 -0.097 RESID 31 (A): N 120.480 120.480 122.072 -1.592 RESID 31 (A): HA 4.270 4.270 4.163 0.107 RESID 31 (A): CA 53.545 53.545 54.800 -1.255 RESID 31 (A): CB 19.290 19.290 18.452 0.838 RESID 31 (A): H 8.420 8.420 8.606 -0.186 RESID 32 (R): N 122.170 122.170 116.492 5.678 RESID 32 (R): HA 4.109 4.109 4.037 0.072 RESID 32 (R): C 176.500 176.500 176.764 -0.264 RESID 32 (R): CA 61.170 61.170 58.585 2.585 RESID 32 (R): CB 30.600 30.600 29.965 0.635 RESID 32 (R): H 7.770 7.770 7.705 0.065 RESID 33 (D): N 116.550 116.550 116.888 -0.338 RESID 33 (D): HA 4.920 4.920 4.715 0.205 RESID 33 (D): C 175.900 175.900 175.119 0.781 RESID 33 (D): CA 54.130 54.130 54.064 0.066 RESID 33 (D): CB 41.760 41.760 42.693 -0.933 RESID 33 (D): H 8.330 8.330 7.768 0.562 RESID 34 (I): N 120.060 120.060 120.549 -0.489 RESID 34 (I): HA 4.120 4.120 4.200 -0.080 RESID 34 (I): C 176.100 176.100 174.540 1.560 RESID 34 (I): CA 61.170 61.170 61.236 -0.067 RESID 34 (I): CB 37.860 37.860 39.147 -1.287 RESID 34 (I): H 7.240 7.240 7.130 0.110 RESID 35 (K): N 131.170 131.170 126.096 5.074 RESID 35 (K): HA 4.700 4.700 4.924 -0.224 RESID 35 (K): C 173.700 173.700 174.209 -0.509 RESID 35 (K): CA 52.970 52.970 53.324 -0.354 RESID 35 (K): CB 32.750 32.750 32.192 0.558 RESID 35 (K): H 8.980 8.980 8.608 0.372 RESID 36 (P): HA 4.510 4.510 4.366 0.144 RESID 36 (P): CA 63.523 63.523 62.842 0.681 RESID 36 (P): CB 32.840 32.840 32.377 0.463 RESID 37 (I): HA 4.920 4.920 4.211 0.709 RESID 37 (I): C 175.500 175.500 175.370 0.130 RESID 37 (I): CA 60.588 60.588 60.269 0.319 RESID 37 (I): CB 40.630 40.630 39.385 1.245 RESID 38 (V): N 129.000 129.000 129.504 -0.504 RESID 38 (V): HA 5.120 5.120 4.251 0.869 RESID 38 (V): C 175.100 175.100 174.947 0.153 RESID 38 (V): CA 61.176 61.176 61.789 -0.614 RESID 38 (V): CB 34.850 34.850 32.131 2.719 RESID 38 (V): H 9.540 9.540 9.032 0.508 RESID 39 (E): N 128.350 128.350 129.364 -1.014 RESID 39 (E): HA 5.440 5.440 4.587 0.853 RESID 39 (E): C 176.000 176.000 174.701 1.299 RESID 39 (E): CA 54.720 54.720 56.648 -1.928 RESID 39 (E): CB 32.410 32.410 31.053 1.357 RESID 39 (E): H 9.590 9.590 8.270 1.320 RESID 40 (I): N 126.110 126.110 126.232 -0.122 RESID 40 (I): HA 5.050 5.050 5.109 -0.059 RESID 40 (I): C 175.800 175.800 173.230 2.570 RESID 40 (I): CA 61.330 61.330 58.679 2.651 RESID 40 (I): CB 40.160 40.160 42.359 -2.199 RESID 40 (I): H 9.630 9.630 8.631 0.999 RESID 41 (Q): N 128.360 128.360 126.332 2.028 RESID 41 (Q): HA 4.720 4.720 4.827 -0.107 RESID 41 (Q): C 173.900 173.900 173.177 0.723 RESID 41 (Q): CA 54.940 54.940 54.156 0.784 RESID 41 (Q): CB 31.820 31.820 32.189 -0.369 RESID 41 (Q): H 9.270 9.270 8.565 0.705 RESID 42 (Q): N 126.110 126.110 121.497 4.613 RESID 42 (Q): HA 4.380 4.380 4.661 -0.281 RESID 42 (Q): C 174.700 174.700 174.932 -0.232 RESID 42 (Q): CA 54.150 54.150 53.856 0.294 RESID 42 (Q): CB 30.000 30.000 31.303 -1.303 RESID 42 (Q): H 8.250 8.250 8.267 -0.017 RESID 43 (K): N 130.610 130.610 119.613 10.997 RESID 43 (K): HA 4.460 4.460 4.411 0.049 RESID 43 (K): C 176.030 176.030 175.681 0.349 RESID 43 (K): CA 55.306 55.306 55.595 -0.289 RESID 43 (K): CB 33.270 33.270 34.102 -0.832 RESID 43 (K): H 8.820 8.820 8.230 0.590 RESID 44 (G): N 117.110 117.110 109.965 7.145 RESID 44 (G): C 174.300 174.300 173.674 0.626 RESID 44 (G): CA 47.480 47.480 45.725 1.755 RESID 44 (G): H 8.940 8.940 8.501 0.439 RESID 45 (D): N 127.799 127.799 121.291 6.508 RESID 45 (D): HA 4.870 4.870 4.849 0.021 RESID 45 (D): C 174.700 174.700 175.446 -0.746 RESID 45 (D): CA 54.719 54.719 54.976 -0.257 RESID 45 (D): CB 41.270 41.270 41.972 -0.702 RESID 45 (D): H 8.870 8.870 8.629 0.241 RESID 46 (D): N 120.480 120.480 119.545 0.935 RESID 46 (D): HA 5.230 5.230 5.379 -0.149 RESID 46 (D): C 175.070 175.070 174.419 0.651 RESID 46 (D): CA 54.132 54.132 53.559 0.573 RESID 46 (D): CB 41.570 41.570 41.859 -0.290 RESID 46 (D): H 8.060 8.060 7.735 0.325 RESID 47 (F): N 122.730 122.730 119.671 3.059 RESID 47 (F): HA 5.090 5.090 5.036 0.054 RESID 47 (F): C 176.400 176.400 174.673 1.727 RESID 47 (F): CA 56.420 56.420 55.416 1.004 RESID 47 (F): CB 44.150 44.150 42.976 1.174 RESID 47 (F): H 9.296 9.296 8.964 0.332 RESID 48 (V): N 121.690 121.690 121.617 0.073 RESID 48 (V): HA 4.500 4.500 4.415 0.085 RESID 48 (V): C 175.700 175.700 174.572 1.128 RESID 48 (V): CA 62.930 62.930 61.626 1.304 RESID 48 (V): CB 34.670 34.670 33.490 1.180 RESID 48 (V): H 8.520 8.520 9.164 -0.643 RESID 49 (V): N 127.200 127.200 129.772 -2.572 RESID 49 (V): HA 5.250 5.250 4.595 0.655 RESID 49 (V): C 175.700 175.700 175.465 0.235 RESID 49 (V): CA 61.180 61.180 61.845 -0.665 RESID 49 (V): CB 34.660 34.660 32.939 1.721 RESID 49 (V): H 9.330 9.330 9.399 -0.069 RESID 50 (T): N 128.500 128.500 125.766 2.734 RESID 50 (T): HA 5.430 5.430 4.916 0.514 RESID 50 (T): C 173.810 173.810 173.659 0.151 RESID 50 (T): CA 61.530 61.530 61.330 0.200 RESID 50 (T): CB 70.760 70.760 68.917 1.843 RESID 50 (T): H 9.730 9.730 9.429 0.301 RESID 51 (S): N 122.730 122.730 123.355 -0.625 RESID 51 (S): HA 5.430 5.430 4.681 0.749 RESID 51 (S): C 173.800 173.800 174.260 -0.460 RESID 51 (S): CA 57.060 57.060 57.409 -0.349 RESID 51 (S): CB 64.550 64.550 62.594 1.956 RESID 51 (S): H 9.190 9.190 8.718 0.472 RESID 52 (K): N 125.550 125.550 128.550 -3.000 RESID 52 (K): HA 5.310 5.310 4.500 0.810 RESID 52 (K): C 175.900 175.900 175.902 -0.002 RESID 52 (K): CA 56.120 56.120 56.471 -0.351 RESID 52 (K): CB 36.130 36.130 33.858 2.272 RESID 52 (K): H 9.490 9.490 8.154 1.336 RESID 53 (T): N 115.980 115.980 115.307 0.673 RESID 53 (T): HA 5.024 5.024 4.777 0.247 RESID 53 (T): C 173.400 173.400 173.734 -0.334 RESID 53 (T): CA 59.140 59.140 58.821 0.319 RESID 53 (T): CB 69.300 69.300 70.312 -1.012 RESID 53 (T): H 8.760 8.760 7.927 0.833 RESID 54 (P): HA 4.350 4.350 4.578 -0.228 RESID 54 (P): C 177.200 177.200 176.208 0.992 RESID 54 (P): CA 66.458 66.458 63.614 2.844 RESID 54 (P): CB 32.400 32.400 31.231 1.169 RESID 55 (R): N 111.480 111.480 116.819 -5.339 RESID 55 (R): HA 4.510 4.510 4.412 0.098 RESID 55 (R): C 175.800 175.800 175.452 0.348 RESID 55 (R): CA 55.893 55.893 56.587 -0.694 RESID 55 (R): CB 32.520 32.520 32.437 0.083 RESID 55 (R): H 8.010 8.010 8.061 -0.051 RESID 56 (Q): N 118.230 118.230 120.145 -1.915 RESID 56 (Q): HA 4.830 4.830 4.557 0.273 RESID 56 (Q): C 174.200 174.200 174.412 -0.212 RESID 56 (Q): CA 55.610 55.610 55.113 0.497 RESID 56 (Q): CB 32.880 32.880 30.825 2.055 RESID 56 (Q): H 7.530 7.530 8.116 -0.586 RESID 57 (T): N 120.480 120.480 122.591 -2.111 RESID 57 (T): HA 5.330 5.330 4.845 0.485 RESID 57 (T): C 174.000 174.000 174.641 -0.641 RESID 57 (T): CA 61.760 61.760 61.771 -0.011 RESID 57 (T): CB 71.500 71.500 69.469 2.031 RESID 57 (T): H 8.610 8.610 8.558 0.052 RESID 58 (V): N 125.200 125.200 124.813 0.387 RESID 58 (V): HA 4.540 4.540 4.665 -0.125 RESID 58 (V): C 174.400 174.400 174.263 0.137 RESID 58 (V): CA 61.170 61.170 59.082 2.088 RESID 58 (V): CB 35.560 35.560 35.454 0.106 RESID 58 (V): H 8.830 8.830 8.397 0.433 RESID 59 (T): N 125.500 125.500 118.320 7.180 RESID 59 (T): HA 5.260 5.260 4.982 0.278 RESID 59 (T): C 173.400 173.400 173.737 -0.337 RESID 59 (T): CA 61.980 61.980 61.331 0.649 RESID 59 (T): CB 71.150 71.150 70.358 0.793 RESID 59 (T): H 8.870 8.870 8.293 0.577 RESID 60 (N): N 124.700 124.700 126.299 -1.599 RESID 60 (N): HA 5.270 5.270 5.069 0.201 RESID 60 (N): C 173.300 173.300 173.779 -0.479 RESID 60 (N): CA 53.000 53.000 52.639 0.361 RESID 60 (N): CB 44.700 44.700 41.764 2.936 RESID 60 (N): H 9.180 9.180 9.245 -0.065 RESID 61 (S): N 115.980 115.980 118.271 -2.291 RESID 61 (S): HA 5.430 5.430 5.447 -0.017 RESID 61 (S): C 173.300 173.300 173.408 -0.108 RESID 61 (S): CA 57.060 57.060 56.731 0.329 RESID 61 (S): CB 65.590 65.590 66.003 -0.413 RESID 61 (S): H 8.840 8.840 8.740 0.100 RESID 62 (F): N 117.670 117.670 117.535 0.135 RESID 62 (F): HA 5.020 5.020 5.051 -0.031 RESID 62 (F): C 173.100 173.100 173.527 -0.427 RESID 62 (F): CA 56.590 56.590 56.486 0.103 RESID 62 (F): CB 40.030 40.030 40.712 -0.682 RESID 62 (F): H 8.235 8.235 8.588 -0.353 RESID 63 (T): N 119.920 119.920 116.220 3.700 RESID 63 (T): HA 5.500 5.500 5.153 0.347 RESID 63 (T): C 175.600 175.600 174.480 1.120 RESID 63 (T): CA 61.170 61.170 61.241 -0.071 RESID 63 (T): CB 72.320 72.320 70.855 1.465 RESID 63 (T): H 9.650 9.650 8.873 0.777 RESID 64 (L): N 126.300 126.300 127.882 -1.582 RESID 64 (L): HA 4.430 4.430 3.963 0.467 RESID 64 (L): C 178.000 178.000 178.501 -0.501 RESID 64 (L): CA 56.100 56.100 56.125 -0.025 RESID 64 (L): CB 41.330 41.330 40.771 0.559 RESID 64 (L): H 9.280 9.280 9.020 0.260 RESID 65 (G): N 107.520 107.520 112.557 -5.037 RESID 65 (G): C 173.800 173.800 173.457 0.343 RESID 65 (G): CA 45.780 45.780 45.086 0.695 RESID 65 (G): H 9.110 9.110 9.119 -0.009 RESID 66 (K): N 121.600 121.600 120.259 1.341 RESID 66 (K): HA 4.780 4.780 4.588 0.192 RESID 66 (K): C 175.600 175.600 175.283 0.317 RESID 66 (K): CA 54.100 54.100 54.632 -0.532 RESID 66 (K): CB 34.620 34.620 35.598 -0.978 RESID 66 (K): H 7.910 7.910 7.907 0.003 RESID 67 (E): N 129.400 129.400 122.438 6.962 RESID 67 (E): HA 4.070 4.070 4.235 -0.165 RESID 67 (E): C 175.030 175.030 174.932 0.098 RESID 67 (E): CA 59.220 59.220 56.532 2.688 RESID 67 (E): CB 30.400 30.400 30.153 0.247 RESID 67 (E): H 8.940 8.940 8.716 0.224 RESID 68 (A): N 130.940 130.940 128.950 1.990 RESID 68 (A): HA 4.900 4.900 4.682 0.218 RESID 68 (A): C 176.000 176.000 175.627 0.373 RESID 68 (A): CA 51.000 51.000 51.092 -0.092 RESID 68 (A): CB 22.440 22.440 22.518 -0.078 RESID 68 (A): H 8.660 8.660 8.085 0.575 RESID 69 (D): N 120.500 120.500 124.784 -4.284 RESID 69 (D): HA 5.000 5.000 4.830 0.171 RESID 69 (D): C 174.400 174.400 176.273 -1.873 RESID 69 (D): CA 54.670 54.670 54.926 -0.257 RESID 69 (D): CB 41.930 41.930 41.068 0.862 RESID 69 (D): H 8.330 8.330 8.687 -0.357 RESID 70 (I): N 125.540 125.540 122.876 2.664 RESID 70 (I): HA 4.510 4.510 4.601 -0.091 RESID 70 (I): C 175.300 175.300 174.427 0.873 RESID 70 (I): CA 57.690 57.690 59.430 -1.740 RESID 70 (I): CB 40.040 40.040 40.292 -0.252 RESID 70 (I): H 8.850 8.850 8.201 0.649 RESID 71 (T): N 123.860 123.860 117.862 5.998 RESID 71 (T): HA 5.240 5.240 4.829 0.411 RESID 71 (T): C 174.600 174.600 174.022 0.578 RESID 71 (T): CA 61.610 61.610 61.511 0.099 RESID 71 (T): CB 70.370 70.370 70.878 -0.508 RESID 71 (T): H 9.460 9.460 8.093 1.367 RESID 72 (T): N 115.980 115.980 119.470 -3.490 RESID 72 (T): HA 4.550 4.550 4.593 -0.043 RESID 72 (T): C 177.300 177.300 176.358 0.942 RESID 72 (T): CA 60.550 60.550 60.357 0.193 RESID 72 (T): CB 70.710 70.710 70.143 0.567 RESID 72 (T): H 8.700 8.700 8.247 0.453 RESID 73 (M): N 119.830 119.830 116.911 2.919 RESID 73 (M): HA 4.110 4.110 4.666 -0.556 RESID 73 (M): C 176.200 176.200 175.449 0.751 RESID 73 (M): CA 58.900 58.900 57.230 1.670 RESID 73 (M): CB 34.760 34.760 31.953 2.807 RESID 73 (M): H 10.360 10.360 8.679 1.681 RESID 74 (D): N 112.220 112.220 119.355 -7.135 RESID 74 (D): HA 4.800 4.800 4.630 0.170 RESID 74 (D): C 175.600 175.600 176.609 -1.009 RESID 74 (D): CA 52.630 52.630 54.511 -1.881 RESID 74 (D): CB 38.870 38.870 40.939 -2.069 RESID 74 (D): H 8.680 8.680 7.487 1.193 RESID 75 (G): N 108.040 108.040 106.839 1.201 RESID 75 (G): C 175.000 175.000 173.909 1.091 RESID 75 (G): CA 46.400 46.400 45.582 0.818 RESID 75 (G): H 7.600 7.600 7.637 -0.037 RESID 76 (K): N 120.500 120.500 120.231 0.269 RESID 76 (K): HA 4.440 4.440 4.547 -0.107 RESID 76 (K): C 175.400 175.400 175.529 -0.129 RESID 76 (K): CA 55.240 55.240 54.489 0.751 RESID 76 (K): CB 33.500 33.500 34.141 -0.641 RESID 76 (K): H 8.260 8.260 7.772 0.488 RESID 77 (K): N 119.300 119.300 125.177 -5.877 RESID 77 (K): HA 5.370 5.370 4.518 0.852 RESID 77 (K): C 176.100 176.100 176.152 -0.052 RESID 77 (K): CA 54.360 54.360 55.352 -0.992 RESID 77 (K): CB 32.840 32.840 31.728 1.112 RESID 77 (K): H 8.130 8.130 8.580 -0.450 RESID 78 (L): N 123.860 123.860 125.091 -1.231 RESID 78 (L): HA 4.910 4.910 4.882 0.028 RESID 78 (L): C 175.600 175.600 175.539 0.061 RESID 78 (L): CA 53.170 53.170 54.031 -0.861 RESID 78 (L): CB 45.780 45.780 46.025 -0.245 RESID 78 (L): H 9.028 9.028 8.080 0.948 RESID 79 (K): N 119.280 119.280 120.946 -1.666 RESID 79 (K): HA 5.615 5.615 5.002 0.613 RESID 79 (K): C 176.600 176.600 175.853 0.747 RESID 79 (K): CA 55.000 55.000 55.631 -0.631 RESID 79 (K): CB 36.850 36.850 33.175 3.675 RESID 79 (K): H 8.240 8.240 8.405 -0.165 RESID 80 (C): N 115.980 115.980 126.488 -10.508 RESID 80 (C): HA 4.700 4.700 4.743 -0.043 RESID 80 (C): C 173.500 173.500 175.242 -1.742 RESID 80 (C): CA 56.500 56.500 58.013 -1.513 RESID 80 (C): CB 45.700 45.700 26.802 18.898 RESID 80 (C): H 8.306 8.306 8.603 -0.297 RESID 81 (T): N 122.000 122.000 126.774 -4.774 RESID 81 (T): HA 4.303 4.303 4.457 -0.154 RESID 81 (T): C 173.100 173.100 174.035 -0.935 RESID 81 (T): CA 62.460 62.460 62.078 0.382 RESID 81 (T): CB 68.200 68.200 67.779 0.421 RESID 81 (T): H 8.840 8.840 8.724 0.116 RESID 82 (V): N 132.160 132.160 125.906 6.254 RESID 82 (V): HA 4.449 4.449 4.434 0.015 RESID 82 (V): C 175.100 175.100 175.223 -0.123 RESID 82 (V): CA 61.760 61.760 61.760 0.000 RESID 82 (V): CB 31.200 31.200 31.677 -0.477 RESID 82 (V): H 9.520 9.520 7.799 1.721 RESID 83 (H): N 123.860 123.860 122.437 1.423 RESID 83 (H): HA 5.009 5.009 4.877 0.132 RESID 83 (H): C 173.500 173.500 172.632 0.868 RESID 83 (H): CA 55.300 55.300 53.994 1.306 RESID 83 (H): CB 33.400 33.400 32.693 0.707 RESID 83 (H): H 8.740 8.740 9.088 -0.348 RESID 84 (L): N 121.600 121.600 124.522 -2.922 RESID 84 (L): HA 5.420 5.420 4.868 0.552 RESID 84 (L): C 176.500 176.500 175.510 0.990 RESID 84 (L): CA 53.790 53.790 54.099 -0.309 RESID 84 (L): CB 44.740 44.740 43.004 1.736 RESID 84 (L): H 8.850 8.850 8.447 0.403 RESID 85 (A): N 128.800 128.800 130.411 -1.611 RESID 85 (A): HA 4.750 4.750 4.631 0.119 RESID 85 (A): C 177.000 177.000 176.627 0.373 RESID 85 (A): CA 51.480 51.480 51.088 0.392 RESID 85 (A): CB 20.910 20.910 20.936 -0.026 RESID 85 (A): H 9.230 9.230 8.916 0.314 RESID 86 (N): HA 4.430 4.430 4.397 0.033 RESID 86 (N): C 175.400 175.400 175.429 -0.029 RESID 86 (N): CA 54.140 54.140 53.888 0.252 RESID 86 (N): CB 37.550 37.550 36.835 0.715 RESID 87 (G): N 103.430 103.430 102.890 0.540 RESID 87 (G): C 173.800 173.800 174.091 -0.291 RESID 87 (G): CA 45.670 45.670 45.359 0.311 RESID 87 (G): H 8.620 8.620 8.703 -0.083 RESID 88 (K): N 120.490 120.490 120.176 0.314 RESID 88 (K): HA 5.120 5.120 4.766 0.354 RESID 88 (K): C 175.500 175.500 174.691 0.809 RESID 88 (K): CA 55.140 55.140 54.606 0.534 RESID 88 (K): CB 34.610 34.610 35.009 -0.399 RESID 88 (K): H 7.880 7.880 7.639 0.241 RESID 89 (L): N 124.420 124.420 124.817 -0.397 RESID 89 (L): HA 4.730 4.730 4.326 0.404 RESID 89 (L): C 176.700 176.700 175.166 1.534 RESID 89 (L): CA 54.500 54.500 53.806 0.694 RESID 89 (L): CB 44.150 44.150 42.205 1.945 RESID 89 (L): H 8.780 8.780 8.430 0.350 RESID 90 (V): N 122.500 122.500 124.021 -1.521 RESID 90 (V): HA 5.420 5.420 4.310 1.110 RESID 90 (V): C 175.200 175.200 173.789 1.411 RESID 90 (V): CA 60.350 60.350 60.320 0.030 RESID 90 (V): CB 35.930 35.930 34.754 1.177 RESID 90 (V): H 9.050 9.050 8.687 0.363 RESID 91 (C): N 123.100 123.100 127.184 -4.084 RESID 91 (C): HA 5.370 5.370 5.163 0.207 RESID 91 (C): C 172.700 172.700 173.203 -0.503 RESID 91 (C): CA 55.230 55.230 57.426 -2.196 RESID 91 (C): CB 42.970 42.970 28.404 14.566 RESID 91 (C): H 8.820 8.820 8.608 0.212 RESID 92 (K): N 128.900 128.900 128.921 -0.021 RESID 92 (K): HA 5.000 5.000 5.064 -0.064 RESID 92 (K): C 174.270 174.270 175.194 -0.924 RESID 92 (K): CA 55.360 55.360 54.863 0.497 RESID 92 (K): CB 35.960 35.960 34.970 0.990 RESID 92 (K): H 9.450 9.450 8.544 0.906 RESID 93 (S): N 119.300 119.300 120.938 -1.638 RESID 93 (S): HA 4.710 4.710 4.877 -0.167 RESID 93 (S): C 174.200 174.200 174.693 -0.493 RESID 93 (S): CA 55.430 55.430 57.015 -1.585 RESID 93 (S): CB 66.460 66.460 65.871 0.589 RESID 93 (S): H 8.620 8.620 8.840 -0.220 RESID 94 (E): N 119.900 119.900 119.906 -0.006 RESID 94 (E): HA 4.090 4.090 4.206 -0.116 RESID 94 (E): C 177.600 177.600 177.359 0.241 RESID 94 (E): CA 59.440 59.440 58.525 0.915 RESID 94 (E): CB 29.360 29.360 30.041 -0.681 RESID 94 (E): H 8.670 8.670 8.673 -0.003 RESID 95 (K): N 113.500 113.500 118.060 -4.560 RESID 95 (K): HA 4.430 4.430 4.097 0.333 RESID 95 (K): C 175.980 175.980 175.119 0.861 RESID 95 (K): CA 56.180 56.180 56.291 -0.111 RESID 95 (K): CB 35.220 35.220 32.683 2.537 RESID 95 (K): H 8.300 8.300 7.836 0.464 RESID 96 (F): N 113.270 113.270 117.034 -3.764 RESID 96 (F): HA 5.860 5.860 4.411 1.449 RESID 96 (F): C 173.900 173.900 174.201 -0.301 RESID 96 (F): CA 55.890 55.890 56.236 -0.346 RESID 96 (F): CB 43.560 43.560 41.045 2.515 RESID 96 (F): H 7.000 7.000 7.339 -0.339 RESID 97 (S): N 112.050 112.050 112.947 -0.897 RESID 97 (S): HA 5.220 5.220 4.806 0.414 RESID 97 (S): C 172.560 172.560 172.703 -0.143 RESID 97 (S): CA 57.870 57.870 58.176 -0.306 RESID 97 (S): CB 65.990 65.990 65.470 0.520 RESID 97 (S): H 8.790 8.790 8.835 -0.045 RESID 98 (H): N 126.300 126.300 124.383 1.917 RESID 98 (H): HA 5.190 5.190 5.061 0.129 RESID 98 (H): C 174.500 174.500 173.681 0.819 RESID 98 (H): CA 56.260 56.260 54.563 1.697 RESID 98 (H): CB 36.270 36.270 33.059 3.211 RESID 98 (H): H 9.190 9.190 9.086 0.104 RESID 99 (E): N 126.670 126.670 128.009 -1.339 RESID 99 (E): HA 5.390 5.390 4.802 0.588 RESID 99 (E): C 175.400 175.400 174.634 0.766 RESID 99 (E): CA 55.000 55.000 55.176 -0.176 RESID 99 (E): CB 34.000 34.000 32.238 1.762 RESID 99 (E): H 8.350 8.350 9.398 -1.048 RESID 101 (E): N 125.500 125.500 122.328 3.172 RESID 101 (E): HA 5.160 5.160 4.611 0.549 RESID 101 (E): CA 54.090 54.090 55.288 -1.198 RESID 101 (E): CB 34.800 34.800 33.355 1.445 RESID 101 (E): H 8.900 8.900 8.582 0.318 RESID 102 (V): N 124.420 124.420 124.571 -0.151 RESID 102 (V): HA 4.630 4.630 4.366 0.264 RESID 102 (V): C 175.200 175.200 175.692 -0.492 RESID 102 (V): CA 61.380 61.380 61.383 -0.003 RESID 102 (V): CB 34.100 34.100 33.358 0.742 RESID 102 (V): H 8.790 8.790 8.540 0.250 RESID 103 (K): N 129.480 129.480 129.152 0.328 RESID 103 (K): HA 4.570 4.570 4.604 -0.034 RESID 103 (K): C 176.500 176.500 176.935 -0.435 RESID 103 (K): CA 55.340 55.340 54.984 0.356 RESID 103 (K): CB 33.760 33.760 32.306 1.454 RESID 103 (K): H 8.950 8.950 9.122 -0.172 RESID 104 (G): N 116.700 116.700 116.748 -0.048 RESID 104 (G): C 174.500 174.500 174.745 -0.245 RESID 104 (G): CA 47.680 47.680 47.208 0.472 RESID 104 (G): H 9.140 9.140 8.788 0.352 RESID 105 (N): N 125.540 125.540 122.153 3.387 RESID 105 (N): HA 5.000 5.000 4.939 0.061 RESID 105 (N): CA 53.130 53.130 52.845 0.285 RESID 105 (N): CB 39.060 39.060 39.858 -0.798 RESID 105 (N): H 9.030 9.030 8.457 0.573 RESID 106 (E): N 120.480 120.480 120.993 -0.513 RESID 106 (E): HA 5.550 5.550 5.147 0.403 RESID 106 (E): CA 55.550 55.550 55.532 0.018 RESID 106 (E): CB 33.160 33.160 33.164 -0.004 RESID 106 (E): H 8.100 8.100 7.918 0.182 RESID 107 (M): N 124.080 124.080 125.692 -1.612 RESID 107 (M): HA 5.120 5.120 5.205 -0.085 RESID 107 (M): CA 53.700 53.700 53.153 0.547 RESID 107 (M): CB 36.800 36.800 34.724 2.076 RESID 107 (M): H 8.930 8.930 9.379 -0.449 RESID 108 (V): N 126.820 126.820 123.208 3.612 RESID 108 (V): HA 5.250 5.250 4.746 0.504 RESID 108 (V): CA 61.340 61.340 59.462 1.878 RESID 108 (V): CB 34.900 34.900 32.727 2.173 RESID 108 (V): H 9.017 9.017 8.716 0.301 RESID 109 (E): N 128.300 128.300 124.680 3.620 RESID 109 (E): HA 5.040 5.040 5.234 -0.194 RESID 109 (E): C 174.410 174.410 175.351 -0.941 RESID 109 (E): CA 54.440 54.440 54.258 0.181 RESID 109 (E): CB 34.760 34.760 34.135 0.625 RESID 109 (E): H 9.100 9.100 8.371 0.729 RESID 110 (T): N 120.760 120.760 117.953 2.807 RESID 110 (T): HA 4.850 4.850 5.031 -0.181 RESID 110 (T): C 174.900 174.900 173.324 1.576 RESID 110 (T): CA 61.980 61.980 61.780 0.200 RESID 110 (T): CB 69.520 69.520 70.376 -0.856 RESID 110 (T): H 8.876 8.876 9.126 -0.250 RESID 111 (I): N 131.030 131.030 125.743 5.287 RESID 111 (I): HA 5.240 5.240 4.427 0.813 RESID 111 (I): C 174.600 174.600 174.580 0.020 RESID 111 (I): CA 60.310 60.310 59.345 0.965 RESID 111 (I): CB 41.220 41.220 41.360 -0.140 RESID 111 (I): H 9.490 9.490 8.829 0.661 RESID 112 (T): N 122.800 122.800 119.336 3.464 RESID 112 (T): HA 5.960 5.960 5.090 0.870 RESID 112 (T): C 174.370 174.370 173.230 1.140 RESID 112 (T): CA 61.180 61.180 61.493 -0.313 RESID 112 (T): CB 71.250 71.250 70.147 1.103 RESID 112 (T): H 9.490 9.490 8.236 1.254 RESID 113 (F): N 124.980 124.980 124.680 0.300 RESID 113 (F): HA 4.820 4.820 4.680 0.140 RESID 113 (F): C 175.700 175.700 175.804 -0.104 RESID 113 (F): CA 58.800 58.800 57.830 0.970 RESID 113 (F): CB 43.480 43.480 42.713 0.767 RESID 113 (F): H 9.000 9.000 8.572 0.428 RESID 114 (G): N 116.550 116.550 111.215 5.335 RESID 114 (G): C 175.300 175.300 174.707 0.593 RESID 114 (G): CA 46.840 46.840 45.853 0.987 RESID 114 (G): H 8.410 8.410 9.280 -0.870 RESID 115 (G): N 105.640 105.640 106.290 -0.650 RESID 115 (G): C 174.200 174.200 173.868 0.332 RESID 115 (G): CA 44.890 44.890 44.917 -0.027 RESID 115 (G): H 8.560 8.560 8.179 0.381 RESID 116 (V): N 123.600 123.600 121.410 2.190 RESID 116 (V): HA 4.310 4.310 4.420 -0.110 RESID 116 (V): C 174.640 174.640 174.774 -0.134 RESID 116 (V): CA 62.250 62.250 60.680 1.570 RESID 116 (V): CB 34.170 34.170 33.882 0.288 RESID 116 (V): H 8.164 8.164 7.763 0.401 RESID 117 (T): N 123.270 123.270 123.407 -0.137 RESID 117 (T): HA 5.250 5.250 4.621 0.629 RESID 117 (T): C 173.800 173.800 173.680 0.120 RESID 117 (T): CA 61.900 61.900 61.841 0.059 RESID 117 (T): CB 70.450 70.450 68.309 2.141 RESID 117 (T): H 8.770 8.770 8.565 0.205 RESID 118 (L): N 132.800 132.800 129.826 2.974 RESID 118 (L): HA 4.880 4.880 4.514 0.366 RESID 118 (L): C 175.200 175.200 174.409 0.791 RESID 118 (L): CA 53.570 53.570 53.611 -0.041 RESID 118 (L): CB 44.730 44.730 42.635 2.095 RESID 118 (L): H 9.700 9.700 8.355 1.345 RESID 119 (I): N 124.980 124.980 127.853 -2.873 RESID 119 (I): HA 5.240 5.240 4.644 0.596 RESID 119 (I): C 175.900 175.900 175.555 0.345 RESID 119 (I): CA 59.340 59.340 60.677 -1.337 RESID 119 (I): CB 39.550 39.550 38.910 0.640 RESID 119 (I): H 7.800 7.800 8.188 -0.388 RESID 120 (R): N 126.110 126.110 124.909 1.201 RESID 120 (R): HA 5.040 5.040 4.779 0.261 RESID 120 (R): C 175.300 175.300 174.240 1.060 RESID 120 (R): CA 54.990 54.990 53.778 1.212 RESID 120 (R): CB 34.760 34.760 33.410 1.350 RESID 120 (R): H 9.400 9.400 8.842 0.558 RESID 121 (R): N 126.600 126.600 119.469 7.131 RESID 121 (R): HA 5.350 5.350 4.544 0.806 RESID 121 (R): C 175.020 175.020 174.465 0.555 RESID 121 (R): CA 55.250 55.250 55.303 -0.053 RESID 121 (R): CB 31.830 31.830 32.688 -0.859 RESID 121 (R): H 9.110 9.110 8.004 1.106 RESID 122 (S): N 118.200 118.200 119.955 -1.755 RESID 122 (S): HA 5.730 5.730 5.571 0.159 RESID 122 (S): C 173.010 173.010 173.440 -0.430 RESID 122 (S): CA 58.100 58.100 57.074 1.026 RESID 122 (S): CB 66.850 66.850 65.512 1.338 RESID 122 (S): H 9.290 9.290 8.955 0.335 RESID 123 (K): N 120.480 120.480 123.337 -2.857 RESID 123 (K): HA 5.780 5.780 5.184 0.596 RESID 123 (K): C 175.600 175.600 176.127 -0.527 RESID 123 (K): CA 54.130 54.130 54.678 -0.548 RESID 123 (K): CB 36.330 36.330 35.347 0.983 RESID 123 (K): H 8.650 8.650 9.275 -0.625 RESID 124 (R): N 124.980 124.980 124.927 0.053 RESID 124 (R): HA 3.940 3.940 4.717 -0.777 RESID 124 (R): C 176.500 176.500 176.005 0.495 RESID 124 (R): CA 56.900 56.900 57.194 -0.294 RESID 124 (R): CB 30.380 30.380 30.873 -0.493 RESID 124 (R): H 8.200 8.200 8.765 -0.565 N HA C CA CB H RESID 3 (S): -3.758 0.119 0.023 0.537 1.568 -0.124 RESID 4 (G): -1.079 ----- 0.565 -1.318 ----- 0.419 RESID 5 (T): 4.797 -0.103 0.406 1.918 -1.410 0.667 RESID 6 (W): 1.620 -0.318 ----- -0.302 0.625 0.712 RESID 7 (Q): ----- 0.214 1.368 0.029 1.287 ----- RESID 8 (V): 2.460 -0.302 ----- 1.605 -1.211 -0.416 RESID 9 (Y): 0.845 0.251 1.341 0.554 0.644 0.295 RESID 10 (A): -0.100 0.336 -0.865 -0.691 1.110 -0.849 RESID 11 (Q): -0.670 0.831 -0.554 -0.619 3.430 0.266 RESID 12 (E): 2.687 0.081 -1.568 0.027 0.898 0.702 RESID 13 (N): -3.262 0.048 0.367 0.817 0.231 0.214 RESID 14 (Y): -5.324 0.246 -0.119 -2.319 0.572 -0.526 RESID 15 (E): 0.633 -0.418 0.043 1.454 0.005 -0.129 RESID 16 (E): -1.381 -0.227 -0.099 1.561 -0.963 0.908 RESID 17 (F): 3.552 -0.265 -0.756 2.629 1.507 0.541 RESID 18 (L): -2.437 0.344 -0.106 0.502 0.169 0.375 RESID 19 (K): -1.148 -0.064 0.280 -0.111 0.164 0.114 RESID 20 (A): 4.992 -0.033 0.496 1.175 -0.906 0.423 RESID 21 (L): 1.273 -0.501 0.094 1.228 1.060 0.352 RESID 22 (A): -0.443 -0.038 0.310 -0.220 -0.761 0.497 RESID 23 (L): -1.231 -0.028 -0.254 1.698 -1.251 -0.502 RESID 24 (P): ----- -0.020 0.083 0.345 0.371 ----- RESID 25 (E): -0.776 -0.039 0.166 -0.327 0.273 -0.110 RESID 26 (D): 0.159 -0.092 0.199 0.750 -0.048 0.372 RESID 27 (L): 1.324 -0.047 0.000 0.569 -0.455 -0.198 RESID 28 (I): 0.643 -0.233 -0.573 1.470 -0.322 -0.360 RESID 29 (K): -1.183 -0.142 1.141 1.009 0.228 0.238 RESID 30 (M): 0.101 -0.193 -0.495 -0.171 -0.920 -0.097 RESID 31 (A): -1.592 0.107 ----- -1.255 0.838 -0.186 RESID 32 (R): 5.678 0.072 -0.264 2.585 0.635 0.065 RESID 33 (D): -0.338 0.205 0.781 0.066 -0.933 0.562 RESID 34 (I): -0.489 -0.080 1.560 -0.067 -1.287 0.110 RESID 35 (K): 5.074 -0.224 -0.509 -0.354 0.558 0.372 RESID 36 (P): ----- 0.144 ----- 0.681 0.463 ----- RESID 37 (I): ----- 0.709 0.130 0.319 1.245 ----- RESID 38 (V): -0.504 0.869 0.153 -0.614 2.719 0.508 RESID 39 (E): -1.014 0.853 1.299 -1.928 1.357 1.320 RESID 40 (I): -0.122 -0.059 2.570 2.651 -2.199 0.999 RESID 41 (Q): 2.028 -0.107 0.723 0.784 -0.369 0.705 RESID 42 (Q): 4.613 -0.281 -0.232 0.294 -1.303 -0.017 RESID 43 (K): 10.997 0.049 0.349 -0.289 -0.832 0.590 RESID 44 (G): 7.145 ----- 0.626 1.755 ----- 0.439 RESID 45 (D): 6.508 0.021 -0.746 -0.257 -0.702 0.241 RESID 46 (D): 0.935 -0.149 0.651 0.573 -0.290 0.325 RESID 47 (F): 3.059 0.054 1.727 1.004 1.174 0.332 RESID 48 (V): 0.073 0.085 1.128 1.304 1.180 -0.643 RESID 49 (V): -2.572 0.655 0.235 -0.665 1.721 -0.069 RESID 50 (T): 2.734 0.514 0.151 0.200 1.843 0.301 RESID 51 (S): -0.625 0.749 -0.460 -0.349 1.956 0.472 RESID 52 (K): -3.000 0.810 -0.002 -0.351 2.272 1.336 RESID 53 (T): 0.673 0.247 -0.334 0.319 -1.012 0.833 RESID 54 (P): ----- -0.228 0.992 2.844 1.169 ----- RESID 55 (R): -5.339 0.098 0.348 -0.694 0.083 -0.051 RESID 56 (Q): -1.915 0.273 -0.212 0.497 2.055 -0.586 RESID 57 (T): -2.111 0.485 -0.641 -0.011 2.031 0.052 RESID 58 (V): 0.387 -0.125 0.137 2.088 0.106 0.433 RESID 59 (T): 7.180 0.278 -0.337 0.649 0.793 0.577 RESID 60 (N): -1.599 0.201 -0.479 0.361 2.936 -0.065 RESID 61 (S): -2.291 -0.017 -0.108 0.329 -0.413 0.100 RESID 62 (F): 0.135 -0.031 -0.427 0.103 -0.682 -0.353 RESID 63 (T): 3.700 0.347 1.120 -0.071 1.465 0.777 RESID 64 (L): -1.582 0.467 -0.501 -0.025 0.559 0.260 RESID 65 (G): -5.037 ----- 0.343 0.695 ----- -0.009 RESID 66 (K): 1.341 0.192 0.317 -0.532 -0.978 0.003 RESID 67 (E): 6.962 -0.165 0.098 2.688 0.247 0.224 RESID 68 (A): 1.990 0.218 0.373 -0.092 -0.078 0.575 RESID 69 (D): -4.284 0.171 -1.873 -0.257 0.862 -0.357 RESID 70 (I): 2.664 -0.091 0.873 -1.740 -0.252 0.649 RESID 71 (T): 5.998 0.411 0.578 0.099 -0.508 1.367 RESID 72 (T): -3.490 -0.043 0.942 0.193 0.567 0.453 RESID 73 (M): 2.919 -0.556 0.751 1.670 2.807 1.681 RESID 74 (D): -7.135 0.170 -1.009 -1.881 -2.069 1.193 RESID 75 (G): 1.201 ----- 1.091 0.818 ----- -0.037 RESID 76 (K): 0.269 -0.107 -0.129 0.751 -0.641 0.488 RESID 77 (K): -5.877 0.852 -0.052 -0.992 1.112 -0.450 RESID 78 (L): -1.231 0.028 0.061 -0.861 -0.245 0.948 RESID 79 (K): -1.666 0.613 0.747 -0.631 3.675 -0.165 RESID 80 (C): -10.508 -0.043 -1.742 -1.513 18.898 -0.297 RESID 81 (T): -4.774 -0.154 -0.935 0.382 0.421 0.116 RESID 82 (V): 6.254 0.015 -0.123 0.000 -0.477 1.721 RESID 83 (H): 1.423 0.132 0.868 1.306 0.707 -0.348 RESID 84 (L): -2.922 0.552 0.990 -0.309 1.736 0.403 RESID 85 (A): -1.611 0.119 0.373 0.392 -0.026 0.314 RESID 86 (N): ----- 0.033 -0.029 0.252 0.715 ----- RESID 87 (G): 0.540 ----- -0.291 0.311 ----- -0.083 RESID 88 (K): 0.314 0.354 0.809 0.534 -0.399 0.241 RESID 89 (L): -0.397 0.404 1.534 0.694 1.945 0.350 RESID 90 (V): -1.521 1.110 1.411 0.030 1.177 0.363 RESID 91 (C): -4.084 0.207 -0.503 -2.196 14.566 0.212 RESID 92 (K): -0.021 -0.064 -0.924 0.497 0.990 0.906 RESID 93 (S): -1.638 -0.167 -0.493 -1.585 0.589 -0.220 RESID 94 (E): -0.006 -0.116 0.241 0.915 -0.681 -0.003 RESID 95 (K): -4.560 0.333 0.861 -0.111 2.537 0.464 RESID 96 (F): -3.764 1.449 -0.301 -0.346 2.515 -0.339 RESID 97 (S): -0.897 0.414 -0.143 -0.306 0.520 -0.045 RESID 98 (H): 1.917 0.129 0.819 1.697 3.211 0.104 RESID 99 (E): -1.339 0.588 0.766 -0.176 1.762 -1.048 RESID 101 (E): 3.172 0.549 ----- -1.198 1.445 0.318 RESID 102 (V): -0.151 0.264 -0.492 -0.003 0.742 0.250 RESID 103 (K): 0.328 -0.034 -0.435 0.356 1.454 -0.172 RESID 104 (G): -0.048 ----- -0.245 0.472 ----- 0.352 RESID 105 (N): 3.387 0.061 ----- 0.285 -0.798 0.573 RESID 106 (E): -0.513 0.403 ----- 0.018 -0.004 0.182 RESID 107 (M): -1.612 -0.085 ----- 0.547 2.076 -0.449 RESID 108 (V): 3.612 0.504 ----- 1.878 2.173 0.301 RESID 109 (E): 3.620 -0.194 -0.941 0.181 0.625 0.729 RESID 110 (T): 2.807 -0.181 1.576 0.200 -0.856 -0.250 RESID 111 (I): 5.287 0.813 0.020 0.965 -0.140 0.661 RESID 112 (T): 3.464 0.870 1.140 -0.313 1.103 1.254 RESID 113 (F): 0.300 0.140 -0.104 0.970 0.767 0.428 RESID 114 (G): 5.335 ----- 0.593 0.987 ----- -0.870 RESID 115 (G): -0.650 ----- 0.332 -0.027 ----- 0.381 RESID 116 (V): 2.190 -0.110 -0.134 1.570 0.288 0.401 RESID 117 (T): -0.137 0.629 0.120 0.059 2.141 0.205 RESID 118 (L): 2.974 0.366 0.791 -0.041 2.095 1.345 RESID 119 (I): -2.873 0.596 0.345 -1.337 0.640 -0.388 RESID 120 (R): 1.201 0.261 1.060 1.212 1.350 0.558 RESID 121 (R): 7.131 0.806 0.555 -0.053 -0.859 1.106 RESID 122 (S): -1.755 0.159 -0.430 1.026 1.338 0.335 RESID 123 (K): -2.857 0.596 -0.527 -0.548 0.983 -0.625 RESID 124 (R): 0.053 -0.777 0.495 -0.294 -0.493 -0.565 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 115 Average Difference: -0.343 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 129 Average Difference: -0.170 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 113 Average Difference: -0.186 +/- 0.739 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 122 Average Difference: -0.292 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 2.592 ppm Count: 114 Average Difference: -0.852 +/- 2.458 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 115 Average Difference: -0.252 +/- 0.528 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.787 -0.327 RESID 2 (F): C 175.900 175.900 176.944 -1.044 RESID 2 (F): CA 61.170 61.170 58.775 2.395 RESID 2 (F): CB 40.690 40.690 39.867 0.823 RESID 3 (S): N 111.380 111.380 115.268 -3.888 RESID 3 (S): HA 4.420 4.420 4.390 0.030 RESID 3 (S): C 174.700 174.700 174.815 -0.115 RESID 3 (S): CA 60.000 60.000 59.788 0.211 RESID 3 (S): CB 64.140 64.140 62.369 1.771 RESID 3 (S): H 7.968 7.968 8.207 -0.239 RESID 4 (G): N 111.480 111.480 111.678 -0.198 RESID 4 (G): C 171.800 171.800 171.412 0.388 RESID 4 (G): CA 44.150 44.150 45.327 -1.177 RESID 4 (G): H 9.080 9.080 8.472 0.608 RESID 5 (T): N 117.770 117.770 113.199 4.571 RESID 5 (T): HA 4.980 4.980 5.086 -0.106 RESID 5 (T): C 173.190 173.190 173.208 -0.018 RESID 5 (T): CA 62.930 62.930 60.256 2.674 RESID 5 (T): CB 69.310 69.310 70.655 -1.345 RESID 5 (T): H 8.270 8.270 7.791 0.479 RESID 6 (W): N 127.500 127.500 126.149 1.351 RESID 6 (W): HA 5.130 5.130 5.316 -0.186 RESID 6 (W): CA 55.300 55.300 55.612 -0.312 RESID 6 (W): CB 32.290 32.290 31.169 1.121 RESID 6 (W): H 9.560 9.560 8.898 0.662 RESID 7 (Q): HA 4.970 4.970 4.793 0.177 RESID 7 (Q): C 175.900 175.900 174.922 0.978 RESID 7 (Q): CA 54.720 54.720 54.228 0.492 RESID 7 (Q): CB 32.400 32.400 29.858 2.542 RESID 8 (V): N 131.400 131.400 128.522 2.878 RESID 8 (V): HA 4.450 4.450 4.743 -0.293 RESID 8 (V): CA 63.500 63.500 61.943 1.557 RESID 8 (V): CB 32.300 32.300 32.385 -0.085 RESID 8 (V): H 8.270 8.270 8.391 -0.121 RESID 9 (Y): N 123.300 123.300 121.041 2.259 RESID 9 (Y): HA 5.140 5.140 4.805 0.335 RESID 9 (Y): C 174.600 