For BMRB entry 26059: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.261 -0.461 RESID 4 (M): CA 55.350 55.350 56.291 -0.941 RESID 4 (M): CB 32.880 32.880 33.676 -0.796 RESID 5 (A): N 125.230 125.230 122.080 3.150 RESID 5 (A): HA 4.350 4.350 4.552 -0.202 RESID 5 (A): CA 52.430 52.430 51.041 1.389 RESID 5 (A): CB 19.370 19.370 20.283 -0.913 RESID 5 (A): H 8.320 8.320 7.651 0.669 RESID 6 (S): HA 4.490 4.490 4.339 0.151 RESID 6 (S): CA 58.200 58.200 58.237 -0.037 RESID 6 (S): CB 63.700 63.700 62.387 1.313 RESID 7 (S): HA 4.530 4.530 4.847 -0.317 RESID 7 (S): CA 58.200 58.200 57.354 0.846 RESID 7 (S): CB 63.700 63.700 65.391 -1.691 RESID 8 (C): HA 4.610 4.610 4.525 0.085 RESID 8 (C): C 173.500 173.500 173.536 -0.036 RESID 8 (C): CA 58.340 58.340 58.789 -0.449 RESID 8 (C): CB 28.490 28.490 27.660 0.830 RESID 9 (A): N 124.700 124.700 128.722 -4.022 RESID 9 (A): HA 4.790 4.790 5.210 -0.420 RESID 9 (A): C 177.400 177.400 176.327 1.073 RESID 9 (A): CA 52.070 52.070 50.577 1.493 RESID 9 (A): CB 20.629 20.629 21.354 -0.725 RESID 9 (A): H 7.960 7.960 8.506 -0.546 RESID 10 (V): N 120.124 120.124 121.965 -1.841 RESID 10 (V): HA 4.290 4.290 4.293 -0.003 RESID 10 (V): C 173.900 173.900 174.948 -1.048 RESID 10 (V): CA 61.550 61.550 61.088 0.462 RESID 10 (V): CB 34.900 34.900 33.596 1.304 RESID 10 (V): H 8.424 8.424 8.558 -0.134 RESID 11 (Q): N 125.818 125.818 124.218 1.600 RESID 11 (Q): HA 5.560 5.560 5.284 0.276 RESID 11 (Q): C 175.400 175.400 175.368 0.032 RESID 11 (Q): CA 54.123 54.123 54.551 -0.428 RESID 11 (Q): CB 32.029 32.029 30.985 1.044 RESID 11 (Q): H 8.636 8.636 8.424 0.212 RESID 12 (V): N 119.106 119.106 117.680 1.426 RESID 12 (V): HA 4.630 4.630 4.366 0.264 RESID 12 (V): C 173.800 173.800 174.288 -0.488 RESID 12 (V): CA 59.800 59.800 59.275 0.525 RESID 12 (V): CB 35.711 35.711 33.925 1.786 RESID 12 (V): H 8.827 8.827 8.652 0.175 RESID 13 (K): N 121.700 121.700 121.337 0.363 RESID 13 (K): HA 5.200 5.200 5.324 -0.124 RESID 13 (K): C 175.030 175.030 174.965 0.065 RESID 13 (K): CA 55.430 55.430 55.358 0.072 RESID 13 (K): CB 35.920 35.920 35.599 0.321 RESID 13 (K): H 8.234 8.234 8.348 -0.114 RESID 14 (L): N 119.100 119.100 123.578 -4.478 RESID 14 (L): HA 4.950 4.950 5.375 -0.425 RESID 14 (L): C 175.110 175.110 175.006 0.104 RESID 14 (L): CA 53.357 53.357 53.133 0.224 RESID 14 (L): CB 46.921 46.921 46.776 0.145 RESID 14 (L): H 8.840 8.840 9.124 -0.284 RESID 15 (E): N 120.978 120.978 122.150 -1.172 RESID 15 (E): HA 4.990 4.990 5.361 -0.371 RESID 15 (E): C 173.800 173.800 174.889 -1.089 RESID 15 (E): CA 55.428 55.428 54.261 1.167 RESID 15 (E): CB 31.826 31.826 32.806 -0.980 RESID 15 (E): H 9.181 9.181 9.002 0.179 RESID 16 (L): N 124.438 124.438 127.466 -3.028 RESID 16 (L): HA 5.110 5.110 5.282 -0.172 RESID 16 (L): C 174.700 174.700 176.023 -1.323 RESID 16 (L): CA 53.076 53.076 52.791 0.285 RESID 16 (L): CB 44.892 44.892 41.193 3.699 RESID 16 (L): H 8.891 8.891 8.310 0.581 RESID 17 (G): N 108.067 108.067 110.640 -2.573 RESID 17 (G): C 170.350 170.350 171.601 -1.251 RESID 17 (G): CA 46.984 46.984 44.834 2.150 RESID 17 (G): H 7.227 7.227 8.802 -1.575 RESID 18 (H): N 111.200 111.200 116.737 -5.537 RESID 18 (H): HA 5.620 5.620 5.157 0.463 RESID 18 (H): C 172.400 172.400 172.682 -0.282 RESID 18 (H): CA 54.940 54.940 54.847 0.093 RESID 18 (H): CB 34.160 34.160 32.769 1.391 RESID 18 (H): H 8.150 8.150 8.487 -0.337 RESID 19 (R): N 117.800 117.800 121.816 -4.016 RESID 19 (R): HA 5.100 5.100 5.367 -0.267 RESID 19 (R): C 175.800 175.800 174.674 1.126 RESID 19 (R): CA 53.500 53.500 54.146 -0.646 RESID 19 (R): CB 34.650 34.650 33.434 1.216 RESID 19 (R): H 9.010 9.010 8.278 0.732 RESID 20 (A): N 120.390 120.390 126.297 -5.907 RESID 20 (A): HA 5.540 5.540 5.169 0.371 RESID 20 (A): C 175.800 175.800 175.553 0.247 RESID 20 (A): CA 51.590 51.590 50.638 0.952 RESID 20 (A): CB 23.750 23.750 21.624 2.126 RESID 20 (A): H 8.070 8.070 8.754 -0.684 RESID 21 (Q): N 121.790 121.790 124.254 -2.464 RESID 21 (Q): HA 5.230 5.230 5.064 0.166 RESID 21 (Q): CA 54.330 54.330 54.032 0.298 RESID 21 (Q): CB 32.900 32.900 32.906 -0.006 RESID 21 (Q): H 9.240 9.240 8.814 0.426 RESID 22 (V): HA 3.630 3.630 4.468 -0.838 RESID 22 (V): C 176.500 176.500 175.370 1.130 RESID 22 (V): CA 63.030 63.030 60.104 2.926 RESID 22 (V): CB 31.600 31.600 34.495 -2.895 RESID 23 (R): N 127.840 127.840 124.337 3.503 RESID 23 (R): HA 4.130 4.130 4.650 -0.520 RESID 23 (R): CA 56.200 56.200 54.918 1.282 RESID 23 (R): CB 32.150 32.150 31.265 0.885 RESID 23 (R): H 8.720 8.720 8.704 0.016 RESID 24 (K): HA 4.040 4.040 4.219 -0.179 RESID 24 (K): C 176.960 176.960 176.328 0.632 RESID 24 (K): CA 58.800 58.800 57.692 1.108 RESID 24 (K): CB 32.060 32.060 32.713 -0.653 RESID 25 (K): N 115.870 115.870 119.253 -3.383 RESID 25 (K): HA 4.830 4.830 4.726 0.104 RESID 25 (K): CA 52.960 52.960 53.512 -0.552 RESID 25 (K): CB 35.080 35.080 33.691 1.389 RESID 25 (K): H 7.720 7.720 7.646 0.074 RESID 26 (P): HA 4.830 4.830 4.519 0.311 RESID 26 (P): C 177.400 177.400 176.915 0.485 RESID 26 (P): CA 62.650 62.650 63.154 -0.504 RESID 26 (P): CB 32.390 32.390 32.239 0.151 RESID 27 (T): N 111.270 111.270 114.822 -3.552 RESID 27 (T): HA 4.530 4.530 4.256 0.274 RESID 27 (T): C 177.300 177.300 177.037 0.263 RESID 27 (T): CA 61.300 61.300 61.495 -0.195 RESID 27 (T): CB 71.460 71.460 69.892 1.568 RESID 27 (T): H 8.380 8.380 8.202 0.178 RESID 28 (V): N 121.170 121.170 118.521 2.649 RESID 28 (V): HA 3.883 3.883 3.967 -0.084 RESID 28 (V): C 177.030 177.030 176.027 1.003 RESID 28 (V): CA 65.200 65.200 64.659 0.541 RESID 28 (V): CB 31.400 31.400 31.506 -0.106 RESID 28 (V): H 8.910 8.910 8.462 0.448 RESID 29 (E): N 116.800 116.800 118.347 -1.547 RESID 29 (E): HA 3.920 3.920 4.084 -0.164 RESID 29 (E): C 176.200 176.200 176.765 -0.565 RESID 29 (E): CA 57.250 57.250 55.328 1.922 RESID 29 (E): CB 28.170 28.170 28.272 -0.102 RESID 29 (E): H 7.990 7.990 7.950 0.040 RESID 30 (G): N 105.500 105.500 108.238 -2.738 RESID 30 (G): C 174.900 174.900 174.177 0.723 RESID 30 (G): CA 44.460 44.460 45.549 -1.089 RESID 30 (G): H 7.950 7.950 7.710 0.240 RESID 31 (F): N 119.300 119.300 118.674 0.626 RESID 31 (F): HA 4.760 4.760 4.832 -0.072 RESID 31 (F): C 176.400 176.400 176.239 0.161 RESID 31 (F): CA 55.900 55.900 54.745 1.155 RESID 31 (F): CB 35.500 35.500 39.811 -4.311 RESID 31 (F): H 7.520 7.520 7.408 0.112 RESID 32 (T): N 112.300 112.300 116.096 -3.796 RESID 32 (T): HA 4.330 4.330 4.368 -0.038 RESID 32 (T): C 175.200 175.200 174.349 0.851 RESID 32 (T): CA 62.780 62.780 63.153 -0.373 RESID 32 (T): CB 70.350 70.350 69.535 0.815 RESID 32 (T): H 7.770 7.770 8.810 -1.040 RESID 33 (H): N 121.900 121.900 120.578 1.322 RESID 33 (H): HA 5.500 5.500 5.380 0.120 RESID 33 (H): C 173.880 173.880 173.662 0.218 RESID 33 (H): CA 56.780 56.780 55.856 0.924 RESID 33 (H): CB 35.640 35.640 33.805 1.835 RESID 33 (H): H 9.110 9.110 8.648 0.462 RESID 34 (D): N 120.300 120.300 122.243 -1.943 RESID 34 (D): HA 5.400 5.400 5.569 -0.169 RESID 34 (D): C 175.100 175.100 174.991 0.109 RESID 34 (D): CA 53.310 53.310 53.684 -0.374 RESID 34 (D): CB 43.000 43.000 43.709 -0.709 RESID 34 (D): H 8.810 8.810 9.075 -0.265 RESID 35 (W): N 119.800 119.800 122.238 -2.438 RESID 35 (W): HA 5.730 5.730 5.816 -0.086 RESID 35 (W): C 174.900 174.900 173.730 1.170 RESID 35 (W): CA 54.900 54.900 54.191 0.709 RESID 35 (W): CB 34.670 34.670 32.743 1.927 RESID 35 (W): H 9.250 9.250 8.779 0.471 RESID 36 (M): N 120.980 120.980 124.615 -3.635 RESID 36 (M): HA 5.750 5.750 5.821 -0.071 RESID 36 (M): C 173.700 173.700 174.934 -1.234 RESID 36 (M): CA 54.830 54.830 53.757 1.073 RESID 36 (M): CB 35.220 35.220 35.340 -0.120 RESID 36 (M): H 9.080 9.080 9.017 0.063 RESID 37 (V): N 126.220 126.220 122.696 3.524 RESID 37 (V): HA 5.310 5.310 5.126 0.184 RESID 37 (V): C 172.300 172.300 174.579 -2.279 RESID 37 (V): CA 58.540 58.540 59.911 -1.371 RESID 37 (V): CB 35.070 35.070 32.862 2.208 RESID 37 (V): H 9.080 9.080 8.768 0.312 RESID 38 (F): N 120.640 120.640 119.045 1.595 RESID 38 (F): HA 5.970 5.970 5.945 0.025 RESID 38 (F): C 172.960 172.960 173.575 -0.615 RESID 38 (F): CA 56.130 56.130 55.312 0.818 RESID 38 (F): CB 43.000 43.000 42.491 0.509 RESID 38 (F): H 8.320 8.320 8.776 -0.456 RESID 39 (V): N 116.500 116.500 117.763 -1.263 RESID 39 (V): HA 5.010 5.010 5.838 -0.828 RESID 39 (V): C 174.700 174.700 174.944 -0.244 RESID 39 (V): CA 61.640 61.640 60.095 1.545 RESID 39 (V): CB 35.400 35.400 34.647 0.753 RESID 39 (V): H 8.580 8.580 8.979 -0.399 RESID 40 (R): N 124.100 124.100 124.158 -0.058 RESID 40 (R): HA 5.080 5.080 4.810 0.270 RESID 40 (R): C 173.800 173.800 175.506 -1.706 RESID 40 (R): CA 54.300 54.300 53.241 1.059 RESID 40 (R): CB 33.580 33.580 33.980 -0.400 RESID 40 (R): H 9.880 9.880 8.820 1.060 RESID 41 (G): N 107.640 107.640 107.594 0.046 RESID 41 (G): CA 43.970 43.970 42.596 1.374 RESID 41 (G): H 8.910 8.910 8.033 0.877 RESID 42 (P): HA 4.490 4.490 4.359 0.131 RESID 42 (P): C 177.300 177.300 176.372 0.928 RESID 42 (P): CA 62.440 62.440 63.951 -1.511 RESID 42 (P): CB 32.110 32.110 31.316 0.794 RESID 43 (E): N 121.050 121.050 122.165 -1.115 RESID 43 (E): HA 3.790 3.790 4.003 -0.213 RESID 43 (E): C 176.110 176.110 175.348 0.762 RESID 43 (E): CA 57.850 57.850 57.628 0.222 RESID 43 (E): CB 27.850 27.850 27.216 0.634 RESID 43 (E): H 9.060 9.060 8.937 0.123 RESID 44 (H): N 114.100 114.100 111.312 2.788 RESID 44 (H): HA 4.351 4.351 4.151 0.200 RESID 44 (H): C 175.170 175.170 174.328 0.842 RESID 44 (H): CA 57.650 57.650 57.214 0.436 RESID 44 (H): CB 28.370 28.370 28.449 -0.079 RESID 44 (H): H 8.420 8.420 8.015 0.405 RESID 45 (S): N 115.540 115.540 115.721 -0.181 RESID 45 (S): HA 4.560 4.560 4.393 0.167 RESID 45 (S): C 173.700 173.700 174.890 -1.190 RESID 45 (S): CA 58.710 58.710 58.432 0.278 RESID 45 (S): CB 64.500 64.500 63.943 0.557 RESID 45 (S): H 7.870 7.870 7.521 0.349 RESID 46 (N): N 123.900 123.900 122.113 1.787 RESID 46 (N): HA 5.120 5.120 4.726 0.394 RESID 46 (N): C 176.300 176.300 175.865 0.435 RESID 46 (N): CA 52.690 52.690 53.272 -0.582 RESID 46 (N): CB 38.730 38.730 39.377 -0.647 RESID 46 (N): H 9.480 9.480 8.726 0.754 RESID 47 (I): N 115.240 115.240 119.855 -4.615 RESID 47 (I): HA 3.940 3.940 4.130 -0.190 RESID 47 (I): C 176.000 176.000 176.653 -0.653 RESID 47 (I): CA 63.200 63.200 61.268 1.932 RESID 47 (I): CB 36.700 36.700 37.166 -0.466 RESID 47 (I): H 8.170 8.170 8.391 -0.221 RESID 48 (Q): N 123.200 123.200 120.495 2.705 RESID 48 (Q): HA 4.280 4.280 4.212 0.068 RESID 48 (Q): C 175.670 175.670 176.693 -1.023 RESID 48 (Q): CA 57.900 57.900 58.115 -0.215 RESID 48 (Q): CB 26.990 26.990 27.980 -0.990 RESID 48 (Q): H 8.850 8.850 8.126 0.724 RESID 49 (H): N 115.400 115.400 116.893 -1.493 RESID 49 (H): HA 4.570 4.570 4.385 0.185 RESID 49 (H): C 176.380 176.380 176.580 -0.200 RESID 49 (H): CA 58.750 58.750 58.912 -0.162 RESID 49 (H): CB 31.620 31.620 30.406 1.214 RESID 49 (H): H 7.400 7.400 7.927 -0.527 RESID 50 (F): N 109.800 109.800 112.031 -2.231 RESID 50 (F): HA 5.230 5.230 4.829 0.401 RESID 50 (F): C 173.800 173.800 174.822 -1.022 RESID 50 (F): CA 56.660 56.660 57.307 -0.647 RESID 50 (F): CB 41.000 41.000 40.154 0.846 RESID 50 (F): H 7.570 7.570 7.499 0.071 RESID 51 (V): N 127.810 127.810 121.630 6.180 RESID 51 (V): HA 4.370 4.370 4.637 -0.267 RESID 51 (V): C 174.500 174.500 175.412 -0.912 RESID 51 (V): CA 63.000 63.000 62.727 0.273 RESID 51 (V): CB 33.280 33.280 32.399 0.881 RESID 51 (V): H 7.810 7.810 8.099 -0.289 RESID 52 (E): N 130.700 130.700 129.336 1.364 RESID 52 (E): HA 3.980 3.980 4.391 -0.411 RESID 52 (E): C 175.400 175.400 175.484 -0.084 RESID 52 (E): CA 58.000 58.000 57.746 0.254 RESID 52 (E): CB 31.580 31.580 31.436 0.144 RESID 52 (E): H 9.380 9.380 8.942 0.438 RESID 53 (K): N 109.200 109.200 116.590 -7.390 RESID 53 (K): HA 4.800 4.800 4.723 0.077 RESID 53 (K): C 172.300 172.300 174.207 -1.907 RESID 53 (K): CA 54.840 54.840 55.337 -0.496 RESID 53 (K): CB 34.250 34.250 35.791 -1.541 RESID 53 (K): H 7.190 7.190 7.523 -0.333 RESID 54 (V): N 120.380 120.380 121.387 -1.007 RESID 54 (V): HA 4.770 4.770 4.818 -0.048 RESID 54 (V): C 173.600 173.600 173.728 -0.128 RESID 54 (V): CA 61.040 61.040 60.251 0.789 RESID 54 (V): CB 34.700 34.700 36.032 -1.332 RESID 54 (V): H 8.450 8.450 8.147 0.303 RESID 55 (V): N 126.920 126.920 121.672 5.248 RESID 55 (V): HA 4.700 4.700 5.338 -0.638 RESID 55 (V): C 173.800 173.800 173.510 0.290 RESID 55 (V): CA 60.870 60.870 59.383 1.486 RESID 55 (V): CB 34.100 34.100 35.965 -1.865 RESID 55 (V): H 9.260 9.260 8.415 0.845 RESID 56 (F): N 126.130 126.130 126.866 -0.736 RESID 56 (F): HA 4.722 4.722 4.856 -0.134 RESID 56 (F): C 174.000 174.000 174.817 -0.817 RESID 56 (F): CA 56.580 56.580 56.080 0.500 RESID 56 (F): CB 40.890 40.890 40.815 0.075 RESID 56 (F): H 9.290 9.290 9.120 0.170 RESID 57 (H): N 124.180 124.180 125.235 -1.055 RESID 57 (H): HA 4.800 4.800 4.939 -0.139 RESID 57 (H): C 174.700 174.700 175.037 -0.337 RESID 57 (H): CA 55.320 55.320 56.621 -1.301 RESID 57 (H): CB 30.100 30.100 28.114 1.986 RESID 57 (H): H 8.690 8.690 8.254 0.436 RESID 58 (L): N 122.050 122.050 124.330 -2.280 RESID 58 (L): HA 4.310 4.310 4.534 -0.224 RESID 58 (L): C 174.400 174.400 176.891 -2.491 RESID 58 (L): CA 55.410 55.410 54.283 1.127 RESID 58 (L): CB 41.160 41.160 42.764 -1.604 RESID 58 (L): H 9.050 9.050 8.761 0.289 RESID 59 (H): N 118.510 118.510 118.194 0.316 RESID 59 (H): C 175.300 175.300 176.832 -1.532 RESID 59 (H): CA 59.110 59.110 55.971 3.139 RESID 59 (H): CB 30.930 30.930 31.308 -0.378 RESID 59 (H): H 5.160 5.160 8.201 -3.041 RESID 60 (E): N 122.190 122.190 125.444 -3.254 RESID 60 (E): HA 3.960 3.960 4.171 -0.211 RESID 60 (E): C 175.130 175.130 177.220 -2.090 RESID 60 (E): CA 59.010 59.010 59.253 -0.243 RESID 60 (E): CB 28.820 28.820 28.752 0.069 RESID 60 (E): H 7.960 7.960 8.777 -0.817 RESID 61 (S): N 116.940 116.940 113.358 3.582 RESID 61 (S): HA 4.200 4.200 4.346 -0.146 RESID 61 (S): CA 60.010 60.010 60.120 -0.110 RESID 61 (S): CB 63.140 63.140 63.492 -0.352 RESID 61 (S): H 8.540 8.540 8.496 0.044 RESID 62 (F): N 123.700 123.700 122.671 1.029 RESID 62 (F): HA 4.590 4.590 4.748 -0.158 RESID 62 (F): CA 57.400 57.400 56.249 1.151 RESID 62 (F): CB 38.400 38.400 39.029 -0.629 RESID 62 (F): H 8.640 8.640 8.114 0.526 RESID 63 (P): HA 4.410 4.410 4.487 -0.077 RESID 63 (P): C 176.400 176.400 176.259 0.141 RESID 63 (P): CA 62.600 62.600 63.459 -0.859 RESID 63 (P): CB 31.860 31.860 31.881 -0.021 RESID 64 (R): N 116.840 116.840 121.198 -4.358 RESID 64 (R): HA 4.100 4.100 4.119 -0.019 RESID 64 (R): CA 55.610 55.610 56.018 -0.408 RESID 64 (R): CB 28.830 28.830 28.842 -0.012 RESID 64 (R): H 8.890 8.890 8.756 0.134 RESID 65 (P): HA 3.990 3.990 4.346 -0.356 RESID 65 (P): C 175.800 175.800 176.740 -0.940 RESID 65 (P): CA 65.810 65.810 64.737 1.073 RESID 65 (P): CB 31.880 31.880 32.240 -0.360 RESID 66 (K): N 119.035 119.035 119.513 -0.478 RESID 66 (K): HA 4.610 4.610 4.528 0.082 RESID 66 (K): C 175.400 175.400 175.674 -0.274 RESID 66 (K): CA 55.453 55.453 55.375 0.078 RESID 66 (K): CB 31.730 31.730 33.229 -1.499 RESID 66 (K): H 7.630 7.630 7.926 -0.296 RESID 67 (R): N 127.394 127.394 128.248 -0.854 RESID 67 (R): HA 4.740 4.740 4.698 0.042 RESID 67 (R): C 174.500 174.500 174.995 -0.495 RESID 67 (R): CA 52.800 52.800 53.013 -0.213 RESID 67 (R): CB 29.714 29.714 30.335 -0.621 RESID 67 (R): H 8.855 8.855 8.488 0.367 RESID 68 (V): N 124.388 124.388 120.945 3.443 RESID 68 (V): HA 4.580 4.580 5.372 -0.792 RESID 68 (V): C 176.850 176.850 176.035 0.815 RESID 68 (V): CA 62.073 62.073 60.553 1.520 RESID 68 (V): CB 33.604 33.604 33.341 0.263 RESID 68 (V): H 8.681 8.681 8.318 0.363 RESID 69 (C): N 127.080 127.080 128.514 -1.434 RESID 69 (C): HA 5.070 5.070 4.865 0.205 RESID 69 (C): CA 58.346 58.346 57.523 0.823 RESID 69 (C): CB 30.170 30.170 28.491 1.679 RESID 69 (C): H 9.455 9.455 9.163 0.292 RESID 70 (K): N 125.480 125.480 124.329 1.151 RESID 70 (K): HA 4.490 4.490 4.552 -0.062 RESID 70 (K): C 174.300 174.300 176.643 -2.343 RESID 70 (K): CA 57.360 57.360 57.421 -0.061 RESID 70 (K): CB 33.170 33.170 33.282 -0.112 RESID 70 (K): H 9.050 9.050 8.629 0.421 RESID 71 (D): N 116.940 116.940 121.522 -4.582 RESID 71 (D): HA 5.100 5.100 4.764 0.336 RESID 71 (D): CA 51.080 51.080 52.967 -1.887 RESID 71 (D): CB 43.380 43.380 41.451 1.929 RESID 71 (D): H 7.620 7.620 8.093 -0.473 RESID 72 (P): HA 3.260 3.260 4.197 -0.937 RESID 72 (P): CA 60.650 60.650 63.035 -2.385 RESID 72 (P): CB 30.040 30.040 30.756 -0.716 RESID 73 (P): HA 4.100 4.100 3.983 0.117 RESID 73 (P): C 174.700 174.700 176.486 -1.786 RESID 73 (P): CA 61.690 61.690 63.855 -2.165 RESID 73 (P): CB 34.040 34.040 31.538 2.502 RESID 74 (Y): N 125.400 125.400 124.949 0.451 RESID 74 (Y): HA 4.850 4.850 4.430 0.420 RESID 74 (Y): C 172.900 172.900 175.259 -2.359 RESID 74 (Y): CA 55.670 55.670 58.697 -3.027 RESID 74 (Y): CB 35.400 35.400 36.573 -1.173 RESID 74 (Y): H 8.960 8.960 8.506 0.454 RESID 75 (K): N 121.400 121.400 119.808 1.592 RESID 75 (K): HA 5.590 5.590 5.427 0.163 RESID 75 (K): C 173.800 173.800 174.944 -1.144 RESID 75 (K): CA 54.650 54.650 54.229 0.421 RESID 75 (K): CB 35.890 35.890 37.151 -1.261 RESID 75 (K): H 7.670 7.670 7.958 -0.288 RESID 76 (V): N 119.800 119.800 122.243 -2.443 RESID 76 (V): HA 3.890 3.890 4.258 -0.368 RESID 76 (V): C 173.900 173.900 174.541 -0.641 RESID 76 (V): CA 61.730 61.730 60.502 1.228 RESID 76 (V): CB 35.540 35.540 34.623 0.917 RESID 76 (V): H 8.180 8.180 8.627 -0.447 RESID 77 (E): N 126.190 126.190 126.892 -0.702 RESID 77 (E): HA 4.950 4.950 4.964 -0.014 RESID 77 (E): C 174.700 174.700 175.375 -0.675 RESID 77 (E): CA 54.940 54.940 55.036 -0.096 RESID 77 (E): CB 31.550 31.550 31.144 0.406 RESID 77 (E): H 8.270 8.270 8.770 -0.500 RESID 78 (E): N 126.180 126.180 123.746 2.434 RESID 78 (E): HA 4.450 4.450 4.620 -0.170 RESID 78 (E): C 175.400 175.400 173.758 1.642 RESID 78 (E): CA 54.000 54.000 54.016 -0.016 RESID 78 (E): CB 37.100 37.100 33.646 3.454 RESID 78 (E): H 7.870 7.870 8.004 -0.134 RESID 79 (S): N 112.109 112.109 114.594 -2.485 RESID 79 (S): HA 5.560 5.560 5.544 0.016 RESID 79 (S): C 172.490 172.490 173.574 -1.084 RESID 79 (S): CA 57.754 57.754 56.029 1.726 RESID 79 (S): CB 65.861 65.861 65.543 0.318 RESID 79 (S): H 7.714 7.714 8.407 -0.693 RESID 80 (G): N 106.048 106.048 110.865 -4.817 RESID 80 (G): C 172.630 172.630 171.991 0.639 RESID 80 (G): CA 45.700 45.700 45.389 0.311 RESID 80 (G): H 8.828 8.828 8.724 0.104 RESID 81 (Y): N 115.280 115.280 116.029 -0.749 RESID 81 (Y): HA 5.680 5.680 5.303 0.377 RESID 81 (Y): C 174.100 174.100 174.111 -0.011 RESID 81 (Y): CA 55.500 55.500 57.229 -1.729 RESID 81 (Y): CB 41.000 41.000 40.611 0.389 RESID 81 (Y): H 8.770 8.770 7.916 0.854 RESID 82 (A): N 122.350 122.350 122.821 -0.471 RESID 82 (A): HA 4.440 4.440 4.521 -0.081 RESID 82 (A): CA 51.040 51.040 51.319 -0.279 RESID 82 (A): CB 22.400 22.400 21.105 1.295 RESID 82 (A): H 7.160 7.160 7.041 0.119 RESID 83 (G): N 107.100 107.100 108.074 -0.974 RESID 83 (G): C 172.500 172.500 173.553 -1.053 RESID 83 (G): CA 44.610 44.610 44.489 0.121 RESID 83 (G): H 8.220 8.220 8.281 -0.061 RESID 84 (F): N 111.660 111.660 116.262 -4.602 RESID 84 (F): HA 4.690 4.690 4.664 0.026 RESID 84 (F): C 172.460 172.460 173.095 -0.635 RESID 84 (F): CA 56.500 56.500 55.806 0.694 RESID 84 (F): CB 38.580 38.580 39.947 -1.367 RESID 84 (F): H 7.700 7.700 8.138 -0.438 RESID 85 (I): N 117.810 117.810 121.283 -3.473 RESID 85 (I): HA 4.310 4.310 4.044 0.266 RESID 85 (I): CA 59.340 59.340 60.745 -1.405 RESID 85 (I): CB 35.260 35.260 36.450 -1.190 RESID 85 (I): H 8.340 8.340 8.349 -0.009 RESID 86 (L): N 108.130 108.130 129.814 -21.684 RESID 86 (L): HA 4.980 4.980 4.922 0.058 RESID 86 (L): CA 53.200 53.200 50.939 2.261 RESID 86 (L): CB 45.300 45.300 44.694 0.606 RESID 86 (L): H 9.900 9.900 8.638 1.262 RESID 87 (P): HA 5.100 5.100 4.687 0.413 RESID 87 (P): C 175.340 175.340 175.923 -0.583 RESID 87 (P): CA 63.110 63.110 62.981 0.129 RESID 87 (P): CB 31.560 31.560 31.610 -0.050 RESID 88 (I): N 126.000 126.000 126.358 -0.358 RESID 88 (I): HA 4.790 4.790 4.508 0.282 RESID 88 (I): C 176.100 176.100 174.865 1.235 RESID 88 (I): CA 60.560 60.560 60.278 0.282 RESID 88 (I): CB 42.000 42.000 40.260 1.740 RESID 88 (I): H 9.380 9.380 9.018 0.362 RESID 89 (E): N 123.900 123.900 127.526 -3.626 RESID 89 (E): HA 5.200 5.200 5.004 0.196 RESID 89 (E): C 173.800 173.800 175.235 -1.435 RESID 89 (E): CA 53.970 53.970 54.370 -0.400 RESID 89 (E): CB 34.380 34.380 32.154 2.226 RESID 89 (E): H 9.320 9.320 8.358 0.962 RESID 90 (V): N 123.980 123.980 124.517 -0.537 RESID 90 (V): HA 4.160 4.160 3.876 0.284 RESID 90 (V): C 174.800 174.800 174.387 0.413 RESID 90 (V): CA 61.390 61.390 61.874 -0.484 RESID 90 (V): CB 32.490 32.490 32.860 -0.370 RESID 90 (V): H 8.630 8.630 7.782 0.848 RESID 91 (Y): N 124.230 124.230 125.954 -1.724 RESID 91 (Y): HA 4.660 4.660 4.875 -0.215 RESID 91 (Y): C 176.800 176.800 175.758 1.042 RESID 91 (Y): CA 56.700 56.700 57.146 -0.446 RESID 91 (Y): CB 40.240 40.240 39.773 0.467 RESID 91 (Y): H 8.640 8.640 9.015 -0.375 RESID 92 (F): N 121.200 121.200 121.592 -0.392 RESID 92 (F): HA 5.660 5.660 5.451 0.209 RESID 92 (F): CA 56.510 56.510 55.242 1.268 RESID 92 (F): CB 42.000 42.000 42.520 -0.520 RESID 92 (F): H 8.750 8.750 9.286 -0.536 RESID 93 (K): N 123.450 123.450 123.412 0.038 RESID 93 (K): HA 4.600 4.600 4.621 -0.021 RESID 93 (K): C 174.200 174.200 174.691 -0.491 RESID 93 (K): CA 55.180 55.180 55.453 -0.273 RESID 93 (K): CB 31.680 31.680 31.230 0.450 RESID 93 (K): H 8.560 8.560 8.730 -0.170 RESID 94 (N): N 118.800 118.800 122.841 -4.041 RESID 94 (N): HA 4.440 4.440 4.801 -0.361 RESID 94 (N): CA 51.210 51.210 52.516 -1.306 RESID 94 (N): CB 39.800 39.800 41.104 -1.304 RESID 94 (N): H 7.820 7.820 8.055 -0.235 RESID 95 (K): HA 4.330 4.330 4.613 -0.283 RESID 95 (K): C 175.800 175.800 176.003 -0.203 RESID 95 (K): CA 56.210 56.210 55.627 0.583 RESID 95 (K): CB 33.010 33.010 32.087 0.923 RESID 96 (E): N 118.330 118.330 121.044 -2.714 RESID 96 (E): HA 4.510 4.510 4.294 0.216 RESID 96 (E): C 173.200 173.200 175.488 -2.288 RESID 96 (E): CA 54.100 54.100 54.835 -0.735 RESID 96 (E): CB 31.470 31.470 30.987 0.483 RESID 96 (E): H 7.120 7.120 8.521 -1.401 RESID 97 (E): N 115.630 115.630 119.699 -4.069 RESID 97 (E): HA 4.430 4.430 4.066 0.364 RESID 97 (E): CA 54.860 54.860 56.528 -1.668 RESID 97 (E): CB 29.270 29.270 28.703 0.567 RESID 97 (E): H 8.060 8.060 8.611 -0.551 RESID 98 (P): HA 5.000 5.000 4.258 0.742 RESID 98 (P): C 175.900 175.900 176.837 -0.937 RESID 98 (P): CA 62.160 62.160 63.966 -1.806 RESID 98 (P): CB 34.000 34.000 31.786 2.214 RESID 99 (R): N 122.800 122.800 121.408 1.392 RESID 99 (R): HA 4.630 4.630 4.552 0.078 RESID 99 (R): C 175.800 175.800 175.451 0.349 RESID 99 (R): CA 56.200 56.200 55.612 0.588 RESID 99 (R): CB 30.410 30.410 30.321 0.089 RESID 99 (R): H 8.602 8.602 8.704 -0.102 RESID 100 (K): N 113.220 113.220 117.600 -4.380 RESID 100 (K): HA 4.940 4.940 5.021 -0.081 RESID 100 (K): C 174.100 174.100 175.113 -1.013 RESID 100 (K): CA 53.391 53.391 53.657 -0.266 RESID 100 (K): CB 34.720 34.720 35.496 -0.776 RESID 100 (K): H 7.650 7.650 7.332 0.318 RESID 101 (V): N 116.230 116.230 118.941 -2.711 RESID 101 (V): HA 4.270 4.270 4.328 -0.058 RESID 101 (V): C 171.600 171.600 173.522 -1.922 RESID 101 (V): CA 60.260 60.260 59.192 1.068 RESID 101 (V): CB 35.180 35.180 35.124 0.056 RESID 101 (V): H 8.120 8.120 8.358 -0.238 RESID 102 (R): N 124.980 124.980 124.087 0.893 RESID 102 (R): HA 5.160 5.160 4.675 0.485 RESID 102 (R): C 174.340 174.340 174.691 -0.351 RESID 102 (R): CA 53.750 53.750 54.782 -1.032 RESID 102 (R): CB 33.350 33.350 31.206 2.144 RESID 102 (R): H 7.930 7.930 8.027 -0.097 RESID 103 (F): N 124.590 124.590 126.344 -1.754 RESID 103 (F): HA 4.792 4.792 4.721 0.071 RESID 103 (F): C 174.280 174.280 174.719 -0.439 RESID 103 (F): CA 55.480 55.480 54.545 0.935 RESID 103 (F): CB 42.250 42.250 40.621 1.629 RESID 103 (F): H 9.390 9.390 9.139 0.251 RESID 104 (D): N 124.700 124.700 124.393 0.307 RESID 104 (D): HA 4.799 4.799 4.604 0.195 RESID 104 (D): C 174.500 174.500 174.297 0.203 RESID 104 (D): CA 54.390 54.390 53.844 0.546 RESID 104 (D): CB 40.230 40.230 40.790 -0.560 RESID 104 (D): H 9.010 9.010 8.972 0.038 RESID 105 (Y): N 129.840 129.840 123.446 6.394 RESID 105 (Y): HA 4.070 4.070 4.745 -0.675 RESID 105 (Y): C 173.100 173.100 173.070 0.030 RESID 105 (Y): CA 58.680 58.680 57.066 1.614 RESID 105 (Y): CB 41.850 41.850 42.481 -0.631 RESID 105 (Y): H 8.140 8.140 7.985 0.155 RESID 106 (D): N 126.800 126.800 127.271 -0.471 RESID 106 (D): HA 4.220 4.220 4.435 -0.215 RESID 106 (D): C 172.900 172.900 174.741 -1.841 RESID 106 (D): CA 53.510 53.510 53.535 -0.025 RESID 106 (D): CB 39.500 39.500 41.498 -1.998 RESID 106 (D): H 7.730 7.730 8.344 -0.614 RESID 107 (L): N 132.150 132.150 128.664 3.486 RESID 107 (L): HA 2.840 2.840 3.592 -0.752 RESID 107 (L): C 172.100 172.100 174.951 -2.851 RESID 107 (L): CA 53.200 53.200 53.777 -0.577 RESID 107 (L): CB 39.240 39.240 40.613 -1.373 RESID 107 (L): H 7.770 7.770 7.917 -0.147 RESID 108 (F): N 118.960 118.960 121.916 -2.956 RESID 108 (F): HA 4.690 4.690 4.912 -0.222 RESID 108 (F): C 174.300 174.300 173.719 0.581 RESID 108 (F): CA 54.690 54.690 55.308 -0.618 RESID 108 (F): CB 40.290 40.290 40.744 -0.454 RESID 108 (F): H 6.060 6.060 7.650 -1.590 RESID 109 (L): N 118.900 118.900 120.654 -1.754 RESID 109 (L): HA 4.400 4.400 4.581 -0.181 RESID 109 (L): CA 52.160 52.160 53.143 -0.983 RESID 109 (L): CB 43.080 43.080 45.591 -2.511 RESID 109 (L): H 8.388 8.388 8.205 0.183 RESID 111 (L): HA 4.440 4.440 4.546 -0.106 RESID 111 (L): C 177.300 177.300 177.408 -0.108 RESID 111 (L): CA 54.220 54.220 54.770 -0.550 RESID 111 (L): CB 43.870 43.870 42.915 0.955 RESID 112 (E): N 120.660 120.660 122.194 -1.534 RESID 112 (E): HA 4.170 4.170 4.082 0.088 RESID 112 (E): CA 58.460 58.460 58.133 0.327 RESID 112 (E): CB 29.190 29.190 29.162 0.028 RESID 112 (E): H 8.780 8.780 8.777 0.003 RESID 113 (G): C 173.900 173.900 173.828 0.072 RESID 113 (G): CA 44.950 44.950 44.928 0.022 RESID 114 (H): N 120.890 120.890 118.479 2.411 RESID 114 (H): HA 4.906 4.906 4.819 0.087 RESID 114 (H): CA 54.770 54.770 53.795 0.975 RESID 114 (H): CB 30.590 30.590 32.600 -2.010 RESID 114 (H): H 7.934 7.934 7.994 -0.060 RESID 115 (P): HA 4.800 4.800 4.176 0.624 RESID 115 (P): CA 62.090 62.090 62.879 -0.789 RESID 115 (P): CB 30.680 30.680 31.398 -0.718 RESID 116 (P): HA 4.210 4.210 4.356 -0.146 RESID 116 (P): C 176.600 176.600 176.229 0.371 RESID 116 (P): CB 32.300 32.300 32.817 -0.517 RESID 117 (V): N 127.480 127.480 119.939 7.541 RESID 117 (V): HA 3.790 3.790 4.234 -0.444 RESID 117 (V): CA 62.700 62.700 61.124 1.576 RESID 117 (V): CB 33.200 33.200 33.383 -0.183 RESID 117 (V): H 8.890 8.890 8.020 0.870 RESID 118 (N): HA 4.990 4.990 5.082 -0.092 RESID 118 (N): C 172.700 172.700 173.725 -1.025 RESID 118 (N): CA 53.360 53.360 53.146 0.214 RESID 118 (N): CB 39.200 39.200 39.820 -0.620 RESID 119 (H): N 124.930 124.930 125.663 -0.733 RESID 119 (H): HA 4.820 4.820 5.080 -0.260 RESID 119 (H): C 173.500 173.500 173.425 0.075 RESID 119 (H): CA 56.970 56.970 54.998 1.972 RESID 119 (H): CB 34.270 34.270 33.064 1.206 RESID 119 (H): H 8.790 8.790 8.370 0.420 RESID 120 (L): N 128.280 128.280 125.670 2.610 RESID 120 (L): HA 4.950 4.950 4.587 0.363 RESID 120 (L): C 174.030 174.030 175.663 -1.633 RESID 120 (L): CA 54.000 54.000 53.635 0.366 RESID 120 (L): CB 46.600 46.600 44.853 1.747 RESID 120 (L): H 7.460 7.460 8.608 -1.148 RESID 121 (R): N 128.060 128.060 122.088 5.972 RESID 121 (R): HA 4.640 4.640 4.516 0.124 RESID 121 (R): C 173.400 173.400 173.478 -0.078 RESID 121 (R): CA 54.360 54.360 55.094 -0.734 RESID 121 (R): CB 34.260 34.260 33.773 0.487 RESID 121 (R): H 9.860 9.860 8.572 1.288 RESID 122 (C): N 125.290 125.290 124.391 0.899 RESID 122 (C): HA 5.020 5.020 5.323 -0.303 RESID 122 (C): C 174.600 174.600 173.960 0.640 RESID 122 (C): CA 58.290 58.290 57.172 1.118 RESID 122 (C): CB 28.030 28.030 29.594 -1.564 RESID 122 (C): H 8.835 8.835 8.668 0.167 RESID 123 (E): N 125.920 125.920 124.946 0.974 RESID 123 (E): HA 4.680 4.680 4.483 0.197 RESID 123 (E): C 174.500 174.500 174.878 -0.378 RESID 123 (E): CA 54.420 54.420 54.583 -0.163 RESID 123 (E): CB 32.583 32.583 32.281 0.302 RESID 123 (E): H 8.970 8.970 9.110 -0.140 RESID 124 (K): N 121.837 121.837 125.682 -3.845 RESID 124 (K): HA 4.960 4.960 4.794 0.166 RESID 124 (K): C 175.700 175.700 176.074 -0.374 RESID 124 (K): CA 55.357 55.357 55.495 -0.138 RESID 124 (K): CB 34.189 34.189 33.587 0.602 RESID 124 (K): H 8.652 8.652 8.544 0.108 RESID 125 (L): N 127.000 127.000 129.012 -2.012 RESID 125 (L): HA 4.650 4.650 4.546 0.104 RESID 125 (L): C 175.110 175.110 175.244 -0.134 RESID 125 (L): CA 53.854 53.854 53.938 -0.084 RESID 125 (L): CB 44.267 44.267 43.517 0.750 RESID 125 (L): H 9.175 9.175 9.020 0.155 RESID 126 (T): N 117.779 117.779 119.619 -1.840 RESID 126 (T): HA 4.650 4.650 4.675 -0.025 RESID 126 (T): C 173.200 173.200 173.435 -0.235 RESID 126 (T): CA 62.036 62.036 61.585 0.451 RESID 126 (T): CB 70.284 70.284 70.124 0.160 RESID 126 (T): H 8.331 8.331 8.299 0.032 RESID 127 (F): N 126.576 126.576 126.753 -0.177 RESID 127 (F): HA 4.590 4.590 4.768 -0.178 RESID 127 (F): C 174.860 174.860 174.192 0.668 RESID 127 (F): CA 56.864 56.864 55.724 1.140 RESID 127 (F): CB 39.000 39.000 40.520 -1.520 RESID 127 (F): H 9.051 9.051 9.049 0.002 RESID 128 (N): N 123.040 123.040 121.818 1.222 RESID 128 (N): HA 4.620 4.620 4.779 -0.159 RESID 128 (N): CA 54.480 54.480 53.242 1.238 RESID 128 (N): CB 39.460 39.460 38.983 0.477 RESID 128 (N): H 8.880 8.880 8.861 0.019 RESID 129 (N): HA 4.760 4.760 4.546 0.214 RESID 129 (N): CA 52.900 52.900 53.739 -0.839 RESID 129 (N): CB 38.730 38.730 36.937 1.793 RESID 130 (P): HA 4.790 4.790 4.608 0.182 RESID 130 (P): C 177.470 177.470 176.748 0.722 RESID 130 (P): CA 62.574 62.574 62.542 0.032 RESID 130 (P): CB 32.310 32.310 32.501 -0.191 RESID 131 (T): N 113.400 113.400 110.660 2.740 RESID 131 (T): HA 4.300 4.300 4.298 0.002 RESID 131 (T): C 175.200 175.200 176.025 -0.825 RESID 131 (T): CA 62.200 62.200 60.981 1.219 RESID 131 (T): CB 70.600 70.600 69.951 0.649 RESID 131 (T): H 8.950 8.950 8.266 0.684 RESID 132 (E): N 122.199 122.199 124.514 -2.315 RESID 132 (E): HA 4.010 4.010 3.913 0.097 RESID 132 (E): C 178.700 178.700 177.839 0.861 RESID 132 (E): CA 60.294 60.294 60.718 -0.424 RESID 132 (E): CB 29.161 29.161 29.461 -0.300 RESID 132 (E): H 8.932 8.932 9.056 -0.124 RESID 133 (D): N 116.324 116.324 117.598 -1.274 RESID 133 (D): HA 4.330 4.330 4.406 -0.076 RESID 133 (D): C 177.800 177.800 178.448 -0.648 RESID 133 (D): CA 57.360 57.360 56.931 0.429 RESID 133 (D): CB 41.823 41.823 39.763 2.060 RESID 133 (D): H 8.490 8.490 8.749 -0.259 RESID 134 (F): N 119.914 119.914 122.138 -2.224 RESID 134 (F): HA 4.610 4.610 4.248 0.362 RESID 134 (F): C 177.300 177.300 177.076 0.224 RESID 134 (F): CA 59.538 59.538 59.982 -0.444 RESID 134 (F): CB 39.200 39.200 39.375 -0.175 RESID 134 (F): H 7.787 7.787 7.722 0.065 RESID 135 (R): N 119.794 119.794 120.668 -0.874 RESID 135 (R): HA 3.350 3.350 3.765 -0.415 RESID 135 (R): C 177.370 177.370 178.124 -0.754 RESID 135 (R): CA 60.376 60.376 60.027 0.349 RESID 135 (R): CB 30.396 30.396 30.063 0.333 RESID 135 (R): H 9.087 9.087 8.324 0.763 RESID 136 (R): N 114.554 114.554 118.661 -4.107 RESID 136 (R): HA 3.820 3.820 3.964 -0.144 RESID 136 (R): C 178.950 178.950 178.646 0.304 RESID 136 (R): CA 59.300 59.300 59.752 -0.452 RESID 136 (R): CB 30.217 30.217 30.063 0.154 RESID 136 (R): H 7.747 7.747 8.482 -0.735 RESID 137 (K): N 118.298 118.298 119.137 -0.839 RESID 137 (K): HA 3.900 3.900 4.066 -0.166 RESID 137 (K): C 177.980 177.980 178.744 -0.764 RESID 137 (K): CA 60.395 60.395 59.441 0.954 RESID 137 (K): CB 32.447 32.447 32.368 0.079 RESID 137 (K): H 7.154 7.154 7.441 -0.287 RESID 138 (L): N 117.159 117.159 119.025 -1.866 RESID 138 (L): HA 3.420 3.420 3.804 -0.384 RESID 138 (L): C 179.100 179.100 178.465 0.635 RESID 138 (L): CA 57.231 57.231 57.156 0.076 RESID 138 (L): CB 42.328 42.328 41.542 0.786 RESID 138 (L): H 7.709 7.709 7.750 -0.041 RESID 139 (L): N 115.158 115.158 116.932 -1.774 RESID 139 (L): HA 4.150 4.150 4.153 -0.003 RESID 139 (L): C 177.600 177.600 178.488 -0.888 RESID 139 (L): CA 55.529 55.529 56.566 -1.037 RESID 139 (L): CB 41.744 41.744 42.011 -0.267 RESID 139 (L): H 7.507 7.507 8.242 -0.735 RESID 140 (K): N 120.256 120.256 119.696 0.560 RESID 140 (K): HA 4.110 4.110 4.026 0.084 RESID 140 (K): C 175.800 175.800 177.272 -1.472 RESID 140 (K): CA 57.052 57.052 57.464 -0.412 RESID 140 (K): CB 32.646 32.646 32.668 -0.022 RESID 140 (K): H 7.304 7.304 7.568 -0.264 N HA C CA CB H RESID 5 (A): 3.150 -0.202 ----- 1.389 -0.913 0.669 RESID 6 (S): ----- 0.151 ----- -0.037 1.313 ----- RESID 7 (S): ----- -0.317 ----- 0.846 -1.691 ----- RESID 8 (C): ----- 0.085 -0.036 -0.449 0.830 ----- RESID 9 (A): -4.022 -0.420 1.073 1.493 -0.725 -0.546 RESID 10 (V): -1.841 -0.003 -1.048 0.462 1.304 -0.134 RESID 11 (Q): 1.600 0.276 0.032 -0.428 1.044 0.212 RESID 12 (V): 1.426 0.264 -0.488 0.525 1.786 0.175 RESID 13 (K): 0.363 -0.124 0.065 0.072 0.321 -0.114 RESID 14 (L): -4.478 -0.425 0.104 0.224 0.145 -0.284 RESID 15 (E): -1.172 -0.371 -1.089 1.167 -0.980 0.179 RESID 16 (L): -3.028 -0.172 -1.323 0.285 3.699 0.581 RESID 17 (G): -2.573 ----- -1.251 2.150 ----- -1.575 RESID 18 (H): -5.537 0.463 -0.282 0.093 1.391 -0.337 RESID 19 (R): -4.016 -0.267 1.126 -0.646 1.216 0.732 RESID 20 (A): -5.907 0.371 0.247 0.952 2.126 -0.684 RESID 21 (Q): -2.464 0.166 ----- 0.298 -0.006 0.426 RESID 22 (V): ----- -0.838 1.130 2.926 -2.895 ----- RESID 23 (R): 3.503 -0.520 ----- 1.282 0.885 0.016 RESID 24 (K): ----- -0.179 0.632 1.108 -0.653 ----- RESID 25 (K): -3.383 0.104 ----- -0.552 1.389 0.074 RESID 26 (P): ----- 0.311 0.485 -0.504 0.151 ----- RESID 27 (T): -3.552 0.274 0.263 -0.195 1.568 0.178 RESID 28 (V): 2.649 -0.084 1.003 0.541 -0.106 0.448 RESID 29 (E): -1.547 -0.164 -0.565 1.922 -0.102 0.040 RESID 30 (G): -2.738 ----- 0.723 -1.089 ----- 0.240 RESID 31 (F): 0.626 -0.072 0.161 1.155 -4.311 0.112 RESID 32 (T): -3.796 -0.038 0.851 -0.373 0.815 -1.040 RESID 33 (H): 1.322 0.120 0.218 0.924 1.835 0.462 RESID 34 (D): -1.943 -0.169 0.109 -0.374 -0.709 -0.265 RESID 35 (W): -2.438 -0.086 1.170 0.709 1.927 0.471 RESID 36 (M): -3.635 -0.071 -1.234 1.073 -0.120 0.063 RESID 37 (V): 3.524 0.184 -2.279 -1.371 2.208 0.312 RESID 38 (F): 1.595 0.025 -0.615 0.818 0.509 -0.456 RESID 39 (V): -1.263 -0.828 -0.244 1.545 0.753 -0.399 RESID 40 (R): -0.058 0.270 -1.706 1.059 -0.400 1.060 RESID 41 (G): 0.046 ----- ----- 1.374 ----- 0.877 RESID 42 (P): ----- 0.131 0.928 -1.511 0.794 ----- RESID 43 (E): -1.115 -0.213 0.762 0.222 0.634 0.123 RESID 44 (H): 2.788 0.200 0.842 0.436 -0.079 0.405 RESID 45 (S): -0.181 0.167 -1.190 0.278 0.557 0.349 RESID 46 (N): 1.787 0.394 0.435 -0.582 -0.647 0.754 RESID 47 (I): -4.615 -0.190 -0.653 1.932 -0.466 -0.221 RESID 48 (Q): 2.705 0.068 -1.023 -0.215 -0.990 0.724 RESID 49 (H): -1.493 0.185 -0.200 -0.162 1.214 -0.527 RESID 50 (F): -2.231 0.401 -1.022 -0.647 0.846 0.071 RESID 51 (V): 6.180 -0.267 -0.912 0.273 0.881 -0.289 RESID 52 (E): 1.364 -0.411 -0.084 0.254 0.144 0.438 RESID 53 (K): -7.390 0.077 -1.907 -0.496 -1.541 -0.333 RESID 54 (V): -1.007 -0.048 -0.128 0.789 -1.332 0.303 RESID 55 (V): 5.248 -0.638 0.290 1.486 -1.865 0.845 RESID 56 (F): -0.736 -0.134 -0.817 0.500 0.075 0.170 RESID 57 (H): -1.055 -0.139 -0.337 -1.301 1.986 0.436 RESID 58 (L): -2.280 -0.224 -2.491 1.127 -1.604 0.289 RESID 59 (H): 0.316 ----- -1.532 3.139 -0.378 -3.041 RESID 60 (E): -3.254 -0.211 -2.090 -0.243 0.069 -0.817 RESID 61 (S): 3.582 -0.146 ----- -0.110 -0.352 0.044 RESID 62 (F): 1.029 -0.158 ----- 1.151 -0.629 0.526 RESID 63 (P): ----- -0.077 0.141 -0.859 -0.021 ----- RESID 64 (R): -4.358 -0.019 ----- -0.408 -0.012 0.134 RESID 65 (P): ----- -0.356 -0.940 1.073 -0.360 ----- RESID 66 (K): -0.478 0.082 -0.274 0.078 -1.499 -0.296 RESID 67 (R): -0.854 0.042 -0.495 -0.213 -0.621 0.367 RESID 68 (V): 3.443 -0.792 0.815 1.520 0.263 0.363 RESID 69 (C): -1.434 0.205 ----- 0.823 1.679 0.292 RESID 70 (K): 1.151 -0.062 -2.343 -0.061 -0.112 0.421 RESID 71 (D): -4.582 0.336 ----- -1.887 1.929 -0.473 RESID 72 (P): ----- -0.937 ----- -2.385 -0.716 ----- RESID 73 (P): ----- 0.117 -1.786 -2.165 2.502 ----- RESID 74 (Y): 0.451 0.420 -2.359 -3.027 -1.173 0.454 RESID 75 (K): 1.592 0.163 -1.144 0.421 -1.261 -0.288 RESID 76 (V): -2.443 -0.368 -0.641 1.228 0.917 -0.447 RESID 77 (E): -0.702 -0.014 -0.675 -0.096 0.406 -0.500 RESID 78 (E): 2.434 -0.170 1.642 -0.016 3.454 -0.134 RESID 79 (S): -2.485 0.016 -1.084 1.726 0.318 -0.693 RESID 80 (G): -4.817 ----- 0.639 0.311 ----- 0.104 RESID 81 (Y): -0.749 0.377 -0.011 -1.729 0.389 0.854 RESID 82 (A): -0.471 -0.081 ----- -0.279 1.295 0.119 RESID 83 (G): -0.974 ----- -1.053 0.121 ----- -0.061 RESID 84 (F): -4.602 0.026 -0.635 0.694 -1.367 -0.438 RESID 85 (I): -3.473 0.266 ----- -1.405 -1.190 -0.009 RESID 86 (L): -21.684 0.058 ----- 2.261 0.606 1.262 RESID 87 (P): ----- 0.413 -0.583 0.129 -0.050 ----- RESID 88 (I): -0.358 0.282 1.235 0.282 1.740 0.362 RESID 89 (E): -3.626 0.196 -1.435 -0.400 2.226 0.962 RESID 90 (V): -0.537 0.284 0.413 -0.484 -0.370 0.848 RESID 91 (Y): -1.724 -0.215 1.042 -0.446 0.467 -0.375 RESID 92 (F): -0.392 0.209 ----- 1.268 -0.520 -0.536 RESID 93 (K): 0.038 -0.021 -0.491 -0.273 0.450 -0.170 RESID 94 (N): -4.041 -0.361 ----- -1.306 -1.304 -0.235 RESID 95 (K): ----- -0.283 -0.203 0.583 0.923 ----- RESID 96 (E): -2.714 0.216 -2.288 -0.735 0.483 -1.401 RESID 97 (E): -4.069 0.364 ----- -1.668 0.567 -0.551 RESID 98 (P): ----- 0.742 -0.937 -1.806 2.214 ----- RESID 99 (R): 1.392 0.078 0.349 0.588 0.089 -0.102 RESID 100 (K): -4.380 -0.081 -1.013 -0.266 -0.776 0.318 RESID 101 (V): -2.711 -0.058 -1.922 1.068 0.056 -0.238 RESID 102 (R): 0.893 0.485 -0.351 -1.032 2.144 -0.097 RESID 103 (F): -1.754 0.071 -0.439 0.935 1.629 0.251 RESID 104 (D): 0.307 0.195 0.203 0.546 -0.560 0.038 RESID 105 (Y): 6.394 -0.675 0.030 1.614 -0.631 0.155 RESID 106 (D): -0.471 -0.215 -1.841 -0.025 -1.998 -0.614 RESID 107 (L): 3.486 -0.752 -2.851 -0.577 -1.373 -0.147 RESID 108 (F): -2.956 -0.222 0.581 -0.618 -0.454 -1.590 RESID 109 (L): -1.754 -0.181 ----- -0.983 -2.511 0.183 RESID 111 (L): ----- -0.106 -0.108 -0.550 0.955 ----- RESID 112 (E): -1.534 0.088 ----- 0.327 0.028 0.003 RESID 113 (G): ----- ----- 0.072 0.022 ----- ----- RESID 114 (H): 2.411 0.087 ----- 0.975 -2.010 -0.060 RESID 115 (P): ----- 0.624 ----- -0.789 -0.718 ----- RESID 116 (P): ----- -0.146 0.371 ----- -0.517 ----- RESID 117 (V): 7.541 -0.444 ----- 1.576 -0.183 0.870 RESID 118 (N): ----- -0.092 -1.025 0.214 -0.620 ----- RESID 119 (H): -0.733 -0.260 0.075 1.972 1.206 0.420 RESID 120 (L): 2.610 0.363 -1.633 0.366 1.747 -1.148 RESID 121 (R): 5.972 0.124 -0.078 -0.734 0.487 1.288 RESID 122 (C): 0.899 -0.303 0.640 1.118 -1.564 0.167 RESID 123 (E): 0.974 0.197 -0.378 -0.163 0.302 -0.140 RESID 124 (K): -3.845 0.166 -0.374 -0.138 0.602 0.108 RESID 125 (L): -2.012 0.104 -0.134 -0.084 0.750 0.155 RESID 126 (T): -1.840 -0.025 -0.235 0.451 0.160 0.032 RESID 127 (F): -0.177 -0.178 0.668 1.140 -1.520 0.002 RESID 128 (N): 1.222 -0.159 ----- 1.238 0.477 0.019 RESID 129 (N): ----- 0.214 ----- -0.839 1.793 ----- RESID 130 (P): ----- 0.182 0.722 0.032 -0.191 ----- RESID 131 (T): 2.740 0.002 -0.825 1.219 0.649 0.684 RESID 132 (E): -2.315 0.097 0.861 -0.424 -0.300 -0.124 RESID 133 (D): -1.274 -0.076 -0.648 0.429 2.060 -0.259 RESID 134 (F): -2.224 0.362 0.224 -0.444 -0.175 0.065 RESID 135 (R): -0.874 -0.415 -0.754 0.349 0.333 0.763 RESID 136 (R): -4.107 -0.144 0.304 -0.452 0.154 -0.735 RESID 137 (K): -0.839 -0.166 -0.764 0.954 0.079 -0.287 RESID 138 (L): -1.866 -0.384 0.635 0.076 0.786 -0.041 RESID 139 (L): -1.774 -0.003 -0.888 -1.037 -0.267 -0.735 RESID 140 (K): 0.560 0.084 -1.472 -0.412 -0.022 -0.264 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 114 Average Difference: 0.916 +/- 3.410 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 140 Average Difference: 0.040 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 110 Average Difference: 0.362 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 135 Average Difference: -0.180 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 130 Average Difference: -0.173 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 114 Average Difference: -0.005 +/- 0.606 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.732 -0.932 RESID 4 (M): CA 55.350 55.350 56.555 -1.205 RESID 4 (M): CB 32.880 32.880 32.519 0.361 RESID 5 (A): N 125.230 125.230 121.329 3.901 RESID 5 (A): HA 4.350 4.350 4.258 0.092 RESID 5 (A): CA 52.430 52.430 54.189 -1.759 RESID 5 (A): CB 19.370 19.370 19.026 0.344 RESID 5 (A): H 8.320 8.320 8.005 0.315 RESID 6 (S): HA 4.490 4.490 4.487 0.003 RESID 6 (S): CA 58.200 58.200 57.597 0.603 RESID 6 (S): CB 63.700 63.700 61.957 1.743 RESID 7 (S): HA 4.530 4.530 5.125 -0.595 RESID 7 (S): CA 58.200 58.200 57.889 0.311 RESID 7 (S): CB 63.700 63.700 64.257 -0.557 RESID 8 (C): HA 4.610 4.610 4.662 -0.052 RESID 8 (C): C 173.500 173.500 172.745 0.755 RESID 8 (C): CA 58.340 58.340 58.858 -0.518 RESID 8 (C): CB 28.490 28.490 30.266 -1.776 RESID 9 (A): N 124.700 124.700 131.669 -6.969 RESID 9 (A): HA 4.790 4.790 5.302 -0.512 RESID 9 (A): C 177.400 177.400 176.194 1.206 RESID 9 (A): CA 52.070 52.070 50.717 1.353 RESID 9 (A): CB 20.629 20.629 20.829 -0.200 RESID 9 (A): H 7.960 7.960 8.260 -0.300 RESID 10 (V): N 120.124 120.124 123.545 -3.421 RESID 10 (V): HA 4.290 4.290 4.322 -0.032 RESID 10 (V): C 173.900 173.900 174.909 -1.009 RESID 10 (V): CA 61.550 61.550 61.211 0.339 RESID 10 (V): CB 34.900 34.900 33.320 1.580 RESID 10 (V): H 8.424 8.424 8.438 -0.014 RESID 11 (Q): N 125.818 125.818 124.652 1.166 RESID 11 (Q): HA 5.560 5.560 5.299 0.261 RESID 11 (Q): C 175.400 175.400 175.461 -0.061 RESID 11 (Q): CA 54.123 54.123 54.374 -0.251 RESID 11 (Q): CB 32.029 32.029 30.624 1.405 RESID 11 (Q): H 8.636 8.636 8.409 0.227 RESID 12 (V): N 119.106 119.106 118.154 0.952 RESID 12 (V): HA 4.630 4.630 4.345 0.285 RESID 12 (V): C 173.800 173.800 174.429 -0.629 RESID 12 (V): CA 59.800 59.800 59.548 0.252 RESID 12 (V): CB 35.711 35.711 33.565 2.146 RESID 12 (V): H 8.827 8.827 8.516 0.311 RESID 13 (K): N 121.700 121.700 121.767 -0.067 RESID 13 (K): HA 5.200 5.200 5.165 0.035 RESID 13 (K): C 175.030 175.030 174.886 0.144 RESID 13 (K): CA 55.430 55.430 55.670 -0.240 RESID 13 (K): CB 35.920 35.920 35.043 0.877 RESID 13 (K): H 8.234 8.234 8.368 -0.134 RESID 14 (L): N 119.100 119.100 125.854 -6.754 RESID 14 (L): HA 4.950 4.950 5.221 -0.271 RESID 14 (L): C 175.110 175.110 175.329 -0.219 RESID 14 (L): CA 53.357 53.357 53.439 -0.082 RESID 14 (L): CB 46.921 46.921 45.448 1.473 RESID 14 (L): H 8.840 8.840 9.115 -0.275 RESID 15 (E): N 120.978 120.978 123.119 -2.141 RESID 15 (E): HA 4.990 4.990 5.314 -0.324 RESID 15 (E): C 173.800 173.800 174.889 -1.089 RESID 15 (E): CA 55.428 55.428 54.353 1.075 RESID 15 (E): CB 31.826 31.826 32.528 -0.702 RESID 15 (E): H 9.181 9.181 9.189 -0.008 RESID 16 (L): N 124.438 124.438 127.524 -3.086 RESID 16 (L): HA 5.110 5.110 5.260 -0.150 RESID 16 (L): C 174.700 174.700 176.028 -1.328 RESID 16 (L): CA 53.076 53.076 52.794 0.282 RESID 16 (L): CB 44.892 44.892 41.146 3.746 RESID 16 (L): H 8.891 8.891 8.316 0.575 RESID 17 (G): N 108.067 108.067 110.740 -2.673 RESID 17 (G): C 170.350 170.350 171.606 -1.256 RESID 17 (G): CA 46.984 46.984 44.564 2.420 RESID 17 (G): H 7.227 7.227 8.884 -1.657 RESID 18 (H): N 111.200 111.200 116.903 -5.703 RESID 18 (H): HA 5.620 5.620 5.121 0.499 RESID 18 (H): C 172.400 172.400 172.682 -0.282 RESID 18 (H): CA 54.940 54.940 54.848 0.092 RESID 18 (H): CB 34.160 34.160 32.598 1.562 RESID 18 (H): H 8.150 8.150 8.595 -0.445 RESID 19 (R): N 117.800 117.800 121.819 -4.019 RESID 19 (R): HA 5.100 5.100 5.294 -0.194 RESID 19 (R): C 175.800 175.800 174.441 1.359 RESID 19 (R): CA 53.500 53.500 54.080 -0.580 RESID 19 (R): CB 34.650 34.650 33.736 0.914 RESID 19 (R): H 9.010 9.010 8.800 0.210 RESID 20 (A): N 120.390 120.390 126.092 -5.702 RESID 20 (A): HA 5.540 5.540 5.381 0.159 RESID 20 (A): C 175.800 175.800 175.010 0.790 RESID 20 (A): CA 51.590 51.590 50.501 1.089 RESID 20 (A): CB 23.750 23.750 22.991 0.759 RESID 20 (A): H 8.070 8.070 8.912 -0.842 RESID 21 (Q): N 121.790 121.790 123.044 -1.254 RESID 21 (Q): HA 5.230 5.230 4.936 0.294 RESID 21 (Q): CA 54.330 54.330 53.886 0.444 RESID 21 (Q): CB 32.900 32.900 33.666 -0.766 RESID 21 (Q): H 9.240 9.240 8.692 0.548 RESID 22 (V): HA 3.630 3.630 4.270 -0.640 RESID 22 (V): C 176.500 176.500 175.029 1.471 RESID 22 (V): CA 63.030 63.030 60.301 2.729 RESID 22 (V): CB 31.600 31.600 34.160 -2.560 RESID 23 (R): N 127.840 127.840 126.370 1.470 RESID 23 (R): HA 4.130 4.130 4.571 -0.441 RESID 23 (R): CA 56.200 56.200 55.139 1.062 RESID 23 (R): CB 32.150 32.150 30.970 1.180 RESID 23 (R): H 8.720 8.720 8.875 -0.155 RESID 24 (K): HA 4.040 4.040 4.186 -0.146 RESID 24 (K): C 176.960 176.960 176.442 0.518 RESID 24 (K): CA 58.800 58.800 57.230 1.570 RESID 24 (K): CB 32.060 32.060 32.872 -0.812 RESID 25 (K): N 115.870 115.870 119.585 -3.715 RESID 25 (K): HA 4.830 4.830 4.736 0.094 RESID 25 (K): CA 52.960 52.960 53.398 -0.438 RESID 25 (K): CB 35.080 35.080 33.433 1.647 RESID 25 (K): H 7.720 7.720 7.649 0.071 RESID 26 (P): HA 4.830 4.830 4.558 0.272 RESID 26 (P): C 177.400 177.400 176.918 0.482 RESID 26 (P): CA 62.650 62.650 63.089 -0.439 RESID 26 (P): CB 32.390 32.390 32.232 0.158 RESID 27 (T): N 111.270 111.270 114.695 -3.425 RESID 27 (T): HA 4.530 4.530 4.264 0.266 RESID 27 (T): C 177.300 177.300 177.013 0.287 RESID 27 (T): CA 61.300 61.300 61.309 -0.009 RESID 27 (T): CB 71.460 71.460 69.930 1.530 RESID 27 (T): H 8.380 8.380 8.181 0.199 RESID 28 (V): N 121.170 121.170 118.740 2.430 RESID 28 (V): HA 3.883 3.883 3.955 -0.072 RESID 28 (V): C 177.030 177.030 176.046 0.984 RESID 28 (V): CA 65.200 65.200 64.647 0.553 RESID 28 (V): CB 31.400 31.400 31.557 -0.157 RESID 28 (V): H 8.910 8.910 8.448 0.462 RESID 29 (E): N 116.800 116.800 118.337 -1.537 RESID 29 (E): HA 3.920 3.920 4.105 -0.185 RESID 29 (E): C 176.200 176.200 176.783 -0.583 RESID 29 (E): CA 57.250 57.250 55.362 1.888 RESID 29 (E): CB 28.170 28.170 28.350 -0.180 RESID 29 (E): H 7.990 7.990 7.936 0.054 RESID 30 (G): N 105.500 105.500 108.291 -2.791 RESID 30 (G): C 174.900 174.900 174.192 0.708 RESID 30 (G): CA 44.460 44.460 45.563 -1.103 RESID 30 (G): H 7.950 7.950 7.773 0.177 RESID 31 (F): N 119.300 119.300 118.890 0.410 RESID 31 (F): HA 4.760 4.760 4.881 -0.121 RESID 31 (F): C 176.400 176.400 176.176 0.224 RESID 31 (F): CA 55.900 55.900 54.590 1.310 RESID 31 (F): CB 35.500 35.500 39.480 -3.980 RESID 31 (F): H 7.520 7.520 7.514 0.006 RESID 32 (T): N 112.300 112.300 116.660 -4.360 RESID 32 (T): HA 4.330 4.330 4.342 -0.012 RESID 32 (T): C 175.200 175.200 174.431 0.769 RESID 32 (T): CA 62.780 62.780 63.363 -0.583 RESID 32 (T): CB 70.350 70.350 69.678 0.672 RESID 32 (T): H 7.770 7.770 8.827 -1.057 RESID 33 (H): N 121.900 121.900 120.813 1.087 RESID 33 (H): HA 5.500 5.500 5.399 0.101 RESID 33 (H): C 173.880 173.880 173.630 0.250 RESID 33 (H): CA 56.780 56.780 55.964 0.816 RESID 33 (H): CB 35.640 35.640 33.102 2.538 RESID 33 (H): H 9.110 9.110 8.797 0.313 RESID 34 (D): N 120.300 120.300 122.766 -2.466 RESID 34 (D): HA 5.400 5.400 5.489 -0.089 RESID 34 (D): C 175.100 175.100 175.307 -0.207 RESID 34 (D): CA 53.310 53.310 53.409 -0.099 RESID 34 (D): CB 43.000 43.000 42.706 0.294 RESID 34 (D): H 8.810 8.810 8.835 -0.025 RESID 35 (W): N 119.800 119.800 121.647 -1.847 RESID 35 (W): HA 5.730 5.730 5.802 -0.072 RESID 35 (W): C 174.900 174.900 173.707 1.193 RESID 35 (W): CA 54.900 54.900 54.379 0.521 RESID 35 (W): CB 34.670 34.670 32.985 1.685 RESID 35 (W): H 9.250 9.250 8.770 0.480 RESID 36 (M): N 120.980 120.980 124.001 -3.021 RESID 36 (M): HA 5.750 5.750 5.883 -0.133 RESID 36 (M): C 173.700 173.700 174.685 -0.985 RESID 36 (M): CA 54.830 54.830 53.708 1.122 RESID 36 (M): CB 35.220 35.220 36.094 -0.874 RESID 36 (M): H 9.080 9.080 9.180 -0.100 RESID 37 (V): N 126.220 126.220 121.979 4.241 RESID 37 (V): HA 5.310 5.310 5.141 0.169 RESID 37 (V): C 172.300 172.300 174.495 -2.195 RESID 37 (V): CA 58.540 58.540 59.600 -1.060 RESID 37 (V): CB 35.070 35.070 33.386 1.685 RESID 37 (V): H 9.080 9.080 8.986 0.094 RESID 38 (F): N 120.640 120.640 118.642 1.998 RESID 38 (F): HA 5.970 5.970 6.044 -0.074 RESID 38 (F): C 172.960 172.960 173.556 -0.596 RESID 38 (F): CA 56.130 56.130 55.475 0.655 RESID 38 (F): CB 43.000 43.000 42.524 0.476 RESID 38 (F): H 8.320 8.320 8.760 -0.440 RESID 39 (V): N 116.500 116.500 117.694 -1.194 RESID 39 (V): HA 5.010 5.010 5.826 -0.816 RESID 39 (V): C 174.700 174.700 174.812 -0.112 RESID 39 (V): CA 61.640 61.640 60.096 1.544 RESID 39 (V): CB 35.400 35.400 34.722 0.678 RESID 39 (V): H 8.580 8.580 9.102 -0.522 RESID 40 (R): N 124.100 124.100 124.615 -0.515 RESID 40 (R): HA 5.080 5.080 5.139 -0.059 RESID 40 (R): C 173.800 173.800 175.377 -1.577 RESID 40 (R): CA 54.300 54.300 54.324 -0.024 RESID 40 (R): CB 33.580 33.580 34.760 -1.180 RESID 40 (R): H 9.880 9.880 8.895 0.985 RESID 41 (G): N 107.640 107.640 107.718 -0.078 RESID 41 (G): CA 43.970 43.970 42.977 0.994 RESID 41 (G): H 8.910 8.910 8.331 0.579 RESID 42 (P): HA 4.490 4.490 4.474 0.016 RESID 42 (P): C 177.300 177.300 175.942 1.358 RESID 42 (P): CA 62.440 62.440 62.821 -0.381 RESID 42 (P): CB 32.110 32.110 31.475 0.635 RESID 43 (E): N 121.050 121.050 124.562 -3.512 RESID 43 (E): HA 3.790 3.790 3.994 -0.204 RESID 43 (E): C 176.110 176.110 175.928 0.182 RESID 43 (E): CA 57.850 57.850 57.597 0.253 RESID 43 (E): CB 27.850 27.850 27.223 0.627 RESID 43 (E): H 9.060 9.060 9.018 0.042 RESID 44 (H): N 114.100 114.100 113.672 0.428 RESID 44 (H): HA 4.351 4.351 4.158 0.193 RESID 44 (H): C 175.170 175.170 174.238 0.932 RESID 44 (H): CA 57.650 57.650 57.178 0.472 RESID 44 (H): CB 28.370 28.370 29.489 -1.119 RESID 44 (H): H 8.420 8.420 8.883 -0.463 RESID 45 (S): N 115.540 115.540 117.592 -2.052 RESID 45 (S): HA 4.560 4.560 4.316 0.244 RESID 45 (S): C 173.700 173.700 173.647 0.053 RESID 45 (S): CA 58.710 58.710 59.544 -0.834 RESID 45 (S): CB 64.500 64.500 63.760 0.740 RESID 45 (S): H 7.870 7.870 7.589 0.281 RESID 46 (N): N 123.900 123.900 124.671 -0.771 RESID 46 (N): HA 5.120 5.120 4.630 0.490 RESID 46 (N): C 176.300 176.300 175.767 0.533 RESID 46 (N): CA 52.690 52.690 53.830 -1.140 RESID 46 (N): CB 38.730 38.730 39.027 -0.297 RESID 46 (N): H 9.480 9.480 8.625 0.855 RESID 47 (I): N 115.240 115.240 119.128 -3.888 RESID 47 (I): HA 3.940 3.940 3.974 -0.034 RESID 47 (I): C 176.000 176.000 176.741 -0.741 RESID 47 (I): CA 63.200 63.200 62.291 0.909 RESID 47 (I): CB 36.700 36.700 37.462 -0.762 RESID 47 (I): H 8.170 8.170 8.464 -0.294 RESID 48 (Q): N 123.200 123.200 120.357 2.843 RESID 48 (Q): HA 4.280 4.280 4.305 -0.025 RESID 48 (Q): C 175.670 175.670 177.264 -1.594 RESID 48 (Q): CA 57.900 57.900 58.175 -0.275 RESID 48 (Q): CB 26.990 26.990 27.516 -0.526 RESID 48 (Q): H 8.850 8.850 8.550 0.300 RESID 49 (H): N 115.400 115.400 118.407 -3.007 RESID 49 (H): HA 4.570 4.570 4.408 0.162 RESID 49 (H): C 176.380 176.380 177.648 -1.268 RESID 49 (H): CA 58.750 58.750 59.474 -0.724 RESID 49 (H): CB 31.620 31.620 30.352 1.268 RESID 49 (H): H 7.400 7.400 7.741 -0.341 RESID 50 (F): N 109.800 109.800 115.976 -6.176 RESID 50 (F): HA 5.230 5.230 4.847 0.383 RESID 50 (F): C 173.800 173.800 174.522 -0.722 RESID 50 (F): CA 56.660 56.660 57.505 -0.845 RESID 50 (F): CB 41.000 41.000 39.770 1.230 RESID 50 (F): H 7.570 7.570 7.750 -0.180 RESID 51 (V): N 127.810 127.810 120.554 7.256 RESID 51 (V): HA 4.370 4.370 4.681 -0.311 RESID 51 (V): C 174.500 174.500 175.257 -0.757 RESID 51 (V): CA 63.000 63.000 62.679 0.321 RESID 51 (V): CB 33.280 33.280 32.894 0.386 RESID 51 (V): H 7.810 7.810 7.934 -0.124 RESID 52 (E): N 130.700 130.700 127.917 2.783 RESID 52 (E): HA 3.980 3.980 4.639 -0.659 RESID 52 (E): C 175.400 175.400 175.154 0.246 RESID 52 (E): CA 58.000 58.000 56.931 1.069 RESID 52 (E): CB 31.580 31.580 32.983 -1.403 RESID 52 (E): H 9.380 9.380 9.305 0.075 RESID 53 (K): N 109.200 109.200 118.190 -8.990 RESID 53 (K): HA 4.800 4.800 5.065 -0.265 RESID 53 (K): C 172.300 172.300 174.432 -2.132 RESID 53 (K): CA 54.840 54.840 54.844 -0.004 RESID 53 (K): CB 34.250 34.250 35.999 -1.749 RESID 53 (K): H 7.190 7.190 7.430 -0.240 RESID 54 (V): N 120.380 120.380 122.350 -1.970 RESID 54 (V): HA 4.770 4.770 4.798 -0.028 RESID 54 (V): C 173.600 173.600 173.840 -0.240 RESID 54 (V): CA 61.040 61.040 60.142 0.898 RESID 54 (V): CB 34.700 34.700 35.974 -1.274 RESID 54 (V): H 8.450 8.450 8.340 0.110 RESID 55 (V): N 126.920 126.920 121.536 5.384 RESID 55 (V): HA 4.700 4.700 5.328 -0.628 RESID 55 (V): C 173.800 173.800 173.495 0.305 RESID 55 (V): CA 60.870 60.870 59.544 1.326 RESID 55 (V): CB 34.100 34.100 35.869 -1.769 RESID 55 (V): H 9.260 9.260 8.445 0.815 RESID 56 (F): N 126.130 126.130 127.190 -1.060 RESID 56 (F): HA 4.722 4.722 4.891 -0.169 RESID 56 (F): C 174.000 174.000 174.944 -0.944 RESID 56 (F): CA 56.580 56.580 56.033 0.547 RESID 56 (F): CB 40.890 40.890 40.380 0.510 RESID 56 (F): H 9.290 9.290 9.353 -0.063 RESID 57 (H): N 124.180 124.180 125.117 -0.937 RESID 57 (H): HA 4.800 4.800 4.686 0.114 RESID 57 (H): C 174.700 174.700 175.161 -0.461 RESID 57 (H): CA 55.320 55.320 56.751 -1.431 RESID 57 (H): CB 30.100 30.100 27.940 2.160 RESID 57 (H): H 8.690 8.690 8.324 0.366 RESID 58 (L): N 122.050 122.050 123.847 -1.797 RESID 58 (L): HA 4.310 4.310 4.488 -0.178 RESID 58 (L): C 174.400 174.400 176.953 -2.553 RESID 58 (L): CA 55.410 55.410 54.691 0.719 RESID 58 (L): CB 41.160 41.160 42.729 -1.569 RESID 58 (L): H 9.050 9.050 8.488 0.562 RESID 59 (H): N 118.510 118.510 118.610 -0.100 RESID 59 (H): C 175.300 175.300 176.783 -1.483 RESID 59 (H): CA 59.110 59.110 55.999 3.111 RESID 59 (H): CB 30.930 30.930 30.949 -0.019 RESID 59 (H): H 5.160 5.160 7.817 -2.657 RESID 60 (E): N 122.190 122.190 125.253 -3.063 RESID 60 (E): HA 3.960 3.960 4.098 -0.138 RESID 60 (E): C 175.130 175.130 177.287 -2.157 RESID 60 (E): CA 59.010 59.010 58.897 0.113 RESID 60 (E): CB 28.820 28.820 28.675 0.145 RESID 60 (E): H 7.960 7.960 8.557 -0.597 RESID 61 (S): N 116.940 116.940 113.874 3.066 RESID 61 (S): HA 4.200 4.200 4.332 -0.132 RESID 61 (S): CA 60.010 60.010 60.467 -0.457 RESID 61 (S): CB 63.140 63.140 63.697 -0.557 RESID 61 (S): H 8.540 8.540 7.698 0.842 RESID 62 (F): N 123.700 123.700 122.469 1.231 RESID 62 (F): HA 4.590 4.590 4.816 -0.226 RESID 62 (F): CA 57.400 57.400 55.632 1.768 RESID 62 (F): CB 38.400 38.400 38.924 -0.524 RESID 62 (F): H 8.640 8.640 8.231 0.409 RESID 63 (P): HA 4.410 4.410 4.471 -0.061 RESID 63 (P): C 176.400 176.400 176.036 0.364 RESID 63 (P): CA 62.600 62.600 63.466 -0.866 RESID 63 (P): CB 31.860 31.860 31.986 -0.126 RESID 64 (R): N 116.840 116.840 118.970 -2.130 RESID 64 (R): HA 4.100 4.100 4.091 0.009 RESID 64 (R): CA 55.610 55.610 55.996 -0.386 RESID 64 (R): CB 28.830 28.830 28.351 0.479 RESID 64 (R): H 8.890 8.890 8.600 0.290 RESID 65 (P): HA 3.990 3.990 4.326 -0.336 RESID 65 (P): C 175.800 175.800 177.183 -1.383 RESID 65 (P): CA 65.810 65.810 63.958 1.852 RESID 65 (P): CB 31.880 31.880 32.089 -0.209 RESID 66 (K): N 119.035 119.035 119.605 -0.570 RESID 66 (K): HA 4.610 4.610 4.459 0.151 RESID 66 (K): C 175.400 175.400 175.711 -0.311 RESID 66 (K): CA 55.453 55.453 55.689 -0.236 RESID 66 (K): CB 31.730 31.730 32.117 -0.387 RESID 66 (K): H 7.630 7.630 7.910 -0.280 RESID 67 (R): N 127.394 127.394 128.310 -0.916 RESID 67 (R): HA 4.740 4.740 4.611 0.129 RESID 67 (R): C 174.500 174.500 175.073 -0.573 RESID 67 (R): CA 52.800 52.800 52.740 0.060 RESID 67 (R): CB 29.714 29.714 29.815 -0.101 RESID 67 (R): H 8.855 8.855 8.655 0.200 RESID 68 (V): N 124.388 124.388 120.552 3.836 RESID 68 (V): HA 4.580 4.580 5.363 -0.783 RESID 68 (V): C 176.850 176.850 176.007 0.843 RESID 68 (V): CA 62.073 62.073 60.523 1.550 RESID 68 (V): CB 33.604 33.604 33.481 0.123 RESID 68 (V): H 8.681 8.681 8.255 0.426 RESID 69 (C): N 127.080 127.080 127.800 -0.720 RESID 69 (C): HA 5.070 5.070 4.834 0.236 RESID 69 (C): CA 58.346 58.346 58.708 -0.362 RESID 69 (C): CB 30.170 30.170 29.410 0.760 RESID 69 (C): H 9.455 9.455 9.117 0.338 RESID 70 (K): N 125.480 125.480 124.202 1.278 RESID 70 (K): HA 4.490 4.490 4.603 -0.113 RESID 70 (K): C 174.300 174.300 176.194 -1.894 RESID 70 (K): CA 57.360 57.360 56.700 0.660 RESID 70 (K): CB 33.170 33.170 33.282 -0.112 RESID 70 (K): H 9.050 9.050 8.558 0.492 RESID 71 (D): N 116.940 116.940 121.040 -4.100 RESID 71 (D): HA 5.100 5.100 4.752 0.348 RESID 71 (D): CA 51.080 51.080 53.266 -2.186 RESID 71 (D): CB 43.380 43.380 41.657 1.723 RESID 71 (D): H 7.620 7.620 7.948 -0.328 RESID 72 (P): HA 3.260 3.260 4.196 -0.936 RESID 72 (P): CA 60.650 60.650 62.636 -1.986 RESID 72 (P): CB 30.040 30.040 30.621 -0.581 RESID 73 (P): HA 4.100 4.100 3.869 0.231 RESID 73 (P): C 174.700 174.700 176.318 -1.618 RESID 73 (P): CA 61.690 61.690 63.831 -2.141 RESID 73 (P): CB 34.040 34.040 31.434 2.606 RESID 74 (Y): N 125.400 125.400 124.741 0.659 RESID 74 (Y): HA 4.850 4.850 4.369 0.481 RESID 74 (Y): C 172.900 172.900 175.558 -2.658 RESID 74 (Y): CA 55.670 55.670 59.251 -3.581 RESID 74 (Y): CB 35.400 35.400 36.911 -1.511 RESID 74 (Y): H 8.960 8.960 8.092 0.868 RESID 75 (K): N 121.400 121.400 119.773 1.627 RESID 75 (K): HA 5.590 5.590 5.597 -0.007 RESID 75 (K): C 173.800 173.800 174.992 -1.192 RESID 75 (K): CA 54.650 54.650 53.982 0.668 RESID 75 (K): CB 35.890 35.890 37.344 -1.454 RESID 75 (K): H 7.670 7.670 8.103 -0.433 RESID 76 (V): N 119.800 119.800 122.543 -2.743 RESID 76 (V): HA 3.890 3.890 4.324 -0.434 RESID 76 (V): C 173.900 173.900 174.316 -0.416 RESID 76 (V): CA 61.730 61.730 60.603 1.127 RESID 76 (V): CB 35.540 35.540 35.249 0.291 RESID 76 (V): H 8.180 8.180 8.526 -0.346 RESID 77 (E): N 126.190 126.190 126.751 -0.561 RESID 77 (E): HA 4.950 4.950 4.949 0.001 RESID 77 (E): C 174.700 174.700 175.289 -0.589 RESID 77 (E): CA 54.940 54.940 54.965 -0.025 RESID 77 (E): CB 31.550 31.550 31.370 0.180 RESID 77 (E): H 8.270 8.270 8.693 -0.423 RESID 78 (E): N 126.180 126.180 123.999 2.181 RESID 78 (E): HA 4.450 4.450 4.627 -0.177 RESID 78 (E): C 175.400 175.400 173.719 1.681 RESID 78 (E): CA 54.000 54.000 54.020 -0.020 RESID 78 (E): CB 37.100 37.100 33.590 3.510 RESID 78 (E): H 7.870 7.870 7.900 -0.030 RESID 79 (S): N 112.109 112.109 114.624 -2.515 RESID 79 (S): HA 5.560 5.560 5.599 -0.039 RESID 79 (S): C 172.490 172.490 173.491 -1.001 RESID 79 (S): CA 57.754 57.754 56.241 1.513 RESID 79 (S): CB 65.861 65.861 65.748 0.113 RESID 79 (S): H 7.714 7.714 8.407 -0.693 RESID 80 (G): N 106.048 106.048 110.502 -4.454 RESID 80 (G): C 172.630 172.630 172.084 0.546 RESID 80 (G): CA 45.700 45.700 45.197 0.503 RESID 80 (G): H 8.828 8.828 8.932 -0.104 RESID 81 (Y): N 115.280 115.280 116.364 -1.084 RESID 81 (Y): HA 5.680 5.680 5.374 0.306 RESID 81 (Y): C 174.100 174.100 174.407 -0.307 RESID 81 (Y): CA 55.500 55.500 57.016 -1.516 RESID 81 (Y): CB 41.000 41.000 40.538 0.462 RESID 81 (Y): H 8.770 8.770 7.966 0.804 RESID 82 (A): N 122.350 122.350 122.916 -0.566 RESID 82 (A): HA 4.440 4.440 4.541 -0.101 RESID 82 (A): CA 51.040 51.040 51.513 -0.473 RESID 82 (A): CB 22.400 22.400 21.016 1.384 RESID 82 (A): H 7.160 7.160 7.110 0.050 RESID 83 (G): N 107.100 107.100 108.733 -1.633 RESID 83 (G): C 172.500 172.500 173.572 -1.072 RESID 83 (G): CA 44.610 44.610 44.650 -0.040 RESID 83 (G): H 8.220 8.220 8.314 -0.094 RESID 84 (F): N 111.660 111.660 115.232 -3.572 RESID 84 (F): HA 4.690 4.690 4.585 0.105 RESID 84 (F): C 172.460 172.460 173.229 -0.769 RESID 84 (F): CA 56.500 56.500 55.846 0.654 RESID 84 (F): CB 38.580 38.580 39.854 -1.274 RESID 84 (F): H 7.700 7.700 8.036 -0.336 RESID 85 (I): N 117.810 117.810 121.337 -3.527 RESID 85 (I): HA 4.310 4.310 3.899 0.411 RESID 85 (I): CA 59.340 59.340 60.825 -1.485 RESID 85 (I): CB 35.260 35.260 36.876 -1.615 RESID 85 (I): H 8.340 8.340 8.291 0.049 RESID 86 (L): N 108.130 108.130 128.907 -20.777 RESID 86 (L): HA 4.980 4.980 4.920 0.060 RESID 86 (L): CA 53.200 53.200 50.687 2.513 RESID 86 (L): CB 45.300 45.300 44.544 0.756 RESID 86 (L): H 9.900 9.900 8.584 1.316 RESID 87 (P): HA 5.100 5.100 4.672 0.428 RESID 87 (P): C 175.340 175.340 175.889 -0.549 RESID 87 (P): CA 63.110 63.110 63.027 0.083 RESID 87 (P): CB 31.560 31.560 31.137 0.423 RESID 88 (I): N 126.000 126.000 127.024 -1.024 RESID 88 (I): HA 4.790 4.790 4.539 0.251 RESID 88 (I): C 176.100 176.100 174.941 1.159 RESID 88 (I): CA 60.560 60.560 60.333 0.227 RESID 88 (I): CB 42.000 42.000 39.754 2.247 RESID 88 (I): H 9.380 9.380 8.937 0.443 RESID 89 (E): N 123.900 123.900 127.846 -3.946 RESID 89 (E): HA 5.200 5.200 5.114 0.086 RESID 89 (E): C 173.800 173.800 175.368 -1.568 RESID 89 (E): CA 53.970 53.970 54.314 -0.344 RESID 89 (E): CB 34.380 34.380 31.983 2.397 RESID 89 (E): H 9.320 9.320 8.461 0.859 RESID 90 (V): N 123.980 123.980 124.393 -0.413 RESID 90 (V): HA 4.160 4.160 3.849 0.311 RESID 90 (V): C 174.800 174.800 174.327 0.473 RESID 90 (V): CA 61.390 61.390 61.747 -0.357 RESID 90 (V): CB 32.490 32.490 32.891 -0.401 RESID 90 (V): H 8.630 8.630 7.916 0.714 RESID 91 (Y): N 124.230 124.230 126.325 -2.095 RESID 91 (Y): HA 4.660 4.660 4.758 -0.098 RESID 91 (Y): C 176.800 176.800 175.289 1.511 RESID 91 (Y): CA 56.700 56.700 57.295 -0.595 RESID 91 (Y): CB 40.240 40.240 39.436 0.804 RESID 91 (Y): H 8.640 8.640 8.852 -0.212 RESID 92 (F): N 121.200 121.200 121.655 -0.455 RESID 92 (F): HA 5.660 5.660 5.578 0.082 RESID 92 (F): CA 56.510 56.510 55.011 1.500 RESID 92 (F): CB 42.000 42.000 42.251 -0.251 RESID 92 (F): H 8.750 8.750 9.092 -0.342 RESID 93 (K): N 123.450 123.450 121.771 1.679 RESID 93 (K): HA 4.600 4.600 4.751 -0.151 RESID 93 (K): C 174.200 174.200 175.230 -1.030 RESID 93 (K): CA 55.180 55.180 55.363 -0.183 RESID 93 (K): CB 31.680 31.680 32.193 -0.513 RESID 93 (K): H 8.560 8.560 8.630 -0.070 RESID 94 (N): N 118.800 118.800 121.584 -2.784 RESID 94 (N): HA 4.440 4.440 4.830 -0.390 RESID 94 (N): CA 51.210 51.210 52.268 -1.058 RESID 94 (N): CB 39.800 39.800 41.066 -1.266 RESID 94 (N): H 7.820 7.820 8.365 -0.545 RESID 95 (K): HA 4.330 4.330 4.564 -0.234 RESID 95 (K): C 175.800 175.800 176.193 -0.393 RESID 95 (K): CA 56.210 56.210 56.303 -0.093 RESID 95 (K): CB 33.010 33.010 32.832 0.178 RESID 96 (E): N 118.330 118.330 120.883 -2.553 RESID 96 (E): HA 4.510 4.510 4.351 0.159 RESID 96 (E): C 173.200 173.200 175.791 -2.591 RESID 96 (E): CA 54.100 54.100 54.737 -0.637 RESID 96 (E): CB 31.470 31.470 30.916 0.554 RESID 96 (E): H 7.120 7.120 8.156 -1.036 RESID 97 (E): N 115.630 115.630 119.883 -4.253 RESID 97 (E): HA 4.430 4.430 4.077 0.353 RESID 97 (E): CA 54.860 54.860 56.506 -1.646 RESID 97 (E): CB 29.270 29.270 28.784 0.486 RESID 97 (E): H 8.060 8.060 8.595 -0.535 RESID 98 (P): HA 5.000 5.000 4.221 0.779 RESID 98 (P): C 175.900 175.900 176.787 -0.887 RESID 98 (P): CA 62.160 62.160 64.151 -1.991 RESID 98 (P): CB 34.000 34.000 31.763 2.237 RESID 99 (R): N 122.800 122.800 120.730 2.070 RESID 99 (R): HA 4.630 4.630 4.431 0.199 RESID 99 (R): C 175.800 175.800 175.576 0.224 RESID 99 (R): CA 56.200 56.200 55.844 0.356 RESID 99 (R): CB 30.410 30.410 30.299 0.111 RESID 99 (R): H 8.602 8.602 8.657 -0.055 RESID 100 (K): N 113.220 113.220 116.593 -3.373 RESID 100 (K): HA 4.940 4.940 4.991 -0.051 RESID 100 (K): C 174.100 174.100 174.607 -0.507 RESID 100 (K): CA 53.391 53.391 53.839 -0.448 RESID 100 (K): CB 34.720 34.720 35.899 -1.179 RESID 100 (K): H 7.650 7.650 7.275 0.375 RESID 101 (V): N 116.230 116.230 117.508 -1.278 RESID 101 (V): HA 4.270 4.270 4.367 -0.097 RESID 101 (V): C 171.600 171.600 173.461 -1.861 RESID 101 (V): CA 60.260 60.260 59.174 1.086 RESID 101 (V): CB 35.180 35.180 35.416 -0.236 RESID 101 (V): H 8.120 8.120 8.184 -0.064 RESID 102 (R): N 124.980 124.980 123.665 1.315 RESID 102 (R): HA 5.160 5.160 4.741 0.419 RESID 102 (R): C 174.340 174.340 174.863 -0.523 RESID 102 (R): CA 53.750 53.750 54.839 -1.089 RESID 102 (R): CB 33.350 33.350 31.628 1.722 RESID 102 (R): H 7.930 7.930 8.053 -0.123 RESID 103 (F): N 124.590 124.590 126.633 -2.043 RESID 103 (F): HA 4.792 4.792 4.727 0.065 RESID 103 (F): C 174.280 174.280 175.093 -0.813 RESID 103 (F): CA 55.480 55.480 54.475 1.005 RESID 103 (F): CB 42.250 42.250 40.429 1.821 RESID 103 (F): H 9.390 9.390 9.083 0.307 RESID 104 (D): N 124.700 124.700 124.744 -0.044 RESID 104 (D): HA 4.799 4.799 4.618 0.181 RESID 104 (D): C 174.500 174.500 174.879 -0.379 RESID 104 (D): CA 54.390 54.390 53.760 0.630 RESID 104 (D): CB 40.230 40.230 40.598 -0.368 RESID 104 (D): H 9.010 9.010 9.026 -0.016 RESID 105 (Y): N 129.840 129.840 124.955 4.885 RESID 105 (Y): HA 4.070 4.070 4.728 -0.658 RESID 105 (Y): C 173.100 173.100 173.062 0.038 RESID 105 (Y): CA 58.680 58.680 56.950 1.730 RESID 105 (Y): CB 41.850 41.850 42.335 -0.485 RESID 105 (Y): H 8.140 8.140 8.323 -0.183 RESID 106 (D): N 126.800 126.800 127.696 -0.896 RESID 106 (D): HA 4.220 4.220 4.394 -0.174 RESID 106 (D): C 172.900 172.900 174.727 -1.827 RESID 106 (D): CA 53.510 53.510 53.937 -0.427 RESID 106 (D): CB 39.500 39.500 41.479 -1.979 RESID 106 (D): H 7.730 7.730 8.466 -0.736 RESID 107 (L): N 132.150 132.150 128.719 3.431 RESID 107 (L): HA 2.840 2.840 3.569 -0.729 RESID 107 (L): C 172.100 172.100 174.884 -2.784 RESID 107 (L): CA 53.200 53.200 53.403 -0.203 RESID 107 (L): CB 39.240 39.240 40.670 -1.430 RESID 107 (L): H 7.770 7.770 7.875 -0.105 RESID 108 (F): N 118.960 118.960 122.013 -3.053 RESID 108 (F): HA 4.690 4.690 4.863 -0.173 RESID 108 (F): C 174.300 174.300 173.725 0.575 RESID 108 (F): CA 54.690 54.690 55.630 -0.940 RESID 108 (F): CB 40.290 40.290 40.801 -0.511 RESID 108 (F): H 6.060 6.060 7.486 -1.426 RESID 109 (L): N 118.900 118.900 119.943 -1.043 RESID 109 (L): HA 4.400 4.400 4.602 -0.202 RESID 109 (L): CA 52.160 52.160 53.310 -1.150 RESID 109 (L): CB 43.080 43.080 45.654 -2.574 RESID 109 (L): H 8.388 8.388 8.160 0.228 RESID 111 (L): HA 4.440 4.440 4.503 -0.063 RESID 111 (L): C 177.300 177.300 176.835 0.465 RESID 111 (L): CA 54.220 54.220 54.989 -0.769 RESID 111 (L): CB 43.870 43.870 42.553 1.317 RESID 112 (E): N 120.660 120.660 124.760 -4.100 RESID 112 (E): HA 4.170 4.170 4.097 0.073 RESID 112 (E): CA 58.460 58.460 58.371 0.089 RESID 112 (E): CB 29.190 29.190 29.520 -0.330 RESID 112 (E): H 8.780 8.780 8.852 -0.072 RESID 113 (G): C 173.900 173.900 173.774 0.126 RESID 113 (G): CA 44.950 44.950 44.896 0.054 RESID 114 (H): N 120.890 120.890 121.436 -0.546 RESID 114 (H): HA 4.906 4.906 5.033 -0.127 RESID 114 (H): CA 54.770 54.770 53.773 0.997 RESID 114 (H): CB 30.590 30.590 31.269 -0.679 RESID 114 (H): H 7.934 7.934 7.993 -0.059 RESID 115 (P): HA 4.800 4.800 5.214 -0.414 RESID 115 (P): CA 62.090 62.090 60.669 1.421 RESID 115 (P): CB 30.680 30.680 32.440 -1.760 RESID 116 (P): HA 4.210 4.210 4.479 -0.269 RESID 116 (P): C 176.600 176.600 175.439 1.161 RESID 116 (P): CB 32.300 32.300 32.266 0.034 RESID 117 (V): N 127.480 127.480 125.601 1.879 RESID 117 (V): HA 3.790 3.790 4.223 -0.433 RESID 117 (V): CA 62.700 62.700 60.971 1.729 RESID 117 (V): CB 33.200 33.200 31.648 1.552 RESID 117 (V): H 8.890 8.890 7.787 1.103 RESID 118 (N): HA 4.990 4.990 5.103 -0.113 RESID 118 (N): C 172.700 172.700 173.703 -1.003 RESID 118 (N): CA 53.360 53.360 53.240 0.120 RESID 118 (N): CB 39.200 39.200 40.041 -0.841 RESID 119 (H): N 124.930 124.930 125.993 -1.063 RESID 119 (H): HA 4.820 4.820 5.090 -0.270 RESID 119 (H): C 173.500 173.500 173.161 0.339 RESID 119 (H): CA 56.970 56.970 54.981 1.989 RESID 119 (H): CB 34.270 34.270 33.427 0.843 RESID 119 (H): H 8.790 8.790 8.398 0.392 RESID 120 (L): N 128.280 128.280 124.737 3.543 RESID 120 (L): HA 4.950 4.950 4.582 0.368 RESID 120 (L): C 174.030 174.030 175.613 -1.583 RESID 120 (L): CA 54.000 54.000 53.528 0.472 RESID 120 (L): CB 46.600 46.600 45.093 1.508 RESID 120 (L): H 7.460 7.460 8.553 -1.093 RESID 121 (R): N 128.060 128.060 121.305 6.755 RESID 121 (R): HA 4.640 4.640 4.517 0.123 RESID 121 (R): C 173.400 173.400 173.558 -0.158 RESID 121 (R): CA 54.360 54.360 55.135 -0.775 RESID 121 (R): CB 34.260 34.260 33.792 0.468 RESID 121 (R): H 9.860 9.860 8.356 1.504 RESID 122 (C): N 125.290 125.290 124.273 1.017 RESID 122 (C): HA 5.020 5.020 5.192 -0.172 RESID 122 (C): C 174.600 174.600 173.833 0.767 RESID 122 (C): CA 58.290 58.290 57.224 1.066 RESID 122 (C): CB 28.030 28.030 29.137 -1.107 RESID 122 (C): H 8.835 8.835 8.716 0.119 RESID 123 (E): N 125.920 125.920 125.310 0.610 RESID 123 (E): HA 4.680 4.680 4.428 0.252 RESID 123 (E): C 174.500 174.500 174.895 -0.395 RESID 123 (E): CA 54.420 54.420 54.670 -0.250 RESID 123 (E): CB 32.583 32.583 31.702 0.881 RESID 123 (E): H 8.970 8.970 9.099 -0.129 RESID 124 (K): N 121.837 121.837 126.484 -4.647 RESID 124 (K): HA 4.960 4.960 4.647 0.313 RESID 124 (K): C 175.700 175.700 176.132 -0.432 RESID 124 (K): CA 55.357 55.357 55.821 -0.464 RESID 124 (K): CB 34.189 34.189 33.356 0.833 RESID 124 (K): H 8.652 8.652 8.592 0.060 RESID 125 (L): N 127.000 127.000 129.530 -2.530 RESID 125 (L): HA 4.650 4.650 4.475 0.175 RESID 125 (L): C 175.110 175.110 175.268 -0.158 RESID 125 (L): CA 53.854 53.854 53.853 0.000 RESID 125 (L): CB 44.267 44.267 42.922 1.345 RESID 125 (L): H 9.175 9.175 8.966 0.209 RESID 126 (T): N 117.779 117.779 120.985 -3.206 RESID 126 (T): HA 4.650 4.650 4.403 0.247 RESID 126 (T): C 173.200 173.200 173.544 -0.344 RESID 126 (T): CA 62.036 62.036 62.022 0.014 RESID 126 (T): CB 70.284 70.284 69.268 1.016 RESID 126 (T): H 8.331 8.331 8.424 -0.093 RESID 127 (F): N 126.576 126.576 127.490 -0.914 RESID 127 (F): HA 4.590 4.590 4.726 -0.136 RESID 127 (F): C 174.860 174.860 174.145 0.715 RESID 127 (F): CA 56.864 56.864 55.382 1.482 RESID 127 (F): CB 39.000 39.000 39.731 -0.731 RESID 127 (F): H 9.051 9.051 8.945 0.106 RESID 128 (N): N 123.040 123.040 122.125 0.915 RESID 128 (N): HA 4.620 4.620 4.714 -0.094 RESID 128 (N): CA 54.480 54.480 53.375 1.105 RESID 128 (N): CB 39.460 39.460 38.646 0.814 RESID 128 (N): H 8.880 8.880 8.795 0.085 RESID 129 (N): HA 4.760 4.760 4.542 0.218 RESID 129 (N): CA 52.900 52.900 53.562 -0.662 RESID 129 (N): CB 38.730 38.730 36.631 2.099 RESID 130 (P): HA 4.790 4.790 4.563 0.227 RESID 130 (P): C 177.470 177.470 176.399 1.071 RESID 130 (P): CA 62.574 62.574 62.330 0.244 RESID 130 (P): CB 32.310 32.310 32.568 -0.258 RESID 131 (T): N 113.400 113.400 109.736 3.664 RESID 131 (T): HA 4.300 4.300 4.397 -0.097 RESID 131 (T): C 175.200 175.200 175.907 -0.707 RESID 131 (T): CA 62.200 62.200 60.456 1.744 RESID 131 (T): CB 70.600 70.600 70.235 0.365 RESID 131 (T): H 8.950 8.950 8.173 0.777 RESID 132 (E): N 122.199 122.199 123.973 -1.774 RESID 132 (E): HA 4.010 4.010 3.857 0.153 RESID 132 (E): C 178.700 178.700 177.845 0.855 RESID 132 (E): CA 60.294 60.294 60.621 -0.327 RESID 132 (E): CB 29.161 29.161 29.525 -0.364 RESID 132 (E): H 8.932 8.932 9.083 -0.151 RESID 133 (D): N 116.324 116.324 117.714 -1.390 RESID 133 (D): HA 4.330 4.330 4.392 -0.062 RESID 133 (D): C 177.800 177.800 178.374 -0.574 RESID 133 (D): CA 57.360 57.360 56.820 0.540 RESID 133 (D): CB 41.823 41.823 39.852 1.971 RESID 133 (D): H 8.490 8.490 8.795 -0.305 RESID 134 (F): N 119.914 119.914 122.243 -2.329 RESID 134 (F): HA 4.610 4.610 4.238 0.372 RESID 134 (F): C 177.300 177.300 177.096 0.204 RESID 134 (F): CA 59.538 59.538 60.141 -0.603 RESID 134 (F): CB 39.200 39.200 39.413 -0.213 RESID 134 (F): H 7.787 7.787 7.877 -0.090 RESID 135 (R): N 119.794 119.794 120.612 -0.818 RESID 135 (R): HA 3.350 3.350 3.757 -0.407 RESID 135 (R): C 177.370 177.370 178.137 -0.767 RESID 135 (R): CA 60.376 60.376 59.991 0.385 RESID 135 (R): CB 30.396 30.396 30.054 0.342 RESID 135 (R): H 9.087 9.087 8.241 0.846 RESID 136 (R): N 114.554 114.554 118.639 -4.085 RESID 136 (R): HA 3.820 3.820 3.955 -0.135 RESID 136 (R): C 178.950 178.950 178.595 0.355 RESID 136 (R): CA 59.300 59.300 59.616 -0.316 RESID 136 (R): CB 30.217 30.217 30.046 0.171 RESID 136 (R): H 7.747 7.747 8.587 -0.840 RESID 137 (K): N 118.298 118.298 118.594 -0.296 RESID 137 (K): HA 3.900 3.900 4.031 -0.131 RESID 137 (K): C 177.980 177.980 178.877 -0.897 RESID 137 (K): CA 60.395 60.395 59.322 1.073 RESID 137 (K): CB 32.447 32.447 32.336 0.111 RESID 137 (K): H 7.154 7.154 7.377 -0.223 RESID 138 (L): N 117.159 117.159 118.992 -1.833 RESID 138 (L): HA 3.420 3.420 3.798 -0.378 RESID 138 (L): C 179.100 179.100 178.453 0.647 RESID 138 (L): CA 57.231 57.231 57.122 0.109 RESID 138 (L): CB 42.328 42.328 41.523 0.805 RESID 138 (L): H 7.709 7.709 7.752 -0.043 RESID 139 (L): N 115.158 115.158 117.025 -1.867 RESID 139 (L): HA 4.150 4.150 4.138 0.012 RESID 139 (L): C 177.600 177.600 178.455 -0.855 RESID 139 (L): CA 55.529 55.529 56.586 -1.057 RESID 139 (L): CB 41.744 41.744 41.985 -0.241 RESID 139 (L): H 7.507 7.507 8.056 -0.549 RESID 140 (K): N 120.256 120.256 119.425 0.831 RESID 140 (K): HA 4.110 4.110 4.056 0.054 RESID 140 (K): C 175.800 175.800 177.174 -1.374 RESID 140 (K): CA 57.052 57.052 57.297 -0.245 RESID 140 (K): CB 32.646 32.646 32.727 -0.081 RESID 140 (K): H 7.304 7.304 7.511 -0.207 N HA C CA CB H RESID 5 (A): 3.901 0.092 ----- -1.759 0.344 0.315 RESID 6 (S): ----- 0.003 ----- 0.603 1.743 ----- RESID 7 (S): ----- -0.595 ----- 0.311 -0.557 ----- RESID 8 (C): ----- -0.052 0.755 -0.518 -1.776 ----- RESID 9 (A): -6.969 -0.512 1.206 1.353 -0.200 -0.300 RESID 10 (V): -3.421 -0.032 -1.009 0.339 1.580 -0.014 RESID 11 (Q): 1.166 0.261 -0.061 -0.251 1.405 0.227 RESID 12 (V): 0.952 0.285 -0.629 0.252 2.146 0.311 RESID 13 (K): -0.067 0.035 0.144 -0.240 0.877 -0.134 RESID 14 (L): -6.754 -0.271 -0.219 -0.082 1.473 -0.275 RESID 15 (E): -2.141 -0.324 -1.089 1.075 -0.702 -0.008 RESID 16 (L): -3.086 -0.150 -1.328 0.282 3.746 0.575 RESID 17 (G): -2.673 ----- -1.256 2.420 ----- -1.657 RESID 18 (H): -5.703 0.499 -0.282 0.092 1.562 -0.445 RESID 19 (R): -4.019 -0.194 1.359 -0.580 0.914 0.210 RESID 20 (A): -5.702 0.159 0.790 1.089 0.759 -0.842 RESID 21 (Q): -1.254 0.294 ----- 0.444 -0.766 0.548 RESID 22 (V): ----- -0.640 1.471 2.729 -2.560 ----- RESID 23 (R): 1.470 -0.441 ----- 1.062 1.180 -0.155 RESID 24 (K): ----- -0.146 0.518 1.570 -0.812 ----- RESID 25 (K): -3.715 0.094 ----- -0.438 1.647 0.071 RESID 26 (P): ----- 0.272 0.482 -0.439 0.158 ----- RESID 27 (T): -3.425 0.266 0.287 -0.009 1.530 0.199 RESID 28 (V): 2.430 -0.072 0.984 0.553 -0.157 0.462 RESID 29 (E): -1.537 -0.185 -0.583 1.888 -0.180 0.054 RESID 30 (G): -2.791 ----- 0.708 -1.103 ----- 0.177 RESID 31 (F): 0.410 -0.121 0.224 1.310 -3.980 0.006 RESID 32 (T): -4.360 -0.012 0.769 -0.583 0.672 -1.057 RESID 33 (H): 1.087 0.101 0.250 0.816 2.538 0.313 RESID 34 (D): -2.466 -0.089 -0.207 -0.099 0.294 -0.025 RESID 35 (W): -1.847 -0.072 1.193 0.521 1.685 0.480 RESID 36 (M): -3.021 -0.133 -0.985 1.122 -0.874 -0.100 RESID 37 (V): 4.241 0.169 -2.195 -1.060 1.685 0.094 RESID 38 (F): 1.998 -0.074 -0.596 0.655 0.476 -0.440 RESID 39 (V): -1.194 -0.816 -0.112 1.544 0.678 -0.522 RESID 40 (R): -0.515 -0.059 -1.577 -0.024 -1.180 0.985 RESID 41 (G): -0.078 ----- ----- 0.994 ----- 0.579 RESID 42 (P): ----- 0.016 1.358 -0.381 0.635 ----- RESID 43 (E): -3.512 -0.204 0.182 0.253 0.627 0.042 RESID 44 (H): 0.428 0.193 0.932 0.472 -1.119 -0.463 RESID 45 (S): -2.052 0.244 0.053 -0.834 0.740 0.281 RESID 46 (N): -0.771 0.490 0.533 -1.140 -0.297 0.855 RESID 47 (I): -3.888 -0.034 -0.741 0.909 -0.762 -0.294 RESID 48 (Q): 2.843 -0.025 -1.594 -0.275 -0.526 0.300 RESID 49 (H): -3.007 0.162 -1.268 -0.724 1.268 -0.341 RESID 50 (F): -6.176 0.383 -0.722 -0.845 1.230 -0.180 RESID 51 (V): 7.256 -0.311 -0.757 0.321 0.386 -0.124 RESID 52 (E): 2.783 -0.659 0.246 1.069 -1.403 0.075 RESID 53 (K): -8.990 -0.265 -2.132 -0.004 -1.749 -0.240 RESID 54 (V): -1.970 -0.028 -0.240 0.898 -1.274 0.110 RESID 55 (V): 5.384 -0.628 0.305 1.326 -1.769 0.815 RESID 56 (F): -1.060 -0.169 -0.944 0.547 0.510 -0.063 RESID 57 (H): -0.937 0.114 -0.461 -1.431 2.160 0.366 RESID 58 (L): -1.797 -0.178 -2.553 0.719 -1.569 0.562 RESID 59 (H): -0.100 ----- -1.483 3.111 -0.019 -2.657 RESID 60 (E): -3.063 -0.138 -2.157 0.113 0.145 -0.597 RESID 61 (S): 3.066 -0.132 ----- -0.457 -0.557 0.842 RESID 62 (F): 1.231 -0.226 ----- 1.768 -0.524 0.409 RESID 63 (P): ----- -0.061 0.364 -0.866 -0.126 ----- RESID 64 (R): -2.130 0.009 ----- -0.386 0.479 0.290 RESID 65 (P): ----- -0.336 -1.383 1.852 -0.209 ----- RESID 66 (K): -0.570 0.151 -0.311 -0.236 -0.387 -0.280 RESID 67 (R): -0.916 0.129 -0.573 0.060 -0.101 0.200 RESID 68 (V): 3.836 -0.783 0.843 1.550 0.123 0.426 RESID 69 (C): -0.720 0.236 ----- -0.362 0.760 0.338 RESID 70 (K): 1.278 -0.113 -1.894 0.660 -0.112 0.492 RESID 71 (D): -4.100 0.348 ----- -2.186 1.723 -0.328 RESID 72 (P): ----- -0.936 ----- -1.986 -0.581 ----- RESID 73 (P): ----- 0.231 -1.618 -2.141 2.606 ----- RESID 74 (Y): 0.659 0.481 -2.658 -3.581 -1.511 0.868 RESID 75 (K): 1.627 -0.007 -1.192 0.668 -1.454 -0.433 RESID 76 (V): -2.743 -0.434 -0.416 1.127 0.291 -0.346 RESID 77 (E): -0.561 0.001 -0.589 -0.025 0.180 -0.423 RESID 78 (E): 2.181 -0.177 1.681 -0.020 3.510 -0.030 RESID 79 (S): -2.515 -0.039 -1.001 1.513 0.113 -0.693 RESID 80 (G): -4.454 ----- 0.546 0.503 ----- -0.104 RESID 81 (Y): -1.084 0.306 -0.307 -1.516 0.462 0.804 RESID 82 (A): -0.566 -0.101 ----- -0.473 1.384 0.050 RESID 83 (G): -1.633 ----- -1.072 -0.040 ----- -0.094 RESID 84 (F): -3.572 0.105 -0.769 0.654 -1.274 -0.336 RESID 85 (I): -3.527 0.411 ----- -1.485 -1.615 0.049 RESID 86 (L): -20.777 0.060 ----- 2.513 0.756 1.316 RESID 87 (P): ----- 0.428 -0.549 0.083 0.423 ----- RESID 88 (I): -1.024 0.251 1.159 0.227 2.247 0.443 RESID 89 (E): -3.946 0.086 -1.568 -0.344 2.397 0.859 RESID 90 (V): -0.413 0.311 0.473 -0.357 -0.401 0.714 RESID 91 (Y): -2.095 -0.098 1.511 -0.595 0.804 -0.212 RESID 92 (F): -0.455 0.082 ----- 1.500 -0.251 -0.342 RESID 93 (K): 1.679 -0.151 -1.030 -0.183 -0.513 -0.070 RESID 94 (N): -2.784 -0.390 ----- -1.058 -1.266 -0.545 RESID 95 (K): ----- -0.234 -0.393 -0.093 0.178 ----- RESID 96 (E): -2.553 0.159 -2.591 -0.637 0.554 -1.036 RESID 97 (E): -4.253 0.353 ----- -1.646 0.486 -0.535 RESID 98 (P): ----- 0.779 -0.887 -1.991 2.237 ----- RESID 99 (R): 2.070 0.199 0.224 0.356 0.111 -0.055 RESID 100 (K): -3.373 -0.051 -0.507 -0.448 -1.179 0.375 RESID 101 (V): -1.278 -0.097 -1.861 1.086 -0.236 -0.064 RESID 102 (R): 1.315 0.419 -0.523 -1.089 1.722 -0.123 RESID 103 (F): -2.043 0.065 -0.813 1.005 1.821 0.307 RESID 104 (D): -0.044 0.181 -0.379 0.630 -0.368 -0.016 RESID 105 (Y): 4.885 -0.658 0.038 1.730 -0.485 -0.183 RESID 106 (D): -0.896 -0.174 -1.827 -0.427 -1.979 -0.736 RESID 107 (L): 3.431 -0.729 -2.784 -0.203 -1.430 -0.105 RESID 108 (F): -3.053 -0.173 0.575 -0.940 -0.511 -1.426 RESID 109 (L): -1.043 -0.202 ----- -1.150 -2.574 0.228 RESID 111 (L): ----- -0.063 0.465 -0.769 1.317 ----- RESID 112 (E): -4.100 0.073 ----- 0.089 -0.330 -0.072 RESID 113 (G): ----- ----- 0.126 0.054 ----- ----- RESID 114 (H): -0.546 -0.127 ----- 0.997 -0.679 -0.059 RESID 115 (P): ----- -0.414 ----- 1.421 -1.760 ----- RESID 116 (P): ----- -0.269 1.161 ----- 0.034 ----- RESID 117 (V): 1.879 -0.433 ----- 1.729 1.552 1.103 RESID 118 (N): ----- -0.113 -1.003 0.120 -0.841 ----- RESID 119 (H): -1.063 -0.270 0.339 1.989 0.843 0.392 RESID 120 (L): 3.543 0.368 -1.583 0.472 1.508 -1.093 RESID 121 (R): 6.755 0.123 -0.158 -0.775 0.468 1.504 RESID 122 (C): 1.017 -0.172 0.767 1.066 -1.107 0.119 RESID 123 (E): 0.610 0.252 -0.395 -0.250 0.881 -0.129 RESID 124 (K): -4.647 0.313 -0.432 -0.464 0.833 0.060 RESID 125 (L): -2.530 0.175 -0.158 0.000 1.345 0.209 RESID 126 (T): -3.206 0.247 -0.344 0.014 1.016 -0.093 RESID 127 (F): -0.914 -0.136 0.715 1.482 -0.731 0.106 RESID 128 (N): 0.915 -0.094 ----- 1.105 0.814 0.085 RESID 129 (N): ----- 0.218 ----- -0.662 2.099 ----- RESID 130 (P): ----- 0.227 1.071 0.244 -0.258 ----- RESID 131 (T): 3.664 -0.097 -0.707 1.744 0.365 0.777 RESID 132 (E): -1.774 0.153 0.855 -0.327 -0.364 -0.151 RESID 133 (D): -1.390 -0.062 -0.574 0.540 1.971 -0.305 RESID 134 (F): -2.329 0.372 0.204 -0.603 -0.213 -0.090 RESID 135 (R): -0.818 -0.407 -0.767 0.385 0.342 0.846 RESID 136 (R): -4.085 -0.135 0.355 -0.316 0.171 -0.840 RESID 137 (K): -0.296 -0.131 -0.897 1.073 0.111 -0.223 RESID 138 (L): -1.833 -0.378 0.647 0.109 0.805 -0.043 RESID 139 (L): -1.867 0.012 -0.855 -1.057 -0.241 -0.549 RESID 140 (K): 0.831 0.054 -1.374 -0.245 -0.081 -0.207 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 114 Average Difference: 1.156 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 140 Average Difference: 0.046 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 110 Average Difference: 0.345 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 135 Average Difference: -0.152 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 130 Average Difference: -0.219 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 114 Average Difference: 0.001 +/- 0.579 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.794 0.006 RESID 4 (M): CA 55.350 55.350 55.261 0.089 RESID 4 (M): CB 32.880 32.880 32.436 0.444 RESID 5 (A): N 125.230 125.230 121.581 3.649 RESID 5 (A): HA 4.350 4.350 4.183 0.167 RESID 5 (A): CA 52.430 52.430 52.462 -0.032 RESID 5 (A): CB 19.370 19.370 18.674 0.697 RESID 5 (A): H 8.320 8.320 7.703 0.617 RESID 6 (S): HA 4.490 4.490 4.630 -0.140 RESID 6 (S): CA 58.200 58.200 57.533 0.667 RESID 6 (S): CB 63.700 63.700 64.355 -0.654 RESID 7 (S): HA 4.530 4.530 4.363 0.167 RESID 7 (S): CA 58.200 58.200 58.832 -0.632 RESID 7 (S): CB 63.700 63.700 62.804 0.895 RESID 8 (C): HA 4.610 4.610 4.704 -0.094 RESID 8 (C): C 173.500 173.500 173.751 -0.251 RESID 8 (C): CA 58.340 58.340 56.461 1.879 RESID 8 (C): CB 28.490 28.490 27.994 0.496 RESID 9 (A): N 124.700 124.700 128.856 -4.156 RESID 9 (A): HA 4.790 4.790 5.083 -0.293 RESID 9 (A): C 177.400 177.400 176.438 0.962 RESID 9 (A): CA 52.070 52.070 50.562 1.508 RESID 9 (A): CB 20.629 20.629 21.253 -0.624 RESID 9 (A): H 7.960 7.960 8.274 -0.314 RESID 10 (V): N 120.124 120.124 122.639 -2.515 RESID 10 (V): HA 4.290 4.290 4.295 -0.005 RESID 10 (V): C 173.900 173.900 174.918 -1.018 RESID 10 (V): CA 61.550 61.550 60.946 0.604 RESID 10 (V): CB 34.900 34.900 33.376 1.524 RESID 10 (V): H 8.424 8.424 8.842 -0.418 RESID 11 (Q): N 125.818 125.818 124.554 1.264 RESID 11 (Q): HA 5.560 5.560 5.390 0.170 RESID 11 (Q): C 175.400 175.400 175.133 0.267 RESID 11 (Q): CA 54.123 54.123 54.296 -0.173 RESID 11 (Q): CB 32.029 32.029 30.853 1.176 RESID 11 (Q): H 8.636 8.636 8.411 0.225 RESID 12 (V): N 119.106 119.106 118.548 0.558 RESID 12 (V): HA 4.630 4.630 4.406 0.224 RESID 12 (V): C 173.800 173.800 174.467 -0.667 RESID 12 (V): CA 59.800 59.800 59.501 0.299 RESID 12 (V): CB 35.711 35.711 33.968 1.743 RESID 12 (V): H 8.827 8.827 8.689 0.138 RESID 13 (K): N 121.700 121.700 121.993 -0.293 RESID 13 (K): HA 5.200 5.200 5.419 -0.219 RESID 13 (K): C 175.030 175.030 175.454 -0.424 RESID 13 (K): CA 55.430 55.430 55.099 0.331 RESID 13 (K): CB 35.920 35.920 35.236 0.684 RESID 13 (K): H 8.234 8.234 8.441 -0.207 RESID 14 (L): N 119.100 119.100 123.559 -4.459 RESID 14 (L): HA 4.950 4.950 5.322 -0.372 RESID 14 (L): C 175.110 175.110 175.559 -0.449 RESID 14 (L): CA 53.357 53.357 53.259 0.098 RESID 14 (L): CB 46.921 46.921 45.766 1.155 RESID 14 (L): H 8.840 8.840 8.640 0.200 RESID 15 (E): N 120.978 120.978 123.608 -2.630 RESID 15 (E): HA 4.990 4.990 5.412 -0.422 RESID 15 (E): C 173.800 173.800 175.388 -1.588 RESID 15 (E): CA 55.428 55.428 54.261 1.167 RESID 15 (E): CB 31.826 31.826 32.471 -0.645 RESID 15 (E): H 9.181 9.181 9.262 -0.081 RESID 16 (L): N 124.438 124.438 128.292 -3.854 RESID 16 (L): HA 5.110 5.110 5.128 -0.018 RESID 16 (L): C 174.700 174.700 175.949 -1.249 RESID 16 (L): CA 53.076 53.076 52.839 0.237 RESID 16 (L): CB 44.892 44.892 40.554 4.338 RESID 16 (L): H 8.891 8.891 8.478 0.413 RESID 17 (G): N 108.067 108.067 111.052 -2.985 RESID 17 (G): C 170.350 170.350 171.578 -1.228 RESID 17 (G): CA 46.984 46.984 44.404 2.580 