174.600 173.271 1.329 RESID 9 (Y): CA 56.600 56.600 56.618 -0.018 RESID 9 (Y): CB 40.880 40.880 40.622 0.258 RESID 9 (Y): H 9.570 9.570 9.049 0.521 RESID 10 (A): N 125.800 125.800 127.911 -2.111 RESID 10 (A): HA 4.680 4.680 4.513 0.168 RESID 10 (A): C 175.200 175.200 175.546 -0.346 RESID 10 (A): CA 51.780 51.780 52.362 -0.582 RESID 10 (A): CB 22.070 22.070 20.158 1.912 RESID 10 (A): H 7.330 7.330 8.038 -0.708 RESID 11 (Q): N 118.300 118.300 118.970 -0.670 RESID 11 (Q): HA 5.370 5.370 4.522 0.848 RESID 11 (Q): C 174.700 174.700 175.204 -0.504 RESID 11 (Q): CA 54.460 54.460 55.694 -1.234 RESID 11 (Q): CB 32.870 32.870 29.135 3.735 RESID 11 (Q): H 8.700 8.700 8.702 -0.002 RESID 12 (E): N 123.800 123.800 120.872 2.928 RESID 12 (E): HA 4.600 4.600 4.587 0.013 RESID 12 (E): C 175.700 175.700 175.957 -0.257 RESID 12 (E): CA 55.300 55.300 55.566 -0.266 RESID 12 (E): CB 31.760 31.760 31.582 0.178 RESID 12 (E): H 9.130 9.130 8.285 0.845 RESID 13 (N): N 117.550 117.550 119.985 -2.435 RESID 13 (N): HA 4.790 4.790 4.420 0.370 RESID 13 (N): C 175.600 175.600 174.613 0.987 RESID 13 (N): CA 54.100 54.100 54.796 -0.696 RESID 13 (N): CB 37.100 37.100 37.180 -0.080 RESID 13 (N): H 9.130 9.130 9.178 -0.048 RESID 14 (Y): N 118.280 118.280 119.152 -0.872 RESID 14 (Y): HA 4.360 4.360 4.411 -0.051 RESID 14 (Y): C 176.500 176.500 176.707 -0.207 RESID 14 (Y): CA 60.590 60.590 61.258 -0.667 RESID 14 (Y): CB 39.450 39.450 39.830 -0.380 RESID 14 (Y): H 7.900 7.900 8.073 -0.173 RESID 15 (E): N 118.600 118.600 117.492 1.108 RESID 15 (E): HA 3.550 3.550 4.113 -0.563 RESID 15 (E): C 178.500 178.500 178.781 -0.281 RESID 15 (E): CA 61.170 61.170 59.375 1.795 RESID 15 (E): CB 28.700 28.700 28.718 -0.017 RESID 15 (E): H 8.960 8.960 9.164 -0.204 RESID 16 (E): N 118.800 118.800 119.475 -0.675 RESID 16 (E): HA 3.880 3.880 4.303 -0.423 RESID 16 (E): C 178.600 178.600 177.774 0.826 RESID 16 (E): CA 60.300 60.300 57.954 2.346 RESID 16 (E): CB 28.600 28.600 28.995 -0.395 RESID 16 (E): H 9.090 9.090 8.814 0.276 RESID 17 (F): N 124.200 124.200 121.009 3.191 RESID 17 (F): HA 3.960 3.960 4.281 -0.321 RESID 17 (F): C 176.400 176.400 176.911 -0.511 RESID 17 (F): CA 62.350 62.350 59.471 2.879 RESID 17 (F): CB 40.380 40.380 38.966 1.414 RESID 17 (F): H 8.410 8.410 7.425 0.985 RESID 18 (L): N 116.400 116.400 117.874 -1.474 RESID 18 (L): HA 3.780 3.780 3.525 0.255 RESID 18 (L): C 178.800 178.800 178.519 0.281 RESID 18 (L): CA 58.240 58.240 57.863 0.377 RESID 18 (L): CB 41.220 41.220 41.140 0.080 RESID 18 (L): H 8.200 8.200 7.667 0.533 RESID 19 (K): N 116.590 116.590 115.847 0.743 RESID 19 (K): HA 4.040 4.040 4.057 -0.017 RESID 19 (K): C 179.800 179.800 178.166 1.634 RESID 19 (K): CA 58.820 58.820 58.577 0.243 RESID 19 (K): CB 32.150 32.150 32.022 0.128 RESID 19 (K): H 7.790 7.790 7.902 -0.112 RESID 20 (A): N 126.110 126.110 120.954 5.156 RESID 20 (A): HA 4.160 4.160 4.227 -0.067 RESID 20 (A): C 178.600 178.600 178.657 -0.057 RESID 20 (A): CA 55.300 55.300 53.689 1.611 RESID 20 (A): CB 17.700 17.700 18.878 -1.178 RESID 20 (A): H 7.990 7.990 7.377 0.613 RESID 21 (L): N 117.110 117.110 116.371 0.739 RESID 21 (L): HA 3.688 3.688 4.182 -0.494 RESID 21 (L): C 176.100 176.100 175.943 0.157 RESID 21 (L): CA 55.400 55.400 54.244 1.156 RESID 21 (L): CB 42.700 42.700 41.327 1.373 RESID 21 (L): H 7.380 7.380 7.062 0.318 RESID 22 (A): N 118.800 118.800 119.144 -0.344 RESID 22 (A): HA 3.985 3.985 3.968 0.017 RESID 22 (A): C 177.000 177.000 176.855 0.145 RESID 22 (A): CA 52.370 52.370 52.554 -0.184 RESID 22 (A): CB 15.960 15.960 16.806 -0.846 RESID 22 (A): H 7.920 7.920 7.223 0.697 RESID 23 (L): N 118.470 118.470 119.469 -0.999 RESID 23 (L): HA 4.425 4.425 4.526 -0.101 RESID 23 (L): C 174.500 174.500 174.923 -0.423 RESID 23 (L): CA 54.130 54.130 51.803 2.328 RESID 23 (L): CB 41.220 41.220 42.712 -1.492 RESID 23 (L): H 6.950 6.950 7.432 -0.482 RESID 24 (P): HA 4.475 4.475 4.512 -0.037 RESID 24 (P): C 177.500 177.500 177.376 0.124 RESID 24 (P): CA 62.940 62.940 62.565 0.375 RESID 24 (P): CB 32.600 32.600 32.231 0.369 RESID 25 (E): N 122.500 122.500 123.176 -0.676 RESID 25 (E): HA 3.860 3.860 3.834 0.026 RESID 25 (E): C 177.900 177.900 178.253 -0.353 RESID 25 (E): CA 60.100 60.100 59.942 0.158 RESID 25 (E): CB 29.690 29.690 29.482 0.208 RESID 25 (E): H 8.840 8.840 8.913 -0.073 RESID 26 (D): N 117.110 117.110 117.422 -0.312 RESID 26 (D): HA 4.360 4.360 4.435 -0.075 RESID 26 (D): C 177.900 177.900 177.677 0.223 RESID 26 (D): CA 57.080 57.080 56.375 0.705 RESID 26 (D): CB 40.040 40.040 39.975 0.065 RESID 26 (D): H 8.920 8.920 8.634 0.286 RESID 27 (L): N 121.990 121.990 120.798 1.192 RESID 27 (L): HA 4.270 4.270 4.240 0.030 RESID 27 (L): C 178.070 178.070 177.975 0.095 RESID 27 (L): CA 57.650 57.650 57.316 0.335 RESID 27 (L): CB 42.230 42.230 42.386 -0.156 RESID 27 (L): H 7.220 7.220 7.353 -0.133 RESID 28 (I): N 120.350 120.350 118.832 1.518 RESID 28 (I): HA 3.317 3.317 3.571 -0.254 RESID 28 (I): C 177.400 177.400 177.948 -0.548 RESID 28 (I): CA 67.040 67.040 65.257 1.783 RESID 28 (I): CB 37.110 37.110 37.443 -0.333 RESID 28 (I): H 7.900 7.900 8.316 -0.416 RESID 29 (K): N 117.110 117.110 117.974 -0.864 RESID 29 (K): HA 3.947 3.947 4.110 -0.163 RESID 29 (K): C 178.900 178.900 177.788 1.112 RESID 29 (K): CA 60.000 60.000 58.815 1.185 RESID 29 (K): CB 32.390 32.390 32.215 0.175 RESID 29 (K): H 7.850 7.850 7.481 0.369 RESID 30 (M): N 117.110 117.110 117.380 -0.270 RESID 30 (M): HA 4.320 4.320 4.421 -0.101 RESID 30 (M): C 177.500 177.500 178.273 -0.773 RESID 30 (M): CA 57.650 57.650 57.974 -0.324 RESID 30 (M): CB 32.970 32.970 33.282 -0.312 RESID 30 (M): H 7.450 7.450 7.511 -0.061 RESID 31 (A): N 120.480 120.480 122.139 -1.659 RESID 31 (A): HA 4.270 4.270 4.144 0.126 RESID 31 (A): CA 53.545 53.545 55.072 -1.526 RESID 31 (A): CB 19.290 19.290 18.424 0.866 RESID 31 (A): H 8.420 8.420 8.152 0.268 RESID 32 (R): N 122.170 122.170 117.378 4.792 RESID 32 (R): HA 4.109 4.109 4.064 0.045 RESID 32 (R): C 176.500 176.500 176.430 0.070 RESID 32 (R): CA 61.170 61.170 57.991 3.179 RESID 32 (R): CB 30.600 30.600 30.167 0.433 RESID 32 (R): H 7.770 7.770 7.731 0.039 RESID 33 (D): N 116.550 116.550 118.368 -1.818 RESID 33 (D): HA 4.920 4.920 4.737 0.183 RESID 33 (D): C 175.900 175.900 174.881 1.019 RESID 33 (D): CA 54.130 54.130 53.803 0.327 RESID 33 (D): CB 41.760 41.760 42.138 -0.378 RESID 33 (D): H 8.330 8.330 7.878 0.452 RESID 34 (I): N 120.060 120.060 121.701 -1.641 RESID 34 (I): HA 4.120 4.120 4.334 -0.214 RESID 34 (I): C 176.100 176.100 174.792 1.308 RESID 34 (I): CA 61.170 61.170 60.840 0.329 RESID 34 (I): CB 37.860 37.860 40.211 -2.351 RESID 34 (I): H 7.240 7.240 7.778 -0.538 RESID 35 (K): N 131.170 131.170 128.867 2.303 RESID 35 (K): HA 4.700 4.700 4.803 -0.103 RESID 35 (K): C 173.700 173.700 174.443 -0.743 RESID 35 (K): CA 52.970 52.970 53.825 -0.855 RESID 35 (K): CB 32.750 32.750 32.404 0.346 RESID 35 (K): H 8.980 8.980 8.578 0.402 RESID 36 (P): HA 4.510 4.510 4.460 0.050 RESID 36 (P): CA 63.523 63.523 62.501 1.022 RESID 36 (P): CB 32.840 32.840 32.617 0.223 RESID 37 (I): HA 4.920 4.920 4.296 0.624 RESID 37 (I): C 175.500 175.500 175.289 0.211 RESID 37 (I): CA 60.588 60.588 60.057 0.531 RESID 37 (I): CB 40.630 40.630 39.585 1.045 RESID 38 (V): N 129.000 129.000 129.527 -0.527 RESID 38 (V): HA 5.120 5.120 4.269 0.851 RESID 38 (V): C 175.100 175.100 174.735 0.365 RESID 38 (V): CA 61.176 61.176 61.929 -0.753 RESID 38 (V): CB 34.850 34.850 32.698 2.152 RESID 38 (V): H 9.540 9.540 9.123 0.417 RESID 39 (E): N 128.350 128.350 128.920 -0.570 RESID 39 (E): HA 5.440 5.440 4.666 0.774 RESID 39 (E): C 176.000 176.000 174.642 1.358 RESID 39 (E): CA 54.720 54.720 56.407 -1.687 RESID 39 (E): CB 32.410 32.410 31.659 0.751 RESID 39 (E): H 9.590 9.590 8.342 1.248 RESID 40 (I): N 126.110 126.110 125.988 0.122 RESID 40 (I): HA 5.050 5.050 4.946 0.104 RESID 40 (I): C 175.800 175.800 173.022 2.778 RESID 40 (I): CA 61.330 61.330 59.284 2.046 RESID 40 (I): CB 40.160 40.160 42.010 -1.850 RESID 40 (I): H 9.630 9.630 8.523 1.107 RESID 41 (Q): N 128.360 128.360 127.542 0.818 RESID 41 (Q): HA 4.720 4.720 4.879 -0.159 RESID 41 (Q): C 173.900 173.900 173.107 0.793 RESID 41 (Q): CA 54.940 54.940 54.163 0.777 RESID 41 (Q): CB 31.820 31.820 32.379 -0.559 RESID 41 (Q): H 9.270 9.270 8.945 0.325 RESID 42 (Q): N 126.110 126.110 121.924 4.186 RESID 42 (Q): HA 4.380 4.380 4.690 -0.310 RESID 42 (Q): C 174.700 174.700 174.759 -0.059 RESID 42 (Q): CA 54.150 54.150 54.383 -0.233 RESID 42 (Q): CB 30.000 30.000 31.297 -1.297 RESID 42 (Q): H 8.250 8.250 8.427 -0.177 RESID 43 (K): N 130.610 130.610 121.741 8.869 RESID 43 (K): HA 4.460 4.460 4.544 -0.084 RESID 43 (K): C 176.030 176.030 176.207 -0.177 RESID 43 (K): CA 55.306 55.306 55.959 -0.653 RESID 43 (K): CB 33.270 33.270 32.900 0.370 RESID 43 (K): H 8.820 8.820 8.594 0.226 RESID 44 (G): N 117.110 117.110 113.532 3.578 RESID 44 (G): C 174.300 174.300 174.331 -0.031 RESID 44 (G): CA 47.480 47.480 45.844 1.636 RESID 44 (G): H 8.940 8.940 8.491 0.449 RESID 45 (D): N 127.799 127.799 124.658 3.141 RESID 45 (D): HA 4.870 4.870 4.991 -0.121 RESID 45 (D): C 174.700 174.700 175.149 -0.449 RESID 45 (D): CA 54.719 54.719 54.432 0.287 RESID 45 (D): CB 41.270 41.270 42.767 -1.497 RESID 45 (D): H 8.870 8.870 8.536 0.334 RESID 46 (D): N 120.480 120.480 120.947 -0.467 RESID 46 (D): HA 5.230 5.230 5.315 -0.085 RESID 46 (D): C 175.070 175.070 174.490 0.580 RESID 46 (D): CA 54.132 54.132 54.409 -0.277 RESID 46 (D): CB 41.570 41.570 42.392 -0.822 RESID 46 (D): H 8.060 8.060 7.512 0.548 RESID 47 (F): N 122.730 122.730 122.753 -0.023 RESID 47 (F): HA 5.090 5.090 4.977 0.113 RESID 47 (F): C 176.400 176.400 174.527 1.873 RESID 47 (F): CA 56.420 56.420 55.701 0.719 RESID 47 (F): CB 44.150 44.150 42.719 1.431 RESID 47 (F): H 9.296 9.296 9.279 0.017 RESID 48 (V): N 121.690 121.690 121.993 -0.303 RESID 48 (V): HA 4.500 4.500 4.424 0.076 RESID 48 (V): C 175.700 175.700 174.721 0.979 RESID 48 (V): CA 62.930 62.930 61.765 1.165 RESID 48 (V): CB 34.670 34.670 33.005 1.665 RESID 48 (V): H 8.520 8.520 9.235 -0.715 RESID 49 (V): N 127.200 127.200 129.598 -2.398 RESID 49 (V): HA 5.250 5.250 4.760 0.490 RESID 49 (V): C 175.700 175.700 175.543 0.157 RESID 49 (V): CA 61.180 61.180 61.537 -0.357 RESID 49 (V): CB 34.660 34.660 33.533 1.127 RESID 49 (V): H 9.330 9.330 9.320 0.010 RESID 50 (T): N 128.500 128.500 124.431 4.069 RESID 50 (T): HA 5.430 5.430 5.026 0.404 RESID 50 (T): C 173.810 173.810 173.464 0.346 RESID 50 (T): CA 61.530 61.530 61.624 -0.094 RESID 50 (T): CB 70.760 70.760 70.265 0.495 RESID 50 (T): H 9.730 9.730 9.439 0.291 RESID 51 (S): N 122.730 122.730 123.406 -0.676 RESID 51 (S): HA 5.430 5.430 4.841 0.589 RESID 51 (S): C 173.800 173.800 173.776 0.024 RESID 51 (S): CA 57.060 57.060 57.135 -0.075 RESID 51 (S): CB 64.550 64.550 63.217 1.333 RESID 51 (S): H 9.190 9.190 8.828 0.362 RESID 52 (K): N 125.550 125.550 128.317 -2.767 RESID 52 (K): HA 5.310 5.310 4.437 0.873 RESID 52 (K): C 175.900 175.900 176.130 -0.230 RESID 52 (K): CA 56.120 56.120 55.841 0.279 RESID 52 (K): CB 36.130 36.130 32.868 3.262 RESID 52 (K): H 9.490 9.490 8.487 1.003 RESID 53 (T): N 115.980 115.980 115.940 0.040 RESID 53 (T): HA 5.024 5.024 4.839 0.185 RESID 53 (T): C 173.400 173.400 174.066 -0.666 RESID 53 (T): CA 59.140 59.140 58.196 0.945 RESID 53 (T): CB 69.300 69.300 69.516 -0.216 RESID 53 (T): H 8.760 8.760 8.090 0.670 RESID 54 (P): HA 4.350 4.350 4.646 -0.296 RESID 54 (P): C 177.200 177.200 176.076 1.124 RESID 54 (P): CA 66.458 66.458 63.702 2.756 RESID 54 (P): CB 32.400 32.400 31.668 0.732 RESID 55 (R): N 111.480 111.480 117.019 -5.539 RESID 55 (R): HA 4.510 4.510 4.490 0.020 RESID 55 (R): C 175.800 175.800 175.777 0.023 RESID 55 (R): CA 55.893 55.893 56.453 -0.560 RESID 55 (R): CB 32.520 32.520 32.772 -0.252 RESID 55 (R): H 8.010 8.010 7.627 0.383 RESID 56 (Q): N 118.230 118.230 119.011 -0.781 RESID 56 (Q): HA 4.830 4.830 4.614 0.216 RESID 56 (Q): C 174.200 174.200 174.475 -0.275 RESID 56 (Q): CA 55.610 55.610 55.202 0.408 RESID 56 (Q): CB 32.880 32.880 32.671 0.209 RESID 56 (Q): H 7.530 7.530 8.223 -0.693 RESID 57 (T): N 120.480 120.480 119.341 1.139 RESID 57 (T): HA 5.330 5.330 4.957 0.373 RESID 57 (T): C 174.000 174.000 174.786 -0.786 RESID 57 (T): CA 61.760 61.760 61.326 0.434 RESID 57 (T): CB 71.500 71.500 69.581 1.919 RESID 57 (T): H 8.610 8.610 8.505 0.105 RESID 58 (V): N 125.200 125.200 126.348 -1.148 RESID 58 (V): HA 4.540 4.540 4.676 -0.136 RESID 58 (V): C 174.400 174.400 174.569 -0.169 RESID 58 (V): CA 61.170 61.170 59.613 1.557 RESID 58 (V): CB 35.560 35.560 34.745 0.816 RESID 58 (V): H 8.830 8.830 8.530 0.300 RESID 59 (T): N 125.500 125.500 119.465 6.035 RESID 59 (T): HA 5.260 5.260 4.955 0.305 RESID 59 (T): C 173.400 173.400 173.894 -0.494 RESID 59 (T): CA 61.980 61.980 61.582 0.398 RESID 59 (T): CB 71.150 71.150 70.505 0.645 RESID 59 (T): H 8.870 8.870 8.380 0.490 RESID 60 (N): N 124.700 124.700 125.298 -0.598 RESID 60 (N): HA 5.270 5.270 5.090 0.180 RESID 60 (N): C 173.300 173.300 173.482 -0.182 RESID 60 (N): CA 53.000 53.000 52.900 0.100 RESID 60 (N): CB 44.700 44.700 42.579 2.121 RESID 60 (N): H 9.180 9.180 9.068 0.112 RESID 61 (S): N 115.980 115.980 117.401 -1.421 RESID 61 (S): HA 5.430 5.430 5.463 -0.033 RESID 61 (S): C 173.300 173.300 173.163 0.137 RESID 61 (S): CA 57.060 57.060 56.730 0.330 RESID 61 (S): CB 65.590 65.590 66.645 -1.055 RESID 61 (S): H 8.840 8.840 8.659 0.181 RESID 62 (F): N 117.670 117.670 116.753 0.917 RESID 62 (F): HA 5.020 5.020 4.893 0.127 RESID 62 (F): C 173.100 173.100 173.090 0.010 RESID 62 (F): CA 56.590 56.590 57.107 -0.517 RESID 62 (F): CB 40.030 40.030 40.404 -0.374 RESID 62 (F): H 8.235 8.235 8.851 -0.616 RESID 63 (T): N 119.920 119.920 116.269 3.651 RESID 63 (T): HA 5.500 5.500 5.060 0.440 RESID 63 (T): C 175.600 175.600 174.836 0.764 RESID 63 (T): CA 61.170 61.170 61.418 -0.248 RESID 63 (T): CB 72.320 72.320 70.510 1.810 RESID 63 (T): H 9.650 9.650 8.732 0.918 RESID 64 (L): N 126.300 126.300 127.877 -1.577 RESID 64 (L): HA 4.430 4.430 3.931 0.499 RESID 64 (L): C 178.000 178.000 177.650 0.350 RESID 64 (L): CA 56.100 56.100 56.071 0.029 RESID 64 (L): CB 41.330 41.330 40.346 0.984 RESID 64 (L): H 9.280 9.280 9.013 0.267 RESID 65 (G): N 107.520 107.520 111.836 -4.316 RESID 65 (G): C 173.800 173.800 173.948 -0.148 RESID 65 (G): CA 45.780 45.780 44.909 0.871 RESID 65 (G): H 9.110 9.110 8.975 0.135 RESID 66 (K): N 121.600 121.600 121.519 0.081 RESID 66 (K): HA 4.780 4.780 4.643 0.137 RESID 66 (K): C 175.600 175.600 175.323 0.277 RESID 66 (K): CA 54.100 54.100 54.310 -0.210 RESID 66 (K): CB 34.620 34.620 34.675 -0.056 RESID 66 (K): H 7.910 7.910 8.053 -0.143 RESID 67 (E): N 129.400 129.400 122.107 7.293 RESID 67 (E): HA 4.070 4.070 4.743 -0.673 RESID 67 (E): C 175.030 175.030 175.599 -0.569 RESID 67 (E): CA 59.220 59.220 55.413 3.807 RESID 67 (E): CB 30.400 30.400 30.952 -0.552 RESID 67 (E): H 8.940 8.940 8.706 0.234 RESID 68 (A): N 130.940 130.940 130.358 0.582 RESID 68 (A): HA 4.900 4.900 4.770 0.130 RESID 68 (A): C 176.000 176.000 175.574 0.426 RESID 68 (A): CA 51.000 51.000 50.678 0.322 RESID 68 (A): CB 22.440 22.440 22.358 0.082 RESID 68 (A): H 8.660 8.660 8.746 -0.086 RESID 69 (D): N 120.500 120.500 122.147 -1.647 RESID 69 (D): HA 5.000 5.000 4.770 0.230 RESID 69 (D): C 174.400 174.400 175.839 -1.439 RESID 69 (D): CA 54.670 54.670 53.613 1.057 RESID 69 (D): CB 41.930 41.930 39.963 1.967 RESID 69 (D): H 8.330 8.330 8.575 -0.245 RESID 70 (I): N 125.540 125.540 119.026 6.514 RESID 70 (I): HA 4.510 4.510 4.583 -0.073 RESID 70 (I): C 175.300 175.300 174.971 0.329 RESID 70 (I): CA 57.690 57.690 59.288 -1.598 RESID 70 (I): CB 40.040 40.040 40.361 -0.321 RESID 70 (I): H 8.850 8.850 7.951 0.899 RESID 71 (T): N 123.860 123.860 117.561 6.299 RESID 71 (T): HA 5.240 5.240 4.961 0.279 RESID 71 (T): C 174.600 174.600 174.184 0.416 RESID 71 (T): CA 61.610 61.610 61.342 0.268 RESID 71 (T): CB 70.370 70.370 70.274 0.096 RESID 71 (T): H 9.460 9.460 8.532 0.928 RESID 72 (T): N 115.980 115.980 118.744 -2.764 RESID 72 (T): HA 4.550 4.550 4.619 -0.069 RESID 72 (T): C 177.300 177.300 176.794 0.506 RESID 72 (T): CA 60.550 60.550 59.720 0.830 RESID 72 (T): CB 70.710 70.710 70.282 0.428 RESID 72 (T): H 8.700 8.700 8.055 0.645 RESID 73 (M): N 119.830 119.830 120.777 -0.947 RESID 73 (M): HA 4.110 4.110 4.358 -0.248 RESID 73 (M): C 176.200 176.200 176.175 0.025 RESID 73 (M): CA 58.900 58.900 57.406 1.494 RESID 73 (M): CB 34.760 34.760 32.141 2.619 RESID 73 (M): H 10.360 10.360 8.525 1.835 RESID 74 (D): N 112.220 112.220 116.664 -4.444 RESID 74 (D): HA 4.800 4.800 4.556 0.244 RESID 74 (D): C 175.600 175.600 177.418 -1.818 RESID 74 (D): CA 52.630 52.630 53.487 -0.857 RESID 74 (D): CB 38.870 38.870 41.081 -2.211 RESID 74 (D): H 8.680 8.680 7.542 1.138 RESID 75 (G): N 108.040 108.040 108.082 -0.042 RESID 75 (G): C 175.000 175.000 174.227 0.773 RESID 75 (G): CA 46.400 46.400 45.391 1.009 RESID 75 (G): H 7.600 7.600 7.786 -0.186 RESID 76 (K): N 120.500 120.500 118.696 1.804 RESID 76 (K): HA 4.440 4.440 4.521 -0.081 RESID 76 (K): C 175.400 175.400 174.752 0.648 RESID 76 (K): CA 55.240 55.240 54.729 0.511 RESID 76 (K): CB 33.500 33.500 36.358 -2.858 RESID 76 (K): H 8.260 8.260 7.669 0.591 RESID 77 (K): N 119.300 119.300 124.903 -5.603 RESID 77 (K): HA 5.370 5.370 4.437 0.933 RESID 77 (K): C 176.100 176.100 175.677 0.423 RESID 77 (K): CA 54.360 54.360 56.462 -2.102 RESID 77 (K): CB 32.840 32.840 32.067 0.773 RESID 77 (K): H 8.130 8.130 8.498 -0.368 RESID 78 (L): N 123.860 123.860 126.777 -2.917 RESID 78 (L): HA 4.910 4.910 4.819 0.091 RESID 78 (L): C 175.600 175.600 174.970 0.630 RESID 78 (L): CA 53.170 53.170 53.309 -0.139 RESID 78 (L): CB 45.780 45.780 45.590 0.189 RESID 78 (L): H 9.028 9.028 8.177 0.851 RESID 79 (K): N 119.280 119.280 117.512 1.768 RESID 79 (K): HA 5.615 5.615 4.850 0.765 RESID 79 (K): C 176.600 176.600 174.619 1.981 RESID 79 (K): CA 55.000 55.000 55.542 -0.542 RESID 79 (K): CB 36.850 36.850 33.599 3.251 RESID 79 (K): H 8.240 8.240 7.960 0.280 RESID 80 (C): N 115.980 115.980 123.427 -7.447 RESID 80 (C): HA 4.700 4.700 4.837 -0.137 RESID 80 (C): C 173.500 173.500 173.675 -0.175 RESID 80 (C): CA 56.500 56.500 57.355 -0.855 RESID 80 (C): CB 45.700 45.700 30.524 15.175 RESID 80 (C): H 8.306 8.306 8.527 -0.221 RESID 81 (T): N 122.000 122.000 125.260 -3.260 RESID 81 (T): HA 4.303 4.303 4.707 -0.404 RESID 81 (T): C 173.100 173.100 173.981 -0.881 RESID 81 (T): CA 62.460 62.460 61.678 0.782 RESID 81 (T): CB 68.200 68.200 68.462 -0.262 RESID 81 (T): H 8.840 8.840 8.765 0.075 RESID 82 (V): N 132.160 132.160 126.659 5.501 RESID 82 (V): HA 4.449 4.449 4.611 -0.162 RESID 82 (V): C 175.100 175.100 175.309 -0.209 RESID 82 (V): CA 61.760 61.760 61.989 -0.229 RESID 82 (V): CB 31.200 31.200 31.923 -0.723 RESID 82 (V): H 9.520 9.520 7.907 1.613 RESID 83 (H): N 123.860 123.860 121.644 2.216 RESID 83 (H): HA 5.009 5.009 4.739 0.270 RESID 83 (H): C 173.500 173.500 172.633 0.867 RESID 83 (H): CA 55.300 55.300 54.397 0.903 RESID 83 (H): CB 33.400 33.400 32.512 0.888 RESID 83 (H): H 8.740 8.740 8.489 0.251 RESID 84 (L): N 121.600 121.600 124.595 -2.995 RESID 84 (L): HA 5.420 5.420 4.850 0.570 RESID 84 (L): C 176.500 176.500 175.615 0.885 RESID 84 (L): CA 53.790 53.790 54.103 -0.313 RESID 84 (L): CB 44.740 44.740 42.864 1.876 RESID 84 (L): H 8.850 8.850 8.463 0.387 RESID 85 (A): N 128.800 128.800 130.599 -1.799 RESID 85 (A): HA 4.750 4.750 4.685 0.065 RESID 85 (A): C 177.000 177.000 176.672 0.328 RESID 85 (A): CA 51.480 51.480 51.171 0.309 RESID 85 (A): CB 20.910 20.910 20.965 -0.055 RESID 85 (A): H 9.230 9.230 8.967 0.263 RESID 86 (N): HA 4.430 4.430 4.341 0.089 RESID 86 (N): C 175.400 175.400 175.209 0.191 RESID 86 (N): CA 54.140 54.140 53.963 0.177 RESID 86 (N): CB 37.550 37.550 37.519 0.031 RESID 87 (G): N 103.430 103.430 101.050 2.380 RESID 87 (G): C 173.800 173.800 173.993 -0.193 RESID 87 (G): CA 45.670 45.670 45.280 0.390 RESID 87 (G): H 8.620 8.620 8.542 0.078 RESID 88 (K): N 120.490 120.490 119.991 0.499 RESID 88 (K): HA 5.120 5.120 4.774 0.346 RESID 88 (K): C 175.500 175.500 174.475 1.025 RESID 88 (K): CA 55.140 55.140 54.745 0.395 RESID 88 (K): CB 34.610 34.610 34.805 -0.195 RESID 88 (K): H 7.880 7.880 7.721 0.159 RESID 89 (L): N 124.420 124.420 125.240 -0.820 RESID 89 (L): HA 4.730 4.730 4.409 0.321 RESID 89 (L): C 176.700 176.700 175.230 1.470 RESID 89 (L): CA 54.500 54.500 54.406 0.094 RESID 89 (L): CB 44.150 44.150 42.379 1.771 RESID 89 (L): H 8.780 8.780 8.786 -0.006 RESID 90 (V): N 122.500 122.500 124.120 -1.620 RESID 90 (V): HA 5.420 5.420 4.209 1.211 RESID 90 (V): C 175.200 175.200 174.007 1.193 RESID 90 (V): CA 60.350 60.350 59.687 0.663 RESID 90 (V): CB 35.930 35.930 32.772 3.158 RESID 90 (V): H 9.050 9.050 8.445 0.605 RESID 91 (C): N 123.100 123.100 128.338 -5.238 RESID 91 (C): HA 5.370 5.370 4.867 0.503 RESID 91 (C): C 172.700 172.700 172.708 -0.008 RESID 91 (C): CA 55.230 55.230 57.591 -2.361 RESID 91 (C): CB 42.970 42.970 27.844 15.126 RESID 91 (C): H 8.820 8.820 8.225 0.595 RESID 92 (K): N 128.900 128.900 129.142 -0.242 RESID 92 (K): HA 5.000 5.000 4.636 0.364 RESID 92 (K): C 174.270 174.270 175.009 -0.739 RESID 92 (K): CA 55.360 55.360 54.799 0.561 RESID 92 (K): CB 35.960 35.960 35.188 0.772 RESID 92 (K): H 9.450 9.450 8.071 1.379 RESID 93 (S): N 119.300 119.300 118.086 1.214 RESID 93 (S): HA 4.710 4.710 4.833 -0.123 RESID 93 (S): C 174.200 174.200 174.915 -0.715 RESID 93 (S): CA 55.430 55.430 56.379 -0.949 RESID 93 (S): CB 66.460 66.460 64.972 1.488 RESID 93 (S): H 8.620 8.620 8.704 -0.084 RESID 94 (E): N 119.900 119.900 119.274 0.626 RESID 94 (E): HA 4.090 4.090 4.419 -0.329 RESID 94 (E): C 177.600 177.600 175.946 1.654 RESID 94 (E): CA 59.440 59.440 57.995 1.445 RESID 94 (E): CB 29.360 29.360 29.661 -0.301 RESID 94 (E): H 8.670 8.670 8.579 0.091 RESID 95 (K): N 113.500 113.500 116.960 -3.460 RESID 95 (K): HA 4.430 4.430 4.126 0.304 RESID 95 (K): C 175.980 175.980 175.098 0.882 RESID 95 (K): CA 56.180 56.180 56.203 -0.023 RESID 95 (K): CB 35.220 35.220 33.088 2.132 RESID 95 (K): H 8.300 8.300 7.764 0.536 RESID 96 (F): N 113.270 113.270 117.826 -4.556 RESID 96 (F): HA 5.860 5.860 4.526 1.334 RESID 96 (F): C 173.900 173.900 174.064 -0.164 RESID 96 (F): CA 55.890 55.890 56.149 -0.259 RESID 96 (F): CB 43.560 43.560 41.578 1.982 RESID 96 (F): H 7.000 7.000 7.503 -0.503 RESID 97 (S): N 112.050 112.050 112.157 -0.107 RESID 97 (S): HA 5.220 5.220 4.733 0.487 RESID 97 (S): C 172.560 172.560 172.652 -0.092 RESID 97 (S): CA 57.870 57.870 58.286 -0.416 RESID 97 (S): CB 65.990 65.990 65.664 0.326 RESID 97 (S): H 8.790 8.790 8.703 0.087 RESID 98 (H): N 126.300 126.300 123.745 2.555 RESID 98 (H): HA 5.190 5.190 4.953 0.237 RESID 98 (H): C 174.500 174.500 173.851 0.649 RESID 98 (H): CA 56.260 56.260 54.960 1.300 RESID 98 (H): CB 36.270 36.270 32.836 3.434 RESID 98 (H): H 9.190 9.190 9.171 0.019 RESID 99 (E): N 126.670 126.670 128.083 -1.413 RESID 99 (E): HA 5.390 5.390 4.711 0.679 RESID 99 (E): C 175.400 175.400 175.120 0.280 RESID 99 (E): CA 55.000 55.000 55.171 -0.171 RESID 99 (E): CB 34.000 34.000 31.601 2.399 RESID 99 (E): H 8.350 8.350 8.649 -0.299 RESID 101 (E): N 125.500 125.500 124.836 0.664 RESID 101 (E): HA 5.160 5.160 4.627 0.533 RESID 101 (E): CA 54.090 54.090 54.799 -0.709 RESID 101 (E): CB 34.800 34.800 33.122 1.678 RESID 101 (E): H 8.900 8.900 8.454 0.446 RESID 102 (V): N 124.420 124.420 125.319 -0.899 RESID 102 (V): HA 4.630 4.630 4.396 0.234 RESID 102 (V): C 175.200 175.200 175.414 -0.214 RESID 102 (V): CA 61.380 61.380 60.991 0.389 RESID 102 (V): CB 34.100 34.100 32.335 1.765 RESID 102 (V): H 8.790 8.790 8.538 0.252 RESID 103 (K): N 129.480 129.480 127.710 1.770 RESID 103 (K): HA 4.570 4.570 4.611 -0.041 RESID 103 (K): C 176.500 176.500 176.807 -0.307 RESID 103 (K): CA 55.340 55.340 55.212 0.128 RESID 103 (K): CB 33.760 33.760 34.046 -0.286 RESID 103 (K): H 8.950 8.950 8.854 0.096 RESID 104 (G): N 116.700 116.700 116.866 -0.166 RESID 104 (G): C 174.500 174.500 174.449 0.051 RESID 104 (G): CA 47.680 47.680 47.124 0.556 RESID 104 (G): H 9.140 9.140 8.935 0.205 RESID 105 (N): N 125.540 125.540 122.243 3.297 RESID 105 (N): HA 5.000 5.000 4.924 0.076 RESID 105 (N): CA 53.130 53.130 52.617 0.513 RESID 105 (N): CB 39.060 39.060 39.828 -0.768 RESID 105 (N): H 9.030 9.030 8.550 0.480 RESID 106 (E): N 120.480 120.480 119.907 0.573 RESID 106 (E): HA 5.550 5.550 5.139 0.411 RESID 106 (E): CA 55.550 55.550 55.551 -0.001 RESID 106 (E): CB 33.160 33.160 34.136 -0.976 RESID 106 (E): H 8.100 8.100 8.006 0.094 RESID 107 (M): N 124.080 124.080 123.221 0.859 RESID 107 (M): HA 5.120 5.120 5.167 -0.047 RESID 107 (M): CA 53.700 53.700 53.931 -0.231 RESID 107 (M): CB 36.800 36.800 36.391 0.409 RESID 107 (M): H 8.930 8.930 9.218 -0.288 RESID 108 (V): N 126.820 126.820 126.048 0.772 RESID 108 (V): HA 5.250 5.250 4.384 0.866 RESID 108 (V): CA 61.340 61.340 61.051 0.289 RESID 108 (V): CB 34.900 34.900 33.700 1.200 RESID 108 (V): H 9.017 9.017 8.961 0.056 RESID 109 (E): N 128.300 128.300 126.818 1.482 RESID 109 (E): HA 5.040 5.040 5.061 -0.021 RESID 109 (E): C 174.410 174.410 174.924 -0.514 RESID 109 (E): CA 54.440 54.440 53.878 0.562 RESID 109 (E): CB 34.760 34.760 33.549 1.211 RESID 109 (E): H 9.100 9.100 8.382 0.718 RESID 110 (T): N 120.760 120.760 119.520 1.240 RESID 110 (T): HA 4.850 4.850 4.961 -0.111 RESID 110 (T): C 174.900 174.900 173.723 1.177 RESID 110 (T): CA 61.980 61.980 61.990 -0.010 RESID 110 (T): CB 69.520 69.520 70.069 -0.549 RESID 110 (T): H 8.876 8.876 8.474 0.402 RESID 111 (I): N 131.030 131.030 126.807 4.223 RESID 111 (I): HA 5.240 5.240 4.420 0.820 RESID 111 (I): C 174.600 174.600 174.840 -0.240 RESID 111 (I): CA 60.310 60.310 59.235 1.075 RESID 111 (I): CB 41.220 41.220 40.658 0.562 RESID 111 (I): H 9.490 9.490 8.637 0.853 RESID 112 (T): N 122.800 122.800 118.897 3.903 RESID 112 (T): HA 5.960 5.960 5.115 0.845 RESID 112 (T): C 174.370 174.370 173.222 1.148 RESID 112 (T): CA 61.180 61.180 61.444 -0.264 RESID 112 (T): CB 71.250 71.250 70.243 1.007 RESID 112 (T): H 9.490 9.490 8.141 1.349 RESID 113 (F): N 124.980 124.980 123.733 1.247 RESID 113 (F): HA 4.820 4.820 4.478 0.342 RESID 113 (F): C 175.700 175.700 176.028 -0.328 RESID 113 (F): CA 58.800 58.800 57.704 1.096 RESID 113 (F): CB 43.480 43.480 43.197 0.283 RESID 113 (F): H 9.000 9.000 8.518 0.482 RESID 114 (G): N 116.550 116.550 112.075 4.475 RESID 114 (G): C 175.300 175.300 174.724 0.576 RESID 114 (G): CA 46.840 46.840 45.835 1.005 RESID 114 (G): H 8.410 8.410 9.182 -0.772 RESID 115 (G): N 105.640 105.640 106.575 -0.935 RESID 115 (G): C 174.200 174.200 173.978 0.222 RESID 115 (G): CA 44.890 44.890 44.989 -0.099 RESID 115 (G): H 8.560 8.560 8.271 0.289 RESID 116 (V): N 123.600 123.600 121.940 1.660 RESID 116 (V): HA 4.310 4.310 4.293 0.017 RESID 116 (V): C 174.640 174.640 175.133 -0.493 RESID 116 (V): CA 62.250 62.250 60.909 1.341 RESID 116 (V): CB 34.170 34.170 33.393 0.777 RESID 116 (V): H 8.164 8.164 7.695 0.469 RESID 117 (T): N 123.270 123.270 123.877 -0.607 RESID 117 (T): HA 5.250 5.250 4.569 0.681 RESID 117 (T): C 173.800 173.800 173.526 0.274 RESID 117 (T): CA 61.900 61.900 61.340 0.560 RESID 117 (T): CB 70.450 70.450 67.963 2.487 RESID 117 (T): H 8.770 8.770 8.581 0.189 RESID 118 (L): N 132.800 132.800 128.631 4.169 RESID 118 (L): HA 4.880 4.880 4.389 0.491 RESID 118 (L): C 175.200 175.200 174.601 0.599 RESID 118 (L): CA 53.570 53.570 54.273 -0.703 RESID 118 (L): CB 44.730 44.730 42.173 2.557 RESID 118 (L): H 9.700 9.700 7.617 2.083 RESID 119 (I): N 124.980 124.980 128.072 -3.092 RESID 119 (I): HA 5.240 5.240 4.318 0.922 RESID 119 (I): C 175.900 175.900 175.461 0.439 RESID 119 (I): CA 59.340 59.340 60.657 -1.317 RESID 119 (I): CB 39.550 39.550 38.227 1.323 RESID 119 (I): H 7.800 7.800 8.188 -0.389 RESID 120 (R): N 126.110 126.110 127.413 -1.303 RESID 120 (R): HA 5.040 5.040 4.689 0.351 RESID 120 (R): C 175.300 175.300 174.154 1.146 RESID 120 (R): CA 54.990 54.990 54.914 0.076 RESID 120 (R): CB 34.760 34.760 35.209 -0.449 RESID 120 (R): H 9.400 9.400 8.345 1.055 RESID 121 (R): N 126.600 126.600 120.743 5.857 RESID 121 (R): HA 5.350 5.350 4.638 0.712 RESID 121 (R): C 175.020 175.020 174.536 0.484 RESID 121 (R): CA 55.250 55.250 55.208 0.042 RESID 121 (R): CB 31.830 31.830 33.257 -1.427 RESID 121 (R): H 9.110 9.110 8.073 1.037 RESID 122 (S): N 118.200 118.200 118.616 -0.416 RESID 122 (S): HA 5.730 5.730 5.574 0.156 RESID 122 (S): C 173.010 173.010 173.245 -0.235 RESID 122 (S): CA 58.100 58.100 57.105 0.995 RESID 122 (S): CB 66.850 66.850 66.141 0.709 RESID 122 (S): H 9.290 9.290 9.237 0.053 RESID 123 (K): N 120.480 120.480 121.964 -1.484 RESID 123 (K): HA 5.780 5.780 5.138 0.642 RESID 123 (K): C 175.600 175.600 175.811 -0.211 RESID 123 (K): CA 54.130 54.130 54.662 -0.532 RESID 123 (K): CB 36.330 36.330 35.751 0.579 RESID 123 (K): H 8.650 8.650 9.340 -0.690 RESID 124 (R): N 124.980 124.980 123.080 1.900 RESID 124 (R): HA 3.940 3.940 4.608 -0.668 RESID 124 (R): C 176.500 176.500 175.385 1.115 RESID 124 (R): CA 56.900 56.900 56.549 0.351 RESID 124 (R): CB 30.380 30.380 31.445 -1.065 RESID 124 (R): H 8.200 8.200 8.435 -0.235 N HA C CA CB H RESID 3 (S): -3.888 0.030 -0.115 0.211 1.771 -0.239 RESID 4 (G): -0.198 ----- 0.388 -1.177 ----- 0.608 RESID 5 (T): 4.571 -0.106 -0.018 2.674 -1.345 0.479 RESID 6 (W): 1.351 -0.186 ----- -0.312 1.121 0.662 RESID 7 (Q): ----- 0.177 0.978 0.492 2.542 ----- RESID 8 (V): 2.878 -0.293 ----- 1.557 -0.085 -0.121 RESID 9 (Y): 2.259 0.335 1.329 -0.018 0.258 0.521 RESID 10 (A): -2.111 0.168 -0.346 -0.582 1.912 -0.708 RESID 11 (Q): -0.670 0.848 -0.504 -1.234 3.735 -0.002 RESID 12 (E): 2.928 0.013 -0.257 -0.266 0.178 0.845 RESID 13 (N): -2.435 0.370 0.987 -0.696 -0.080 -0.048 RESID 14 (Y): -0.872 -0.051 -0.207 -0.667 -0.380 -0.173 RESID 15 (E): 1.108 -0.563 -0.281 1.795 -0.017 -0.204 RESID 16 (E): -0.675 -0.423 0.826 2.346 -0.395 0.276 RESID 17 (F): 3.191 -0.321 -0.511 2.879 1.414 0.985 RESID 18 (L): -1.474 0.255 0.281 0.377 0.080 0.533 RESID 19 (K): 0.743 -0.017 1.634 0.243 0.128 -0.112 RESID 20 (A): 5.156 -0.067 -0.057 1.611 -1.178 0.613 RESID 21 (L): 0.739 -0.494 0.157 1.156 1.373 0.318 RESID 22 (A): -0.344 0.017 0.145 -0.184 -0.846 0.697 RESID 23 (L): -0.999 -0.101 -0.423 2.328 -1.492 -0.482 RESID 24 (P): ----- -0.037 0.124 0.375 0.369 ----- RESID 25 (E): -0.676 0.026 -0.353 0.158 0.208 -0.073 RESID 26 (D): -0.312 -0.075 0.223 0.705 0.065 0.286 RESID 27 (L): 1.192 0.030 0.095 0.335 -0.156 -0.133 RESID 28 (I): 1.518 -0.254 -0.548 1.783 -0.333 -0.416 RESID 29 (K): -0.864 -0.163 1.112 1.185 0.175 0.369 RESID 30 (M): -0.270 -0.101 -0.773 -0.324 -0.312 -0.061 RESID 31 (A): -1.659 0.126 ----- -1.526 0.866 0.268 RESID 32 (R): 4.792 0.045 0.070 3.179 0.433 0.039 RESID 33 (D): -1.818 0.183 1.019 0.327 -0.378 0.452 RESID 34 (I): -1.641 -0.214 1.308 0.329 -2.351 -0.538 RESID 35 (K): 2.303 -0.103 -0.743 -0.855 0.346 0.402 RESID 36 (P): ----- 0.050 ----- 1.022 0.223 ----- RESID 37 (I): ----- 0.624 0.211 0.531 1.045 ----- RESID 38 (V): -0.527 0.851 0.365 -0.753 2.152 0.417 RESID 39 (E): -0.570 0.774 1.358 -1.687 0.751 1.248 RESID 40 (I): 0.122 0.104 2.778 2.046 -1.850 1.107 RESID 41 (Q): 0.818 -0.159 0.793 0.777 -0.559 0.325 RESID 42 (Q): 4.186 -0.310 -0.059 -0.233 -1.297 -0.177 RESID 43 (K): 8.869 -0.084 -0.177 -0.653 0.370 0.226 RESID 44 (G): 3.578 ----- -0.031 1.636 ----- 0.449 RESID 45 (D): 3.141 -0.121 -0.449 0.287 -1.497 0.334 RESID 46 (D): -0.467 -0.085 0.580 -0.277 -0.822 0.548 RESID 47 (F): -0.023 0.113 1.873 0.719 1.431 0.017 RESID 48 (V): -0.303 0.076 0.979 1.165 1.665 -0.715 RESID 49 (V): -2.398 0.490 0.157 -0.357 1.127 0.010 RESID 50 (T): 4.069 0.404 0.346 -0.094 0.495 0.291 RESID 51 (S): -0.676 0.589 0.024 -0.075 1.333 0.362 RESID 52 (K): -2.767 0.873 -0.230 0.279 3.262 1.003 RESID 53 (T): 0.040 0.185 -0.666 0.945 -0.216 0.670 RESID 54 (P): ----- -0.296 1.124 2.756 0.732 ----- RESID 55 (R): -5.539 0.020 0.023 -0.560 -0.252 0.383 RESID 56 (Q): -0.781 0.216 -0.275 0.408 0.209 -0.693 RESID 57 (T): 1.139 0.373 -0.786 0.434 1.919 0.105 RESID 58 (V): -1.148 -0.136 -0.169 1.557 0.816 0.300 RESID 59 (T): 6.035 0.305 -0.494 0.398 0.645 0.490 RESID 60 (N): -0.598 0.180 -0.182 0.100 2.121 0.112 RESID 61 (S): -1.421 -0.033 0.137 0.330 -1.055 0.181 RESID 62 (F): 0.917 0.127 0.010 -0.517 -0.374 -0.616 RESID 63 (T): 3.651 0.440 0.764 -0.248 1.810 0.918 RESID 64 (L): -1.577 0.499 0.350 0.029 0.984 0.267 RESID 65 (G): -4.316 ----- -0.148 0.871 ----- 0.135 RESID 66 (K): 0.081 0.137 0.277 -0.210 -0.056 -0.143 RESID 67 (E): 7.293 -0.673 -0.569 3.807 -0.552 0.234 RESID 68 (A): 0.582 0.130 0.426 0.322 0.082 -0.086 RESID 69 (D): -1.647 0.230 -1.439 1.057 1.967 -0.245 RESID 70 (I): 6.514 -0.073 0.329 -1.598 -0.321 0.899 RESID 71 (T): 6.299 0.279 0.416 0.268 0.096 0.928 RESID 72 (T): -2.764 -0.069 0.506 0.830 0.428 0.645 RESID 73 (M): -0.947 -0.248 0.025 1.494 2.619 1.835 RESID 74 (D): -4.444 0.244 -1.818 -0.857 -2.211 1.138 RESID 75 (G): -0.042 ----- 0.773 1.009 ----- -0.186 RESID 76 (K): 1.804 -0.081 0.648 0.511 -2.858 0.591 RESID 77 (K): -5.603 0.933 0.423 -2.102 0.773 -0.368 RESID 78 (L): -2.917 0.091 0.630 -0.139 0.189 0.851 RESID 79 (K): 1.768 0.765 1.981 -0.542 3.251 0.280 RESID 80 (C): -7.447 -0.137 -0.175 -0.855 15.175 -0.221 RESID 81 (T): -3.260 -0.404 -0.881 0.782 -0.262 0.075 RESID 82 (V): 5.501 -0.162 -0.209 -0.229 -0.723 1.613 RESID 83 (H): 2.216 0.270 0.867 0.903 0.888 0.251 RESID 84 (L): -2.995 0.570 0.885 -0.313 1.876 0.387 RESID 85 (A): -1.799 0.065 0.328 0.309 -0.055 0.263 RESID 86 (N): ----- 0.089 0.191 0.177 0.031 ----- RESID 87 (G): 2.380 ----- -0.193 0.390 ----- 0.078 RESID 88 (K): 0.499 0.346 1.025 0.395 -0.195 0.159 RESID 89 (L): -0.820 0.321 1.470 0.094 1.771 -0.006 RESID 90 (V): -1.620 1.211 1.193 0.663 3.158 0.605 RESID 91 (C): -5.238 0.503 -0.008 -2.361 15.126 0.595 RESID 92 (K): -0.242 0.364 -0.739 0.561 0.772 1.379 RESID 93 (S): 1.214 -0.123 -0.715 -0.949 1.488 -0.084 RESID 94 (E): 0.626 -0.329 1.654 1.445 -0.301 0.091 RESID 95 (K): -3.460 0.304 0.882 -0.023 2.132 0.536 RESID 96 (F): -4.556 1.334 -0.164 -0.259 1.982 -0.503 RESID 97 (S): -0.107 0.487 -0.092 -0.416 0.326 0.087 RESID 98 (H): 2.555 0.237 0.649 1.300 3.434 0.019 RESID 99 (E): -1.413 0.679 0.280 -0.171 2.399 -0.299 RESID 101 (E): 0.664 0.533 ----- -0.709 1.678 0.446 RESID 102 (V): -0.899 0.234 -0.214 0.389 1.765 0.252 RESID 103 (K): 1.770 -0.041 -0.307 0.128 -0.286 0.096 RESID 104 (G): -0.166 ----- 0.051 0.556 ----- 0.205 RESID 105 (N): 3.297 0.076 ----- 0.513 -0.768 0.480 RESID 106 (E): 0.573 0.411 ----- -0.001 -0.976 0.094 RESID 107 (M): 0.859 -0.047 ----- -0.231 0.409 -0.288 RESID 108 (V): 0.772 0.866 ----- 0.289 1.200 0.056 RESID 109 (E): 1.482 -0.021 -0.514 0.562 1.211 0.718 RESID 110 (T): 1.240 -0.111 1.177 -0.010 -0.549 0.402 RESID 111 (I): 4.223 0.820 -0.240 1.075 0.562 0.853 RESID 112 (T): 3.903 0.845 1.148 -0.264 1.007 1.349 RESID 113 (F): 1.247 0.342 -0.328 1.096 0.283 0.482 RESID 114 (G): 4.475 ----- 0.576 1.005 ----- -0.772 RESID 115 (G): -0.935 ----- 0.222 -0.099 ----- 0.289 RESID 116 (V): 1.660 0.017 -0.493 1.341 0.777 0.469 RESID 117 (T): -0.607 0.681 0.274 0.560 2.487 0.189 RESID 118 (L): 4.169 0.491 0.599 -0.703 2.557 2.083 RESID 119 (I): -3.092 0.922 0.439 -1.317 1.323 -0.389 RESID 120 (R): -1.303 0.351 1.146 0.076 -0.449 1.055 RESID 121 (R): 5.857 0.712 0.484 0.042 -1.427 1.037 RESID 122 (S): -0.416 0.156 -0.235 0.995 0.709 0.053 RESID 123 (K): -1.484 0.642 -0.211 -0.532 0.579 -0.690 RESID 124 (R): 1.900 -0.668 1.115 0.351 -1.065 -0.235 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 115 Average Difference: -0.387 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 129 Average Difference: -0.175 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.763 ppm Count: 113 Average Difference: -0.232 +/- 0.731 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 122 Average Difference: -0.343 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 2.423 ppm Count: 114 Average Difference: -0.764 +/- 2.309 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 115 Average Difference: -0.282 +/- 0.531 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.655 -0.195 RESID 2 (F): C 175.900 175.900 175.812 0.088 RESID 2 (F): CA 61.170 61.170 58.325 2.845 RESID 2 (F): CB 40.690 40.690 39.898 0.791 RESID 3 (S): N 111.380 111.380 115.814 -4.434 RESID 3 (S): HA 4.420 4.420 4.557 -0.137 RESID 3 (S): C 174.700 174.700 174.553 0.147 RESID 3 (S): CA 60.000 60.000 59.025 0.975 RESID 3 (S): CB 64.140 64.140 62.468 1.672 RESID 3 (S): H 7.968 7.968 8.245 -0.277 RESID 4 (G): N 111.480 111.480 110.956 0.524 RESID 4 (G): C 171.800 171.800 171.266 0.534 RESID 4 (G): CA 44.150 44.150 45.275 -1.125 RESID 4 (G): H 9.080 9.080 7.846 1.234 RESID 5 (T): N 117.770 117.770 112.322 5.448 RESID 5 (T): HA 4.980 4.980 4.696 0.284 RESID 5 (T): C 173.190 173.190 173.276 -0.086 RESID 5 (T): CA 62.930 62.930 60.632 2.298 RESID 5 (T): CB 69.310 69.310 69.501 -0.192 RESID 5 (T): H 8.270 8.270 7.771 0.499 RESID 6 (W): N 127.500 127.500 126.831 0.669 RESID 6 (W): HA 5.130 5.130 5.371 -0.241 RESID 6 (W): CA 55.300 55.300 55.262 0.038 RESID 6 (W): CB 32.290 32.290 31.157 1.133 RESID 6 (W): H 9.560 9.560 8.443 1.117 RESID 7 (Q): HA 4.970 4.970 4.748 0.222 RESID 7 (Q): C 175.900 175.900 175.424 0.476 RESID 7 (Q): CA 54.720 54.720 54.633 0.087 RESID 7 (Q): CB 32.400 32.400 31.600 0.800 RESID 8 (V): N 131.400 131.400 124.183 7.217 RESID 8 (V): HA 4.450 4.450 4.948 -0.498 RESID 8 (V): CA 63.500 63.500 61.244 2.256 RESID 8 (V): CB 32.300 32.300 32.034 0.266 RESID 8 (V): H 8.270 8.270 8.216 0.054 RESID 9 (Y): N 123.300 123.300 120.709 2.591 RESID 9 (Y): HA 5.140 5.140 4.839 0.301 RESID 9 (Y): C 174.600 174.600 173.486 1.114 RESID 9 (Y): CA 56.600 56.600 56.928 -0.328 RESID 9 (Y): CB 40.880 40.880 38.497 2.383 RESID 9 (Y): H 9.570 9.570 9.226 0.344 RESID 10 (A): N 125.800 125.800 128.780 -2.980 RESID 10 (A): HA 4.680 4.680 4.382 0.298 RESID 10 (A): C 175.200 175.200 175.634 -0.434 RESID 10 (A): CA 51.780 51.780 51.631 0.149 RESID 10 (A): CB 22.070 22.070 20.854 1.216 RESID 10 (A): H 7.330 7.330 7.773 -0.443 RESID 11 (Q): N 118.300 118.300 118.876 -0.576 RESID 11 (Q): HA 5.370 5.370 4.567 0.803 RESID 11 (Q): C 174.700 174.700 174.528 0.172 RESID 11 (Q): CA 54.460 54.460 55.360 -0.900 RESID 11 (Q): CB 32.870 32.870 28.534 4.336 RESID 11 (Q): H 8.700 8.700 8.436 0.264 RESID 12 (E): N 123.800 123.800 120.784 3.016 RESID 12 (E): HA 4.600 4.600 4.439 0.161 RESID 12 (E): C 175.700 175.700 176.599 -0.899 RESID 12 (E): CA 55.300 55.300 55.258 0.042 RESID 12 (E): CB 31.760 31.760 30.582 1.178 RESID 12 (E): H 9.130 9.130 8.051 1.079 RESID 13 (N): N 117.550 117.550 119.332 -1.782 RESID 13 (N): HA 4.790 4.790 4.761 0.029 RESID 13 (N): C 175.600 175.600 175.211 0.389 RESID 13 (N): CA 54.100 54.100 52.863 1.237 RESID 13 (N): CB 37.100 37.100 37.043 0.057 RESID 13 (N): H 9.130 9.130 8.893 0.237 RESID 14 (Y): N 118.280 118.280 123.072 -4.792 RESID 14 (Y): HA 4.360 4.360 4.090 0.270 RESID 14 (Y): C 176.500 176.500 176.587 -0.087 RESID 14 (Y): CA 60.590 60.590 62.870 -2.280 RESID 14 (Y): CB 39.450 39.450 38.783 0.667 RESID 14 (Y): H 7.900 7.900 8.108 -0.208 RESID 15 (E): N 118.600 118.600 117.647 0.953 RESID 15 (E): HA 3.550 3.550 4.012 -0.462 RESID 15 (E): C 178.500 178.500 178.646 -0.146 RESID 15 (E): CA 61.170 61.170 59.594 1.575 RESID 15 (E): CB 28.700 28.700 28.846 -0.146 RESID 15 (E): H 8.960 8.960 9.034 -0.074 RESID 16 (E): N 118.800 118.800 119.670 -0.870 RESID 16 (E): HA 3.880 3.880 4.113 -0.233 RESID 16 (E): C 178.600 178.600 178.760 -0.160 RESID 16 (E): CA 60.300 60.300 58.657 1.643 RESID 16 (E): CB 28.600 28.600 29.252 -0.652 RESID 16 (E): H 9.090 9.090 8.334 0.756 RESID 17 (F): N 124.200 124.200 121.156 3.044 RESID 17 (F): HA 3.960 3.960 4.280 -0.321 RESID 17 (F): C 176.400 176.400 177.922 -1.522 RESID 17 (F): CA 62.350 62.350 59.673 2.676 RESID 17 (F): CB 40.380 40.380 39.010 1.370 RESID 17 (F): H 8.410 8.410 8.067 0.343 RESID 18 (L): N 116.400 116.400 119.713 -3.313 RESID 18 (L): HA 3.780 3.780 3.526 0.254 RESID 18 (L): C 178.800 178.800 178.216 0.584 RESID 18 (L): CA 58.240 58.240 57.788 0.452 RESID 18 (L): CB 41.220 41.220 41.029 0.192 RESID 18 (L): H 8.200 8.200 7.871 0.329 RESID 19 (K): N 116.590 116.590 116.014 0.576 RESID 19 (K): HA 4.040 4.040 4.079 -0.039 RESID 19 (K): C 179.800 179.800 178.752 1.048 RESID 19 (K): CA 58.820 58.820 58.612 0.208 RESID 19 (K): CB 32.150 32.150 31.983 0.167 RESID 19 (K): H 7.790 7.790 7.532 0.258 RESID 20 (A): N 126.110 126.110 120.722 5.388 RESID 20 (A): HA 4.160 4.160 4.317 -0.157 RESID 20 (A): C 178.600 178.600 177.867 0.733 RESID 20 (A): CA 55.300 55.300 53.279 2.021 RESID 20 (A): CB 17.700 17.700 18.967 -1.267 RESID 20 (A): H 7.990 7.990 7.445 0.545 RESID 21 (L): N 117.110 117.110 117.692 -0.582 RESID 21 (L): HA 3.688 3.688 4.317 -0.629 RESID 21 (L): C 176.100 176.100 175.976 0.124 RESID 21 (L): CA 55.400 55.400 53.583 1.817 RESID 21 (L): CB 42.700 42.700 41.556 1.144 RESID 21 (L): H 7.380 7.380 7.014 0.366 RESID 22 (A): N 118.800 118.800 118.898 -0.098 RESID 22 (A): HA 3.985 3.985 3.916 0.069 RESID 22 (A): C 177.000 177.000 176.701 0.299 RESID 22 (A): CA 52.370 52.370 52.616 -0.246 RESID 22 (A): CB 15.960 15.960 16.754 -0.794 RESID 22 (A): H 7.920 7.920 7.369 0.551 RESID 23 (L): N 118.470 118.470 119.197 -0.727 RESID 23 (L): HA 4.425 4.425 4.446 -0.021 RESID 23 (L): C 174.500 174.500 174.849 -0.349 RESID 23 (L): CA 54.130 54.130 52.410 1.720 RESID 23 (L): CB 41.220 41.220 42.073 -0.853 RESID 23 (L): H 6.950 6.950 7.260 -0.310 RESID 24 (P): HA 4.475 4.475 4.525 -0.050 RESID 24 (P): C 177.500 177.500 177.140 0.360 RESID 24 (P): CA 62.940 62.940 62.518 0.422 RESID 24 (P): CB 32.600 32.600 32.441 0.159 RESID 25 (E): N 122.500 122.500 124.868 -2.368 RESID 25 (E): HA 3.860 3.860 3.858 0.002 RESID 25 (E): C 177.900 177.900 178.396 -0.496 RESID 25 (E): CA 60.100 60.100 59.963 0.137 RESID 25 (E): CB 29.690 29.690 29.341 0.349 RESID 25 (E): H 8.840 8.840 8.970 -0.130 RESID 26 (D): N 117.110 117.110 117.128 -0.018 RESID 26 (D): HA 4.360 4.360 4.433 -0.073 RESID 26 (D): C 177.900 177.900 178.294 -0.394 RESID 26 (D): CA 57.080 57.080 56.773 0.307 RESID 26 (D): CB 40.040 40.040 40.566 -0.526 RESID 26 (D): H 8.920 8.920 8.535 0.385 RESID 27 (L): N 121.990 121.990 120.852 1.138 RESID 27 (L): HA 4.270 4.270 4.150 0.120 RESID 27 (L): C 178.070 178.070 178.081 -0.011 RESID 27 (L): CA 57.650 57.650 57.488 0.162 RESID 27 (L): CB 42.230 42.230 42.201 0.029 RESID 27 (L): H 7.220 7.220 7.466 -0.246 RESID 28 (I): N 120.350 120.350 119.275 1.075 RESID 28 (I): HA 3.317 3.317 3.566 -0.249 RESID 28 (I): C 177.400 177.400 178.031 -0.631 RESID 28 (I): CA 67.040 67.040 65.334 1.706 RESID 28 (I): CB 37.110 37.110 37.381 -0.271 RESID 28 (I): H 7.900 7.900 8.112 -0.212 RESID 29 (K): N 117.110 117.110 117.825 -0.715 RESID 29 (K): HA 3.947 3.947 4.086 -0.139 RESID 29 (K): C 178.900 178.900 178.045 0.855 RESID 29 (K): CA 60.000 60.000 59.035 0.965 RESID 29 (K): CB 32.390 32.390 32.278 0.112 RESID 29 (K): H 7.850 7.850 7.494 0.356 RESID 30 (M): N 117.110 117.110 117.035 0.075 RESID 30 (M): HA 4.320 4.320 4.582 -0.262 RESID 30 (M): C 177.500 177.500 178.295 -0.795 RESID 30 (M): CA 57.650 57.650 55.970 1.680 RESID 30 (M): CB 32.970 32.970 32.641 0.329 RESID 30 (M): H 7.450 7.450 7.519 -0.069 RESID 31 (A): N 120.480 120.480 122.628 -2.148 RESID 31 (A): HA 4.270 4.270 4.133 0.137 RESID 31 (A): CA 53.545 53.545 54.882 -1.337 RESID 31 (A): CB 19.290 19.290 18.550 0.740 RESID 31 (A): H 8.420 8.420 8.493 -0.073 RESID 32 (R): N 122.170 122.170 116.471 5.699 RESID 32 (R): HA 4.109 4.109 4.104 0.005 RESID 32 (R): C 176.500 176.500 176.652 -0.152 RESID 32 (R): CA 61.170 61.170 58.662 2.508 RESID 32 (R): CB 30.600 30.600 29.843 0.757 RESID 32 (R): H 7.770 7.770 7.664 0.106 RESID 33 (D): N 116.550 116.550 117.070 -0.520 RESID 33 (D): HA 4.920 4.920 4.735 0.185 RESID 33 (D): C 175.900 175.900 175.635 0.265 RESID 33 (D): CA 54.130 54.130 53.853 0.277 RESID 33 (D): CB 41.760 41.760 43.133 -1.373 RESID 33 (D): H 8.330 8.330 7.661 0.669 RESID 34 (I): N 120.060 120.060 121.448 -1.388 RESID 34 (I): HA 4.120 4.120 3.982 0.138 RESID 34 (I): C 176.100 176.100 174.995 1.105 RESID 34 (I): CA 61.170 61.170 62.708 -1.538 RESID 34 (I): CB 37.860 37.860 38.049 -0.189 RESID 34 (I): H 7.240 7.240 7.294 -0.054 RESID 35 (K): N 131.170 131.170 127.686 3.484 RESID 35 (K): HA 4.700 4.700 4.847 -0.147 RESID 35 (K): C 173.700 173.700 174.449 -0.749 RESID 35 (K): CA 52.970 52.970 53.894 -0.924 RESID 35 (K): CB 32.750 32.750 32.334 0.416 RESID 35 (K): H 8.980 8.980 8.513 0.467 RESID 36 (P): HA 4.510 4.510 4.445 0.065 RESID 36 (P): CA 63.523 63.523 62.501 1.022 RESID 36 (P): CB 32.840 32.840 32.369 0.471 RESID 37 (I): HA 4.920 4.920 4.268 0.652 RESID 37 (I): C 175.500 175.500 175.553 -0.053 RESID 37 (I): CA 60.588 60.588 59.915 0.673 RESID 37 (I): CB 40.630 40.630 40.328 0.302 RESID 38 (V): N 129.000 129.000 129.501 -0.501 RESID 38 (V): HA 5.120 5.120 4.241 0.879 RESID 38 (V): C 175.100 175.100 174.910 0.190 RESID 38 (V): CA 61.176 61.176 61.858 -0.681 RESID 38 (V): CB 34.850 34.850 31.965 2.885 RESID 38 (V): H 9.540 9.540 9.094 0.446 RESID 39 (E): N 128.350 128.350 129.155 -0.805 RESID 39 (E): HA 5.440 5.440 4.529 0.911 RESID 39 (E): C 176.000 176.000 174.676 1.324 RESID 39 (E): CA 54.720 54.720 56.439 -1.719 RESID 39 (E): CB 32.410 32.410 30.794 1.616 RESID 39 (E): H 9.590 9.590 8.217 1.373 RESID 40 (I): N 126.110 126.110 126.632 -0.522 RESID 40 (I): HA 5.050 5.050 5.073 -0.023 RESID 40 (I): C 175.800 175.800 173.560 2.240 RESID 40 (I): CA 61.330 61.330 58.815 2.515 RESID 40 (I): CB 40.160 40.160 41.862 -1.702 RESID 40 (I): H 9.630 9.630 7.967 1.663 RESID 41 (Q): N 128.360 128.360 128.283 0.077 RESID 41 (Q): HA 4.720 4.720 4.864 -0.144 RESID 41 (Q): C 173.900 173.900 173.560 0.340 RESID 41 (Q): CA 54.940 54.940 54.235 0.705 RESID 41 (Q): CB 31.820 31.820 32.513 -0.693 RESID 41 (Q): H 9.270 9.270 8.828 0.442 RESID 42 (Q): N 126.110 126.110 125.948 0.162 RESID 42 (Q): HA 4.380 4.380 4.205 0.175 RESID 42 (Q): C 174.700 174.700 175.378 -0.678 RESID 42 (Q): CA 54.150 54.150 55.236 -1.085 RESID 42 (Q): CB 30.000 30.000 30.388 -0.388 RESID 42 (Q): H 8.250 8.250 8.671 -0.421 RESID 43 (K): N 130.610 130.610 125.868 4.742 RESID 43 (K): HA 4.460 4.460 4.439 0.021 RESID 43 (K): C 176.030 176.030 175.697 0.333 RESID 43 (K): CA 55.306 55.306 55.617 -0.311 RESID 43 (K): CB 33.270 33.270 32.712 0.558 RESID 43 (K): H 8.820 8.820 8.001 0.819 RESID 44 (G): N 117.110 117.110 112.390 4.720 RESID 44 (G): C 174.300 174.300 174.071 0.229 RESID 44 (G): CA 47.480 47.480 46.101 1.379 RESID 44 (G): H 8.940 8.940 8.195 0.745 RESID 45 (D): N 127.799 127.799 125.149 2.650 RESID 45 (D): HA 4.870 4.870 4.853 0.017 RESID 45 (D): C 174.700 174.700 174.466 0.234 RESID 45 (D): CA 54.719 54.719 54.238 0.481 RESID 45 (D): CB 41.270 41.270 42.778 -1.508 RESID 45 (D): H 8.870 8.870 8.190 0.680 RESID 46 (D): N 120.480 120.480 121.189 -0.709 RESID 46 (D): HA 5.230 5.230 5.372 -0.142 RESID 46 (D): C 175.070 175.070 174.300 0.770 RESID 46 (D): CA 54.132 54.132 54.313 -0.181 RESID 46 (D): CB 41.570 41.570 42.719 -1.149 RESID 46 (D): H 8.060 8.060 7.430 0.630 RESID 47 (F): N 122.730 122.730 121.562 1.168 RESID 47 (F): HA 5.090 5.090 4.920 0.170 RESID 47 (F): C 176.400 176.400 174.715 1.685 RESID 47 (F): CA 56.420 56.420 56.265 0.155 RESID 47 (F): CB 44.150 44.150 42.776 1.374 RESID 47 (F): H 9.296 9.296 8.918 0.378 RESID 48 (V): N 121.690 121.690 121.639 0.051 RESID 48 (V): HA 4.500 4.500 4.485 0.015 RESID 48 (V): C 175.700 175.700 174.838 0.862 RESID 48 (V): CA 62.930 62.930 61.465 1.465 RESID 48 (V): CB 34.670 34.670 33.020 1.650 RESID 48 (V): H 8.520 8.520 9.182 -0.662 RESID 49 (V): N 127.200 127.200 128.878 -1.678 RESID 49 (V): HA 5.250 5.250 4.637 0.613 RESID 49 (V): C 175.700 175.700 175.396 0.304 RESID 49 (V): CA 61.180 61.180 60.977 0.203 RESID 49 (V): CB 34.660 34.660 32.423 2.237 RESID 49 (V): H 9.330 9.330 9.380 -0.050 RESID 50 (T): N 128.500 128.500 125.960 2.540 RESID 50 (T): HA 5.430 5.430 4.808 0.622 RESID 50 (T): C 173.810 173.810 173.727 0.083 RESID 50 (T): CA 61.530 61.530 61.937 -0.407 RESID 50 (T): CB 70.760 70.760 69.618 1.141 RESID 50 (T): H 9.730 9.730 9.432 0.298 RESID 51 (S): N 122.730 122.730 123.840 -1.110 RESID 51 (S): HA 5.430 5.430 4.747 0.683 RESID 51 (S): C 173.800 173.800 173.828 -0.028 RESID 51 (S): CA 57.060 57.060 57.733 -0.673 RESID 51 (S): CB 64.550 64.550 63.201 1.349 RESID 51 (S): H 9.190 9.190 8.734 0.456 RESID 52 (K): N 125.550 125.550 127.656 -2.106 RESID 52 (K): HA 5.310 5.310 4.557 0.753 RESID 52 (K): C 175.900 175.900 175.302 0.598 RESID 52 (K): CA 56.120 56.120 56.172 -0.052 RESID 52 (K): CB 36.130 36.130 33.660 2.470 RESID 52 (K): H 9.490 9.490 8.497 0.993 RESID 53 (T): N 115.980 115.980 117.005 -1.025 RESID 53 (T): HA 5.024 5.024 4.777 0.247 RESID 53 (T): C 173.400 173.400 173.017 0.383 RESID 53 (T): CA 59.140 59.140 58.829 0.311 RESID 53 (T): CB 69.300 69.300 70.560 -1.260 RESID 53 (T): H 8.760 8.760 8.253 0.507 RESID 54 (P): HA 4.350 4.350 4.484 -0.134 RESID 54 (P): C 177.200 177.200 176.585 0.615 RESID 54 (P): CA 66.458 66.458 64.087 2.371 RESID 54 (P): CB 32.400 32.400 31.546 0.854 RESID 55 (R): N 111.480 111.480 116.276 -4.796 RESID 55 (R): HA 4.510 4.510 4.528 -0.018 RESID 55 (R): C 175.800 175.800 176.475 -0.675 RESID 55 (R): CA 55.893 55.893 56.255 -0.362 RESID 55 (R): CB 32.520 32.520 32.355 0.165 RESID 55 (R): H 8.010 8.010 7.738 0.272 RESID 56 (Q): N 118.230 118.230 119.839 -1.609 RESID 56 (Q): HA 4.830 4.830 4.592 0.238 RESID 56 (Q): C 174.200 174.200 173.970 0.230 RESID 56 (Q): CA 55.610 55.610 55.330 0.280 RESID 56 (Q): CB 32.880 32.880 32.930 -0.050 RESID 56 (Q): H 7.530 7.530 8.580 -1.050 RESID 57 (T): N 120.480 120.480 120.970 -0.490 RESID 57 (T): HA 5.330 5.330 5.002 0.328 RESID 57 (T): C 174.000 174.000 174.906 -0.906 RESID 57 (T): CA 61.760 61.760 61.944 -0.184 RESID 57 (T): CB 71.500 71.500 68.983 2.517 RESID 57 (T): H 8.610 8.610 8.465 0.145 RESID 58 (V): N 125.200 125.200 121.809 3.391 RESID 58 (V): HA 4.540 4.540 4.626 -0.086 RESID 58 (V): C 174.400 174.400 174.657 -0.257 RESID 58 (V): CA 61.170 61.170 59.959 1.211 RESID 58 (V): CB 35.560 35.560 33.661 1.899 RESID 58 (V): H 8.830 8.830 8.272 0.558 RESID 59 (T): N 125.500 125.500 119.629 5.871 RESID 59 (T): HA 5.260 5.260 4.955 0.305 RESID 59 (T): C 173.400 173.400 173.919 -0.519 RESID 59 (T): CA 61.980 61.980 61.507 0.473 RESID 59 (T): CB 71.150 71.150 70.317 0.833 RESID 59 (T): H 8.870 8.870 8.532 0.338 RESID 60 (N): N 124.700 124.700 125.688 -0.988 RESID 60 (N): HA 5.270 5.270 5.088 0.182 RESID 60 (N): C 173.300 173.300 173.689 -0.389 RESID 60 (N): CA 53.000 53.000 52.849 0.151 RESID 60 (N): CB 44.700 44.700 42.404 2.296 RESID 60 (N): H 9.180 9.180 9.143 0.037 RESID 61 (S): N 115.980 115.980 118.012 -2.032 RESID 61 (S): HA 5.430 5.430 5.486 -0.056 RESID 61 (S): C 173.300 173.300 173.295 0.005 RESID 61 (S): CA 57.060 57.060 56.793 0.267 RESID 61 (S): CB 65.590 65.590 66.398 -0.808 RESID 61 (S): H 8.840 8.840 8.690 0.150 RESID 62 (F): N 117.670 117.670 117.533 0.137 RESID 62 (F): HA 5.020 5.020 5.109 -0.089 RESID 62 (F): C 173.100 173.100 173.522 -0.422 RESID 62 (F): CA 56.590 56.590 56.490 0.100 RESID 62 (F): CB 40.030 40.030 40.897 -0.867 RESID 62 (F): H 8.235 8.235 8.598 -0.363 RESID 63 (T): N 119.920 119.920 115.439 4.481 RESID 63 (T): HA 5.500 5.500 5.180 0.320 RESID 63 (T): C 175.600 175.600 174.711 0.889 RESID 63 (T): CA 61.170 61.170 61.079 0.091 RESID 63 (T): CB 72.320 72.320 71.085 1.235 RESID 63 (T): H 9.650 9.650 8.843 0.807 RESID 64 (L): N 126.300 126.300 127.701 -1.401 RESID 64 (L): HA 4.430 4.430 4.108 0.322 RESID 64 (L): C 178.000 178.000 178.388 -0.388 RESID 64 (L): CA 56.100 56.100 56.371 -0.271 RESID 64 (L): CB 41.330 41.330 40.890 0.440 RESID 64 (L): H 9.280 9.280 9.093 0.187 RESID 65 (G): N 107.520 107.520 112.858 -5.338 RESID 65 (G): C 173.800 173.800 173.239 0.561 RESID 65 (G): CA 45.780 45.780 45.072 0.708 RESID 65 (G): H 9.110 9.110 9.072 0.038 RESID 66 (K): N 121.600 121.600 120.610 0.990 RESID 66 (K): HA 4.780 4.780 4.625 0.155 RESID 66 (K): C 175.600 175.600 175.500 0.100 RESID 66 (K): CA 54.100 54.100 54.636 -0.536 RESID 66 (K): CB 34.620 34.620 35.511 -0.891 RESID 66 (K): H 7.910 7.910 7.924 -0.014 RESID 67 (E): N 129.400 129.400 124.786 4.614 RESID 67 (E): HA 4.070 4.070 4.213 -0.143 RESID 67 (E): C 175.030 175.030 175.168 -0.138 RESID 67 (E): CA 59.220 59.220 56.533 2.687 RESID 67 (E): CB 30.400 30.400 30.333 0.067 RESID 67 (E): H 8.940 8.940 8.774 0.166 RESID 68 (A): N 130.940 130.940 128.766 2.174 RESID 68 (A): HA 4.900 4.900 4.686 0.214 RESID 68 (A): C 176.000 176.000 175.264 0.736 RESID 68 (A): CA 51.000 51.000 50.971 0.028 RESID 68 (A): CB 22.440 22.440 22.829 -0.389 RESID 68 (A): H 8.660 8.660 8.042 0.618 RESID 69 (D): N 120.500 120.500 122.512 -2.012 RESID 69 (D): HA 5.000 5.000 4.774 0.226 RESID 69 (D): C 174.400 174.400 176.334 -1.934 RESID 69 (D): CA 54.670 54.670 54.047 0.623 RESID 69 (D): CB 41.930 41.930 41.048 0.882 RESID 69 (D): H 8.330 8.330 8.624 -0.294 RESID 70 (I): N 125.540 125.540 123.715 1.825 RESID 70 (I): HA 4.510 4.510 4.672 -0.162 RESID 70 (I): C 175.300 175.300 174.438 0.862 RESID 70 (I): CA 57.690 57.690 59.434 -1.744 RESID 70 (I): CB 40.040 40.040 41.516 -1.476 RESID 70 (I): H 8.850 8.850 8.270 0.580 RESID 71 (T): N 123.860 123.860 118.175 5.685 RESID 71 (T): HA 5.240 5.240 4.776 0.464 RESID 71 (T): C 174.600 174.600 173.806 0.794 RESID 71 (T): CA 61.610 61.610 60.936 0.674 RESID 71 (T): CB 70.370 70.370 70.638 -0.268 RESID 71 (T): H 9.460 9.460 8.086 1.374 RESID 72 (T): N 115.980 115.980 119.618 -3.638 RESID 72 (T): HA 4.550 4.550 4.499 0.051 RESID 72 (T): C 177.300 177.300 176.730 0.570 RESID 72 (T): CA 60.550 60.550 60.051 0.499 RESID 72 (T): CB 70.710 70.710 70.140 0.570 RESID 72 (T): H 8.700 8.700 8.126 0.574 RESID 73 (M): N 119.830 119.830 122.945 -3.115 RESID 73 (M): HA 4.110 4.110 4.466 -0.356 RESID 73 (M): C 176.200 176.200 176.243 -0.043 RESID 73 (M): CA 58.900 58.900 56.907 1.993 RESID 73 (M): CB 34.760 34.760 31.066 3.694 RESID 73 (M): H 10.360 10.360 8.637 1.723 RESID 74 (D): N 112.220 112.220 120.230 -8.010 RESID 74 (D): HA 4.800 4.800 4.421 0.379 RESID 74 (D): C 175.600 175.600 177.064 -1.464 RESID 74 (D): CA 52.630 52.630 55.134 -2.504 RESID 74 (D): CB 38.870 38.870 41.770 -2.900 RESID 74 (D): H 8.680 8.680 7.757 0.923 RESID 75 (G): N 108.040 108.040 108.639 -0.599 RESID 75 (G): C 175.000 175.000 173.751 1.249 RESID 75 (G): CA 46.400 46.400 45.154 1.246 RESID 75 (G): H 7.600 7.600 7.646 -0.046 RESID 76 (K): N 120.500 120.500 118.559 1.941 RESID 76 (K): HA 4.440 4.440 4.528 -0.088 RESID 76 (K): C 175.400 175.400 175.016 0.384 RESID 76 (K): CA 55.240 55.240 54.676 0.564 RESID 76 (K): CB 33.500 33.500 36.009 -2.509 RESID 76 (K): H 8.260 8.260 7.765 0.495 RESID 77 (K): N 119.300 119.300 123.569 -4.269 RESID 77 (K): HA 5.370 5.370 4.619 0.751 RESID 77 (K): C 176.100 176.100 176.308 -0.208 RESID 77 (K): CA 54.360 54.360 55.392 -1.032 RESID 77 (K): CB 32.840 32.840 32.338 0.502 RESID 77 (K): H 8.130 8.130 8.404 -0.274 RESID 78 (L): N 123.860 123.860 126.008 -2.148 RESID 78 (L): HA 4.910 4.910 4.796 0.114 RESID 78 (L): C 175.600 175.600 175.517 0.083 RESID 78 (L): CA 53.170 53.170 54.011 -0.841 RESID 78 (L): CB 45.780 45.780 45.353 0.426 RESID 78 (L): H 9.028 9.028 8.195 0.833 RESID 79 (K): N 119.280 119.280 120.894 -1.614 RESID 79 (K): HA 5.615 5.615 5.139 0.476 RESID 79 (K): C 176.600 176.600 175.422 1.178 RESID 79 (K): CA 55.000 55.000 55.053 -0.053 RESID 79 (K): CB 36.850 36.850 33.938 2.912 RESID 79 (K): H 8.240 8.240 8.317 -0.077 RESID 80 (C): N 115.980 115.980 124.438 -8.458 RESID 80 (C): HA 4.700 4.700 4.802 -0.102 RESID 80 (C): C 173.500 173.500 174.568 -1.068 RESID 80 (C): CA 56.500 56.500 58.167 -1.667 RESID 80 (C): CB 45.700 45.700 29.207 16.493 RESID 80 (C): H 8.306 8.306 8.530 -0.224 RESID 81 (T): N 122.000 122.000 127.334 -5.334 RESID 81 (T): HA 4.303 4.303 4.547 -0.244 RESID 81 (T): C 173.100 173.100 173.855 -0.755 RESID 81 (T): CA 62.460 62.460 62.110 0.350 RESID 81 (T): CB 68.200 68.200 68.313 -0.113 RESID 81 (T): H 8.840 8.840 8.820 0.020 RESID 82 (V): N 132.160 132.160 126.661 5.499 RESID 82 (V): HA 4.449 4.449 4.423 0.026 RESID 82 (V): C 175.100 175.100 175.437 -0.337 RESID 82 (V): CA 61.760 61.760 62.389 -0.629 RESID 82 (V): CB 31.200 31.200 31.674 -0.474 RESID 82 (V): H 9.520 9.520 7.737 1.783 RESID 83 (H): N 123.860 123.860 122.804 1.056 RESID 83 (H): HA 5.009 5.009 5.056 -0.047 RESID 83 (H): C 173.500 173.500 173.147 0.353 RESID 83 (H): CA 55.300 55.300 53.646 1.654 RESID 83 (H): CB 33.400 33.400 33.324 0.076 RESID 83 (H): H 8.740 8.740 8.459 0.281 RESID 84 (L): N 121.600 121.600 125.491 -3.891 RESID 84 (L): HA 5.420 5.420 5.096 0.324 RESID 84 (L): C 176.500 176.500 175.529 0.971 RESID 84 (L): CA 53.790 53.790 54.247 -0.457 RESID 84 (L): CB 44.740 44.740 43.099 1.641 RESID 84 (L): H 8.850 8.850 8.664 0.186 RESID 85 (A): N 128.800 128.800 130.614 -1.814 RESID 85 (A): HA 4.750 4.750 4.700 0.050 RESID 85 (A): C 177.000 177.000 176.746 0.254 RESID 85 (A): CA 51.480 51.480 51.158 0.322 RESID 85 (A): CB 20.910 20.910 20.856 0.054 RESID 85 (A): H 9.230 9.230 8.962 0.268 RESID 86 (N): HA 4.430 4.430 4.328 0.102 RESID 86 (N): C 175.400 175.400 175.091 0.309 RESID 86 (N): CA 54.140 54.140 54.145 -0.005 RESID 86 (N): CB 37.550 37.550 37.658 -0.108 RESID 87 (G): N 103.430 103.430 101.076 2.354 RESID 87 (G): C 173.800 173.800 174.034 -0.234 RESID 87 (G): CA 45.670 45.670 45.275 0.395 RESID 87 (G): H 8.620 8.620 8.413 0.207 RESID 88 (K): N 120.490 120.490 119.923 0.567 RESID 88 (K): HA 5.120 5.120 4.798 0.322 RESID 88 (K): C 175.500 175.500 174.587 0.913 RESID 88 (K): CA 55.140 55.140 54.761 0.379 RESID 88 (K): CB 34.610 34.610 34.307 0.303 RESID 88 (K): H 7.880 7.880 7.799 0.081 RESID 89 (L): N 124.420 124.420 122.930 1.490 RESID 89 (L): HA 4.730 4.730 4.695 0.035 RESID 89 (L): C 176.700 176.700 175.393 1.307 RESID 89 (L): CA 54.500 54.500 53.811 0.689 RESID 89 (L): CB 44.150 44.150 43.416 0.734 RESID 89 (L): H 8.780 8.780 8.426 0.354 RESID 90 (V): N 122.500 122.500 122.506 -0.006 RESID 90 (V): HA 5.420 5.420 4.183 1.237 RESID 90 (V): C 175.200 175.200 174.056 1.144 RESID 90 (V): CA 60.350 60.350 60.853 -0.504 RESID 90 (V): CB 35.930 35.930 33.305 2.625 RESID 90 (V): H 9.050 9.050 8.459 0.591 RESID 91 (C): N 123.100 123.100 129.056 -5.956 RESID 91 (C): HA 5.370 5.370 4.835 0.535 RESID 91 (C): C 172.700 172.700 173.188 -0.488 RESID 91 (C): CA 55.230 55.230 56.780 -1.550 RESID 91 (C): CB 42.970 42.970 26.567 16.403 RESID 91 (C): H 8.820 8.820 8.479 0.341 RESID 92 (K): N 128.900 128.900 127.606 1.294 RESID 92 (K): HA 5.000 5.000 4.517 0.483 RESID 92 (K): C 174.270 174.270 175.548 -1.278 RESID 92 (K): CA 55.360 55.360 55.666 -0.306 RESID 92 (K): CB 35.960 35.960 34.401 1.559 RESID 92 (K): H 9.450 9.450 8.322 1.128 RESID 93 (S): N 119.300 119.300 120.468 -1.168 RESID 93 (S): HA 4.710 4.710 4.812 -0.102 RESID 93 (S): C 174.200 174.200 175.127 -0.927 RESID 93 (S): CA 55.430 55.430 56.816 -1.386 RESID 93 (S): CB 66.460 66.460 64.995 1.465 RESID 93 (S): H 8.620 8.620 8.555 0.065 RESID 94 (E): N 119.900 119.900 121.682 -1.782 RESID 94 (E): HA 4.090 4.090 4.299 -0.209 RESID 94 (E): C 177.600 177.600 176.892 0.708 RESID 94 (E): CA 59.440 59.440 58.790 0.650 RESID 94 (E): CB 29.360 29.360 29.750 -0.390 RESID 94 (E): H 8.670 8.670 8.629 0.041 RESID 95 (K): N 113.500 113.500 117.281 -3.781 RESID 95 (K): HA 4.430 4.430 4.133 0.297 RESID 95 (K): C 175.980 175.980 174.983 0.997 RESID 95 (K): CA 56.180 56.180 55.908 0.272 RESID 95 (K): CB 35.220 35.220 32.954 2.266 RESID 95 (K): H 8.300 8.300 7.946 0.354 RESID 96 (F): N 113.270 113.270 117.372 -4.102 RESID 96 (F): HA 5.860 5.860 4.661 1.199 RESID 96 (F): C 173.900 173.900 174.038 -0.138 RESID 96 (F): CA 55.890 55.890 55.701 0.189 RESID 96 (F): CB 43.560 43.560 41.928 1.632 RESID 96 (F): H 7.000 7.000 7.447 -0.447 RESID 97 (S): N 112.050 112.050 111.932 0.118 RESID 97 (S): HA 5.220 5.220 4.702 0.518 RESID 97 (S): C 172.560 172.560 172.486 0.074 RESID 97 (S): CA 57.870 57.870 58.310 -0.440 RESID 97 (S): CB 65.990 65.990 65.665 0.325 RESID 97 (S): H 8.790 8.790 8.471 0.319 RESID 98 (H): N 126.300 126.300 123.583 2.717 RESID 98 (H): HA 5.190 5.190 5.151 0.039 RESID 98 (H): C 174.500 174.500 174.454 0.046 RESID 98 (H): CA 56.260 56.260 54.424 1.836 RESID 98 (H): CB 36.270 36.270 32.249 4.021 RESID 98 (H): H 9.190 9.190 8.884 0.306 RESID 99 (E): N 126.670 126.670 127.363 -0.693 RESID 99 (E): HA 5.390 5.390 4.644 0.746 RESID 99 (E): C 175.400 175.400 176.261 -0.861 RESID 99 (E): CA 55.000 55.000 55.162 -0.162 RESID 99 (E): CB 34.000 34.000 31.169 2.831 RESID 99 (E): H 8.350 8.350 8.676 -0.326 RESID 101 (E): N 125.500 125.500 122.563 2.937 RESID 101 (E): HA 5.160 5.160 4.504 0.656 RESID 101 (E): CA 54.090 54.090 56.129 -2.039 RESID 101 (E): CB 34.800 34.800 32.620 2.180 RESID 101 (E): H 8.900 8.900 8.627 0.273 RESID 102 (V): N 124.420 124.420 125.648 -1.228 RESID 102 (V): HA 4.630 4.630 4.415 0.215 RESID 102 (V): C 175.200 175.200 175.189 0.011 RESID 102 (V): CA 61.380 61.380 60.706 0.674 RESID 102 (V): CB 34.100 34.100 31.089 3.011 RESID 102 (V): H 8.790 8.790 8.550 0.240 RESID 103 (K): N 129.480 129.480 128.741 0.739 RESID 103 (K): HA 4.570 4.570 4.487 0.083 RESID 103 (K): C 176.500 176.500 176.716 -0.216 RESID 103 (K): CA 55.340 55.340 54.455 0.885 RESID 103 (K): CB 33.760 33.760 32.400 1.360 RESID 103 (K): H 8.950 8.950 8.706 0.244 RESID 104 (G): N 116.700 116.700 117.555 -0.855 RESID 104 (G): C 174.500 174.500 174.768 -0.268 RESID 104 (G): CA 47.680 47.680 46.908 0.772 RESID 104 (G): H 9.140 9.140 8.610 0.530 RESID 105 (N): N 125.540 125.540 122.836 2.704 RESID 105 (N): HA 5.000 5.000 4.999 0.001 RESID 105 (N): CA 53.130 53.130 52.631 0.499 RESID 105 (N): CB 39.060 39.060 39.717 -0.657 RESID 105 (N): H 9.030 9.030 8.525 0.505 RESID 106 (E): N 120.480 120.480 120.498 -0.018 RESID 106 (E): HA 5.550 5.550 5.056 0.494 RESID 106 (E): CA 55.550 55.550 55.460 0.090 RESID 106 (E): CB 33.160 33.160 33.728 -0.568 RESID 106 (E): H 8.100 8.100 7.807 0.293 RESID 107 (M): N 124.080 124.080 125.394 -1.314 RESID 107 (M): HA 5.120 5.120 5.128 -0.008 RESID 107 (M): CA 53.700 53.700 54.273 -0.573 RESID 107 (M): CB 36.800 36.800 34.848 1.952 RESID 107 (M): H 8.930 8.930 8.984 -0.054 RESID 108 (V): N 126.820 126.820 127.647 -0.827 RESID 108 (V): HA 5.250 5.250 4.667 0.584 RESID 108 (V): CA 61.340 61.340 60.190 1.150 RESID 108 (V): CB 34.900 34.900 32.107 2.793 RESID 108 (V): H 9.017 9.017 8.039 0.978 RESID 109 (E): N 128.300 128.300 127.821 0.479 RESID 109 (E): HA 5.040 5.040 4.915 0.125 RESID 109 (E): C 174.410 174.410 174.712 -0.302 RESID 109 (E): CA 54.440 54.440 54.197 0.243 RESID 109 (E): CB 34.760 34.760 33.351 1.409 RESID 109 (E): H 9.100 9.100 9.053 0.047 RESID 110 (T): N 120.760 120.760 114.279 6.481 RESID 110 (T): HA 4.850 4.850 4.776 0.074 RESID 110 (T): C 174.900 174.900 173.223 1.677 RESID 110 (T): CA 61.980 61.980 62.071 -0.091 RESID 110 (T): CB 69.520 69.520 70.935 -1.415 RESID 110 (T): H 8.876 8.876 8.018 0.858 RESID 111 (I): N 131.030 131.030 126.660 4.370 RESID 111 (I): HA 5.240 5.240 4.880 0.360 RESID 111 (I): C 174.600 174.600 174.845 -0.245 RESID 111 (I): CA 60.310 60.310 58.923 1.387 RESID 111 (I): CB 41.220 41.220 41.023 0.197 RESID 111 (I): H 9.490 9.490 8.938 0.552 RESID 112 (T): N 122.800 122.800 118.573 4.227 RESID 112 (T): HA 5.960 5.960 5.022 0.938 RESID 112 (T): C 174.370 174.370 173.271 1.099 RESID 112 (T): CA 61.180 61.180 61.855 -0.675 RESID 112 (T): CB 71.250 71.250 70.359 0.891 RESID 112 (T): H 9.490 9.490 8.093 1.397 RESID 113 (F): N 124.980 124.980 124.791 0.189 RESID 113 (F): HA 4.820 4.820 4.629 0.191 RESID 113 (F): C 175.700 175.700 175.903 -0.203 RESID 113 (F): CA 58.800 58.800 57.706 1.094 RESID 113 (F): CB 43.480 43.480 42.754 0.726 RESID 113 (F): H 9.000 9.000 8.208 0.792 RESID 114 (G): N 116.550 116.550 111.303 5.247 RESID 114 (G): C 175.300 175.300 174.730 0.570 RESID 114 (G): CA 46.840 46.840 45.859 0.981 RESID 