RESID 17 (G): H 7.227 7.227 8.906 -1.679 RESID 18 (H): N 111.200 111.200 116.901 -5.701 RESID 18 (H): HA 5.620 5.620 5.177 0.443 RESID 18 (H): C 172.400 172.400 172.684 -0.284 RESID 18 (H): CA 54.940 54.940 54.841 0.099 RESID 18 (H): CB 34.160 34.160 32.642 1.518 RESID 18 (H): H 8.150 8.150 8.578 -0.428 RESID 19 (R): N 117.800 117.800 121.160 -3.360 RESID 19 (R): HA 5.100 5.100 5.282 -0.182 RESID 19 (R): C 175.800 175.800 174.647 1.153 RESID 19 (R): CA 53.500 53.500 54.234 -0.734 RESID 19 (R): CB 34.650 34.650 33.983 0.668 RESID 19 (R): H 9.010 9.010 8.646 0.364 RESID 20 (A): N 120.390 120.390 125.450 -5.060 RESID 20 (A): HA 5.540 5.540 5.274 0.266 RESID 20 (A): C 175.800 175.800 175.495 0.305 RESID 20 (A): CA 51.590 51.590 50.731 0.859 RESID 20 (A): CB 23.750 23.750 22.264 1.486 RESID 20 (A): H 8.070 8.070 8.962 -0.892 RESID 21 (Q): N 121.790 121.790 124.438 -2.648 RESID 21 (Q): HA 5.230 5.230 5.109 0.121 RESID 21 (Q): CA 54.330 54.330 54.200 0.131 RESID 21 (Q): CB 32.900 32.900 33.206 -0.306 RESID 21 (Q): H 9.240 9.240 9.191 0.049 RESID 22 (V): HA 3.630 3.630 4.411 -0.781 RESID 22 (V): C 176.500 176.500 175.239 1.261 RESID 22 (V): CA 63.030 63.030 60.109 2.921 RESID 22 (V): CB 31.600 31.600 34.381 -2.781 RESID 23 (R): N 127.840 127.840 124.297 3.543 RESID 23 (R): HA 4.130 4.130 4.646 -0.516 RESID 23 (R): CA 56.200 56.200 54.858 1.342 RESID 23 (R): CB 32.150 32.150 31.311 0.839 RESID 23 (R): H 8.720 8.720 8.685 0.035 RESID 24 (K): HA 4.040 4.040 4.159 -0.119 RESID 24 (K): C 176.960 176.960 176.807 0.153 RESID 24 (K): CA 58.800 58.800 57.677 1.123 RESID 24 (K): CB 32.060 32.060 32.874 -0.814 RESID 25 (K): N 115.870 115.870 119.517 -3.647 RESID 25 (K): HA 4.830 4.830 4.700 0.130 RESID 25 (K): CA 52.960 52.960 53.196 -0.236 RESID 25 (K): CB 35.080 35.080 33.409 1.671 RESID 25 (K): H 7.720 7.720 7.669 0.051 RESID 26 (P): HA 4.830 4.830 4.513 0.317 RESID 26 (P): C 177.400 177.400 176.911 0.489 RESID 26 (P): CA 62.650 62.650 63.138 -0.488 RESID 26 (P): CB 32.390 32.390 32.231 0.159 RESID 27 (T): N 111.270 111.270 114.905 -3.635 RESID 27 (T): HA 4.530 4.530 4.265 0.265 RESID 27 (T): C 177.300 177.300 176.988 0.312 RESID 27 (T): CA 61.300 61.300 61.335 -0.035 RESID 27 (T): CB 71.460 71.460 69.991 1.469 RESID 27 (T): H 8.380 8.380 8.308 0.072 RESID 28 (V): N 121.170 121.170 118.932 2.238 RESID 28 (V): HA 3.883 3.883 4.013 -0.130 RESID 28 (V): C 177.030 177.030 176.002 1.028 RESID 28 (V): CA 65.200 65.200 64.717 0.483 RESID 28 (V): CB 31.400 31.400 31.621 -0.221 RESID 28 (V): H 8.910 8.910 8.528 0.382 RESID 29 (E): N 116.800 116.800 120.926 -4.126 RESID 29 (E): HA 3.920 3.920 4.055 -0.135 RESID 29 (E): C 176.200 176.200 176.379 -0.179 RESID 29 (E): CA 57.250 57.250 55.639 1.611 RESID 29 (E): CB 28.170 28.170 28.666 -0.496 RESID 29 (E): H 7.990 7.990 8.061 -0.071 RESID 30 (G): N 105.500 105.500 106.832 -1.332 RESID 30 (G): C 174.900 174.900 173.747 1.153 RESID 30 (G): CA 44.460 44.460 45.212 -0.753 RESID 30 (G): H 7.950 7.950 7.663 0.287 RESID 31 (F): N 119.300 119.300 118.275 1.025 RESID 31 (F): HA 4.760 4.760 4.926 -0.166 RESID 31 (F): C 176.400 176.400 176.151 0.249 RESID 31 (F): CA 55.900 55.900 54.248 1.652 RESID 31 (F): CB 35.500 35.500 40.274 -4.774 RESID 31 (F): H 7.520 7.520 7.483 0.037 RESID 32 (T): N 112.300 112.300 115.482 -3.182 RESID 32 (T): HA 4.330 4.330 4.394 -0.064 RESID 32 (T): C 175.200 175.200 174.285 0.915 RESID 32 (T): CA 62.780 62.780 62.922 -0.142 RESID 32 (T): CB 70.350 70.350 69.700 0.650 RESID 32 (T): H 7.770 7.770 8.913 -1.143 RESID 33 (H): N 121.900 121.900 120.373 1.527 RESID 33 (H): HA 5.500 5.500 5.426 0.074 RESID 33 (H): C 173.880 173.880 173.563 0.317 RESID 33 (H): CA 56.780 56.780 55.590 1.190 RESID 33 (H): CB 35.640 35.640 33.384 2.256 RESID 33 (H): H 9.110 9.110 8.652 0.458 RESID 34 (D): N 120.300 120.300 122.336 -2.036 RESID 34 (D): HA 5.400 5.400 5.581 -0.181 RESID 34 (D): C 175.100 175.100 175.237 -0.137 RESID 34 (D): CA 53.310 53.310 53.512 -0.202 RESID 34 (D): CB 43.000 43.000 43.281 -0.281 RESID 34 (D): H 8.810 8.810 9.025 -0.215 RESID 35 (W): N 119.800 119.800 121.207 -1.407 RESID 35 (W): HA 5.730 5.730 5.783 -0.053 RESID 35 (W): C 174.900 174.900 173.677 1.223 RESID 35 (W): CA 54.900 54.900 54.393 0.507 RESID 35 (W): CB 34.670 34.670 33.045 1.625 RESID 35 (W): H 9.250 9.250 8.880 0.370 RESID 36 (M): N 120.980 120.980 124.260 -3.280 RESID 36 (M): HA 5.750 5.750 5.841 -0.091 RESID 36 (M): C 173.700 173.700 174.855 -1.155 RESID 36 (M): CA 54.830 54.830 53.814 1.016 RESID 36 (M): CB 35.220 35.220 35.746 -0.526 RESID 36 (M): H 9.080 9.080 9.046 0.035 RESID 37 (V): N 126.220 126.220 122.591 3.629 RESID 37 (V): HA 5.310 5.310 5.167 0.143 RESID 37 (V): C 172.300 172.300 174.547 -2.247 RESID 37 (V): CA 58.540 58.540 59.892 -1.352 RESID 37 (V): CB 35.070 35.070 33.039 2.031 RESID 37 (V): H 9.080 9.080 8.974 0.106 RESID 38 (F): N 120.640 120.640 119.118 1.522 RESID 38 (F): HA 5.970 5.970 6.051 -0.081 RESID 38 (F): C 172.960 172.960 173.586 -0.626 RESID 38 (F): CA 56.130 56.130 55.387 0.743 RESID 38 (F): CB 43.000 43.000 42.604 0.396 RESID 38 (F): H 8.320 8.320 8.852 -0.532 RESID 39 (V): N 116.500 116.500 117.351 -0.851 RESID 39 (V): HA 5.010 5.010 5.831 -0.821 RESID 39 (V): C 174.700 174.700 174.854 -0.154 RESID 39 (V): CA 61.640 61.640 60.149 1.491 RESID 39 (V): CB 35.400 35.400 35.103 0.297 RESID 39 (V): H 8.580 8.580 9.013 -0.433 RESID 40 (R): N 124.100 124.100 124.063 0.037 RESID 40 (R): HA 5.080 5.080 5.184 -0.104 RESID 40 (R): C 173.800 173.800 175.787 -1.987 RESID 40 (R): CA 54.300 54.300 53.609 0.691 RESID 40 (R): CB 33.580 33.580 34.618 -1.038 RESID 40 (R): H 9.880 9.880 8.970 0.910 RESID 41 (G): N 107.640 107.640 108.301 -0.661 RESID 41 (G): CA 43.970 43.970 43.274 0.696 RESID 41 (G): H 8.910 8.910 8.031 0.879 RESID 42 (P): HA 4.490 4.490 4.434 0.056 RESID 42 (P): C 177.300 177.300 176.041 1.259 RESID 42 (P): CA 62.440 62.440 63.171 -0.731 RESID 42 (P): CB 32.110 32.110 31.220 0.891 RESID 43 (E): N 121.050 121.050 123.663 -2.613 RESID 43 (E): HA 3.790 3.790 3.944 -0.154 RESID 43 (E): C 176.110 176.110 175.938 0.172 RESID 43 (E): CA 57.850 57.850 57.506 0.344 RESID 43 (E): CB 27.850 27.850 27.383 0.467 RESID 43 (E): H 9.060 9.060 8.969 0.091 RESID 44 (H): N 114.100 114.100 110.770 3.330 RESID 44 (H): HA 4.351 4.351 4.075 0.276 RESID 44 (H): C 175.170 175.170 175.168 0.002 RESID 44 (H): CA 57.650 57.650 57.008 0.642 RESID 44 (H): CB 28.370 28.370 29.136 -0.765 RESID 44 (H): H 8.420 8.420 8.867 -0.447 RESID 45 (S): N 115.540 115.540 115.900 -0.360 RESID 45 (S): HA 4.560 4.560 4.359 0.201 RESID 45 (S): C 173.700 173.700 173.844 -0.144 RESID 45 (S): CA 58.710 58.710 59.733 -1.024 RESID 45 (S): CB 64.500 64.500 63.865 0.635 RESID 45 (S): H 7.870 7.870 7.566 0.304 RESID 46 (N): N 123.900 123.900 122.676 1.224 RESID 46 (N): HA 5.120 5.120 4.687 0.433 RESID 46 (N): C 176.300 176.300 175.699 0.601 RESID 46 (N): CA 52.690 52.690 53.571 -0.881 RESID 46 (N): CB 38.730 38.730 39.486 -0.756 RESID 46 (N): H 9.480 9.480 8.863 0.617 RESID 47 (I): N 115.240 115.240 119.720 -4.480 RESID 47 (I): HA 3.940 3.940 4.159 -0.219 RESID 47 (I): C 176.000 176.000 176.677 -0.677 RESID 47 (I): CA 63.200 63.200 61.364 1.835 RESID 47 (I): CB 36.700 36.700 37.220 -0.520 RESID 47 (I): H 8.170 8.170 8.570 -0.400 RESID 48 (Q): N 123.200 123.200 120.279 2.921 RESID 48 (Q): HA 4.280 4.280 4.271 0.009 RESID 48 (Q): C 175.670 175.670 176.794 -1.124 RESID 48 (Q): CA 57.900 57.900 57.884 0.016 RESID 48 (Q): CB 26.990 26.990 27.821 -0.831 RESID 48 (Q): H 8.850 8.850 7.846 1.004 RESID 49 (H): N 115.400 115.400 117.093 -1.693 RESID 49 (H): HA 4.570 4.570 4.399 0.171 RESID 49 (H): C 176.380 176.380 176.535 -0.155 RESID 49 (H): CA 58.750 58.750 58.844 -0.094 RESID 49 (H): CB 31.620 31.620 30.419 1.202 RESID 49 (H): H 7.400 7.400 7.942 -0.542 RESID 50 (F): N 109.800 109.800 112.067 -2.267 RESID 50 (F): HA 5.230 5.230 4.839 0.391 RESID 50 (F): C 173.800 173.800 174.552 -0.752 RESID 50 (F): CA 56.660 56.660 57.360 -0.700 RESID 50 (F): CB 41.000 41.000 40.335 0.665 RESID 50 (F): H 7.570 7.570 7.631 -0.061 RESID 51 (V): N 127.810 127.810 121.441 6.369 RESID 51 (V): HA 4.370 4.370 4.696 -0.326 RESID 51 (V): C 174.500 174.500 175.236 -0.736 RESID 51 (V): CA 63.000 63.000 62.636 0.364 RESID 51 (V): CB 33.280 33.280 32.655 0.625 RESID 51 (V): H 7.810 7.810 8.113 -0.303 RESID 52 (E): N 130.700 130.700 129.058 1.642 RESID 52 (E): HA 3.980 3.980 4.482 -0.502 RESID 52 (E): C 175.400 175.400 175.457 -0.057 RESID 52 (E): CA 58.000 58.000 57.233 0.767 RESID 52 (E): CB 31.580 31.580 31.835 -0.255 RESID 52 (E): H 9.380 9.380 8.847 0.533 RESID 53 (K): N 109.200 109.200 117.663 -8.463 RESID 53 (K): HA 4.800 4.800 4.796 0.004 RESID 53 (K): C 172.300 172.300 174.323 -2.023 RESID 53 (K): CA 54.840 54.840 55.212 -0.372 RESID 53 (K): CB 34.250 34.250 35.843 -1.593 RESID 53 (K): H 7.190 7.190 7.468 -0.278 RESID 54 (V): N 120.380 120.380 121.790 -1.410 RESID 54 (V): HA 4.770 4.770 4.880 -0.110 RESID 54 (V): C 173.600 173.600 173.760 -0.160 RESID 54 (V): CA 61.040 61.040 60.190 0.850 RESID 54 (V): CB 34.700 34.700 36.110 -1.410 RESID 54 (V): H 8.450 8.450 8.481 -0.031 RESID 55 (V): N 126.920 126.920 121.468 5.452 RESID 55 (V): HA 4.700 4.700 5.243 -0.543 RESID 55 (V): C 173.800 173.800 173.478 0.322 RESID 55 (V): CA 60.870 60.870 59.474 1.397 RESID 55 (V): CB 34.100 34.100 35.968 -1.868 RESID 55 (V): H 9.260 9.260 8.481 0.779 RESID 56 (F): N 126.130 126.130 126.818 -0.688 RESID 56 (F): HA 4.722 4.722 4.883 -0.161 RESID 56 (F): C 174.000 174.000 174.849 -0.849 RESID 56 (F): CA 56.580 56.580 56.115 0.465 RESID 56 (F): CB 40.890 40.890 40.834 0.056 RESID 56 (F): H 9.290 9.290 8.921 0.369 RESID 57 (H): N 124.180 124.180 125.351 -1.171 RESID 57 (H): HA 4.800 4.800 5.166 -0.366 RESID 57 (H): C 174.700 174.700 175.293 -0.593 RESID 57 (H): CA 55.320 55.320 56.536 -1.216 RESID 57 (H): CB 30.100 30.100 28.374 1.726 RESID 57 (H): H 8.690 8.690 8.286 0.404 RESID 58 (L): N 122.050 122.050 124.931 -2.881 RESID 58 (L): HA 4.310 4.310 4.500 -0.190 RESID 58 (L): C 174.400 174.400 176.986 -2.586 RESID 58 (L): CA 55.410 55.410 54.425 0.985 RESID 58 (L): CB 41.160 41.160 42.743 -1.583 RESID 58 (L): H 9.050 9.050 8.751 0.299 RESID 59 (H): N 118.510 118.510 117.813 0.697 RESID 59 (H): C 175.300 175.300 176.673 -1.373 RESID 59 (H): CA 59.110 59.110 55.803 3.307 RESID 59 (H): CB 30.930 30.930 31.254 -0.324 RESID 59 (H): H 5.160 5.160 8.053 -2.893 RESID 60 (E): N 122.190 122.190 124.900 -2.710 RESID 60 (E): HA 3.960 3.960 4.001 -0.041 RESID 60 (E): C 175.130 175.130 177.248 -2.118 RESID 60 (E): CA 59.010 59.010 59.552 -0.542 RESID 60 (E): CB 28.820 28.820 28.759 0.061 RESID 60 (E): H 7.960 7.960 8.289 -0.329 RESID 61 (S): N 116.940 116.940 113.079 3.861 RESID 61 (S): HA 4.200 4.200 4.375 -0.175 RESID 61 (S): CA 60.010 60.010 58.444 1.566 RESID 61 (S): CB 63.140 63.140 63.286 -0.146 RESID 61 (S): H 8.540 8.540 8.079 0.461 RESID 62 (F): N 123.700 123.700 123.199 0.501 RESID 62 (F): HA 4.590 4.590 4.784 -0.194 RESID 62 (F): CA 57.400 57.400 55.929 1.471 RESID 62 (F): CB 38.400 38.400 39.627 -1.227 RESID 62 (F): H 8.640 8.640 8.020 0.620 RESID 63 (P): HA 4.410 4.410 4.587 -0.177 RESID 63 (P): C 176.400 176.400 176.517 -0.117 RESID 63 (P): CA 62.600 62.600 63.240 -0.640 RESID 63 (P): CB 31.860 31.860 32.684 -0.824 RESID 64 (R): N 116.840 116.840 119.186 -2.346 RESID 64 (R): HA 4.100 4.100 4.120 -0.020 RESID 64 (R): CA 55.610 55.610 56.105 -0.495 RESID 64 (R): CB 28.830 28.830 28.633 0.197 RESID 64 (R): H 8.890 8.890 8.920 -0.030 RESID 65 (P): HA 3.990 3.990 4.377 -0.387 RESID 65 (P): C 175.800 175.800 176.578 -0.778 RESID 65 (P): CA 65.810 65.810 64.506 1.304 RESID 65 (P): CB 31.880 31.880 32.231 -0.351 RESID 66 (K): N 119.035 119.035 119.554 -0.519 RESID 66 (K): HA 4.610 4.610 4.551 0.059 RESID 66 (K): C 175.400 175.400 175.525 -0.125 RESID 66 (K): CA 55.453 55.453 55.067 0.386 RESID 66 (K): CB 31.730 31.730 33.457 -1.727 RESID 66 (K): H 7.630 7.630 7.888 -0.258 RESID 67 (R): N 127.394 127.394 128.134 -0.740 RESID 67 (R): HA 4.740 4.740 4.644 0.096 RESID 67 (R): C 174.500 174.500 175.289 -0.789 RESID 67 (R): CA 52.800 52.800 53.027 -0.227 RESID 67 (R): CB 29.714 29.714 29.849 -0.135 RESID 67 (R): H 8.855 8.855 8.688 0.167 RESID 68 (V): N 124.388 124.388 122.091 2.297 RESID 68 (V): HA 4.580 4.580 5.252 -0.671 RESID 68 (V): C 176.850 176.850 175.887 0.963 RESID 68 (V): CA 62.073 62.073 60.208 1.865 RESID 68 (V): CB 33.604 33.604 32.823 0.781 RESID 68 (V): H 8.681 8.681 8.268 0.412 RESID 69 (C): N 127.080 127.080 128.343 -1.263 RESID 69 (C): HA 5.070 5.070 4.865 0.205 RESID 69 (C): CA 58.346 58.346 57.414 0.932 RESID 69 (C): CB 30.170 30.170 29.781 0.389 RESID 69 (C): H 9.455 9.455 9.093 0.362 RESID 70 (K): N 125.480 125.480 126.931 -1.451 RESID 70 (K): HA 4.490 4.490 4.683 -0.193 RESID 70 (K): C 174.300 174.300 176.533 -2.233 RESID 70 (K): CA 57.360 57.360 57.335 0.025 RESID 70 (K): CB 33.170 33.170 33.435 -0.265 RESID 70 (K): H 9.050 9.050 8.530 0.520 RESID 71 (D): N 116.940 116.940 120.937 -3.997 RESID 71 (D): HA 5.100 5.100 4.799 0.301 RESID 71 (D): CA 51.080 51.080 53.126 -2.046 RESID 71 (D): CB 43.380 43.380 40.953 2.427 RESID 71 (D): H 7.620 7.620 7.970 -0.350 RESID 72 (P): HA 3.260 3.260 4.207 -0.947 RESID 72 (P): CA 60.650 60.650 62.816 -2.166 RESID 72 (P): CB 30.040 30.040 30.492 -0.452 RESID 73 (P): HA 4.100 4.100 3.970 0.130 RESID 73 (P): C 174.700 174.700 176.407 -1.707 RESID 73 (P): CA 61.690 61.690 63.847 -2.157 RESID 73 (P): CB 34.040 34.040 31.280 2.760 RESID 74 (Y): N 125.400 125.400 124.571 0.829 RESID 74 (Y): HA 4.850 4.850 4.462 0.388 RESID 74 (Y): C 172.900 172.900 175.470 -2.570 RESID 74 (Y): CA 55.670 55.670 58.371 -2.701 RESID 74 (Y): CB 35.400 35.400 36.585 -1.185 RESID 74 (Y): H 8.960 8.960 8.463 0.497 RESID 75 (K): N 121.400 121.400 120.013 1.387 RESID 75 (K): HA 5.590 5.590 5.458 0.132 RESID 75 (K): C 173.800 173.800 175.046 -1.246 RESID 75 (K): CA 54.650 54.650 54.132 0.518 RESID 75 (K): CB 35.890 35.890 37.199 -1.309 RESID 75 (K): H 7.670 7.670 7.964 -0.294 RESID 76 (V): N 119.800 119.800 121.570 -1.770 RESID 76 (V): HA 3.890 3.890 4.266 -0.376 RESID 76 (V): C 173.900 173.900 174.335 -0.435 RESID 76 (V): CA 61.730 61.730 60.644 1.086 RESID 76 (V): CB 35.540 35.540 35.013 0.527 RESID 76 (V): H 8.180 8.180 8.554 -0.374 RESID 77 (E): N 126.190 126.190 126.791 -0.601 RESID 77 (E): HA 4.950 4.950 5.054 -0.104 RESID 77 (E): C 174.700 174.700 175.386 -0.686 RESID 77 (E): CA 54.940 54.940 55.077 -0.137 RESID 77 (E): CB 31.550 31.550 31.596 -0.047 RESID 77 (E): H 8.270 8.270 8.751 -0.481 RESID 78 (E): N 126.180 126.180 124.454 1.726 RESID 78 (E): HA 4.450 4.450 4.625 -0.175 RESID 78 (E): C 175.400 175.400 173.584 1.816 RESID 78 (E): CA 54.000 54.000 54.225 -0.225 RESID 78 (E): CB 37.100 37.100 34.210 2.890 RESID 78 (E): H 7.870 7.870 8.107 -0.237 RESID 79 (S): N 112.109 112.109 115.088 -2.979 RESID 79 (S): HA 5.560 5.560 5.664 -0.104 RESID 79 (S): C 172.490 172.490 173.666 -1.176 RESID 79 (S): CA 57.754 57.754 56.339 1.415 RESID 79 (S): CB 65.861 65.861 65.676 0.185 RESID 79 (S): H 7.714 7.714 8.555 -0.841 RESID 80 (G): N 106.048 106.048 110.801 -4.753 RESID 80 (G): C 172.630 172.630 171.976 0.654 RESID 80 (G): CA 45.700 45.700 45.528 0.172 RESID 80 (G): H 8.828 8.828 8.900 -0.072 RESID 81 (Y): N 115.280 115.280 115.925 -0.645 RESID 81 (Y): HA 5.680 5.680 5.289 0.391 RESID 81 (Y): C 174.100 174.100 173.991 0.109 RESID 81 (Y): CA 55.500 55.500 57.514 -2.014 RESID 81 (Y): CB 41.000 41.000 40.755 0.245 RESID 81 (Y): H 8.770 8.770 8.042 0.728 RESID 82 (A): N 122.350 122.350 122.957 -0.607 RESID 82 (A): HA 4.440 4.440 4.517 -0.077 RESID 82 (A): CA 51.040 51.040 51.378 -0.338 RESID 82 (A): CB 22.400 22.400 21.017 1.383 RESID 82 (A): H 7.160 7.160 7.083 0.077 RESID 83 (G): N 107.100 107.100 108.732 -1.632 RESID 83 (G): C 172.500 172.500 173.533 -1.033 RESID 83 (G): CA 44.610 44.610 44.678 -0.068 RESID 83 (G): H 8.220 8.220 8.298 -0.078 RESID 84 (F): N 111.660 111.660 116.663 -5.003 RESID 84 (F): HA 4.690 4.690 4.549 0.141 RESID 84 (F): C 172.460 172.460 173.124 -0.664 RESID 84 (F): CA 56.500 56.500 55.768 0.732 RESID 84 (F): CB 38.580 38.580 39.839 -1.258 RESID 84 (F): H 7.700 7.700 8.139 -0.439 RESID 85 (I): N 117.810 117.810 121.291 -3.481 RESID 85 (I): HA 4.310 4.310 3.886 0.424 RESID 85 (I): CA 59.340 59.340 60.752 -1.412 RESID 85 (I): CB 35.260 35.260 36.864 -1.604 RESID 85 (I): H 8.340 8.340 8.280 0.060 RESID 86 (L): N 108.130 108.130 129.214 -21.084 RESID 86 (L): HA 4.980 4.980 4.961 0.019 RESID 86 (L): CA 53.200 53.200 50.647 2.553 RESID 86 (L): CB 45.300 45.300 44.775 0.525 RESID 86 (L): H 9.900 9.900 8.629 1.271 RESID 87 (P): HA 5.100 5.100 4.687 0.413 RESID 87 (P): C 175.340 175.340 175.953 -0.613 RESID 87 (P): CA 63.110 63.110 63.092 0.018 RESID 87 (P): CB 31.560 31.560 31.224 0.336 RESID 88 (I): N 126.000 126.000 126.870 -0.870 RESID 88 (I): HA 4.790 4.790 4.537 0.253 RESID 88 (I): C 176.100 176.100 174.847 1.253 RESID 88 (I): CA 60.560 60.560 60.242 0.319 RESID 88 (I): CB 42.000 42.000 40.094 1.906 RESID 88 (I): H 9.380 9.380 9.094 0.286 RESID 89 (E): N 123.900 123.900 127.575 -3.675 RESID 89 (E): HA 5.200 5.200 5.054 0.146 RESID 89 (E): C 173.800 173.800 175.320 -1.520 RESID 89 (E): CA 53.970 53.970 54.411 -0.441 RESID 89 (E): CB 34.380 34.380 31.999 2.381 RESID 89 (E): H 9.320 9.320 8.459 0.861 RESID 90 (V): N 123.980 123.980 124.456 -0.476 RESID 90 (V): HA 4.160 4.160 3.912 0.248 RESID 90 (V): C 174.800 174.800 174.470 0.330 RESID 90 (V): CA 61.390 61.390 61.803 -0.413 RESID 90 (V): CB 32.490 32.490 32.761 -0.271 RESID 90 (V): H 8.630 8.630 7.932 0.698 RESID 91 (Y): N 124.230 124.230 126.364 -2.134 RESID 91 (Y): HA 4.660 4.660 4.779 -0.119 RESID 91 (Y): C 176.800 176.800 175.677 1.123 RESID 91 (Y): CA 56.700 56.700 57.398 -0.698 RESID 91 (Y): CB 40.240 40.240 39.579 0.661 RESID 91 (Y): H 8.640 8.640 9.014 -0.374 RESID 92 (F): N 121.200 121.200 121.455 -0.255 RESID 92 (F): HA 5.660 5.660 5.442 0.218 RESID 92 (F): CA 56.510 56.510 55.269 1.241 RESID 92 (F): CB 42.000 42.000 42.527 -0.527 RESID 92 (F): H 8.750 8.750 8.884 -0.134 RESID 93 (K): N 123.450 123.450 123.123 0.327 RESID 93 (K): HA 4.600 4.600 4.695 -0.095 RESID 93 (K): C 174.200 174.200 174.829 -0.629 RESID 93 (K): CA 55.180 55.180 55.275 -0.095 RESID 93 (K): CB 31.680 31.680 31.868 -0.188 RESID 93 (K): H 8.560 8.560 8.759 -0.199 RESID 94 (N): N 118.800 118.800 121.538 -2.738 RESID 94 (N): HA 4.440 4.440 4.823 -0.383 RESID 94 (N): CA 51.210 51.210 53.221 -2.011 RESID 94 (N): CB 39.800 39.800 41.562 -1.762 RESID 94 (N): H 7.820 7.820 8.267 -0.447 RESID 95 (K): HA 4.330 4.330 4.410 -0.080 RESID 95 (K): C 175.800 175.800 175.951 -0.151 RESID 95 (K): CA 56.210 56.210 57.380 -1.170 RESID 95 (K): CB 33.010 33.010 32.802 0.208 RESID 96 (E): N 118.330 118.330 119.691 -1.361 RESID 96 (E): HA 4.510 4.510 4.333 0.177 RESID 96 (E): C 173.200 173.200 175.785 -2.585 RESID 96 (E): CA 54.100 54.100 54.302 -0.202 RESID 96 (E): CB 31.470 31.470 29.735 1.735 RESID 96 (E): H 7.120 7.120 7.546 -0.426 RESID 97 (E): N 115.630 115.630 120.683 -5.053 RESID 97 (E): HA 4.430 4.430 4.166 0.264 RESID 97 (E): CA 54.860 54.860 56.120 -1.260 RESID 97 (E): CB 29.270 29.270 28.387 0.883 RESID 97 (E): H 8.060 8.060 8.259 -0.199 RESID 98 (P): HA 5.000 5.000 4.220 0.780 RESID 98 (P): C 175.900 175.900 176.817 -0.917 RESID 98 (P): CA 62.160 62.160 64.343 -2.183 RESID 98 (P): CB 34.000 34.000 31.785 2.215 RESID 99 (R): N 122.800 122.800 120.790 2.010 RESID 99 (R): HA 4.630 4.630 4.405 0.225 RESID 99 (R): C 175.800 175.800 175.567 0.233 RESID 99 (R): CA 56.200 56.200 55.861 0.339 RESID 99 (R): CB 30.410 30.410 30.351 0.059 RESID 99 (R): H 8.602 8.602 8.687 -0.084 RESID 100 (K): N 113.220 113.220 115.983 -2.763 RESID 100 (K): HA 4.940 4.940 4.784 0.156 RESID 100 (K): C 174.100 174.100 174.545 -0.445 RESID 100 (K): CA 53.391 53.391 54.002 -0.611 RESID 100 (K): CB 34.720 34.720 35.446 -0.726 RESID 100 (K): H 7.650 7.650 7.262 0.388 RESID 101 (V): N 116.230 116.230 117.982 -1.752 RESID 101 (V): HA 4.270 4.270 4.346 -0.075 RESID 101 (V): C 171.600 171.600 173.549 -1.949 RESID 101 (V): CA 60.260 60.260 59.154 1.106 RESID 101 (V): CB 35.180 35.180 35.325 -0.145 RESID 101 (V): H 8.120 8.120 8.294 -0.174 RESID 102 (R): N 124.980 124.980 123.695 1.285 RESID 102 (R): HA 5.160 5.160 4.690 0.470 RESID 102 (R): C 174.340 174.340 174.776 -0.436 RESID 102 (R): CA 53.750 53.750 54.710 -0.960 RESID 102 (R): CB 33.350 33.350 31.289 2.061 RESID 102 (R): H 7.930 7.930 8.058 -0.128 RESID 103 (F): N 124.590 124.590 125.754 -1.164 RESID 103 (F): HA 4.792 4.792 4.678 0.114 RESID 103 (F): C 174.280 174.280 174.719 -0.439 RESID 103 (F): CA 55.480 55.480 54.598 0.882 RESID 103 (F): CB 42.250 42.250 40.664 1.586 RESID 103 (F): H 9.390 9.390 9.106 0.284 RESID 104 (D): N 124.700 124.700 124.738 -0.038 RESID 104 (D): HA 4.799 4.799 4.626 0.173 RESID 104 (D): C 174.500 174.500 174.649 -0.149 RESID 104 (D): CA 54.390 54.390 53.493 0.897 RESID 104 (D): CB 40.230 40.230 40.136 0.094 RESID 104 (D): H 9.010 9.010 9.006 0.004 RESID 105 (Y): N 129.840 129.840 124.803 5.037 RESID 105 (Y): HA 4.070 4.070 4.669 -0.599 RESID 105 (Y): C 173.100 173.100 173.241 -0.141 RESID 105 (Y): CA 58.680 58.680 56.829 1.851 RESID 105 (Y): CB 41.850 41.850 41.949 -0.099 RESID 105 (Y): H 8.140 8.140 8.316 -0.176 RESID 106 (D): N 126.800 126.800 127.226 -0.426 RESID 106 (D): HA 4.220 4.220 4.363 -0.143 RESID 106 (D): C 172.900 172.900 174.646 -1.746 RESID 106 (D): CA 53.510 53.510 53.748 -0.238 RESID 106 (D): CB 39.500 39.500 41.362 -1.862 RESID 106 (D): H 7.730 7.730 8.504 -0.774 RESID 107 (L): N 132.150 132.150 128.761 3.389 RESID 107 (L): HA 2.840 2.840 3.595 -0.755 RESID 107 (L): C 172.100 172.100 174.822 -2.722 RESID 107 (L): CA 53.200 53.200 53.440 -0.240 RESID 107 (L): CB 39.240 39.240 40.799 -1.559 RESID 107 (L): H 7.770 7.770 7.739 0.031 RESID 108 (F): N 118.960 118.960 121.512 -2.552 RESID 108 (F): HA 4.690 4.690 4.759 -0.069 RESID 108 (F): C 174.300 174.300 173.726 0.574 RESID 108 (F): CA 54.690 54.690 55.872 -1.182 RESID 108 (F): CB 40.290 40.290 40.390 -0.100 RESID 108 (F): H 6.060 6.060 7.622 -1.562 RESID 109 (L): N 118.900 118.900 120.454 -1.554 RESID 109 (L): HA 4.400 4.400 4.670 -0.270 RESID 109 (L): CA 52.160 52.160 53.267 -1.107 RESID 109 (L): CB 43.080 43.080 45.668 -2.588 RESID 109 (L): H 8.388 8.388 8.159 0.229 RESID 111 (L): HA 4.440 4.440 4.334 0.106 RESID 111 (L): C 177.300 177.300 177.519 -0.219 RESID 111 (L): CA 54.220 54.220 55.210 -0.990 RESID 111 (L): CB 43.870 43.870 42.819 1.051 RESID 112 (E): N 120.660 120.660 121.418 -0.758 RESID 112 (E): HA 4.170 4.170 4.042 0.128 RESID 112 (E): CA 58.460 58.460 57.767 0.693 RESID 112 (E): CB 29.190 29.190 29.093 0.097 RESID 112 (E): H 8.780 8.780 8.792 -0.012 RESID 113 (G): C 173.900 173.900 173.827 0.073 RESID 113 (G): CA 44.950 44.950 45.001 -0.051 RESID 114 (H): N 120.890 120.890 119.483 1.407 RESID 114 (H): HA 4.906 4.906 4.990 -0.084 RESID 114 (H): CA 54.770 54.770 53.989 0.782 RESID 114 (H): CB 30.590 30.590 32.335 -1.745 RESID 114 (H): H 7.934 7.934 8.169 -0.235 RESID 115 (P): HA 4.800 4.800 4.091 0.709 RESID 115 (P): CA 62.090 62.090 62.984 -0.894 RESID 115 (P): CB 30.680 30.680 30.732 -0.052 RESID 116 (P): HA 4.210 4.210 2.786 1.424 RESID 116 (P): C 176.600 176.600 176.175 0.425 RESID 116 (P): CB 32.300 32.300 32.248 0.052 RESID 117 (V): N 127.480 127.480 119.646 7.834 RESID 117 (V): HA 3.790 3.790 4.254 -0.464 RESID 117 (V): CA 62.700 62.700 61.750 0.950 RESID 117 (V): CB 33.200 33.200 34.324 -1.124 RESID 117 (V): H 8.890 8.890 8.074 0.816 RESID 118 (N): HA 4.990 4.990 5.159 -0.169 RESID 118 (N): C 172.700 172.700 173.691 -0.991 RESID 118 (N): CA 53.360 53.360 53.029 0.331 RESID 118 (N): CB 39.200 39.200 40.032 -0.832 RESID 119 (H): N 124.930 124.930 125.632 -0.702 RESID 119 (H): HA 4.820 4.820 5.075 -0.255 RESID 119 (H): C 173.500 173.500 173.248 0.252 RESID 119 (H): CA 56.970 56.970 54.824 2.146 RESID 119 (H): CB 34.270 34.270 33.346 0.924 RESID 119 (H): H 8.790 8.790 8.542 0.248 RESID 120 (L): N 128.280 128.280 125.105 3.175 RESID 120 (L): HA 4.950 4.950 4.530 0.420 RESID 120 (L): C 174.030 174.030 175.688 -1.658 RESID 120 (L): CA 54.000 54.000 53.712 0.288 RESID 120 (L): CB 46.600 46.600 44.485 2.115 RESID 120 (L): H 7.460 7.460 8.679 -1.219 RESID 121 (R): N 128.060 128.060 122.301 5.759 RESID 121 (R): HA 4.640 4.640 4.488 0.152 RESID 121 (R): C 173.400 173.400 173.598 -0.198 RESID 121 (R): CA 54.360 54.360 54.927 -0.567 RESID 121 (R): CB 34.260 34.260 33.586 0.674 RESID 121 (R): H 9.860 9.860 8.292 1.568 RESID 122 (C): N 125.290 125.290 125.171 0.119 RESID 122 (C): HA 5.020 5.020 5.119 -0.099 RESID 122 (C): C 174.600 174.600 174.345 0.255 RESID 122 (C): CA 58.290 58.290 57.349 0.942 RESID 122 (C): CB 28.030 28.030 29.517 -1.487 RESID 122 (C): H 8.835 8.835 8.766 0.069 RESID 123 (E): N 125.920 125.920 125.071 0.849 RESID 123 (E): HA 4.680 4.680 4.537 0.143 RESID 123 (E): C 174.500 174.500 174.558 -0.058 RESID 123 (E): CA 54.420 54.420 54.703 -0.283 RESID 123 (E): CB 32.583 32.583 31.949 0.634 RESID 123 (E): H 8.970 8.970 8.997 -0.027 RESID 124 (K): N 121.837 121.837 122.523 -0.686 RESID 124 (K): HA 4.960 4.960 5.098 -0.138 RESID 124 (K): C 175.700 175.700 176.003 -0.303 RESID 124 (K): CA 55.357 55.357 54.963 0.394 RESID 124 (K): CB 34.189 34.189 34.605 -0.416 RESID 124 (K): H 8.652 8.652 8.356 0.296 RESID 125 (L): N 127.000 127.000 129.814 -2.814 RESID 125 (L): HA 4.650 4.650 4.564 0.086 RESID 125 (L): C 175.110 175.110 175.312 -0.202 RESID 125 (L): CA 53.854 53.854 54.131 -0.277 RESID 125 (L): CB 44.267 44.267 43.022 1.245 RESID 125 (L): H 9.175 9.175 9.216 -0.041 RESID 126 (T): N 117.779 117.779 120.092 -2.313 RESID 126 (T): HA 4.650 4.650 4.588 0.062 RESID 126 (T): C 173.200 173.200 173.514 -0.314 RESID 126 (T): CA 62.036 62.036 61.712 0.324 RESID 126 (T): CB 70.284 70.284 69.742 0.542 RESID 126 (T): H 8.331 8.331 8.370 -0.039 RESID 127 (F): N 126.576 126.576 126.995 -0.419 RESID 127 (F): HA 4.590 4.590 4.752 -0.162 RESID 127 (F): C 174.860 174.860 174.196 0.664 RESID 127 (F): CA 56.864 56.864 55.609 1.255 RESID 127 (F): CB 39.000 39.000 40.163 -1.163 RESID 127 (F): H 9.051 9.051 9.130 -0.079 RESID 128 (N): N 123.040 123.040 122.019 1.021 RESID 128 (N): HA 4.620 4.620 4.750 -0.130 RESID 128 (N): CA 54.480 54.480 53.288 1.192 RESID 128 (N): CB 39.460 39.460 38.854 0.606 RESID 128 (N): H 8.880 8.880 8.854 0.026 RESID 129 (N): HA 4.760 4.760 4.612 0.148 RESID 129 (N): CA 52.900 52.900 53.720 -0.820 RESID 129 (N): CB 38.730 38.730 37.296 1.434 RESID 130 (P): HA 4.790 4.790 4.712 0.078 RESID 130 (P): C 177.470 177.470 175.944 1.526 RESID 130 (P): CA 62.574 62.574 62.294 0.280 RESID 130 (P): CB 32.310 32.310 32.989 -0.678 RESID 131 (T): N 113.400 113.400 111.728 1.672 RESID 131 (T): HA 4.300 4.300 4.342 -0.042 RESID 131 (T): C 175.200 175.200 176.012 -0.812 RESID 131 (T): CA 62.200 62.200 61.018 1.182 RESID 131 (T): CB 70.600 70.600 70.089 0.511 RESID 131 (T): H 8.950 8.950 8.056 0.894 RESID 132 (E): N 122.199 122.199 124.443 -2.244 RESID 132 (E): HA 4.010 4.010 3.932 0.078 RESID 132 (E): C 178.700 178.700 177.919 0.781 RESID 132 (E): CA 60.294 60.294 59.981 0.313 RESID 132 (E): CB 29.161 29.161 29.654 -0.493 RESID 132 (E): H 8.932 8.932 9.121 -0.189 RESID 133 (D): N 116.324 116.324 118.194 -1.870 RESID 133 (D): HA 4.330 4.330 4.420 -0.090 RESID 133 (D): C 177.800 177.800 178.191 -0.391 RESID 133 (D): CA 57.360 57.360 56.742 0.618 RESID 133 (D): CB 41.823 41.823 39.815 2.008 RESID 133 (D): H 8.490 8.490 8.770 -0.280 RESID 134 (F): N 119.914 119.914 122.439 -2.525 RESID 134 (F): HA 4.610 4.610 4.269 0.341 RESID 134 (F): C 177.300 177.300 177.112 0.188 RESID 134 (F): CA 59.538 59.538 59.983 -0.445 RESID 134 (F): CB 39.200 39.200 39.397 -0.197 RESID 134 (F): H 7.787 7.787 7.767 0.020 RESID 135 (R): N 119.794 119.794 120.375 -0.581 RESID 135 (R): HA 3.350 3.350 3.748 -0.398 RESID 135 (R): C 177.370 177.370 178.107 -0.737 RESID 135 (R): CA 60.376 60.376 60.002 0.374 RESID 135 (R): CB 30.396 30.396 30.038 0.358 RESID 135 (R): H 9.087 9.087 8.368 0.719 RESID 136 (R): N 114.554 114.554 118.761 -4.207 RESID 136 (R): HA 3.820 3.820 3.972 -0.152 RESID 136 (R): C 178.950 178.950 178.554 0.396 RESID 136 (R): CA 59.300 59.300 59.581 -0.281 RESID 136 (R): CB 30.217 30.217 29.997 0.220 RESID 136 (R): H 7.747 7.747 8.282 -0.535 RESID 137 (K): N 118.298 118.298 118.913 -0.615 RESID 137 (K): HA 3.900 3.900 4.025 -0.125 RESID 137 (K): C 177.980 177.980 178.909 -0.929 RESID 137 (K): CA 60.395 60.395 59.443 0.952 RESID 137 (K): CB 32.447 32.447 32.273 0.173 RESID 137 (K): H 7.154 7.154 7.416 -0.262 RESID 138 (L): N 117.159 117.159 119.000 -1.841 RESID 138 (L): HA 3.420 3.420 3.793 -0.373 RESID 138 (L): C 179.100 179.100 178.526 0.574 RESID 138 (L): CA 57.231 57.231 57.176 0.055 RESID 138 (L): CB 42.328 42.328 41.580 0.748 RESID 138 (L): H 7.709 7.709 7.629 0.080 RESID 139 (L): N 115.158 115.158 116.525 -1.367 RESID 139 (L): HA 4.150 4.150 4.133 0.017 RESID 139 (L): C 177.600 177.600 178.577 -0.977 RESID 139 (L): CA 55.529 55.529 56.601 -1.072 RESID 139 (L): CB 41.744 41.744 42.037 -0.293 RESID 139 (L): H 7.507 7.507 8.089 -0.582 RESID 140 (K): N 120.256 120.256 119.220 1.036 RESID 140 (K): HA 4.110 4.110 4.063 0.047 RESID 140 (K): C 175.800 175.800 177.104 -1.304 RESID 140 (K): CA 57.052 57.052 57.149 -0.097 RESID 140 (K): CB 32.646 32.646 32.785 -0.139 RESID 140 (K): H 7.304 7.304 7.748 -0.444 N HA C CA CB H RESID 5 (A): 3.649 0.167 ----- -0.032 0.697 0.617 RESID 6 (S): ----- -0.140 ----- 0.667 -0.654 ----- RESID 7 (S): ----- 0.167 ----- -0.632 0.895 ----- RESID 8 (C): ----- -0.094 -0.251 1.879 0.496 ----- RESID 9 (A): -4.156 -0.293 0.962 1.508 -0.624 -0.314 RESID 10 (V): -2.515 -0.005 -1.018 0.604 1.524 -0.418 RESID 11 (Q): 1.264 0.170 0.267 -0.173 1.176 0.225 RESID 12 (V): 0.558 0.224 -0.667 0.299 1.743 0.138 RESID 13 (K): -0.293 -0.219 -0.424 0.331 0.684 -0.207 RESID 14 (L): -4.459 -0.372 -0.449 0.098 1.155 0.200 RESID 15 (E): -2.630 -0.422 -1.588 1.167 -0.645 -0.081 RESID 16 (L): -3.854 -0.018 -1.249 0.237 4.338 0.413 RESID 17 (G): -2.985 ----- -1.228 2.580 ----- -1.679 RESID 18 (H): -5.701 0.443 -0.284 0.099 1.518 -0.428 RESID 19 (R): -3.360 -0.182 1.153 -0.734 0.668 0.364 RESID 20 (A): -5.060 0.266 0.305 0.859 1.486 -0.892 RESID 21 (Q): -2.648 0.121 ----- 0.131 -0.306 0.049 RESID 22 (V): ----- -0.781 1.261 2.921 -2.781 ----- RESID 23 (R): 3.543 -0.516 ----- 1.342 0.839 0.035 RESID 24 (K): ----- -0.119 0.153 1.123 -0.814 ----- RESID 25 (K): -3.647 0.130 ----- -0.236 1.671 0.051 RESID 26 (P): ----- 0.317 0.489 -0.488 0.159 ----- RESID 27 (T): -3.635 0.265 0.312 -0.035 1.469 0.072 RESID 28 (V): 2.238 -0.130 1.028 0.483 -0.221 0.382 RESID 29 (E): -4.126 -0.135 -0.179 1.611 -0.496 -0.071 RESID 30 (G): -1.332 ----- 1.153 -0.753 ----- 0.287 RESID 31 (F): 1.025 -0.166 0.249 1.652 -4.774 0.037 RESID 32 (T): -3.182 -0.064 0.915 -0.142 0.650 -1.143 RESID 33 (H): 1.527 0.074 0.317 1.190 2.256 0.458 RESID 34 (D): -2.036 -0.181 -0.137 -0.202 -0.281 -0.215 RESID 35 (W): -1.407 -0.053 1.223 0.507 1.625 0.370 RESID 36 (M): -3.280 -0.091 -1.155 1.016 -0.526 0.035 RESID 37 (V): 3.629 0.143 -2.247 -1.352 2.031 0.106 RESID 38 (F): 1.522 -0.081 -0.626 0.743 0.396 -0.532 RESID 39 (V): -0.851 -0.821 -0.154 1.491 0.297 -0.433 RESID 40 (R): 0.037 -0.104 -1.987 0.691 -1.038 0.910 RESID 41 (G): -0.661 ----- ----- 0.696 ----- 0.879 RESID 42 (P): ----- 0.056 1.259 -0.731 0.891 ----- RESID 43 (E): -2.613 -0.154 0.172 0.344 0.467 0.091 RESID 44 (H): 3.330 0.276 0.002 0.642 -0.765 -0.447 RESID 45 (S): -0.360 0.201 -0.144 -1.024 0.635 0.304 RESID 46 (N): 1.224 0.433 0.601 -0.881 -0.756 0.617 RESID 47 (I): -4.480 -0.219 -0.677 1.835 -0.520 -0.400 RESID 48 (Q): 2.921 0.009 -1.124 0.016 -0.831 1.004 RESID 49 (H): -1.693 0.171 -0.155 -0.094 1.202 -0.542 RESID 50 (F): -2.267 0.391 -0.752 -0.700 0.665 -0.061 RESID 51 (V): 6.369 -0.326 -0.736 0.364 0.625 -0.303 RESID 52 (E): 1.642 -0.502 -0.057 0.767 -0.255 0.533 RESID 53 (K): -8.463 0.004 -2.023 -0.372 -1.593 -0.278 RESID 54 (V): -1.410 -0.110 -0.160 0.850 -1.410 -0.031 RESID 55 (V): 5.452 -0.543 0.322 1.397 -1.868 0.779 RESID 56 (F): -0.688 -0.161 -0.849 0.465 0.056 0.369 RESID 57 (H): -1.171 -0.366 -0.593 -1.216 1.726 0.404 RESID 58 (L): -2.881 -0.190 -2.586 0.985 -1.583 0.299 RESID 59 (H): 0.697 ----- -1.373 3.307 -0.324 -2.893 RESID 60 (E): -2.710 -0.041 -2.118 -0.542 0.061 -0.329 RESID 61 (S): 3.861 -0.175 ----- 1.566 -0.146 0.461 RESID 62 (F): 0.501 -0.194 ----- 1.471 -1.227 0.620 RESID 63 (P): ----- -0.177 -0.117 -0.640 -0.824 ----- RESID 64 (R): -2.346 -0.020 ----- -0.495 0.197 -0.030 RESID 65 (P): ----- -0.387 -0.778 1.304 -0.351 ----- RESID 66 (K): -0.519 0.059 -0.125 0.386 -1.727 -0.258 RESID 67 (R): -0.740 0.096 -0.789 -0.227 -0.135 0.167 RESID 68 (V): 2.297 -0.671 0.963 1.865 0.781 0.412 RESID 69 (C): -1.263 0.205 ----- 0.932 0.389 0.362 RESID 70 (K): -1.451 -0.193 -2.233 0.025 -0.265 0.520 RESID 71 (D): -3.997 0.301 ----- -2.046 2.427 -0.350 RESID 72 (P): ----- -0.947 ----- -2.166 -0.452 ----- RESID 73 (P): ----- 0.130 -1.707 -2.157 2.760 ----- RESID 74 (Y): 0.829 0.388 -2.570 -2.701 -1.185 0.497 RESID 75 (K): 1.387 0.132 -1.246 0.518 -1.309 -0.294 RESID 76 (V): -1.770 -0.376 -0.435 1.086 0.527 -0.374 RESID 77 (E): -0.601 -0.104 -0.686 -0.137 -0.047 -0.481 RESID 78 (E): 1.726 -0.175 1.816 -0.225 2.890 -0.237 RESID 79 (S): -2.979 -0.104 -1.176 1.415 0.185 -0.841 RESID 80 (G): -4.753 ----- 0.654 0.172 ----- -0.072 RESID 81 (Y): -0.645 0.391 0.109 -2.014 0.245 0.728 RESID 82 (A): -0.607 -0.077 ----- -0.338 1.383 0.077 RESID 83 (G): -1.632 ----- -1.033 -0.068 ----- -0.078 RESID 84 (F): -5.003 0.141 -0.664 0.732 -1.258 -0.439 RESID 85 (I): -3.481 0.424 ----- -1.412 -1.604 0.060 RESID 86 (L): -21.084 0.019 ----- 2.553 0.525 1.271 RESID 87 (P): ----- 0.413 -0.613 0.018 0.336 ----- RESID 88 (I): -0.870 0.253 1.253 0.319 1.906 0.286 RESID 89 (E): -3.675 0.146 -1.520 -0.441 2.381 0.861 RESID 90 (V): -0.476 0.248 0.330 -0.413 -0.271 0.698 RESID 91 (Y): -2.134 -0.119 1.123 -0.698 0.661 -0.374 RESID 92 (F): -0.255 0.218 ----- 1.241 -0.527 -0.134 RESID 93 (K): 0.327 -0.095 -0.629 -0.095 -0.188 -0.199 RESID 94 (N): -2.738 -0.383 ----- -2.011 -1.762 -0.447 RESID 95 (K): ----- -0.080 -0.151 -1.170 0.208 ----- RESID 96 (E): -1.361 0.177 -2.585 -0.202 1.735 -0.426 RESID 97 (E): -5.053 0.264 ----- -1.260 0.883 -0.199 RESID 98 (P): ----- 0.780 -0.917 -2.183 2.215 ----- RESID 99 (R): 2.010 0.225 0.233 0.339 0.059 -0.084 RESID 100 (K): -2.763 0.156 -0.445 -0.611 -0.726 0.388 RESID 101 (V): -1.752 -0.075 -1.949 1.106 -0.145 -0.174 RESID 102 (R): 1.285 0.470 -0.436 -0.960 2.061 -0.128 RESID 103 (F): -1.164 0.114 -0.439 0.882 1.586 0.284 RESID 104 (D): -0.038 0.173 -0.149 0.897 0.094 0.004 RESID 105 (Y): 5.037 -0.599 -0.141 1.851 -0.099 -0.176 RESID 106 (D): -0.426 -0.143 -1.746 -0.238 -1.862 -0.774 RESID 107 (L): 3.389 -0.755 -2.722 -0.240 -1.559 0.031 RESID 108 (F): -2.552 -0.069 0.574 -1.182 -0.100 -1.562 RESID 109 (L): -1.554 -0.270 ----- -1.107 -2.588 0.229 RESID 111 (L): ----- 0.106 -0.219 -0.990 1.051 ----- RESID 112 (E): -0.758 0.128 ----- 0.693 0.097 -0.012 RESID 113 (G): ----- ----- 0.073 -0.051 ----- ----- RESID 114 (H): 1.407 -0.084 ----- 0.782 -1.745 -0.235 RESID 115 (P): ----- 0.709 ----- -0.894 -0.052 ----- RESID 116 (P): ----- 1.424 0.425 ----- 0.052 ----- RESID 117 (V): 7.834 -0.464 ----- 0.950 -1.124 0.816 RESID 118 (N): ----- -0.169 -0.991 0.331 -0.832 ----- RESID 119 (H): -0.702 -0.255 0.252 2.146 0.924 0.248 RESID 120 (L): 3.175 0.420 -1.658 0.288 2.115 -1.219 RESID 121 (R): 5.759 0.152 -0.198 -0.567 0.674 1.568 RESID 122 (C): 0.119 -0.099 0.255 0.942 -1.487 0.069 RESID 123 (E): 0.849 0.143 -0.058 -0.283 0.634 -0.027 RESID 124 (K): -0.686 -0.138 -0.303 0.394 -0.416 0.296 RESID 125 (L): -2.814 0.086 -0.202 -0.277 1.245 -0.041 RESID 126 (T): -2.313 0.062 -0.314 0.324 0.542 -0.039 RESID 127 (F): -0.419 -0.162 0.664 1.255 -1.163 -0.079 RESID 128 (N): 1.021 -0.130 ----- 1.192 0.606 0.026 RESID 129 (N): ----- 0.148 ----- -0.820 1.434 ----- RESID 130 (P): ----- 0.078 1.526 0.280 -0.678 ----- RESID 131 (T): 1.672 -0.042 -0.812 1.182 0.511 0.894 RESID 132 (E): -2.244 0.078 0.781 0.313 -0.493 -0.189 RESID 133 (D): -1.870 -0.090 -0.391 0.618 2.008 -0.280 RESID 134 (F): -2.525 0.341 0.188 -0.445 -0.197 0.020 RESID 135 (R): -0.581 -0.398 -0.737 0.374 0.358 0.719 RESID 136 (R): -4.207 -0.152 0.396 -0.281 0.220 -0.535 RESID 137 (K): -0.615 -0.125 -0.929 0.952 0.173 -0.262 RESID 138 (L): -1.841 -0.373 0.574 0.055 0.748 0.080 RESID 139 (L): -1.367 0.017 -0.977 -1.072 -0.293 -0.582 RESID 140 (K): 1.036 0.047 -1.304 -0.097 -0.139 -0.444 DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 114 Average Difference: 0.939 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 140 Average Difference: 0.028 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 110 Average Difference: 0.361 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 135 Average Difference: -0.201 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 130 Average Difference: -0.172 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 114 Average Difference: 0.009 +/- 0.585 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.167 -0.367 RESID 4 (M): CA 55.350 55.350 56.718 -1.368 RESID 4 (M): CB 32.880 32.880 32.334 0.547 RESID 5 (A): N 125.230 125.230 120.604 4.626 RESID 5 (A): HA 4.350 4.350 4.398 -0.048 RESID 5 (A): CA 52.430 52.430 51.942 0.488 RESID 5 (A): CB 19.370 19.370 18.942 0.428 RESID 5 (A): H 8.320 8.320 8.003 0.317 RESID 6 (S): HA 4.490 4.490 4.516 -0.026 RESID 6 (S): CA 58.200 58.200 57.019 1.181 RESID 6 (S): CB 63.700 63.700 62.866 0.834 RESID 7 (S): HA 4.530 4.530 4.806 -0.276 RESID 7 (S): CA 58.200 58.200 57.938 0.262 RESID 7 (S): CB 63.700 63.700 63.113 0.587 RESID 8 (C): HA 4.610 4.610 4.528 0.082 RESID 8 (C): C 173.500 173.500 173.695 -0.195 RESID 8 (C): CA 58.340 58.340 57.564 0.776 RESID 8 (C): CB 28.490 28.490 26.252 2.238 RESID 9 (A): N 124.700 124.700 128.700 -4.000 RESID 9 (A): HA 4.790 4.790 5.168 -0.378 RESID 9 (A): C 177.400 177.400 176.459 0.941 RESID 9 (A): CA 52.070 52.070 50.690 1.380 RESID 9 (A): CB 20.629 20.629 20.815 -0.186 RESID 9 (A): H 7.960 7.960 8.459 -0.499 RESID 10 (V): N 120.124 120.124 122.113 -1.989 RESID 10 (V): HA 4.290 4.290 4.315 -0.025 RESID 10 (V): C 173.900 173.900 174.855 -0.955 RESID 10 (V): CA 61.550 61.550 61.008 0.542 RESID 10 (V): CB 34.900 34.900 33.679 1.221 RESID 10 (V): H 8.424 8.424 8.751 -0.327 RESID 11 (Q): N 125.818 125.818 124.362 1.456 RESID 11 (Q): HA 5.560 5.560 5.327 0.233 RESID 11 (Q): C 175.400 175.400 175.463 -0.063 RESID 11 (Q): CA 54.123 54.123 54.317 -0.194 RESID 11 (Q): CB 32.029 32.029 30.641 1.388 RESID 11 (Q): H 8.636 8.636 8.436 0.200 RESID 12 (V): N 119.106 119.106 118.107 0.999 RESID 12 (V): HA 4.630 4.630 4.370 0.260 RESID 12 (V): C 173.800 173.800 174.590 -0.790 RESID 12 (V): CA 59.800 59.800 59.641 0.159 RESID 12 (V): CB 35.711 35.711 33.706 2.005 RESID 12 (V): H 8.827 8.827 8.679 0.148 RESID 13 (K): N 121.700 121.700 120.942 0.758 RESID 13 (K): HA 5.200 5.200 5.368 -0.168 RESID 13 (K): C 175.030 175.030 175.406 -0.376 RESID 13 (K): CA 55.430 55.430 55.321 0.109 RESID 13 (K): CB 35.920 35.920 35.647 0.273 RESID 13 (K): H 8.234 8.234 8.364 -0.130 RESID 14 (L): N 119.100 119.100 123.222 -4.122 RESID 14 (L): HA 4.950 4.950 5.272 -0.322 RESID 14 (L): C 175.110 175.110 175.490 -0.380 RESID 14 (L): CA 53.357 53.357 53.222 0.135 RESID 14 (L): CB 46.921 46.921 45.792 1.129 RESID 14 (L): H 8.840 8.840 9.174 -0.334 RESID 15 (E): N 120.978 120.978 123.605 -2.627 RESID 15 (E): HA 4.990 4.990 5.248 -0.258 RESID 15 (E): C 173.800 173.800 174.876 -1.076 RESID 15 (E): CA 55.428 55.428 54.381 1.047 RESID 15 (E): CB 31.826 31.826 32.306 -0.480 RESID 15 (E): H 9.181 9.181 9.140 0.041 RESID 16 (L): N 124.438 124.438 127.657 -3.219 RESID 16 (L): HA 5.110 5.110 5.202 -0.092 RESID 16 (L): C 174.700 174.700 176.160 -1.460 RESID 16 (L): CA 53.076 53.076 52.905 0.171 RESID 16 (L): CB 44.892 44.892 40.988 3.904 RESID 16 (L): H 8.891 8.891 8.248 0.643 RESID 17 (G): N 108.067 108.067 111.042 -2.975 RESID 17 (G): C 170.350 170.350 171.745 -1.395 RESID 17 (G): CA 46.984 46.984 44.691 2.293 RESID 17 (G): H 7.227 7.227 8.969 -1.742 RESID 18 (H): N 111.200 111.200 116.414 -5.214 RESID 18 (H): HA 5.620 5.620 5.036 0.584 RESID 18 (H): C 172.400 172.400 172.531 -0.131 RESID 18 (H): CA 54.940 54.940 55.023 -0.083 RESID 18 (H): CB 34.160 34.160 32.333 1.827 RESID 18 (H): H 8.150 8.150 8.638 -0.488 RESID 19 (R): N 117.800 117.800 120.577 -2.777 RESID 19 (R): HA 5.100 5.100 5.239 -0.139 RESID 19 (R): C 175.800 175.800 174.429 1.371 RESID 19 (R): CA 53.500 53.500 53.998 -0.498 RESID 19 (R): CB 34.650 34.650 34.801 -0.151 RESID 19 (R): H 9.010 9.010 8.636 0.374 RESID 20 (A): N 120.390 120.390 123.292 -2.902 RESID 20 (A): HA 5.540 5.540 5.317 0.223 RESID 20 (A): C 175.800 175.800 174.977 0.823 RESID 20 (A): CA 51.590 51.590 51.028 0.562 RESID 20 (A): CB 23.750 23.750 22.839 0.911 RESID 20 (A): H 8.070 8.070 8.652 -0.582 RESID 21 (Q): N 121.790 121.790 121.677 0.113 RESID 21 (Q): HA 5.230 5.230 5.062 0.168 RESID 21 (Q): CA 54.330 54.330 53.643 0.687 RESID 21 (Q): CB 32.900 32.900 32.900 0.000 RESID 21 (Q): H 9.240 9.240 8.605 0.635 RESID 22 (V): HA 3.630 3.630 4.401 -0.771 RESID 22 (V): C 176.500 176.500 175.455 1.045 RESID 22 (V): CA 63.030 63.030 59.904 3.126 RESID 22 (V): CB 31.600 31.600 34.105 -2.505 RESID 23 (R): N 127.840 127.840 124.402 3.438 RESID 23 (R): HA 4.130 4.130 4.597 -0.467 RESID 23 (R): CA 56.200 56.200 55.069 1.131 RESID 23 (R): CB 32.150 32.150 31.068 1.082 RESID 23 (R): H 8.720 8.720 8.715 0.005 RESID 24 (K): HA 4.040 4.040 4.137 -0.097 RESID 24 (K): C 176.960 176.960 176.331 0.629 RESID 24 (K): CA 58.800 58.800 58.124 0.676 RESID 24 (K): CB 32.060 32.060 32.710 -0.650 RESID 25 (K): N 115.870 115.870 119.029 -3.159 RESID 25 (K): HA 4.830 4.830 4.734 0.096 RESID 25 (K): CA 52.960 52.960 53.394 -0.434 RESID 25 (K): CB 35.080 35.080 33.682 1.398 RESID 25 (K): H 7.720 7.720 7.671 0.049 RESID 26 (P): HA 4.830 4.830 4.505 0.325 RESID 26 (P): C 177.400 177.400 176.877 0.523 RESID 26 (P): CA 62.650 62.650 63.123 -0.473 RESID 26 (P): CB 32.390 32.390 32.265 0.125 RESID 27 (T): N 111.270 111.270 114.047 -2.777 RESID 27 (T): HA 4.530 4.530 4.321 0.209 RESID 27 (T): C 177.300 177.300 176.964 0.336 RESID 27 (T): CA 61.300 61.300 60.989 0.311 RESID 27 (T): CB 71.460 71.460 70.031 1.429 RESID 27 (T): H 8.380 8.380 8.278 0.102 RESID 28 (V): N 121.170 121.170 119.289 1.881 RESID 28 (V): HA 3.883 3.883 3.992 -0.109 RESID 28 (V): C 177.030 177.030 175.926 1.104 RESID 28 (V): CA 65.200 65.200 64.749 0.451 RESID 28 (V): CB 31.400 31.400 31.652 -0.252 RESID 28 (V): H 8.910 8.910 8.523 0.387 RESID 29 (E): N 116.800 116.800 120.769 -3.969 RESID 29 (E): HA 3.920 3.920 4.109 -0.189 RESID 29 (E): C 176.200 176.200 176.389 -0.189 RESID 29 (E): CA 57.250 57.250 55.416 1.834 RESID 29 (E): CB 28.170 28.170 28.515 -0.345 RESID 29 (E): H 7.990 7.990 7.974 0.016 RESID 30 (G): N 105.500 105.500 106.941 -1.441 RESID 30 (G): C 174.900 174.900 173.911 0.989 RESID 30 (G): CA 44.460 44.460 45.342 -0.881 RESID 30 (G): H 7.950 7.950 7.740 0.210 RESID 31 (F): N 119.300 119.300 118.944 0.356 RESID 31 (F): HA 4.760 4.760 4.894 -0.134 RESID 31 (F): C 176.400 176.400 176.222 0.178 RESID 31 (F): CA 55.900 55.900 54.398 1.502 RESID 31 (F): CB 35.500 35.500 39.364 -3.865 RESID 31 (F): H 7.520 7.520 7.619 -0.099 RESID 32 (T): N 112.300 112.300 116.660 -4.360 RESID 32 (T): HA 4.330 4.330 4.372 -0.042 RESID 32 (T): C 175.200 175.200 174.471 0.729 RESID 32 (T): CA 62.780 62.780 63.306 -0.526 RESID 32 (T): CB 70.350 70.350 69.580 0.770 RESID 32 (T): H 7.770 7.770 8.844 -1.074 RESID 33 (H): N 121.900 121.900 120.756 1.144 RESID 33 (H): HA 5.500 5.500 5.383 0.117 RESID 33 (H): C 173.880 173.880 173.705 0.175 RESID 33 (H): CA 56.780 56.780 55.999 0.781 RESID 33 (H): CB 35.640 35.640 32.916 2.724 RESID 33 (H): H 9.110 9.110 8.797 0.313 RESID 34 (D): N 120.300 120.300 122.246 -1.946 RESID 34 (D): HA 5.400 5.400 5.576 -0.176 RESID 34 (D): C 175.100 175.100 175.214 -0.114 RESID 34 (D): CA 53.310 53.310 53.723 -0.413 RESID 34 (D): CB 43.000 43.000 43.794 -0.794 RESID 34 (D): H 8.810 8.810 8.895 -0.085 RESID 35 (W): N 119.800 119.800 122.025 -2.225 RESID 35 (W): HA 5.730 5.730 5.535 0.195 RESID 35 (W): C 174.900 174.900 173.520 1.380 RESID 35 (W): CA 54.900 54.900 54.374 0.526 RESID 35 (W): CB 34.670 34.670 32.718 1.952 RESID 35 (W): H 9.250 9.250 8.802 0.448 RESID 36 (M): N 120.980 120.980 123.677 -2.697 RESID 36 (M): HA 5.750 5.750 5.865 -0.115 RESID 36 (M): C 173.700 173.700 174.768 -1.068 RESID 36 (M): CA 54.830 54.830 53.753 1.077 RESID 36 (M): CB 35.220 35.220 35.821 -0.601 RESID 36 (M): H 9.080 9.080 8.988 0.092 RESID 37 (V): N 126.220 126.220 122.397 3.823 RESID 37 (V): HA 5.310 5.310 5.082 0.228 RESID 37 (V): C 172.300 172.300 174.423 -2.123 RESID 37 (V): CA 58.540 58.540 59.648 -1.108 RESID 37 (V): CB 35.070 35.070 33.121 1.949 RESID 37 (V): H 9.080 9.080 8.929 0.151 RESID 38 (F): N 120.640 120.640 118.997 1.643 RESID 38 (F): HA 5.970 5.970 6.002 -0.032 RESID 38 (F): C 172.960 172.960 173.561 -0.601 RESID 38 (F): CA 56.130 56.130 55.349 0.781 RESID 38 (F): CB 43.000 43.000 42.560 0.440 RESID 38 (F): H 8.320 8.320 8.752 -0.432 RESID 39 (V): N 116.500 116.500 117.565 -1.065 RESID 39 (V): HA 5.010 5.010 5.816 -0.806 RESID 39 (V): C 174.700 174.700 174.866 -0.166 RESID 39 (V): CA 61.640 61.640 60.100 1.540 RESID 39 (V): CB 35.400 35.400 34.983 0.416 RESID 39 (V): H 8.580 8.580 8.962 -0.382 RESID 40 (R): N 124.100 124.100 123.296 0.804 RESID 40 (R): HA 5.080 5.080 4.825 0.255 RESID 40 (R): C 173.800 173.800 175.435 -1.635 RESID 40 (R): CA 54.300 54.300 53.336 0.964 RESID 40 (R): CB 33.580 33.580 34.132 -0.551 RESID 40 (R): H 9.880 9.880 8.843 1.037 RESID 41 (G): N 107.640 107.640 107.836 -0.196 RESID 41 (G): CA 43.970 43.970 42.752 1.218 RESID 41 (G): H 8.910 8.910 8.071 0.839 RESID 42 (P): HA 4.490 4.490 4.382 0.108 RESID 42 (P): C 177.300 177.300 176.099 1.201 RESID 42 (P): CA 62.440 62.440 63.436 -0.996 RESID 42 (P): CB 32.110 32.110 31.446 0.664 RESID 43 (E): N 121.050 121.050 121.915 -0.865 RESID 43 (E): HA 3.790 3.790 4.074 -0.284 RESID 43 (E): C 176.110 176.110 175.501 0.609 RESID 43 (E): CA 57.850 57.850 57.770 0.080 RESID 43 (E): CB 27.850 27.850 27.280 0.570 RESID 43 (E): H 9.060 9.060 9.010 0.050 RESID 44 (H): N 114.100 114.100 109.764 4.336 RESID 44 (H): HA 4.351 4.351 4.061 0.290 RESID 44 (H): C 175.170 175.170 174.468 0.702 RESID 44 (H): CA 57.650 57.650 57.339 0.311 RESID 44 (H): CB 28.370 28.370 28.821 -0.451 RESID 44 (H): H 8.420 8.420 8.267 0.153 RESID 45 (S): N 115.540 115.540 116.108 -0.568 RESID 45 (S): HA 4.560 4.560 4.302 0.258 RESID 45 (S): C 173.700 173.700 174.273 -0.573 RESID 45 (S): CA 58.710 58.710 59.644 -0.934 RESID 45 (S): CB 64.500 64.500 63.781 0.719 RESID 45 (S): H 7.870 7.870 7.534 0.336 RESID 46 (N): N 123.900 123.900 124.019 -0.119 RESID 46 (N): HA 5.120 5.120 4.671 0.449 RESID 46 (N): C 176.300 176.300 175.604 0.696 RESID 46 (N): CA 52.690 52.690 53.347 -0.657 RESID 46 (N): CB 38.730 38.730 39.510 -0.780 RESID 46 (N): H 9.480 9.480 8.882 0.598 RESID 47 (I): N 115.240 115.240 119.935 -4.695 RESID 47 (I): HA 3.940 3.940 4.054 -0.114 RESID 47 (I): C 176.000 176.000 176.665 -0.665 RESID 47 (I): CA 63.200 63.200 61.436 1.764 RESID 47 (I): CB 36.700 36.700 37.293 -0.593 RESID 47 (I): H 8.170 8.170 8.398 -0.228 RESID 48 (Q): N 123.200 123.200 120.730 2.470 RESID 48 (Q): HA 4.280 4.280 4.198 0.082 RESID 48 (Q): C 175.670 175.670 177.257 -1.587 RESID 48 (Q): CA 57.900 57.900 58.246 -0.346 RESID 48 (Q): CB 26.990 26.990 27.495 -0.505 RESID 48 (Q): H 8.850 8.850 8.287 0.563 RESID 49 (H): N 115.400 115.400 117.559 -2.159 RESID 49 (H): HA 4.570 4.570 4.421 0.149 RESID 49 (H): C 176.380 176.380 176.687 -0.307 RESID 49 (H): CA 58.750 58.750 59.096 -0.346 RESID 49 (H): CB 31.620 31.620 30.511 1.109 RESID 49 (H): H 7.400 7.400 7.858 -0.458 RESID 50 (F): N 109.800 109.800 112.408 -2.608 RESID 50 (F): HA 5.230 5.230 4.870 0.360 RESID 50 (F): C 173.800 173.800 174.585 -0.785 RESID 50 (F): CA 56.660 56.660 57.137 -0.477 RESID 50 (F): CB 41.000 41.000 40.242 0.758 RESID 50 (F): H 7.570 7.570 7.540 0.030 RESID 51 (V): N 127.810 127.810 121.297 6.513 RESID 51 (V): HA 4.370 4.370 4.629 -0.259 RESID 51 (V): C 174.500 174.500 175.301 -0.801 RESID 51 (V): CA 63.000 63.000 62.945 0.055 RESID 51 (V): CB 33.280 33.280 32.668 0.612 RESID 51 (V): H 7.810 7.810 8.155 -0.345 RESID 52 (E): N 130.700 130.700 128.861 1.839 RESID 52 (E): HA 3.980 3.980 4.620 -0.640 RESID 52 (E): C 175.400 175.400 175.360 0.040 RESID 52 (E): CA 58.000 58.000 56.994 1.006 RESID 52 (E): CB 31.580 31.580 32.683 -1.103 RESID 52 (E): H 9.380 9.380 9.067 0.313 RESID 53 (K): N 109.200 109.200 117.421 -8.221 RESID 53 (K): HA 4.800 4.800 4.994 -0.194 RESID 53 (K): C 172.300 172.300 174.284 -1.984 RESID 53 (K): CA 54.840 54.840 54.969 -0.129 RESID 53 (K): CB 34.250 34.250 36.056 -1.806 RESID 53 (K): H 7.190 7.190 7.448 -0.258 RESID 54 (V): N 120.380 120.380 122.031 -1.651 RESID 54 (V): HA 4.770 4.770 4.806 -0.036 RESID 54 (V): C 173.600 173.600 173.728 -0.128 RESID 54 (V): CA 61.040 61.040 60.207 0.833 RESID 54 (V): CB 34.700 34.700 36.089 -1.389 RESID 54 (V): H 8.450 8.450 8.506 -0.056 RESID 55 (V): N 126.920 126.920 121.695 5.225 RESID 55 (V): HA 4.700 4.700 5.228 -0.528 RESID 55 (V): C 173.800 173.800 173.448 0.352 RESID 55 (V): CA 60.870 60.870 59.466 1.404 RESID 55 (V): CB 34.100 34.100 35.722 -1.622 RESID 55 (V): H 9.260 9.260 8.487 0.773 RESID 56 (F): N 126.130 126.130 127.521 -1.391 RESID 56 (F): HA 4.722 4.722 4.873 -0.151 RESID 56 (F): C 174.000 174.000 174.939 -0.939 RESID 56 (F): CA 56.580 56.580 56.136 0.444 RESID 56 (F): CB 40.890 40.890 40.568 0.322 RESID 56 (F): H 9.290 9.290 8.779 0.511 RESID 57 (H): N 124.180 124.180 125.374 -1.194 RESID 57 (H): HA 4.800 4.800 4.849 -0.049 RESID 57 (H): C 174.700 174.700 175.069 -0.369 RESID 57 (H): CA 55.320 55.320 56.700 -1.380 RESID 57 (H): CB 30.100 30.100 27.958 2.142 RESID 57 (H): H 8.690 8.690 8.330 0.360 RESID 58 (L): N 122.050 122.050 123.799 -1.749 RESID 58 (L): HA 4.310 4.310 4.506 -0.196 RESID 58 (L): C 174.400 174.400 177.039 -2.639 RESID 58 (L): CA 55.410 55.410 54.564 0.846 RESID 58 (L): CB 41.160 41.160 42.664 -1.504 RESID 58 (L): H 9.050 9.050 8.601 0.449 RESID 59 (H): N 118.510 118.510 118.760 -0.250 RESID 59 (H): C 175.300 175.300 176.959 -1.659 RESID 59 (H): CA 59.110 59.110 56.145 2.965 RESID 59 (H): CB 30.930 30.930 31.461 -0.531 RESID 59 (H): H 5.160 5.160 8.104 -2.944 RESID 60 (E): N 122.190 122.190 124.231 -2.041 RESID 60 (E): HA 3.960 3.960 4.088 -0.128 RESID 60 (E): C 175.130 175.130 177.279 -2.149 RESID 60 (E): CA 59.010 59.010 58.977 0.033 RESID 60 (E): CB 28.820 28.820 28.683 0.137 RESID 60 (E): H 7.960 7.960 8.507 -0.547 RESID 61 (S): N 116.940 116.940 113.385 3.555 RESID 61 (S): HA 4.200 4.200 4.337 -0.137 RESID 61 (S): CA 60.010 60.010 60.044 -0.034 RESID 61 (S): CB 63.140 63.140 63.635 -0.495 RESID 61 (S): H 8.540 8.540 7.678 0.862 RESID 62 (F): N 123.700 123.700 123.138 0.562 RESID 62 (F): HA 4.590 4.590 4.751 -0.161 RESID 62 (F): CA 57.400 57.400 56.259 1.141 RESID 62 (F): CB 38.400 38.400 39.041 -0.641 RESID 62 (F): H 8.640 8.640 8.119 0.521 RESID 63 (P): HA 4.410 4.410 4.470 -0.060 RESID 63 (P): C 176.400 176.400 176.009 0.391 RESID 63 (P): CA 62.600 62.600 63.476 -0.876 RESID 63 (P): CB 31.860 31.860 31.905 -0.045 RESID 64 (R): N 116.840 116.840 121.002 -4.162 RESID 64 (R): HA 4.100 4.100 4.132 -0.032 RESID 64 (R): CA 55.610 55.610 55.904 -0.294 RESID 64 (R): CB 28.830 28.830 28.617 0.213 RESID 64 (R): H 8.890 8.890 8.539 0.351 RESID 65 (P): HA 3.990 3.990 4.324 -0.334 RESID 65 (P): C 175.800 175.800 177.172 -1.372 RESID 65 (P): CA 65.810 65.810 64.042 1.768 RESID 65 (P): CB 31.880 31.880 32.133 -0.253 RESID 66 (K): N 119.035 119.035 119.556 -0.521 RESID 66 (K): HA 4.610 4.610 4.487 0.123 RESID 66 (K): C 175.400 175.400 175.753 -0.353 RESID 66 (K): CA 55.453 55.453 55.562 -0.109 RESID 66 (K): CB 31.730 31.730 32.170 -0.440 RESID 66 (K): H 7.630 7.630 7.922 -0.292 RESID 67 (R): N 127.394 127.394 128.645 -1.251 RESID 67 (R): HA 4.740 4.740 4.600 0.140 RESID 67 (R): C 174.500 174.500 175.184 -0.684 RESID 67 (R): CA 52.800 52.800 52.699 0.101 RESID 67 (R): CB 29.714 29.714 29.257 0.457 RESID 67 (R): H 8.855 8.855 8.565 0.290 RESID 68 (V): N 124.388 124.388 121.923 2.465 RESID 68 (V): HA 4.580 4.580 5.102 -0.522 RESID 68 (V): C 176.850 176.850 175.950 0.900 RESID 68 (V): CA 62.073 62.073 60.796 1.277 RESID 68 (V): CB 33.604 33.604 32.496 1.108 RESID 68 (V): H 8.681 8.681 7.972 0.709 RESID 69 (C): N 127.080 127.080 127.770 -0.690 RESID 69 (C): HA 5.070 5.070 4.817 0.253 RESID 69 (C): CA 58.346 58.346 58.332 0.014 RESID 69 (C): CB 30.170 30.170 29.651 0.519 RESID 69 (C): H 9.455 9.455 9.217 0.238 RESID 70 (K): N 125.480 125.480 123.915 1.565 RESID 70 (K): HA 4.490 4.490 4.781 -0.291 RESID 70 (K): C 174.300 174.300 176.524 -2.224 RESID 70 (K): CA 57.360 57.360 57.209 0.152 RESID 70 (K): CB 33.170 33.170 33.532 -0.362 RESID 70 (K): H 9.050 9.050 8.558 0.492 RESID 71 (D): N 116.940 116.940 121.469 -4.529 RESID 71 (D): HA 5.100 5.100 4.734 0.366 RESID 71 (D): CA 51.080 51.080 53.012 -1.932 RESID 71 (D): CB 43.380 43.380 41.081 2.299 RESID 71 (D): H 7.620 7.620 8.067 -0.447 RESID 72 (P): HA 3.260 3.260 4.229 -0.969 RESID 72 (P): CA 60.650 60.650 62.717 -2.067 RESID 72 (P): CB 30.040 30.040 30.736 -0.696 RESID 73 (P): HA 4.100 4.100 3.958 0.142 RESID 73 (P): C 174.700 174.700 176.342 -1.642 RESID 73 (P): CA 61.690 61.690 63.821 -2.131 RESID 73 (P): CB 34.040 34.040 31.392 2.648 RESID 74 (Y): N 125.400 125.400 124.498 0.902 RESID 74 (Y): HA 4.850 4.850 4.387 0.463 RESID 74 (Y): C 172.900 172.900 175.347 -2.447 RESID 74 (Y): CA 55.670 55.670 58.983 -3.313 RESID 74 (Y): CB 35.400 35.400 36.621 -1.221 RESID 74 (Y): H 8.960 8.960 8.380 0.580 RESID 75 (K): N 121.400 121.400 119.776 1.624 RESID 75 (K): HA 5.590 5.590 5.584 0.006 RESID 75 (K): C 173.800 173.800 174.954 -1.154 RESID 75 (K): CA 54.650 54.650 54.188 0.462 RESID 75 (K): CB 35.890 35.890 37.197 -1.307 RESID 75 (K): H 7.670 7.670 7.958 -0.288 RESID 76 (V): N 119.800 119.800 122.232 -2.432 RESID 76 (V): HA 3.890 3.890 4.273 -0.383 RESID 76 (V): C 173.900 173.900 174.352 -0.452 RESID 76 (V): CA 61.730 61.730 60.425 1.305 RESID 76 (V): CB 35.540 35.540 35.255 0.285 RESID 76 (V): H 8.180 8.180 8.655 -0.475 RESID 77 (E): N 126.190 126.190 126.592 -0.402 RESID 77 (E): HA 4.950 4.950 5.057 -0.107 RESID 77 (E): C 174.700 174.700 175.253 -0.553 RESID 77 (E): CA 54.940 54.940 54.780 0.160 RESID 77 (E): CB 31.550 31.550 31.555 -0.005 RESID 77 (E): H 8.270 8.270 8.686 -0.416 RESID 78 (E): N 126.180 126.180 124.064 2.116 RESID 78 (E): HA 4.450 4.450 4.503 -0.053 RESID 78 (E): C 175.400 175.400 174.034 1.366 RESID 78 (E): CA 54.000 54.000 54.169 -0.169 RESID 78 (E): CB 37.100 37.100 33.997 3.103 RESID 78 (E): H 7.870 7.870 7.863 0.007 RESID 79 (S): N 112.109 112.109 116.106 -3.997 RESID 79 (S): HA 5.560 5.560 5.631 -0.071 RESID 79 (S): C 172.490 172.490 174.019 -1.529 RESID 79 (S): CA 57.754 57.754 57.223 0.531 RESID 79 (S): CB 65.861 65.861 65.567 0.294 RESID 79 (S): H 7.714 7.714 8.622 -0.908 RESID 80 (G): N 106.048 106.048 109.216 -3.168 RESID 80 (G): C 172.630 172.630 172.234 0.396 RESID 80 (G): CA 45.700 45.700 44.971 0.729 RESID 80 (G): H 8.828 8.828 8.895 -0.067 RESID 81 (Y): N 115.280 115.280 116.213 -0.933 RESID 81 (Y): HA 5.680 5.680 5.378 0.302 RESID 81 (Y): C 174.100 174.100 174.218 -0.118 RESID 81 (Y): CA 55.500 55.500 57.343 -1.843 RESID 81 (Y): CB 41.000 41.000 40.757 0.243 RESID 81 (Y): H 8.770 8.770 8.040 0.730 RESID 82 (A): N 122.350 122.350 122.835 -0.485 RESID 82 (A): HA 4.440 4.440 4.508 -0.068 RESID 82 (A): CA 51.040 51.040 51.207 -0.167 RESID 82 (A): CB 22.400 22.400 21.017 1.383 RESID 82 (A): H 7.160 7.160 7.002 0.158 RESID 83 (G): N 107.100 107.100 108.460 -1.360 RESID 83 (G): C 172.500 172.500 173.577 -1.077 RESID 83 (G): CA 44.610 44.610 44.593 0.017 RESID 83 (G): H 8.220 8.220 8.279 -0.059 RESID 84 (F): N 111.660 111.660 115.574 -3.914 RESID 84 (F): HA 4.690 4.690 4.649 0.041 RESID 84 (F): C 172.460 172.460 173.003 -0.543 RESID 84 (F): CA 56.500 56.500 55.755 0.745 RESID 84 (F): CB 38.580 38.580 39.702 -1.122 RESID 84 (F): H 7.700 7.700 8.198 -0.498 RESID 85 (I): N 117.810 117.810 121.263 -3.453 RESID 85 (I): HA 4.310 4.310 4.063 0.247 RESID 85 (I): CA 59.340 59.340 60.793 -1.453 RESID 85 (I): CB 35.260 35.260 36.852 -1.592 RESID 85 (I): H 8.340 8.340 8.284 0.056 RESID 86 (L): N 108.130 108.130 129.171 -21.041 RESID 86 (L): HA 4.980 4.980 4.941 0.039 RESID 86 (L): CA 53.200 53.200 50.866 2.334 RESID 86 (L): CB 45.300 45.300 44.923 0.377 RESID 86 (L): H 9.900 9.900 8.689 1.211 RESID 87 (P): HA 5.100 5.100 4.618 0.482 RESID 87 (P): C 175.340 175.340 175.864 -0.524 RESID 87 (P): CA 63.110 63.110 63.126 -0.016 RESID 87 (P): CB 31.560 31.560 31.267 0.293 RESID 88 (I): N 126.000 126.000 126.920 -0.920 RESID 88 (I): HA 4.790 4.790 4.537 0.253 RESID 88 (I): C 176.100 176.100 174.974 1.126 RESID 88 (I): CA 60.560 60.560 60.378 0.182 RESID 88 (I): CB 42.000 42.000 39.821 2.179 RESID 88 (I): H 9.380 9.380 8.845 0.535 RESID 89 (E): N 123.900 123.900 127.848 -3.948 RESID 89 (E): HA 5.200 5.200 5.176 0.024 RESID 89 (E): C 173.800 173.800 175.416 -1.616 RESID 89 (E): CA 53.970 53.970 54.376 -0.406 RESID 89 (E): CB 34.380 34.380 32.135 2.245 RESID 89 (E): H 9.320 9.320 8.568 0.752 RESID 90 (V): N 123.980 123.980 124.464 -0.484 RESID 90 (V): HA 4.160 4.160 3.910 0.250 RESID 90 (V): C 174.800 174.800 174.501 0.299 RESID 90 (V): CA 61.390 61.390 61.844 -0.454 RESID 90 (V): CB 32.490 32.490 32.757 -0.267 RESID 90 (V): H 8.630 8.630 8.204 0.426 RESID 91 (Y): N 124.230 124.230 126.440 -2.210 RESID 91 (Y): HA 4.660 4.660 4.891 -0.231 RESID 91 (Y): C 176.800 176.800 175.625 1.175 RESID 91 (Y): CA 56.700 56.700 57.107 -0.407 RESID 91 (Y): CB 40.240 40.240 39.633 0.607 RESID 91 (Y): H 8.640 8.640 9.125 -0.485 RESID 92 (F): N 121.200 121.200 122.095 -0.895 RESID 92 (F): HA 5.660 5.660 5.252 0.408 RESID 92 (F): CA 56.510 56.510 55.078 1.432 RESID 92 (F): CB 42.000 42.000 42.275 -0.275 RESID 92 (F): H 8.750 8.750 8.942 -0.192 RESID 93 (K): N 123.450 123.450 123.198 0.252 RESID 93 (K): HA 4.600 4.600 4.472 0.128 RESID 93 (K): C 174.200 174.200 175.596 -1.396 RESID 93 (K): CA 55.180 55.180 56.142 -0.962 RESID 93 (K): CB 31.680 31.680 31.493 0.187 RESID 93 (K): H 8.560 8.560 9.069 -0.509 RESID 94 (N): N 118.800 118.800 122.554 -3.754 RESID 94 (N): HA 4.440 4.440 4.922 -0.482 RESID 94 (N): CA 51.210 51.210 52.244 -1.034 RESID 94 (N): CB 39.800 39.800 41.904 -2.104 RESID 94 (N): H 7.820 7.820 8.099 -0.279 RESID 95 (K): HA 4.330 4.330 4.512 -0.182 RESID 95 (K): C 175.800 175.800 175.869 -0.069 RESID 95 (K): CA 56.210 56.210 56.372 -0.162 RESID 95 (K): CB 33.010 33.010 32.878 0.132 RESID 96 (E): N 118.330 118.330 121.052 -2.722 RESID 96 (E): HA 4.510 4.510 4.362 0.148 RESID 96 (E): C 173.200 173.200 176.189 -2.989 RESID 96 (E): CA 54.100 54.100 55.156 -1.056 RESID 96 (E): CB 31.470 31.470 29.967 1.503 RESID 96 (E): H 7.120 7.120 7.499 -0.379 RESID 97 (E): N 115.630 115.630 119.814 -4.184 RESID 97 (E): HA 4.430 4.430 4.084 0.346 RESID 97 (E): CA 54.860 54.860 56.420 -1.560 RESID 97 (E): CB 29.270 29.270 28.395 0.875 RESID 97 (E): H 8.060 8.060 8.290 -0.230 RESID 98 (P): HA 5.000 5.000 4.231 0.769 RESID 98 (P): C 175.900 175.900 176.880 -0.980 RESID 98 (P): CA 62.160 62.160 64.057 -1.897 RESID 98 (P): CB 34.000 34.000 31.900 2.100 RESID 99 (R): N 122.800 122.800 120.309 2.491 RESID 99 (R): HA 4.630 4.630 4.430 0.200 RESID 99 (R): C 175.800 175.800 175.597 0.203 RESID 99 (R): CA 56.200 56.200 55.787 0.413 RESID 99 (R): CB 30.410 30.410 30.367 0.043 RESID 99 (R): H 8.602 8.602 8.633 -0.031 RESID 100 (K): N 113.220 113.220 116.164 -2.944 RESID 100 (K): HA 4.940 4.940 4.888 0.052 RESID 100 (K): C 174.100 174.100 174.602 -0.502 RESID 100 (K): CA 53.391 53.391 54.008 -0.617 RESID 100 (K): CB 34.720 34.720 35.581 -0.861 RESID 100 (K): H 7.650 7.650 7.267 0.383 RESID 101 (V): N 116.230 116.230 117.407 -1.177 RESID 101 (V): HA 4.270 4.270 4.408 -0.138 RESID 101 (V): C 171.600 171.600 173.302 -1.702 RESID 101 (V): CA 60.260 60.260 59.205 1.055 RESID 101 (V): CB 35.180 35.180 35.579 -0.399 RESID 101 (V): H 8.120 8.120 8.279 -0.159 RESID 102 (R): N 124.980 124.980 123.997 0.983 RESID 102 (R): HA 5.160 5.160 4.879 0.281 RESID 102 (R): C 174.340 174.340 174.914 -0.574 RESID 102 (R): CA 53.750 53.750 54.785 -1.035 RESID 102 (R): CB 33.350 33.350 32.095 1.255 RESID 102 (R): H 7.930 7.930 8.044 -0.114 RESID 103 (F): N 124.590 124.590 125.924 -1.334 RESID 103 (F): HA 4.792 4.792 4.759 0.033 RESID 103 (F): C 174.280 174.280 174.578 -0.298 RESID 103 (F): CA 55.480 55.480 54.629 0.851 RESID 103 (F): CB 42.250 42.250 40.864 1.387 RESID 103 (F): H 9.390 9.390 9.171 0.219 RESID 104 (D): N 124.700 124.700 124.558 0.142 RESID 104 (D): HA 4.799 4.799 4.577 0.222 RESID 104 (D): C 174.500 174.500 174.777 -0.277 RESID 104 (D): CA 54.390 54.390 53.998 0.392 RESID 104 (D): CB 40.230 40.230 40.500 -0.270 RESID 104 (D): H 9.010 9.010 8.999 0.011 RESID 105 (Y): N 129.840 129.840 124.673 5.167 RESID 105 (Y): HA 4.070 4.070 4.672 -0.602 RESID 105 (Y): C 173.100 173.100 173.189 -0.089 RESID 105 (Y): CA 58.680 58.680 56.978 1.702 RESID 105 (Y): CB 41.850 41.850 42.395 -0.545 RESID 105 (Y): H 8.140 8.140 8.207 -0.067 RESID 106 (D): N 126.800 126.800 127.320 -0.520 RESID 106 (D): HA 4.220 4.220 4.396 -0.176 RESID 106 (D): C 172.900 172.900 174.225 -1.325 RESID 106 (D): CA 53.510 53.510 53.523 -0.013 RESID 106 (D): CB 39.500 39.500 41.650 -2.150 RESID 106 (D): H 7.730 7.730 8.244 -0.514 RESID 107 (L): N 132.150 132.150 128.289 3.861 RESID 107 (L): HA 2.840 2.840 3.496 -0.656 RESID 107 (L): C 172.100 172.100 174.644 -2.544 RESID 107 (L): CA 53.200 53.200 53.707 -0.507 RESID 107 (L): CB 39.240 39.240 40.765 -1.525 RESID 107 (L): H 7.770 7.770 7.661 0.109 RESID 108 (F): N 118.960 118.960 121.842 -2.882 RESID 108 (F): HA 4.690 4.690 4.912 -0.222 RESID 108 (F): C 174.300 174.300 173.676 0.624 RESID 108 (F): CA 54.690 54.690 55.551 -0.861 RESID 108 (F): CB 40.290 40.290 41.017 -0.727 RESID 108 (F): H 6.060 6.060 7.329 -1.269 RESID 109 (L): N 118.900 118.900 120.762 -1.862 RESID 109 (L): HA 4.400 4.400 4.733 -0.333 RESID 109 (L): CA 52.160 52.160 53.380 -1.220 RESID 109 (L): CB 43.080 43.080 45.475 -2.395 RESID 109 (L): H 8.388 8.388 8.242 0.146 RESID 111 (L): HA 4.440 4.440 4.336 0.104 RESID 111 (L): C 177.300 177.300 176.782 0.518 RESID 111 (L): CA 54.220 54.220 55.187 -0.967 RESID 111 (L): CB 43.870 43.870 42.403 1.467 RESID 112 (E): N 120.660 120.660 125.537 -4.877 RESID 112 (E): HA 4.170 4.170 3.949 0.221 RESID 112 (E): CA 58.460 58.460 58.239 0.221 RESID 112 (E): CB 29.190 29.190 29.819 -0.629 RESID 112 (E): H 8.780 8.780 8.788 -0.008 RESID 113 (G): C 173.900 173.900 173.715 0.185 RESID 113 (G): CA 44.950 44.950 44.942 0.008 RESID 114 (H): N 120.890 120.890 118.501 2.389 RESID 114 (H): HA 4.906 4.906 5.110 -0.204 RESID 114 (H): CA 54.770 54.770 53.199 1.571 RESID 114 (H): CB 30.590 30.590 29.884 0.706 RESID 114 (H): H 7.934 7.934 7.556 0.378 RESID 115 (P): HA 4.800 4.800 5.099 -0.299 RESID 115 (P): CA 62.090 62.090 61.118 0.972 RESID 115 (P): CB 30.680 30.680 31.876 -1.196 RESID 116 (P): HA 4.210 4.210 4.626 -0.416 RESID 116 (P): C 176.600 176.600 175.643 0.957 RESID 116 (P): CB 32.300 32.300 32.036 0.264 RESID 117 (V): N 127.480 127.480 125.677 1.803 RESID 117 (V): HA 3.790 3.790 4.191 -0.401 RESID 117 (V): CA 62.700 62.700 61.901 0.799 RESID 117 (V): CB 33.200 33.200 33.113 0.087 RESID 117 (V): H 8.890 8.890 7.871 1.019 RESID 118 (N): HA 4.990 4.990 5.136 -0.146 RESID 118 (N): C 172.700 172.700 173.733 -1.033 RESID 118 (N): CA 53.360 53.360 52.941 0.419 RESID 118 (N): CB 39.200 39.200 40.596 -1.396 RESID 119 (H): N 124.930 124.930 126.618 -1.688 RESID 119 (H): HA 4.820 4.820 5.090 -0.270 RESID 119 (H): C 173.500 173.500 173.002 0.498 RESID 119 (H): CA 56.970 56.970 55.202 1.768 RESID 119 (H): CB 34.270 34.270 33.682 0.588 RESID 119 (H): H 8.790 8.790 8.581 0.209 RESID 120 (L): N 128.280 128.280 124.583 3.697 RESID 120 (L): HA 4.950 4.950 4.639 0.311 RESID 120 (L): C 174.030 174.030 175.584 -1.554 RESID 120 (L): CA 54.000 54.000 53.605 0.395 RESID 120 (L): CB 46.600 46.600 45.036 1.564 RESID 120 (L): H 7.460 7.460 8.308 -0.848 RESID 121 (R): N 128.060 128.060 122.976 5.084 RESID 121 (R): HA 4.640 4.640 4.663 -0.023 RESID 121 (R): C 173.400 173.400 173.911 -0.511 RESID 121 (R): CA 54.360 54.360 54.992 -0.632 RESID 121 (R): CB 34.260 34.260 34.414 -0.154 RESID 121 (R): H 9.860 9.860 8.637 1.223 RESID 122 (C): N 125.290 125.290 123.390 1.900 RESID 122 (C): HA 5.020 5.020 5.352 -0.332 RESID 122 (C): C 174.600 174.600 174.126 0.474 RESID 122 (C): CA 58.290 58.290 57.062 1.228 RESID 122 (C): CB 28.030 28.030 29.488 -1.458 RESID 122 (C): H 8.835 8.835 8.632 0.203 RESID 123 (E): N 125.920 125.920 124.557 1.363 RESID 123 (E): HA 4.680 4.680 4.539 0.141 RESID 123 (E): C 174.500 174.500 174.792 -0.292 RESID 123 (E): CA 54.420 54.420 54.628 -0.208 RESID 123 (E): CB 32.583 32.583 32.657 -0.074 RESID 123 (E): H 8.970 8.970 8.991 -0.021 RESID 124 (K): N 121.837 121.837 124.634 -2.797 RESID 124 (K): HA 4.960 4.960 4.993 -0.033 RESID 124 (K): C 175.700 175.700 176.012 -0.312 RESID 124 (K): CA 55.357 55.357 55.320 0.037 RESID 124 (K): CB 34.189 34.189 33.922 0.267 RESID 124 (K): H 8.652 8.652 8.498 0.154 RESID 125 (L): N 127.000 127.000 129.384 -2.384 RESID 125 (L): HA 4.650 4.650 4.516 0.134 RESID 125 (L): C 175.110 175.110 175.311 -0.201 RESID 125 (L): CA 53.854 53.854 53.904 -0.049 RESID 125 (L): CB 44.267 44.267 42.944 1.323 RESID 125 (L): H 9.175 9.175 9.180 -0.005 RESID 126 (T): N 117.779 117.779 120.850 -3.071 RESID 126 (T): HA 4.650 4.650 4.551 0.099 RESID 126 (T): C 173.200 173.200 173.574 -0.374 RESID 126 (T): CA 62.036 62.036 62.205 -0.168 RESID 126 (T): CB 70.284 70.284 69.306 0.977 RESID 126 (T): H 8.331 8.331 8.425 -0.094 RESID 127 (F): N 126.576 126.576 127.506 -0.930 RESID 127 (F): HA 4.590 4.590 4.725 -0.135 RESID 127 (F): C 174.860 174.860 174.331 0.529 RESID 127 (F): CA 56.864 56.864 55.482 1.382 RESID 127 (F): CB 39.000 39.000 39.800 -0.800 RESID 127 (F): H 9.051 9.051 9.147 -0.096 RESID 128 (N): N 123.040 123.040 122.003 1.037 RESID 128 (N): HA 4.620 4.620 4.625 -0.005 RESID 128 (N): CA 54.480 54.480 53.571 0.909 RESID 128 (N): CB 39.460 39.460 39.114 0.346 RESID 128 (N): H 8.880 8.880 8.795 0.085 RESID 129 (N): HA 4.760 4.760 4.650 0.110 RESID 129 (N): CA 52.900 52.900 53.237 -0.337 RESID 129 (N): CB 38.730 38.730 38.351 0.379 RESID 130 (P): HA 4.790 4.790 4.532 0.258 RESID 130 (P): C 177.470 177.470 176.200 1.270 RESID 130 (P): CA 62.574 62.574 62.511 0.063 RESID 130 (P): CB 32.310 32.310 32.580 -0.270 RESID 131 (T): N 113.400 113.400 112.063 1.337 RESID 131 (T): HA 4.300 4.300 4.301 -0.001 RESID 131 (T): C 175.200 175.200 176.104 -0.904 RESID 131 (T): CA 62.200 62.200 61.956 0.244 RESID 131 (T): CB 70.600 70.600 70.355 0.245 RESID 131 (T): H 8.950 8.950 8.061 0.889 RESID 132 (E): N 122.199 122.199 125.540 -3.341 RESID 132 (E): HA 4.010 4.010 3.915 0.095 RESID 132 (E): C 178.700 178.700 178.058 0.642 RESID 132 (E): CA 60.294 60.294 60.584 -0.290 RESID 132 (E): CB 29.161 29.161 29.611 -0.451 RESID 132 (E): H 8.932 8.932 9.143 -0.211 RESID 133 (D): N 116.324 116.324 118.008 -1.684 RESID 133 (D): HA 4.330 4.330 4.408 -0.078 RESID 133 (D): C 177.800 177.800 178.286 -0.486 RESID 133 (D): CA 57.360 57.360 56.691 0.668 RESID 133 (D): CB 41.823 41.823 39.830 1.993 RESID 133 (D): H 8.490 8.490 8.745 -0.255 RESID 134 (F): N 119.914 119.914 122.517 -2.603 RESID 134 (F): HA 4.610 4.610 4.193 0.417 RESID 134 (F): C 177.300 177.300 176.985 0.315 RESID 134 (F): CA 59.538 59.538 60.450 -0.913 RESID 134 (F): CB 39.200 39.200 39.359 -0.159 RESID 134 (F): H 7.787 7.787 7.592 0.195 RESID 135 (R): N 119.794 119.794 120.576 -0.782 RESID 135 (R): HA 3.350 3.350 3.750 -0.400 RESID 135 (R): C 177.370 177.370 178.084 -0.714 RESID 135 (R): CA 60.376 60.376 60.055 0.321 RESID 135 (R): CB 30.396 30.396 30.045 0.351 RESID 135 (R): H 9.087 9.087 8.477 0.610 RESID 136 (R): N 114.554 114.554 118.686 -4.132 RESID 136 (R): HA 3.820 3.820 3.962 -0.142 RESID 136 (R): C 178.950 178.950 178.546 0.404 RESID 136 (R): CA 59.300 59.300 59.582 -0.282 RESID 136 (R): CB 30.217 30.217 29.987 0.230 RESID 136 (R): H 7.747 7.747 8.442 -0.695 RESID 137 (K): N 118.298 118.298 118.750 -0.452 RESID 137 (K): HA 3.900 3.900 4.048 -0.148 RESID 137 (K): C 177.980 177.980 178.884 -0.904 RESID 137 (K): CA 60.395 60.395 59.331 1.063 RESID 137 (K): CB 32.447 32.447 32.284 0.163 RESID 137 (K): H 7.154 7.154 7.377 -0.223 RESID 138 (L): N 117.159 117.159 119.111 -1.952 RESID 138 (L): HA 3.420 3.420 3.779 -0.359 RESID 138 (L): C 179.100 179.100 178.516 0.584 RESID 138 (L): CA 57.231 57.231 57.190 0.041 RESID 138 (L): CB 42.328 42.328 41.559 0.769 RESID 138 (L): H 7.709 7.709 7.769 -0.060 RESID 139 (L): N 115.158 115.158 116.640 -1.482 RESID 139 (L): HA 4.150 4.150 4.115 0.035 RESID 139 (L): C 177.600 177.600 178.610 -1.010 RESID 139 (L): CA 55.529 55.529 56.683 -1.154 RESID 139 (L): CB 41.744 41.744 42.036 -0.292 RESID 139 (L): H 7.507 7.507 8.078 -0.571 RESID 140 (K): N 120.256 120.256 119.404 0.852 RESID 140 (K): HA 4.110 4.110 4.056 0.054 RESID 140 (K): C 175.800 175.800 177.357 -1.557 RESID 140 (K): CA 57.052 57.052 57.189 -0.137 RESID 140 (K): CB 32.646 32.646 32.765 -0.119 RESID 140 (K): H 7.304 7.304 7.653 -0.349 N HA C CA CB H RESID 5 (A): 4.626 -0.048 ----- 0.488 0.428 0.317 RESID 6 (S): ----- -0.026 ----- 1.181 0.834 ----- RESID 7 (S): ----- -0.276 ----- 0.262 0.587 ----- RESID 8 (C): ----- 0.082 -0.195 0.776 2.238 ----- RESID 9 (A): -4.000 -0.378 0.941 1.380 -0.186 -0.499 RESID 10 (V): -1.989 -0.025 -0.955 0.542 1.221 -0.327 RESID 11 (Q): 1.456 0.233 -0.063 -0.194 1.388 0.200 RESID 12 (V): 0.999 0.260 -0.790 0.159 2.005 0.148 RESID 13 (K): 0.758 -0.168 -0.376 0.109 0.273 -0.130 RESID 14 (L): -4.122 -0.322 -0.380 0.135 1.129 -0.334 RESID 15 (E): -2.627 -0.258 -1.076 1.047 -0.480 0.041 RESID 16 (L): -3.219 -0.092 -1.460 0.171 3.904 0.643 RESID 17 (G): -2.975 ----- -1.395 2.293 ----- -1.742 RESID 18 (H): -5.214 0.584 -0.131 -0.083 1.827 -0.488 RESID 19 (R): -2.777 -0.139 1.371 -0.498 -0.151 0.374 RESID 20 (A): -2.902 0.223 0.823 0.562 0.911 -0.582 RESID 21 (Q): 0.113 0.168 ----- 0.687 0.000 0.635 RESID 22 (V): ----- -0.771 1.045 3.126 -2.505 ----- RESID 23 (R): 3.438 -0.467 ----- 1.131 1.082 0.005 RESID 24 (K): ----- -0.097 0.629 0.676 -0.650 ----- RESID 25 (K): -3.159 0.096 ----- -0.434 1.398 0.049 RESID 26 (P): ----- 0.325 0.523 -0.473 0.125 ----- RESID 27 (T): -2.777 0.209 0.336 0.311 1.429 0.102 RESID 28 (V): 1.881 -0.109 1.104 0.451 -0.252 0.387 RESID 29 (E): -3.969 -0.189 -0.189 1.834 -0.345 0.016 RESID 30 (G): -1.441 ----- 0.989 -0.881 ----- 0.210 RESID 31 (F): 0.356 -0.134 0.178 1.502 -3.865 -0.099 RESID 32 (T): -4.360 -0.042 0.729 -0.526 0.770 -1.074 RESID 33 (H): 1.144 0.117 0.175 0.781 2.724 0.313 RESID 34 (D): -1.946 -0.176 -0.114 -0.413 -0.794 -0.085 RESID 35 (W): -2.225 0.195 1.380 0.526 1.952 0.448 RESID 36 (M): -2.697 -0.115 -1.068 1.077 -0.601 0.092 RESID 37 (V): 3.823 0.228 -2.123 -1.108 1.949 0.151 RESID 38 (F): 1.643 -0.032 -0.601 0.781 0.440 -0.432 RESID 39 (V): -1.065 -0.806 -0.166 1.540 0.416 -0.382 RESID 40 (R): 0.804 0.255 -1.635 0.964 -0.551 1.037 RESID 41 (G): -0.196 ----- ----- 1.218 ----- 0.839 RESID 42 (P): ----- 0.108 1.201 -0.996 0.664 ----- RESID 43 (E): -0.865 -0.284 0.609 0.080 0.570 0.050 RESID 44 (H): 4.336 0.290 0.702 0.311 -0.451 0.153 RESID 45 (S): -0.568 0.258 -0.573 -0.934 0.719 0.336 RESID 46 (N): -0.119 0.449 0.696 -0.657 -0.780 0.598 RESID 47 (I): -4.695 -0.114 -0.665 1.764 -0.593 -0.228 RESID 48 (Q): 2.470 0.082 -1.587 -0.346 -0.505 0.563 RESID 49 (H): -2.159 0.149 -0.307 -0.346 1.109 -0.458 RESID 50 (F): -2.608 0.360 -0.785 -0.477 0.758 0.030 RESID 51 (V): 6.513 -0.259 -0.801 0.055 0.612 -0.345 RESID 52 (E): 1.839 -0.640 0.040 1.006 -1.103 0.313 RESID 53 (K): -8.221 -0.194 -1.984 -0.129 -1.806 -0.258 RESID 54 (V): -1.651 -0.036 -0.128 0.833 -1.389 -0.056 RESID 55 (V): 5.225 -0.528 0.352 1.404 -1.622 0.773 RESID 56 (F): -1.391 -0.151 -0.939 0.444 0.322 0.511 RESID 57 (H): -1.194 -0.049 -0.369 -1.380 2.142 0.360 RESID 58 (L): -1.749 -0.196 -2.639 0.846 -1.504 0.449 RESID 59 (H): -0.250 ----- -1.659 2.965 -0.531 -2.944 RESID 60 (E): -2.041 -0.128 -2.149 0.033 0.137 -0.547 RESID 61 (S): 3.555 -0.137 ----- -0.034 -0.495 0.862 RESID 62 (F): 0.562 -0.161 ----- 1.141 -0.641 0.521 RESID 63 (P): ----- -0.060 0.391 -0.876 -0.045 ----- RESID 64 (R): -4.162 -0.032 ----- -0.294 0.213 0.351 RESID 65 (P): ----- -0.334 -1.372 1.768 -0.253 ----- RESID 66 (K): -0.521 0.123 -0.353 -0.109 -0.440 -0.292 RESID 67 (R): -1.251 0.140 -0.684 0.101 0.457 0.290 RESID 68 (V): 2.465 -0.522 0.900 1.277 1.108 0.709 RESID 69 (C): -0.690 0.253 ----- 0.014 0.519 0.238 RESID 70 (K): 1.565 -0.291 -2.224 0.152 -0.362 0.492 RESID 71 (D): -4.529 0.366 ----- -1.932 2.299 -0.447 RESID 72 (P): ----- -0.969 ----- -2.067 -0.696 ----- RESID 73 (P): ----- 0.142 -1.642 -2.131 2.648 ----- RESID 74 (Y): 0.902 0.463 -2.447 -3.313 -1.221 0.580 RESID 75 (K): 1.624 0.006 -1.154 0.462 -1.307 -0.288 RESID 76 (V): -2.432 -0.383 -0.452 1.305 0.285 -0.475 RESID 77 (E): -0.402 -0.107 -0.553 0.160 -0.005 -0.416 RESID 78 (E): 2.116 -0.053 1.366 -0.169 3.103 0.007 RESID 79 (S): -3.997 -0.071 -1.529 0.531 0.294 -0.908 RESID 80 (G): -3.168 ----- 0.396 0.729 ----- -0.067 RESID 81 (Y): -0.933 0.302 -0.118 -1.843 0.243 0.730 RESID 82 (A): -0.485 -0.068 ----- -0.167 1.383 0.158 RESID 83 (G): -1.360 ----- -1.077 0.017 ----- -0.059 RESID 84 (F): -3.914 0.041 -0.543 0.745 -1.122 -0.498 RESID 85 (I): -3.453 0.247 ----- -1.453 -1.592 0.056 RESID 86 (L): -21.041 0.039 ----- 2.334 0.377 1.211 RESID 87 (P): ----- 0.482 -0.524 -0.016 0.293 ----- RESID 88 (I): -0.920 0.253 1.126 0.182 2.179 0.535 RESID 89 (E): -3.948 0.024 -1.616 -0.406 2.245 0.752 RESID 90 (V): -0.484 0.250 0.299 -0.454 -0.267 0.426 RESID 91 (Y): -2.210 -0.231 1.175 -0.407 0.607 -0.485 RESID 92 (F): -0.895 0.408 ----- 1.432 -0.275 -0.192 RESID 93 (K): 0.252 0.128 -1.396 -0.962 0.187 -0.509 RESID 94 (N): -3.754 -0.482 ----- -1.034 -2.104 -0.279 RESID 95 (K): ----- -0.182 -0.069 -0.162 0.132 ----- RESID 96 (E): -2.722 0.148 -2.989 -1.056 1.503 -0.379 RESID 97 (E): -4.184 0.346 ----- -1.560 0.875 -0.230 RESID 98 (P): ----- 0.769 -0.980 -1.897 2.100 ----- RESID 99 (R): 2.491 0.200 0.203 0.413 0.043 -0.031 RESID 100 (K): -2.944 0.052 -0.502 -0.617 -0.861 0.383 RESID 101 (V): -1.177 -0.138 -1.702 1.055 -0.399 -0.159 RESID 102 (R): 0.983 0.281 -0.574 -1.035 1.255 -0.114 RESID 103 (F): -1.334 0.033 -0.298 0.851 1.387 0.219 RESID 104 (D): 0.142 0.222 -0.277 0.392 -0.270 0.011 RESID 105 (Y): 5.167 -0.602 -0.089 1.702 -0.545 -0.067 RESID 106 (D): -0.520 -0.176 -1.325 -0.013 -2.150 -0.514 RESID 107 (L): 3.861 -0.656 -2.544 -0.507 -1.525 0.109 RESID 108 (F): -2.882 -0.222 0.624 -0.861 -0.727 -1.269 RESID 109 (L): -1.862 -0.333 ----- -1.220 -2.395 0.146 RESID 111 (L): ----- 0.104 0.518 -0.967 1.467 ----- RESID 112 (E): -4.877 0.221 ----- 0.221 -0.629 -0.008 RESID 113 (G): ----- ----- 0.185 0.008 ----- ----- RESID 114 (H): 2.389 -0.204 ----- 1.571 0.706 0.378 RESID 115 (P): ----- -0.299 ----- 0.972 -1.196 ----- RESID 116 (P): ----- -0.416 0.957 ----- 0.264 ----- RESID 117 (V): 1.803 -0.401 ----- 0.799 0.087 1.019 RESID 118 (N): ----- -0.146 -1.033 0.419 -1.396 ----- RESID 119 (H): -1.688 -0.270 0.498 1.768 0.588 0.209 RESID 120 (L): 3.697 0.311 -1.554 0.395 1.564 -0.848 RESID 121 (R): 5.084 -0.023 -0.511 -0.632 -0.154 1.223 RESID 122 (C): 1.900 -0.332 0.474 1.228 -1.458 0.203 RESID 123 (E): 1.363 0.141 -0.292 -0.208 -0.074 -0.021 RESID 124 (K): -2.797 -0.033 -0.312 0.037 0.267 0.154 RESID 125 (L): -2.384 0.134 -0.201 -0.049 1.323 -0.005 RESID 126 (T): -3.071 0.099 -0.374 -0.168 0.977 -0.094 RESID 127 (F): -0.930 -0.135 0.529 1.382 -0.800 -0.096 RESID 128 (N): 1.037 -0.005 ----- 0.909 0.346 0.085 RESID 129 (N): ----- 0.110 ----- -0.337 0.379 ----- RESID 130 (P): ----- 0.258 1.270 0.063 -0.270 ----- RESID 131 (T): 1.337 -0.001 -0.904 0.244 0.245 0.889 RESID 132 (E): -3.341 0.095 0.642 -0.290 -0.451 -0.211 RESID 133 (D): -1.684 -0.078 -0.486 0.668 1.993 -0.255 RESID 134 (F): -2.603 0.417 0.315 -0.913 -0.159 0.195 RESID 135 (R): -0.782 -0.400 -0.714 0.321 0.351 0.610 RESID 136 (R): -4.132 -0.142 0.404 -0.282 0.230 -0.695 RESID 137 (K): -0.452 -0.148 -0.904 1.063 0.163 -0.223 RESID 138 (L): -1.952 -0.359 0.584 0.041 0.769 -0.060 RESID 139 (L): -1.482 0.035 -1.010 -1.154 -0.292 -0.571 RESID 140 (K): 0.852 0.054 -1.557 -0.137 -0.119 -0.349 DATA CS_STAT_INFO N RMS: 3.393 ppm Count: 114 Average Difference: 0.956 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 140 Average Difference: 0.047 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 110 Average Difference: 0.363 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 135 Average Difference: -0.158 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 130 Average Difference: -0.205 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 114 Average Difference: -0.016 +/- 0.569 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.169 -0.369 RESID 4 (M): CA 55.350 55.350 54.971 0.378 RESID 4 (M): CB 32.880 32.880 32.544 0.336 RESID 5 (A): N 125.230 125.230 121.910 3.320 RESID 5 (A): HA 4.350 4.350 4.185 0.165 RESID 5 (A): CA 52.430 52.430 53.906 -1.476 RESID 5 (A): CB 19.370 19.370 18.719 0.651 RESID 5 (A): H 8.320 8.320 8.442 -0.122 RESID 6 (S): HA 4.490 4.490 4.547 -0.057 RESID 6 (S): CA 58.200 58.200 57.288 0.912 RESID 6 (S): CB 63.700 63.700 62.240 1.460 RESID 7 (S): HA 4.530 4.530 5.253 -0.723 RESID 7 (S): CA 58.200 58.200 58.578 -0.378 RESID 7 (S): CB 63.700 63.700 63.795 -0.095 RESID 8 (C): HA 4.610 4.610 4.691 -0.081 RESID 8 (C): C 173.500 173.500 172.463 1.037 RESID 8 (C): CA 58.340 58.340 58.410 -0.070 RESID 8 (C): CB 28.490 28.490 30.570 -2.080 RESID 9 (A): N 124.700 124.700 130.374 -5.674 RESID 9 (A): HA 4.790 4.790 5.177 -0.387 RESID 9 (A): C 177.400 177.400 176.134 1.266 RESID 9 (A): CA 52.070 52.070 50.683 1.387 RESID 9 (A): CB 20.629 20.629 20.340 0.289 RESID 9 (A): H 7.960 7.960 8.104 -0.144 RESID 10 (V): N 120.124 120.124 123.643 -3.519 RESID 10 (V): HA 4.290 4.290 4.364 -0.074 RESID 10 (V): C 173.900 173.900 174.878 -0.978 RESID 10 (V): CA 61.550 61.550 61.197 0.353 RESID 10 (V): CB 34.900 34.900 33.596 1.304 RESID 10 (V): H 8.424 8.424 8.409 0.015 RESID 11 (Q): N 125.818 125.818 124.015 1.803 RESID 11 (Q): HA 5.560 5.560 5.388 0.172 RESID 11 (Q): C 175.400 175.400 175.322 0.078 RESID 11 (Q): CA 54.123 54.123 54.399 -0.276 RESID 11 (Q): CB 32.029 32.029 31.493 0.536 RESID 11 (Q): H 8.636 8.636 8.408 0.228 RESID 12 (V): N 119.106 119.106 117.848 1.258 RESID 12 (V): HA 4.630 4.630 4.422 0.208 RESID 12 (V): C 173.800 173.800 174.510 -0.710 RESID 12 (V): CA 59.800 59.800 59.519 0.281 RESID 12 (V): CB 35.711 35.711 34.186 1.525 RESID 12 (V): H 8.827 8.827 8.729 0.098 RESID 13 (K): N 121.700 121.700 121.699 0.001 RESID 13 (K): HA 5.200 5.200 5.238 -0.038 RESID 13 (K): C 175.030 175.030 175.399 -0.369 RESID 13 (K): CA 55.430 55.430 55.047 0.383 RESID 13 (K): CB 35.920 35.920 35.295 0.625 RESID 13 (K): H 8.234 8.234 8.456 -0.222 RESID 14 (L): N 119.100 119.100 123.679 -4.579 RESID 14 (L): HA 4.950 4.950 5.240 -0.290 RESID 14 (L): C 175.110 175.110 175.494 -0.384 RESID 14 (L): CA 53.357 53.357 53.327 0.030 RESID 14 (L): CB 46.921 46.921 45.733 1.188 RESID 14 (L): H 8.840 8.840 8.370 0.470 RESID 15 (E): N 120.978 120.978 123.381 -2.403 RESID 15 (E): HA 4.990 4.990 5.344 -0.354 RESID 15 (E): C 173.800 173.800 174.855 -1.055 RESID 15 (E): CA 55.428 55.428 54.262 1.166 RESID 15 (E): CB 31.826 31.826 32.815 -0.989 RESID 15 (E): H 9.181 9.181 9.264 -0.083 RESID 16 (L): N 124.438 124.438 127.129 -2.691 RESID 16 (L): HA 5.110 5.110 5.191 -0.081 RESID 16 (L): C 174.700 174.700 176.017 -1.317 RESID 16 (L): CA 53.076 53.076 52.886 0.190 RESID 16 (L): CB 44.892 44.892 41.184 3.708 RESID 16 (L): H 8.891 8.891 8.190 0.701 RESID 17 (G): N 108.067 108.067 111.098 -3.031 RESID 17 (G): C 170.350 170.350 171.674 -1.324 RESID 17 (G): CA 46.984 46.984 44.441 2.543 RESID 17 (G): H 7.227 7.227 8.924 -1.697 RESID 18 (H): N 111.200 111.200 116.804 -5.604 RESID 18 (H): HA 5.620 5.620 5.154 0.466 RESID 18 (H): C 172.400 172.400 172.617 -0.217 RESID 18 (H): CA 54.940 54.940 54.879 0.061 RESID 18 (H): CB 34.160 34.160 32.506 1.654 RESID 18 (H): H 8.150 8.150 8.621 -0.471 RESID 19 (R): N 117.800 117.800 120.812 -3.012 RESID 19 (R): HA 5.100 5.100 5.347 -0.247 RESID 19 (R): C 175.800 175.800 174.510 1.290 RESID 19 (R): CA 53.500 53.500 54.158 -0.658 RESID 19 (R): CB 34.650 34.650 34.453 0.197 RESID 19 (R): H 9.010 9.010 8.627 0.383 RESID 20 (A): N 120.390 120.390 124.898 -4.508 RESID 20 (A): HA 5.540 5.540 5.373 0.167 RESID 20 (A): C 175.800 175.800 175.105 0.695 RESID 20 (A): CA 51.590 51.590 50.836 0.754 RESID 20 (A): CB 23.750 23.750 22.753 0.997 RESID 20 (A): H 8.070 8.070 8.800 -0.730 RESID 21 (Q): N 121.790 121.790 121.944 -0.154 RESID 21 (Q): HA 5.230 5.230 5.010 0.220 RESID 21 (Q): CA 54.330 54.330 53.739 0.591 RESID 21 (Q): CB 32.900 32.900 32.864 0.036 RESID 21 (Q): H 9.240 9.240 8.461 0.779 RESID 22 (V): HA 3.630 3.630 4.208 -0.578 RESID 22 (V): C 176.500 176.500 175.433 1.067 RESID 22 (V): CA 63.030 63.030 60.039 2.991 RESID 22 (V): CB 31.600 31.600 34.008 -2.409 RESID 23 (R): N 127.840 127.840 125.305 2.535 RESID 23 (R): HA 4.130 4.130 4.565 -0.435 RESID 23 (R): CA 56.200 56.200 55.104 1.096 RESID 23 (R): CB 32.150 32.150 31.017 1.133 RESID 23 (R): H 8.720 8.720 8.831 -0.111 RESID 24 (K): HA 4.040 4.040 4.137 -0.097 RESID 24 (K): C 176.960 176.960 176.322 0.638 RESID 24 (K): CA 58.800 58.800 57.910 0.890 RESID 24 (K): CB 32.060 32.060 32.675 -0.615 RESID 25 (K): N 115.870 115.870 119.003 -3.133 RESID 25 (K): HA 4.830 4.830 4.700 0.130 RESID 25 (K): CA 52.960 52.960 53.561 -0.601 RESID 25 (K): CB 35.080 35.080 33.711 1.369 RESID 25 (K): H 7.720 7.720 7.590 0.130 RESID 26 (P): HA 4.830 4.830 4.528 0.302 RESID 26 (P): C 177.400 177.400 176.913 0.487 RESID 26 (P): CA 62.650 62.650 63.151 -0.501 RESID 26 (P): CB 32.390 32.390 32.217 0.173 RESID 27 (T): N 111.270 111.270 115.159 -3.889 RESID 27 (T): HA 4.530 4.530 4.234 0.296 RESID 27 (T): C 177.300 177.300 177.018 0.282 RESID 27 (T): CA 61.300 61.300 61.485 -0.185 RESID 27 (T): CB 71.460 71.460 69.873 1.587 RESID 27 (T): H 8.380 8.380 8.277 0.103 RESID 28 (V): N 121.170 121.170 118.480 2.690 RESID 28 (V): HA 3.883 3.883 3.956 -0.073 RESID 28 (V): C 177.030 177.030 176.115 0.915 RESID 28 (V): CA 65.200 65.200 64.663 0.537 RESID 28 (V): CB 31.400 31.400 31.483 -0.083 RESID 28 (V): H 8.910 8.910 8.458 0.452 RESID 29 (E): N 116.800 116.800 120.521 -3.721 RESID 29 (E): HA 3.920 3.920 4.047 -0.127 RESID 29 (E): C 176.200 176.200 176.621 -0.421 RESID 29 (E): CA 57.250 57.250 55.564 1.686 RESID 29 (E): CB 28.170 28.170 28.182 -0.012 RESID 29 (E): H 7.990 7.990 7.991 -0.001 RESID 30 (G): N 105.500 105.500 107.697 -2.197 RESID 30 (G): C 174.900 174.900 173.855 1.045 RESID 30 (G): CA 44.460 44.460 45.295 -0.835 RESID 30 (G): H 7.950 7.950 7.545 0.405 RESID 31 (F): N 119.300 119.300 118.723 0.577 RESID 31 (F): HA 4.760 4.760 4.892 -0.132 RESID 31 (F): C 176.400 176.400 176.233 0.167 RESID 31 (F): CA 55.900 55.900 54.634 1.266 RESID 31 (F): CB 35.500 35.500 39.762 -4.262 RESID 31 (F): H 7.520 7.520 7.464 0.056 RESID 32 (T): N 112.300 112.300 116.389 -4.089 RESID 32 (T): HA 4.330 4.330 4.364 -0.034 RESID 32 (T): C 175.200 175.200 174.463 0.737 RESID 32 (T): CA 62.780 62.780 63.276 -0.496 RESID 32 (T): CB 70.350 70.350 69.622 0.728 RESID 32 (T): H 7.770 7.770 8.873 -1.103 RESID 33 (H): N 121.900 121.900 120.960 0.940 RESID 33 (H): HA 5.500 5.500 5.381 0.119 RESID 33 (H): C 173.880 173.880 173.742 0.138 RESID 33 (H): CA 56.780 56.780 56.147 0.633 RESID 33 (H): CB 35.640 35.640 33.179 2.461 RESID 33 (H): H 9.110 9.110 8.823 0.287 RESID 34 (D): N 120.300 120.300 122.506 -2.206 RESID 34 (D): HA 5.400 5.400 5.565 -0.165 RESID 34 (D): C 175.100 175.100 175.351 -0.251 RESID 34 (D): CA 53.310 53.310 53.353 -0.043 RESID 34 (D): CB 43.000 43.000 42.777 0.223 RESID 34 (D): H 8.810 8.810 8.559 0.251 RESID 35 (W): N 119.800 119.800 121.805 -2.005 RESID 35 (W): HA 5.730 5.730 5.660 0.070 RESID 35 (W): C 174.900 174.900 173.674 1.226 RESID 35 (W): CA 54.900 54.900 54.381 0.519 RESID 35 (W): CB 34.670 34.670 32.882 1.788 RESID 35 (W): H 9.250 9.250 8.773 0.477 RESID 36 (M): N 120.980 120.980 124.277 -3.297 RESID 36 (M): HA 5.750 5.750 5.900 -0.150 RESID 36 (M): C 173.700 173.700 174.870 -1.170 RESID 36 (M): CA 54.830 54.830 53.746 1.084 RESID 36 (M): CB 35.220 35.220 35.780 -0.560 RESID 36 (M): H 9.080 9.080 8.938 0.142 RESID 37 (V): N 126.220 126.220 122.442 3.778 RESID 37 (V): HA 5.310 5.310 5.119 0.191 RESID 37 (V): C 172.300 172.300 174.513 -2.213 RESID 37 (V): CA 58.540 58.540 59.737 -1.197 RESID 37 (V): CB 35.070 35.070 33.052 2.018 RESID 37 (V): H 9.080 9.080 8.878 0.202 RESID 38 (F): N 120.640 120.640 119.060 1.580 RESID 38 (F): HA 5.970 5.970 6.060 -0.090 RESID 38 (F): C 172.960 172.960 173.612 -0.652 RESID 38 (F): CA 56.130 56.130 55.511 0.619 RESID 38 (F): CB 43.000 43.000 42.571 0.429 RESID 38 (F): H 8.320 8.320 8.732 -0.412 RESID 39 (V): N 116.500 116.500 117.930 -1.430 RESID 39 (V): HA 5.010 5.010 5.896 -0.886 RESID 39 (V): C 174.700 174.700 174.634 0.066 RESID 39 (V): CA 61.640 61.640 59.743 1.897 RESID 39 (V): CB 35.400 35.400 35.435 -0.035 RESID 39 (V): H 8.580 8.580 9.108 -0.528 RESID 40 (R): N 124.100 124.100 121.098 3.002 RESID 40 (R): HA 5.080 5.080 4.844 0.236 RESID 40 (R): C 173.800 173.800 174.504 -0.704 RESID 40 (R): CA 54.300 54.300 54.861 -0.561 RESID 40 (R): CB 33.580 33.580 31.827 1.753 RESID 40 (R): H 9.880 9.880 8.511 1.369 RESID 41 (G): N 107.640 107.640 106.806 0.834 RESID 41 (G): CA 43.970 43.970 43.035 0.935 RESID 41 (G): H 8.910 8.910 8.008 0.902 RESID 42 (P): HA 4.490 4.490 4.424 0.066 RESID 42 (P): C 177.300 177.300 175.944 1.356 RESID 42 (P): CA 62.440 62.440 62.986 -0.546 RESID 42 (P): CB 32.110 32.110 31.404 0.706 RESID 43 (E): N 121.050 121.050 124.997 -3.947 RESID 43 (E): HA 3.790 3.790 3.994 -0.204 RESID 43 (E): C 176.110 176.110 176.093 0.017 RESID 43 (E): CA 57.850 57.850 57.782 0.068 RESID 43 (E): CB 27.850 27.850 27.420 0.430 RESID 43 (E): H 9.060 9.060 9.022 0.038 RESID 44 (H): N 114.100 114.100 114.938 -0.838 RESID 44 (H): HA 4.351 4.351 4.145 0.206 RESID 44 (H): C 175.170 175.170 174.307 0.863 RESID 44 (H): CA 57.650 57.650 56.832 0.818 RESID 44 (H): CB 28.370 28.370 29.472 -1.102 RESID 44 (H): H 8.420 8.420 8.946 -0.526 RESID 45 (S): N 115.540 115.540 117.322 -1.782 RESID 45 (S): HA 4.560 4.560 4.259 0.301 RESID 45 (S): C 173.700 173.700 173.683 0.017 RESID 45 (S): CA 58.710 58.710 59.271 -0.561 RESID 45 (S): CB 64.500 64.500 63.766 0.734 RESID 45 (S): H 7.870 7.870 7.710 0.160 RESID 46 (N): N 123.900 123.900 123.851 0.049 RESID 46 (N): HA 5.120 5.120 4.676 0.444 RESID 46 (N): C 176.300 176.300 175.581 0.719 RESID 46 (N): CA 52.690 52.690 52.865 -0.175 RESID 46 (N): CB 38.730 38.730 39.533 -0.803 RESID 46 (N): H 9.480 9.480 8.616 0.864 RESID 47 (I): N 115.240 115.240 119.365 -4.125 RESID 47 (I): HA 3.940 3.940 4.081 -0.141 RESID 47 (I): C 176.000 176.000 176.528 -0.528 RESID 47 (I): CA 63.200 63.200 61.346 1.855 RESID 47 (I): CB 36.700 36.700 37.047 -0.347 RESID 47 (I): H 8.170 8.170 8.480 -0.310 RESID 48 (Q): N 123.200 123.200 120.206 2.994 RESID 48 (Q): HA 4.280 4.280 4.240 0.040 RESID 48 (Q): C 175.670 175.670 177.084 -1.414 RESID 48 (Q): CA 57.900 57.900 57.753 0.147 RESID 48 (Q): CB 26.990 26.990 27.878 -0.888 RESID 48 (Q): H 8.850 8.850 8.080 0.770 RESID 49 (H): N 115.400 115.400 118.790 -3.390 RESID 49 (H): HA 4.570 4.570 4.344 0.226 RESID 49 (H): C 176.380 176.380 176.938 -0.558 RESID 49 (H): CA 58.750 58.750 59.883 -1.133 RESID 49 (H): CB 31.620 31.620 30.365 1.255 RESID 49 (H): H 7.400 7.400 7.847 -0.447 RESID 50 (F): N 109.800 109.800 113.798 -3.998 RESID 50 (F): HA 5.230 5.230 4.805 0.425 RESID 50 (F): C 173.800 173.800 174.785 -0.985 RESID 50 (F): CA 56.660 56.660 57.154 -0.494 RESID 50 (F): CB 41.000 41.000 39.613 1.387 RESID 50 (F): H 7.570 7.570 7.640 -0.070 RESID 51 (V): N 127.810 127.810 121.138 6.672 RESID 51 (V): HA 4.370 4.370 4.697 -0.327 RESID 51 (V): C 174.500 174.500 175.606 -1.106 RESID 51 (V): CA 63.000 63.000 62.782 0.218 RESID 51 (V): CB 33.280 33.280 32.762 0.518 RESID 51 (V): H 7.810 7.810 8.122 -0.312 RESID 52 (E): N 130.700 130.700 129.174 1.526 RESID 52 (E): HA 3.980 3.980 4.485 -0.505 RESID 52 (E): C 175.400 175.400 175.514 -0.114 RESID 52 (E): CA 58.000 58.000 57.197 0.803 RESID 52 (E): CB 31.580 31.580 31.715 -0.135 RESID 52 (E): H 9.380 9.380 9.037 0.343 RESID 53 (K): N 109.200 109.200 117.797 -8.597 RESID 53 (K): HA 4.800 4.800 4.753 0.047 RESID 53 (K): C 172.300 172.300 174.164 -1.864 RESID 53 (K): CA 54.840 54.840 54.859 -0.019 RESID 53 (K): CB 34.250 34.250 35.782 -1.532 RESID 53 (K): H 7.190 7.190 7.468 -0.278 RESID 54 (V): N 120.380 120.380 120.966 -0.586 RESID 54 (V): HA 4.770 4.770 4.812 -0.042 RESID 54 (V): C 173.600 173.600 173.810 -0.210 RESID 54 (V): CA 61.040 61.040 60.276 0.764 RESID 54 (V): CB 34.700 34.700 35.789 -1.089 RESID 54 (V): H 8.450 8.450 8.440 0.010 RESID 55 (V): N 126.920 126.920 121.780 5.140 RESID 55 (V): HA 4.700 4.700 5.184 -0.484 RESID 55 (V): C 173.800 173.800 173.385 0.415 RESID 55 (V): CA 60.870 60.870 59.598 1.272 RESID 55 (V): CB 34.100 34.100 35.771 -1.671 RESID 55 (V): H 9.260 9.260 8.422 0.838 RESID 56 (F): N 126.130 126.130 127.521 -1.391 RESID 56 (F): HA 4.722 4.722 4.866 -0.144 RESID 56 (F): C 174.000 174.000 174.947 -0.947 RESID 56 (F): CA 56.580 56.580 56.074 0.506 RESID 56 (F): CB 40.890 40.890 40.141 0.749 RESID 56 (F): H 9.290 9.290 9.011 0.279 RESID 57 (H): N 124.180 124.180 125.150 -0.970 RESID 57 (H): HA 4.800 4.800 4.849 -0.049 RESID 57 (H): C 174.700 174.700 175.230 -0.530 RESID 57 (H): CA 55.320 55.320 56.769 -1.449 RESID 57 (H): CB 30.100 30.100 27.973 2.127 RESID 57 (H): H 8.690 8.690 8.286 0.404 RESID 58 (L): N 122.050 122.050 124.346 -2.296 RESID 58 (L): HA 4.310 4.310 4.536 -0.226 RESID 58 (L): C 174.400 174.400 176.926 -2.526 RESID 58 (L): CA 55.410 55.410 54.556 0.854 RESID 58 (L): CB 41.160 41.160 42.749 -1.589 RESID 58 (L): H 9.050 9.050 8.726 0.324 RESID 59 (H): N 118.510 118.510 117.999 0.511 RESID 59 (H): C 175.300 175.300 176.827 -1.527 RESID 59 (H): CA 59.110 59.110 55.718 3.392 RESID 59 (H): CB 30.930 30.930 31.720 -0.790 RESID 59 (H): H 5.160 5.160 8.007 -2.847 RESID 60 (E): N 122.190 122.190 123.546 -1.356 RESID 60 (E): HA 3.960 3.960 4.055 -0.095 RESID 60 (E): C 175.130 175.130 177.393 -2.263 RESID 60 (E): CA 59.010 59.010 59.311 -0.301 RESID 60 (E): CB 28.820 28.820 28.799 0.021 RESID 60 (E): H 7.960 7.960 8.550 -0.590 RESID 61 (S): N 116.940 116.940 113.550 3.390 RESID 61 (S): HA 4.200 4.200 4.344 -0.144 RESID 61 (S): CA 60.010 60.010 59.605 0.405 RESID 61 (S): CB 63.140 63.140 63.545 -0.405 RESID 61 (S): H 8.540 8.540 8.102 0.438 RESID 62 (F): N 123.700 123.700 121.849 1.851 RESID 62 (F): HA 4.590 4.590 4.717 -0.127 RESID 62 (F): CA 57.400 57.400 56.116 1.284 RESID 62 (F): CB 38.400 38.400 39.147 -0.747 RESID 62 (F): H 8.640 8.640 8.057 0.583 RESID 63 (P): HA 4.410 4.410 4.521 -0.111 RESID 63 (P): C 176.400 176.400 176.282 0.118 RESID 63 (P): CA 62.600 62.600 63.328 -0.728 RESID 63 (P): CB 31.860 31.860 31.932 -0.072 RESID 64 (R): N 116.840 116.840 121.462 -4.622 RESID 64 (R): HA 4.100 4.100 4.110 -0.010 RESID 64 (R): CA 55.610 55.610 55.971 -0.360 RESID 64 (R): CB 28.830 28.830 28.810 0.020 RESID 64 (R): H 8.890 8.890 8.803 0.087 RESID 65 (P): HA 3.990 3.990 4.336 -0.346 RESID 65 (P): C 175.800 175.800 176.810 -1.010 RESID 65 (P): CA 65.810 65.810 64.725 1.085 RESID 65 (P): CB 31.880 31.880 32.210 -0.330 RESID 66 (K): N 119.035 119.035 119.626 -0.591 RESID 66 (K): HA 4.610 4.610 4.432 0.178 RESID 66 (K): C 175.400 175.400 175.664 -0.264 RESID 66 (K): CA 55.453 55.453 55.440 0.013 RESID 66 (K): CB 31.730 31.730 32.984 -1.254 RESID 66 (K): H 7.630 7.630 7.965 -0.335 RESID 67 (R): N 127.394 127.394 128.210 -0.816 RESID 67 (R): HA 4.740 4.740 4.637 0.103 RESID 67 (R): C 174.500 174.500 175.221 -0.721 RESID 67 (R): CA 52.800 52.800 52.766 0.034 RESID 67 (R): CB 29.714 29.714 29.847 -0.133 RESID 67 (R): H 8.855 8.855 8.409 0.446 RESID 68 (V): N 124.388 124.388 121.079 3.309 RESID 68 (V): HA 4.580 4.580 5.175 -0.595 RESID 68 (V): C 176.850 176.850 175.889 0.961 RESID 68 (V): CA 62.073 62.073 60.401 1.671 RESID 68 (V): CB 33.604 33.604 32.832 0.772 RESID 68 (V): H 8.681 8.681 8.309 0.372 RESID 69 (C): N 127.080 127.080 128.449 -1.369 RESID 69 (C): HA 5.070 5.070 4.836 0.234 RESID 69 (C): CA 58.346 58.346 58.557 -0.211 RESID 69 (C): CB 30.170 30.170 29.665 0.506 RESID 69 (C): H 9.455 9.455 9.135 0.320 RESID 70 (K): N 125.480 125.480 124.389 1.091 RESID 70 (K): HA 4.490 4.490 4.587 -0.097 RESID 70 (K): C 174.300 174.300 176.635 -2.335 RESID 70 (K): CA 57.360 57.360 57.295 0.065 RESID 70 (K): CB 33.170 33.170 33.479 -0.309 RESID 70 (K): H 9.050 9.050 8.638 0.412 RESID 71 (D): N 116.940 116.940 121.185 -4.245 RESID 71 (D): HA 5.100 5.100 4.769 0.331 RESID 71 (D): CA 51.080 51.080 52.175 -1.095 RESID 71 (D): CB 43.380 43.380 41.459 1.921 RESID 71 (D): H 7.620 7.620 8.033 -0.413 RESID 72 (P): HA 3.260 3.260 4.091 -0.831 RESID 72 (P): CA 60.650 60.650 62.969 -2.319 RESID 72 (P): CB 30.040 30.040 30.727 -0.687 RESID 73 (P): HA 4.100 4.100 3.942 0.158 RESID 73 (P): C 174.700 174.700 176.469 -1.769 RESID 73 (P): CA 61.690 61.690 63.814 -2.124 RESID 73 (P): CB 34.040 34.040 31.538 2.502 RESID 74 (Y): N 125.400 125.400 124.946 0.454 RESID 74 (Y): HA 4.850 4.850 4.402 0.448 RESID 74 (Y): C 172.900 172.900 175.355 -2.455 RESID 74 (Y): CA 55.670 55.670 58.893 -3.223 RESID 74 (Y): CB 35.400 35.400 36.650 -1.250 RESID 74 (Y): H 8.960 8.960 8.284 0.676 RESID 75 (K): N 121.400 121.400 119.838 1.562 RESID 75 (K): HA 5.590 5.590 5.540 0.050 RESID 75 (K): C 173.800 173.800 175.019 -1.219 RESID 75 (K): CA 54.650 54.650 54.231 0.419 RESID 75 (K): CB 35.890 35.890 37.157 -1.267 RESID 75 (K): H 7.670 7.670 8.095 -0.425 RESID 76 (V): N 119.800 119.800 122.876 -3.076 RESID 76 (V): HA 3.890 3.890 4.306 -0.416 RESID 76 (V): C 173.900 173.900 174.480 -0.580 RESID 76 (V): CA 61.730 61.730 60.529 1.200 RESID 76 (V): CB 35.540 35.540 34.944 0.596 RESID 76 (V): H 8.180 8.180 8.519 -0.339 RESID 77 (E): N 126.190 126.190 126.573 -0.383 RESID 77 (E): HA 4.950 4.950 5.018 -0.068 RESID 77 (E): C 174.700 174.700 175.363 -0.663 RESID 77 (E): CA 54.940 54.940 55.002 -0.062 RESID 77 (E): CB 31.550 31.550 31.318 0.232 RESID 77 (E): H 8.270 8.270 8.749 -0.479 RESID 78 (E): N 126.180 126.180 124.195 1.985 RESID 78 (E): HA 4.450 4.450 4.614 -0.164 RESID 78 (E): C 175.400 175.400 173.754 1.646 RESID 78 (E): CA 54.000 54.000 53.478 0.522 RESID 78 (E): CB 37.100 37.100 33.435 3.665 RESID 78 (E): H 7.870 7.870 7.996 -0.126 RESID 79 (S): N 112.109 112.109 114.446 -2.337 RESID 79 (S): HA 5.560 5.560 5.650 -0.090 RESID 79 (S): C 172.490 172.490 173.464 -0.974 RESID 79 (S): CA 57.754 57.754 56.087 1.667 RESID 79 (S): CB 65.861 65.861 65.698 0.163 RESID 79 (S): H 7.714 7.714 8.395 -0.681 RESID 80 (G): N 106.048 106.048 110.782 -4.734 RESID 80 (G): C 172.630 172.630 172.028 0.602 RESID 80 (G): CA 45.700 45.700 45.395 0.305 RESID 80 (G): H 8.828 8.828 8.740 0.088 RESID 81 (Y): N 115.280 115.280 116.183 -0.903 RESID 81 (Y): HA 5.680 5.680 5.417 0.263 RESID 81 (Y): C 174.100 174.100 174.242 -0.142 RESID 81 (Y): CA 55.500 55.500 57.065 -1.565 RESID 81 (Y): CB 41.000 41.000 40.609 0.391 RESID 81 (Y): H 8.770 8.770 7.989 0.781 RESID 82 (A): N 122.350 122.350 122.372 -0.022 RESID 82 (A): HA 4.440 4.440 4.560 -0.120 RESID 82 (A): CA 51.040 51.040 51.320 -0.280 RESID 82 (A): CB 22.400 22.400 21.144 1.256 RESID 82 (A): H 7.160 7.160 7.091 0.069 RESID 83 (G): N 107.100 107.100 108.232 -1.132 RESID 83 (G): C 172.500 172.500 173.574 -1.074 RESID 83 (G): CA 44.610 44.610 44.419 0.191 RESID 83 (G): H 8.220 8.220 8.280 -0.060 RESID 84 (F): N 111.660 111.660 115.420 -3.760 RESID 84 (F): HA 4.690 4.690 4.611 0.079 RESID 84 (F): C 172.460 172.460 173.586 -1.126 RESID 84 (F): CA 56.500 56.500 56.330 0.170 RESID 84 (F): CB 38.580 38.580 39.806 -1.226 RESID 84 (F): H 7.700 7.700 8.178 -0.478 RESID 85 (I): N 117.810 117.810 121.866 -4.056 RESID 85 (I): HA 4.310 4.310 4.025 0.285 RESID 85 (I): CA 59.340 59.340 60.580 -1.240 RESID 85 (I): CB 35.260 35.260 37.054 -1.794 RESID 85 (I): H 8.340 8.340 8.431 -0.091 RESID 86 (L): N 108.130 108.130 129.055 -20.925 RESID 86 (L): HA 4.980 4.980 4.919 0.061 RESID 86 (L): CA 53.200 53.200 50.666 2.534 RESID 86 (L): CB 45.300 45.300 44.341 0.959 RESID 86 (L): H 9.900 9.900 8.734 1.166 RESID 87 (P): HA 5.100 5.100 4.494 0.606 RESID 87 (P): C 175.340 175.340 175.842 -0.502 RESID 87 (P): CA 63.110 63.110 63.126 -0.016 RESID 87 (P): CB 31.560 31.560 30.862 0.698 RESID 88 (I): N 126.000 126.000 127.121 -1.121 RESID 88 (I): HA 4.790 4.790 4.495 0.295 RESID 88 (I): C 176.100 176.100 175.024 1.076 RESID 88 (I): CA 60.560 60.560 60.468 0.092 RESID 88 (I): CB 42.000 42.000 39.413 2.587 RESID 88 (I): H 9.380 9.380 8.493 0.887 RESID 89 (E): N 123.900 123.900 128.132 -4.232 RESID 89 (E): HA 5.200 5.200 5.187 0.013 RESID 89 (E): C 173.800 173.800 175.436 -1.636 RESID 89 (E): CA 53.970 53.970 54.325 -0.355 RESID 89 (E): CB 34.380 34.380 31.928 2.452 RESID 89 (E): H 9.320 9.320 8.442 0.878 RESID 90 (V): N 123.980 123.980 124.669 -0.689 RESID 90 (V): HA 4.160 4.160 3.878 0.282 RESID 90 (V): C 174.800 174.800 174.558 0.242 RESID 90 (V): CA 61.390 61.390 61.847 -0.457 RESID 90 (V): CB 32.490 32.490 32.562 -0.072 RESID 90 (V): H 8.630 8.630 8.062 0.568 RESID 91 (Y): N 124.230 124.230 126.558 -2.328 RESID 91 (Y): HA 4.660 4.660 4.803 -0.143 RESID 91 (Y): C 176.800 176.800 175.714 1.086 RESID 91 (Y): CA 56.700 56.700 57.413 -0.713 RESID 91 (Y): CB 40.240 40.240 39.645 0.595 RESID 91 (Y): H 8.640 8.640 9.043 -0.403 RESID 92 (F): N 121.200 121.200 121.612 -0.412 RESID 92 (F): HA 5.660 5.660 5.290 0.370 RESID 92 (F): CA 56.510 56.510 55.165 1.345 RESID 92 (F): CB 42.000 42.000 42.701 -0.701 RESID 92 (F): H 8.750 8.750 8.961 -0.211 RESID 93 (K): N 123.450 123.450 122.852 0.598 RESID 93 (K): HA 4.600 4.600 4.589 0.011 RESID 93 (K): C 174.200 174.200 175.654 -1.454 RESID 93 (K): CA 55.180 55.180 55.649 -0.469 RESID 93 (K): CB 31.680 31.680 31.672 0.008 RESID 93 (K): H 8.560 8.560 8.990 -0.430 RESID 94 (N): N 118.800 118.800 122.834 -4.034 RESID 94 (N): HA 4.440 4.440 4.970 -0.530 RESID 94 (N): CA 51.210 51.210 52.469 -1.259 RESID 94 (N): CB 39.800 39.800 41.458 -1.658 RESID 94 (N): H 7.820 7.820 8.200 -0.380 RESID 95 (K): HA 4.330 4.330 4.563 -0.233 RESID 95 (K): C 175.800 175.800 175.954 -0.154 RESID 95 (K): CA 56.210 56.210 56.837 -0.627 RESID 95 (K): CB 33.010 33.010 32.981 0.029 RESID 96 (E): N 118.330 118.330 121.519 -3.189 RESID 96 (E): HA 4.510 4.510 4.361 0.149 RESID 96 (E): C 173.200 173.200 175.987 -2.787 RESID 96 (E): CA 54.100 54.100 54.730 -0.630 RESID 96 (E): CB 31.470 31.470 29.801 1.669 RESID 96 (E): H 7.120 7.120 7.593 -0.473 RESID 97 (E): N 115.630 115.630 120.131 -4.501 RESID 97 (E): HA 4.430 4.430 4.109 0.321 RESID 97 (E): CA 54.860 54.860 56.651 -1.792 RESID 97 (E): CB 29.270 29.270 28.559 0.711 RESID 97 (E): H 8.060 8.060 8.326 -0.266 RESID 98 (P): HA 5.000 5.000 4.239 0.761 RESID 98 (P): C 175.900 175.900 176.849 -0.949 RESID 98 (P): CA 62.160 62.160 64.121 -1.961 RESID 98 (P): CB 34.000 34.000 31.882 2.118 RESID 99 (R): N 122.800 122.800 120.306 2.494 RESID 99 (R): HA 4.630 4.630 4.455 0.175 RESID 99 (R): C 175.800 175.800 175.632 0.168 RESID 99 (R): CA 56.200 56.200 55.872 0.328 RESID 99 (R): CB 30.410 30.410 30.369 0.041 RESID 99 (R): H 8.602 8.602 8.658 -0.056 RESID 100 (K): N 113.220 113.220 116.048 -2.828 RESID 100 (K): HA 4.940 4.940 4.803 0.137 RESID 100 (K): C 174.100 174.100 174.579 -0.479 RESID 100 (K): CA 53.391 53.391 54.064 -0.673 RESID 100 (K): CB 34.720 34.720 35.528 -0.808 RESID 100 (K): H 7.650 7.650 7.288 0.362 RESID 101 (V): N 116.230 116.230 117.531 -1.301 RESID 101 (V): HA 4.270 4.270 4.411 -0.141 RESID 101 (V): C 171.600 171.600 173.340 -1.740 RESID 101 (V): CA 60.260 60.260 59.184 1.076 RESID 101 (V): CB 35.180 35.180 35.510 -0.330 RESID 101 (V): H 8.120 8.120 8.214 -0.094 RESID 102 (R): N 124.980 124.980 123.912 1.068 RESID 102 (R): HA 5.160 5.160 4.899 0.261 RESID 102 (R): C 174.340 174.340 174.950 -0.610 RESID 102 (R): CA 53.750 53.750 54.820 -1.070 RESID 102 (R): CB 33.350 33.350 32.056 1.294 RESID 102 (R): H 7.930 7.930 8.049 -0.119 RESID 103 (F): N 124.590 124.590 125.996 -1.406 RESID 103 (F): HA 4.792 4.792 4.750 0.042 RESID 103 (F): C 174.280 174.280 174.591 -0.311 RESID 103 (F): CA 55.480 55.480 54.545 0.935 RESID 103 (F): CB 42.250 42.250 40.631 1.619 RESID 103 (F): H 9.390 9.390 9.178 0.212 RESID 104 (D): N 124.700 124.700 125.384 -0.684 RESID 104 (D): HA 4.799 4.799 4.553 0.246 RESID 104 (D): C 174.500 174.500 174.503 -0.003 RESID 104 (D): CA 54.390 54.390 53.785 0.605 RESID 104 (D): CB 40.230 40.230 39.951 0.279 RESID 104 (D): H 9.010 9.010 9.000 0.010 RESID 105 (Y): N 129.840 129.840 123.471 6.369 RESID 105 (Y): HA 4.070 4.070 4.644 -0.574 RESID 105 (Y): C 173.100 173.100 173.264 -0.164 RESID 105 (Y): CA 58.680 58.680 56.740 1.940 RESID 105 (Y): CB 41.850 41.850 42.025 -0.175 RESID 105 (Y): H 8.140 8.140 8.183 -0.043 RESID 106 (D): N 126.800 126.800 127.087 -0.287 RESID 106 (D): HA 4.220 4.220 4.393 -0.173 RESID 106 (D): C 172.900 172.900 174.231 -1.331 RESID 106 (D): CA 53.510 53.510 53.708 -0.198 RESID 106 (D): CB 39.500 39.500 41.953 -2.453 RESID 106 (D): H 7.730 7.730 8.279 -0.549 RESID 107 (L): N 132.150 132.150 128.488 3.662 RESID 107 (L): HA 2.840 2.840 3.525 -0.685 RESID 107 (L): C 172.100 172.100 174.649 -2.549 RESID 107 (L): CA 53.200 53.200 53.364 -0.164 RESID 107 (L): CB 39.240 39.240 40.578 -1.338 RESID 107 (L): H 7.770 7.770 7.769 0.001 RESID 108 (F): N 118.960 118.960 121.869 -2.909 RESID 108 (F): HA 4.690 4.690 4.857 -0.167 RESID 108 (F): C 174.300 174.300 173.767 0.533 RESID 108 (F): CA 54.690 54.690 55.777 -1.087 RESID 108 (F): CB 40.290 40.290 40.699 -0.409 RESID 108 (F): H 6.060 6.060 7.274 -1.214 RESID 109 (L): N 118.900 118.900 120.223 -1.323 RESID 109 (L): HA 4.400 4.400 4.698 -0.298 RESID 109 (L): CA 52.160 52.160 53.324 -1.164 RESID 109 (L): CB 43.080 43.080 45.574 -2.494 RESID 109 (L): H 8.388 8.388 8.186 0.202 RESID 111 (L): HA 4.440 4.440 4.448 -0.008 RESID 111 (L): C 177.300 177.300 177.204 0.096 RESID 111 (L): CA 54.220 54.220 54.673 -0.453 RESID 111 (L): CB 43.870 43.870 42.620 1.250 RESID 112 (E): N 120.660 120.660 121.726 -1.066 RESID 112 (E): HA 4.170 4.170 4.146 0.024 RESID 112 (E): CA 58.460 58.460 58.377 0.083 RESID 112 (E): CB 29.190 29.190 29.461 -0.271 RESID 112 (E): H 8.780 8.780 8.795 -0.015 RESID 113 (G): C 173.900 173.900 174.044 -0.144 RESID 113 (G): CA 44.950 44.950 44.886 0.064 RESID 114 (H): N 120.890 120.890 119.947 0.943 RESID 114 (H): HA 4.906 4.906 5.021 -0.115 RESID 114 (H): CA 54.770 54.770 53.891 0.879 RESID 114 (H): CB 30.590 30.590 31.396 -0.806 RESID 114 (H): H 7.934 7.934 7.884 0.050 RESID 115 (P): HA 4.800 4.800 5.083 -0.283 RESID 115 (P): CA 62.090 62.090 60.919 1.171 RESID 115 (P): CB 30.680 30.680 32.194 -1.514 RESID 116 (P): HA 4.210 4.210 4.617 -0.407 RESID 116 (P): C 176.600 176.600 175.579 1.021 RESID 116 (P): CB 32.300 32.300 32.035 0.265 RESID 117 (V): N 127.480 127.480 125.239 2.241 RESID 117 (V): HA 3.790 3.790 4.374 -0.584 RESID 117 (V): CA 62.700 62.700 61.176 1.524 RESID 117 (V): CB 33.200 33.200 32.478 0.722 RESID 117 (V): H 8.890 8.890 7.861 1.029 RESID 118 (N): HA 4.990 4.990 5.161 -0.171 RESID 118 (N): C 172.700 172.700 173.820 -1.120 RESID 118 (N): CA 53.360 53.360 53.096 0.264 RESID 118 (N): CB 39.200 39.200 40.129 -0.929 RESID 119 (H): N 124.930 124.930 126.062 -1.132 RESID 119 (H): HA 4.820 4.820 5.087 -0.267 RESID 119 (H): C 173.500 173.500 173.066 0.434 RESID 119 (H): CA 56.970 56.970 55.118 1.852 RESID 119 (H): CB 34.270 34.270 33.363 0.907 RESID 119 (H): H 8.790 8.790 8.402 0.388 RESID 120 (L): N 128.280 128.280 124.620 3.660 RESID 120 (L): HA 4.950 4.950 4.613 0.337 RESID 120 (L): C 174.030 174.030 175.543 -1.513 RESID 120 (L): CA 54.000 54.000 53.316 0.684 RESID 120 (L): CB 46.600 46.600 44.435 2.165 RESID 120 (L): H 7.460 7.460 8.244 -0.784 RESID 121 (R): N 128.060 128.060 122.065 5.995 RESID 121 (R): HA 4.640 4.640 4.623 0.017 RESID 121 (R): C 173.400 173.400 174.070 -0.670 RESID 121 (R): CA 54.360 54.360 54.873 -0.513 RESID 121 (R): CB 34.260 34.260 34.291 -0.032 RESID 121 (R): H 9.860 9.860 8.406 1.454 RESID 122 (C): N 125.290 125.290 122.343 2.947 RESID 122 (C): HA 5.020 5.020 5.185 -0.165 RESID 122 (C): C 174.600 174.600 174.804 -0.204 RESID 122 (C): CA 58.290 58.290 56.850 1.440 RESID 122 (C): CB 28.030 28.030 28.630 -0.600 RESID 122 (C): H 8.835 8.835 8.742 0.093 RESID 123 (E): N 125.920 125.920 125.217 0.703 RESID 123 (E): HA 4.680 4.680 4.469 0.211 RESID 123 (E): C 174.500 174.500 174.730 -0.230 RESID 123 (E): CA 54.420 54.420 54.387 0.033 RESID 123 (E): CB 32.583 32.583 31.489 1.094 RESID 123 (E): H 8.970 8.970 8.996 -0.026 RESID 124 (K): N 121.837 121.837 121.655 0.182 RESID 124 (K): HA 4.960 4.960 5.027 -0.067 RESID 124 (K): C 175.700 175.700 175.909 -0.209 RESID 124 (K): CA 55.357 55.357 54.764 0.593 RESID 124 (K): CB 34.189 34.189 34.704 -0.515 RESID 124 (K): H 8.652 8.652 8.282 0.370 RESID 125 (L): N 127.000 127.000 129.674 -2.674 RESID 125 (L): HA 4.650 4.650 4.534 0.116 RESID 125 (L): C 175.110 175.110 175.372 -0.262 RESID 125 (L): CA 53.854 53.854 53.970 -0.116 RESID 125 (L): CB 44.267 44.267 42.876 1.391 RESID 125 (L): H 9.175 9.175 9.231 -0.056 RESID 126 (T): N 117.779 117.779 120.609 -2.830 RESID 126 (T): HA 4.650 4.650 4.584 0.066 RESID 126 (T): C 173.200 173.200 173.607 -0.407 RESID 126 (T): CA 62.036 62.036 61.948 0.088 RESID 126 (T): CB 70.284 70.284 69.640 0.644 RESID 126 (T): H 8.331 8.331 8.404 -0.073 RESID 127 (F): N 126.576 126.576 127.338 -0.762 RESID 127 (F): HA 4.590 4.590 4.723 -0.133 RESID 127 (F): C 174.860 174.860 174.258 0.602 RESID 127 (F): CA 56.864 56.864 55.751 1.113 RESID 127 (F): CB 39.000 39.000 40.250 -1.250 RESID 127 (F): H 9.051 9.051 9.030 0.021 RESID 128 (N): N 123.040 123.040 123.072 -0.032 RESID 128 (N): HA 4.620 4.620 4.601 0.019 RESID 128 (N): CA 54.480 54.480 53.633 0.847 RESID 128 (N): CB 39.460 39.460 38.796 0.664 RESID 128 (N): H 8.880 8.880 8.788 0.092 RESID 129 (N): HA 4.760 4.760 4.659 0.101 RESID 129 (N): CA 52.900 52.900 53.339 -0.439 RESID 129 (N): CB 38.730 38.730 38.228 0.502 RESID 130 (P): HA 4.790 4.790 4.698 0.092 RESID 130 (P): C 177.470 177.470 175.867 1.603 RESID 130 (P): CA 62.574 62.574 62.003 0.571 RESID 130 (P): CB 32.310 32.310 33.207 -0.897 RESID 131 (T): N 113.400 113.400 111.658 1.742 RESID 131 (T): HA 4.300 4.300 4.248 0.052 RESID 131 (T): C 175.200 175.200 176.009 -0.809 RESID 131 (T): CA 62.200 62.200 62.111 0.089 RESID 131 (T): CB 70.600 70.600 70.531 0.069 RESID 131 (T): H 8.950 8.950 8.040 0.910 RESID 132 (E): N 122.199 122.199 125.179 -2.980 RESID 132 (E): HA 4.010 4.010 3.940 0.070 RESID 132 (E): C 178.700 178.700 177.897 0.803 RESID 132 (E): CA 60.294 60.294 60.974 -0.680 RESID 132 (E): CB 29.161 29.161 29.527 -0.366 RESID 132 (E): H 8.932 8.932 9.098 -0.166 RESID 133 (D): N 116.324 116.324 117.756 -1.432 RESID 133 (D): HA 4.330 4.330 4.374 -0.044 RESID 133 (D): C 177.800 177.800 178.482 -0.682 RESID 133 (D): CA 57.360 57.360 56.745 0.615 RESID 133 (D): CB 41.823 41.823 39.735 2.088 RESID 133 (D): H 8.490 8.490 8.695 -0.205 RESID 134 (F): N 119.914 119.914 122.408 -2.494 RESID 134 (F): HA 4.610 4.610 4.121 0.489 RESID 134 (F): C 177.300 177.300 177.057 0.243 RESID 134 (F): CA 59.538 59.538 60.894 -1.356 RESID 134 (F): CB 39.200 39.200 39.239 -0.038 RESID 134 (F): H 7.787 7.787 7.668 0.119 RESID 135 (R): N 119.794 119.794 120.387 -0.593 RESID 135 (R): HA 3.350 3.350 3.774 -0.424 RESID 135 (R): C 177.370 177.370 178.146 -0.776 RESID 135 (R): CA 60.376 60.376 60.063 0.313 RESID 135 (R): CB 30.396 30.396 30.021 0.375 RESID 135 (R): H 9.087 9.087 8.320 0.767 RESID 136 (R): N 114.554 114.554 118.143 -3.589 RESID 136 (R): HA 3.820 3.820 3.998 -0.178 RESID 136 (R): C 178.950 178.950 178.591 0.359 RESID 136 (R): CA 59.300 59.300 59.569 -0.269 RESID 136 (R): CB 30.217 30.217 30.044 0.173 RESID 136 (R): H 7.747 7.747 8.554 -0.807 RESID 137 (K): N 118.298 118.298 118.596 -0.298 RESID 137 (K): HA 3.900 3.900 4.067 -0.167 RESID 137 (K): C 177.980 177.980 178.631 -0.651 RESID 137 (K): CA 60.395 60.395 59.069 1.326 RESID 137 (K): CB 32.447 32.447 32.444 0.003 RESID 137 (K): H 7.154 7.154 7.283 -0.129 RESID 138 (L): N 117.159 117.159 119.724 -2.565 RESID 138 (L): HA 3.420 3.420 3.779 -0.359 RESID 138 (L): C 179.100 179.100 178.620 0.480 RESID 138 (L): CA 57.231 57.231 57.370 -0.139 RESID 138 (L): CB 42.328 42.328 41.577 0.751 RESID 138 (L): H 7.709 7.709 7.927 -0.218 RESID 139 (L): N 115.158 115.158 117.001 -1.843 RESID 139 (L): HA 4.150 4.150 4.134 0.016 RESID 139 (L): C 177.600 177.600 178.537 -0.937 RESID 139 (L): CA 55.529 55.529 56.672 -1.143 RESID 139 (L): CB 41.744 41.744 41.934 -0.190 RESID 139 (L): H 7.507 7.507 8.273 -0.766 RESID 140 (K): N 120.256 120.256 119.471 0.785 RESID 140 (K): HA 4.110 4.110 4.008 0.102 RESID 140 (K): C 175.800 175.800 177.237 -1.437 RESID 140 (K): CA 57.052 57.052 57.278 -0.226 RESID 140 (K): CB 32.646 32.646 32.595 0.051 RESID 140 (K): H 7.304 7.304 7.516 -0.212 N HA C CA CB H RESID 5 (A): 3.320 0.165 ----- -1.476 0.651 -0.122 RESID 6 (S): ----- -0.057 ----- 0.912 1.460 ----- RESID 7 (S): ----- -0.723 ----- -0.378 -0.095 ----- RESID 8 (C): ----- -0.081 1.037 -0.070 -2.080 ----- RESID 9 (A): -5.674 -0.387 1.266 1.387 0.289 -0.144 RESID 10 (V): -3.519 -0.074 -0.978 0.353 1.304 0.015 RESID 11 (Q): 1.803 0.172 0.078 -0.276 0.536 0.228 RESID 12 (V): 1.258 0.208 -0.710 0.281 1.525 0.098 RESID 13 (K): 0.001 -0.038 -0.369 0.383 0.625 -0.222 RESID 14 (L): -4.579 -0.290 -0.384 0.030 1.188 0.470 RESID 15 (E): -2.403 -0.354 -1.055 1.166 -0.989 -0.083 RESID 16 (L): -2.691 -0.081 -1.317 0.190 3.708 0.701 RESID 17 (G): -3.031 ----- -1.324 2.543 ----- -1.697 RESID 18 (H): -5.604 0.466 -0.217 0.061 1.654 -0.471 RESID 19 (R): -3.012 -0.247 1.290 -0.658 0.197 0.383 RESID 20 (A): -4.508 0.167 0.695 0.754 0.997 -0.730 RESID 21 (Q): -0.154 0.220 ----- 0.591 0.036 0.779 RESID 22 (V): ----- -0.578 1.067 2.991 -2.409 ----- RESID 23 (R): 2.535 -0.435 ----- 1.096 1.133 -0.111 RESID 24 (K): ----- -0.097 0.638 0.890 -0.615 ----- RESID 25 (K): -3.133 0.130 ----- -0.601 1.369 0.130 RESID 26 (P): ----- 0.302 0.487 -0.501 0.173 ----- RESID 27 (T): -3.889 0.296 0.282 -0.185 1.587 0.103 RESID 28 (V): 2.690 -0.073 0.915 0.537 -0.083 0.452 RESID 29 (E): -3.721 -0.127 -0.421 1.686 -0.012 -0.001 RESID 30 (G): -2.197 ----- 1.045 -0.835 ----- 0.405 RESID 31 (F): 0.577 -0.132 0.167 1.266 -4.262 0.056 RESID 32 (T): -4.089 -0.034 0.737 -0.496 0.728 -1.103 RESID 33 (H): 0.940 0.119 0.138 0.633 2.461 0.287 RESID 34 (D): -2.206 -0.165 -0.251 -0.043 0.223 0.251 RESID 35 (W): -2.005 0.070 1.226 0.519 1.788 0.477 RESID 36 (M): -3.297 -0.150 -1.170 1.084 -0.560 0.142 RESID 37 (V): 3.778 0.191 -2.213 -1.197 2.018 0.202 RESID 38 (F): 1.580 -0.090 -0.652 0.619 0.429 -0.412 RESID 39 (V): -1.430 -0.886 0.066 1.897 -0.035 -0.528 RESID 40 (R): 3.002 0.236 -0.704 -0.561 1.753 1.369 RESID 41 (G): 0.834 ----- ----- 0.935 ----- 0.902 RESID 42 (P): ----- 0.066 1.356 -0.546 0.706 ----- RESID 43 (E): -3.947 -0.204 0.017 0.068 0.430 0.038 RESID 44 (H): -0.838 0.206 0.863 0.818 -1.102 -0.526 RESID 45 (S): -1.782 0.301 0.017 -0.561 0.734 0.160 RESID 46 (N): 0.049 0.444 0.719 -0.175 -0.803 0.864 RESID 47 (I): -4.125 -0.141 -0.528 1.855 -0.347 -0.310 RESID 48 (Q): 2.994 0.040 -1.414 0.147 -0.888 0.770 RESID 49 (H): -3.390 0.226 -0.558 -1.133 1.255 -0.447 RESID 50 (F): -3.998 0.425 -0.985 -0.494 1.387 -0.070 RESID 51 (V): 6.672 -0.327 -1.106 0.218 0.518 -0.312 RESID 52 (E): 1.526 -0.505 -0.114 0.803 -0.135 0.343 RESID 53 (K): -8.597 0.047 -1.864 -0.019 -1.532 -0.278 RESID 54 (V): -0.586 -0.042 -0.210 0.764 -1.089 0.010 RESID 55 (V): 5.140 -0.484 0.415 1.272 -1.671 0.838 RESID 56 (F): -1.391 -0.144 -0.947 0.506 0.749 0.279 RESID 57 (H): -0.970 -0.049 -0.530 -1.449 2.127 0.404 RESID 58 (L): -2.296 -0.226 -2.526 0.854 -1.589 0.324 RESID 59 (H): 0.511 ----- -1.527 3.392 -0.790 -2.847 RESID 60 (E): -1.356 -0.095 -2.263 -0.301 0.021 -0.590 RESID 61 (S): 3.390 -0.144 ----- 0.405 -0.405 0.438 RESID 62 (F): 1.851 -0.127 ----- 1.284 -0.747 0.583 RESID 63 (P): ----- -0.111 0.118 -0.728 -0.072 ----- RESID 64 (R): -4.622 -0.010 ----- -0.360 0.020 0.087 RESID 65 (P): ----- -0.346 -1.010 1.085 -0.330 ----- RESID 66 (K): -0.591 0.178 -0.264 0.013 -1.254 -0.335 RESID 67 (R): -0.816 0.103 -0.721 0.034 -0.133 0.446 RESID 68 (V): 3.309 -0.595 0.961 1.671 0.772 0.372 RESID 69 (C): -1.369 0.234 ----- -0.211 0.506 0.320 RESID 70 (K): 1.091 -0.097 -2.335 0.065 -0.309 0.412 RESID 71 (D): -4.245 0.331 ----- -1.095 1.921 -0.413 RESID 72 (P): ----- -0.831 ----- -2.319 -0.687 ----- RESID 73 (P): ----- 0.158 -1.769 -2.124 2.502 ----- RESID 74 (Y): 0.454 0.448 -2.455 -3.223 -1.250 0.676 RESID 75 (K): 1.562 0.050 -1.219 0.419 -1.267 -0.425 RESID 76 (V): -3.076 -0.416 -0.580 1.200 0.596 -0.339 RESID 77 (E): -0.383 -0.068 -0.663 -0.062 0.232 -0.479 RESID 78 (E): 1.985 -0.164 1.646 0.522 3.665 -0.126 RESID 79 (S): -2.337 -0.090 -0.974 1.667 0.163 -0.681 RESID 80 (G): -4.734 ----- 0.602 0.305 ----- 0.088 RESID 81 (Y): -0.903 0.263 -0.142 -1.565 0.391 0.781 RESID 82 (A): -0.022 -0.120 ----- -0.280 1.256 0.069 RESID 83 (G): -1.132 ----- -1.074 0.191 ----- -0.060 RESID 84 (F): -3.760 0.079 -1.126 0.170 -1.226 -0.478 RESID 85 (I): -4.056 0.285 ----- -1.240 -1.794 -0.091 RESID 86 (L): -20.925 0.061 ----- 2.534 0.959 1.166 RESID 87 (P): ----- 0.606 -0.502 -0.016 0.698 ----- RESID 88 (I): -1.121 0.295 1.076 0.092 2.587 0.887 RESID 89 (E): -4.232 0.013 -1.636 -0.355 2.452 0.878 RESID 90 (V): -0.689 0.282 0.242 -0.457 -0.072 0.568 RESID 91 (Y): -2.328 -0.143 1.086 -0.713 0.595 -0.403 RESID 92 (F): -0.412 0.370 ----- 1.345 -0.701 -0.211 RESID 93 (K): 0.598 0.011 -1.454 -0.469 0.008 -0.430 RESID 94 (N): -4.034 -0.530 ----- -1.259 -1.658 -0.380 RESID 95 (K): ----- -0.233 -0.154 -0.627 0.029 ----- RESID 96 (E): -3.189 0.149 -2.787 -0.630 1.669 -0.473 RESID 97 (E): -4.501 0.321 ----- -1.792 0.711 -0.266 RESID 98 (P): ----- 0.761 -0.949 -1.961 2.118 ----- RESID 99 (R): 2.494 0.175 0.168 0.328 0.041 -0.056 RESID 100 (K): -2.828 0.137 -0.479 -0.673 -0.808 0.362 RESID 101 (V): -1.301 -0.141 -1.740 1.076 -0.330 -0.094 RESID 102 (R): 1.068 0.261 -0.610 -1.070 1.294 -0.119 RESID 103 (F): -1.406 0.042 -0.311 0.935 1.619 0.212 RESID 104 (D): -0.684 0.246 -0.003 0.605 0.279 0.010 RESID 105 (Y): 6.369 -0.574 -0.164 1.940 -0.175 -0.043 RESID 106 (D): -0.287 -0.173 -1.331 -0.198 -2.453 -0.549 RESID 107 (L): 3.662 -0.685 -2.549 -0.164 -1.338 0.001 RESID 108 (F): -2.909 -0.167 0.533 -1.087 -0.409 -1.214 RESID 109 (L): -1.323 -0.298 ----- -1.164 -2.494 0.202 RESID 111 (L): ----- -0.008 0.096 -0.453 1.250 ----- RESID 112 (E): -1.066 0.024 ----- 0.083 -0.271 -0.015 RESID 113 (G): ----- ----- -0.144 0.064 ----- ----- RESID 114 (H): 0.943 -0.115 ----- 0.879 -0.806 0.050 RESID 115 (P): ----- -0.283 ----- 1.171 -1.514 ----- RESID 116 (P): ----- -0.407 1.021 ----- 0.265 ----- RESID 117 (V): 2.241 -0.584 ----- 1.524 0.722 1.029 RESID 118 (N): ----- -0.171 -1.120 0.264 -0.929 ----- RESID 119 (H): -1.132 -0.267 0.434 1.852 0.907 0.388 RESID 120 (L): 3.660 0.337 -1.513 0.684 2.165 -0.784 RESID 121 (R): 5.995 0.017 -0.670 -0.513 -0.032 1.454 RESID 122 (C): 2.947 -0.165 -0.204 1.440 -0.600 0.093 RESID 123 (E): 0.703 0.211 -0.230 0.033 1.094 -0.026 RESID 124 (K): 0.182 -0.067 -0.209 0.593 -0.515 0.370 RESID 125 (L): -2.674 0.116 -0.262 -0.116 1.391 -0.056 RESID 126 (T): -2.830 0.066 -0.407 0.088 0.644 -0.073 RESID 127 (F): -0.762 -0.133 0.602 1.113 -1.250 0.021 RESID 128 (N): -0.032 0.019 ----- 0.847 0.664 0.092 RESID 129 (N): ----- 0.101 ----- -0.439 0.502 ----- RESID 130 (P): ----- 0.092 1.603 0.571 -0.897 ----- RESID 131 (T): 1.742 0.052 -0.809 0.089 0.069 0.910 RESID 132 (E): -2.980 0.070 0.803 -0.680 -0.366 -0.166 RESID 133 (D): -1.432 -0.044 -0.682 0.615 2.088 -0.205 RESID 134 (F): -2.494 0.489 0.243 -1.356 -0.038 0.119 RESID 135 (R): -0.593 -0.424 -0.776 0.313 0.375 0.767 RESID 136 (R): -3.589 -0.178 0.359 -0.269 0.173 -0.807 RESID 137 (K): -0.298 -0.167 -0.651 1.326 0.003 -0.129 RESID 138 (L): -2.565 -0.359 0.480 -0.139 0.751 -0.218 RESID 139 (L): -1.843 0.016 -0.937 -1.143 -0.190 -0.766 RESID 140 (K): 0.785 0.102 -1.437 -0.226 0.051 -0.212 DATA CS_STAT_INFO N RMS: 3.486 ppm Count: 114 Average Difference: 1.024 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 140 Average Difference: 0.045 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 110 Average Difference: 0.356 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 135 Average Difference: -0.164 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 130 Average Difference: -0.215 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 114 Average Difference: -0.028 +/- 0.587 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.026 -0.226 RESID 4 (M): CA 55.350 55.350 56.146 -0.796 RESID 4 (M): CB 32.880 32.880 33.429 -0.549 RESID 5 (A): N 125.230 125.230 121.197 4.033 RESID 5 (A): HA 4.350 4.350 4.636 -0.286 RESID 5 (A): CA 52.430 52.430 51.362 1.068 RESID 5 (A): CB 19.370 19.370 20.540 -1.170 RESID 5 (A): H 8.320 8.320 8.298 0.022 RESID 6 (S): HA 4.490 4.490 4.661 -0.171 RESID 6 (S): CA 58.200 58.200 57.156 1.044 RESID 6 (S): CB 63.700 63.700 64.373 -0.673 RESID 7 (S): HA 4.530 4.530 4.708 -0.178 RESID 7 (S): CA 58.200 58.200 58.729 -0.529 RESID 7 (S): CB 63.700 63.700 62.801 0.899 RESID 8 (C): HA 4.610 4.610 4.497 0.113 RESID 8 (C): C 173.500 173.500 173.542 -0.042 RESID 8 (C): CA 58.340 58.340 58.503 -0.163 RESID 8 (C): CB 28.490 28.490 27.610 0.880 RESID 9 (A): N 124.700 124.700 129.780 -5.080 RESID 9 (A): HA 4.790 4.790 5.190 -0.400 RESID 9 (A): C 177.400 177.400 176.686 0.714 RESID 9 (A): CA 52.070 52.070 50.758 1.312 RESID 9 (A): CB 20.629 20.629 20.662 -0.033 RESID 9 (A): H 7.960 7.960 8.526 -0.566 RESID 10 (V): N 120.124 120.124 123.064 -2.940 RESID 10 (V): HA 4.290 4.290 4.372 -0.082 RESID 10 (V): C 173.900 173.900 175.048 -1.148 RESID 10 (V): CA 61.550 61.550 60.987 0.563 RESID 10 (V): CB 34.900 34.900 34.262 0.638 RESID 10 (V): H 8.424 8.424 8.617 -0.193 RESID 11 (Q): N 125.818 125.818 123.861 1.957 RESID 11 (Q): HA 5.560 5.560 5.478 0.082 RESID 11 (Q): C 175.400 175.400 175.422 -0.022 RESID 11 (Q): CA 54.123 54.123 54.453 -0.330 RESID 11 (Q): CB 32.029 32.029 30.253 1.776 RESID 11 (Q): H 8.636 8.636 8.542 0.094 RESID 12 (V): N 119.106 119.106 119.410 -0.304 RESID 12 (V): HA 4.630 4.630 4.432 0.198 RESID 12 (V): C 173.800 173.800 174.394 -0.594 RESID 12 (V): CA 59.800 59.800 59.898 -0.098 RESID 12 (V): CB 35.711 35.711 33.457 2.254 RESID 12 (V): H 8.827 8.827 8.603 0.224 RESID 13 (K): N 121.700 121.700 121.115 0.585 RESID 13 (K): HA 5.200 5.200 5.360 -0.160 RESID 13 (K): C 175.030 175.030 175.738 -0.708 RESID 13 (K): CA 55.430 55.430 55.273 0.157 RESID 13 (K): CB 35.920 35.920 34.458 1.462 RESID 13 (K): H 8.234 8.234 8.485 -0.251 RESID 14 (L): N 119.100 119.100 124.212 -5.112 RESID 14 (L): HA 4.950 4.950 5.201 -0.251 RESID 14 (L): C 175.110 175.110 175.774 -0.664 RESID 14 (L): CA 53.357 53.357 53.557 -0.200 RESID 14 (L): CB 46.921 46.921 44.956 1.965 RESID 14 (L): H 8.840 8.840 9.098 -0.258 RESID 15 (E): N 120.978 120.978 123.391 -2.413 RESID 15 (E): HA 4.990 4.990 5.529 -0.539 RESID 15 (E): C 173.800 173.800 175.109 -1.309 RESID 15 (E): CA 55.428 55.428 54.259 1.169 RESID 15 (E): CB 31.826 31.826 32.552 -0.726 RESID 15 (E): H 9.181 9.181 9.293 -0.112 RESID 16 (L): N 124.438 124.438 127.566 -3.128 RESID 16 (L): HA 5.110 5.110 5.291 -0.181 RESID 16 (L): C 174.700 174.700 176.166 -1.466 RESID 16 (L): CA 53.076 53.076 52.727 0.349 RESID 16 (L): CB 44.892 44.892 41.133 3.759 RESID 16 (L): H 8.891 8.891 8.195 0.696 RESID 17 (G): N 108.067 108.067 110.778 -2.711 RESID 17 (G): C 170.350 170.350 171.454 -1.104 RESID 17 (G): CA 46.984 46.984 44.427 2.557 RESID 17 (G): H 7.227 7.227 8.804 -1.577 RESID 18 (H): N 111.200 111.200 117.894 -6.694 RESID 18 (H): HA 5.620 5.620 5.268 0.352 RESID 18 (H): C 172.400 172.400 172.722 -0.322 RESID 18 (H): CA 54.940 54.940 54.738 0.202 RESID 18 (H): CB 34.160 34.160 32.704 1.456 RESID 18 (H): H 8.150 8.150 8.552 -0.402 RESID 19 (R): N 117.800 117.800 121.622 -3.822 RESID 19 (R): HA 5.100 5.100 5.259 -0.159 RESID 19 (R): C 175.800 175.800 174.488 1.312 RESID 19 (R): CA 53.500 53.500 53.962 -0.462 RESID 19 (R): CB 34.650 34.650 33.661 0.989 RESID 19 (R): H 9.010 9.010 8.445 0.565 RESID 20 (A): N 120.390 120.390 126.960 -6.570 RESID 20 (A): HA 5.540 5.540 4.949 0.591 RESID 20 (A): C 175.800 175.800 175.802 -0.002 RESID 20 (A): CA 51.590 51.590 50.513 1.077 RESID 20 (A): CB 23.750 23.750 21.654 2.096 RESID 20 (A): H 8.070 8.070 8.807 -0.737 RESID 21 (Q): N 121.790 121.790 125.143 -3.353 RESID 21 (Q): HA 5.230 5.230 5.003 0.227 RESID 21 (Q): CA 54.330 54.330 54.429 -0.099 RESID 21 (Q): CB 32.900 32.900 32.853 0.047 RESID 21 (Q): H 9.240 9.240 8.773 0.467 RESID 22 (V): HA 3.630 3.630 4.345 -0.715 RESID 22 (V): C 176.500 176.500 175.322 1.178 RESID 22 (V): CA 63.030 63.030 60.383 2.647 RESID 22 (V): CB 31.600 31.600 34.266 -2.666 RESID 23 (R): N 127.840 127.840 127.273 0.567 RESID 23 (R): HA 4.130 4.130 4.589 -0.459 RESID 23 (R): CA 56.200 56.200 55.281 0.920 RESID 23 (R): CB 32.150 32.150 30.962 1.188 RESID 23 (R): H 8.720 8.720 8.848 -0.128 RESID 24 (K): HA 4.040 4.040 4.193 -0.153 RESID 24 (K): C 176.960 176.960 176.219 0.741 RESID 24 (K): CA 58.800 58.800 57.957 0.843 RESID 24 (K): CB 32.060 32.060 32.699 -0.639 RESID 25 (K): N 115.870 115.870 119.449 -3.579 RESID 25 (K): HA 4.830 4.830 4.740 0.090 RESID 25 (K): CA 52.960 52.960 53.452 -0.492 RESID 25 (K): CB 35.080 35.080 32.857 2.223 RESID 25 (K): H 7.720 7.720 7.746 -0.026 RESID 26 (P): HA 4.830 4.830 4.596 0.234 RESID 26 (P): C 177.400 177.400 176.923 0.477 RESID 26 (P): CA 62.650 62.650 63.183 -0.533 RESID 26 (P): CB 32.390 32.390 32.374 0.016 RESID 27 (T): N 111.270 111.270 114.249 -2.979 RESID 27 (T): HA 4.530 4.530 4.281 0.249 RESID 27 (T): C 177.300 177.300 177.030 0.270 RESID 27 (T): CA 61.300 61.300 61.320 -0.020 RESID 27 (T): CB 71.460 71.460 70.008 1.452 RESID 27 (T): H 8.380 8.380 8.193 0.187 RESID 28 (V): N 121.170 121.170 118.871 2.299 RESID 28 (V): HA 3.883 3.883 3.987 -0.104 RESID 28 (V): C 177.030 177.030 176.010 1.020 RESID 28 (V): CA 65.200 65.200 64.757 0.443 RESID 28 (V): CB 31.400 31.400 31.674 -0.274 RESID 28 (V): H 8.910 8.910 8.576 0.334 RESID 29 (E): N 116.800 116.800 120.759 -3.959 RESID 29 (E): HA 3.920 3.920 4.110 -0.190 RESID 29 (E): C 176.200 176.200 176.507 -0.307 RESID 29 (E): CA 57.250 57.250 55.578 1.672 RESID 29 (E): CB 28.170 28.170 28.708 -0.538 RESID 29 (E): H 7.990 7.990 8.006 -0.016 RESID 30 (G): N 105.500 105.500 106.902 -1.402 RESID 30 (G): C 174.900 174.900 173.944 0.956 RESID 30 (G): CA 44.460 44.460 45.240 -0.780 RESID 30 (G): H 7.950 7.950 7.700 0.250 RESID 31 (F): N 119.300 119.300 119.060 0.240 RESID 31 (F): HA 4.760 4.760 4.884 -0.124 RESID 31 (F): C 176.400 176.400 176.265 0.135 RESID 31 (F): CA 55.900 55.900 54.477 1.423 RESID 31 (F): CB 35.500 35.500 39.350 -3.850 RESID 31 (F): H 7.520 7.520 7.627 -0.107 RESID 32 (T): N 112.300 112.300 116.189 -3.889 RESID 32 (T): HA 4.330 4.330 4.397 -0.067 RESID 32 (T): C 175.200 175.200 174.342 0.858 RESID 32 (T): CA 62.780 62.780 62.946 -0.166 RESID 32 (T): CB 70.350 70.350 69.589 0.761 RESID 32 (T): H 7.770 7.770 8.869 -1.099 RESID 33 (H): N 121.900 121.900 120.683 1.217 RESID 33 (H): HA 5.500 5.500 5.529 -0.029 RESID 33 (H): C 173.880 173.880 173.730 0.150 RESID 33 (H): CA 56.780 56.780 55.459 1.321 RESID 33 (H): CB 35.640 35.640 33.408 2.232 RESID 33 (H): H 9.110 9.110 8.764 0.346 RESID 34 (D): N 120.300 120.300 122.577 -2.277 RESID 34 (D): HA 5.400 5.400 5.463 -0.063 RESID 34 (D): C 175.100 175.100 175.206 -0.106 RESID 34 (D): CA 53.310 53.310 53.800 -0.490 RESID 34 (D): CB 43.000 43.000 43.359 -0.359 RESID 34 (D): H 8.810 8.810 9.009 -0.199 RESID 35 (W): N 119.800 119.800 122.129 -2.329 RESID 35 (W): HA 5.730 5.730 5.806 -0.076 RESID 35 (W): C 174.900 174.900 173.718 1.182 RESID 35 (W): CA 54.900 54.900 54.216 0.684 RESID 35 (W): CB 34.670 34.670 32.950 1.720 RESID 35 (W): H 9.250 9.250 8.870 0.380 RESID 36 (M): N 120.980 120.980 124.117 -3.137 RESID 36 (M): HA 5.750 5.750 5.943 -0.193 RESID 36 (M): C 173.700 173.700 174.769 -1.069 RESID 36 (M): CA 54.830 54.830 53.741 1.089 RESID 36 (M): CB 35.220 35.220 35.948 -0.728 RESID 36 (M): H 9.080 9.080 8.744 0.336 RESID 37 (V): N 126.220 126.220 122.243 3.977 RESID 37 (V): HA 5.310 5.310 5.198 0.112 RESID 37 (V): C 172.300 172.300 174.498 -2.198 RESID 37 (V): CA 58.540 58.540 59.611 -1.071 RESID 37 (V): CB 35.070 35.070 33.237 1.833 RESID 37 (V): H 9.080 9.080 8.575 0.505 RESID 38 (F): N 120.640 120.640 119.323 1.317 RESID 38 (F): HA 5.970 5.970 6.077 -0.107 RESID 38 (F): C 172.960 172.960 173.623 -0.663 RESID 38 (F): CA 56.130 56.130 55.409 0.721 RESID 38 (F): CB 43.000 43.000 42.645 0.355 RESID 38 (F): H 8.320 8.320 8.789 -0.469 RESID 39 (V): N 116.500 116.500 117.934 -1.434 RESID 39 (V): HA 5.010 5.010 5.988 -0.978 RESID 39 (V): C 174.700 174.700 174.699 0.001 RESID 39 (V): CA 61.640 61.640 59.745 1.895 RESID 39 (V): CB 35.400 35.400 35.395 0.005 RESID 39 (V): H 8.580 8.580 9.076 -0.496 RESID 40 (R): N 124.100 124.100 121.972 2.128 RESID 40 (R): HA 5.080 5.080 5.160 -0.080 RESID 40 (R): C 173.800 173.800 174.947 -1.147 RESID 40 (R): CA 54.300 54.300 54.874 -0.574 RESID 40 (R): CB 33.580 33.580 32.795 0.785 RESID 40 (R): H 9.880 9.880 8.737 1.143 RESID 41 (G): N 107.640 107.640 106.742 0.898 RESID 41 (G): CA 43.970 43.970 43.031 0.939 RESID 41 (G): H 8.910 8.910 8.024 0.886 RESID 42 (P): HA 4.490 4.490 4.418 0.072 RESID 42 (P): C 177.300 177.300 176.523 0.777 RESID 42 (P): CA 62.440 62.440 63.279 -0.839 RESID 42 (P): CB 32.110 32.110 31.860 0.250 RESID 43 (E): N 121.050 121.050 121.034 0.016 RESID 43 (E): HA 3.790 3.790 3.792 -0.002 RESID 43 (E): C 176.110 176.110 175.223 0.887 RESID 43 (E): CA 57.850 57.850 57.340 0.510 RESID 43 (E): CB 27.850 27.850 26.982 0.868 RESID 43 (E): H 9.060 9.060 8.903 0.157 RESID 44 (H): N 114.100 114.100 111.922 2.178 RESID 44 (H): HA 4.351 4.351 4.135 0.216 RESID 44 (H): C 175.170 175.170 174.385 0.785 RESID 44 (H): CA 57.650 57.650 57.034 0.616 RESID 44 (H): CB 28.370 28.370 27.994 0.376 RESID 44 (H): H 8.420 8.420 8.261 0.159 RESID 45 (S): N 115.540 115.540 114.615 0.925 RESID 45 (S): HA 4.560 4.560 4.469 0.091 RESID 45 (S): C 173.700 173.700 174.255 -0.555 RESID 45 (S): CA 58.710 58.710 58.324 0.386 RESID 45 (S): CB 64.500 64.500 65.011 -0.511 RESID 45 (S): H 7.870 7.870 7.583 0.287 RESID 46 (N): N 123.900 123.900 120.962 2.938 RESID 46 (N): HA 5.120 5.120 4.809 0.311 RESID 46 (N): C 176.300 176.300 175.609 0.691 RESID 46 (N): CA 52.690 52.690 53.680 -0.990 RESID 46 (N): CB 38.730 38.730 39.142 -0.411 RESID 46 (N): H 9.480 9.480 8.758 0.722 RESID 47 (I): N 115.240 115.240 118.905 -3.665 RESID 47 (I): HA 3.940 3.940 4.049 -0.109 RESID 47 (I): C 176.000 176.000 176.804 -0.804 RESID 47 (I): CA 63.200 63.200 61.913 1.287 RESID 47 (I): CB 36.700 36.700 37.888 -1.188 RESID 47 (I): H 8.170 8.170 8.646 -0.476 RESID 48 (Q): N 123.200 123.200 120.787 2.413 RESID 48 (Q): HA 4.280 4.280 4.243 0.037 RESID 48 (Q): C 175.670 175.670 176.681 -1.011 RESID 48 (Q): CA 57.900 57.900 57.926 -0.026 RESID 48 (Q): CB 26.990 26.990 27.870 -0.881 RESID 48 (Q): H 8.850 8.850 8.553 0.297 RESID 49 (H): N 115.400 115.400 117.674 -2.274 RESID 49 (H): HA 4.570 4.570 4.291 0.279 RESID 49 (H): C 176.380 176.380 176.677 -0.297 RESID 49 (H): CA 58.750 58.750 59.663 -0.913 RESID 49 (H): CB 31.620 31.620 30.259 1.361 RESID 49 (H): H 7.400 7.400 7.872 -0.472 RESID 50 (F): N 109.800 109.800 111.160 -1.360 RESID 50 (F): HA 5.230 5.230 4.814 0.416 RESID 50 (F): C 173.800 173.800 174.830 -1.030 RESID 50 (F): CA 56.660 56.660 57.204 -0.544 RESID 50 (F): CB 41.000 41.000 39.893 1.107 RESID 50 (F): H 7.570 7.570 7.500 0.070 RESID 51 (V): N 127.810 127.810 121.225 6.585 RESID 51 (V): HA 4.370 4.370 4.607 -0.237 RESID 51 (V): C 174.500 174.500 175.618 -1.118 RESID 51 (V): CA 63.000 63.000 62.998 0.001 RESID 51 (V): CB 33.280 33.280 32.690 0.590 RESID 51 (V): H 7.810 7.810 8.150 -0.340 RESID 52 (E): N 130.700 130.700 129.327 1.373 RESID 52 (E): HA 3.980 3.980 4.496 -0.516 RESID 52 (E): C 175.400 175.400 175.371 0.029 RESID 52 (E): CA 58.000 58.000 57.335 0.665 RESID 52 (E): CB 31.580 31.580 31.937 -0.357 RESID 52 (E): H 9.380 9.380 9.155 0.225 RESID 53 (K): N 109.200 109.200 117.562 -8.362 RESID 53 (K): HA 4.800 4.800 4.773 0.027 RESID 53 (K): C 172.300 172.300 174.252 -1.952 RESID 53 (K): CA 54.840 54.840 55.352 -0.512 RESID 53 (K): CB 34.250 34.250 35.893 -1.643 RESID 53 (K): H 7.190 7.190 7.515 -0.325 RESID 54 (V): N 120.380 120.380 121.877 -1.497 RESID 54 (V): HA 4.770 4.770 4.847 -0.077 RESID 54 (V): C 173.600 173.600 173.767 -0.167 RESID 54 (V): CA 61.040 61.040 60.168 0.872 RESID 54 (V): CB 34.700 34.700 36.035 -1.335 RESID 54 (V): H 8.450 8.450 8.517 -0.067 RESID 55 (V): N 126.920 126.920 121.746 5.174 RESID 55 (V): HA 4.700 4.700 5.168 -0.468 RESID 55 (V): C 173.800 173.800 173.405 0.395 RESID 55 (V): CA 60.870 60.870 59.635 1.235 RESID 55 (V): CB 34.100 34.100 35.835 -1.735 RESID 55 (V): H 9.260 9.260 8.563 0.697 RESID 56 (F): N 126.130 126.130 127.359 -1.229 RESID 56 (F): HA 4.722 4.722 4.897 -0.175 RESID 56 (F): C 174.000 174.000 174.924 -0.924 RESID 56 (F): CA 56.580 56.580 56.102 0.478 RESID 56 (F): CB 40.890 40.890 40.544 0.346 RESID 56 (F): H 9.290 9.290 9.142 0.148 RESID 57 (H): N 124.180 124.180 125.365 -1.185 RESID 57 (H): HA 4.800 4.800 4.908 -0.108 RESID 57 (H): C 174.700 174.700 175.140 -0.440 RESID 57 (H): CA 55.320 55.320 56.678 -1.358 RESID 57 (H): CB 30.100 30.100 28.123 1.977 RESID 57 (H): H 8.690 8.690 8.366 0.324 RESID 58 (L): N 122.050 122.050 124.485 -2.435 RESID 58 (L): HA 4.310 4.310 4.467 -0.157 RESID 58 (L): C 174.400 174.400 176.952 -2.552 RESID 58 (L): CA 55.410 55.410 54.504 0.906 RESID 58 (L): CB 41.160 41.160 42.689 -1.529 RESID 58 (L): H 9.050 9.050 8.744 0.306 RESID 59 (H): N 118.510 118.510 118.085 0.425 RESID 59 (H): C 175.300 175.300 176.671 -1.371 RESID 59 (H): CA 59.110 59.110 55.742 3.368 RESID 59 (H): CB 30.930 30.930 30.713 0.217 RESID 59 (H): H 5.160 5.160 7.990 -2.830 RESID 60 (E): N 122.190 122.190 127.101 -4.911 RESID 60 (E): HA 3.960 3.960 4.021 -0.061 RESID 60 (E): C 175.130 175.130 176.911 -1.781 RESID 60 (E): CA 59.010 59.010 58.976 0.034 RESID 60 (E): CB 28.820 28.820 29.011 -0.191 RESID 60 (E): H 7.960 7.960 8.537 -0.577 RESID 61 (S): N 116.940 116.940 113.093 3.847 RESID 61 (S): HA 4.200 4.200 4.316 -0.116 RESID 61 (S): CA 60.010 60.010 59.451 0.559 RESID 61 (S): CB 63.140 63.140 63.548 -0.408 RESID 61 (S): H 8.540 8.540 7.854 0.686 RESID 62 (F): N 123.700 123.700 122.217 1.483 RESID 62 (F): HA 4.590 4.590 4.730 -0.140 RESID 62 (F): CA 57.400 57.400 56.092 1.308 RESID 62 (F): CB 38.400 38.400 38.972 -0.572 RESID 62 (F): H 8.640 8.640 8.201 0.439 RESID 63 (P): HA 4.410 4.410 4.453 -0.043 RESID 63 (P): C 176.400 176.400 176.048 0.352 RESID 63 (P): CA 62.600 62.600 63.381 -0.781 RESID 63 (P): CB 31.860 31.860 31.830 0.030 RESID 64 (R): N 116.840 116.840 121.662 -4.822 RESID 64 (R): HA 4.100 4.100 4.137 -0.037 RESID 64 (R): CA 55.610 55.610 55.934 -0.324 RESID 64 (R): CB 28.830 28.830 27.946 0.884 RESID 64 (R): H 8.890 8.890 8.631 0.259 RESID 65 (P): HA 3.990 3.990 4.367 -0.377 RESID 65 (P): C 175.800 175.800 176.780 -0.980 RESID 65 (P): CA 65.810 65.810 64.524 1.286 RESID 65 (P): CB 31.880 31.880 32.305 -0.425 RESID 66 (K): N 119.035 119.035 119.951 -0.916 RESID 66 (K): HA 4.610 4.610 4.451 0.159 RESID 66 (K): C 175.400 175.400 175.614 -0.214 RESID 66 (K): CA 55.453 55.453 55.432 0.021 RESID 66 (K): CB 31.730 31.730 32.815 -1.085 RESID 66 (K): H 7.630 7.630 7.958 -0.328 RESID 67 (R): N 127.394 127.394 128.075 -0.681 RESID 67 (R): HA 4.740 4.740 4.671 0.069 RESID 67 (R): C 174.500 174.500 175.188 -0.688 RESID 67 (R): CA 52.800 52.800 53.094 -0.294 RESID 67 (R): CB 29.714 29.714 29.929 -0.215 RESID 67 (R): H 8.855 8.855 8.588 0.267 RESID 68 (V): N 124.388 124.388 121.016 3.372 RESID 68 (V): HA 4.580 4.580 5.305 -0.725 RESID 68 (V): C 176.850 176.850 175.967 0.883 RESID 68 (V): CA 62.073 62.073 60.746 1.327 RESID 68 (V): CB 33.604 33.604 33.113 0.491 RESID 68 (V): H 8.681 8.681 8.194 0.487 RESID 69 (C): N 127.080 127.080 127.315 -0.235 RESID 69 (C): HA 5.070 5.070 4.849 0.221 RESID 69 (C): CA 58.346 58.346 58.382 -0.036 RESID 69 (C): CB 30.170 30.170 30.414 -0.244 RESID 69 (C): H 9.455 9.455 9.135 0.320 RESID 70 (K): N 125.480 125.480 124.022 1.458 RESID 70 (K): HA 4.490 4.490 4.647 -0.157 RESID 70 (K): C 174.300 174.300 176.403 -2.103 RESID 70 (K): CA 57.360 57.360 57.311 0.049 RESID 70 (K): CB 33.170 33.170 33.639 -0.469 RESID 70 (K): H 9.050 9.050 8.721 0.329 RESID 71 (D): N 116.940 116.940 122.316 -5.376 RESID 71 (D): HA 5.100 5.100 4.754 0.346 RESID 71 (D): CA 51.080 51.080 53.641 -2.561 RESID 71 (D): CB 43.380 43.380 40.059 3.321 RESID 71 (D): H 7.620 7.620 8.211 -0.591 RESID 72 (P): HA 3.260 3.260 4.250 -0.990 RESID 72 (P): CA 60.650 60.650 62.755 -2.105 RESID 72 (P): CB 30.040 30.040 30.845 -0.805 RESID 73 (P): HA 4.100 4.100 3.957 0.143 RESID 73 (P): C 174.700 174.700 176.526 -1.826 RESID 73 (P): CA 61.690 61.690 63.748 -2.058 RESID 73 (P): CB 34.040 34.040 31.619 2.421 RESID 74 (Y): N 125.400 125.400 124.848 0.552 RESID 74 (Y): HA 4.850 4.850 4.413 0.437 RESID 74 (Y): C 172.900 172.900 175.331 -2.431 RESID 74 (Y): CA 55.670 55.670 58.816 -3.146 RESID 74 (Y): CB 35.400 35.400 36.608 -1.208 RESID 74 (Y): H 8.960 8.960 8.335 0.625 RESID 75 (K): N 121.400 121.400 119.877 1.523 RESID 75 (K): HA 5.590 5.590 5.611 -0.021 RESID 75 (K): C 173.800 173.800 175.031 -1.231 RESID 75 (K): CA 54.650 54.650 54.069 0.581 RESID 75 (K): CB 35.890 35.890 37.154 -1.264 RESID 75 (K): H 7.670 7.670 7.959 -0.289 RESID 76 (V): N 119.800 119.800 122.064 -2.264 RESID 76 (V): HA 3.890 3.890 4.233 -0.343 RESID 76 (V): C 173.900 173.900 174.525 -0.625 RESID 76 (V): CA 61.730 61.730 60.279 1.451 RESID 76 (V): CB 35.540 35.540 34.819 0.721 RESID 76 (V): H 8.180 8.180 8.673 -0.493 RESID 77 (E): N 126.190 126.190 126.451 -0.261 RESID 77 (E): HA 4.950 4.950 4.906 0.044 RESID 77 (E): C 174.700 174.700 175.243 -0.543 RESID 77 (E): CA 54.940 54.940 54.765 0.175 RESID 77 (E): CB 31.550 31.550 30.542 1.008 RESID 77 (E): H 8.270 8.270 8.746 -0.476 RESID 78 (E): N 126.180 126.180 124.269 1.911 RESID 78 (E): HA 4.450 4.450 4.558 -0.108 RESID 78 (E): C 175.400 175.400 173.569 1.831 RESID 78 (E): CA 54.000 54.000 53.978 0.022 RESID 78 (E): CB 37.100 37.100 33.635 3.465 RESID 78 (E): H 7.870 7.870 7.988 -0.118 RESID 79 (S): N 112.109 112.109 115.451 -3.342 RESID 79 (S): HA 5.560 5.560 5.533 0.027 RESID 79 (S): C 172.490 172.490 173.604 -1.114 RESID 79 (S): CA 57.754 57.754 56.218 1.536 RESID 79 (S): CB 65.861 65.861 65.539 0.322 RESID 79 (S): H 7.714 7.714 8.462 -0.748 RESID 80 (G): N 106.048 106.048 110.804 -4.756 RESID 80 (G): C 172.630 172.630 172.014 0.616 RESID 80 (G): CA 45.700 45.700 45.417 0.283 RESID 80 (G): H 8.828 8.828 8.625 0.203 RESID 81 (Y): N 115.280 115.280 115.948 -0.668 RESID 81 (Y): HA 5.680 5.680 5.344 0.336 RESID 81 (Y): C 174.100 174.100 174.033 0.067 RESID 81 (Y): CA 55.500 55.500 57.256 -1.756 RESID 81 (Y): CB 41.000 41.000 40.684 0.316 RESID 81 (Y): H 8.770 8.770 8.022 0.748 RESID 82 (A): N 122.350 122.350 122.202 0.148 RESID 82 (A): HA 4.440 4.440 4.532 -0.092 RESID 82 (A): CA 51.040 51.040 51.280 -0.240 RESID 82 (A): CB 22.400 22.400 21.195 1.205 RESID 82 (A): H 7.160 7.160 7.096 0.064 RESID 83 (G): N 107.100 107.100 107.928 -0.828 RESID 83 (G): C 172.500 172.500 173.567 -1.067 RESID 83 (G): CA 44.610 44.610 44.358 0.252 RESID 83 (G): H 8.220 8.220 8.252 -0.032 RESID 84 (F): N 111.660 111.660 115.324 -3.664 RESID 84 (F): HA 4.690 4.690 4.628 0.062 RESID 84 (F): C 172.460 172.460 173.544 -1.084 RESID 84 (F): CA 56.500 56.500 56.455 0.045 RESID 84 (F): CB 38.580 38.580 39.864 -1.284 RESID 84 (F): H 7.700 7.700 8.370 -0.670 RESID 85 (I): N 117.810 117.810 121.841 -4.031 RESID 85 (I): HA 4.310 4.310 4.016 0.294 RESID 85 (I): CA 59.340 59.340 60.741 -1.401 RESID 85 (I): CB 35.260 35.260 37.041 -1.781 RESID 85 (I): H 8.340 8.340 8.496 -0.156 RESID 86 (L): N 108.130 108.130 129.027 -20.897 RESID 86 (L): HA 4.980 4.980 5.036 -0.056 RESID 86 (L): CA 53.200 53.200 50.978 2.222 RESID 86 (L): CB 45.300 45.300 45.241 0.059 RESID 86 (L): H 9.900 9.900 8.764 1.136 RESID 87 (P): HA 5.100 5.100 4.583 0.517 RESID 87 (P): C 175.340 175.340 175.769 -0.429 RESID 87 (P): CA 63.110 63.110 63.216 -0.106 RESID 87 (P): CB 31.560 31.560 31.147 0.413 RESID 88 (I): N 126.000 126.000 126.993 -0.993 RESID 88 (I): HA 4.790 4.790 4.528 0.262 RESID 88 (I): C 176.100 176.100 175.054 1.046 RESID 88 (I): CA 60.560 60.560 60.395 0.165 RESID 88 (I): CB 42.000 42.000 39.634 2.366 RESID 88 (I): H 9.380 9.380 8.855 0.525 RESID 89 (E): N 123.900 123.900 128.077 -4.177 RESID 89 (E): HA 5.200 5.200 5.126 0.074 RESID 89 (E): C 173.800 173.800 175.383 -1.583 RESID 89 (E): CA 53.970 53.970 54.420 -0.450 RESID 89 (E): CB 34.380 34.380 31.950 2.430 RESID 89 (E): H 9.320 9.320 8.596 0.724 RESID 90 (V): N 123.980 123.980 124.425 -0.445 RESID 90 (V): HA 4.160 4.160 3.898 0.262 RESID 90 (V): C 174.800 174.800 174.440 0.360 RESID 90 (V): CA 61.390 61.390 61.780 -0.390 RESID 90 (V): CB 32.490 32.490 32.780 -0.290 RESID 90 (V): H 8.630 8.630 8.102 0.528 RESID 91 (Y): N 124.230 124.230 126.334 -2.104 RESID 91 (Y): HA 4.660 4.660 4.804 -0.144 RESID 91 (Y): C 176.800 176.800 175.649 1.151 RESID 91 (Y): CA 56.700 56.700 57.240 -0.540 RESID 91 (Y): CB 40.240 40.240 39.675 0.566 RESID 91 (Y): H 8.640 8.640 9.067 -0.427 RESID 92 (F): N 121.200 121.200 121.816 -0.616 RESID 92 (F): HA 5.660 5.660 5.298 0.362 RESID 92 (F): CA 56.510 56.510 55.282 1.228 RESID 92 (F): CB 42.000 42.000 42.491 -0.491 RESID 92 (F): H 8.750 8.750 9.174 -0.424 RESID 93 (K): N 123.450 123.450 123.338 0.112 RESID 93 (K): HA 4.600 4.600 4.570 0.030 RESID 93 (K): C 174.200 174.200 175.008 -0.808 RESID 93 (K): CA 55.180 55.180 55.980 -0.800 RESID 93 (K): CB 31.680 31.680 31.758 -0.078 RESID 93 (K): H 8.560 8.560 8.979 -0.419 RESID 94 (N): N 118.800 118.800 122.789 -3.989 RESID 94 (N): HA 4.440 4.440 4.819 -0.379 RESID 94 (N): CA 51.210 51.210 52.423 -1.213 RESID 94 (N): CB 39.800 39.800 41.823 -2.023 RESID 94 (N): H 7.820 7.820 8.094 -0.274 RESID 95 (K): HA 4.330 4.330 4.599 -0.269 RESID 95 (K): C 175.800 175.800 175.813 -0.013 RESID 95 (K): CA 56.210 56.210 56.770 -0.560 RESID 95 (K): CB 33.010 33.010 33.574 -0.564 RESID 96 (E): N 118.330 118.330 120.670 -2.340 RESID 96 (E): HA 4.510 4.510 4.347 0.163 RESID 96 (E): C 173.200 173.200 175.945 -2.745 RESID 96 (E): CA 54.100 54.100 55.177 -1.077 RESID 96 (E): CB 31.470 31.470 30.549 0.921 RESID 96 (E): H 7.120 7.120 7.847 -0.727 RESID 97 (E): N 115.630 115.630 119.800 -4.170 RESID 97 (E): HA 4.430 4.430 4.098 0.332 RESID 97 (E): CA 54.860 54.860 56.519 -1.659 RESID 97 (E): CB 29.270 29.270 28.849 0.421 RESID 97 (E): H 8.060 8.060 8.606 -0.546 RESID 98 (P): HA 5.000 5.000 4.261 0.739 RESID 98 (P): C 175.900 175.900 176.916 -1.016 RESID 98 (P): CA 62.160 62.160 64.153 -1.994 RESID 98 (P): CB 34.000 34.000 31.874 2.126 RESID 99 (R): N 122.800 122.800 120.608 2.192 RESID 99 (R): HA 4.630 4.630 4.529 0.101 RESID 99 (R): C 175.800 175.800 175.584 0.216 RESID 99 (R): CA 56.200 56.200 55.852 0.348 RESID 99 (R): CB 30.410 30.410 30.476 -0.066 RESID 99 (R): H 8.602 8.602 8.677 -0.075 RESID 100 (K): N 113.220 113.220 116.832 -3.612 RESID 100 (K): HA 4.940 4.940 4.905 0.035 RESID 100 (K): C 174.100 174.100 174.569 -0.469 RESID 100 (K): CA 53.391 53.391 54.075 -0.684 RESID 100 (K): CB 34.720 34.720 35.669 -0.949 RESID 100 (K): H 7.650 7.650 7.339 0.311 RESID 101 (V): N 116.230 116.230 118.740 -2.510 RESID 101 (V): HA 4.270 4.270 4.390 -0.120 RESID 101 (V): C 171.600 171.600 173.069 -1.469 RESID 101 (V): CA 60.260 60.260 60.136 0.124 RESID 101 (V): CB 35.180 35.180 35.730 -0.550 RESID 101 (V): H 8.120 8.120 8.142 -0.022 RESID 102 (R): N 124.980 124.980 123.730 1.250 RESID 102 (R): HA 5.160 5.160 4.832 0.328 RESID 102 (R): C 174.340 174.340 174.895 -0.555 RESID 102 (R): CA 53.750 53.750 54.798 -1.048 RESID 102 (R): CB 33.350 33.350 32.150 1.200 RESID 102 (R): H 7.930 7.930 8.045 -0.115 RESID 103 (F): N 124.590 124.590 127.379 -2.789 RESID 103 (F): HA 4.792 4.792 4.803 -0.011 RESID 103 (F): C 174.280 174.280 174.960 -0.680 RESID 103 (F): CA 55.480 55.480 54.641 0.839 RESID 103 (F): CB 42.250 42.250 40.287 1.963 RESID 103 (F): H 9.390 9.390 9.187 0.203 RESID 104 (D): N 124.700 124.700 126.678 -1.978 RESID 104 (D): HA 4.799 4.799 4.656 0.143 RESID 104 (D): C 174.500 174.500 174.505 -0.005 RESID 104 (D): CA 54.390 54.390 54.813 -0.423 RESID 104 (D): CB 40.230 40.230 40.510 -0.280 RESID 104 (D): H 9.010 9.010 9.001 0.009 RESID 105 (Y): N 129.840 129.840 125.797 4.043 RESID 105 (Y): HA 4.070 4.070 4.662 -0.592 RESID 105 (Y): C 173.100 173.100 173.411 -0.311 RESID 105 (Y): CA 58.680 58.680 56.670 2.010 RESID 105 (Y): CB 41.850 41.850 41.927 -0.077 RESID 105 (Y): H 8.140 8.140 8.261 -0.121 RESID 106 (D): N 126.800 126.800 126.959 -0.159 RESID 106 (D): HA 4.220 4.220 4.329 -0.108 RESID 106 (D): C 172.900 172.900 174.190 -1.290 RESID 106 (D): CA 53.510 53.510 53.825 -0.315 RESID 106 (D): CB 39.500 39.500 41.554 -2.054 RESID 106 (D): H 7.730 7.730 8.249 -0.519 RESID 107 (L): N 132.150 132.150 128.180 3.970 RESID 107 (L): HA 2.840 2.840 3.599 -0.759 RESID 107 (L): C 172.100 172.100 174.663 -2.563 RESID 107 (L): CA 53.200 53.200 53.868 -0.668 RESID 107 (L): CB 39.240 39.240 41.158 -1.918 RESID 107 (L): H 7.770 7.770 7.680 0.090 RESID 108 (F): N 118.960 118.960 121.254 -2.294 RESID 108 (F): HA 4.690 4.690 4.913 -0.223 RESID 108 (F): C 174.300 174.300 173.678 0.622 RESID 108 (F): CA 54.690 54.690 55.206 -0.516 RESID 108 (F): CB 40.290 40.290 41.012 -0.722 RESID 108 (F): H 6.060 6.060 7.218 -1.158 RESID 109 (L): N 118.900 118.900 120.449 -1.549 RESID 109 (L): HA 4.400 4.400 4.748 -0.348 RESID 109 (L): CA 52.160 52.160 53.399 -1.239 RESID 109 (L): CB 43.080 43.080 45.520 -2.440 RESID 109 (L): H 8.388 8.388 8.216 0.172 RESID 111 (L): HA 4.440 4.440 4.391 0.049 RESID 111 (L): C 177.300 177.300 177.561 -0.261 RESID 111 (L): CA 54.220 54.220 54.710 -0.490 RESID 111 (L): CB 43.870 43.870 42.608 1.262 RESID 112 (E): N 120.660 120.660 121.181 -0.521 RESID 112 (E): HA 4.170 4.170 4.210 -0.040 RESID 112 (E): CA 58.460 58.460 57.639 0.821 RESID 112 (E): CB 29.190 29.190 29.137 0.053 RESID 112 (E): H 8.780 8.780 8.730 0.050 RESID 113 (G): C 173.900 173.900 174.454 -0.554 RESID 113 (G): CA 44.950 44.950 45.257 -0.307 RESID 114 (H): N 120.890 120.890 119.441 1.449 RESID 114 (H): HA 4.906 4.906 4.943 -0.037 RESID 114 (H): CA 54.770 54.770 53.864 0.906 RESID 114 (H): CB 30.590 30.590 31.658 -1.068 RESID 114 (H): H 7.934 7.934 8.100 -0.166 RESID 115 (P): HA 4.800 4.800 4.176 0.624 RESID 115 (P): CA 62.090 62.090 62.957 -0.867 RESID 115 (P): CB 30.680 30.680 31.120 -0.440 RESID 116 (P): HA 4.210 4.210 3.338 0.872 RESID 116 (P): C 176.600 176.600 176.199 0.401 RESID 116 (P): CB 32.300 32.300 32.439 -0.139 RESID 117 (V): N 127.480 127.480 120.050 7.430 RESID 117 (V): HA 3.790 3.790 4.268 -0.478 RESID 117 (V): CA 62.700 62.700 61.053 1.647 RESID 117 (V): CB 33.200 33.200 33.721 -0.521 RESID 117 (V): H 8.890 8.890 8.083 0.807 RESID 118 (N): HA 4.990 4.990 5.162 -0.172 RESID 118 (N): C 172.700 172.700 173.803 -1.103 RESID 118 (N): CA 53.360 53.360 53.083 0.277 RESID 118 (N): CB 39.200 39.200 39.828 -0.628 RESID 119 (H): N 124.930 124.930 126.089 -1.159 RESID 119 (H): HA 4.820 4.820 5.106 -0.286 RESID 119 (H): C 173.500 173.500 173.100 0.400 RESID 119 (H): CA 56.970 56.970 55.150 1.820 RESID 119 (H): CB 34.270 34.270 33.552 0.718 RESID 119 (H): H 8.790 8.790 8.456 0.334 RESID 120 (L): N 128.280 128.280 124.605 3.675 RESID 120 (L): HA 4.950 4.950 4.521 0.429 RESID 120 (L): C 174.030 174.030 175.571 -1.541 RESID 120 (L): CA 54.000 54.000 53.577 0.423 RESID 120 (L): CB 46.600 46.600 44.904 1.696 RESID 120 (L): H 7.460 7.460 8.462 -1.002 RESID 121 (R): N 128.060 128.060 120.835 7.225 RESID 121 (R): HA 4.640 4.640 4.512 0.128 RESID 121 (R): C 173.400 173.400 173.627 -0.227 RESID 121 (R): CA 54.360 54.360 54.895 -0.534 RESID 121 (R): CB 34.260 34.260 34.002 0.258 RESID 121 (R): H 9.860 9.860 8.212 1.648 RESID 122 (C): N 125.290 125.290 123.529 1.761 RESID 122 (C): HA 5.020 5.020 5.398 -0.378 RESID 122 (C): C 174.600 174.600 174.062 0.538 RESID 122 (C): CA 58.290 58.290 56.242 2.048 RESID 122 (C): CB 28.030 28.030 29.748 -1.718 RESID 122 (C): H 8.835 8.835 8.533 0.302 RESID 123 (E): N 125.920 125.920 125.292 0.628 RESID 123 (E): HA 4.680 4.680 4.397 0.283 RESID 123 (E): C 174.500 174.500 175.013 -0.513 RESID 123 (E): CA 54.420 54.420 54.918 -0.498 RESID 123 (E): CB 32.583 32.583 32.198 0.385 RESID 123 (E): H 8.970 8.970 8.879 0.091 RESID 124 (K): N 121.837 121.837 125.855 -4.018 RESID 124 (K): HA 4.960 4.960 5.010 -0.050 RESID 124 (K): C 175.700 175.700 176.191 -0.491 RESID 124 (K): CA 55.357 55.357 55.285 0.072 RESID 124 (K): CB 34.189 34.189 33.746 0.443 RESID 124 (K): H 8.652 8.652 8.529 0.123 RESID 125 (L): N 127.000 127.000 129.692 -2.692 RESID 125 (L): HA 4.650 4.650 4.485 0.165 RESID 125 (L): C 175.110 175.110 175.402 -0.292 RESID 125 (L): CA 53.854 53.854 53.992 -0.138 RESID 125 (L): CB 44.267 44.267 42.822 1.445 RESID 125 (L): H 9.175 9.175 9.185 -0.010 RESID 126 (T): N 117.779 117.779 120.454 -2.675 RESID 126 (T): HA 4.650 4.650 4.598 0.052 RESID 126 (T): C 173.200 173.200 173.654 -0.454 RESID 126 (T): CA 62.036 62.036 62.115 -0.079 RESID 126 (T): CB 70.284 70.284 69.489 0.795 RESID 126 (T): H 8.331 8.331 8.406 -0.075 RESID 127 (F): N 126.576 126.576 127.454 -0.878 RESID 127 (F): HA 4.590 4.590 4.704 -0.114 RESID 127 (F): C 174.860 174.860 174.334 0.526 RESID 127 (F): CA 56.864 56.864 55.464 1.400 RESID 127 (F): CB 39.000 39.000 39.582 -0.582 RESID 127 (F): H 9.051 9.051 9.187 -0.136 RESID 128 (N): N 123.040 123.040 122.042 0.998 RESID 128 (N): HA 4.620 4.620 4.548 0.072 RESID 128 (N): CA 54.480 54.480 53.771 0.709 RESID 128 (N): CB 39.460 39.460 38.853 0.607 RESID 128 (N): H 8.880 8.880 8.720 0.160 RESID 129 (N): HA 4.760 4.760 4.560 0.200 RESID 129 (N): CA 52.900 52.900 53.203 -0.302 RESID 129 (N): CB 38.730 38.730 38.406 0.324 RESID 130 (P): HA 4.790 4.790 4.557 0.233 RESID 130 (P): C 177.470 177.470 175.904 1.566 RESID 130 (P): CA 62.574 62.574 62.215 0.360 RESID 130 (P): CB 32.310 32.310 32.641 -0.331 RESID 131 (T): N 113.400 113.400 111.834 1.566 RESID 131 (T): HA 4.300 4.300 4.305 -0.005 RESID 131 (T): C 175.200 175.200 175.952 -0.752 RESID 131 (T): CA 62.200 62.200 62.243 -0.043 RESID 131 (T): CB 70.600 70.600 70.722 -0.122 RESID 131 (T): H 8.950 8.950 7.980 0.970 RESID 132 (E): N 122.199 122.199 125.016 -2.817 RESID 132 (E): HA 4.010 4.010 3.988 0.022 RESID 132 (E): C 178.700 178.700 178.271 0.429 RESID 132 (E): CA 60.294 60.294 60.512 -0.218 RESID 132 (E): CB 29.161 29.161 29.486 -0.325 RESID 132 (E): H 8.932 8.932 9.152 -0.220 RESID 133 (D): N 116.324 116.324 118.453 -2.129 RESID 133 (D): HA 4.330 4.330 4.370 -0.040 RESID 133 (D): C 177.800 177.800 178.579 -0.779 RESID 133 (D): CA 57.360 57.360 57.265 0.095 RESID 133 (D): CB 41.823 41.823 40.298 1.525 RESID 133 (D): H 8.490 8.490 8.704 -0.214 RESID 134 (F): N 119.914 119.914 121.365 -1.451 RESID 134 (F): HA 4.610 4.610 4.120 0.490 RESID 134 (F): C 177.300 177.300 176.871 0.429 RESID 134 (F): CA 59.538 59.538 60.989 -1.451 RESID 134 (F): CB 39.200 39.200 39.194 0.006 RESID 134 (F): H 7.787 7.787 8.176 -0.389 RESID 135 (R): N 119.794 119.794 120.430 -0.636 RESID 135 (R): HA 3.350 3.350 3.793 -0.443 RESID 135 (R): C 177.370 177.370 178.091 -0.721 RESID 135 (R): CA 60.376 60.376 60.118 0.258 RESID 135 (R): CB 30.396 30.396 30.030 0.366 RESID 135 (R): H 9.087 9.087 8.466 0.621 RESID 136 (R): N 114.554 114.554 118.735 -4.181 RESID 136 (R): HA 3.820 3.820 3.991 -0.171 RESID 136 (R): C 178.950 178.950 178.683 0.267 RESID 136 (R): CA 59.300 59.300 59.448 -0.148 RESID 136 (R): CB 30.217 30.217 30.012 0.205 RESID 136 (R): H 7.747 7.747 8.396 -0.649 RESID 137 (K): N 118.298 118.298 119.258 -0.960 RESID 137 (K): HA 3.900 3.900 3.982 -0.082 RESID 137 (K): C 177.980 177.980 178.786 -0.806 RESID 137 (K): CA 60.395 60.395 59.413 0.982 RESID 137 (K): CB 32.447 32.447 32.241 0.206 RESID 137 (K): H 7.154 7.154 7.544 -0.390 RESID 138 (L): N 117.159 117.159 118.822 -1.663 RESID 138 (L): HA 3.420 3.420 3.813 -0.393 RESID 138 (L): C 179.100 179.100 178.535 0.565 RESID 138 (L): CA 57.231 57.231 56.877 0.353 RESID 138 (L): CB 42.328 42.328 41.706 0.622 RESID 138 (L): H 7.709 7.709 7.746 -0.037 RESID 139 (L): N 115.158 115.158 117.142 -1.984 RESID 139 (L): HA 4.150 4.150 4.095 0.055 RESID 139 (L): C 177.600 177.600 178.439 -0.839 RESID 139 (L): CA 55.529 55.529 56.785 -1.256 RESID 139 (L): CB 41.744 41.744 41.907 -0.164 RESID 139 (L): H 7.507 7.507 8.208 -0.701 RESID 140 (K): N 120.256 120.256 118.922 1.334 RESID 140 (K): HA 4.110 4.110 4.068 0.042 RESID 140 (K): C 175.800 175.800 176.987 -1.187 RESID 140 (K): CA 57.052 57.052 57.246 -0.194 RESID 140 (K): CB 32.646 32.646 32.812 -0.166 RESID 140 (K): H 7.304 7.304 7.508 -0.204 N HA C CA CB H RESID 5 (A): 4.033 -0.286 ----- 1.068 -1.170 0.022 RESID 6 (S): ----- -0.171 ----- 1.044 -0.673 ----- RESID 7 (S): ----- -0.178 ----- -0.529 0.899 ----- RESID 8 (C): ----- 0.113 -0.042 -0.163 0.880 ----- RESID 9 (A): -5.080 -0.400 0.714 1.312 -0.033 -0.566 RESID 10 (V): -2.940 -0.082 -1.148 0.563 0.638 -0.193 RESID 11 (Q): 1.957 0.082 -0.022 -0.330 1.776 0.094 RESID 12 (V): -0.304 0.198 -0.594 -0.098 2.254 0.224 RESID 13 (K): 0.585 -0.160 -0.708 0.157 1.462 -0.251 RESID 14 (L): -5.112 -0.251 -0.664 -0.200 1.965 -0.258 RESID 15 (E): -2.413 -0.539 -1.309 1.169 -0.726 -0.112 RESID 16 (L): -3.128 -0.181 -1.466 0.349 3.759 0.696 RESID 17 (G): -2.711 ----- -1.104 2.557 ----- -1.577 RESID 18 (H): -6.694 0.352 -0.322 0.202 1.456 -0.402 RESID 19 (R): -3.822 -0.159 1.312 -0.462 0.989 0.565 RESID 20 (A): -6.570 0.591 -0.002 1.077 2.096 -0.737 RESID 21 (Q): -3.353 0.227 ----- -0.099 0.047 0.467 RESID 22 (V): ----- -0.715 1.178 2.647 -2.666 ----- RESID 23 (R): 0.567 -0.459 ----- 0.920 1.188 -0.128 RESID 24 (K): ----- -0.153 0.741 0.843 -0.639 ----- RESID 25 (K): -3.579 0.090 ----- -0.492 2.223 -0.026 RESID 26 (P): ----- 0.234 0.477 -0.533 0.016 ----- RESID 27 (T): -2.979 0.249 0.270 -0.020 1.452 0.187 RESID 28 (V): 2.299 -0.104 1.020 0.443 -0.274 0.334 RESID 29 (E): -3.959 -0.190 -0.307 1.672 -0.538 -0.016 RESID 30 (G): -1.402 ----- 0.956 -0.780 ----- 0.250 RESID 31 (F): 0.240 -0.124 0.135 1.423 -3.850 -0.107 RESID 32 (T): -3.889 -0.067 0.858 -0.166 0.761 -1.099 RESID 33 (H): 1.217 -0.029 0.150 1.321 2.232 0.346 RESID 34 (D): -2.277 -0.063 -0.106 -0.490 -0.359 -0.199 RESID 35 (W): -2.329 -0.076 1.182 0.684 1.720 0.380 RESID 36 (M): -3.137 -0.193 -1.069 1.089 -0.728 0.336 RESID 37 (V): 3.977 0.112 -2.198 -1.071 1.833 0.505 RESID 38 (F): 1.317 -0.107 -0.663 0.721 0.355 -0.469 RESID 39 (V): -1.434 -0.978 0.001 1.895 0.005 -0.496 RESID 40 (R): 2.128 -0.080 -1.147 -0.574 0.785 1.143 RESID 41 (G): 0.898 ----- ----- 0.939 ----- 0.886 RESID 42 (P): ----- 0.072 0.777 -0.839 0.250 ----- RESID 43 (E): 0.016 -0.002 0.887 0.510 0.868 0.157 RESID 44 (H): 2.178 0.216 0.785 0.616 0.376 0.159 RESID 45 (S): 0.925 0.091 -0.555 0.386 -0.511 0.287 RESID 46 (N): 2.938 0.311 0.691 -0.990 -0.411 0.722 RESID 47 (I): -3.665 -0.109 -0.804 1.287 -1.188 -0.476 RESID 48 (Q): 2.413 0.037 -1.011 -0.026 -0.881 0.297 RESID 49 (H): -2.274 0.279 -0.297 -0.913 1.361 -0.472 RESID 50 (F): -1.360 0.416 -1.030 -0.544 1.107 0.070 RESID 51 (V): 6.585 -0.237 -1.118 0.001 0.590 -0.340 RESID 52 (E): 1.373 -0.516 0.029 0.665 -0.357 0.225 RESID 53 (K): -8.362 0.027 -1.952 -0.512 -1.643 -0.325 RESID 54 (V): -1.497 -0.077 -0.167 0.872 -1.335 -0.067 RESID 55 (V): 5.174 -0.468 0.395 1.235 -1.735 0.697 RESID 56 (F): -1.229 -0.175 -0.924 0.478 0.346 0.148 RESID 57 (H): -1.185 -0.108 -0.440 -1.358 1.977 0.324 RESID 58 (L): -2.435 -0.157 -2.552 0.906 -1.529 0.306 RESID 59 (H): 0.425 ----- -1.371 3.368 0.217 -2.830 RESID 60 (E): -4.911 -0.061 -1.781 0.034 -0.191 -0.577 RESID 61 (S): 3.847 -0.116 ----- 0.559 -0.408 0.686 RESID 62 (F): 1.483 -0.140 ----- 1.308 -0.572 0.439 RESID 63 (P): ----- -0.043 0.352 -0.781 0.030 ----- RESID 64 (R): -4.822 -0.037 ----- -0.324 0.884 0.259 RESID 65 (P): ----- -0.377 -0.980 1.286 -0.425 ----- RESID 66 (K): -0.916 0.159 -0.214 0.021 -1.085 -0.328 RESID 67 (R): -0.681 0.069 -0.688 -0.294 -0.215 0.267 RESID 68 (V): 3.372 -0.725 0.883 1.327 0.491 0.487 RESID 69 (C): -0.235 0.221 ----- -0.036 -0.244 0.320 RESID 70 (K): 1.458 -0.157 -2.103 0.049 -0.469 0.329 RESID 71 (D): -5.376 0.346 ----- -2.561 3.321 -0.591 RESID 72 (P): ----- -0.990 ----- -2.105 -0.805 ----- RESID 73 (P): ----- 0.143 -1.826 -2.058 2.421 ----- RESID 74 (Y): 0.552 0.437 -2.431 -3.146 -1.208 0.625 RESID 75 (K): 1.523 -0.021 -1.231 0.581 -1.264 -0.289 RESID 76 (V): -2.264 -0.343 -0.625 1.451 0.721 -0.493 RESID 77 (E): -0.261 0.044 -0.543 0.175 1.008 -0.476 RESID 78 (E): 1.911 -0.108 1.831 0.022 3.465 -0.118 RESID 79 (S): -3.342 0.027 -1.114 1.536 0.322 -0.748 RESID 80 (G): -4.756 ----- 0.616 0.283 ----- 0.203 RESID 81 (Y): -0.668 0.336 0.067 -1.756 0.316 0.748 RESID 82 (A): 0.148 -0.092 ----- -0.240 1.205 0.064 RESID 83 (G): -0.828 ----- -1.067 0.252 ----- -0.032 RESID 84 (F): -3.664 0.062 -1.084 0.045 -1.284 -0.670 RESID 85 (I): -4.031 0.294 ----- -1.401 -1.781 -0.156 RESID 86 (L): -20.897 -0.056 ----- 2.222 0.059 1.136 RESID 87 (P): ----- 0.517 -0.429 -0.106 0.413 ----- RESID 88 (I): -0.993 0.262 1.046 0.165 2.366 0.525 RESID 89 (E): -4.177 0.074 -1.583 -0.450 2.430 0.724 RESID 90 (V): -0.445 0.262 0.360 -0.390 -0.290 0.528 RESID 91 (Y): -2.104 -0.144 1.151 -0.540 0.566 -0.427 RESID 92 (F): -0.616 0.362 ----- 1.228 -0.491 -0.424 RESID 93 (K): 0.112 0.030 -0.808 -0.800 -0.078 -0.419 RESID 94 (N): -3.989 -0.379 ----- -1.213 -2.023 -0.274 RESID 95 (K): ----- -0.269 -0.013 -0.560 -0.564 ----- RESID 96 (E): -2.340 0.163 -2.745 -1.077 0.921 -0.727 RESID 97 (E): -4.170 0.332 ----- -1.659 0.421 -0.546 RESID 98 (P): ----- 0.739 -1.016 -1.994 2.126 ----- RESID 99 (R): 2.192 0.101 0.216 0.348 -0.066 -0.075 RESID 100 (K): -3.612 0.035 -0.469 -0.684 -0.949 0.311 RESID 101 (V): -2.510 -0.120 -1.469 0.124 -0.550 -0.022 RESID 102 (R): 1.250 0.328 -0.555 -1.048 1.200 -0.115 RESID 103 (F): -2.789 -0.011 -0.680 0.839 1.963 0.203 RESID 104 (D): -1.978 0.143 -0.005 -0.423 -0.280 0.009 RESID 105 (Y): 4.043 -0.592 -0.311 2.010 -0.077 -0.121 RESID 106 (D): -0.159 -0.108 -1.290 -0.315 -2.054 -0.519 RESID 107 (L): 3.970 -0.759 -2.563 -0.668 -1.918 0.090 RESID 108 (F): -2.294 -0.223 0.622 -0.516 -0.722 -1.158 RESID 109 (L): -1.549 -0.348 ----- -1.239 -2.440 0.172 RESID 111 (L): ----- 0.049 -0.261 -0.490 1.262 ----- RESID 112 (E): -0.521 -0.040 ----- 0.821 0.053 0.050 RESID 113 (G): ----- ----- -0.554 -0.307 ----- ----- RESID 114 (H): 1.449 -0.037 ----- 0.906 -1.068 -0.166 RESID 115 (P): ----- 0.624 ----- -0.867 -0.440 ----- RESID 116 (P): ----- 0.872 0.401 ----- -0.139 ----- RESID 117 (V): 7.430 -0.478 ----- 1.647 -0.521 0.807 RESID 118 (N): ----- -0.172 -1.103 0.277 -0.628 ----- RESID 119 (H): -1.159 -0.286 0.400 1.820 0.718 0.334 RESID 120 (L): 3.675 0.429 -1.541 0.423 1.696 -1.002 RESID 121 (R): 7.225 0.128 -0.227 -0.534 0.258 1.648 RESID 122 (C): 1.761 -0.378 0.538 2.048 -1.718 0.302 RESID 123 (E): 0.628 0.283 -0.513 -0.498 0.385 0.091 RESID 124 (K): -4.018 -0.050 -0.491 0.072 0.443 0.123 RESID 125 (L): -2.692 0.165 -0.292 -0.138 1.445 -0.010 RESID 126 (T): -2.675 0.052 -0.454 -0.079 0.795 -0.075 RESID 127 (F): -0.878 -0.114 0.526 1.400 -0.582 -0.136 RESID 128 (N): 0.998 0.072 ----- 0.709 0.607 0.160 RESID 129 (N): ----- 0.200 ----- -0.302 0.324 ----- RESID 130 (P): ----- 0.233 1.566 0.360 -0.331 ----- RESID 131 (T): 1.566 -0.005 -0.752 -0.043 -0.122 0.970 RESID 132 (E): -2.817 0.022 0.429 -0.218 -0.325 -0.220 RESID 133 (D): -2.129 -0.040 -0.779 0.095 1.525 -0.214 RESID 134 (F): -1.451 0.490 0.429 -1.451 0.006 -0.389 RESID 135 (R): -0.636 -0.443 -0.721 0.258 0.366 0.621 RESID 136 (R): -4.181 -0.171 0.267 -0.148 0.205 -0.649 RESID 137 (K): -0.960 -0.082 -0.806 0.982 0.206 -0.390 RESID 138 (L): -1.663 -0.393 0.565 0.353 0.622 -0.037 RESID 139 (L): -1.984 0.055 -0.839 -1.256 -0.164 -0.701 RESID 140 (K): 1.334 0.042 -1.187 -0.194 -0.166 -0.204 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 114 Average Difference: 1.010 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 140 Average Difference: 0.037 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 110 Average Difference: 0.369 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 135 Average Difference: -0.115 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 130 Average Difference: -0.192 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 114 Average Difference: 0.014 +/- 0.574 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.027 -0.227 RESID 4 (M): CA 55.350 55.350 55.040 0.310 RESID 4 (M): CB 32.880 32.880 30.713 2.167 RESID 5 (A): N 125.230 125.230 128.543 -3.313 RESID 5 (A): HA 4.350 4.350 3.931 0.419 RESID 5 (A): CA 52.430 52.430 54.153 -1.723 RESID 5 (A): CB 19.370 19.370 17.299 2.071 RESID 5 (A): H 8.320 8.320 8.520 -0.200 RESID 6 (S): HA 4.490 4.490 4.601 -0.111 RESID 6 (S): CA 58.200 58.200 57.165 1.035 RESID 6 (S): CB 63.700 63.700 64.528 -0.828 RESID 7 (S): HA 4.530 4.530 4.598 -0.068 RESID 7 (S): CA 58.200 58.200 58.900 -0.700 RESID 7 (S): CB 63.700 63.700 62.632 1.068 RESID 8 (C): HA 4.610 4.610 4.615 -0.005 RESID 8 (C): C 173.500 173.500 173.845 -0.345 RESID 8 (C): CA 58.340 58.340 56.261 2.079 RESID 8 (C): CB 28.490 28.490 28.605 -0.115 RESID 9 (A): N 124.700 124.700 127.725 -3.025 RESID 9 (A): HA 4.790 4.790 5.152 -0.362 RESID 9 (A): C 177.400 177.400 176.659 0.741 RESID 9 (A): CA 52.070 52.070 50.759 1.311 RESID 9 (A): CB 20.629 20.629 20.344 0.285 RESID 9 (A): H 7.960 7.960 8.384 -0.424 RESID 10 (V): N 120.124 120.124 123.263 -3.139 RESID 10 (V): HA 4.290 4.290 4.239 0.051 RESID 10 (V): C 173.900 173.900 174.997 -1.097 RESID 10 (V): CA 61.550 61.550 61.259 0.291 RESID 10 (V): CB 34.900 34.900 33.261 1.639 RESID 10 (V): H 8.424 8.424 8.507 -0.083 RESID 11 (Q): N 125.818 125.818 124.545 1.273 RESID 11 (Q): HA 5.560 5.560 5.338 0.222 RESID 11 (Q): C 175.400 175.400 175.430 -0.030 RESID 11 (Q): CA 54.123 54.123 54.204 -0.081 RESID 11 (Q): CB 32.029 32.029 30.625 1.404 RESID 11 (Q): H 8.636 8.636 8.417 0.219 RESID 12 (V): N 119.106 119.106 118.621 0.485 RESID 12 (V): HA 4.630 4.630 4.347 0.283 RESID 12 (V): C 173.800 173.800 174.669 -0.869 RESID 12 (V): CA 59.800 59.800 59.867 -0.067 RESID 12 (V): CB 35.711 35.711 33.485 2.226 RESID 12 (V): H 8.827 8.827 8.630 0.197 RESID 13 (K): N 121.700 121.700 121.720 -0.020 RESID 13 (K): HA 5.200 5.200 5.393 -0.193 RESID 13 (K): C 175.030 175.030 175.501 -0.471 RESID 13 (K): CA 55.430 55.430 55.245 0.185 RESID 13 (K): CB 35.920 35.920 35.062 0.857 RESID 13 (K): H 8.234 8.234 8.543 -0.309 RESID 14 (L): N 119.100 119.100 124.008 -4.908 RESID 14 (L): HA 4.950 4.950 5.266 -0.316 RESID 14 (L): C 175.110 175.110 175.574 -0.464 RESID 14 (L): CA 53.357 53.357 53.279 0.078 RESID 14 (L): CB 46.921 46.921 45.456 1.465 RESID 14 (L): H 8.840 8.840 9.166 -0.326 RESID 15 (E): N 120.978 120.978 123.616 -2.638 RESID 15 (E): HA 4.990 4.990 5.376 -0.386 RESID 15 (E): C 173.800 173.800 175.341 -1.541 RESID 15 (E): CA 55.428 55.428 54.300 1.128 RESID 15 (E): CB 31.826 31.826 32.367 -0.541 RESID 15 (E): H 9.181 9.181 9.187 -0.006 RESID 16 (L): N 124.438 124.438 128.053 -3.615 RESID 16 (L): HA 5.110 5.110 5.239 -0.129 RESID 16 (L): C 174.700 174.700 176.064 -1.364 RESID 16 (L): CA 53.076 53.076 53.013 0.063 RESID 16 (L): CB 44.892 44.892 41.241 3.651 RESID 16 (L): H 8.891 8.891 8.372 0.519 RESID 17 (G): N 108.067 108.067 110.918 -2.851 RESID 17 (G): C 170.350 170.350 171.790 -1.440 RESID 17 (G): CA 46.984 46.984 44.983 2.001 RESID 17 (G): H 7.227 7.227 8.903 -1.676 RESID 18 (H): N 111.200 111.200 116.405 -5.205 RESID 18 (H): HA 5.620 5.620 4.990 0.630 RESID 18 (H): C 172.400 172.400 172.576 -0.176 RESID 18 (H): CA 54.940 54.940 54.936 0.004 RESID 18 (H): CB 34.160 34.160 32.226 1.934 RESID 18 (H): H 8.150 8.150 8.473 -0.323 RESID 19 (R): N 117.800 117.800 120.182 -2.382 RESID 19 (R): HA 5.100 5.100 5.048 0.052 RESID 19 (R): C 175.800 175.800 174.220 1.580 RESID 19 (R): CA 53.500 53.500 54.046 -0.546 RESID 19 (R): CB 34.650 34.650 34.083 0.567 RESID 19 (R): H 9.010 9.010 8.503 0.507 RESID 20 (A): N 120.390 120.390 125.679 -5.289 RESID 20 (A): HA 5.540 5.540 5.231 0.309 RESID 20 (A): C 175.800 175.800 175.097 0.703 RESID 20 (A): CA 51.590 51.590 50.628 0.962 RESID 20 (A): CB 23.750 23.750 22.417 1.333 RESID 20 (A): H 8.070 8.070 8.810 -0.740 RESID 21 (Q): N 121.790 121.790 122.375 -0.585 RESID 21 (Q): HA 5.230 5.230 5.009 0.221 RESID 21 (Q): CA 54.330 54.330 53.497 0.833 RESID 21 (Q): CB 32.900 32.900 32.349 0.551 RESID 21 (Q): H 9.240 9.240 8.265 0.975 RESID 22 (V): HA 3.630 3.630 4.463 -0.833 RESID 22 (V): C 176.500 176.500 175.443 1.057 RESID 22 (V): CA 63.030 63.030 59.800 3.230 RESID 22 (V): CB 31.600 31.600 34.178 -2.579 RESID 23 (R): N 127.840 127.840 123.735 4.105 RESID 23 (R): HA 4.130 4.130 4.660 -0.530 RESID 23 (R): CA 56.200 56.200 54.623 1.577 RESID 23 (R): CB 32.150 32.150 31.304 0.846 RESID 23 (R): H 8.720 8.720 8.571 0.149 RESID 24 (K): HA 4.040 4.040 4.170 -0.130 RESID 24 (K): C 176.960 176.960 176.131 0.829 RESID 24 (K): CA 58.800 58.800 57.888 0.912 RESID 24 (K): CB 32.060 32.060 32.489 -0.429 RESID 25 (K): N 115.870 115.870 118.864 -2.994 RESID 25 (K): HA 4.830 4.830 4.736 0.094 RESID 25 (K): CA 52.960 52.960 53.711 -0.751 RESID 25 (K): CB 35.080 35.080 33.651 1.429 RESID 25 (K): H 7.720 7.720 7.625 0.095 RESID 26 (P): HA 4.830 4.830 4.625 0.205 RESID 26 (P): C 177.400 177.400 177.240 0.160 RESID 26 (P): CA 62.650 62.650 63.008 -0.358 RESID 26 (P): CB 32.390 32.390 32.185 0.205 RESID 27 (T): N 111.270 111.270 115.701 -4.431 RESID 27 (T): HA 4.530 4.530 4.270 0.260 RESID 27 (T): C 177.300 177.300 176.820 0.480 RESID 27 (T): CA 61.300 61.300 60.912 0.388 RESID 27 (T): CB 71.460 71.460 69.875 1.585 RESID 27 (T): H 8.380 8.380 8.184 0.196 RESID 28 (V): N 121.170 121.170 119.107 2.063 RESID 28 (V): HA 3.883 3.883 3.931 -0.048 RESID 28 (V): C 177.030 177.030 176.001 1.029 RESID 28 (V): CA 65.200 65.200 64.708 0.492 RESID 28 (V): CB 31.400 31.400 31.583 -0.183 RESID 28 (V): H 8.910 8.910 8.485 0.425 RESID 29 (E): N 116.800 116.800 120.413 -3.613 RESID 29 (E): HA 3.920 3.920 4.104 -0.184 RESID 29 (E): C 176.200 176.200 176.596 -0.396 RESID 29 (E): CA 57.250 57.250 55.450 1.800 RESID 29 (E): CB 28.170 28.170 28.250 -0.080 RESID 29 (E): H 7.990 7.990 7.914 0.076 RESID 30 (G): N 105.500 105.500 107.846 -2.346 RESID 30 (G): C 174.900 174.900 173.870 1.030 RESID 30 (G): CA 44.460 44.460 45.364 -0.904 RESID 30 (G): H 7.950 7.950 7.653 0.297 RESID 31 (F): N 119.300 119.300 118.567 0.733 RESID 31 (F): HA 4.760 4.760 4.919 -0.159 RESID 31 (F): C 176.400 176.400 176.136 0.264 RESID 31 (F): CA 55.900 55.900 54.575 1.325 RESID 31 (F): CB 35.500 35.500 39.895 -4.395 RESID 31 (F): H 7.520 7.520 7.488 0.032 RESID 32 (T): N 112.300 112.300 115.610 -3.310 RESID 32 (T): HA 4.330 4.330 4.409 -0.079 RESID 32 (T): C 175.200 175.200 174.331 0.869 RESID 32 (T): CA 62.780 62.780 62.912 -0.132 RESID 32 (T): CB 70.350 70.350 69.859 0.491 RESID 32 (T): H 7.770 7.770 8.875 -1.105 RESID 33 (H): N 121.900 121.900 120.809 1.091 RESID 33 (H): HA 5.500 5.500 5.361 0.139 RESID 33 (H): C 173.880 173.880 173.464 0.416 RESID 33 (H): CA 56.780 56.780 55.758 1.022 RESID 33 (H): CB 35.640 35.640 33.138 2.502 RESID 33 (H): H 9.110 9.110 8.710 0.400 RESID 34 (D): N 120.300 120.300 123.069 -2.769 RESID 34 (D): HA 5.400 5.400 5.443 -0.043 RESID 34 (D): C 175.100 175.100 175.445 -0.345 RESID 34 (D): CA 53.310 53.310 53.631 -0.321 RESID 34 (D): CB 43.000 43.000 42.541 0.459 RESID 34 (D): H 8.810 8.810 8.857 -0.047 RESID 35 (W): N 119.800 119.800 121.827 -2.027 RESID 35 (W): HA 5.730 5.730 5.720 0.010 RESID 35 (W): C 174.900 174.900 173.706 1.194 RESID 35 (W): CA 54.900 54.900 54.164 0.736 RESID 35 (W): CB 34.670 34.670 32.853 1.817 RESID 35 (W): H 9.250 9.250 8.701 0.549 RESID 36 (M): N 120.980 120.980 123.420 -2.440 RESID 36 (M): HA 5.750 5.750 5.862 -0.112 RESID 36 (M): C 173.700 173.700 174.674 -0.974 RESID 36 (M): CA 54.830 54.830 53.777 1.053 RESID 36 (M): CB 35.220 35.220 36.037 -0.817 RESID 36 (M): H 9.080 9.080 8.972 0.108 RESID 37 (V): N 126.220 126.220 122.057 4.163 RESID 37 (V): HA 5.310 5.310 5.057 0.253 RESID 37 (V): C 172.300 172.300 174.443 -2.143 RESID 37 (V): CA 58.540 58.540 59.569 -1.028 RESID 37 (V): CB 35.070 35.070 33.260 1.810 RESID 37 (V): H 9.080 9.080 8.842 0.238 RESID 38 (F): N 120.640 120.640 118.429 2.211 RESID 38 (F): HA 5.970 5.970 6.052 -0.082 RESID 38 (F): C 172.960 172.960 173.661 -0.701 RESID 38 (F): CA 56.130 56.130 55.396 0.734 RESID 38 (F): CB 43.000 43.000 42.501 0.499 RESID 38 (F): H 8.320 8.320 8.617 -0.297 RESID 39 (V): N 116.500 116.500 117.660 -1.160 RESID 39 (V): HA 5.010 5.010 5.825 -0.815 RESID 39 (V): C 174.700 174.700 174.998 -0.298 RESID 39 (V): CA 61.640 61.640 60.118 1.522 RESID 39 (V): CB 35.400 35.400 34.709 0.691 RESID 39 (V): H 8.580 8.580 9.062 -0.482 RESID 40 (R): N 124.100 124.100 124.959 -0.859 RESID 40 (R): HA 5.080 5.080 5.056 0.024 RESID 40 (R): C 173.800 173.800 175.531 -1.731 RESID 40 (R): CA 54.300 54.300 53.640 0.660 RESID 40 (R): CB 33.580 33.580 34.589 -1.008 RESID 40 (R): H 9.880 9.880 9.045 0.835 RESID 41 (G): N 107.640 107.640 107.905 -0.265 RESID 41 (G): CA 43.970 43.970 42.732 1.238 RESID 41 (G): H 8.910 8.910 8.290 0.620 RESID 42 (P): HA 4.490 4.490 4.388 0.102 RESID 42 (P): C 177.300 177.300 175.923 1.377 RESID 42 (P): CA 62.440 62.440 63.314 -0.874 RESID 42 (P): CB 32.110 32.110 31.468 0.642 RESID 43 (E): N 121.050 121.050 123.941 -2.891 RESID 43 (E): HA 3.790 3.790 4.020 -0.230 RESID 43 (E): C 176.110 176.110 175.965 0.145 RESID 43 (E): CA 57.850 57.850 57.726 0.124 RESID 43 (E): CB 27.850 27.850 27.188 0.662 RESID 43 (E): H 9.060 9.060 9.065 -0.005 RESID 44 (H): N 114.100 114.100 112.336 1.764 RESID 44 (H): HA 4.351 4.351 4.145 0.206 RESID 44 (H): C 175.170 175.170 174.046 1.124 RESID 44 (H): CA 57.650 57.650 57.343 0.307 RESID 44 (H): CB 28.370 28.370 29.491 -1.121 RESID 44 (H): H 8.420 8.420 8.746 -0.326 RESID 45 (S): N 115.540 115.540 117.565 -2.025 RESID 45 (S): HA 4.560 4.560 4.301 0.259 RESID 45 (S): C 173.700 173.700 173.760 -0.060 RESID 45 (S): CA 58.710 58.710 59.484 -0.774 RESID 45 (S): CB 64.500 64.500 64.004 0.496 RESID 45 (S): H 7.870 7.870 7.550 0.320 RESID 46 (N): N 123.900 123.900 123.774 0.126 RESID 46 (N): HA 5.120 5.120 4.590 0.530 RESID 46 (N): C 176.300 176.300 175.723 0.577 RESID 46 (N): CA 52.690 52.690 54.008 -1.317 RESID 46 (N): CB 38.730 38.730 39.102 -0.372 RESID 46 (N): H 9.480 9.480 8.658 0.822 RESID 47 (I): N 115.240 115.240 117.885 -2.645 RESID 47 (I): HA 3.940 3.940 3.983 -0.043 RESID 47 (I): C 176.000 176.000 177.063 -1.063 RESID 47 (I): CA 63.200 63.200 61.978 1.222 RESID 47 (I): CB 36.700 36.700 37.781 -1.081 RESID 47 (I): H 8.170 8.170 8.313 -0.143 RESID 48 (Q): N 123.200 123.200 121.230 1.970 RESID 48 (Q): HA 4.280 4.280 4.107 0.173 RESID 48 (Q): C 175.670 175.670 177.087 -1.417 RESID 48 (Q): CA 57.900 57.900 58.795 -0.895 RESID 48 (Q): CB 26.990 26.990 27.951 -0.961 RESID 48 (Q): H 8.850 8.850 8.541 0.309 RESID 49 (H): N 115.400 115.400 116.352 -0.952 RESID 49 (H): HA 4.570 4.570 4.314 0.256 RESID 49 (H): C 176.380 176.380 177.011 -0.631 RESID 49 (H): CA 58.750 58.750 59.157 -0.407 RESID 49 (H): CB 31.620 31.620 30.087 1.533 RESID 49 (H): H 7.400 7.400 7.898 -0.498 RESID 50 (F): N 109.800 109.800 111.834 -2.034 RESID 50 (F): HA 5.230 5.230 4.862 0.368 RESID 50 (F): C 173.800 173.800 174.637 -0.837 RESID 50 (F): CA 56.660 56.660 57.013 -0.353 RESID 50 (F): CB 41.000 41.000 40.144 0.856 RESID 50 (F): H 7.570 7.570 7.493 0.077 RESID 51 (V): N 127.810 127.810 121.678 6.132 RESID 51 (V): HA 4.370 4.370 4.571 -0.201 RESID 51 (V): C 174.500 174.500 175.550 -1.050 RESID 51 (V): CA 63.000 63.000 62.807 0.193 RESID 51 (V): CB 33.280 33.280 32.608 0.672 RESID 51 (V): H 7.810 7.810 8.056 -0.246 RESID 52 (E): N 130.700 130.700 129.696 1.004 RESID 52 (E): HA 3.980 3.980 4.403 -0.423 RESID 52 (E): C 175.400 175.400 175.526 -0.126 RESID 52 (E): CA 58.000 58.000 57.846 0.154 RESID 52 (E): CB 31.580 31.580 31.581 -0.001 RESID 52 (E): H 9.380 9.380 9.112 0.268 RESID 53 (K): N 109.200 109.200 115.760 -6.560 RESID 53 (K): HA 4.800 4.800 4.796 0.004 RESID 53 (K): C 172.300 172.300 174.635 -2.335 RESID 53 (K): CA 54.840 54.840 55.079 -0.239 RESID 53 (K): CB 34.250 34.250 35.389 -1.139 RESID 53 (K): H 7.190 7.190 7.453 -0.263 RESID 54 (V): N 120.380 120.380 119.462 0.918 RESID 54 (V): HA 4.770 4.770 4.786 -0.016 RESID 54 (V): C 173.600 173.600 174.018 -0.418 RESID 54 (V): CA 61.040 61.040 60.144 0.896 RESID 54 (V): CB 34.700 34.700 35.967 -1.267 RESID 54 (V): H 8.450 8.450 8.478 -0.028 RESID 55 (V): N 126.920 126.920 121.326 5.594 RESID 55 (V): HA 4.700 4.700 5.219 -0.519 RESID 55 (V): C 173.800 173.800 173.484 0.316 RESID 55 (V): CA 60.870 60.870 59.662 1.208 RESID 55 (V): CB 34.100 34.100 35.907 -1.808 RESID 55 (V): H 9.260 9.260 8.253 1.007 RESID 56 (F): N 126.130 126.130 126.840 -0.710 RESID 56 (F): HA 4.722 4.722 4.894 -0.172 RESID 56 (F): C 174.000 174.000 174.846 -0.846 RESID 56 (F): CA 56.580 56.580 56.093 0.488 RESID 56 (F): CB 40.890 40.890 40.901 -0.011 RESID 56 (F): H 9.290 9.290 9.135 0.155 RESID 57 (H): N 124.180 124.180 125.250 -1.070 RESID 57 (H): HA 4.800 4.800 4.969 -0.169 RESID 57 (H): C 174.700 174.700 175.161 -0.461 RESID 57 (H): CA 55.320 55.320 56.472 -1.152 RESID 57 (H): CB 30.100 30.100 28.245 1.855 RESID 57 (H): H 8.690 8.690 8.332 0.358 RESID 58 (L): N 122.050 122.050 124.491 -2.441 RESID 58 (L): HA 4.310 4.310 4.453 -0.143 RESID 58 (L): C 174.400 174.400 176.967 -2.567 RESID 58 (L): CA 55.410 55.410 54.630 0.780 RESID 58 (L): CB 41.160 41.160 42.570 -1.410 RESID 58 (L): H 9.050 9.050 8.751 0.299 RESID 59 (H): N 118.510 118.510 118.036 0.474 RESID 59 (H): C 175.300 175.300 176.775 -1.475 RESID 59 (H): CA 59.110 59.110 55.923 3.187 RESID 59 (H): CB 30.930 30.930 31.123 -0.193 RESID 59 (H): H 5.160 5.160 8.153 -2.993 RESID 60 (E): N 122.190 122.190 125.209 -3.019 RESID 60 (E): HA 3.960 3.960 4.119 -0.159 RESID 60 (E): C 175.130 175.130 177.149 -2.019 RESID 60 (E): CA 59.010 59.010 59.156 -0.146 RESID 60 (E): CB 28.820 28.820 28.649 0.171 RESID 60 (E): H 7.960 7.960 8.601 -0.641 RESID 61 (S): N 116.940 116.940 113.190 3.750 RESID 61 (S): HA 4.200 4.200 4.343 -0.143 RESID 61 (S): CA 60.010 60.010 60.104 -0.094 RESID 61 (S): CB 63.140 63.140 63.528 -0.388 RESID 61 (S): H 8.540 8.540 8.438 0.102 RESID 62 (F): N 123.700 123.700 122.583 1.117 RESID 62 (F): HA 4.590 4.590 4.773 -0.183 RESID 62 (F): CA 57.400 57.400 56.031 1.369 RESID 62 (F): CB 38.400 38.400 39.154 -0.754 RESID 62 (F): H 8.640 8.640 8.148 0.492 RESID 63 (P): HA 4.410 4.410 4.531 -0.121 RESID 63 (P): C 176.400 176.400 176.390 0.010 RESID 63 (P): CA 62.600 62.600 63.458 -0.858 RESID 63 (P): CB 31.860 31.860 32.040 -0.180 RESID 64 (R): N 116.840 116.840 121.822 -4.982 RESID 64 (R): HA 4.100 4.100 4.086 0.014 RESID 64 (R): CA 55.610 55.610 55.941 -0.331 RESID 64 (R): CB 28.830 28.830 28.531 0.299 RESID 64 (R): H 8.890 8.890 8.833 0.057 RESID 65 (P): HA 3.990 3.990 4.338 -0.348 RESID 65 (P): C 175.800 175.800 176.843 -1.043 RESID 65 (P): CA 65.810 65.810 64.710 1.100 RESID 65 (P): CB 31.880 31.880 32.205 -0.325 RESID 66 (K): N 119.035 119.035 119.723 -0.688 RESID 66 (K): HA 4.610 4.610 4.482 0.128 RESID 66 (K): C 175.400 175.400 175.707 -0.307 RESID 66 (K): CA 55.453 55.453 55.473 -0.020 RESID 66 (K): CB 31.730 31.730 33.087 -1.357 RESID 66 (K): H 7.630 7.630 7.938 -0.308 RESID 67 (R): N 127.394 127.394 128.162 -0.768 RESID 67 (R): HA 4.740 4.740 4.658 0.082 RESID 67 (R): C 174.500 174.500 175.097 -0.597 RESID 67 (R): CA 52.800 52.800 52.809 -0.010 RESID 67 (R): CB 29.714 29.714 30.191 -0.477 RESID 67 (R): H 8.855 8.855 8.702 0.153 RESID 68 (V): N 124.388 124.388 121.880 2.508 RESID 68 (V): HA 4.580 4.580 5.216 -0.636 RESID 68 (V): C 176.850 176.850 175.775 1.075 RESID 68 (V): CA 62.073 62.073 60.181 1.892 RESID 68 (V): CB 33.604 33.604 33.090 0.513 RESID 68 (V): H 8.681 8.681 8.436 0.245 RESID 69 (C): N 127.080 127.080 128.043 -0.963 RESID 69 (C): HA 5.070 5.070 4.847 0.223 RESID 69 (C): CA 58.346 58.346 57.752 0.594 RESID 69 (C): CB 30.170 30.170 29.817 0.353 RESID 69 (C): H 9.455 9.455 9.060 0.395 RESID 70 (K): N 125.480 125.480 126.883 -1.403 RESID 70 (K): HA 4.490 4.490 4.655 -0.165 RESID 70 (K): C 174.300 174.300 176.483 -2.183 RESID 70 (K): CA 57.360 57.360 57.175 0.185 RESID 70 (K): CB 33.170 33.170 33.507 -0.337 RESID 70 (K): H 9.050 9.050 8.524 0.526 RESID 71 (D): N 116.940 116.940 121.219 -4.279 RESID 71 (D): HA 5.100 5.100 4.795 0.305 RESID 71 (D): CA 51.080 51.080 52.495 -1.415 RESID 71 (D): CB 43.380 43.380 41.469 1.911 RESID 71 (D): H 7.620 7.620 7.939 -0.319 RESID 72 (P): HA 3.260 3.260 4.173 -0.913 RESID 72 (P): CA 60.650 60.650 63.071 -2.421 RESID 72 (P): CB 30.040 30.040 30.479 -0.439 RESID 73 (P): HA 4.100 4.100 3.941 0.159 RESID 73 (P): C 174.700 174.700 176.440 -1.740 RESID 73 (P): CA 61.690 61.690 63.799 -2.109 RESID 73 (P): CB 34.040 34.040 31.574 2.466 RESID 74 (Y): N 125.400 125.400 124.563 0.837 RESID 74 (Y): HA 4.850 4.850 4.431 0.419 RESID 74 (Y): C 172.900 172.900 175.408 -2.508 RESID 74 (Y): CA 55.670 55.670 58.489 -2.819 RESID 74 (Y): CB 35.400 35.400 36.637 -1.237 RESID 74 (Y): H 8.960 8.960 8.358 0.602 RESID 75 (K): N 121.400 121.400 119.643 1.757 RESID 75 (K): HA 5.590 5.590 5.567 0.023 RESID 75 (K): C 173.800 173.800 175.067 -1.267 RESID 75 (K): CA 54.650 54.650 53.973 0.677 RESID 75 (K): CB 35.890 35.890 37.124 -1.234 RESID 75 (K): H 7.670 7.670 7.937 -0.267 RESID 76 (V): N 119.800 119.800 122.556 -2.756 RESID 76 (V): HA 3.890 3.890 4.234 -0.344 RESID 76 (V): C 173.900 173.900 174.584 -0.684 RESID 76 (V): CA 61.730 61.730 60.674 1.056 RESID 76 (V): CB 35.540 35.540 34.730 0.810 RESID 76 (V): H 8.180 8.180 8.681 -0.501 RESID 77 (E): N 126.190 126.190 126.451 -0.261 RESID 77 (E): HA 4.950 4.950 5.007 -0.057 RESID 77 (E): C 174.700 174.700 175.339 -0.639 RESID 77 (E): CA 54.940 54.940 55.042 -0.102 RESID 77 (E): CB 31.550 31.550 31.608 -0.058 RESID 77 (E): H 8.270 8.270 8.721 -0.451 RESID 78 (E): N 126.180 126.180 124.176 2.004 RESID 78 (E): HA 4.450 4.450 4.591 -0.141 RESID 78 (E): C 175.400 175.400 173.569 1.831 RESID 78 (E): CA 54.000 54.000 53.640 0.360 RESID 78 (E): CB 37.100 37.100 33.803 3.297 RESID 78 (E): H 7.870 7.870 7.834 0.036 RESID 79 (S): N 112.109 112.109 114.661 -2.552 RESID 79 (S): HA 5.560 5.560 5.585 -0.025 RESID 79 (S): C 172.490 172.490 173.439 -0.949 RESID 79 (S): CA 57.754 57.754 56.300 1.454 RESID 79 (S): CB 65.861 65.861 65.566 0.295 RESID 79 (S): H 7.714 7.714 8.396 -0.682 RESID 80 (G): N 106.048 106.048 110.991 -4.943 RESID 80 (G): C 172.630 172.630 171.993 0.637 RESID 80 (G): CA 45.700 45.700 45.150 0.550 RESID 80 (G): H 8.828 8.828 8.957 -0.129 RESID 81 (Y): N 115.280 115.280 113.091 2.189 RESID 81 (Y): HA 5.680 5.680 5.271 0.409 RESID 81 (Y): C 174.100 174.100 174.330 -0.230 RESID 81 (Y): CA 55.500 55.500 57.041 -1.541 RESID 81 (Y): CB 41.000 41.000 40.021 0.979 RESID 81 (Y): H 8.770 8.770 8.025 0.745 RESID 82 (A): N 122.350 122.350 122.877 -0.527 RESID 82 (A): HA 4.440 4.440 4.482 -0.042 RESID 82 (A): CA 51.040 51.040 51.628 -0.588 RESID 82 (A): CB 22.400 22.400 20.714 1.686 RESID 82 (A): H 7.160 7.160 7.216 -0.056 RESID 83 (G): N 107.100 107.100 109.576 -2.476 RESID 83 (G): C 172.500 172.500 173.636 -1.136 RESID 83 (G): CA 44.610 44.610 44.769 -0.159 RESID 83 (G): H 8.220 8.220 8.350 -0.130 RESID 84 (F): N 111.660 111.660 115.203 -3.543 RESID 84 (F): HA 4.690 4.690 4.597 0.093 RESID 84 (F): C 172.460 172.460 173.180 -0.720 RESID 84 (F): CA 56.500 56.500 56.009 0.491 RESID 84 (F): CB 38.580 38.580 39.778 -1.198 RESID 84 (F): H 7.700 7.700 8.045 -0.345 RESID 85 (I): N 117.810 117.810 121.288 -3.478 RESID 85 (I): HA 4.310 4.310 4.037 0.273 RESID 85 (I): CA 59.340 59.340 61.062 -1.722 RESID 85 (I): CB 35.260 35.260 36.723 -1.463 RESID 85 (I): H 8.340 8.340 8.385 -0.045 RESID 86 (L): N 108.130 108.130 129.674 -21.544 RESID 86 (L): HA 4.980 4.980 5.051 -0.071 RESID 86 (L): CA 53.200 53.200 51.023 2.176 RESID 86 (L): CB 45.300 45.300 45.250 0.050 RESID 86 (L): H 9.900 9.900 8.784 1.116 RESID 87 (P): HA 5.100 5.100 4.693 0.407 RESID 87 (P): C 175.340 175.340 175.909 -0.569 RESID 87 (P): CA 63.110 63.110 63.075 0.035 RESID 87 (P): CB 31.560 31.560 31.517 0.043 RESID 88 (I): N 126.000 126.000 126.582 -0.582 RESID 88 (I): HA 4.790 4.790 4.487 0.303 RESID 88 (I): C 176.100 176.100 174.879 1.221 RESID 88 (I): CA 60.560 60.560 60.322 0.238 RESID 88 (I): CB 42.000 42.000 39.906 2.094 RESID 88 (I): H 9.380 9.380 9.105 0.275 RESID 89 (E): N 123.900 123.900 128.058 -4.158 RESID 89 (E): HA 5.200 5.200 5.005 0.195 RESID 89 (E): C 173.800 173.800 175.300 -1.500 RESID 89 (E): CA 53.970 53.970 54.399 -0.429 RESID 89 (E): CB 34.380 34.380 31.739 2.641 RESID 89 (E): H 9.320 9.320 8.387 0.933 RESID 90 (V): N 123.980 123.980 124.959 -0.979 RESID 90 (V): HA 4.160 4.160 3.867 0.293 RESID 90 (V): C 174.800 174.800 174.456 0.344 RESID 90 (V): CA 61.390 61.390 61.931 -0.541 RESID 90 (V): CB 32.490 32.490 32.610 -0.120 RESID 90 (V): H 8.630 8.630 7.768 0.862 RESID 91 (Y): N 124.230 124.230 126.499 -2.269 RESID 91 (Y): HA 4.660 4.660 4.719 -0.059 RESID 91 (Y): C 176.800 176.800 175.531 1.269 RESID 91 (Y): CA 56.700 56.700 57.265 -0.565 RESID 91 (Y): CB 40.240 40.240 39.790 0.450 RESID 91 (Y): H 8.640 8.640 8.805 -0.165 RESID 92 (F): N 121.200 121.200 121.923 -0.723 RESID 92 (F): HA 5.660 5.660 5.297 0.363 RESID 92 (F): CA 56.510 56.510 55.085 1.425 RESID 92 (F): CB 42.000 42.000 42.453 -0.453 RESID 92 (F): H 8.750 8.750 9.138 -0.388 RESID 93 (K): N 123.450 123.450 123.156 0.294 RESID 93 (K): HA 4.600 4.600 4.652 -0.052 RESID 93 (K): C 174.200 174.200 175.668 -1.468 RESID 93 (K): CA 55.180 55.180 55.845 -0.665 RESID 93 (K): CB 31.680 31.680 31.726 -0.046 RESID 93 (K): H 8.560 8.560 8.803 -0.243 RESID 94 (N): N 118.800 118.800 122.130 -3.330 RESID 94 (N): HA 4.440 4.440 4.870 -0.430 RESID 94 (N): CA 51.210 51.210 52.273 -1.063 RESID 94 (N): CB 39.800 39.800 41.780 -1.980 RESID 94 (N): H 7.820 7.820 8.111 -0.291 RESID 95 (K): HA 4.330 4.330 4.564 -0.234 RESID 95 (K): C 175.800 175.800 176.006 -0.206 RESID 95 (K): CA 56.210 56.210 56.530 -0.320 RESID 95 (K): CB 33.010 33.010 32.896 0.114 RESID 96 (E): N 118.330 118.330 121.484 -3.154 RESID 96 (E): HA 4.510 4.510 4.354 0.156 RESID 96 (E): C 173.200 173.200 175.886 -2.686 RESID 96 (E): CA 54.100 54.100 54.764 -0.664 RESID 96 (E): CB 31.470 31.470 29.921 1.549 RESID 96 (E): H 7.120 7.120 7.630 -0.509 RESID 97 (E): N 115.630 115.630 120.116 -4.486 RESID 97 (E): HA 4.430 4.430 4.138 0.292 RESID 97 (E): CA 54.860 54.860 56.491 -1.631 RESID 97 (E): CB 29.270 29.270 28.564 0.706 RESID 97 (E): H 8.060 8.060 8.336 -0.276 RESID 98 (P): HA 5.000 5.000 4.238 0.762 RESID 98 (P): C 175.900 175.900 176.841 -0.941 RESID 98 (P): CA 62.160 62.160 64.137 -1.977 RESID 98 (P): CB 34.000 34.000 31.862 2.138 RESID 99 (R): N 122.800 122.800 120.281 2.519 RESID 99 (R): HA 4.630 4.630 4.412 0.218 RESID 99 (R): C 175.800 175.800 175.770 0.030 RESID 99 (R): CA 56.200 56.200 55.964 0.236 RESID 99 (R): CB 30.410 30.410 30.288 0.122 RESID 99 (R): H 8.602 8.602 8.652 -0.050 RESID 100 (K): N 113.220 113.220 115.962 -2.742 RESID 100 (K): HA 4.940 4.940 4.864 0.076 RESID 100 (K): C 174.100 174.100 174.444 -0.344 RESID 100 (K): CA 53.391 53.391 53.981 -0.590 RESID 100 (K): CB 34.720 34.720 35.831 -1.111 RESID 100 (K): H 7.650 7.650 7.282 0.368 RESID 101 (V): N 116.230 116.230 117.157 -0.927 RESID 101 (V): HA 4.270 4.270 4.330 -0.060 RESID 101 (V): C 171.600 171.600 173.466 -1.866 RESID 101 (V): CA 60.260 60.260 59.142 1.118 RESID 101 (V): CB 35.180 35.180 35.410 -0.230 RESID 101 (V): H 8.120 8.120 8.217 -0.097 RESID 102 (R): N 124.980 124.980 123.899 1.081 RESID 102 (R): HA 5.160 5.160 4.621 0.539 RESID 102 (R): C 174.340 174.340 174.666 -0.326 RESID 102 (R): CA 53.750 53.750 54.776 -1.026 RESID 102 (R): CB 33.350 33.350 31.128 2.222 RESID 102 (R): H 7.930 7.930 8.037 -0.107 RESID 103 (F): N 124.590 124.590 125.662 -1.072 RESID 103 (F): HA 4.792 4.792 4.700 0.092 RESID 103 (F): C 174.280 174.280 174.483 -0.203 RESID 103 (F): CA 55.480 55.480 54.643 0.837 RESID 103 (F): CB 42.250 42.250 40.809 1.441 RESID 103 (F): H 9.390 9.390 9.199 0.191 RESID 104 (D): N 124.700 124.700 124.289 0.411 RESID 104 (D): HA 4.799 4.799 4.620 0.179 RESID 104 (D): C 174.500 174.500 174.551 -0.051 RESID 104 (D): CA 54.390 54.390 53.750 0.640 RESID 104 (D): CB 40.230 40.230 40.926 -0.696 RESID 104 (D): H 9.010 9.010 8.968 0.042 RESID 105 (Y): N 129.840 129.840 124.729 5.111 RESID 105 (Y): HA 4.070 4.070 4.701 -0.631 RESID 105 (Y): C 173.100 173.100 173.008 0.092 RESID 105 (Y): CA 58.680 58.680 57.208 1.472 RESID 105 (Y): CB 41.850 41.850 42.578 -0.728 RESID 105 (Y): H 8.140 8.140 8.149 -0.009 RESID 106 (D): N 126.800 126.800 126.319 0.481 RESID 106 (D): HA 4.220 4.220 4.396 -0.176 RESID 106 (D): C 172.900 172.900 174.608 -1.708 RESID 106 (D): CA 53.510 53.510 53.392 0.118 RESID 106 (D): CB 39.500 39.500 41.522 -2.022 RESID 106 (D): H 7.730 7.730 8.118 -0.388 RESID 107 (L): N 132.150 132.150 129.207 2.943 RESID 107 (L): HA 2.840 2.840 3.650 -0.810 RESID 107 (L): C 172.100 172.100 174.932 -2.832 RESID 107 (L): CA 53.200 53.200 53.446 -0.246 RESID 107 (L): CB 39.240 39.240 41.173 -1.933 RESID 107 (L): H 7.770 7.770 7.953 -0.183 RESID 108 (F): N 118.960 118.960 121.660 -2.700 RESID 108 (F): HA 4.690 4.690 4.812 -0.122 RESID 108 (F): C 174.300 174.300 173.643 0.657 RESID 108 (F): CA 54.690 54.690 55.402 -0.712 RESID 108 (F): CB 40.290 40.290 40.495 -0.205 RESID 108 (F): H 6.060 6.060 7.324 -1.264 RESID 109 (L): N 118.900 118.900 120.647 -1.747 RESID 109 (L): HA 4.400 4.400 4.459 -0.059 RESID 109 (L): CA 52.160 52.160 53.310 -1.150 RESID 109 (L): CB 43.080 43.080 45.323 -2.243 RESID 109 (L): H 8.388 8.388 8.090 0.298 RESID 111 (L): HA 4.440 4.440 4.474 -0.034 RESID 111 (L): C 177.300 177.300 177.150 0.150 RESID 111 (L): CA 54.220 54.220 55.258 -1.038 RESID 111 (L): CB 43.870 43.870 42.672 1.198 RESID 112 (E): N 120.660 120.660 124.292 -3.632 RESID 112 (E): HA 4.170 4.170 4.073 0.097 RESID 112 (E): CA 58.460 58.460 58.527 -0.067 RESID 112 (E): CB 29.190 29.190 29.653 -0.463 RESID 112 (E): H 8.780 8.780 8.876 -0.096 RESID 113 (G): C 173.900 173.900 174.260 -0.360 RESID 113 (G): CA 44.950 44.950 44.894 0.056 RESID 114 (H): N 120.890 120.890 121.293 -0.403 RESID 114 (H): HA 4.906 4.906 4.970 -0.064 RESID 114 (H): CA 54.770 54.770 53.908 0.862 RESID 114 (H): CB 30.590 30.590 31.409 -0.819 RESID 114 (H): H 7.934 7.934 7.884 0.050 RESID 115 (P): HA 4.800 4.800 5.071 -0.271 RESID 115 (P): CA 62.090 62.090 61.090 1.000 RESID 115 (P): CB 30.680 30.680 32.153 -1.473 RESID 116 (P): HA 4.210 4.210 4.633 -0.423 RESID 116 (P): C 176.600 176.600 175.783 0.817 RESID 116 (P): CB 32.300 32.300 32.126 0.174 RESID 117 (V): N 127.480 127.480 126.524 0.956 RESID 117 (V): HA 3.790 3.790 4.321 -0.531 RESID 117 (V): CA 62.700 62.700 61.151 1.549 RESID 117 (V): CB 33.200 33.200 31.949 1.251 RESID 117 (V): H 8.890 8.890 7.972 0.918 RESID 118 (N): HA 4.990 4.990 5.241 -0.251 RESID 118 (N): C 172.700 172.700 173.798 -1.098 RESID 118 (N): CA 53.360 53.360 53.144 0.216 RESID 118 (N): CB 39.200 39.200 41.075 -1.875 RESID 119 (H): N 124.930 124.930 126.565 -1.635 RESID 119 (H): HA 4.820 4.820 5.097 -0.277 RESID 119 (H): C 173.500 173.500 172.985 0.515 RESID 119 (H): CA 56.970 56.970 55.911 1.059 RESID 119 (H): CB 34.270 34.270 33.882 0.388 RESID 119 (H): H 8.790 8.790 8.598 0.192 RESID 120 (L): N 128.280 128.280 124.864 3.416 RESID 120 (L): HA 4.950 4.950 4.688 0.262 RESID 120 (L): C 174.030 174.030 175.644 -1.614 RESID 120 (L): CA 54.000 54.000 53.679 0.321 RESID 120 (L): CB 46.600 46.600 45.034 1.566 RESID 120 (L): H 7.460 7.460 8.341 -0.881 RESID 121 (R): N 128.060 128.060 123.022 5.038 RESID 121 (R): HA 4.640 4.640 4.651 -0.011 RESID 121 (R): C 173.400 173.400 173.917 -0.517 RESID 121 (R): CA 54.360 54.360 55.004 -0.644 RESID 121 (R): CB 34.260 34.260 34.323 -0.063 RESID 121 (R): H 9.860 9.860 8.684 1.176 RESID 122 (C): N 125.290 125.290 124.022 1.268 RESID 122 (C): HA 5.020 5.020 5.324 -0.304 RESID 122 (C): C 174.600 174.600 174.194 0.406 RESID 122 (C): CA 58.290 58.290 56.943 1.347 RESID 122 (C): CB 28.030 28.030 29.133 -1.103 RESID 122 (C): H 8.835 8.835 8.678 0.157 RESID 123 (E): N 125.920 125.920 125.067 0.853 RESID 123 (E): HA 4.680 4.680 4.507 0.173 RESID 123 (E): C 174.500 174.500 174.930 -0.430 RESID 123 (E): CA 54.420 54.420 54.699 -0.279 RESID 123 (E): CB 32.583 32.583 32.199 0.384 RESID 123 (E): H 8.970 8.970 8.973 -0.003 RESID 124 (K): N 121.837 121.837 125.093 -3.256 RESID 124 (K): HA 4.960 4.960 5.057 -0.097 RESID 124 (K): C 175.700 175.700 176.053 -0.353 RESID 124 (K): CA 55.357 55.357 55.240 0.117 RESID 124 (K): CB 34.189 34.189 33.837 0.352 RESID 124 (K): H 8.652 8.652 8.489 0.163 RESID 125 (L): N 127.000 127.000 129.762 -2.762 RESID 125 (L): HA 4.650 4.650 4.496 0.154 RESID 125 (L): C 175.110 175.110 175.409 -0.299 RESID 125 (L): CA 53.854 53.854 54.103 -0.249 RESID 125 (L): CB 44.267 44.267 42.794 1.473 RESID 125 (L): H 9.175 9.175 9.208 -0.033 RESID 126 (T): N 117.779 117.779 120.273 -2.494 RESID 126 (T): HA 4.650 4.650 4.594 0.056 RESID 126 (T): C 173.200 173.200 173.528 -0.328 RESID 126 (T): CA 62.036 62.036 61.817 0.219 RESID 126 (T): CB 70.284 70.284 69.655 0.629 RESID 126 (T): H 8.331 8.331 8.366 -0.035 RESID 127 (F): N 126.576 126.576 126.941 -0.365 RESID 127 (F): HA 4.590 4.590 4.742 -0.152 RESID 127 (F): C 174.860 174.860 174.281 0.579 RESID 127 (F): CA 56.864 56.864 55.532 1.331 RESID 127 (F): CB 39.000 39.000 40.309 -1.309 RESID 127 (F): H 9.051 9.051 9.061 -0.010 RESID 128 (N): N 123.040 123.040 122.067 0.973 RESID 128 (N): HA 4.620 4.620 4.617 0.003 RESID 128 (N): CA 54.480 54.480 53.669 0.811 RESID 128 (N): CB 39.460 39.460 39.075 0.385 RESID 128 (N): H 8.880 8.880 8.856 0.024 RESID 129 (N): HA 4.760 4.760 4.663 0.097 RESID 129 (N): CA 52.900 52.900 53.190 -0.290 RESID 129 (N): CB 38.730 38.730 38.388 0.342 RESID 130 (P): HA 4.790 4.790 4.532 0.258 RESID 130 (P): C 177.470 177.470 176.023 1.447 RESID 130 (P): CA 62.574 62.574 62.681 -0.107 RESID 130 (P): CB 32.310 32.310 32.603 -0.293 RESID 131 (T): N 113.400 113.400 110.698 2.702 RESID 131 (T): HA 4.300 4.300 4.311 -0.011 RESID 131 (T): C 175.200 175.200 176.000 -0.800 RESID 131 (T): CA 62.200 62.200 61.118 1.082 RESID 131 (T): CB 70.600 70.600 69.902 0.698 RESID 131 (T): H 8.950 8.950 8.063 0.887 RESID 132 (E): N 122.199 122.199 124.750 -2.551 RESID 132 (E): HA 4.010 4.010 3.862 0.148 RESID 132 (E): C 178.700 178.700 177.982 0.718 RESID 132 (E): CA 60.294 60.294 60.696 -0.402 RESID 132 (E): CB 29.161 29.161 29.552 -0.391 RESID 132 (E): H 8.932 8.932 9.029 -0.097 RESID 133 (D): N 116.324 116.324 117.743 -1.419 RESID 133 (D): HA 4.330 4.330 4.394 -0.064 RESID 133 (D): C 177.800 177.800 178.333 -0.533 RESID 133 (D): CA 57.360 57.360 56.846 0.514 RESID 133 (D): CB 41.823 41.823 39.811 2.012 RESID 133 (D): H 8.490 8.490 8.830 -0.340 RESID 134 (F): N 119.914 119.914 122.158 -2.244 RESID 134 (F): HA 4.610 4.610 4.223 0.387 RESID 134 (F): C 177.300 177.300 177.099 0.201 RESID 134 (F): CA 59.538 59.538 60.173 -0.636 RESID 134 (F): CB 39.200 39.200 39.421 -0.221 RESID 134 (F): H 7.787 7.787 7.660 0.127 RESID 135 (R): N 119.794 119.794 120.621 -0.827 RESID 135 (R): HA 3.350 3.350 3.774 -0.424 RESID 135 (R): C 177.370 177.370 178.125 -0.755 RESID 135 (R): CA 60.376 60.376 60.118 0.258 RESID 135 (R): CB 30.396 30.396 30.033 0.363 RESID 135 (R): H 9.087 9.087 8.609 0.478 RESID 136 (R): N 114.554 114.554 118.730 -4.176 RESID 136 (R): HA 3.820 3.820 3.982 -0.162 RESID 136 (R): C 178.950 178.950 178.656 0.294 RESID 136 (R): CA 59.300 59.300 59.603 -0.303 RESID 136 (R): CB 30.217 30.217 30.045 0.172 RESID 136 (R): H 7.747 7.747 8.534 -0.787 RESID 137 (K): N 118.298 118.298 119.049 -0.751 RESID 137 (K): HA 3.900 3.900 4.006 -0.106 RESID 137 (K): C 177.980 177.980 178.864 -0.884 RESID 137 (K): CA 60.395 60.395 59.450 0.945 RESID 137 (K): CB 32.447 32.447 32.296 0.151 RESID 137 (K): H 7.154 7.154 7.424 -0.270 RESID 138 (L): N 117.159 117.159 119.258 -2.099 RESID 138 (L): HA 3.420 3.420 3.798 -0.378 RESID 138 (L): C 179.100 179.100 178.607 0.493 RESID 138 (L): CA 57.231 57.231 57.246 -0.015 RESID 138 (L): CB 42.328 42.328 41.619 0.709 RESID 138 (L): H 7.709 7.709 7.821 -0.112 RESID 139 (L): N 115.158 115.158 117.026 -1.868 RESID 139 (L): HA 4.150 4.150 4.101 0.049 RESID 139 (L): C 177.600 177.600 178.476 -0.876 RESID 139 (L): CA 55.529 55.529 56.715 -1.186 RESID 139 (L): CB 41.744 41.744 41.896 -0.152 RESID 139 (L): H 7.507 7.507 8.209 -0.702 RESID 140 (K): N 120.256 120.256 119.087 1.169 RESID 140 (K): HA 4.110 4.110 4.041 0.069 RESID 140 (K): C 175.800 175.800 176.937 -1.137 RESID 140 (K): CA 57.052 57.052 57.298 -0.246 RESID 140 (K): CB 32.646 32.646 32.758 -0.112 RESID 140 (K): H 7.304 7.304 7.525 -0.221 N HA C CA CB H RESID 5 (A): -3.313 0.419 ----- -1.723 2.071 -0.200 RESID 6 (S): ----- -0.111 ----- 1.035 -0.828 ----- RESID 7 (S): ----- -0.068 ----- -0.700 1.068 ----- RESID 8 (C): ----- -0.005 -0.345 2.079 -0.115 ----- RESID 9 (A): -3.025 -0.362 0.741 1.311 0.285 -0.424 RESID 10 (V): -3.139 0.051 -1.097 0.291 1.639 -0.083 RESID 11 (Q): 1.273 0.222 -0.030 -0.081 1.404 0.219 RESID 12 (V): 0.485 0.283 -0.869 -0.067 2.226 0.197 RESID 13 (K): -0.020 -0.193 -0.471 0.185 0.857 -0.309 RESID 14 (L): -4.908 -0.316 -0.464 0.078 1.465 -0.326 RESID 15 (E): -2.638 -0.386 -1.541 1.128 -0.541 -0.006 RESID 16 (L): -3.615 -0.129 -1.364 0.063 3.651 0.519 RESID 17 (G): -2.851 ----- -1.440 2.001 ----- -1.676 RESID 18 (H): -5.205 0.630 -0.176 0.004 1.934 -0.323 RESID 19 (R): -2.382 0.052 1.580 -0.546 0.567 0.507 RESID 20 (A): -5.289 0.309 0.703 0.962 1.333 -0.740 RESID 21 (Q): -0.585 0.221 ----- 0.833 0.551 0.975 RESID 22 (V): ----- -0.833 1.057 3.230 -2.579 ----- RESID 23 (R): 4.105 -0.530 ----- 1.577 0.846 0.149 RESID 24 (K): ----- -0.130 0.829 0.912 -0.429 ----- RESID 25 (K): -2.994 0.094 ----- -0.751 1.429 0.095 RESID 26 (P): ----- 0.205 0.160 -0.358 0.205 ----- RESID 27 (T): -4.431 0.260 0.480 0.388 1.585 0.196 RESID 28 (V): 2.063 -0.048 1.029 0.492 -0.183 0.425 RESID 29 (E): -3.613 -0.184 -0.396 1.800 -0.080 0.076 RESID 30 (G): -2.346 ----- 1.030 -0.904 ----- 0.297 RESID 31 (F): 0.733 -0.159 0.264 1.325 -4.395 0.032 RESID 32 (T): -3.310 -0.079 0.869 -0.132 0.491 -1.105 RESID 33 (H): 1.091 0.139 0.416 1.022 2.502 0.400 RESID 34 (D): -2.769 -0.043 -0.345 -0.321 0.459 -0.047 RESID 35 (W): -2.027 0.010 1.194 0.736 1.817 0.549 RESID 36 (M): -2.440 -0.112 -0.974 1.053 -0.817 0.108 RESID 37 (V): 4.163 0.253 -2.143 -1.028 1.810 0.238 RESID 38 (F): 2.211 -0.082 -0.701 0.734 0.499 -0.297 RESID 39 (V): -1.160 -0.815 -0.298 1.522 0.691 -0.482 RESID 40 (R): -0.859 0.024 -1.731 0.660 -1.008 0.835 RESID 41 (G): -0.265 ----- ----- 1.238 ----- 0.620 RESID 42 (P): ----- 0.102 1.377 -0.874 0.642 ----- RESID 43 (E): -2.891 -0.230 0.145 0.124 0.662 -0.005 RESID 44 (H): 1.764 0.206 1.124 0.307 -1.121 -0.326 RESID 45 (S): -2.025 0.259 -0.060 -0.774 0.496 0.320 RESID 46 (N): 0.126 0.530 0.577 -1.317 -0.372 0.822 RESID 47 (I): -2.645 -0.043 -1.063 1.222 -1.081 -0.143 RESID 48 (Q): 1.970 0.173 -1.417 -0.895 -0.961 0.309 RESID 49 (H): -0.952 0.256 -0.631 -0.407 1.533 -0.498 RESID 50 (F): -2.034 0.368 -0.837 -0.353 0.856 0.077 RESID 51 (V): 6.132 -0.201 -1.050 0.193 0.672 -0.246 RESID 52 (E): 1.004 -0.423 -0.126 0.154 -0.001 0.268 RESID 53 (K): -6.560 0.004 -2.335 -0.239 -1.139 -0.263 RESID 54 (V): 0.918 -0.016 -0.418 0.896 -1.267 -0.028 RESID 55 (V): 5.594 -0.519 0.316 1.208 -1.808 1.007 RESID 56 (F): -0.710 -0.172 -0.846 0.488 -0.011 0.155 RESID 57 (H): -1.070 -0.169 -0.461 -1.152 1.855 0.358 RESID 58 (L): -2.441 -0.143 -2.567 0.780 -1.410 0.299 RESID 59 (H): 0.474 ----- -1.475 3.187 -0.193 -2.993 RESID 60 (E): -3.019 -0.159 -2.019 -0.146 0.171 -0.641 RESID 61 (S): 3.750 -0.143 ----- -0.094 -0.388 0.102 RESID 62 (F): 1.117 -0.183 ----- 1.369 -0.754 0.492 RESID 63 (P): ----- -0.121 0.010 -0.858 -0.180 ----- RESID 64 (R): -4.982 0.014 ----- -0.331 0.299 0.057 RESID 65 (P): ----- -0.348 -1.043 1.100 -0.325 ----- RESID 66 (K): -0.688 0.128 -0.307 -0.020 -1.357 -0.308 RESID 67 (R): -0.768 0.082 -0.597 -0.010 -0.477 0.153 RESID 68 (V): 2.508 -0.636 1.075 1.892 0.513 0.245 RESID 69 (C): -0.963 0.223 ----- 0.594 0.353 0.395 RESID 70 (K): -1.403 -0.165 -2.183 0.185 -0.337 0.526 RESID 71 (D): -4.279 0.305 ----- -1.415 1.911 -0.319 RESID 72 (P): ----- -0.913 ----- -2.421 -0.439 ----- RESID 73 (P): ----- 0.159 -1.740 -2.109 2.466 ----- RESID 74 (Y): 0.837 0.419 -2.508 -2.819 -1.237 0.602 RESID 75 (K): 1.757 0.023 -1.267 0.677 -1.234 -0.267 RESID 76 (V): -2.756 -0.344 -0.684 1.056 0.810 -0.501 RESID 77 (E): -0.261 -0.057 -0.639 -0.102 -0.058 -0.451 RESID 78 (E): 2.004 -0.141 1.831 0.360 3.297 0.036 RESID 79 (S): -2.552 -0.025 -0.949 1.454 0.295 -0.682 RESID 80 (G): -4.943 ----- 0.637 0.550 ----- -0.129 RESID 81 (Y): 2.189 0.409 -0.230 -1.541 0.979 0.745 RESID 82 (A): -0.527 -0.042 ----- -0.588 1.686 -0.056 RESID 83 (G): -2.476 ----- -1.136 -0.159 ----- -0.130 RESID 84 (F): -3.543 0.093 -0.720 0.491 -1.198 -0.345 RESID 85 (I): -3.478 0.273 ----- -1.722 -1.463 -0.045 RESID 86 (L): -21.544 -0.071 ----- 2.176 0.050 1.116 RESID 87 (P): ----- 0.407 -0.569 0.035 0.043 ----- RESID 88 (I): -0.582 0.303 1.221 0.238 2.094 0.275 RESID 89 (E): -4.158 0.195 -1.500 -0.429 2.641 0.933 RESID 90 (V): -0.979 0.293 0.344 -0.541 -0.120 0.862 RESID 91 (Y): -2.269 -0.059 1.269 -0.565 0.450 -0.165 RESID 92 (F): -0.723 0.363 ----- 1.425 -0.453 -0.388 RESID 93 (K): 0.294 -0.052 -1.468 -0.665 -0.046 -0.243 RESID 94 (N): -3.330 -0.430 ----- -1.063 -1.980 -0.291 RESID 95 (K): ----- -0.234 -0.206 -0.320 0.114 ----- RESID 96 (E): -3.154 0.156 -2.686 -0.664 1.549 -0.509 RESID 97 (E): -4.486 0.292 ----- -1.631 0.706 -0.276 RESID 98 (P): ----- 0.762 -0.941 -1.977 2.138 ----- RESID 99 (R): 2.519 0.218 0.030 0.236 0.122 -0.050 RESID 100 (K): -2.742 0.076 -0.344 -0.590 -1.111 0.368 RESID 101 (V): -0.927 -0.060 -1.866 1.118 -0.230 -0.097 RESID 102 (R): 1.081 0.539 -0.326 -1.026 2.222 -0.107 RESID 103 (F): -1.072 0.092 -0.203 0.837 1.441 0.191 RESID 104 (D): 0.411 0.179 -0.051 0.640 -0.696 0.042 RESID 105 (Y): 5.111 -0.631 0.092 1.472 -0.728 -0.009 RESID 106 (D): 0.481 -0.176 -1.708 0.118 -2.022 -0.388 RESID 107 (L): 2.943 -0.810 -2.832 -0.246 -1.933 -0.183 RESID 108 (F): -2.700 -0.122 0.657 -0.712 -0.205 -1.264 RESID 109 (L): -1.747 -0.059 ----- -1.150 -2.243 0.298 RESID 111 (L): ----- -0.034 0.150 -1.038 1.198 ----- RESID 112 (E): -3.632 0.097 ----- -0.067 -0.463 -0.096 RESID 113 (G): ----- ----- -0.360 0.056 ----- ----- RESID 114 (H): -0.403 -0.064 ----- 0.862 -0.819 0.050 RESID 115 (P): ----- -0.271 ----- 1.000 -1.473 ----- RESID 116 (P): ----- -0.423 0.817 ----- 0.174 ----- RESID 117 (V): 0.956 -0.531 ----- 1.549 1.251 0.918 RESID 118 (N): ----- -0.251 -1.098 0.216 -1.875 ----- RESID 119 (H): -1.635 -0.277 0.515 1.059 0.388 0.192 RESID 120 (L): 3.416 0.262 -1.614 0.321 1.566 -0.881 RESID 121 (R): 5.038 -0.011 -0.517 -0.644 -0.063 1.176 RESID 122 (C): 1.268 -0.304 0.406 1.347 -1.103 0.157 RESID 123 (E): 0.853 0.173 -0.430 -0.279 0.384 -0.003 RESID 124 (K): -3.256 -0.097 -0.353 0.117 0.352 0.163 RESID 125 (L): -2.762 0.154 -0.299 -0.249 1.473 -0.033 RESID 126 (T): -2.494 0.056 -0.328 0.219 0.629 -0.035 RESID 127 (F): -0.365 -0.152 0.579 1.331 -1.309 -0.010 RESID 128 (N): 0.973 0.003 ----- 0.811 0.385 0.024 RESID 129 (N): ----- 0.097 ----- -0.290 0.342 ----- RESID 130 (P): ----- 0.258 1.447 -0.107 -0.293 ----- RESID 131 (T): 2.702 -0.011 -0.800 1.082 0.698 0.887 RESID 132 (E): -2.551 0.148 0.718 -0.402 -0.391 -0.097 RESID 133 (D): -1.419 -0.064 -0.533 0.514 2.012 -0.340 RESID 134 (F): -2.244 0.387 0.201 -0.636 -0.221 0.127 RESID 135 (R): -0.827 -0.424 -0.755 0.258 0.363 0.478 RESID 136 (R): -4.176 -0.162 0.294 -0.303 0.172 -0.787 RESID 137 (K): -0.751 -0.106 -0.884 0.945 0.151 -0.270 RESID 138 (L): -2.099 -0.378 0.493 -0.015 0.709 -0.112 RESID 139 (L): -1.868 0.049 -0.876 -1.186 -0.152 -0.702 RESID 140 (K): 1.169 0.069 -1.137 -0.246 -0.112 -0.221 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 114 Average Difference: 1.093 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 140 Average Difference: 0.034 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 110 Average Difference: 0.381 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 135 Average Difference: -0.157 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 130 Average Difference: -0.223 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 114 Average Difference: 0.003 +/- 0.558 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 174.405 1.395 RESID 4 (M): CA 55.350 55.350 55.859 -0.509 RESID 4 (M): CB 32.880 32.880 34.772 -1.892 RESID 5 (A): N 125.230 125.230 128.467 -3.237 RESID 5 (A): HA 4.350 4.350 4.525 -0.175 RESID 5 (A): CA 52.430 52.430 52.617 -0.187 RESID 5 (A): CB 19.370 19.370 19.585 -0.215 RESID 5 (A): H 8.320 8.320 8.580 -0.260 RESID 6 (S): HA 4.490 4.490 4.740 -0.250 RESID 6 (S): CA 58.200 58.200 56.947 1.253 RESID 6 (S): CB 63.700 63.700 63.954 -0.254 RESID 7 (S): HA 4.530 4.530 4.844 -0.314 RESID 7 (S): CA 58.200 58.200 58.167 0.033 RESID 7 (S): CB 63.700 63.700 62.865 0.835 RESID 8 (C): HA 4.610 4.610 4.560 0.050 RESID 8 (C): C 173.500 173.500 172.930 0.570 RESID 8 (C): CA 58.340 58.340 57.330 1.010 RESID 8 (C): CB 28.490 28.490 28.761 -0.271 RESID 9 (A): N 124.700 124.700 131.203 -6.503 RESID 9 (A): HA 4.790 4.790 5.097 -0.307 RESID 9 (A): C 177.400 177.400 176.341 1.059 RESID 9 (A): CA 52.070 52.070 50.490 1.580 RESID 9 (A): CB 20.629 20.629 20.463 0.166 RESID 9 (A): H 7.960 7.960 8.312 -0.352 RESID 10 (V): N 120.124 120.124 123.937 -3.813 RESID 10 (V): HA 4.290 4.290 4.309 -0.019 RESID 10 (V): C 173.900 173.900 174.900 -1.000 RESID 10 (V): CA 61.550 61.550 61.353 0.196 RESID 10 (V): CB 34.900 34.900 33.375 1.525 RESID 10 (V): H 8.424 8.424 8.380 0.044 RESID 11 (Q): N 125.818 125.818 124.750 1.068 RESID 11 (Q): HA 5.560 5.560 5.286 0.274 RESID 11 (Q): C 175.400 175.400 175.296 0.104 RESID 11 (Q): CA 54.123 54.123 54.502 -0.378 RESID 11 (Q): CB 32.029 32.029 30.600 1.429 RESID 11 (Q): H 8.636 8.636 8.404 0.232 RESID 12 (V): N 119.106 119.106 118.630 0.476 RESID 12 (V): HA 4.630 4.630 4.349 0.281 RESID 12 (V): C 173.800 173.800 174.628 -0.828 RESID 12 (V): CA 59.800 59.800 59.562 0.238 RESID 12 (V): CB 35.711 35.711 33.519 2.192 RESID 12 (V): H 8.827 8.827 8.618 0.209 RESID 13 (K): N 121.700 121.700 120.459 1.241 RESID 13 (K): HA 5.200 5.200 5.468 -0.269 RESID 13 (K): C 175.030 175.030 175.494 -0.464 RESID 13 (K): CA 55.430 55.430 55.540 -0.110 RESID 13 (K): CB 35.920 35.920 36.081 -0.161 RESID 13 (K): H 8.234 8.234 8.345 -0.111 RESID 14 (L): N 119.100 119.100 122.194 -3.094 RESID 14 (L): HA 4.950 4.950 5.032 -0.082 RESID 14 (L): C 175.110 175.110 174.972 0.138 RESID 14 (L): CA 53.357 53.357 53.425 -0.068 RESID 14 (L): CB 46.921 46.921 46.677 0.244 RESID 14 (L): H 8.840 8.840 8.998 -0.158 RESID 15 (E): N 120.978 120.978 122.679 -1.701 RESID 15 (E): HA 4.990 4.990 5.226 -0.236 RESID 15 (E): C 173.800 173.800 174.789 -0.989 RESID 15 (E): CA 55.428 55.428 54.323 1.105 RESID 15 (E): CB 31.826 31.826 32.647 -0.821 RESID 15 (E): H 9.181 9.181 9.163 0.018 RESID 16 (L): N 124.438 124.438 127.076 -2.638 RESID 16 (L): HA 5.110 5.110 5.300 -0.190 RESID 16 (L): C 174.700 174.700 176.103 -1.403 RESID 16 (L): CA 53.076 53.076 52.871 0.205 RESID 16 (L): CB 44.892 44.892 41.719 3.173 RESID 16 (L): H 8.891 8.891 8.349 0.542 RESID 17 (G): N 108.067 108.067 110.457 -2.390 RESID 17 (G): C 170.350 170.350 171.653 -1.303 RESID 17 (G): CA 46.984 46.984 44.750 2.234 RESID 17 (G): H 7.227 7.227 8.964 -1.737 RESID 18 (H): N 111.200 111.200 116.747 -5.547 RESID 18 (H): HA 5.620 5.620 5.100 0.520 RESID 18 (H): C 172.400 172.400 172.562 -0.162 RESID 18 (H): CA 54.940 54.940 55.014 -0.074 RESID 18 (H): CB 34.160 34.160 32.389 1.771 RESID 18 (H): H 8.150 8.150 8.575 -0.425 RESID 19 (R): N 117.800 117.800 120.684 -2.884 RESID 19 (R): HA 5.100 5.100 5.065 0.035 RESID 19 (R): C 175.800 175.800 174.253 1.547 RESID 19 (R): CA 53.500 53.500 53.961 -0.461 RESID 19 (R): CB 34.650 34.650 34.682 -0.032 RESID 19 (R): H 9.010 9.010 8.566 0.444 RESID 20 (A): N 120.390 120.390 124.043 -3.653 RESID 20 (A): HA 5.540 5.540 4.930 0.610 RESID 20 (A): C 175.800 175.800 175.005 0.795 RESID 20 (A): CA 51.590 51.590 50.844 0.745 RESID 20 (A): CB 23.750 23.750 22.689 1.061 RESID 20 (A): H 8.070 8.070 8.726 -0.656 RESID 21 (Q): N 121.790 121.790 123.824 -2.034 RESID 21 (Q): HA 5.230 5.230 5.056 0.174 RESID 21 (Q): CA 54.330 54.330 53.974 0.356 RESID 21 (Q): CB 32.900 32.900 33.492 -0.592 RESID 21 (Q): H 9.240 9.240 8.409 0.831 RESID 22 (V): HA 3.630 3.630 4.523 -0.893 RESID 22 (V): C 176.500 176.500 175.162 1.338 RESID 22 (V): CA 63.030 63.030 60.069 2.962 RESID 22 (V): CB 31.600 31.600 34.477 -2.877 RESID 23 (R): N 127.840 127.840 126.378 1.462 RESID 23 (R): HA 4.130 4.130 4.678 -0.548 RESID 23 (R): CA 56.200 56.200 54.531 1.669 RESID 23 (R): CB 32.150 32.150 31.823 0.327 RESID 23 (R): H 8.720 8.720 8.503 0.217 RESID 24 (K): HA 4.040 4.040 4.244 -0.204 RESID 24 (K): C 176.960 176.960 176.521 0.439 RESID 24 (K): CA 58.800 58.800 57.242 1.558 RESID 24 (K): CB 32.060 32.060 32.310 -0.250 RESID 25 (K): N 115.870 115.870 120.124 -4.254 RESID 25 (K): HA 4.830 4.830 4.770 0.060 RESID 25 (K): CA 52.960 52.960 53.418 -0.458 RESID 25 (K): CB 35.080 35.080 33.569 1.511 RESID 25 (K): H 7.720 7.720 7.635 0.085 RESID 26 (P): HA 4.830 4.830 4.791 0.039 RESID 26 (P): C 177.400 177.400 176.876 0.524 RESID 26 (P): CA 62.650 62.650 62.889 -0.238 RESID 26 (P): CB 32.390 32.390 32.355 0.035 RESID 27 (T): N 111.270 111.270 115.915 -4.645 RESID 27 (T): HA 4.530 4.530 4.344 0.186 RESID 27 (T): C 177.300 177.300 176.978 0.322 RESID 27 (T): CA 61.300 61.300 60.773 0.527 RESID 27 (T): CB 71.460 71.460 70.253 1.207 RESID 27 (T): H 8.380 8.380 8.122 0.258 RESID 28 (V): N 121.170 121.170 118.739 2.431 RESID 28 (V): HA 3.883 3.883 3.944 -0.061 RESID 28 (V): C 177.030 177.030 176.155 0.875 RESID 28 (V): CA 65.200 65.200 64.694 0.506 RESID 28 (V): CB 31.400 31.400 31.665 -0.265 RESID 28 (V): H 8.910 8.910 8.524 0.386 RESID 29 (E): N 116.800 116.800 120.337 -3.537 RESID 29 (E): HA 3.920 3.920 4.093 -0.173 RESID 29 (E): C 176.200 176.200 176.417 -0.217 RESID 29 (E): CA 57.250 57.250 55.315 1.935 RESID 29 (E): CB 28.170 28.170 28.510 -0.340 RESID 29 (E): H 7.990 7.990 7.934 0.056 RESID 30 (G): N 105.500 105.500 107.761 -2.261 RESID 30 (G): C 174.900 174.900 173.731 1.169 RESID 30 (G): CA 44.460 44.460 45.290 -0.830 RESID 30 (G): H 7.950 7.950 7.645 0.305 RESID 31 (F): N 119.300 119.300 117.746 1.554 RESID 31 (F): HA 4.760 4.760 5.026 -0.266 RESID 31 (F): C 176.400 176.400 175.952 0.448 RESID 31 (F): CA 55.900 55.900 54.558 1.342 RESID 31 (F): CB 35.500 35.500 40.603 -5.104 RESID 31 (F): H 7.520 7.520 7.402 0.118 RESID 32 (T): N 112.300 112.300 115.203 -2.903 RESID 32 (T): HA 4.330 4.330 4.474 -0.144 RESID 32 (T): C 175.200 175.200 174.445 0.755 RESID 32 (T): CA 62.780 62.780 62.845 -0.065 RESID 32 (T): CB 70.350 70.350 69.895 0.455 RESID 32 (T): H 7.770 7.770 8.991 -1.221 RESID 33 (H): N 121.900 121.900 121.389 0.511 RESID 33 (H): HA 5.500 5.500 5.434 0.066 RESID 33 (H): C 173.880 173.880 173.651 0.229 RESID 33 (H): CA 56.780 56.780 56.245 0.535 RESID 33 (H): CB 35.640 35.640 32.969 2.671 RESID 33 (H): H 9.110 9.110 8.766 0.344 RESID 34 (D): N 120.300 120.300 122.629 -2.329 RESID 34 (D): HA 5.400 5.400 5.515 -0.115 RESID 34 (D): C 175.100 175.100 175.259 -0.159 RESID 34 (D): CA 53.310 53.310 53.588 -0.278 RESID 34 (D): CB 43.000 43.000 43.163 -0.163 RESID 34 (D): H 8.810 8.810 9.014 -0.204 RESID 35 (W): N 119.800 119.800 122.865 -3.065 RESID 35 (W): HA 5.730 5.730 5.641 0.089 RESID 35 (W): C 174.900 174.900 173.687 1.213 RESID 35 (W): CA 54.900 54.900 54.273 0.627 RESID 35 (W): CB 34.670 34.670 32.709 1.961 RESID 35 (W): H 9.250 9.250 8.853 0.397 RESID 36 (M): N 120.980 120.980 122.896 -1.916 RESID 36 (M): HA 5.750 5.750 5.884 -0.134 RESID 36 (M): C 173.700 173.700 174.684 -0.984 RESID 36 (M): CA 54.830 54.830 53.922 0.908 RESID 36 (M): CB 35.220 35.220 36.090 -0.869 RESID 36 (M): H 9.080 9.080 8.892 0.188 RESID 37 (V): N 126.220 126.220 122.067 4.153 RESID 37 (V): HA 5.310 5.310 5.067 0.243 RESID 37 (V): C 172.300 172.300 174.421 -2.121 RESID 37 (V): CA 58.540 58.540 59.568 -1.028 RESID 37 (V): CB 35.070 35.070 33.239 1.831 RESID 37 (V): H 9.080 9.080 8.919 0.161 RESID 38 (F): N 120.640 120.640 118.590 2.050 RESID 38 (F): HA 5.970 5.970 5.879 0.091 RESID 38 (F): C 172.960 172.960 173.497 -0.537 RESID 38 (F): CA 56.130 56.130 55.567 0.563 RESID 38 (F): CB 43.000 43.000 42.469 0.530 RESID 38 (F): H 8.320 8.320 8.647 -0.327 RESID 39 (V): N 116.500 116.500 118.032 -1.532 RESID 39 (V): HA 5.010 5.010 5.782 -0.772 RESID 39 (V): C 174.700 174.700 174.860 -0.160 RESID 39 (V): CA 61.640 61.640 60.191 1.450 RESID 39 (V): CB 35.400 35.400 34.678 0.722 RESID 39 (V): H 8.580 8.580 9.001 -0.421 RESID 40 (R): N 124.100 124.100 125.314 -1.214 RESID 40 (R): HA 5.080 5.080 4.936 0.144 RESID 40 (R): C 173.800 173.800 175.243 -1.443 RESID 40 (R): CA 54.300 54.300 53.533 0.767 RESID 40 (R): CB 33.580 33.580 34.615 -1.035 RESID 40 (R): H 9.880 9.880 8.966 0.914 RESID 41 (G): N 107.640 107.640 108.943 -1.303 RESID 41 (G): CA 43.970 43.970 42.935 1.035 RESID 41 (G): H 8.910 8.910 8.591 0.319 RESID 42 (P): HA 4.490 4.490 4.429 0.061 RESID 42 (P): C 177.300 177.300 176.950 0.350 RESID 42 (P): CA 62.440 62.440 62.770 -0.330 RESID 42 (P): CB 32.110 32.110 32.655 -0.545 RESID 43 (E): N 121.050 121.050 121.593 -0.543 RESID 43 (E): HA 3.790 3.790 3.934 -0.144 RESID 43 (E): C 176.110 176.110 175.756 0.354 RESID 43 (E): CA 57.850 57.850 57.593 0.257 RESID 43 (E): CB 27.850 27.850 27.401 0.449 RESID 43 (E): H 9.060 9.060 8.887 0.173 RESID 44 (H): N 114.100 114.100 112.819 1.281 RESID 44 (H): HA 4.351 4.351 4.196 0.155 RESID 44 (H): C 175.170 175.170 173.976 1.194 RESID 44 (H): CA 57.650 57.650 57.123 0.527 RESID 44 (H): CB 28.370 28.370 29.595 -1.225 RESID 44 (H): H 8.420 8.420 8.685 -0.265 RESID 45 (S): N 115.540 115.540 115.116 0.424 RESID 45 (S): HA 4.560 4.560 4.514 0.046 RESID 45 (S): C 173.700 173.700 173.947 -0.247 RESID 45 (S): CA 58.710 58.710 59.483 -0.773 RESID 45 (S): CB 64.500 64.500 64.265 0.235 RESID 45 (S): H 7.870 7.870 7.671 0.199 RESID 46 (N): N 123.900 123.900 122.193 1.707 RESID 46 (N): HA 5.120 5.120 4.953 0.167 RESID 46 (N): C 176.300 176.300 175.298 1.002 RESID 46 (N): CA 52.690 52.690 51.761 0.929 RESID 46 (N): CB 38.730 38.730 39.799 -1.069 RESID 46 (N): H 9.480 9.480 8.406 1.074 RESID 47 (I): N 115.240 115.240 120.441 -5.201 RESID 47 (I): HA 3.940 3.940 4.014 -0.074 RESID 47 (I): C 176.000 176.000 176.495 -0.495 RESID 47 (I): CA 63.200 63.200 61.460 1.740 RESID 47 (I): CB 36.700 36.700 37.136 -0.436 RESID 47 (I): H 8.170 8.170 8.690 -0.520 RESID 48 (Q): N 123.200 123.200 120.999 2.201 RESID 48 (Q): HA 4.280 4.280 4.092 0.188 RESID 48 (Q): C 175.670 175.670 176.847 -1.177 RESID 48 (Q): CA 57.900 57.900 58.157 -0.257 RESID 48 (Q): CB 26.990 26.990 28.375 -1.385 RESID 48 (Q): H 8.850 8.850 8.700 0.150 RESID 49 (H): N 115.400 115.400 117.787 -2.387 RESID 49 (H): HA 4.570 4.570 4.317 0.253 RESID 49 (H): C 176.380 176.380 176.684 -0.304 RESID 49 (H): CA 58.750 58.750 59.737 -0.987 RESID 49 (H): CB 31.620 31.620 30.312 1.308 RESID 49 (H): H 7.400 7.400 7.681 -0.281 RESID 50 (F): N 109.800 109.800 111.531 -1.731 RESID 50 (F): HA 5.230 5.230 4.852 0.378 RESID 50 (F): C 173.800 173.800 175.016 -1.216 RESID 50 (F): CA 56.660 56.660 57.039 -0.379 RESID 50 (F): CB 41.000 41.000 39.658 1.342 RESID 50 (F): H 7.570 7.570 7.344 0.226 RESID 51 (V): N 127.810 127.810 121.292 6.518 RESID 51 (V): HA 4.370 4.370 4.680 -0.310 RESID 51 (V): C 174.500 174.500 175.561 -1.061 RESID 51 (V): CA 63.000 63.000 62.696 0.304 RESID 51 (V): CB 33.280 33.280 32.769 0.511 RESID 51 (V): H 7.810 7.810 8.166 -0.356 RESID 52 (E): N 130.700 130.700 129.283 1.417 RESID 52 (E): HA 3.980 3.980 4.450 -0.470 RESID 52 (E): C 175.400 175.400 175.437 -0.037 RESID 52 (E): CA 58.000 58.000 57.778 0.222 RESID 52 (E): CB 31.580 31.580 31.702 -0.122 RESID 52 (E): H 9.380 9.380 9.172 0.208 RESID 53 (K): N 109.200 109.200 116.912 -7.712 RESID 53 (K): HA 4.800 4.800 4.869 -0.069 RESID 53 (K): C 172.300 172.300 174.050 -1.750 RESID 53 (K): CA 54.840 54.840 54.768 0.072 RESID 53 (K): CB 34.250 34.250 35.955 -1.705 RESID 53 (K): H 7.190 7.190 7.436 -0.246 RESID 54 (V): N 120.380 120.380 121.265 -0.885 RESID 54 (V): HA 4.770 4.770 4.838 -0.068 RESID 54 (V): C 173.600 173.600 173.856 -0.256 RESID 54 (V): CA 61.040 61.040 60.231 0.809 RESID 54 (V): CB 34.700 34.700 35.656 -0.956 RESID 54 (V): H 8.450 8.450 8.380 0.070 RESID 55 (V): N 126.920 126.920 121.724 5.196 RESID 55 (V): HA 4.700 4.700 5.335 -0.635 RESID 55 (V): C 173.800 173.800 173.453 0.347 RESID 55 (V): CA 60.870 60.870 59.404 1.466 RESID 55 (V): CB 34.100 34.100 35.972 -1.872 RESID 55 (V): H 9.260 9.260 8.503 0.757 RESID 56 (F): N 126.130 126.130 127.042 -0.912 RESID 56 (F): HA 4.722 4.722 4.854 -0.132 RESID 56 (F): C 174.000 174.000 174.865 -0.865 RESID 56 (F): CA 56.580 56.580 56.103 0.477 RESID 56 (F): CB 40.890 40.890 40.592 0.298 RESID 56 (F): H 9.290 9.290 9.072 0.218 RESID 57 (H): N 124.180 124.180 125.338 -1.158 RESID 57 (H): HA 4.800 4.800 5.012 -0.212 RESID 57 (H): C 174.700 174.700 175.126 -0.426 RESID 57 (H): CA 55.320 55.320 56.753 -1.433 RESID 57 (H): CB 30.100 30.100 28.191 1.909 RESID 57 (H): H 8.690 8.690 8.209 0.481 RESID 58 (L): N 122.050 122.050 123.974 -1.924 RESID 58 (L): HA 4.310 4.310 4.605 -0.295 RESID 58 (L): C 174.400 174.400 176.812 -2.412 RESID 58 (L): CA 55.410 55.410 54.114 1.296 RESID 58 (L): CB 41.160 41.160 43.018 -1.858 RESID 58 (L): H 9.050 9.050 8.772 0.278 RESID 59 (H): N 118.510 118.510 118.212 0.298 RESID 59 (H): C 175.300 175.300 176.653 -1.353 RESID 59 (H): CA 59.110 59.110 55.393 3.717 RESID 59 (H): CB 30.930 30.930 31.956 -1.026 RESID 59 (H): H 5.160 5.160 7.991 -2.831 RESID 60 (E): N 122.190 122.190 123.539 -1.349 RESID 60 (E): HA 3.960 3.960 4.102 -0.142 RESID 60 (E): C 175.130 175.130 177.014 -1.884 RESID 60 (E): CA 59.010 59.010 58.840 0.170 RESID 60 (E): CB 28.820 28.820 28.655 0.165 RESID 60 (E): H 7.960 7.960 8.383 -0.423 RESID 61 (S): N 116.940 116.940 114.032 2.908 RESID 61 (S): HA 4.200 4.200 4.296 -0.096 RESID 61 (S): CA 60.010 60.010 60.132 -0.122 RESID 61 (S): CB 63.140 63.140 63.597 -0.457 RESID 61 (S): H 8.540 8.540 7.685 0.855 RESID 62 (F): N 123.700 123.700 122.310 1.390 RESID 62 (F): HA 4.590 4.590 4.832 -0.242 RESID 62 (F): CA 57.400 57.400 55.653 1.747 RESID 62 (F): CB 38.400 38.400 39.244 -0.844 RESID 62 (F): H 8.640 8.640 8.075 0.565 RESID 63 (P): HA 4.410 4.410 4.588 -0.178 RESID 63 (P): C 176.400 176.400 176.269 0.131 RESID 63 (P): CA 62.600 62.600 63.145 -0.545 RESID 63 (P): CB 31.860 31.860 32.195 -0.335 RESID 64 (R): N 116.840 116.840 120.481 -3.641 RESID 64 (R): HA 4.100 4.100 4.108 -0.008 RESID 64 (R): CA 55.610 55.610 56.051 -0.441 RESID 64 (R): CB 28.830 28.830 28.717 0.113 RESID 64 (R): H 8.890 8.890 8.891 -0.001 RESID 65 (P): HA 3.990 3.990 4.356 -0.366 RESID 65 (P): C 175.800 175.800 176.529 -0.729 RESID 65 (P): CA 65.810 65.810 64.528 1.282 RESID 65 (P): CB 31.880 31.880 32.229 -0.349 RESID 66 (K): N 119.035 119.035 119.433 -0.398 RESID 66 (K): HA 4.610 4.610 4.565 0.045 RESID 66 (K): C 175.400 175.400 175.481 -0.081 RESID 66 (K): CA 55.453 55.453 55.033 0.420 RESID 66 (K): CB 31.730 31.730 33.489 -1.759 RESID 66 (K): H 7.630 7.630 7.873 -0.243 RESID 67 (R): N 127.394 127.394 127.979 -0.585 RESID 67 (R): HA 4.740 4.740 4.695 0.045 RESID 67 (R): C 174.500 174.500 175.088 -0.588 RESID 67 (R): CA 52.800 52.800 53.150 -0.350 RESID 67 (R): CB 29.714 29.714 30.433 -0.719 RESID 67 (R): H 8.855 8.855 8.386 0.469 RESID 68 (V): N 124.388 124.388 120.955 3.433 RESID 68 (V): HA 4.580 4.580 5.371 -0.791 RESID 68 (V): C 176.850 176.850 176.058 0.792 RESID 68 (V): CA 62.073 62.073 60.475 1.597 RESID 68 (V): CB 33.604 33.604 33.276 0.328 RESID 68 (V): H 8.681 8.681 8.315 0.366 RESID 69 (C): N 127.080 127.080 127.291 -0.211 RESID 69 (C): HA 5.070 5.070 4.859 0.211 RESID 69 (C): CA 58.346 58.346 57.977 0.369 RESID 69 (C): CB 30.170 30.170 29.370 0.800 RESID 69 (C): H 9.455 9.455 9.180 0.275 RESID 70 (K): N 125.480 125.480 124.062 1.418 RESID 70 (K): HA 4.490 4.490 4.641 -0.151 RESID 70 (K): C 174.300 174.300 176.328 -2.028 RESID 70 (K): CA 57.360 57.360 57.180 0.180 RESID 70 (K): CB 33.170 33.170 33.554 -0.384 RESID 70 (K): H 9.050 9.050 8.702 0.348 RESID 71 (D): N 116.940 116.940 122.172 -5.232 RESID 71 (D): HA 5.100 5.100 4.786 0.314 RESID 71 (D): CA 51.080 51.080 53.565 -2.485 RESID 71 (D): CB 43.380 43.380 40.287 3.093 RESID 71 (D): H 7.620 7.620 8.217 -0.597 RESID 72 (P): HA 3.260 3.260 4.264 -1.004 RESID 72 (P): CA 60.650 60.650 62.684 -2.034 RESID 72 (P): CB 30.040 30.040 30.970 -0.930 RESID 73 (P): HA 4.100 4.100 3.964 0.136 RESID 73 (P): C 174.700 174.700 176.325 -1.625 RESID 73 (P): CA 61.690 61.690 63.830 -2.140 RESID 73 (P): CB 34.040 34.040 31.477 2.563 RESID 74 (Y): N 125.400 125.400 124.083 1.317 RESID 74 (Y): HA 4.850 4.850 4.380 0.470 RESID 74 (Y): C 172.900 172.900 175.295 -2.395 RESID 74 (Y): CA 55.670 55.670 58.862 -3.192 RESID 74 (Y): CB 35.400 35.400 36.521 -1.121 RESID 74 (Y): H 8.960 8.960 8.385 0.575 RESID 75 (K): N 121.400 121.400 119.621 1.779 RESID 75 (K): HA 5.590 5.590 5.509 0.081 RESID 75 (K): C 173.800 173.800 174.892 -1.092 RESID 75 (K): CA 54.650 54.650 54.248 0.402 RESID 75 (K): CB 35.890 35.890 37.171 -1.281 RESID 75 (K): H 7.670 7.670 7.954 -0.284 RESID 76 (V): N 119.800 119.800 122.552 -2.752 RESID 76 (V): HA 3.890 3.890 4.279 -0.389 RESID 76 (V): C 173.900 173.900 174.406 -0.506 RESID 76 (V): CA 61.730 61.730 60.455 1.275 RESID 76 (V): CB 35.540 35.540 35.057 0.483 RESID 76 (V): H 8.180 8.180 8.614 -0.434 RESID 77 (E): N 126.190 126.190 126.480 -0.290 RESID 77 (E): HA 4.950 4.950 5.098 -0.148 RESID 77 (E): C 174.700 174.700 175.311 -0.611 RESID 77 (E): CA 54.940 54.940 54.893 0.047 RESID 77 (E): CB 31.550 31.550 31.534 0.016 RESID 77 (E): H 8.270 8.270 8.720 -0.450 RESID 78 (E): N 126.180 126.180 123.711 2.469 RESID 78 (E): HA 4.450 4.450 4.614 -0.164 RESID 78 (E): C 175.400 175.400 173.652 1.748 RESID 78 (E): CA 54.000 54.000 54.067 -0.067 RESID 78 (E): CB 37.100 37.100 33.931 3.169 RESID 78 (E): H 7.870 7.870 8.003 -0.133 RESID 79 (S): N 112.109 112.109 114.672 -2.563 RESID 79 (S): HA 5.560 5.560 5.594 -0.034 RESID 79 (S): C 172.490 172.490 173.510 -1.020 RESID 79 (S): CA 57.754 57.754 56.062 1.692 RESID 79 (S): CB 65.861 65.861 65.503 0.358 RESID 79 (S): H 7.714 7.714 8.396 -0.682 RESID 80 (G): N 106.048 106.048 111.080 -5.032 RESID 80 (G): C 172.630 172.630 172.105 0.525 RESID 80 (G): CA 45.700 45.700 45.318 0.382 RESID 80 (G): H 8.828 8.828 8.876 -0.048 RESID 81 (Y): N 115.280 115.280 116.235 -0.955 RESID 81 (Y): HA 5.680 5.680 5.384 0.296 RESID 81 (Y): C 174.100 174.100 174.176 -0.076 RESID 81 (Y): CA 55.500 55.500 57.293 -1.793 RESID 81 (Y): CB 41.000 41.000 40.761 0.239 RESID 81 (Y): H 8.770 8.770 8.013 0.757 RESID 82 (A): N 122.350 122.350 122.870 -0.520 RESID 82 (A): HA 4.440 4.440 4.551 -0.111 RESID 82 (A): CA 51.040 51.040 51.310 -0.270 RESID 82 (A): CB 22.400 22.400 21.142 1.258 RESID 82 (A): H 7.160 7.160 7.071 0.089 RESID 83 (G): N 107.100 107.100 108.313 -1.213 RESID 83 (G): C 172.500 172.500 173.572 -1.072 RESID 83 (G): CA 44.610 44.610 44.442 0.168 RESID 83 (G): H 8.220 8.220 8.276 -0.056 RESID 84 (F): N 111.660 111.660 114.752 -3.092 RESID 84 (F): HA 4.690 4.690 4.562 0.128 RESID 84 (F): C 172.460 172.460 173.540 -1.080 RESID 84 (F): CA 56.500 56.500 56.290 0.210 RESID 84 (F): CB 38.580 38.580 39.772 -1.192 RESID 84 (F): H 7.700 7.700 8.369 -0.669 RESID 85 (I): N 117.810 117.810 121.714 -3.904 RESID 85 (I): HA 4.310 4.310 3.883 0.427 RESID 85 (I): CA 59.340 59.340 60.614 -1.274 RESID 85 (I): CB 35.260 35.260 36.721 -1.461 RESID 85 (I): H 8.340 8.340 8.391 -0.051 RESID 86 (L): N 108.130 108.130 129.370 -21.240 RESID 86 (L): HA 4.980 4.980 4.903 0.077 RESID 86 (L): CA 53.200 53.200 50.828 2.372 RESID 86 (L): CB 45.300 45.300 44.605 0.695 RESID 86 (L): H 9.900 9.900 8.593 1.307 RESID 87 (P): HA 5.100 5.100 4.636 0.464 RESID 87 (P): C 175.340 175.340 175.854 -0.514 RESID 87 (P): CA 63.110 63.110 62.881 0.229 RESID 87 (P): CB 31.560 31.560 31.343 0.217 RESID 88 (I): N 126.000 126.000 126.944 -0.944 RESID 88 (I): HA 4.790 4.790 4.492 0.298 RESID 88 (I): C 176.100 176.100 175.082 1.018 RESID 88 (I): CA 60.560 60.560 60.364 0.196 RESID 88 (I): CB 42.000 42.000 39.540 2.460 RESID 88 (I): H 9.380 9.380 8.440 0.940 RESID 89 (E): N 123.900 123.900 127.386 -3.486 RESID 89 (E): HA 5.200 5.200 5.261 -0.061 RESID 89 (E): C 173.800 173.800 175.504 -1.704 RESID 89 (E): CA 53.970 53.970 54.297 -0.327 RESID 89 (E): CB 34.380 34.380 32.060 2.320 RESID 89 (E): H 9.320 9.320 8.452 0.868 RESID 90 (V): N 123.980 123.980 124.620 -0.640 RESID 90 (V): HA 4.160 4.160 3.867 0.293 RESID 90 (V): C 174.800 174.800 174.547 0.253 RESID 90 (V): CA 61.390 61.390 61.808 -0.418 RESID 90 (V): CB 32.490 32.490 32.518 -0.028 RESID 90 (V): H 8.630 8.630 8.006 0.624 RESID 91 (Y): N 124.230 124.230 126.322 -2.092 RESID 91 (Y): HA 4.660 4.660 4.870 -0.210 RESID 91 (Y): C 176.800 176.800 175.787 1.013 RESID 91 (Y): CA 56.700 56.700 57.274 -0.574 RESID 91 (Y): CB 40.240 40.240 39.671 0.569 RESID 91 (Y): H 8.640 8.640 9.020 -0.380 RESID 92 (F): N 121.200 121.200 121.386 -0.186 RESID 92 (F): HA 5.660 5.660 5.340 0.320 RESID 92 (F): CA 56.510 56.510 55.442 1.068 RESID 92 (F): CB 42.000 42.000 42.713 -0.713 RESID 92 (F): H 8.750 8.750 9.166 -0.416 RESID 93 (K): N 123.450 123.450 123.164 0.286 RESID 93 (K): HA 4.600 4.600 4.531 0.069 RESID 93 (K): C 174.200 174.200 175.210 -1.010 RESID 93 (K): CA 55.180 55.180 55.966 -0.786 RESID 93 (K): CB 31.680 31.680 31.551 0.129 RESID 93 (K): H 8.560 8.560 8.858 -0.298 RESID 94 (N): N 118.800 118.800 122.799 -3.999 RESID 94 (N): HA 4.440 4.440 4.780 -0.340 RESID 94 (N): CA 51.210 51.210 52.331 -1.121 RESID 94 (N): CB 39.800 39.800 41.243 -1.443 RESID 94 (N): H 7.820 7.820 8.121 -0.301 RESID 95 (K): HA 4.330 4.330 4.404 -0.074 RESID 95 (K): C 175.800 175.800 175.154 0.646 RESID 95 (K): CA 56.210 56.210 56.598 -0.388 RESID 95 (K): CB 33.010 33.010 32.714 0.296 RESID 96 (E): N 118.330 118.330 119.249 -0.919 RESID 96 (E): HA 4.510 4.510 4.326 0.184 RESID 96 (E): C 173.200 173.200 175.583 -2.383 RESID 96 (E): CA 54.100 54.100 54.924 -0.824 RESID 96 (E): CB 31.470 31.470 30.432 1.038 RESID 96 (E): H 7.120 7.120 7.524 -0.404 RESID 97 (E): N 115.630 115.630 119.689 -4.059 RESID 97 (E): HA 4.430 4.430 4.212 0.218 RESID 97 (E): CA 54.860 54.860 55.553 -0.693 RESID 97 (E): CB 29.270 29.270 29.219 0.051 RESID 97 (E): H 8.060 8.060 8.607 -0.547 RESID 98 (P): HA 5.000 5.000 4.280 0.720 RESID 98 (P): C 175.900 175.900 176.759 -0.859 RESID 98 (P): CA 62.160 62.160 64.117 -1.957 RESID 98 (P): CB 34.000 34.000 31.825 2.175 RESID 99 (R): N 122.800 122.800 120.204 2.596 RESID 99 (R): HA 4.630 4.630 4.476 0.154 RESID 99 (R): C 175.800 175.800 175.546 0.254 RESID 99 (R): CA 56.200 56.200 55.787 0.413 RESID 99 (R): CB 30.410 30.410 30.388 0.022 RESID 99 (R): H 8.602 8.602 8.649 -0.047 RESID 100 (K): N 113.220 113.220 116.542 -3.322 RESID 100 (K): HA 4.940 4.940 4.928 0.012 RESID 100 (K): C 174.100 174.100 174.704 -0.604 RESID 100 (K): CA 53.391 53.391 53.932 -0.541 RESID 100 (K): CB 34.720 34.720 35.656 -0.936 RESID 100 (K): H 7.650 7.650 7.327 0.323 RESID 101 (V): N 116.230 116.230 117.338 -1.108 RESID 101 (V): HA 4.270 4.270 4.419 -0.149 RESID 101 (V): C 171.600 171.600 173.314 -1.714 RESID 101 (V): CA 60.260 60.260 59.265 0.995 RESID 101 (V): CB 35.180 35.180 35.622 -0.442 RESID 101 (V): H 8.120 8.120 8.082 0.038 RESID 102 (R): N 124.980 124.980 124.230 0.750 RESID 102 (R): HA 5.160 5.160 4.981 0.179 RESID 102 (R): C 174.340 174.340 175.013 -0.673 RESID 102 (R): CA 53.750 53.750 54.811 -1.061 RESID 102 (R): CB 33.350 33.350 31.894 1.456 RESID 102 (R): H 7.930 7.930 8.114 -0.184 RESID 103 (F): N 124.590 124.590 126.583 -1.993 RESID 103 (F): HA 4.792 4.792 4.784 0.008 RESID 103 (F): C 174.280 174.280 174.572 -0.292 RESID 103 (F): CA 55.480 55.480 54.724 0.756 RESID 103 (F): CB 42.250 42.250 40.240 2.010 RESID 103 (F): H 9.390 9.390 9.137 0.253 RESID 104 (D): N 124.700 124.700 124.069 0.631 RESID 104 (D): HA 4.799 4.799 4.583 0.216 RESID 104 (D): C 174.500 174.500 174.805 -0.305 RESID 104 (D): CA 54.390 54.390 54.109 0.281 RESID 104 (D): CB 40.230 40.230 40.618 -0.388 RESID 104 (D): H 9.010 9.010 8.980 0.030 RESID 105 (Y): N 129.840 129.840 124.554 5.286 RESID 105 (Y): HA 4.070 4.070 4.620 -0.550 RESID 105 (Y): C 173.100 173.100 173.253 -0.153 RESID 105 (Y): CA 58.680 58.680 56.831 1.849 RESID 105 (Y): CB 41.850 41.850 42.372 -0.522 RESID 105 (Y): H 8.140 8.140 8.119 0.021 RESID 106 (D): N 126.800 126.800 128.398 -1.598 RESID 106 (D): HA 4.220 4.220 4.342 -0.122 RESID 106 (D): C 172.900 172.900 174.223 -1.323 RESID 106 (D): CA 53.510 53.510 53.864 -0.354 RESID 106 (D): CB 39.500 39.500 41.588 -2.088 RESID 106 (D): H 7.730 7.730 8.302 -0.572 RESID 107 (L): N 132.150 132.150 127.939 4.211 RESID 107 (L): HA 2.840 2.840 3.361 -0.521 RESID 107 (L): C 172.100 172.100 174.618 -2.518 RESID 107 (L): CA 53.200 53.200 53.910 -0.710 RESID 107 (L): CB 39.240 39.240 40.876 -1.636 RESID 107 (L): H 7.770 7.770 7.660 0.110 RESID 108 (F): N 118.960 118.960 121.235 -2.275 RESID 108 (F): HA 4.690 4.690 4.864 -0.174 RESID 108 (F): C 174.300 174.300 173.496 0.804 RESID 108 (F): CA 54.690 54.690 55.180 -0.490 RESID 108 (F): CB 40.290 40.290 41.138 -0.848 RESID 108 (F): H 6.060 6.060 7.021 -0.961 RESID 109 (L): N 118.900 118.900 120.056 -1.156 RESID 109 (L): HA 4.400 4.400 4.609 -0.209 RESID 109 (L): CA 52.160 52.160 53.404 -1.244 RESID 109 (L): CB 43.080 43.080 45.447 -2.367 RESID 109 (L): H 8.388 8.388 8.186 0.202 RESID 111 (L): HA 4.440 4.440 4.374 0.066 RESID 111 (L): C 177.300 177.300 176.940 0.360 RESID 111 (L): CA 54.220 54.220 55.241 -1.021 RESID 111 (L): CB 43.870 43.870 42.256 1.614 RESID 112 (E): N 120.660 120.660 125.547 -4.887 RESID 112 (E): HA 4.170 4.170 3.991 0.179 RESID 112 (E): CA 58.460 58.460 58.302 0.158 RESID 112 (E): CB 29.190 29.190 29.905 -0.715 RESID 112 (E): H 8.780 8.780 8.876 -0.096 RESID 113 (G): C 173.900 173.900 173.428 0.472 RESID 113 (G): CA 44.950 44.950 45.007 -0.057 RESID 114 (H): N 120.890 120.890 119.009 1.881 RESID 114 (H): HA 4.906 4.906 5.028 -0.122 RESID 114 (H): CA 54.770 54.770 53.123 1.647 RESID 114 (H): CB 30.590 30.590 29.976 0.614 RESID 114 (H): H 7.934 7.934 7.518 0.416 RESID 115 (P): HA 4.800 4.800 5.043 -0.243 RESID 115 (P): CA 62.090 62.090 61.132 0.958 RESID 115 (P): CB 30.680 30.680 32.203 -1.523 RESID 116 (P): HA 4.210 4.210 4.689 -0.479 RESID 116 (P): C 176.600 176.600 175.831 0.769 RESID 116 (P): CB 32.300 32.300 32.494 -0.194 RESID 117 (V): N 127.480 127.480 127.167 0.313 RESID 117 (V): HA 3.790 3.790 4.341 -0.551 RESID 117 (V): CA 62.700 62.700 61.645 1.056 RESID 117 (V): CB 33.200 33.200 32.927 0.273 RESID 117 (V): H 8.890 8.890 8.108 0.782 RESID 118 (N): HA 4.990 4.990 5.151 -0.161 RESID 118 (N): C 172.700 172.700 173.677 -0.977 RESID 118 (N): CA 53.360 53.360 52.951 0.409 RESID 118 (N): CB 39.200 39.200 40.573 -1.373 RESID 119 (H): N 124.930 124.930 126.347 -1.417 RESID 119 (H): HA 4.820 4.820 5.062 -0.242 RESID 119 (H): C 173.500 173.500 173.003 0.497 RESID 119 (H): CA 56.970 56.970 55.514 1.456 RESID 119 (H): CB 34.270 34.270 33.750 0.520 RESID 119 (H): H 8.790 8.790 8.661 0.129 RESID 120 (L): N 128.280 128.280 124.711 3.569 RESID 120 (L): HA 4.950 4.950 4.711 0.239 RESID 120 (L): C 174.030 174.030 175.664 -1.634 RESID 120 (L): CA 54.000 54.000 53.631 0.369 RESID 120 (L): CB 46.600 46.600 45.377 1.223 RESID 120 (L): H 7.460 7.460 8.302 -0.842 RESID 121 (R): N 128.060 128.060 122.342 5.718 RESID 121 (R): HA 4.640 4.640 4.659 -0.019 RESID 121 (R): C 173.400 173.400 173.985 -0.585 RESID 121 (R): CA 54.360 54.360 55.096 -0.736 RESID 121 (R): CB 34.260 34.260 34.563 -0.303 RESID 121 (R): H 9.860 9.860 8.707 1.153 RESID 122 (C): N 125.290 125.290 123.139 2.151 RESID 122 (C): HA 5.020 5.020 5.504 -0.484 RESID 122 (C): C 174.600 174.600 174.147 0.453 RESID 122 (C): CA 58.290 58.290 57.241 1.049 RESID 122 (C): CB 28.030 28.030 30.175 -2.145 RESID 122 (C): H 8.835 8.835 8.680 0.155 RESID 123 (E): N 125.920 125.920 123.825 2.095 RESID 123 (E): HA 4.680 4.680 4.629 0.051 RESID 123 (E): C 174.500 174.500 174.464 0.036 RESID 123 (E): CA 54.420 54.420 54.469 -0.049 RESID 123 (E): CB 32.583 32.583 32.573 0.010 RESID 123 (E): H 8.970 8.970 9.033 -0.063 RESID 124 (K): N 121.837 121.837 123.401 -1.564 RESID 124 (K): HA 4.960 4.960 5.090 -0.130 RESID 124 (K): C 175.700 175.700 175.840 -0.140 RESID 124 (K): CA 55.357 55.357 54.837 0.520 RESID 124 (K): CB 34.189 34.189 34.437 -0.248 RESID 124 (K): H 8.652 8.652 8.442 0.210 RESID 125 (L): N 127.000 127.000 128.619 -1.619 RESID 125 (L): HA 4.650 4.650 4.578 0.072 RESID 125 (L): C 175.110 175.110 175.309 -0.199 RESID 125 (L): CA 53.854 53.854 53.873 -0.019 RESID 125 (L): CB 44.267 44.267 43.566 0.700 RESID 125 (L): H 9.175 9.175 9.064 0.111 RESID 126 (T): N 117.779 117.779 119.854 -2.075 RESID 126 (T): HA 4.650 4.650 4.596 0.054 RESID 126 (T): C 173.200 173.200 173.462 -0.262 RESID 126 (T): CA 62.036 62.036 61.790 0.246 RESID 126 (T): CB 70.284 70.284 69.796 0.488 RESID 126 (T): H 8.331 8.331 8.353 -0.022 RESID 127 (F): N 126.576 126.576 127.208 -0.632 RESID 127 (F): HA 4.590 4.590 4.960 -0.370 RESID 127 (F): C 174.860 174.860 174.310 0.550 RESID 127 (F): CA 56.864 56.864 55.170 1.694 RESID 127 (F): CB 39.000 39.000 40.390 -1.390 RESID 127 (F): H 9.051 9.051 8.891 0.160 RESID 128 (N): N 123.040 123.040 121.506 1.534 RESID 128 (N): HA 4.620 4.620 4.749 -0.129 RESID 128 (N): CA 54.480 54.480 53.117 1.363 RESID 128 (N): CB 39.460 39.460 38.822 0.638 RESID 128 (N): H 8.880 8.880 8.837 0.043 RESID 129 (N): HA 4.760 4.760 4.596 0.164 RESID 129 (N): CA 52.900 52.900 53.669 -0.769 RESID 129 (N): CB 38.730 38.730 37.438 1.292 RESID 130 (P): HA 4.790 4.790 4.560 0.230 RESID 130 (P): C 177.470 177.470 176.665 0.805 RESID 130 (P): CA 62.574 62.574 62.628 -0.054 RESID 130 (P): CB 32.310 32.310 32.443 -0.133 RESID 131 (T): N 113.400 113.400 110.188 3.212 RESID 131 (T): HA 4.300 4.300 4.291 0.009 RESID 131 (T): C 175.200 175.200 176.046 -0.846 RESID 131 (T): CA 62.200 62.200 61.322 0.878 RESID 131 (T): CB 70.600 70.600 69.741 0.859 RESID 131 (T): H 8.950 8.950 8.165 0.785 RESID 132 (E): N 122.199 122.199 125.070 -2.871 RESID 132 (E): HA 4.010 4.010 3.846 0.164 RESID 132 (E): C 178.700 178.700 177.985 0.715 RESID 132 (E): CA 60.294 60.294 60.662 -0.368 RESID 132 (E): CB 29.161 29.161 29.578 -0.417 RESID 132 (E): H 8.932 8.932 9.021 -0.089 RESID 133 (D): N 116.324 116.324 117.614 -1.290 RESID 133 (D): HA 4.330 4.330 4.396 -0.066 RESID 133 (D): C 177.800 177.800 178.302 -0.502 RESID 133 (D): CA 57.360 57.360 56.717 0.644 RESID 133 (D): CB 41.823 41.823 39.819 2.004 RESID 133 (D): H 8.490 8.490 8.790 -0.300 RESID 134 (F): N 119.914 119.914 122.329 -2.415 RESID 134 (F): HA 4.610 4.610 4.213 0.397 RESID 134 (F): C 177.300 177.300 177.057 0.243 RESID 134 (F): CA 59.538 59.538 60.135 -0.597 RESID 134 (F): CB 39.200 39.200 39.371 -0.171 RESID 134 (F): H 7.787 7.787 7.937 -0.150 RESID 135 (R): N 119.794 119.794 120.611 -0.817 RESID 135 (R): HA 3.350 3.350 3.755 -0.405 RESID 135 (R): C 177.370 177.370 178.053 -0.683 RESID 135 (R): CA 60.376 60.376 60.071 0.305 RESID 135 (R): CB 30.396 30.396 29.997 0.399 RESID 135 (R): H 9.087 9.087 8.173 0.914 RESID 136 (R): N 114.554 114.554 118.434 -3.880 RESID 136 (R): HA 3.820 3.820 3.983 -0.163 RESID 136 (R): C 178.950 178.950 178.537 0.413 RESID 136 (R): CA 59.300 59.300 59.899 -0.599 RESID 136 (R): CB 30.217 30.217 30.002 0.215 RESID 136 (R): H 7.747 7.747 8.265 -0.518 RESID 137 (K): N 118.298 118.298 118.551 -0.253 RESID 137 (K): HA 3.900 3.900 4.016 -0.116 RESID 137 (K): C 177.980 177.980 178.642 -0.662 RESID 137 (K): CA 60.395 60.395 59.276 1.119 RESID 137 (K): CB 32.447 32.447 32.211 0.236 RESID 137 (K): H 7.154 7.154 7.212 -0.058 RESID 138 (L): N 117.159 117.159 119.201 -2.042 RESID 138 (L): HA 3.420 3.420 3.845 -0.425 RESID 138 (L): C 179.100 179.100 178.646 0.454 RESID 138 (L): CA 57.231 57.231 57.248 -0.017 RESID 138 (L): CB 42.328 42.328 41.623 0.705 RESID 138 (L): H 7.709 7.709 7.785 -0.076 RESID 139 (L): N 115.158 115.158 115.515 -0.357 RESID 139 (L): HA 4.150 4.150 4.121 0.029 RESID 139 (L): C 177.600 177.600 178.303 -0.703 RESID 139 (L): CA 55.529 55.529 56.489 -0.960 RESID 139 (L): CB 41.744 41.744 41.883 -0.139 RESID 139 (L): H 7.507 7.507 8.163 -0.656 RESID 140 (K): N 120.256 120.256 118.419 1.837 RESID 140 (K): HA 4.110 4.110 4.096 0.014 RESID 140 (K): C 175.800 175.800 177.136 -1.336 RESID 140 (K): CA 57.052 57.052 57.146 -0.094 RESID 140 (K): CB 32.646 32.646 32.901 -0.255 RESID 140 (K): H 7.304 7.304 7.446 -0.142 N HA C CA CB H RESID 5 (A): -3.237 -0.175 ----- -0.187 -0.215 -0.260 RESID 6 (S): ----- -0.250 ----- 1.253 -0.254 ----- RESID 7 (S): ----- -0.314 ----- 0.033 0.835 ----- RESID 8 (C): ----- 0.050 0.570 1.010 -0.271 ----- RESID 9 (A): -6.503 -0.307 1.059 1.580 0.166 -0.352 RESID 10 (V): -3.813 -0.019 -1.000 0.196 1.525 0.044 RESID 11 (Q): 1.068 0.274 0.104 -0.378 1.429 0.232 RESID 12 (V): 0.476 0.281 -0.828 0.238 2.192 0.209 RESID 13 (K): 1.241 -0.269 -0.464 -0.110 -0.161 -0.111 RESID 14 (L): -3.094 -0.082 0.138 -0.068 0.244 -0.158 RESID 15 (E): -1.701 -0.236 -0.989 1.105 -0.821 0.018 RESID 16 (L): -2.638 -0.190 -1.403 0.205 3.173 0.542 RESID 17 (G): -2.390 ----- -1.303 2.234 ----- -1.737 RESID 18 (H): -5.547 0.520 -0.162 -0.074 1.771 -0.425 RESID 19 (R): -2.884 0.035 1.547 -0.461 -0.032 0.444 RESID 20 (A): -3.653 0.610 0.795 0.745 1.061 -0.656 RESID 21 (Q): -2.034 0.174 ----- 0.356 -0.592 0.831 RESID 22 (V): ----- -0.893 1.338 2.962 -2.877 ----- RESID 23 (R): 1.462 -0.548 ----- 1.669 0.327 0.217 RESID 24 (K): ----- -0.204 0.439 1.558 -0.250 ----- RESID 25 (K): -4.254 0.060 ----- -0.458 1.511 0.085 RESID 26 (P): ----- 0.039 0.524 -0.238 0.035 ----- RESID 27 (T): -4.645 0.186 0.322 0.527 1.207 0.258 RESID 28 (V): 2.431 -0.061 0.875 0.506 -0.265 0.386 RESID 29 (E): -3.537 -0.173 -0.217 1.935 -0.340 0.056 RESID 30 (G): -2.261 ----- 1.169 -0.830 ----- 0.305 RESID 31 (F): 1.554 -0.266 0.448 1.342 -5.104 0.118 RESID 32 (T): -2.903 -0.144 0.755 -0.065 0.455 -1.221 RESID 33 (H): 0.511 0.066 0.229 0.535 2.671 0.344 RESID 34 (D): -2.329 -0.115 -0.159 -0.278 -0.163 -0.204 RESID 35 (W): -3.065 0.089 1.213 0.627 1.961 0.397 RESID 36 (M): -1.916 -0.134 -0.984 0.908 -0.869 0.188 RESID 37 (V): 4.153 0.243 -2.121 -1.028 1.831 0.161 RESID 38 (F): 2.050 0.091 -0.537 0.563 0.530 -0.327 RESID 39 (V): -1.532 -0.772 -0.160 1.450 0.722 -0.421 RESID 40 (R): -1.214 0.144 -1.443 0.767 -1.035 0.914 RESID 41 (G): -1.303 ----- ----- 1.035 ----- 0.319 RESID 42 (P): ----- 0.061 0.350 -0.330 -0.545 ----- RESID 43 (E): -0.543 -0.144 0.354 0.257 0.449 0.173 RESID 44 (H): 1.281 0.155 1.194 0.527 -1.225 -0.265 RESID 45 (S): 0.424 0.046 -0.247 -0.773 0.235 0.199 RESID 46 (N): 1.707 0.167 1.002 0.929 -1.069 1.074 RESID 47 (I): -5.201 -0.074 -0.495 1.740 -0.436 -0.520 RESID 48 (Q): 2.201 0.188 -1.177 -0.257 -1.385 0.150 RESID 49 (H): -2.387 0.253 -0.304 -0.987 1.308 -0.281 RESID 50 (F): -1.731 0.378 -1.216 -0.379 1.342 0.226 RESID 51 (V): 6.518 -0.310 -1.061 0.304 0.511 -0.356 RESID 52 (E): 1.417 -0.470 -0.037 0.222 -0.122 0.208 RESID 53 (K): -7.712 -0.069 -1.750 0.072 -1.705 -0.246 RESID 54 (V): -0.885 -0.068 -0.256 0.809 -0.956 0.070 RESID 55 (V): 5.196 -0.635 0.347 1.466 -1.872 0.757 RESID 56 (F): -0.912 -0.132 -0.865 0.477 0.298 0.218 RESID 57 (H): -1.158 -0.212 -0.426 -1.433 1.909 0.481 RESID 58 (L): -1.924 -0.295 -2.412 1.296 -1.858 0.278 RESID 59 (H): 0.298 ----- -1.353 3.717 -1.026 -2.831 RESID 60 (E): -1.349 -0.142 -1.884 0.170 0.165 -0.423 RESID 61 (S): 2.908 -0.096 ----- -0.122 -0.457 0.855 RESID 62 (F): 1.390 -0.242 ----- 1.747 -0.844 0.565 RESID 63 (P): ----- -0.178 0.131 -0.545 -0.335 ----- RESID 64 (R): -3.641 -0.008 ----- -0.441 0.113 -0.001 RESID 65 (P): ----- -0.366 -0.729 1.282 -0.349 ----- RESID 66 (K): -0.398 0.045 -0.081 0.420 -1.759 -0.243 RESID 67 (R): -0.585 0.045 -0.588 -0.350 -0.719 0.469 RESID 68 (V): 3.433 -0.791 0.792 1.597 0.328 0.366 RESID 69 (C): -0.211 0.211 ----- 0.369 0.800 0.275 RESID 70 (K): 1.418 -0.151 -2.028 0.180 -0.384 0.348 RESID 71 (D): -5.232 0.314 ----- -2.485 3.093 -0.597 RESID 72 (P): ----- -1.004 ----- -2.034 -0.930 ----- RESID 73 (P): ----- 0.136 -1.625 -2.140 2.563 ----- RESID 74 (Y): 1.317 0.470 -2.395 -3.192 -1.121 0.575 RESID 75 (K): 1.779 0.081 -1.092 0.402 -1.281 -0.284 RESID 76 (V): -2.752 -0.389 -0.506 1.275 0.483 -0.434 RESID 77 (E): -0.290 -0.148 -0.611 0.047 0.016 -0.450 RESID 78 (E): 2.469 -0.164 1.748 -0.067 3.169 -0.133 RESID 79 (S): -2.563 -0.034 -1.020 1.692 0.358 -0.682 RESID 80 (G): -5.032 ----- 0.525 0.382 ----- -0.048 RESID 81 (Y): -0.955 0.296 -0.076 -1.793 0.239 0.757 RESID 82 (A): -0.520 -0.111 ----- -0.270 1.258 0.089 RESID 83 (G): -1.213 ----- -1.072 0.168 ----- -0.056 RESID 84 (F): -3.092 0.128 -1.080 0.210 -1.192 -0.669 RESID 85 (I): -3.904 0.427 ----- -1.274 -1.461 -0.051 RESID 86 (L): -21.240 0.077 ----- 2.372 0.695 1.307 RESID 87 (P): ----- 0.464 -0.514 0.229 0.217 ----- RESID 88 (I): -0.944 0.298 1.018 0.196 2.460 0.940 RESID 89 (E): -3.486 -0.061 -1.704 -0.327 2.320 0.868 RESID 90 (V): -0.640 0.293 0.253 -0.418 -0.028 0.624 RESID 91 (Y): -2.092 -0.210 1.013 -0.574 0.569 -0.380 RESID 92 (F): -0.186 0.320 ----- 1.068 -0.713 -0.416 RESID 93 (K): 0.286 0.069 -1.010 -0.786 0.129 -0.298 RESID 94 (N): -3.999 -0.340 ----- -1.121 -1.443 -0.301 RESID 95 (K): ----- -0.074 0.646 -0.388 0.296 ----- RESID 96 (E): -0.919 0.184 -2.383 -0.824 1.038 -0.404 RESID 97 (E): -4.059 0.218 ----- -0.693 0.051 -0.547 RESID 98 (P): ----- 0.720 -0.859 -1.957 2.175 ----- RESID 99 (R): 2.596 0.154 0.254 0.413 0.022 -0.047 RESID 100 (K): -3.322 0.012 -0.604 -0.541 -0.936 0.323 RESID 101 (V): -1.108 -0.149 -1.714 0.995 -0.442 0.038 RESID 102 (R): 0.750 0.179 -0.673 -1.061 1.456 -0.184 RESID 103 (F): -1.993 0.008 -0.292 0.756 2.010 0.253 RESID 104 (D): 0.631 0.216 -0.305 0.281 -0.388 0.030 RESID 105 (Y): 5.286 -0.550 -0.153 1.849 -0.522 0.021 RESID 106 (D): -1.598 -0.122 -1.323 -0.354 -2.088 -0.572 RESID 107 (L): 4.211 -0.521 -2.518 -0.710 -1.636 0.110 RESID 108 (F): -2.275 -0.174 0.804 -0.490 -0.848 -0.961 RESID 109 (L): -1.156 -0.209 ----- -1.244 -2.367 0.202 RESID 111 (L): ----- 0.066 0.360 -1.021 1.614 ----- RESID 112 (E): -4.887 0.179 ----- 0.158 -0.715 -0.096 RESID 113 (G): ----- ----- 0.472 -0.057 ----- ----- RESID 114 (H): 1.881 -0.122 ----- 1.647 0.614 0.416 RESID 115 (P): ----- -0.243 ----- 0.958 -1.523 ----- RESID 116 (P): ----- -0.479 0.769 ----- -0.194 ----- RESID 117 (V): 0.313 -0.551 ----- 1.056 0.273 0.782 RESID 118 (N): ----- -0.161 -0.977 0.409 -1.373 ----- RESID 119 (H): -1.417 -0.242 0.497 1.456 0.520 0.129 RESID 120 (L): 3.569 0.239 -1.634 0.369 1.223 -0.842 RESID 121 (R): 5.718 -0.019 -0.585 -0.736 -0.303 1.153 RESID 122 (C): 2.151 -0.484 0.453 1.049 -2.145 0.155 RESID 123 (E): 2.095 0.051 0.036 -0.049 0.010 -0.063 RESID 124 (K): -1.564 -0.130 -0.140 0.520 -0.248 0.210 RESID 125 (L): -1.619 0.072 -0.199 -0.019 0.700 0.111 RESID 126 (T): -2.075 0.054 -0.262 0.246 0.488 -0.022 RESID 127 (F): -0.632 -0.370 0.550 1.694 -1.390 0.160 RESID 128 (N): 1.534 -0.129 ----- 1.363 0.638 0.043 RESID 129 (N): ----- 0.164 ----- -0.769 1.292 ----- RESID 130 (P): ----- 0.230 0.805 -0.054 -0.133 ----- RESID 131 (T): 3.212 0.009 -0.846 0.878 0.859 0.785 RESID 132 (E): -2.871 0.164 0.715 -0.368 -0.417 -0.089 RESID 133 (D): -1.290 -0.066 -0.502 0.644 2.004 -0.300 RESID 134 (F): -2.415 0.397 0.243 -0.597 -0.171 -0.150 RESID 135 (R): -0.817 -0.405 -0.683 0.305 0.399 0.914 RESID 136 (R): -3.880 -0.163 0.413 -0.599 0.215 -0.518 RESID 137 (K): -0.253 -0.116 -0.662 1.119 0.236 -0.058 RESID 138 (L): -2.042 -0.425 0.454 -0.017 0.705 -0.076 RESID 139 (L): -0.357 0.029 -0.703 -0.960 -0.139 -0.656 RESID 140 (K): 1.837 0.014 -1.336 -0.094 -0.255 -0.142 DATA CS_STAT_INFO N RMS: 3.414 ppm Count: 114 Average Difference: 0.974 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 140 Average Difference: 0.056 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 110 Average Difference: 0.287 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 135 Average Difference: -0.213 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 130 Average Difference: -0.069 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 114 Average Difference: -0.019 +/- 0.560 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.987 -0.187 RESID 4 (M): CA 55.350 55.350 55.692 -0.342 RESID 4 (M): CB 32.880 32.880 31.073 1.807 RESID 5 (A): N 125.230 125.230 127.978 -2.748 RESID 5 (A): HA 4.350 4.350 4.738 -0.388 RESID 5 (A): CA 52.430 52.430 51.306 1.124 RESID 5 (A): CB 19.370 19.370 19.357 0.013 RESID 5 (A): H 8.320 8.320 7.961 0.359 RESID 6 (S): HA 4.490 4.490 4.333 0.157 RESID 6 (S): CA 58.200 58.200 57.943 0.257 RESID 6 (S): CB 63.700 63.700 63.513 0.187 RESID 7 (S): HA 4.530 4.530 5.362 -0.832 RESID 7 (S): CA 58.200 58.200 58.106 0.094 RESID 7 (S): CB 63.700 63.700 63.353 0.346 RESID 8 (C): HA 4.610 4.610 4.592 0.018 RESID 8 (C): C 173.500 173.500 173.206 0.294 RESID 8 (C): CA 58.340 58.340 58.135 0.205 RESID 8 (C): CB 28.490 28.490 30.905 -2.415 RESID 9 (A): N 124.700 124.700 128.217 -3.517 RESID 9 (A): HA 4.790 4.790 5.136 -0.346 RESID 9 (A): C 177.400 177.400 176.539 0.861 RESID 9 (A): CA 52.070 52.070 50.986 1.084 RESID 9 (A): CB 20.629 20.629 20.056 0.573 RESID 9 (A): H 7.960 7.960 8.468 -0.508 RESID 10 (V): N 120.124 120.124 123.956 -3.832 RESID 10 (V): HA 4.290 4.290 4.259 0.031 RESID 10 (V): C 173.900 173.900 175.007 -1.107 RESID 10 (V): CA 61.550 61.550 61.189 0.361 RESID 10 (V): CB 34.900 34.900 33.340 1.560 RESID 10 (V): H 8.424 8.424 8.431 -0.007 RESID 11 (Q): N 125.818 125.818 123.932 1.886 RESID 11 (Q): HA 5.560 5.560 5.342 0.218 RESID 11 (Q): C 175.400 175.400 175.363 0.037 RESID 11 (Q): CA 54.123 54.123 54.336 -0.213 RESID 11 (Q): CB 32.029 32.029 31.363 0.666 RESID 11 (Q): H 8.636 8.636 8.369 0.267 RESID 12 (V): N 119.106 119.106 117.098 2.008 RESID 12 (V): HA 4.630 4.630 4.359 0.271 RESID 12 (V): C 173.800 173.800 174.467 -0.667 RESID 12 (V): CA 59.800 59.800 59.443 0.357 RESID 12 (V): CB 35.711 35.711 33.843 1.868 RESID 12 (V): H 8.827 8.827 8.565 0.262 RESID 13 (K): N 121.700 121.700 122.489 -0.789 RESID 13 (K): HA 5.200 5.200 5.216 -0.016 RESID 13 (K): C 175.030 175.030 174.998 0.032 RESID 13 (K): CA 55.430 55.430 55.383 0.048 RESID 13 (K): CB 35.920 35.920 34.880 1.040 RESID 13 (K): H 8.234 8.234 8.399 -0.165 RESID 14 (L): N 119.100 119.100 125.434 -6.334 RESID 14 (L): HA 4.950 4.950 5.330 -0.380 RESID 14 (L): C 175.110 175.110 175.361 -0.251 RESID 14 (L): CA 53.357 53.357 53.434 -0.077 RESID 14 (L): CB 46.921 46.921 45.329 1.592 RESID 14 (L): H 8.840 8.840 9.076 -0.236 RESID 15 (E): N 120.978 120.978 123.444 -2.466 RESID 15 (E): HA 4.990 4.990 5.371 -0.381 RESID 15 (E): C 173.800 173.800 175.282 -1.482 RESID 15 (E): CA 55.428 55.428 54.012 1.416 RESID 15 (E): CB 31.826 31.826 32.470 -0.644 RESID 15 (E): H 9.181 9.181 9.115 0.066 RESID 16 (L): N 124.438 124.438 128.078 -3.640 RESID 16 (L): HA 5.110 5.110 5.164 -0.054 RESID 16 (L): C 174.700 174.700 176.166 -1.466 RESID 16 (L): CA 53.076 53.076 52.711 0.365 RESID 16 (L): CB 44.892 44.892 40.291 4.601 RESID 16 (L): H 8.891 8.891 8.850 0.041 RESID 17 (G): N 108.067 108.067 111.034 -2.967 RESID 17 (G): C 170.350 170.350 171.528 -1.178 RESID 17 (G): CA 46.984 46.984 44.316 2.668 RESID 17 (G): H 7.227 7.227 9.009 -1.782 RESID 18 (H): N 111.200 111.200 116.469 -5.269 RESID 18 (H): HA 5.620 5.620 5.154 0.466 RESID 18 (H): C 172.400 172.400 172.635 -0.235 RESID 18 (H): CA 54.940 54.940 54.829 0.111 RESID 18 (H): CB 34.160 34.160 32.457 1.703 RESID 18 (H): H 8.150 8.150 8.511 -0.361 RESID 19 (R): N 117.800 117.800 120.637 -2.837 RESID 19 (R): HA 5.100 5.100 5.391 -0.291 RESID 19 (R): C 175.800 175.800 174.686 1.114 RESID 19 (R): CA 53.500 53.500 54.017 -0.517 RESID 19 (R): CB 34.650 34.650 34.469 0.181 RESID 19 (R): H 9.010 9.010 8.709 0.301 RESID 20 (A): N 120.390 120.390 123.524 -3.134 RESID 20 (A): HA 5.540 5.540 5.308 0.232 RESID 20 (A): C 175.800 175.800 175.168 0.632 RESID 20 (A): CA 51.590 51.590 51.184 0.406 RESID 20 (A): CB 23.750 23.750 22.583 1.167 RESID 20 (A): H 8.070 8.070 8.742 -0.672 RESID 21 (Q): N 121.790 121.790 123.127 -1.337 RESID 21 (Q): HA 5.230 5.230 4.883 0.347 RESID 21 (Q): CA 54.330 54.330 53.948 0.382 RESID 21 (Q): CB 32.900 32.900 32.400 0.500 RESID 21 (Q): H 9.240 9.240 8.893 0.347 RESID 22 (V): HA 3.630 3.630 4.471 -0.841 RESID 22 (V): C 176.500 176.500 175.341 1.159 RESID 22 (V): CA 63.030 63.030 60.252 2.777 RESID 22 (V): CB 31.600 31.600 34.044 -2.444 RESID 23 (R): N 127.840 127.840 125.891 1.949 RESID 23 (R): HA 4.130 4.130 4.631 -0.501 RESID 23 (R): CA 56.200 56.200 54.993 1.207 RESID 23 (R): CB 32.150 32.150 31.131 1.019 RESID 23 (R): H 8.720 8.720 8.778 -0.058 RESID 24 (K): HA 4.040 4.040 4.147 -0.107 RESID 24 (K): C 176.960 176.960 176.302 0.658 RESID 24 (K): CA 58.800 58.800 58.011 0.788 RESID 24 (K): CB 32.060 32.060 32.718 -0.658 RESID 25 (K): N 115.870 115.870 119.140 -3.270 RESID 25 (K): HA 4.830 4.830 4.723 0.107 RESID 25 (K): CA 52.960 52.960 53.439 -0.479 RESID 25 (K): CB 35.080 35.080 33.688 1.392 RESID 25 (K): H 7.720 7.720 7.645 0.075 RESID 26 (P): HA 4.830 4.830 4.516 0.314 RESID 26 (P): C 177.400 177.400 176.934 0.466 RESID 26 (P): CA 62.650 62.650 63.114 -0.464 RESID 26 (P): CB 32.390 32.390 32.264 0.126 RESID 27 (T): N 111.270 111.270 114.763 -3.493 RESID 27 (T): HA 4.530 4.530 4.246 0.284 RESID 27 (T): C 177.300 177.300 177.048 0.252 RESID 27 (T): CA 61.300 61.300 61.547 -0.247 RESID 27 (T): CB 71.460 71.460 69.942 1.518 RESID 27 (T): H 8.380 8.380 8.264 0.116 RESID 28 (V): N 121.170 121.170 118.901 2.269 RESID 28 (V): HA 3.883 3.883 3.949 -0.066 RESID 28 (V): C 177.030 177.030 176.089 0.941 RESID 28 (V): CA 65.200 65.200 64.690 0.510 RESID 28 (V): CB 31.400 31.400 31.604 -0.204 RESID 28 (V): H 8.910 8.910 8.488 0.422 RESID 29 (E): N 116.800 116.800 120.484 -3.684 RESID 29 (E): HA 3.920 3.920 4.064 -0.144 RESID 29 (E): C 176.200 176.200 176.559 -0.359 RESID 29 (E): CA 57.250 57.250 55.508 1.742 RESID 29 (E): CB 28.170 28.170 28.326 -0.156 RESID 29 (E): H 7.990 7.990 7.969 0.021 RESID 30 (G): N 105.500 105.500 107.764 -2.264 RESID 30 (G): C 174.900 174.900 173.858 1.042 RESID 30 (G): CA 44.460 44.460 45.377 -0.917 RESID 30 (G): H 7.950 7.950 7.631 0.319 RESID 31 (F): N 119.300 119.300 118.703 0.597 RESID 31 (F): HA 4.760 4.760 4.889 -0.129 RESID 31 (F): C 176.400 176.400 176.209 0.191 RESID 31 (F): CA 55.900 55.900 54.622 1.278 RESID 31 (F): CB 35.500 35.500 39.766 -4.266 RESID 31 (F): H 7.520 7.520 7.464 0.056 RESID 32 (T): N 112.300 112.300 116.423 -4.123 RESID 32 (T): HA 4.330 4.330 4.367 -0.037 RESID 32 (T): C 175.200 175.200 174.413 0.787 RESID 32 (T): CA 62.780 62.780 63.306 -0.526 RESID 32 (T): CB 70.350 70.350 69.665 0.685 RESID 32 (T): H 7.770 7.770 8.904 -1.134 RESID 33 (H): N 121.900 121.900 120.847 1.053 RESID 33 (H): HA 5.500 5.500 5.487 0.013 RESID 33 (H): C 173.880 173.880 173.507 0.373 RESID 33 (H): CA 56.780 56.780 56.068 0.712 RESID 33 (H): CB 35.640 35.640 33.452 2.188 RESID 33 (H): H 9.110 9.110 8.766 0.344 RESID 34 (D): N 120.300 120.300 122.794 -2.494 RESID 34 (D): HA 5.400 5.400 5.551 -0.151 RESID 34 (D): C 175.100 175.100 175.039 0.061 RESID 34 (D): CA 53.310 53.310 53.586 -0.276 RESID 34 (D): CB 43.000 43.000 43.506 -0.506 RESID 34 (D): H 8.810 8.810 9.129 -0.319 RESID 35 (W): N 119.800 119.800 122.460 -2.660 RESID 35 (W): HA 5.730 5.730 5.606 0.124 RESID 35 (W): C 174.900 174.900 173.567 1.333 RESID 35 (W): CA 54.900 54.900 54.342 0.558 RESID 35 (W): CB 34.670 34.670 32.763 1.907 RESID 35 (W): H 9.250 9.250 8.891 0.359 RESID 36 (M): N 120.980 120.980 123.735 -2.755 RESID 36 (M): HA 5.750 5.750 5.854 -0.104 RESID 36 (M): C 173.700 173.700 174.800 -1.100 RESID 36 (M): CA 54.830 54.830 53.842 0.988 RESID 36 (M): CB 35.220 35.220 35.795 -0.576 RESID 36 (M): H 9.080 9.080 9.076 0.004 RESID 37 (V): N 126.220 126.220 122.552 3.668 RESID 37 (V): HA 5.310 5.310 5.176 0.134 RESID 37 (V): C 172.300 172.300 174.558 -2.258 RESID 37 (V): CA 58.540 58.540 59.813 -1.273 RESID 37 (V): CB 35.070 35.070 33.102 1.968 RESID 37 (V): H 9.080 9.080 9.033 0.047 RESID 38 (F): N 120.640 120.640 118.705 1.935 RESID 38 (F): HA 5.970 5.970 6.005 -0.035 RESID 38 (F): C 172.960 172.960 173.488 -0.528 RESID 38 (F): CA 56.130 56.130 55.518 0.612 RESID 38 (F): CB 43.000 43.000 42.553 0.447 RESID 38 (F): H 8.320 8.320 8.936 -0.616 RESID 39 (V): N 116.500 116.500 117.522 -1.022 RESID 39 (V): HA 5.010 5.010 5.811 -0.801 RESID 39 (V): C 174.700 174.700 174.869 -0.169 RESID 39 (V): CA 61.640 61.640 60.173 1.467 RESID 39 (V): CB 35.400 35.400 35.132 0.268 RESID 39 (V): H 8.580 8.580 9.014 -0.434 RESID 40 (R): N 124.100 124.100 124.137 -0.037 RESID 40 (R): HA 5.080 5.080 5.179 -0.099 RESID 40 (R): C 173.800 173.800 175.551 -1.751 RESID 40 (R): CA 54.300 54.300 53.668 0.632 RESID 40 (R): CB 33.580 33.580 34.590 -1.010 RESID 40 (R): H 9.880 9.880 9.055 0.825 RESID 41 (G): N 107.640 107.640 107.935 -0.295 RESID 41 (G): CA 43.970 43.970 42.908 1.062 RESID 41 (G): H 8.910 8.910 7.997 0.913 RESID 42 (P): HA 4.490 4.490 4.361 0.129 RESID 42 (P): C 177.300 177.300 175.935 1.365 RESID 42 (P): CA 62.440 62.440 63.660 -1.220 RESID 42 (P): CB 32.110 32.110 31.210 0.900 RESID 43 (E): N 121.050 121.050 120.971 0.079 RESID 43 (E): HA 3.790 3.790 3.902 -0.112 RESID 43 (E): C 176.110 176.110 175.312 0.798 RESID 43 (E): CA 57.850 57.850 57.586 0.264 RESID 43 (E): CB 27.850 27.850 26.890 0.960 RESID 43 (E): H 9.060 9.060 8.967 0.093 RESID 44 (H): N 114.100 114.100 110.015 4.085 RESID 44 (H): HA 4.351 4.351 4.022 0.329 RESID 44 (H): C 175.170 175.170 174.028 1.142 RESID 44 (H): CA 57.650 57.650 57.426 0.224 RESID 44 (H): CB 28.370 28.370 28.205 0.165 RESID 44 (H): H 8.420 8.420 8.056 0.364 RESID 45 (S): N 115.540 115.540 115.283 0.257 RESID 45 (S): HA 4.560 4.560 4.372 0.188 RESID 45 (S): C 173.700 173.700 174.252 -0.552 RESID 45 (S): CA 58.710 58.710 59.466 -0.756 RESID 45 (S): CB 64.500 64.500 63.987 0.513 RESID 45 (S): H 7.870 7.870 7.498 0.372 RESID 46 (N): N 123.900 123.900 122.844 1.056 RESID 46 (N): HA 5.120 5.120 4.674 0.446 RESID 46 (N): C 176.300 176.300 175.690 0.610 RESID 46 (N): CA 52.690 52.690 53.470 -0.780 RESID 46 (N): CB 38.730 38.730 39.199 -0.469 RESID 46 (N): H 9.480 9.480 8.773 0.707 RESID 47 (I): N 115.240 115.240 120.014 -4.774 RESID 47 (I): HA 3.940 3.940 4.103 -0.163 RESID 47 (I): C 176.000 176.000 176.675 -0.675 RESID 47 (I): CA 63.200 63.200 61.366 1.834 RESID 47 (I): CB 36.700 36.700 37.205 -0.505 RESID 47 (I): H 8.170 8.170 8.402 -0.232 RESID 48 (Q): N 123.200 123.200 120.591 2.609 RESID 48 (Q): HA 4.280 4.280 4.263 0.017 RESID 48 (Q): C 175.670 175.670 177.225 -1.555 RESID 48 (Q): CA 57.900 57.900 58.008 -0.108 RESID 48 (Q): CB 26.990 26.990 27.828 -0.838 RESID 48 (Q): H 8.850 8.850 8.369 0.481 RESID 49 (H): N 115.400 115.400 117.808 -2.408 RESID 49 (H): HA 4.570 4.570 4.412 0.158 RESID 49 (H): C 176.380 176.380 176.765 -0.385 RESID 49 (H): CA 58.750 58.750 59.001 -0.251 RESID 49 (H): CB 31.620 31.620 30.388 1.232 RESID 49 (H): H 7.400 7.400 8.000 -0.600 RESID 50 (F): N 109.800 109.800 112.447 -2.647 RESID 50 (F): HA 5.230 5.230 4.847 0.383 RESID 50 (F): C 173.800 173.800 174.607 -0.807 RESID 50 (F): CA 56.660 56.660 57.296 -0.636 RESID 50 (F): CB 41.000 41.000 40.268 0.732 RESID 50 (F): H 7.570 7.570 7.618 -0.048 RESID 51 (V): N 127.810 127.810 121.316 6.494 RESID 51 (V): HA 4.370 4.370 4.599 -0.229 RESID 51 (V): C 174.500 174.500 175.548 -1.048 RESID 51 (V): CA 63.000 63.000 63.057 -0.057 RESID 51 (V): CB 33.280 33.280 32.599 0.681 RESID 51 (V): H 7.810 7.810 8.133 -0.323 RESID 52 (E): N 130.700 130.700 129.312 1.388 RESID 52 (E): HA 3.980 3.980 4.496 -0.516 RESID 52 (E): C 175.400 175.400 175.455 -0.055 RESID 52 (E): CA 58.000 58.000 57.286 0.714 RESID 52 (E): CB 31.580 31.580 31.817 -0.237 RESID 52 (E): H 9.380 9.380 9.267 0.113 RESID 53 (K): N 109.200 109.200 118.018 -8.818 RESID 53 (K): HA 4.800 4.800 4.763 0.037 RESID 53 (K): C 172.300 172.300 174.278 -1.978 RESID 53 (K): CA 54.840 54.840 54.715 0.125 RESID 53 (K): CB 34.250 34.250 35.753 -1.503 RESID 53 (K): H 7.190 7.190 7.524 -0.334 RESID 54 (V): N 120.380 120.380 121.647 -1.267 RESID 54 (V): HA 4.770 4.770 4.761 0.009 RESID 54 (V): C 173.600 173.600 173.918 -0.318 RESID 54 (V): CA 61.040 61.040 60.211 0.829 RESID 54 (V): CB 34.700 34.700 35.574 -0.874 RESID 54 (V): H 8.450 8.450 8.388 0.062 RESID 55 (V): N 126.920 126.920 121.494 5.426 RESID 55 (V): HA 4.700 4.700 5.307 -0.607 RESID 55 (V): C 173.800 173.800 173.466 