114 (G): H 8.410 8.410 9.160 -0.750 RESID 115 (G): N 105.640 105.640 106.961 -1.321 RESID 115 (G): C 174.200 174.200 173.853 0.347 RESID 115 (G): CA 44.890 44.890 45.032 -0.142 RESID 115 (G): H 8.560 8.560 8.305 0.255 RESID 116 (V): N 123.600 123.600 120.603 2.997 RESID 116 (V): HA 4.310 4.310 4.332 -0.022 RESID 116 (V): C 174.640 174.640 174.928 -0.288 RESID 116 (V): CA 62.250 62.250 60.614 1.636 RESID 116 (V): CB 34.170 34.170 33.693 0.477 RESID 116 (V): H 8.164 8.164 7.727 0.437 RESID 117 (T): N 123.270 123.270 122.962 0.308 RESID 117 (T): HA 5.250 5.250 4.574 0.676 RESID 117 (T): C 173.800 173.800 173.848 -0.048 RESID 117 (T): CA 61.900 61.900 62.365 -0.465 RESID 117 (T): CB 70.450 70.450 68.811 1.639 RESID 117 (T): H 8.770 8.770 8.660 0.110 RESID 118 (L): N 132.800 132.800 130.085 2.715 RESID 118 (L): HA 4.880 4.880 4.544 0.336 RESID 118 (L): C 175.200 175.200 174.733 0.467 RESID 118 (L): CA 53.570 53.570 53.331 0.239 RESID 118 (L): CB 44.730 44.730 42.550 2.180 RESID 118 (L): H 9.700 9.700 8.547 1.153 RESID 119 (I): N 124.980 124.980 129.720 -4.740 RESID 119 (I): HA 5.240 5.240 4.266 0.974 RESID 119 (I): C 175.900 175.900 174.716 1.184 RESID 119 (I): CA 59.340 59.340 60.586 -1.246 RESID 119 (I): CB 39.550 39.550 37.408 2.142 RESID 119 (I): H 7.800 7.800 8.001 -0.201 RESID 120 (R): N 126.110 126.110 127.516 -1.406 RESID 120 (R): HA 5.040 5.040 4.990 0.050 RESID 120 (R): C 175.300 175.300 175.631 -0.331 RESID 120 (R): CA 54.990 54.990 54.285 0.705 RESID 120 (R): CB 34.760 34.760 31.460 3.300 RESID 120 (R): H 9.400 9.400 7.952 1.448 RESID 121 (R): N 126.600 126.600 124.420 2.180 RESID 121 (R): HA 5.350 5.350 4.544 0.806 RESID 121 (R): C 175.020 175.020 174.965 0.055 RESID 121 (R): CA 55.250 55.250 55.755 -0.505 RESID 121 (R): CB 31.830 31.830 31.986 -0.157 RESID 121 (R): H 9.110 9.110 8.820 0.290 RESID 122 (S): N 118.200 118.200 119.007 -0.807 RESID 122 (S): HA 5.730 5.730 5.601 0.129 RESID 122 (S): C 173.010 173.010 173.106 -0.096 RESID 122 (S): CA 58.100 58.100 56.474 1.626 RESID 122 (S): CB 66.850 66.850 65.634 1.216 RESID 122 (S): H 9.290 9.290 9.033 0.257 RESID 123 (K): N 120.480 120.480 122.715 -2.235 RESID 123 (K): HA 5.780 5.780 5.160 0.620 RESID 123 (K): C 175.600 175.600 175.444 0.156 RESID 123 (K): CA 54.130 54.130 54.643 -0.513 RESID 123 (K): CB 36.330 36.330 35.861 0.469 RESID 123 (K): H 8.650 8.650 8.849 -0.199 RESID 124 (R): N 124.980 124.980 123.625 1.355 RESID 124 (R): HA 3.940 3.940 4.702 -0.762 RESID 124 (R): C 176.500 176.500 175.543 0.957 RESID 124 (R): CA 56.900 56.900 56.843 0.057 RESID 124 (R): CB 30.380 30.380 31.280 -0.900 RESID 124 (R): H 8.200 8.200 8.862 -0.662 N HA C CA CB H RESID 3 (S): -4.434 -0.137 0.147 0.975 1.672 -0.277 RESID 4 (G): 0.524 ----- 0.534 -1.125 ----- 1.234 RESID 5 (T): 5.448 0.284 -0.086 2.298 -0.192 0.499 RESID 6 (W): 0.669 -0.241 ----- 0.038 1.133 1.117 RESID 7 (Q): ----- 0.222 0.476 0.087 0.800 ----- RESID 8 (V): 7.217 -0.498 ----- 2.256 0.266 0.054 RESID 9 (Y): 2.591 0.301 1.114 -0.328 2.383 0.344 RESID 10 (A): -2.980 0.298 -0.434 0.149 1.216 -0.443 RESID 11 (Q): -0.576 0.803 0.172 -0.900 4.336 0.264 RESID 12 (E): 3.016 0.161 -0.899 0.042 1.178 1.079 RESID 13 (N): -1.782 0.029 0.389 1.237 0.057 0.237 RESID 14 (Y): -4.792 0.270 -0.087 -2.280 0.667 -0.208 RESID 15 (E): 0.953 -0.462 -0.146 1.575 -0.146 -0.074 RESID 16 (E): -0.870 -0.233 -0.160 1.643 -0.652 0.756 RESID 17 (F): 3.044 -0.321 -1.522 2.676 1.370 0.343 RESID 18 (L): -3.313 0.254 0.584 0.452 0.192 0.329 RESID 19 (K): 0.576 -0.039 1.048 0.208 0.167 0.258 RESID 20 (A): 5.388 -0.157 0.733 2.021 -1.267 0.545 RESID 21 (L): -0.582 -0.629 0.124 1.817 1.144 0.366 RESID 22 (A): -0.098 0.069 0.299 -0.246 -0.794 0.551 RESID 23 (L): -0.727 -0.021 -0.349 1.720 -0.853 -0.310 RESID 24 (P): ----- -0.050 0.360 0.422 0.159 ----- RESID 25 (E): -2.368 0.002 -0.496 0.137 0.349 -0.130 RESID 26 (D): -0.018 -0.073 -0.394 0.307 -0.526 0.385 RESID 27 (L): 1.138 0.120 -0.011 0.162 0.029 -0.246 RESID 28 (I): 1.075 -0.249 -0.631 1.706 -0.271 -0.212 RESID 29 (K): -0.715 -0.139 0.855 0.965 0.112 0.356 RESID 30 (M): 0.075 -0.262 -0.795 1.680 0.329 -0.069 RESID 31 (A): -2.148 0.137 ----- -1.337 0.740 -0.073 RESID 32 (R): 5.699 0.005 -0.152 2.508 0.757 0.106 RESID 33 (D): -0.520 0.185 0.265 0.277 -1.373 0.669 RESID 34 (I): -1.388 0.138 1.105 -1.538 -0.189 -0.054 RESID 35 (K): 3.484 -0.147 -0.749 -0.924 0.416 0.467 RESID 36 (P): ----- 0.065 ----- 1.022 0.471 ----- RESID 37 (I): ----- 0.652 -0.053 0.673 0.302 ----- RESID 38 (V): -0.501 0.879 0.190 -0.681 2.885 0.446 RESID 39 (E): -0.805 0.911 1.324 -1.719 1.616 1.373 RESID 40 (I): -0.522 -0.023 2.240 2.515 -1.702 1.663 RESID 41 (Q): 0.077 -0.144 0.340 0.705 -0.693 0.442 RESID 42 (Q): 0.162 0.175 -0.678 -1.085 -0.388 -0.421 RESID 43 (K): 4.742 0.021 0.333 -0.311 0.558 0.819 RESID 44 (G): 4.720 ----- 0.229 1.379 ----- 0.745 RESID 45 (D): 2.650 0.017 0.234 0.481 -1.508 0.680 RESID 46 (D): -0.709 -0.142 0.770 -0.181 -1.149 0.630 RESID 47 (F): 1.168 0.170 1.685 0.155 1.374 0.378 RESID 48 (V): 0.051 0.015 0.862 1.465 1.650 -0.662 RESID 49 (V): -1.678 0.613 0.304 0.203 2.237 -0.050 RESID 50 (T): 2.540 0.622 0.083 -0.407 1.141 0.298 RESID 51 (S): -1.110 0.683 -0.028 -0.673 1.349 0.456 RESID 52 (K): -2.106 0.753 0.598 -0.052 2.470 0.993 RESID 53 (T): -1.025 0.247 0.383 0.311 -1.260 0.507 RESID 54 (P): ----- -0.134 0.615 2.371 0.854 ----- RESID 55 (R): -4.796 -0.018 -0.675 -0.362 0.165 0.272 RESID 56 (Q): -1.609 0.238 0.230 0.280 -0.050 -1.050 RESID 57 (T): -0.490 0.328 -0.906 -0.184 2.517 0.145 RESID 58 (V): 3.391 -0.086 -0.257 1.211 1.899 0.558 RESID 59 (T): 5.871 0.305 -0.519 0.473 0.833 0.338 RESID 60 (N): -0.988 0.182 -0.389 0.151 2.296 0.037 RESID 61 (S): -2.032 -0.056 0.005 0.267 -0.808 0.150 RESID 62 (F): 0.137 -0.089 -0.422 0.100 -0.867 -0.363 RESID 63 (T): 4.481 0.320 0.889 0.091 1.235 0.807 RESID 64 (L): -1.401 0.322 -0.388 -0.271 0.440 0.187 RESID 65 (G): -5.338 ----- 0.561 0.708 ----- 0.038 RESID 66 (K): 0.990 0.155 0.100 -0.536 -0.891 -0.014 RESID 67 (E): 4.614 -0.143 -0.138 2.687 0.067 0.166 RESID 68 (A): 2.174 0.214 0.736 0.028 -0.389 0.618 RESID 69 (D): -2.012 0.226 -1.934 0.623 0.882 -0.294 RESID 70 (I): 1.825 -0.162 0.862 -1.744 -1.476 0.580 RESID 71 (T): 5.685 0.464 0.794 0.674 -0.268 1.374 RESID 72 (T): -3.638 0.051 0.570 0.499 0.570 0.574 RESID 73 (M): -3.115 -0.356 -0.043 1.993 3.694 1.723 RESID 74 (D): -8.010 0.379 -1.464 -2.504 -2.900 0.923 RESID 75 (G): -0.599 ----- 1.249 1.246 ----- -0.046 RESID 76 (K): 1.941 -0.088 0.384 0.564 -2.509 0.495 RESID 77 (K): -4.269 0.751 -0.208 -1.032 0.502 -0.274 RESID 78 (L): -2.148 0.114 0.083 -0.841 0.426 0.833 RESID 79 (K): -1.614 0.476 1.178 -0.053 2.912 -0.077 RESID 80 (C): -8.458 -0.102 -1.068 -1.667 16.493 -0.224 RESID 81 (T): -5.334 -0.244 -0.755 0.350 -0.113 0.020 RESID 82 (V): 5.499 0.026 -0.337 -0.629 -0.474 1.783 RESID 83 (H): 1.056 -0.047 0.353 1.654 0.076 0.281 RESID 84 (L): -3.891 0.324 0.971 -0.457 1.641 0.186 RESID 85 (A): -1.814 0.050 0.254 0.322 0.054 0.268 RESID 86 (N): ----- 0.102 0.309 -0.005 -0.108 ----- RESID 87 (G): 2.354 ----- -0.234 0.395 ----- 0.207 RESID 88 (K): 0.567 0.322 0.913 0.379 0.303 0.081 RESID 89 (L): 1.490 0.035 1.307 0.689 0.734 0.354 RESID 90 (V): -0.006 1.237 1.144 -0.504 2.625 0.591 RESID 91 (C): -5.956 0.535 -0.488 -1.550 16.403 0.341 RESID 92 (K): 1.294 0.483 -1.278 -0.306 1.559 1.128 RESID 93 (S): -1.168 -0.102 -0.927 -1.386 1.465 0.065 RESID 94 (E): -1.782 -0.209 0.708 0.650 -0.390 0.041 RESID 95 (K): -3.781 0.297 0.997 0.272 2.266 0.354 RESID 96 (F): -4.102 1.199 -0.138 0.189 1.632 -0.447 RESID 97 (S): 0.118 0.518 0.074 -0.440 0.325 0.319 RESID 98 (H): 2.717 0.039 0.046 1.836 4.021 0.306 RESID 99 (E): -0.693 0.746 -0.861 -0.162 2.831 -0.326 RESID 101 (E): 2.937 0.656 ----- -2.039 2.180 0.273 RESID 102 (V): -1.228 0.215 0.011 0.674 3.011 0.240 RESID 103 (K): 0.739 0.083 -0.216 0.885 1.360 0.244 RESID 104 (G): -0.855 ----- -0.268 0.772 ----- 0.530 RESID 105 (N): 2.704 0.001 ----- 0.499 -0.657 0.505 RESID 106 (E): -0.018 0.494 ----- 0.090 -0.568 0.293 RESID 107 (M): -1.314 -0.008 ----- -0.573 1.952 -0.054 RESID 108 (V): -0.827 0.584 ----- 1.150 2.793 0.978 RESID 109 (E): 0.479 0.125 -0.302 0.243 1.409 0.047 RESID 110 (T): 6.481 0.074 1.677 -0.091 -1.415 0.858 RESID 111 (I): 4.370 0.360 -0.245 1.387 0.197 0.552 RESID 112 (T): 4.227 0.938 1.099 -0.675 0.891 1.397 RESID 113 (F): 0.189 0.191 -0.203 1.094 0.726 0.792 RESID 114 (G): 5.247 ----- 0.570 0.981 ----- -0.750 RESID 115 (G): -1.321 ----- 0.347 -0.142 ----- 0.255 RESID 116 (V): 2.997 -0.022 -0.288 1.636 0.477 0.437 RESID 117 (T): 0.308 0.676 -0.048 -0.465 1.639 0.110 RESID 118 (L): 2.715 0.336 0.467 0.239 2.180 1.153 RESID 119 (I): -4.740 0.974 1.184 -1.246 2.142 -0.201 RESID 120 (R): -1.406 0.050 -0.331 0.705 3.300 1.448 RESID 121 (R): 2.180 0.806 0.055 -0.505 -0.157 0.290 RESID 122 (S): -0.807 0.129 -0.096 1.626 1.216 0.257 RESID 123 (K): -2.235 0.620 0.156 -0.513 0.469 -0.199 RESID 124 (R): 1.355 -0.762 0.957 0.057 -0.900 -0.662 DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 115 Average Difference: -0.092 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 129 Average Difference: -0.184 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.720 ppm Count: 113 Average Difference: -0.147 +/- 0.708 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 122 Average Difference: -0.305 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 2.635 ppm Count: 114 Average Difference: -0.930 +/- 2.476 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 115 Average Difference: -0.330 +/- 0.522 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.620 -0.160 RESID 2 (F): C 175.900 175.900 176.064 -0.164 RESID 2 (F): CA 61.170 61.170 59.427 1.743 RESID 2 (F): CB 40.690 40.690 39.792 0.898 RESID 3 (S): N 111.380 111.380 114.801 -3.421 RESID 3 (S): HA 4.420 4.420 4.396 0.024 RESID 3 (S): C 174.700 174.700 174.713 -0.013 RESID 3 (S): CA 60.000 60.000 59.202 0.798 RESID 3 (S): CB 64.140 64.140 62.349 1.790 RESID 3 (S): H 7.968 7.968 8.061 -0.093 RESID 4 (G): N 111.480 111.480 113.136 -1.656 RESID 4 (G): C 171.800 171.800 171.737 0.063 RESID 4 (G): CA 44.150 44.150 45.423 -1.273 RESID 4 (G): H 9.080 9.080 8.421 0.659 RESID 5 (T): N 117.770 117.770 112.637 5.133 RESID 5 (T): HA 4.980 4.980 5.036 -0.056 RESID 5 (T): C 173.190 173.190 173.240 -0.050 RESID 5 (T): CA 62.930 62.930 60.746 2.184 RESID 5 (T): CB 69.310 69.310 70.333 -1.023 RESID 5 (T): H 8.270 8.270 7.752 0.518 RESID 6 (W): N 127.500 127.500 126.608 0.892 RESID 6 (W): HA 5.130 5.130 5.395 -0.265 RESID 6 (W): CA 55.300 55.300 55.623 -0.323 RESID 6 (W): CB 32.290 32.290 31.575 0.715 RESID 6 (W): H 9.560 9.560 8.725 0.835 RESID 7 (Q): HA 4.970 4.970 4.788 0.182 RESID 7 (Q): C 175.900 175.900 174.836 1.064 RESID 7 (Q): CA 54.720 54.720 54.652 0.068 RESID 7 (Q): CB 32.400 32.400 31.356 1.044 RESID 8 (V): N 131.400 131.400 129.247 2.153 RESID 8 (V): HA 4.450 4.450 4.703 -0.253 RESID 8 (V): CA 63.500 63.500 62.610 0.890 RESID 8 (V): CB 32.300 32.300 32.877 -0.577 RESID 8 (V): H 8.270 8.270 8.797 -0.527 RESID 9 (Y): N 123.300 123.300 123.310 -0.010 RESID 9 (Y): HA 5.140 5.140 4.882 0.258 RESID 9 (Y): C 174.600 174.600 173.309 1.291 RESID 9 (Y): CA 56.600 56.600 56.100 0.500 RESID 9 (Y): CB 40.880 40.880 41.051 -0.171 RESID 9 (Y): H 9.570 9.570 9.041 0.529 RESID 10 (A): N 125.800 125.800 126.806 -1.006 RESID 10 (A): HA 4.680 4.680 4.530 0.150 RESID 10 (A): C 175.200 175.200 176.050 -0.850 RESID 10 (A): CA 51.780 51.780 52.192 -0.412 RESID 10 (A): CB 22.070 22.070 20.587 1.483 RESID 10 (A): H 7.330 7.330 8.211 -0.881 RESID 11 (Q): N 118.300 118.300 118.289 0.011 RESID 11 (Q): HA 5.370 5.370 4.622 0.748 RESID 11 (Q): C 174.700 174.700 175.616 -0.916 RESID 11 (Q): CA 54.460 54.460 55.290 -0.830 RESID 11 (Q): CB 32.870 32.870 28.921 3.949 RESID 11 (Q): H 8.700 8.700 8.517 0.183 RESID 12 (E): N 123.800 123.800 120.695 3.105 RESID 12 (E): HA 4.600 4.600 4.481 0.119 RESID 12 (E): C 175.700 175.700 176.641 -0.941 RESID 12 (E): CA 55.300 55.300 55.218 0.082 RESID 12 (E): CB 31.760 31.760 30.642 1.118 RESID 12 (E): H 9.130 9.130 8.369 0.761 RESID 13 (N): N 117.550 117.550 120.507 -2.957 RESID 13 (N): HA 4.790 4.790 4.716 0.074 RESID 13 (N): C 175.600 175.600 174.937 0.663 RESID 13 (N): CA 54.100 54.100 53.501 0.599 RESID 13 (N): CB 37.100 37.100 37.028 0.072 RESID 13 (N): H 9.130 9.130 8.906 0.224 RESID 14 (Y): N 118.280 118.280 124.070 -5.790 RESID 14 (Y): HA 4.360 4.360 4.301 0.059 RESID 14 (Y): C 176.500 176.500 176.450 0.050 RESID 14 (Y): CA 60.590 60.590 62.447 -1.857 RESID 14 (Y): CB 39.450 39.450 39.480 -0.030 RESID 14 (Y): H 7.900 7.900 8.542 -0.642 RESID 15 (E): N 118.600 118.600 118.805 -0.205 RESID 15 (E): HA 3.550 3.550 4.001 -0.451 RESID 15 (E): C 178.500 178.500 178.512 -0.012 RESID 15 (E): CA 61.170 61.170 59.814 1.356 RESID 15 (E): CB 28.700 28.700 28.813 -0.113 RESID 15 (E): H 8.960 8.960 9.149 -0.189 RESID 16 (E): N 118.800 118.800 119.106 -0.306 RESID 16 (E): HA 3.880 3.880 4.118 -0.238 RESID 16 (E): C 178.600 178.600 178.252 0.348 RESID 16 (E): CA 60.300 60.300 59.243 1.057 RESID 16 (E): CB 28.600 28.600 29.285 -0.685 RESID 16 (E): H 9.090 9.090 8.541 0.549 RESID 17 (F): N 124.200 124.200 120.278 3.922 RESID 17 (F): HA 3.960 3.960 4.263 -0.303 RESID 17 (F): C 176.400 176.400 176.822 -0.422 RESID 17 (F): CA 62.350 62.350 59.710 2.640 RESID 17 (F): CB 40.380 40.380 38.910 1.470 RESID 17 (F): H 8.410 8.410 7.414 0.996 RESID 18 (L): N 116.400 116.400 118.653 -2.253 RESID 18 (L): HA 3.780 3.780 3.461 0.319 RESID 18 (L): C 178.800 178.800 178.658 0.142 RESID 18 (L): CA 58.240 58.240 57.775 0.465 RESID 18 (L): CB 41.220 41.220 41.144 0.076 RESID 18 (L): H 8.200 8.200 7.600 0.600 RESID 19 (K): N 116.590 116.590 117.640 -1.050 RESID 19 (K): HA 4.040 4.040 4.097 -0.057 RESID 19 (K): C 179.800 179.800 179.114 0.686 RESID 19 (K): CA 58.820 58.820 58.950 -0.130 RESID 19 (K): CB 32.150 32.150 32.072 0.078 RESID 19 (K): H 7.790 7.790 7.607 0.183 RESID 20 (A): N 126.110 126.110 120.537 5.573 RESID 20 (A): HA 4.160 4.160 4.313 -0.153 RESID 20 (A): C 178.600 178.600 177.583 1.017 RESID 20 (A): CA 55.300 55.300 53.427 1.873 RESID 20 (A): CB 17.700 17.700 18.746 -1.046 RESID 20 (A): H 7.990 7.990 7.463 0.527 RESID 21 (L): N 117.110 117.110 116.978 0.132 RESID 21 (L): HA 3.688 3.688 4.298 -0.610 RESID 21 (L): C 176.100 176.100 175.804 0.296 RESID 21 (L): CA 55.400 55.400 53.483 1.917 RESID 21 (L): CB 42.700 42.700 41.472 1.228 RESID 21 (L): H 7.380 7.380 7.140 0.240 RESID 22 (A): N 118.800 118.800 119.333 -0.533 RESID 22 (A): HA 3.985 3.985 3.961 0.024 RESID 22 (A): C 177.000 177.000 176.888 0.112 RESID 22 (A): CA 52.370 52.370 52.816 -0.446 RESID 22 (A): CB 15.960 15.960 16.723 -0.763 RESID 22 (A): H 7.920 7.920 7.362 0.558 RESID 23 (L): N 118.470 118.470 118.915 -0.445 RESID 23 (L): HA 4.425 4.425 4.481 -0.056 RESID 23 (L): C 174.500 174.500 174.973 -0.473 RESID 23 (L): CA 54.130 54.130 52.029 2.101 RESID 23 (L): CB 41.220 41.220 42.495 -1.275 RESID 23 (L): H 6.950 6.950 7.442 -0.492 RESID 24 (P): HA 4.475 4.475 4.536 -0.061 RESID 24 (P): C 177.500 177.500 177.515 -0.015 RESID 24 (P): CA 62.940 62.940 62.447 0.493 RESID 24 (P): CB 32.600 32.600 32.220 0.380 RESID 25 (E): N 122.500 122.500 124.289 -1.789 RESID 25 (E): HA 3.860 3.860 3.830 0.030 RESID 25 (E): C 177.900 177.900 178.585 -0.685 RESID 25 (E): CA 60.100 60.100 60.381 -0.281 RESID 25 (E): CB 29.690 29.690 29.393 0.297 RESID 25 (E): H 8.840 8.840 8.896 -0.056 RESID 26 (D): N 117.110 117.110 118.547 -1.437 RESID 26 (D): HA 4.360 4.360 4.446 -0.086 RESID 26 (D): C 177.900 177.900 178.187 -0.287 RESID 26 (D): CA 57.080 57.080 56.834 0.246 RESID 26 (D): CB 40.040 40.040 40.578 -0.538 RESID 26 (D): H 8.920 8.920 8.454 0.466 RESID 27 (L): N 121.990 121.990 120.288 1.702 RESID 27 (L): HA 4.270 4.270 4.169 0.101 RESID 27 (L): C 178.070 178.070 178.106 -0.036 RESID 27 (L): CA 57.650 57.650 57.439 0.211 RESID 27 (L): CB 42.230 42.230 42.278 -0.048 RESID 27 (L): H 7.220 7.220 7.407 -0.187 RESID 28 (I): N 120.350 120.350 119.856 0.494 RESID 28 (I): HA 3.317 3.317 3.506 -0.189 RESID 28 (I): C 177.400 177.400 178.112 -0.712 RESID 28 (I): CA 67.040 67.040 65.583 1.457 RESID 28 (I): CB 37.110 37.110 37.537 -0.427 RESID 28 (I): H 7.900 7.900 8.189 -0.289 RESID 29 (K): N 117.110 117.110 117.829 -0.719 RESID 29 (K): HA 3.947 3.947 4.098 -0.151 RESID 29 (K): C 178.900 178.900 178.866 0.034 RESID 29 (K): CA 60.000 60.000 59.036 0.964 RESID 29 (K): CB 32.390 32.390 32.234 0.156 RESID 29 (K): H 7.850 7.850 7.672 0.178 RESID 30 (M): N 117.110 117.110 118.483 -1.373 RESID 30 (M): HA 4.320 4.320 4.389 -0.069 RESID 30 (M): C 177.500 177.500 178.325 -0.825 RESID 30 (M): CA 57.650 57.650 58.059 -0.409 RESID 30 (M): CB 32.970 32.970 33.312 -0.342 RESID 30 (M): H 7.450 7.450 7.674 -0.224 RESID 31 (A): N 120.480 120.480 122.239 -1.759 RESID 31 (A): HA 4.270 4.270 4.152 0.118 RESID 31 (A): CA 53.545 53.545 54.339 -0.794 RESID 31 (A): CB 19.290 19.290 18.410 0.880 RESID 31 (A): H 8.420 8.420 8.459 -0.039 RESID 32 (R): N 122.170 122.170 115.909 6.261 RESID 32 (R): HA 4.109 4.109 4.010 0.099 RESID 32 (R): C 176.500 176.500 176.818 -0.318 RESID 32 (R): CA 61.170 61.170 58.762 2.408 RESID 32 (R): CB 30.600 30.600 30.208 0.392 RESID 32 (R): H 7.770 7.770 7.621 0.149 RESID 33 (D): N 116.550 116.550 115.309 1.241 RESID 33 (D): HA 4.920 4.920 4.630 0.290 RESID 33 (D): C 175.900 175.900 176.101 -0.201 RESID 33 (D): CA 54.130 54.130 54.243 -0.113 RESID 33 (D): CB 41.760 41.760 42.623 -0.863 RESID 33 (D): H 8.330 8.330 7.621 0.709 RESID 34 (I): N 120.060 120.060 122.451 -2.391 RESID 34 (I): HA 4.120 4.120 4.043 0.077 RESID 34 (I): C 176.100 176.100 175.020 1.080 RESID 34 (I): CA 61.170 61.170 61.827 -0.657 RESID 34 (I): CB 37.860 37.860 37.785 0.075 RESID 34 (I): H 7.240 7.240 7.247 -0.007 RESID 35 (K): N 131.170 131.170 128.312 2.858 RESID 35 (K): HA 4.700 4.700 4.792 -0.092 RESID 35 (K): C 173.700 173.700 174.350 -0.650 RESID 35 (K): CA 52.970 52.970 53.937 -0.967 RESID 35 (K): CB 32.750 32.750 32.913 -0.163 RESID 35 (K): H 8.980 8.980 8.633 0.347 RESID 36 (P): HA 4.510 4.510 4.507 0.003 RESID 36 (P): CA 63.523 63.523 62.555 0.968 RESID 36 (P): CB 32.840 32.840 32.529 0.311 RESID 37 (I): HA 4.920 4.920 4.184 0.736 RESID 37 (I): C 175.500 175.500 175.569 -0.069 RESID 37 (I): CA 60.588 60.588 60.134 0.454 RESID 37 (I): CB 40.630 40.630 39.794 0.836 RESID 38 (V): N 129.000 129.000 129.809 -0.809 RESID 38 (V): HA 5.120 5.120 4.203 0.917 RESID 38 (V): C 175.100 175.100 174.920 0.180 RESID 38 (V): CA 61.176 61.176 62.026 -0.850 RESID 38 (V): CB 34.850 34.850 32.181 2.669 RESID 38 (V): H 9.540 9.540 8.809 0.731 RESID 39 (E): N 128.350 128.350 129.221 -0.871 RESID 39 (E): HA 5.440 5.440 4.560 0.880 RESID 39 (E): C 176.000 176.000 174.719 1.281 RESID 39 (E): CA 54.720 54.720 56.672 -1.952 RESID 39 (E): CB 32.410 32.410 31.106 1.304 RESID 39 (E): H 9.590 9.590 8.266 1.324 RESID 40 (I): N 126.110 126.110 126.345 -0.235 RESID 40 (I): HA 5.050 5.050 5.095 -0.045 RESID 40 (I): C 175.800 175.800 173.312 2.488 RESID 40 (I): CA 61.330 61.330 58.644 2.686 RESID 40 (I): CB 40.160 40.160 42.168 -2.008 RESID 40 (I): H 9.630 9.630 8.647 0.983 RESID 41 (Q): N 128.360 128.360 126.607 1.753 RESID 41 (Q): HA 4.720 4.720 4.841 -0.121 RESID 41 (Q): C 173.900 173.900 173.328 0.572 RESID 41 (Q): CA 54.940 54.940 53.851 1.089 RESID 41 (Q): CB 31.820 31.820 31.790 0.030 RESID 41 (Q): H 9.270 9.270 8.879 0.391 RESID 42 (Q): N 126.110 126.110 120.822 5.288 RESID 42 (Q): HA 4.380 4.380 4.744 -0.364 RESID 42 (Q): C 174.700 174.700 174.957 -0.257 RESID 42 (Q): CA 54.150 54.150 53.973 0.177 RESID 42 (Q): CB 30.000 30.000 30.899 -0.899 RESID 42 (Q): H 8.250 8.250 8.358 -0.108 RESID 43 (K): N 130.610 130.610 120.379 10.231 RESID 43 (K): HA 4.460 4.460 4.414 0.046 RESID 43 (K): C 176.030 176.030 176.467 -0.437 RESID 43 (K): CA 55.306 55.306 56.299 -0.993 RESID 43 (K): CB 33.270 33.270 33.131 0.139 RESID 43 (K): H 8.820 8.820 8.364 0.456 RESID 44 (G): N 117.110 117.110 115.467 1.643 RESID 44 (G): C 174.300 174.300 174.289 0.011 RESID 44 (G): CA 47.480 47.480 46.727 0.752 RESID 44 (G): H 8.940 8.940 8.421 0.519 RESID 45 (D): N 127.799 127.799 121.967 5.832 RESID 45 (D): HA 4.870 4.870 4.854 0.016 RESID 45 (D): C 174.700 174.700 175.292 -0.592 RESID 45 (D): CA 54.719 54.719 53.964 0.755 RESID 45 (D): CB 41.270 41.270 42.735 -1.465 RESID 45 (D): H 8.870 8.870 8.203 0.667 RESID 46 (D): N 120.480 120.480 121.669 -1.189 RESID 46 (D): HA 5.230 5.230 5.475 -0.245 RESID 46 (D): C 175.070 175.070 174.807 0.263 RESID 46 (D): CA 54.132 54.132 55.368 -1.236 RESID 46 (D): CB 41.570 41.570 42.381 -0.811 RESID 46 (D): H 8.060 8.060 7.595 0.465 RESID 47 (F): N 122.730 122.730 122.233 0.497 RESID 47 (F): HA 5.090 5.090 4.892 0.198 RESID 47 (F): C 176.400 176.400 174.579 1.821 RESID 47 (F): CA 56.420 56.420 55.629 0.791 RESID 47 (F): CB 44.150 44.150 42.524 1.626 RESID 47 (F): H 9.296 9.296 9.018 0.278 RESID 48 (V): N 121.690 121.690 121.756 -0.066 RESID 48 (V): HA 4.500 4.500 4.649 -0.149 RESID 48 (V): C 175.700 175.700 174.754 0.946 RESID 48 (V): CA 62.930 62.930 61.502 1.428 RESID 48 (V): CB 34.670 34.670 33.865 0.805 RESID 48 (V): H 8.520 8.520 9.215 -0.695 RESID 49 (V): N 127.200 127.200 129.398 -2.198 RESID 49 (V): HA 5.250 5.250 4.603 0.647 RESID 49 (V): C 175.700 175.700 175.186 0.514 RESID 49 (V): CA 61.180 61.180 61.265 -0.085 RESID 49 (V): CB 34.660 34.660 32.856 1.804 RESID 49 (V): H 9.330 9.330 9.347 -0.017 RESID 50 (T): N 128.500 128.500 125.533 2.967 RESID 50 (T): HA 5.430 5.430 4.898 0.532 RESID 50 (T): C 173.810 173.810 173.698 0.112 RESID 50 (T): CA 61.530 61.530 62.075 -0.545 RESID 50 (T): CB 70.760 70.760 69.254 1.506 RESID 50 (T): H 9.730 9.730 9.431 0.299 RESID 51 (S): N 122.730 122.730 123.785 -1.055 RESID 51 (S): HA 5.430 5.430 4.795 0.635 RESID 51 (S): C 173.800 173.800 173.619 0.181 RESID 51 (S): CA 57.060 57.060 56.997 0.063 RESID 51 (S): CB 64.550 64.550 62.743 1.807 RESID 51 (S): H 9.190 9.190 8.526 0.664 RESID 52 (K): N 125.550 125.550 128.050 -2.500 RESID 52 (K): HA 5.310 5.310 4.461 0.849 RESID 52 (K): C 175.900 175.900 176.348 -0.448 RESID 52 (K): CA 56.120 56.120 56.208 -0.088 RESID 52 (K): CB 36.130 36.130 33.240 2.890 RESID 52 (K): H 9.490 9.490 8.434 1.056 RESID 53 (T): N 115.980 115.980 115.783 0.197 RESID 53 (T): HA 5.024 5.024 4.871 0.153 RESID 53 (T): C 173.400 173.400 172.945 0.455 RESID 53 (T): CA 59.140 59.140 57.915 1.225 RESID 53 (T): CB 69.300 69.300 70.403 -1.103 RESID 53 (T): H 8.760 8.760 7.932 0.828 RESID 54 (P): HA 4.350 4.350 4.515 -0.165 RESID 54 (P): C 177.200 177.200 176.720 0.480 RESID 54 (P): CA 66.458 66.458 63.857 2.601 RESID 54 (P): CB 32.400 32.400 31.899 0.501 RESID 55 (R): N 111.480 111.480 117.820 -6.340 RESID 55 (R): HA 4.510 4.510 4.610 -0.100 RESID 55 (R): C 175.800 175.800 176.036 -0.236 RESID 55 (R): CA 55.893 55.893 56.355 -0.462 RESID 55 (R): CB 32.520 32.520 32.201 0.319 RESID 55 (R): H 8.010 8.010 7.720 0.290 RESID 56 (Q): N 118.230 118.230 118.554 -0.324 RESID 56 (Q): HA 4.830 4.830 4.589 0.241 RESID 56 (Q): C 174.200 174.200 173.916 0.284 RESID 56 (Q): CA 55.610 55.610 55.434 0.176 RESID 56 (Q): CB 32.880 32.880 31.996 0.884 RESID 56 (Q): H 7.530 7.530 8.596 -1.066 RESID 57 (T): N 120.480 120.480 122.723 -2.243 RESID 57 (T): HA 5.330 5.330 5.269 0.061 RESID 57 (T): C 174.000 174.000 174.584 -0.584 RESID 57 (T): CA 61.760 61.760 62.192 -0.432 RESID 57 (T): CB 71.500 71.500 69.024 2.476 RESID 57 (T): H 8.610 8.610 8.469 0.141 RESID 58 (V): N 125.200 125.200 123.842 1.358 RESID 58 (V): HA 4.540 4.540 4.533 0.007 RESID 58 (V): C 174.400 174.400 174.844 -0.444 RESID 58 (V): CA 61.170 61.170 59.480 1.690 RESID 58 (V): CB 35.560 35.560 34.024 1.536 RESID 58 (V): H 8.830 8.830 8.181 0.649 RESID 59 (T): N 125.500 125.500 117.892 7.608 RESID 59 (T): HA 5.260 5.260 4.752 0.508 RESID 59 (T): C 173.400 173.400 173.658 -0.258 RESID 59 (T): CA 61.980 61.980 61.678 0.302 RESID 59 (T): CB 71.150 71.150 69.357 1.793 RESID 59 (T): H 8.870 8.870 8.175 0.695 RESID 60 (N): N 124.700 124.700 125.220 -0.520 RESID 60 (N): HA 5.270 5.270 4.923 0.347 RESID 60 (N): C 173.300 173.300 173.834 -0.534 RESID 60 (N): CA 53.000 53.000 52.916 0.084 RESID 60 (N): CB 44.700 44.700 40.428 4.272 RESID 60 (N): H 9.180 9.180 9.194 -0.014 RESID 61 (S): N 115.980 115.980 119.270 -3.290 RESID 61 (S): HA 5.430 5.430 5.601 -0.171 RESID 61 (S): C 173.300 173.300 173.238 0.062 RESID 61 (S): CA 57.060 57.060 56.853 0.207 RESID 61 (S): CB 65.590 65.590 66.688 -1.098 RESID 61 (S): H 8.840 8.840 8.511 0.329 RESID 62 (F): N 117.670 117.670 117.089 0.581 RESID 62 (F): HA 5.020 5.020 4.886 0.134 RESID 62 (F): C 173.100 173.100 173.224 -0.124 RESID 62 (F): CA 56.590 56.590 57.094 -0.504 RESID 62 (F): CB 40.030 40.030 40.138 -0.108 RESID 62 (F): H 8.235 8.235 8.768 -0.533 RESID 63 (T): N 119.920 119.920 116.135 3.785 RESID 63 (T): HA 5.500 5.500 5.161 0.339 RESID 63 (T): C 175.600 175.600 174.491 1.109 RESID 63 (T): CA 61.170 61.170 61.556 -0.386 RESID 63 (T): CB 72.320 72.320 71.009 1.311 RESID 63 (T): H 9.650 9.650 8.557 1.093 RESID 64 (L): N 126.300 126.300 127.376 -1.076 RESID 64 (L): HA 4.430 4.430 3.901 0.529 RESID 64 (L): C 178.000 178.000 178.422 -0.422 RESID 64 (L): CA 56.100 56.100 56.394 -0.294 RESID 64 (L): CB 41.330 41.330 40.534 0.796 RESID 64 (L): H 9.280 9.280 9.013 0.267 RESID 65 (G): N 107.520 107.520 112.179 -4.659 RESID 65 (G): C 173.800 173.800 173.974 -0.174 RESID 65 (G): CA 45.780 45.780 44.885 0.895 RESID 65 (G): H 9.110 9.110 8.909 0.201 RESID 66 (K): N 121.600 121.600 119.413 2.187 RESID 66 (K): HA 4.780 4.780 4.646 0.134 RESID 66 (K): C 175.600 175.600 174.593 1.007 RESID 66 (K): CA 54.100 54.100 54.046 0.054 RESID 66 (K): CB 34.620 34.620 35.977 -1.357 RESID 66 (K): H 7.910 7.910 8.132 -0.222 RESID 67 (E): N 129.400 129.400 120.674 8.726 RESID 67 (E): HA 4.070 4.070 4.580 -0.510 RESID 67 (E): C 175.030 175.030 175.352 -0.322 RESID 67 (E): CA 59.220 59.220 55.271 3.949 RESID 67 (E): CB 30.400 30.400 30.937 -0.537 RESID 67 (E): H 8.940 8.940 8.601 0.339 RESID 68 (A): N 130.940 130.940 129.568 1.372 RESID 68 (A): HA 4.900 4.900 4.730 0.170 RESID 68 (A): C 176.000 176.000 175.534 0.466 RESID 68 (A): CA 51.000 51.000 50.626 0.374 RESID 68 (A): CB 22.440 22.440 22.389 0.051 RESID 68 (A): H 8.660 8.660 8.450 0.210 RESID 69 (D): N 120.500 120.500 122.409 -1.909 RESID 69 (D): HA 5.000 5.000 4.801 0.199 RESID 69 (D): C 174.400 174.400 176.145 -1.745 RESID 69 (D): CA 54.670 54.670 54.330 0.340 RESID 69 (D): CB 41.930 41.930 41.335 0.595 RESID 69 (D): H 8.330 8.330 8.632 -0.302 RESID 70 (I): N 125.540 125.540 120.728 4.812 RESID 70 (I): HA 4.510 4.510 4.692 -0.182 RESID 70 (I): C 175.300 175.300 173.884 1.416 RESID 70 (I): CA 57.690 57.690 59.591 -1.901 RESID 70 (I): CB 40.040 40.040 41.550 -1.510 RESID 70 (I): H 8.850 8.850 8.184 0.666 RESID 71 (T): N 123.860 123.860 116.795 7.065 RESID 71 (T): HA 5.240 5.240 4.894 0.346 RESID 71 (T): C 174.600 174.600 174.161 0.439 RESID 71 (T): CA 61.610 61.610 61.486 0.124 RESID 71 (T): CB 70.370 70.370 70.726 -0.356 RESID 71 (T): H 9.460 9.460 8.320 1.140 RESID 72 (T): N 115.980 115.980 119.425 -3.445 RESID 72 (T): HA 4.550 4.550 4.638 -0.088 RESID 72 (T): C 177.300 177.300 176.078 1.222 RESID 72 (T): CA 60.550 60.550 60.041 0.509 RESID 72 (T): CB 70.710 70.710 69.894 0.816 RESID 72 (T): H 8.700 8.700 8.350 0.350 RESID 73 (M): N 119.830 119.830 125.357 -5.527 RESID 73 (M): HA 4.110 4.110 4.298 -0.188 RESID 73 (M): C 176.200 176.200 176.459 -0.259 RESID 73 (M): CA 58.900 58.900 57.816 1.085 RESID 73 (M): CB 34.760 34.760 32.558 2.202 RESID 73 (M): H 10.360 10.360 8.617 1.743 RESID 74 (D): N 112.220 112.220 118.241 -6.021 RESID 74 (D): HA 4.800 4.800 4.514 0.286 RESID 74 (D): C 175.600 175.600 177.029 -1.429 RESID 74 (D): CA 52.630 52.630 54.055 -1.425 RESID 74 (D): CB 38.870 38.870 41.234 -2.364 RESID 74 (D): H 8.680 8.680 7.688 0.992 RESID 75 (G): N 108.040 108.040 107.652 0.388 RESID 75 (G): C 175.000 175.000 173.884 1.116 RESID 75 (G): CA 46.400 46.400 45.125 1.275 RESID 75 (G): H 7.600 7.600 7.666 -0.066 RESID 76 (K): N 120.500 120.500 120.204 0.296 RESID 76 (K): HA 4.440 4.440 4.511 -0.071 RESID 76 (K): C 175.400 175.400 175.307 0.093 RESID 76 (K): CA 55.240 55.240 55.142 0.098 RESID 76 (K): CB 33.500 33.500 35.096 -1.596 RESID 76 (K): H 8.260 8.260 7.734 0.526 RESID 77 (K): N 119.300 119.300 125.354 -6.054 RESID 77 (K): HA 5.370 5.370 4.398 0.972 RESID 77 (K): C 176.100 176.100 175.678 0.422 RESID 77 (K): CA 54.360 54.360 56.723 -2.363 RESID 77 (K): CB 32.840 32.840 32.042 0.798 RESID 77 (K): H 8.130 8.130 8.517 -0.387 RESID 78 (L): N 123.860 123.860 127.522 -3.662 RESID 78 (L): HA 4.910 4.910 4.990 -0.080 RESID 78 (L): C 175.600 175.600 175.148 0.452 RESID 78 (L): CA 53.170 53.170 53.552 -0.382 RESID 78 (L): CB 45.780 45.780 46.984 -1.204 RESID 78 (L): H 9.028 9.028 8.282 0.746 RESID 79 (K): N 119.280 119.280 117.840 1.440 RESID 79 (K): HA 5.615 5.615 5.102 0.513 RESID 79 (K): C 176.600 176.600 175.102 1.498 RESID 79 (K): CA 55.000 55.000 55.031 -0.031 RESID 79 (K): CB 36.850 36.850 35.154 1.696 RESID 79 (K): H 8.240 8.240 8.251 -0.011 RESID 80 (C): N 115.980 115.980 122.508 -6.528 RESID 80 (C): HA 4.700 4.700 4.716 -0.016 RESID 80 (C): C 173.500 173.500 174.724 -1.224 RESID 80 (C): CA 56.500 56.500 58.372 -1.872 RESID 80 (C): CB 45.700 45.700 29.422 16.278 RESID 80 (C): H 8.306 8.306 8.668 -0.362 RESID 81 (T): N 122.000 122.000 121.834 0.166 RESID 81 (T): HA 4.303 4.303 4.757 -0.454 RESID 81 (T): C 173.100 173.100 174.407 -1.307 RESID 81 (T): CA 62.460 62.460 60.882 1.578 RESID 81 (T): CB 68.200 68.200 68.346 -0.146 RESID 81 (T): H 8.840 8.840 8.531 0.309 RESID 82 (V): N 132.160 132.160 122.999 9.161 RESID 82 (V): HA 4.449 4.449 3.881 0.568 RESID 82 (V): C 175.100 175.100 175.387 -0.287 RESID 82 (V): CA 61.760 61.760 63.206 -1.446 RESID 82 (V): CB 31.200 31.200 30.341 0.859 RESID 82 (V): H 9.520 9.520 7.942 1.578 RESID 83 (H): N 123.860 123.860 122.536 1.324 RESID 83 (H): HA 5.009 5.009 4.878 0.131 RESID 83 (H): C 173.500 173.500 172.861 0.639 RESID 83 (H): CA 55.300 55.300 53.779 1.522 RESID 83 (H): CB 33.400 33.400 32.577 0.823 RESID 83 (H): H 8.740 8.740 8.879 -0.139 RESID 84 (L): N 121.600 121.600 123.723 -2.123 RESID 84 (L): HA 5.420 5.420 4.548 0.872 RESID 84 (L): C 176.500 176.500 175.902 0.598 RESID 84 (L): CA 53.790 53.790 54.516 -0.726 RESID 84 (L): CB 44.740 44.740 42.873 1.867 RESID 84 (L): H 8.850 8.850 8.458 0.392 RESID 85 (A): N 128.800 128.800 129.030 -0.230 RESID 85 (A): HA 4.750 4.750 4.632 0.118 RESID 85 (A): C 177.000 177.000 176.732 0.268 RESID 85 (A): CA 51.480 51.480 52.163 -0.683 RESID 85 (A): CB 20.910 20.910 21.093 -0.183 RESID 85 (A): H 9.230 9.230 8.783 0.447 RESID 86 (N): HA 4.430 4.430 4.359 0.071 RESID 86 (N): C 175.400 175.400 175.444 -0.044 RESID 86 (N): CA 54.140 54.140 54.113 0.027 RESID 86 (N): CB 37.550 37.550 37.241 0.309 RESID 87 (G): N 103.430 103.430 101.869 1.561 RESID 87 (G): C 173.800 173.800 173.921 -0.121 RESID 87 (G): CA 45.670 45.670 45.069 0.601 RESID 87 (G): H 8.620 8.620 8.437 0.183 RESID 88 (K): N 120.490 120.490 120.935 -0.445 RESID 88 (K): HA 5.120 5.120 4.865 0.255 RESID 88 (K): C 175.500 175.500 175.126 0.374 RESID 88 (K): CA 55.140 55.140 54.374 0.766 RESID 88 (K): CB 34.610 34.610 34.645 -0.035 RESID 88 (K): H 7.880 7.880 7.819 0.061 RESID 89 (L): N 124.420 124.420 125.474 -1.054 RESID 89 (L): HA 4.730 4.730 4.254 0.476 RESID 89 (L): C 176.700 176.700 175.215 1.485 RESID 89 (L): CA 54.500 54.500 54.468 0.032 RESID 89 (L): CB 44.150 44.150 42.271 1.879 RESID 89 (L): H 8.780 8.780 8.692 0.088 RESID 90 (V): N 122.500 122.500 123.335 -0.835 RESID 90 (V): HA 5.420 5.420 4.309 1.111 RESID 90 (V): C 175.200 175.200 173.597 1.603 RESID 90 (V): CA 60.350 60.350 60.064 0.286 RESID 90 (V): CB 35.930 35.930 34.767 1.163 RESID 90 (V): H 9.050 9.050 8.649 0.401 RESID 91 (C): N 123.100 123.100 127.004 -3.904 RESID 91 (C): HA 5.370 5.370 4.772 0.598 RESID 91 (C): C 172.700 172.700 173.030 -0.330 RESID 91 (C): CA 55.230 55.230 58.460 -3.230 RESID 91 (C): CB 42.970 42.970 28.336 14.634 RESID 91 (C): H 8.820 8.820 8.424 0.396 RESID 92 (K): N 128.900 128.900 127.720 1.180 RESID 92 (K): HA 5.000 5.000 5.012 -0.012 RESID 92 (K): C 174.270 174.270 175.576 -1.306 RESID 92 (K): CA 55.360 55.360 55.230 0.130 RESID 92 (K): CB 35.960 35.960 34.487 1.472 RESID 92 (K): H 9.450 9.450 8.391 1.059 RESID 93 (S): N 119.300 119.300 121.203 -1.903 RESID 93 (S): HA 4.710 4.710 4.789 -0.079 RESID 93 (S): C 174.200 174.200 174.486 -0.286 RESID 93 (S): CA 55.430 55.430 57.362 -1.932 RESID 93 (S): CB 66.460 66.460 64.835 1.625 RESID 93 (S): H 8.620 8.620 8.747 -0.127 RESID 94 (E): N 119.900 119.900 119.417 0.483 RESID 94 (E): HA 4.090 4.090 4.313 -0.223 RESID 94 (E): C 177.600 177.600 175.578 2.022 RESID 94 (E): CA 59.440 59.440 57.337 2.103 RESID 94 (E): CB 29.360 29.360 29.774 -0.414 RESID 94 (E): H 8.670 8.670 8.800 -0.130 RESID 95 (K): N 113.500 113.500 116.568 -3.068 RESID 95 (K): HA 4.430 4.430 4.108 0.322 RESID 95 (K): C 175.980 175.980 175.318 0.662 RESID 95 (K): CA 56.180 56.180 56.017 0.163 RESID 95 (K): CB 35.220 35.220 33.462 1.758 RESID 95 (K): H 8.300 8.300 7.722 0.578 RESID 96 (F): N 113.270 113.270 116.741 -3.471 RESID 96 (F): HA 5.860 5.860 4.536 1.324 RESID 96 (F): C 173.900 173.900 173.665 0.235 RESID 96 (F): CA 55.890 55.890 56.139 -0.249 RESID 96 (F): CB 43.560 43.560 41.232 2.328 RESID 96 (F): H 7.000 7.000 7.327 -0.327 RESID 97 (S): N 112.050 112.050 114.536 -2.486 RESID 97 (S): HA 5.220 5.220 4.702 0.518 RESID 97 (S): C 172.560 172.560 172.575 -0.015 RESID 97 (S): CA 57.870 57.870 58.500 -0.630 RESID 97 (S): CB 65.990 65.990 64.560 1.430 RESID 97 (S): H 8.790 8.790 8.913 -0.123 RESID 98 (H): N 126.300 126.300 127.730 -1.430 RESID 98 (H): HA 5.190 5.190 4.878 0.312 RESID 98 (H): C 174.500 174.500 173.462 1.038 RESID 98 (H): CA 56.260 56.260 54.912 1.348 RESID 98 (H): CB 36.270 36.270 31.807 4.463 RESID 98 (H): H 9.190 9.190 8.949 0.241 RESID 99 (E): N 126.670 126.670 128.329 -1.659 RESID 99 (E): HA 5.390 5.390 4.726 0.663 RESID 99 (E): C 175.400 175.400 175.029 0.371 RESID 99 (E): CA 55.000 55.000 55.164 -0.164 RESID 99 (E): CB 34.000 34.000 32.191 1.809 RESID 99 (E): H 8.350 8.350 8.814 -0.464 RESID 101 (E): N 125.500 125.500 121.776 3.724 RESID 101 (E): HA 5.160 5.160 4.519 0.641 RESID 101 (E): CA 54.090 54.090 55.447 -1.357 RESID 101 (E): CB 34.800 34.800 32.198 2.602 RESID 101 (E): H 8.900 8.900 8.545 0.355 RESID 102 (V): N 124.420 124.420 126.098 -1.678 RESID 102 (V): HA 4.630 4.630 4.165 0.465 RESID 102 (V): C 175.200 175.200 176.005 -0.805 RESID 102 (V): CA 61.380 61.380 61.317 0.063 RESID 102 (V): CB 34.100 34.100 32.252 1.848 RESID 102 (V): H 8.790 8.790 8.511 0.279 RESID 103 (K): N 129.480 129.480 129.565 -0.085 RESID 103 (K): HA 4.570 4.570 4.477 0.093 RESID 103 (K): C 176.500 176.500 176.597 -0.097 RESID 103 (K): CA 55.340 55.340 55.040 0.300 RESID 103 (K): CB 33.760 33.760 32.531 1.229 RESID 103 (K): H 8.950 8.950 8.938 0.012 RESID 104 (G): N 116.700 116.700 112.322 4.378 RESID 104 (G): C 174.500 174.500 175.041 -0.541 RESID 104 (G): CA 47.680 47.680 46.387 1.293 RESID 104 (G): H 9.140 9.140 8.398 0.742 RESID 105 (N): N 125.540 125.540 123.426 2.114 RESID 105 (N): HA 5.000 5.000 4.943 0.057 RESID 105 (N): CA 53.130 53.130 52.482 0.648 RESID 105 (N): CB 39.060 39.060 39.332 -0.272 RESID 105 (N): H 9.030 9.030 8.560 0.470 RESID 106 (E): N 120.480 120.480 118.387 2.093 RESID 106 (E): HA 5.550 5.550 4.988 0.562 RESID 106 (E): CA 55.550 55.550 55.302 0.248 RESID 106 (E): CB 33.160 33.160 34.363 -1.203 RESID 106 (E): H 8.100 8.100 7.505 0.595 RESID 107 (M): N 124.080 124.080 122.186 1.894 RESID 107 (M): HA 5.120 5.120 5.256 -0.136 RESID 107 (M): CA 53.700 53.700 54.416 -0.716 RESID 107 (M): CB 36.800 36.800 36.852 -0.052 RESID 107 (M): H 8.930 8.930 9.178 -0.248 RESID 108 (V): N 126.820 126.820 121.311 5.509 RESID 108 (V): HA 5.250 5.250 4.813 0.437 RESID 108 (V): CA 61.340 61.340 60.068 1.272 RESID 108 (V): CB 34.900 34.900 32.502 2.398 RESID 108 (V): H 9.017 9.017 8.731 0.286 RESID 109 (E): N 128.300 128.300 126.289 2.011 RESID 109 (E): HA 5.040 5.040 4.788 0.252 RESID 109 (E): C 174.410 174.410 175.434 -1.024 RESID 109 (E): CA 54.440 54.440 53.843 0.597 RESID 109 (E): CB 34.760 34.760 32.558 2.202 RESID 109 (E): H 9.100 9.100 7.963 1.137 RESID 110 (T): N 120.760 120.760 119.136 1.624 RESID 110 (T): HA 4.850 4.850 4.676 0.174 RESID 110 (T): C 174.900 174.900 173.421 1.479 RESID 110 (T): CA 61.980 61.980 61.825 0.155 RESID 110 (T): CB 69.520 69.520 69.547 -0.028 RESID 110 (T): H 8.876 8.876 8.758 0.118 RESID 111 (I): N 131.030 131.030 126.332 4.698 RESID 111 (I): HA 5.240 5.240 4.592 0.648 RESID 111 (I): C 174.600 174.600 174.831 -0.231 RESID 111 (I): CA 60.310 60.310 59.150 1.160 RESID 111 (I): CB 41.220 41.220 40.740 0.480 RESID 111 (I): H 9.490 9.490 8.243 1.247 RESID 112 (T): N 122.800 122.800 117.228 5.572 RESID 112 (T): HA 5.960 5.960 5.016 0.944 RESID 112 (T): C 174.370 174.370 173.327 1.043 RESID 112 (T): CA 61.180 61.180 62.225 -1.045 RESID 112 (T): CB 71.250 71.250 70.731 0.519 RESID 112 (T): H 9.490 9.490 8.344 1.146 RESID 113 (F): N 124.980 124.980 124.700 0.280 RESID 113 (F): HA 4.820 4.820 4.706 0.114 RESID 113 (F): C 175.700 175.700 175.865 -0.165 RESID 113 (F): CA 58.800 58.800 57.715 1.085 RESID 113 (F): CB 43.480 43.480 42.882 0.598 RESID 113 (F): H 9.000 9.000 8.495 0.505 RESID 114 (G): N 116.550 116.550 110.951 5.599 RESID 114 (G): C 175.300 175.300 174.687 0.613 RESID 114 (G): CA 46.840 46.840 45.888 0.952 RESID 114 (G): H 8.410 8.410 9.255 -0.845 RESID 115 (G): N 105.640 105.640 106.753 -1.113 RESID 115 (G): C 174.200 174.200 173.935 0.265 RESID 115 (G): CA 44.890 44.890 44.998 -0.108 RESID 115 (G): H 8.560 8.560 8.243 0.317 RESID 116 (V): N 123.600 123.600 121.263 2.337 RESID 116 (V): HA 4.310 4.310 4.296 0.014 RESID 116 (V): C 174.640 174.640 174.695 -0.055 RESID 116 (V): CA 62.250 62.250 60.799 1.451 RESID 116 (V): CB 34.170 34.170 34.431 -0.261 RESID 116 (V): H 8.164 8.164 7.714 0.450 RESID 117 (T): N 123.270 123.270 123.826 -0.556 RESID 117 (T): HA 5.250 5.250 4.481 0.769 RESID 117 (T): C 173.800 173.800 173.494 0.306 RESID 117 (T): CA 61.900 61.900 62.081 -0.181 RESID 117 (T): CB 70.450 70.450 68.662 1.788 RESID 117 (T): H 8.770 8.770 8.552 0.218 RESID 118 (L): N 132.800 132.800 129.206 3.594 RESID 118 (L): HA 4.880 4.880 4.458 0.422 RESID 118 (L): C 175.200 175.200 174.811 0.389 RESID 118 (L): CA 53.570 53.570 53.487 0.083 RESID 118 (L): CB 44.730 44.730 42.586 2.144 RESID 118 (L): H 9.700 9.700 7.910 1.790 RESID 119 (I): N 124.980 124.980 128.184 -3.204 RESID 119 (I): HA 5.240 5.240 4.190 1.050 RESID 119 (I): C 175.900 175.900 175.685 0.215 RESID 119 (I): CA 59.340 59.340 61.284 -1.944 RESID 119 (I): CB 39.550 39.550 37.843 1.707 RESID 119 (I): H 7.800 7.800 8.007 -0.207 RESID 120 (R): N 126.110 126.110 127.451 -1.341 RESID 120 (R): HA 5.040 5.040 4.699 0.341 RESID 120 (R): C 175.300 175.300 174.710 0.590 RESID 120 (R): CA 54.990 54.990 54.296 0.694 RESID 120 (R): CB 34.760 34.760 33.702 1.058 RESID 120 (R): H 9.400 9.400 8.688 0.712 RESID 121 (R): N 126.600 126.600 120.372 6.228 RESID 121 (R): HA 5.350 5.350 4.575 0.775 RESID 121 (R): C 175.020 175.020 174.391 0.629 RESID 121 (R): CA 55.250 55.250 55.402 -0.152 RESID 121 (R): CB 31.830 31.830 32.871 -1.041 RESID 121 (R): H 9.110 9.110 8.002 1.108 RESID 122 (S): N 118.200 118.200 118.768 -0.568 RESID 122 (S): HA 5.730 5.730 5.716 0.014 RESID 122 (S): C 173.010 173.010 173.104 -0.094 RESID 122 (S): CA 58.100 58.100 56.021 2.079 RESID 122 (S): CB 66.850 66.850 65.657 1.193 RESID 122 (S): H 9.290 9.290 9.194 0.096 RESID 123 (K): N 120.480 120.480 123.390 -2.910 RESID 123 (K): HA 5.780 5.780 5.092 0.688 RESID 123 (K): C 175.600 175.600 175.572 0.028 RESID 123 (K): CA 54.130 54.130 54.843 -0.713 RESID 123 (K): CB 36.330 36.330 35.769 0.561 RESID 123 (K): H 8.650 8.650 9.132 -0.482 RESID 124 (R): N 124.980 124.980 125.893 -0.913 RESID 124 (R): HA 3.940 3.940 4.665 -0.725 RESID 124 (R): C 176.500 176.500 175.754 0.746 RESID 124 (R): CA 56.900 56.900 56.672 0.228 RESID 124 (R): CB 30.380 30.380 30.890 -0.510 RESID 124 (R): H 8.200 8.200 8.892 -0.692 N HA C CA CB H RESID 3 (S): -3.421 0.024 -0.013 0.798 1.790 -0.093 RESID 4 (G): -1.656 ----- 0.063 -1.273 ----- 0.659 RESID 5 (T): 5.133 -0.056 -0.050 2.184 -1.023 0.518 RESID 6 (W): 0.892 -0.265 ----- -0.323 0.715 0.835 RESID 7 (Q): ----- 0.182 1.064 0.068 1.044 ----- RESID 8 (V): 2.153 -0.253 ----- 0.890 -0.577 -0.527 RESID 9 (Y): -0.010 0.258 1.291 0.500 -0.171 0.529 RESID 10 (A): -1.006 0.150 -0.850 -0.412 1.483 -0.881 RESID 11 (Q): 0.011 0.748 -0.916 -0.830 3.949 0.183 RESID 12 (E): 3.105 0.119 -0.941 0.082 1.118 0.761 RESID 13 (N): -2.957 0.074 0.663 0.599 0.072 0.224 RESID 14 (Y): -5.790 0.059 0.050 -1.857 -0.030 -0.642 RESID 15 (E): -0.205 -0.451 -0.012 1.356 -0.113 -0.189 RESID 16 (E): -0.306 -0.238 0.348 1.057 -0.685 0.549 RESID 17 (F): 3.922 -0.303 -0.422 2.640 1.470 0.996 RESID 18 (L): -2.253 0.319 0.142 0.465 0.076 0.600 RESID 19 (K): -1.050 -0.057 0.686 -0.130 0.078 0.183 RESID 20 (A): 5.573 -0.153 1.017 1.873 -1.046 0.527 RESID 21 (L): 0.132 -0.610 0.296 1.917 1.228 0.240 RESID 22 (A): -0.533 0.024 0.112 -0.446 -0.763 0.558 RESID 23 (L): -0.445 -0.056 -0.473 2.101 -1.275 -0.492 RESID 24 (P): ----- -0.061 -0.015 0.493 0.380 ----- RESID 25 (E): -1.789 0.030 -0.685 -0.281 0.297 -0.056 RESID 26 (D): -1.437 -0.086 -0.287 0.246 -0.538 0.466 RESID 27 (L): 1.702 0.101 -0.036 0.211 -0.048 -0.187 RESID 28 (I): 0.494 -0.189 -0.712 1.457 -0.427 -0.289 RESID 29 (K): -0.719 -0.151 0.034 0.964 0.156 0.178 RESID 30 (M): -1.373 -0.069 -0.825 -0.409 -0.342 -0.224 RESID 31 (A): -1.759 0.118 ----- -0.794 0.880 -0.039 RESID 32 (R): 6.261 0.099 -0.318 2.408 0.392 0.149 RESID 33 (D): 1.241 0.290 -0.201 -0.113 -0.863 0.709 RESID 34 (I): -2.391 0.077 1.080 -0.657 0.075 -0.007 RESID 35 (K): 2.858 -0.092 -0.650 -0.967 -0.163 0.347 RESID 36 (P): ----- 0.003 ----- 0.968 0.311 ----- RESID 37 (I): ----- 0.736 -0.069 0.454 0.836 ----- RESID 38 (V): -0.809 0.917 0.180 -0.850 2.669 0.731 RESID 39 (E): -0.871 0.880 1.281 -1.952 1.304 1.324 RESID 40 (I): -0.235 -0.045 2.488 2.686 -2.008 0.983 RESID 41 (Q): 1.753 -0.121 0.572 1.089 0.030 0.391 RESID 42 (Q): 5.288 -0.364 -0.257 0.177 -0.899 -0.108 RESID 43 (K): 10.231 0.046 -0.437 -0.993 0.139 0.456 RESID 44 (G): 1.643 ----- 0.011 0.752 ----- 0.519 RESID 45 (D): 5.832 0.016 -0.592 0.755 -1.465 0.667 RESID 46 (D): -1.189 -0.245 0.263 -1.236 -0.811 0.465 RESID 47 (F): 0.497 0.198 1.821 0.791 1.626 0.278 RESID 48 (V): -0.066 -0.149 0.946 1.428 0.805 -0.695 RESID 49 (V): -2.198 0.647 0.514 -0.085 1.804 -0.017 RESID 50 (T): 2.967 0.532 0.112 -0.545 1.506 0.299 RESID 51 (S): -1.055 0.635 0.181 0.063 1.807 0.664 RESID 52 (K): -2.500 0.849 -0.448 -0.088 2.890 1.056 RESID 53 (T): 0.197 0.153 0.455 1.225 -1.103 0.828 RESID 54 (P): ----- -0.165 0.480 2.601 0.501 ----- RESID 55 (R): -6.340 -0.100 -0.236 -0.462 0.319 0.290 RESID 56 (Q): -0.324 0.241 0.284 0.176 0.884 -1.066 RESID 57 (T): -2.243 0.061 -0.584 -0.432 2.476 0.141 RESID 58 (V): 1.358 0.007 -0.444 1.690 1.536 0.649 RESID 59 (T): 7.608 0.508 -0.258 0.302 1.793 0.695 RESID 60 (N): -0.520 0.347 -0.534 0.084 4.272 -0.014 RESID 61 (S): -3.290 -0.171 0.062 0.207 -1.098 0.329 RESID 62 (F): 0.581 0.134 -0.124 -0.504 -0.108 -0.533 RESID 63 (T): 3.785 0.339 1.109 -0.386 1.311 1.093 RESID 64 (L): -1.076 0.529 -0.422 -0.294 0.796 0.267 RESID 65 (G): -4.659 ----- -0.174 0.895 ----- 0.201 RESID 66 (K): 2.187 0.134 1.007 0.054 -1.357 -0.222 RESID 67 (E): 8.726 -0.510 -0.322 3.949 -0.537 0.339 RESID 68 (A): 1.372 0.170 0.466 0.374 0.051 0.210 RESID 69 (D): -1.909 0.199 -1.745 0.340 0.595 -0.302 RESID 70 (I): 4.812 -0.182 1.416 -1.901 -1.510 0.666 RESID 71 (T): 7.065 0.346 0.439 0.124 -0.356 1.140 RESID 72 (T): -3.445 -0.088 1.222 0.509 0.816 0.350 RESID 73 (M): -5.527 -0.188 -0.259 1.085 2.202 1.743 RESID 74 (D): -6.021 0.286 -1.429 -1.425 -2.364 0.992 RESID 75 (G): 0.388 ----- 1.116 1.275 ----- -0.066 RESID 76 (K): 0.296 -0.071 0.093 0.098 -1.596 0.526 RESID 77 (K): -6.054 0.972 0.422 -2.363 0.798 -0.387 RESID 78 (L): -3.662 -0.080 0.452 -0.382 -1.204 0.746 RESID 79 (K): 1.440 0.513 1.498 -0.031 1.696 -0.011 RESID 80 (C): -6.528 -0.016 -1.224 -1.872 16.278 -0.362 RESID 81 (T): 0.166 -0.454 -1.307 1.578 -0.146 0.309 RESID 82 (V): 9.161 0.568 -0.287 -1.446 0.859 1.578 RESID 83 (H): 1.324 0.131 0.639 1.522 0.823 -0.139 RESID 84 (L): -2.123 0.872 0.598 -0.726 1.867 0.392 RESID 85 (A): -0.230 0.118 0.268 -0.683 -0.183 0.447 RESID 86 (N): ----- 0.071 -0.044 0.027 0.309 ----- RESID 87 (G): 1.561 ----- -0.121 0.601 ----- 0.183 RESID 88 (K): -0.445 0.255 0.374 0.766 -0.035 0.061 RESID 89 (L): -1.054 0.476 1.485 0.032 1.879 0.088 RESID 90 (V): -0.835 1.111 1.603 0.286 1.163 0.401 RESID 91 (C): -3.904 0.598 -0.330 -3.230 14.634 0.396 RESID 92 (K): 1.180 -0.012 -1.306 0.130 1.472 1.059 RESID 93 (S): -1.903 -0.079 -0.286 -1.932 1.625 -0.127 RESID 94 (E): 0.483 -0.223 2.022 2.103 -0.414 -0.130 RESID 95 (K): -3.068 0.322 0.662 0.163 1.758 0.578 RESID 96 (F): -3.471 1.324 0.235 -0.249 2.328 -0.327 RESID 97 (S): -2.486 0.518 -0.015 -0.630 1.430 -0.123 RESID 98 (H): -1.430 0.312 1.038 1.348 4.463 0.241 RESID 99 (E): -1.659 0.663 0.371 -0.164 1.809 -0.464 RESID 101 (E): 3.724 0.641 ----- -1.357 2.602 0.355 RESID 102 (V): -1.678 0.465 -0.805 0.063 1.848 0.279 RESID 103 (K): -0.085 0.093 -0.097 0.300 1.229 0.012 RESID 104 (G): 4.378 ----- -0.541 1.293 ----- 0.742 RESID 105 (N): 2.114 0.057 ----- 0.648 -0.272 0.470 RESID 106 (E): 2.093 0.562 ----- 0.248 -1.203 0.595 RESID 107 (M): 1.894 -0.136 ----- -0.716 -0.052 -0.248 RESID 108 (V): 5.509 0.437 ----- 1.272 2.398 0.286 RESID 109 (E): 2.011 0.252 -1.024 0.597 2.202 1.137 RESID 110 (T): 1.624 0.174 1.479 0.155 -0.028 0.118 RESID 111 (I): 4.698 0.648 -0.231 1.160 0.480 1.247 RESID 112 (T): 5.572 0.944 1.043 -1.045 0.519 1.146 RESID 113 (F): 0.280 0.114 -0.165 1.085 0.598 0.505 RESID 114 (G): 5.599 ----- 0.613 0.952 ----- -0.845 RESID 115 (G): -1.113 ----- 0.265 -0.108 ----- 0.317 RESID 116 (V): 2.337 0.014 -0.055 1.451 -0.261 0.450 RESID 117 (T): -0.556 0.769 0.306 -0.181 1.788 0.218 RESID 118 (L): 3.594 0.422 0.389 0.083 2.144 1.790 RESID 119 (I): -3.204 1.050 0.215 -1.944 1.707 -0.207 RESID 120 (R): -1.341 0.341 0.590 0.694 1.058 0.712 RESID 121 (R): 6.228 0.775 0.629 -0.152 -1.041 1.108 RESID 122 (S): -0.568 0.014 -0.094 2.079 1.193 0.096 RESID 123 (K): -2.910 0.688 0.028 -0.713 0.561 -0.482 RESID 124 (R): -0.913 -0.725 0.746 0.228 -0.510 -0.692 DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 115 Average Difference: -0.369 +/- 3.359 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 129 Average Difference: -0.188 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 113 Average Difference: -0.155 +/- 0.752 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 122 Average Difference: -0.242 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 2.479 ppm Count: 114 Average Difference: -0.845 +/- 2.341 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 115 Average Difference: -0.299 +/- 0.544 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.692 -0.232 RESID 2 (F): C 175.900 175.900 176.482 -0.582 RESID 2 (F): CA 61.170 61.170 59.206 1.964 RESID 2 (F): CB 40.690 40.690 40.093 0.597 RESID 3 (S): N 111.380 111.380 115.420 -4.040 RESID 3 (S): HA 4.420 4.420 4.369 0.051 RESID 3 (S): C 174.700 174.700 174.955 -0.255 RESID 3 (S): CA 60.000 60.000 59.949 0.051 RESID 3 (S): CB 64.140 64.140 62.701 1.439 RESID 3 (S): H 7.968 7.968 8.102 -0.135 RESID 4 (G): N 111.480 111.480 113.494 -2.014 RESID 4 (G): C 171.800 171.800 171.182 0.618 RESID 4 (G): CA 44.150 44.150 45.308 -1.158 RESID 4 (G): H 9.080 9.080 8.439 0.641 RESID 5 (T): N 117.770 117.770 113.407 4.363 RESID 5 (T): HA 4.980 4.980 4.987 -0.007 RESID 5 (T): C 173.190 173.190 173.037 0.153 RESID 5 (T): CA 62.930 62.930 60.148 2.782 RESID 5 (T): CB 69.310 69.310 70.590 -1.280 RESID 5 (T): H 8.270 8.270 7.722 0.548 RESID 6 (W): N 127.500 127.500 126.208 1.292 RESID 6 (W): HA 5.130 5.130 5.249 -0.119 RESID 6 (W): CA 55.300 55.300 55.529 -0.229 RESID 6 (W): CB 32.290 32.290 31.402 0.888 RESID 6 (W): H 9.560 9.560 8.657 0.903 RESID 7 (Q): HA 4.970 4.970 4.772 0.198 RESID 7 (Q): C 175.900 175.900 174.543 1.357 RESID 7 (Q): CA 54.720 54.720 54.791 -0.071 RESID 7 (Q): CB 32.400 32.400 31.394 1.006 RESID 8 (V): N 131.400 131.400 128.885 2.515 RESID 8 (V): HA 4.450 4.450 4.870 -0.420 RESID 8 (V): CA 63.500 63.500 61.760 1.740 RESID 8 (V): CB 32.300 32.300 32.591 -0.291 RESID 8 (V): H 8.270 8.270 8.731 -0.461 RESID 9 (Y): N 123.300 123.300 123.072 0.228 RESID 9 (Y): HA 5.140 5.140 4.786 0.354 RESID 9 (Y): C 174.600 174.600 173.438 1.162 RESID 9 (Y): CA 56.600 56.600 56.425 0.175 RESID 9 (Y): CB 40.880 40.880 40.195 0.685 RESID 9 (Y): H 9.570 9.570 9.213 0.357 RESID 10 (A): N 125.800 125.800 126.187 -0.387 RESID 10 (A): HA 4.680 4.680 4.404 0.276 RESID 10 (A): C 175.200 175.200 176.386 -1.186 RESID 10 (A): CA 51.780 51.780 51.850 -0.070 RESID 10 (A): CB 22.070 22.070 21.067 1.003 RESID 10 (A): H 7.330 7.330 8.126 -0.796 RESID 11 (Q): N 118.300 118.300 119.669 -1.369 RESID 11 (Q): HA 5.370 5.370 4.593 0.777 RESID 11 (Q): C 174.700 174.700 175.102 -0.402 RESID 11 (Q): CA 54.460 54.460 55.425 -0.965 RESID 11 (Q): CB 32.870 32.870 28.689 4.181 RESID 11 (Q): H 8.700 8.700 8.531 0.169 RESID 12 (E): N 123.800 123.800 120.435 3.365 RESID 12 (E): HA 4.600 4.600 4.661 -0.061 RESID 12 (E): C 175.700 175.700 176.322 -0.622 RESID 12 (E): CA 55.300 55.300 54.451 0.849 RESID 12 (E): CB 31.760 31.760 30.924 0.836 RESID 12 (E): H 9.130 9.130 8.299 0.831 RESID 13 (N): N 117.550 117.550 120.293 -2.743 RESID 13 (N): HA 4.790 4.790 4.717 0.073 RESID 13 (N): C 175.600 175.600 174.905 0.695 RESID 13 (N): CA 54.100 54.100 53.480 0.620 RESID 13 (N): CB 37.100 37.100 36.878 0.222 RESID 13 (N): H 9.130 9.130 8.844 0.286 RESID 14 (Y): N 118.280 118.280 124.055 -5.775 RESID 14 (Y): HA 4.360 4.360 4.397 -0.037 RESID 14 (Y): C 176.500 176.500 176.464 0.036 RESID 14 (Y): CA 60.590 60.590 62.053 -1.463 RESID 14 (Y): CB 39.450 39.450 39.780 -0.330 RESID 14 (Y): H 7.900 7.900 8.518 -0.618 RESID 15 (E): N 118.600 118.600 119.122 -0.522 RESID 15 (E): HA 3.550 3.550 4.063 -0.513 RESID 15 (E): C 178.500 178.500 178.445 0.055 RESID 15 (E): CA 61.170 61.170 59.807 1.363 RESID 15 (E): CB 28.700 28.700 28.859 -0.159 RESID 15 (E): H 8.960 8.960 9.176 -0.216 RESID 16 (E): N 118.800 118.800 119.471 -0.671 RESID 16 (E): HA 3.880 3.880 4.104 -0.224 RESID 16 (E): C 178.600 178.600 178.476 0.124 RESID 16 (E): CA 60.300 60.300 58.764 1.536 RESID 16 (E): CB 28.600 28.600 29.371 -0.771 RESID 16 (E): H 9.090 9.090 8.554 0.536 RESID 17 (F): N 124.200 124.200 120.317 3.883 RESID 17 (F): HA 3.960 3.960 4.246 -0.286 RESID 17 (F): C 176.400 176.400 176.830 -0.430 RESID 17 (F): CA 62.350 62.350 59.858 2.493 RESID 17 (F): CB 40.380 40.380 38.883 1.497 RESID 17 (F): H 8.410 8.410 7.376 1.034 RESID 18 (L): N 116.400 116.400 118.597 -2.197 RESID 18 (L): HA 3.780 3.780 3.478 0.302 RESID 18 (L): C 178.800 178.800 178.694 0.106 RESID 18 (L): CA 58.240 58.240 57.559 0.681 RESID 18 (L): CB 41.220 41.220 41.083 0.137 RESID 18 (L): H 8.200 8.200 7.688 0.512 RESID 19 (K): N 116.590 116.590 115.753 0.837 RESID 19 (K): HA 4.040 4.040 4.128 -0.088 RESID 19 (K): C 179.800 179.800 178.041 1.759 RESID 19 (K): CA 58.820 58.820 58.271 0.549 RESID 19 (K): CB 32.150 32.150 32.052 0.098 RESID 19 (K): H 7.790 7.790 7.570 0.220 RESID 20 (A): N 126.110 126.110 120.375 5.735 RESID 20 (A): HA 4.160 4.160 4.298 -0.138 RESID 20 (A): C 178.600 178.600 178.038 0.562 RESID 20 (A): CA 55.300 55.300 53.596 1.704 RESID 20 (A): CB 17.700 17.700 19.041 -1.341 RESID 20 (A): H 7.990 7.990 7.360 0.630 RESID 21 (L): N 117.110 117.110 117.216 -0.106 RESID 21 (L): HA 3.688 3.688 4.287 -0.599 RESID 21 (L): C 176.100 176.100 176.093 0.007 RESID 21 (L): CA 55.400 55.400 53.899 1.501 RESID 21 (L): CB 42.700 42.700 41.755 0.945 RESID 21 (L): H 7.380 7.380 7.013 0.367 RESID 22 (A): N 118.800 118.800 118.734 0.066 RESID 22 (A): HA 3.985 3.985 3.976 0.009 RESID 22 (A): C 177.000 177.000 176.851 0.149 RESID 22 (A): CA 52.370 52.370 52.550 -0.180 RESID 22 (A): CB 15.960 15.960 16.765 -0.805 RESID 22 (A): H 7.920 7.920 7.167 0.753 RESID 23 (L): N 118.470 118.470 119.603 -1.133 RESID 23 (L): HA 4.425 4.425 4.449 -0.024 RESID 23 (L): C 174.500 174.500 174.748 -0.248 RESID 23 (L): CA 54.130 54.130 52.515 1.615 RESID 23 (L): CB 41.220 41.220 42.400 -1.180 RESID 23 (L): H 6.950 6.950 7.464 -0.514 RESID 24 (P): HA 4.475 4.475 4.532 -0.057 RESID 24 (P): C 177.500 177.500 177.594 -0.094 RESID 24 (P): CA 62.940 62.940 62.678 0.262 RESID 24 (P): CB 32.600 32.600 32.327 0.273 RESID 25 (E): N 122.500 122.500 124.172 -1.672 RESID 25 (E): HA 3.860 3.860 3.837 0.023 RESID 25 (E): C 177.900 177.900 178.547 -0.647 RESID 25 (E): CA 60.100 60.100 60.357 -0.257 RESID 25 (E): CB 29.690 29.690 29.380 0.310 RESID 25 (E): H 8.840 8.840 8.908 -0.068 RESID 26 (D): N 117.110 117.110 117.853 -0.743 RESID 26 (D): HA 4.360 4.360 4.426 -0.066 RESID 26 (D): C 177.900 177.900 178.157 -0.257 RESID 26 (D): CA 57.080 57.080 56.865 0.215 RESID 26 (D): CB 40.040 40.040 40.587 -0.547 RESID 26 (D): H 8.920 8.920 8.452 0.468 RESID 27 (L): N 121.990 121.990 120.784 1.206 RESID 27 (L): HA 4.270 4.270 4.122 0.148 RESID 27 (L): C 178.070 178.070 178.347 -0.277 RESID 27 (L): CA 57.650 57.650 57.552 0.098 RESID 27 (L): CB 42.230 42.230 42.236 -0.006 RESID 27 (L): H 7.220 7.220 7.424 -0.204 RESID 28 (I): N 120.350 120.350 119.699 0.651 RESID 28 (I): HA 3.317 3.317 3.501 -0.184 RESID 28 (I): C 177.400 177.400 177.948 -0.548 RESID 28 (I): CA 67.040 67.040 65.592 1.448 RESID 28 (I): CB 37.110 37.110 37.475 -0.365 RESID 28 (I): H 7.900 7.900 8.226 -0.326 RESID 29 (K): N 117.110 117.110 117.887 -0.777 RESID 29 (K): HA 3.947 3.947 4.024 -0.077 RESID 29 (K): C 178.900 178.900 178.134 0.766 RESID 29 (K): CA 60.000 60.000 59.465 0.535 RESID 29 (K): CB 32.390 32.390 32.294 0.096 RESID 29 (K): H 7.850 7.850 7.767 0.083 RESID 30 (M): N 117.110 117.110 116.378 0.732 RESID 30 (M): HA 4.320 4.320 4.529 -0.209 RESID 30 (M): C 177.500 177.500 178.286 -0.786 RESID 30 (M): CA 57.650 57.650 55.909 1.741 RESID 30 (M): CB 32.970 32.970 32.424 0.546 RESID 30 (M): H 7.450 7.450 7.521 -0.071 RESID 31 (A): N 120.480 120.480 122.920 -2.440 RESID 31 (A): HA 4.270 4.270 4.179 0.091 RESID 31 (A): CA 53.545 53.545 54.582 -1.037 RESID 31 (A): CB 19.290 19.290 18.417 0.873 RESID 31 (A): H 8.420 8.420 8.265 0.155 RESID 32 (R): N 122.170 122.170 115.748 6.422 RESID 32 (R): HA 4.109 4.109 4.041 0.068 RESID 32 (R): C 176.500 176.500 177.194 -0.694 RESID 32 (R): CA 61.170 61.170 58.725 2.445 RESID 32 (R): CB 30.600 30.600 30.259 0.341 RESID 32 (R): H 7.770 7.770 7.744 0.026 RESID 33 (D): N 116.550 116.550 115.874 0.676 RESID 33 (D): HA 4.920 4.920 4.630 0.290 RESID 33 (D): C 175.900 175.900 175.190 0.710 RESID 33 (D): CA 54.130 54.130 54.072 0.058 RESID 33 (D): CB 41.760 41.760 42.549 -0.789 RESID 33 (D): H 8.330 8.330 7.768 0.562 RESID 34 (I): N 120.060 120.060 120.702 -0.642 RESID 34 (I): HA 4.120 4.120 4.104 0.016 RESID 34 (I): C 176.100 176.100 175.245 0.855 RESID 34 (I): CA 61.170 61.170 61.877 -0.707 RESID 34 (I): CB 37.860 37.860 38.517 -0.656 RESID 34 (I): H 7.240 7.240 7.124 0.116 RESID 35 (K): N 131.170 131.170 128.107 3.063 RESID 35 (K): HA 4.700 4.700 4.841 -0.141 RESID 35 (K): C 173.700 173.700 174.505 -0.805 RESID 35 (K): CA 52.970 52.970 54.096 -1.126 RESID 35 (K): CB 32.750 32.750 33.029 -0.279 RESID 35 (K): H 8.980 8.980 8.641 0.339 RESID 36 (P): HA 4.510 4.510 4.459 0.051 RESID 36 (P): CA 63.523 63.523 62.976 0.547 RESID 36 (P): CB 32.840 32.840 32.896 -0.056 RESID 37 (I): HA 4.920 4.920 4.303 0.617 RESID 37 (I): C 175.500 175.500 175.250 0.250 RESID 37 (I): CA 60.588 60.588 59.859 0.729 RESID 37 (I): CB 40.630 40.630 39.679 0.951 RESID 38 (V): N 129.000 129.000 128.800 0.200 RESID 38 (V): HA 5.120 5.120 4.336 0.784 RESID 38 (V): C 175.100 175.100 174.926 0.174 RESID 38 (V): CA 61.176 61.176 60.957 0.219 RESID 38 (V): CB 34.850 34.850 31.672 3.178 RESID 38 (V): H 9.540 9.540 8.982 0.557 RESID 39 (E): N 128.350 128.350 129.050 -0.700 RESID 39 (E): HA 5.440 5.440 4.630 0.810 RESID 39 (E): C 176.000 176.000 174.727 1.273 RESID 39 (E): CA 54.720 54.720 56.645 -1.925 RESID 39 (E): CB 32.410 32.410 30.985 1.425 RESID 39 (E): H 9.590 9.590 8.294 1.296 RESID 40 (I): N 126.110 126.110 125.977 0.133 RESID 40 (I): HA 5.050 5.050 5.004 0.046 RESID 40 (I): C 175.800 175.800 173.184 2.616 RESID 40 (I): CA 61.330 61.330 58.778 2.552 RESID 40 (I): CB 40.160 40.160 42.265 -2.105 RESID 40 (I): H 9.630 9.630 8.636 0.994 RESID 41 (Q): N 128.360 128.360 126.716 1.644 RESID 41 (Q): HA 4.720 4.720 5.057 -0.337 RESID 41 (Q): C 173.900 173.900 174.232 -0.332 RESID 41 (Q): CA 54.940 54.940 53.474 1.466 RESID 41 (Q): CB 31.820 31.820 32.205 -0.385 RESID 41 (Q): H 9.270 9.270 8.401 0.869 RESID 42 (Q): N 126.110 126.110 123.253 2.857 RESID 42 (Q): HA 4.380 4.380 4.287 0.093 RESID 42 (Q): C 174.700 174.700 175.395 -0.695 RESID 42 (Q): CA 54.150 54.150 53.474 0.676 RESID 42 (Q): CB 30.000 30.000 31.420 -1.420 RESID 42 (Q): H 8.250 8.250 8.693 -0.443 RESID 43 (K): N 130.610 130.610 120.760 9.850 RESID 43 (K): HA 4.460 4.460 4.393 0.067 RESID 43 (K): C 176.030 176.030 175.694 0.336 RESID 43 (K): CA 55.306 55.306 55.922 -0.616 RESID 43 (K): CB 33.270 33.270 33.466 -0.196 RESID 43 (K): H 8.820 8.820 8.272 0.548 RESID 44 (G): N 117.110 117.110 113.489 3.621 RESID 44 (G): C 174.300 174.300 174.180 0.120 RESID 44 (G): CA 47.480 47.480 46.865 0.615 RESID 44 (G): H 8.940 8.940 8.657 0.283 RESID 45 (D): N 127.799 127.799 123.865 3.934 RESID 45 (D): HA 4.870 4.870 4.963 -0.093 RESID 45 (D): C 174.700 174.700 175.725 -1.025 RESID 45 (D): CA 54.719 54.719 54.079 0.640 RESID 45 (D): CB 41.270 41.270 42.358 -1.089 RESID 45 (D): H 8.870 8.870 8.269 0.601 RESID 46 (D): N 120.480 120.480 121.731 -1.251 RESID 46 (D): HA 5.230 5.230 5.399 -0.169 RESID 46 (D): C 175.070 175.070 174.878 0.192 RESID 46 (D): CA 54.132 54.132 55.608 -1.476 RESID 46 (D): CB 41.570 41.570 42.114 -0.544 RESID 46 (D): H 8.060 8.060 7.605 0.455 RESID 47 (F): N 122.730 122.730 122.785 -0.055 RESID 47 (F): HA 5.090 5.090 4.838 0.252 RESID 47 (F): C 176.400 176.400 174.633 1.767 RESID 47 (F): CA 56.420 56.420 55.358 1.062 RESID 47 (F): CB 44.150 44.150 42.442 1.708 RESID 47 (F): H 9.296 9.296 9.139 0.157 RESID 48 (V): N 121.690 121.690 121.791 -0.101 RESID 48 (V): HA 4.500 4.500 4.488 0.012 RESID 48 (V): C 175.700 175.700 174.742 0.958 RESID 48 (V): CA 62.930 62.930 61.414 1.516 RESID 48 (V): CB 34.670 34.670 32.781 1.889 RESID 48 (V): H 8.520 8.520 8.894 -0.374 RESID 49 (V): N 127.200 127.200 129.069 -1.869 RESID 49 (V): HA 5.250 5.250 4.497 0.753 RESID 49 (V): C 175.700 175.700 175.137 0.563 RESID 49 (V): CA 61.180 61.180 61.790 -0.610 RESID 49 (V): CB 34.660 34.660 33.206 1.454 RESID 49 (V): H 9.330 9.330 9.292 0.038 RESID 50 (T): N 128.500 128.500 125.766 2.734 RESID 50 (T): HA 5.430 5.430 4.933 0.497 RESID 50 (T): C 173.810 173.810 173.486 0.324 RESID 50 (T): CA 61.530 61.530 61.614 -0.084 RESID 50 (T): CB 70.760 70.760 69.570 1.190 RESID 50 (T): H 9.730 9.730 9.375 0.355 RESID 51 (S): N 122.730 122.730 123.851 -1.121 RESID 51 (S): HA 5.430 5.430 4.826 0.604 RESID 51 (S): C 173.800 173.800 173.712 0.088 RESID 51 (S): CA 57.060 57.060 57.215 -0.155 RESID 51 (S): CB 64.550 64.550 63.334 1.216 RESID 51 (S): H 9.190 9.190 8.284 0.906 RESID 52 (K): N 125.550 125.550 128.405 -2.855 RESID 52 (K): HA 5.310 5.310 4.592 0.718 RESID 52 (K): C 175.900 175.900 176.144 -0.244 RESID 52 (K): CA 56.120 56.120 55.816 0.303 RESID 52 (K): CB 36.130 36.130 33.809 2.321 RESID 52 (K): H 9.490 9.490 8.637 0.853 RESID 53 (T): N 115.980 115.980 116.652 -0.672 RESID 53 (T): HA 5.024 5.024 5.000 0.024 RESID 53 (T): C 173.400 173.400 174.863 -1.463 RESID 53 (T): CA 59.140 59.140 58.205 0.935 RESID 53 (T): CB 69.300 69.300 70.434 -1.135 RESID 53 (T): H 8.760 8.760 8.840 -0.080 RESID 54 (P): HA 4.350 4.350 4.419 -0.069 RESID 54 (P): C 177.200 177.200 177.215 -0.015 RESID 54 (P): CA 66.458 66.458 64.537 1.921 RESID 54 (P): CB 32.400 32.400 31.981 0.419 RESID 55 (R): N 111.480 111.480 116.247 -4.767 RESID 55 (R): HA 4.510 4.510 4.607 -0.097 RESID 55 (R): C 175.800 175.800 174.646 1.154 RESID 55 (R): CA 55.893 55.893 56.086 -0.193 RESID 55 (R): CB 32.520 32.520 31.673 0.847 RESID 55 (R): H 8.010 8.010 7.945 0.065 RESID 56 (Q): N 118.230 118.230 118.841 -0.611 RESID 56 (Q): HA 4.830 4.830 4.492 0.338 RESID 56 (Q): C 174.200 174.200 173.451 0.749 RESID 56 (Q): CA 55.610 55.610 56.129 -0.519 RESID 56 (Q): CB 32.880 32.880 32.083 0.797 RESID 56 (Q): H 7.530 7.530 7.714 -0.184 RESID 57 (T): N 120.480 120.480 120.452 0.028 RESID 57 (T): HA 5.330 5.330 5.213 0.117 RESID 57 (T): C 174.000 174.000 173.856 0.144 RESID 57 (T): CA 61.760 61.760 61.725 0.035 RESID 57 (T): CB 71.500 71.500 69.748 1.752 RESID 57 (T): H 8.610 8.610 8.398 0.212 RESID 58 (V): N 125.200 125.200 122.417 2.783 RESID 58 (V): HA 4.540 4.540 4.640 -0.100 RESID 58 (V): C 174.400 174.400 174.399 0.001 RESID 58 (V): CA 61.170 61.170 59.330 1.840 RESID 58 (V): CB 35.560 35.560 33.781 1.779 RESID 58 (V): H 8.830 8.830 8.448 0.382 RESID 59 (T): N 125.500 125.500 117.571 7.929 RESID 59 (T): HA 5.260 5.260 4.911 0.349 RESID 59 (T): C 173.400 173.400 173.534 -0.134 RESID 59 (T): CA 61.980 61.980 61.337 0.644 RESID 59 (T): CB 71.150 71.150 70.690 0.460 RESID 59 (T): H 8.870 8.870 8.184 0.686 RESID 60 (N): N 124.700 124.700 126.594 -1.894 RESID 60 (N): HA 5.270 5.270 5.084 0.186 RESID 60 (N): C 173.300 173.300 173.884 -0.584 RESID 60 (N): CA 53.000 53.000 52.289 0.711 RESID 60 (N): CB 44.700 44.700 41.010 3.690 RESID 60 (N): H 9.180 9.180 9.198 -0.018 RESID 61 (S): N 115.980 115.980 118.477 -2.497 RESID 61 (S): HA 5.430 5.430 5.453 -0.023 RESID 61 (S): C 173.300 173.300 173.431 -0.131 RESID 61 (S): CA 57.060 57.060 56.538 0.522 RESID 61 (S): CB 65.590 65.590 66.093 -0.503 RESID 61 (S): H 8.840 8.840 8.718 0.122 RESID 62 (F): N 117.670 117.670 117.465 0.205 RESID 62 (F): HA 5.020 5.020 4.897 0.123 RESID 62 (F): C 173.100 173.100 172.839 0.261 RESID 62 (F): CA 56.590 56.590 56.766 -0.176 RESID 62 (F): CB 40.030 40.030 40.170 -0.140 RESID 62 (F): H 8.235 8.235 8.776 -0.541 RESID 63 (T): N 119.920 119.920 115.631 4.289 RESID 63 (T): HA 5.500 5.500 5.121 0.379 RESID 63 (T): C 175.600 175.600 174.582 1.018 RESID 63 (T): CA 61.170 61.170 61.099 0.071 RESID 63 (T): CB 72.320 72.320 70.775 1.545 RESID 63 (T): H 9.650 9.650 8.806 0.844 RESID 64 (L): N 126.300 126.300 127.558 -1.258 RESID 64 (L): HA 4.430 4.430 3.831 0.599 RESID 64 (L): C 178.000 178.000 178.410 -0.410 RESID 64 (L): CA 56.100 56.100 56.354 -0.254 RESID 64 (L): CB 41.330 41.330 40.760 0.570 RESID 64 (L): H 9.280 9.280 8.875 0.405 RESID 65 (G): N 107.520 107.520 112.407 -4.887 RESID 65 (G): C 173.800 173.800 173.576 0.224 RESID 65 (G): CA 45.780 45.780 45.048 0.732 RESID 65 (G): H 9.110 9.110 8.950 0.160 RESID 66 (K): N 121.600 121.600 120.844 0.756 RESID 66 (K): HA 4.780 4.780 4.565 0.215 RESID 66 (K): C 175.600 175.600 174.742 0.858 RESID 66 (K): CA 54.100 54.100 54.716 -0.616 RESID 66 (K): CB 34.620 34.620 35.240 -0.620 RESID 66 (K): H 7.910 7.910 7.871 0.039 RESID 67 (E): N 129.400 129.400 123.450 5.950 RESID 67 (E): HA 4.070 4.070 4.293 -0.223 RESID 67 (E): C 175.030 175.030 175.574 -0.544 RESID 67 (E): CA 59.220 59.220 55.794 3.426 RESID 67 (E): CB 30.400 30.400 30.303 0.097 RESID 67 (E): H 8.940 8.940 8.669 0.271 RESID 68 (A): N 130.940 130.940 130.050 0.890 RESID 68 (A): HA 4.900 4.900 4.727 0.173 RESID 68 (A): C 176.000 176.000 175.469 0.531 RESID 68 (A): CA 51.000 51.000 50.817 0.183 RESID 68 (A): CB 22.440 22.440 21.847 0.593 RESID 68 (A): H 8.660 8.660 8.041 0.619 RESID 69 (D): N 120.500 120.500 121.705 -1.205 RESID 69 (D): HA 