0.334 RESID 55 (V): CA 60.870 60.870 59.476 1.394 RESID 55 (V): CB 34.100 34.100 35.948 -1.848 RESID 55 (V): H 9.260 9.260 8.562 0.698 RESID 56 (F): N 126.130 126.130 127.009 -0.879 RESID 56 (F): HA 4.722 4.722 4.853 -0.131 RESID 56 (F): C 174.000 174.000 174.868 -0.868 RESID 56 (F): CA 56.580 56.580 56.078 0.502 RESID 56 (F): CB 40.890 40.890 40.547 0.343 RESID 56 (F): H 9.290 9.290 9.245 0.045 RESID 57 (H): N 124.180 124.180 125.367 -1.187 RESID 57 (H): HA 4.800 4.800 4.955 -0.155 RESID 57 (H): C 174.700 174.700 175.111 -0.411 RESID 57 (H): CA 55.320 55.320 56.790 -1.470 RESID 57 (H): CB 30.100 30.100 28.091 2.009 RESID 57 (H): H 8.690 8.690 8.251 0.439 RESID 58 (L): N 122.050 122.050 123.978 -1.928 RESID 58 (L): HA 4.310 4.310 4.520 -0.210 RESID 58 (L): C 174.400 174.400 177.034 -2.634 RESID 58 (L): CA 55.410 55.410 54.267 1.143 RESID 58 (L): CB 41.160 41.160 42.852 -1.692 RESID 58 (L): H 9.050 9.050 8.827 0.223 RESID 59 (H): N 118.510 118.510 118.366 0.144 RESID 59 (H): C 175.300 175.300 176.889 -1.589 RESID 59 (H): CA 59.110 59.110 55.469 3.641 RESID 59 (H): CB 30.930 30.930 30.989 -0.059 RESID 59 (H): H 5.160 5.160 7.905 -2.745 RESID 60 (E): N 122.190 122.190 124.132 -1.942 RESID 60 (E): HA 3.960 3.960 4.167 -0.207 RESID 60 (E): C 175.130 175.130 177.552 -2.422 RESID 60 (E): CA 59.010 59.010 58.875 0.135 RESID 60 (E): CB 28.820 28.820 29.133 -0.313 RESID 60 (E): H 7.960 7.960 8.711 -0.751 RESID 61 (S): N 116.940 116.940 112.286 4.654 RESID 61 (S): HA 4.200 4.200 4.448 -0.248 RESID 61 (S): CA 60.010 60.010 58.628 1.382 RESID 61 (S): CB 63.140 63.140 63.733 -0.593 RESID 61 (S): H 8.540 8.540 8.221 0.319 RESID 62 (F): N 123.700 123.700 122.808 0.892 RESID 62 (F): HA 4.590 4.590 4.736 -0.146 RESID 62 (F): CA 57.400 57.400 56.202 1.198 RESID 62 (F): CB 38.400 38.400 39.006 -0.606 RESID 62 (F): H 8.640 8.640 8.005 0.635 RESID 63 (P): HA 4.410 4.410 4.531 -0.121 RESID 63 (P): C 176.400 176.400 176.242 0.158 RESID 63 (P): CA 62.600 62.600 63.374 -0.774 RESID 63 (P): CB 31.860 31.860 31.979 -0.119 RESID 64 (R): N 116.840 116.840 120.383 -3.543 RESID 64 (R): HA 4.100 4.100 4.120 -0.020 RESID 64 (R): CA 55.610 55.610 56.104 -0.494 RESID 64 (R): CB 28.830 28.830 28.629 0.201 RESID 64 (R): H 8.890 8.890 8.846 0.044 RESID 65 (P): HA 3.990 3.990 4.369 -0.379 RESID 65 (P): C 175.800 175.800 176.680 -0.880 RESID 65 (P): CA 65.810 65.810 64.678 1.131 RESID 65 (P): CB 31.880 31.880 32.264 -0.385 RESID 66 (K): N 119.035 119.035 119.431 -0.396 RESID 66 (K): HA 4.610 4.610 4.570 0.040 RESID 66 (K): C 175.400 175.400 175.554 -0.154 RESID 66 (K): CA 55.453 55.453 55.137 0.316 RESID 66 (K): CB 31.730 31.730 33.278 -1.548 RESID 66 (K): H 7.630 7.630 7.923 -0.293 RESID 67 (R): N 127.394 127.394 128.024 -0.630 RESID 67 (R): HA 4.740 4.740 4.702 0.038 RESID 67 (R): C 174.500 174.500 175.093 -0.593 RESID 67 (R): CA 52.800 52.800 53.095 -0.295 RESID 67 (R): CB 29.714 29.714 30.430 -0.716 RESID 67 (R): H 8.855 8.855 8.515 0.340 RESID 68 (V): N 124.388 124.388 120.595 3.793 RESID 68 (V): HA 4.580 4.580 5.355 -0.775 RESID 68 (V): C 176.850 176.850 176.003 0.847 RESID 68 (V): CA 62.073 62.073 60.534 1.539 RESID 68 (V): CB 33.604 33.604 33.525 0.079 RESID 68 (V): H 8.681 8.681 8.367 0.314 RESID 69 (C): N 127.080 127.080 127.788 -0.708 RESID 69 (C): HA 5.070 5.070 4.846 0.224 RESID 69 (C): CA 58.346 58.346 58.568 -0.222 RESID 69 (C): CB 30.170 30.170 29.274 0.896 RESID 69 (C): H 9.455 9.455 9.145 0.310 RESID 70 (K): N 125.480 125.480 124.113 1.367 RESID 70 (K): HA 4.490 4.490 4.654 -0.164 RESID 70 (K): C 174.300 174.300 176.666 -2.366 RESID 70 (K): CA 57.360 57.360 57.471 -0.111 RESID 70 (K): CB 33.170 33.170 33.562 -0.392 RESID 70 (K): H 9.050 9.050 8.705 0.345 RESID 71 (D): N 116.940 116.940 122.062 -5.122 RESID 71 (D): HA 5.100 5.100 4.765 0.335 RESID 71 (D): CA 51.080 51.080 54.090 -3.010 RESID 71 (D): CB 43.380 43.380 40.803 2.577 RESID 71 (D): H 7.620 7.620 8.185 -0.565 RESID 72 (P): HA 3.260 3.260 4.273 -1.013 RESID 72 (P): CA 60.650 60.650 62.633 -1.983 RESID 72 (P): CB 30.040 30.040 30.881 -0.841 RESID 73 (P): HA 4.100 4.100 3.909 0.191 RESID 73 (P): C 174.700 174.700 176.363 -1.663 RESID 73 (P): CA 61.690 61.690 63.835 -2.145 RESID 73 (P): CB 34.040 34.040 31.538 2.502 RESID 74 (Y): N 125.400 125.400 124.644 0.756 RESID 74 (Y): HA 4.850 4.850 4.376 0.474 RESID 74 (Y): C 172.900 172.900 175.505 -2.605 RESID 74 (Y): CA 55.670 55.670 59.239 -3.569 RESID 74 (Y): CB 35.400 35.400 36.935 -1.535 RESID 74 (Y): H 8.960 8.960 8.268 0.692 RESID 75 (K): N 121.400 121.400 119.645 1.755 RESID 75 (K): HA 5.590 5.590 5.466 0.124 RESID 75 (K): C 173.800 173.800 174.605 -0.805 RESID 75 (K): CA 54.650 54.650 54.266 0.384 RESID 75 (K): CB 35.890 35.890 37.192 -1.302 RESID 75 (K): H 7.670 7.670 8.066 -0.396 RESID 76 (V): N 119.800 119.800 122.343 -2.543 RESID 76 (V): HA 3.890 3.890 4.314 -0.424 RESID 76 (V): C 173.900 173.900 174.470 -0.570 RESID 76 (V): CA 61.730 61.730 60.454 1.276 RESID 76 (V): CB 35.540 35.540 35.135 0.405 RESID 76 (V): H 8.180 8.180 8.446 -0.266 RESID 77 (E): N 126.190 126.190 126.436 -0.246 RESID 77 (E): HA 4.950 4.950 5.071 -0.121 RESID 77 (E): C 174.700 174.700 175.392 -0.692 RESID 77 (E): CA 54.940 54.940 54.978 -0.039 RESID 77 (E): CB 31.550 31.550 31.462 0.088 RESID 77 (E): H 8.270 8.270 8.738 -0.468 RESID 78 (E): N 126.180 126.180 124.031 2.149 RESID 78 (E): HA 4.450 4.450 4.583 -0.133 RESID 78 (E): C 175.400 175.400 173.668 1.732 RESID 78 (E): CA 54.000 54.000 54.085 -0.085 RESID 78 (E): CB 37.100 37.100 33.802 3.298 RESID 78 (E): H 7.870 7.870 8.248 -0.378 RESID 79 (S): N 112.109 112.109 114.227 -2.118 RESID 79 (S): HA 5.560 5.560 5.549 0.011 RESID 79 (S): C 172.490 172.490 173.441 -0.951 RESID 79 (S): CA 57.754 57.754 56.218 1.536 RESID 79 (S): CB 65.861 65.861 65.710 0.150 RESID 79 (S): H 7.714 7.714 8.373 -0.659 RESID 80 (G): N 106.048 106.048 110.519 -4.471 RESID 80 (G): C 172.630 172.630 172.078 0.552 RESID 80 (G): CA 45.700 45.700 45.369 0.331 RESID 80 (G): H 8.828 8.828 9.032 -0.204 RESID 81 (Y): N 115.280 115.280 113.680 1.600 RESID 81 (Y): HA 5.680 5.680 5.342 0.338 RESID 81 (Y): C 174.100 174.100 174.235 -0.135 RESID 81 (Y): CA 55.500 55.500 57.600 -2.100 RESID 81 (Y): CB 41.000 41.000 40.433 0.567 RESID 81 (Y): H 8.770 8.770 8.194 0.576 RESID 82 (A): N 122.350 122.350 123.098 -0.748 RESID 82 (A): HA 4.440 4.440 4.522 -0.082 RESID 82 (A): CA 51.040 51.040 51.257 -0.217 RESID 82 (A): CB 22.400 22.400 20.828 1.572 RESID 82 (A): H 7.160 7.160 7.198 -0.038 RESID 83 (G): N 107.100 107.100 109.224 -2.124 RESID 83 (G): C 172.500 172.500 173.561 -1.061 RESID 83 (G): CA 44.610 44.610 44.855 -0.245 RESID 83 (G): H 8.220 8.220 8.325 -0.105 RESID 84 (F): N 111.660 111.660 116.818 -5.158 RESID 84 (F): HA 4.690 4.690 4.547 0.143 RESID 84 (F): C 172.460 172.460 173.279 -0.819 RESID 84 (F): CA 56.500 56.500 55.566 0.934 RESID 84 (F): CB 38.580 38.580 39.941 -1.361 RESID 84 (F): H 7.700 7.700 7.864 -0.164 RESID 85 (I): N 117.810 117.810 121.641 -3.831 RESID 85 (I): HA 4.310 4.310 3.991 0.319 RESID 85 (I): CA 59.340 59.340 61.026 -1.686 RESID 85 (I): CB 35.260 35.260 36.671 -1.411 RESID 85 (I): H 8.340 8.340 8.324 0.016 RESID 86 (L): N 108.130 108.130 129.360 -21.230 RESID 86 (L): HA 4.980 4.980 4.984 -0.004 RESID 86 (L): CA 53.200 53.200 50.868 2.332 RESID 86 (L): CB 45.300 45.300 45.020 0.280 RESID 86 (L): H 9.900 9.900 8.695 1.205 RESID 87 (P): HA 5.100 5.100 4.878 0.222 RESID 87 (P): C 175.340 175.340 176.062 -0.722 RESID 87 (P): CA 63.110 63.110 62.966 0.144 RESID 87 (P): CB 31.560 31.560 31.657 -0.097 RESID 88 (I): N 126.000 126.000 126.463 -0.463 RESID 88 (I): HA 4.790 4.790 4.542 0.248 RESID 88 (I): C 176.100 176.100 174.919 1.181 RESID 88 (I): CA 60.560 60.560 60.234 0.326 RESID 88 (I): CB 42.000 42.000 40.362 1.637 RESID 88 (I): H 9.380 9.380 9.187 0.193 RESID 89 (E): N 123.900 123.900 127.578 -3.678 RESID 89 (E): HA 5.200 5.200 4.996 0.204 RESID 89 (E): C 173.800 173.800 175.199 -1.399 RESID 89 (E): CA 53.970 53.970 54.454 -0.484 RESID 89 (E): CB 34.380 34.380 32.093 2.287 RESID 89 (E): H 9.320 9.320 8.475 0.845 RESID 90 (V): N 123.980 123.980 124.210 -0.230 RESID 90 (V): HA 4.160 4.160 3.855 0.305 RESID 90 (V): C 174.800 174.800 174.228 0.572 RESID 90 (V): CA 61.390 61.390 61.679 -0.289 RESID 90 (V): CB 32.490 32.490 32.856 -0.366 RESID 90 (V): H 8.630 8.630 7.977 0.653 RESID 91 (Y): N 124.230 124.230 125.967 -1.737 RESID 91 (Y): HA 4.660 4.660 4.817 -0.157 RESID 91 (Y): C 176.800 176.800 175.573 1.227 RESID 91 (Y): CA 56.700 56.700 56.986 -0.286 RESID 91 (Y): CB 40.240 40.240 39.668 0.572 RESID 91 (Y): H 8.640 8.640 8.874 -0.234 RESID 92 (F): N 121.200 121.200 122.025 -0.825 RESID 92 (F): HA 5.660 5.660 5.392 0.268 RESID 92 (F): CA 56.510 56.510 55.194 1.316 RESID 92 (F): CB 42.000 42.000 42.339 -0.339 RESID 92 (F): H 8.750 8.750 9.317 -0.567 RESID 93 (K): N 123.450 123.450 122.822 0.628 RESID 93 (K): HA 4.600 4.600 4.598 0.002 RESID 93 (K): C 174.200 174.200 175.333 -1.133 RESID 93 (K): CA 55.180 55.180 55.662 -0.482 RESID 93 (K): CB 31.680 31.680 31.726 -0.045 RESID 93 (K): H 8.560 8.560 9.092 -0.532 RESID 94 (N): N 118.800 118.800 123.267 -4.467 RESID 94 (N): HA 4.440 4.440 4.836 -0.396 RESID 94 (N): CA 51.210 51.210 52.295 -1.085 RESID 94 (N): CB 39.800 39.800 41.482 -1.682 RESID 94 (N): H 7.820 7.820 8.019 -0.199 RESID 95 (K): HA 4.330 4.330 4.424 -0.094 RESID 95 (K): C 175.800 175.800 175.647 0.153 RESID 95 (K): CA 56.210 56.210 56.007 0.203 RESID 95 (K): CB 33.010 33.010 32.900 0.110 RESID 96 (E): N 118.330 118.330 120.848 -2.518 RESID 96 (E): HA 4.510 4.510 4.303 0.207 RESID 96 (E): C 173.200 173.200 175.561 -2.361 RESID 96 (E): CA 54.100 54.100 54.490 -0.390 RESID 96 (E): CB 31.470 31.470 30.343 1.127 RESID 96 (E): H 7.120 7.120 7.586 -0.466 RESID 97 (E): N 115.630 115.630 119.742 -4.112 RESID 97 (E): HA 4.430 4.430 4.089 0.341 RESID 97 (E): CA 54.860 54.860 55.786 -0.926 RESID 97 (E): CB 29.270 29.270 28.786 0.484 RESID 97 (E): H 8.060 8.060 8.227 -0.167 RESID 98 (P): HA 5.000 5.000 4.258 0.742 RESID 98 (P): C 175.900 175.900 176.525 -0.625 RESID 98 (P): CA 62.160 62.160 63.999 -1.839 RESID 98 (P): CB 34.000 34.000 31.877 2.123 RESID 99 (R): N 122.800 122.800 120.873 1.927 RESID 99 (R): HA 4.630 4.630 4.611 0.019 RESID 99 (R): C 175.800 175.800 175.415 0.385 RESID 99 (R): CA 56.200 56.200 55.648 0.552 RESID 99 (R): CB 30.410 30.410 30.550 -0.140 RESID 99 (R): H 8.602 8.602 8.686 -0.084 RESID 100 (K): N 113.220 113.220 117.724 -4.504 RESID 100 (K): HA 4.940 4.940 5.002 -0.062 RESID 100 (K): C 174.100 174.100 174.847 -0.747 RESID 100 (K): CA 53.391 53.391 53.926 -0.535 RESID 100 (K): CB 34.720 34.720 35.827 -1.107 RESID 100 (K): H 7.650 7.650 7.398 0.252 RESID 101 (V): N 116.230 116.230 118.163 -1.933 RESID 101 (V): HA 4.270 4.270 4.362 -0.092 RESID 101 (V): C 171.600 171.600 173.423 -1.823 RESID 101 (V): CA 60.260 60.260 59.276 0.984 RESID 101 (V): CB 35.180 35.180 35.582 -0.402 RESID 101 (V): H 8.120 8.120 8.208 -0.088 RESID 102 (R): N 124.980 124.980 124.001 0.979 RESID 102 (R): HA 5.160 5.160 4.753 0.407 RESID 102 (R): C 174.340 174.340 174.578 -0.238 RESID 102 (R): CA 53.750 53.750 54.724 -0.974 RESID 102 (R): CB 33.350 33.350 32.100 1.250 RESID 102 (R): H 7.930 7.930 8.021 -0.091 RESID 103 (F): N 124.590 124.590 124.830 -0.240 RESID 103 (F): HA 4.792 4.792 4.724 0.068 RESID 103 (F): C 174.280 174.280 174.570 -0.290 RESID 103 (F): CA 55.480 55.480 54.837 0.644 RESID 103 (F): CB 42.250 42.250 41.673 0.577 RESID 103 (F): H 9.390 9.390 9.200 0.190 RESID 104 (D): N 124.700 124.700 122.907 1.793 RESID 104 (D): HA 4.799 4.799 4.615 0.184 RESID 104 (D): C 174.500 174.500 174.422 0.078 RESID 104 (D): CA 54.390 54.390 53.676 0.714 RESID 104 (D): CB 40.230 40.230 40.529 -0.299 RESID 104 (D): H 9.010 9.010 8.832 0.178 RESID 105 (Y): N 129.840 129.840 124.533 5.307 RESID 105 (Y): HA 4.070 4.070 4.731 -0.661 RESID 105 (Y): C 173.100 173.100 173.461 -0.361 RESID 105 (Y): CA 58.680 58.680 57.363 1.317 RESID 105 (Y): CB 41.850 41.850 42.355 -0.505 RESID 105 (Y): H 8.140 8.140 8.036 0.104 RESID 106 (D): N 126.800 126.800 126.839 -0.039 RESID 106 (D): HA 4.220 4.220 4.413 -0.193 RESID 106 (D): C 172.900 172.900 174.601 -1.701 RESID 106 (D): CA 53.510 53.510 53.271 0.239 RESID 106 (D): CB 39.500 39.500 41.377 -1.877 RESID 106 (D): H 7.730 7.730 8.340 -0.610 RESID 107 (L): N 132.150 132.150 128.727 3.423 RESID 107 (L): HA 2.840 2.840 3.474 -0.634 RESID 107 (L): C 172.100 172.100 174.795 -2.695 RESID 107 (L): CA 53.200 53.200 53.579 -0.379 RESID 107 (L): CB 39.240 39.240 40.510 -1.270 RESID 107 (L): H 7.770 7.770 7.570 0.200 RESID 108 (F): N 118.960 118.960 121.415 -2.455 RESID 108 (F): HA 4.690 4.690 4.831 -0.141 RESID 108 (F): C 174.300 174.300 173.713 0.587 RESID 108 (F): CA 54.690 54.690 55.374 -0.685 RESID 108 (F): CB 40.290 40.290 40.608 -0.318 RESID 108 (F): H 6.060 6.060 7.438 -1.378 RESID 109 (L): N 118.900 118.900 119.695 -0.795 RESID 109 (L): HA 4.400 4.400 4.519 -0.119 RESID 109 (L): CA 52.160 52.160 52.865 -0.705 RESID 109 (L): CB 43.080 43.080 44.735 -1.655 RESID 109 (L): H 8.388 8.388 8.098 0.290 RESID 111 (L): HA 4.440 4.440 4.460 -0.020 RESID 111 (L): C 177.300 177.300 176.983 0.317 RESID 111 (L): CA 54.220 54.220 55.438 -1.218 RESID 111 (L): CB 43.870 43.870 42.563 1.307 RESID 112 (E): N 120.660 120.660 124.349 -3.689 RESID 112 (E): HA 4.170 4.170 4.078 0.092 RESID 112 (E): CA 58.460 58.460 57.780 0.680 RESID 112 (E): CB 29.190 29.190 29.112 0.078 RESID 112 (E): H 8.780 8.780 8.858 -0.078 RESID 113 (G): C 173.900 173.900 173.632 0.268 RESID 113 (G): CA 44.950 44.950 44.871 0.079 RESID 114 (H): N 120.890 120.890 120.197 0.693 RESID 114 (H): HA 4.906 4.906 4.948 -0.042 RESID 114 (H): CA 54.770 54.770 53.811 0.959 RESID 114 (H): CB 30.590 30.590 32.008 -1.418 RESID 114 (H): H 7.934 7.934 7.877 0.057 RESID 115 (P): HA 4.800 4.800 4.302 0.498 RESID 115 (P): CA 62.090 62.090 62.931 -0.841 RESID 115 (P): CB 30.680 30.680 30.643 0.037 RESID 116 (P): HA 4.210 4.210 5.044 -0.834 RESID 116 (P): C 176.600 176.600 175.823 0.777 RESID 116 (P): CB 32.300 32.300 33.937 -1.637 RESID 117 (V): N 127.480 127.480 120.008 7.472 RESID 117 (V): HA 3.790 3.790 4.067 -0.277 RESID 117 (V): CA 62.700 62.700 60.885 1.815 RESID 117 (V): CB 33.200 33.200 33.184 0.016 RESID 117 (V): H 8.890 8.890 8.486 0.404 RESID 118 (N): HA 4.990 4.990 5.063 -0.073 RESID 118 (N): C 172.700 172.700 173.678 -0.978 RESID 118 (N): CA 53.360 53.360 53.082 0.278 RESID 118 (N): CB 39.200 39.200 39.987 -0.787 RESID 119 (H): N 124.930 124.930 125.801 -0.871 RESID 119 (H): HA 4.820 4.820 5.052 -0.232 RESID 119 (H): C 173.500 173.500 173.090 0.410 RESID 119 (H): CA 56.970 56.970 55.022 1.948 RESID 119 (H): CB 34.270 34.270 33.602 0.668 RESID 119 (H): H 8.790 8.790 8.461 0.329 RESID 120 (L): N 128.280 128.280 125.317 2.963 RESID 120 (L): HA 4.950 4.950 4.717 0.233 RESID 120 (L): C 174.030 174.030 175.804 -1.774 RESID 120 (L): CA 54.000 54.000 53.503 0.497 RESID 120 (L): CB 46.600 46.600 43.843 2.757 RESID 120 (L): H 7.460 7.460 8.263 -0.803 RESID 121 (R): N 128.060 128.060 121.613 6.447 RESID 121 (R): HA 4.640 4.640 4.348 0.292 RESID 121 (R): C 173.400 173.400 174.012 -0.612 RESID 121 (R): CA 54.360 54.360 54.830 -0.470 RESID 121 (R): CB 34.260 34.260 32.470 1.790 RESID 121 (R): H 9.860 9.860 8.583 1.277 RESID 122 (C): N 125.290 125.290 125.172 0.118 RESID 122 (C): HA 5.020 5.020 5.319 -0.299 RESID 122 (C): C 174.600 174.600 174.415 0.185 RESID 122 (C): CA 58.290 58.290 57.073 1.217 RESID 122 (C): CB 28.030 28.030 29.755 -1.725 RESID 122 (C): H 8.835 8.835 8.803 0.032 RESID 123 (E): N 125.920 125.920 124.494 1.426 RESID 123 (E): HA 4.680 4.680 4.523 0.157 RESID 123 (E): C 174.500 174.500 174.674 -0.174 RESID 123 (E): CA 54.420 54.420 54.541 -0.121 RESID 123 (E): CB 32.583 32.583 32.949 -0.366 RESID 123 (E): H 8.970 8.970 9.091 -0.121 RESID 124 (K): N 121.837 121.837 124.705 -2.868 RESID 124 (K): HA 4.960 4.960 4.892 0.068 RESID 124 (K): C 175.700 175.700 175.959 -0.259 RESID 124 (K): CA 55.357 55.357 55.349 0.008 RESID 124 (K): CB 34.189 34.189 33.642 0.547 RESID 124 (K): H 8.652 8.652 8.483 0.169 RESID 125 (L): N 127.000 127.000 129.712 -2.712 RESID 125 (L): HA 4.650 4.650 4.472 0.178 RESID 125 (L): C 175.110 175.110 175.500 -0.390 RESID 125 (L): CA 53.854 53.854 54.132 -0.278 RESID 125 (L): CB 44.267 44.267 42.744 1.523 RESID 125 (L): H 9.175 9.175 9.016 0.159 RESID 126 (T): N 117.779 117.779 120.428 -2.649 RESID 126 (T): HA 4.650 4.650 4.424 0.226 RESID 126 (T): C 173.200 173.200 173.491 -0.291 RESID 126 (T): CA 62.036 62.036 61.931 0.104 RESID 126 (T): CB 70.284 70.284 69.641 0.643 RESID 126 (T): H 8.331 8.331 8.376 -0.045 RESID 127 (F): N 126.576 126.576 127.535 -0.959 RESID 127 (F): HA 4.590 4.590 4.776 -0.186 RESID 127 (F): C 174.860 174.860 174.271 0.589 RESID 127 (F): CA 56.864 56.864 55.301 1.563 RESID 127 (F): CB 39.000 39.000 40.445 -1.445 RESID 127 (F): H 9.051 9.051 8.939 0.112 RESID 128 (N): N 123.040 123.040 121.712 1.328 RESID 128 (N): HA 4.620 4.620 4.601 0.019 RESID 128 (N): CA 54.480 54.480 53.478 1.002 RESID 128 (N): CB 39.460 39.460 38.796 0.664 RESID 128 (N): H 8.880 8.880 8.801 0.079 RESID 129 (N): HA 4.760 4.760 4.618 0.142 RESID 129 (N): CA 52.900 52.900 53.203 -0.303 RESID 129 (N): CB 38.730 38.730 38.343 0.388 RESID 130 (P): HA 4.790 4.790 4.489 0.301 RESID 130 (P): C 177.470 177.470 176.783 0.687 RESID 130 (P): CA 62.574 62.574 62.561 0.013 RESID 130 (P): CB 32.310 32.310 32.827 -0.517 RESID 131 (T): N 113.400 113.400 110.804 2.596 RESID 131 (T): HA 4.300 4.300 4.315 -0.015 RESID 131 (T): C 175.200 175.200 175.979 -0.779 RESID 131 (T): CA 62.200 62.200 61.385 0.815 RESID 131 (T): CB 70.600 70.600 69.800 0.800 RESID 131 (T): H 8.950 8.950 8.201 0.749 RESID 132 (E): N 122.199 122.199 124.993 -2.794 RESID 132 (E): HA 4.010 4.010 3.920 0.090 RESID 132 (E): C 178.700 178.700 178.090 0.610 RESID 132 (E): CA 60.294 60.294 60.563 -0.269 RESID 132 (E): CB 29.161 29.161 29.601 -0.440 RESID 132 (E): H 8.932 8.932 9.109 -0.177 RESID 133 (D): N 116.324 116.324 118.092 -1.768 RESID 133 (D): HA 4.330 4.330 4.411 -0.081 RESID 133 (D): C 177.800 177.800 178.298 -0.498 RESID 133 (D): CA 57.360 57.360 56.693 0.667 RESID 133 (D): CB 41.823 41.823 39.864 1.959 RESID 133 (D): H 8.490 8.490 8.737 -0.247 RESID 134 (F): N 119.914 119.914 122.501 -2.587 RESID 134 (F): HA 4.610 4.610 4.187 0.423 RESID 134 (F): C 177.300 177.300 177.041 0.259 RESID 134 (F): CA 59.538 59.538 60.453 -0.915 RESID 134 (F): CB 39.200 39.200 39.309 -0.109 RESID 134 (F): H 7.787 7.787 7.568 0.219 RESID 135 (R): N 119.794 119.794 120.515 -0.721 RESID 135 (R): HA 3.350 3.350 3.765 -0.415 RESID 135 (R): C 177.370 177.370 178.086 -0.716 RESID 135 (R): CA 60.376 60.376 60.106 0.270 RESID 135 (R): CB 30.396 30.396 30.028 0.368 RESID 135 (R): H 9.087 9.087 8.501 0.586 RESID 136 (R): N 114.554 114.554 118.646 -4.092 RESID 136 (R): HA 3.820 3.820 3.976 -0.156 RESID 136 (R): C 178.950 178.950 178.643 0.307 RESID 136 (R): CA 59.300 59.300 59.537 -0.237 RESID 136 (R): CB 30.217 30.217 30.009 0.208 RESID 136 (R): H 7.747 7.747 8.389 -0.642 RESID 137 (K): N 118.298 118.298 118.950 -0.652 RESID 137 (K): HA 3.900 3.900 4.039 -0.139 RESID 137 (K): C 177.980 177.980 178.845 -0.865 RESID 137 (K): CA 60.395 60.395 59.372 1.023 RESID 137 (K): CB 32.447 32.447 32.308 0.139 RESID 137 (K): H 7.154 7.154 7.406 -0.252 RESID 138 (L): N 117.159 117.159 119.322 -2.163 RESID 138 (L): HA 3.420 3.420 3.791 -0.371 RESID 138 (L): C 179.100 179.100 178.617 0.483 RESID 138 (L): CA 57.231 57.231 57.292 -0.061 RESID 138 (L): CB 42.328 42.328 41.599 0.729 RESID 138 (L): H 7.709 7.709 7.816 -0.107 RESID 139 (L): N 115.158 115.158 116.500 -1.342 RESID 139 (L): HA 4.150 4.150 4.135 0.015 RESID 139 (L): C 177.600 177.600 178.567 -0.967 RESID 139 (L): CA 55.529 55.529 56.609 -1.081 RESID 139 (L): CB 41.744 41.744 41.992 -0.248 RESID 139 (L): H 7.507 7.507 8.195 -0.688 RESID 140 (K): N 120.256 120.256 119.191 1.065 RESID 140 (K): HA 4.110 4.110 4.050 0.060 RESID 140 (K): C 175.800 175.800 177.087 -1.287 RESID 140 (K): CA 57.052 57.052 57.141 -0.089 RESID 140 (K): CB 32.646 32.646 32.714 -0.068 RESID 140 (K): H 7.304 7.304 7.533 -0.229 N HA C CA CB H RESID 5 (A): -2.748 -0.388 ----- 1.124 0.013 0.359 RESID 6 (S): ----- 0.157 ----- 0.257 0.187 ----- RESID 7 (S): ----- -0.832 ----- 0.094 0.346 ----- RESID 8 (C): ----- 0.018 0.294 0.205 -2.415 ----- RESID 9 (A): -3.517 -0.346 0.861 1.084 0.573 -0.508 RESID 10 (V): -3.832 0.031 -1.107 0.361 1.560 -0.007 RESID 11 (Q): 1.886 0.218 0.037 -0.213 0.666 0.267 RESID 12 (V): 2.008 0.271 -0.667 0.357 1.868 0.262 RESID 13 (K): -0.789 -0.016 0.032 0.048 1.040 -0.165 RESID 14 (L): -6.334 -0.380 -0.251 -0.077 1.592 -0.236 RESID 15 (E): -2.466 -0.381 -1.482 1.416 -0.644 0.066 RESID 16 (L): -3.640 -0.054 -1.466 0.365 4.601 0.041 RESID 17 (G): -2.967 ----- -1.178 2.668 ----- -1.782 RESID 18 (H): -5.269 0.466 -0.235 0.111 1.703 -0.361 RESID 19 (R): -2.837 -0.291 1.114 -0.517 0.181 0.301 RESID 20 (A): -3.134 0.232 0.632 0.406 1.167 -0.672 RESID 21 (Q): -1.337 0.347 ----- 0.382 0.500 0.347 RESID 22 (V): ----- -0.841 1.159 2.777 -2.444 ----- RESID 23 (R): 1.949 -0.501 ----- 1.207 1.019 -0.058 RESID 24 (K): ----- -0.107 0.658 0.788 -0.658 ----- RESID 25 (K): -3.270 0.107 ----- -0.479 1.392 0.075 RESID 26 (P): ----- 0.314 0.466 -0.464 0.126 ----- RESID 27 (T): -3.493 0.284 0.252 -0.247 1.518 0.116 RESID 28 (V): 2.269 -0.066 0.941 0.510 -0.204 0.422 RESID 29 (E): -3.684 -0.144 -0.359 1.742 -0.156 0.021 RESID 30 (G): -2.264 ----- 1.042 -0.917 ----- 0.319 RESID 31 (F): 0.597 -0.129 0.191 1.278 -4.266 0.056 RESID 32 (T): -4.123 -0.037 0.787 -0.526 0.685 -1.134 RESID 33 (H): 1.053 0.013 0.373 0.712 2.188 0.344 RESID 34 (D): -2.494 -0.151 0.061 -0.276 -0.506 -0.319 RESID 35 (W): -2.660 0.124 1.333 0.558 1.907 0.359 RESID 36 (M): -2.755 -0.104 -1.100 0.988 -0.576 0.004 RESID 37 (V): 3.668 0.134 -2.258 -1.273 1.968 0.047 RESID 38 (F): 1.935 -0.035 -0.528 0.612 0.447 -0.616 RESID 39 (V): -1.022 -0.801 -0.169 1.467 0.268 -0.434 RESID 40 (R): -0.037 -0.099 -1.751 0.632 -1.010 0.825 RESID 41 (G): -0.295 ----- ----- 1.062 ----- 0.913 RESID 42 (P): ----- 0.129 1.365 -1.220 0.900 ----- RESID 43 (E): 0.079 -0.112 0.798 0.264 0.960 0.093 RESID 44 (H): 4.085 0.329 1.142 0.224 0.165 0.364 RESID 45 (S): 0.257 0.188 -0.552 -0.756 0.513 0.372 RESID 46 (N): 1.056 0.446 0.610 -0.780 -0.469 0.707 RESID 47 (I): -4.774 -0.163 -0.675 1.834 -0.505 -0.232 RESID 48 (Q): 2.609 0.017 -1.555 -0.108 -0.838 0.481 RESID 49 (H): -2.408 0.158 -0.385 -0.251 1.232 -0.600 RESID 50 (F): -2.647 0.383 -0.807 -0.636 0.732 -0.048 RESID 51 (V): 6.494 -0.229 -1.048 -0.057 0.681 -0.323 RESID 52 (E): 1.388 -0.516 -0.055 0.714 -0.237 0.113 RESID 53 (K): -8.818 0.037 -1.978 0.125 -1.503 -0.334 RESID 54 (V): -1.267 0.009 -0.318 0.829 -0.874 0.062 RESID 55 (V): 5.426 -0.607 0.334 1.394 -1.848 0.698 RESID 56 (F): -0.879 -0.131 -0.868 0.502 0.343 0.045 RESID 57 (H): -1.187 -0.155 -0.411 -1.470 2.009 0.439 RESID 58 (L): -1.928 -0.210 -2.634 1.143 -1.692 0.223 RESID 59 (H): 0.144 ----- -1.589 3.641 -0.059 -2.745 RESID 60 (E): -1.942 -0.207 -2.422 0.135 -0.313 -0.751 RESID 61 (S): 4.654 -0.248 ----- 1.382 -0.593 0.319 RESID 62 (F): 0.892 -0.146 ----- 1.198 -0.606 0.635 RESID 63 (P): ----- -0.121 0.158 -0.774 -0.119 ----- RESID 64 (R): -3.543 -0.020 ----- -0.494 0.201 0.044 RESID 65 (P): ----- -0.379 -0.880 1.131 -0.385 ----- RESID 66 (K): -0.396 0.040 -0.154 0.316 -1.548 -0.293 RESID 67 (R): -0.630 0.038 -0.593 -0.295 -0.716 0.340 RESID 68 (V): 3.793 -0.775 0.847 1.539 0.079 0.314 RESID 69 (C): -0.708 0.224 ----- -0.222 0.896 0.310 RESID 70 (K): 1.367 -0.164 -2.366 -0.111 -0.392 0.345 RESID 71 (D): -5.122 0.335 ----- -3.010 2.577 -0.565 RESID 72 (P): ----- -1.013 ----- -1.983 -0.841 ----- RESID 73 (P): ----- 0.191 -1.663 -2.145 2.502 ----- RESID 74 (Y): 0.756 0.474 -2.605 -3.569 -1.535 0.692 RESID 75 (K): 1.755 0.124 -0.805 0.384 -1.302 -0.396 RESID 76 (V): -2.543 -0.424 -0.570 1.276 0.405 -0.266 RESID 77 (E): -0.246 -0.121 -0.692 -0.039 0.088 -0.468 RESID 78 (E): 2.149 -0.133 1.732 -0.085 3.298 -0.378 RESID 79 (S): -2.118 0.011 -0.951 1.536 0.150 -0.659 RESID 80 (G): -4.471 ----- 0.552 0.331 ----- -0.204 RESID 81 (Y): 1.600 0.338 -0.135 -2.100 0.567 0.576 RESID 82 (A): -0.748 -0.082 ----- -0.217 1.572 -0.038 RESID 83 (G): -2.124 ----- -1.061 -0.245 ----- -0.105 RESID 84 (F): -5.158 0.143 -0.819 0.934 -1.361 -0.164 RESID 85 (I): -3.831 0.319 ----- -1.686 -1.411 0.016 RESID 86 (L): -21.230 -0.004 ----- 2.332 0.280 1.205 RESID 87 (P): ----- 0.222 -0.722 0.144 -0.097 ----- RESID 88 (I): -0.463 0.248 1.181 0.326 1.637 0.193 RESID 89 (E): -3.678 0.204 -1.399 -0.484 2.287 0.845 RESID 90 (V): -0.230 0.305 0.572 -0.289 -0.366 0.653 RESID 91 (Y): -1.737 -0.157 1.227 -0.286 0.572 -0.234 RESID 92 (F): -0.825 0.268 ----- 1.316 -0.339 -0.567 RESID 93 (K): 0.628 0.002 -1.133 -0.482 -0.045 -0.532 RESID 94 (N): -4.467 -0.396 ----- -1.085 -1.682 -0.199 RESID 95 (K): ----- -0.094 0.153 0.203 0.110 ----- RESID 96 (E): -2.518 0.207 -2.361 -0.390 1.127 -0.466 RESID 97 (E): -4.112 0.341 ----- -0.926 0.484 -0.167 RESID 98 (P): ----- 0.742 -0.625 -1.839 2.123 ----- RESID 99 (R): 1.927 0.019 0.385 0.552 -0.140 -0.084 RESID 100 (K): -4.504 -0.062 -0.747 -0.535 -1.107 0.252 RESID 101 (V): -1.933 -0.092 -1.823 0.984 -0.402 -0.088 RESID 102 (R): 0.979 0.407 -0.238 -0.974 1.250 -0.091 RESID 103 (F): -0.240 0.068 -0.290 0.644 0.577 0.190 RESID 104 (D): 1.793 0.184 0.078 0.714 -0.299 0.178 RESID 105 (Y): 5.307 -0.661 -0.361 1.317 -0.505 0.104 RESID 106 (D): -0.039 -0.193 -1.701 0.239 -1.877 -0.610 RESID 107 (L): 3.423 -0.634 -2.695 -0.379 -1.270 0.200 RESID 108 (F): -2.455 -0.141 0.587 -0.685 -0.318 -1.378 RESID 109 (L): -0.795 -0.119 ----- -0.705 -1.655 0.290 RESID 111 (L): ----- -0.020 0.317 -1.218 1.307 ----- RESID 112 (E): -3.689 0.092 ----- 0.680 0.078 -0.078 RESID 113 (G): ----- ----- 0.268 0.079 ----- ----- RESID 114 (H): 0.693 -0.042 ----- 0.959 -1.418 0.057 RESID 115 (P): ----- 0.498 ----- -0.841 0.037 ----- RESID 116 (P): ----- -0.834 0.777 ----- -1.637 ----- RESID 117 (V): 7.472 -0.277 ----- 1.815 0.016 0.404 RESID 118 (N): ----- -0.073 -0.978 0.278 -0.787 ----- RESID 119 (H): -0.871 -0.232 0.410 1.948 0.668 0.329 RESID 120 (L): 2.963 0.233 -1.774 0.497 2.757 -0.803 RESID 121 (R): 6.447 0.292 -0.612 -0.470 1.790 1.277 RESID 122 (C): 0.118 -0.299 0.185 1.217 -1.725 0.032 RESID 123 (E): 1.426 0.157 -0.174 -0.121 -0.366 -0.121 RESID 124 (K): -2.868 0.068 -0.259 0.008 0.547 0.169 RESID 125 (L): -2.712 0.178 -0.390 -0.278 1.523 0.159 RESID 126 (T): -2.649 0.226 -0.291 0.104 0.643 -0.045 RESID 127 (F): -0.959 -0.186 0.589 1.563 -1.445 0.112 RESID 128 (N): 1.328 0.019 ----- 1.002 0.664 0.079 RESID 129 (N): ----- 0.142 ----- -0.303 0.388 ----- RESID 130 (P): ----- 0.301 0.687 0.013 -0.517 ----- RESID 131 (T): 2.596 -0.015 -0.779 0.815 0.800 0.749 RESID 132 (E): -2.794 0.090 0.610 -0.269 -0.440 -0.177 RESID 133 (D): -1.768 -0.081 -0.498 0.667 1.959 -0.247 RESID 134 (F): -2.587 0.423 0.259 -0.915 -0.109 0.219 RESID 135 (R): -0.721 -0.415 -0.716 0.270 0.368 0.586 RESID 136 (R): -4.092 -0.156 0.307 -0.237 0.208 -0.642 RESID 137 (K): -0.652 -0.139 -0.865 1.023 0.139 -0.252 RESID 138 (L): -2.163 -0.371 0.483 -0.061 0.729 -0.107 RESID 139 (L): -1.342 0.015 -0.967 -1.081 -0.248 -0.688 RESID 140 (K): 1.065 0.060 -1.287 -0.089 -0.068 -0.229 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 114 Average Difference: 0.961 +/- 3.443 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 140 Average Difference: 0.042 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 110 Average Difference: 0.347 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 135 Average Difference: -0.172 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 130 Average Difference: -0.180 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 114 Average Difference: 0.018 +/- 0.542 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.294 -0.494 RESID 4 (M): CA 55.350 55.350 56.014 -0.664 RESID 4 (M): CB 32.880 32.880 33.609 -0.730 RESID 5 (A): N 125.230 125.230 123.858 1.372 RESID 5 (A): HA 4.350 4.350 4.006 0.344 RESID 5 (A): CA 52.430 52.430 53.577 -1.147 RESID 5 (A): CB 19.370 19.370 17.299 2.071 RESID 5 (A): H 8.320 8.320 8.466 -0.146 RESID 6 (S): HA 4.490 4.490 4.623 -0.133 RESID 6 (S): CA 58.200 58.200 57.873 0.327 RESID 6 (S): CB 63.700 63.700 64.184 -0.484 RESID 7 (S): HA 4.530 4.530 5.026 -0.496 RESID 7 (S): CA 58.200 58.200 57.711 0.489 RESID 7 (S): CB 63.700 63.700 63.576 0.124 RESID 8 (C): HA 4.610 4.610 4.499 0.111 RESID 8 (C): C 173.500 173.500 173.270 0.230 RESID 8 (C): CA 58.340 58.340 58.306 0.034 RESID 8 (C): CB 28.490 28.490 28.298 0.192 RESID 9 (A): N 124.700 124.700 132.035 -7.335 RESID 9 (A): HA 4.790 4.790 5.127 -0.337 RESID 9 (A): C 177.400 177.400 176.453 0.947 RESID 9 (A): CA 52.070 52.070 50.788 1.282 RESID 9 (A): CB 20.629 20.629 20.095 0.534 RESID 9 (A): H 7.960 7.960 8.482 -0.522 RESID 10 (V): N 120.124 120.124 124.385 -4.261 RESID 10 (V): HA 4.290 4.290 4.329 -0.039 RESID 10 (V): C 173.900 173.900 174.776 -0.876 RESID 10 (V): CA 61.550 61.550 61.162 0.388 RESID 10 (V): CB 34.900 34.900 33.401 1.499 RESID 10 (V): H 8.424 8.424 8.277 0.147 RESID 11 (Q): N 125.818 125.818 123.442 2.376 RESID 11 (Q): HA 5.560 5.560 5.276 0.284 RESID 11 (Q): C 175.400 175.400 175.126 0.274 RESID 11 (Q): CA 54.123 54.123 54.022 0.101 RESID 11 (Q): CB 32.029 32.029 31.105 0.924 RESID 11 (Q): H 8.636 8.636 8.280 0.356 RESID 12 (V): N 119.106 119.106 117.952 1.154 RESID 12 (V): HA 4.630 4.630 4.326 0.304 RESID 12 (V): C 173.800 173.800 174.842 -1.042 RESID 12 (V): CA 59.800 59.800 59.527 0.273 RESID 12 (V): CB 35.711 35.711 33.508 2.203 RESID 12 (V): H 8.827 8.827 8.642 0.185 RESID 13 (K): N 121.700 121.700 120.189 1.511 RESID 13 (K): HA 5.200 5.200 5.213 -0.013 RESID 13 (K): C 175.030 175.030 175.423 -0.393 RESID 13 (K): CA 55.430 55.430 55.437 -0.007 RESID 13 (K): CB 35.920 35.920 35.791 0.129 RESID 13 (K): H 8.234 8.234 8.351 -0.117 RESID 14 (L): N 119.100 119.100 122.842 -3.742 RESID 14 (L): HA 4.950 4.950 5.309 -0.359 RESID 14 (L): C 175.110 175.110 175.248 -0.138 RESID 14 (L): CA 53.357 53.357 53.292 0.065 RESID 14 (L): CB 46.921 46.921 46.336 0.585 RESID 14 (L): H 8.840 8.840 9.085 -0.245 RESID 15 (E): N 120.978 120.978 123.471 -2.493 RESID 15 (E): HA 4.990 4.990 5.234 -0.244 RESID 15 (E): C 173.800 173.800 174.808 -1.008 RESID 15 (E): CA 55.428 55.428 54.355 1.073 RESID 15 (E): CB 31.826 31.826 32.474 -0.648 RESID 15 (E): H 9.181 9.181 9.262 -0.081 RESID 16 (L): N 124.438 124.438 127.633 -3.195 RESID 16 (L): HA 5.110 5.110 5.247 -0.137 RESID 16 (L): C 174.700 174.700 176.128 -1.428 RESID 16 (L): CA 53.076 53.076 52.849 0.227 RESID 16 (L): CB 44.892 44.892 41.121 3.771 RESID 16 (L): H 8.891 8.891 8.390 0.501 RESID 17 (G): N 108.067 108.067 110.945 -2.878 RESID 17 (G): C 170.350 170.350 171.640 -1.290 RESID 17 (G): CA 46.984 46.984 44.439 2.545 RESID 17 (G): H 7.227 7.227 8.858 -1.631 RESID 18 (H): N 111.200 111.200 116.794 -5.594 RESID 18 (H): HA 5.620 5.620 5.152 0.468 RESID 18 (H): C 172.400 172.400 172.603 -0.203 RESID 18 (H): CA 54.940 54.940 54.917 0.023 RESID 18 (H): CB 34.160 34.160 32.534 1.626 RESID 18 (H): H 8.150 8.150 8.522 -0.372 RESID 19 (R): N 117.800 117.800 120.665 -2.865 RESID 19 (R): HA 5.100 5.100 5.181 -0.081 RESID 19 (R): C 175.800 175.800 174.369 1.431 RESID 19 (R): CA 53.500 53.500 53.928 -0.429 RESID 19 (R): CB 34.650 34.650 33.995 0.655 RESID 19 (R): H 9.010 9.010 8.723 0.287 RESID 20 (A): N 120.390 120.390 126.035 -5.645 RESID 20 (A): HA 5.540 5.540 5.133 0.407 RESID 20 (A): C 175.800 175.800 175.216 0.584 RESID 20 (A): CA 51.590 51.590 50.675 0.915 RESID 20 (A): CB 23.750 23.750 22.379 1.371 RESID 20 (A): H 8.070 8.070 8.898 -0.828 RESID 21 (Q): N 121.790 121.790 124.033 -2.243 RESID 21 (Q): HA 5.230 5.230 4.938 0.292 RESID 21 (Q): CA 54.330 54.330 54.009 0.321 RESID 21 (Q): CB 32.900 32.900 33.136 -0.236 RESID 21 (Q): H 9.240 9.240 8.715 0.525 RESID 22 (V): HA 3.630 3.630 4.342 -0.712 RESID 22 (V): C 176.500 176.500 175.339 1.161 RESID 22 (V): CA 63.030 63.030 60.526 2.504 RESID 22 (V): CB 31.600 31.600 33.957 -2.357 RESID 23 (R): N 127.840 127.840 126.269 1.571 RESID 23 (R): HA 4.130 4.130 4.653 -0.523 RESID 23 (R): CA 56.200 56.200 54.913 1.287 RESID 23 (R): CB 32.150 32.150 31.275 0.875 RESID 23 (R): H 8.720 8.720 8.719 0.001 RESID 24 (K): HA 4.040 4.040 4.233 -0.193 RESID 24 (K): C 176.960 176.960 176.569 0.391 RESID 24 (K): CA 58.800 58.800 57.531 1.269 RESID 24 (K): CB 32.060 32.060 32.514 -0.454 RESID 25 (K): N 115.870 115.870 120.516 -4.646 RESID 25 (K): HA 4.830 4.830 4.755 0.075 RESID 25 (K): CA 52.960 52.960 53.774 -0.814 RESID 25 (K): CB 35.080 35.080 33.814 1.266 RESID 25 (K): H 7.720 7.720 7.570 0.150 RESID 26 (P): HA 4.830 4.830 4.500 0.330 RESID 26 (P): C 177.400 177.400 176.894 0.506 RESID 26 (P): CA 62.650 62.650 63.199 -0.549 RESID 26 (P): CB 32.390 32.390 32.237 0.153 RESID 27 (T): N 111.270 111.270 114.673 -3.403 RESID 27 (T): HA 4.530 4.530 4.252 0.278 RESID 27 (T): C 177.300 177.300 176.977 0.323 RESID 27 (T): CA 61.300 61.300 61.406 -0.106 RESID 27 (T): CB 71.460 71.460 69.941 1.519 RESID 27 (T): H 8.380 8.380 8.379 0.001 RESID 28 (V): N 121.170 121.170 118.787 2.383 RESID 28 (V): HA 3.883 3.883 4.007 -0.124 RESID 28 (V): C 177.030 177.030 175.938 1.092 RESID 28 (V): CA 65.200 65.200 64.694 0.506 RESID 28 (V): CB 31.400 31.400 31.592 -0.192 RESID 28 (V): H 8.910 8.910 8.513 0.397 RESID 29 (E): N 116.800 116.800 120.780 -3.980 RESID 29 (E): HA 3.920 3.920 4.046 -0.126 RESID 29 (E): C 176.200 176.200 176.407 -0.207 RESID 29 (E): CA 57.250 57.250 55.578 1.671 RESID 29 (E): CB 28.170 28.170 28.535 -0.365 RESID 29 (E): H 7.990 7.990 8.026 -0.036 RESID 30 (G): N 105.500 105.500 107.010 -1.510 RESID 30 (G): C 174.900 174.900 173.719 1.181 RESID 30 (G): CA 44.460 44.460 45.170 -0.710 RESID 30 (G): H 7.950 7.950 7.657 0.293 RESID 31 (F): N 119.300 119.300 118.331 0.969 RESID 31 (F): HA 4.760 4.760 4.920 -0.160 RESID 31 (F): C 176.400 176.400 176.325 0.075 RESID 31 (F): CA 55.900 55.900 54.331 1.569 RESID 31 (F): CB 35.500 35.500 40.245 -4.745 RESID 31 (F): H 7.520 7.520 7.381 0.139 RESID 32 (T): N 112.300 112.300 115.544 -3.244 RESID 32 (T): HA 4.330 4.330 4.370 -0.040 RESID 32 (T): C 175.200 175.200 174.399 0.801 RESID 32 (T): CA 62.780 62.780 63.349 -0.569 RESID 32 (T): CB 70.350 70.350 69.553 0.797 RESID 32 (T): H 7.770 7.770 8.862 -1.092 RESID 33 (H): N 121.900 121.900 120.588 1.312 RESID 33 (H): HA 5.500 5.500 5.460 0.040 RESID 33 (H): C 173.880 173.880 173.604 0.276 RESID 33 (H): CA 56.780 56.780 55.640 1.140 RESID 33 (H): CB 35.640 35.640 33.191 2.449 RESID 33 (H): H 9.110 9.110 8.720 0.390 RESID 34 (D): N 120.300 120.300 122.716 -2.416 RESID 34 (D): HA 5.400 5.400 5.457 -0.057 RESID 34 (D): C 175.100 175.100 175.387 -0.287 RESID 34 (D): CA 53.310 53.310 53.539 -0.229 RESID 34 (D): CB 43.000 43.000 42.691 0.309 RESID 34 (D): H 8.810 8.810 9.049 -0.239 RESID 35 (W): N 119.800 119.800 121.779 -1.979 RESID 35 (W): HA 5.730 5.730 5.797 -0.067 RESID 35 (W): C 174.900 174.900 173.731 1.169 RESID 35 (W): CA 54.900 54.900 54.214 0.686 RESID 35 (W): CB 34.670 34.670 33.018 1.652 RESID 35 (W): H 9.250 9.250 8.793 0.457 RESID 36 (M): N 120.980 120.980 123.683 -2.703 RESID 36 (M): HA 5.750 5.750 5.940 -0.190 RESID 36 (M): C 173.700 173.700 174.749 -1.049 RESID 36 (M): CA 54.830 54.830 53.659 1.171 RESID 36 (M): CB 35.220 35.220 36.125 -0.905 RESID 36 (M): H 9.080 9.080 9.190 -0.110 RESID 37 (V): N 126.220 126.220 122.278 3.942 RESID 37 (V): HA 5.310 5.310 5.123 0.187 RESID 37 (V): C 172.300 172.300 174.467 -2.167 RESID 37 (V): CA 58.540 58.540 59.598 -1.058 RESID 37 (V): CB 35.070 35.070 33.200 1.870 RESID 37 (V): H 9.080 9.080 8.580 0.500 RESID 38 (F): N 120.640 120.640 118.973 1.667 RESID 38 (F): HA 5.970 5.970 6.118 -0.148 RESID 38 (F): C 172.960 172.960 173.617 -0.657 RESID 38 (F): CA 56.130 56.130 55.388 0.742 RESID 38 (F): CB 43.000 43.000 42.627 0.373 RESID 38 (F): H 8.320 8.320 8.672 -0.352 RESID 39 (V): N 116.500 116.500 117.736 -1.236 RESID 39 (V): HA 5.010 5.010 5.825 -0.815 RESID 39 (V): C 174.700 174.700 174.885 -0.185 RESID 39 (V): CA 61.640 61.640 60.066 1.574 RESID 39 (V): CB 35.400 35.400 35.013 0.387 RESID 39 (V): H 8.580 8.580 9.118 -0.538 RESID 40 (R): N 124.100 124.100 124.246 -0.146 RESID 40 (R): HA 5.080 5.080 5.156 -0.076 RESID 40 (R): C 173.800 173.800 175.348 -1.548 RESID 40 (R): CA 54.300 54.300 53.599 0.701 RESID 40 (R): CB 33.580 33.580 34.575 -0.995 RESID 40 (R): H 9.880 9.880 8.926 0.954 RESID 41 (G): N 107.640 107.640 107.908 -0.268 RESID 41 (G): CA 43.970 43.970 42.572 1.398 RESID 41 (G): H 8.910 8.910 7.962 0.948 RESID 42 (P): HA 4.490 4.490 4.178 0.312 RESID 42 (P): C 177.300 177.300 176.838 0.462 RESID 42 (P): CA 62.440 62.440 63.512 -1.072 RESID 42 (P): CB 32.110 32.110 31.473 0.638 RESID 43 (E): N 121.050 121.050 122.893 -1.843 RESID 43 (E): HA 3.790 3.790 4.016 -0.226 RESID 43 (E): C 176.110 176.110 175.517 0.593 RESID 43 (E): CA 57.850 57.850 57.652 0.198 RESID 43 (E): CB 27.850 27.850 27.238 0.613 RESID 43 (E): H 9.060 9.060 9.145 -0.085 RESID 44 (H): N 114.100 114.100 110.429 3.671 RESID 44 (H): HA 4.351 4.351 4.104 0.247 RESID 44 (H): C 175.170 175.170 174.619 0.551 RESID 44 (H): CA 57.650 57.650 57.245 0.405 RESID 44 (H): CB 28.370 28.370 28.447 -0.077 RESID 44 (H): H 8.420 8.420 8.134 0.286 RESID 45 (S): N 115.540 115.540 115.841 -0.301 RESID 45 (S): HA 4.560 4.560 4.362 0.198 RESID 45 (S): C 173.700 173.700 174.143 -0.443 RESID 45 (S): CA 58.710 58.710 59.625 -0.915 RESID 45 (S): CB 64.500 64.500 63.781 0.719 RESID 45 (S): H 7.870 7.870 7.533 0.337 RESID 46 (N): N 123.900 123.900 124.358 -0.458 RESID 46 (N): HA 5.120 5.120 4.665 0.455 RESID 46 (N): C 176.300 176.300 175.553 0.747 RESID 46 (N): CA 52.690 52.690 53.853 -1.163 RESID 46 (N): CB 38.730 38.730 39.457 -0.727 RESID 46 (N): H 9.480 9.480 8.847 0.633 RESID 47 (I): N 115.240 115.240 119.520 -4.280 RESID 47 (I): HA 3.940 3.940 4.115 -0.175 RESID 47 (I): C 176.000 176.000 176.635 -0.635 RESID 47 (I): CA 63.200 63.200 61.264 1.936 RESID 47 (I): CB 36.700 36.700 37.245 -0.545 RESID 47 (I): H 8.170 8.170 8.411 -0.241 RESID 48 (Q): N 123.200 123.200 120.774 2.426 RESID 48 (Q): HA 4.280 4.280 4.147 0.133 RESID 48 (Q): C 175.670 175.670 177.121 -1.451 RESID 48 (Q): CA 57.900 57.900 58.347 -0.447 RESID 48 (Q): CB 26.990 26.990 28.003 -1.013 RESID 48 (Q): H 8.850 8.850 7.953 0.897 RESID 49 (H): N 115.400 115.400 117.432 -2.032 RESID 49 (H): HA 4.570 4.570 4.418 0.152 RESID 49 (H): C 176.380 176.380 177.017 -0.637 RESID 49 (H): CA 58.750 58.750 59.094 -0.344 RESID 49 (H): CB 31.620 31.620 30.354 1.266 RESID 49 (H): H 7.400 7.400 7.945 -0.545 RESID 50 (F): N 109.800 109.800 113.261 -3.461 RESID 50 (F): HA 5.230 5.230 4.896 0.334 RESID 50 (F): C 173.800 173.800 174.709 -0.909 RESID 50 (F): CA 56.660 56.660 57.204 -0.544 RESID 50 (F): CB 41.000 41.000 40.119 0.881 RESID 50 (F): H 7.570 7.570 7.515 0.055 RESID 51 (V): N 127.810 127.810 121.310 6.500 RESID 51 (V): HA 4.370 4.370 4.592 -0.222 RESID 51 (V): C 174.500 174.500 175.458 -0.958 RESID 51 (V): CA 63.000 63.000 62.937 0.063 RESID 51 (V): CB 33.280 33.280 32.644 0.636 RESID 51 (V): H 7.810 7.810 8.156 -0.346 RESID 52 (E): N 130.700 130.700 129.216 1.484 RESID 52 (E): HA 3.980 3.980 4.482 -0.502 RESID 52 (E): C 175.400 175.400 175.471 -0.071 RESID 52 (E): CA 58.000 58.000 57.325 0.675 RESID 52 (E): CB 31.580 31.580 31.804 -0.224 RESID 52 (E): H 9.380 9.380 9.171 0.209 RESID 53 (K): N 109.200 109.200 117.807 -8.607 RESID 53 (K): HA 4.800 4.800 4.733 0.067 RESID 53 (K): C 172.300 172.300 174.166 -1.866 RESID 53 (K): CA 54.840 54.840 54.950 -0.111 RESID 53 (K): CB 34.250 34.250 35.768 -1.518 RESID 53 (K): H 7.190 7.190 7.524 -0.334 RESID 54 (V): N 120.380 120.380 121.422 -1.042 RESID 54 (V): HA 4.770 4.770 4.777 -0.007 RESID 54 (V): C 173.600 173.600 173.838 -0.238 RESID 54 (V): CA 61.040 61.040 60.215 0.825 RESID 54 (V): CB 34.700 34.700 35.690 -0.990 RESID 54 (V): H 8.450 8.450 8.538 -0.088 RESID 55 (V): N 126.920 126.920 121.504 5.416 RESID 55 (V): HA 4.700 4.700 5.273 -0.573 RESID 55 (V): C 173.800 173.800 173.417 0.383 RESID 55 (V): CA 60.870 60.870 59.538 1.333 RESID 55 (V): CB 34.100 34.100 35.870 -1.770 RESID 55 (V): H 9.260 9.260 8.512 0.748 RESID 56 (F): N 126.130 126.130 127.256 -1.126 RESID 56 (F): HA 4.722 4.722 4.870 -0.148 RESID 56 (F): C 174.000 174.000 174.886 -0.886 RESID 56 (F): CA 56.580 56.580 56.119 0.461 RESID 56 (F): CB 40.890 40.890 40.710 0.180 RESID 56 (F): H 9.290 9.290 9.137 0.153 RESID 57 (H): N 124.180 124.180 125.345 -1.165 RESID 57 (H): HA 4.800 4.800 4.871 -0.071 RESID 57 (H): C 174.700 174.700 174.978 -0.278 RESID 57 (H): CA 55.320 55.320 56.698 -1.378 RESID 57 (H): CB 30.100 30.100 28.041 2.059 RESID 57 (H): H 8.690 8.690 8.395 0.295 RESID 58 (L): N 122.050 122.050 124.067 -2.017 RESID 58 (L): HA 4.310 4.310 4.520 -0.210 RESID 58 (L): C 174.400 174.400 176.954 -2.554 RESID 58 (L): CA 55.410 55.410 54.328 1.082 RESID 58 (L): CB 41.160 41.160 42.736 -1.576 RESID 58 (L): H 9.050 9.050 8.723 0.327 RESID 59 (H): N 118.510 118.510 118.301 0.209 RESID 59 (H): C 175.300 175.300 176.490 -1.190 RESID 59 (H): CA 59.110 59.110 56.301 2.809 RESID 59 (H): CB 30.930 30.930 30.768 0.162 RESID 59 (H): H 5.160 5.160 7.855 -2.695 RESID 60 (E): N 122.190 122.190 126.029 -3.839 RESID 60 (E): HA 3.960 3.960 4.001 -0.041 RESID 60 (E): C 175.130 175.130 176.970 -1.840 RESID 60 (E): CA 59.010 59.010 59.253 -0.243 RESID 60 (E): CB 28.820 28.820 28.578 0.242 RESID 60 (E): H 7.960 7.960 8.393 -0.433 RESID 61 (S): N 116.940 116.940 112.478 4.462 RESID 61 (S): HA 4.200 4.200 4.474 -0.274 RESID 61 (S): CA 60.010 60.010 58.935 1.075 RESID 61 (S): CB 63.140 63.140 63.977 -0.837 RESID 61 (S): H 8.540 8.540 8.193 0.347 RESID 62 (F): N 123.700 123.700 123.582 0.118 RESID 62 (F): HA 4.590 4.590 4.703 -0.113 RESID 62 (F): CA 57.400 57.400 55.344 2.056 RESID 62 (F): CB 38.400 38.400 39.023 -0.623 RESID 62 (F): H 8.640 8.640 8.163 0.477 RESID 63 (P): HA 4.410 4.410 4.442 -0.032 RESID 63 (P): C 176.400 176.400 176.268 0.132 RESID 63 (P): CA 62.600 62.600 63.607 -1.007 RESID 63 (P): CB 31.860 31.860 32.126 -0.266 RESID 64 (R): N 116.840 116.840 120.481 -3.641 RESID 64 (R): HA 4.100 4.100 4.154 -0.054 RESID 64 (R): CA 55.610 55.610 55.936 -0.326 RESID 64 (R): CB 28.830 28.830 28.692 0.138 RESID 64 (R): H 8.890 8.890 8.597 0.293 RESID 65 (P): HA 3.990 3.990 4.338 -0.348 RESID 65 (P): C 175.800 175.800 176.996 -1.196 RESID 65 (P): CA 65.810 65.810 64.008 1.802 RESID 65 (P): CB 31.880 31.880 32.161 -0.281 RESID 66 (K): N 119.035 119.035 119.465 -0.430 RESID 66 (K): HA 4.610 4.610 4.537 0.073 RESID 66 (K): C 175.400 175.400 175.676 -0.276 RESID 66 (K): CA 55.453 55.453 55.405 0.048 RESID 66 (K): CB 31.730 31.730 32.290 -0.560 RESID 66 (K): H 7.630 7.630 7.914 -0.284 RESID 67 (R): N 127.394 127.394 128.537 -1.143 RESID 67 (R): HA 4.740 4.740 4.629 0.111 RESID 67 (R): C 174.500 174.500 175.070 -0.570 RESID 67 (R): CA 52.800 52.800 52.726 0.074 RESID 67 (R): CB 29.714 29.714 29.687 0.027 RESID 67 (R): H 8.855 8.855 8.810 0.045 RESID 68 (V): N 124.388 124.388 121.303 3.085 RESID 68 (V): HA 4.580 4.580 5.222 -0.642 RESID 68 (V): C 176.850 176.850 175.803 1.047 RESID 68 (V): CA 62.073 62.073 60.374 1.699 RESID 68 (V): CB 33.604 33.604 33.018 0.586 RESID 68 (V): H 8.681 8.681 8.212 0.469 RESID 69 (C): N 127.080 127.080 127.891 -0.811 RESID 69 (C): HA 5.070 5.070 4.858 0.212 RESID 69 (C): CA 58.346 58.346 58.503 -0.157 RESID 69 (C): CB 30.170 30.170 29.671 0.499 RESID 69 (C): H 9.455 9.455 8.994 0.461 RESID 70 (K): N 125.480 125.480 123.752 1.728 RESID 70 (K): HA 4.490 4.490 4.629 -0.139 RESID 70 (K): C 174.300 174.300 176.585 -2.285 RESID 70 (K): CA 57.360 57.360 57.128 0.232 RESID 70 (K): CB 33.170 33.170 33.707 -0.537 RESID 70 (K): H 9.050 9.050 8.798 0.252 RESID 71 (D): N 116.940 116.940 121.148 -4.208 RESID 71 (D): HA 5.100 5.100 4.750 0.350 RESID 71 (D): CA 51.080 51.080 52.431 -1.351 RESID 71 (D): CB 43.380 43.380 39.956 3.424 RESID 71 (D): H 7.620 7.620 8.037 -0.417 RESID 72 (P): HA 3.260 3.260 4.253 -0.993 RESID 72 (P): CA 60.650 60.650 62.747 -2.097 RESID 72 (P): CB 30.040 30.040 30.635 -0.595 RESID 73 (P): HA 4.100 4.100 3.929 0.171 RESID 73 (P): C 174.700 174.700 176.432 -1.732 RESID 73 (P): CA 61.690 61.690 63.747 -2.057 RESID 73 (P): CB 34.040 34.040 31.586 2.454 RESID 74 (Y): N 125.400 125.400 124.629 0.771 RESID 74 (Y): HA 4.850 4.850 4.391 0.459 RESID 74 (Y): C 172.900 172.900 175.353 -2.453 RESID 74 (Y): CA 55.670 55.670 59.066 -3.396 RESID 74 (Y): CB 35.400 35.400 36.568 -1.168 RESID 74 (Y): H 8.960 8.960 8.219 0.741 RESID 75 (K): N 121.400 121.400 119.632 1.768 RESID 75 (K): HA 5.590 5.590 5.618 -0.028 RESID 75 (K): C 173.800 173.800 174.919 -1.119 RESID 75 (K): CA 54.650 54.650 53.948 0.702 RESID 75 (K): CB 35.890 35.890 37.107 -1.217 RESID 75 (K): H 7.670 7.670 8.096 -0.426 RESID 76 (V): N 119.800 119.800 121.974 -2.174 RESID 76 (V): HA 3.890 3.890 4.280 -0.390 RESID 76 (V): C 173.900 173.900 174.518 -0.618 RESID 76 (V): CA 61.730 61.730 60.266 1.464 RESID 76 (V): CB 35.540 35.540 35.143 0.397 RESID 76 (V): H 8.180 8.180 8.554 -0.374 RESID 77 (E): N 126.190 126.190 126.376 -0.186 RESID 77 (E): HA 4.950 4.950 4.809 0.141 RESID 77 (E): C 174.700 174.700 175.464 -0.764 RESID 77 (E): CA 54.940 54.940 54.822 0.118 RESID 77 (E): CB 31.550 31.550 30.204 1.346 RESID 77 (E): H 8.270 8.270 8.735 -0.465 RESID 78 (E): N 126.180 126.180 124.249 1.931 RESID 78 (E): HA 4.450 4.450 4.541 -0.091 RESID 78 (E): C 175.400 175.400 173.684 1.716 RESID 78 (E): CA 54.000 54.000 54.148 -0.147 RESID 78 (E): CB 37.100 37.100 33.953 3.147 RESID 78 (E): H 7.870 7.870 8.219 -0.349 RESID 79 (S): N 112.109 112.109 115.100 -2.991 RESID 79 (S): HA 5.560 5.560 5.598 -0.038 RESID 79 (S): C 172.490 172.490 173.782 -1.292 RESID 79 (S): CA 57.754 57.754 56.404 1.350 RESID 79 (S): CB 65.861 65.861 65.203 0.658 RESID 79 (S): H 7.714 7.714 8.535 -0.821 RESID 80 (G): N 106.048 106.048 111.399 -5.351 RESID 80 (G): C 172.630 172.630 171.842 0.788 RESID 80 (G): CA 45.700 45.700 45.903 -0.203 RESID 80 (G): H 8.828 8.828 9.031 -0.203 RESID 81 (Y): N 115.280 115.280 116.479 -1.199 RESID 81 (Y): HA 5.680 5.680 5.460 0.220 RESID 81 (Y): C 174.100 174.100 174.395 -0.295 RESID 81 (Y): CA 55.500 55.500 56.898 -1.398 RESID 81 (Y): CB 41.000 41.000 40.584 0.416 RESID 81 (Y): H 8.770 8.770 8.090 0.680 RESID 82 (A): N 122.350 122.350 122.262 0.088 RESID 82 (A): HA 4.440 4.440 4.505 -0.065 RESID 82 (A): CA 51.040 51.040 51.480 -0.440 RESID 82 (A): CB 22.400 22.400 21.107 1.293 RESID 82 (A): H 7.160 7.160 7.158 0.002 RESID 83 (G): N 107.100 107.100 108.465 -1.365 RESID 83 (G): C 172.500 172.500 173.565 -1.065 RESID 83 (G): CA 44.610 44.610 44.660 -0.050 RESID 83 (G): H 8.220 8.220 8.307 -0.087 RESID 84 (F): N 111.660 111.660 117.429 -5.769 RESID 84 (F): HA 4.690 4.690 4.632 0.058 RESID 84 (F): C 172.460 172.460 173.243 -0.783 RESID 84 (F): CA 56.500 56.500 55.533 0.967 RESID 84 (F): CB 38.580 38.580 40.294 -1.714 RESID 84 (F): H 7.700 7.700 7.972 -0.272 RESID 85 (I): N 117.810 117.810 121.066 -3.256 RESID 85 (I): HA 4.310 4.310 4.007 0.303 RESID 85 (I): CA 59.340 59.340 60.848 -1.508 RESID 85 (I): CB 35.260 35.260 36.668 -1.408 RESID 85 (I): H 8.340 8.340 8.290 0.050 RESID 86 (L): N 108.130 108.130 129.302 -21.172 RESID 86 (L): HA 4.980 4.980 5.006 -0.026 RESID 86 (L): CA 53.200 53.200 51.046 2.154 RESID 86 (L): CB 45.300 45.300 45.218 0.082 RESID 86 (L): H 9.900 9.900 8.690 1.210 RESID 87 (P): HA 5.100 5.100 4.597 0.503 RESID 87 (P): C 175.340 175.340 175.822 -0.482 RESID 87 (P): CA 63.110 63.110 63.231 -0.121 RESID 87 (P): CB 31.560 31.560 31.301 0.259 RESID 88 (I): N 126.000 126.000 126.677 -0.677 RESID 88 (I): HA 4.790 4.790 4.554 0.236 RESID 88 (I): C 176.100 176.100 174.963 1.137 RESID 88 (I): CA 60.560 60.560 60.283 0.277 RESID 88 (I): CB 42.000 42.000 40.170 1.830 RESID 88 (I): H 9.380 9.380 8.927 0.453 RESID 89 (E): N 123.900 123.900 127.654 -3.754 RESID 89 (E): HA 5.200 5.200 5.150 0.050 RESID 89 (E): C 173.800 173.800 175.326 -1.526 RESID 89 (E): CA 53.970 53.970 54.313 -0.343 RESID 89 (E): CB 34.380 34.380 32.129 2.251 RESID 89 (E): H 9.320 9.320 8.528 0.792 RESID 90 (V): N 123.980 123.980 124.190 -0.210 RESID 90 (V): HA 4.160 4.160 3.865 0.295 RESID 90 (V): C 174.800 174.800 174.345 0.455 RESID 90 (V): CA 61.390 61.390 61.675 -0.285 RESID 90 (V): CB 32.490 32.490 32.818 -0.328 RESID 90 (V): H 8.630 8.630 8.034 0.596 RESID 91 (Y): N 124.230 124.230 126.272 -2.042 RESID 91 (Y): HA 4.660 4.660 4.814 -0.154 RESID 91 (Y): C 176.800 176.800 175.538 1.262 RESID 91 (Y): CA 56.700 56.700 56.954 -0.254 RESID 91 (Y): CB 40.240 40.240 39.628 0.612 RESID 91 (Y): H 8.640 8.640 8.949 -0.309 RESID 92 (F): N 121.200 121.200 122.361 -1.161 RESID 92 (F): HA 5.660 5.660 5.274 0.386 RESID 92 (F): CA 56.510 56.510 55.185 1.325 RESID 92 (F): CB 42.000 42.000 42.214 -0.214 RESID 92 (F): H 8.750 8.750 9.049 -0.299 RESID 93 (K): N 123.450 123.450 123.303 0.147 RESID 93 (K): HA 4.600 4.600 4.470 0.130 RESID 93 (K): C 174.200 174.200 175.223 -1.023 RESID 93 (K): CA 55.180 55.180 56.245 -1.065 RESID 93 (K): CB 31.680 31.680 31.661 0.019 RESID 93 (K): H 8.560 8.560 9.007 -0.447 RESID 94 (N): N 118.800 118.800 122.347 -3.547 RESID 94 (N): HA 4.440 4.440 4.895 -0.455 RESID 94 (N): CA 51.210 51.210 52.565 -1.355 RESID 94 (N): CB 39.800 39.800 41.718 -1.918 RESID 94 (N): H 7.820 7.820 8.052 -0.232 RESID 95 (K): HA 4.330 4.330 4.339 -0.009 RESID 95 (K): C 175.800 175.800 175.549 0.251 RESID 95 (K): CA 56.210 56.210 56.551 -0.341 RESID 95 (K): CB 33.010 33.010 33.069 -0.060 RESID 96 (E): N 118.330 118.330 119.506 -1.176 RESID 96 (E): HA 4.510 4.510 4.299 0.211 RESID 96 (E): C 173.200 173.200 175.891 -2.691 RESID 96 (E): CA 54.100 54.100 54.520 -0.420 RESID 96 (E): CB 31.470 31.470 30.524 0.946 RESID 96 (E): H 7.120 7.120 7.685 -0.565 RESID 97 (E): N 115.630 115.630 119.706 -4.076 RESID 97 (E): HA 4.430 4.430 4.062 0.368 RESID 97 (E): CA 54.860 54.860 56.197 -1.337 RESID 97 (E): CB 29.270 29.270 28.077 1.193 RESID 97 (E): H 8.060 8.060 8.265 -0.205 RESID 98 (P): HA 5.000 5.000 4.221 0.779 RESID 98 (P): C 175.900 175.900 176.864 -0.964 RESID 98 (P): CA 62.160 62.160 64.085 -1.925 RESID 98 (P): CB 34.000 34.000 31.911 2.089 RESID 99 (R): N 122.800 122.800 120.365 2.435 RESID 99 (R): HA 4.630 4.630 4.511 0.119 RESID 99 (R): C 175.800 175.800 175.568 0.232 RESID 99 (R): CA 56.200 56.200 55.764 0.436 RESID 99 (R): CB 30.410 30.410 30.494 -0.084 RESID 99 (R): H 8.602 8.602 8.640 -0.038 RESID 100 (K): N 113.220 113.220 116.677 -3.457 RESID 100 (K): HA 4.940 4.940 4.910 0.030 RESID 100 (K): C 174.100 174.100 174.578 -0.478 RESID 100 (K): CA 53.391 53.391 54.190 -0.799 RESID 100 (K): CB 34.720 34.720 35.727 -1.007 RESID 100 (K): H 7.650 7.650 7.351 0.299 RESID 101 (V): N 116.230 116.230 117.759 -1.529 RESID 101 (V): HA 4.270 4.270 4.410 -0.140 RESID 101 (V): C 171.600 171.600 173.261 -1.661 RESID 101 (V): CA 60.260 60.260 59.291 0.969 RESID 101 (V): CB 35.180 35.180 35.649 -0.469 RESID 101 (V): H 8.120 8.120 8.132 -0.012 RESID 102 (R): N 124.980 124.980 123.997 0.983 RESID 102 (R): HA 5.160 5.160 4.923 0.237 RESID 102 (R): C 174.340 174.340 174.861 -0.521 RESID 102 (R): CA 53.750 53.750 54.763 -1.012 RESID 102 (R): CB 33.350 33.350 32.130 1.220 RESID 102 (R): H 7.930 7.930 8.050 -0.120 RESID 103 (F): N 124.590 124.590 126.673 -2.083 RESID 103 (F): HA 4.792 4.792 4.773 0.019 RESID 103 (F): C 174.280 174.280 174.437 -0.157 RESID 103 (F): CA 55.480 55.480 55.049 0.431 RESID 103 (F): CB 42.250 42.250 40.825 1.425 RESID 103 (F): H 9.390 9.390 9.165 0.225 RESID 104 (D): N 124.700 124.700 126.092 -1.392 RESID 104 (D): HA 4.799 4.799 4.701 0.098 RESID 104 (D): C 174.500 174.500 174.901 -0.401 RESID 104 (D): CA 54.390 54.390 54.714 -0.324 RESID 104 (D): CB 40.230 40.230 40.937 -0.707 RESID 104 (D): H 9.010 9.010 9.030 -0.020 RESID 105 (Y): N 129.840 129.840 126.745 3.095 RESID 105 (Y): HA 4.070 4.070 4.678 -0.608 RESID 105 (Y): C 173.100 173.100 173.157 -0.057 RESID 105 (Y): CA 58.680 58.680 56.757 1.923 RESID 105 (Y): CB 41.850 41.850 42.383 -0.533 RESID 105 (Y): H 8.140 8.140 8.419 -0.279 RESID 106 (D): N 126.800 126.800 127.029 -0.229 RESID 106 (D): HA 4.220 4.220 4.376 -0.156 RESID 106 (D): C 172.900 172.900 174.446 -1.546 RESID 106 (D): CA 53.510 53.510 53.185 0.325 RESID 106 (D): CB 39.500 39.500 41.009 -1.509 RESID 106 (D): H 7.730 7.730 8.179 -0.449 RESID 107 (L): N 132.150 132.150 127.548 4.602 RESID 107 (L): HA 2.840 2.840 3.431 -0.591 RESID 107 (L): C 172.100 172.100 174.862 -2.762 RESID 107 (L): CA 53.200 53.200 54.284 -1.084 RESID 107 (L): CB 39.240 39.240 41.288 -2.048 RESID 107 (L): H 7.770 7.770 7.369 0.401 RESID 108 (F): N 118.960 118.960 122.105 -3.145 RESID 108 (F): HA 4.690 4.690 4.808 -0.118 RESID 108 (F): C 174.300 174.300 173.243 1.057 RESID 108 (F): CA 54.690 54.690 55.267 -0.577 RESID 108 (F): CB 40.290 40.290 41.359 -1.069 RESID 108 (F): H 6.060 6.060 7.302 -1.242 RESID 109 (L): N 118.900 118.900 118.211 0.689 RESID 109 (L): HA 4.400 4.400 4.558 -0.158 RESID 109 (L): CA 52.160 52.160 53.507 -1.347 RESID 109 (L): CB 43.080 43.080 44.532 -1.452 RESID 109 (L): H 8.388 8.388 8.074 0.314 RESID 111 (L): HA 4.440 4.440 4.422 0.018 RESID 111 (L): C 177.300 177.300 176.935 0.365 RESID 111 (L): CA 54.220 54.220 55.332 -1.112 RESID 111 (L): CB 43.870 43.870 42.490 1.380 RESID 112 (E): N 120.660 120.660 123.401 -2.741 RESID 112 (E): HA 4.170 4.170 4.120 0.050 RESID 112 (E): CA 58.460 58.460 58.033 0.427 RESID 112 (E): CB 29.190 29.190 29.145 0.045 RESID 112 (E): H 8.780 8.780 8.896 -0.116 RESID 113 (G): C 173.900 173.900 174.053 -0.153 RESID 113 (G): CA 44.950 44.950 44.933 0.017 RESID 114 (H): N 120.890 120.890 118.871 2.019 RESID 114 (H): HA 4.906 4.906 4.934 -0.028 RESID 114 (H): CA 54.770 54.770 53.576 1.194 RESID 114 (H): CB 30.590 30.590 32.232 -1.642 RESID 114 (H): H 7.934 7.934 8.005 -0.071 RESID 115 (P): HA 4.800 4.800 4.506 0.294 RESID 115 (P): CA 62.090 62.090 62.646 -0.556 RESID 115 (P): CB 30.680 30.680 30.989 -0.309 RESID 116 (P): HA 4.210 4.210 4.899 -0.689 RESID 116 (P): C 176.600 176.600 175.855 0.745 RESID 116 (P): CB 32.300 32.300 33.960 -1.660 RESID 117 (V): N 127.480 127.480 119.321 8.159 RESID 117 (V): HA 3.790 3.790 4.239 -0.449 RESID 117 (V): CA 62.700 62.700 61.058 1.642 RESID 117 (V): CB 33.200 33.200 33.979 -0.779 RESID 117 (V): H 8.890 8.890 8.615 0.275 RESID 118 (N): HA 4.990 4.990 5.143 -0.153 RESID 118 (N): C 172.700 172.700 173.730 -1.030 RESID 118 (N): CA 53.360 53.360 53.080 0.280 RESID 118 (N): CB 39.200 39.200 39.877 -0.677 RESID 119 (H): N 124.930 124.930 125.990 -1.060 RESID 119 (H): HA 4.820 4.820 5.087 -0.267 RESID 119 (H): C 173.500 173.500 173.068 0.432 RESID 119 (H): CA 56.970 56.970 55.113 1.857 RESID 119 (H): CB 34.270 34.270 33.547 0.723 RESID 119 (H): H 8.790 8.790 8.493 0.297 RESID 120 (L): N 128.280 128.280 124.440 3.840 RESID 120 (L): HA 4.950 4.950 4.634 0.316 RESID 120 (L): C 174.030 174.030 175.606 -1.576 RESID 120 (L): CA 54.000 54.000 53.595 0.405 RESID 120 (L): CB 46.600 46.600 45.180 1.420 RESID 120 (L): H 7.460 7.460 8.268 -0.808 RESID 121 (R): N 128.060 128.060 122.957 5.103 RESID 121 (R): HA 4.640 4.640 4.647 -0.007 RESID 121 (R): C 173.400 173.400 173.996 -0.596 RESID 121 (R): CA 54.360 54.360 54.990 -0.630 RESID 121 (R): CB 34.260 34.260 34.418 -0.158 RESID 121 (R): H 9.860 9.860 8.617 1.243 RESID 122 (C): N 125.290 125.290 123.190 2.100 RESID 122 (C): HA 5.020 5.020 5.309 -0.289 RESID 122 (C): C 174.600 174.600 173.861 0.739 RESID 122 (C): CA 58.290 58.290 57.367 0.923 RESID 122 (C): CB 28.030 28.030 30.183 -2.154 RESID 122 (C): H 8.835 8.835 8.689 0.146 RESID 123 (E): N 125.920 125.920 124.998 0.922 RESID 123 (E): HA 4.680 4.680 4.514 0.166 RESID 123 (E): C 174.500 174.500 175.028 -0.528 RESID 123 (E): CA 54.420 54.420 54.557 -0.137 RESID 123 (E): CB 32.583 32.583 32.313 0.270 RESID 123 (E): H 8.970 8.970 9.065 -0.095 RESID 124 (K): N 121.837 121.837 125.832 -3.995 RESID 124 (K): HA 4.960 4.960 4.762 0.198 RESID 124 (K): C 175.700 175.700 176.087 -0.387 RESID 124 (K): CA 55.357 55.357 55.769 -0.412 RESID 124 (K): CB 34.189 34.189 33.539 0.650 RESID 124 (K): H 8.652 8.652 8.564 0.088 RESID 125 (L): N 127.000 127.000 129.099 -2.099 RESID 125 (L): HA 4.650 4.650 4.532 0.118 RESID 125 (L): C 175.110 175.110 175.064 0.046 RESID 125 (L): CA 53.854 53.854 53.775 0.079 RESID 125 (L): CB 44.267 44.267 43.061 1.206 RESID 125 (L): H 9.175 9.175 9.069 0.106 RESID 126 (T): N 117.779 117.779 120.706 -2.927 RESID 126 (T): HA 4.650 4.650 4.508 0.142 RESID 126 (T): C 173.200 173.200 173.540 -0.340 RESID 126 (T): CA 62.036 62.036 62.010 0.026 RESID 126 (T): CB 70.284 70.284 69.434 0.850 RESID 126 (T): H 8.331 8.331 8.396 -0.065 RESID 127 (F): N 126.576 126.576 127.390 -0.814 RESID 127 (F): HA 4.590 4.590 4.720 -0.130 RESID 127 (F): C 174.860 174.860 174.081 0.779 RESID 127 (F): CA 56.864 56.864 55.655 1.209 RESID 127 (F): CB 39.000 39.000 40.520 -1.520 RESID 127 (F): H 9.051 9.051 9.140 -0.089 RESID 128 (N): N 123.040 123.040 122.691 0.349 RESID 128 (N): HA 4.620 4.620 4.631 -0.011 RESID 128 (N): CA 54.480 54.480 53.477 1.003 RESID 128 (N): CB 39.460 39.460 39.050 0.410 RESID 128 (N): H 8.880 8.880 8.764 0.116 RESID 129 (N): HA 4.760 4.760 4.695 0.065 RESID 129 (N): CA 52.900 52.900 53.221 -0.321 RESID 129 (N): CB 38.730 38.730 38.152 0.578 RESID 130 (P): HA 4.790 4.790 4.632 0.158 RESID 130 (P): C 177.470 177.470 175.980 1.490 RESID 130 (P): CA 62.574 62.574 62.583 -0.009 RESID 130 (P): CB 32.310 32.310 33.017 -0.707 RESID 131 (T): N 113.400 113.400 110.051 3.349 RESID 131 (T): HA 4.300 4.300 4.365 -0.065 RESID 131 (T): C 175.200 175.200 176.052 -0.852 RESID 131 (T): CA 62.200 62.200 61.059 1.141 RESID 131 (T): CB 70.600 70.600 70.086 0.514 RESID 131 (T): H 8.950 8.950 8.052 0.898 RESID 132 (E): N 122.199 122.199 124.670 -2.471 RESID 132 (E): HA 4.010 4.010 3.860 0.150 RESID 132 (E): C 178.700 178.700 177.966 0.734 RESID 132 (E): CA 60.294 60.294 60.645 -0.351 RESID 132 (E): CB 29.161 29.161 29.574 -0.413 RESID 132 (E): H 8.932 8.932 9.030 -0.098 RESID 133 (D): N 116.324 116.324 117.828 -1.504 RESID 133 (D): HA 4.330 4.330 4.394 -0.064 RESID 133 (D): C 177.800 177.800 178.377 -0.577 RESID 133 (D): CA 57.360 57.360 56.834 0.526 RESID 133 (D): CB 41.823 41.823 39.840 1.983 RESID 133 (D): H 8.490 8.490 8.800 -0.310 RESID 134 (F): N 119.914 119.914 122.201 -2.287 RESID 134 (F): HA 4.610 4.610 4.232 0.378 RESID 134 (F): C 177.300 177.300 177.117 0.183 RESID 134 (F): CA 59.538 59.538 60.102 -0.564 RESID 134 (F): CB 39.200 39.200 39.387 -0.187 RESID 134 (F): H 7.787 7.787 7.849 -0.062 RESID 135 (R): N 119.794 119.794 120.627 -0.833 RESID 135 (R): HA 3.350 3.350 3.769 -0.419 RESID 135 (R): C 177.370 177.370 178.104 -0.734 RESID 135 (R): CA 60.376 60.376 60.122 0.254 RESID 135 (R): CB 30.396 30.396 30.015 0.381 RESID 135 (R): H 9.087 9.087 8.359 0.728 RESID 136 (R): N 114.554 114.554 118.566 -4.012 RESID 136 (R): HA 3.820 3.820 4.013 -0.193 RESID 136 (R): C 178.950 178.950 178.899 0.051 RESID 136 (R): CA 59.300 59.300 59.513 -0.213 RESID 136 (R): CB 30.217 30.217 30.038 0.179 RESID 136 (R): H 7.747 7.747 8.452 -0.705 RESID 137 (K): N 118.298 118.298 119.491 -1.193 RESID 137 (K): HA 3.900 3.900 4.033 -0.133 RESID 137 (K): C 177.980 177.980 178.691 -0.711 RESID 137 (K): CA 60.395 60.395 59.428 0.967 RESID 137 (K): CB 32.447 32.447 32.353 0.093 RESID 137 (K): H 7.154 7.154 7.451 -0.297 RESID 138 (L): N 117.159 117.159 119.505 -2.346 RESID 138 (L): HA 3.420 3.420 3.736 -0.316 RESID 138 (L): C 179.100 179.100 178.718 0.382 RESID 138 (L): CA 57.231 57.231 57.346 -0.115 RESID 138 (L): CB 42.328 42.328 41.595 0.733 RESID 138 (L): H 7.709 7.709 7.889 -0.180 RESID 139 (L): N 115.158 115.158 116.537 -1.379 RESID 139 (L): HA 4.150 4.150 4.094 0.056 RESID 139 (L): C 177.600 177.600 178.621 -1.021 RESID 139 (L): CA 55.529 55.529 56.717 -1.188 RESID 139 (L): CB 41.744 41.744 41.936 -0.192 RESID 139 (L): H 7.507 7.507 8.256 -0.749 RESID 140 (K): N 120.256 120.256 119.132 1.124 RESID 140 (K): HA 4.110 4.110 4.038 0.072 RESID 140 (K): C 175.800 175.800 177.039 -1.239 RESID 140 (K): CA 57.052 57.052 57.217 -0.165 RESID 140 (K): CB 32.646 32.646 32.728 -0.082 RESID 140 (K): H 7.304 7.304 7.552 -0.248 N HA C CA CB H RESID 5 (A): 1.372 0.344 ----- -1.147 2.071 -0.146 RESID 6 (S): ----- -0.133 ----- 0.327 -0.484 ----- RESID 7 (S): ----- -0.496 ----- 0.489 0.124 ----- RESID 8 (C): ----- 0.111 0.230 0.034 0.192 ----- RESID 9 (A): -7.335 -0.337 0.947 1.282 0.534 -0.522 RESID 10 (V): -4.261 -0.039 -0.876 0.388 1.499 0.147 RESID 11 (Q): 2.376 0.284 0.274 0.101 0.924 0.356 RESID 12 (V): 1.154 0.304 -1.042 0.273 2.203 0.185 RESID 13 (K): 1.511 -0.013 -0.393 -0.007 0.129 -0.117 RESID 14 (L): -3.742 -0.359 -0.138 0.065 0.585 -0.245 RESID 15 (E): -2.493 -0.244 -1.008 1.073 -0.648 -0.081 RESID 16 (L): -3.195 -0.137 -1.428 0.227 3.771 0.501 RESID 17 (G): -2.878 ----- -1.290 2.545 ----- -1.631 RESID 18 (H): -5.594 0.468 -0.203 0.023 1.626 -0.372 RESID 19 (R): -2.865 -0.081 1.431 -0.429 0.655 0.287 RESID 20 (A): -5.645 0.407 0.584 0.915 1.371 -0.828 RESID 21 (Q): -2.243 0.292 ----- 0.321 -0.236 0.525 RESID 22 (V): ----- -0.712 1.161 2.504 -2.357 ----- RESID 23 (R): 1.571 -0.523 ----- 1.287 0.875 0.001 RESID 24 (K): ----- -0.193 0.391 1.269 -0.454 ----- RESID 25 (K): -4.646 0.075 ----- -0.814 1.266 0.150 RESID 26 (P): ----- 0.330 0.506 -0.549 0.153 ----- RESID 27 (T): -3.403 0.278 0.323 -0.106 1.519 0.001 RESID 28 (V): 2.383 -0.124 1.092 0.506 -0.192 0.397 RESID 29 (E): -3.980 -0.126 -0.207 1.671 -0.365 -0.036 RESID 30 (G): -1.510 ----- 1.181 -0.710 ----- 0.293 RESID 31 (F): 0.969 -0.160 0.075 1.569 -4.745 0.139 RESID 32 (T): -3.244 -0.040 0.801 -0.569 0.797 -1.092 RESID 33 (H): 1.312 0.040 0.276 1.140 2.449 0.390 RESID 34 (D): -2.416 -0.057 -0.287 -0.229 0.309 -0.239 RESID 35 (W): -1.979 -0.067 1.169 0.686 1.652 0.457 RESID 36 (M): -2.703 -0.190 -1.049 1.171 -0.905 -0.110 RESID 37 (V): 3.942 0.187 -2.167 -1.058 1.870 0.500 RESID 38 (F): 1.667 -0.148 -0.657 0.742 0.373 -0.352 RESID 39 (V): -1.236 -0.815 -0.185 1.574 0.387 -0.538 RESID 40 (R): -0.146 -0.076 -1.548 0.701 -0.995 0.954 RESID 41 (G): -0.268 ----- ----- 1.398 ----- 0.948 RESID 42 (P): ----- 0.312 0.462 -1.072 0.638 ----- RESID 43 (E): -1.843 -0.226 0.593 0.198 0.613 -0.085 RESID 44 (H): 3.671 0.247 0.551 0.405 -0.077 0.286 RESID 45 (S): -0.301 0.198 -0.443 -0.915 0.719 0.337 RESID 46 (N): -0.458 0.455 0.747 -1.163 -0.727 0.633 RESID 47 (I): -4.280 -0.175 -0.635 1.936 -0.545 -0.241 RESID 48 (Q): 2.426 0.133 -1.451 -0.447 -1.013 0.897 RESID 49 (H): -2.032 0.152 -0.637 -0.344 1.266 -0.545 RESID 50 (F): -3.461 0.334 -0.909 -0.544 0.881 0.055 RESID 51 (V): 6.500 -0.222 -0.958 0.063 0.636 -0.346 RESID 52 (E): 1.484 -0.502 -0.071 0.675 -0.224 0.209 RESID 53 (K): -8.607 0.067 -1.866 -0.111 -1.518 -0.334 RESID 54 (V): -1.042 -0.007 -0.238 0.825 -0.990 -0.088 RESID 55 (V): 5.416 -0.573 0.383 1.333 -1.770 0.748 RESID 56 (F): -1.126 -0.148 -0.886 0.461 0.180 0.153 RESID 57 (H): -1.165 -0.071 -0.278 -1.378 2.059 0.295 RESID 58 (L): -2.017 -0.210 -2.554 1.082 -1.576 0.327 RESID 59 (H): 0.209 ----- -1.190 2.809 0.162 -2.695 RESID 60 (E): -3.839 -0.041 -1.840 -0.243 0.242 -0.433 RESID 61 (S): 4.462 -0.274 ----- 1.075 -0.837 0.347 RESID 62 (F): 0.118 -0.113 ----- 2.056 -0.623 0.477 RESID 63 (P): ----- -0.032 0.132 -1.007 -0.266 ----- RESID 64 (R): -3.641 -0.054 ----- -0.326 0.138 0.293 RESID 65 (P): ----- -0.348 -1.196 1.802 -0.281 ----- RESID 66 (K): -0.430 0.073 -0.276 0.048 -0.560 -0.284 RESID 67 (R): -1.143 0.111 -0.570 0.074 0.027 0.045 RESID 68 (V): 3.085 -0.642 1.047 1.699 0.586 0.469 RESID 69 (C): -0.811 0.212 ----- -0.157 0.499 0.461 RESID 70 (K): 1.728 -0.139 -2.285 0.232 -0.537 0.252 RESID 71 (D): -4.208 0.350 ----- -1.351 3.424 -0.417 RESID 72 (P): ----- -0.993 ----- -2.097 -0.595 ----- RESID 73 (P): ----- 0.171 -1.732 -2.057 2.454 ----- RESID 74 (Y): 0.771 0.459 -2.453 -3.396 -1.168 0.741 RESID 75 (K): 1.768 -0.028 -1.119 0.702 -1.217 -0.426 RESID 76 (V): -2.174 -0.390 -0.618 1.464 0.397 -0.374 RESID 77 (E): -0.186 0.141 -0.764 0.118 1.346 -0.465 RESID 78 (E): 1.931 -0.091 1.716 -0.147 3.147 -0.349 RESID 79 (S): -2.991 -0.038 -1.292 1.350 0.658 -0.821 RESID 80 (G): -5.351 ----- 0.788 -0.203 ----- -0.203 RESID 81 (Y): -1.199 0.220 -0.295 -1.398 0.416 0.680 RESID 82 (A): 0.088 -0.065 ----- -0.440 1.293 0.002 RESID 83 (G): -1.365 ----- -1.065 -0.050 ----- -0.087 RESID 84 (F): -5.769 0.058 -0.783 0.967 -1.714 -0.272 RESID 85 (I): -3.256 0.303 ----- -1.508 -1.408 0.050 RESID 86 (L): -21.172 -0.026 ----- 2.154 0.082 1.210 RESID 87 (P): ----- 0.503 -0.482 -0.121 0.259 ----- RESID 88 (I): -0.677 0.236 1.137 0.277 1.830 0.453 RESID 89 (E): -3.754 0.050 -1.526 -0.343 2.251 0.792 RESID 90 (V): -0.210 0.295 0.455 -0.285 -0.328 0.596 RESID 91 (Y): -2.042 -0.154 1.262 -0.254 0.612 -0.309 RESID 92 (F): -1.161 0.386 ----- 1.325 -0.214 -0.299 RESID 93 (K): 0.147 0.130 -1.023 -1.065 0.019 -0.447 RESID 94 (N): -3.547 -0.455 ----- -1.355 -1.918 -0.232 RESID 95 (K): ----- -0.009 0.251 -0.341 -0.060 ----- RESID 96 (E): -1.176 0.211 -2.691 -0.420 0.946 -0.565 RESID 97 (E): -4.076 0.368 ----- -1.337 1.193 -0.205 RESID 98 (P): ----- 0.779 -0.964 -1.925 2.089 ----- RESID 99 (R): 2.435 0.119 0.232 0.436 -0.084 -0.038 RESID 100 (K): -3.457 0.030 -0.478 -0.799 -1.007 0.299 RESID 101 (V): -1.529 -0.140 -1.661 0.969 -0.469 -0.012 RESID 102 (R): 0.983 0.237 -0.521 -1.012 1.220 -0.120 RESID 103 (F): -2.083 0.019 -0.157 0.431 1.425 0.225 RESID 104 (D): -1.392 0.098 -0.401 -0.324 -0.707 -0.020 RESID 105 (Y): 3.095 -0.608 -0.057 1.923 -0.533 -0.279 RESID 106 (D): -0.229 -0.156 -1.546 0.325 -1.509 -0.449 RESID 107 (L): 4.602 -0.591 -2.762 -1.084 -2.048 0.401 RESID 108 (F): -3.145 -0.118 1.057 -0.577 -1.069 -1.242 RESID 109 (L): 0.689 -0.158 ----- -1.347 -1.452 0.314 RESID 111 (L): ----- 0.018 0.365 -1.112 1.380 ----- RESID 112 (E): -2.741 0.050 ----- 0.427 0.045 -0.116 RESID 113 (G): ----- ----- -0.153 0.017 ----- ----- RESID 114 (H): 2.019 -0.028 ----- 1.194 -1.642 -0.071 RESID 115 (P): ----- 0.294 ----- -0.556 -0.309 ----- RESID 116 (P): ----- -0.689 0.745 ----- -1.660 ----- RESID 117 (V): 8.159 -0.449 ----- 1.642 -0.779 0.275 RESID 118 (N): ----- -0.153 -1.030 0.280 -0.677 ----- RESID 119 (H): -1.060 -0.267 0.432 1.857 0.723 0.297 RESID 120 (L): 3.840 0.316 -1.576 0.405 1.420 -0.808 RESID 121 (R): 5.103 -0.007 -0.596 -0.630 -0.158 1.243 RESID 122 (C): 2.100 -0.289 0.739 0.923 -2.154 0.146 RESID 123 (E): 0.922 0.166 -0.528 -0.137 0.270 -0.095 RESID 124 (K): -3.995 0.198 -0.387 -0.412 0.650 0.088 RESID 125 (L): -2.099 0.118 0.046 0.079 1.206 0.106 RESID 126 (T): -2.927 0.142 -0.340 0.026 0.850 -0.065 RESID 127 (F): -0.814 -0.130 0.779 1.209 -1.520 -0.089 RESID 128 (N): 0.349 -0.011 ----- 1.003 0.410 0.116 RESID 129 (N): ----- 0.065 ----- -0.321 0.578 ----- RESID 130 (P): ----- 0.158 1.490 -0.009 -0.707 ----- RESID 131 (T): 3.349 -0.065 -0.852 1.141 0.514 0.898 RESID 132 (E): -2.471 0.150 0.734 -0.351 -0.413 -0.098 RESID 133 (D): -1.504 -0.064 -0.577 0.526 1.983 -0.310 RESID 134 (F): -2.287 0.378 0.183 -0.564 -0.187 -0.062 RESID 135 (R): -0.833 -0.419 -0.734 0.254 0.381 0.728 RESID 136 (R): -4.012 -0.193 0.051 -0.213 0.179 -0.705 RESID 137 (K): -1.193 -0.133 -0.711 0.967 0.093 -0.297 RESID 138 (L): -2.346 -0.316 0.382 -0.115 0.733 -0.180 RESID 139 (L): -1.379 0.056 -1.021 -1.188 -0.192 -0.749 RESID 140 (K): 1.124 0.072 -1.239 -0.165 -0.082 -0.248 DATA CS_STAT_INFO N RMS: 3.594 ppm Count: 114 Average Difference: 1.026 +/- 3.460 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 140 Average Difference: 0.034 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 110 Average Difference: 0.347 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 135 Average Difference: -0.151 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 130 Average Difference: -0.160 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 114 Average Difference: 0.006 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 174.566 1.234 RESID 4 (M): CA 55.350 55.350 54.373 0.977 RESID 4 (M): CB 32.880 32.880 33.509 -0.629 RESID 5 (A): N 125.230 125.230 126.402 -1.172 RESID 5 (A): HA 4.350 4.350 4.757 -0.407 RESID 5 (A): CA 52.430 52.430 51.336 1.094 RESID 5 (A): CB 19.370 19.370 20.412 -1.042 RESID 5 (A): H 8.320 8.320 8.340 -0.020 RESID 6 (S): HA 4.490 4.490 4.395 0.095 RESID 6 (S): CA 58.200 58.200 58.040 0.160 RESID 6 (S): CB 63.700 63.700 62.455 1.245 RESID 7 (S): HA 4.530 4.530 4.844 -0.314 RESID 7 (S): CA 58.200 58.200 57.777 0.423 RESID 7 (S): CB 63.700 63.700 63.484 0.216 RESID 8 (C): HA 4.610 4.610 4.744 -0.134 RESID 8 (C): C 173.500 173.500 173.205 0.295 RESID 8 (C): CA 58.340 58.340 57.976 0.364 RESID 8 (C): CB 28.490 28.490 31.460 -2.970 RESID 9 (A): N 124.700 124.700 125.987 -1.287 RESID 9 (A): HA 4.790 4.790 5.099 -0.309 RESID 9 (A): C 177.400 177.400 176.257 1.143 RESID 9 (A): CA 52.070 52.070 50.509 1.561 RESID 9 (A): CB 20.629 20.629 21.370 -0.741 RESID 9 (A): H 7.960 7.960 8.325 -0.365 RESID 10 (V): N 120.124 120.124 120.583 -0.459 RESID 10 (V): HA 4.290 4.290 4.335 -0.045 RESID 10 (V): C 173.900 173.900 174.901 -1.001 RESID 10 (V): CA 61.550 61.550 60.921 0.629 RESID 10 (V): CB 34.900 34.900 33.778 1.122 RESID 10 (V): H 8.424 8.424 8.904 -0.480 RESID 11 (Q): N 125.818 125.818 124.440 1.378 RESID 11 (Q): HA 5.560 5.560 5.146 0.414 RESID 11 (Q): C 175.400 175.400 174.847 0.553 RESID 11 (Q): CA 54.123 54.123 54.174 -0.051 RESID 11 (Q): CB 32.029 32.029 31.331 0.698 RESID 11 (Q): H 8.636 8.636 8.473 0.163 RESID 12 (V): N 119.106 119.106 119.038 0.068 RESID 12 (V): HA 4.630 4.630 4.414 0.216 RESID 12 (V): C 173.800 173.800 174.873 -1.073 RESID 12 (V): CA 59.800 59.800 60.538 -0.738 RESID 12 (V): CB 35.711 35.711 34.176 1.534 RESID 12 (V): H 8.827 8.827 8.550 0.277 RESID 13 (K): N 121.700 121.700 127.099 -5.399 RESID 13 (K): HA 5.200 5.200 5.187 0.013 RESID 13 (K): C 175.030 175.030 175.824 -0.794 RESID 13 (K): CA 55.430 55.430 55.476 -0.046 RESID 13 (K): CB 35.920 35.920 33.887 2.033 RESID 13 (K): H 8.234 8.234 8.590 -0.356 RESID 14 (L): N 119.100 119.100 124.169 -5.069 RESID 14 (L): HA 4.950 4.950 5.255 -0.305 RESID 14 (L): C 175.110 175.110 175.715 -0.605 RESID 14 (L): CA 53.357 53.357 53.276 0.081 RESID 14 (L): CB 46.921 46.921 45.247 1.674 RESID 14 (L): H 8.840 8.840 9.151 -0.311 RESID 15 (E): N 120.978 120.978 123.434 -2.456 RESID 15 (E): HA 4.990 4.990 5.010 -0.020 RESID 15 (E): C 173.800 173.800 174.736 -0.936 RESID 15 (E): CA 55.428 55.428 54.588 0.840 RESID 15 (E): CB 31.826 31.826 32.425 -0.599 RESID 15 (E): H 9.181 9.181 9.222 -0.041 RESID 16 (L): N 124.438 124.438 127.284 -2.846 RESID 16 (L): HA 5.110 5.110 5.370 -0.260 RESID 16 (L): C 174.700 174.700 175.840 -1.140 RESID 16 (L): CA 53.076 53.076 52.778 0.298 RESID 16 (L): CB 44.892 44.892 41.987 2.905 RESID 16 (L): H 8.891 8.891 8.372 0.519 RESID 17 (G): N 108.067 108.067 109.898 -1.831 RESID 17 (G): C 170.350 170.350 171.450 -1.100 RESID 17 (G): CA 46.984 46.984 44.845 2.139 RESID 17 (G): H 7.227 7.227 8.637 -1.410 RESID 18 (H): N 111.200 111.200 116.959 -5.759 RESID 18 (H): HA 5.620 5.620 5.200 0.420 RESID 18 (H): C 172.400 172.400 172.596 -0.196 RESID 18 (H): CA 54.940 54.940 55.016 -0.076 RESID 18 (H): CB 34.160 34.160 32.599 1.562 RESID 18 (H): H 8.150 8.150 8.506 -0.356 RESID 19 (R): N 117.800 117.800 120.587 -2.787 RESID 19 (R): HA 5.100 5.100 5.163 -0.063 RESID 19 (R): C 175.800 175.800 174.338 1.462 RESID 19 (R): CA 53.500 53.500 53.972 -0.472 RESID 19 (R): CB 34.650 34.650 34.772 -0.122 RESID 19 (R): H 9.010 9.010 8.272 0.738 RESID 20 (A): N 120.390 120.390 123.305 -2.915 RESID 20 (A): HA 5.540 5.540 5.476 0.064 RESID 20 (A): C 175.800 175.800 175.092 0.708 RESID 20 (A): CA 51.590 51.590 50.775 0.815 RESID 20 (A): CB 23.750 23.750 22.836 0.914 RESID 20 (A): H 8.070 8.070 8.558 -0.488 RESID 21 (Q): N 121.790 121.790 121.874 -0.084 RESID 21 (Q): HA 5.230 5.230 5.242 -0.012 RESID 21 (Q): CA 54.330 54.330 53.413 0.917 RESID 21 (Q): CB 32.900 32.900 32.918 -0.018 RESID 21 (Q): H 9.240 9.240 8.986 0.254 RESID 22 (V): HA 3.630 3.630 4.354 -0.724 RESID 22 (V): C 176.500 176.500 175.372 1.128 RESID 22 (V): CA 63.030 63.030 59.882 3.148 RESID 22 (V): CB 31.600 31.600 34.134 -2.534 RESID 23 (R): N 127.840 127.840 124.298 3.542 RESID 23 (R): HA 4.130 4.130 4.598 -0.468 RESID 23 (R): CA 56.200 56.200 55.059 1.141 RESID 23 (R): CB 32.150 32.150 31.071 1.079 RESID 23 (R): H 8.720 8.720 8.747 -0.027 RESID 24 (K): HA 4.040 4.040 4.136 -0.096 RESID 24 (K): C 176.960 176.960 176.316 0.644 RESID 24 (K): CA 58.800 58.800 58.100 0.700 RESID 24 (K): CB 32.060 32.060 32.720 -0.660 RESID 25 (K): N 115.870 115.870 119.030 -3.160 RESID 25 (K): HA 4.830 4.830 4.746 0.084 RESID 25 (K): CA 52.960 52.960 53.419 -0.459 RESID 25 (K): CB 35.080 35.080 33.654 1.426 RESID 25 (K): H 7.720 7.720 7.657 0.063 RESID 26 (P): HA 4.830 4.830 4.508 0.322 RESID 26 (P): C 177.400 177.400 177.127 0.273 RESID 26 (P): CA 62.650 62.650 63.203 -0.553 RESID 26 (P): CB 32.390 32.390 32.164 0.226 RESID 27 (T): N 111.270 111.270 115.334 -4.064 RESID 27 (T): HA 4.530 4.530 4.244 0.286 RESID 27 (T): C 177.300 177.300 176.925 0.375 RESID 27 (T): CA 61.300 61.300 61.359 -0.060 RESID 27 (T): CB 71.460 71.460 69.835 1.625 RESID 27 (T): H 8.380 8.380 8.509 -0.129 RESID 28 (V): N 121.170 121.170 117.679 3.491 RESID 28 (V): HA 3.883 3.883 3.908 -0.025 RESID 28 (V): C 177.030 177.030 176.070 0.960 RESID 28 (V): CA 65.200 65.200 64.773 0.427 RESID 28 (V): CB 31.400 31.400 31.666 -0.266 RESID 28 (V): H 8.910 8.910 8.486 0.424 RESID 29 (E): N 116.800 116.800 119.892 -3.092 RESID 29 (E): HA 3.920 3.920 3.996 -0.076 RESID 29 (E): C 176.200 176.200 176.435 -0.235 RESID 29 (E): CA 57.250 57.250 55.772 1.478 RESID 29 (E): CB 28.170 28.170 28.249 -0.079 RESID 29 (E): H 7.990 7.990 7.866 0.124 RESID 30 (G): N 105.500 105.500 107.212 -1.712 RESID 30 (G): C 174.900 174.900 173.864 1.036 RESID 30 (G): CA 44.460 44.460 45.079 -0.619 RESID 30 (G): H 7.950 7.950 7.461 0.489 RESID 31 (F): N 119.300 119.300 118.569 0.731 RESID 31 (F): HA 4.760 4.760 4.901 -0.141 RESID 31 (F): C 176.400 176.400 176.416 -0.016 RESID 31 (F): CA 55.900 55.900 54.841 1.059 RESID 31 (F): CB 35.500 35.500 40.354 -4.854 RESID 31 (F): H 7.520 7.520 7.313 0.207 RESID 32 (T): N 112.300 112.300 115.213 -2.913 RESID 32 (T): HA 4.330 4.330 4.392 -0.062 RESID 32 (T): C 175.200 175.200 174.529 0.671 RESID 32 (T): CA 62.780 62.780 63.167 -0.387 RESID 32 (T): CB 70.350 70.350 69.620 0.730 RESID 32 (T): H 7.770 7.770 8.803 -1.033 RESID 33 (H): N 121.900 121.900 120.920 0.980 RESID 33 (H): HA 5.500 5.500 5.389 0.111 RESID 33 (H): C 173.880 173.880 173.985 -0.105 RESID 33 (H): CA 56.780 56.780 56.600 0.180 RESID 33 (H): CB 35.640 35.640 33.219 2.421 RESID 33 (H): H 9.110 9.110 8.755 0.355 RESID 34 (D): N 120.300 120.300 121.143 -0.843 RESID 34 (D): HA 5.400 5.400 5.656 -0.256 RESID 34 (D): C 175.100 175.100 174.710 0.390 RESID 34 (D): CA 53.310 53.310 53.616 -0.306 RESID 34 (D): CB 43.000 43.000 44.392 -1.392 RESID 34 (D): H 8.810 8.810 9.022 -0.212 RESID 35 (W): N 119.800 119.800 121.100 -1.300 RESID 35 (W): HA 5.730 5.730 5.627 0.103 RESID 35 (W): C 174.900 174.900 173.383 1.517 RESID 35 (W): CA 54.900 54.900 54.867 0.033 RESID 35 (W): CB 34.670 34.670 32.930 1.740 RESID 35 (W): H 9.250 9.250 8.968 0.282 RESID 36 (M): N 120.980 120.980 123.721 -2.741 RESID 36 (M): HA 5.750 5.750 5.800 -0.050 RESID 36 (M): C 173.700 173.700 174.775 -1.075 RESID 36 (M): CA 54.830 54.830 53.790 1.040 RESID 36 (M): CB 35.220 35.220 35.939 -0.719 RESID 36 (M): H 9.080 9.080 8.577 0.503 RESID 37 (V): N 126.220 126.220 121.994 4.226 RESID 37 (V): HA 5.310 5.310 5.199 0.111 RESID 37 (V): C 172.300 172.300 174.579 -2.279 RESID 37 (V): CA 58.540 58.540 59.594 -1.054 RESID 37 (V): CB 35.070 35.070 33.231 1.839 RESID 37 (V): H 9.080 9.080 9.000 0.080 RESID 38 (F): N 120.640 120.640 118.560 2.080 RESID 38 (F): HA 5.970 5.970 6.030 -0.060 RESID 38 (F): C 172.960 172.960 173.599 -0.639 RESID 38 (F): CA 56.130 56.130 55.416 0.714 RESID 38 (F): CB 43.000 43.000 42.570 0.430 RESID 38 (F): H 8.320 8.320 8.685 -0.365 RESID 39 (V): N 116.500 116.500 117.534 -1.034 RESID 39 (V): HA 5.010 5.010 5.880 -0.870 RESID 39 (V): C 174.700 174.700 174.859 -0.159 RESID 39 (V): CA 61.640 61.640 60.022 1.618 RESID 39 (V): CB 35.400 35.400 35.230 0.171 RESID 39 (V): H 8.580 8.580 9.078 -0.498 RESID 40 (R): N 124.100 124.100 124.070 0.030 RESID 40 (R): HA 5.080 5.080 5.185 -0.105 RESID 40 (R): C 173.800 173.800 175.649 -1.849 RESID 40 (R): CA 54.300 54.300 53.618 0.682 RESID 40 (R): CB 33.580 33.580 34.457 -0.877 RESID 40 (R): H 9.880 9.880 8.804 1.076 RESID 41 (G): N 107.640 107.640 108.065 -0.425 RESID 41 (G): CA 43.970 43.970 43.058 0.912 RESID 41 (G): H 8.910 8.910 8.019 0.891 RESID 42 (P): HA 4.490 4.490 4.405 0.085 RESID 42 (P): C 177.300 177.300 175.870 1.430 RESID 42 (P): CA 62.440 62.440 63.453 -1.012 RESID 42 (P): CB 32.110 32.110 31.256 0.855 RESID 43 (E): N 121.050 121.050 121.483 -0.433 RESID 43 (E): HA 3.790 3.790 3.894 -0.104 RESID 43 (E): C 176.110 176.110 175.363 0.747 RESID 43 (E): CA 57.850 57.850 57.590 0.260 RESID 43 (E): CB 27.850 27.850 27.047 0.803 RESID 43 (E): H 9.060 9.060 8.967 0.093 RESID 44 (H): N 114.100 114.100 110.765 3.335 RESID 44 (H): HA 4.351 4.351 4.027 0.324 RESID 44 (H): C 175.170 175.170 174.968 0.202 RESID 44 (H): CA 57.650 57.650 57.692 -0.042 RESID 44 (H): CB 28.370 28.370 28.691 -0.321 RESID 44 (H): H 8.420 8.420 8.294 0.126 RESID 45 (S): N 115.540 115.540 115.898 -0.358 RESID 45 (S): HA 4.560 4.560 4.340 0.220 RESID 45 (S): C 173.700 173.700 174.229 -0.529 RESID 45 (S): CA 58.710 58.710 59.721 -1.011 RESID 45 (S): CB 64.500 64.500 63.807 0.693 RESID 45 (S): H 7.870 7.870 7.535 0.335 RESID 46 (N): N 123.900 123.900 123.165 0.735 RESID 46 (N): HA 5.120 5.120 4.664 0.456 RESID 46 (N): C 176.300 176.300 175.613 0.687 RESID 46 (N): CA 52.690 52.690 53.673 -0.983 RESID 46 (N): CB 38.730 38.730 39.416 -0.686 RESID 46 (N): H 9.480 9.480 8.893 0.587 RESID 47 (I): N 115.240 115.240 119.429 -4.189 RESID 47 (I): HA 3.940 3.940 4.139 -0.199 RESID 47 (I): C 176.000 176.000 176.536 -0.536 RESID 47 (I): CA 63.200 63.200 61.387 1.813 RESID 47 (I): CB 36.700 36.700 37.268 -0.568 RESID 47 (I): H 8.170 8.170 8.521 -0.351 RESID 48 (Q): N 123.200 123.200 120.035 3.165 RESID 48 (Q): HA 4.280 4.280 4.272 0.008 RESID 48 (Q): C 175.670 175.670 176.846 -1.176 RESID 48 (Q): CA 57.900 57.900 57.531 0.369 RESID 48 (Q): CB 26.990 26.990 27.720 -0.730 RESID 48 (Q): H 8.850 8.850 7.878 0.972 RESID 49 (H): N 115.400 115.400 117.933 -2.533 RESID 49 (H): HA 4.570 4.570 4.415 0.155 RESID 49 (H): C 176.380 176.380 176.728 -0.348 RESID 49 (H): CA 58.750 58.750 59.109 -0.359 RESID 49 (H): CB 31.620 31.620 30.468 1.152 RESID 49 (H): H 7.400 7.400 7.915 -0.515 RESID 50 (F): N 109.800 109.800 112.358 -2.558 RESID 50 (F): HA 5.230 5.230 4.890 0.340 RESID 50 (F): C 173.800 173.800 174.564 -0.764 RESID 50 (F): CA 56.660 56.660 57.173 -0.513 RESID 50 (F): CB 41.000 41.000 40.208 0.792 RESID 50 (F): H 7.570 7.570 7.617 -0.047 RESID 51 (V): N 127.810 127.810 121.617 6.193 RESID 51 (V): HA 4.370 4.370 4.600 -0.230 RESID 51 (V): C 174.500 174.500 175.655 -1.155 RESID 51 (V): CA 63.000 63.000 62.815 0.185 RESID 51 (V): CB 33.280 33.280 32.673 0.607 RESID 51 (V): H 7.810 7.810 8.103 -0.293 RESID 52 (E): N 130.700 130.700 129.077 1.623 RESID 52 (E): HA 3.980 3.980 4.413 -0.433 RESID 52 (E): C 175.400 175.400 175.730 -0.330 RESID 52 (E): CA 58.000 58.000 57.611 0.389 RESID 52 (E): CB 31.580 31.580 31.704 -0.124 RESID 52 (E): H 9.380 9.380 9.112 0.268 RESID 53 (K): N 109.200 109.200 117.767 -8.567 RESID 53 (K): HA 4.800 4.800 4.712 0.088 RESID 53 (K): C 172.300 172.300 173.916 -1.616 RESID 53 (K): CA 54.840 54.840 55.298 -0.458 RESID 53 (K): CB 34.250 34.250 35.806 -1.556 RESID 53 (K): H 7.190 7.190 7.531 -0.341 RESID 54 (V): N 120.380 120.380 120.579 -0.199 RESID 54 (V): HA 4.770 4.770 4.764 0.006 RESID 54 (V): C 173.600 173.600 173.749 -0.149 RESID 54 (V): CA 61.040 61.040 60.281 0.759 RESID 54 (V): CB 34.700 34.700 35.740 -1.040 RESID 54 (V): H 8.450 8.450 8.174 0.276 RESID 55 (V): N 126.920 126.920 121.514 5.406 RESID 55 (V): HA 4.700 4.700 5.238 -0.538 RESID 55 (V): C 173.800 173.800 173.399 0.401 RESID 55 (V): CA 60.870 60.870 59.462 1.408 RESID 55 (V): CB 34.100 34.100 35.818 -1.718 RESID 55 (V): H 9.260 9.260 8.510 0.750 RESID 56 (F): N 126.130 126.130 127.279 -1.149 RESID 56 (F): HA 4.722 4.722 4.874 -0.152 RESID 56 (F): C 174.000 174.000 174.956 -0.956 RESID 56 (F): CA 56.580 56.580 56.108 0.472 RESID 56 (F): CB 40.890 40.890 40.548 0.342 RESID 56 (F): H 9.290 9.290 8.993 0.297 RESID 57 (H): N 124.180 124.180 125.392 -1.212 RESID 57 (H): HA 4.800 4.800 4.827 -0.027 RESID 57 (H): C 174.700 174.700 175.003 -0.303 RESID 57 (H): CA 55.320 55.320 56.883 -1.563 RESID 57 (H): CB 30.100 30.100 27.992 2.108 RESID 57 (H): H 8.690 8.690 8.327 0.363 RESID 58 (L): N 122.050 122.050 124.368 -2.318 RESID 58 (L): HA 4.310 4.310 4.513 -0.203 RESID 58 (L): C 174.400 174.400 176.927 -2.527 RESID 58 (L): CA 55.410 55.410 54.436 0.974 RESID 58 (L): CB 41.160 41.160 42.661 -1.501 RESID 58 (L): H 9.050 9.050 8.659 0.391 RESID 59 (H): N 118.510 118.510 117.996 0.514 RESID 59 (H): C 175.300 175.300 176.816 -1.516 RESID 59 (H): CA 59.110 59.110 56.009 3.101 RESID 59 (H): CB 30.930 30.930 31.020 -0.090 RESID 59 (H): H 5.160 5.160 7.990 -2.830 RESID 60 (E): N 122.190 122.190 126.102 -3.912 RESID 60 (E): HA 3.960 3.960 4.118 -0.158 RESID 60 (E): C 175.130 175.130 176.960 -1.830 RESID 60 (E): CA 59.010 59.010 59.118 -0.108 RESID 60 (E): CB 28.820 28.820 29.221 -0.401 RESID 60 (E): H 7.960 7.960 8.675 -0.715 RESID 61 (S): N 116.940 116.940 113.253 3.687 RESID 61 (S): HA 4.200 4.200 4.394 -0.194 RESID 61 (S): CA 60.010 60.010 60.113 -0.103 RESID 61 (S): CB 63.140 63.140 63.464 -0.324 RESID 61 (S): H 8.540 8.540 8.514 0.026 RESID 62 (F): N 123.700 123.700 122.942 0.758 RESID 62 (F): HA 4.590 4.590 4.796 -0.206 RESID 62 (F): CA 57.400 57.400 56.031 1.369 RESID 62 (F): CB 38.400 38.400 39.110 -0.710 RESID 62 (F): H 8.640 8.640 8.228 0.412 RESID 63 (P): HA 4.410 4.410 4.438 -0.028 RESID 63 (P): C 176.400 176.400 176.309 0.091 RESID 63 (P): CA 62.600 62.600 63.480 -0.880 RESID 63 (P): CB 31.860 31.860 32.090 -0.230 RESID 64 (R): N 116.840 116.840 121.848 -5.008 RESID 64 (R): HA 4.100 4.100 4.191 -0.091 RESID 64 (R): CA 55.610 55.610 56.091 -0.481 RESID 64 (R): CB 28.830 28.830 28.368 0.462 RESID 64 (R): H 8.890 8.890 8.526 0.364 RESID 65 (P): HA 3.990 3.990 4.408 -0.418 RESID 65 (P): C 175.800 175.800 176.736 -0.936 RESID 65 (P): CA 65.810 65.810 64.461 1.349 RESID 65 (P): CB 31.880 31.880 32.357 -0.477 RESID 66 (K): N 119.035 119.035 120.273 -1.238 RESID 66 (K): HA 4.610 4.610 4.425 0.185 RESID 66 (K): C 175.400 175.400 175.755 -0.355 RESID 66 (K): CA 55.453 55.453 55.441 0.012 RESID 66 (K): CB 31.730 31.730 32.435 -0.705 RESID 66 (K): H 7.630 7.630 8.015 -0.385 RESID 67 (R): N 127.394 127.394 128.420 -1.026 RESID 67 (R): HA 4.740 4.740 4.593 0.147 RESID 67 (R): C 174.500 174.500 175.168 -0.668 RESID 67 (R): CA 52.800 52.800 52.877 -0.077 RESID 67 (R): CB 29.714 29.714 29.158 0.556 RESID 67 (R): H 8.855 8.855 8.707 0.148 RESID 68 (V): N 124.388 124.388 121.612 2.776 RESID 68 (V): HA 4.580 4.580 5.197 -0.617 RESID 68 (V): C 176.850 