5.000 5.000 4.639 0.361 RESID 69 (D): C 174.400 174.400 176.348 -1.948 RESID 69 (D): CA 54.670 54.670 54.367 0.303 RESID 69 (D): CB 41.930 41.930 41.040 0.890 RESID 69 (D): H 8.330 8.330 8.570 -0.240 RESID 70 (I): N 125.540 125.540 123.373 2.167 RESID 70 (I): HA 4.510 4.510 4.620 -0.110 RESID 70 (I): C 175.300 175.300 174.344 0.956 RESID 70 (I): CA 57.690 57.690 59.448 -1.758 RESID 70 (I): CB 40.040 40.040 41.455 -1.415 RESID 70 (I): H 8.850 8.850 8.156 0.694 RESID 71 (T): N 123.860 123.860 116.806 7.054 RESID 71 (T): HA 5.240 5.240 4.764 0.476 RESID 71 (T): C 174.600 174.600 173.928 0.672 RESID 71 (T): CA 61.610 61.610 61.179 0.431 RESID 71 (T): CB 70.370 70.370 71.005 -0.635 RESID 71 (T): H 9.460 9.460 8.871 0.589 RESID 72 (T): N 115.980 115.980 118.583 -2.603 RESID 72 (T): HA 4.550 4.550 4.527 0.023 RESID 72 (T): C 177.300 177.300 176.937 0.363 RESID 72 (T): CA 60.550 60.550 60.343 0.207 RESID 72 (T): CB 70.710 70.710 70.324 0.386 RESID 72 (T): H 8.700 8.700 8.176 0.524 RESID 73 (M): N 119.830 119.830 120.114 -0.284 RESID 73 (M): HA 4.110 4.110 4.614 -0.504 RESID 73 (M): C 176.200 176.200 175.448 0.752 RESID 73 (M): CA 58.900 58.900 57.509 1.391 RESID 73 (M): CB 34.760 34.760 32.133 2.627 RESID 73 (M): H 10.360 10.360 8.588 1.772 RESID 74 (D): N 112.220 112.220 120.515 -8.295 RESID 74 (D): HA 4.800 4.800 4.586 0.214 RESID 74 (D): C 175.600 175.600 177.107 -1.507 RESID 74 (D): CA 52.630 52.630 54.858 -2.228 RESID 74 (D): CB 38.870 38.870 40.978 -2.108 RESID 74 (D): H 8.680 8.680 7.758 0.922 RESID 75 (G): N 108.040 108.040 106.499 1.541 RESID 75 (G): C 175.000 175.000 173.850 1.150 RESID 75 (G): CA 46.400 46.400 45.011 1.389 RESID 75 (G): H 7.600 7.600 7.556 0.044 RESID 76 (K): N 120.500 120.500 120.245 0.255 RESID 76 (K): HA 4.440 4.440 4.542 -0.102 RESID 76 (K): C 175.400 175.400 175.773 -0.373 RESID 76 (K): CA 55.240 55.240 54.603 0.637 RESID 76 (K): CB 33.500 33.500 34.217 -0.717 RESID 76 (K): H 8.260 8.260 7.796 0.464 RESID 77 (K): N 119.300 119.300 124.399 -5.099 RESID 77 (K): HA 5.370 5.370 4.478 0.892 RESID 77 (K): C 176.100 176.100 176.085 0.015 RESID 77 (K): CA 54.360 54.360 55.662 -1.302 RESID 77 (K): CB 32.840 32.840 31.900 0.940 RESID 77 (K): H 8.130 8.130 8.567 -0.437 RESID 78 (L): N 123.860 123.860 125.801 -1.941 RESID 78 (L): HA 4.910 4.910 4.801 0.109 RESID 78 (L): C 175.600 175.600 175.000 0.600 RESID 78 (L): CA 53.170 53.170 53.998 -0.828 RESID 78 (L): CB 45.780 45.780 46.253 -0.473 RESID 78 (L): H 9.028 9.028 7.909 1.119 RESID 79 (K): N 119.280 119.280 121.061 -1.781 RESID 79 (K): HA 5.615 5.615 4.836 0.779 RESID 79 (K): C 176.600 176.600 175.599 1.001 RESID 79 (K): CA 55.000 55.000 55.503 -0.503 RESID 79 (K): CB 36.850 36.850 33.578 3.272 RESID 79 (K): H 8.240 8.240 8.225 0.015 RESID 80 (C): N 115.980 115.980 126.600 -10.620 RESID 80 (C): HA 4.700 4.700 4.697 0.003 RESID 80 (C): C 173.500 173.500 175.434 -1.934 RESID 80 (C): CA 56.500 56.500 58.128 -1.628 RESID 80 (C): CB 45.700 45.700 26.444 19.256 RESID 80 (C): H 8.306 8.306 8.555 -0.249 RESID 81 (T): N 122.000 122.000 127.124 -5.124 RESID 81 (T): HA 4.303 4.303 4.226 0.077 RESID 81 (T): C 173.100 173.100 173.783 -0.683 RESID 81 (T): CA 62.460 62.460 62.182 0.278 RESID 81 (T): CB 68.200 68.200 68.136 0.064 RESID 81 (T): H 8.840 8.840 8.552 0.288 RESID 82 (V): N 132.160 132.160 126.476 5.684 RESID 82 (V): HA 4.449 4.449 4.645 -0.196 RESID 82 (V): C 175.100 175.100 175.286 -0.186 RESID 82 (V): CA 61.760 61.760 61.938 -0.178 RESID 82 (V): CB 31.200 31.200 32.140 -0.940 RESID 82 (V): H 9.520 9.520 7.848 1.672 RESID 83 (H): N 123.860 123.860 120.792 3.068 RESID 83 (H): HA 5.009 5.009 4.819 0.190 RESID 83 (H): C 173.500 173.500 172.533 0.967 RESID 83 (H): CA 55.300 55.300 54.460 0.840 RESID 83 (H): CB 33.400 33.400 32.480 0.920 RESID 83 (H): H 8.740 8.740 8.939 -0.199 RESID 84 (L): N 121.600 121.600 124.618 -3.018 RESID 84 (L): HA 5.420 5.420 4.920 0.500 RESID 84 (L): C 176.500 176.500 175.686 0.814 RESID 84 (L): CA 53.790 53.790 53.983 -0.193 RESID 84 (L): CB 44.740 44.740 43.119 1.621 RESID 84 (L): H 8.850 8.850 8.461 0.389 RESID 85 (A): N 128.800 128.800 131.010 -2.210 RESID 85 (A): HA 4.750 4.750 4.712 0.038 RESID 85 (A): C 177.000 177.000 176.625 0.375 RESID 85 (A): CA 51.480 51.480 51.242 0.238 RESID 85 (A): CB 20.910 20.910 20.875 0.035 RESID 85 (A): H 9.230 9.230 9.114 0.116 RESID 86 (N): HA 4.430 4.430 4.407 0.023 RESID 86 (N): C 175.400 175.400 175.327 0.073 RESID 86 (N): CA 54.140 54.140 53.860 0.280 RESID 86 (N): CB 37.550 37.550 36.959 0.591 RESID 87 (G): N 103.430 103.430 103.051 0.379 RESID 87 (G): C 173.800 173.800 173.652 0.148 RESID 87 (G): CA 45.670 45.670 45.194 0.476 RESID 87 (G): H 8.620 8.620 8.486 0.134 RESID 88 (K): N 120.490 120.490 121.152 -0.662 RESID 88 (K): HA 5.120 5.120 4.754 0.366 RESID 88 (K): C 175.500 175.500 174.816 0.684 RESID 88 (K): CA 55.140 55.140 54.900 0.240 RESID 88 (K): CB 34.610 34.610 34.345 0.265 RESID 88 (K): H 7.880 7.880 7.742 0.138 RESID 89 (L): N 124.420 124.420 125.947 -1.527 RESID 89 (L): HA 4.730 4.730 4.450 0.280 RESID 89 (L): C 176.700 176.700 175.374 1.326 RESID 89 (L): CA 54.500 54.500 53.755 0.745 RESID 89 (L): CB 44.150 44.150 42.041 2.109 RESID 89 (L): H 8.780 8.780 8.611 0.169 RESID 90 (V): N 122.500 122.500 123.977 -1.477 RESID 90 (V): HA 5.420 5.420 4.422 0.998 RESID 90 (V): C 175.200 175.200 173.581 1.619 RESID 90 (V): CA 60.350 60.350 59.852 0.498 RESID 90 (V): CB 35.930 35.930 34.792 1.138 RESID 90 (V): H 9.050 9.050 8.562 0.488 RESID 91 (C): N 123.100 123.100 126.330 -3.230 RESID 91 (C): HA 5.370 5.370 5.156 0.214 RESID 91 (C): C 172.700 172.700 173.587 -0.887 RESID 91 (C): CA 55.230 55.230 57.434 -2.204 RESID 91 (C): CB 42.970 42.970 27.871 15.099 RESID 91 (C): H 8.820 8.820 8.707 0.113 RESID 92 (K): N 128.900 128.900 128.920 -0.020 RESID 92 (K): HA 5.000 5.000 4.580 0.420 RESID 92 (K): C 174.270 174.270 175.285 -1.015 RESID 92 (K): CA 55.360 55.360 55.599 -0.239 RESID 92 (K): CB 35.960 35.960 34.569 1.391 RESID 92 (K): H 9.450 9.450 8.534 0.916 RESID 93 (S): N 119.300 119.300 120.612 -1.312 RESID 93 (S): HA 4.710 4.710 4.839 -0.129 RESID 93 (S): C 174.200 174.200 174.524 -0.324 RESID 93 (S): CA 55.430 55.430 56.364 -0.934 RESID 93 (S): CB 66.460 66.460 65.422 1.038 RESID 93 (S): H 8.620 8.620 8.872 -0.252 RESID 94 (E): N 119.900 119.900 119.522 0.378 RESID 94 (E): HA 4.090 4.090 4.387 -0.297 RESID 94 (E): C 177.600 177.600 175.728 1.872 RESID 94 (E): CA 59.440 59.440 57.072 2.368 RESID 94 (E): CB 29.360 29.360 29.189 0.171 RESID 94 (E): H 8.670 8.670 8.514 0.156 RESID 95 (K): N 113.500 113.500 117.074 -3.574 RESID 95 (K): HA 4.430 4.430 4.012 0.418 RESID 95 (K): C 175.980 175.980 174.467 1.513 RESID 95 (K): CA 56.180 56.180 56.443 -0.263 RESID 95 (K): CB 35.220 35.220 33.144 2.076 RESID 95 (K): H 8.300 8.300 7.601 0.699 RESID 96 (F): N 113.270 113.270 115.474 -2.204 RESID 96 (F): HA 5.860 5.860 4.732 1.128 RESID 96 (F): C 173.900 173.900 174.180 -0.280 RESID 96 (F): CA 55.890 55.890 55.487 0.403 RESID 96 (F): CB 43.560 43.560 40.590 2.970 RESID 96 (F): H 7.000 7.000 7.175 -0.175 RESID 97 (S): N 112.050 112.050 113.724 -1.674 RESID 97 (S): HA 5.220 5.220 4.733 0.487 RESID 97 (S): C 172.560 172.560 172.402 0.158 RESID 97 (S): CA 57.870 57.870 58.221 -0.351 RESID 97 (S): CB 65.990 65.990 64.697 1.293 RESID 97 (S): H 8.790 8.790 8.742 0.048 RESID 98 (H): N 126.300 126.300 125.971 0.329 RESID 98 (H): HA 5.190 5.190 5.204 -0.014 RESID 98 (H): C 174.500 174.500 173.315 1.185 RESID 98 (H): CA 56.260 56.260 54.535 1.725 RESID 98 (H): CB 36.270 36.270 32.954 3.316 RESID 98 (H): H 9.190 9.190 8.773 0.417 RESID 99 (E): N 126.670 126.670 128.058 -1.388 RESID 99 (E): HA 5.390 5.390 4.832 0.558 RESID 99 (E): C 175.400 175.400 174.612 0.788 RESID 99 (E): CA 55.000 55.000 55.331 -0.331 RESID 99 (E): CB 34.000 34.000 32.573 1.427 RESID 99 (E): H 8.350 8.350 8.990 -0.640 RESID 101 (E): N 125.500 125.500 123.121 2.379 RESID 101 (E): HA 5.160 5.160 4.653 0.507 RESID 101 (E): CA 54.090 54.090 55.234 -1.144 RESID 101 (E): CB 34.800 34.800 33.173 1.627 RESID 101 (E): H 8.900 8.900 8.601 0.299 RESID 102 (V): N 124.420 124.420 126.620 -2.200 RESID 102 (V): HA 4.630 4.630 4.179 0.451 RESID 102 (V): C 175.200 175.200 175.668 -0.468 RESID 102 (V): CA 61.380 61.380 61.982 -0.602 RESID 102 (V): CB 34.100 34.100 32.249 1.851 RESID 102 (V): H 8.790 8.790 8.601 0.189 RESID 103 (K): N 129.480 129.480 129.626 -0.146 RESID 103 (K): HA 4.570 4.570 4.577 -0.007 RESID 103 (K): C 176.500 176.500 176.802 -0.302 RESID 103 (K): CA 55.340 55.340 55.069 0.271 RESID 103 (K): CB 33.760 33.760 32.852 0.908 RESID 103 (K): H 8.950 8.950 9.016 -0.066 RESID 104 (G): N 116.700 116.700 116.884 -0.184 RESID 104 (G): C 174.500 174.500 174.644 -0.144 RESID 104 (G): CA 47.680 47.680 47.126 0.554 RESID 104 (G): H 9.140 9.140 8.813 0.327 RESID 105 (N): N 125.540 125.540 122.535 3.005 RESID 105 (N): HA 5.000 5.000 4.908 0.092 RESID 105 (N): CA 53.130 53.130 52.399 0.731 RESID 105 (N): CB 39.060 39.060 39.338 -0.278 RESID 105 (N): H 9.030 9.030 8.510 0.520 RESID 106 (E): N 120.480 120.480 119.806 0.674 RESID 106 (E): HA 5.550 5.550 5.137 0.413 RESID 106 (E): CA 55.550 55.550 55.505 0.045 RESID 106 (E): CB 33.160 33.160 34.247 -1.087 RESID 106 (E): H 8.100 8.100 7.875 0.225 RESID 107 (M): N 124.080 124.080 124.487 -0.407 RESID 107 (M): HA 5.120 5.120 5.316 -0.196 RESID 107 (M): CA 53.700 53.700 53.847 -0.147 RESID 107 (M): CB 36.800 36.800 35.706 1.095 RESID 107 (M): H 8.930 8.930 9.103 -0.173 RESID 108 (V): N 126.820 126.820 122.336 4.484 RESID 108 (V): HA 5.250 5.250 4.648 0.602 RESID 108 (V): CA 61.340 61.340 60.274 1.066 RESID 108 (V): CB 34.900 34.900 32.954 1.946 RESID 108 (V): H 9.017 9.017 9.012 0.005 RESID 109 (E): N 128.300 128.300 125.736 2.564 RESID 109 (E): HA 5.040 5.040 5.109 -0.069 RESID 109 (E): C 174.410 174.410 175.151 -0.741 RESID 109 (E): CA 54.440 54.440 54.286 0.154 RESID 109 (E): CB 34.760 34.760 34.285 0.475 RESID 109 (E): H 9.100 9.100 8.623 0.477 RESID 110 (T): N 120.760 120.760 118.767 1.993 RESID 110 (T): HA 4.850 4.850 4.633 0.217 RESID 110 (T): C 174.900 174.900 173.046 1.854 RESID 110 (T): CA 61.980 61.980 62.149 -0.169 RESID 110 (T): CB 69.520 69.520 70.039 -0.519 RESID 110 (T): H 8.876 8.876 8.892 -0.016 RESID 111 (I): N 131.030 131.030 127.042 3.988 RESID 111 (I): HA 5.240 5.240 4.416 0.824 RESID 111 (I): C 174.600 174.600 174.547 0.053 RESID 111 (I): CA 60.310 60.310 59.314 0.996 RESID 111 (I): CB 41.220 41.220 40.660 0.560 RESID 111 (I): H 9.490 9.490 8.104 1.386 RESID 112 (T): N 122.800 122.800 119.338 3.462 RESID 112 (T): HA 5.960 5.960 5.016 0.944 RESID 112 (T): C 174.370 174.370 173.334 1.036 RESID 112 (T): CA 61.180 61.180 61.899 -0.719 RESID 112 (T): CB 71.250 71.250 70.139 1.111 RESID 112 (T): H 9.490 9.490 8.163 1.327 RESID 113 (F): N 124.980 124.980 125.406 -0.426 RESID 113 (F): HA 4.820 4.820 4.736 0.084 RESID 113 (F): C 175.700 175.700 175.841 -0.141 RESID 113 (F): CA 58.800 58.800 57.798 1.002 RESID 113 (F): CB 43.480 43.480 43.039 0.441 RESID 113 (F): H 9.000 9.000 8.791 0.209 RESID 114 (G): N 116.550 116.550 111.040 5.510 RESID 114 (G): C 175.300 175.300 174.673 0.627 RESID 114 (G): CA 46.840 46.840 45.855 0.985 RESID 114 (G): H 8.410 8.410 9.159 -0.749 RESID 115 (G): N 105.640 105.640 105.953 -0.313 RESID 115 (G): C 174.200 174.200 173.926 0.274 RESID 115 (G): CA 44.890 44.890 45.023 -0.133 RESID 115 (G): H 8.560 8.560 8.171 0.389 RESID 116 (V): N 123.600 123.600 121.628 1.972 RESID 116 (V): HA 4.310 4.310 4.360 -0.050 RESID 116 (V): C 174.640 174.640 174.769 -0.129 RESID 116 (V): CA 62.250 62.250 61.014 1.236 RESID 116 (V): CB 34.170 34.170 34.654 -0.484 RESID 116 (V): H 8.164 8.164 7.740 0.424 RESID 117 (T): N 123.270 123.270 124.371 -1.101 RESID 117 (T): HA 5.250 5.250 4.694 0.556 RESID 117 (T): C 173.800 173.800 173.703 0.097 RESID 117 (T): CA 61.900 61.900 62.384 -0.484 RESID 117 (T): CB 70.450 70.450 68.791 1.659 RESID 117 (T): H 8.770 8.770 8.581 0.189 RESID 118 (L): N 132.800 132.800 129.771 3.029 RESID 118 (L): HA 4.880 4.880 4.520 0.360 RESID 118 (L): C 175.200 175.200 174.632 0.568 RESID 118 (L): CA 53.570 53.570 53.433 0.137 RESID 118 (L): CB 44.730 44.730 42.196 2.534 RESID 118 (L): H 9.700 9.700 8.097 1.603 RESID 119 (I): N 124.980 124.980 128.604 -3.624 RESID 119 (I): HA 5.240 5.240 4.278 0.962 RESID 119 (I): C 175.900 175.900 175.322 0.578 RESID 119 (I): CA 59.340 59.340 61.682 -2.342 RESID 119 (I): CB 39.550 39.550 38.208 1.342 RESID 119 (I): H 7.800 7.800 7.711 0.089 RESID 120 (R): N 126.110 126.110 124.483 1.627 RESID 120 (R): HA 5.040 5.040 4.792 0.248 RESID 120 (R): C 175.300 175.300 174.266 1.034 RESID 120 (R): CA 54.990 54.990 53.546 1.444 RESID 120 (R): CB 34.760 34.760 33.719 1.041 RESID 120 (R): H 9.400 9.400 8.728 0.672 RESID 121 (R): N 126.600 126.600 119.605 6.995 RESID 121 (R): HA 5.350 5.350 4.649 0.701 RESID 121 (R): C 175.020 175.020 174.664 0.356 RESID 121 (R): CA 55.250 55.250 55.536 -0.286 RESID 121 (R): CB 31.830 31.830 32.980 -1.150 RESID 121 (R): H 9.110 9.110 8.310 0.800 RESID 122 (S): N 118.200 118.200 117.921 0.279 RESID 122 (S): HA 5.730 5.730 5.747 -0.017 RESID 122 (S): C 173.010 173.010 173.271 -0.261 RESID 122 (S): CA 58.100 58.100 56.337 1.763 RESID 122 (S): CB 66.850 66.850 65.556 1.294 RESID 122 (S): H 9.290 9.290 9.108 0.182 RESID 123 (K): N 120.480 120.480 123.812 -3.332 RESID 123 (K): HA 5.780 5.780 5.133 0.647 RESID 123 (K): C 175.600 175.600 175.494 0.106 RESID 123 (K): CA 54.130 54.130 54.766 -0.636 RESID 123 (K): CB 36.330 36.330 35.806 0.524 RESID 123 (K): H 8.650 8.650 9.186 -0.536 RESID 124 (R): N 124.980 124.980 125.420 -0.440 RESID 124 (R): HA 3.940 3.940 4.986 -1.046 RESID 124 (R): C 176.500 176.500 175.740 0.760 RESID 124 (R): CA 56.900 56.900 55.839 1.062 RESID 124 (R): CB 30.380 30.380 31.528 -1.148 RESID 124 (R): H 8.200 8.200 8.903 -0.703 N HA C CA CB H RESID 3 (S): -4.040 0.051 -0.255 0.051 1.439 -0.135 RESID 4 (G): -2.014 ----- 0.618 -1.158 ----- 0.641 RESID 5 (T): 4.363 -0.007 0.153 2.782 -1.280 0.548 RESID 6 (W): 1.292 -0.119 ----- -0.229 0.888 0.903 RESID 7 (Q): ----- 0.198 1.357 -0.071 1.006 ----- RESID 8 (V): 2.515 -0.420 ----- 1.740 -0.291 -0.461 RESID 9 (Y): 0.228 0.354 1.162 0.175 0.685 0.357 RESID 10 (A): -0.387 0.276 -1.186 -0.070 1.003 -0.796 RESID 11 (Q): -1.369 0.777 -0.402 -0.965 4.181 0.169 RESID 12 (E): 3.365 -0.061 -0.622 0.849 0.836 0.831 RESID 13 (N): -2.743 0.073 0.695 0.620 0.222 0.286 RESID 14 (Y): -5.775 -0.037 0.036 -1.463 -0.330 -0.618 RESID 15 (E): -0.522 -0.513 0.055 1.363 -0.159 -0.216 RESID 16 (E): -0.671 -0.224 0.124 1.536 -0.771 0.536 RESID 17 (F): 3.883 -0.286 -0.430 2.493 1.497 1.034 RESID 18 (L): -2.197 0.302 0.106 0.681 0.137 0.512 RESID 19 (K): 0.837 -0.088 1.759 0.549 0.098 0.220 RESID 20 (A): 5.735 -0.138 0.562 1.704 -1.341 0.630 RESID 21 (L): -0.106 -0.599 0.007 1.501 0.945 0.367 RESID 22 (A): 0.066 0.009 0.149 -0.180 -0.805 0.753 RESID 23 (L): -1.133 -0.024 -0.248 1.615 -1.180 -0.514 RESID 24 (P): ----- -0.057 -0.094 0.262 0.273 ----- RESID 25 (E): -1.672 0.023 -0.647 -0.257 0.310 -0.068 RESID 26 (D): -0.743 -0.066 -0.257 0.215 -0.547 0.468 RESID 27 (L): 1.206 0.148 -0.277 0.098 -0.006 -0.204 RESID 28 (I): 0.651 -0.184 -0.548 1.448 -0.365 -0.326 RESID 29 (K): -0.777 -0.077 0.766 0.535 0.096 0.083 RESID 30 (M): 0.732 -0.209 -0.786 1.741 0.546 -0.071 RESID 31 (A): -2.440 0.091 ----- -1.037 0.873 0.155 RESID 32 (R): 6.422 0.068 -0.694 2.445 0.341 0.026 RESID 33 (D): 0.676 0.290 0.710 0.058 -0.789 0.562 RESID 34 (I): -0.642 0.016 0.855 -0.707 -0.656 0.116 RESID 35 (K): 3.063 -0.141 -0.805 -1.126 -0.279 0.339 RESID 36 (P): ----- 0.051 ----- 0.547 -0.056 ----- RESID 37 (I): ----- 0.617 0.250 0.729 0.951 ----- RESID 38 (V): 0.200 0.784 0.174 0.219 3.178 0.557 RESID 39 (E): -0.700 0.810 1.273 -1.925 1.425 1.296 RESID 40 (I): 0.133 0.046 2.616 2.552 -2.105 0.994 RESID 41 (Q): 1.644 -0.337 -0.332 1.466 -0.385 0.869 RESID 42 (Q): 2.857 0.093 -0.695 0.676 -1.420 -0.443 RESID 43 (K): 9.850 0.067 0.336 -0.616 -0.196 0.548 RESID 44 (G): 3.621 ----- 0.120 0.615 ----- 0.283 RESID 45 (D): 3.934 -0.093 -1.025 0.640 -1.089 0.601 RESID 46 (D): -1.251 -0.169 0.192 -1.476 -0.544 0.455 RESID 47 (F): -0.055 0.252 1.767 1.062 1.708 0.157 RESID 48 (V): -0.101 0.012 0.958 1.516 1.889 -0.374 RESID 49 (V): -1.869 0.753 0.563 -0.610 1.454 0.038 RESID 50 (T): 2.734 0.497 0.324 -0.084 1.190 0.355 RESID 51 (S): -1.121 0.604 0.088 -0.155 1.216 0.906 RESID 52 (K): -2.855 0.718 -0.244 0.303 2.321 0.853 RESID 53 (T): -0.672 0.024 -1.463 0.935 -1.135 -0.080 RESID 54 (P): ----- -0.069 -0.015 1.921 0.419 ----- RESID 55 (R): -4.767 -0.097 1.154 -0.193 0.847 0.065 RESID 56 (Q): -0.611 0.338 0.749 -0.519 0.797 -0.184 RESID 57 (T): 0.028 0.117 0.144 0.035 1.752 0.212 RESID 58 (V): 2.783 -0.100 0.001 1.840 1.779 0.382 RESID 59 (T): 7.929 0.349 -0.134 0.644 0.460 0.686 RESID 60 (N): -1.894 0.186 -0.584 0.711 3.690 -0.018 RESID 61 (S): -2.497 -0.023 -0.131 0.522 -0.503 0.122 RESID 62 (F): 0.205 0.123 0.261 -0.176 -0.140 -0.541 RESID 63 (T): 4.289 0.379 1.018 0.071 1.545 0.844 RESID 64 (L): -1.258 0.599 -0.410 -0.254 0.570 0.405 RESID 65 (G): -4.887 ----- 0.224 0.732 ----- 0.160 RESID 66 (K): 0.756 0.215 0.858 -0.616 -0.620 0.039 RESID 67 (E): 5.950 -0.223 -0.544 3.426 0.097 0.271 RESID 68 (A): 0.890 0.173 0.531 0.183 0.593 0.619 RESID 69 (D): -1.205 0.361 -1.948 0.303 0.890 -0.240 RESID 70 (I): 2.167 -0.110 0.956 -1.758 -1.415 0.694 RESID 71 (T): 7.054 0.476 0.672 0.431 -0.635 0.589 RESID 72 (T): -2.603 0.023 0.363 0.207 0.386 0.524 RESID 73 (M): -0.284 -0.504 0.752 1.391 2.627 1.772 RESID 74 (D): -8.295 0.214 -1.507 -2.228 -2.108 0.922 RESID 75 (G): 1.541 ----- 1.150 1.389 ----- 0.044 RESID 76 (K): 0.255 -0.102 -0.373 0.637 -0.717 0.464 RESID 77 (K): -5.099 0.892 0.015 -1.302 0.940 -0.437 RESID 78 (L): -1.941 0.109 0.600 -0.828 -0.473 1.119 RESID 79 (K): -1.781 0.779 1.001 -0.503 3.272 0.015 RESID 80 (C): -10.620 0.003 -1.934 -1.628 19.256 -0.249 RESID 81 (T): -5.124 0.077 -0.683 0.278 0.064 0.288 RESID 82 (V): 5.684 -0.196 -0.186 -0.178 -0.940 1.672 RESID 83 (H): 3.068 0.190 0.967 0.840 0.920 -0.199 RESID 84 (L): -3.018 0.500 0.814 -0.193 1.621 0.389 RESID 85 (A): -2.210 0.038 0.375 0.238 0.035 0.116 RESID 86 (N): ----- 0.023 0.073 0.280 0.591 ----- RESID 87 (G): 0.379 ----- 0.148 0.476 ----- 0.134 RESID 88 (K): -0.662 0.366 0.684 0.240 0.265 0.138 RESID 89 (L): -1.527 0.280 1.326 0.745 2.109 0.169 RESID 90 (V): -1.477 0.998 1.619 0.498 1.138 0.488 RESID 91 (C): -3.230 0.214 -0.887 -2.204 15.099 0.113 RESID 92 (K): -0.020 0.420 -1.015 -0.239 1.391 0.916 RESID 93 (S): -1.312 -0.129 -0.324 -0.934 1.038 -0.252 RESID 94 (E): 0.378 -0.297 1.872 2.368 0.171 0.156 RESID 95 (K): -3.574 0.418 1.513 -0.263 2.076 0.699 RESID 96 (F): -2.204 1.128 -0.280 0.403 2.970 -0.175 RESID 97 (S): -1.674 0.487 0.158 -0.351 1.293 0.048 RESID 98 (H): 0.329 -0.014 1.185 1.725 3.316 0.417 RESID 99 (E): -1.388 0.558 0.788 -0.331 1.427 -0.640 RESID 101 (E): 2.379 0.507 ----- -1.144 1.627 0.299 RESID 102 (V): -2.200 0.451 -0.468 -0.602 1.851 0.189 RESID 103 (K): -0.146 -0.007 -0.302 0.271 0.908 -0.066 RESID 104 (G): -0.184 ----- -0.144 0.554 ----- 0.327 RESID 105 (N): 3.005 0.092 ----- 0.731 -0.278 0.520 RESID 106 (E): 0.674 0.413 ----- 0.045 -1.087 0.225 RESID 107 (M): -0.407 -0.196 ----- -0.147 1.095 -0.173 RESID 108 (V): 4.484 0.602 ----- 1.066 1.946 0.005 RESID 109 (E): 2.564 -0.069 -0.741 0.154 0.475 0.477 RESID 110 (T): 1.993 0.217 1.854 -0.169 -0.519 -0.016 RESID 111 (I): 3.988 0.824 0.053 0.996 0.560 1.386 RESID 112 (T): 3.462 0.944 1.036 -0.719 1.111 1.327 RESID 113 (F): -0.426 0.084 -0.141 1.002 0.441 0.209 RESID 114 (G): 5.510 ----- 0.627 0.985 ----- -0.749 RESID 115 (G): -0.313 ----- 0.274 -0.133 ----- 0.389 RESID 116 (V): 1.972 -0.050 -0.129 1.236 -0.484 0.424 RESID 117 (T): -1.101 0.556 0.097 -0.484 1.659 0.189 RESID 118 (L): 3.029 0.360 0.568 0.137 2.534 1.603 RESID 119 (I): -3.624 0.962 0.578 -2.342 1.342 0.089 RESID 120 (R): 1.627 0.248 1.034 1.444 1.041 0.672 RESID 121 (R): 6.995 0.701 0.356 -0.286 -1.150 0.800 RESID 122 (S): 0.279 -0.017 -0.261 1.763 1.294 0.182 RESID 123 (K): -3.332 0.647 0.106 -0.636 0.524 -0.536 RESID 124 (R): -0.440 -1.046 0.760 1.062 -1.148 -0.703 DATA CS_STAT_INFO N RMS: 3.184 ppm Count: 115 Average Difference: -0.195 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 129 Average Difference: -0.177 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 113 Average Difference: -0.198 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 122 Average Difference: -0.313 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 2.650 ppm Count: 114 Average Difference: -0.853 +/- 2.520 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 115 Average Difference: -0.287 +/- 0.509 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.717 -0.257 RESID 2 (F): C 175.900 175.900 176.104 -0.204 RESID 2 (F): CA 61.170 61.170 58.076 3.094 RESID 2 (F): CB 40.690 40.690 39.783 0.906 RESID 3 (S): N 111.380 111.380 115.211 -3.831 RESID 3 (S): HA 4.420 4.420 4.563 -0.143 RESID 3 (S): C 174.700 174.700 175.070 -0.370 RESID 3 (S): CA 60.000 60.000 59.483 0.517 RESID 3 (S): CB 64.140 64.140 62.642 1.498 RESID 3 (S): H 7.968 7.968 8.105 -0.137 RESID 4 (G): N 111.480 111.480 112.269 -0.789 RESID 4 (G): C 171.800 171.800 171.414 0.386 RESID 4 (G): CA 44.150 44.150 45.364 -1.214 RESID 4 (G): H 9.080 9.080 8.724 0.356 RESID 5 (T): N 117.770 117.770 113.162 4.608 RESID 5 (T): HA 4.980 4.980 4.845 0.135 RESID 5 (T): C 173.190 173.190 172.982 0.208 RESID 5 (T): CA 62.930 62.930 60.155 2.775 RESID 5 (T): CB 69.310 69.310 70.608 -1.298 RESID 5 (T): H 8.270 8.270 7.708 0.562 RESID 6 (W): N 127.500 127.500 126.312 1.188 RESID 6 (W): HA 5.130 5.130 5.306 -0.176 RESID 6 (W): CA 55.300 55.300 55.348 -0.048 RESID 6 (W): CB 32.290 32.290 31.092 1.198 RESID 6 (W): H 9.560 9.560 8.789 0.771 RESID 7 (Q): HA 4.970 4.970 4.687 0.283 RESID 7 (Q): C 175.900 175.900 175.846 0.054 RESID 7 (Q): CA 54.720 54.720 55.307 -0.587 RESID 7 (Q): CB 32.400 32.400 30.226 2.174 RESID 8 (V): N 131.400 131.400 127.246 4.154 RESID 8 (V): HA 4.450 4.450 4.211 0.239 RESID 8 (V): CA 63.500 63.500 63.239 0.261 RESID 8 (V): CB 32.300 32.300 32.782 -0.482 RESID 8 (V): H 8.270 8.270 8.272 -0.002 RESID 9 (Y): N 123.300 123.300 121.880 1.420 RESID 9 (Y): HA 5.140 5.140 4.855 0.285 RESID 9 (Y): C 174.600 174.600 172.937 1.663 RESID 9 (Y): CA 56.600 56.600 55.975 0.625 RESID 9 (Y): CB 40.880 40.880 40.278 0.602 RESID 9 (Y): H 9.570 9.570 8.834 0.736 RESID 10 (A): N 125.800 125.800 124.771 1.029 RESID 10 (A): HA 4.680 4.680 4.422 0.258 RESID 10 (A): C 175.200 175.200 175.243 -0.043 RESID 10 (A): CA 51.780 51.780 52.140 -0.360 RESID 10 (A): CB 22.070 22.070 21.126 0.944 RESID 10 (A): H 7.330 7.330 8.157 -0.827 RESID 11 (Q): N 118.300 118.300 119.310 -1.010 RESID 11 (Q): HA 5.370 5.370 4.523 0.847 RESID 11 (Q): C 174.700 174.700 176.126 -1.426 RESID 11 (Q): CA 54.460 54.460 55.264 -0.804 RESID 11 (Q): CB 32.870 32.870 29.067 3.803 RESID 11 (Q): H 8.700 8.700 8.594 0.106 RESID 12 (E): N 123.800 123.800 120.358 3.442 RESID 12 (E): HA 4.600 4.600 4.372 0.228 RESID 12 (E): C 175.700 175.700 177.627 -1.927 RESID 12 (E): CA 55.300 55.300 55.582 -0.282 RESID 12 (E): CB 31.760 31.760 30.420 1.340 RESID 12 (E): H 9.130 9.130 8.352 0.778 RESID 13 (N): N 117.550 117.550 120.797 -3.247 RESID 13 (N): HA 4.790 4.790 4.728 0.062 RESID 13 (N): C 175.600 175.600 175.207 0.393 RESID 13 (N): CA 54.100 54.100 53.359 0.741 RESID 13 (N): CB 37.100 37.100 36.950 0.150 RESID 13 (N): H 9.130 9.130 8.967 0.163 RESID 14 (Y): N 118.280 118.280 123.687 -5.407 RESID 14 (Y): HA 4.360 4.360 4.146 0.214 RESID 14 (Y): C 176.500 176.500 176.482 0.018 RESID 14 (Y): CA 60.590 60.590 62.891 -2.301 RESID 14 (Y): CB 39.450 39.450 38.971 0.479 RESID 14 (Y): H 7.900 7.900 8.561 -0.661 RESID 15 (E): N 118.600 118.600 118.041 0.559 RESID 15 (E): HA 3.550 3.550 4.024 -0.474 RESID 15 (E): C 178.500 178.500 178.408 0.092 RESID 15 (E): CA 61.170 61.170 59.512 1.658 RESID 15 (E): CB 28.700 28.700 28.772 -0.072 RESID 15 (E): H 8.960 8.960 9.068 -0.108 RESID 16 (E): N 118.800 118.800 119.699 -0.899 RESID 16 (E): HA 3.880 3.880 4.103 -0.223 RESID 16 (E): C 178.600 178.600 177.956 0.644 RESID 16 (E): CA 60.300 60.300 58.582 1.718 RESID 16 (E): CB 28.600 28.600 29.537 -0.937 RESID 16 (E): H 9.090 9.090 8.324 0.766 RESID 17 (F): N 124.200 124.200 120.563 3.637 RESID 17 (F): HA 3.960 3.960 4.189 -0.229 RESID 17 (F): C 176.400 176.400 177.108 -0.708 RESID 17 (F): CA 62.350 62.350 59.846 2.504 RESID 17 (F): CB 40.380 40.380 38.940 1.440 RESID 17 (F): H 8.410 8.410 7.863 0.547 RESID 18 (L): N 116.400 116.400 117.865 -1.465 RESID 18 (L): HA 3.780 3.780 3.557 0.223 RESID 18 (L): C 178.800 178.800 178.549 0.251 RESID 18 (L): CA 58.240 58.240 58.189 0.051 RESID 18 (L): CB 41.220 41.220 41.039 0.181 RESID 18 (L): H 8.200 8.200 7.671 0.529 RESID 19 (K): N 116.590 116.590 116.292 0.298 RESID 19 (K): HA 4.040 4.040 4.062 -0.022 RESID 19 (K): C 179.800 179.800 178.689 1.111 RESID 19 (K): CA 58.820 58.820 58.523 0.297 RESID 19 (K): CB 32.150 32.150 31.758 0.392 RESID 19 (K): H 7.790 7.790 7.858 -0.068 RESID 20 (A): N 126.110 126.110 121.034 5.076 RESID 20 (A): HA 4.160 4.160 4.253 -0.093 RESID 20 (A): C 178.600 178.600 177.912 0.688 RESID 20 (A): CA 55.300 55.300 53.631 1.669 RESID 20 (A): CB 17.700 17.700 18.792 -1.092 RESID 20 (A): H 7.990 7.990 7.293 0.697 RESID 21 (L): N 117.110 117.110 116.913 0.197 RESID 21 (L): HA 3.688 3.688 4.358 -0.670 RESID 21 (L): C 176.100 176.100 175.988 0.112 RESID 21 (L): CA 55.400 55.400 53.673 1.727 RESID 21 (L): CB 42.700 42.700 41.560 1.140 RESID 21 (L): H 7.380 7.380 7.039 0.341 RESID 22 (A): N 118.800 118.800 119.469 -0.669 RESID 22 (A): HA 3.985 3.985 3.950 0.035 RESID 22 (A): C 177.000 177.000 176.914 0.086 RESID 22 (A): CA 52.370 52.370 52.757 -0.387 RESID 22 (A): CB 15.960 15.960 16.705 -0.745 RESID 22 (A): H 7.920 7.920 7.273 0.647 RESID 23 (L): N 118.470 118.470 118.877 -0.407 RESID 23 (L): HA 4.425 4.425 4.472 -0.047 RESID 23 (L): C 174.500 174.500 175.019 -0.519 RESID 23 (L): CA 54.130 54.130 51.973 2.157 RESID 23 (L): CB 41.220 41.220 42.284 -1.064 RESID 23 (L): H 6.950 6.950 7.371 -0.421 RESID 24 (P): HA 4.475 4.475 4.495 -0.020 RESID 24 (P): C 177.500 177.500 177.431 0.069 RESID 24 (P): CA 62.940 62.940 62.459 0.481 RESID 24 (P): CB 32.600 32.600 32.435 0.165 RESID 25 (E): N 122.500 122.500 123.279 -0.779 RESID 25 (E): HA 3.860 3.860 3.946 -0.086 RESID 25 (E): C 177.900 177.900 178.252 -0.352 RESID 25 (E): CA 60.100 60.100 60.053 0.047 RESID 25 (E): CB 29.690 29.690 29.353 0.337 RESID 25 (E): H 8.840 8.840 8.962 -0.122 RESID 26 (D): N 117.110 117.110 118.558 -1.448 RESID 26 (D): HA 4.360 4.360 4.438 -0.078 RESID 26 (D): C 177.900 177.900 178.240 -0.340 RESID 26 (D): CA 57.080 57.080 56.759 0.321 RESID 26 (D): CB 40.040 40.040 40.369 -0.329 RESID 26 (D): H 8.920 8.920 8.626 0.294 RESID 27 (L): N 121.990 121.990 121.112 0.878 RESID 27 (L): HA 4.270 4.270 4.169 0.101 RESID 27 (L): C 178.070 178.070 178.286 -0.216 RESID 27 (L): CA 57.650 57.650 56.980 0.670 RESID 27 (L): CB 42.230 42.230 42.336 -0.106 RESID 27 (L): H 7.220 7.220 7.379 -0.159 RESID 28 (I): N 120.350 120.350 118.503 1.847 RESID 28 (I): HA 3.317 3.317 3.651 -0.334 RESID 28 (I): C 177.400 177.400 177.713 -0.313 RESID 28 (I): CA 67.040 67.040 65.279 1.761 RESID 28 (I): CB 37.110 37.110 37.579 -0.469 RESID 28 (I): H 7.900 7.900 8.092 -0.192 RESID 29 (K): N 117.110 117.110 118.328 -1.218 RESID 29 (K): HA 3.947 3.947 4.157 -0.210 RESID 29 (K): C 178.900 178.900 177.261 1.639 RESID 29 (K): CA 60.000 60.000 58.525 1.475 RESID 29 (K): CB 32.390 32.390 32.359 0.031 RESID 29 (K): H 7.850 7.850 7.419 0.431 RESID 30 (M): N 117.110 117.110 118.056 -0.946 RESID 30 (M): HA 4.320 4.320 4.425 -0.105 RESID 30 (M): C 177.500 177.500 177.976 -0.476 RESID 30 (M): CA 57.650 57.650 58.221 -0.571 RESID 30 (M): CB 32.970 32.970 33.337 -0.367 RESID 30 (M): H 7.450 7.450 7.681 -0.231 RESID 31 (A): N 120.480 120.480 122.251 -1.771 RESID 31 (A): HA 4.270 4.270 4.155 0.115 RESID 31 (A): CA 53.545 53.545 55.118 -1.573 RESID 31 (A): CB 19.290 19.290 18.478 0.812 RESID 31 (A): H 8.420 8.420 8.563 -0.143 RESID 32 (R): N 122.170 122.170 116.090 6.080 RESID 32 (R): HA 4.109 4.109 3.945 0.164 RESID 32 (R): C 176.500 176.500 177.106 -0.606 RESID 32 (R): CA 61.170 61.170 58.493 2.677 RESID 32 (R): CB 30.600 30.600 29.831 0.769 RESID 32 (R): H 7.770 7.770 7.693 0.077 RESID 33 (D): N 116.550 116.550 117.042 -0.492 RESID 33 (D): HA 4.920 4.920 4.672 0.248 RESID 33 (D): C 175.900 175.900 175.699 0.201 RESID 33 (D): CA 54.130 54.130 53.487 0.643 RESID 33 (D): CB 41.760 41.760 42.053 -0.293 RESID 33 (D): H 8.330 8.330 8.030 0.300 RESID 34 (I): N 120.060 120.060 122.441 -2.381 RESID 34 (I): HA 4.120 4.120 4.030 0.090 RESID 34 (I): C 176.100 176.100 175.503 0.597 RESID 34 (I): CA 61.170 61.170 61.736 -0.566 RESID 34 (I): CB 37.860 37.860 37.484 0.376 RESID 34 (I): H 7.240 7.240 7.415 -0.175 RESID 35 (K): N 131.170 131.170 128.134 3.036 RESID 35 (K): HA 4.700 4.700 4.868 -0.168 RESID 35 (K): C 173.700 173.700 174.379 -0.679 RESID 35 (K): CA 52.970 52.970 53.151 -0.181 RESID 35 (K): CB 32.750 32.750 31.933 0.817 RESID 35 (K): H 8.980 8.980 8.522 0.458 RESID 36 (P): HA 4.510 4.510 4.523 -0.013 RESID 36 (P): CA 63.523 63.523 62.463 1.060 RESID 36 (P): CB 32.840 32.840 32.901 -0.061 RESID 37 (I): HA 4.920 4.920 4.455 0.465 RESID 37 (I): C 175.500 175.500 175.033 0.467 RESID 37 (I): CA 60.588 60.588 59.420 1.168 RESID 37 (I): CB 40.630 40.630 40.327 0.303 RESID 38 (V): N 129.000 129.000 129.283 -0.283 RESID 38 (V): HA 5.120 5.120 4.279 0.841 RESID 38 (V): C 175.100 175.100 175.035 0.065 RESID 38 (V): CA 61.176 61.176 61.885 -0.709 RESID 38 (V): CB 34.850 34.850 31.939 2.911 RESID 38 (V): H 9.540 9.540 9.106 0.434 RESID 39 (E): N 128.350 128.350 128.878 -0.528 RESID 39 (E): HA 5.440 5.440 4.665 0.775 RESID 39 (E): C 176.000 176.000 174.833 1.167 RESID 39 (E): CA 54.720 54.720 56.576 -1.856 RESID 39 (E): CB 32.410 32.410 31.774 0.636 RESID 39 (E): H 9.590 9.590 8.229 1.361 RESID 40 (I): N 126.110 126.110 125.911 0.199 RESID 40 (I): HA 5.050 5.050 5.145 -0.095 RESID 40 (I): C 175.800 175.800 173.076 2.724 RESID 40 (I): CA 61.330 61.330 59.257 2.073 RESID 40 (I): CB 40.160 40.160 42.310 -2.150 RESID 40 (I): H 9.630 9.630 8.634 0.996 RESID 41 (Q): N 128.360 128.360 126.944 1.416 RESID 41 (Q): HA 4.720 4.720 4.879 -0.159 RESID 41 (Q): C 173.900 173.900 173.249 0.651 RESID 41 (Q): CA 54.940 54.940 53.849 1.091 RESID 41 (Q): CB 31.820 31.820 31.959 -0.139 RESID 41 (Q): H 9.270 9.270 8.764 0.506 RESID 42 (Q): N 126.110 126.110 122.675 3.435 RESID 42 (Q): HA 4.380 4.380 4.436 -0.056 RESID 42 (Q): C 174.700 174.700 175.105 -0.405 RESID 42 (Q): CA 54.150 54.150 54.536 -0.386 RESID 42 (Q): CB 30.000 30.000 30.928 -0.928 RESID 42 (Q): H 8.250 8.250 8.445 -0.195 RESID 43 (K): N 130.610 130.610 125.303 5.307 RESID 43 (K): HA 4.460 4.460 4.474 -0.014 RESID 43 (K): C 176.030 176.030 176.026 0.004 RESID 43 (K): CA 55.306 55.306 55.855 -0.549 RESID 43 (K): CB 33.270 33.270 33.465 -0.195 RESID 43 (K): H 8.820 8.820 8.437 0.383 RESID 44 (G): N 117.110 117.110 113.226 3.884 RESID 44 (G): C 174.300 174.300 174.418 -0.118 RESID 44 (G): CA 47.480 47.480 46.749 0.731 RESID 44 (G): H 8.940 8.940 8.656 0.284 RESID 45 (D): N 127.799 127.799 123.899 3.900 RESID 45 (D): HA 4.870 4.870 5.054 -0.184 RESID 45 (D): C 174.700 174.700 174.745 -0.045 RESID 45 (D): CA 54.719 54.719 54.240 0.479 RESID 45 (D): CB 41.270 41.270 43.087 -1.817 RESID 45 (D): H 8.870 8.870 8.168 0.702 RESID 46 (D): N 120.480 120.480 121.689 -1.209 RESID 46 (D): HA 5.230 5.230 5.749 -0.519 RESID 46 (D): C 175.070 175.070 174.475 0.595 RESID 46 (D): CA 54.132 54.132 54.548 -0.416 RESID 46 (D): CB 41.570 41.570 43.428 -1.857 RESID 46 (D): H 8.060 8.060 7.622 0.438 RESID 47 (F): N 122.730 122.730 121.177 1.553 RESID 47 (F): HA 5.090 5.090 5.084 0.006 RESID 47 (F): C 176.400 176.400 174.589 1.811 RESID 47 (F): CA 56.420 56.420 55.805 0.615 RESID 47 (F): CB 44.150 44.150 42.586 1.564 RESID 47 (F): H 9.296 9.296 9.079 0.217 RESID 48 (V): N 121.690 121.690 121.743 -0.053 RESID 48 (V): HA 4.500 4.500 4.519 -0.019 RESID 48 (V): C 175.700 175.700 174.889 0.811 RESID 48 (V): CA 62.930 62.930 61.185 1.745 RESID 48 (V): CB 34.670 34.670 32.515 2.155 RESID 48 (V): H 8.520 8.520 9.165 -0.645 RESID 49 (V): N 127.200 127.200 129.905 -2.705 RESID 49 (V): HA 5.250 5.250 4.655 0.595 RESID 49 (V): C 175.700 175.700 175.508 0.192 RESID 49 (V): CA 61.180 61.180 61.778 -0.598 RESID 49 (V): CB 34.660 34.660 32.698 1.962 RESID 49 (V): H 9.330 9.330 9.296 0.034 RESID 50 (T): N 128.500 128.500 126.173 2.327 RESID 50 (T): HA 5.430 5.430 4.893 0.537 RESID 50 (T): C 173.810 173.810 173.797 0.013 RESID 50 (T): CA 61.530 61.530 61.931 -0.401 RESID 50 (T): CB 70.760 70.760 69.223 1.537 RESID 50 (T): H 9.730 9.730 9.460 0.270 RESID 51 (S): N 122.730 122.730 123.986 -1.256 RESID 51 (S): HA 5.430 5.430 4.803 0.627 RESID 51 (S): C 173.800 173.800 173.753 0.047 RESID 51 (S): CA 57.060 57.060 56.963 0.097 RESID 51 (S): CB 64.550 64.550 62.712 1.838 RESID 51 (S): H 9.190 9.190 9.090 0.100 RESID 52 (K): N 125.550 125.550 128.571 -3.021 RESID 52 (K): HA 5.310 5.310 4.420 0.890 RESID 52 (K): C 175.900 175.900 175.991 -0.091 RESID 52 (K): CA 56.120 56.120 56.109 0.011 RESID 52 (K): CB 36.130 36.130 33.155 2.975 RESID 52 (K): H 9.490 9.490 8.247 1.243 RESID 53 (T): N 115.980 115.980 115.982 -0.002 RESID 53 (T): HA 5.024 5.024 4.767 0.257 RESID 53 (T): C 173.400 173.400 173.172 0.228 RESID 53 (T): CA 59.140 59.140 58.605 0.535 RESID 53 (T): CB 69.300 69.300 70.230 -0.930 RESID 53 (T): H 8.760 8.760 7.868 0.892 RESID 54 (P): HA 4.350 4.350 4.595 -0.245 RESID 54 (P): C 177.200 177.200 176.285 0.915 RESID 54 (P): CA 66.458 66.458 63.469 2.989 RESID 54 (P): CB 32.400 32.400 31.346 1.054 RESID 55 (R): N 111.480 111.480 115.697 -4.217 RESID 55 (R): HA 4.510 4.510 4.523 -0.013 RESID 55 (R): C 175.800 175.800 176.400 -0.600 RESID 55 (R): CA 55.893 55.893 55.935 -0.042 RESID 55 (R): CB 32.520 32.520 31.879 0.641 RESID 55 (R): H 8.010 8.010 7.539 0.471 RESID 56 (Q): N 118.230 118.230 120.956 -2.726 RESID 56 (Q): HA 4.830 4.830 4.545 0.285 RESID 56 (Q): C 174.200 174.200 174.186 0.014 RESID 56 (Q): CA 55.610 55.610 55.419 0.191 RESID 56 (Q): CB 32.880 32.880 32.262 0.618 RESID 56 (Q): H 7.530 7.530 8.443 -0.913 RESID 57 (T): N 120.480 120.480 122.825 -2.345 RESID 57 (T): HA 5.330 5.330 4.707 0.623 RESID 57 (T): C 174.000 174.000 174.657 -0.657 RESID 57 (T): CA 61.760 61.760 63.408 -1.648 RESID 57 (T): CB 71.500 71.500 69.389 2.111 RESID 57 (T): H 8.610 8.610 8.605 0.005 RESID 58 (V): N 125.200 125.200 128.436 -3.236 RESID 58 (V): HA 4.540 4.540 4.337 0.203 RESID 58 (V): C 174.400 174.400 174.853 -0.453 RESID 58 (V): CA 61.170 61.170 61.819 -0.649 RESID 58 (V): CB 35.560 35.560 33.908 1.651 RESID 58 (V): H 8.830 8.830 9.043 -0.213 RESID 59 (T): N 125.500 125.500 123.511 1.989 RESID 59 (T): HA 5.260 5.260 4.911 0.349 RESID 59 (T): C 173.400 173.400 173.706 -0.306 RESID 59 (T): CA 61.980 61.980 61.366 0.614 RESID 59 (T): CB 71.150 71.150 69.605 1.545 RESID 59 (T): H 8.870 8.870 8.598 0.272 RESID 60 (N): N 124.700 124.700 126.432 -1.732 RESID 60 (N): HA 5.270 5.270 5.082 0.188 RESID 60 (N): C 173.300 173.300 173.642 -0.342 RESID 60 (N): CA 53.000 53.000 52.891 0.109 RESID 60 (N): CB 44.700 44.700 42.179 2.521 RESID 60 (N): H 9.180 9.180 9.150 0.030 RESID 61 (S): N 115.980 115.980 118.109 -2.129 RESID 61 (S): HA 5.430 5.430 5.480 -0.050 RESID 61 (S): C 173.300 173.300 173.156 0.144 RESID 61 (S): CA 57.060 57.060 56.806 0.254 RESID 61 (S): CB 65.590 65.590 66.278 -0.689 RESID 61 (S): H 8.840 8.840 8.608 0.232 RESID 62 (F): N 117.670 117.670 118.324 -0.654 RESID 62 (F): HA 5.020 5.020 4.961 0.059 RESID 62 (F): C 173.100 173.100 173.320 -0.220 RESID 62 (F): CA 56.590 56.590 56.309 0.281 RESID 62 (F): CB 40.030 40.030 40.389 -0.359 RESID 62 (F): H 8.235 8.235 8.517 -0.282 RESID 63 (T): N 119.920 119.920 116.446 3.474 RESID 63 (T): HA 5.500 5.500 5.267 0.233 RESID 63 (T): C 175.600 175.600 174.605 0.995 RESID 63 (T): CA 61.170 61.170 61.224 -0.054 RESID 63 (T): CB 72.320 72.320 70.946 1.374 RESID 63 (T): H 9.650 9.650 8.881 0.769 RESID 64 (L): N 126.300 126.300 127.798 -1.498 RESID 64 (L): HA 4.430 4.430 3.997 0.433 RESID 64 (L): C 178.000 178.000 178.465 -0.465 RESID 64 (L): CA 56.100 56.100 56.354 -0.254 RESID 64 (L): CB 41.330 41.330 40.880 0.450 RESID 64 (L): H 9.280 9.280 9.233 0.047 RESID 65 (G): N 107.520 107.520 112.844 -5.324 RESID 65 (G): C 173.800 173.800 173.445 0.355 RESID 65 (G): CA 45.780 45.780 44.941 0.839 RESID 65 (G): H 9.110 9.110 9.119 -0.009 RESID 66 (K): N 121.600 121.600 120.611 0.989 RESID 66 (K): HA 4.780 4.780 4.580 0.200 RESID 66 (K): C 175.600 175.600 175.377 0.223 RESID 66 (K): CA 54.100 54.100 54.753 -0.653 RESID 66 (K): CB 34.620 34.620 35.518 -0.898 RESID 66 (K): H 7.910 7.910 7.866 0.044 RESID 67 (E): N 129.400 129.400 124.783 4.617 RESID 67 (E): HA 4.070 4.070 4.339 -0.269 RESID 67 (E): C 175.030 175.030 175.565 -0.535 RESID 67 (E): CA 59.220 59.220 56.697 2.523 RESID 67 (E): CB 30.400 30.400 30.124 0.276 RESID 67 (E): H 8.940 8.940 8.768 0.172 RESID 68 (A): N 130.940 130.940 129.415 1.525 RESID 68 (A): HA 4.900 4.900 4.690 0.210 RESID 68 (A): C 176.000 176.000 175.425 0.575 RESID 68 (A): CA 51.000 51.000 50.746 0.254 RESID 68 (A): CB 22.440 22.440 22.816 -0.376 RESID 68 (A): H 8.660 8.660 8.411 0.249 RESID 69 (D): N 120.500 120.500 121.996 -1.496 RESID 69 (D): HA 5.000 5.000 4.805 0.195 RESID 69 (D): C 174.400 174.400 175.944 -1.544 RESID 69 (D): CA 54.670 54.670 54.182 0.488 RESID 69 (D): CB 41.930 41.930 41.375 0.555 RESID 69 (D): H 8.330 8.330 8.597 -0.267 RESID 70 (I): N 125.540 125.540 121.837 3.703 RESID 70 (I): HA 4.510 4.510 4.715 -0.205 RESID 70 (I): C 175.300 175.300 174.129 1.171 RESID 70 (I): CA 57.690 57.690 59.558 -1.868 RESID 70 (I): CB 40.040 40.040 41.135 -1.095 RESID 70 (I): H 8.850 8.850 8.400 0.450 RESID 71 (T): N 123.860 123.860 119.389 4.471 RESID 71 (T): HA 5.240 5.240 4.725 0.515 RESID 71 (T): C 174.600 174.600 174.645 -0.045 RESID 71 (T): CA 61.610 61.610 61.714 -0.104 RESID 71 (T): CB 70.370 70.370 70.182 0.188 RESID 71 (T): H 9.460 9.460 8.491 0.969 RESID 72 (T): N 115.980 115.980 121.347 -5.367 RESID 72 (T): HA 4.550 4.550 4.437 0.113 RESID 72 (T): C 177.300 177.300 176.013 1.287 RESID 72 (T): CA 60.550 60.550 62.227 -1.677 RESID 72 (T): CB 70.710 70.710 69.748 0.962 RESID 72 (T): H 8.700 8.700 8.448 0.252 RESID 73 (M): N 119.830 119.830 124.530 -4.700 RESID 73 (M): HA 4.110 4.110 4.099 0.011 RESID 73 (M): C 176.200 176.200 175.911 0.289 RESID 73 (M): CA 58.900 58.900 58.228 0.672 RESID 73 (M): CB 34.760 34.760 32.433 2.327 RESID 73 (M): H 10.360 10.360 8.786 1.574 RESID 74 (D): N 112.220 112.220 114.585 -2.365 RESID 74 (D): HA 4.800 4.800 4.492 0.308 RESID 74 (D): C 175.600 175.600 176.420 -0.820 RESID 74 (D): CA 52.630 52.630 54.302 -1.672 RESID 74 (D): CB 38.870 38.870 41.175 -2.304 RESID 74 (D): H 8.680 8.680 8.029 0.651 RESID 75 (G): N 108.040 108.040 108.204 -0.164 RESID 75 (G): C 175.000 175.000 173.583 1.417 RESID 75 (G): CA 46.400 46.400 44.815 1.585 RESID 75 (G): H 7.600 7.600 7.660 -0.060 RESID 76 (K): N 120.500 120.500 118.245 2.255 RESID 76 (K): HA 4.440 4.440 4.651 -0.211 RESID 76 (K): C 175.400 175.400 175.132 0.268 RESID 76 (K): CA 55.240 55.240 54.296 0.944 RESID 76 (K): CB 33.500 33.500 35.707 -2.207 RESID 76 (K): H 8.260 8.260 7.836 0.424 RESID 77 (K): N 119.300 119.300 121.834 -2.534 RESID 77 (K): HA 5.370 5.370 4.716 0.654 RESID 77 (K): C 176.100 176.100 175.844 0.256 RESID 77 (K): CA 54.360 54.360 55.226 -0.866 RESID 77 (K): CB 32.840 32.840 32.227 0.613 RESID 77 (K): H 8.130 8.130 8.409 -0.279 RESID 78 (L): N 123.860 123.860 125.589 -1.729 RESID 78 (L): HA 4.910 4.910 4.806 0.104 RESID 78 (L): C 175.600 175.600 175.412 0.188 RESID 78 (L): CA 53.170 53.170 53.967 -0.797 RESID 78 (L): CB 45.780 45.780 45.517 0.263 RESID 78 (L): H 9.028 9.028 8.161 0.867 RESID 79 (K): N 119.280 119.280 120.420 -1.140 RESID 79 (K): HA 5.615 5.615 5.090 0.525 RESID 79 (K): C 176.600 176.600 175.240 1.360 RESID 79 (K): CA 55.000 55.000 55.064 -0.064 RESID 79 (K): CB 36.850 36.850 33.885 2.965 RESID 79 (K): H 8.240 8.240 8.287 -0.047 RESID 80 (C): N 115.980 115.980 124.376 -8.396 RESID 80 (C): HA 4.700 4.700 4.762 -0.062 RESID 80 (C): C 173.500 173.500 173.913 -0.413 RESID 80 (C): CA 56.500 56.500 57.408 -0.909 RESID 80 (C): CB 45.700 45.700 29.723 15.977 RESID 80 (C): H 8.306 8.306 8.578 -0.272 RESID 81 (T): N 122.000 122.000 125.407 -3.407 RESID 81 (T): HA 4.303 4.303 4.640 -0.337 RESID 81 (T): C 173.100 173.100 173.585 -0.485 RESID 81 (T): CA 62.460 62.460 61.880 0.579 RESID 81 (T): CB 68.200 68.200 67.797 0.403 RESID 81 (T): H 8.840 8.840 8.772 0.068 RESID 82 (V): N 132.160 132.160 125.721 6.439 RESID 82 (V): HA 4.449 4.449 4.298 0.151 RESID 82 (V): C 175.100 175.100 175.531 -0.431 RESID 82 (V): CA 61.760 61.760 61.609 0.151 RESID 82 (V): CB 31.200 31.200 31.148 0.052 RESID 82 (V): H 9.520 9.520 7.779 1.741 RESID 83 (H): N 123.860 123.860 121.637 2.223 RESID 83 (H): HA 5.009 5.009 4.771 0.238 RESID 83 (H): C 173.500 173.500 172.688 0.812 RESID 83 (H): CA 55.300 55.300 54.060 1.240 RESID 83 (H): CB 33.400 33.400 32.559 0.841 RESID 83 (H): H 8.740 8.740 8.511 0.229 RESID 84 (L): N 121.600 121.600 124.967 -3.367 RESID 84 (L): HA 5.420 5.420 5.005 0.415 RESID 84 (L): C 176.500 176.500 175.664 0.836 RESID 84 (L): CA 53.790 53.790 54.112 -0.322 RESID 84 (L): CB 44.740 44.740 42.818 1.922 RESID 84 (L): H 8.850 8.850 8.482 0.368 RESID 85 (A): N 128.800 128.800 130.121 -1.321 RESID 85 (A): HA 4.750 4.750 4.734 0.016 RESID 85 (A): C 177.000 177.000 176.832 0.168 RESID 85 (A): CA 51.480 51.480 51.438 0.042 RESID 85 (A): CB 20.910 20.910 20.932 -0.022 RESID 85 (A): H 9.230 9.230 8.962 0.268 RESID 86 (N): HA 4.430 4.430 4.330 0.100 RESID 86 (N): C 175.400 175.400 175.335 0.065 RESID 86 (N): CA 54.140 54.140 54.031 0.109 RESID 86 (N): CB 37.550 37.550 37.621 -0.071 RESID 87 (G): N 103.430 103.430 101.232 2.198 RESID 87 (G): C 173.800 173.800 173.987 -0.187 RESID 87 (G): CA 45.670 45.670 45.274 0.396 RESID 87 (G): H 8.620 8.620 8.523 0.097 RESID 88 (K): N 120.490 120.490 119.514 0.976 RESID 88 (K): HA 5.120 5.120 4.836 0.284 RESID 88 (K): C 175.500 175.500 174.168 1.332 RESID 88 (K): CA 55.140 55.140 54.675 0.465 RESID 88 (K): CB 34.610 34.610 34.671 -0.061 RESID 88 (K): H 7.880 7.880 7.697 0.183 RESID 89 (L): N 124.420 124.420 123.014 1.406 RESID 89 (L): HA 4.730 4.730 4.534 0.196 RESID 89 (L): C 176.700 176.700 174.789 1.911 RESID 89 (L): CA 54.500 54.500 53.514 0.986 RESID 89 (L): CB 44.150 44.150 43.384 0.766 RESID 89 (L): H 8.780 8.780 8.054 0.726 RESID 90 (V): N 122.500 122.500 125.373 -2.873 RESID 90 (V): HA 5.420 5.420 4.209 1.211 RESID 90 (V): C 175.200 175.200 174.016 1.184 RESID 90 (V): CA 60.350 60.350 61.276 -0.926 RESID 90 (V): CB 35.930 35.930 32.913 3.017 RESID 90 (V): H 9.050 9.050 8.692 0.358 RESID 91 (C): N 123.100 123.100 129.288 -6.188 RESID 91 (C): HA 5.370 5.370 4.822 0.548 RESID 91 (C): C 172.700 172.700 173.271 -0.571 RESID 91 (C): CA 55.230 55.230 56.663 -1.433 RESID 91 (C): CB 42.970 42.970 26.382 16.588 RESID 91 (C): H 8.820 8.820 8.636 0.184 RESID 92 (K): N 128.900 128.900 126.137 2.763 RESID 92 (K): HA 5.000 5.000 4.692 0.308 RESID 92 (K): C 174.270 174.270 175.652 -1.382 RESID 92 (K): CA 55.360 55.360 55.453 -0.093 RESID 92 (K): CB 35.960 35.960 33.796 2.164 RESID 92 (K): H 9.450 9.450 8.198 1.252 RESID 93 (S): N 119.300 119.300 121.533 -2.233 RESID 93 (S): HA 4.710 4.710 4.764 -0.054 RESID 93 (S): C 174.200 174.200 174.727 -0.527 RESID 93 (S): CA 55.430 55.430 57.034 -1.604 RESID 93 (S): CB 66.460 66.460 64.639 1.821 RESID 93 (S): H 8.620 8.620 8.613 0.007 RESID 94 (E): N 119.900 119.900 120.395 -0.495 RESID 94 (E): HA 4.090 4.090 4.360 -0.270 RESID 94 (E): C 177.600 177.600 176.730 0.870 RESID 94 (E): CA 59.440 59.440 57.927 1.513 RESID 94 (E): CB 29.360 29.360 29.786 -0.426 RESID 94 (E): H 8.670 8.670 8.418 0.252 RESID 95 (K): N 113.500 113.500 117.068 -3.568 RESID 95 (K): HA 4.430 4.430 4.138 0.292 RESID 95 (K): C 175.980 175.980 174.838 1.142 RESID 95 (K): CA 56.180 56.180 55.973 0.207 RESID 95 (K): CB 35.220 35.220 32.911 2.309 RESID 95 (K): H 8.300 8.300 7.802 0.498 RESID 96 (F): N 113.270 113.270 116.936 -3.666 RESID 96 (F): HA 5.860 5.860 4.721 1.139 RESID 96 (F): C 173.900 173.900 173.977 -0.077 RESID 96 (F): CA 55.890 55.890 55.663 0.227 RESID 96 (F): CB 43.560 43.560 41.771 1.789 RESID 96 (F): H 7.000 7.000 7.263 -0.263 RESID 97 (S): N 112.050 112.050 113.607 -1.557 RESID 97 (S): HA 5.220 5.220 4.756 0.464 RESID 97 (S): C 172.560 172.560 172.184 0.376 RESID 97 (S): CA 57.870 57.870 58.443 -0.573 RESID 97 (S): CB 65.990 65.990 64.815 1.175 RESID 97 (S): H 8.790 8.790 8.536 0.254 RESID 98 (H): N 126.300 126.300 125.088 1.212 RESID 98 (H): HA 5.190 5.190 5.084 0.106 RESID 98 (H): C 174.500 174.500 173.149 1.351 RESID 98 (H): CA 56.260 56.260 54.629 1.631 RESID 98 (H): CB 36.270 36.270 32.939 3.331 RESID 98 (H): H 9.190 9.190 8.957 0.233 RESID 99 (E): N 126.670 126.670 128.411 -1.741 RESID 99 (E): HA 5.390 5.390 4.864 0.526 RESID 99 (E): C 175.400 175.400 174.845 0.555 RESID 99 (E): CA 55.000 55.000 54.810 0.190 RESID 99 (E): CB 34.000 34.000 33.131 0.869 RESID 99 (E): H 8.350 8.350 9.018 -0.668 RESID 101 (E): N 125.500 125.500 124.451 1.049 RESID 101 (E): HA 5.160 5.160 4.743 0.417 RESID 101 (E): CA 54.090 54.090 54.604 -0.514 RESID 101 (E): CB 34.800 34.800 33.188 1.612 RESID 101 (E): H 8.900 8.900 8.500 0.400 RESID 102 (V): N 124.420 124.420 125.508 -1.088 RESID 102 (V): HA 4.630 4.630 4.285 0.345 RESID 102 (V): C 175.200 175.200 176.079 -0.879 RESID 102 (V): CA 61.380 61.380 61.581 -0.201 RESID 102 (V): CB 34.100 34.100 32.650 1.450 RESID 102 (V): H 8.790 8.790 8.545 0.245 RESID 103 (K): N 129.480 129.480 129.511 -0.031 RESID 103 (K): HA 4.570 4.570 4.564 0.006 RESID 103 (K): C 176.500 176.500 176.363 0.137 RESID 103 (K): CA 55.340 55.340 54.147 1.193 RESID 103 (K): CB 33.760 33.760 31.948 1.812 RESID 103 (K): H 8.950 8.950 9.002 -0.052 RESID 104 (G): N 116.700 116.700 113.995 2.705 RESID 104 (G): C 174.500 174.500 174.693 -0.193 RESID 104 (G): CA 47.680 47.680 46.845 0.835 RESID 104 (G): H 9.140 9.140 8.451 0.689 RESID 105 (N): N 125.540 125.540 123.722 1.818 RESID 105 (N): HA 5.000 5.000 4.899 0.101 RESID 105 (N): CA 53.130 53.130 52.940 0.190 RESID 105 (N): CB 39.060 39.060 39.891 -0.830 RESID 105 (N): H 9.030 9.030 8.364 0.666 RESID 106 (E): N 120.480 120.480 119.506 0.974 RESID 106 (E): HA 5.550 5.550 5.044 0.506 RESID 106 (E): CA 55.550 55.550 55.282 0.268 RESID 106 (E): CB 33.160 33.160 34.004 -0.844 RESID 106 (E): H 8.100 8.100 7.662 0.438 RESID 107 (M): N 124.080 124.080 123.432 0.648 RESID 107 (M): HA 5.120 5.120 5.098 0.022 RESID 107 (M): CA 53.700 53.700 54.465 -0.765 RESID 107 (M): CB 36.800 36.800 35.624 1.176 RESID 107 (M): H 8.930 8.930 9.016 -0.086 RESID 108 (V): N 126.820 126.820 127.463 -0.643 RESID 108 (V): HA 5.250 5.250 4.529 0.721 RESID 108 (V): CA 61.340 61.340 61.043 0.297 RESID 108 (V): CB 34.900 34.900 31.928 2.972 RESID 108 (V): H 9.017 9.017 8.909 0.108 RESID 109 (E): N 128.300 128.300 127.648 0.652 RESID 109 (E): HA 5.040 5.040 5.097 -0.057 RESID 109 (E): C 174.410 174.410 175.175 -0.765 RESID 109 (E): CA 54.440 54.440 54.261 0.179 RESID 109 (E): CB 34.760 34.760 33.676 1.084 RESID 109 (E): H 9.100 9.100 9.268 -0.168 RESID 110 (T): N 120.760 120.760 118.880 1.880 RESID 110 (T): HA 4.850 4.850 4.630 0.220 RESID 110 (T): C 174.900 174.900 173.219 1.681 RESID 110 (T): CA 61.980 61.980 61.698 0.282 RESID 110 (T): CB 69.520 69.520 69.767 -0.247 RESID 110 (T): H 8.876 8.876 8.837 0.039 RESID 111 (I): N 131.030 131.030 126.030 5.000 RESID 111 (I): HA 5.240 5.240 4.630 0.610 RESID 111 (I): C 174.600 174.600 175.032 -0.432 RESID 111 (I): CA 60.310 60.310 59.210 1.100 RESID 111 (I): CB 41.220 41.220 40.859 0.361 RESID 111 (I): H 9.490 9.490 7.987 1.503 RESID 112 (T): N 122.800 122.800 117.826 4.974 RESID 112 (T): HA 5.960 5.960 4.961 0.999 RESID 112 (T): C 174.370 174.370 173.050 1.320 RESID 112 (T): CA 61.180 61.180 62.051 -0.871 RESID 112 (T): CB 71.250 71.250 70.469 0.782 RESID 112 (T): H 9.490 9.490 8.013 1.477 RESID 113 (F): N 124.980 124.980 124.548 0.432 RESID 113 (F): HA 4.820 4.820 4.355 0.465 RESID 113 (F): C 175.700 175.700 175.797 -0.097 RESID 113 (F): CA 58.800 58.800 57.608 1.192 RESID 113 (F): CB 43.480 43.480 42.601 0.879 RESID 113 (F): H 9.000 9.000 8.496 0.504 RESID 114 (G): N 116.550 116.550 111.076 5.474 RESID 114 (G): C 175.300 175.300 174.724 0.576 RESID 114 (G): CA 46.840 46.840 45.743 1.097 RESID 114 (G): H 8.410 8.410 8.928 -0.518 RESID 115 (G): N 105.640 105.640 106.300 -0.660 RESID 115 (G): C 174.200 174.200 173.838 0.362 RESID 115 (G): CA 44.890 44.890 44.982 -0.092 RESID 115 (G): H 8.560 8.560 8.209 0.351 RESID 116 (V): N 123.600 123.600 121.317 2.283 RESID 116 (V): HA 4.310 4.310 4.405 -0.095 RESID 116 (V): C 174.640 174.640 175.053 -0.413 RESID 116 (V): CA 62.250 62.250 60.805 1.445 RESID 116 (V): CB 34.170 34.170 34.158 0.012 RESID 116 (V): H 8.164 8.164 7.682 0.482 RESID 117 (T): N 123.270 123.270 124.340 -1.070 RESID 117 (T): HA 5.250 5.250 4.559 0.691 RESID 117 (T): C 173.800 173.800 173.556 0.244 RESID 117 (T): CA 61.900 61.900 61.805 0.095 RESID 117 (T): CB 70.450 70.450 68.530 1.920 RESID 117 (T): H 8.770 8.770 8.530 0.240 RESID 118 (L): N 132.800 132.800 129.726 3.074 RESID 118 (L): HA 4.880 4.880 4.438 0.442 RESID 118 (L): C 175.200 175.200 174.979 0.221 RESID 118 (L): CA 53.570 53.570 53.297 0.273 RESID 118 (L): CB 44.730 44.730 41.935 2.795 RESID 118 (L): H 9.700 9.700 7.987 1.713 RESID 119 (I): N 124.980 124.980 128.197 -3.217 RESID 119 (I): HA 5.240 5.240 4.263 0.977 RESID 119 (I): C 175.900 175.900 175.604 0.296 RESID 119 (I): CA 59.340 59.340 61.444 -2.103 RESID 119 (I): CB 39.550 39.550 37.781 1.769 RESID 119 (I): H 7.800 7.800 7.788 0.012 RESID 120 (R): N 126.110 126.110 127.551 -1.441 RESID 120 (R): HA 5.040 5.040 4.715 0.325 RESID 120 (R): C 175.300 175.300 174.476 0.824 RESID 120 (R): CA 54.990 54.990 54.532 0.458 RESID 120 (R): CB 34.760 34.760 33.689 1.071 RESID 120 (R): H 9.400 9.400 8.937 0.463 RESID 121 (R): N 126.600 126.600 123.650 2.950 RESID 121 (R): HA 5.350 5.350 4.534 0.816 RESID 121 (R): C 175.020 175.020 174.780 0.240 RESID 121 (R): CA 55.250 55.250 55.513 -0.263 RESID 121 (R): CB 31.830 31.830 31.811 0.019 RESID 121 (R): H 9.110 9.110 8.058 1.052 RESID 122 (S): N 118.200 118.200 118.664 -0.464 RESID 122 (S): HA 5.730 5.730 5.547 0.183 RESID 122 (S): C 173.010 173.010 173.325 -0.315 RESID 122 (S): CA 58.100 58.100 56.287 1.813 RESID 122 (S): CB 66.850 66.850 65.629 1.221 RESID 122 (S): H 9.290 9.290 9.032 0.258 RESID 123 (K): N 120.480 120.480 122.507 -2.027 RESID 123 (K): HA 5.780 5.780 5.092 0.688 RESID 123 (K): C 175.600 175.600 175.654 -0.054 RESID 123 (K): CA 54.130 54.130 54.977 -0.847 RESID 123 (K): CB 36.330 36.330 35.724 0.606 RESID 123 (K): H 8.650 8.650 8.778 -0.128 RESID 124 (R): N 124.980 124.980 125.098 -0.118 RESID 124 (R): HA 3.940 3.940 4.712 -0.772 RESID 124 (R): C 176.500 176.500 175.996 0.504 RESID 124 (R): CA 56.900 56.900 56.312 0.588 RESID 124 (R): CB 30.380 30.380 31.174 -0.794 RESID 124 (R): H 8.200 8.200 8.845 -0.645 N HA C CA CB H RESID 3 (S): -3.831 -0.143 -0.370 0.517 1.498 -0.137 RESID 4 (G): -0.789 ----- 0.386 -1.214 ----- 0.356 RESID 5 (T): 4.608 0.135 0.208 2.775 -1.298 0.562 RESID 6 (W): 1.188 -0.176 ----- -0.048 1.198 0.771 RESID 7 (Q): ----- 0.283 0.054 -0.587 2.174 ----- RESID 8 (V): 4.154 0.239 ----- 0.261 -0.482 -0.002 RESID 9 (Y): 1.420 0.285 1.663 0.625 0.602 0.736 RESID 10 (A): 1.029 0.258 -0.043 -0.360 0.944 -0.827 RESID 11 (Q): -1.010 0.847 -1.426 -0.804 3.803 0.106 RESID 12 (E): 3.442 0.228 -1.927 -0.282 1.340 0.778 RESID 13 (N): -3.247 0.062 0.393 0.741 0.150 0.163 RESID 14 (Y): -5.407 0.214 0.018 -2.301 0.479 -0.661 RESID 15 (E): 0.559 -0.474 0.092 1.658 -0.072 -0.108 RESID 16 (E): -0.899 -0.223 0.644 1.718 -0.937 0.766 RESID 17 (F): 3.637 -0.229 -0.708 2.504 1.440 0.547 RESID 18 (L): -1.465 0.223 0.251 0.051 0.181 0.529 RESID 19 (K): 0.298 -0.022 1.111 0.297 0.392 -0.068 RESID 20 (A): 5.076 -0.093 0.688 1.669 -1.092 0.697 RESID 21 (L): 0.197 -0.670 0.112 1.727 1.140 0.341 RESID 22 (A): -0.669 0.035 0.086 -0.387 -0.745 0.647 RESID 23 (L): -0.407 -0.047 -0.519 2.157 -1.064 -0.421 RESID 24 (P): ----- -0.020 0.069 0.481 0.165 ----- RESID 25 (E): -0.779 -0.086 -0.352 0.047 0.337 -0.122 RESID 26 (D): -1.448 -0.078 -0.340 0.321 -0.329 0.294 RESID 27 (L): 0.878 0.101 -0.216 0.670 -0.106 -0.159 RESID 28 (I): 1.847 -0.334 -0.313 1.761 -0.469 -0.192 RESID 29 (K): -1.218 -0.210 1.639 1.475 0.031 0.431 RESID 30 (M): -0.946 -0.105 -0.476 -0.571 -0.367 -0.231 RESID 31 (A): -1.771 0.115 ----- -1.573 0.812 -0.143 RESID 32 (R): 6.080 0.164 -0.606 2.677 0.769 0.077 RESID 33 (D): -0.492 0.248 0.201 0.643 -0.293 0.300 RESID 34 (I): -2.381 0.090 0.597 -0.566 0.376 -0.175 RESID 35 (K): 3.036 -0.168 -0.679 -0.181 0.817 0.458 RESID 36 (P): ----- -0.013 ----- 1.060 -0.061 ----- RESID 37 (I): ----- 0.465 0.467 1.168 0.303 ----- RESID 38 (V): -0.283 0.841 0.065 -0.709 2.911 0.434 RESID 39 (E): -0.528 0.775 1.167 -1.856 0.636 1.361 RESID 40 (I): 0.199 -0.095 2.724 2.073 -2.150 0.996 RESID 41 (Q): 1.416 -0.159 0.651 1.091 -0.139 0.506 RESID 42 (Q): 3.435 -0.056 -0.405 -0.386 -0.928 -0.195 RESID 43 (K): 5.307 -0.014 0.004 -0.549 -0.195 0.383 RESID 44 (G): 3.884 ----- -0.118 0.731 ----- 0.284 RESID 45 (D): 3.900 -0.184 -0.045 0.479 -1.817 0.702 RESID 46 (D): -1.209 -0.519 0.595 -0.416 -1.857 0.438 RESID 47 (F): 1.553 0.006 1.811 0.615 1.564 0.217 RESID 48 (V): -0.053 -0.019 0.811 1.745 2.155 -0.645 RESID 49 (V): -2.705 0.595 0.192 -0.598 1.962 0.034 RESID 50 (T): 2.327 0.537 0.013 -0.401 1.537 0.270 RESID 51 (S): -1.256 0.627 0.047 0.097 1.838 0.100 RESID 52 (K): -3.021 0.890 -0.091 0.011 2.975 1.243 RESID 53 (T): -0.002 0.257 0.228 0.535 -0.930 0.892 RESID 54 (P): ----- -0.245 0.915 2.989 1.054 ----- RESID 55 (R): -4.217 -0.013 -0.600 -0.042 0.641 0.471 RESID 56 (Q): -2.726 0.285 0.014 0.191 0.618 -0.913 RESID 57 (T): -2.345 0.623 -0.657 -1.648 2.111 0.005 RESID 58 (V): -3.236 0.203 -0.453 -0.649 1.651 -0.213 RESID 59 (T): 1.989 0.349 -0.306 0.614 1.545 0.272 RESID 60 (N): -1.732 0.188 -0.342 0.109 2.521 0.030 RESID 61 (S): -2.129 -0.050 0.144 0.254 -0.689 0.232 RESID 62 (F): -0.654 0.059 -0.220 0.281 -0.359 -0.282 RESID 63 (T): 3.474 0.233 0.995 -0.054 1.374 0.769 RESID 64 (L): -1.498 0.433 -0.465 -0.254 0.450 0.047 RESID 65 (G): -5.324 ----- 0.355 0.839 ----- -0.009 RESID 66 (K): 0.989 0.200 0.223 -0.653 -0.898 0.044 RESID 67 (E): 4.617 -0.269 -0.535 2.523 0.276 0.172 RESID 68 (A): 1.525 0.210 0.575 0.254 -0.376 0.249 RESID 69 (D): -1.496 0.195 -1.544 0.488 0.555 -0.267 RESID 70 (I): 3.703 -0.205 1.171 -1.868 -1.095 0.450 RESID 71 (T): 4.471 0.515 -0.045 -0.104 0.188 0.969 RESID 72 (T): -5.367 0.113 1.287 -1.677 0.962 0.252 RESID 73 (M): -4.700 0.011 0.289 0.672 2.327 1.574 RESID 74 (D): -2.365 0.308 -0.820 -1.672 -2.304 0.651 RESID 75 (G): -0.164 ----- 1.417 1.585 ----- -0.060 RESID 76 (K): 2.255 -0.211 0.268 0.944 -2.207 0.424 RESID 77 (K): -2.534 0.654 0.256 -0.866 0.613 -0.279 RESID 78 (L): -1.729 0.104 0.188 -0.797 0.263 0.867 RESID 79 (K): -1.140 0.525 1.360 -0.064 2.965 -0.047 RESID 80 (C): -8.396 -0.062 -0.413 -0.909 15.977 -0.272 RESID 81 (T): -3.407 -0.337 -0.485 0.579 0.403 0.068 RESID 82 (V): 6.439 0.151 -0.431 0.151 0.052 1.741 RESID 83 (H): 2.223 0.238 0.812 1.240 0.841 0.229 RESID 84 (L): -3.367 0.415 0.836 -0.322 1.922 0.368 RESID 85 (A): -1.321 0.016 0.168 0.042 -0.022 0.268 RESID 86 (N): ----- 0.100 0.065 0.109 -0.071 ----- RESID 87 (G): 2.198 ----- -0.187 0.396 ----- 0.097 RESID 88 (K): 0.976 0.284 1.332 0.465 -0.061 0.183 RESID 89 (L): 1.406 0.196 1.911 0.986 0.766 0.726 RESID 90 (V): -2.873 1.211 1.184 -0.926 3.017 0.358 RESID 91 (C): -6.188 0.548 -0.571 -1.433 16.588 0.184 RESID 92 (K): 2.763 0.308 -1.382 -0.093 2.164 1.252 RESID 93 (S): -2.233 -0.054 -0.527 -1.604 1.821 0.007 RESID 94 (E): -0.495 -0.270 0.870 1.513 -0.426 0.252 RESID 95 (K): -3.568 0.292 1.142 0.207 2.309 0.498 RESID 96 (F): -3.666 1.139 -0.077 0.227 1.789 -0.263 RESID 97 (S): -1.557 0.464 0.376 -0.573 1.175 0.254 RESID 98 (H): 1.212 0.106 1.351 1.631 3.331 0.233 RESID 99 (E): -1.741 0.526 0.555 0.190 0.869 -0.668 RESID 101 (E): 1.049 0.417 ----- -0.514 1.612 0.400 RESID 102 (V): -1.088 0.345 -0.879 -0.201 1.450 0.245 RESID 103 (K): -0.031 0.006 0.137 1.193 1.812 -0.052 RESID 104 (G): 2.705 ----- -0.193 0.835 ----- 0.689 RESID 105 (N): 1.818 0.101 ----- 0.190 -0.830 0.666 RESID 106 (E): 0.974 0.506 ----- 0.268 -0.844 0.438 RESID 107 (M): 0.648 0.022 ----- -0.765 1.176 -0.086 RESID 108 (V): -0.643 0.721 ----- 0.297 2.972 0.108 RESID 109 (E): 0.652 -0.057 -0.765 0.179 1.084 -0.168 RESID 110 (T): 1.880 0.220 1.681 0.282 -0.247 0.039 RESID 111 (I): 5.000 0.610 -0.432 1.100 0.361 1.503 RESID 112 (T): 4.974 0.999 1.320 -0.871 0.782 1.477 RESID 113 (F): 0.432 0.465 -0.097 1.192 0.879 0.504 RESID 114 (G): 5.474 ----- 0.576 1.097 ----- -0.518 RESID 115 (G): -0.660 ----- 0.362 -0.092 ----- 0.351 RESID 116 (V): 2.283 -0.095 -0.413 1.445 0.012 0.482 RESID 117 (T): -1.070 0.691 0.244 0.095 1.920 0.240 RESID 118 (L): 3.074 0.442 0.221 0.273 2.795 1.713 RESID 119 (I): -3.217 0.977 0.296 -2.103 1.769 0.012 RESID 120 (R): -1.441 0.325 0.824 0.458 1.071 0.463 RESID 121 (R): 2.950 0.816 0.240 -0.263 0.019 1.052 RESID 122 (S): -0.464 0.183 -0.315 1.813 1.221 0.258 RESID 123 (K): -2.027 0.688 -0.054 -0.847 0.606 -0.128 RESID 124 (R): -0.118 -0.772 0.504 0.588 -0.794 -0.645 DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 115 Average Difference: -0.042 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 129 Average Difference: -0.191 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.780 ppm Count: 113 Average Difference: -0.189 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 122 Average Difference: -0.267 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 2.566 ppm Count: 114 Average Difference: -0.908 +/- 2.411 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 115 Average Difference: -0.281 +/- 0.512 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): HA 4.460 4.460 4.868 -0.408 RESID 2 (F): C 175.900 175.900 177.179 -1.279 RESID 2 (F): CA 61.170 61.170 58.908 2.262 RESID 2 (F): CB 40.690 40.690 39.769 0.921 RESID 3 (S): N 111.380 111.380 115.326 -3.946 RESID 3 (S): HA 4.420 4.420 4.282 0.138 RESID 3 (S): C 174.700 174.700 174.784 -0.084 RESID 3 (S): CA 60.000 60.000 59.768 0.232 RESID 3 (S): CB 64.140 64.140 62.571 1.569 RESID 3 (S): H 7.968 7.968 8.456 -0.488 RESID 4 (G): N 111.480 111.480 111.972 -0.492 RESID 4 (G): C 171.800 171.800 171.295 0.505 RESID 4 (G): CA 44.150 44.150 45.559 -1.409 RESID 4 (G): H 9.080 9.080 8.782 0.298 RESID 5 (T): N 117.770 117.770 113.307 4.463 RESID 5 (T): HA 4.980 4.980 5.076 -0.096 RESID 5 (T): C 173.190 173.190 172.779 0.411 RESID 5 (T): CA 62.930 62.930 61.004 1.926 RESID 5 (T): CB 69.310 69.310 70.431 -1.121 RESID 5 (T): H 8.270 8.270 7.667 0.603 RESID 6 (W): N 127.500 127.500 126.071 1.429 RESID 6 (W): HA 5.130 5.130 5.542 -0.412 RESID 6 (W): CA 55.300 55.300 55.545 -0.245 RESID 6 (W): CB 32.290 32.290 31.969 0.321 RESID 6 (W): H 9.560 9.560 8.883 0.677 RESID 7 (Q): HA 4.970 4.970 4.764 0.206 RESID 7 (Q): C 175.900 175.900 175.384 0.516 RESID 7 (Q): CA 54.720 54.720 54.804 -0.084 RESID 7 (Q): CB 32.400 32.400 31.368 1.032 RESID 8 (V): N 131.400 131.400 123.127 8.273 RESID 8 (V): HA 4.450 4.450 5.165 -0.715 RESID 8 (V): CA 63.500 63.500 59.708 3.792 RESID 8 (V): CB 32.300 32.300 33.130 -0.830 RESID 8 (V): H 8.270 8.270 8.447 -0.177 RESID 9 (Y): N 123.300 123.300 119.680 3.620 RESID 9 (Y): HA 5.140 5.140 4.931 0.209 RESID 9 (Y): C 174.600 174.600 173.088 1.512 RESID 9 (Y): CA 56.600 56.600 56.378 0.222 RESID 9 (Y): CB 40.880 40.880 40.443 0.438 RESID 9 (Y): H 9.570 9.570 8.942 0.628 RESID 10 (A): N 125.800 125.800 129.127 -3.327 RESID 10 (A): HA 4.680 4.680 4.686 -0.006 RESID 10 (A): C 175.200 175.200 175.832 -0.632 RESID 10 (A): CA 51.780 51.780 52.323 -0.543 RESID 10 (A): CB 22.070 22.070 21.278 0.792 RESID 10 (A): H 7.330 7.330 8.163 -0.833 RESID 11 (Q): N 118.300 118.300 118.787 -0.487 RESID 11 (Q): HA 5.370 5.370 4.577 0.793 RESID 11 (Q): C 174.700 174.700 174.832 -0.132 RESID 11 (Q): CA 54.460 54.460 55.186 -0.726 RESID 11 (Q): CB 32.870 32.870 28.958 3.912 RESID 11 (Q): H 8.700 8.700 8.634 0.066 RESID 12 (E): N 123.800 123.800 121.435 2.365 RESID 12 (E): HA 4.600 4.600 4.502 0.098 RESID 12 (E): C 175.700 175.700 176.833 -1.133 RESID 12 (E): CA 55.300 55.300 55.355 -0.055 RESID 12 (E): CB 31.760 31.760 30.242 1.518 RESID 12 (E): H 9.130 9.130 8.598 0.532 RESID 13 (N): N 117.550 117.550 119.934 -2.384 RESID 13 (N): HA 4.790 4.790 4.709 0.081 RESID 13 (N): C 175.600 175.600 174.648 0.952 RESID 13 (N): CA 54.100 54.100 53.482 0.618 RESID 13 (N): CB 37.100 37.100 36.583 0.517 RESID 13 (N): H 9.130 9.130 8.851 0.279 RESID 14 (Y): N 118.280 118.280 123.885 -5.605 RESID 14 (Y): HA 4.360 4.360 4.419 -0.059 RESID 14 (Y): C 176.500 176.500 176.613 -0.113 RESID 14 (Y): CA 60.590 60.590 62.026 -1.436 RESID 14 (Y): CB 39.450 39.450 39.863 -0.413 RESID 14 (Y): H 7.900 7.900 8.530 -0.630 RESID 15 (E): N 118.600 118.600 119.091 -0.491 RESID 15 (E): HA 3.550 3.550 4.084 -0.534 RESID 15 (E): C 178.500 178.500 178.550 -0.050 RESID 15 (E): CA 61.170 61.170 60.014 1.156 RESID 15 (E): CB 28.700 28.700 28.869 -0.169 RESID 15 (E): H 8.960 8.960 9.133 -0.173 RESID 16 (E): N 118.800 118.800 119.127 -0.327 RESID 16 (E): HA 3.880 3.880 4.129 -0.249 RESID 16 (E): C 178.600 178.600 178.450 0.150 RESID 16 (E): CA 60.300 60.300 58.785 1.515 RESID 16 (E): CB 28.600 28.600 29.191 -0.591 RESID 16 (E): H 9.090 9.090 8.562 0.528 RESID 17 (F): N 124.200 124.200 121.021 3.179 RESID 17 (F): HA 3.960 3.960 4.283 -0.323 RESID 17 (F): C 176.400 176.400 177.046 -0.646 RESID 17 (F): CA 62.350 62.350 59.586 2.764 RESID 17 (F): CB 40.380 40.380 38.861 1.519 RESID 17 (F): H 8.410 8.410 7.516 0.894 RESID 18 (L): N 116.400 116.400 118.825 -2.425 RESID 18 (L): HA 3.780 3.780 3.516 0.264 RESID 18 (L): C 178.800 178.800 178.636 0.164 RESID 18 (L): CA 58.240 58.240 57.830 0.410 RESID 18 (L): CB 41.220 41.220 41.181 0.039 RESID 18 (L): H 8.200 8.200 7.761 0.439 RESID 19 (K): N 116.590 116.590 117.031 -0.441 RESID 19 (K): HA 4.040 4.040 4.071 -0.031 RESID 19 (K): C 179.800 179.800 178.326 1.474 RESID 19 (K): CA 58.820 58.820 58.744 0.076 RESID 19 (K): CB 32.150 32.150 32.115 0.035 RESID 19 (K): H 7.790 7.790 7.598 0.192 RESID 20 (A): N 126.110 126.110 119.538 6.572 RESID 20 (A): HA 4.160 4.160 4.283 -0.123 RESID 20 (A): C 178.600 178.600 178.293 0.307 RESID 20 (A): CA 55.300 55.300 53.654 1.646 RESID 20 (A): CB 17.700 17.700 18.781 -1.081 RESID 20 (A): H 7.990 7.990 7.132 0.858 RESID 21 (L): N 117.110 117.110 117.086 0.024 RESID 21 (L): HA 3.688 3.688 4.205 -0.517 RESID 21 (L): C 176.100 176.100 175.987 0.113 RESID 21 (L): CA 55.400 55.400 53.794 1.607 RESID 21 (L): CB 42.700 42.700 41.576 1.124 RESID 21 (L): H 7.380 7.380 6.980 0.400 RESID 22 (A): N 118.800 118.800 118.948 -0.148 RESID 22 (A): HA 3.985 3.985 3.956 0.029 RESID 22 (A): C 177.000 177.000 177.017 -0.017 RESID 22 (A): CA 52.370 52.370 52.701 -0.331 RESID 22 (A): CB 15.960 15.960 16.668 -0.708 RESID 22 (A): H 7.920 7.920 7.168 0.752 RESID 23 (L): N 118.470 118.470 119.294 -0.824 RESID 23 (L): HA 4.425 4.425 4.496 -0.071 RESID 23 (L): C 174.500 174.500 175.240 -0.740 RESID 23 (L): CA 54.130 54.130 52.153 1.977 RESID 23 (L): CB 41.220 41.220 42.433 -1.213 RESID 23 (L): H 6.950 6.950 7.601 -0.651 RESID 24 (P): HA 4.475 4.475 4.576 -0.101 RESID 24 (P): C 177.500 177.500 177.645 -0.145 RESID 24 (P): CA 62.940 62.940 62.376 0.564 RESID 24 (P): CB 32.600 32.600 32.313 0.286 RESID 