176.850 175.921 0.929 RESID 68 (V): CA 62.073 62.073 60.581 1.492 RESID 68 (V): CB 33.604 33.604 32.761 0.843 RESID 68 (V): H 8.681 8.681 7.899 0.782 RESID 69 (C): N 127.080 127.080 128.566 -1.486 RESID 69 (C): HA 5.070 5.070 4.868 0.202 RESID 69 (C): CA 58.346 58.346 57.760 0.586 RESID 69 (C): CB 30.170 30.170 28.976 1.194 RESID 69 (C): H 9.455 9.455 9.099 0.356 RESID 70 (K): N 125.480 125.480 124.432 1.048 RESID 70 (K): HA 4.490 4.490 4.526 -0.036 RESID 70 (K): C 174.300 174.300 176.571 -2.271 RESID 70 (K): CA 57.360 57.360 57.512 -0.152 RESID 70 (K): CB 33.170 33.170 33.318 -0.148 RESID 70 (K): H 9.050 9.050 8.622 0.428 RESID 71 (D): N 116.940 116.940 121.520 -4.580 RESID 71 (D): HA 5.100 5.100 4.672 0.428 RESID 71 (D): CA 51.080 51.080 52.925 -1.845 RESID 71 (D): CB 43.380 43.380 41.404 1.976 RESID 71 (D): H 7.620 7.620 8.100 -0.480 RESID 72 (P): HA 3.260 3.260 4.174 -0.914 RESID 72 (P): CA 60.650 60.650 63.050 -2.400 RESID 72 (P): CB 30.040 30.040 30.750 -0.709 RESID 73 (P): HA 4.100 4.100 3.957 0.143 RESID 73 (P): C 174.700 174.700 176.353 -1.653 RESID 73 (P): CA 61.690 61.690 63.785 -2.095 RESID 73 (P): CB 34.040 34.040 31.563 2.477 RESID 74 (Y): N 125.400 125.400 124.967 0.433 RESID 74 (Y): HA 4.850 4.850 4.406 0.444 RESID 74 (Y): C 172.900 172.900 175.424 -2.524 RESID 74 (Y): CA 55.670 55.670 59.024 -3.354 RESID 74 (Y): CB 35.400 35.400 36.837 -1.437 RESID 74 (Y): H 8.960 8.960 8.288 0.672 RESID 75 (K): N 121.400 121.400 119.831 1.569 RESID 75 (K): HA 5.590 5.590 5.499 0.091 RESID 75 (K): C 173.800 173.800 174.798 -0.998 RESID 75 (K): CA 54.650 54.650 54.318 0.332 RESID 75 (K): CB 35.890 35.890 37.191 -1.301 RESID 75 (K): H 7.670 7.670 7.968 -0.298 RESID 76 (V): N 119.800 119.800 122.233 -2.433 RESID 76 (V): HA 3.890 3.890 4.277 -0.387 RESID 76 (V): C 173.900 173.900 174.384 -0.484 RESID 76 (V): CA 61.730 61.730 60.437 1.294 RESID 76 (V): CB 35.540 35.540 35.273 0.267 RESID 76 (V): H 8.180 8.180 8.571 -0.391 RESID 77 (E): N 126.190 126.190 126.084 0.106 RESID 77 (E): HA 4.950 4.950 5.101 -0.151 RESID 77 (E): C 174.700 174.700 175.034 -0.334 RESID 77 (E): CA 54.940 54.940 55.006 -0.066 RESID 77 (E): CB 31.550 31.550 31.764 -0.214 RESID 77 (E): H 8.270 8.270 8.632 -0.362 RESID 78 (E): N 126.180 126.180 124.498 1.682 RESID 78 (E): HA 4.450 4.450 4.582 -0.132 RESID 78 (E): C 175.400 175.400 173.950 1.450 RESID 78 (E): CA 54.000 54.000 53.806 0.194 RESID 78 (E): CB 37.100 37.100 33.346 3.754 RESID 78 (E): H 7.870 7.870 8.143 -0.273 RESID 79 (S): N 112.109 112.109 114.623 -2.514 RESID 79 (S): HA 5.560 5.560 5.538 0.022 RESID 79 (S): C 172.490 172.490 174.512 -2.022 RESID 79 (S): CA 57.754 57.754 56.107 1.647 RESID 79 (S): CB 65.861 65.861 65.050 0.811 RESID 79 (S): H 7.714 7.714 8.491 -0.777 RESID 80 (G): N 106.048 106.048 111.815 -5.767 RESID 80 (G): C 172.630 172.630 172.109 0.521 RESID 80 (G): CA 45.700 45.700 45.414 0.286 RESID 80 (G): H 8.828 8.828 9.038 -0.210 RESID 81 (Y): N 115.280 115.280 115.981 -0.701 RESID 81 (Y): HA 5.680 5.680 5.253 0.427 RESID 81 (Y): C 174.100 174.100 174.044 0.056 RESID 81 (Y): CA 55.500 55.500 56.679 -1.179 RESID 81 (Y): CB 41.000 41.000 40.153 0.847 RESID 81 (Y): H 8.770 8.770 8.003 0.767 RESID 82 (A): N 122.350 122.350 121.926 0.424 RESID 82 (A): HA 4.440 4.440 4.442 -0.002 RESID 82 (A): CA 51.040 51.040 51.725 -0.685 RESID 82 (A): CB 22.400 22.400 20.469 1.931 RESID 82 (A): H 7.160 7.160 7.055 0.105 RESID 83 (G): N 107.100 107.100 108.906 -1.806 RESID 83 (G): C 172.500 172.500 173.763 -1.263 RESID 83 (G): CA 44.610 44.610 44.801 -0.191 RESID 83 (G): H 8.220 8.220 8.316 -0.096 RESID 84 (F): N 111.660 111.660 114.721 -3.061 RESID 84 (F): HA 4.690 4.690 4.653 0.037 RESID 84 (F): C 172.460 172.460 173.541 -1.081 RESID 84 (F): CA 56.500 56.500 56.465 0.035 RESID 84 (F): CB 38.580 38.580 39.841 -1.261 RESID 84 (F): H 7.700 7.700 8.561 -0.861 RESID 85 (I): N 117.810 117.810 121.638 -3.828 RESID 85 (I): HA 4.310 4.310 4.017 0.293 RESID 85 (I): CA 59.340 59.340 60.700 -1.360 RESID 85 (I): CB 35.260 35.260 37.223 -1.963 RESID 85 (I): H 8.340 8.340 8.500 -0.160 RESID 86 (L): N 108.130 108.130 129.126 -20.996 RESID 86 (L): HA 4.980 4.980 4.987 -0.007 RESID 86 (L): CA 53.200 53.200 50.991 2.209 RESID 86 (L): CB 45.300 45.300 45.269 0.031 RESID 86 (L): H 9.900 9.900 8.740 1.160 RESID 87 (P): HA 5.100 5.100 4.585 0.515 RESID 87 (P): C 175.340 175.340 175.788 -0.448 RESID 87 (P): CA 63.110 63.110 63.170 -0.060 RESID 87 (P): CB 31.560 31.560 31.209 0.351 RESID 88 (I): N 126.000 126.000 126.856 -0.856 RESID 88 (I): HA 4.790 4.790 4.516 0.274 RESID 88 (I): C 176.100 176.100 175.052 1.048 RESID 88 (I): CA 60.560 60.560 60.354 0.206 RESID 88 (I): CB 42.000 42.000 39.709 2.291 RESID 88 (I): H 9.380 9.380 8.865 0.515 RESID 89 (E): N 123.900 123.900 127.995 -4.095 RESID 89 (E): HA 5.200 5.200 5.172 0.028 RESID 89 (E): C 173.800 173.800 175.364 -1.564 RESID 89 (E): CA 53.970 53.970 54.343 -0.373 RESID 89 (E): CB 34.380 34.380 32.025 2.355 RESID 89 (E): H 9.320 9.320 8.441 0.878 RESID 90 (V): N 123.980 123.980 124.248 -0.268 RESID 90 (V): HA 4.160 4.160 3.882 0.278 RESID 90 (V): C 174.800 174.800 174.444 0.356 RESID 90 (V): CA 61.390 61.390 61.697 -0.307 RESID 90 (V): CB 32.490 32.490 32.713 -0.223 RESID 90 (V): H 8.630 8.630 8.026 0.604 RESID 91 (Y): N 124.230 124.230 126.420 -2.190 RESID 91 (Y): HA 4.660 4.660 4.782 -0.122 RESID 91 (Y): C 176.800 176.800 175.628 1.172 RESID 91 (Y): CA 56.700 56.700 57.282 -0.582 RESID 91 (Y): CB 40.240 40.240 39.726 0.514 RESID 91 (Y): H 8.640 8.640 8.992 -0.352 RESID 92 (F): N 121.200 121.200 121.821 -0.621 RESID 92 (F): HA 5.660 5.660 5.300 0.360 RESID 92 (F): CA 56.510 56.510 55.216 1.294 RESID 92 (F): CB 42.000 42.000 42.671 -0.671 RESID 92 (F): H 8.750 8.750 9.103 -0.353 RESID 93 (K): N 123.450 123.450 123.105 0.345 RESID 93 (K): HA 4.600 4.600 4.532 0.068 RESID 93 (K): C 174.200 174.200 175.552 -1.352 RESID 93 (K): CA 55.180 55.180 55.883 -0.703 RESID 93 (K): CB 31.680 31.680 31.718 -0.038 RESID 93 (K): H 8.560 8.560 8.843 -0.283 RESID 94 (N): N 118.800 118.800 122.927 -4.127 RESID 94 (N): HA 4.440 4.440 4.822 -0.382 RESID 94 (N): CA 51.210 51.210 52.404 -1.194 RESID 94 (N): CB 39.800 39.800 41.347 -1.547 RESID 94 (N): H 7.820 7.820 8.138 -0.318 RESID 95 (K): HA 4.330 4.330 4.375 -0.045 RESID 95 (K): C 175.800 175.800 175.256 0.544 RESID 95 (K): CA 56.210 56.210 56.258 -0.048 RESID 95 (K): CB 33.010 33.010 33.126 -0.116 RESID 96 (E): N 118.330 118.330 120.857 -2.527 RESID 96 (E): HA 4.510 4.510 4.357 0.153 RESID 96 (E): C 173.200 173.200 176.027 -2.827 RESID 96 (E): CA 54.100 54.100 54.722 -0.622 RESID 96 (E): CB 31.470 31.470 30.247 1.223 RESID 96 (E): H 7.120 7.120 7.742 -0.622 RESID 97 (E): N 115.630 115.630 120.513 -4.883 RESID 97 (E): HA 4.430 4.430 4.111 0.319 RESID 97 (E): CA 54.860 54.860 56.965 -2.105 RESID 97 (E): CB 29.270 29.270 28.740 0.530 RESID 97 (E): H 8.060 8.060 8.365 -0.305 RESID 98 (P): HA 5.000 5.000 4.243 0.757 RESID 98 (P): C 175.900 175.900 176.785 -0.885 RESID 98 (P): CA 62.160 62.160 64.199 -2.039 RESID 98 (P): CB 34.000 34.000 31.947 2.053 RESID 99 (R): N 122.800 122.800 120.497 2.303 RESID 99 (R): HA 4.630 4.630 4.480 0.150 RESID 99 (R): C 175.800 175.800 175.626 0.174 RESID 99 (R): CA 56.200 56.200 55.793 0.407 RESID 99 (R): CB 30.410 30.410 30.424 -0.014 RESID 99 (R): H 8.602 8.602 8.666 -0.064 RESID 100 (K): N 113.220 113.220 116.206 -2.986 RESID 100 (K): HA 4.940 4.940 4.920 0.020 RESID 100 (K): C 174.100 174.100 174.589 -0.489 RESID 100 (K): CA 53.391 53.391 54.107 -0.716 RESID 100 (K): CB 34.720 34.720 35.664 -0.944 RESID 100 (K): H 7.650 7.650 7.325 0.325 RESID 101 (V): N 116.230 116.230 117.035 -0.805 RESID 101 (V): HA 4.270 4.270 4.421 -0.151 RESID 101 (V): C 171.600 171.600 173.299 -1.699 RESID 101 (V): CA 60.260 60.260 59.235 1.025 RESID 101 (V): CB 35.180 35.180 35.646 -0.466 RESID 101 (V): H 8.120 8.120 8.134 -0.014 RESID 102 (R): N 124.980 124.980 123.896 1.084 RESID 102 (R): HA 5.160 5.160 4.849 0.311 RESID 102 (R): C 174.340 174.340 174.896 -0.556 RESID 102 (R): CA 53.750 53.750 54.798 -1.048 RESID 102 (R): CB 33.350 33.350 32.053 1.297 RESID 102 (R): H 7.930 7.930 8.058 -0.128 RESID 103 (F): N 124.590 124.590 126.846 -2.256 RESID 103 (F): HA 4.792 4.792 4.786 0.006 RESID 103 (F): C 174.280 174.280 174.467 -0.187 RESID 103 (F): CA 55.480 55.480 54.931 0.549 RESID 103 (F): CB 42.250 42.250 40.597 1.653 RESID 103 (F): H 9.390 9.390 9.150 0.240 RESID 104 (D): N 124.700 124.700 126.341 -1.641 RESID 104 (D): HA 4.799 4.799 4.653 0.146 RESID 104 (D): C 174.500 174.500 174.840 -0.340 RESID 104 (D): CA 54.390 54.390 54.931 -0.541 RESID 104 (D): CB 40.230 40.230 40.676 -0.446 RESID 104 (D): H 9.010 9.010 9.030 -0.020 RESID 105 (Y): N 129.840 129.840 126.605 3.235 RESID 105 (Y): HA 4.070 4.070 4.684 -0.614 RESID 105 (Y): C 173.100 173.100 173.174 -0.074 RESID 105 (Y): CA 58.680 58.680 56.605 2.075 RESID 105 (Y): CB 41.850 41.850 42.313 -0.463 RESID 105 (Y): H 8.140 8.140 8.456 -0.316 RESID 106 (D): N 126.800 126.800 127.087 -0.287 RESID 106 (D): HA 4.220 4.220 4.355 -0.135 RESID 106 (D): C 172.900 172.900 174.121 -1.221 RESID 106 (D): CA 53.510 53.510 53.691 -0.180 RESID 106 (D): CB 39.500 39.500 41.760 -2.260 RESID 106 (D): H 7.730 7.730 8.197 -0.467 RESID 107 (L): N 132.150 132.150 127.986 4.164 RESID 107 (L): HA 2.840 2.840 3.499 -0.659 RESID 107 (L): C 172.100 172.100 174.558 -2.458 RESID 107 (L): CA 53.200 53.200 53.742 -0.542 RESID 107 (L): CB 39.240 39.240 41.121 -1.881 RESID 107 (L): H 7.770 7.770 7.675 0.095 RESID 108 (F): N 118.960 118.960 121.025 -2.065 RESID 108 (F): HA 4.690 4.690 4.931 -0.241 RESID 108 (F): C 174.300 174.300 173.600 0.700 RESID 108 (F): CA 54.690 54.690 55.235 -0.545 RESID 108 (F): CB 40.290 40.290 41.227 -0.937 RESID 108 (F): H 6.060 6.060 7.214 -1.154 RESID 109 (L): N 118.900 118.900 119.597 -0.697 RESID 109 (L): HA 4.400 4.400 4.750 -0.350 RESID 109 (L): CA 52.160 52.160 53.410 -1.250 RESID 109 (L): CB 43.080 43.080 45.313 -2.233 RESID 109 (L): H 8.388 8.388 8.233 0.155 RESID 111 (L): HA 4.440 4.440 4.482 -0.042 RESID 111 (L): C 177.300 177.300 176.854 0.446 RESID 111 (L): CA 54.220 54.220 55.050 -0.830 RESID 111 (L): CB 43.870 43.870 42.570 1.300 RESID 112 (E): N 120.660 120.660 125.399 -4.739 RESID 112 (E): HA 4.170 4.170 4.049 0.121 RESID 112 (E): CA 58.460 58.460 58.444 0.016 RESID 112 (E): CB 29.190 29.190 29.913 -0.723 RESID 112 (E): H 8.780 8.780 8.935 -0.155 RESID 113 (G): C 173.900 173.900 174.087 -0.187 RESID 113 (G): CA 44.950 44.950 44.879 0.071 RESID 114 (H): N 120.890 120.890 121.445 -0.555 RESID 114 (H): HA 4.906 4.906 5.013 -0.107 RESID 114 (H): CA 54.770 54.770 53.847 0.923 RESID 114 (H): CB 30.590 30.590 31.302 -0.712 RESID 114 (H): H 7.934 7.934 7.975 -0.041 RESID 115 (P): HA 4.800 4.800 5.131 -0.331 RESID 115 (P): CA 62.090 62.090 60.870 1.220 RESID 115 (P): CB 30.680 30.680 32.071 -1.391 RESID 116 (P): HA 4.210 4.210 4.542 -0.332 RESID 116 (P): C 176.600 176.600 175.625 0.975 RESID 116 (P): CB 32.300 32.300 31.938 0.362 RESID 117 (V): N 127.480 127.480 125.686 1.794 RESID 117 (V): HA 3.790 3.790 4.249 -0.459 RESID 117 (V): CA 62.700 62.700 61.944 0.756 RESID 117 (V): CB 33.200 33.200 32.931 0.269 RESID 117 (V): H 8.890 8.890 7.852 1.038 RESID 118 (N): HA 4.990 4.990 4.907 0.083 RESID 118 (N): C 172.700 172.700 173.858 -1.158 RESID 118 (N): CA 53.360 53.360 52.855 0.505 RESID 118 (N): CB 39.200 39.200 40.072 -0.872 RESID 119 (H): N 124.930 124.930 126.934 -2.004 RESID 119 (H): HA 4.820 4.820 5.079 -0.259 RESID 119 (H): C 173.500 173.500 172.824 0.676 RESID 119 (H): CA 56.970 56.970 55.632 1.338 RESID 119 (H): CB 34.270 34.270 33.653 0.617 RESID 119 (H): H 8.790 8.790 8.343 0.447 RESID 120 (L): N 128.280 128.280 124.937 3.343 RESID 120 (L): HA 4.950 4.950 4.772 0.178 RESID 120 (L): C 174.030 174.030 174.808 -0.778 RESID 120 (L): CA 54.000 54.000 53.753 0.247 RESID 120 (L): CB 46.600 46.600 45.972 0.628 RESID 120 (L): H 7.460 7.460 8.118 -0.658 RESID 121 (R): N 128.060 128.060 123.192 4.868 RESID 121 (R): HA 4.640 4.640 4.614 0.026 RESID 121 (R): C 173.400 173.400 173.806 -0.406 RESID 121 (R): CA 54.360 54.360 55.566 -1.206 RESID 121 (R): CB 34.260 34.260 34.291 -0.031 RESID 121 (R): H 9.860 9.860 8.608 1.252 RESID 122 (C): N 125.290 125.290 123.356 1.934 RESID 122 (C): HA 5.020 5.020 5.297 -0.277 RESID 122 (C): C 174.600 174.600 173.927 0.673 RESID 122 (C): CA 58.290 58.290 57.244 1.046 RESID 122 (C): CB 28.030 28.030 29.649 -1.619 RESID 122 (C): H 8.835 8.835 8.680 0.155 RESID 123 (E): N 125.920 125.920 124.384 1.536 RESID 123 (E): HA 4.680 4.680 4.527 0.153 RESID 123 (E): C 174.500 174.500 174.801 -0.301 RESID 123 (E): CA 54.420 54.420 54.567 -0.147 RESID 123 (E): CB 32.583 32.583 32.492 0.091 RESID 123 (E): H 8.970 8.970 8.958 0.012 RESID 124 (K): N 121.837 121.837 124.466 -2.629 RESID 124 (K): HA 4.960 4.960 4.561 0.399 RESID 124 (K): C 175.700 175.700 176.064 -0.364 RESID 124 (K): CA 55.357 55.357 55.446 -0.089 RESID 124 (K): CB 34.189 34.189 33.379 0.810 RESID 124 (K): H 8.652 8.652 8.428 0.224 RESID 125 (L): N 127.000 127.000 128.439 -1.439 RESID 125 (L): HA 4.650 4.650 4.477 0.173 RESID 125 (L): C 175.110 175.110 175.807 -0.697 RESID 125 (L): CA 53.854 53.854 54.773 -0.919 RESID 125 (L): CB 44.267 44.267 43.095 1.172 RESID 125 (L): H 9.175 9.175 9.198 -0.023 RESID 126 (T): N 117.779 117.779 116.286 1.493 RESID 126 (T): HA 4.650 4.650 4.704 -0.054 RESID 126 (T): C 173.200 173.200 173.385 -0.185 RESID 126 (T): CA 62.036 62.036 61.577 0.459 RESID 126 (T): CB 70.284 70.284 70.745 -0.461 RESID 126 (T): H 8.331 8.331 7.981 0.350 RESID 127 (F): N 126.576 126.576 126.177 0.399 RESID 127 (F): HA 4.590 4.590 4.762 -0.172 RESID 127 (F): C 174.860 174.860 174.486 0.374 RESID 127 (F): CA 56.864 56.864 55.529 1.335 RESID 127 (F): CB 39.000 39.000 40.490 -1.490 RESID 127 (F): H 9.051 9.051 9.122 -0.071 RESID 128 (N): N 123.040 123.040 122.298 0.742 RESID 128 (N): HA 4.620 4.620 4.783 -0.163 RESID 128 (N): CA 54.480 54.480 53.178 1.302 RESID 128 (N): CB 39.460 39.460 38.763 0.697 RESID 128 (N): H 8.880 8.880 8.902 -0.022 RESID 129 (N): HA 4.760 4.760 4.562 0.198 RESID 129 (N): CA 52.900 52.900 53.752 -0.852 RESID 129 (N): CB 38.730 38.730 37.232 1.498 RESID 130 (P): HA 4.790 4.790 4.653 0.137 RESID 130 (P): C 177.470 177.470 176.689 0.781 RESID 130 (P): CA 62.574 62.574 62.503 0.071 RESID 130 (P): CB 32.310 32.310 32.874 -0.564 RESID 131 (T): N 113.400 113.400 111.123 2.277 RESID 131 (T): HA 4.300 4.300 4.332 -0.032 RESID 131 (T): C 175.200 175.200 175.987 -0.787 RESID 131 (T): CA 62.200 62.200 61.507 0.693 RESID 131 (T): CB 70.600 70.600 69.462 1.138 RESID 131 (T): H 8.950 8.950 8.218 0.732 RESID 132 (E): N 122.199 122.199 124.765 -2.566 RESID 132 (E): HA 4.010 4.010 3.960 0.050 RESID 132 (E): C 178.700 178.700 177.931 0.769 RESID 132 (E): CA 60.294 60.294 59.837 0.457 RESID 132 (E): CB 29.161 29.161 29.666 -0.505 RESID 132 (E): H 8.932 8.932 9.120 -0.188 RESID 133 (D): N 116.324 116.324 118.250 -1.926 RESID 133 (D): HA 4.330 4.330 4.432 -0.102 RESID 133 (D): C 177.800 177.800 178.135 -0.335 RESID 133 (D): CA 57.360 57.360 56.633 0.727 RESID 133 (D): CB 41.823 41.823 39.850 1.972 RESID 133 (D): H 8.490 8.490 8.775 -0.285 RESID 134 (F): N 119.914 119.914 122.559 -2.645 RESID 134 (F): HA 4.610 4.610 4.215 0.395 RESID 134 (F): C 177.300 177.300 177.065 0.235 RESID 134 (F): CA 59.538 59.538 60.415 -0.877 RESID 134 (F): CB 39.200 39.200 39.452 -0.252 RESID 134 (F): H 7.787 7.787 7.823 -0.036 RESID 135 (R): N 119.794 119.794 120.349 -0.555 RESID 135 (R): HA 3.350 3.350 3.772 -0.422 RESID 135 (R): C 177.370 177.370 178.113 -0.743 RESID 135 (R): CA 60.376 60.376 60.026 0.349 RESID 135 (R): CB 30.396 30.396 30.046 0.350 RESID 135 (R): H 9.087 9.087 8.434 0.653 RESID 136 (R): N 114.554 114.554 118.738 -4.184 RESID 136 (R): HA 3.820 3.820 3.981 -0.161 RESID 136 (R): C 178.950 178.950 178.591 0.359 RESID 136 (R): CA 59.300 59.300 59.520 -0.220 RESID 136 (R): CB 30.217 30.217 30.009 0.208 RESID 136 (R): H 7.747 7.747 8.120 -0.373 RESID 137 (K): N 118.298 118.298 118.992 -0.694 RESID 137 (K): HA 3.900 3.900 4.017 -0.117 RESID 137 (K): C 177.980 177.980 178.843 -0.863 RESID 137 (K): CA 60.395 60.395 59.459 0.936 RESID 137 (K): CB 32.447 32.447 32.287 0.160 RESID 137 (K): H 7.154 7.154 7.424 -0.270 RESID 138 (L): N 117.159 117.159 118.901 -1.742 RESID 138 (L): HA 3.420 3.420 3.787 -0.367 RESID 138 (L): C 179.100 179.100 178.439 0.661 RESID 138 (L): CA 57.231 57.231 57.148 0.083 RESID 138 (L): CB 42.328 42.328 41.565 0.763 RESID 138 (L): H 7.709 7.709 7.842 -0.133 RESID 139 (L): N 115.158 115.158 116.322 -1.164 RESID 139 (L): HA 4.150 4.150 4.193 -0.043 RESID 139 (L): C 177.600 177.600 178.539 -0.939 RESID 139 (L): CA 55.529 55.529 56.410 -0.881 RESID 139 (L): CB 41.744 41.744 42.057 -0.313 RESID 139 (L): H 7.507 7.507 8.084 -0.577 RESID 140 (K): N 120.256 120.256 119.688 0.568 RESID 140 (K): HA 4.110 4.110 4.073 0.037 RESID 140 (K): C 175.800 175.800 177.344 -1.544 RESID 140 (K): CA 57.052 57.052 57.170 -0.118 RESID 140 (K): CB 32.646 32.646 32.764 -0.118 RESID 140 (K): H 7.304 7.304 7.605 -0.301 N HA C CA CB H RESID 5 (A): -1.172 -0.407 ----- 1.094 -1.042 -0.020 RESID 6 (S): ----- 0.095 ----- 0.160 1.245 ----- RESID 7 (S): ----- -0.314 ----- 0.423 0.216 ----- RESID 8 (C): ----- -0.134 0.295 0.364 -2.970 ----- RESID 9 (A): -1.287 -0.309 1.143 1.561 -0.741 -0.365 RESID 10 (V): -0.459 -0.045 -1.001 0.629 1.122 -0.480 RESID 11 (Q): 1.378 0.414 0.553 -0.051 0.698 0.163 RESID 12 (V): 0.068 0.216 -1.073 -0.738 1.534 0.277 RESID 13 (K): -5.399 0.013 -0.794 -0.046 2.033 -0.356 RESID 14 (L): -5.069 -0.305 -0.605 0.081 1.674 -0.311 RESID 15 (E): -2.456 -0.020 -0.936 0.840 -0.599 -0.041 RESID 16 (L): -2.846 -0.260 -1.140 0.298 2.905 0.519 RESID 17 (G): -1.831 ----- -1.100 2.139 ----- -1.410 RESID 18 (H): -5.759 0.420 -0.196 -0.076 1.562 -0.356 RESID 19 (R): -2.787 -0.063 1.462 -0.472 -0.122 0.738 RESID 20 (A): -2.915 0.064 0.708 0.815 0.914 -0.488 RESID 21 (Q): -0.084 -0.012 ----- 0.917 -0.018 0.254 RESID 22 (V): ----- -0.724 1.128 3.148 -2.534 ----- RESID 23 (R): 3.542 -0.468 ----- 1.141 1.079 -0.027 RESID 24 (K): ----- -0.096 0.644 0.700 -0.660 ----- RESID 25 (K): -3.160 0.084 ----- -0.459 1.426 0.063 RESID 26 (P): ----- 0.322 0.273 -0.553 0.226 ----- RESID 27 (T): -4.064 0.286 0.375 -0.060 1.625 -0.129 RESID 28 (V): 3.491 -0.025 0.960 0.427 -0.266 0.424 RESID 29 (E): -3.092 -0.076 -0.235 1.478 -0.079 0.124 RESID 30 (G): -1.712 ----- 1.036 -0.619 ----- 0.489 RESID 31 (F): 0.731 -0.141 -0.016 1.059 -4.854 0.207 RESID 32 (T): -2.913 -0.062 0.671 -0.387 0.730 -1.033 RESID 33 (H): 0.980 0.111 -0.105 0.180 2.421 0.355 RESID 34 (D): -0.843 -0.256 0.390 -0.306 -1.392 -0.212 RESID 35 (W): -1.300 0.103 1.517 0.033 1.740 0.282 RESID 36 (M): -2.741 -0.050 -1.075 1.040 -0.719 0.503 RESID 37 (V): 4.226 0.111 -2.279 -1.054 1.839 0.080 RESID 38 (F): 2.080 -0.060 -0.639 0.714 0.430 -0.365 RESID 39 (V): -1.034 -0.870 -0.159 1.618 0.171 -0.498 RESID 40 (R): 0.030 -0.105 -1.849 0.682 -0.877 1.076 RESID 41 (G): -0.425 ----- ----- 0.912 ----- 0.891 RESID 42 (P): ----- 0.085 1.430 -1.012 0.855 ----- RESID 43 (E): -0.433 -0.104 0.747 0.260 0.803 0.093 RESID 44 (H): 3.335 0.324 0.202 -0.042 -0.321 0.126 RESID 45 (S): -0.358 0.220 -0.529 -1.011 0.693 0.335 RESID 46 (N): 0.735 0.456 0.687 -0.983 -0.686 0.587 RESID 47 (I): -4.189 -0.199 -0.536 1.813 -0.568 -0.351 RESID 48 (Q): 3.165 0.008 -1.176 0.369 -0.730 0.972 RESID 49 (H): -2.533 0.155 -0.348 -0.359 1.152 -0.515 RESID 50 (F): -2.558 0.340 -0.764 -0.513 0.792 -0.047 RESID 51 (V): 6.193 -0.230 -1.155 0.185 0.607 -0.293 RESID 52 (E): 1.623 -0.433 -0.330 0.389 -0.124 0.268 RESID 53 (K): -8.567 0.088 -1.616 -0.458 -1.556 -0.341 RESID 54 (V): -0.199 0.006 -0.149 0.759 -1.040 0.276 RESID 55 (V): 5.406 -0.538 0.401 1.408 -1.718 0.750 RESID 56 (F): -1.149 -0.152 -0.956 0.472 0.342 0.297 RESID 57 (H): -1.212 -0.027 -0.303 -1.563 2.108 0.363 RESID 58 (L): -2.318 -0.203 -2.527 0.974 -1.501 0.391 RESID 59 (H): 0.514 ----- -1.516 3.101 -0.090 -2.830 RESID 60 (E): -3.912 -0.158 -1.830 -0.108 -0.401 -0.715 RESID 61 (S): 3.687 -0.194 ----- -0.103 -0.324 0.026 RESID 62 (F): 0.758 -0.206 ----- 1.369 -0.710 0.412 RESID 63 (P): ----- -0.028 0.091 -0.880 -0.230 ----- RESID 64 (R): -5.008 -0.091 ----- -0.481 0.462 0.364 RESID 65 (P): ----- -0.418 -0.936 1.349 -0.477 ----- RESID 66 (K): -1.238 0.185 -0.355 0.012 -0.705 -0.385 RESID 67 (R): -1.026 0.147 -0.668 -0.077 0.556 0.148 RESID 68 (V): 2.776 -0.617 0.929 1.492 0.843 0.782 RESID 69 (C): -1.486 0.202 ----- 0.586 1.194 0.356 RESID 70 (K): 1.048 -0.036 -2.271 -0.152 -0.148 0.428 RESID 71 (D): -4.580 0.428 ----- -1.845 1.976 -0.480 RESID 72 (P): ----- -0.914 ----- -2.400 -0.709 ----- RESID 73 (P): ----- 0.143 -1.653 -2.095 2.477 ----- RESID 74 (Y): 0.433 0.444 -2.524 -3.354 -1.437 0.672 RESID 75 (K): 1.569 0.091 -0.998 0.332 -1.301 -0.298 RESID 76 (V): -2.433 -0.387 -0.484 1.294 0.267 -0.391 RESID 77 (E): 0.106 -0.151 -0.334 -0.066 -0.214 -0.362 RESID 78 (E): 1.682 -0.132 1.450 0.194 3.754 -0.273 RESID 79 (S): -2.514 0.022 -2.022 1.647 0.811 -0.777 RESID 80 (G): -5.767 ----- 0.521 0.286 ----- -0.210 RESID 81 (Y): -0.701 0.427 0.056 -1.179 0.847 0.767 RESID 82 (A): 0.424 -0.002 ----- -0.685 1.931 0.105 RESID 83 (G): -1.806 ----- -1.263 -0.191 ----- -0.096 RESID 84 (F): -3.061 0.037 -1.081 0.035 -1.261 -0.861 RESID 85 (I): -3.828 0.293 ----- -1.360 -1.963 -0.160 RESID 86 (L): -20.996 -0.007 ----- 2.209 0.031 1.160 RESID 87 (P): ----- 0.515 -0.448 -0.060 0.351 ----- RESID 88 (I): -0.856 0.274 1.048 0.206 2.291 0.515 RESID 89 (E): -4.095 0.028 -1.564 -0.373 2.355 0.878 RESID 90 (V): -0.268 0.278 0.356 -0.307 -0.223 0.604 RESID 91 (Y): -2.190 -0.122 1.172 -0.582 0.514 -0.352 RESID 92 (F): -0.621 0.360 ----- 1.294 -0.671 -0.353 RESID 93 (K): 0.345 0.068 -1.352 -0.703 -0.038 -0.283 RESID 94 (N): -4.127 -0.382 ----- -1.194 -1.547 -0.318 RESID 95 (K): ----- -0.045 0.544 -0.048 -0.116 ----- RESID 96 (E): -2.527 0.153 -2.827 -0.622 1.223 -0.622 RESID 97 (E): -4.883 0.319 ----- -2.105 0.530 -0.305 RESID 98 (P): ----- 0.757 -0.885 -2.039 2.053 ----- RESID 99 (R): 2.303 0.150 0.174 0.407 -0.014 -0.064 RESID 100 (K): -2.986 0.020 -0.489 -0.716 -0.944 0.325 RESID 101 (V): -0.805 -0.151 -1.699 1.025 -0.466 -0.014 RESID 102 (R): 1.084 0.311 -0.556 -1.048 1.297 -0.128 RESID 103 (F): -2.256 0.006 -0.187 0.549 1.653 0.240 RESID 104 (D): -1.641 0.146 -0.340 -0.541 -0.446 -0.020 RESID 105 (Y): 3.235 -0.614 -0.074 2.075 -0.463 -0.316 RESID 106 (D): -0.287 -0.135 -1.221 -0.180 -2.260 -0.467 RESID 107 (L): 4.164 -0.659 -2.458 -0.542 -1.881 0.095 RESID 108 (F): -2.065 -0.241 0.700 -0.545 -0.937 -1.154 RESID 109 (L): -0.697 -0.350 ----- -1.250 -2.233 0.155 RESID 111 (L): ----- -0.042 0.446 -0.830 1.300 ----- RESID 112 (E): -4.739 0.121 ----- 0.016 -0.723 -0.155 RESID 113 (G): ----- ----- -0.187 0.071 ----- ----- RESID 114 (H): -0.555 -0.107 ----- 0.923 -0.712 -0.041 RESID 115 (P): ----- -0.331 ----- 1.220 -1.391 ----- RESID 116 (P): ----- -0.332 0.975 ----- 0.362 ----- RESID 117 (V): 1.794 -0.459 ----- 0.756 0.269 1.038 RESID 118 (N): ----- 0.083 -1.158 0.505 -0.872 ----- RESID 119 (H): -2.004 -0.259 0.676 1.338 0.617 0.447 RESID 120 (L): 3.343 0.178 -0.778 0.247 0.628 -0.658 RESID 121 (R): 4.868 0.026 -0.406 -1.206 -0.031 1.252 RESID 122 (C): 1.934 -0.277 0.673 1.046 -1.619 0.155 RESID 123 (E): 1.536 0.153 -0.301 -0.147 0.091 0.012 RESID 124 (K): -2.629 0.399 -0.364 -0.089 0.810 0.224 RESID 125 (L): -1.439 0.173 -0.697 -0.919 1.172 -0.023 RESID 126 (T): 1.493 -0.054 -0.185 0.459 -0.461 0.350 RESID 127 (F): 0.399 -0.172 0.374 1.335 -1.490 -0.071 RESID 128 (N): 0.742 -0.163 ----- 1.302 0.697 -0.022 RESID 129 (N): ----- 0.198 ----- -0.852 1.498 ----- RESID 130 (P): ----- 0.137 0.781 0.071 -0.564 ----- RESID 131 (T): 2.277 -0.032 -0.787 0.693 1.138 0.732 RESID 132 (E): -2.566 0.050 0.769 0.457 -0.505 -0.188 RESID 133 (D): -1.926 -0.102 -0.335 0.727 1.972 -0.285 RESID 134 (F): -2.645 0.395 0.235 -0.877 -0.252 -0.036 RESID 135 (R): -0.555 -0.422 -0.743 0.349 0.350 0.653 RESID 136 (R): -4.184 -0.161 0.359 -0.220 0.208 -0.373 RESID 137 (K): -0.694 -0.117 -0.863 0.936 0.160 -0.270 RESID 138 (L): -1.742 -0.367 0.661 0.083 0.763 -0.133 RESID 139 (L): -1.164 -0.043 -0.939 -0.881 -0.313 -0.577 RESID 140 (K): 0.568 0.037 -1.544 -0.118 -0.118 -0.301 DATA CS_STAT_INFO N RMS: 3.380 ppm Count: 114 Average Difference: 0.985 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 140 Average Difference: 0.045 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 110 Average Difference: 0.328 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 135 Average Difference: -0.128 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 130 Average Difference: -0.118 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 114 Average Difference: -0.007 +/- 0.559 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 174.552 1.248 RESID 4 (M): CA 55.350 55.350 54.958 0.392 RESID 4 (M): CB 32.880 32.880 32.223 0.657 RESID 5 (A): N 125.230 125.230 126.708 -1.478 RESID 5 (A): HA 4.350 4.350 4.426 -0.076 RESID 5 (A): CA 52.430 52.430 51.821 0.609 RESID 5 (A): CB 19.370 19.370 20.166 -0.796 RESID 5 (A): H 8.320 8.320 8.096 0.224 RESID 6 (S): HA 4.490 4.490 4.394 0.096 RESID 6 (S): CA 58.200 58.200 57.748 0.452 RESID 6 (S): CB 63.700 63.700 62.045 1.655 RESID 7 (S): HA 4.530 4.530 4.864 -0.334 RESID 7 (S): CA 58.200 58.200 58.318 -0.118 RESID 7 (S): CB 63.700 63.700 63.551 0.149 RESID 8 (C): HA 4.610 4.610 4.625 -0.015 RESID 8 (C): C 173.500 173.500 173.351 0.149 RESID 8 (C): CA 58.340 58.340 58.064 0.276 RESID 8 (C): CB 28.490 28.490 29.385 -0.895 RESID 9 (A): N 124.700 124.700 128.519 -3.819 RESID 9 (A): HA 4.790 4.790 5.165 -0.375 RESID 9 (A): C 177.400 177.400 176.544 0.856 RESID 9 (A): CA 52.070 52.070 50.864 1.206 RESID 9 (A): CB 20.629 20.629 20.330 0.299 RESID 9 (A): H 7.960 7.960 8.480 -0.520 RESID 10 (V): N 120.124 120.124 123.230 -3.106 RESID 10 (V): HA 4.290 4.290 4.246 0.044 RESID 10 (V): C 173.900 173.900 174.948 -1.048 RESID 10 (V): CA 61.550 61.550 61.160 0.390 RESID 10 (V): CB 34.900 34.900 33.316 1.583 RESID 10 (V): H 8.424 8.424 8.432 -0.008 RESID 11 (Q): N 125.818 125.818 124.399 1.419 RESID 11 (Q): HA 5.560 5.560 5.352 0.208 RESID 11 (Q): C 175.400 175.400 175.429 -0.029 RESID 11 (Q): CA 54.123 54.123 54.312 -0.189 RESID 11 (Q): CB 32.029 32.029 30.618 1.411 RESID 11 (Q): H 8.636 8.636 8.411 0.225 RESID 12 (V): N 119.106 119.106 118.432 0.674 RESID 12 (V): HA 4.630 4.630 4.344 0.286 RESID 12 (V): C 173.800 173.800 174.719 -0.919 RESID 12 (V): CA 59.800 59.800 59.496 0.304 RESID 12 (V): CB 35.711 35.711 33.669 2.042 RESID 12 (V): H 8.827 8.827 8.573 0.254 RESID 13 (K): N 121.700 121.700 120.208 1.492 RESID 13 (K): HA 5.200 5.200 5.359 -0.159 RESID 13 (K): C 175.030 175.030 175.366 -0.336 RESID 13 (K): CA 55.430 55.430 55.411 0.019 RESID 13 (K): CB 35.920 35.920 35.955 -0.035 RESID 13 (K): H 8.234 8.234 8.320 -0.086 RESID 14 (L): N 119.100 119.100 122.869 -3.769 RESID 14 (L): HA 4.950 4.950 5.269 -0.319 RESID 14 (L): C 175.110 175.110 175.328 -0.218 RESID 14 (L): CA 53.357 53.357 53.246 0.111 RESID 14 (L): CB 46.921 46.921 46.177 0.744 RESID 14 (L): H 8.840 8.840 9.096 -0.256 RESID 15 (E): N 120.978 120.978 123.527 -2.549 RESID 15 (E): HA 4.990 4.990 5.227 -0.237 RESID 15 (E): C 173.800 173.800 174.874 -1.074 RESID 15 (E): CA 55.428 55.428 54.412 1.016 RESID 15 (E): CB 31.826 31.826 32.283 -0.457 RESID 15 (E): H 9.181 9.181 9.224 -0.043 RESID 16 (L): N 124.438 124.438 127.735 -3.297 RESID 16 (L): HA 5.110 5.110 5.291 -0.181 RESID 16 (L): C 174.700 174.700 176.209 -1.509 RESID 16 (L): CA 53.076 53.076 52.853 0.223 RESID 16 (L): CB 44.892 44.892 41.084 3.808 RESID 16 (L): H 8.891 8.891 8.359 0.532 RESID 17 (G): N 108.067 108.067 111.178 -3.111 RESID 17 (G): C 170.350 170.350 171.723 -1.373 RESID 17 (G): CA 46.984 46.984 44.716 2.268 RESID 17 (G): H 7.227 7.227 8.777 -1.550 RESID 18 (H): N 111.200 111.200 116.783 -5.583 RESID 18 (H): HA 5.620 5.620 4.925 0.695 RESID 18 (H): C 172.400 172.400 172.512 -0.112 RESID 18 (H): CA 54.940 54.940 55.019 -0.079 RESID 18 (H): CB 34.160 34.160 32.473 1.687 RESID 18 (H): H 8.150 8.150 8.583 -0.433 RESID 19 (R): N 117.800 117.800 120.598 -2.798 RESID 19 (R): HA 5.100 5.100 5.325 -0.225 RESID 19 (R): C 175.800 175.800 174.406 1.394 RESID 19 (R): CA 53.500 53.500 53.975 -0.475 RESID 19 (R): CB 34.650 34.650 34.342 0.308 RESID 19 (R): H 9.010 9.010 8.655 0.355 RESID 20 (A): N 120.390 120.390 125.163 -4.773 RESID 20 (A): HA 5.540 5.540 5.326 0.214 RESID 20 (A): C 175.800 175.800 175.498 0.302 RESID 20 (A): CA 51.590 51.590 50.778 0.812 RESID 20 (A): CB 23.750 23.750 22.394 1.356 RESID 20 (A): H 8.070 8.070 8.661 -0.591 RESID 21 (Q): N 121.790 121.790 123.255 -1.465 RESID 21 (Q): HA 5.230 5.230 5.258 -0.028 RESID 21 (Q): CA 54.330 54.330 54.072 0.258 RESID 21 (Q): CB 32.900 32.900 32.633 0.267 RESID 21 (Q): H 9.240 9.240 8.981 0.259 RESID 22 (V): HA 3.630 3.630 4.252 -0.622 RESID 22 (V): C 176.500 176.500 175.614 0.886 RESID 22 (V): CA 63.030 63.030 60.082 2.948 RESID 22 (V): CB 31.600 31.600 33.934 -2.334 RESID 23 (R): N 127.840 127.840 125.384 2.456 RESID 23 (R): HA 4.130 4.130 4.654 -0.524 RESID 23 (R): CA 56.200 56.200 54.919 1.281 RESID 23 (R): CB 32.150 32.150 31.240 0.910 RESID 23 (R): H 8.720 8.720 8.666 0.054 RESID 24 (K): HA 4.040 4.040 4.192 -0.152 RESID 24 (K): C 176.960 176.960 177.241 -0.281 RESID 24 (K): CA 58.800 58.800 57.765 1.035 RESID 24 (K): CB 32.060 32.060 32.713 -0.653 RESID 25 (K): N 115.870 115.870 120.512 -4.642 RESID 25 (K): HA 4.830 4.830 4.695 0.135 RESID 25 (K): CA 52.960 52.960 53.247 -0.287 RESID 25 (K): CB 35.080 35.080 33.563 1.517 RESID 25 (K): H 7.720 7.720 7.677 0.043 RESID 26 (P): HA 4.830 4.830 4.506 0.324 RESID 26 (P): C 177.400 177.400 176.890 0.510 RESID 26 (P): CA 62.650 62.650 63.197 -0.547 RESID 26 (P): CB 32.390 32.390 32.212 0.177 RESID 27 (T): N 111.270 111.270 114.711 -3.441 RESID 27 (T): HA 4.530 4.530 4.252 0.278 RESID 27 (T): C 177.300 177.300 176.970 0.330 RESID 27 (T): CA 61.300 61.300 61.450 -0.150 RESID 27 (T): CB 71.460 71.460 69.989 1.471 RESID 27 (T): H 8.380 8.380 8.281 0.099 RESID 28 (V): N 121.170 121.170 119.039 2.131 RESID 28 (V): HA 3.883 3.883 3.996 -0.113 RESID 28 (V): C 177.030 177.030 175.875 1.155 RESID 28 (V): CA 65.200 65.200 64.699 0.501 RESID 28 (V): CB 31.400 31.400 31.640 -0.240 RESID 28 (V): H 8.910 8.910 8.521 0.389 RESID 29 (E): N 116.800 116.800 120.819 -4.019 RESID 29 (E): HA 3.920 3.920 4.069 -0.149 RESID 29 (E): C 176.200 176.200 176.490 -0.290 RESID 29 (E): CA 57.250 57.250 55.515 1.735 RESID 29 (E): CB 28.170 28.170 28.404 -0.234 RESID 29 (E): H 7.990 7.990 7.949 0.041 RESID 30 (G): N 105.500 105.500 107.017 -1.517 RESID 30 (G): C 174.900 174.900 173.835 1.065 RESID 30 (G): CA 44.460 44.460 45.404 -0.944 RESID 30 (G): H 7.950 7.950 7.797 0.153 RESID 31 (F): N 119.300 119.300 118.843 0.457 RESID 31 (F): HA 4.760 4.760 4.857 -0.097 RESID 31 (F): C 176.400 176.400 176.349 0.051 RESID 31 (F): CA 55.900 55.900 54.423 1.477 RESID 31 (F): CB 35.500 35.500 39.474 -3.974 RESID 31 (F): H 7.520 7.520 7.475 0.045 RESID 32 (T): N 112.300 112.300 116.406 -4.106 RESID 32 (T): HA 4.330 4.330 4.305 0.025 RESID 32 (T): C 175.200 175.200 173.991 1.209 RESID 32 (T): CA 62.780 62.780 63.175 -0.395 RESID 32 (T): CB 70.350 70.350 69.352 0.998 RESID 32 (T): H 7.770 7.770 8.892 -1.122 RESID 33 (H): N 121.900 121.900 120.317 1.583 RESID 33 (H): HA 5.500 5.500 5.366 0.134 RESID 33 (H): C 173.880 173.880 173.492 0.388 RESID 33 (H): CA 56.780 56.780 55.776 1.004 RESID 33 (H): CB 35.640 35.640 34.066 1.574 RESID 33 (H): H 9.110 9.110 8.616 0.494 RESID 34 (D): N 120.300 120.300 122.334 -2.034 RESID 34 (D): HA 5.400 5.400 5.479 -0.079 RESID 34 (D): C 175.100 175.100 174.987 0.113 RESID 34 (D): CA 53.310 53.310 53.783 -0.473 RESID 34 (D): CB 43.000 43.000 43.757 -0.757 RESID 34 (D): H 8.810 8.810 8.900 -0.090 RESID 35 (W): N 119.800 119.800 122.435 -2.635 RESID 35 (W): HA 5.730 5.730 5.723 0.007 RESID 35 (W): C 174.900 174.900 173.475 1.425 RESID 35 (W): CA 54.900 54.900 54.459 0.441 RESID 35 (W): CB 34.670 34.670 33.112 1.558 RESID 35 (W): H 9.250 9.250 8.920 0.330 RESID 36 (M): N 120.980 120.980 122.406 -1.426 RESID 36 (M): HA 5.750 5.750 6.016 -0.266 RESID 36 (M): C 173.700 173.700 174.336 -0.636 RESID 36 (M): CA 54.830 54.830 53.045 1.785 RESID 36 (M): CB 35.220 35.220 36.659 -1.439 RESID 36 (M): H 9.080 9.080 9.238 -0.158 RESID 37 (V): N 126.220 126.220 120.451 5.769 RESID 37 (V): HA 5.310 5.310 5.122 0.188 RESID 37 (V): C 172.300 172.300 173.933 -1.633 RESID 37 (V): CA 58.540 58.540 59.312 -0.772 RESID 37 (V): CB 35.070 35.070 34.225 0.845 RESID 37 (V): H 9.080 9.080 8.813 0.267 RESID 38 (F): N 120.640 120.640 118.531 2.109 RESID 38 (F): HA 5.970 5.970 6.173 -0.203 RESID 38 (F): C 172.960 172.960 173.742 -0.782 RESID 38 (F): CA 56.130 56.130 55.249 0.881 RESID 38 (F): CB 43.000 43.000 42.654 0.346 RESID 38 (F): H 8.320 8.320 8.688 -0.368 RESID 39 (V): N 116.500 116.500 117.365 -0.865 RESID 39 (V): HA 5.010 5.010 5.854 -0.844 RESID 39 (V): C 174.700 174.700 174.868 -0.168 RESID 39 (V): CA 61.640 61.640 60.132 1.508 RESID 39 (V): CB 35.400 35.400 34.773 0.627 RESID 39 (V): H 8.580 8.580 8.936 -0.356 RESID 40 (R): N 124.100 124.100 125.080 -0.980 RESID 40 (R): HA 5.080 5.080 4.949 0.131 RESID 40 (R): C 173.800 173.800 175.401 -1.601 RESID 40 (R): CA 54.300 54.300 54.359 -0.059 RESID 40 (R): CB 33.580 33.580 34.703 -1.123 RESID 40 (R): H 9.880 9.880 8.890 0.990 RESID 41 (G): N 107.640 107.640 107.671 -0.031 RESID 41 (G): CA 43.970 43.970 42.859 1.111 RESID 41 (G): H 8.910 8.910 8.408 0.502 RESID 42 (P): HA 4.490 4.490 4.373 0.117 RESID 42 (P): C 177.300 177.300 176.316 0.984 RESID 42 (P): CA 62.440 62.440 63.218 -0.778 RESID 42 (P): CB 32.110 32.110 31.584 0.526 RESID 43 (E): N 121.050 121.050 122.205 -1.155 RESID 43 (E): HA 3.790 3.790 4.019 -0.229 RESID 43 (E): C 176.110 176.110 175.442 0.668 RESID 43 (E): CA 57.850 57.850 57.551 0.299 RESID 43 (E): CB 27.850 27.850 27.325 0.525 RESID 43 (E): H 9.060 9.060 8.957 0.103 RESID 44 (H): N 114.100 114.100 110.394 3.706 RESID 44 (H): HA 4.351 4.351 4.126 0.225 RESID 44 (H): C 175.170 175.170 174.355 0.815 RESID 44 (H): CA 57.650 57.650 57.308 0.342 RESID 44 (H): CB 28.370 28.370 28.363 0.007 RESID 44 (H): H 8.420 8.420 8.090 0.330 RESID 45 (S): N 115.540 115.540 116.519 -0.979 RESID 45 (S): HA 4.560 4.560 4.365 0.195 RESID 45 (S): C 173.700 173.700 174.092 -0.392 RESID 45 (S): CA 58.710 58.710 59.752 -1.042 RESID 45 (S): CB 64.500 64.500 63.904 0.597 RESID 45 (S): H 7.870 7.870 7.450 0.420 RESID 46 (N): N 123.900 123.900 123.515 0.385 RESID 46 (N): HA 5.120 5.120 4.604 0.516 RESID 46 (N): C 176.300 176.300 175.842 0.458 RESID 46 (N): CA 52.690 52.690 54.176 -1.486 RESID 46 (N): CB 38.730 38.730 39.066 -0.335 RESID 46 (N): H 9.480 9.480 8.878 0.602 RESID 47 (I): N 115.240 115.240 118.099 -2.859 RESID 47 (I): HA 3.940 3.940 3.976 -0.036 RESID 47 (I): C 176.000 176.000 177.124 -1.124 RESID 47 (I): CA 63.200 63.200 61.984 1.216 RESID 47 (I): CB 36.700 36.700 37.757 -1.057 RESID 47 (I): H 8.170 8.170 8.246 -0.076 RESID 48 (Q): N 123.200 123.200 120.776 2.424 RESID 48 (Q): HA 4.280 4.280 4.090 0.190 RESID 48 (Q): C 175.670 175.670 176.803 -1.133 RESID 48 (Q): CA 57.900 57.900 58.652 -0.752 RESID 48 (Q): CB 26.990 26.990 27.857 -0.867 RESID 48 (Q): H 8.850 8.850 8.499 0.351 RESID 49 (H): N 115.400 115.400 116.660 -1.260 RESID 49 (H): HA 4.570 4.570 4.359 0.211 RESID 49 (H): C 176.380 176.380 177.744 -1.364 RESID 49 (H): CA 58.750 58.750 59.558 -0.808 RESID 49 (H): CB 31.620 31.620 30.290 1.330 RESID 49 (H): H 7.400 7.400 7.863 -0.463 RESID 50 (F): N 109.800 109.800 115.674 -5.874 RESID 50 (F): HA 5.230 5.230 4.878 0.352 RESID 50 (F): C 173.800 173.800 174.625 -0.825 RESID 50 (F): CA 56.660 56.660 57.339 -0.679 RESID 50 (F): CB 41.000 41.000 39.587 1.413 RESID 50 (F): H 7.570 7.570 7.679 -0.109 RESID 51 (V): N 127.810 127.810 120.624 7.186 RESID 51 (V): HA 4.370 4.370 4.715 -0.345 RESID 51 (V): C 174.500 174.500 175.196 -0.696 RESID 51 (V): CA 63.000 63.000 62.719 0.281 RESID 51 (V): CB 33.280 33.280 32.910 0.370 RESID 51 (V): H 7.810 7.810 7.909 -0.099 RESID 52 (E): N 130.700 130.700 127.853 2.847 RESID 52 (E): HA 3.980 3.980 4.632 -0.652 RESID 52 (E): C 175.400 175.400 175.302 0.098 RESID 52 (E): CA 58.000 58.000 56.574 1.426 RESID 52 (E): CB 31.580 31.580 32.782 -1.202 RESID 52 (E): H 9.380 9.380 8.980 0.400 RESID 53 (K): N 109.200 109.200 119.110 -9.910 RESID 53 (K): HA 4.800 4.800 4.923 -0.123 RESID 53 (K): C 172.300 172.300 174.524 -2.224 RESID 53 (K): CA 54.840 54.840 54.988 -0.148 RESID 53 (K): CB 34.250 34.250 35.777 -1.527 RESID 53 (K): H 7.190 7.190 7.491 -0.301 RESID 54 (V): N 120.380 120.380 122.162 -1.782 RESID 54 (V): HA 4.770 4.770 4.921 -0.151 RESID 54 (V): C 173.600 173.600 173.849 -0.249 RESID 54 (V): CA 61.040 61.040 60.243 0.797 RESID 54 (V): CB 34.700 34.700 36.135 -1.435 RESID 54 (V): H 8.450 8.450 8.356 0.094 RESID 55 (V): N 126.920 126.920 121.920 5.000 RESID 55 (V): HA 4.700 4.700 5.306 -0.606 RESID 55 (V): C 173.800 173.800 173.506 0.294 RESID 55 (V): CA 60.870 60.870 59.488 1.382 RESID 55 (V): CB 34.100 34.100 35.845 -1.745 RESID 55 (V): H 9.260 9.260 8.595 0.665 RESID 56 (F): N 126.130 126.130 127.385 -1.255 RESID 56 (F): HA 4.722 4.722 4.874 -0.152 RESID 56 (F): C 174.000 174.000 174.860 -0.860 RESID 56 (F): CA 56.580 56.580 56.004 0.576 RESID 56 (F): CB 40.890 40.890 40.688 0.202 RESID 56 (F): H 9.290 9.290 9.256 0.034 RESID 57 (H): N 124.180 124.180 125.351 -1.171 RESID 57 (H): HA 4.800 4.800 4.965 -0.165 RESID 57 (H): C 174.700 174.700 175.044 -0.344 RESID 57 (H): CA 55.320 55.320 56.745 -1.425 RESID 57 (H): CB 30.100 30.100 28.273 1.827 RESID 57 (H): H 8.690 8.690 8.266 0.424 RESID 58 (L): N 122.050 122.050 124.122 -2.072 RESID 58 (L): HA 4.310 4.310 4.600 -0.290 RESID 58 (L): C 174.400 174.400 177.011 -2.611 RESID 58 (L): CA 55.410 55.410 54.176 1.234 RESID 58 (L): CB 41.160 41.160 42.964 -1.804 RESID 58 (L): H 9.050 9.050 8.841 0.209 RESID 59 (H): N 118.510 118.510 118.749 -0.239 RESID 59 (H): C 175.300 175.300 176.814 -1.514 RESID 59 (H): CA 59.110 59.110 55.959 3.151 RESID 59 (H): CB 30.930 30.930 31.132 -0.202 RESID 59 (H): H 5.160 5.160 7.860 -2.700 RESID 60 (E): N 122.190 122.190 124.164 -1.974 RESID 60 (E): HA 3.960 3.960 4.140 -0.180 RESID 60 (E): C 175.130 175.130 177.506 -2.376 RESID 60 (E): CA 59.010 59.010 58.793 0.217 RESID 60 (E): CB 28.820 28.820 29.095 -0.275 RESID 60 (E): H 7.960 7.960 8.609 -0.649 RESID 61 (S): N 116.940 116.940 112.697 4.243 RESID 61 (S): HA 4.200 4.200 4.425 -0.225 RESID 61 (S): CA 60.010 60.010 59.348 0.662 RESID 61 (S): CB 63.140 63.140 63.906 -0.766 RESID 61 (S): H 8.540 8.540 8.233 0.307 RESID 62 (F): N 123.700 123.700 122.120 1.580 RESID 62 (F): HA 4.590 4.590 4.704 -0.114 RESID 62 (F): CA 57.400 57.400 56.291 1.109 RESID 62 (F): CB 38.400 38.400 38.941 -0.541 RESID 62 (F): H 8.640 8.640 8.025 0.615 RESID 63 (P): HA 4.410 4.410 4.535 -0.125 RESID 63 (P): C 176.400 176.400 175.894 0.506 RESID 63 (P): CA 62.600 62.600 63.343 -0.743 RESID 63 (P): CB 31.860 31.860 32.141 -0.281 RESID 64 (R): N 116.840 116.840 119.591 -2.751 RESID 64 (R): HA 4.100 4.100 4.125 -0.025 RESID 64 (R): CA 55.610 55.610 56.077 -0.467 RESID 64 (R): CB 28.830 28.830 28.362 0.468 RESID 64 (R): H 8.890 8.890 8.707 0.183 RESID 65 (P): HA 3.990 3.990 4.401 -0.411 RESID 65 (P): C 175.800 175.800 176.780 -0.980 RESID 65 (P): CA 65.810 65.810 64.604 1.206 RESID 65 (P): CB 31.880 31.880 32.293 -0.413 RESID 66 (K): N 119.035 119.035 119.857 -0.822 RESID 66 (K): HA 4.610 4.610 4.555 0.055 RESID 66 (K): C 175.400 175.400 175.607 -0.207 RESID 66 (K): CA 55.453 55.453 55.324 0.129 RESID 66 (K): CB 31.730 31.730 33.066 -1.336 RESID 66 (K): H 7.630 7.630 7.973 -0.343 RESID 67 (R): N 127.394 127.394 128.093 -0.699 RESID 67 (R): HA 4.740 4.740 4.691 0.049 RESID 67 (R): C 174.500 174.500 175.170 -0.670 RESID 67 (R): CA 52.800 52.800 53.204 -0.404 RESID 67 (R): CB 29.714 29.714 30.006 -0.292 RESID 67 (R): H 8.855 8.855 8.688 0.167 RESID 68 (V): N 124.388 124.388 120.904 3.484 RESID 68 (V): HA 4.580 4.580 5.443 -0.863 RESID 68 (V): C 176.850 176.850 175.990 0.860 RESID 68 (V): CA 62.073 62.073 60.489 1.584 RESID 68 (V): CB 33.604 33.604 33.401 0.203 RESID 68 (V): H 8.681 8.681 8.183 0.498 RESID 69 (C): N 127.080 127.080 127.199 -0.119 RESID 69 (C): HA 5.070 5.070 4.870 0.200 RESID 69 (C): CA 58.346 58.346 57.482 0.864 RESID 69 (C): CB 30.170 30.170 29.463 0.707 RESID 69 (C): H 9.455 9.455 9.077 0.378 RESID 70 (K): N 125.480 125.480 123.964 1.516 RESID 70 (K): HA 4.490 4.490 4.571 -0.081 RESID 70 (K): C 174.300 174.300 176.359 -2.059 RESID 70 (K): CA 57.360 57.360 57.716 -0.356 RESID 70 (K): CB 33.170 33.170 33.512 -0.342 RESID 70 (K): H 9.050 9.050 8.687 0.363 RESID 71 (D): N 116.940 116.940 121.761 -4.821 RESID 71 (D): HA 5.100 5.100 4.883 0.217 RESID 71 (D): CA 51.080 51.080 53.366 -2.286 RESID 71 (D): CB 43.380 43.380 40.702 2.679 RESID 71 (D): H 7.620 7.620 8.090 -0.470 RESID 72 (P): HA 3.260 3.260 4.186 -0.926 RESID 72 (P): CA 60.650 60.650 62.897 -2.247 RESID 72 (P): CB 30.040 30.040 30.949 -0.909 RESID 73 (P): HA 4.100 4.100 3.948 0.152 RESID 73 (P): C 174.700 174.700 176.361 -1.661 RESID 73 (P): CA 61.690 61.690 63.862 -2.172 RESID 73 (P): CB 34.040 34.040 31.492 2.548 RESID 74 (Y): N 125.400 125.400 124.973 0.427 RESID 74 (Y): HA 4.850 4.850 4.407 0.443 RESID 74 (Y): C 172.900 172.900 175.258 -2.358 RESID 74 (Y): CA 55.670 55.670 58.922 -3.252 RESID 74 (Y): CB 35.400 35.400 36.622 -1.222 RESID 74 (Y): H 8.960 8.960 8.253 0.707 RESID 75 (K): N 121.400 121.400 119.878 1.522 RESID 75 (K): HA 5.590 5.590 5.614 -0.024 RESID 75 (K): C 173.800 173.800 175.172 -1.372 RESID 75 (K): CA 54.650 54.650 53.916 0.734 RESID 75 (K): CB 35.890 35.890 37.022 -1.132 RESID 75 (K): H 7.670 7.670 7.929 -0.259 RESID 76 (V): N 119.800 119.800 122.730 -2.930 RESID 76 (V): HA 3.890 3.890 4.282 -0.392 RESID 76 (V): C 173.900 173.900 174.415 -0.515 RESID 76 (V): CA 61.730 61.730 60.369 1.361 RESID 76 (V): CB 35.540 35.540 35.128 0.412 RESID 76 (V): H 8.180 8.180 8.633 -0.453 RESID 77 (E): N 126.190 126.190 125.706 0.484 RESID 77 (E): HA 4.950 4.950 5.080 -0.130 RESID 77 (E): C 174.700 174.700 175.116 -0.416 RESID 77 (E): CA 54.940 54.940 54.844 0.096 RESID 77 (E): CB 31.550 31.550 31.591 -0.041 RESID 77 (E): H 8.270 8.270 8.669 -0.399 RESID 78 (E): N 126.180 126.180 123.708 2.472 RESID 78 (E): HA 4.450 4.450 4.650 -0.200 RESID 78 (E): C 175.400 175.400 173.479 1.921 RESID 78 (E): CA 54.000 54.000 54.172 -0.173 RESID 78 (E): CB 37.100 37.100 34.209 2.890 RESID 78 (E): H 7.870 7.870 7.973 -0.103 RESID 79 (S): N 112.109 112.109 115.230 -3.121 RESID 79 (S): HA 5.560 5.560 5.525 0.035 RESID 79 (S): C 172.490 172.490 173.630 -1.140 RESID 79 (S): CA 57.754 57.754 56.339 1.415 RESID 79 (S): CB 65.861 65.861 65.583 0.278 RESID 79 (S): H 7.714 7.714 8.573 -0.859 RESID 80 (G): N 106.048 106.048 110.619 -4.571 RESID 80 (G): C 172.630 172.630 172.015 0.615 RESID 80 (G): CA 45.700 45.700 45.354 0.346 RESID 80 (G): H 8.828 8.828 8.803 0.025 RESID 81 (Y): N 115.280 115.280 116.132 -0.852 RESID 81 (Y): HA 5.680 5.680 5.348 0.332 RESID 81 (Y): C 174.100 174.100 174.273 -0.173 RESID 81 (Y): CA 55.500 55.500 57.154 -1.654 RESID 81 (Y): CB 41.000 41.000 40.684 0.316 RESID 81 (Y): H 8.770 8.770 7.953 0.817 RESID 82 (A): N 122.350 122.350 122.248 0.102 RESID 82 (A): HA 4.440 4.440 4.505 -0.065 RESID 82 (A): CA 51.040 51.040 51.284 -0.244 RESID 82 (A): CB 22.400 22.400 21.120 1.280 RESID 82 (A): H 7.160 7.160 7.036 0.124 RESID 83 (G): N 107.100 107.100 108.142 -1.042 RESID 83 (G): C 172.500 172.500 173.473 -0.973 RESID 83 (G): CA 44.610 44.610 44.450 0.160 RESID 83 (G): H 8.220 8.220 8.259 -0.039 RESID 84 (F): N 111.660 111.660 115.873 -4.213 RESID 84 (F): HA 4.690 4.690 4.592 0.098 RESID 84 (F): C 172.460 172.460 173.125 -0.665 RESID 84 (F): CA 56.500 56.500 55.698 0.802 RESID 84 (F): CB 38.580 38.580 39.869 -1.289 RESID 84 (F): H 7.700 7.700 8.027 -0.327 RESID 85 (I): N 117.810 117.810 121.324 -3.514 RESID 85 (I): HA 4.310 4.310 4.081 0.229 RESID 85 (I): CA 59.340 59.340 60.747 -1.407 RESID 85 (I): CB 35.260 35.260 36.489 -1.229 RESID 85 (I): H 8.340 8.340 8.301 0.039 RESID 86 (L): N 108.130 108.130 129.248 -21.118 RESID 86 (L): HA 4.980 4.980 4.987 -0.007 RESID 86 (L): CA 53.200 53.200 50.929 2.271 RESID 86 (L): CB 45.300 45.300 45.011 0.289 RESID 86 (L): H 9.900 9.900 8.736 1.164 RESID 87 (P): HA 5.100 5.100 4.923 0.177 RESID 87 (P): C 175.340 175.340 175.985 -0.645 RESID 87 (P): CA 63.110 63.110 62.496 0.614 RESID 87 (P): CB 31.560 31.560 31.818 -0.258 RESID 88 (I): N 126.000 126.000 126.368 -0.368 RESID 88 (I): HA 4.790 4.790 4.604 0.186 RESID 88 (I): C 176.100 176.100 174.994 1.106 RESID 88 (I): CA 60.560 60.560 60.160 0.400 RESID 88 (I): CB 42.000 42.000 39.988 2.012 RESID 88 (I): H 9.380 9.380 9.046 0.334 RESID 89 (E): N 123.900 123.900 127.027 -3.127 RESID 89 (E): HA 5.200 5.200 5.174 0.026 RESID 89 (E): C 173.800 173.800 175.488 -1.688 RESID 89 (E): CA 53.970 53.970 54.329 -0.359 RESID 89 (E): CB 34.380 34.380 31.953 2.427 RESID 89 (E): H 9.320 9.320 8.677 0.643 RESID 90 (V): N 123.980 123.980 124.715 -0.735 RESID 90 (V): HA 4.160 4.160 3.885 0.275 RESID 90 (V): C 174.800 174.800 174.568 0.232 RESID 90 (V): CA 61.390 61.390 61.880 -0.490 RESID 90 (V): CB 32.490 32.490 32.754 -0.264 RESID 90 (V): H 8.630 8.630 7.930 0.700 RESID 91 (Y): N 124.230 124.230 126.369 -2.139 RESID 91 (Y): HA 4.660 4.660 4.873 -0.213 RESID 91 (Y): C 176.800 176.800 175.439 1.361 RESID 91 (Y): CA 56.700 56.700 57.307 -0.607 RESID 91 (Y): CB 40.240 40.240 39.591 0.649 RESID 91 (Y): H 8.640 8.640 9.102 -0.462 RESID 92 (F): N 121.200 121.200 120.482 0.718 RESID 92 (F): HA 5.660 5.660 5.552 0.108 RESID 92 (F): CA 56.510 56.510 54.988 1.522 RESID 92 (F): CB 42.000 42.000 42.728 -0.728 RESID 92 (F): H 8.750 8.750 8.893 -0.143 RESID 93 (K): N 123.450 123.450 122.709 0.741 RESID 93 (K): HA 4.600 4.600 4.748 -0.148 RESID 93 (K): C 174.200 174.200 175.181 -0.981 RESID 93 (K): CA 55.180 55.180 55.420 -0.240 RESID 93 (K): CB 31.680 31.680 31.609 0.071 RESID 93 (K): H 8.560 8.560 8.724 -0.164 RESID 94 (N): N 118.800 118.800 120.350 -1.550 RESID 94 (N): HA 4.440 4.440 4.904 -0.464 RESID 94 (N): CA 51.210 51.210 52.156 -0.946 RESID 94 (N): CB 39.800 39.800 40.496 -0.696 RESID 94 (N): H 7.820 7.820 8.268 -0.448 RESID 95 (K): HA 4.330 4.330 4.343 -0.013 RESID 95 (K): C 175.800 175.800 175.155 0.645 RESID 95 (K): CA 56.210 56.210 56.597 -0.387 RESID 95 (K): CB 33.010 33.010 32.269 0.741 RESID 96 (E): N 118.330 118.330 121.583 -3.253 RESID 96 (E): HA 4.510 4.510 4.357 0.153 RESID 96 (E): C 173.200 173.200 176.090 -2.890 RESID 96 (E): CA 54.100 54.100 54.461 -0.361 RESID 96 (E): CB 31.470 31.470 29.873 1.597 RESID 96 (E): H 7.120 7.120 7.532 -0.412 RESID 97 (E): N 115.630 115.630 119.908 -4.278 RESID 97 (E): HA 4.430 4.430 4.145 0.285 RESID 97 (E): CA 54.860 54.860 56.227 -1.367 RESID 97 (E): CB 29.270 29.270 28.346 0.924 RESID 97 (E): H 8.060 8.060 8.321 -0.261 RESID 98 (P): HA 5.000 5.000 4.196 0.804 RESID 98 (P): C 175.900 175.900 176.703 -0.803 RESID 98 (P): CA 62.160 62.160 64.210 -2.050 RESID 98 (P): CB 34.000 34.000 31.724 2.276 RESID 99 (R): N 122.800 122.800 120.483 2.317 RESID 99 (R): HA 4.630 4.630 4.341 0.289 RESID 99 (R): C 175.800 175.800 175.589 0.211 RESID 99 (R): CA 56.200 56.200 55.984 0.216 RESID 99 (R): CB 30.410 30.410 30.172 0.238 RESID 99 (R): H 8.602 8.602 8.618 -0.016 RESID 100 (K): N 113.220 113.220 115.851 -2.631 RESID 100 (K): HA 4.940 4.940 4.921 0.019 RESID 100 (K): C 174.100 174.100 174.645 -0.545 RESID 100 (K): CA 53.391 53.391 53.861 -0.470 RESID 100 (K): CB 34.720 34.720 35.533 -0.813 RESID 100 (K): H 7.650 7.650 7.206 0.444 RESID 101 (V): N 116.230 116.230 118.034 -1.804 RESID 101 (V): HA 4.270 4.270 4.346 -0.076 RESID 101 (V): C 171.600 171.600 173.579 -1.979 RESID 101 (V): CA 60.260 60.260 59.116 1.144 RESID 101 (V): CB 35.180 35.180 35.212 -0.032 RESID 101 (V): H 8.120 8.120 8.302 -0.182 RESID 102 (R): N 124.980 124.980 124.070 0.910 RESID 102 (R): HA 5.160 5.160 4.819 0.341 RESID 102 (R): C 174.340 174.340 174.791 -0.451 RESID 102 (R): CA 53.750 53.750 54.700 -0.950 RESID 102 (R): CB 33.350 33.350 31.298 2.052 RESID 102 (R): H 7.930 7.930 8.072 -0.142 RESID 103 (F): N 124.590 124.590 126.330 -1.740 RESID 103 (F): HA 4.792 4.792 4.710 0.082 RESID 103 (F): C 174.280 174.280 174.673 -0.393 RESID 103 (F): CA 55.480 55.480 54.643 0.837 RESID 103 (F): CB 42.250 42.250 40.561 1.689 RESID 103 (F): H 9.390 9.390 9.128 0.262 RESID 104 (D): N 124.700 124.700 124.146 0.554 RESID 104 (D): HA 4.799 4.799 4.597 0.202 RESID 104 (D): C 174.500 174.500 174.475 0.025 RESID 104 (D): CA 54.390 54.390 53.863 0.527 RESID 104 (D): CB 40.230 40.230 40.899 -0.669 RESID 104 (D): H 9.010 9.010 8.972 0.038 RESID 105 (Y): N 129.840 129.840 123.984 5.856 RESID 105 (Y): HA 4.070 4.070 4.703 -0.633 RESID 105 (Y): C 173.100 173.100 172.994 0.106 RESID 105 (Y): CA 58.680 58.680 57.022 1.658 RESID 105 (Y): CB 41.850 41.850 42.706 -0.856 RESID 105 (Y): H 8.140 8.140 8.201 -0.061 RESID 106 (D): N 126.800 126.800 126.935 -0.135 RESID 106 (D): HA 4.220 4.220 4.374 -0.154 RESID 106 (D): C 172.900 172.900 174.615 -1.715 RESID 106 (D): CA 53.510 53.510 53.520 -0.010 RESID 106 (D): CB 39.500 39.500 41.173 -1.673 RESID 106 (D): H 7.730 7.730 8.217 -0.487 RESID 107 (L): N 132.150 132.150 128.710 3.440 RESID 107 (L): HA 2.840 2.840 3.681 -0.841 RESID 107 (L): C 172.100 172.100 174.851 -2.751 RESID 107 (L): CA 53.200 53.200 53.718 -0.518 RESID 107 (L): CB 39.240 39.240 40.803 -1.563 RESID 107 (L): H 7.770 7.770 7.730 0.040 RESID 108 (F): N 118.960 118.960 121.838 -2.878 RESID 108 (F): HA 4.690 4.690 4.857 -0.167 RESID 108 (F): C 174.300 174.300 173.703 0.597 RESID 108 (F): CA 54.690 54.690 55.229 -0.539 RESID 108 (F): CB 40.290 40.290 40.630 -0.340 RESID 108 (F): H 6.060 6.060 7.573 -1.513 RESID 109 (L): N 118.900 118.900 120.716 -1.816 RESID 109 (L): HA 4.400 4.400 4.641 -0.241 RESID 109 (L): CA 52.160 52.160 53.246 -1.086 RESID 109 (L): CB 43.080 43.080 45.435 -2.355 RESID 109 (L): H 8.388 8.388 8.167 0.221 RESID 111 (L): HA 4.440 4.440 4.375 0.065 RESID 111 (L): C 177.300 177.300 177.501 -0.201 RESID 111 (L): CA 54.220 54.220 54.898 -0.678 RESID 111 (L): CB 43.870 43.870 42.869 1.001 RESID 112 (E): N 120.660 120.660 121.056 -0.396 RESID 112 (E): HA 4.170 4.170 4.141 0.029 RESID 112 (E): CA 58.460 58.460 57.903 0.557 RESID 112 (E): CB 29.190 29.190 29.665 -0.475 RESID 112 (E): H 8.780 8.780 8.699 0.081 RESID 113 (G): C 173.900 173.900 174.085 -0.185 RESID 113 (G): CA 44.950 44.950 45.355 -0.405 RESID 114 (H): N 120.890 120.890 120.433 0.457 RESID 114 (H): HA 4.906 4.906 5.066 -0.160 RESID 114 (H): CA 54.770 54.770 53.539 1.231 RESID 114 (H): CB 30.590 30.590 32.363 -1.773 RESID 114 (H): H 7.934 7.934 7.898 0.036 RESID 115 (P): HA 4.800 4.800 4.294 0.506 RESID 115 (P): CA 62.090 62.090 62.039 0.051 RESID 115 (P): CB 30.680 30.680 30.478 0.202 RESID 116 (P): HA 4.210 4.210 3.445 0.765 RESID 116 (P): C 176.600 176.600 176.222 0.378 RESID 116 (P): CB 32.300 32.300 32.191 0.109 RESID 117 (V): N 127.480 127.480 119.106 8.374 RESID 117 (V): HA 3.790 3.790 4.234 -0.444 RESID 117 (V): CA 62.700 62.700 60.923 1.776 RESID 117 (V): CB 33.200 33.200 34.720 -1.520 RESID 117 (V): H 8.890 8.890 8.175 0.716 RESID 118 (N): HA 4.990 4.990 5.128 -0.138 RESID 118 (N): C 172.700 172.700 173.822 -1.122 RESID 118 (N): CA 53.360 53.360 52.960 0.400 RESID 118 (N): CB 39.200 39.200 39.877 -0.676 RESID 119 (H): N 124.930 124.930 125.953 -1.023 RESID 119 (H): HA 4.820 4.820 5.105 -0.285 RESID 119 (H): C 173.500 173.500 173.154 0.346 RESID 119 (H): CA 56.970 56.970 55.180 1.790 RESID 119 (H): CB 34.270 34.270 33.249 1.020 RESID 119 (H): H 8.790 8.790 8.335 0.455 RESID 120 (L): N 128.280 128.280 125.161 3.119 RESID 120 (L): HA 4.950 4.950 4.613 0.337 RESID 120 (L): C 174.030 174.030 175.623 -1.593 RESID 120 (L): CA 54.000 54.000 53.620 0.380 RESID 120 (L): CB 46.600 46.600 44.768 1.832 RESID 120 (L): H 7.460 7.460 8.385 -0.925 RESID 121 (R): N 128.060 128.060 123.886 4.174 RESID 121 (R): HA 4.640 4.640 4.635 0.005 RESID 121 (R): C 173.400 173.400 174.141 -0.741 RESID 121 (R): CA 54.360 54.360 54.931 -0.570 RESID 121 (R): CB 34.260 34.260 34.268 -0.008 RESID 121 (R): H 9.860 9.860 8.613 1.247 RESID 122 (C): N 125.290 125.290 123.856 1.434 RESID 122 (C): HA 5.020 5.020 5.290 -0.270 RESID 122 (C): C 174.600 174.600 173.936 0.664 RESID 122 (C): CA 58.290 58.290 57.210 1.080 RESID 122 (C): CB 28.030 28.030 29.570 -1.540 RESID 122 (C): H 8.835 8.835 8.657 0.178 RESID 123 (E): N 125.920 125.920 124.653 1.267 RESID 123 (E): HA 4.680 4.680 4.488 0.192 RESID 123 (E): C 174.500 174.500 174.983 -0.483 RESID 123 (E): CA 54.420 54.420 54.630 -0.211 RESID 123 (E): CB 32.583 32.583 32.258 0.325 RESID 123 (E): H 8.970 8.970 8.985 -0.015 RESID 124 (K): N 121.837 121.837 126.020 -4.183 RESID 124 (K): HA 4.960 4.960 4.808 0.152 RESID 124 (K): C 175.700 175.700 176.053 -0.353 RESID 124 (K): CA 55.357 55.357 55.521 -0.164 RESID 124 (K): CB 34.189 34.189 33.339 0.850 RESID 124 (K): H 8.652 8.652 8.546 0.106 RESID 125 (L): N 127.000 127.000 129.834 -2.834 RESID 125 (L): HA 4.650 4.650 4.409 0.241 RESID 125 (L): C 175.110 175.110 175.399 -0.289 RESID 125 (L): CA 53.854 53.854 54.168 -0.314 RESID 125 (L): CB 44.267 44.267 42.501 1.766 RESID 125 (L): H 9.175 9.175 8.965 0.210 RESID 126 (T): N 117.779 117.779 121.023 -3.244 RESID 126 (T): HA 4.650 4.650 4.580 0.070 RESID 126 (T): C 173.200 173.200 173.589 -0.389 RESID 126 (T): CA 62.036 62.036 61.814 0.222 RESID 126 (T): CB 70.284 70.284 69.379 0.905 RESID 126 (T): H 8.331 8.331 8.388 -0.057 RESID 127 (F): N 126.576 126.576 127.278 -0.702 RESID 127 (F): HA 4.590 4.590 4.753 -0.163 RESID 127 (F): C 174.860 174.860 174.306 0.554 RESID 127 (F): CA 56.864 56.864 55.317 1.547 RESID 127 (F): CB 39.000 39.000 39.928 -0.928 RESID 127 (F): H 9.051 9.051 9.007 0.044 RESID 128 (N): N 123.040 123.040 122.052 0.988 RESID 128 (N): HA 4.620 4.620 4.592 0.028 RESID 128 (N): CA 54.480 54.480 53.513 0.967 RESID 128 (N): CB 39.460 39.460 38.662 0.798 RESID 128 (N): H 8.880 8.880 8.819 0.061 RESID 129 (N): HA 4.760 4.760 4.632 0.128 RESID 129 (N): CA 52.900 52.900 53.268 -0.368 RESID 129 (N): CB 38.730 38.730 38.542 0.188 RESID 130 (P): HA 4.790 4.790 4.597 0.193 RESID 130 (P): C 177.470 177.470 176.007 1.463 RESID 130 (P): CA 62.574 62.574 62.454 0.120 RESID 130 (P): CB 32.310 32.310 32.809 -0.499 RESID 131 (T): N 113.400 113.400 109.883 3.517 RESID 131 (T): HA 4.300 4.300 4.368 -0.068 RESID 131 (T): C 175.200 175.200 176.025 -0.825 RESID 131 (T): CA 62.200 62.200 61.119 1.081 RESID 131 (T): CB 70.600 70.600 70.019 0.581 RESID 131 (T): H 8.950 8.950 8.055 0.895 RESID 132 (E): N 122.199 122.199 124.030 -1.831 RESID 132 (E): HA 4.010 4.010 3.886 0.124 RESID 132 (E): C 178.700 178.700 177.950 0.750 RESID 132 (E): CA 60.294 60.294 60.700 -0.407 RESID 132 (E): CB 29.161 29.161 29.578 -0.417 RESID 132 (E): H 8.932 8.932 9.087 -0.155 RESID 133 (D): N 116.324 116.324 117.599 -1.275 RESID 133 (D): HA 4.330 4.330 4.413 -0.083 RESID 133 (D): C 177.800 177.800 178.360 -0.560 RESID 133 (D): CA 57.360 57.360 56.771 0.589 RESID 133 (D): CB 41.823 41.823 39.898 1.925 RESID 133 (D): H 8.490 8.490 8.774 -0.284 RESID 134 (F): N 119.914 119.914 122.369 -2.455 RESID 134 (F): HA 4.610 4.610 4.227 0.383 RESID 134 (F): C 177.300 177.300 177.123 0.177 RESID 134 (F): CA 59.538 59.538 59.881 -0.343 RESID 134 (F): CB 39.200 39.200 39.269 -0.069 RESID 134 (F): H 7.787 7.787 7.744 0.043 RESID 135 (R): N 119.794 119.794 120.530 -0.736 RESID 135 (R): HA 3.350 3.350 3.757 -0.407 RESID 135 (R): C 177.370 177.370 178.110 -0.740 RESID 135 (R): CA 60.376 60.376 60.064 0.312 RESID 135 (R): CB 30.396 30.396 30.032 0.364 RESID 135 (R): H 9.087 9.087 8.369 0.718 RESID 136 (R): N 114.554 114.554 118.547 -3.993 RESID 136 (R): HA 3.820 3.820 3.983 -0.163 RESID 136 (R): C 178.950 178.950 178.396 0.554 RESID 136 (R): CA 59.300 59.300 59.901 -0.601 RESID 136 (R): CB 30.217 30.217 30.036 0.181 RESID 136 (R): H 7.747 7.747 8.330 -0.583 RESID 137 (K): N 118.298 118.298 118.439 -0.141 RESID 137 (K): HA 3.900 3.900 4.026 -0.126 RESID 137 (K): C 177.980 177.980 178.717 -0.737 RESID 137 (K): CA 60.395 60.395 59.327 1.068 RESID 137 (K): CB 32.447 32.447 32.217 0.230 RESID 137 (K): H 7.154 7.154 7.238 -0.084 RESID 138 (L): N 117.159 117.159 119.136 -1.977 RESID 138 (L): HA 3.420 3.420 3.745 -0.325 RESID 138 (L): C 179.100 179.100 178.663 0.437 RESID 138 (L): CA 57.231 57.231 57.185 0.045 RESID 138 (L): CB 42.328 42.328 41.569 0.759 RESID 138 (L): H 7.709 7.709 7.835 -0.126 RESID 139 (L): N 115.158 115.158 116.590 -1.432 RESID 139 (L): HA 4.150 4.150 4.118 0.032 RESID 139 (L): C 177.600 177.600 178.612 -1.012 RESID 139 (L): CA 55.529 55.529 56.641 -1.111 RESID 139 (L): CB 41.744 41.744 41.951 -0.207 RESID 139 (L): H 7.507 7.507 8.215 -0.708 RESID 140 (K): N 120.256 120.256 119.385 0.871 RESID 140 (K): HA 4.110 4.110 4.029 0.081 RESID 140 (K): C 175.800 175.800 177.162 -1.362 RESID 140 (K): CA 57.052 57.052 57.371 -0.319 RESID 140 (K): CB 32.646 32.646 32.662 -0.016 RESID 140 (K): H 7.304 7.304 7.513 -0.209 N HA C CA CB H RESID 5 (A): -1.478 -0.076 ----- 0.609 -0.796 0.224 RESID 6 (S): ----- 0.096 ----- 0.452 1.655 ----- RESID 7 (S): ----- -0.334 ----- -0.118 0.149 ----- RESID 8 (C): ----- -0.015 0.149 0.276 -0.895 ----- RESID 9 (A): -3.819 -0.375 0.856 1.206 0.299 -0.520 RESID 10 (V): -3.106 0.044 -1.048 0.390 1.583 -0.008 RESID 11 (Q): 1.419 0.208 -0.029 -0.189 1.411 0.225 RESID 12 (V): 0.674 0.286 -0.919 0.304 2.042 0.254 RESID 13 (K): 1.492 -0.159 -0.336 0.019 -0.035 -0.086 RESID 14 (L): -3.769 -0.319 -0.218 0.111 0.744 -0.256 RESID 15 (E): -2.549 -0.237 -1.074 1.016 -0.457 -0.043 RESID 16 (L): -3.297 -0.181 -1.509 0.223 3.808 0.532 RESID 17 (G): -3.111 ----- -1.373 2.268 ----- -1.550 RESID 18 (H): -5.583 0.695 -0.112 -0.079 1.687 -0.433 RESID 19 (R): -2.798 -0.225 1.394 -0.475 0.308 0.355 RESID 20 (A): -4.773 0.214 0.302 0.812 1.356 -0.591 RESID 21 (Q): -1.465 -0.028 ----- 0.258 0.267 0.259 RESID 22 (V): ----- -0.622 0.886 2.948 -2.334 ----- RESID 23 (R): 2.456 -0.524 ----- 1.281 0.910 0.054 RESID 24 (K): ----- -0.152 -0.281 1.035 -0.653 ----- RESID 25 (K): -4.642 0.135 ----- -0.287 1.517 0.043 RESID 26 (P): ----- 0.324 0.510 -0.547 0.177 ----- RESID 27 (T): -3.441 0.278 0.330 -0.150 1.471 0.099 RESID 28 (V): 2.131 -0.113 1.155 0.501 -0.240 0.389 RESID 29 (E): -4.019 -0.149 -0.290 1.735 -0.234 0.041 RESID 30 (G): -1.517 ----- 1.065 -0.944 ----- 0.153 RESID 31 (F): 0.457 -0.097 0.051 1.477 -3.974 0.045 RESID 32 (T): -4.106 0.025 1.209 -0.395 0.998 -1.122 RESID 33 (H): 1.583 0.134 0.388 1.004 1.574 0.494 RESID 34 (D): -2.034 -0.079 0.113 -0.473 -0.757 -0.090 RESID 35 (W): -2.635 0.007 1.425 0.441 1.558 0.330 RESID 36 (M): -1.426 -0.266 -0.636 1.785 -1.439 -0.158 RESID 37 (V): 5.769 0.188 -1.633 -0.772 0.845 0.267 RESID 38 (F): 2.109 -0.203 -0.782 0.881 0.346 -0.368 RESID 39 (V): -0.865 -0.844 -0.168 1.508 0.627 -0.356 RESID 40 (R): -0.980 0.131 -1.601 -0.059 -1.123 0.990 RESID 41 (G): -0.031 ----- ----- 1.111 ----- 0.502 RESID 42 (P): ----- 0.117 0.984 -0.778 0.526 ----- RESID 43 (E): -1.155 -0.229 0.668 0.299 0.525 0.103 RESID 44 (H): 3.706 0.225 0.815 0.342 0.007 0.330 RESID 45 (S): -0.979 0.195 -0.392 -1.042 0.597 0.420 RESID 46 (N): 0.385 0.516 0.458 -1.486 -0.335 0.602 RESID 47 (I): -2.859 -0.036 -1.124 1.216 -1.057 -0.076 RESID 48 (Q): 2.424 0.190 -1.133 -0.752 -0.867 0.351 RESID 49 (H): -1.260 0.211 -1.364 -0.808 1.330 -0.463 RESID 50 (F): -5.874 0.352 -0.825 -0.679 1.413 -0.109 RESID 51 (V): 7.186 -0.345 -0.696 0.281 0.370 -0.099 RESID 52 (E): 2.847 -0.652 0.098 1.426 -1.202 0.400 RESID 53 (K): -9.910 -0.123 -2.224 -0.148 -1.527 -0.301 RESID 54 (V): -1.782 -0.151 -0.249 0.797 -1.435 0.094 RESID 55 (V): 5.000 -0.606 0.294 1.382 -1.745 0.665 RESID 56 (F): -1.255 -0.152 -0.860 0.576 0.202 0.034 RESID 57 (H): -1.171 -0.165 -0.344 -1.425 1.827 0.424 RESID 58 (L): -2.072 -0.290 -2.611 1.234 -1.804 0.209 RESID 59 (H): -0.239 ----- -1.514 3.151 -0.202 -2.700 RESID 60 (E): -1.974 -0.180 -2.376 0.217 -0.275 -0.649 RESID 61 (S): 4.243 -0.225 ----- 0.662 -0.766 0.307 RESID 62 (F): 1.580 -0.114 ----- 1.109 -0.541 0.615 RESID 63 (P): ----- -0.125 0.506 -0.743 -0.281 ----- RESID 64 (R): -2.751 -0.025 ----- -0.467 0.468 0.183 RESID 65 (P): ----- -0.411 -0.980 1.206 -0.413 ----- RESID 66 (K): -0.822 0.055 -0.207 0.129 -1.336 -0.343 RESID 67 (R): -0.699 0.049 -0.670 -0.404 -0.292 0.167 RESID 68 (V): 3.484 -0.863 0.860 1.584 0.203 0.498 RESID 69 (C): -0.119 0.200 ----- 0.864 0.707 0.378 RESID 70 (K): 1.516 -0.081 -2.059 -0.356 -0.342 0.363 RESID 71 (D): -4.821 0.217 ----- -2.286 2.679 -0.470 RESID 72 (P): ----- -0.926 ----- -2.247 -0.909 ----- RESID 73 (P): ----- 0.152 -1.661 -2.172 2.548 ----- RESID 74 (Y): 0.427 0.443 -2.358 -3.252 -1.222 0.707 RESID 75 (K): 1.522 -0.024 -1.372 0.734 -1.132 -0.259 RESID 76 (V): -2.930 -0.392 -0.515 1.361 0.412 -0.453 RESID 77 (E): 0.484 -0.130 -0.416 0.096 -0.041 -0.399 RESID 78 (E): 2.472 -0.200 1.921 -0.173 2.890 -0.103 RESID 79 (S): -3.121 0.035 -1.140 1.415 0.278 -0.859 RESID 80 (G): -4.571 ----- 0.615 0.346 ----- 0.025 RESID 81 (Y): -0.852 0.332 -0.173 -1.654 0.316 0.817 RESID 82 (A): 0.102 -0.065 ----- -0.244 1.280 0.124 RESID 83 (G): -1.042 ----- -0.973 0.160 ----- -0.039 RESID 84 (F): -4.213 0.098 -0.665 0.802 -1.289 -0.327 RESID 85 (I): -3.514 0.229 ----- -1.407 -1.229 0.039 RESID 86 (L): -21.118 -0.007 ----- 2.271 0.289 1.164 RESID 87 (P): ----- 0.177 -0.645 0.614 -0.258 ----- RESID 88 (I): -0.368 0.186 1.106 0.400 2.012 0.334 RESID 89 (E): -3.127 0.026 -1.688 -0.359 2.427 0.643 RESID 90 (V): -0.735 0.275 0.232 -0.490 -0.264 0.700 RESID 91 (Y): -2.139 -0.213 1.361 -0.607 0.649 -0.462 RESID 92 (F): 0.718 0.108 ----- 1.522 -0.728 -0.143 RESID 93 (K): 0.741 -0.148 -0.981 -0.240 0.071 -0.164 RESID 94 (N): -1.550 -0.464 ----- -0.946 -0.696 -0.448 RESID 95 (K): ----- -0.013 0.645 -0.387 0.741 ----- RESID 96 (E): -3.253 0.153 -2.890 -0.361 1.597 -0.412 RESID 97 (E): -4.278 0.285 ----- -1.367 0.924 -0.261 RESID 98 (P): ----- 0.804 -0.803 -2.050 2.276 ----- RESID 99 (R): 2.317 0.289 0.211 0.216 0.238 -0.016 RESID 100 (K): -2.631 0.019 -0.545 -0.470 -0.813 0.444 RESID 101 (V): -1.804 -0.076 -1.979 1.144 -0.032 -0.182 RESID 102 (R): 0.910 0.341 -0.451 -0.950 2.052 -0.142 RESID 103 (F): -1.740 0.082 -0.393 0.837 1.689 0.262 RESID 104 (D): 0.554 0.202 0.025 0.527 -0.669 0.038 RESID 105 (Y): 5.856 -0.633 0.106 1.658 -0.856 -0.061 RESID 106 (D): -0.135 -0.154 -1.715 -0.010 -1.673 -0.487 RESID 107 (L): 3.440 -0.841 -2.751 -0.518 -1.563 0.040 RESID 108 (F): -2.878 -0.167 0.597 -0.539 -0.340 -1.513 RESID 109 (L): -1.816 -0.241 ----- -1.086 -2.355 0.221 RESID 111 (L): ----- 0.065 -0.201 -0.678 1.001 ----- RESID 112 (E): -0.396 0.029 ----- 0.557 -0.475 0.081 RESID 113 (G): ----- ----- -0.185 -0.405 ----- ----- RESID 114 (H): 0.457 -0.160 ----- 1.231 -1.773 0.036 RESID 115 (P): ----- 0.506 ----- 0.051 0.202 ----- RESID 116 (P): ----- 0.765 0.378 ----- 0.109 ----- RESID 117 (V): 8.374 -0.444 ----- 1.776 -1.520 0.716 RESID 118 (N): ----- -0.138 -1.122 0.400 -0.676 ----- RESID 119 (H): -1.023 -0.285 0.346 1.790 1.020 0.455 RESID 120 (L): 3.119 0.337 -1.593 0.380 1.832 -0.925 RESID 121 (R): 4.174 0.005 -0.741 -0.570 -0.008 1.247 RESID 122 (C): 1.434 -0.270 0.664 1.080 -1.540 0.178 RESID 123 (E): 1.267 0.192 -0.483 -0.211 0.325 -0.015 RESID 124 (K): -4.183 0.152 -0.353 -0.164 0.850 0.106 RESID 125 (L): -2.834 0.241 -0.289 -0.314 1.766 0.210 RESID 126 (T): -3.244 0.070 -0.389 0.222 0.905 -0.057 RESID 127 (F): -0.702 -0.163 0.554 1.547 -0.928 0.044 RESID 128 (N): 0.988 0.028 ----- 0.967 0.798 0.061 RESID 129 (N): ----- 0.128 ----- -0.368 0.188 ----- RESID 130 (P): ----- 0.193 1.463 0.120 -0.499 ----- RESID 131 (T): 3.517 -0.068 -0.825 1.081 0.581 0.895 RESID 132 (E): -1.831 0.124 0.750 -0.407 -0.417 -0.155 RESID 133 (D): -1.275 -0.083 -0.560 0.589 1.925 -0.284 RESID 134 (F): -2.455 0.383 0.177 -0.343 -0.069 0.043 RESID 135 (R): -0.736 -0.407 -0.740 0.312 0.364 0.718 RESID 136 (R): -3.993 -0.163 0.554 -0.601 0.181 -0.583 RESID 137 (K): -0.141 -0.126 -0.737 1.068 0.230 -0.084 RESID 138 (L): -1.977 -0.325 0.437 0.045 0.759 -0.126 RESID 139 (L): -1.432 0.032 -1.012 -1.111 -0.207 -0.708 RESID 140 (K): 0.871 0.081 -1.362 -0.319 -0.016 -0.209 DATA CS_STAT_INFO N RMS: 3.552 ppm Count: 114 Average Difference: 0.886 +/- 3.455 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 140 Average Difference: 0.042 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 110 Average Difference: 0.349 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 135 Average Difference: -0.185 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 130 Average Difference: -0.162 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 114 Average Difference: -0.009 +/- 0.535 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.038 0.762 RESID 4 (M): CA 55.350 55.350 55.512 -0.162 RESID 4 (M): CB 32.880 32.880 32.979 -0.099 RESID 5 (A): N 125.230 125.230 121.949 3.281 RESID 5 (A): HA 4.350 4.350 4.195 0.155 RESID 5 (A): CA 52.430 52.430 52.200 0.230 RESID 5 (A): CB 19.370 19.370 17.303 2.067 RESID 5 (A): H 8.320 8.320 8.258 0.062 RESID 6 (S): HA 4.490 4.490 4.323 0.167 RESID 6 (S): CA 58.200 58.200 58.167 0.033 RESID 6 (S): CB 63.700 63.700 63.298 0.402 RESID 7 (S): HA 4.530 4.530 4.824 -0.294 RESID 7 (S): CA 58.200 58.200 58.438 -0.238 RESID 7 (S): CB 63.700 63.700 63.147 0.553 RESID 8 (C): HA 4.610 4.610 4.705 -0.095 RESID 8 (C): C 173.500 173.500 173.694 -0.194 RESID 8 (C): CA 58.340 58.340 56.210 2.130 RESID 8 (C): CB 28.490 28.490 27.991 0.498 RESID 9 (A): N 124.700 124.700 129.170 -4.470 RESID 9 (A): HA 4.790 4.790 5.286 -0.496 RESID 9 (A): C 177.400 177.400 176.510 0.890 RESID 9 (A): CA 52.070 52.070 50.541 1.529 RESID 9 (A): CB 20.629 20.629 21.093 -0.464 RESID 9 (A): H 7.960 7.960 8.331 -0.371 RESID 10 (V): N 120.124 120.124 122.956 -2.832 RESID 10 (V): HA 4.290 4.290 4.337 -0.047 RESID 10 (V): C 173.900 173.900 174.908 -1.008 RESID 10 (V): CA 61.550 61.550 60.941 0.609 RESID 10 (V): CB 34.900 34.900 33.781 1.119 RESID 10 (V): H 8.424 8.424 8.784 -0.360 RESID 11 (Q): N 125.818 125.818 123.866 1.952 RESID 11 (Q): HA 5.560 5.560 5.398 0.162 RESID 11 (Q): C 175.400 175.400 175.439 -0.039 RESID 11 (Q): CA 54.123 54.123 54.379 -0.256 RESID 11 (Q): CB 32.029 32.029 31.157 0.872 RESID 11 (Q): H 8.636 8.636 8.402 0.234 RESID 12 (V): N 119.106 119.106 118.039 1.067 RESID 12 (V): HA 4.630 4.630 4.388 0.242 RESID 12 (V): C 173.800 173.800 174.600 -0.800 RESID 12 (V): CA 59.800 59.800 59.581 0.219 RESID 12 (V): CB 35.711 35.711 33.900 1.811 RESID 12 (V): H 8.827 8.827 8.595 0.232 RESID 13 (K): N 121.700 121.700 121.493 0.207 RESID 13 (K): HA 5.200 5.200 5.298 -0.098 RESID 13 (K): C 175.030 175.030 175.459 -0.429 RESID 13 (K): CA 55.430 55.430 55.313 0.117 RESID 13 (K): CB 35.920 35.920 35.187 0.733 RESID 13 (K): H 8.234 8.234 8.385 -0.151 RESID 14 (L): N 119.100 119.100 124.143 -5.043 RESID 14 (L): HA 4.950 4.950 5.292 -0.342 RESID 14 (L): C 175.110 175.110 175.808 -0.698 RESID 14 (L): CA 53.357 53.357 53.313 0.044 RESID 14 (L): CB 46.921 46.921 45.048 1.873 RESID 14 (L): H 8.840 8.840 9.171 -0.331 RESID 15 (E): N 120.978 120.978 123.644 -2.666 RESID 15 (E): HA 4.990 4.990 5.226 -0.236 RESID 15 (E): C 173.800 173.800 174.873 -1.073 RESID 15 (E): CA 55.428 55.428 54.475 0.953 RESID 15 (E): CB 31.826 31.826 32.344 -0.519 RESID 15 (E): H 9.181 9.181 9.223 -0.042 RESID 16 (L): N 124.438 124.438 127.585 -3.147 RESID 16 (L): HA 5.110 5.110 5.203 -0.093 RESID 16 (L): C 174.700 174.700 176.039 -1.339 RESID 16 (L): CA 53.076 53.076 52.834 0.242 RESID 16 (L): CB 44.892 44.892 41.113 3.779 RESID 16 (L): H 8.891 8.891 8.352 0.539 RESID 17 (G): N 108.067 108.067 110.811 -2.744 RESID 17 (G): C 170.350 170.350 171.663 -1.313 RESID 17 (G): CA 46.984 46.984 44.736 2.248 RESID 17 (G): H 7.227 7.227 8.673 -1.446 RESID 18 (H): N 111.200 111.200 116.188 -4.988 RESID 18 (H): HA 5.620 5.620 5.022 0.598 RESID 18 (H): C 172.400 172.400 172.517 -0.117 RESID 18 (H): CA 54.940 54.940 54.922 0.017 RESID 18 (H): CB 34.160 34.160 32.402 1.758 RESID 18 (H): H 8.150 8.150 8.565 -0.415 RESID 19 (R): N 117.800 117.800 119.975 -2.175 RESID 19 (R): HA 5.100 5.100 5.430 -0.330 RESID 19 (R): C 175.800 175.800 174.658 1.142 RESID 19 (R): CA 53.500 53.500 53.868 -0.368 RESID 19 (R): CB 34.650 34.650 34.636 0.014 RESID 19 (R): H 9.010 9.010 8.640 0.370 RESID 20 (A): N 120.390 120.390 123.168 -2.778 RESID 20 (A): HA 5.540 5.540 5.243 0.297 RESID 20 (A): C 175.800 175.800 174.980 0.820 RESID 20 (A): CA 51.590 51.590 51.308 0.282 RESID 20 (A): CB 23.750 23.750 22.752 0.998 RESID 20 (A): H 8.070 8.070 8.677 -0.607 RESID 21 (Q): N 121.790 121.790 123.149 -1.359 RESID 21 (Q): HA 5.230 5.230 4.967 0.263 RESID 21 (Q): CA 54.330 54.330 54.089 0.241 RESID 21 (Q): CB 32.900 32.900 33.144 -0.244 RESID 21 (Q): H 9.240 9.240 8.897 0.343 RESID 22 (V): HA 3.630 3.630 4.563 -0.933 RESID 22 (V): C 176.500 176.500 175.173 1.327 RESID 22 (V): CA 63.030 63.030 60.210 2.820 RESID 22 (V): CB 31.600 31.600 34.304 -2.704 RESID 23 (R): N 127.840 127.840 125.379 2.461 RESID 23 (R): HA 4.130 4.130 4.714 -0.584 RESID 23 (R): CA 56.200 56.200 54.516 1.684 RESID 23 (R): CB 32.150 32.150 31.481 0.669 RESID 23 (R): H 8.720 8.720 8.880 -0.160 RESID 24 (K): HA 4.040 4.040 4.116 -0.076 RESID 24 (K): C 176.960 176.960 176.365 0.595 RESID 24 (K): CA 58.800 58.800 58.065 0.735 RESID 24 (K): CB 32.060 32.060 32.531 -0.471 RESID 25 (K): N 115.870 115.870 119.606 -3.736 RESID 25 (K): HA 4.830 4.830 4.678 0.152 RESID 25 (K): CA 52.960 52.960 53.157 -0.197 RESID 25 (K): CB 35.080 35.080 33.157 1.923 RESID 25 (K): H 7.720 7.720 7.785 -0.065 RESID 26 (P): HA 4.830 4.830 4.605 0.225 RESID 26 (P): C 177.400 177.400 176.854 0.546 RESID 26 (P): CA 62.650 62.650 62.904 -0.253 RESID 26 (P): CB 32.390 32.390 32.348 0.042 RESID 27 (T): N 111.270 111.270 114.316 -3.046 RESID 27 (T): HA 4.530 4.530 4.304 0.226 RESID 27 (T): C 177.300 177.300 176.972 0.328 RESID 27 (T): CA 61.300 61.300 61.016 0.284 RESID 27 (T): CB 71.460 71.460 69.975 1.485 RESID 27 (T): H 8.380 8.380 8.081 0.299 RESID 28 (V): N 121.170 121.170 118.602 2.568 RESID 28 (V): HA 3.883 3.883 3.962 -0.079 RESID 28 (V): C 177.030 177.030 176.079 0.951 RESID 28 (V): CA 65.200 65.200 64.659 0.541 RESID 28 (V): CB 31.400 31.400 31.593 -0.193 RESID 28 (V): H 8.910 8.910 8.474 0.436 RESID 29 (E): N 116.800 116.800 118.224 -1.424 RESID 29 (E): HA 3.920 3.920 4.091 -0.171 RESID 29 (E): C 176.200 176.200 176.805 -0.605 RESID 29 (E): CA 57.250 57.250 55.338 1.912 RESID 29 (E): CB 28.170 28.170 28.522 -0.352 RESID 29 (E): H 7.990 7.990 7.969 0.021 RESID 30 (G): N 105.500 105.500 108.278 -2.778 RESID 30 (G): C 174.900 174.900 174.145 0.755 RESID 30 (G): CA 44.460 44.460 45.492 -1.032 RESID 30 (G): H 7.950 7.950 7.827 0.123 RESID 31 (F): N 119.300 119.300 119.140 0.160 RESID 31 (F): HA 4.760 4.760 4.844 -0.084 RESID 31 (F): C 176.400 176.400 176.201 0.199 RESID 31 (F): CA 55.900 55.900 54.673 1.227 RESID 31 (F): CB 35.500 35.500 39.431 -3.931 RESID 31 (F): H 7.520 7.520 7.516 0.004 RESID 32 (T): N 112.300 112.300 116.449 -4.149 RESID 32 (T): HA 4.330 4.330 4.341 -0.011 RESID 32 (T): C 175.200 175.200 174.413 0.787 RESID 32 (T): CA 62.780 62.780 63.252 -0.472 RESID 32 (T): CB 70.350 70.350 69.744 0.606 RESID 32 (T): H 7.770 7.770 8.826 -1.056 RESID 33 (H): N 121.900 121.900 120.587 1.313 RESID 33 (H): HA 5.500 5.500 5.445 0.055 RESID 33 (H): C 173.880 173.880 173.634 0.246 RESID 33 (H): CA 56.780 56.780 55.686 1.094 RESID 33 (H): CB 35.640 35.640 33.075 2.565 RESID 33 (H): H 9.110 9.110 8.702 0.408 RESID 34 (D): N 120.300 120.300 122.762 -2.462 RESID 34 (D): HA 5.400 5.400 5.389 0.011 RESID 34 (D): C 175.100 175.100 175.310 -0.210 RESID 34 (D): CA 53.310 53.310 53.804 -0.494 RESID 34 (D): CB 43.000 43.000 42.981 0.019 RESID 34 (D): H 8.810 8.810 9.191 -0.381 RESID 35 (W): N 119.800 119.800 121.806 -2.006 RESID 35 (W): HA 5.730 5.730 5.588 0.142 RESID 35 (W): C 174.900 174.900 173.538 1.362 RESID 35 (W): CA 54.900 54.900 54.337 0.562 RESID 35 (W): CB 34.670 34.670 32.981 1.689 RESID 35 (W): H 9.250 9.250 8.939 0.311 RESID 36 (M): N 120.980 120.980 123.058 -2.078 RESID 36 (M): HA 5.750 5.750 5.883 -0.133 RESID 36 (M): C 173.700 173.700 174.663 -0.963 RESID 36 (M): CA 54.830 54.830 53.974 0.856 RESID 36 (M): CB 35.220 35.220 36.092 -0.872 RESID 36 (M): H 9.080 9.080 9.050 0.030 RESID 37 (V): N 126.220 126.220 122.234 3.986 RESID 37 (V): HA 5.310 5.310 5.073 0.237 RESID 37 (V): C 172.300 172.300 174.441 -2.141 RESID 37 (V): CA 58.540 58.540 59.617 -1.077 RESID 37 (V): CB 35.070 35.070 33.238 1.832 RESID 37 (V): H 9.080 9.080 8.825 0.255 RESID 38 (F): N 120.640 120.640 118.436 2.204 RESID 38 (F): HA 5.970 5.970 6.059 -0.089 RESID 38 (F): C 172.960 172.960 173.599 -0.639 RESID 38 (F): CA 56.130 56.130 55.418 0.712 RESID 38 (F): CB 43.000 43.000 42.536 0.464 RESID 38 (F): H 8.320 8.320 8.559 -0.239 RESID 39 (V): N 116.500 116.500 117.440 -0.940 RESID 39 (V): HA 5.010 5.010 5.836 -0.826 RESID 39 (V): C 174.700 174.700 174.824 -0.124 RESID 39 (V): CA 61.640 61.640 60.060 1.580 RESID 39 (V): CB 35.400 35.400 35.164 0.236 RESID 39 (V): H 8.580 8.580 8.998 -0.418 RESID 40 (R): N 124.100 124.100 124.218 -0.118 RESID 40 (R): HA 5.080 5.080 5.168 -0.088 RESID 40 (R): C 173.800 173.800 175.751 -1.951 RESID 40 (R): CA 54.300 54.300 53.428 0.872 RESID 40 (R): CB 33.580 33.580 34.398 -0.818 RESID 40 (R): H 9.880 9.880 8.691 1.189 RESID 41 (G): N 107.640 107.640 108.145 -0.505 RESID 41 (G): CA 43.970 43.970 43.149 0.821 RESID 41 (G): H 8.910 8.910 8.018 0.892 RESID 42 (P): HA 4.490 4.490 4.436 0.054 RESID 42 (P): C 177.300 177.300 175.924 1.376 RESID 42 (P): CA 62.440 62.440 63.276 -0.836 RESID 42 (P): CB 32.110 32.110 31.448 0.662 RESID 43 (E): N 121.050 121.050 123.136 -2.086 RESID 43 (E): HA 3.790 3.790 4.096 -0.306 RESID 43 (E): C 176.110 176.110 175.703 0.407 RESID 43 (E): CA 57.850 57.850 57.686 0.164 RESID 43 (E): CB 27.850 27.850 27.245 0.605 RESID 43 (E): H 9.060 9.060 9.048 0.012 RESID 44 (H): N 114.100 114.100 110.367 3.733 RESID 44 (H): HA 4.351 4.351 4.030 0.321 RESID 44 (H): C 175.170 175.170 175.054 0.116 RESID 44 (H): CA 57.650 57.650 57.318 0.332 RESID 44 (H): CB 28.370 28.370 29.248 -0.878 RESID 44 (H): H 8.420 8.420 8.650 -0.230 RESID 45 (S): N 115.540 115.540 116.705 -1.165 RESID 45 (S): HA 4.560 4.560 4.334 0.226 RESID 45 (S): C 173.700 173.700 173.913 -0.213 RESID 45 (S): CA 58.710 58.710 59.739 -1.029 RESID 45 (S): CB 64.500 64.500 63.939 0.561 RESID 45 (S): H 7.870 7.870 7.434 0.436 RESID 46 (N): N 123.900 123.900 122.680 1.220 RESID 46 (N): HA 5.120 5.120 4.672 0.448 RESID 46 (N): C 176.300 176.300 175.823 0.477 RESID 46 (N): CA 52.690 52.690 53.664 -0.974 RESID 46 (N): CB 38.730 38.730 38.796 -0.066 RESID 46 (N): H 9.480 9.480 8.856 0.624 RESID 47 (I): N 115.240 115.240 119.149 -3.909 RESID 47 (I): HA 3.940 3.940 4.024 -0.084 RESID 47 (I): C 176.000 176.000 177.106 -1.106 RESID 47 (I): CA 63.200 63.200 62.065 1.135 RESID 47 (I): CB 36.700 36.700 37.761 -1.061 RESID 47 (I): H 8.170 8.170 8.446 -0.276 RESID 48 (Q): N 123.200 123.200 120.809 2.391 RESID 48 (Q): HA 4.280 4.280 4.114 0.166 RESID 48 (Q): C 175.670 175.670 176.663 -0.993 RESID 48 (Q): CA 57.900 57.900 58.717 -0.817 RESID 48 (Q): CB 26.990 26.990 27.863 -0.873 RESID 48 (Q): H 8.850 8.850 8.434 0.416 RESID 49 (H): N 115.400 115.400 116.228 -0.828 RESID 49 (H): HA 4.570 4.570 4.329 0.241 RESID 49 (H): C 176.380 176.380 177.151 -0.771 RESID 49 (H): CA 58.750 58.750 59.438 -0.688 RESID 49 (H): CB 31.620 31.620 30.426 1.194 RESID 49 (H): H 7.400 7.400 7.949 -0.549 RESID 50 (F): N 109.800 109.800 113.603 -3.803 RESID 50 (F): HA 5.230 5.230 4.826 0.404 RESID 50 (F): C 173.800 173.800 174.820 -1.020 RESID 50 (F): CA 56.660 56.660 56.993 -0.333 RESID 50 (F): CB 41.000 41.000 39.684 1.316 RESID 50 (F): H 7.570 7.570 7.626 -0.056 RESID 51 (V): N 127.810 127.810 121.495 6.315 RESID 51 (V): HA 4.370 4.370 4.699 -0.329 RESID 51 (V): C 174.500 174.500 175.177 -0.677 RESID 51 (V): CA 63.000 63.000 62.561 0.439 RESID 51 (V): CB 33.280 33.280 32.674 0.606 RESID 51 (V): H 7.810 7.810 8.133 -0.323 RESID 52 (E): N 130.700 130.700 128.941 1.759 RESID 52 (E): HA 3.980 3.980 4.370 -0.390 RESID 52 (E): C 175.400 175.400 175.362 0.038 RESID 52 (E): CA 58.000 58.000 57.781 0.219 RESID 52 (E): CB 31.580 31.580 31.310 0.270 RESID 52 (E): H 9.380 9.380 8.440 0.940 RESID 53 (K): N 109.200 109.200 114.442 -5.242 RESID 53 (K): HA 4.800 4.800 4.831 -0.031 RESID 53 (K): C 172.300 172.300 174.706 -2.406 RESID 53 (K): CA 54.840 54.840 54.880 -0.040 RESID 53 (K): CB 34.250 34.250 35.367 -1.117 RESID 53 (K): H 7.190 7.190 7.350 -0.160 RESID 54 (V): N 120.380 120.380 119.469 0.911 RESID 54 (V): HA 4.770 4.770 4.796 -0.026 RESID 54 (V): C 173.600 173.600 173.944 -0.344 RESID 54 (V): CA 61.040 61.040 60.106 0.934 RESID 54 (V): CB 34.700 34.700 35.970 -1.270 RESID 54 (V): H 8.450 8.450 8.325 0.125 RESID 55 (V): N 126.920 126.920 121.098 5.822 RESID 55 (V): HA 4.700 4.700 5.161 -0.461 RESID 55 (V): C 173.800 173.800 173.429 0.371 RESID 55 (V): CA 60.870 60.870 59.459 1.411 RESID 55 (V): CB 34.100 34.100 35.903 -1.803 RESID 55 (V): H 9.260 9.260 8.516 0.744 RESID 56 (F): N 126.130 126.130 126.838 -0.708 RESID 56 (F): HA 4.722 4.722 4.845 -0.123 RESID 56 (F): C 174.000 174.000 174.855 -0.855 RESID 56 (F): CA 56.580 56.580 56.181 0.399 RESID 56 (F): CB 40.890 40.890 40.795 0.095 RESID 56 (F): H 9.290 9.290 8.760 0.530 RESID 57 (H): N 124.180 124.180 125.268 -1.088 RESID 57 (H): HA 4.800 4.800 5.011 -0.211 RESID 57 (H): C 174.700 174.700 175.134 -0.434 RESID 57 (H): CA 55.320 55.320 56.504 -1.184 RESID 57 (H): CB 30.100 30.100 28.180 1.920 RESID 57 (H): H 8.690 8.690 8.265 0.425 RESID 58 (L): N 122.050 122.050 123.782 -1.732 RESID 58 (L): HA 4.310 4.310 4.553 -0.243 RESID 58 (L): C 174.400 174.400 176.973 -2.573 RESID 58 (L): CA 55.410 55.410 54.215 1.195 RESID 58 (L): CB 41.160 41.160 42.892 -1.732 RESID 58 (L): H 9.050 9.050 8.827 0.223 RESID 59 (H): N 118.510 118.510 118.766 -0.256 RESID 59 (H): C 175.300 175.300 176.837 -1.537 RESID 59 (H): CA 59.110 59.110 55.962 3.147 RESID 59 (H): CB 30.930 30.930 31.095 -0.165 RESID 59 (H): H 5.160 5.160 7.844 -2.684 RESID 60 (E): N 122.190 122.190 124.035 -1.845 RESID 60 (E): HA 3.960 3.960 4.131 -0.171 RESID 60 (E): C 175.130 175.130 177.519 -2.389 RESID 60 (E): CA 59.010 59.010 58.974 0.036 RESID 60 (E): CB 28.820 28.820 29.126 -0.306 RESID 60 (E): H 7.960 7.960 8.619 -0.659 RESID 61 (S): N 116.940 116.940 112.370 4.570 RESID 61 (S): HA 4.200 4.200 4.434 -0.234 RESID 61 (S): CA 60.010 60.010 59.287 0.723 RESID 61 (S): CB 63.140 63.140 63.843 -0.703 RESID 61 (S): H 8.540 8.540 8.239 0.301 RESID 62 (F): N 123.700 123.700 122.153 1.547 RESID 62 (F): HA 4.590 4.590 4.686 -0.096 RESID 62 (F): CA 57.400 57.400 56.201 1.199 RESID 62 (F): CB 38.400 38.400 38.926 -0.526 RESID 62 (F): H 8.640 8.640 8.019 0.621 RESID 63 (P): HA 4.410 4.410 4.487 -0.076 RESID 63 (P): C 176.400 176.400 176.188 0.212 RESID 63 (P): CA 62.600 62.600 63.509 -0.909 RESID 63 (P): CB 31.860 31.860 31.885 -0.025 RESID 64 (R): N 116.840 116.840 120.651 -3.811 RESID 64 (R): HA 4.100 4.100 4.117 -0.017 RESID 64 (R): CA 55.610 55.610 56.052 -0.442 RESID 64 (R): CB 28.830 28.830 28.733 0.097 RESID 64 (R): H 8.890 8.890 8.775 0.115 RESID 65 (P): HA 3.990 3.990 4.344 -0.354 RESID 65 (P): C 175.800 175.800 176.648 -0.848 RESID 65 (P): CA 65.810 65.810 64.677 1.133 RESID 65 (P): CB 31.880 31.880 32.248 -0.369 RESID 66 (K): N 119.035 119.035 119.382 -0.347 RESID 66 (K): HA 4.610 4.610 4.578 0.032 RESID 66 (K): C 175.400 175.400 175.658 -0.258 RESID 66 (K): CA 55.453 55.453 55.194 0.259 RESID 66 (K): CB 31.730 31.730 33.421 -1.691 RESID 66 (K): H 7.630 7.630 7.918 -0.288 RESID 67 (R): N 127.394 127.394 128.282 -0.888 RESID 67 (R): HA 4.740 4.740 4.646 0.094 RESID 67 (R): C 174.500 174.500 175.321 -0.821 RESID 67 (R): CA 52.800 52.800 52.928 -0.128 RESID 67 (R): CB 29.714 29.714 29.816 -0.102 RESID 67 (R): H 8.855 8.855 8.504 0.351 RESID 68 (V): N 124.388 124.388 121.865 2.523 RESID 68 (V): HA 4.580 4.580 5.183 -0.603 RESID 68 (V): C 176.850 176.850 175.928 0.922 RESID 68 (V): CA 62.073 62.073 60.751 1.322 RESID 68 (V): CB 33.604 33.604 32.686 0.918 RESID 68 (V): H 8.681 8.681 8.212 0.469 RESID 69 (C): N 127.080 127.080 127.968 -0.888 RESID 69 (C): HA 5.070 5.070 4.847 0.223 RESID 69 (C): CA 58.346 58.346 57.703 0.643 RESID 69 (C): CB 30.170 30.170 28.833 1.337 RESID 69 (C): H 9.455 9.455 9.115 0.340 RESID 70 (K): N 125.480 125.480 124.027 1.453 RESID 70 (K): HA 4.490 4.490 4.635 -0.145 RESID 70 (K): C 174.300 174.300 176.573 -2.273 RESID 70 (K): CA 57.360 57.360 57.126 0.235 RESID 70 (K): CB 33.170 33.170 33.451 -0.281 RESID 70 (K): H 9.050 9.050 8.627 0.423 RESID 71 (D): N 116.940 116.940 121.893 -4.953 RESID 71 (D): HA 5.100 5.100 4.736 0.364 RESID 71 (D): CA 51.080 51.080 53.311 -2.231 RESID 71 (D): CB 43.380 43.380 41.143 2.237 RESID 71 (D): H 7.620 7.620 8.120 -0.500 RESID 72 (P): HA 3.260 3.260 4.247 -0.987 RESID 72 (P): CA 60.650 60.650 62.699 -2.049 RESID 72 (P): CB 30.040 30.040 30.691 -0.651 RESID 73 (P): HA 4.100 4.100 3.924 0.176 RESID 73 (P): C 174.700 174.700 176.524 -1.824 RESID 73 (P): CA 61.690 61.690 63.698 -2.008 RESID 73 (P): CB 34.040 34.040 31.647 2.393 RESID 74 (Y): N 125.400 125.400 124.320 1.080 RESID 74 (Y): HA 4.850 4.850 4.383 0.467 RESID 74 (Y): C 172.900 172.900 175.357 -2.457 RESID 74 (Y): CA 55.670 55.670 58.957 -3.287 RESID 74 (Y): CB 35.400 35.400 36.618 -1.218 RESID 74 (Y): H 8.960 8.960 8.302 0.658 RESID 75 (K): N 121.400 121.400 119.583 1.817 RESID 75 (K): HA 5.590 5.590 5.550 0.040 RESID 75 (K): C 173.800 173.800 174.965 -1.165 RESID 75 (K): CA 54.650 54.650 54.124 0.526 RESID 75 (K): CB 35.890 35.890 37.168 -1.278 RESID 75 (K): H 7.670 7.670 7.943 -0.273 RESID 76 (V): N 119.800 119.800 122.262 -2.462 RESID 76 (V): HA 3.890 3.890 4.283 -0.393 RESID 76 (V): C 173.900 173.900 174.367 -0.467 RESID 76 (V): CA 61.730 61.730 60.452 1.278 RESID 76 (V): CB 35.540 35.540 35.301 0.239 RESID 76 (V): H 8.180 8.180 8.665 -0.485 RESID 77 (E): N 126.190 126.190 126.383 -0.193 RESID 77 (E): HA 4.950 4.950 5.090 -0.140 RESID 77 (E): C 174.700 174.700 175.411 -0.711 RESID 77 (E): CA 54.940 54.940 54.962 -0.022 RESID 77 (E): CB 31.550 31.550 31.653 -0.103 RESID 77 (E): H 8.270 8.270 8.729 -0.459 RESID 78 (E): N 126.180 126.180 123.595 2.585 RESID 78 (E): HA 4.450 4.450 4.588 -0.138 RESID 78 (E): C 175.400 175.400 173.543 1.857 RESID 78 (E): CA 54.000 54.000 54.112 -0.112 RESID 78 (E): CB 37.100 37.100 33.865 3.235 RESID 78 (E): H 7.870 7.870 8.079 -0.209 RESID 79 (S): N 112.109 112.109 114.539 -2.430 RESID 79 (S): HA 5.560 5.560 5.573 -0.013 RESID 79 (S): C 172.490 172.490 173.413 -0.923 RESID 79 (S): CA 57.754 57.754 55.850 1.903 RESID 79 (S): CB 65.861 65.861 65.735 0.126 RESID 79 (S): H 7.714 7.714 8.372 -0.658 RESID 80 (G): N 106.048 106.048 109.921 -3.873 RESID 80 (G): C 172.630 172.630 172.100 0.530 RESID 80 (G): CA 45.700 45.700 45.193 0.507 RESID 80 (G): H 8.828 8.828 8.798 0.030 RESID 81 (Y): N 115.280 115.280 116.029 -0.749 RESID 81 (Y): HA 5.680 5.680 5.449 0.231 RESID 81 (Y): C 174.100 174.100 174.426 -0.326 RESID 81 (Y): CA 