25 (E): N 122.500 122.500 124.797 -2.297 RESID 25 (E): HA 3.860 3.860 3.786 0.074 RESID 25 (E): C 177.900 177.900 177.913 -0.013 RESID 25 (E): CA 60.100 60.100 59.968 0.132 RESID 25 (E): CB 29.690 29.690 28.675 1.015 RESID 25 (E): H 8.840 8.840 8.866 -0.026 RESID 26 (D): N 117.110 117.110 118.990 -1.880 RESID 26 (D): HA 4.360 4.360 4.372 -0.012 RESID 26 (D): C 177.900 177.900 178.146 -0.246 RESID 26 (D): CA 57.080 57.080 56.640 0.440 RESID 26 (D): CB 40.040 40.040 40.284 -0.244 RESID 26 (D): H 8.920 8.920 8.650 0.270 RESID 27 (L): N 121.990 121.990 120.667 1.323 RESID 27 (L): HA 4.270 4.270 4.202 0.068 RESID 27 (L): C 178.070 178.070 178.501 -0.431 RESID 27 (L): CA 57.650 57.650 57.201 0.449 RESID 27 (L): CB 42.230 42.230 42.379 -0.149 RESID 27 (L): H 7.220 7.220 7.384 -0.164 RESID 28 (I): N 120.350 120.350 119.667 0.683 RESID 28 (I): HA 3.317 3.317 3.590 -0.273 RESID 28 (I): C 177.400 177.400 178.268 -0.868 RESID 28 (I): CA 67.040 67.040 65.439 1.601 RESID 28 (I): CB 37.110 37.110 37.524 -0.414 RESID 28 (I): H 7.900 7.900 8.054 -0.154 RESID 29 (K): N 117.110 117.110 116.761 0.349 RESID 29 (K): HA 3.947 3.947 4.117 -0.170 RESID 29 (K): C 178.900 178.900 177.670 1.230 RESID 29 (K): CA 60.000 60.000 58.991 1.009 RESID 29 (K): CB 32.390 32.390 32.607 -0.217 RESID 29 (K): H 7.850 7.850 7.759 0.091 RESID 30 (M): N 117.110 117.110 115.368 1.742 RESID 30 (M): HA 4.320 4.320 4.702 -0.382 RESID 30 (M): C 177.500 177.500 178.288 -0.788 RESID 30 (M): CA 57.650 57.650 57.365 0.285 RESID 30 (M): CB 32.970 32.970 33.757 -0.787 RESID 30 (M): H 7.450 7.450 7.576 -0.126 RESID 31 (A): N 120.480 120.480 123.396 -2.916 RESID 31 (A): HA 4.270 4.270 4.155 0.115 RESID 31 (A): CA 53.545 53.545 55.121 -1.576 RESID 31 (A): CB 19.290 19.290 18.621 0.669 RESID 31 (A): H 8.420 8.420 8.935 -0.515 RESID 32 (R): N 122.170 122.170 115.900 6.270 RESID 32 (R): HA 4.109 4.109 3.739 0.370 RESID 32 (R): C 176.500 176.500 176.178 0.322 RESID 32 (R): CA 61.170 61.170 58.132 3.038 RESID 32 (R): CB 30.600 30.600 29.819 0.781 RESID 32 (R): H 7.770 7.770 7.594 0.176 RESID 33 (D): N 116.550 116.550 117.665 -1.115 RESID 33 (D): HA 4.920 4.920 4.745 0.175 RESID 33 (D): C 175.900 175.900 174.840 1.060 RESID 33 (D): CA 54.130 54.130 53.370 0.760 RESID 33 (D): CB 41.760 41.760 42.533 -0.773 RESID 33 (D): H 8.330 8.330 7.550 0.780 RESID 34 (I): N 120.060 120.060 122.070 -2.010 RESID 34 (I): HA 4.120 4.120 4.389 -0.269 RESID 34 (I): C 176.100 176.100 174.307 1.793 RESID 34 (I): CA 61.170 61.170 60.800 0.370 RESID 34 (I): CB 37.860 37.860 40.050 -2.189 RESID 34 (I): H 7.240 7.240 7.733 -0.493 RESID 35 (K): N 131.170 131.170 127.847 3.323 RESID 35 (K): HA 4.700 4.700 4.884 -0.184 RESID 35 (K): C 173.700 173.700 174.481 -0.781 RESID 35 (K): CA 52.970 52.970 53.582 -0.612 RESID 35 (K): CB 32.750 32.750 32.180 0.570 RESID 35 (K): H 8.980 8.980 8.516 0.464 RESID 36 (P): HA 4.510 4.510 4.436 0.074 RESID 36 (P): CA 63.523 63.523 62.502 1.021 RESID 36 (P): CB 32.840 32.840 32.486 0.354 RESID 37 (I): HA 4.920 4.920 4.148 0.772 RESID 37 (I): C 175.500 175.500 175.492 0.008 RESID 37 (I): CA 60.588 60.588 60.553 0.035 RESID 37 (I): CB 40.630 40.630 39.141 1.489 RESID 38 (V): N 129.000 129.000 129.828 -0.828 RESID 38 (V): HA 5.120 5.120 4.337 0.783 RESID 38 (V): C 175.100 175.100 175.167 -0.067 RESID 38 (V): CA 61.176 61.176 60.886 0.290 RESID 38 (V): CB 34.850 34.850 31.583 3.267 RESID 38 (V): H 9.540 9.540 9.093 0.447 RESID 39 (E): N 128.350 128.350 129.034 -0.684 RESID 39 (E): HA 5.440 5.440 4.563 0.877 RESID 39 (E): C 176.000 176.000 174.812 1.188 RESID 39 (E): CA 54.720 54.720 56.957 -2.237 RESID 39 (E): CB 32.410 32.410 31.084 1.326 RESID 39 (E): H 9.590 9.590 8.317 1.273 RESID 40 (I): N 126.110 126.110 125.690 0.420 RESID 40 (I): HA 5.050 5.050 5.300 -0.250 RESID 40 (I): C 175.800 175.800 173.128 2.672 RESID 40 (I): CA 61.330 61.330 58.860 2.470 RESID 40 (I): CB 40.160 40.160 42.181 -2.022 RESID 40 (I): H 9.630 9.630 8.767 0.863 RESID 41 (Q): N 128.360 128.360 127.621 0.739 RESID 41 (Q): HA 4.720 4.720 4.794 -0.074 RESID 41 (Q): C 173.900 173.900 173.241 0.659 RESID 41 (Q): CA 54.940 54.940 53.827 1.113 RESID 41 (Q): CB 31.820 31.820 31.669 0.151 RESID 41 (Q): H 9.270 9.270 8.277 0.993 RESID 42 (Q): N 126.110 126.110 122.507 3.603 RESID 42 (Q): HA 4.380 4.380 4.725 -0.345 RESID 42 (Q): C 174.700 174.700 174.933 -0.233 RESID 42 (Q): CA 54.150 54.150 54.291 -0.141 RESID 42 (Q): CB 30.000 30.000 30.593 -0.593 RESID 42 (Q): H 8.250 8.250 8.370 -0.120 RESID 43 (K): N 130.610 130.610 125.665 4.945 RESID 43 (K): HA 4.460 4.460 4.523 -0.063 RESID 43 (K): C 176.030 176.030 176.131 -0.101 RESID 43 (K): CA 55.306 55.306 55.724 -0.418 RESID 43 (K): CB 33.270 33.270 33.128 0.142 RESID 43 (K): H 8.820 8.820 8.843 -0.023 RESID 44 (G): N 117.110 117.110 114.119 2.991 RESID 44 (G): C 174.300 174.300 174.609 -0.309 RESID 44 (G): CA 47.480 47.480 46.712 0.768 RESID 44 (G): H 8.940 8.940 8.719 0.221 RESID 45 (D): N 127.799 127.799 125.172 2.627 RESID 45 (D): HA 4.870 4.870 5.047 -0.177 RESID 45 (D): C 174.700 174.700 175.126 -0.426 RESID 45 (D): CA 54.719 54.719 54.350 0.369 RESID 45 (D): CB 41.270 41.270 42.784 -1.514 RESID 45 (D): H 8.870 8.870 8.503 0.367 RESID 46 (D): N 120.480 120.480 121.587 -1.107 RESID 46 (D): HA 5.230 5.230 5.403 -0.173 RESID 46 (D): C 175.070 175.070 174.754 0.316 RESID 46 (D): CA 54.132 54.132 54.281 -0.149 RESID 46 (D): CB 41.570 41.570 42.090 -0.520 RESID 46 (D): H 8.060 8.060 7.762 0.298 RESID 47 (F): N 122.730 122.730 122.864 -0.134 RESID 47 (F): HA 5.090 5.090 5.296 -0.206 RESID 47 (F): C 176.400 176.400 174.724 1.676 RESID 47 (F): CA 56.420 56.420 55.208 1.212 RESID 47 (F): CB 44.150 44.150 42.918 1.232 RESID 47 (F): H 9.296 9.296 9.155 0.141 RESID 48 (V): N 121.690 121.690 121.684 0.006 RESID 48 (V): HA 4.500 4.500 4.372 0.128 RESID 48 (V): C 175.700 175.700 174.815 0.885 RESID 48 (V): CA 62.930 62.930 61.668 1.262 RESID 48 (V): CB 34.670 34.670 32.635 2.035 RESID 48 (V): H 8.520 8.520 8.839 -0.319 RESID 49 (V): N 127.200 127.200 129.971 -2.771 RESID 49 (V): HA 5.250 5.250 4.601 0.649 RESID 49 (V): C 175.700 175.700 175.627 0.073 RESID 49 (V): CA 61.180 61.180 61.478 -0.298 RESID 49 (V): CB 34.660 34.660 32.266 2.394 RESID 49 (V): H 9.330 9.330 9.330 -0.000 RESID 50 (T): N 128.500 128.500 126.165 2.335 RESID 50 (T): HA 5.430 5.430 4.627 0.803 RESID 50 (T): C 173.810 173.810 173.466 0.344 RESID 50 (T): CA 61.530 61.530 62.347 -0.817 RESID 50 (T): CB 70.760 70.760 69.323 1.437 RESID 50 (T): H 9.730 9.730 9.385 0.345 RESID 51 (S): N 122.730 122.730 123.100 -0.370 RESID 51 (S): HA 5.430 5.430 4.887 0.543 RESID 51 (S): C 173.800 173.800 173.700 0.100 RESID 51 (S): CA 57.060 57.060 56.647 0.413 RESID 51 (S): CB 64.550 64.550 63.806 0.744 RESID 51 (S): H 9.190 9.190 8.659 0.531 RESID 52 (K): N 125.550 125.550 128.053 -2.503 RESID 52 (K): HA 5.310 5.310 4.579 0.731 RESID 52 (K): C 175.900 175.900 175.627 0.273 RESID 52 (K): CA 56.120 56.120 55.640 0.480 RESID 52 (K): CB 36.130 36.130 34.076 2.054 RESID 52 (K): H 9.490 9.490 8.697 0.793 RESID 53 (T): N 115.980 115.980 118.456 -2.476 RESID 53 (T): HA 5.024 5.024 4.668 0.356 RESID 53 (T): C 173.400 173.400 172.649 0.751 RESID 53 (T): CA 59.140 59.140 58.858 0.282 RESID 53 (T): CB 69.300 69.300 69.942 -0.642 RESID 53 (T): H 8.760 8.760 8.331 0.429 RESID 54 (P): HA 4.350 4.350 4.507 -0.157 RESID 54 (P): C 177.200 177.200 176.808 0.392 RESID 54 (P): CA 66.458 66.458 64.188 2.270 RESID 54 (P): CB 32.400 32.400 32.080 0.320 RESID 55 (R): N 111.480 111.480 115.364 -3.884 RESID 55 (R): HA 4.510 4.510 4.554 -0.044 RESID 55 (R): C 175.800 175.800 175.985 -0.185 RESID 55 (R): CA 55.893 55.893 56.263 -0.370 RESID 55 (R): CB 32.520 32.520 33.008 -0.488 RESID 55 (R): H 8.010 8.010 7.661 0.349 RESID 56 (Q): N 118.230 118.230 119.146 -0.916 RESID 56 (Q): HA 4.830 4.830 4.493 0.337 RESID 56 (Q): C 174.200 174.200 174.460 -0.260 RESID 56 (Q): CA 55.610 55.610 55.286 0.324 RESID 56 (Q): CB 32.880 32.880 30.949 1.931 RESID 56 (Q): H 7.530 7.530 8.174 -0.644 RESID 57 (T): N 120.480 120.480 121.437 -0.957 RESID 57 (T): HA 5.330 5.330 4.741 0.589 RESID 57 (T): C 174.000 174.000 174.062 -0.062 RESID 57 (T): CA 61.760 61.760 61.983 -0.223 RESID 57 (T): CB 71.500 71.500 69.365 2.135 RESID 57 (T): H 8.610 8.610 8.482 0.128 RESID 58 (V): N 125.200 125.200 123.788 1.412 RESID 58 (V): HA 4.540 4.540 4.769 -0.229 RESID 58 (V): C 174.400 174.400 173.749 0.651 RESID 58 (V): CA 61.170 61.170 59.847 1.323 RESID 58 (V): CB 35.560 35.560 35.115 0.445 RESID 58 (V): H 8.830 8.830 8.720 0.110 RESID 59 (T): N 125.500 125.500 116.246 9.254 RESID 59 (T): HA 5.260 5.260 4.854 0.406 RESID 59 (T): C 173.400 173.400 173.476 -0.076 RESID 59 (T): CA 61.980 61.980 60.240 1.740 RESID 59 (T): CB 71.150 71.150 69.813 1.337 RESID 59 (T): H 8.870 8.870 8.182 0.688 RESID 60 (N): N 124.700 124.700 127.053 -2.353 RESID 60 (N): HA 5.270 5.270 5.108 0.162 RESID 60 (N): C 173.300 173.300 173.591 -0.291 RESID 60 (N): CA 53.000 53.000 52.726 0.274 RESID 60 (N): CB 44.700 44.700 41.959 2.741 RESID 60 (N): H 9.180 9.180 8.977 0.203 RESID 61 (S): N 115.980 115.980 119.199 -3.219 RESID 61 (S): HA 5.430 5.430 5.518 -0.088 RESID 61 (S): C 173.300 173.300 173.439 -0.139 RESID 61 (S): CA 57.060 57.060 56.767 0.293 RESID 61 (S): CB 65.590 65.590 65.739 -0.149 RESID 61 (S): H 8.840 8.840 8.724 0.116 RESID 62 (F): N 117.670 117.670 118.433 -0.763 RESID 62 (F): HA 5.020 5.020 4.886 0.134 RESID 62 (F): C 173.100 173.100 173.122 -0.022 RESID 62 (F): CA 56.590 56.590 56.639 -0.049 RESID 62 (F): CB 40.030 40.030 40.443 -0.413 RESID 62 (F): H 8.235 8.235 8.665 -0.430 RESID 63 (T): N 119.920 119.920 115.600 4.320 RESID 63 (T): HA 5.500 5.500 5.159 0.341 RESID 63 (T): C 175.600 175.600 174.590 1.010 RESID 63 (T): CA 61.170 61.170 61.285 -0.115 RESID 63 (T): CB 72.320 72.320 71.474 0.846 RESID 63 (T): H 9.650 9.650 8.369 1.281 RESID 64 (L): N 126.300 126.300 127.805 -1.505 RESID 64 (L): HA 4.430 4.430 3.882 0.548 RESID 64 (L): C 178.000 178.000 178.492 -0.492 RESID 64 (L): CA 56.100 56.100 56.178 -0.078 RESID 64 (L): CB 41.330 41.330 41.001 0.329 RESID 64 (L): H 9.280 9.280 9.140 0.140 RESID 65 (G): N 107.520 107.520 113.269 -5.749 RESID 65 (G): C 173.800 173.800 173.748 0.052 RESID 65 (G): CA 45.780 45.780 45.099 0.681 RESID 65 (G): H 9.110 9.110 8.621 0.489 RESID 66 (K): N 121.600 121.600 121.875 -0.275 RESID 66 (K): HA 4.780 4.780 4.566 0.214 RESID 66 (K): C 175.600 175.600 175.013 0.587 RESID 66 (K): CA 54.100 54.100 54.845 -0.745 RESID 66 (K): CB 34.620 34.620 33.909 0.711 RESID 66 (K): H 7.910 7.910 7.879 0.031 RESID 67 (E): N 129.400 129.400 126.438 2.962 RESID 67 (E): HA 4.070 4.070 4.195 -0.125 RESID 67 (E): C 175.030 175.030 175.628 -0.598 RESID 67 (E): CA 59.220 59.220 57.538 1.682 RESID 67 (E): CB 30.400 30.400 30.200 0.200 RESID 67 (E): H 8.940 8.940 8.714 0.226 RESID 68 (A): N 130.940 130.940 129.621 1.319 RESID 68 (A): HA 4.900 4.900 4.801 0.099 RESID 68 (A): C 176.000 176.000 175.109 0.891 RESID 68 (A): CA 51.000 51.000 50.767 0.233 RESID 68 (A): CB 22.440 22.440 22.783 -0.343 RESID 68 (A): H 8.660 8.660 8.096 0.564 RESID 69 (D): N 120.500 120.500 120.397 0.103 RESID 69 (D): HA 5.000 5.000 5.165 -0.165 RESID 69 (D): C 174.400 174.400 176.282 -1.882 RESID 69 (D): CA 54.670 54.670 53.675 0.995 RESID 69 (D): CB 41.930 41.930 41.595 0.335 RESID 69 (D): H 8.330 8.330 8.497 -0.167 RESID 70 (I): N 125.540 125.540 118.369 7.171 RESID 70 (I): HA 4.510 4.510 4.624 -0.114 RESID 70 (I): C 175.300 175.300 174.576 0.724 RESID 70 (I): CA 57.690 57.690 59.083 -1.393 RESID 70 (I): CB 40.040 40.040 41.583 -1.543 RESID 70 (I): H 8.850 8.850 9.036 -0.186 RESID 71 (T): N 123.860 123.860 117.044 6.816 RESID 71 (T): HA 5.240 5.240 5.061 0.179 RESID 71 (T): C 174.600 174.600 173.699 0.901 RESID 71 (T): CA 61.610 61.610 61.057 0.553 RESID 71 (T): CB 70.370 70.370 70.840 -0.470 RESID 71 (T): H 9.460 9.460 8.173 1.287 RESID 72 (T): N 115.980 115.980 119.237 -3.257 RESID 72 (T): HA 4.550 4.550 4.674 -0.124 RESID 72 (T): C 177.300 177.300 176.014 1.286 RESID 72 (T): CA 60.550 60.550 59.152 1.398 RESID 72 (T): CB 70.710 70.710 69.599 1.111 RESID 72 (T): H 8.700 8.700 8.384 0.316 RESID 73 (M): N 119.830 119.830 123.430 -3.600 RESID 73 (M): HA 4.110 4.110 4.268 -0.158 RESID 73 (M): C 176.200 176.200 176.584 -0.384 RESID 73 (M): CA 58.900 58.900 58.178 0.722 RESID 73 (M): CB 34.760 34.760 32.562 2.198 RESID 73 (M): H 10.360 10.360 8.686 1.674 RESID 74 (D): N 112.220 112.220 119.104 -6.884 RESID 74 (D): HA 4.800 4.800 4.475 0.325 RESID 74 (D): C 175.600 175.600 177.176 -1.576 RESID 74 (D): CA 52.630 52.630 54.702 -2.072 RESID 74 (D): CB 38.870 38.870 41.388 -2.518 RESID 74 (D): H 8.680 8.680 7.657 1.023 RESID 75 (G): N 108.040 108.040 106.709 1.331 RESID 75 (G): C 175.000 175.000 173.637 1.363 RESID 75 (G): CA 46.400 46.400 44.772 1.628 RESID 75 (G): H 7.600 7.600 7.692 -0.092 RESID 76 (K): N 120.500 120.500 119.976 0.524 RESID 76 (K): HA 4.440 4.440 4.549 -0.109 RESID 76 (K): C 175.400 175.400 175.398 0.002 RESID 76 (K): CA 55.240 55.240 54.897 0.343 RESID 76 (K): CB 33.500 33.500 35.614 -2.114 RESID 76 (K): H 8.260 8.260 7.639 0.621 RESID 77 (K): N 119.300 119.300 122.453 -3.153 RESID 77 (K): HA 5.370 5.370 4.956 0.414 RESID 77 (K): C 176.100 176.100 175.939 0.161 RESID 77 (K): CA 54.360 54.360 55.243 -0.883 RESID 77 (K): CB 32.840 32.840 32.391 0.449 RESID 77 (K): H 8.130 8.130 8.456 -0.326 RESID 78 (L): N 123.860 123.860 125.447 -1.587 RESID 78 (L): HA 4.910 4.910 4.923 -0.013 RESID 78 (L): C 175.600 175.600 175.979 -0.379 RESID 78 (L): CA 53.170 53.170 53.443 -0.273 RESID 78 (L): CB 45.780 45.780 45.877 -0.097 RESID 78 (L): H 9.028 9.028 8.508 0.520 RESID 79 (K): N 119.280 119.280 121.111 -1.831 RESID 79 (K): HA 5.615 5.615 4.918 0.697 RESID 79 (K): C 176.600 176.600 175.540 1.060 RESID 79 (K): CA 55.000 55.000 55.417 -0.417 RESID 79 (K): CB 36.850 36.850 33.126 3.724 RESID 79 (K): H 8.240 8.240 8.421 -0.181 RESID 80 (C): N 115.980 115.980 126.461 -10.481 RESID 80 (C): HA 4.700 4.700 4.676 0.024 RESID 80 (C): C 173.500 173.500 175.167 -1.667 RESID 80 (C): CA 56.500 56.500 57.860 -1.360 RESID 80 (C): CB 45.700 45.700 26.543 19.157 RESID 80 (C): H 8.306 8.306 8.610 -0.304 RESID 81 (T): N 122.000 122.000 127.131 -5.131 RESID 81 (T): HA 4.303 4.303 4.400 -0.097 RESID 81 (T): C 173.100 173.100 173.666 -0.566 RESID 81 (T): CA 62.460 62.460 61.791 0.669 RESID 81 (T): CB 68.200 68.200 67.955 0.245 RESID 81 (T): H 8.840 8.840 8.631 0.209 RESID 82 (V): N 132.160 132.160 124.782 7.378 RESID 82 (V): HA 4.449 4.449 4.653 -0.204 RESID 82 (V): C 175.100 175.100 174.268 0.832 RESID 82 (V): CA 61.760 61.760 60.248 1.512 RESID 82 (V): CB 31.200 31.200 34.180 -2.980 RESID 82 (V): H 9.520 9.520 7.401 2.119 RESID 83 (H): N 123.860 123.860 122.540 1.320 RESID 83 (H): HA 5.009 5.009 4.798 0.211 RESID 83 (H): C 173.500 173.500 172.869 0.631 RESID 83 (H): CA 55.300 55.300 53.654 1.646 RESID 83 (H): CB 33.400 33.400 32.330 1.070 RESID 83 (H): H 8.740 8.740 7.986 0.754 RESID 84 (L): N 121.600 121.600 123.600 -2.000 RESID 84 (L): HA 5.420 5.420 4.828 0.592 RESID 84 (L): C 176.500 176.500 175.765 0.735 RESID 84 (L): CA 53.790 53.790 54.295 -0.505 RESID 84 (L): CB 44.740 44.740 43.137 1.603 RESID 84 (L): H 8.850 8.850 8.494 0.356 RESID 85 (A): N 128.800 128.800 129.616 -0.816 RESID 85 (A): HA 4.750 4.750 4.600 0.150 RESID 85 (A): C 177.000 177.000 176.494 0.506 RESID 85 (A): CA 51.480 51.480 52.007 -0.527 RESID 85 (A): CB 20.910 20.910 21.084 -0.174 RESID 85 (A): H 9.230 9.230 8.965 0.265 RESID 86 (N): HA 4.430 4.430 4.334 0.096 RESID 86 (N): C 175.400 175.400 175.362 0.038 RESID 86 (N): CA 54.140 54.140 53.922 0.218 RESID 86 (N): CB 37.550 37.550 37.371 0.179 RESID 87 (G): N 103.430 103.430 101.760 1.670 RESID 87 (G): C 173.800 173.800 173.612 0.188 RESID 87 (G): CA 45.670 45.670 45.479 0.191 RESID 87 (G): H 8.620 8.620 8.548 0.072 RESID 88 (K): N 120.490 120.490 118.778 1.712 RESID 88 (K): HA 5.120 5.120 5.045 0.075 RESID 88 (K): C 175.500 175.500 174.681 0.819 RESID 88 (K): CA 55.140 55.140 53.778 1.362 RESID 88 (K): CB 34.610 34.610 34.681 -0.071 RESID 88 (K): H 7.880 7.880 7.730 0.150 RESID 89 (L): N 124.420 124.420 124.884 -0.464 RESID 89 (L): HA 4.730 4.730 4.706 0.024 RESID 89 (L): C 176.700 176.700 175.054 1.646 RESID 89 (L): CA 54.500 54.500 53.909 0.591 RESID 89 (L): CB 44.150 44.150 43.230 0.920 RESID 89 (L): H 8.780 8.780 8.241 0.539 RESID 90 (V): N 122.500 122.500 124.087 -1.587 RESID 90 (V): HA 5.420 5.420 4.551 0.869 RESID 90 (V): C 175.200 175.200 174.480 0.720 RESID 90 (V): CA 60.350 60.350 60.802 -0.452 RESID 90 (V): CB 35.930 35.930 32.623 3.308 RESID 90 (V): H 9.050 9.050 8.473 0.577 RESID 91 (C): N 123.100 123.100 129.406 -6.306 RESID 91 (C): HA 5.370 5.370 4.638 0.732 RESID 91 (C): C 172.700 172.700 173.734 -1.034 RESID 91 (C): CA 55.230 55.230 57.072 -1.842 RESID 91 (C): CB 42.970 42.970 26.670 16.300 RESID 91 (C): H 8.820 8.820 8.678 0.142 RESID 92 (K): N 128.900 128.900 129.360 -0.460 RESID 92 (K): HA 5.000 5.000 4.526 0.474 RESID 92 (K): C 174.270 174.270 175.707 -1.437 RESID 92 (K): CA 55.360 55.360 55.856 -0.496 RESID 92 (K): CB 35.960 35.960 34.420 1.540 RESID 92 (K): H 9.450 9.450 8.277 1.173 RESID 93 (S): N 119.300 119.300 121.133 -1.833 RESID 93 (S): HA 4.710 4.710 4.768 -0.058 RESID 93 (S): C 174.200 174.200 175.211 -1.011 RESID 93 (S): CA 55.430 55.430 57.282 -1.851 RESID 93 (S): CB 66.460 66.460 63.937 2.523 RESID 93 (S): H 8.620 8.620 8.845 -0.225 RESID 94 (E): N 119.900 119.900 121.049 -1.149 RESID 94 (E): HA 4.090 4.090 4.397 -0.307 RESID 94 (E): C 177.600 177.600 176.676 0.924 RESID 94 (E): CA 59.440 59.440 58.067 1.373 RESID 94 (E): CB 29.360 29.360 30.015 -0.654 RESID 94 (E): H 8.670 8.670 8.560 0.110 RESID 95 (K): N 113.500 113.500 117.067 -3.567 RESID 95 (K): HA 4.430 4.430 4.177 0.253 RESID 95 (K): C 175.980 175.980 175.072 0.908 RESID 95 (K): CA 56.180 56.180 55.511 0.669 RESID 95 (K): CB 35.220 35.220 32.736 2.485 RESID 95 (K): H 8.300 8.300 7.831 0.469 RESID 96 (F): N 113.270 113.270 117.709 -4.439 RESID 96 (F): HA 5.860 5.860 4.660 1.200 RESID 96 (F): C 173.900 173.900 174.024 -0.124 RESID 96 (F): CA 55.890 55.890 55.553 0.337 RESID 96 (F): CB 43.560 43.560 41.809 1.751 RESID 96 (F): H 7.000 7.000 7.377 -0.377 RESID 97 (S): N 112.050 112.050 114.586 -2.536 RESID 97 (S): HA 5.220 5.220 4.722 0.498 RESID 97 (S): C 172.560 172.560 172.694 -0.134 RESID 97 (S): CA 57.870 57.870 58.453 -0.583 RESID 97 (S): CB 65.990 65.990 64.542 1.448 RESID 97 (S): H 8.790 8.790 8.961 -0.171 RESID 98 (H): N 126.300 126.300 127.104 -0.804 RESID 98 (H): HA 5.190 5.190 4.782 0.408 RESID 98 (H): C 174.500 174.500 173.327 1.173 RESID 98 (H): CA 56.260 56.260 55.177 1.083 RESID 98 (H): CB 36.270 36.270 31.873 4.397 RESID 98 (H): H 9.190 9.190 9.052 0.138 RESID 99 (E): N 126.670 126.670 128.785 -2.115 RESID 99 (E): HA 5.390 5.390 4.848 0.542 RESID 99 (E): C 175.400 175.400 174.749 0.651 RESID 99 (E): CA 55.000 55.000 54.566 0.434 RESID 99 (E): CB 34.000 34.000 32.777 1.223 RESID 99 (E): H 8.350 8.350 8.423 -0.073 RESID 101 (E): N 125.500 125.500 124.142 1.358 RESID 101 (E): HA 5.160 5.160 4.761 0.399 RESID 101 (E): CA 54.090 54.090 54.728 -0.638 RESID 101 (E): CB 34.800 34.800 32.822 1.978 RESID 101 (E): H 8.900 8.900 8.773 0.127 RESID 102 (V): N 124.420 124.420 124.436 -0.016 RESID 102 (V): HA 4.630 4.630 4.606 0.024 RESID 102 (V): C 175.200 175.200 174.733 0.467 RESID 102 (V): CA 61.380 61.380 59.708 1.672 RESID 102 (V): CB 34.100 34.100 34.432 -0.332 RESID 102 (V): H 8.790 8.790 8.566 0.224 RESID 103 (K): N 129.480 129.480 127.803 1.677 RESID 103 (K): HA 4.570 4.570 4.555 0.015 RESID 103 (K): C 176.500 176.500 176.495 0.005 RESID 103 (K): CA 55.340 55.340 55.741 -0.401 RESID 103 (K): CB 33.760 33.760 34.282 -0.522 RESID 103 (K): H 8.950 8.950 9.158 -0.208 RESID 104 (G): N 116.700 116.700 116.778 -0.078 RESID 104 (G): C 174.500 174.500 175.080 -0.580 RESID 104 (G): CA 47.680 47.680 47.019 0.661 RESID 104 (G): H 9.140 9.140 8.903 0.237 RESID 105 (N): N 125.540 125.540 124.824 0.716 RESID 105 (N): HA 5.000 5.000 5.035 -0.035 RESID 105 (N): CA 53.130 53.130 52.852 0.278 RESID 105 (N): CB 39.060 39.060 40.196 -1.136 RESID 105 (N): H 9.030 9.030 8.482 0.548 RESID 106 (E): N 120.480 120.480 120.285 0.195 RESID 106 (E): HA 5.550 5.550 5.270 0.280 RESID 106 (E): CA 55.550 55.550 55.419 0.131 RESID 106 (E): CB 33.160 33.160 34.045 -0.885 RESID 106 (E): H 8.100 8.100 8.093 0.007 RESID 107 (M): N 124.080 124.080 123.797 0.283 RESID 107 (M): HA 5.120 5.120 5.254 -0.134 RESID 107 (M): CA 53.700 53.700 54.395 -0.695 RESID 107 (M): CB 36.800 36.800 37.272 -0.472 RESID 107 (M): H 8.930 8.930 9.400 -0.470 RESID 108 (V): N 126.820 126.820 124.384 2.436 RESID 108 (V): HA 5.250 5.250 4.761 0.489 RESID 108 (V): CA 61.340 61.340 60.062 1.278 RESID 108 (V): CB 34.900 34.900 34.838 0.062 RESID 108 (V): H 9.017 9.017 9.244 -0.227 RESID 109 (E): N 128.300 128.300 129.058 -0.758 RESID 109 (E): HA 5.040 5.040 5.259 -0.219 RESID 109 (E): C 174.410 174.410 174.788 -0.378 RESID 109 (E): CA 54.440 54.440 54.347 0.092 RESID 109 (E): CB 34.760 34.760 32.949 1.811 RESID 109 (E): H 9.100 9.100 8.680 0.420 RESID 110 (T): N 120.760 120.760 121.372 -0.612 RESID 110 (T): HA 4.850 4.850 4.721 0.129 RESID 110 (T): C 174.900 174.900 173.463 1.437 RESID 110 (T): CA 61.980 61.980 61.945 0.035 RESID 110 (T): CB 69.520 69.520 70.124 -0.604 RESID 110 (T): H 8.876 8.876 8.823 0.053 RESID 111 (I): N 131.030 131.030 127.421 3.609 RESID 111 (I): HA 5.240 5.240 4.364 0.876 RESID 111 (I): C 174.600 174.600 174.523 0.077 RESID 111 (I): CA 60.310 60.310 59.292 1.018 RESID 111 (I): CB 41.220 41.220 41.108 0.112 RESID 111 (I): H 9.490 9.490 8.549 0.941 RESID 112 (T): N 122.800 122.800 118.766 4.034 RESID 112 (T): HA 5.960 5.960 5.037 0.923 RESID 112 (T): C 174.370 174.370 173.322 1.048 RESID 112 (T): CA 61.180 61.180 61.962 -0.782 RESID 112 (T): CB 71.250 71.250 70.475 0.775 RESID 112 (T): H 9.490 9.490 8.454 1.036 RESID 113 (F): N 124.980 124.980 124.612 0.368 RESID 113 (F): HA 4.820 4.820 4.618 0.202 RESID 113 (F): C 175.700 175.700 175.980 -0.280 RESID 113 (F): CA 58.800 58.800 57.807 0.993 RESID 113 (F): CB 43.480 43.480 43.233 0.246 RESID 113 (F): H 9.000 9.000 8.659 0.341 RESID 114 (G): N 116.550 116.550 111.400 5.150 RESID 114 (G): C 175.300 175.300 175.146 0.154 RESID 114 (G): CA 46.840 46.840 45.705 1.135 RESID 114 (G): H 8.410 8.410 9.146 -0.736 RESID 115 (G): N 105.640 105.640 106.754 -1.114 RESID 115 (G): C 174.200 174.200 173.932 0.268 RESID 115 (G): CA 44.890 44.890 44.969 -0.079 RESID 115 (G): H 8.560 8.560 8.264 0.296 RESID 116 (V): N 123.600 123.600 121.300 2.300 RESID 116 (V): HA 4.310 4.310 4.305 0.005 RESID 116 (V): C 174.640 174.640 174.725 -0.085 RESID 116 (V): CA 62.250 62.250 60.820 1.430 RESID 116 (V): CB 34.170 34.170 34.167 0.003 RESID 116 (V): H 8.164 8.164 7.712 0.452 RESID 117 (T): N 123.270 123.270 123.232 0.038 RESID 117 (T): HA 5.250 5.250 4.637 0.613 RESID 117 (T): C 173.800 173.800 173.479 0.321 RESID 117 (T): CA 61.900 61.900 62.099 -0.199 RESID 117 (T): CB 70.450 70.450 68.678 1.772 RESID 117 (T): H 8.770 8.770 8.575 0.195 RESID 118 (L): N 132.800 132.800 129.166 3.634 RESID 118 (L): HA 4.880 4.880 4.554 0.326 RESID 118 (L): C 175.200 175.200 174.444 0.756 RESID 118 (L): CA 53.570 53.570 53.492 0.078 RESID 118 (L): CB 44.730 44.730 43.224 1.506 RESID 118 (L): H 9.700 9.700 7.892 1.808 RESID 119 (I): N 124.980 124.980 128.590 -3.610 RESID 119 (I): HA 5.240 5.240 4.438 0.802 RESID 119 (I): C 175.900 175.900 174.958 0.942 RESID 119 (I): CA 59.340 59.340 60.842 -1.502 RESID 119 (I): CB 39.550 39.550 38.900 0.650 RESID 119 (I): H 7.800 7.800 8.176 -0.376 RESID 120 (R): N 126.110 126.110 123.953 2.157 RESID 120 (R): HA 5.040 5.040 4.688 0.352 RESID 120 (R): C 175.300 175.300 174.425 0.875 RESID 120 (R): CA 54.990 54.990 54.060 0.930 RESID 120 (R): CB 34.760 34.760 34.480 0.280 RESID 120 (R): H 9.400 9.400 8.968 0.432 RESID 121 (R): N 126.600 126.600 120.574 6.026 RESID 121 (R): HA 5.350 5.350 4.798 0.552 RESID 121 (R): C 175.020 175.020 174.842 0.178 RESID 121 (R): CA 55.250 55.250 54.890 0.360 RESID 121 (R): CB 31.830 31.830 32.549 -0.719 RESID 121 (R): H 9.110 9.110 8.061 1.049 RESID 122 (S): N 118.200 118.200 118.733 -0.533 RESID 122 (S): HA 5.730 5.730 5.589 0.141 RESID 122 (S): C 173.010 173.010 173.987 -0.977 RESID 122 (S): CA 58.100 58.100 56.824 1.276 RESID 122 (S): CB 66.850 66.850 66.365 0.484 RESID 122 (S): H 9.290 9.290 9.273 0.017 RESID 123 (K): N 120.480 120.480 121.797 -1.317 RESID 123 (K): HA 5.780 5.780 5.237 0.543 RESID 123 (K): C 175.600 175.600 175.708 -0.108 RESID 123 (K): CA 54.130 54.130 54.748 -0.618 RESID 123 (K): CB 36.330 36.330 36.783 -0.453 RESID 123 (K): H 8.650 8.650 9.187 -0.537 RESID 124 (R): N 124.980 124.980 124.992 -0.012 RESID 124 (R): HA 3.940 3.940 4.534 -0.594 RESID 124 (R): C 176.500 176.500 175.485 1.015 RESID 124 (R): CA 56.900 56.900 57.011 -0.111 RESID 124 (R): CB 30.380 30.380 31.002 -0.622 RESID 124 (R): H 8.200 8.200 8.925 -0.725 N HA C CA CB H RESID 3 (S): -3.946 0.138 -0.084 0.232 1.569 -0.488 RESID 4 (G): -0.492 ----- 0.505 -1.409 ----- 0.298 RESID 5 (T): 4.463 -0.096 0.411 1.926 -1.121 0.603 RESID 6 (W): 1.429 -0.412 ----- -0.245 0.321 0.677 RESID 7 (Q): ----- 0.206 0.516 -0.084 1.032 ----- RESID 8 (V): 8.273 -0.715 ----- 3.792 -0.830 -0.177 RESID 9 (Y): 3.620 0.209 1.512 0.222 0.438 0.628 RESID 10 (A): -3.327 -0.006 -0.632 -0.543 0.792 -0.833 RESID 11 (Q): -0.487 0.793 -0.132 -0.726 3.912 0.066 RESID 12 (E): 2.365 0.098 -1.133 -0.055 1.518 0.532 RESID 13 (N): -2.384 0.081 0.952 0.618 0.517 0.279 RESID 14 (Y): -5.605 -0.059 -0.113 -1.436 -0.413 -0.630 RESID 15 (E): -0.491 -0.534 -0.050 1.156 -0.169 -0.173 RESID 16 (E): -0.327 -0.249 0.150 1.515 -0.591 0.528 RESID 17 (F): 3.179 -0.323 -0.646 2.764 1.519 0.894 RESID 18 (L): -2.425 0.264 0.164 0.410 0.039 0.439 RESID 19 (K): -0.441 -0.031 1.474 0.076 0.035 0.192 RESID 20 (A): 6.572 -0.123 0.307 1.646 -1.081 0.858 RESID 21 (L): 0.024 -0.517 0.113 1.607 1.124 0.400 RESID 22 (A): -0.148 0.029 -0.017 -0.331 -0.708 0.752 RESID 23 (L): -0.824 -0.071 -0.740 1.977 -1.213 -0.651 RESID 24 (P): ----- -0.101 -0.145 0.564 0.286 ----- RESID 25 (E): -2.297 0.074 -0.013 0.132 1.015 -0.026 RESID 26 (D): -1.880 -0.012 -0.246 0.440 -0.244 0.270 RESID 27 (L): 1.323 0.068 -0.431 0.449 -0.149 -0.164 RESID 28 (I): 0.683 -0.273 -0.868 1.601 -0.414 -0.154 RESID 29 (K): 0.349 -0.170 1.230 1.009 -0.217 0.091 RESID 30 (M): 1.742 -0.382 -0.788 0.285 -0.787 -0.126 RESID 31 (A): -2.916 0.115 ----- -1.576 0.669 -0.515 RESID 32 (R): 6.270 0.370 0.322 3.038 0.781 0.176 RESID 33 (D): -1.115 0.175 1.060 0.760 -0.773 0.780 RESID 34 (I): -2.010 -0.269 1.793 0.370 -2.189 -0.493 RESID 35 (K): 3.323 -0.184 -0.781 -0.612 0.570 0.464 RESID 36 (P): ----- 0.074 ----- 1.021 0.354 ----- RESID 37 (I): ----- 0.772 0.008 0.035 1.489 ----- RESID 38 (V): -0.828 0.783 -0.067 0.290 3.267 0.447 RESID 39 (E): -0.684 0.877 1.188 -2.237 1.326 1.273 RESID 40 (I): 0.420 -0.250 2.672 2.470 -2.022 0.863 RESID 41 (Q): 0.739 -0.074 0.659 1.113 0.151 0.993 RESID 42 (Q): 3.603 -0.345 -0.233 -0.141 -0.593 -0.120 RESID 43 (K): 4.945 -0.063 -0.101 -0.418 0.142 -0.023 RESID 44 (G): 2.991 ----- -0.309 0.768 ----- 0.221 RESID 45 (D): 2.627 -0.177 -0.426 0.369 -1.514 0.367 RESID 46 (D): -1.107 -0.173 0.316 -0.149 -0.520 0.298 RESID 47 (F): -0.134 -0.206 1.676 1.212 1.232 0.141 RESID 48 (V): 0.006 0.128 0.885 1.262 2.035 -0.319 RESID 49 (V): -2.771 0.649 0.073 -0.298 2.394 -0.000 RESID 50 (T): 2.335 0.803 0.344 -0.817 1.437 0.345 RESID 51 (S): -0.370 0.543 0.100 0.413 0.744 0.531 RESID 52 (K): -2.503 0.731 0.273 0.480 2.054 0.793 RESID 53 (T): -2.476 0.356 0.751 0.282 -0.642 0.429 RESID 54 (P): ----- -0.157 0.392 2.270 0.320 ----- RESID 55 (R): -3.884 -0.044 -0.185 -0.370 -0.488 0.349 RESID 56 (Q): -0.916 0.337 -0.260 0.324 1.931 -0.644 RESID 57 (T): -0.957 0.589 -0.062 -0.223 2.135 0.128 RESID 58 (V): 1.412 -0.229 0.651 1.323 0.445 0.110 RESID 59 (T): 9.254 0.406 -0.076 1.740 1.337 0.688 RESID 60 (N): -2.353 0.162 -0.291 0.274 2.741 0.203 RESID 61 (S): -3.219 -0.088 -0.139 0.293 -0.149 0.116 RESID 62 (F): -0.763 0.134 -0.022 -0.049 -0.413 -0.430 RESID 63 (T): 4.320 0.341 1.010 -0.115 0.846 1.281 RESID 64 (L): -1.505 0.548 -0.492 -0.078 0.329 0.140 RESID 65 (G): -5.749 ----- 0.052 0.681 ----- 0.489 RESID 66 (K): -0.275 0.214 0.587 -0.745 0.711 0.031 RESID 67 (E): 2.962 -0.125 -0.598 1.682 0.200 0.226 RESID 68 (A): 1.319 0.099 0.891 0.233 -0.343 0.564 RESID 69 (D): 0.103 -0.165 -1.882 0.995 0.335 -0.167 RESID 70 (I): 7.171 -0.114 0.724 -1.393 -1.543 -0.186 RESID 71 (T): 6.816 0.179 0.901 0.553 -0.470 1.287 RESID 72 (T): -3.257 -0.124 1.286 1.398 1.111 0.316 RESID 73 (M): -3.600 -0.158 -0.384 0.722 2.198 1.674 RESID 74 (D): -6.884 0.325 -1.576 -2.072 -2.518 1.023 RESID 75 (G): 1.331 ----- 1.363 1.628 ----- -0.092 RESID 76 (K): 0.524 -0.109 0.002 0.343 -2.114 0.621 RESID 77 (K): -3.153 0.414 0.161 -0.883 0.449 -0.326 RESID 78 (L): -1.587 -0.013 -0.379 -0.273 -0.097 0.520 RESID 79 (K): -1.831 0.697 1.060 -0.417 3.724 -0.181 RESID 80 (C): -10.481 0.024 -1.667 -1.360 19.157 -0.304 RESID 81 (T): -5.131 -0.097 -0.566 0.669 0.245 0.209 RESID 82 (V): 7.378 -0.204 0.832 1.512 -2.980 2.119 RESID 83 (H): 1.320 0.211 0.631 1.646 1.070 0.754 RESID 84 (L): -2.000 0.592 0.735 -0.505 1.603 0.356 RESID 85 (A): -0.816 0.150 0.506 -0.527 -0.174 0.265 RESID 86 (N): ----- 0.096 0.038 0.218 0.179 ----- RESID 87 (G): 1.670 ----- 0.188 0.191 ----- 0.072 RESID 88 (K): 1.712 0.075 0.819 1.362 -0.071 0.150 RESID 89 (L): -0.464 0.024 1.646 0.591 0.920 0.539 RESID 90 (V): -1.587 0.869 0.720 -0.452 3.308 0.577 RESID 91 (C): -6.306 0.732 -1.034 -1.842 16.300 0.142 RESID 92 (K): -0.460 0.474 -1.437 -0.496 1.540 1.173 RESID 93 (S): -1.833 -0.058 -1.011 -1.851 2.523 -0.225 RESID 94 (E): -1.149 -0.307 0.924 1.373 -0.654 0.110 RESID 95 (K): -3.567 0.253 0.908 0.669 2.485 0.469 RESID 96 (F): -4.439 1.200 -0.124 0.337 1.751 -0.377 RESID 97 (S): -2.536 0.498 -0.134 -0.583 1.448 -0.171 RESID 98 (H): -0.804 0.408 1.173 1.083 4.397 0.138 RESID 99 (E): -2.115 0.542 0.651 0.434 1.223 -0.073 RESID 101 (E): 1.358 0.399 ----- -0.638 1.978 0.127 RESID 102 (V): -0.016 0.024 0.467 1.672 -0.332 0.224 RESID 103 (K): 1.677 0.015 0.005 -0.401 -0.522 -0.208 RESID 104 (G): -0.078 ----- -0.580 0.661 ----- 0.237 RESID 105 (N): 0.716 -0.035 ----- 0.278 -1.136 0.548 RESID 106 (E): 0.195 0.280 ----- 0.131 -0.885 0.007 RESID 107 (M): 0.283 -0.134 ----- -0.695 -0.472 -0.470 RESID 108 (V): 2.436 0.489 ----- 1.278 0.062 -0.227 RESID 109 (E): -0.758 -0.219 -0.378 0.092 1.811 0.420 RESID 110 (T): -0.612 0.129 1.437 0.035 -0.604 0.053 RESID 111 (I): 3.609 0.876 0.077 1.018 0.112 0.941 RESID 112 (T): 4.034 0.923 1.048 -0.782 0.775 1.036 RESID 113 (F): 0.368 0.202 -0.280 0.993 0.246 0.341 RESID 114 (G): 5.150 ----- 0.154 1.135 ----- -0.736 RESID 115 (G): -1.114 ----- 0.268 -0.079 ----- 0.296 RESID 116 (V): 2.300 0.005 -0.085 1.430 0.003 0.452 RESID 117 (T): 0.038 0.613 0.321 -0.199 1.772 0.195 RESID 118 (L): 3.634 0.326 0.756 0.078 1.506 1.808 RESID 119 (I): -3.610 0.802 0.942 -1.502 0.650 -0.376 RESID 120 (R): 2.157 0.352 0.875 0.930 0.280 0.432 RESID 121 (R): 6.026 0.552 0.178 0.360 -0.719 1.049 RESID 122 (S): -0.533 0.141 -0.977 1.276 0.484 0.017 RESID 123 (K): -1.317 0.543 -0.108 -0.618 -0.453 -0.537 RESID 124 (R): -0.012 -0.594 1.015 -0.111 -0.622 -0.725 DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 115 Average Difference: -0.077 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 129 Average Difference: -0.154 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.806 ppm Count: 113 Average Difference: -0.194 +/- 0.786 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 122 Average Difference: -0.362 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 2.733 ppm Count: 114 Average Difference: -0.758 +/- 2.638 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 115 Average Difference: -0.255 +/- 0.536 ppm