55.500 55.500 57.000 -1.500 RESID 81 (Y): CB 41.000 41.000 40.663 0.337 RESID 81 (Y): H 8.770 8.770 8.024 0.746 RESID 82 (A): N 122.350 122.350 122.614 -0.264 RESID 82 (A): HA 4.440 4.440 4.561 -0.121 RESID 82 (A): CA 51.040 51.040 51.181 -0.141 RESID 82 (A): CB 22.400 22.400 21.077 1.323 RESID 82 (A): H 7.160 7.160 7.119 0.041 RESID 83 (G): N 107.100 107.100 108.609 -1.509 RESID 83 (G): C 172.500 172.500 173.663 -1.163 RESID 83 (G): CA 44.610 44.610 44.575 0.035 RESID 83 (G): H 8.220 8.220 8.305 -0.085 RESID 84 (F): N 111.660 111.660 114.752 -3.092 RESID 84 (F): HA 4.690 4.690 4.507 0.183 RESID 84 (F): C 172.460 172.460 173.135 -0.675 RESID 84 (F): CA 56.500 56.500 55.890 0.610 RESID 84 (F): CB 38.580 38.580 39.648 -1.068 RESID 84 (F): H 7.700 7.700 7.988 -0.288 RESID 85 (I): N 117.810 117.810 121.611 -3.801 RESID 85 (I): HA 4.310 4.310 4.032 0.278 RESID 85 (I): CA 59.340 59.340 60.910 -1.570 RESID 85 (I): CB 35.260 35.260 36.571 -1.311 RESID 85 (I): H 8.340 8.340 8.304 0.036 RESID 86 (L): N 108.130 108.130 129.411 -21.281 RESID 86 (L): HA 4.980 4.980 4.942 0.038 RESID 86 (L): CA 53.200 53.200 50.870 2.330 RESID 86 (L): CB 45.300 45.300 44.706 0.594 RESID 86 (L): H 9.900 9.900 8.692 1.208 RESID 87 (P): HA 5.100 5.100 4.697 0.403 RESID 87 (P): C 175.340 175.340 175.954 -0.614 RESID 87 (P): CA 63.110 63.110 63.044 0.066 RESID 87 (P): CB 31.560 31.560 31.478 0.082 RESID 88 (I): N 126.000 126.000 126.722 -0.722 RESID 88 (I): HA 4.790 4.790 4.498 0.292 RESID 88 (I): C 176.100 176.100 174.886 1.214 RESID 88 (I): CA 60.560 60.560 60.323 0.237 RESID 88 (I): CB 42.000 42.000 39.944 2.056 RESID 88 (I): H 9.380 9.380 9.063 0.317 RESID 89 (E): N 123.900 123.900 127.818 -3.918 RESID 89 (E): HA 5.200 5.200 5.064 0.136 RESID 89 (E): C 173.800 173.800 175.306 -1.506 RESID 89 (E): CA 53.970 53.970 54.395 -0.425 RESID 89 (E): CB 34.380 34.380 31.934 2.446 RESID 89 (E): H 9.320 9.320 8.425 0.895 RESID 90 (V): N 123.980 123.980 124.811 -0.831 RESID 90 (V): HA 4.160 4.160 3.889 0.271 RESID 90 (V): C 174.800 174.800 174.427 0.373 RESID 90 (V): CA 61.390 61.390 61.874 -0.484 RESID 90 (V): CB 32.490 32.490 32.565 -0.075 RESID 90 (V): H 8.630 8.630 7.887 0.743 RESID 91 (Y): N 124.230 124.230 125.880 -1.650 RESID 91 (Y): HA 4.660 4.660 4.904 -0.244 RESID 91 (Y): C 176.800 176.800 175.785 1.015 RESID 91 (Y): CA 56.700 56.700 56.551 0.149 RESID 91 (Y): CB 40.240 40.240 40.149 0.091 RESID 91 (Y): H 8.640 8.640 8.753 -0.113 RESID 92 (F): N 121.200 121.200 119.023 2.177 RESID 92 (F): HA 5.660 5.660 5.277 0.383 RESID 92 (F): CA 56.510 56.510 55.514 0.995 RESID 92 (F): CB 42.000 42.000 43.415 -1.415 RESID 92 (F): H 8.750 8.750 9.033 -0.283 RESID 93 (K): N 123.450 123.450 123.133 0.317 RESID 93 (K): HA 4.600 4.600 4.706 -0.106 RESID 93 (K): C 174.200 174.200 175.373 -1.173 RESID 93 (K): CA 55.180 55.180 55.295 -0.115 RESID 93 (K): CB 31.680 31.680 31.643 0.037 RESID 93 (K): H 8.560 8.560 8.834 -0.274 RESID 94 (N): N 118.800 118.800 123.282 -4.482 RESID 94 (N): HA 4.440 4.440 4.886 -0.446 RESID 94 (N): CA 51.210 51.210 52.372 -1.162 RESID 94 (N): CB 39.800 39.800 41.370 -1.570 RESID 94 (N): H 7.820 7.820 8.255 -0.435 RESID 95 (K): HA 4.330 4.330 4.400 -0.070 RESID 95 (K): C 175.800 175.800 175.534 0.266 RESID 95 (K): CA 56.210 56.210 56.959 -0.749 RESID 95 (K): CB 33.010 33.010 32.793 0.217 RESID 96 (E): N 118.330 118.330 120.741 -2.411 RESID 96 (E): HA 4.510 4.510 4.317 0.193 RESID 96 (E): C 173.200 173.200 176.071 -2.871 RESID 96 (E): CA 54.100 54.100 55.017 -0.917 RESID 96 (E): CB 31.470 31.470 29.836 1.634 RESID 96 (E): H 7.120 7.120 7.765 -0.645 RESID 97 (E): N 115.630 115.630 120.488 -4.858 RESID 97 (E): HA 4.430 4.430 4.152 0.278 RESID 97 (E): CA 54.860 54.860 56.262 -1.402 RESID 97 (E): CB 29.270 29.270 28.496 0.774 RESID 97 (E): H 8.060 8.060 8.347 -0.287 RESID 98 (P): HA 5.000 5.000 4.235 0.765 RESID 98 (P): C 175.900 175.900 176.933 -1.033 RESID 98 (P): CA 62.160 62.160 64.331 -2.171 RESID 98 (P): CB 34.000 34.000 31.785 2.215 RESID 99 (R): N 122.800 122.800 120.571 2.229 RESID 99 (R): HA 4.630 4.630 4.336 0.294 RESID 99 (R): C 175.800 175.800 175.663 0.137 RESID 99 (R): CA 56.200 56.200 56.271 -0.071 RESID 99 (R): CB 30.410 30.410 30.322 0.088 RESID 99 (R): H 8.602 8.602 8.724 -0.122 RESID 100 (K): N 113.220 113.220 115.459 -2.239 RESID 100 (K): HA 4.940 4.940 4.801 0.139 RESID 100 (K): C 174.100 174.100 174.629 -0.529 RESID 100 (K): CA 53.391 53.391 53.843 -0.452 RESID 100 (K): CB 34.720 34.720 35.647 -0.927 RESID 100 (K): H 7.650 7.650 7.241 0.409 RESID 101 (V): N 116.230 116.230 117.185 -0.955 RESID 101 (V): HA 4.270 4.270 4.368 -0.098 RESID 101 (V): C 171.600 171.600 173.469 -1.869 RESID 101 (V): CA 60.260 60.260 59.237 1.023 RESID 101 (V): CB 35.180 35.180 35.398 -0.218 RESID 101 (V): H 8.120 8.120 8.334 -0.214 RESID 102 (R): N 124.980 124.980 123.935 1.045 RESID 102 (R): HA 5.160 5.160 4.663 0.497 RESID 102 (R): C 174.340 174.340 174.827 -0.487 RESID 102 (R): CA 53.750 53.750 54.827 -1.077 RESID 102 (R): CB 33.350 33.350 31.498 1.852 RESID 102 (R): H 7.930 7.930 8.060 -0.130 RESID 103 (F): N 124.590 124.590 125.418 -0.828 RESID 103 (F): HA 4.792 4.792 4.694 0.098 RESID 103 (F): C 174.280 174.280 174.524 -0.244 RESID 103 (F): CA 55.480 55.480 54.603 0.877 RESID 103 (F): CB 42.250 42.250 40.627 1.623 RESID 103 (F): H 9.390 9.390 9.114 0.276 RESID 104 (D): N 124.700 124.700 124.266 0.434 RESID 104 (D): HA 4.799 4.799 4.612 0.187 RESID 104 (D): C 174.500 174.500 174.577 -0.077 RESID 104 (D): CA 54.390 54.390 53.759 0.631 RESID 104 (D): CB 40.230 40.230 40.651 -0.421 RESID 104 (D): H 9.010 9.010 8.980 0.030 RESID 105 (Y): N 129.840 129.840 124.664 5.176 RESID 105 (Y): HA 4.070 4.070 4.706 -0.636 RESID 105 (Y): C 173.100 173.100 172.986 0.114 RESID 105 (Y): CA 58.680 58.680 57.232 1.448 RESID 105 (Y): CB 41.850 41.850 42.600 -0.750 RESID 105 (Y): H 8.140 8.140 8.033 0.107 RESID 106 (D): N 126.800 126.800 126.234 0.566 RESID 106 (D): HA 4.220 4.220 4.385 -0.165 RESID 106 (D): C 172.900 172.900 174.578 -1.678 RESID 106 (D): CA 53.510 53.510 53.271 0.239 RESID 106 (D): CB 39.500 39.500 41.576 -2.076 RESID 106 (D): H 7.730 7.730 8.130 -0.400 RESID 107 (L): N 132.150 132.150 128.512 3.638 RESID 107 (L): HA 2.840 2.840 3.516 -0.676 RESID 107 (L): C 172.100 172.100 174.829 -2.729 RESID 107 (L): CA 53.200 53.200 53.461 -0.261 RESID 107 (L): CB 39.240 39.240 40.604 -1.364 RESID 107 (L): H 7.770 7.770 7.787 -0.017 RESID 108 (F): N 118.960 118.960 121.661 -2.701 RESID 108 (F): HA 4.690 4.690 4.823 -0.133 RESID 108 (F): C 174.300 174.300 173.636 0.664 RESID 108 (F): CA 54.690 54.690 55.609 -0.919 RESID 108 (F): CB 40.290 40.290 40.756 -0.466 RESID 108 (F): H 6.060 6.060 7.362 -1.302 RESID 109 (L): N 118.900 118.900 119.984 -1.084 RESID 109 (L): HA 4.400 4.400 4.533 -0.133 RESID 109 (L): CA 52.160 52.160 53.211 -1.051 RESID 109 (L): CB 43.080 43.080 45.385 -2.305 RESID 109 (L): H 8.388 8.388 8.104 0.284 RESID 111 (L): HA 4.440 4.440 4.376 0.064 RESID 111 (L): C 177.300 177.300 177.632 -0.332 RESID 111 (L): CA 54.220 54.220 55.633 -1.413 RESID 111 (L): CB 43.870 43.870 42.680 1.190 RESID 112 (E): N 120.660 120.660 120.652 0.008 RESID 112 (E): HA 4.170 4.170 4.187 -0.017 RESID 112 (E): CA 58.460 58.460 57.584 0.876 RESID 112 (E): CB 29.190 29.190 29.330 -0.140 RESID 112 (E): H 8.780 8.780 8.792 -0.012 RESID 113 (G): C 173.900 173.900 174.150 -0.250 RESID 113 (G): CA 44.950 44.950 44.989 -0.039 RESID 114 (H): N 120.890 120.890 120.292 0.598 RESID 114 (H): HA 4.906 4.906 4.958 -0.052 RESID 114 (H): CA 54.770 54.770 53.838 0.932 RESID 114 (H): CB 30.590 30.590 31.507 -0.917 RESID 114 (H): H 7.934 7.934 7.889 0.045 RESID 115 (P): HA 4.800 4.800 4.495 0.305 RESID 115 (P): CA 62.090 62.090 62.639 -0.549 RESID 115 (P): CB 30.680 30.680 30.740 -0.060 RESID 116 (P): HA 4.210 4.210 4.976 -0.766 RESID 116 (P): C 176.600 176.600 175.897 0.703 RESID 116 (P): CB 32.300 32.300 33.894 -1.594 RESID 117 (V): N 127.480 127.480 120.316 7.164 RESID 117 (V): HA 3.790 3.790 4.000 -0.210 RESID 117 (V): CA 62.700 62.700 60.876 1.824 RESID 117 (V): CB 33.200 33.200 32.669 0.531 RESID 117 (V): H 8.890 8.890 8.436 0.454 RESID 118 (N): HA 4.990 4.990 5.098 -0.108 RESID 118 (N): C 172.700 172.700 173.716 -1.016 RESID 118 (N): CA 53.360 53.360 52.902 0.458 RESID 118 (N): CB 39.200 39.200 40.060 -0.860 RESID 119 (H): N 124.930 124.930 126.000 -1.070 RESID 119 (H): HA 4.820 4.820 5.082 -0.262 RESID 119 (H): C 173.500 173.500 173.103 0.397 RESID 119 (H): CA 56.970 56.970 55.118 1.852 RESID 119 (H): CB 34.270 34.270 33.376 0.894 RESID 119 (H): H 8.790 8.790 8.355 0.435 RESID 120 (L): N 128.280 128.280 124.457 3.823 RESID 120 (L): HA 4.950 4.950 4.631 0.319 RESID 120 (L): C 174.030 174.030 175.648 -1.618 RESID 120 (L): CA 54.000 54.000 53.557 0.443 RESID 120 (L): CB 46.600 46.600 45.060 1.540 RESID 120 (L): H 7.460 7.460 8.339 -0.879 RESID 121 (R): N 128.060 128.060 122.211 5.849 RESID 121 (R): HA 4.640 4.640 4.614 0.026 RESID 121 (R): C 173.400 173.400 173.977 -0.577 RESID 121 (R): CA 54.360 54.360 55.124 -0.764 RESID 121 (R): CB 34.260 34.260 34.441 -0.181 RESID 121 (R): H 9.860 9.860 8.478 1.382 RESID 122 (C): N 125.290 125.290 123.401 1.889 RESID 122 (C): HA 5.020 5.020 5.376 -0.356 RESID 122 (C): C 174.600 174.600 173.978 0.622 RESID 122 (C): CA 58.290 58.290 57.103 1.187 RESID 122 (C): CB 28.030 28.030 29.799 -1.769 RESID 122 (C): H 8.835 8.835 8.666 0.169 RESID 123 (E): N 125.920 125.920 124.490 1.430 RESID 123 (E): HA 4.680 4.680 4.518 0.162 RESID 123 (E): C 174.500 174.500 174.878 -0.378 RESID 123 (E): CA 54.420 54.420 54.631 -0.211 RESID 123 (E): CB 32.583 32.583 32.433 0.150 RESID 123 (E): H 8.970 8.970 9.022 -0.052 RESID 124 (K): N 121.837 121.837 125.831 -3.994 RESID 124 (K): HA 4.960 4.960 4.891 0.069 RESID 124 (K): C 175.700 175.700 176.155 -0.455 RESID 124 (K): CA 55.357 55.357 55.687 -0.330 RESID 124 (K): CB 34.189 34.189 33.408 0.781 RESID 124 (K): H 8.652 8.652 8.538 0.114 RESID 125 (L): N 127.000 127.000 129.977 -2.977 RESID 125 (L): HA 4.650 4.650 4.466 0.184 RESID 125 (L): C 175.110 175.110 175.419 -0.309 RESID 125 (L): CA 53.854 53.854 54.095 -0.241 RESID 125 (L): CB 44.267 44.267 42.672 1.595 RESID 125 (L): H 9.175 9.175 9.154 0.021 RESID 126 (T): N 117.779 117.779 120.470 -2.691 RESID 126 (T): HA 4.650 4.650 4.608 0.042 RESID 126 (T): C 173.200 173.200 173.596 -0.396 RESID 126 (T): CA 62.036 62.036 61.875 0.161 RESID 126 (T): CB 70.284 70.284 69.637 0.647 RESID 126 (T): H 8.331 8.331 8.365 -0.034 RESID 127 (F): N 126.576 126.576 127.929 -1.353 RESID 127 (F): HA 4.590 4.590 4.700 -0.110 RESID 127 (F): C 174.860 174.860 174.105 0.755 RESID 127 (F): CA 56.864 56.864 55.955 0.909 RESID 127 (F): CB 39.000 39.000 40.510 -1.510 RESID 127 (F): H 9.051 9.051 9.182 -0.131 RESID 128 (N): N 123.040 123.040 122.775 0.265 RESID 128 (N): HA 4.620 4.620 4.761 -0.141 RESID 128 (N): CA 54.480 54.480 53.266 1.214 RESID 128 (N): CB 39.460 39.460 38.980 0.480 RESID 128 (N): H 8.880 8.880 8.807 0.073 RESID 129 (N): HA 4.760 4.760 4.591 0.169 RESID 129 (N): CA 52.900 52.900 53.583 -0.683 RESID 129 (N): CB 38.730 38.730 36.650 2.080 RESID 130 (P): HA 4.790 4.790 4.595 0.195 RESID 130 (P): C 177.470 177.470 176.170 1.300 RESID 130 (P): CA 62.574 62.574 62.118 0.456 RESID 130 (P): CB 32.310 32.310 33.105 -0.795 RESID 131 (T): N 113.400 113.400 111.495 1.905 RESID 131 (T): HA 4.300 4.300 4.285 0.015 RESID 131 (T): C 175.200 175.200 175.916 -0.716 RESID 131 (T): CA 62.200 62.200 61.700 0.500 RESID 131 (T): CB 70.600 70.600 69.491 1.109 RESID 131 (T): H 8.950 8.950 8.029 0.921 RESID 132 (E): N 122.199 122.199 125.009 -2.810 RESID 132 (E): HA 4.010 4.010 3.865 0.145 RESID 132 (E): C 178.700 178.700 177.932 0.768 RESID 132 (E): CA 60.294 60.294 60.395 -0.101 RESID 132 (E): CB 29.161 29.161 29.614 -0.453 RESID 132 (E): H 8.932 8.932 9.117 -0.185 RESID 133 (D): N 116.324 116.324 117.265 -0.941 RESID 133 (D): HA 4.330 4.330 4.398 -0.068 RESID 133 (D): C 177.800 177.800 178.111 -0.311 RESID 133 (D): CA 57.360 57.360 56.576 0.784 RESID 133 (D): CB 41.823 41.823 39.916 1.907 RESID 133 (D): H 8.490 8.490 8.799 -0.309 RESID 134 (F): N 119.914 119.914 121.867 -1.953 RESID 134 (F): HA 4.610 4.610 4.151 0.459 RESID 134 (F): C 177.300 177.300 177.053 0.247 RESID 134 (F): CA 59.538 59.538 61.164 -1.626 RESID 134 (F): CB 39.200 39.200 39.538 -0.339 RESID 134 (F): H 7.787 7.787 7.653 0.134 RESID 135 (R): N 119.794 119.794 120.452 -0.658 RESID 135 (R): HA 3.350 3.350 3.806 -0.456 RESID 135 (R): C 177.370 177.370 178.244 -0.874 RESID 135 (R): CA 60.376 60.376 59.995 0.381 RESID 135 (R): CB 30.396 30.396 30.119 0.277 RESID 135 (R): H 9.087 9.087 8.432 0.655 RESID 136 (R): N 114.554 114.554 118.633 -4.079 RESID 136 (R): HA 3.820 3.820 3.989 -0.169 RESID 136 (R): C 178.950 178.950 178.642 0.308 RESID 136 (R): CA 59.300 59.300 59.253 0.047 RESID 136 (R): CB 30.217 30.217 29.977 0.240 RESID 136 (R): H 7.747 7.747 8.324 -0.577 RESID 137 (K): N 118.298 118.298 118.600 -0.302 RESID 137 (K): HA 3.900 3.900 3.998 -0.098 RESID 137 (K): C 177.980 177.980 178.793 -0.813 RESID 137 (K): CA 60.395 60.395 59.266 1.129 RESID 137 (K): CB 32.447 32.447 32.286 0.161 RESID 137 (K): H 7.154 7.154 7.386 -0.232 RESID 138 (L): N 117.159 117.159 118.702 -1.543 RESID 138 (L): HA 3.420 3.420 3.796 -0.376 RESID 138 (L): C 179.100 179.100 178.365 0.735 RESID 138 (L): CA 57.231 57.231 57.059 0.172 RESID 138 (L): CB 42.328 42.328 41.456 0.872 RESID 138 (L): H 7.709 7.709 7.781 -0.072 RESID 139 (L): N 115.158 115.158 116.208 -1.050 RESID 139 (L): HA 4.150 4.150 4.255 -0.105 RESID 139 (L): C 177.600 177.600 178.156 -0.556 RESID 139 (L): CA 55.529 55.529 56.344 -0.815 RESID 139 (L): CB 41.744 41.744 42.206 -0.462 RESID 139 (L): H 7.507 7.507 7.818 -0.311 RESID 140 (K): N 120.256 120.256 118.801 1.455 RESID 140 (K): HA 4.110 4.110 4.160 -0.050 RESID 140 (K): C 175.800 175.800 176.803 -1.003 RESID 140 (K): CA 57.052 57.052 56.581 0.470 RESID 140 (K): CB 32.646 32.646 33.175 -0.529 RESID 140 (K): H 7.304 7.304 7.419 -0.115 N HA C CA CB H RESID 5 (A): 3.281 0.155 ----- 0.230 2.067 0.062 RESID 6 (S): ----- 0.167 ----- 0.033 0.402 ----- RESID 7 (S): ----- -0.294 ----- -0.238 0.553 ----- RESID 8 (C): ----- -0.095 -0.194 2.130 0.498 ----- RESID 9 (A): -4.470 -0.496 0.890 1.529 -0.464 -0.371 RESID 10 (V): -2.832 -0.047 -1.008 0.609 1.119 -0.360 RESID 11 (Q): 1.952 0.162 -0.039 -0.256 0.872 0.234 RESID 12 (V): 1.067 0.242 -0.800 0.219 1.811 0.232 RESID 13 (K): 0.207 -0.098 -0.429 0.117 0.733 -0.151 RESID 14 (L): -5.043 -0.342 -0.698 0.044 1.873 -0.331 RESID 15 (E): -2.666 -0.236 -1.073 0.953 -0.519 -0.042 RESID 16 (L): -3.147 -0.093 -1.339 0.242 3.779 0.539 RESID 17 (G): -2.744 ----- -1.313 2.248 ----- -1.446 RESID 18 (H): -4.988 0.598 -0.117 0.017 1.758 -0.415 RESID 19 (R): -2.175 -0.330 1.142 -0.368 0.014 0.370 RESID 20 (A): -2.778 0.297 0.820 0.282 0.998 -0.607 RESID 21 (Q): -1.359 0.263 ----- 0.241 -0.244 0.343 RESID 22 (V): ----- -0.933 1.327 2.820 -2.704 ----- RESID 23 (R): 2.461 -0.584 ----- 1.684 0.669 -0.160 RESID 24 (K): ----- -0.076 0.595 0.735 -0.471 ----- RESID 25 (K): -3.736 0.152 ----- -0.197 1.923 -0.065 RESID 26 (P): ----- 0.225 0.546 -0.253 0.042 ----- RESID 27 (T): -3.046 0.226 0.328 0.284 1.485 0.299 RESID 28 (V): 2.568 -0.079 0.951 0.541 -0.193 0.436 RESID 29 (E): -1.424 -0.171 -0.605 1.912 -0.352 0.021 RESID 30 (G): -2.778 ----- 0.755 -1.032 ----- 0.123 RESID 31 (F): 0.160 -0.084 0.199 1.227 -3.931 0.004 RESID 32 (T): -4.149 -0.011 0.787 -0.472 0.606 -1.056 RESID 33 (H): 1.313 0.055 0.246 1.094 2.565 0.408 RESID 34 (D): -2.462 0.011 -0.210 -0.494 0.019 -0.381 RESID 35 (W): -2.006 0.142 1.362 0.562 1.689 0.311 RESID 36 (M): -2.078 -0.133 -0.963 0.856 -0.872 0.030 RESID 37 (V): 3.986 0.237 -2.141 -1.077 1.832 0.255 RESID 38 (F): 2.204 -0.089 -0.639 0.712 0.464 -0.239 RESID 39 (V): -0.940 -0.826 -0.124 1.580 0.236 -0.418 RESID 40 (R): -0.118 -0.088 -1.951 0.872 -0.818 1.189 RESID 41 (G): -0.505 ----- ----- 0.821 ----- 0.892 RESID 42 (P): ----- 0.054 1.376 -0.836 0.662 ----- RESID 43 (E): -2.086 -0.306 0.407 0.164 0.605 0.012 RESID 44 (H): 3.733 0.321 0.116 0.332 -0.878 -0.230 RESID 45 (S): -1.165 0.226 -0.213 -1.029 0.561 0.436 RESID 46 (N): 1.220 0.448 0.477 -0.974 -0.066 0.624 RESID 47 (I): -3.909 -0.084 -1.106 1.135 -1.061 -0.276 RESID 48 (Q): 2.391 0.166 -0.993 -0.817 -0.873 0.416 RESID 49 (H): -0.828 0.241 -0.771 -0.688 1.194 -0.549 RESID 50 (F): -3.803 0.404 -1.020 -0.333 1.316 -0.056 RESID 51 (V): 6.315 -0.329 -0.677 0.439 0.606 -0.323 RESID 52 (E): 1.759 -0.390 0.038 0.219 0.270 0.940 RESID 53 (K): -5.242 -0.031 -2.406 -0.040 -1.117 -0.160 RESID 54 (V): 0.911 -0.026 -0.344 0.934 -1.270 0.125 RESID 55 (V): 5.822 -0.461 0.371 1.411 -1.803 0.744 RESID 56 (F): -0.708 -0.123 -0.855 0.399 0.095 0.530 RESID 57 (H): -1.088 -0.211 -0.434 -1.184 1.920 0.425 RESID 58 (L): -1.732 -0.243 -2.573 1.195 -1.732 0.223 RESID 59 (H): -0.256 ----- -1.537 3.147 -0.165 -2.684 RESID 60 (E): -1.845 -0.171 -2.389 0.036 -0.306 -0.659 RESID 61 (S): 4.570 -0.234 ----- 0.723 -0.703 0.301 RESID 62 (F): 1.547 -0.096 ----- 1.199 -0.526 0.621 RESID 63 (P): ----- -0.076 0.212 -0.909 -0.025 ----- RESID 64 (R): -3.811 -0.017 ----- -0.442 0.097 0.115 RESID 65 (P): ----- -0.354 -0.848 1.133 -0.369 ----- RESID 66 (K): -0.347 0.032 -0.258 0.259 -1.691 -0.288 RESID 67 (R): -0.888 0.094 -0.821 -0.128 -0.102 0.351 RESID 68 (V): 2.523 -0.603 0.922 1.322 0.918 0.469 RESID 69 (C): -0.888 0.223 ----- 0.643 1.337 0.340 RESID 70 (K): 1.453 -0.145 -2.273 0.235 -0.281 0.423 RESID 71 (D): -4.953 0.364 ----- -2.231 2.237 -0.500 RESID 72 (P): ----- -0.987 ----- -2.049 -0.651 ----- RESID 73 (P): ----- 0.176 -1.824 -2.008 2.393 ----- RESID 74 (Y): 1.080 0.467 -2.457 -3.287 -1.218 0.658 RESID 75 (K): 1.817 0.040 -1.165 0.526 -1.278 -0.273 RESID 76 (V): -2.462 -0.393 -0.467 1.278 0.239 -0.485 RESID 77 (E): -0.193 -0.140 -0.711 -0.022 -0.103 -0.459 RESID 78 (E): 2.585 -0.138 1.857 -0.112 3.235 -0.209 RESID 79 (S): -2.430 -0.013 -0.923 1.903 0.126 -0.658 RESID 80 (G): -3.873 ----- 0.530 0.507 ----- 0.030 RESID 81 (Y): -0.749 0.231 -0.326 -1.500 0.337 0.746 RESID 82 (A): -0.264 -0.121 ----- -0.141 1.323 0.041 RESID 83 (G): -1.509 ----- -1.163 0.035 ----- -0.085 RESID 84 (F): -3.092 0.183 -0.675 0.610 -1.068 -0.288 RESID 85 (I): -3.801 0.278 ----- -1.570 -1.311 0.036 RESID 86 (L): -21.281 0.038 ----- 2.330 0.594 1.208 RESID 87 (P): ----- 0.403 -0.614 0.066 0.082 ----- RESID 88 (I): -0.722 0.292 1.214 0.237 2.056 0.317 RESID 89 (E): -3.918 0.136 -1.506 -0.425 2.446 0.895 RESID 90 (V): -0.831 0.271 0.373 -0.484 -0.075 0.743 RESID 91 (Y): -1.650 -0.244 1.015 0.149 0.091 -0.113 RESID 92 (F): 2.177 0.383 ----- 0.995 -1.415 -0.283 RESID 93 (K): 0.317 -0.106 -1.173 -0.115 0.037 -0.274 RESID 94 (N): -4.482 -0.446 ----- -1.162 -1.570 -0.435 RESID 95 (K): ----- -0.070 0.266 -0.749 0.217 ----- RESID 96 (E): -2.411 0.193 -2.871 -0.917 1.634 -0.645 RESID 97 (E): -4.858 0.278 ----- -1.402 0.774 -0.287 RESID 98 (P): ----- 0.765 -1.033 -2.171 2.215 ----- RESID 99 (R): 2.229 0.294 0.137 -0.071 0.088 -0.122 RESID 100 (K): -2.239 0.139 -0.529 -0.452 -0.927 0.409 RESID 101 (V): -0.955 -0.098 -1.869 1.023 -0.218 -0.214 RESID 102 (R): 1.045 0.497 -0.487 -1.077 1.852 -0.130 RESID 103 (F): -0.828 0.098 -0.244 0.877 1.623 0.276 RESID 104 (D): 0.434 0.187 -0.077 0.631 -0.421 0.030 RESID 105 (Y): 5.176 -0.636 0.114 1.448 -0.750 0.107 RESID 106 (D): 0.566 -0.165 -1.678 0.239 -2.076 -0.400 RESID 107 (L): 3.638 -0.676 -2.729 -0.261 -1.364 -0.017 RESID 108 (F): -2.701 -0.133 0.664 -0.919 -0.466 -1.302 RESID 109 (L): -1.084 -0.133 ----- -1.051 -2.305 0.284 RESID 111 (L): ----- 0.064 -0.332 -1.413 1.190 ----- RESID 112 (E): 0.008 -0.017 ----- 0.876 -0.140 -0.012 RESID 113 (G): ----- ----- -0.250 -0.039 ----- ----- RESID 114 (H): 0.598 -0.052 ----- 0.932 -0.917 0.045 RESID 115 (P): ----- 0.305 ----- -0.549 -0.060 ----- RESID 116 (P): ----- -0.766 0.703 ----- -1.594 ----- RESID 117 (V): 7.164 -0.210 ----- 1.824 0.531 0.454 RESID 118 (N): ----- -0.108 -1.016 0.458 -0.860 ----- RESID 119 (H): -1.070 -0.262 0.397 1.852 0.894 0.435 RESID 120 (L): 3.823 0.319 -1.618 0.443 1.540 -0.879 RESID 121 (R): 5.849 0.026 -0.577 -0.764 -0.181 1.382 RESID 122 (C): 1.889 -0.356 0.622 1.187 -1.769 0.169 RESID 123 (E): 1.430 0.162 -0.378 -0.211 0.150 -0.052 RESID 124 (K): -3.994 0.069 -0.455 -0.330 0.781 0.114 RESID 125 (L): -2.977 0.184 -0.309 -0.241 1.595 0.021 RESID 126 (T): -2.691 0.042 -0.396 0.161 0.647 -0.034 RESID 127 (F): -1.353 -0.110 0.755 0.909 -1.510 -0.131 RESID 128 (N): 0.265 -0.141 ----- 1.214 0.480 0.073 RESID 129 (N): ----- 0.169 ----- -0.683 2.080 ----- RESID 130 (P): ----- 0.195 1.300 0.456 -0.795 ----- RESID 131 (T): 1.905 0.015 -0.716 0.500 1.109 0.921 RESID 132 (E): -2.810 0.145 0.768 -0.101 -0.453 -0.185 RESID 133 (D): -0.941 -0.068 -0.311 0.784 1.907 -0.309 RESID 134 (F): -1.953 0.459 0.247 -1.626 -0.339 0.134 RESID 135 (R): -0.658 -0.456 -0.874 0.381 0.277 0.655 RESID 136 (R): -4.079 -0.169 0.308 0.047 0.240 -0.577 RESID 137 (K): -0.302 -0.098 -0.813 1.129 0.161 -0.232 RESID 138 (L): -1.543 -0.376 0.735 0.172 0.872 -0.072 RESID 139 (L): -1.050 -0.105 -0.556 -0.815 -0.462 -0.311 RESID 140 (K): 1.455 -0.050 -1.003 0.470 -0.529 -0.115 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 114 Average Difference: 0.736 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 140 Average Difference: 0.038 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 110 Average Difference: 0.370 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 135 Average Difference: -0.173 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 130 Average Difference: -0.194 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 114 Average Difference: -0.015 +/- 0.545 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.933 -0.133 RESID 4 (M): CA 55.350 55.350 55.321 0.029 RESID 4 (M): CB 32.880 32.880 34.195 -1.315 RESID 5 (A): N 125.230 125.230 123.339 1.891 RESID 5 (A): HA 4.350 4.350 4.431 -0.081 RESID 5 (A): CA 52.430 52.430 51.609 0.820 RESID 5 (A): CB 19.370 19.370 17.933 1.437 RESID 5 (A): H 8.320 8.320 8.081 0.239 RESID 6 (S): HA 4.490 4.490 4.351 0.139 RESID 6 (S): CA 58.200 58.200 58.592 -0.392 RESID 6 (S): CB 63.700 63.700 64.003 -0.303 RESID 7 (S): HA 4.530 4.530 5.145 -0.615 RESID 7 (S): CA 58.200 58.200 58.599 -0.398 RESID 7 (S): CB 63.700 63.700 63.887 -0.187 RESID 8 (C): HA 4.610 4.610 4.670 -0.060 RESID 8 (C): C 173.500 173.500 172.336 1.164 RESID 8 (C): CA 58.340 58.340 58.888 -0.548 RESID 8 (C): CB 28.490 28.490 30.281 -1.791 RESID 9 (A): N 124.700 124.700 130.317 -5.617 RESID 9 (A): HA 4.790 4.790 5.302 -0.512 RESID 9 (A): C 177.400 177.400 176.016 1.384 RESID 9 (A): CA 52.070 52.070 50.504 1.566 RESID 9 (A): CB 20.629 20.629 20.975 -0.346 RESID 9 (A): H 7.960 7.960 8.307 -0.347 RESID 10 (V): N 120.124 120.124 122.681 -2.557 RESID 10 (V): HA 4.290 4.290 4.342 -0.052 RESID 10 (V): C 173.900 173.900 174.892 -0.992 RESID 10 (V): CA 61.550 61.550 61.241 0.309 RESID 10 (V): CB 34.900 34.900 33.715 1.185 RESID 10 (V): H 8.424 8.424 8.388 0.036 RESID 11 (Q): N 125.818 125.818 124.059 1.759 RESID 11 (Q): HA 5.560 5.560 5.319 0.241 RESID 11 (Q): C 175.400 175.400 175.361 0.039 RESID 11 (Q): CA 54.123 54.123 54.498 -0.375 RESID 11 (Q): CB 32.029 32.029 31.067 0.962 RESID 11 (Q): H 8.636 8.636 8.411 0.225 RESID 12 (V): N 119.106 119.106 118.307 0.799 RESID 12 (V): HA 4.630 4.630 4.373 0.257 RESID 12 (V): C 173.800 173.800 174.485 -0.685 RESID 12 (V): CA 59.800 59.800 59.465 0.335 RESID 12 (V): CB 35.711 35.711 33.922 1.789 RESID 12 (V): H 8.827 8.827 8.684 0.143 RESID 13 (K): N 121.700 121.700 120.901 0.799 RESID 13 (K): HA 5.200 5.200 5.436 -0.236 RESID 13 (K): C 175.030 175.030 175.415 -0.385 RESID 13 (K): CA 55.430 55.430 55.239 0.191 RESID 13 (K): CB 35.920 35.920 35.532 0.388 RESID 13 (K): H 8.234 8.234 8.439 -0.205 RESID 14 (L): N 119.100 119.100 123.566 -4.466 RESID 14 (L): HA 4.950 4.950 5.265 -0.315 RESID 14 (L): C 175.110 175.110 175.399 -0.289 RESID 14 (L): CA 53.357 53.357 53.287 0.070 RESID 14 (L): CB 46.921 46.921 45.861 1.060 RESID 14 (L): H 8.840 8.840 8.866 -0.026 RESID 15 (E): N 120.978 120.978 123.260 -2.282 RESID 15 (E): HA 4.990 4.990 5.328 -0.338 RESID 15 (E): C 173.800 173.800 175.229 -1.429 RESID 15 (E): CA 55.428 55.428 54.134 1.294 RESID 15 (E): CB 31.826 31.826 32.588 -0.762 RESID 15 (E): H 9.181 9.181 9.296 -0.115 RESID 16 (L): N 124.438 124.438 127.610 -3.172 RESID 16 (L): HA 5.110 5.110 5.285 -0.175 RESID 16 (L): C 174.700 174.700 176.090 -1.390 RESID 16 (L): CA 53.076 53.076 52.979 0.097 RESID 16 (L): CB 44.892 44.892 41.758 3.134 RESID 16 (L): H 8.891 8.891 8.036 0.855 RESID 17 (G): N 108.067 108.067 110.806 -2.739 RESID 17 (G): C 170.350 170.350 171.477 -1.127 RESID 17 (G): CA 46.984 46.984 44.590 2.394 RESID 17 (G): H 7.227 7.227 9.068 -1.841 RESID 18 (H): N 111.200 111.200 117.315 -6.115 RESID 18 (H): HA 5.620 5.620 5.219 0.401 RESID 18 (H): C 172.400 172.400 172.616 -0.216 RESID 18 (H): CA 54.940 54.940 54.875 0.065 RESID 18 (H): CB 34.160 34.160 32.668 1.492 RESID 18 (H): H 8.150 8.150 8.348 -0.198 RESID 19 (R): N 117.800 117.800 120.241 -2.441 RESID 19 (R): HA 5.100 5.100 5.429 -0.329 RESID 19 (R): C 175.800 175.800 174.532 1.268 RESID 19 (R): CA 53.500 53.500 53.873 -0.373 RESID 19 (R): CB 34.650 34.650 34.717 -0.067 RESID 19 (R): H 9.010 9.010 8.444 0.566 RESID 20 (A): N 120.390 120.390 124.381 -3.991 RESID 20 (A): HA 5.540 5.540 4.826 0.714 RESID 20 (A): C 175.800 175.800 175.576 0.224 RESID 20 (A): CA 51.590 51.590 50.823 0.767 RESID 20 (A): CB 23.750 23.750 21.760 1.990 RESID 20 (A): H 8.070 8.070 8.538 -0.468 RESID 21 (Q): N 121.790 121.790 123.854 -2.064 RESID 21 (Q): HA 5.230 5.230 5.076 0.154 RESID 21 (Q): CA 54.330 54.330 53.962 0.367 RESID 21 (Q): CB 32.900 32.900 32.750 0.150 RESID 21 (Q): H 9.240 9.240 8.464 0.776 RESID 22 (V): HA 3.630 3.630 4.377 -0.747 RESID 22 (V): C 176.500 176.500 175.274 1.226 RESID 22 (V): CA 63.030 63.030 60.488 2.542 RESID 22 (V): CB 31.600 31.600 34.347 -2.747 RESID 23 (R): N 127.840 127.840 128.158 -0.318 RESID 23 (R): HA 4.130 4.130 4.565 -0.435 RESID 23 (R): CA 56.200 56.200 55.291 0.909 RESID 23 (R): CB 32.150 32.150 30.777 1.373 RESID 23 (R): H 8.720 8.720 8.946 -0.226 RESID 24 (K): HA 4.040 4.040 4.160 -0.120 RESID 24 (K): C 176.960 176.960 176.300 0.660 RESID 24 (K): CA 58.800 58.800 58.083 0.717 RESID 24 (K): CB 32.060 32.060 32.636 -0.577 RESID 25 (K): N 115.870 115.870 119.051 -3.181 RESID 25 (K): HA 4.830 4.830 4.738 0.092 RESID 25 (K): CA 52.960 52.960 53.462 -0.502 RESID 25 (K): CB 35.080 35.080 33.633 1.447 RESID 25 (K): H 7.720 7.720 7.670 0.050 RESID 26 (P): HA 4.830 4.830 4.560 0.270 RESID 26 (P): C 177.400 177.400 176.940 0.460 RESID 26 (P): CA 62.650 62.650 63.081 -0.431 RESID 26 (P): CB 32.390 32.390 32.269 0.121 RESID 27 (T): N 111.270 111.270 114.545 -3.275 RESID 27 (T): HA 4.530 4.530 4.270 0.260 RESID 27 (T): C 177.300 177.300 176.995 0.305 RESID 27 (T): CA 61.300 61.300 61.321 -0.021 RESID 27 (T): CB 71.460 71.460 69.994 1.466 RESID 27 (T): H 8.380 8.380 8.209 0.171 RESID 28 (V): N 121.170 121.170 119.083 2.087 RESID 28 (V): HA 3.883 3.883 3.992 -0.109 RESID 28 (V): C 177.030 177.030 175.998 1.032 RESID 28 (V): CA 65.200 65.200 64.758 0.442 RESID 28 (V): CB 31.400 31.400 31.653 -0.253 RESID 28 (V): H 8.910 8.910 8.533 0.377 RESID 29 (E): N 116.800 116.800 120.791 -3.991 RESID 29 (E): HA 3.920 3.920 4.087 -0.167 RESID 29 (E): C 176.200 176.200 176.498 -0.298 RESID 29 (E): CA 57.250 57.250 55.623 1.627 RESID 29 (E): CB 28.170 28.170 28.638 -0.468 RESID 29 (E): H 7.990 7.990 7.984 0.006 RESID 30 (G): N 105.500 105.500 106.757 -1.257 RESID 30 (G): C 174.900 174.900 173.976 0.924 RESID 30 (G): CA 44.460 44.460 45.275 -0.815 RESID 30 (G): H 7.950 7.950 7.774 0.176 RESID 31 (F): N 119.300 119.300 119.023 0.277 RESID 31 (F): HA 4.760 4.760 4.934 -0.174 RESID 31 (F): C 176.400 176.400 176.279 0.121 RESID 31 (F): CA 55.900 55.900 54.365 1.535 RESID 31 (F): CB 35.500 35.500 39.253 -3.753 RESID 31 (F): H 7.520 7.520 7.657 -0.137 RESID 32 (T): N 112.300 112.300 116.198 -3.898 RESID 32 (T): HA 4.330 4.330 4.406 -0.076 RESID 32 (T): C 175.200 175.200 174.412 0.788 RESID 32 (T): CA 62.780 62.780 63.115 -0.335 RESID 32 (T): CB 70.350 70.350 69.698 0.652 RESID 32 (T): H 7.770 7.770 8.931 -1.161 RESID 33 (H): N 121.900 121.900 121.019 0.881 RESID 33 (H): HA 5.500 5.500 5.569 -0.069 RESID 33 (H): C 173.880 173.880 173.682 0.198 RESID 33 (H): CA 56.780 56.780 55.457 1.323 RESID 33 (H): CB 35.640 35.640 33.060 2.580 RESID 33 (H): H 9.110 9.110 8.812 0.298 RESID 34 (D): N 120.300 120.300 123.414 -3.114 RESID 34 (D): HA 5.400 5.400 5.400 0.000 RESID 34 (D): C 175.100 175.100 175.512 -0.412 RESID 34 (D): CA 53.310 53.310 53.494 -0.184 RESID 34 (D): CB 43.000 43.000 42.168 0.832 RESID 34 (D): H 8.810 8.810 8.997 -0.187 RESID 35 (W): N 119.800 119.800 122.504 -2.704 RESID 35 (W): HA 5.730 5.730 5.590 0.140 RESID 35 (W): C 174.900 174.900 173.670 1.230 RESID 35 (W): CA 54.900 54.900 54.311 0.589 RESID 35 (W): CB 34.670 34.670 32.769 1.901 RESID 35 (W): H 9.250 9.250 8.766 0.484 RESID 36 (M): N 120.980 120.980 123.803 -2.823 RESID 36 (M): HA 5.750 5.750 5.945 -0.195 RESID 36 (M): C 173.700 173.700 174.696 -0.996 RESID 36 (M): CA 54.830 54.830 53.850 0.980 RESID 36 (M): CB 35.220 35.220 36.171 -0.951 RESID 36 (M): H 9.080 9.080 8.614 0.466 RESID 37 (V): N 126.220 126.220 121.916 4.304 RESID 37 (V): HA 5.310 5.310 5.186 0.124 RESID 37 (V): C 172.300 172.300 174.432 -2.132 RESID 37 (V): CA 58.540 58.540 59.572 -1.032 RESID 37 (V): CB 35.070 35.070 33.345 1.725 RESID 37 (V): H 9.080 9.080 8.662 0.418 RESID 38 (F): N 120.640 120.640 118.785 1.855 RESID 38 (F): HA 5.970 5.970 6.035 -0.065 RESID 38 (F): C 172.960 172.960 173.546 -0.586 RESID 38 (F): CA 56.130 56.130 55.520 0.610 RESID 38 (F): CB 43.000 43.000 42.620 0.380 RESID 38 (F): H 8.320 8.320 8.848 -0.528 RESID 39 (V): N 116.500 116.500 117.678 -1.178 RESID 39 (V): HA 5.010 5.010 5.835 -0.825 RESID 39 (V): C 174.700 174.700 174.911 -0.211 RESID 39 (V): CA 61.640 61.640 60.144 1.496 RESID 39 (V): CB 35.400 35.400 34.954 0.446 RESID 39 (V): H 8.580 8.580 9.148 -0.568 RESID 40 (R): N 124.100 124.100 123.334 0.766 RESID 40 (R): HA 5.080 5.080 4.842 0.238 RESID 40 (R): C 173.800 173.800 175.387 -1.587 RESID 40 (R): CA 54.300 54.300 53.419 0.881 RESID 40 (R): CB 33.580 33.580 34.169 -0.588 RESID 40 (R): H 9.880 9.880 8.954 0.926 RESID 41 (G): N 107.640 107.640 107.962 -0.322 RESID 41 (G): CA 43.970 43.970 42.945 1.025 RESID 41 (G): H 8.910 8.910 8.028 0.882 RESID 42 (P): HA 4.490 4.490 4.465 0.025 RESID 42 (P): C 177.300 177.300 176.014 1.286 RESID 42 (P): CA 62.440 62.440 63.334 -0.894 RESID 42 (P): CB 32.110 32.110 31.344 0.766 RESID 43 (E): N 121.050 121.050 121.379 -0.329 RESID 43 (E): HA 3.790 3.790 3.991 -0.201 RESID 43 (E): C 176.110 176.110 175.515 0.595 RESID 43 (E): CA 57.850 57.850 57.529 0.321 RESID 43 (E): CB 27.850 27.850 26.669 1.181 RESID 43 (E): H 9.060 9.060 9.048 0.012 RESID 44 (H): N 114.100 114.100 113.098 1.002 RESID 44 (H): HA 4.351 4.351 4.129 0.222 RESID 44 (H): C 175.170 175.170 174.274 0.896 RESID 44 (H): CA 57.650 57.650 57.422 0.228 RESID 44 (H): CB 28.370 28.370 29.326 -0.956 RESID 44 (H): H 8.420 8.420 8.393 0.027 RESID 45 (S): N 115.540 115.540 115.921 -0.381 RESID 45 (S): HA 4.560 4.560 4.336 0.224 RESID 45 (S): C 173.700 173.700 173.504 0.196 RESID 45 (S): CA 58.710 58.710 59.795 -1.085 RESID 45 (S): CB 64.500 64.500 63.895 0.605 RESID 45 (S): H 7.870 7.870 7.525 0.345 RESID 46 (N): N 123.900 123.900 123.080 0.820 RESID 46 (N): HA 5.120 5.120 4.593 0.527 RESID 46 (N): C 176.300 176.300 175.966 0.334 RESID 46 (N): CA 52.690 52.690 53.455 -0.765 RESID 46 (N): CB 38.730 38.730 39.271 -0.541 RESID 46 (N): H 9.480 9.480 8.752 0.728 RESID 47 (I): N 115.240 115.240 119.992 -4.752 RESID 47 (I): HA 3.940 3.940 4.050 -0.110 RESID 47 (I): C 176.000 176.000 176.664 -0.664 RESID 47 (I): CA 63.200 63.200 61.292 1.908 RESID 47 (I): CB 36.700 36.700 37.205 -0.505 RESID 47 (I): H 8.170 8.170 8.354 -0.184 RESID 48 (Q): N 123.200 123.200 121.366 1.834 RESID 48 (Q): HA 4.280 4.280 4.052 0.228 RESID 48 (Q): C 175.670 175.670 177.015 -1.345 RESID 48 (Q): CA 57.900 57.900 58.651 -0.751 RESID 48 (Q): CB 26.990 26.990 28.240 -1.250 RESID 48 (Q): H 8.850 8.850 8.203 0.647 RESID 49 (H): N 115.400 115.400 116.607 -1.207 RESID 49 (H): HA 4.570 4.570 4.333 0.237 RESID 49 (H): C 176.380 176.380 177.165 -0.785 RESID 49 (H): CA 58.750 58.750 59.197 -0.447 RESID 49 (H): CB 31.620 31.620 30.148 1.472 RESID 49 (H): H 7.400 7.400 7.974 -0.574 RESID 50 (F): N 109.800 109.800 112.482 -2.682 RESID 50 (F): HA 5.230 5.230 4.849 0.381 RESID 50 (F): C 173.800 173.800 174.807 -1.007 RESID 50 (F): CA 56.660 56.660 57.195 -0.535 RESID 50 (F): CB 41.000 41.000 40.008 0.992 RESID 50 (F): H 7.570 7.570 7.457 0.113 RESID 51 (V): N 127.810 127.810 121.295 6.515 RESID 51 (V): HA 4.370 4.370 4.627 -0.257 RESID 51 (V): C 174.500 174.500 175.545 -1.045 RESID 51 (V): CA 63.000 63.000 62.848 0.152 RESID 51 (V): CB 33.280 33.280 32.676 0.604 RESID 51 (V): H 7.810 7.810 8.050 -0.240 RESID 52 (E): N 130.700 130.700 129.367 1.333 RESID 52 (E): HA 3.980 3.980 4.486 -0.506 RESID 52 (E): C 175.400 175.400 175.333 0.067 RESID 52 (E): CA 58.000 58.000 57.312 0.688 RESID 52 (E): CB 31.580 31.580 31.938 -0.358 RESID 52 (E): H 9.380 9.380 9.142 0.238 RESID 53 (K): N 109.200 109.200 115.178 -5.978 RESID 53 (K): HA 4.800 4.800 4.902 -0.102 RESID 53 (K): C 172.300 172.300 174.641 -2.341 RESID 53 (K): CA 54.840 54.840 54.748 0.092 RESID 53 (K): CB 34.250 34.250 36.153 -1.903 RESID 53 (K): H 7.190 7.190 7.495 -0.305 RESID 54 (V): N 120.380 120.380 118.653 1.727 RESID 54 (V): HA 4.770 4.770 4.784 -0.014 RESID 54 (V): C 173.600 173.600 173.904 -0.304 RESID 54 (V): CA 61.040 61.040 60.112 0.928 RESID 54 (V): CB 34.700 34.700 35.941 -1.240 RESID 54 (V): H 8.450 8.450 8.339 0.111 RESID 55 (V): N 126.920 126.920 121.722 5.198 RESID 55 (V): HA 4.700 4.700 5.294 -0.594 RESID 55 (V): C 173.800 173.800 173.446 0.354 RESID 55 (V): CA 60.870 60.870 59.534 1.336 RESID 55 (V): CB 34.100 34.100 35.856 -1.756 RESID 55 (V): H 9.260 9.260 8.584 0.676 RESID 56 (F): N 126.130 126.130 127.422 -1.292 RESID 56 (F): HA 4.722 4.722 4.911 -0.189 RESID 56 (F): C 174.000 174.000 175.031 -1.031 RESID 56 (F): CA 56.580 56.580 56.036 0.544 RESID 56 (F): CB 40.890 40.890 40.343 0.547 RESID 56 (F): H 9.290 9.290 9.371 -0.081 RESID 57 (H): N 124.180 124.180 125.216 -1.036 RESID 57 (H): HA 4.800 4.800 4.794 0.006 RESID 57 (H): C 174.700 174.700 175.132 -0.432 RESID 57 (H): CA 55.320 55.320 56.810 -1.490 RESID 57 (H): CB 30.100 30.100 27.945 2.155 RESID 57 (H): H 8.690 8.690 8.340 0.350 RESID 58 (L): N 122.050 122.050 124.521 -2.471 RESID 58 (L): HA 4.310 4.310 4.420 -0.110 RESID 58 (L): C 174.400 174.400 177.181 -2.781 RESID 58 (L): CA 55.410 55.410 54.761 0.649 RESID 58 (L): CB 41.160 41.160 42.560 -1.400 RESID 58 (L): H 9.050 9.050 8.510 0.540 RESID 59 (H): N 118.510 118.510 118.214 0.296 RESID 59 (H): C 175.300 175.300 176.647 -1.347 RESID 59 (H): CA 59.110 59.110 55.357 3.753 RESID 59 (H): CB 30.930 30.930 30.522 0.408 RESID 59 (H): H 5.160 5.160 7.799 -2.639 RESID 60 (E): N 122.190 122.190 125.930 -3.740 RESID 60 (E): HA 3.960 3.960 4.053 -0.093 RESID 60 (E): C 175.130 175.130 177.124 -1.994 RESID 60 (E): CA 59.010 59.010 59.346 -0.336 RESID 60 (E): CB 28.820 28.820 28.638 0.182 RESID 60 (E): H 7.960 7.960 8.692 -0.732 RESID 61 (S): N 116.940 116.940 112.723 4.217 RESID 61 (S): HA 4.200 4.200 4.381 -0.181 RESID 61 (S): CA 60.010 60.010 58.764 1.246 RESID 61 (S): CB 63.140 63.140 63.505 -0.366 RESID 61 (S): H 8.540 8.540 8.045 0.495 RESID 62 (F): N 123.700 123.700 122.664 1.036 RESID 62 (F): HA 4.590 4.590 4.708 -0.118 RESID 62 (F): CA 57.400 57.400 56.056 1.344 RESID 62 (F): CB 38.400 38.400 38.944 -0.543 RESID 62 (F): H 8.640 8.640 8.152 0.488 RESID 63 (P): HA 4.410 4.410 4.481 -0.072 RESID 63 (P): C 176.400 176.400 175.886 0.514 RESID 63 (P): CA 62.600 62.600 63.473 -0.873 RESID 63 (P): CB 31.860 31.860 31.804 0.056 RESID 64 (R): N 116.840 116.840 121.161 -4.321 RESID 64 (R): HA 4.100 4.100 4.133 -0.033 RESID 64 (R): CA 55.610 55.610 56.013 -0.403 RESID 64 (R): CB 28.830 28.830 28.233 0.597 RESID 64 (R): H 8.890 8.890 8.460 0.430 RESID 65 (P): HA 3.990 3.990 4.344 -0.354 RESID 65 (P): C 175.800 175.800 176.985 -1.185 RESID 65 (P): CA 65.810 65.810 63.941 1.869 RESID 65 (P): CB 31.880 31.880 32.070 -0.190 RESID 66 (K): N 119.035 119.035 119.600 -0.565 RESID 66 (K): HA 4.610 4.610 4.442 0.168 RESID 66 (K): C 175.400 175.400 175.659 -0.259 RESID 66 (K): CA 55.453 55.453 55.683 -0.230 RESID 66 (K): CB 31.730 31.730 32.101 -0.371 RESID 66 (K): H 7.630 7.630 7.927 -0.297 RESID 67 (R): N 127.394 127.394 128.235 -0.841 RESID 67 (R): HA 4.740 4.740 4.627 0.113 RESID 67 (R): C 174.500 174.500 174.982 -0.482 RESID 67 (R): CA 52.800 52.800 52.700 0.100 RESID 67 (R): CB 29.714 29.714 30.084 -0.370 RESID 67 (R): H 8.855 8.855 8.491 0.364 RESID 68 (V): N 124.388 124.388 120.345 4.043 RESID 68 (V): HA 4.580 4.580 5.453 -0.873 RESID 68 (V): C 176.850 176.850 176.028 0.822 RESID 68 (V): CA 62.073 62.073 60.376 1.697 RESID 68 (V): CB 33.604 33.604 33.616 -0.012 RESID 68 (V): H 8.681 8.681 8.303 0.378 RESID 69 (C): N 127.080 127.080 127.771 -0.691 RESID 69 (C): HA 5.070 5.070 4.835 0.235 RESID 69 (C): CA 58.346 58.346 58.721 -0.375 RESID 69 (C): CB 30.170 30.170 29.433 0.737 RESID 69 (C): H 9.455 9.455 8.962 0.493 RESID 70 (K): N 125.480 125.480 123.796 1.684 RESID 70 (K): HA 4.490 4.490 4.600 -0.110 RESID 70 (K): C 174.300 174.300 176.507 -2.207 RESID 70 (K): CA 57.360 57.360 57.205 0.155 RESID 70 (K): CB 33.170 33.170 33.612 -0.442 RESID 70 (K): H 9.050 9.050 8.815 0.235 RESID 71 (D): N 116.940 116.940 121.118 -4.178 RESID 71 (D): HA 5.100 5.100 4.766 0.334 RESID 71 (D): CA 51.080 51.080 52.377 -1.297 RESID 71 (D): CB 43.380 43.380 39.773 3.607 RESID 71 (D): H 7.620 7.620 8.001 -0.381 RESID 72 (P): HA 3.260 3.260 4.225 -0.965 RESID 72 (P): CA 60.650 60.650 62.861 -2.211 RESID 72 (P): CB 30.040 30.040 30.756 -0.716 RESID 73 (P): HA 4.100 4.100 3.923 0.177 RESID 73 (P): C 174.700 174.700 176.285 -1.585 RESID 73 (P): CA 61.690 61.690 63.770 -2.080 RESID 73 (P): CB 34.040 34.040 31.512 2.528 RESID 74 (Y): N 125.400 125.400 124.866 0.534 RESID 74 (Y): HA 4.850 4.850 4.388 0.462 RESID 74 (Y): C 172.900 172.900 175.411 -2.511 RESID 74 (Y): CA 55.670 55.670 59.147 -3.477 RESID 74 (Y): CB 35.400 35.400 36.691 -1.291 RESID 74 (Y): H 8.960 8.960 8.209 0.751 RESID 75 (K): N 121.400 121.400 119.960 1.440 RESID 75 (K): HA 5.590 5.590 5.592 -0.002 RESID 75 (K): C 173.800 173.800 175.050 -1.250 RESID 75 (K): CA 54.650 54.650 54.095 0.555 RESID 75 (K): CB 35.890 35.890 37.195 -1.305 RESID 75 (K): H 7.670 7.670 8.094 -0.424 RESID 76 (V): N 119.800 119.800 122.369 -2.569 RESID 76 (V): HA 3.890 3.890 4.287 -0.397 RESID 76 (V): C 173.900 173.900 174.362 -0.462 RESID 76 (V): CA 61.730 61.730 60.362 1.368 RESID 76 (V): CB 35.540 35.540 35.103 0.437 RESID 76 (V): H 8.180 8.180 8.658 -0.478 RESID 77 (E): N 126.190 126.190 126.134 0.056 RESID 77 (E): HA 4.950 4.950 4.895 0.055 RESID 77 (E): C 174.700 174.700 175.212 -0.512 RESID 77 (E): CA 54.940 54.940 54.794 0.146 RESID 77 (E): CB 31.550 31.550 30.902 0.647 RESID 77 (E): H 8.270 8.270 8.623 -0.353 RESID 78 (E): N 126.180 126.180 125.141 1.039 RESID 78 (E): HA 4.450 4.450 4.556 -0.106 RESID 78 (E): C 175.400 175.400 173.933 1.467 RESID 78 (E): CA 54.000 54.000 54.158 -0.158 RESID 78 (E): CB 37.100 37.100 33.530 3.570 RESID 78 (E): H 7.870 7.870 7.922 -0.052 RESID 79 (S): N 112.109 112.109 114.982 -2.873 RESID 79 (S): HA 5.560 5.560 5.596 -0.036 RESID 79 (S): C 172.490 172.490 173.503 -1.013 RESID 79 (S): CA 57.754 57.754 56.238 1.516 RESID 79 (S): CB 65.861 65.861 65.675 0.186 RESID 79 (S): H 7.714 7.714 8.395 -0.681 RESID 80 (G): N 106.048 106.048 110.808 -4.760 RESID 80 (G): C 172.630 172.630 172.057 0.573 RESID 80 (G): CA 45.700 45.700 45.231 0.469 RESID 80 (G): H 8.828 8.828 8.892 -0.064 RESID 81 (Y): N 115.280 115.280 115.950 -0.670 RESID 81 (Y): HA 5.680 5.680 5.419 0.261 RESID 81 (Y): C 174.100 174.100 174.415 -0.315 RESID 81 (Y): CA 55.500 55.500 57.013 -1.513 RESID 81 (Y): CB 41.000 41.000 40.696 0.304 RESID 81 (Y): H 8.770 8.770 8.014 0.756 RESID 82 (A): N 122.350 122.350 122.838 -0.488 RESID 82 (A): HA 4.440 4.440 4.463 -0.023 RESID 82 (A): CA 51.040 51.040 51.451 -0.411 RESID 82 (A): CB 22.400 22.400 20.732 1.668 RESID 82 (A): H 7.160 7.160 7.257 -0.097 RESID 83 (G): N 107.100 107.100 108.924 -1.824 RESID 83 (G): C 172.500 172.500 173.169 -0.669 RESID 83 (G): CA 44.610 44.610 44.058 0.552 RESID 83 (G): H 8.220 8.220 8.330 -0.110 RESID 84 (F): N 111.660 111.660 113.581 -1.921 RESID 84 (F): HA 4.690 4.690 4.436 0.254 RESID 84 (F): C 172.460 172.460 173.049 -0.589 RESID 84 (F): CA 56.500 56.500 56.032 0.468 RESID 84 (F): CB 38.580 38.580 39.304 -0.724 RESID 84 (F): H 7.700 7.700 8.119 -0.419 RESID 85 (I): N 117.810 117.810 121.127 -3.317 RESID 85 (I): HA 4.310 4.310 3.958 0.352 RESID 85 (I): CA 59.340 59.340 61.108 -1.768 RESID 85 (I): CB 35.260 35.260 36.711 -1.450 RESID 85 (I): H 8.340 8.340 8.234 0.106 RESID 86 (L): N 108.130 108.130 129.110 -20.980 RESID 86 (L): HA 4.980 4.980 4.948 0.032 RESID 86 (L): CA 53.200 53.200 50.798 2.402 RESID 86 (L): CB 45.300 45.300 45.041 0.259 RESID 86 (L): H 9.900 9.900 8.670 1.230 RESID 87 (P): HA 5.100 5.100 4.492 0.608 RESID 87 (P): C 175.340 175.340 175.705 -0.365 RESID 87 (P): CA 63.110 63.110 63.057 0.053 RESID 87 (P): CB 31.560 31.560 31.256 0.304 RESID 88 (I): N 126.000 126.000 126.961 -0.961 RESID 88 (I): HA 4.790 4.790 4.495 0.295 RESID 88 (I): C 176.100 176.100 175.063 1.037 RESID 88 (I): CA 60.560 60.560 60.447 0.114 RESID 88 (I): CB 42.000 42.000 39.453 2.547 RESID 88 (I): H 9.380 9.380 8.513 0.867 RESID 89 (E): N 123.900 123.900 128.056 -4.156 RESID 89 (E): HA 5.200 5.200 5.196 0.004 RESID 89 (E): C 173.800 173.800 175.441 -1.641 RESID 89 (E): CA 53.970 53.970 54.282 -0.312 RESID 89 (E): CB 34.380 34.380 31.979 2.401 RESID 89 (E): H 9.320 9.320 8.610 0.710 RESID 90 (V): N 123.980 123.980 124.562 -0.582 RESID 90 (V): HA 4.160 4.160 3.843 0.317 RESID 90 (V): C 174.800 174.800 174.405 0.395 RESID 90 (V): CA 61.390 61.390 61.781 -0.391 RESID 90 (V): CB 32.490 32.490 32.623 -0.133 RESID 90 (V): H 8.630 8.630 8.030 0.600 RESID 91 (Y): N 124.230 124.230 126.525 -2.295 RESID 91 (Y): HA 4.660 4.660 4.835 -0.175 RESID 91 (Y): C 176.800 176.800 175.520 1.280 RESID 91 (Y): CA 56.700 56.700 57.139 -0.439 RESID 91 (Y): CB 40.240 40.240 39.538 0.702 RESID 91 (Y): H 8.640 8.640 8.882 -0.242 RESID 92 (F): N 121.200 121.200 122.424 -1.224 RESID 92 (F): HA 5.660 5.660 5.256 0.404 RESID 92 (F): CA 56.510 56.510 55.327 1.183 RESID 92 (F): CB 42.000 42.000 42.323 -0.323 RESID 92 (F): H 8.750 8.750 8.961 -0.211 RESID 93 (K): N 123.450 123.450 123.036 0.414 RESID 93 (K): HA 4.600 4.600 4.511 0.089 RESID 93 (K): C 174.200 174.200 175.547 -1.347 RESID 93 (K): CA 55.180 55.180 55.928 -0.748 RESID 93 (K): CB 31.680 31.680 31.523 0.157 RESID 93 (K): H 8.560 8.560 8.952 -0.392 RESID 94 (N): N 118.800 118.800 122.908 -4.108 RESID 94 (N): HA 4.440 4.440 4.918 -0.477 RESID 94 (N): CA 51.210 51.210 52.639 -1.429 RESID 94 (N): CB 39.800 39.800 41.407 -1.607 RESID 94 (N): H 7.820 7.820 7.975 -0.155 RESID 95 (K): HA 4.330 4.330 4.445 -0.115 RESID 95 (K): C 175.800 175.800 176.154 -0.354 RESID 95 (K): CA 56.210 56.210 56.444 -0.234 RESID 95 (K): CB 33.010 33.010 33.108 -0.098 RESID 96 (E): N 118.330 118.330 118.784 -0.454 RESID 96 (E): HA 4.510 4.510 4.299 0.211 RESID 96 (E): C 173.200 173.200 176.000 -2.800 RESID 96 (E): CA 54.100 54.100 54.886 -0.786 RESID 96 (E): CB 31.470 31.470 30.675 0.795 RESID 96 (E): H 7.120 7.120 7.416 -0.296 RESID 97 (E): N 115.630 115.630 119.633 -4.003 RESID 97 (E): HA 4.430 4.430 4.050 0.380 RESID 97 (E): CA 54.860 54.860 56.578 -1.718 RESID 97 (E): CB 29.270 29.270 28.679 0.591 RESID 97 (E): H 8.060 8.060 8.614 -0.554 RESID 98 (P): HA 5.000 5.000 4.230 0.770 RESID 98 (P): C 175.900 175.900 176.829 -0.929 RESID 98 (P): CA 62.160 62.160 64.106 -1.946 RESID 98 (P): CB 34.000 34.000 31.897 2.103 RESID 99 (R): N 122.800 122.800 120.299 2.501 RESID 99 (R): HA 4.630 4.630 4.486 0.144 RESID 99 (R): C 175.800 175.800 175.560 0.240 RESID 99 (R): CA 56.200 56.200 55.721 0.479 RESID 99 (R): CB 30.410 30.410 30.466 -0.056 RESID 99 (R): H 8.602 8.602 8.652 -0.050 RESID 100 (K): N 113.220 113.220 116.290 -3.070 RESID 100 (K): HA 4.940 4.940 4.946 -0.006 RESID 100 (K): C 174.100 174.100 174.651 -0.551 RESID 100 (K): CA 53.391 53.391 54.112 -0.721 RESID 100 (K): CB 34.720 34.720 35.626 -0.906 RESID 100 (K): H 7.650 7.650 7.328 0.322 RESID 101 (V): N 116.230 116.230 117.371 -1.141 RESID 101 (V): HA 4.270 4.270 4.434 -0.164 RESID 101 (V): C 171.600 171.600 173.321 -1.721 RESID 101 (V): CA 60.260 60.260 59.244 1.016 RESID 101 (V): CB 35.180 35.180 35.609 -0.429 RESID 101 (V): H 8.120 8.120 8.132 -0.012 RESID 102 (R): N 124.980 124.980 123.974 1.006 RESID 102 (R): HA 5.160 5.160 4.901 0.259 RESID 102 (R): C 174.340 174.340 174.978 -0.638 RESID 102 (R): CA 53.750 53.750 54.903 -1.153 RESID 102 (R): CB 33.350 33.350 31.952 1.398 RESID 102 (R): H 7.930 7.930 8.097 -0.167 RESID 103 (F): N 124.590 124.590 126.290 -1.700 RESID 103 (F): HA 4.792 4.792 4.736 0.056 RESID 103 (F): C 174.280 174.280 174.686 -0.406 RESID 103 (F): CA 55.480 55.480 54.641 0.840 RESID 103 (F): CB 42.250 42.250 39.917 2.333 RESID 103 (F): H 9.390 9.390 9.115 0.275 RESID 104 (D): N 124.700 124.700 124.982 -0.282 RESID 104 (D): HA 4.799 4.799 4.496 0.303 RESID 104 (D): C 174.500 174.500 174.505 -0.005 RESID 104 (D): CA 54.390 54.390 54.197 0.193 RESID 104 (D): CB 40.230 40.230 40.450 -0.220 RESID 104 (D): H 9.010 9.010 8.943 0.067 RESID 105 (Y): N 129.840 129.840 123.899 5.941 RESID 105 (Y): HA 4.070 4.070 4.677 -0.607 RESID 105 (Y): C 173.100 173.100 173.167 -0.067 RESID 105 (Y): CA 58.680 58.680 56.864 1.817 RESID 105 (Y): CB 41.850 41.850 42.251 -0.401 RESID 105 (Y): H 8.140 8.140 8.069 0.071 RESID 106 (D): N 126.800 126.800 127.846 -1.046 RESID 106 (D): HA 4.220 4.220 4.382 -0.162 RESID 106 (D): C 172.900 172.900 174.542 -1.642 RESID 106 (D): CA 53.510 53.510 53.345 0.165 RESID 106 (D): CB 39.500 39.500 41.117 -1.617 RESID 106 (D): H 7.730 7.730 8.383 -0.653 RESID 107 (L): N 132.150 132.150 127.963 4.187 RESID 107 (L): HA 2.840 2.840 3.445 -0.605 RESID 107 (L): C 172.100 172.100 174.843 -2.743 RESID 107 (L): CA 53.200 53.200 54.142 -0.942 RESID 107 (L): CB 39.240 39.240 40.830 -1.590 RESID 107 (L): H 7.770 7.770 7.564 0.206 RESID 108 (F): N 118.960 118.960 122.960 -4.000 RESID 108 (F): HA 4.690 4.690 4.912 -0.222 RESID 108 (F): C 174.300 174.300 173.570 0.730 RESID 108 (F): CA 54.690 54.690 55.032 -0.342 RESID 108 (F): CB 40.290 40.290 40.944 -0.654 RESID 108 (F): H 6.060 6.060 7.206 -1.146 RESID 109 (L): N 118.900 118.900 118.793 0.107 RESID 109 (L): HA 4.400 4.400 4.575 -0.175 RESID 109 (L): CA 52.160 52.160 53.064 -0.904 RESID 109 (L): CB 43.080 43.080 44.673 -1.593 RESID 109 (L): H 8.388 8.388 8.342 0.046 RESID 111 (L): HA 4.440 4.440 4.569 -0.129 RESID 111 (L): C 177.300 177.300 177.137 0.163 RESID 111 (L): CA 54.220 54.220 54.471 -0.251 RESID 111 (L): CB 43.870 43.870 42.916 0.954 RESID 112 (E): N 120.660 120.660 123.763 -3.103 RESID 112 (E): HA 4.170 4.170 4.074 0.096 RESID 112 (E): CA 58.460 58.460 58.070 0.390 RESID 112 (E): CB 29.190 29.190 29.187 0.003 RESID 112 (E): H 8.780 8.780 8.892 -0.112 RESID 113 (G): C 173.900 173.900 173.538 0.362 RESID 113 (G): CA 44.950 44.950 44.801 0.149 RESID 114 (H): N 120.890 120.890 120.159 0.731 RESID 114 (H): HA 4.906 4.906 4.962 -0.056 RESID 114 (H): CA 54.770 54.770 53.463 1.307 RESID 114 (H): CB 30.590 30.590 31.993 -1.403 RESID 114 (H): H 7.934 7.934 7.914 0.020 RESID 115 (P): HA 4.800 4.800 4.229 0.571 RESID 115 (P): CA 62.090 62.090 61.868 0.222 RESID 115 (P): CB 30.680 30.680 31.096 -0.416 RESID 116 (P): HA 4.210 4.210 4.931 -0.721 RESID 116 (P): C 176.600 176.600 176.256 0.344 RESID 116 (P): CB 32.300 32.300 32.604 -0.304 RESID 117 (V): N 127.480 127.480 119.804 7.676 RESID 117 (V): HA 3.790 3.790 4.356 -0.566 RESID 117 (V): CA 62.700 62.700 61.039 1.661 RESID 117 (V): CB 33.200 33.200 34.239 -1.039 RESID 117 (V): H 8.890 8.890 8.128 0.762 RESID 118 (N): HA 4.990 4.990 5.228 -0.238 RESID 118 (N): C 172.700 172.700 173.829 -1.129 RESID 118 (N): CA 53.360 53.360 52.862 0.498 RESID 118 (N): CB 39.200 39.200 40.000 -0.800 RESID 119 (H): N 124.930 124.930 126.092 -1.162 RESID 119 (H): HA 4.820 4.820 5.058 -0.238 RESID 119 (H): C 173.500 173.500 173.052 0.448 RESID 119 (H): CA 56.970 56.970 55.153 1.817 RESID 119 (H): CB 34.270 34.270 33.370 0.900 RESID 119 (H): H 8.790 8.790 8.303 0.487 RESID 120 (L): N 128.280 128.280 125.199 3.081 RESID 120 (L): HA 4.950 4.950 4.901 0.049 RESID 120 (L): C 174.030 174.030 175.958 -1.928 RESID 120 (L): CA 54.000 54.000 53.312 0.688 RESID 120 (L): CB 46.600 46.600 44.892 1.708 RESID 120 (L): H 7.460 7.460 8.253 -0.793 RESID 121 (R): N 128.060 128.060 121.482 6.578 RESID 121 (R): HA 4.640 4.640 4.647 -0.007 RESID 121 (R): C 173.400 173.400 174.770 -1.370 RESID 121 (R): CA 54.360 54.360 54.188 0.173 RESID 121 (R): CB 34.260 34.260 33.219 1.041 RESID 121 (R): H 9.860 9.860 8.968 0.892 RESID 122 (C): N 125.290 125.290 121.009 4.281 RESID 122 (C): HA 5.020 5.020 5.123 -0.103 RESID 122 (C): C 174.600 174.600 174.352 0.248 RESID 122 (C): CA 58.290 58.290 56.563 1.727 RESID 122 (C): CB 28.030 28.030 28.172 -0.141 RESID 122 (C): H 8.835 8.835 8.655 0.180 RESID 123 (E): N 125.920 125.920 124.973 0.947 RESID 123 (E): HA 4.680 4.680 4.395 0.285 RESID 123 (E): C 174.500 174.500 175.554 -1.054 RESID 123 (E): CA 54.420 54.420 54.291 0.129 RESID 123 (E): CB 32.583 32.583 31.511 1.073 RESID 123 (E): H 8.970 8.970 8.887 0.083 RESID 124 (K): N 121.837 121.837 122.345 -0.508 RESID 124 (K): HA 4.960 4.960 4.975 -0.015 RESID 124 (K): C 175.700 175.700 176.136 -0.436 RESID 124 (K): CA 55.357 55.357 54.894 0.463 RESID 124 (K): CB 34.189 34.189 34.182 0.007 RESID 124 (K): H 8.652 8.652 8.376 0.276 RESID 125 (L): N 127.000 127.000 128.699 -1.699 RESID 125 (L): HA 4.650 4.650 4.548 0.102 RESID 125 (L): C 175.110 175.110 175.207 -0.097 RESID 125 (L): CA 53.854 53.854 53.893 -0.039 RESID 125 (L): CB 44.267 44.267 43.368 0.899 RESID 125 (L): H 9.175 9.175 9.152 0.023 RESID 126 (T): N 117.779 117.779 120.174 -2.395 RESID 126 (T): HA 4.650 4.650 4.639 0.011 RESID 126 (T): C 173.200 173.200 173.563 -0.363 RESID 126 (T): CA 62.036 62.036 61.704 0.332 RESID 126 (T): CB 70.284 70.284 69.885 0.399 RESID 126 (T): H 8.331 8.331 8.379 -0.048 RESID 127 (F): N 126.576 126.576 126.538 0.038 RESID 127 (F): HA 4.590 4.590 4.766 -0.176 RESID 127 (F): C 174.860 174.860 174.260 0.600 RESID 127 (F): CA 56.864 56.864 55.364 1.500 RESID 127 (F): CB 39.000 39.000 39.674 -0.674 RESID 127 (F): H 9.051 9.051 8.988 0.063 RESID 128 (N): N 123.040 123.040 121.888 1.152 RESID 128 (N): HA 4.620 4.620 4.691 -0.071 RESID 128 (N): CA 54.480 54.480 53.239 1.241 RESID 128 (N): CB 39.460 39.460 38.969 0.491 RESID 128 (N): H 8.880 8.880 8.844 0.036 RESID 129 (N): HA 4.760 4.760 4.537 0.223 RESID 129 (N): CA 52.900 52.900 53.635 -0.735 RESID 129 (N): CB 38.730 38.730 36.807 1.923 RESID 130 (P): HA 4.790 4.790 4.558 0.232 RESID 130 (P): C 177.470 177.470 176.903 0.567 RESID 130 (P): CA 62.574 62.574 62.436 0.138 RESID 130 (P): CB 32.310 32.310 32.579 -0.269 RESID 131 (T): N 113.400 113.400 111.491 1.909 RESID 131 (T): HA 4.300 4.300 4.297 0.003 RESID 131 (T): C 175.200 175.200 175.661 -0.461 RESID 131 (T): CA 62.200 62.200 61.491 0.709 RESID 131 (T): CB 70.600 70.600 70.178 0.422 RESID 131 (T): H 8.950 8.950 8.246 0.704 RESID 132 (E): N 122.199 122.199 124.424 -2.225 RESID 132 (E): HA 4.010 4.010 3.931 0.079 RESID 132 (E): C 178.700 178.700 178.166 0.534 RESID 132 (E): CA 60.294 60.294 60.860 -0.566 RESID 132 (E): CB 29.161 29.161 29.525 -0.364 RESID 132 (E): H 8.932 8.932 9.061 -0.129 RESID 133 (D): N 116.324 116.324 117.721 -1.397 RESID 133 (D): HA 4.330 4.330 4.380 -0.050 RESID 133 (D): C 177.800 177.800 178.374 -0.574 RESID 133 (D): CA 57.360 57.360 56.775 0.585 RESID 133 (D): CB 41.823 41.823 39.935 1.888 RESID 133 (D): H 8.490 8.490 8.783 -0.293 RESID 134 (F): N 119.914 119.914 122.400 -2.486 RESID 134 (F): HA 4.610 4.610 4.172 0.438 RESID 134 (F): C 177.300 177.300 177.049 0.251 RESID 134 (F): CA 59.538 59.538 60.438 -0.900 RESID 134 (F): CB 39.200 39.200 39.257 -0.057 RESID 134 (F): H 7.787 7.787 7.536 0.251 RESID 135 (R): N 119.794 119.794 120.364 -0.570 RESID 135 (R): HA 3.350 3.350 3.759 -0.409 RESID 135 (R): C 177.370 177.370 178.094 -0.724 RESID 135 (R): CA 60.376 60.376 60.141 0.235 RESID 135 (R): CB 30.396 30.396 29.990 0.406 RESID 135 (R): H 9.087 9.087 8.188 0.899 RESID 136 (R): N 114.554 114.554 118.640 -4.086 RESID 136 (R): HA 3.820 3.820 3.991 -0.171 RESID 136 (R): C 178.950 178.950 178.666 0.284 RESID 136 (R): CA 59.300 59.300 59.488 -0.188 RESID 136 (R): CB 30.217 30.217 30.001 0.216 RESID 136 (R): H 7.747 7.747 8.057 -0.310 RESID 137 (K): N 118.298 118.298 119.171 -0.873 RESID 137 (K): HA 3.900 3.900 3.995 -0.095 RESID 137 (K): C 177.980 177.980 178.863 -0.883 RESID 137 (K): CA 60.395 60.395 59.429 0.966 RESID 137 (K): CB 32.447 32.447 32.284 0.163 RESID 137 (K): H 7.154 7.154 7.482 -0.328 RESID 138 (L): N 117.159 117.159 119.122 -1.963 RESID 138 (L): HA 3.420 3.420 3.790 -0.370 RESID 138 (L): C 179.100 179.100 178.721 0.379 RESID 138 (L): CA 57.231 57.231 57.217 0.014 RESID 138 (L): CB 42.328 42.328 41.578 0.750 RESID 138 (L): H 7.709 7.709 7.766 -0.057 RESID 139 (L): N 115.158 115.158 117.259 -2.101 RESID 139 (L): HA 4.150 4.150 4.092 0.058 RESID 139 (L): C 177.600 177.600 178.570 -0.970 RESID 139 (L): CA 55.529 55.529 56.830 -1.301 RESID 139 (L): CB 41.744 41.744 41.870 -0.126 RESID 139 (L): H 7.507 7.507 8.271 -0.764 RESID 140 (K): N 120.256 120.256 119.322 0.934 RESID 140 (K): HA 4.110 4.110 4.037 0.073 RESID 140 (K): C 175.800 175.800 177.249 -1.449 RESID 140 (K): CA 57.052 57.052 57.465 -0.413 RESID 140 (K): CB 32.646 32.646 32.661 -0.015 RESID 140 (K): H 7.304 7.304 7.652 -0.348 N HA C CA CB H RESID 5 (A): 1.891 -0.081 ----- 0.820 1.437 0.239 RESID 6 (S): ----- 0.139 ----- -0.392 -0.303 ----- RESID 7 (S): ----- -0.615 ----- -0.398 -0.187 ----- RESID 8 (C): ----- -0.060 1.164 -0.548 -1.791 ----- RESID 9 (A): -5.617 -0.512 1.384 1.566 -0.346 -0.347 RESID 10 (V): -2.557 -0.052 -0.992 0.309 1.185 0.036 RESID 11 (Q): 1.759 0.241 0.039 -0.375 0.962 0.225 RESID 12 (V): 0.799 0.257 -0.685 0.335 1.789 0.143 RESID 13 (K): 0.799 -0.236 -0.385 0.191 0.388 -0.205 RESID 14 (L): -4.466 -0.315 -0.289 0.070 1.060 -0.026 RESID 15 (E): -2.282 -0.338 -1.429 1.294 -0.762 -0.115 RESID 16 (L): -3.172 -0.175 -1.390 0.097 3.134 0.855 RESID 17 (G): -2.739 ----- -1.127 2.394 ----- -1.841 RESID 18 (H): -6.115 0.401 -0.216 0.065 1.492 -0.198 RESID 19 (R): -2.441 -0.329 1.268 -0.373 -0.067 0.566 RESID 20 (A): -3.991 0.714 0.224 0.767 1.990 -0.468 RESID 21 (Q): -2.064 0.154 ----- 0.367 0.150 0.776 RESID 22 (V): ----- -0.747 1.226 2.542 -2.747 ----- RESID 23 (R): -0.318 -0.435 ----- 0.909 1.373 -0.226 RESID 24 (K): ----- -0.120 0.660 0.717 -0.577 ----- RESID 25 (K): -3.181 0.092 ----- -0.502 1.447 0.050 RESID 26 (P): ----- 0.270 0.460 -0.431 0.121 ----- RESID 27 (T): -3.275 0.260 0.305 -0.021 1.466 0.171 RESID 28 (V): 2.087 -0.109 1.032 0.442 -0.253 0.377 RESID 29 (E): -3.991 -0.167 -0.298 1.627 -0.468 0.006 RESID 30 (G): -1.257 ----- 0.924 -0.815 ----- 0.176 RESID 31 (F): 0.277 -0.174 0.121 1.535 -3.753 -0.137 RESID 32 (T): -3.898 -0.076 0.788 -0.335 0.652 -1.161 RESID 33 (H): 0.881 -0.069 0.198 1.323 2.580 0.298 RESID 34 (D): -3.114 0.000 -0.412 -0.184 0.832 -0.187 RESID 35 (W): -2.704 0.140 1.230 0.589 1.901 0.484 RESID 36 (M): -2.823 -0.195 -0.996 0.980 -0.951 0.466 RESID 37 (V): 4.304 0.124 -2.132 -1.032 1.725 0.418 RESID 38 (F): 1.855 -0.065 -0.586 0.610 0.380 -0.528 RESID 39 (V): -1.178 -0.825 -0.211 1.496 0.446 -0.568 RESID 40 (R): 0.766 0.238 -1.587 0.881 -0.588 0.926 RESID 41 (G): -0.322 ----- ----- 1.025 ----- 0.882 RESID 42 (P): ----- 0.025 1.286 -0.894 0.766 ----- RESID 43 (E): -0.329 -0.201 0.595 0.321 1.181 0.012 RESID 44 (H): 1.002 0.222 0.896 0.228 -0.956 0.027 RESID 45 (S): -0.381 0.224 0.196 -1.085 0.605 0.345 RESID 46 (N): 0.820 0.527 0.334 -0.765 -0.541 0.728 RESID 47 (I): -4.752 -0.110 -0.664 1.908 -0.505 -0.184 RESID 48 (Q): 1.834 0.228 -1.345 -0.751 -1.250 0.647 RESID 49 (H): -1.207 0.237 -0.785 -0.447 1.472 -0.574 RESID 50 (F): -2.682 0.381 -1.007 -0.535 0.992 0.113 RESID 51 (V): 6.515 -0.257 -1.045 0.152 0.604 -0.240 RESID 52 (E): 1.333 -0.506 0.067 0.688 -0.358 0.238 RESID 53 (K): -5.978 -0.102 -2.341 0.092 -1.903 -0.305 RESID 54 (V): 1.727 -0.014 -0.304 0.928 -1.240 0.111 RESID 55 (V): 5.198 -0.594 0.354 1.336 -1.756 0.676 RESID 56 (F): -1.292 -0.189 -1.031 0.544 0.547 -0.081 RESID 57 (H): -1.036 0.006 -0.432 -1.490 2.155 0.350 RESID 58 (L): -2.471 -0.110 -2.781 0.649 -1.400 0.540 RESID 59 (H): 0.296 ----- -1.347 3.753 0.408 -2.639 RESID 60 (E): -3.740 -0.093 -1.994 -0.336 0.182 -0.732 RESID 61 (S): 4.217 -0.181 ----- 1.246 -0.366 0.495 RESID 62 (F): 1.036 -0.118 ----- 1.344 -0.543 0.488 RESID 63 (P): ----- -0.072 0.514 -0.873 0.056 ----- RESID 64 (R): -4.321 -0.033 ----- -0.403 0.597 0.430 RESID 65 (P): ----- -0.354 -1.185 1.869 -0.190 ----- RESID 66 (K): -0.565 0.168 -0.259 -0.230 -0.371 -0.297 RESID 67 (R): -0.841 0.113 -0.482 0.100 -0.370 0.364 RESID 68 (V): 4.043 -0.873 0.822 1.697 -0.012 0.378 RESID 69 (C): -0.691 0.235 ----- -0.375 0.737 0.493 RESID 70 (K): 1.684 -0.110 -2.207 0.155 -0.442 0.235 RESID 71 (D): -4.178 0.334 ----- -1.297 3.607 -0.381 RESID 72 (P): ----- -0.965 ----- -2.211 -0.716 ----- RESID 73 (P): ----- 0.177 -1.585 -2.080 2.528 ----- RESID 74 (Y): 0.534 0.462 -2.511 -3.477 -1.291 0.751 RESID 75 (K): 1.440 -0.002 -1.250 0.555 -1.305 -0.424 RESID 76 (V): -2.569 -0.397 -0.462 1.368 0.437 -0.478 RESID 77 (E): 0.056 0.055 -0.512 0.146 0.647 -0.353 RESID 78 (E): 1.039 -0.106 1.467 -0.158 3.570 -0.052 RESID 79 (S): -2.873 -0.036 -1.013 1.516 0.186 -0.681 RESID 80 (G): -4.760 ----- 0.573 0.469 ----- -0.064 RESID 81 (Y): -0.670 0.261 -0.315 -1.513 0.304 0.756 RESID 82 (A): -0.488 -0.023 ----- -0.411 1.668 -0.097 RESID 83 (G): -1.824 ----- -0.669 0.552 ----- -0.110 RESID 84 (F): -1.921 0.254 -0.589 0.468 -0.724 -0.419 RESID 85 (I): -3.317 0.352 ----- -1.768 -1.450 0.106 RESID 86 (L): -20.980 0.032 ----- 2.402 0.259 1.230 RESID 87 (P): ----- 0.608 -0.365 0.053 0.304 ----- RESID 88 (I): -0.961 0.295 1.037 0.114 2.547 0.867 RESID 89 (E): -4.156 0.004 -1.641 -0.312 2.401 0.710 RESID 90 (V): -0.582 0.317 0.395 -0.391 -0.133 0.600 RESID 91 (Y): -2.295 -0.175 1.280 -0.439 0.702 -0.242 RESID 92 (F): -1.224 0.404 ----- 1.183 -0.323 -0.211 RESID 93 (K): 0.414 0.089 -1.347 -0.748 0.157 -0.392 RESID 94 (N): -4.108 -0.477 ----- -1.429 -1.607 -0.155 RESID 95 (K): ----- -0.115 -0.354 -0.234 -0.098 ----- RESID 96 (E): -0.454 0.211 -2.800 -0.786 0.795 -0.296 RESID 97 (E): -4.003 0.380 ----- -1.718 0.591 -0.554 RESID 98 (P): ----- 0.770 -0.929 -1.946 2.103 ----- RESID 99 (R): 2.501 0.144 0.240 0.479 -0.056 -0.050 RESID 100 (K): -3.070 -0.006 -0.551 -0.721 -0.906 0.322 RESID 101 (V): -1.141 -0.164 -1.721 1.016 -0.429 -0.012 RESID 102 (R): 1.006 0.259 -0.638 -1.153 1.398 -0.167 RESID 103 (F): -1.700 0.056 -0.406 0.840 2.333 0.275 RESID 104 (D): -0.282 0.303 -0.005 0.193 -0.220 0.067 RESID 105 (Y): 5.941 -0.607 -0.067 1.817 -0.401 0.071 RESID 106 (D): -1.046 -0.162 -1.642 0.165 -1.617 -0.653 RESID 107 (L): 4.187 -0.605 -2.743 -0.942 -1.590 0.206 RESID 108 (F): -4.000 -0.222 0.730 -0.342 -0.654 -1.146 RESID 109 (L): 0.107 -0.175 ----- -0.904 -1.593 0.046 RESID 111 (L): ----- -0.129 0.163 -0.251 0.954 ----- RESID 112 (E): -3.103 0.096 ----- 0.390 0.003 -0.112 RESID 113 (G): ----- ----- 0.362 0.149 ----- ----- RESID 114 (H): 0.731 -0.056 ----- 1.307 -1.403 0.020 RESID 115 (P): ----- 0.571 ----- 0.222 -0.416 ----- RESID 116 (P): ----- -0.721 0.344 ----- -0.304 ----- RESID 117 (V): 7.676 -0.566 ----- 1.661 -1.039 0.762 RESID 118 (N): ----- -0.238 -1.129 0.498 -0.800 ----- RESID 119 (H): -1.162 -0.238 0.448 1.817 0.900 0.487 RESID 120 (L): 3.081 0.049 -1.928 0.688 1.708 -0.793 RESID 121 (R): 6.578 -0.007 -1.370 0.173 1.041 0.892 RESID 122 (C): 4.281 -0.103 0.248 1.727 -0.141 0.180 RESID 123 (E): 0.947 0.285 -1.054 0.129 1.073 0.083 RESID 124 (K): -0.508 -0.015 -0.436 0.463 0.007 0.276 RESID 125 (L): -1.699 0.102 -0.097 -0.039 0.899 0.023 RESID 126 (T): -2.395 0.011 -0.363 0.332 0.399 -0.048 RESID 127 (F): 0.038 -0.176 0.600 1.500 -0.674 0.063 RESID 128 (N): 1.152 -0.071 ----- 1.241 0.491 0.036 RESID 129 (N): ----- 0.223 ----- -0.735 1.923 ----- RESID 130 (P): ----- 0.232 0.567 0.138 -0.269 ----- RESID 131 (T): 1.909 0.003 -0.461 0.709 0.422 0.704 RESID 132 (E): -2.225 0.079 0.534 -0.566 -0.364 -0.129 RESID 133 (D): -1.397 -0.050 -0.574 0.585 1.888 -0.293 RESID 134 (F): -2.486 0.438 0.251 -0.900 -0.057 0.251 RESID 135 (R): -0.570 -0.409 -0.724 0.235 0.406 0.899 RESID 136 (R): -4.086 -0.171 0.284 -0.188 0.216 -0.310 RESID 137 (K): -0.873 -0.095 -0.883 0.966 0.163 -0.328 RESID 138 (L): -1.963 -0.370 0.379 0.014 0.750 -0.057 RESID 139 (L): -2.101 0.058 -0.970 -1.301 -0.126 -0.764 RESID 140 (K): 0.934 0.073 -1.449 -0.413 -0.015 -0.348 DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 114 Average Difference: 0.871 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 140 Average Difference: 0.042 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 110 Average Difference: 0.379 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 135 Average Difference: -0.187 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 130 Average Difference: -0.227 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 114 Average Difference: -0.029 +/- 0.553 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.815 -0.015 RESID 4 (M): CA 55.350 55.350 55.011 0.339 RESID 4 (M): CB 32.880 32.880 32.957 -0.077 RESID 5 (A): N 125.230 125.230 125.993 -0.763 RESID 5 (A): HA 4.350 4.350 4.455 -0.105 RESID 5 (A): CA 52.430 52.430 51.268 1.162 RESID 5 (A): CB 19.370 19.370 17.438 1.932 RESID 5 (A): H 8.320 8.320 8.280 0.040 RESID 6 (S): HA 4.490 4.490 4.360 0.130 RESID 6 (S): CA 58.200 58.200 57.747 0.453 RESID 6 (S): CB 63.700 63.700 62.916 0.784 RESID 7 (S): HA 4.530 4.530 4.759 -0.229 RESID 7 (S): CA 58.200 58.200 59.107 -0.907 RESID 7 (S): CB 63.700 63.700 63.033 0.667 RESID 8 (C): HA 4.610 4.610 4.587 0.023 RESID 8 (C): C 173.500 173.500 173.138 0.362 RESID 8 (C): CA 58.340 58.340 58.020 0.320 RESID 8 (C): CB 28.490 28.490 27.899 0.591 RESID 9 (A): N 124.700 124.700 127.354 -2.654 RESID 9 (A): HA 4.790 4.790 5.195 -0.405 RESID 9 (A): C 177.400 177.400 176.293 1.107 RESID 9 (A): CA 52.070 52.070 50.382 1.688 RESID 9 (A): CB 20.629 20.629 21.258 -0.629 RESID 9 (A): H 7.960 7.960 8.411 -0.451 RESID 10 (V): N 120.124 120.124 121.182 -1.058 RESID 10 (V): HA 4.290 4.290 4.331 -0.041 RESID 10 (V): C 173.900 173.900 174.823 -0.923 RESID 10 (V): CA 61.550 61.550 60.972 0.578 RESID 10 (V): CB 34.900 34.900 33.943 0.957 RESID 10 (V): H 8.424 8.424 8.773 -0.349 RESID 11 (Q): N 125.818 125.818 124.295 1.523 RESID 11 (Q): HA 5.560 5.560 5.291 0.269 RESID 11 (Q): C 175.400 175.400 175.473 -0.073 RESID 11 (Q): CA 54.123 54.123 54.441 -0.318 RESID 11 (Q): CB 32.029 32.029 30.500 1.529 RESID 11 (Q): H 8.636 8.636 8.438 0.198 RESID 12 (V): N 119.106 119.106 118.063 1.043 RESID 12 (V): HA 4.630 4.630 4.359 0.271 RESID 12 (V): C 173.800 173.800 174.559 -0.759 RESID 12 (V): CA 59.800 59.800 59.573 0.227 RESID 12 (V): CB 35.711 35.711 33.560 2.151 RESID 12 (V): H 8.827 8.827 8.660 0.167 RESID 13 (K): N 121.700 121.700 119.515 2.185 RESID 13 (K): HA 5.200 5.200 5.470 -0.270 RESID 13 (K): C 175.030 175.030 175.448 -0.418 RESID 13 (K): CA 55.430 55.430 55.242 0.188 RESID 13 (K): CB 35.920 35.920 36.531 -0.611 RESID 13 (K): H 8.234 8.234 8.316 -0.082 RESID 14 (L): N 119.100 119.100 121.213 -2.113 RESID 14 (L): HA 4.950 4.950 5.298 -0.348 RESID 14 (L): C 175.110 175.110 175.169 -0.059 RESID 14 (L): CA 53.357 53.357 53.320 0.037 RESID 14 (L): CB 46.921 46.921 46.773 0.148 RESID 14 (L): H 8.840 8.840 9.021 -0.181 RESID 15 (E): N 120.978 120.978 123.435 -2.457 RESID 15 (E): HA 4.990 4.990 5.344 -0.354 RESID 15 (E): C 173.800 173.800 174.868 -1.068 RESID 15 (E): CA 55.428 55.428 54.345 1.083 RESID 15 (E): CB 31.826 31.826 32.276 -0.450 RESID 15 (E): H 9.181 9.181 9.155 0.026 RESID 16 (L): N 124.438 124.438 127.616 -3.178 RESID 16 (L): HA 5.110 5.110 5.289 -0.179 RESID 16 (L): C 174.700 174.700 176.181 -1.481 RESID 16 (L): CA 53.076 53.076 52.824 0.252 RESID 16 (L): CB 44.892 44.892 41.120 3.772 RESID 16 (L): H 8.891 8.891 8.316 0.575 RESID 17 (G): N 108.067 108.067 110.845 -2.778 RESID 17 (G): C 170.350 170.350 171.815 -1.465 RESID 17 (G): CA 46.984 46.984 45.097 1.887 RESID 17 (G): H 7.227 7.227 8.837 -1.610 RESID 18 (H): N 111.200 111.200 116.073 -4.873 RESID 18 (H): HA 5.620 5.620 4.968 0.652 RESID 18 (H): C 172.400 172.400 172.562 -0.162 RESID 18 (H): CA 54.940 54.940 55.036 -0.097 RESID 18 (H): CB 34.160 34.160 32.326 1.834 RESID 18 (H): H 8.150 8.150 8.782 -0.632 RESID 19 (R): N 117.800 117.800 121.028 -3.228 RESID 19 (R): HA 5.100 5.100 5.086 0.014 RESID 19 (R): C 175.800 175.800 174.496 1.304 RESID 19 (R): CA 53.500 53.500 54.220 -0.720 RESID 19 (R): CB 34.650 34.650 33.462 1.188 RESID 19 (R): H 9.010 9.010 8.387 0.623 RESID 20 (A): N 120.390 120.390 124.999 -4.609 RESID 20 (A): HA 5.540 5.540 4.949 0.591 RESID 20 (A): C 175.800 175.800 175.064 0.736 RESID 20 (A): CA 51.590 51.590 50.724 0.866 RESID 20 (A): CB 23.750 23.750 22.336 1.414 RESID 20 (A): H 8.070 8.070 8.641 -0.571 RESID 21 (Q): N 121.790 121.790 123.732 -1.942 RESID 21 (Q): HA 5.230 5.230 5.008 0.222 RESID 21 (Q): CA 54.330 54.330 53.992 0.338 RESID 21 (Q): CB 32.900 32.900 33.625 -0.725 RESID 21 (Q): H 9.240 9.240 8.238 1.002 RESID 22 (V): HA 3.630 3.630 4.420 -0.790 RESID 22 (V): C 176.500 176.500 175.120 1.380 RESID 22 (V): CA 63.030 63.030 60.136 2.894 RESID 22 (V): CB 31.600 31.600 34.192 -2.592 RESID 23 (R): N 127.840 127.840 124.919 2.921 RESID 23 (R): HA 4.130 4.130 4.629 -0.499 RESID 23 (R): CA 56.200 56.200 54.989 1.211 RESID 23 (R): CB 32.150 32.150 31.037 1.113 RESID 23 (R): H 8.720 8.720 8.741 -0.021 RESID 24 (K): HA 4.040 4.040 4.172 -0.132 RESID 24 (K): C 176.960 176.960 176.331 0.629 RESID 24 (K): CA 58.800 58.800 58.042 0.758 RESID 24 (K): CB 32.060 32.060 32.690 -0.630 RESID 25 (K): N 115.870 115.870 119.144 -3.274 RESID 25 (K): HA 4.830 4.830 4.724 0.106 RESID 25 (K): CA 52.960 52.960 53.474 -0.514 RESID 25 (K): CB 35.080 35.080 33.615 1.465 RESID 25 (K): H 7.720 7.720 7.645 0.075 RESID 26 (P): HA 4.830 4.830 4.472 0.358 RESID 26 (P): C 177.400 177.400 176.892 0.508 RESID 26 (P): CA 62.650 62.650 63.172 -0.522 RESID 26 (P): CB 32.390 32.390 32.260 0.130 RESID 27 (T): N 111.270 111.270 114.422 -3.152 RESID 27 (T): HA 4.530 4.530 4.263 0.267 RESID 27 (T): C 177.300 177.300 176.942 0.358 RESID 27 (T): CA 61.300 61.300 61.038 0.262 RESID 27 (T): CB 71.460 71.460 70.061 1.399 RESID 27 (T): H 8.380 8.380 8.318 0.062 RESID 28 (V): N 121.170 121.170 121.530 -0.360 RESID 28 (V): HA 3.883 3.883 3.871 0.012 RESID 28 (V): C 177.030 177.030 176.308 0.722 RESID 28 (V): CA 65.200 65.200 65.117 0.083 RESID 28 (V): CB 31.400 31.400 31.675 -0.275 RESID 28 (V): H 8.910 8.910 8.510 0.400 RESID 29 (E): N 116.800 116.800 119.619 -2.819 RESID 29 (E): HA 3.920 3.920 4.028 -0.108 RESID 29 (E): C 176.200 176.200 176.440 -0.240 RESID 29 (E): CA 57.250 57.250 55.521 1.729 RESID 29 (E): CB 28.170 28.170 28.596 -0.426 RESID 29 (E): H 7.990 7.990 8.167 -0.177 RESID 30 (G): N 105.500 105.500 107.403 -1.903 RESID 30 (G): C 174.900 174.900 173.774 1.126 RESID 30 (G): CA 44.460 44.460 45.186 -0.726 RESID 30 (G): H 7.950 7.950 7.542 0.408 RESID 31 (F): N 119.300 119.300 118.501 0.799 RESID 31 (F): HA 4.760 4.760 4.966 -0.206 RESID 31 (F): C 176.400 176.400 176.120 0.280 RESID 31 (F): CA 55.900 55.900 54.499 1.401 RESID 31 (F): CB 35.500 35.500 39.912 -4.412 RESID 31 (F): H 7.520 7.520 7.455 0.065 RESID 32 (T): N 112.300 112.300 116.239 -3.939 RESID 32 (T): HA 4.330 4.330 4.378 -0.048 RESID 32 (T): C 175.200 175.200 174.455 0.745 RESID 32 (T): CA 62.780 62.780 63.231 -0.451 RESID 32 (T): CB 70.350 70.350 69.641 0.709 RESID 32 (T): H 7.770 7.770 8.853 -1.083 RESID 33 (H): N 121.900 121.900 121.042 0.858 RESID 33 (H): HA 5.500 5.500 5.412 0.088 RESID 33 (H): C 173.880 173.880 173.542 0.338 RESID 33 (H): CA 56.780 56.780 56.197 0.583 RESID 33 (H): CB 35.640 35.640 33.233 2.407 RESID 33 (H): H 9.110 9.110 8.781 0.329 RESID 34 (D): N 120.300 120.300 122.791 -2.491 RESID 34 (D): HA 5.400 5.400 5.513 -0.113 RESID 34 (D): C 175.100 175.100 175.151 -0.051 RESID 34 (D): CA 53.310 53.310 53.586 -0.276 RESID 34 (D): CB 43.000 43.000 43.434 -0.434 RESID 34 (D): H 8.810 8.810 8.907 -0.097 RESID 35 (W): N 119.800 119.800 123.054 -3.254 RESID 35 (W): HA 5.730 5.730 5.674 0.056 RESID 35 (W): C 174.900 174.900 173.663 1.237 RESID 35 (W): CA 54.900 54.900 54.268 0.632 RESID 35 (W): CB 34.670 34.670 32.734 1.936 RESID 35 (W): H 9.250 9.250 8.762 0.488 RESID 36 (M): N 120.980 120.980 123.521 -2.541 RESID 36 (M): HA 5.750 5.750 5.851 -0.101 RESID 36 (M): C 173.700 173.700 174.703 -1.003 RESID 36 (M): CA 54.830 54.830 53.820 1.010 RESID 36 (M): CB 35.220 35.220 35.923 -0.703 RESID 36 (M): H 9.080 9.080 8.805 0.275 RESID 37 (V): N 126.220 126.220 122.059 4.161 RESID 37 (V): HA 5.310 5.310 5.070 0.240 RESID 37 (V): C 172.300 172.300 174.525 -2.225 RESID 37 (V): CA 58.540 58.540 59.573 -1.033 RESID 37 (V): CB 35.070 35.070 33.219 1.851 RESID 37 (V): H 9.080 9.080 8.911 0.169 RESID 38 (F): N 120.640 120.640 117.859 2.781 RESID 38 (F): HA 5.970 5.970 5.922 0.048 RESID 38 (F): C 172.960 172.960 173.566 -0.606 RESID 38 (F): CA 56.130 56.130 55.487 0.643 RESID 38 (F): CB 43.000 43.000 42.349 0.651 RESID 38 (F): H 8.320 8.320 8.599 -0.279 RESID 39 (V): N 116.500 116.500 117.552 -1.052 RESID 39 (V): HA 5.010 5.010 5.884 -0.874 RESID 39 (V): C 174.700 174.700 174.921 -0.221 RESID 39 (V): CA 61.640 61.640 59.973 1.667 RESID 39 (V): CB 35.400 35.400 35.050 0.350 RESID 39 (V): H 8.580 8.580 9.009 -0.429 RESID 40 (R): N 124.100 124.100 124.136 -0.036 RESID 40 (R): HA 5.080 5.080 5.158 -0.078 RESID 40 (R): C 173.800 173.800 175.439 -1.639 RESID 40 (R): CA 54.300 54.300 53.367 0.933 RESID 40 (R): CB 33.580 33.580 34.316 -0.736 RESID 40 (R): H 9.880 9.880 8.787 1.093 RESID 41 (G): N 107.640 107.640 107.927 -0.287 RESID 41 (G): CA 43.970 43.970 42.504 1.466 RESID 41 (G): H 8.910 8.910 8.033 0.877 RESID 42 (P): HA 4.490 4.490 4.238 0.252 RESID 42 (P): C 177.300 177.300 176.730 0.570 RESID 42 (P): CA 62.440 62.440 63.723 -1.283 RESID 42 (P): CB 32.110 32.110 31.634 0.476 RESID 43 (E): N 121.050 121.050 123.150 -2.100 RESID 43 (E): HA 3.790 3.790 3.994 -0.204 RESID 43 (E): C 176.110 176.110 175.695 0.415 RESID 43 (E): CA 57.850 57.850 57.553 0.296 RESID 43 (E): CB 27.850 27.850 26.878 0.972 RESID 43 (E): H 9.060 9.060 8.944 0.116 RESID 44 (H): N 114.100 114.100 113.196 0.904 RESID 44 (H): HA 4.351 4.351 4.170 0.181 RESID 44 (H): C 175.170 175.170 174.090 1.080 RESID 44 (H): CA 57.650 57.650 57.180 0.470 RESID 44 (H): CB 28.370 28.370 29.412 -1.042 RESID 44 (H): H 8.420 8.420 8.353 0.067 RESID 45 (S): N 115.540 115.540 115.228 0.312 RESID 45 (S): HA 4.560 4.560 4.229 0.331 RESID 45 (S): C 173.700 173.700 174.576 -0.876 RESID 45 (S): CA 58.710 58.710 59.194 -0.484 RESID 45 (S): CB 64.500 64.500 64.187 0.313 RESID 45 (S): H 7.870 7.870 7.559 0.311 RESID 46 (N): N 123.900 123.900 123.498 0.402 RESID 46 (N): HA 5.120 5.120 4.650 0.470 RESID 46 (N): C 176.300 176.300 175.439 0.861 RESID 46 (N): CA 52.690 52.690 52.962 -0.273 RESID 46 (N): CB 38.730 38.730 39.314 -0.584 RESID 46 (N): H 9.480 9.480 8.802 0.678 RESID 47 (I): N 115.240 115.240 119.741 -4.501 RESID 47 (I): HA 3.940 3.940 4.085 -0.145 RESID 47 (I): C 176.000 176.000 176.630 -0.630 RESID 47 (I): CA 63.200 63.200 61.207 1.993 RESID 47 (I): CB 36.700 36.700 37.019 -0.319 RESID 47 (I): H 8.170 8.170 8.439 -0.269 RESID 48 (Q): N 123.200 123.200 120.415 2.785 RESID 48 (Q): HA 4.280 4.280 4.184 0.096 RESID 48 (Q): C 175.670 175.670 176.832 -1.162 RESID 48 (Q): CA 57.900 57.900 58.220 -0.320 RESID 48 (Q): CB 26.990 26.990 27.937 -0.947 RESID 48 (Q): H 8.850 8.850 8.279 0.571 RESID 49 (H): N 115.400 115.400 116.952 -1.552 RESID 49 (H): HA 4.570 4.570 4.349 0.221 RESID 49 (H): C 176.380 176.380 176.395 -0.015 RESID 49 (H): CA 58.750 58.750 59.247 -0.497 RESID 49 (H): CB 31.620 31.620 30.394 1.226 RESID 49 (H): H 7.400 7.400 7.772 -0.372 RESID 50 (F): N 109.800 109.800 111.268 -1.468 RESID 50 (F): HA 5.230 5.230 4.832 0.398 RESID 50 (F): C 173.800 173.800 174.690 -0.890 RESID 50 (F): CA 56.660 56.660 57.066 -0.406 RESID 50 (F): CB 41.000 41.000 39.911 1.089 RESID 50 (F): H 7.570 7.570 7.418 0.152 RESID 51 (V): N 127.810 127.810 121.603 6.207 RESID 51 (V): HA 4.370 4.370 4.777 -0.407 RESID 51 (V): C 174.500 174.500 175.662 -1.162 RESID 51 (V): CA 63.000 63.000 62.366 0.634 RESID 51 (V): CB 33.280 33.280 32.847 0.433 RESID 51 (V): H 7.810 7.810 8.132 -0.322 RESID 52 (E): N 130.700 130.700 127.741 2.959 RESID 52 (E): HA 3.980 3.980 4.456 -0.476 RESID 52 (E): C 175.400 175.400 175.905 -0.505 RESID 52 (E): CA 58.000 58.000 57.498 0.502 RESID 52 (E): CB 31.580 31.580 31.347 0.233 RESID 52 (E): H 9.380 9.380 8.895 0.485 RESID 53 (K): N 109.200 109.200 117.469 -8.269 RESID 53 (K): HA 4.800 4.800 4.777 0.023 RESID 53 (K): C 172.300 172.300 173.869 -1.569 RESID 53 (K): CA 54.840 54.840 55.178 -0.338 RESID 53 (K): CB 34.250 34.250 35.935 -1.685 RESID 53 (K): H 7.190 7.190 7.590 -0.400 RESID 54 (V): N 120.380 120.380 120.646 -0.266 RESID 54 (V): HA 4.770 4.770 4.843 -0.073 RESID 54 (V): C 173.600 173.600 173.737 -0.137 RESID 54 (V): CA 61.040 61.040 60.347 0.693 RESID 54 (V): CB 34.700 34.700 35.925 -1.225 RESID 54 (V): H 8.450 8.450 8.422 0.028 RESID 55 (V): N 126.920 126.920 121.623 5.297 RESID 55 (V): HA 4.700 4.700 5.255 -0.555 RESID 55 (V): C 173.800 173.800 173.445 0.355 RESID 55 (V): CA 60.870 60.870 59.530 1.340 RESID 55 (V): CB 34.100 34.100 35.943 -1.843 RESID 55 (V): H 9.260 9.260 8.611 0.649 RESID 56 (F): N 126.130 126.130 127.146 -1.016 RESID 56 (F): HA 4.722 4.722 4.918 -0.196 RESID 56 (F): C 174.000 174.000 175.011 -1.011 RESID 56 (F): CA 56.580 56.580 56.062 0.518 RESID 56 (F): CB 40.890 40.890 40.716 0.174 RESID 56 (F): H 9.290 9.290 9.174 0.116 RESID 57 (H): N 124.180 124.180 125.290 -1.110 RESID 57 (H): HA 4.800 4.800 4.918 -0.118 RESID 57 (H): C 174.700 174.700 175.097 -0.397 RESID 57 (H): CA 55.320 55.320 56.737 -1.417 RESID 57 (H): CB 30.100 30.100 28.188 1.912 RESID 57 (H): H 8.690 8.690 8.366 0.324 RESID 58 (L): N 122.050 122.050 123.951 -1.901 RESID 58 (L): HA 4.310 4.310 4.556 -0.246 RESID 58 (L): C 174.400 174.400 177.037 -2.637 RESID 58 (L): CA 55.410 55.410 54.323 1.087 RESID 58 (L): CB 41.160 41.160 42.870 -1.710 RESID 58 (L): H 9.050 9.050 8.801 0.249 RESID 59 (H): N 118.510 118.510 118.797 -0.287 RESID 59 (H): C 175.300 175.300 176.668 -1.368 RESID 59 (H): CA 59.110 59.110 55.958 3.152 RESID 59 (H): CB 30.930 30.930 31.012 -0.082 RESID 59 (H): H 5.160 5.160 7.760 -2.600 RESID 60 (E): N 122.190 122.190 125.385 -3.195 RESID 60 (E): HA 3.960 3.960 4.083 -0.123 RESID 60 (E): C 175.130 175.130 177.237 -2.107 RESID 60 (E): CA 59.010 59.010 58.941 0.069 RESID 60 (E): CB 28.820 28.820 28.650 0.170 RESID 60 (E): H 7.960 7.960 8.485 -0.525 RESID 61 (S): N 116.940 116.940 112.374 4.566 RESID 61 (S): HA 4.200 4.200 4.478 -0.278 RESID 61 (S): CA 60.010 60.010 58.789 1.221 RESID 61 (S): CB 63.140 63.140 63.889 -0.749 RESID 61 (S): H 8.540 8.540 8.239 0.301 RESID 62 (F): N 123.700 123.700 123.296 0.404 RESID 62 (F): HA 4.590 4.590 4.833 -0.243 RESID 62 (F): CA 57.400 57.400 55.230 2.170 RESID 62 (F): CB 38.400 38.400 39.097 -0.697 RESID 62 (F): H 8.640 8.640 7.995 0.645 RESID 63 (P): HA 4.410 4.410 4.458 -0.048 RESID 63 (P): C 176.400 176.400 176.333 0.067 RESID 63 (P): CA 62.600 62.600 63.519 -0.919 RESID 63 (P): CB 31.860 31.860 32.228 -0.368 RESID 64 (R): N 116.840 116.840 120.427 -3.587 RESID 64 (R): HA 4.100 4.100 4.168 -0.068 RESID 64 (R): CA 55.610 55.610 56.081 -0.471 RESID 64 (R): CB 28.830 28.830 28.089 0.741 RESID 64 (R): H 8.890 8.890 8.773 0.117 RESID 65 (P): HA 3.990 3.990 4.400 -0.410 RESID 65 (P): C 175.800 175.800 176.902 -1.102 RESID 65 (P): CA 65.810 65.810 64.324 1.486 RESID 65 (P): CB 31.880 31.880 32.111 -0.231 RESID 66 (K): N 119.035 119.035 119.785 -0.750 RESID 66 (K): HA 4.610 4.610 4.488 0.122 RESID 66 (K): C 175.400 175.400 175.136 0.264 RESID 66 (K): CA 55.453 55.453 55.428 0.025 RESID 66 (K): CB 31.730 31.730 32.262 -0.532 RESID 66 (K): H 7.630 7.630 7.949 -0.319 RESID 67 (R): N 127.394 127.394 127.772 -0.378 RESID 67 (R): HA 4.740 4.740 4.665 0.075 RESID 67 (R): C 174.500 174.500 175.032 -0.532 RESID 67 (R): CA 52.800 52.800 52.621 0.179 RESID 67 (R): CB 29.714 29.714 29.834 -0.120 RESID 67 (R): H 8.855 8.855 8.612 0.243 RESID 68 (V): N 124.388 124.388 120.593 3.795 RESID 68 (V): HA 4.580 4.580 5.383 -0.803 RESID 68 (V): C 176.850 176.850 175.870 0.980 RESID 68 (V): CA 62.073 62.073 60.547 1.526 RESID 68 (V): CB 33.604 33.604 33.634 -0.030 RESID 68 (V): H 8.681 8.681 8.181 0.500 RESID 69 (C): N 127.080 127.080 127.332 -0.252 RESID 69 (C): HA 5.070 5.070 4.894 0.176 RESID 69 (C): CA 58.346 58.346 57.589 0.757 RESID 69 (C): CB 30.170 30.170 29.616 0.554 RESID 69 (C): H 9.455 9.455 9.027 0.428 RESID 70 (K): N 125.480 125.480 123.496 1.984 RESID 70 (K): HA 4.490 4.490 4.636 -0.146 RESID 70 (K): C 174.300 174.300 176.589 -2.289 RESID 70 (K): CA 57.360 57.360 57.215 0.145 RESID 70 (K): CB 33.170 33.170 33.789 -0.619 RESID 70 (K): H 9.050 9.050 8.814 0.236 RESID 71 (D): N 116.940 116.940 121.398 -4.458 RESID 71 (D): HA 5.100 5.100 4.742 0.358 RESID 71 (D): CA 51.080 51.080 52.499 -1.419 RESID 71 (D): CB 43.380 43.380 39.914 3.466 RESID 71 (D): H 7.620 7.620 8.025 -0.405 RESID 72 (P): HA 3.260 3.260 4.252 -0.992 RESID 72 (P): CA 60.650 60.650 62.753 -2.103 RESID 72 (P): CB 30.040 30.040 30.555 -0.515 RESID 73 (P): HA 4.100 4.100 3.948 0.152 RESID 73 (P): C 174.700 174.700 176.412 -1.712 RESID 73 (P): CA 61.690 61.690 63.746 -2.056 RESID 73 (P): CB 34.040 34.040 31.611 2.429 RESID 74 (Y): N 125.400 125.400 124.898 0.502 RESID 74 (Y): HA 4.850 4.850 4.395 0.455 RESID 74 (Y): C 172.900 172.900 175.404 -2.504 RESID 74 (Y): CA 55.670 55.670 59.087 -3.417 RESID 74 (Y): CB 35.400 35.400 36.760 -1.360 RESID 74 (Y): H 8.960 8.960 8.306 0.654 RESID 75 (K): N 121.400 121.400 120.085 1.315 RESID 75 (K): HA 5.590 5.590 5.465 0.125 RESID 75 (K): C 173.800 173.800 174.884 -1.084 RESID 75 (K): CA 54.650 54.650 54.257 0.393 RESID 75 (K): CB 35.890 35.890 37.125 -1.235 RESID 75 (K): H 7.670 7.670 7.956 -0.286 RESID 76 (V): N 119.800 119.800 122.578 -2.778 RESID 76 (V): HA 3.890 3.890 4.284 -0.394 RESID 76 (V): C 173.900 173.900 174.467 -0.567 RESID 76 (V): CA 61.730 61.730 60.396 1.334 RESID 76 (V): CB 35.540 35.540 35.000 0.540 RESID 76 (V): H 8.180 8.180 8.568 -0.388 RESID 77 (E): N 126.190 126.190 126.251 -0.061 RESID 77 (E): HA 4.950 4.950 4.982 -0.032 RESID 77 (E): C 174.700 174.700 175.030 -0.330 RESID 77 (E): CA 54.940 54.940 55.162 -0.222 RESID 77 (E): CB 31.550 31.550 31.757 -0.207 RESID 77 (E): H 8.270 8.270 8.653 -0.383 RESID 78 (E): N 126.180 126.180 124.476 1.704 RESID 78 (E): HA 4.450 4.450 4.581 -0.131 RESID 78 (E): C 175.400 175.400 173.754 1.646 RESID 78 (E): CA 54.000 54.000 53.636 0.363 RESID 78 (E): CB 37.100 37.100 33.605 3.495 RESID 78 (E): H 7.870 7.870 8.123 -0.253 RESID 79 (S): N 112.109 112.109 114.760 -2.651 RESID 79 (S): HA 5.560 5.560 5.562 -0.002 RESID 79 (S): C 172.490 172.490 173.515 -1.025 RESID 79 (S): CA 57.754 57.754 56.245 1.509 RESID 79 (S): CB 65.861 65.861 65.665 0.196 RESID 79 (S): H 7.714 7.714 8.391 -0.677 RESID 80 (G): N 106.048 106.048 110.395 -4.347 RESID 80 (G): C 172.630 172.630 172.075 0.555 RESID 80 (G): CA 45.700 45.700 45.239 0.461 RESID 80 (G): H 8.828 8.828 9.012 -0.184 RESID 81 (Y): N 115.280 115.280 113.469 1.811 RESID 81 (Y): HA 5.680 5.680 5.306 0.374 RESID 81 (Y): C 174.100 174.100 174.200 -0.100 RESID 81 (Y): CA 55.500 55.500 57.159 -1.659 RESID 81 (Y): CB 41.000 41.000 40.137 0.863 RESID 81 (Y): H 8.770 8.770 8.050 0.720 RESID 82 (A): N 122.350 122.350 122.410 -0.060 RESID 82 (A): HA 4.440 4.440 4.485 -0.045 RESID 82 (A): CA 51.040 51.040 51.303 -0.263 RESID 82 (A): CB 22.400 22.400 21.126 1.274 RESID 82 (A): H 7.160 7.160 7.080 0.080 RESID 83 (G): N 107.100 107.100 108.703 -1.603 RESID 83 (G): C 172.500 172.500 173.831 -1.331 RESID 83 (G): CA 44.610 44.610 44.682 -0.072 RESID 83 (G): H 8.220 8.220 8.283 -0.063 RESID 84 (F): N 111.660 111.660 115.016 -3.356 RESID 84 (F): HA 4.690 4.690 4.732 -0.042 RESID 84 (F): C 172.460 172.460 173.461 -1.001 RESID 84 (F): CA 56.500 56.500 55.990 0.510 RESID 84 (F): CB 38.580 38.580 40.100 -1.520 RESID 84 (F): H 7.700 7.700 8.133 -0.433 RESID 85 (I): N 117.810 117.810 121.879 -4.069 RESID 85 (I): HA 4.310 4.310 4.055 0.255 RESID 85 (I): CA 59.340 59.340 60.574 -1.234 RESID 85 (I): CB 35.260 35.260 37.010 -1.750 RESID 85 (I): H 8.340 8.340 8.439 -0.099 RESID 86 (L): N 108.130 108.130 129.169 -21.039 RESID 86 (L): HA 4.980 4.980 4.954 0.026 RESID 86 (L): CA 53.200 53.200 50.905 2.295 RESID 86 (L): CB 45.300 45.300 44.889 0.411 RESID 86 (L): H 9.900 9.900 8.738 1.162 RESID 87 (P): HA 5.100 5.100 4.643 0.457 RESID 87 (P): C 175.340 175.340 175.807 -0.467 RESID 87 (P): CA 63.110 63.110 63.081 0.029 RESID 87 (P): CB 31.560 31.560 31.470 0.090 RESID 88 (I): N 126.000 126.000 126.581 -0.581 RESID 88 (I): HA 4.790 4.790 4.573 0.217 RESID 88 (I): C 176.100 176.100 174.930 1.170 RESID 88 (I): CA 60.560 60.560 60.231 0.329 RESID 88 (I): CB 42.000 42.000 40.037 1.963 RESID 88 (I): H 9.380 9.380 8.869 0.511 RESID 89 (E): N 123.900 123.900 127.760 -3.860 RESID 89 (E): HA 5.200 5.200 5.007 0.193 RESID 89 (E): C 173.800 173.800 175.322 -1.522 RESID 89 (E): CA 53.970 53.970 54.444 -0.474 RESID 89 (E): CB 34.380 34.380 31.897 2.483 RESID 89 (E): H 9.320 9.320 8.585 0.735 RESID 90 (V): N 123.980 123.980 124.359 -0.379 RESID 90 (V): HA 4.160 4.160 3.862 0.298 RESID 90 (V): C 174.800 174.800 174.323 0.477 RESID 90 (V): CA 61.390 61.390 61.824 -0.434 RESID 90 (V): CB 32.490 32.490 33.040 -0.550 RESID 90 (V): H 8.630 8.630 7.917 0.713 RESID 91 (Y): N 124.230 124.230 126.069 -1.839 RESID 91 (Y): HA 4.660 4.660 4.768 -0.108 RESID 91 (Y): C 176.800 176.800 175.577 1.223 RESID 91 (Y): CA 56.700 56.700 57.365 -0.665 RESID 91 (Y): CB 40.240 40.240 39.479 0.761 RESID 91 (Y): H 8.640 8.640 8.985 -0.344 RESID 92 (F): N 121.200 121.200 122.341 -1.141 RESID 92 (F): HA 5.660 5.660 5.625 0.035 RESID 92 (F): CA 56.510 56.510 54.966 1.544 RESID 92 (F): CB 42.000 42.000 42.459 -0.459 RESID 92 (F): H 8.750 8.750 9.264 -0.514 RESID 93 (K): N 123.450 123.450 122.733 0.717 RESID 93 (K): HA 4.600 4.600 4.698 -0.098 RESID 93 (K): C 174.200 174.200 174.962 -0.762 RESID 93 (K): CA 55.180 55.180 55.132 0.049 RESID 93 (K): CB 31.680 31.680 31.830 -0.150 RESID 93 (K): H 8.560 8.560 8.706 -0.146 RESID 94 (N): N 118.800 118.800 122.046 -3.246 RESID 94 (N): HA 4.440 4.440 4.800 -0.360 RESID 94 (N): CA 51.210 51.210 52.693 -1.482 RESID 94 (N): CB 39.800 39.800 41.804 -2.004 RESID 94 (N): H 7.820 7.820 8.471 -0.651 RESID 95 (K): HA 4.330 4.330 4.409 -0.079 RESID 95 (K): C 175.800 175.800 176.070 -0.270 RESID 95 (K): CA 56.210 56.210 56.504 -0.294 RESID 95 (K): CB 33.010 33.010 33.461 -0.451 RESID 96 (E): N 118.330 118.330 120.489 -2.159 RESID 96 (E): HA 4.510 4.510 4.305 0.205 RESID 96 (E): C 173.200 173.200 175.864 -2.664 RESID 96 (E): CA 54.100 54.100 55.284 -1.184 RESID 96 (E): CB 31.470 31.470 30.615 0.855 RESID 96 (E): H 7.120 7.120 8.223 -1.103 RESID 97 (E): N 115.630 115.630 119.776 -4.146 RESID 97 (E): HA 4.430 4.430 4.068 0.362 RESID 97 (E): CA 54.860 54.860 56.617 -1.757 RESID 97 (E): CB 29.270 29.270 28.753 0.517 RESID 97 (E): H 8.060 8.060 8.626 -0.566 RESID 98 (P): HA 5.000 5.000 4.247 0.753 RESID 98 (P): C 175.900 175.900 176.841 -0.941 RESID 98 (P): CA 62.160 62.160 64.061 -1.901 RESID 98 (P): CB 34.000 34.000 31.816 2.184 RESID 99 (R): N 122.800 122.800 121.096 1.704 RESID 99 (R): HA 4.630 4.630 4.518 0.112 RESID 99 (R): C 175.800 175.800 175.484 0.316 RESID 99 (R): CA 56.200 56.200 55.724 0.476 RESID 99 (R): CB 30.410 30.410 30.358 0.052 RESID 99 (R): H 8.602 8.602 8.692 -0.090 RESID 100 (K): N 113.220 113.220 117.239 -4.019 RESID 100 (K): HA 4.940 4.940 4.978 -0.038 RESID 100 (K): C 174.100 174.100 174.775 -0.675 RESID 100 (K): CA 53.391 53.391 53.856 -0.465 RESID 100 (K): CB 34.720 34.720 35.817 -1.097 RESID 100 (K): H 7.650 7.650 7.325 0.325 RESID 101 (V): N 116.230 116.230 118.454 -2.224 RESID 101 (V): HA 4.270 4.270 4.342 -0.072 RESID 101 (V): C 171.600 171.600 173.449 -1.849 RESID 101 (V): CA 60.260 60.260 59.206 1.054 RESID 101 (V): CB 35.180 35.180 35.265 -0.085 RESID 101 (V): H 8.120 8.120 8.266 -0.146 RESID 102 (R): N 124.980 124.980 123.926 1.054 RESID 102 (R): HA 5.160 5.160 4.631 0.529 RESID 102 (R): C 174.340 174.340 174.862 -0.522 RESID 102 (R): CA 53.750 53.750 54.904 -1.154 RESID 102 (R): CB 33.350 33.350 31.486 1.864 RESID 102 (R): H 7.930 7.930 8.078 -0.148 RESID 103 (F): N 124.590 124.590 125.739 -1.149 RESID 103 (F): HA 4.792 4.792 4.699 0.093 RESID 103 (F): C 174.280 174.280 174.606 -0.326 RESID 103 (F): CA 55.480 55.480 54.554 0.926 RESID 103 (F): CB 42.250 42.250 40.000 2.250 RESID 103 (F): H 9.390 9.390 9.154 0.236 RESID 104 (D): N 124.700 124.700 124.691 0.009 RESID 104 (D): HA 4.799 4.799 4.560 0.239 RESID 104 (D): C 174.500 174.500 174.659 -0.159 RESID 104 (D): CA 54.390 54.390 54.051 0.339 RESID 104 (D): CB 40.230 40.230 40.688 -0.458 RESID 104 (D): H 9.010 9.010 8.932 0.078 RESID 105 (Y): N 129.840 129.840 124.178 5.662 RESID 105 (Y): HA 4.070 4.070 4.694 -0.624 RESID 105 (Y): C 173.100 173.100 173.097 0.003 RESID 105 (Y): CA 58.680 58.680 57.103 1.577 RESID 105 (Y): CB 41.850 41.850 42.553 -0.703 RESID 105 (Y): H 8.140 8.140 8.167 -0.027 RESID 106 (D): N 126.800 126.800 125.986 0.814 RESID 106 (D): HA 4.220 4.220 4.391 -0.171 RESID 106 (D): C 172.900 172.900 174.164 -1.264 RESID 106 (D): CA 53.510 53.510 53.484 0.026 RESID 106 (D): CB 39.500 39.500 41.989 -2.489 RESID 106 (D): H 7.730 7.730 8.084 -0.354 RESID 107 (L): N 132.150 132.150 128.341 3.809 RESID 107 (L): HA 2.840 2.840 3.488 -0.648 RESID 107 (L): C 172.100 172.100 174.597 -2.497 RESID 107 (L): CA 53.200 53.200 53.458 -0.258 RESID 107 (L): CB 39.240 39.240 40.930 -1.690 RESID 107 (L): H 7.770 7.770 7.744 0.026 RESID 108 (F): N 118.960 118.960 121.418 -2.458 RESID 108 (F): HA 4.690 4.690 4.892 -0.202 RESID 108 (F): C 174.300 174.300 173.709 0.591 RESID 108 (F): CA 54.690 54.690 55.529 -0.839 RESID 108 (F): CB 40.290 40.290 40.975 -0.685 RESID 108 (F): H 6.060 6.060 7.282 -1.222 RESID 109 (L): N 118.900 118.900 120.422 -1.522 RESID 109 (L): HA 4.400 4.400 4.718 -0.318 RESID 109 (L): CA 52.160 52.160 53.394 -1.234 RESID 109 (L): CB 43.080 43.080 45.507 -2.427 RESID 109 (L): H 8.388 8.388 8.224 0.164 RESID 111 (L): HA 4.440 4.440 4.395 0.045 RESID 111 (L): C 177.300 177.300 177.504 -0.204 RESID 111 (L): CA 54.220 54.220 55.022 -0.801 RESID 111 (L): CB 43.870 43.870 42.531 1.339 RESID 112 (E): N 120.660 120.660 119.633 1.027 RESID 112 (E): HA 4.170 4.170 4.160 0.010 RESID 112 (E): CA 58.460 58.460 58.485 -0.025 RESID 112 (E): CB 29.190 29.190 29.810 -0.620 RESID 112 (E): H 8.780 8.780 8.717 0.063 RESID 113 (G): C 173.900 173.900 174.202 -0.302 RESID 113 (G): CA 44.950 44.950 46.012 -1.062 RESID 114 (H): N 120.890 120.890 121.783 -0.893 RESID 114 (H): HA 4.906 4.906 5.027 -0.121 RESID 114 (H): CA 54.770 54.770 53.870 0.900 RESID 114 (H): CB 30.590 30.590 31.365 -0.775 RESID 114 (H): H 7.934 7.934 7.910 0.024 RESID 115 (P): HA 4.800 4.800 4.978 -0.178 RESID 115 (P): CA 62.090 62.090 60.913 1.177 RESID 115 (P): CB 30.680 30.680 31.830 -1.150 RESID 116 (P): HA 4.210 4.210 4.523 -0.313 RESID 116 (P): C 176.600 176.600 175.625 0.975 RESID 116 (P): CB 32.300 32.300 31.822 0.478 RESID 117 (V): N 127.480 127.480 125.693 1.787 RESID 117 (V): HA 3.790 3.790 4.264 -0.474 RESID 117 (V): CA 62.700 62.700 61.944 0.756 RESID 117 (V): CB 33.200 33.200 33.408 -0.208 RESID 117 (V): H 8.890 8.890 7.850 1.040 RESID 118 (N): HA 4.990 4.990 5.048 -0.058 RESID 118 (N): C 172.700 172.700 173.648 -0.948 RESID 118 (N): CA 53.360 53.360 53.343 0.017 RESID 118 (N): CB 39.200 39.200 40.079 -0.879 RESID 119 (H): N 124.930 124.930 125.898 -0.968 RESID 119 (H): HA 4.820 4.820 5.114 -0.294 RESID 119 (H): C 173.500 173.500 173.059 0.441 RESID 119 (H): CA 56.970 56.970 55.139 1.831 RESID 119 (H): CB 34.270 34.270 33.465 0.805 RESID 119 (H): H 8.790 8.790 8.493 0.297 RESID 120 (L): N 128.280 128.280 124.342 3.938 RESID 120 (L): HA 4.950 4.950 4.647 0.303 RESID 120 (L): C 174.030 174.030 175.543 -1.513 RESID 120 (L): CA 54.000 54.000 53.559 0.440 RESID 120 (L): CB 46.600 46.600 45.137 1.463 RESID 120 (L): H 7.460 7.460 8.364 -0.904 RESID 121 (R): N 128.060 128.060 121.995 6.065 RESID 121 (R): HA 4.640 4.640 4.615 0.025 RESID 121 (R): C 173.400 173.400 173.825 -0.425 RESID 121 (R): CA 54.360 54.360 55.093 -0.733 RESID 121 (R): CB 34.260 34.260 34.407 -0.147 RESID 121 (R): H 9.860 9.860 8.392 1.468 RESID 122 (C): N 125.290 125.290 123.463 1.827 RESID 122 (C): HA 5.020 5.020 5.384 -0.364 RESID 122 (C): C 174.600 174.600 174.093 0.507 RESID 122 (C): CA 58.290 58.290 56.939 1.351 RESID 122 (C): CB 28.030 28.030 29.632 -1.602 RESID 122 (C): H 8.835 8.835 8.656 0.179 RESID 123 (E): N 125.920 125.920 125.017 0.903 RESID 123 (E): HA 4.680 4.680 4.499 0.181 RESID 123 (E): C 174.500 174.500 175.022 -0.522 RESID 123 (E): CA 54.420 54.420 54.620 -0.200 RESID 123 (E): CB 32.583 32.583 32.189 0.394 RESID 123 (E): H 8.970 8.970 8.925 0.045 RESID 124 (K): N 121.837 121.837 125.619 -3.782 RESID 124 (K): HA 4.960 4.960 4.845 0.115 RESID 124 (K): C 175.700 175.700 176.056 -0.356 RESID 124 (K): CA 55.357 55.357 55.493 -0.136 RESID 124 (K): CB 34.189 34.189 33.615 0.573 RESID 124 (K): H 8.652 8.652 8.548 0.104 RESID 125 (L): N 127.000 127.000 129.522 -2.522 RESID 125 (L): HA 4.650 4.650 4.503 0.147 RESID 125 (L): C 175.110 175.110 175.272 -0.162 RESID 125 (L): CA 53.854 53.854 53.842 0.012 RESID 125 (L): CB 44.267 44.267 42.905 1.362 RESID 125 (L): H 9.175 9.175 9.128 0.047 RESID 126 (T): N 117.779 117.779 120.652 -2.873 RESID 126 (T): HA 4.650 4.650 4.577 0.073 RESID 126 (T): C 173.200 173.200 173.619 -0.419 RESID 126 (T): CA 62.036 62.036 62.163 -0.127 RESID 126 (T): CB 70.284 70.284 69.517 0.767 RESID 126 (T): H 8.331 8.331 8.397 -0.066 RESID 127 (F): N 126.576 126.576 127.206 -0.630 RESID 127 (F): HA 4.590 4.590 4.736 -0.146 RESID 127 (F): C 174.860 174.860 174.248 0.612 RESID 127 (F): CA 56.864 56.864 55.631 1.233 RESID 127 (F): CB 39.000 39.000 40.082 -1.082 RESID 127 (F): H 9.051 9.051 9.147 -0.096 RESID 128 (N): N 123.040 123.040 122.060 0.980 RESID 128 (N): HA 4.620 4.620 4.734 -0.114 RESID 128 (N): CA 54.480 54.480 53.379 1.101 RESID 128 (N): CB 39.460 39.460 38.638 0.822 RESID 128 (N): H 8.880 8.880 8.858 0.022 RESID 129 (N): HA 4.760 4.760 4.559 0.201 RESID 129 (N): CA 52.900 52.900 53.752 -0.852 RESID 129 (N): CB 38.730 38.730 37.199 1.531 RESID 130 (P): HA 4.790 4.790 4.502 0.288 RESID 130 (P): C 177.470 177.470 176.292 1.178 RESID 130 (P): CA 62.574 62.574 62.567 0.007 RESID 130 (P): CB 32.310 32.310 32.289 0.021 RESID 131 (T): N 113.400 113.400 111.226 2.174 RESID 131 (T): HA 4.300 4.300 4.339 -0.039 RESID 131 (T): C 175.200 175.200 175.995 -0.795 RESID 131 (T): CA 62.200 62.200 61.831 0.369 RESID 131 (T): CB 70.600 70.600 70.704 -0.104 RESID 131 (T): H 8.950 8.950 8.046 0.904 RESID 132 (E): N 122.199 122.199 125.252 -3.053 RESID 132 (E): HA 4.010 4.010 3.902 0.108 RESID 132 (E): C 178.700 178.700 178.016 0.684 RESID 132 (E): CA 60.294 60.294 60.679 -0.385 RESID 132 (E): CB 29.161 29.161 29.609 -0.448 RESID 132 (E): H 8.932 8.932 9.105 -0.173 RESID 133 (D): N 116.324 116.324 117.885 -1.561 RESID 133 (D): HA 4.330 4.330 4.394 -0.064 RESID 133 (D): C 177.800 177.800 178.298 -0.498 RESID 133 (D): CA 57.360 57.360 56.731 0.629 RESID 133 (D): CB 41.823 41.823 39.766 2.057 RESID 133 (D): H 8.490 8.490 8.766 -0.276 RESID 134 (F): N 119.914 119.914 122.360 -2.446 RESID 134 (F): HA 4.610 4.610 4.196 0.414 RESID 134 (F): C 177.300 177.300 177.018 0.282 RESID 134 (F): CA 59.538 59.538 60.433 -0.895 RESID 134 (F): CB 39.200 39.200 39.338 -0.138 RESID 134 (F): H 7.787 7.787 7.418 0.369 RESID 135 (R): N 119.794 119.794 120.544 -0.750 RESID 135 (R): HA 3.350 3.350 3.774 -0.424 RESID 135 (R): C 177.370 177.370 178.128 -0.758 RESID 135 (R): CA 60.376 60.376 60.045 0.331 RESID 135 (R): CB 30.396 30.396 30.045 0.351 RESID 135 (R): H 9.087 9.087 8.381 0.706 RESID 136 (R): N 114.554 114.554 118.768 -4.214 RESID 136 (R): HA 3.820 3.820 3.982 -0.162 RESID 136 (R): C 178.950 178.950 178.595 0.355 RESID 136 (R): CA 59.300 59.300 59.549 -0.249 RESID 136 (R): CB 30.217 30.217 30.017 0.200 RESID 136 (R): H 7.747 7.747 8.443 -0.696 RESID 137 (K): N 118.298 118.298 119.106 -0.808 RESID 137 (K): HA 3.900 3.900 4.014 -0.114 RESID 137 (K): C 177.980 177.980 178.847 -0.867 RESID 137 (K): CA 60.395 60.395 59.425 0.971 RESID 137 (K): CB 32.447 32.447 32.263 0.184 RESID 137 (K): H 7.154 7.154 7.457 -0.303 RESID 138 (L): N 117.159 117.159 119.119 -1.960 RESID 138 (L): HA 3.420 3.420 3.802 -0.382 RESID 138 (L): C 179.100 179.100 178.449 0.651 RESID 138 (L): CA 57.231 57.231 57.195 0.036 RESID 138 (L): CB 42.328 42.328 41.619 0.709 RESID 138 (L): H 7.709 7.709 7.762 -0.053 RESID 139 (L): N 115.158 115.158 116.400 -1.242 RESID 139 (L): HA 4.150 4.150 4.144 0.006 RESID 139 (L): C 177.600 177.600 178.540 -0.940 RESID 139 (L): CA 55.529 55.529 56.529 -1.000 RESID 139 (L): CB 41.744 41.744 42.035 -0.291 RESID 139 (L): H 7.507 7.507 8.027 -0.520 RESID 140 (K): N 120.256 120.256 119.527 0.729 RESID 140 (K): HA 4.110 4.110 4.039 0.071 RESID 140 (K): C 175.800 175.800 177.216 -1.416 RESID 140 (K): CA 57.052 57.052 57.329 -0.277 RESID 140 (K): CB 32.646 32.646 32.725 -0.079 RESID 140 (K): H 7.304 7.304 7.726 -0.422 N HA C CA CB H RESID 5 (A): -0.763 -0.105 ----- 1.162 1.932 0.040 RESID 6 (S): ----- 0.130 ----- 0.453 0.784 ----- RESID 7 (S): ----- -0.229 ----- -0.907 0.667 ----- RESID 8 (C): ----- 0.023 0.362 0.320 0.591 ----- RESID 9 (A): -2.654 -0.405 1.107 1.688 -0.629 -0.451 RESID 10 (V): -1.058 -0.041 -0.923 0.578 0.957 -0.349 RESID 11 (Q): 1.523 0.269 -0.073 -0.318 1.529 0.198 RESID 12 (V): 1.043 0.271 -0.759 0.227 2.151 0.167 RESID 13 (K): 2.185 -0.270 -0.418 0.188 -0.611 -0.082 RESID 14 (L): -2.113 -0.348 -0.059 0.037 0.148 -0.181 RESID 15 (E): -2.457 -0.354 -1.068 1.083 -0.450 0.026 RESID 16 (L): -3.178 -0.179 -1.481 0.252 3.772 0.575 RESID 17 (G): -2.778 ----- -1.465 1.887 ----- -1.610 RESID 18 (H): -4.873 0.652 -0.162 -0.097 1.834 -0.632 RESID 19 (R): -3.228 0.014 1.304 -0.720 1.188 0.623 RESID 20 (A): -4.609 0.591 0.736 0.866 1.414 -0.571 RESID 21 (Q): -1.942 0.222 ----- 0.338 -0.725 1.002 RESID 22 (V): ----- -0.790 1.380 2.894 -2.592 ----- RESID 23 (R): 2.921 -0.499 ----- 1.211 1.113 -0.021 RESID 24 (K): ----- -0.132 0.629 0.758 -0.630 ----- RESID 25 (K): -3.274 0.106 ----- -0.514 1.465 0.075 RESID 26 (P): ----- 0.358 0.508 -0.522 0.130 ----- RESID 27 (T): -3.152 0.267 0.358 0.262 1.399 0.062 RESID 28 (V): -0.360 0.012 0.722 0.083 -0.275 0.400 RESID 29 (E): -2.819 -0.108 -0.240 1.729 -0.426 -0.177 RESID 30 (G): -1.903 ----- 1.126 -0.726 ----- 0.408 RESID 31 (F): 0.799 -0.206 0.280 1.401 -4.412 0.065 RESID 32 (T): -3.939 -0.048 0.745 -0.451 0.709 -1.083 RESID 33 (H): 0.858 0.088 0.338 0.583 2.407 0.329 RESID 34 (D): -2.491 -0.113 -0.051 -0.276 -0.434 -0.097 RESID 35 (W): -3.254 0.056 1.237 0.632 1.936 0.488 RESID 36 (M): -2.541 -0.101 -1.003 1.010 -0.703 0.275 RESID 37 (V): 4.161 0.240 -2.225 -1.033 1.851 0.169 RESID 38 (F): 2.781 0.048 -0.606 0.643 0.651 -0.279 RESID 39 (V): -1.052 -0.874 -0.221 1.667 0.350 -0.429 RESID 40 (R): -0.036 -0.078 -1.639 0.933 -0.736 1.093 RESID 41 (G): -0.287 ----- ----- 1.466 ----- 0.877 RESID 42 (P): ----- 0.252 0.570 -1.283 0.476 ----- RESID 43 (E): -2.100 -0.204 0.415 0.296 0.972 0.116 RESID 44 (H): 0.904 0.181 1.080 0.470 -1.042 0.067 RESID 45 (S): 0.312 0.331 -0.876 -0.484 0.313 0.311 RESID 46 (N): 0.402 0.470 0.861 -0.273 -0.584 0.678 RESID 47 (I): -4.501 -0.145 -0.630 1.993 -0.319 -0.269 RESID 48 (Q): 2.785 0.096 -1.162 -0.320 -0.947 0.571 RESID 49 (H): -1.552 0.221 -0.015 -0.497 1.226 -0.372 RESID 50 (F): -1.468 0.398 -0.890 -0.406 1.089 0.152 RESID 51 (V): 6.207 -0.407 -1.162 0.634 0.433 -0.322 RESID 52 (E): 2.959 -0.476 -0.505 0.502 0.233 0.485 RESID 53 (K): -8.269 0.023 -1.569 -0.338 -1.685 -0.400 RESID 54 (V): -0.266 -0.073 -0.137 0.693 -1.225 0.028 RESID 55 (V): 5.297 -0.555 0.355 1.340 -1.843 0.649 RESID 56 (F): -1.016 -0.196 -1.011 0.518 0.174 0.116 RESID 57 (H): -1.110 -0.118 -0.397 -1.417 1.912 0.324 RESID 58 (L): -1.901 -0.246 -2.637 1.087 -1.710 0.249 RESID 59 (H): -0.287 ----- -1.368 3.152 -0.082 -2.600 RESID 60 (E): -3.195 -0.123 -2.107 0.069 0.170 -0.525 RESID 61 (S): 4.566 -0.278 ----- 1.221 -0.749 0.301 RESID 62 (F): 0.404 -0.243 ----- 2.170 -0.697 0.645 RESID 63 (P): ----- -0.048 0.067 -0.919 -0.368 ----- RESID 64 (R): -3.587 -0.068 ----- -0.471 0.741 0.117 RESID 65 (P): ----- -0.410 -1.102 1.486 -0.231 ----- RESID 66 (K): -0.750 0.122 0.264 0.025 -0.532 -0.319 RESID 67 (R): -0.378 0.075 -0.532 0.179 -0.120 0.243 RESID 68 (V): 3.795 -0.803 0.980 1.526 -0.030 0.500 RESID 69 (C): -0.252 0.176 ----- 0.757 0.554 0.428 RESID 70 (K): 1.984 -0.146 -2.289 0.145 -0.619 0.236 RESID 71 (D): -4.458 0.358 ----- -1.419 3.466 -0.405 RESID 72 (P): ----- -0.992 ----- -2.103 -0.515 ----- RESID 73 (P): ----- 0.152 -1.712 -2.056 2.429 ----- RESID 74 (Y): 0.502 0.455 -2.504 -3.417 -1.360 0.654 RESID 75 (K): 1.315 0.125 -1.084 0.393 -1.235 -0.286 RESID 76 (V): -2.778 -0.394 -0.567 1.334 0.540 -0.388 RESID 77 (E): -0.061 -0.032 -0.330 -0.222 -0.207 -0.383 RESID 78 (E): 1.704 -0.131 1.646 0.363 3.495 -0.253 RESID 79 (S): -2.651 -0.002 -1.025 1.509 0.196 -0.677 RESID 80 (G): -4.347 ----- 0.555 0.461 ----- -0.184 RESID 81 (Y): 1.811 0.374 -0.100 -1.659 0.863 0.720 RESID 82 (A): -0.060 -0.045 ----- -0.263 1.274 0.080 RESID 83 (G): -1.603 ----- -1.331 -0.072 ----- -0.063 RESID 84 (F): -3.356 -0.042 -1.001 0.510 -1.520 -0.433 RESID 85 (I): -4.069 0.255 ----- -1.234 -1.750 -0.099 RESID 86 (L): -21.039 0.026 ----- 2.295 0.411 1.162 RESID 87 (P): ----- 0.457 -0.467 0.029 0.090 ----- RESID 88 (I): -0.581 0.217 1.170 0.329 1.963 0.511 RESID 89 (E): -3.860 0.193 -1.522 -0.474 2.483 0.735 RESID 90 (V): -0.379 0.298 0.477 -0.434 -0.550 0.713 RESID 91 (Y): -1.839 -0.108 1.223 -0.665 0.761 -0.344 RESID 92 (F): -1.141 0.035 ----- 1.544 -0.459 -0.514 RESID 93 (K): 0.717 -0.098 -0.762 0.049 -0.150 -0.146 RESID 94 (N): -3.246 -0.360 ----- -1.482 -2.004 -0.651 RESID 95 (K): ----- -0.079 -0.270 -0.294 -0.451 ----- RESID 96 (E): -2.159 0.205 -2.664 -1.184 0.855 -1.103 RESID 97 (E): -4.146 0.362 ----- -1.757 0.517 -0.566 RESID 98 (P): ----- 0.753 -0.941 -1.901 2.184 ----- RESID 99 (R): 1.704 0.112 0.316 0.476 0.052 -0.090 RESID 100 (K): -4.019 -0.038 -0.675 -0.465 -1.097 0.325 RESID 101 (V): -2.224 -0.072 -1.849 1.054 -0.085 -0.146 RESID 102 (R): 1.054 0.529 -0.522 -1.154 1.864 -0.148 RESID 103 (F): -1.149 0.093 -0.326 0.926 2.250 0.236 RESID 104 (D): 0.009 0.239 -0.159 0.339 -0.458 0.078 RESID 105 (Y): 5.662 -0.624 0.003 1.577 -0.703 -0.027 RESID 106 (D): 0.814 -0.171 -1.264 0.026 -2.489 -0.354 RESID 107 (L): 3.809 -0.648 -2.497 -0.258 -1.690 0.026 RESID 108 (F): -2.458 -0.202 0.591 -0.839 -0.685 -1.222 RESID 109 (L): -1.522 -0.318 ----- -1.234 -2.427 0.164 RESID 111 (L): ----- 0.045 -0.204 -0.801 1.339 ----- RESID 112 (E): 1.027 0.010 ----- -0.025 -0.620 0.063 RESID 113 (G): ----- ----- -0.302 -1.062 ----- ----- RESID 114 (H): -0.893 -0.121 ----- 0.900 -0.775 0.024 RESID 115 (P): ----- -0.178 ----- 1.177 -1.150 ----- RESID 116 (P): ----- -0.313 0.975 ----- 0.478 ----- RESID 117 (V): 1.787 -0.474 ----- 0.756 -0.208 1.040 RESID 118 (N): ----- -0.058 -0.948 0.017 -0.879 ----- RESID 119 (H): -0.968 -0.294 0.441 1.831 0.805 0.297 RESID 120 (L): 3.938 0.303 -1.513 0.440 1.463 -0.904 RESID 121 (R): 6.065 0.025 -0.425 -0.733 -0.147 1.468 RESID 122 (C): 1.827 -0.364 0.507 1.351 -1.602 0.179 RESID 123 (E): 0.903 0.181 -0.522 -0.200 0.394 0.045 RESID 124 (K): -3.782 0.115 -0.356 -0.136 0.573 0.104 RESID 125 (L): -2.522 0.147 -0.162 0.012 1.362 0.047 RESID 126 (T): -2.873 0.073 -0.419 -0.127 0.767 -0.066 RESID 127 (F): -0.630 -0.146 0.612 1.233 -1.082 -0.096 RESID 128 (N): 0.980 -0.114 ----- 1.101 0.822 0.022 RESID 129 (N): ----- 0.201 ----- -0.852 1.531 ----- RESID 130 (P): ----- 0.288 1.178 0.007 0.021 ----- RESID 131 (T): 2.174 -0.039 -0.795 0.369 -0.104 0.904 RESID 132 (E): -3.053 0.108 0.684 -0.385 -0.448 -0.173 RESID 133 (D): -1.561 -0.064 -0.498 0.629 2.057 -0.276 RESID 134 (F): -2.446 0.414 0.282 -0.895 -0.138 0.369 RESID 135 (R): -0.750 -0.424 -0.758 0.331 0.351 0.706 RESID 136 (R): -4.214 -0.162 0.355 -0.249 0.200 -0.696 RESID 137 (K): -0.808 -0.114 -0.867 0.971 0.184 -0.303 RESID 138 (L): -1.960 -0.382 0.651 0.036 0.709 -0.053 RESID 139 (L): -1.242 0.006 -0.940 -1.000 -0.291 -0.520 RESID 140 (K): 0.729 0.071 -1.416 -0.277 -0.079 -0.422 DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 114 Average Difference: 0.893 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 140 Average Difference: 0.045 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 110 Average Difference: 0.340 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 135 Average Difference: -0.178 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 130 Average Difference: -0.178 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 114 Average Difference: -0.009 +/- 0.565 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.862 -0.062 RESID 4 (M): CA 55.350 55.350 55.473 -0.123 RESID 4 (M): CB 32.880 32.880 32.851 0.029 RESID 5 (A): N 125.230 125.230 127.778 -2.548 RESID 5 (A): HA 4.350 4.350 4.249 0.101 RESID 5 (A): CA 52.430 52.430 52.400 0.030 RESID 5 (A): CB 19.370 19.370 18.744 0.626 RESID 5 (A): H 8.320 8.320 8.651 -0.331 RESID 6 (S): HA 4.490 4.490 4.581 -0.091 RESID 6 (S): CA 58.200 58.200 57.406 0.794 RESID 6 (S): CB 63.700 63.700 65.263 -1.563 RESID 7 (S): HA 4.530 4.530 4.560 -0.030 RESID 7 (S): CA 58.200 58.200 58.920 -0.720 RESID 7 (S): CB 63.700 63.700 62.908 0.792 RESID 8 (C): HA 4.610 4.610 4.633 -0.023 RESID 8 (C): C 173.500 173.500 172.716 0.784 RESID 8 (C): CA 58.340 58.340 57.805 0.535 RESID 8 (C): CB 28.490 28.490 28.310 0.180 RESID 9 (A): N 124.700 124.700 131.252 -6.552 RESID 9 (A): HA 4.790 4.790 5.293 -0.503 RESID 9 (A): C 177.400 177.400 176.107 1.293 RESID 9 (A): CA 52.070 52.070 50.310 1.760 RESID 9 (A): CB 20.629 20.629 21.034 -0.405 RESID 9 (A): H 7.960 7.960 8.385 -0.425 RESID 10 (V): N 120.124 120.124 123.012 -2.888 RESID 10 (V): HA 4.290 4.290 4.391 -0.101 RESID 10 (V): C 173.900 173.900 174.859 -0.959 RESID 10 (V): CA 61.550 61.550 61.037 0.513 RESID 10 (V): CB 34.900 34.900 34.013 0.887 RESID 10 (V): H 8.424 8.424 8.610 -0.186 RESID 11 (Q): N 125.818 125.818 123.881 1.937 RESID 11 (Q): HA 5.560 5.560 5.276 0.284 RESID 11 (Q): C 175.400 175.400 175.227 0.173 RESID 11 (Q): CA 54.123 54.123 54.463 -0.340 RESID 11 (Q): CB 32.029 32.029 31.284 0.745 RESID 11 (Q): H 8.636 8.636 8.400 0.236 RESID 12 (V): N 119.106 119.106 117.660 1.446 RESID 12 (V): HA 4.630 4.630 4.359 0.271 RESID 12 (V): C 173.800 173.800 174.386 -0.586 RESID 12 (V): CA 59.800 59.800 59.407 0.393 RESID 12 (V): CB 35.711 35.711 34.022 1.689 RESID 12 (V): H 8.827 8.827 8.546 0.281 RESID 13 (K): N 121.700 121.700 121.680 0.020 RESID 13 (K): HA 5.200 5.200 5.204 -0.004 RESID 13 (K): C 175.030 175.030 175.343 -0.313 RESID 13 (K): CA 55.430 55.430 55.355 0.075 RESID 13 (K): CB 35.920 35.920 35.115 0.805 RESID 13 (K): H 8.234 8.234 8.376 -0.141 RESID 14 (L): N 119.100 119.100 123.828 -4.728 RESID 14 (L): HA 4.950 4.950 5.379 -0.429 RESID 14 (L): C 175.110 175.110 175.652 -0.542 RESID 14 (L): CA 53.357 53.357 53.129 0.228 RESID 14 (L): CB 46.921 46.921 45.752 1.169 RESID 14 (L): H 8.840 8.840 9.118 -0.278 RESID 15 (E): N 120.978 120.978 123.465 -2.487 RESID 15 (E): HA 4.990 4.990 5.266 -0.276 RESID 15 (E): C 173.800 173.800 174.905 -1.105 RESID 15 (E): CA 55.428 55.428 54.404 1.024 RESID 15 (E): CB 31.826 31.826 32.433 -0.607 RESID 15 (E): H 9.181 9.181 9.121 0.060 RESID 16 (L): N 124.438 124.438 127.480 -3.042 RESID 16 (L): HA 5.110 5.110 5.233 -0.123 RESID 16 (L): C 174.700 174.700 176.104 -1.404 RESID 16 (L): CA 53.076 53.076 52.895 0.181 RESID 16 (L): CB 44.892 44.892 41.109 3.783 RESID 16 (L): H 8.891 8.891 8.484 0.407 RESID 17 (G): N 108.067 108.067 111.062 -2.995 RESID 17 (G): C 170.350 170.350 171.729 -1.379 RESID 17 (G): CA 46.984 46.984 44.858 2.127 RESID 17 (G): H 7.227 7.227 8.929 -1.702 RESID 18 (H): N 111.200 111.200 116.310 -5.110 RESID 18 (H): HA 5.620 5.620 4.932 0.688 RESID 18 (H): C 172.400 172.400 172.541 -0.141 RESID 18 (H): CA 54.940 54.940 54.912 0.028 RESID 18 (H): CB 34.160 34.160 32.422 1.738 RESID 18 (H): H 8.150 8.150 8.586 -0.436 RESID 19 (R): N 117.800 117.800 120.080 -2.280 RESID 19 (R): HA 5.100 5.100 5.310 -0.210 RESID 19 (R): C 175.800 175.800 174.489 1.311 RESID 19 (R): CA 53.500 53.500 54.021 -0.521 RESID 19 (R): CB 34.650 34.650 34.104 0.546 RESID 19 (R): H 9.010 9.010 8.516 0.494 RESID 20 (A): N 120.390 120.390 125.302 -4.912 RESID 20 (A): HA 5.540 5.540 5.114 0.426 RESID 20 (A): C 175.800 175.800 175.233 0.567 RESID 20 (A): CA 51.590 51.590 50.613 0.977 RESID 20 (A): CB 23.750 23.750 22.177 1.573 RESID 20 (A): H 8.070 8.070 8.544 -0.474 RESID 21 (Q): N 121.790 121.790 124.245 -2.455 RESID 21 (Q): HA 5.230 5.230 5.034 0.196 RESID 21 (Q): CA 54.330 54.330 54.284 0.046 RESID 21 (Q): CB 32.900 32.900 33.131 -0.231 RESID 21 (Q): H 9.240 9.240 9.003 0.237 RESID 22 (V): HA 3.630 3.630 4.694 -1.064 RESID 22 (V): C 176.500 176.500 175.015 1.485 RESID 22 (V): CA 63.030 63.030 60.247 2.783 RESID 22 (V): CB 31.600 31.600 34.681 -3.081 RESID 23 (R): N 127.840 127.840 125.910 1.930 RESID 23 (R): HA 4.130 4.130 4.661 -0.531 RESID 23 (R): CA 56.200 56.200 54.939 1.261 RESID 23 (R): CB 32.150 32.150 31.156 0.994 RESID 23 (R): H 8.720 8.720 8.869 -0.149 RESID 24 (K): HA 4.040 4.040 4.136 -0.096 RESID 24 (K): C 176.960 176.960 176.307 0.653 RESID 24 (K): CA 58.800 58.800 58.186 0.614 RESID 24 (K): CB 32.060 32.060 32.688 -0.628 RESID 25 (K): N 115.870 115.870 119.445 -3.575 RESID 25 (K): HA 4.830 4.830 4.711 0.119 RESID 25 (K): CA 52.960 52.960 53.498 -0.538 RESID 25 (K): CB 35.080 35.080 33.018 2.062 RESID 25 (K): H 7.720 7.720 7.755 -0.035 RESID 26 (P): HA 4.830 4.830 4.523 0.307 RESID 26 (P): C 177.400 177.400 176.866 0.534 RESID 26 (P): CA 62.650 62.650 63.285 -0.635 RESID 26 (P): CB 32.390 32.390 32.300 0.090 RESID 27 (T): N 111.270 111.270 114.498 -3.228 RESID 27 (T): HA 4.530 4.530 4.292 0.238 RESID 27 (T): C 177.300 177.300 177.061 0.239 RESID 27 (T): CA 61.300 61.300 61.304 -0.004 RESID 27 (T): CB 71.460 71.460 69.978 1.482 RESID 27 (T): H 8.380 8.380 8.392 -0.012 RESID 28 (V): N 121.170 121.170 118.834 2.336 RESID 28 (V): HA 3.883 3.883 3.941 -0.058 RESID 28 (V): C 177.030 177.030 176.125 0.905 RESID 28 (V): CA 65.200 65.200 64.773 0.427 RESID 28 (V): CB 31.400 31.400 31.490 -0.090 RESID 28 (V): H 8.910 8.910 8.509 0.401 RESID 29 (E): N 116.800 116.800 120.553 -3.753 RESID 29 (E): HA 3.920 3.920 4.057 -0.137 RESID 29 (E): C 176.200 176.200 176.541 -0.341 RESID 29 (E): CA 57.250 57.250 55.475 1.775 RESID 29 (E): CB 28.170 28.170 28.247 -0.077 RESID 29 (E): H 7.990 7.990 8.032 -0.042 RESID 30 (G): N 105.500 105.500 107.642 -2.142 RESID 30 (G): C 174.900 174.900 173.716 1.184 RESID 30 (G): CA 44.460 44.460 45.309 -0.849 RESID 30 (G): H 7.950 7.950 7.547 0.403 RESID 31 (F): N 119.300 119.300 118.371 0.929 RESID 31 (F): HA 4.760 4.760 4.955 -0.195 RESID 31 (F): C 176.400 176.400 176.147 0.253 RESID 31 (F): CA 55.900 55.900 54.646 1.254 RESID 31 (F): CB 35.500 35.500 40.194 -4.694 RESID 31 (F): H 7.520 7.520 7.454 0.066 RESID 32 (T): N 112.300 112.300 116.183 -3.883 RESID 32 (T): HA 4.330 4.330 4.379 -0.049 RESID 32 (T): C 175.200 175.200 174.456 0.744 RESID 32 (T): CA 62.780 62.780 63.298 -0.518 RESID 32 (T): CB 70.350 70.350 69.577 0.773 RESID 32 (T): H 7.770 7.770 8.872 -1.102 RESID 33 (H): N 121.900 121.900 120.893 1.007 RESID 33 (H): HA 5.500 5.500 5.542 -0.042 RESID 33 (H): C 173.880 173.880 173.773 0.107 RESID 33 (H): CA 56.780 56.780 55.732 1.048 RESID 33 (H): CB 35.640 35.640 33.365 2.275 RESID 33 (H): H 9.110 9.110 8.703 0.407 RESID 34 (D): N 120.300 120.300 122.528 -2.228 RESID 34 (D): HA 5.400 5.400 5.493 -0.093 RESID 34 (D): C 175.100 175.100 174.927 0.173 RESID 34 (D): CA 53.310 53.310 53.775 -0.465 RESID 34 (D): CB 43.000 43.000 43.886 -0.886 RESID 34 (D): H 8.810 8.810 9.130 -0.320 RESID 35 (W): N 119.800 119.800 122.088 -2.288 RESID 35 (W): HA 5.730 5.730 5.733 -0.003 RESID 35 (W): C 174.900 174.900 173.469 1.431 RESID 35 (W): CA 54.900 54.900 54.398 0.502 RESID 35 (W): CB 34.670 34.670 32.902 1.768 RESID 35 (W): H 9.250 9.250 8.881 0.369 RESID 36 (M): N 120.980 120.980 123.590 -2.610 RESID 36 (M): HA 5.750 5.750 5.898 -0.148 RESID 36 (M): C 173.700 173.700 174.625 -0.925 RESID 36 (M): CA 54.830 54.830 53.789 1.041 RESID 36 (M): CB 35.220 35.220 36.128 -0.908 RESID 36 (M): H 9.080 9.080 8.896 0.184 RESID 37 (V): N 126.220 126.220 121.897 4.323 RESID 37 (V): HA 5.310 5.310 5.068 0.242 RESID 37 (V): C 172.300 172.300 174.420 -2.120 RESID 37 (V): CA 58.540 58.540 59.605 -1.065 RESID 37 (V): CB 35.070 35.070 33.356 1.714 RESID 37 (V): H 9.080 9.080 8.863 0.217 RESID 38 (F): N 120.640 120.640 117.985 2.655 RESID 38 (F): HA 5.970 5.970 5.830 0.140 RESID 38 (F): C 172.960 172.960 173.539 -0.579 RESID 38 (F): CA 56.130 56.130 55.526 0.604 RESID 38 (F): CB 43.000 43.000 42.398 0.602 RESID 38 (F): H 8.320 8.320 8.698 -0.378 RESID 39 (V): N 116.500 116.500 117.588 -1.088 RESID 39 (V): HA 5.010 5.010 5.873 -0.863 RESID 39 (V): C 174.700 174.700 174.961 -0.261 RESID 39 (V): CA 61.640 61.640 59.935 1.705 RESID 39 (V): CB 35.400 35.400 35.213 0.187 RESID 39 (V): H 8.580 8.580 8.766 -0.186 RESID 40 (R): N 124.100 124.100 122.685 1.415 RESID 40 (R): HA 5.080 5.080 4.883 0.197 RESID 40 (R): C 173.800 173.800 176.033 -2.233 RESID 40 (R): CA 54.300 54.300 53.043 1.257 RESID 40 (R): CB 33.580 33.580 33.727 -0.147 RESID 40 (R): H 9.880 9.880 8.645 1.235 RESID 41 (G): N 107.640 107.640 108.138 -0.498 RESID 41 (G): CA 43.970 43.970 43.145 0.825 RESID 41 (G): H 8.910 8.910 8.017 0.893 RESID 42 (P): HA 4.490 4.490 4.387 0.103 RESID 42 (P): C 177.300 177.300 176.092 1.208 RESID 42 (P): CA 62.440 62.440 63.076 -0.636 RESID 42 (P): CB 32.110 32.110 31.550 0.560 RESID 43 (E): N 121.050 121.050 121.091 -0.041 RESID 43 (E): HA 3.790 3.790 3.754 0.036 RESID 43 (E): C 176.110 176.110 175.297 0.813 RESID 43 (E): CA 57.850 57.850 57.453 0.397 RESID 43 (E): CB 27.850 27.850 26.867 0.983 RESID 43 (E): H 9.060 9.060 8.935 0.125 RESID 44 (H): N 114.100 114.100 111.160 2.940 RESID 44 (H): HA 4.351 4.351 4.091 0.260 RESID 44 (H): C 175.170 175.170 174.389 0.781 RESID 44 (H): CA 57.650 57.650 57.288 0.362 RESID 44 (H): CB 28.370 28.370 28.500 -0.130 RESID 44 (H): H 8.420 8.420 8.196 0.224 RESID 45 (S): N 115.540 115.540 115.770 -0.230 RESID 45 (S): HA 4.560 4.560 4.397 0.163 RESID 45 (S): C 173.700 173.700 174.310 -0.610 RESID 45 (S): CA 58.710 58.710 59.275 -0.565 RESID 45 (S): CB 64.500 64.500 63.899 0.601 RESID 45 (S): H 7.870 7.870 7.600 0.270 RESID 46 (N): N 123.900 123.900 122.791 1.109 RESID 46 (N): HA 5.120 5.120 4.590 0.530 RESID 46 (N): C 176.300 176.300 175.723 0.577 RESID 46 (N): CA 52.690 52.690 53.957 -1.267 RESID 46 (N): CB 38.730 38.730 39.440 -0.710 RESID 46 (N): H 9.480 9.480 8.670 0.810 RESID 47 (I): N 115.240 115.240 118.725 -3.485 RESID 47 (I): HA 3.940 3.940 4.121 -0.181 RESID 47 (I): C 176.000 176.000 176.571 -0.571 RESID 47 (I): CA 63.200 63.200 61.268 1.932 RESID 47 (I): CB 36.700 36.700 37.360 -0.660 RESID 47 (I): H 8.170 8.170 8.487 -0.317 RESID 48 (Q): N 123.200 123.200 120.652 2.548 RESID 48 (Q): HA 4.280 4.280 4.214 0.066 RESID 48 (Q): C 175.670 175.670 177.177 -1.507 RESID 48 (Q): CA 57.900 57.900 58.497 -0.597 RESID 48 (Q): CB 26.990 26.990 27.635 -0.645 RESID 48 (Q): H 8.850 8.850 7.982 0.868 RESID 49 (H): N 115.400 115.400 117.435 -2.035 RESID 49 (H): HA 4.570 4.570 4.371 0.199 RESID 49 (H): C 176.380 176.380 176.815 -0.435 RESID 49 (H): CA 58.750 58.750 59.197 -0.447 RESID 49 (H): CB 31.620 31.620 30.205 1.415 RESID 49 (H): H 7.400 7.400 7.897 -0.497 RESID 50 (F): N 109.800 109.800 112.209 -2.409 RESID 50 (F): HA 5.230 5.230 4.877 0.353 RESID 50 (F): C 173.800 173.800 174.667 -0.867 RESID 50 (F): CA 56.660 56.660 57.189 -0.529 RESID 50 (F): CB 41.000 41.000 40.207 0.793 RESID 50 (F): H 7.570 7.570 7.589 -0.019 RESID 51 (V): N 127.810 127.810 121.525 6.285 RESID 51 (V): HA 4.370 4.370 4.612 -0.242 RESID 51 (V): C 174.500 174.500 175.725 -1.225 RESID 51 (V): CA 63.000 63.000 62.899 0.101 RESID 51 (V): CB 33.280 33.280 32.565 0.715 RESID 51 (V): H 7.810 7.810 8.200 -0.390 RESID 52 (E): N 130.700 130.700 129.209 1.491 RESID 52 (E): HA 3.980 3.980 4.427 -0.447 RESID 52 (E): C 175.400 175.400 175.546 -0.146 RESID 52 (E): CA 58.000 58.000 57.419 0.581 RESID 52 (E): CB 31.580 31.580 31.773 -0.192 RESID 52 (E): H 9.380 9.380 8.748 0.632 RESID 53 (K): N 109.200 109.200 118.457 -9.257 RESID 53 (K): HA 4.800 4.800 4.615 0.185 RESID 53 (K): C 172.300 172.300 174.060 -1.760 RESID 53 (K): CA 54.840 54.840 55.520 -0.680 RESID 53 (K): CB 34.250 34.250 35.123 -0.873 RESID 53 (K): H 7.190 7.190 7.429 -0.239 RESID 54 (V): N 120.380 120.380 123.379 -2.999 RESID 54 (V): HA 4.770 4.770 4.704 0.066 RESID 54 (V): C 173.600 173.600 173.967 -0.367 RESID 54 (V): CA 61.040 61.040 60.177 0.863 RESID 54 (V): CB 34.700 34.700 35.276 -0.576 RESID 54 (V): H 8.450 8.450 8.668 -0.218 RESID 55 (V): N 126.920 126.920 121.354 5.566 RESID 55 (V): HA 4.700 4.700 4.915 -0.215 RESID 55 (V): C 173.800 173.800 173.353 0.447 RESID 55 (V): CA 60.870 60.870 59.807 1.063 RESID 55 (V): CB 34.100 34.100 35.749 -1.649 RESID 55 (V): H 9.260 9.260 8.508 0.752 RESID 56 (F): N 126.130 126.130 127.193 -1.063 RESID 56 (F): HA 4.722 4.722 4.865 -0.143 RESID 56 (F): C 174.000 174.000 174.821 -0.821 RESID 56 (F): CA 56.580 56.580 56.194 0.386 RESID 56 (F): CB 40.890 40.890 40.713 0.177 RESID 56 (F): H 9.290 9.290 8.793 0.497 RESID 57 (H): N 124.180 124.180 125.349 -1.169 RESID 57 (H): HA 4.800 4.800 4.917 -0.117 RESID 57 (H): C 174.700 174.700 175.169 -0.469 RESID 57 (H): CA 55.320 55.320 56.504 -1.183 RESID 57 (H): CB 30.100 30.100 28.080 2.020 RESID 57 (H): H 8.690 8.690 8.334 0.356 RESID 58 (L): N 122.050 122.050 124.337 -2.287 RESID 58 (L): HA 4.310 4.310 4.455 -0.145 RESID 58 (L): C 174.400 174.400 177.030 -2.630 RESID 58 (L): CA 55.410 55.410 54.713 0.697 RESID 58 (L): CB 41.160 41.160 42.521 -1.361 RESID 58 (L): H 9.050 9.050 8.712 0.338 RESID 59 (H): N 118.510 118.510 117.896 0.614 RESID 59 (H): C 175.300 175.300 176.518 -1.218 RESID 59 (H): CA 59.110 59.110 56.045 3.064 RESID 59 (H): CB 30.930 30.930 31.255 -0.325 RESID 59 (H): H 5.160 5.160 8.183 -3.023 RESID 60 (E): N 122.190 122.190 126.236 -4.046 RESID 60 (E): HA 3.960 3.960 4.002 -0.042 RESID 60 (E): C 175.130 175.130 176.744 -1.614 RESID 60 (E): CA 59.010 59.010 59.219 -0.209 RESID 60 (E): CB 28.820 28.820 28.565 0.255 RESID 60 (E): H 7.960 7.960 8.384 -0.424 RESID 61 (S): N 116.940 116.940 113.011 3.929 RESID 61 (S): HA 4.200 4.200 4.338 -0.138 RESID 61 (S): CA 60.010 60.010 58.473 1.537 RESID 61 (S): CB 63.140 63.140 63.488 -0.348 RESID 61 (S): H 8.540 8.540 7.712 0.828 RESID 62 (F): N 123.700 123.700 123.327 0.373 RESID 62 (F): HA 4.590 4.590 4.757 -0.167 RESID 62 (F): CA 57.400 57.400 56.289 1.111 RESID 62 (F): CB 38.400 38.400 39.270 -0.870 RESID 62 (F): H 8.640 8.640 8.095 0.545 RESID 63 (P): HA 4.410 4.410 4.521 -0.111 RESID 63 (P): C 176.400 176.400 176.435 -0.035 RESID 63 (P): CA 62.600 62.600 63.402 -0.802 RESID 63 (P): CB 31.860 31.860 32.004 -0.144 RESID 64 (R): N 116.840 116.840 121.538 -4.698 RESID 64 (R): HA 4.100 4.100 4.070 0.030 RESID 64 (R): CA 55.610 55.610 56.044 -0.434 RESID 64 (R): CB 28.830 28.830 28.185 0.645 RESID 64 (R): H 8.890 8.890 8.873 0.017 RESID 65 (P): HA 3.990 3.990 4.315 -0.325 RESID 65 (P): C 175.800 175.800 177.033 -1.233 RESID 65 (P): CA 65.810 65.810 64.454 1.356 RESID 65 (P): CB 31.880 31.880 31.990 -0.110 RESID 66 (K): N 119.035 119.035 119.246 -0.211 RESID 66 (K): HA 4.610 4.610 4.506 0.104 RESID 66 (K): C 175.400 175.400 175.825 -0.425 RESID 66 (K): CA 55.453 55.453 55.658 -0.205 RESID 66 (K): CB 31.730 31.730 32.382 -0.652 RESID 66 (K): H 7.630 7.630 7.901 -0.271 RESID 67 (R): N 127.394 127.394 128.934 -1.540 RESID 67 (R): HA 4.740 4.740 4.664 0.076 RESID 67 (R): C 174.500 174.500 175.224 -0.724 RESID 67 (R): CA 52.800 52.800 52.527 0.273 RESID 67 (R): CB 29.714 29.714 29.101 0.613 RESID 67 (R): H 8.855 8.855 8.676 0.179 RESID 68 (V): N 124.388 124.388 121.129 3.259 RESID 68 (V): HA 4.580 4.580 4.809 -0.229 RESID 68 (V): C 176.850 176.850 176.015 0.835 RESID 68 (V): CA 62.073 62.073 61.545 0.528 RESID 68 (V): CB 33.604 33.604 32.240 1.364 RESID 68 (V): H 8.681 8.681 7.988 0.693 RESID 69 (C): N 127.080 127.080 127.647 -0.567 RESID 69 (C): HA 5.070 5.070 4.830 0.240 RESID 69 (C): CA 58.346 58.346 58.286 0.060 RESID 69 (C): CB 30.170 30.170 29.932 0.238 RESID 69 (C): H 9.455 9.455 9.219 0.236 RESID 70 (K): N 125.480 125.480 124.408 1.072 RESID 70 (K): HA 4.490 4.490 4.606 -0.116 RESID 70 (K): C 174.300 174.300 176.375 -2.075 RESID 70 (K): CA 57.360 57.360 57.382 -0.022 RESID 70 (K): CB 33.170 33.170 33.658 -0.488 RESID 70 (K): H 9.050 9.050 8.632 0.418 RESID 71 (D): N 116.940 116.940 121.198 -4.258 RESID 71 (D): HA 5.100 5.100 4.826 0.274 RESID 71 (D): CA 51.080 51.080 51.958 -0.878 RESID 71 (D): CB 43.380 43.380 41.700 1.680 RESID 71 (D): H 7.620 7.620 8.007 -0.387 RESID 72 (P): HA 3.260 3.260 4.171 -0.911 RESID 72 (P): CA 60.650 60.650 62.751 -2.101 RESID 72 (P): CB 30.040 30.040 30.712 -0.672 RESID 73 (P): HA 4.100 4.100 3.916 0.184 RESID 73 (P): C 174.700 174.700 176.227 -1.527 RESID 73 (P): CA 61.690 61.690 63.943 -2.253 RESID 73 (P): CB 34.040 34.040 31.384 2.656 RESID 74 (Y): N 125.400 125.400 123.935 1.465 RESID 74 (Y): HA 4.850 4.850 4.388 0.462 RESID 74 (Y): C 172.900 172.900 176.098 -3.198 RESID 74 (Y): CA 55.670 55.670 59.365 -3.695 RESID 74 (Y): CB 35.400 35.400 37.524 -2.124 RESID 74 (Y): H 8.960 8.960 8.325 0.635 RESID 75 (K): N 121.400 121.400 120.696 0.704 RESID 75 (K): HA 5.590 5.590 5.497 0.093 RESID 75 (K): C 173.800 173.800 174.533 -0.733 RESID 75 (K): CA 54.650 54.650 54.425 0.225 RESID 75 (K): CB 35.890 35.890 37.376 -1.486 RESID 75 (K): H 7.670 7.670 8.020 -0.350 RESID 76 (V): N 119.800 119.800 121.386 -1.586 RESID 76 (V): HA 3.890 3.890 4.275 -0.385 RESID 76 (V): C 173.900 173.900 174.247 -0.347 RESID 76 (V): CA 61.730 61.730 60.507 1.223 RESID 76 (V): CB 35.540 35.540 35.651 -0.111 RESID 76 (V): H 8.180 8.180 8.553 -0.373 RESID 77 (E): N 126.190 126.190 126.154 0.036 RESID 77 (E): HA 4.950 4.950 5.069 -0.119 RESID 77 (E): C 174.700 174.700 175.334 -0.634 RESID 77 (E): CA 54.940 54.940 54.937 0.003 RESID 77 (E): CB 31.550 31.550 31.854 -0.304 RESID 77 (E): H 8.270 8.270 8.677 -0.407 RESID 78 (E): N 126.180 126.180 123.446 2.734 RESID 78 (E): HA 4.450 4.450 4.580 -0.130 RESID 78 (E): C 175.400 175.400 173.627 1.773 RESID 78 (E): CA 54.000 54.000 54.124 -0.124 RESID 78 (E): CB 37.100 37.100 33.820 3.280 RESID 78 (E): H 7.870 7.870 7.984 -0.114 RESID 79 (S): N 112.109 112.109 114.653 -2.544 RESID 79 (S): HA 5.560 5.560 5.520 0.040 RESID 79 (S): C 172.490 172.490 173.739 -1.249 RESID 79 (S): CA 57.754 57.754 56.142 1.612 RESID 79 (S): CB 65.861 65.861 65.629 0.232 RESID 79 (S): H 7.714 7.714 8.454 -0.740 RESID 80 (G): N 106.048 106.048 110.311 -4.263 RESID 80 (G): C 172.630 172.630 172.041 0.589 RESID 80 (G): CA 45.700 45.700 45.412 0.288 RESID 80 (G): H 8.828 8.828 8.978 -0.150 RESID 81 (Y): N 115.280 115.280 115.968 -0.688 RESID 81 (Y): HA 5.680 5.680 5.363 0.317 RESID 81 (Y): C 174.100 174.100 174.122 -0.022 RESID 81 (Y): CA 55.500 55.500 57.467 -1.967 RESID 81 (Y): CB 41.000 41.000 40.795 0.205 RESID 81 (Y): H 8.770 8.770 8.021 0.749 RESID 82 (A): N 122.350 122.350 123.498 -1.148 RESID 82 (A): HA 4.440 4.440 4.526 -0.086 RESID 82 (A): CA 51.040 51.040 50.936 0.104 RESID 82 (A): CB 22.400 22.400 20.954 1.446 RESID 82 (A): H 7.160 7.160 7.127 0.033 RESID 83 (G): N 107.100 107.100 109.241 -2.141 RESID 83 (G): C 172.500 172.500 173.507 -1.007 RESID 83 (G): CA 44.610 44.610 44.690 -0.080 RESID 83 (G): H 8.220 8.220 8.307 -0.087 RESID 84 (F): N 111.660 111.660 116.618 -4.958 RESID 84 (F): HA 4.690 4.690 4.569 0.121 RESID 84 (F): C 172.460 172.460 173.179 -0.719 RESID 84 (F): CA 56.500 56.500 55.731 0.769 RESID 84 (F): CB 38.580 38.580 40.035 -1.455 RESID 84 (F): H 7.700 7.700 7.908 -0.208 RESID 85 (I): N 117.810 117.810 121.392 -3.582 RESID 85 (I): HA 4.310 4.310 4.051 0.259 RESID 85 (I): CA 59.340 59.340 60.577 -1.237 RESID 85 (I): CB 35.260 35.260 36.520 -1.260 RESID 85 (I): H 8.340 8.340 8.296 0.044 RESID 86 (L): N 108.130 108.130 129.313 -21.183 RESID 86 (L): HA 4.980 4.980 4.979 0.001 RESID 86 (L): CA 53.200 53.200 50.966 2.234 RESID 86 (L): CB 45.300 45.300 44.880 0.420 RESID 86 (L): H 9.900 9.900 8.676 1.224 RESID 87 (P): HA 5.100 5.100 4.615 0.485 RESID 87 (P): C 175.340 175.340 176.000 -0.660 RESID 87 (P): CA 63.110 63.110 63.185 -0.075 RESID 87 (P): CB 31.560 31.560 31.023 0.537 RESID 88 (I): N 126.000 126.000 127.254 -1.254 RESID 88 (I): HA 4.790 4.790 4.424 0.366 RESID 88 (I): C 176.100 176.100 174.990 1.110 RESID 88 (I): CA 60.560 60.560 60.646 -0.086 RESID 88 (I): CB 42.000 42.000 39.300 2.700 RESID 88 (I): H 9.380 9.380 8.916 0.464 RESID 89 (E): N 123.900 123.900 128.221 -4.321 RESID 89 (E): HA 5.200 5.200 5.070 0.130 RESID 89 (E): C 173.800 173.800 175.286 -1.486 RESID 89 (E): CA 53.970 53.970 54.471 -0.501 RESID 89 (E): CB 34.380 34.380 31.930 2.450 RESID 89 (E): H 9.320 9.320 8.665 0.655 RESID 90 (V): N 123.980 123.980 124.828 -0.848 RESID 90 (V): HA 4.160 4.160 3.896 0.264 RESID 90 (V): C 174.800 174.800 174.301 0.499 RESID 90 (V): CA 61.390 61.390 61.919 -0.529 RESID 90 (V): CB 32.490 32.490 32.736 -0.246 RESID 90 (V): H 8.630 8.630 7.892 0.738 RESID 91 (Y): N 124.230 124.230 125.489 -1.259 RESID 91 (Y): HA 4.660 4.660 4.514 0.146 RESID 91 (Y): C 176.800 176.800 175.638 1.162 RESID 91 (Y): CA 56.700 56.700 56.679 0.021 RESID 91 (Y): CB 40.240 40.240 40.297 -0.057 RESID 91 (Y): H 8.640 8.640 8.668 -0.028 RESID 92 (F): N 121.200 121.200 118.901 2.299 RESID 92 (F): HA 5.660 5.660 5.380 0.280 RESID 92 (F): CA 56.510 56.510 55.540 0.970 RESID 92 (F): CB 42.000 42.000 43.375 -1.375 RESID 92 (F): H 8.750 8.750 8.637 0.113 RESID 93 (K): N 123.450 123.450 123.080 0.370 RESID 93 (K): HA 4.600 4.600 4.655 -0.055 RESID 93 (K): C 174.200 174.200 175.160 -0.960 RESID 93 (K): CA 55.180 55.180 55.730 -0.549 RESID 93 (K): CB 31.680 31.680 31.572 0.108 RESID 93 (K): H 8.560 8.560 8.971 -0.411 RESID 94 (N): N 118.800 118.800 123.020 -4.220 RESID 94 (N): HA 4.440 4.440 4.818 -0.378 RESID 94 (N): CA 51.210 51.210 52.511 -1.301 RESID 94 (N): CB 39.800 39.800 41.359 -1.559 RESID 94 (N): H 7.820 7.820 8.054 -0.234 RESID 95 (K): HA 4.330 4.330 4.585 -0.255 RESID 95 (K): C 175.800 175.800 175.516 0.284 RESID 95 (K): CA 56.210 56.210 56.253 -0.043 RESID 95 (K): CB 33.010 33.010 31.760 1.250 RESID 96 (E): N 118.330 118.330 120.475 -2.145 RESID 96 (E): HA 4.510 4.510 4.351 0.159 RESID 96 (E): C 173.200 173.200 175.693 -2.493 RESID 96 (E): CA 54.100 54.100 55.191 -1.091 RESID 96 (E): CB 31.470 31.470 30.622 0.848 RESID 96 (E): H 7.120 7.120 7.595 -0.475 RESID 97 (E): N 115.630 115.630 119.862 -4.232 RESID 97 (E): HA 4.430 4.430 4.163 0.267 RESID 97 (E): CA 54.860 54.860 55.866 -1.006 RESID 97 (E): CB 29.270 29.270 29.302 -0.032 RESID 97 (E): H 8.060 8.060 8.402 -0.342 RESID 98 (P): HA 5.000 5.000 4.248 0.752 RESID 98 (P): C 175.900 175.900 176.580 -0.680 RESID 98 (P): CA 62.160 62.160 63.985 -1.825 RESID 98 (P): CB 34.000 34.000 32.097 1.903 RESID 99 (R): N 122.800 122.800 120.247 2.553 RESID 99 (R): HA 4.630 4.630 4.220 0.410 RESID 99 (R): C 175.800 175.800 176.381 -0.581 RESID 99 (R): CA 56.200 56.200 57.136 -0.936 RESID 99 (R): CB 30.410 30.410 30.836 -0.426 RESID 99 (R): H 8.602 8.602 8.813 -0.211 RESID 100 (K): N 113.220 113.220 115.103 -1.883 RESID 100 (K): HA 4.940 4.940 4.571 0.369 RESID 100 (K): C 174.100 174.100 174.207 -0.107 RESID 100 (K): CA 53.391 53.391 54.361 -0.970 RESID 100 (K): CB 34.720 34.720 35.578 -0.858 RESID 100 (K): H 7.650 7.650 7.221 0.429 RESID 101 (V): N 116.230 116.230 115.351 0.879 RESID 101 (V): HA 4.270 4.270 4.389 -0.119 RESID 101 (V): C 171.600 171.600 173.165 -1.565 RESID 101 (V): CA 60.260 60.260 59.433 0.827 RESID 101 (V): CB 35.180 35.180 35.696 -0.516 RESID 101 (V): H 8.120 8.120 8.120 0.000 RESID 102 (R): N 124.980 124.980 124.137 0.843 RESID 102 (R): HA 5.160 5.160 4.764 0.396 RESID 102 (R): C 174.340 174.340 174.831 -0.491 RESID 102 (R): CA 53.750 53.750 54.840 -1.090 RESID 102 (R): CB 33.350 33.350 31.928 1.422 RESID 102 (R): H 7.930 7.930 8.063 -0.133 RESID 103 (F): N 124.590 124.590 126.129 -1.539 RESID 103 (F): HA 4.792 4.792 4.742 0.050 RESID 103 (F): C 174.280 174.280 174.470 -0.190 RESID 103 (F): CA 55.480 55.480 54.699 0.781 RESID 103 (F): CB 42.250 42.250 40.680 1.570 RESID 103 (F): H 9.390 9.390 9.207 0.183 RESID 104 (D): N 124.700 124.700 124.457 0.243 RESID 104 (D): HA 4.799 4.799 4.600 0.199 RESID 104 (D): C 174.500 174.500 174.761 -0.261 RESID 104 (D): CA 54.390 54.390 53.812 0.578 RESID 104 (D): CB 40.230 40.230 40.414 -0.184 RESID 104 (D): H 9.010 9.010 8.994 0.016 RESID 105 (Y): N 129.840 129.840 124.371 5.469 RESID 105 (Y): HA 4.070 4.070 4.678 -0.608 RESID 105 (Y): C 173.100 173.100 172.938 0.162 RESID 105 (Y): CA 58.680 58.680 57.056 1.624 RESID 105 (Y): CB 41.850 41.850 42.620 -0.770 RESID 105 (Y): H 8.140 8.140 8.003 0.137 RESID 106 (D): N 126.800 126.800 126.890 -0.090 RESID 106 (D): HA 4.220 4.220 4.364 -0.144 RESID 106 (D): C 172.900 172.900 174.714 -1.814 RESID 106 (D): CA 53.510 53.510 53.260 0.250 RESID 106 (D): CB 39.500 39.500 41.111 -1.611 RESID 106 (D): H 7.730 7.730 8.212 -0.482 RESID 107 (L): N 132.150 132.150 128.566 3.584 RESID 107 (L): HA 2.840 2.840 3.554 -0.714 RESID 107 (L): C 172.100 172.100 174.931 -2.831 RESID 107 (L): CA 53.200 53.200 53.835 -0.635 RESID 107 (L): CB 39.240 39.240 40.410 -1.170 RESID 107 (L): H 7.770 7.770 7.576 0.194 RESID 108 (F): N 118.960 118.960 122.174 -3.214 RESID 108 (F): HA 4.690 4.690 4.798 -0.108 RESID 108 (F): C 174.300 174.300 173.674 0.626 RESID 108 (F): CA 54.690 54.690 55.359 -0.669 RESID 108 (F): CB 40.290 40.290 40.597 -0.307 RESID 108 (F): H 6.060 6.060 7.547 -1.487 RESID 109 (L): N 118.900 118.900 121.902 -3.002 RESID 109 (L): HA 4.400 4.400 4.501 -0.101 RESID 109 (L): CA 52.160 52.160 52.723 -0.563 RESID 109 (L): CB 43.080 43.080 45.182 -2.102 RESID 109 (L): H 8.388 8.388 8.166 0.222 RESID 111 (L): HA 4.440 4.440 4.650 -0.210 RESID 111 (L): C 177.300 177.300 177.704 -0.404 RESID 111 (L): CA 54.220 54.220 54.469 -0.249 RESID 111 (L): CB 43.870 43.870 42.776 1.094 RESID 112 (E): N 120.660 120.660 122.044 -1.384 RESID 112 (E): HA 4.170 4.170 4.044 0.126 RESID 112 (E): CA 58.460 58.460 58.141 0.319 RESID 112 (E): CB 29.190 29.190 29.151 0.039 RESID 112 (E): H 8.780 8.780 8.838 -0.058 RESID 113 (G): C 173.900 173.900 173.488 0.412 RESID 113 (G): CA 44.950 44.950 44.609 0.341 RESID 114 (H): N 120.890 120.890 122.034 -1.144 RESID 114 (H): HA 4.906 4.906 4.849 0.057 RESID 114 (H): CA 54.770 54.770 53.512 1.258 RESID 114 (H): CB 30.590 30.590 32.214 -1.624 RESID 114 (H): H 7.934 7.934 8.166 -0.232 RESID 115 (P): HA 4.800 4.800 4.337 0.463 RESID 115 (P): CA 62.090 62.090 62.153 -0.063 RESID 115 (P): CB 30.680 30.680 31.104 -0.423 RESID 116 (P): HA 4.210 4.210 4.886 -0.676 RESID 116 (P): C 176.600 176.600 176.807 -0.207 RESID 116 (P): CB 32.300 32.300 32.342 -0.042 RESID 117 (V): N 127.480 127.480 120.829 6.651 RESID 117 (V): HA 3.790 3.790 4.400 -0.610 RESID 117 (V): CA 62.700 62.700 60.953 1.747 RESID 117 (V): CB 33.200 33.200 34.902 -1.702 RESID 117 (V): H 8.890 8.890 8.423 0.467 RESID 118 (N): HA 4.990 4.990 5.122 -0.132 RESID 118 (N): C 172.700 172.700 173.873 -1.173 RESID 118 (N): CA 53.360 53.360 52.931 0.429 RESID 118 (N): CB 39.200 39.200 39.882 -0.682 RESID 119 (H): N 124.930 124.930 126.105 -1.175 RESID 119 (H): HA 4.820 4.820 5.128 -0.308 RESID 119 (H): C 173.500 173.500 173.183 0.317 RESID 119 (H): CA 56.970 56.970 55.212 1.758 RESID 119 (H): CB 34.270 34.270 33.348 0.922 RESID 119 (H): H 8.790 8.790 8.352 0.438 RESID 120 (L): N 128.280 128.280 124.284 3.996 RESID 120 (L): HA 4.950 4.950 4.632 0.318 RESID 120 (L): C 174.030 174.030 175.565 -1.535 RESID 120 (L): CA 54.000 54.000 53.497 0.503 RESID 120 (L): CB 46.600 46.600 45.014 1.586 RESID 120 (L): H 7.460 7.460 8.312 -0.852 RESID 121 (R): N 128.060 128.060 122.507 5.553 RESID 121 (R): HA 4.640 4.640 4.638 0.001 RESID 121 (R): C 173.400 173.400 173.843 -0.443 RESID 121 (R): CA 54.360 54.360 54.964 -0.604 RESID 121 (R): CB 34.260 34.260 34.409 -0.149 RESID 121 (R): H 9.860 9.860 8.595 1.265 RESID 122 (C): N 125.290 125.290 124.618 0.672 RESID 122 (C): HA 5.020 5.020 5.229 -0.209 RESID 122 (C): C 174.600 174.600 173.633 0.967 RESID 122 (C): CA 58.290 58.290 57.158 1.132 RESID 122 (C): CB 28.030 28.030 30.206 -2.176 RESID 122 (C): H 8.835 8.835 8.654 0.181 RESID 123 (E): N 125.920 125.920 127.557 -1.637 RESID 123 (E): HA 4.680 4.680 4.525 0.155 RESID 123 (E): C 174.500 174.500 174.839 -0.339 RESID 123 (E): CA 54.420 54.420 54.679 -0.259 RESID 123 (E): CB 32.583 32.583 32.669 -0.086 RESID 123 (E): H 8.970 8.970 8.976 -0.006 RESID 124 (K): N 121.837 121.837 126.200 -4.363 RESID 124 (K): HA 4.960 4.960 4.823 0.137 RESID 124 (K): C 175.700 175.700 176.107 -0.407 RESID 124 (K): CA 55.357 55.357 55.639 -0.283 RESID 124 (K): CB 34.189 34.189 33.356 0.833 RESID 124 (K): H 8.652 8.652 8.534 0.118 RESID 125 (L): N 127.000 127.000 129.159 -2.159 RESID 125 (L): HA 4.650 4.650 4.485 0.165 RESID 125 (L): C 175.110 175.110 175.473 -0.363 RESID 125 (L): CA 53.854 53.854 54.298 -0.444 RESID 125 (L): CB 44.267 44.267 43.117 1.150 RESID 125 (L): H 9.175 9.175 9.113 0.062 RESID 126 (T): N 117.779 117.779 118.900 -1.121 RESID 126 (T): HA 4.650 4.650 4.615 0.035 RESID 126 (T): C 173.200 173.200 173.513 -0.313 RESID 126 (T): CA 62.036 62.036 61.612 0.424 RESID 126 (T): CB 70.284 70.284 70.088 0.196 RESID 126 (T): H 8.331 8.331 8.269 0.062 RESID 127 (F): N 126.576 126.576 127.469 -0.893 RESID 127 (F): HA 4.590 4.590 4.716 -0.126 RESID 127 (F): C 174.860 174.860 174.193 0.667 RESID 127 (F): CA 56.864 56.864 55.881 0.983 RESID 127 (F): CB 39.000 39.000 40.461 -1.461 RESID 127 (F): H 9.051 9.051 9.107 -0.056 RESID 128 (N): N 123.040 123.040 122.872 0.168 RESID 128 (N): HA 4.620 4.620 4.715 -0.095 RESID 128 (N): CA 54.480 54.480 53.479 1.001 RESID 128 (N): CB 39.460 39.460 38.898 0.562 RESID 128 (N): H 8.880 8.880 8.818 0.062 RESID 129 (N): HA 4.760 4.760 4.573 0.187 RESID 129 (N): CA 52.900 52.900 53.569 -0.669 RESID 129 (N): CB 38.730 38.730 36.740 1.990 RESID 130 (P): HA 4.790 4.790 4.561 0.229 RESID 130 (P): C 177.470 177.470 176.851 0.619 RESID 130 (P): CA 62.574 62.574 62.753 -0.179 RESID 130 (P): CB 32.310 32.310 32.506 -0.196 RESID 131 (T): N 113.400 113.400 111.233 2.167 RESID 131 (T): HA 4.300 4.300 4.297 0.003 RESID 131 (T): C 175.200 175.200 175.901 -0.701 RESID 131 (T): CA 62.200 62.200 61.400 0.800 RESID 131 (T): CB 70.600 70.600 69.712 0.888 RESID 131 (T): H 8.950 8.950 8.092 0.858 RESID 132 (E): N 122.199 122.199 124.743 -2.544 RESID 132 (E): HA 4.010 4.010 3.876 0.134 RESID 132 (E): C 178.700 178.700 178.029 0.671 RESID 132 (E): CA 60.294 60.294 60.571 -0.277 RESID 132 (E): CB 29.161 29.161 29.571 -0.410 RESID 132 (E): H 8.932 8.932 9.067 -0.135 RESID 133 (D): N 116.324 116.324 117.554 -1.230 RESID 133 (D): HA 4.330 4.330 4.389 -0.059 RESID 133 (D): C 177.800 177.800 178.348 -0.548 RESID 133 (D): CA 57.360 57.360 56.786 0.574 RESID 133 (D): CB 41.823 41.823 39.899 1.924 RESID 133 (D): H 8.490 8.490 8.865 -0.375 RESID 134 (F): N 119.914 119.914 122.263 -2.349 RESID 134 (F): HA 4.610 4.610 4.245 0.365 RESID 134 (F): C 177.300 177.300 177.084 0.216 RESID 134 (F): CA 59.538 59.538 60.260 -0.722 RESID 134 (F): CB 39.200 39.200 39.454 -0.254 RESID 134 (F): H 7.787 7.787 7.753 0.034 RESID 135 (R): N 119.794 119.794 120.616 -0.822 RESID 135 (R): HA 3.350 3.350 3.776 -0.426 RESID 135 (R): C 177.370 177.370 178.094 -0.724 RESID 135 (R): CA 60.376 60.376 60.049 0.327 RESID 135 (R): CB 30.396 30.396 30.028 0.368 RESID 135 (R): H 9.087 9.087 8.462 0.625 RESID 136 (R): N 114.554 114.554 118.794 -4.240 RESID 136 (R): HA 3.820 3.820 3.962 -0.142 RESID 136 (R): C 178.950 178.950 178.609 0.341 RESID 136 (R): CA 59.300 59.300 59.600 -0.300 RESID 136 (R): CB 30.217 30.217 30.027 0.190 RESID 136 (R): H 7.747 7.747 8.548 -0.801 RESID 137 (K): N 118.298 118.298 118.728 -0.430 RESID 137 (K): HA 3.900 3.900 4.016 -0.116 RESID 137 (K): C 177.980 177.980 178.895 -0.915 RESID 137 (K): CA 60.395 60.395 59.385 1.010 RESID 137 (K): CB 32.447 32.447 32.276 0.171 RESID 137 (K): H 7.154 7.154 7.399 -0.245 RESID 138 (L): N 117.159 117.159 119.213 -2.054 RESID 138 (L): HA 3.420 3.420 3.789 -0.369 RESID 138 (L): C 179.100 179.100 178.576 0.524 RESID 138 (L): CA 57.231 57.231 57.251 -0.020 RESID 138 (L): CB 42.328 42.328 41.590 0.738 RESID 138 (L): H 7.709 7.709 7.790 -0.081 RESID 139 (L): N 115.158 115.158 116.412 -1.254 RESID 139 (L): HA 4.150 4.150 4.140 0.010 RESID 139 (L): C 177.600 177.600 178.548 -0.948 RESID 139 (L): CA 55.529 55.529 56.561 -1.032 RESID 139 (L): CB 41.744 41.744 41.983 -0.239 RESID 139 (L): H 7.507 7.507 8.141 -0.634 RESID 140 (K): N 120.256 120.256 119.168 1.088 RESID 140 (K): HA 4.110 4.110 4.070 0.040 RESID 140 (K): C 175.800 175.800 177.028 -1.228 RESID 140 (K): CA 57.052 57.052 57.153 -0.101 RESID 140 (K): CB 32.646 32.646 32.818 -0.172 RESID 140 (K): H 7.304 7.304 7.517 -0.213 N HA C CA CB H RESID 5 (A): -2.548 0.101 ----- 0.030 0.626 -0.331 RESID 6 (S): ----- -0.091 ----- 0.794 -1.563 ----- RESID 7 (S): ----- -0.030 ----- -0.720 0.792 ----- RESID 8 (C): ----- -0.023 0.784 0.535 0.180 ----- RESID 9 (A): -6.552 -0.503 1.293 1.760 -0.405 -0.425 RESID 10 (V): -2.888 -0.101 -0.959 0.513 0.887 -0.186 RESID 11 (Q): 1.937 0.284 0.173 -0.340 0.745 0.236 RESID 12 (V): 1.446 0.271 -0.586 0.393 1.689 0.281 RESID 13 (K): 0.020 -0.004 -0.313 0.075 0.805 -0.141 RESID 14 (L): -4.728 -0.429 -0.542 0.228 1.169 -0.278 RESID 15 (E): -2.487 -0.276 -1.105 1.024 -0.607 0.060 RESID 16 (L): -3.042 -0.123 -1.404 0.181 3.783 0.407 RESID 17 (G): -2.995 ----- -1.379 2.127 ----- -1.702 RESID 18 (H): -5.110 0.688 -0.141 0.028 1.738 -0.436 RESID 19 (R): -2.280 -0.210 1.311 -0.521 0.546 0.494 RESID 20 (A): -4.912 0.426 0.567 0.977 1.573 -0.474 RESID 21 (Q): -2.455 0.196 ----- 0.046 -0.231 0.237 RESID 22 (V): ----- -1.064 1.485 2.783 -3.081 ----- RESID 23 (R): 1.930 -0.531 ----- 1.261 0.994 -0.149 RESID 24 (K): ----- -0.096 0.653 0.614 -0.628 ----- RESID 25 (K): -3.575 0.119 ----- -0.538 2.062 -0.035 RESID 26 (P): ----- 0.307 0.534 -0.635 0.090 ----- RESID 27 (T): -3.228 0.238 0.239 -0.004 1.482 -0.012 RESID 28 (V): 2.336 -0.058 0.905 0.427 -0.090 0.401 RESID 29 (E): -3.753 -0.137 -0.341 1.775 -0.077 -0.042 RESID 30 (G): -2.142 ----- 1.184 -0.849 ----- 0.403 RESID 31 (F): 0.929 -0.195 0.253 1.254 -4.694 0.066 RESID 32 (T): -3.883 -0.049 0.744 -0.518 0.773 -1.102 RESID 33 (H): 1.007 -0.042 0.107 1.048 2.275 0.407 RESID 34 (D): -2.228 -0.093 0.173 -0.465 -0.886 -0.320 RESID 35 (W): -2.288 -0.003 1.431 0.502 1.768 0.369 RESID 36 (M): -2.610 -0.148 -0.925 1.041 -0.908 0.184 RESID 37 (V): 4.323 0.242 -2.120 -1.065 1.714 0.217 RESID 38 (F): 2.655 0.140 -0.579 0.604 0.602 -0.378 RESID 39 (V): -1.088 -0.863 -0.261 1.705 0.187 -0.186 RESID 40 (R): 1.415 0.197 -2.233 1.257 -0.147 1.235 RESID 41 (G): -0.498 ----- ----- 0.825 ----- 0.893 RESID 42 (P): ----- 0.103 1.208 -0.636 0.560 ----- RESID 43 (E): -0.041 0.036 0.813 0.397 0.983 0.125 RESID 44 (H): 2.940 0.260 0.781 0.362 -0.130 0.224 RESID 45 (S): -0.230 0.163 -0.610 -0.565 0.601 0.270 RESID 46 (N): 1.109 0.530 0.577 -1.267 -0.710 0.810 RESID 47 (I): -3.485 -0.181 -0.571 1.932 -0.660 -0.317 RESID 48 (Q): 2.548 0.066 -1.507 -0.597 -0.645 0.868 RESID 49 (H): -2.035 0.199 -0.435 -0.447 1.415 -0.497 RESID 50 (F): -2.409 0.353 -0.867 -0.529 0.793 -0.019 RESID 51 (V): 6.285 -0.242 -1.225 0.101 0.715 -0.390 RESID 52 (E): 1.491 -0.447 -0.146 0.581 -0.192 0.632 RESID 53 (K): -9.257 0.185 -1.760 -0.680 -0.873 -0.239 RESID 54 (V): -2.999 0.066 -0.367 0.863 -0.576 -0.218 RESID 55 (V): 5.566 -0.215 0.447 1.063 -1.649 0.752 RESID 56 (F): -1.063 -0.143 -0.821 0.386 0.177 0.497 RESID 57 (H): -1.169 -0.117 -0.469 -1.183 2.020 0.356 RESID 58 (L): -2.287 -0.145 -2.630 0.697 -1.361 0.338 RESID 59 (H): 0.614 ----- -1.218 3.064 -0.325 -3.023 RESID 60 (E): -4.046 -0.042 -1.614 -0.209 0.255 -0.424 RESID 61 (S): 3.929 -0.138 ----- 1.537 -0.348 0.828 RESID 62 (F): 0.373 -0.167 ----- 1.111 -0.870 0.545 RESID 63 (P): ----- -0.111 -0.035 -0.802 -0.144 ----- RESID 64 (R): -4.698 0.030 ----- -0.434 0.645 0.017 RESID 65 (P): ----- -0.325 -1.233 1.356 -0.110 ----- RESID 66 (K): -0.211 0.104 -0.425 -0.205 -0.652 -0.271 RESID 67 (R): -1.540 0.076 -0.724 0.273 0.613 0.179 RESID 68 (V): 3.259 -0.229 0.835 0.528 1.364 0.693 RESID 69 (C): -0.567 0.240 ----- 0.060 0.238 0.236 RESID 70 (K): 1.072 -0.116 -2.075 -0.022 -0.488 0.418 RESID 71 (D): -4.258 0.274 ----- -0.878 1.680 -0.387 RESID 72 (P): ----- -0.911 ----- -2.101 -0.672 ----- RESID 73 (P): ----- 0.184 -1.527 -2.253 2.656 ----- RESID 74 (Y): 1.465 0.462 -3.198 -3.695 -2.124 0.635 RESID 75 (K): 0.704 0.093 -0.733 0.225 -1.486 -0.350 RESID 76 (V): -1.586 -0.385 -0.347 1.223 -0.111 -0.373 RESID 77 (E): 0.036 -0.119 -0.634 0.003 -0.304 -0.407 RESID 78 (E): 2.734 -0.130 1.773 -0.124 3.280 -0.114 RESID 79 (S): -2.544 0.040 -1.249 1.612 0.232 -0.740 RESID 80 (G): -4.263 ----- 0.589 0.288 ----- -0.150 RESID 81 (Y): -0.688 0.317 -0.022 -1.967 0.205 0.749 RESID 82 (A): -1.148 -0.086 ----- 0.104 1.446 0.033 RESID 83 (G): -2.141 ----- -1.007 -0.080 ----- -0.087 RESID 84 (F): -4.958 0.121 -0.719 0.769 -1.455 -0.208 RESID 85 (I): -3.582 0.259 ----- -1.237 -1.260 0.044 RESID 86 (L): -21.183 0.001 ----- 2.234 0.420 1.224 RESID 87 (P): ----- 0.485 -0.660 -0.075 0.537 ----- RESID 88 (I): -1.254 0.366 1.110 -0.086 2.700 0.464 RESID 89 (E): -4.321 0.130 -1.486 -0.501 2.450 0.655 RESID 90 (V): -0.848 0.264 0.499 -0.529 -0.246 0.738 RESID 91 (Y): -1.259 0.146 1.162 0.021 -0.057 -0.028 RESID 92 (F): 2.299 0.280 ----- 0.970 -1.375 0.113 RESID 93 (K): 0.370 -0.055 -0.960 -0.549 0.108 -0.411 RESID 94 (N): -4.220 -0.378 ----- -1.301 -1.559 -0.234 RESID 95 (K): ----- -0.255 0.284 -0.043 1.250 ----- RESID 96 (E): -2.145 0.159 -2.493 -1.091 0.848 -0.475 RESID 97 (E): -4.232 0.267 ----- -1.006 -0.032 -0.342 RESID 98 (P): ----- 0.752 -0.680 -1.825 1.903 ----- RESID 99 (R): 2.553 0.410 -0.581 -0.936 -0.426 -0.211 RESID 100 (K): -1.883 0.369 -0.107 -0.970 -0.858 0.429 RESID 101 (V): 0.879 -0.119 -1.565 0.827 -0.516 0.000 RESID 102 (R): 0.843 0.396 -0.491 -1.090 1.422 -0.133 RESID 103 (F): -1.539 0.050 -0.190 0.781 1.570 0.183 RESID 104 (D): 0.243 0.199 -0.261 0.578 -0.184 0.016 RESID 105 (Y): 5.469 -0.608 0.162 1.624 -0.770 0.137 RESID 106 (D): -0.090 -0.144 -1.814 0.250 -1.611 -0.482 RESID 107 (L): 3.584 -0.714 -2.831 -0.635 -1.170 0.194 RESID 108 (F): -3.214 -0.108 0.626 -0.669 -0.307 -1.487 RESID 109 (L): -3.002 -0.101 ----- -0.563 -2.102 0.222 RESID 111 (L): ----- -0.210 -0.404 -0.249 1.094 ----- RESID 112 (E): -1.384 0.126 ----- 0.319 0.039 -0.058 RESID 113 (G): ----- ----- 0.412 0.341 ----- ----- RESID 114 (H): -1.144 0.057 ----- 1.258 -1.624 -0.232 RESID 115 (P): ----- 0.463 ----- -0.063 -0.423 ----- RESID 116 (P): ----- -0.676 -0.207 ----- -0.042 ----- RESID 117 (V): 6.651 -0.610 ----- 1.747 -1.702 0.467 RESID 118 (N): ----- -0.132 -1.173 0.429 -0.682 ----- RESID 119 (H): -1.175 -0.308 0.317 1.758 0.922 0.438 RESID 120 (L): 3.996 0.318 -1.535 0.503 1.586 -0.852 RESID 121 (R): 5.553 0.001 -0.443 -0.604 -0.149 1.265 RESID 122 (C): 0.672 -0.209 0.967 1.132 -2.176 0.181 RESID 123 (E): -1.637 0.155 -0.339 -0.259 -0.086 -0.006 RESID 124 (K): -4.363 0.137 -0.407 -0.283 0.833 0.118 RESID 125 (L): -2.159 0.165 -0.363 -0.444 1.150 0.062 RESID 126 (T): -1.121 0.035 -0.313 0.424 0.196 0.062 RESID 127 (F): -0.893 -0.126 0.667 0.983 -1.461 -0.056 RESID 128 (N): 0.168 -0.095 ----- 1.001 0.562 0.062 RESID 129 (N): ----- 0.187 ----- -0.669 1.990 ----- RESID 130 (P): ----- 0.229 0.619 -0.179 -0.196 ----- RESID 131 (T): 2.167 0.003 -0.701 0.800 0.888 0.858 RESID 132 (E): -2.544 0.134 0.671 -0.277 -0.410 -0.135 RESID 133 (D): -1.230 -0.059 -0.548 0.574 1.924 -0.375 RESID 134 (F): -2.349 0.365 0.216 -0.722 -0.254 0.034 RESID 135 (R): -0.822 -0.426 -0.724 0.327 0.368 0.625 RESID 136 (R): -4.240 -0.142 0.341 -0.300 0.190 -0.801 RESID 137 (K): -0.430 -0.116 -0.915 1.010 0.171 -0.245 RESID 138 (L): -2.054 -0.369 0.524 -0.020 0.738 -0.081 RESID 139 (L): -1.254 0.010 -0.948 -1.032 -0.239 -0.634 RESID 140 (K): 1.088 0.040 -1.228 -0.101 -0.172 -0.213 DATA CS_STAT_INFO N RMS: 3.541 ppm Count: 114 Average Difference: 1.016 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 140 Average Difference: 0.021 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 110 Average Difference: 0.346 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 135 Average Difference: -0.144 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 130 Average Difference: -0.161 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 114 Average Difference: -0.016 +/- 0.573 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.820 -0.020 RESID 4 (M): CA 55.350 55.350 56.471 -1.121 RESID 4 (M): CB 32.880 32.880 33.359 -0.479 RESID 5 (A): N 125.230 125.230 121.602 3.628 RESID 5 (A): HA 4.350 4.350 4.584 -0.234 RESID 5 (A): CA 52.430 52.430 50.960 1.470 RESID 5 (A): CB 19.370 19.370 20.615 -1.245 RESID 5 (A): H 8.320 8.320 7.838 0.482 RESID 6 (S): HA 4.490 4.490 4.459 0.031 RESID 6 (S): CA 58.200 58.200 58.145 0.055 RESID 6 (S): CB 63.700 63.700 63.016 0.684 RESID 7 (S): HA 4.530 4.530 4.538 -0.008 RESID 7 (S): CA 58.200 58.200 59.134 -0.934 RESID 7 (S): CB 63.700 63.700 63.332 0.368 RESID 8 (C): HA 4.610 4.610 4.657 -0.047 RESID 8 (C): C 173.500 173.500 172.835 0.665 RESID 8 (C): CA 58.340 58.340 57.917 0.423 RESID 8 (C): CB 28.490 28.490 30.228 -1.738 RESID 9 (A): N 124.700 124.700 130.837 -6.137 RESID 9 (A): HA 4.790 4.790 5.197 -0.407 RESID 9 (A): C 177.400 177.400 176.137 1.263 RESID 9 (A): CA 52.070 52.070 50.390 1.680 RESID 9 (A): CB 20.629 20.629 20.796 -0.167 RESID 9 (A): H 7.960 7.960 8.303 -0.343 RESID 10 (V): N 120.124 120.124 123.117 -2.993 RESID 10 (V): HA 4.290 4.290 4.304 -0.014 RESID 10 (V): C 173.900 173.900 174.902 -1.002 RESID 10 (V): CA 61.550 61.550 61.286 0.264 RESID 10 (V): CB 34.900 34.900 33.324 1.576 RESID 10 (V): H 8.424 8.424 8.400 0.024 RESID 11 (Q): N 125.818 125.818 124.694 1.124 RESID 11 (Q): HA 5.560 5.560 5.360 0.200 RESID 11 (Q): C 175.400 175.400 175.418 -0.018 RESID 11 (Q): CA 54.123 54.123 54.147 -0.023 RESID 11 (Q): CB 32.029 32.029 30.510 1.519 RESID 11 (Q): H 8.636 8.636 8.407 0.229 RESID 12 (V): N 119.106 119.106 118.780 0.326 RESID 12 (V): HA 4.630 4.630 4.332 0.298 RESID 12 (V): C 173.800 173.800 174.669 -0.869 RESID 12 (V): CA 59.800 59.800 59.759 0.041 RESID 12 (V): CB 35.711 35.711 33.578 2.133 RESID 12 (V): H 8.827 8.827 8.537 0.290 RESID 13 (K): N 121.700 121.700 121.852 -0.152 RESID 13 (K): HA 5.200 5.200 5.254 -0.054 RESID 13 (K): C 175.030 175.030 175.437 -0.407 RESID 13 (K): CA 55.430 55.430 55.387 0.043 RESID 13 (K): CB 35.920 35.920 34.973 0.947 RESID 13 (K): H 8.234 8.234 8.411 -0.177 RESID 14 (L): N 119.100 119.100 124.029 -4.929 RESID 14 (L): HA 4.950 4.950 5.258 -0.308 RESID 14 (L): C 175.110 175.110 175.320 -0.210 RESID 14 (L): CA 53.357 53.357 53.279 0.078 RESID 14 (L): CB 46.921 46.921 45.865 1.056 RESID 14 (L): H 8.840 8.840 9.224 -0.384 RESID 15 (E): N 120.978 120.978 123.037 -2.059 RESID 15 (E): HA 4.990 4.990 5.331 -0.341 RESID 15 (E): C 173.800 173.800 175.216 -1.416 RESID 15 (E): CA 55.428 55.428 54.215 1.213 RESID 15 (E): CB 31.826 31.826 32.847 -1.021 RESID 15 (E): H 9.181 9.181 9.150 0.031 RESID 16 (L): N 124.438 124.438 127.489 -3.051 RESID 16 (L): HA 5.110 5.110 5.206 -0.096 RESID 16 (L): C 174.700 174.700 175.813 -1.113 RESID 16 (L): CA 53.076 53.076 52.772 0.304 RESID 16 (L): CB 44.892 44.892 41.302 3.590 RESID 16 (L): H 8.891 8.891 8.767 0.124 RESID 17 (G): N 108.067 108.067 110.155 -2.088 RESID 17 (G): C 170.350 170.350 171.608 -1.258 RESID 17 (G): CA 46.984 46.984 44.531 2.454 RESID 17 (G): H 7.227 7.227 9.142 -1.915 RESID 18 (H): N 111.200 111.200 116.684 -5.484 RESID 18 (H): HA 5.620 5.620 5.053 0.567 RESID 18 (H): C 172.400 172.400 172.524 -0.124 RESID 18 (H): CA 54.940 54.940 54.892 0.048 RESID 18 (H): CB 34.160 34.160 32.452 1.708 RESID 18 (H): H 8.150 8.150 8.278 -0.128 RESID 19 (R): N 117.800 117.800 120.663 -2.863 RESID 19 (R): HA 5.100 5.100 5.491 -0.391 RESID 19 (R): C 175.800 175.800 174.540 1.260 RESID 19 (R): CA 53.500 53.500 53.828 -0.328 RESID 19 (R): CB 34.650 34.650 34.536 0.114 RESID 19 (R): H 9.010 9.010 8.569 0.441 RESID 20 (A): N 120.390 120.390 125.286 -4.896 RESID 20 (A): HA 5.540 5.540 5.240 0.300 RESID 20 (A): C 175.800 175.800 175.246 0.554 RESID 20 (A): CA 51.590 51.590 50.899 0.691 RESID 20 (A): CB 23.750 23.750 22.591 1.159 RESID 20 (A): H 8.070 8.070 8.425 -0.355 RESID 21 (Q): N 121.790 121.790 124.029 -2.239 RESID 21 (Q): HA 5.230 5.230 4.908 0.322 RESID 21 (Q): CA 54.330 54.330 54.194 0.136 RESID 21 (Q): CB 32.900 32.900 33.027 -0.127 RESID 21 (Q): H 9.240 9.240 8.846 0.394 RESID 22 (V): HA 3.630 3.630 4.380 -0.750 RESID 22 (V): C 176.500 176.500 175.025 1.475 RESID 22 (V): CA 63.030 63.030 60.505 2.525 RESID 22 (V): CB 31.600 31.600 33.925 -2.325 RESID 23 (R): N 127.840 127.840 126.513 1.327 RESID 23 (R): HA 4.130 4.130 4.651 -0.521 RESID 23 (R): CA 56.200 56.200 54.976 1.224 RESID 23 (R): CB 32.150 32.150 31.187 0.963 RESID 23 (R): H 8.720 8.720 8.519 0.201 RESID 24 (K): HA 4.040 4.040 4.191 -0.151 RESID 24 (K): C 176.960 176.960 176.645 0.315 RESID 24 (K): CA 58.800 58.800 57.944 0.856 RESID 24 (K): CB 32.060 32.060 32.500 -0.440 RESID 25 (K): N 115.870 115.870 120.299 -4.429 RESID 25 (K): HA 4.830 4.830 4.732 0.098 RESID 25 (K): CA 52.960 52.960 53.545 -0.585 RESID 25 (K): CB 35.080 35.080 33.556 1.524 RESID 25 (K): H 7.720 7.720 7.732 -0.012 RESID 26 (P): HA 4.830 4.830 4.523 0.307 RESID 26 (P): C 177.400 177.400 176.867 0.533 RESID 26 (P): CA 62.650 62.650 63.233 -0.583 RESID 26 (P): CB 32.390 32.390 32.203 0.187 RESID 27 (T): N 111.270 111.270 114.916 -3.646 RESID 27 (T): HA 4.530 4.530 4.232 0.298 RESID 27 (T): C 177.300 177.300 177.042 0.258 RESID 27 (T): CA 61.300 61.300 61.679 -0.379 RESID 27 (T): CB 71.460 71.460 69.855 1.605 RESID 27 (T): H 8.380 8.380 8.300 0.080 RESID 28 (V): N 121.170 121.170 119.194 1.976 RESID 28 (V): HA 3.883 3.883 3.907 -0.024 RESID 28 (V): C 177.030 177.030 175.985 1.045 RESID 28 (V): CA 65.200 65.200 64.580 0.620 RESID 28 (V): CB 31.400 31.400 31.430 -0.030 RESID 28 (V): H 8.910 8.910 8.340 0.570 RESID 29 (E): N 116.800 116.800 118.603 -1.803 RESID 29 (E): HA 3.920 3.920 4.224 -0.304 RESID 29 (E): C 176.200 176.200 176.170 0.030 RESID 29 (E): CA 57.250 57.250 55.178 2.072 RESID 29 (E): CB 28.170 28.170 29.428 -1.258 RESID 29 (E): H 7.990 7.990 7.871 0.119 RESID 30 (G): N 105.500 105.500 108.216 -2.716 RESID 30 (G): C 174.900 174.900 174.145 0.755 RESID 30 (G): CA 44.460 44.460 45.504 -1.044 RESID 30 (G): H 7.950 7.950 7.831 0.119 RESID 31 (F): N 119.300 119.300 118.884 0.416 RESID 31 (F): HA 4.760 4.760 4.873 -0.113 RESID 31 (F): C 176.400 176.400 176.229 0.171 RESID 31 (F): CA 55.900 55.900 54.560 1.340 RESID 31 (F): CB 35.500 35.500 39.480 -3.980 RESID 31 (F): H 7.520 7.520 7.520 0.000 RESID 32 (T): N 112.300 112.300 116.945 -4.645 RESID 32 (T): HA 4.330 4.330 4.336 -0.006 RESID 32 (T): C 175.200 175.200 174.410 0.790 RESID 32 (T): CA 62.780 62.780 63.530 -0.750 RESID 32 (T): CB 70.350 70.350 69.530 0.820 RESID 32 (T): H 7.770 7.770 8.836 -1.066 RESID 33 (H): N 121.900 121.900 120.317 1.583 RESID 33 (H): HA 5.500 5.500 5.406 0.094 RESID 33 (H): C 173.880 173.880 173.606 0.274 RESID 33 (H): CA 56.780 56.780 55.732 1.048 RESID 33 (H): CB 35.640 35.640 33.203 2.437 RESID 33 (H): H 9.110 9.110 8.726 0.384 RESID 34 (D): N 120.300 120.300 122.512 -2.212 RESID 34 (D): HA 5.400 5.400 5.418 -0.018 RESID 34 (D): C 175.100 175.100 175.277 -0.177 RESID 34 (D): CA 53.310 53.310 53.853 -0.543 RESID 34 (D): CB 43.000 43.000 43.168 -0.168 RESID 34 (D): H 8.810 8.810 9.148 -0.338 RESID 35 (W): N 119.800 119.800 121.983 -2.183 RESID 35 (W): HA 5.730 5.730 5.754 -0.024 RESID 35 (W): C 174.900 174.900 173.651 1.249 RESID 35 (W): CA 54.900 54.900 54.260 0.640 RESID 35 (W): CB 34.670 34.670 32.943 1.727 RESID 35 (W): H 9.250 9.250 8.958 0.292 RESID 36 (M): N 120.980 120.980 123.761 -2.781 RESID 36 (M): HA 5.750 5.750 5.864 -0.114 RESID 36 (M): C 173.700 173.700 174.671 -0.971 RESID 36 (M): CA 54.830 54.830 53.872 0.958 RESID 36 (M): CB 35.220 35.220 35.912 -0.692 RESID 36 (M): H 9.080 9.080 9.286 -0.206 RESID 37 (V): N 126.220 126.220 122.594 3.626 RESID 37 (V): HA 5.310 5.310 5.135 0.175 RESID 37 (V): C 172.300 172.300 174.462 -2.162 RESID 37 (V): CA 58.540 58.540 59.760 -1.220 RESID 37 (V): CB 35.070 35.070 33.061 2.009 RESID 37 (V): H 9.080 9.080 8.900 0.180 RESID 38 (F): N 120.640 120.640 119.182 1.458 RESID 38 (F): HA 5.970 5.970 6.097 -0.127 RESID 38 (F): C 172.960 172.960 173.512 -0.552 RESID 38 (F): CA 56.130 56.130 55.342 0.789 RESID 38 (F): CB 43.000 43.000 42.600 0.400 RESID 38 (F): H 8.320 8.320 8.974 -0.654 RESID 39 (V): N 116.500 116.500 117.064 -0.564 RESID 39 (V): HA 5.010 5.010 5.757 -0.747 RESID 39 (V): C 174.700 174.700 174.877 -0.177 RESID 39 (V): CA 61.640 61.640 60.045 1.595 RESID 39 (V): CB 35.400 35.400 35.421 -0.021 RESID 39 (V): H 8.580 8.580 8.995 -0.415 RESID 40 (R): N 124.100 124.100 123.472 0.628 RESID 40 (R): HA 5.080 5.080 5.160 -0.080 RESID 40 (R): C 173.800 173.800 175.438 -1.638 RESID 40 (R): CA 54.300 54.300 53.780 0.520 RESID 40 (R): CB 33.580 33.580 34.837 -1.257 RESID 40 (R): H 9.880 9.880 9.097 0.783 RESID 41 (G): N 107.640 107.640 107.995 -0.355 RESID 41 (G): CA 43.970 43.970 42.828 1.142 RESID 41 (G): H 8.910 8.910 8.163 0.747 RESID 42 (P): HA 4.490 4.490 4.432 0.058 RESID 42 (P): C 177.300 177.300 175.979 1.321 RESID 42 (P): CA 62.440 62.440 62.992 -0.552 RESID 42 (P): CB 32.110 32.110 31.506 0.604 RESID 43 (E): N 121.050 121.050 123.527 -2.477 RESID 43 (E): HA 3.790 3.790 3.921 -0.131 RESID 43 (E): C 176.110 176.110 175.944 0.166 RESID 43 (E): CA 57.850 57.850 57.452 0.398 RESID 43 (E): CB 27.850 27.850 27.165 0.686 RESID 43 (E): H 9.060 9.060 9.040 0.020 RESID 44 (H): N 114.100 114.100 111.525 2.575 RESID 44 (H): HA 4.351 4.351 4.128 0.223 RESID 44 (H): C 175.170 175.170 174.560 0.610 RESID 44 (H): CA 57.650 57.650 57.813 -0.163 RESID 44 (H): CB 28.370 28.370 28.786 -0.416 RESID 44 (H): H 8.420 8.420 8.598 -0.178 RESID 45 (S): N 115.540 115.540 116.685 -1.145 RESID 45 (S): HA 4.560 4.560 4.421 0.139 RESID 45 (S): C 173.700 173.700 174.259 -0.559 RESID 45 (S): CA 58.710 58.710 59.541 -0.831 RESID 45 (S): CB 64.500 64.500 63.929 0.571 RESID 45 (S): H 7.870 7.870 7.502 0.368 RESID 46 (N): N 123.900 123.900 124.065 -0.165 RESID 46 (N): HA 5.120 5.120 4.701 0.419 RESID 46 (N): C 176.300 176.300 175.722 0.578 RESID 46 (N): CA 52.690 52.690 53.762 -1.072 RESID 46 (N): CB 38.730 38.730 38.886 -0.156 RESID 46 (N): H 9.480 9.480 8.843 0.637 RESID 47 (I): N 115.240 115.240 119.013 -3.773 RESID 47 (I): HA 3.940 3.940 4.031 -0.091 RESID 47 (I): C 176.000 176.000 176.788 -0.788 RESID 47 (I): CA 63.200 63.200 62.186 1.014 RESID 47 (I): CB 36.700 36.700 37.536 -0.836 RESID 47 (I): H 8.170 8.170 8.423 -0.253 RESID 48 (Q): N 123.200 123.200 120.548 2.652 RESID 48 (Q): HA 4.280 4.280 4.230 0.050 RESID 48 (Q): C 175.670 175.670 177.167 -1.497 RESID 48 (Q): CA 57.900 57.900 58.424 -0.524 RESID 48 (Q): CB 26.990 26.990 27.562 -0.572 RESID 48 (Q): H 8.850 8.850 8.568 0.282 RESID 49 (H): N 115.400 115.400 117.509 -2.109 RESID 49 (H): HA 4.570 4.570 4.415 0.155 RESID 49 (H): C 176.380 176.380 176.822 -0.442 RESID 49 (H): CA 58.750 58.750 58.878 -0.128 RESID 49 (H): CB 31.620 31.620 30.395 1.225 RESID 49 (H): H 7.400 7.400 7.885 -0.485 RESID 50 (F): N 109.800 109.800 112.627 -2.827 RESID 50 (F): HA 5.230 5.230 4.875 0.355 RESID 50 (F): C 173.800 173.800 174.632 -0.832 RESID 50 (F): CA 56.660 56.660 57.205 -0.545 RESID 50 (F): CB 41.000 41.000 40.224 0.776 RESID 50 (F): H 7.570 7.570 7.591 -0.021 RESID 51 (V): N 127.810 127.810 121.296 6.514 RESID 51 (V): HA 4.370 4.370 4.724 -0.354 RESID 51 (V): C 174.500 174.500 175.382 -0.882 RESID 51 (V): CA 63.000 63.000 62.853 0.147 RESID 51 (V): CB 33.280 33.280 32.714 0.566 RESID 51 (V): H 7.810 7.810 8.127 -0.317 RESID 52 (E): N 130.700 130.700 128.983 1.717 RESID 52 (E): HA 3.980 3.980 4.546 -0.566 RESID 52 (E): C 175.400 175.400 175.609 -0.209 RESID 52 (E): CA 58.000 58.000 56.997 1.003 RESID 52 (E): CB 31.580 31.580 32.105 -0.525 RESID 52 (E): H 9.380 9.380 9.318 0.062 RESID 53 (K): N 109.200 109.200 116.601 -7.401 RESID 53 (K): HA 4.800 4.800 5.193 -0.393 RESID 53 (K): C 172.300 172.300 175.338 -3.038 RESID 53 (K): CA 54.840 54.840 54.708 0.132 RESID 53 (K): CB 34.250 34.250 36.744 -2.494 RESID 53 (K): H 7.190 7.190 7.418 -0.228 RESID 54 (V): N 120.380 120.380 118.414 1.966 RESID 54 (V): HA 4.770 4.770 4.903 -0.133 RESID 54 (V): C 173.600 173.600 173.986 -0.386 RESID 54 (V): CA 61.040 61.040 60.210 0.830 RESID 54 (V): CB 34.700 34.700 36.047 -1.347 RESID 54 (V): H 8.450 8.450 8.550 -0.100 RESID 55 (V): N 126.920 126.920 121.933 4.987 RESID 55 (V): HA 4.700 4.700 5.272 -0.572 RESID 55 (V): C 173.800 173.800 173.476 0.324 RESID 55 (V): CA 60.870 60.870 59.452 1.418 RESID 55 (V): CB 34.100 34.100 35.876 -1.776 RESID 55 (V): H 9.260 9.260 8.634 0.626 RESID 56 (F): N 126.130 126.130 127.366 -1.236 RESID 56 (F): HA 4.722 4.722 4.853 -0.131 RESID 56 (F): C 174.000 174.000 175.008 -1.008 RESID 56 (F): CA 56.580 56.580 56.049 0.531 RESID 56 (F): CB 40.890 40.890 40.257 0.633 RESID 56 (F): H 9.290 9.290 9.036 0.254 RESID 57 (H): N 124.180 124.180 125.182 -1.002 RESID 57 (H): HA 4.800 4.800 4.886 -0.086 RESID 57 (H): C 174.700 174.700 175.214 -0.514 RESID 57 (H): CA 55.320 55.320 56.731 -1.411 RESID 57 (H): CB 30.100 30.100 27.906 2.194 RESID 57 (H): H 8.690 8.690 8.268 0.422 RESID 58 (L): N 122.050 122.050 124.028 -1.978 RESID 58 (L): HA 4.310 4.310 4.528 -0.218 RESID 58 (L): C 174.400 174.400 176.996 -2.596 RESID 58 (L): CA 55.410 55.410 54.300 1.110 RESID 58 (L): CB 41.160 41.160 42.824 -1.664 RESID 58 (L): H 9.050 9.050 8.719 0.331 RESID 59 (H): N 118.510 118.510 117.889 0.621 RESID 59 (H): C 175.300 175.300 176.858 -1.558 RESID 59 (H): CA 59.110 59.110 55.594 3.516 RESID 59 (H): CB 30.930 30.930 31.057 -0.127 RESID 59 (H): H 5.160 5.160 7.967 -2.807 RESID 60 (E): N 122.190 122.190 124.727 -2.537 RESID 60 (E): HA 3.960 3.960 4.142 -0.182 RESID 60 (E): C 175.130 175.130 177.488 -2.358 RESID 60 (E): CA 59.010 59.010 59.076 -0.066 RESID 60 (E): CB 28.820 28.820 28.869 -0.049 RESID 60 (E): H 7.960 7.960 8.674 -0.714 RESID 61 (S): N 116.940 116.940 113.261 3.679 RESID 61 (S): HA 4.200 4.200 4.384 -0.184 RESID 61 (S): CA 60.010 60.010 59.231 0.779 RESID 61 (S): CB 63.140 63.140 63.501 -0.361 RESID 61 (S): H 8.540 8.540 8.299 0.241 RESID 62 (F): N 123.700 123.700 122.395 1.305 RESID 62 (F): HA 4.590 4.590 4.789 -0.199 RESID 62 (F): CA 57.400 57.400 55.803 1.597 RESID 62 (F): CB 38.400 38.400 38.894 -0.494 RESID 62 (F): H 8.640 8.640 8.044 0.596 RESID 63 (P): HA 4.410 4.410 4.495 -0.085 RESID 63 (P): C 176.400 176.400 176.363 0.037 RESID 63 (P): CA 62.600 62.600 63.399 -0.799 RESID 63 (P): CB 31.860 31.860 31.841 0.019 RESID 64 (R): N 116.840 116.840 121.576 -4.736 RESID 64 (R): HA 4.100 4.100 4.101 -0.001 RESID 64 (R): CA 55.610 55.610 56.019 -0.409 RESID 64 (R): CB 28.830 28.830 28.798 0.032 RESID 64 (R): H 8.890 8.890 8.800 0.090 RESID 65 (P): HA 3.990 3.990 4.323 -0.333 RESID 65 (P): C 175.800 175.800 176.801 -1.001 RESID 65 (P): CA 65.810 65.810 64.697 1.113 RESID 65 (P): CB 31.880 31.880 32.203 -0.323 RESID 66 (K): N 119.035 119.035 119.644 -0.609 RESID 66 (K): HA 4.610 4.610 4.448 0.162 RESID 66 (K): C 175.400 175.400 175.670 -0.270 RESID 66 (K): CA 55.453 55.453 55.483 -0.030 RESID 66 (K): CB 31.730 31.730 33.037 -1.307 RESID 66 (K): H 7.630 7.630 7.942 -0.312 RESID 67 (R): N 127.394 127.394 128.199 -0.805 RESID 67 (R): HA 4.740 4.740 4.709 0.031 RESID 67 (R): C 174.500 174.500 175.094 -0.594 RESID 67 (R): CA 52.800 52.800 52.965 -0.165 RESID 67 (R): CB 29.714 29.714 30.477 -0.763 RESID 67 (R): H 8.855 8.855 8.274 0.581 RESID 68 (V): N 124.388 124.388 120.761 3.627 RESID 68 (V): HA 4.580 4.580 5.320 -0.740 RESID 68 (V): C 176.850 176.850 176.235 0.615 RESID 68 (V): CA 62.073 62.073 60.922 1.151 RESID 68 (V): CB 33.604 33.604 33.084 0.520 RESID 68 (V): H 8.681 8.681 8.380 0.301 RESID 69 (C): N 127.080 127.080 127.759 -0.679 RESID 69 (C): HA 5.070 5.070 4.875 0.195 RESID 69 (C): CA 58.346 58.346 57.476 0.870 RESID 69 (C): CB 30.170 30.170 28.617 1.553 RESID 69 (C): H 9.455 9.455 9.222 0.233 RESID 70 (K): N 125.480 125.480 124.203 1.277 RESID 70 (K): HA 4.490 4.490 4.592 -0.102 RESID 70 (K): C 174.300 174.300 176.611 -2.311 RESID 70 (K): CA 57.360 57.360 57.834 -0.474 RESID 70 (K): CB 33.170 33.170 33.452 -0.282 RESID 70 (K): H 9.050 9.050 8.688 0.362 RESID 71 (D): N 116.940 116.940 122.205 -5.265 RESID 71 (D): HA 5.100 5.100 4.809 0.291 RESID 71 (D): CA 51.080 51.080 53.779 -2.700 RESID 71 (D): CB 43.380 43.380 40.557 2.823 RESID 71 (D): H 7.620 7.620 8.113 -0.493 RESID 72 (P): HA 3.260 3.260 4.193 -0.933 RESID 72 (P): CA 60.650 60.650 62.863 -2.213 RESID 72 (P): CB 30.040 30.040 30.938 -0.898 RESID 73 (P): HA 4.100 4.100 3.933 0.167 RESID 73 (P): C 174.700 174.700 176.276 -1.576 RESID 73 (P): CA 61.690 61.690 63.854 -2.164 RESID 73 (P): CB 34.040 34.040 31.369 2.671 RESID 74 (Y): N 125.400 125.400 125.202 0.198 RESID 74 (Y): HA 4.850 4.850 4.375 0.475 RESID 74 (Y): C 172.900 172.900 175.356 -2.456 RESID 74 (Y): CA 55.670 55.670 59.170 -3.500 RESID 74 (Y): CB 35.400 35.400 36.861 -1.461 RESID 74 (Y): H 8.960 8.960 8.221 0.739 RESID 75 (K): N 121.400 121.400 119.674 1.726 RESID 75 (K): HA 5.590 5.590 5.592 -0.002 RESID 75 (K): C 173.800 173.800 174.878 -1.078 RESID 75 (K): CA 54.650 54.650 54.055 0.595 RESID 75 (K): CB 35.890 35.890 37.241 -1.351 RESID 75 (K): H 7.670 7.670 7.938 -0.268 RESID 76 (V): N 119.800 119.800 122.177 -2.377 RESID 76 (V): HA 3.890 3.890 4.295 -0.405 RESID 76 (V): C 173.900 173.900 174.413 -0.513 RESID 76 (V): CA 61.730 61.730 60.482 1.248 RESID 76 (V): CB 35.540 35.540 35.291 0.249 RESID 76 (V): H 8.180 8.180 8.608 -0.428 RESID 77 (E): N 126.190 126.190 126.291 -0.101 RESID 77 (E): HA 4.950 4.950 4.982 -0.032 RESID 77 (E): C 174.700 174.700 175.411 -0.711 RESID 77 (E): CA 54.940 54.940 54.959 -0.019 RESID 77 (E): CB 31.550 31.550 31.318 0.232 RESID 77 (E): H 8.270 8.270 8.738 -0.468 RESID 78 (E): N 126.180 126.180 123.555 2.625 RESID 78 (E): HA 4.450 4.450 4.607 -0.157 RESID 78 (E): C 175.400 175.400 173.614 1.786 RESID 78 (E): CA 54.000 54.000 54.269 -0.269 RESID 78 (E): CB 37.100 37.100 33.874 3.226 RESID 78 (E): H 7.870 7.870 8.189 -0.319 RESID 79 (S): N 112.109 112.109 114.808 -2.699 RESID 79 (S): HA 5.560 5.560 5.576 -0.016 RESID 79 (S): C 172.490 172.490 173.422 -0.932 RESID 79 (S): CA 57.754 57.754 55.999 1.755 RESID 79 (S): CB 65.861 65.861 65.695 0.166 RESID 79 (S): H 7.714 7.714 8.371 -0.657 RESID 80 (G): N 106.048 106.048 110.411 -4.363 RESID 80 (G): C 172.630 172.630 172.021 0.609 RESID 80 (G): CA 45.700 45.700 45.136 0.564 RESID 80 (G): H 8.828 8.828 8.767 0.061 RESID 81 (Y): N 115.280 115.280 116.164 -0.884 RESID 81 (Y): HA 5.680 5.680 5.425 0.255 RESID 81 (Y): C 174.100 174.100 174.424 -0.324 RESID 81 (Y): CA 55.500 55.500 56.550 -1.050 RESID 81 (Y): CB 41.000 41.000 40.249 0.750 RESID 81 (Y): H 8.770 8.770 8.076 0.694 RESID 82 (A): N 122.350 122.350 122.490 -0.140 RESID 82 (A): HA 4.440 4.440 4.442 -0.002 RESID 82 (A): CA 51.040 51.040 51.782 -0.743 RESID 82 (A): CB 22.400 22.400 20.536 1.864 RESID 82 (A): H 7.160 7.160 7.462 -0.302 RESID 83 (G): N 107.100 107.100 109.456 -2.356 RESID 83 (G): C 172.500 172.500 173.238 -0.738 RESID 83 (G): CA 44.610 44.610 44.492 0.118 RESID 83 (G): H 8.220 8.220 8.366 -0.146 RESID 84 (F): N 111.660 111.660 116.454 -4.794 RESID 84 (F): HA 4.690 4.690 4.604 0.086 RESID 84 (F): C 172.460 172.460 173.592 -1.132 RESID 84 (F): CA 56.500 56.500 56.106 0.394 RESID 84 (F): CB 38.580 38.580 39.861 -1.281 RESID 84 (F): H 7.700 7.700 8.241 -0.541 RESID 85 (I): N 117.810 117.810 121.933 -4.123 RESID 85 (I): HA 4.310 4.310 4.037 0.273 RESID 85 (I): CA 59.340 59.340 60.610 -1.270 RESID 85 (I): CB 35.260 35.260 36.978 -1.718 RESID 85 (I): H 8.340 8.340 8.365 -0.025 RESID 86 (L): N 108.130 108.130 129.250 -21.120 RESID 86 (L): HA 4.980 4.980 4.853 0.127 RESID 86 (L): CA 53.200 53.200 50.721 2.479 RESID 86 (L): CB 45.300 45.300 44.265 1.035 RESID 86 (L): H 9.900 9.900 8.689 1.211 RESID 87 (P): HA 5.100 5.100 4.788 0.312 RESID 87 (P): C 175.340 175.340 175.989 -0.649 RESID 87 (P): CA 63.110 63.110 62.960 0.150 RESID 87 (P): CB 31.560 31.560 31.341 0.219 RESID 88 (I): N 126.000 126.000 126.907 -0.907 RESID 88 (I): HA 4.790 4.790 4.602 0.188 RESID 88 (I): C 176.100 176.100 174.858 1.242 RESID 88 (I): CA 60.560 60.560 60.160 0.401 RESID 88 (I): CB 42.000 42.000 40.043 1.957 RESID 88 (I): H 9.380 9.380 9.153 0.227 RESID 89 (E): N 123.900 123.900 127.937 -4.037 RESID 89 (E): HA 5.200 5.200 4.975 0.225 RESID 89 (E): C 173.800 173.800 175.326 -1.526 RESID 89 (E): CA 53.970 53.970 54.428 -0.458 RESID 89 (E): CB 34.380 34.380 31.698 2.682 RESID 89 (E): H 9.320 9.320 8.662 0.658 RESID 90 (V): N 123.980 123.980 124.953 -0.973 RESID 90 (V): HA 4.160 4.160 3.806 0.354 RESID 90 (V): C 174.800 174.800 174.503 0.297 RESID 90 (V): CA 61.390 61.390 61.868 -0.478 RESID 90 (V): CB 32.490 32.490 32.373 0.117 RESID 90 (V): H 8.630 8.630 7.925 0.705 RESID 91 (Y): N 124.230 124.230 126.761 -2.531 RESID 91 (Y): HA 4.660 4.660 4.601 0.059 RESID 91 (Y): C 176.800 176.800 175.563 1.237 RESID 91 (Y): CA 56.700 56.700 57.519 -0.819 RESID 91 (Y): CB 40.240 40.240 39.526 0.714 RESID 91 (Y): H 8.640 8.640 8.971 -0.331 RESID 92 (F): N 121.200 121.200 122.189 -0.989 RESID 92 (F): HA 5.660 5.660 5.362 0.298 RESID 92 (F): CA 56.510 56.510 54.943 1.567 RESID 92 (F): CB 42.000 42.000 42.386 -0.386 RESID 92 (F): H 8.750 8.750 9.080 -0.330 RESID 93 (K): N 123.450 123.450 123.464 -0.014 RESID 93 (K): HA 4.600 4.600 4.504 0.096 RESID 93 (K): C 174.200 174.200 175.135 -0.935 RESID 93 (K): CA 55.180 55.180 56.137 -0.957 RESID 93 (K): CB 31.680 31.680 31.858 -0.178 RESID 93 (K): H 8.560 8.560 9.060 -0.500 RESID 94 (N): N 118.800 118.800 122.667 -3.867 RESID 94 (N): HA 4.440 4.440 4.871 -0.431 RESID 94 (N): CA 51.210 51.210 52.944 -1.734 RESID 94 (N): CB 39.800 39.800 41.361 -1.561 RESID 94 (N): H 7.820 7.820 8.060 -0.240 RESID 95 (K): HA 4.330 4.330 4.413 -0.083 RESID 95 (K): C 175.800 175.800 176.288 -0.488 RESID 95 (K): CA 56.210 56.210 56.747 -0.537 RESID 95 (K): CB 33.010 33.010 33.075 -0.065 RESID 96 (E): N 118.330 118.330 119.200 -0.870 RESID 96 (E): HA 4.510 4.510 4.264 0.246 RESID 96 (E): C 173.200 173.200 175.717 -2.517 RESID 96 (E): CA 54.100 54.100 54.982 -0.882 RESID 96 (E): CB 31.470 31.470 30.942 0.528 RESID 96 (E): H 7.120 7.120 7.464 -0.344 RESID 97 (E): N 115.630 115.630 119.652 -4.022 RESID 97 (E): HA 4.430 4.430 3.976 0.454 RESID 97 (E): CA 54.860 54.860 56.589 -1.729 RESID 97 (E): CB 29.270 29.270 28.322 0.948 RESID 97 (E): H 8.060 8.060 8.511 -0.451 RESID 98 (P): HA 5.000 5.000 4.200 0.800 RESID 98 (P): C 175.900 175.900 176.735 -0.835 RESID 98 (P): CA 62.160 62.160 64.137 -1.977 RESID 98 (P): CB 34.000 34.000 31.834 2.166 RESID 99 (R): N 122.800 122.800 120.159 2.641 RESID 99 (R): HA 4.630 4.630 4.480 0.150 RESID 99 (R): C 175.800 175.800 175.628 0.172 RESID 99 (R): CA 56.200 56.200 55.805 0.395 RESID 99 (R): CB 30.410 30.410 30.576 -0.166 RESID 99 (R): H 8.602 8.602 8.623 -0.021 RESID 100 (K): N 113.220 113.220 116.160 -2.940 RESID 100 (K): HA 4.940 4.940 4.787 0.153 RESID 100 (K): C 174.100 174.100 174.425 -0.325 RESID 100 (K): CA 53.391 53.391 54.357 -0.966 RESID 100 (K): CB 34.720 34.720 35.675 -0.955 RESID 100 (K): H 7.650 7.650 7.319 0.331 RESID 101 (V): N 116.230 116.230 117.357 -1.127 RESID 101 (V): HA 4.270 4.270 4.377 -0.107 RESID 101 (V): C 171.600 171.600 173.401 -1.801 RESID 101 (V): CA 60.260 60.260 59.248 1.012 RESID 101 (V): CB 35.180 35.180 35.529 -0.349 RESID 101 (V): H 8.120 8.120 8.179 -0.059 RESID 102 (R): N 124.980 124.980 123.708 1.272 RESID 102 (R): HA 5.160 5.160 4.668 0.492 RESID 102 (R): C 174.340 174.340 174.810 -0.470 RESID 102 (R): CA 53.750 53.750 54.764 -1.014 RESID 102 (R): CB 33.350 33.350 31.578 1.772 RESID 102 (R): H 7.930 7.930 8.057 -0.127 RESID 103 (F): N 124.590 124.590 126.151 -1.561 RESID 103 (F): HA 4.792 4.792 4.704 0.088 RESID 103 (F): C 174.280 174.280 175.179 -0.899 RESID 103 (F): CA 55.480 55.480 54.691 0.789 RESID 103 (F): CB 42.250 42.250 41.059 1.191 RESID 103 (F): H 9.390 9.390 9.085 0.305 RESID 104 (D): N 124.700 124.700 122.812 1.888 RESID 104 (D): HA 4.799 4.799 4.672 0.127 RESID 104 (D): C 174.500 174.500 174.552 -0.052 RESID 104 (D): CA 54.390 54.390 53.472 0.918 RESID 104 (D): CB 40.230 40.230 41.510 -1.280 RESID 104 (D): H 9.010 9.010 8.896 0.114 RESID 105 (Y): N 129.840 129.840 123.774 6.066 RESID 105 (Y): HA 4.070 4.070 4.728 -0.658 RESID 105 (Y): C 173.100 173.100 173.066 0.034 RESID 105 (Y): CA 58.680 58.680 57.017 1.663 RESID 105 (Y): CB 41.850 41.850 42.376 -0.526 RESID 105 (Y): H 8.140 8.140 8.159 -0.019 RESID 106 (D): N 126.800 126.800 128.092 -1.292 RESID 106 (D): HA 4.220 4.220 4.419 -0.199 RESID 106 (D): C 172.900 172.900 174.202 -1.302 RESID 106 (D): CA 53.510 53.510 53.818 -0.308 RESID 106 (D): CB 39.500 39.500 41.632 -2.132 RESID 106 (D): H 7.730 7.730 8.416 -0.686 RESID 107 (L): N 132.150 132.150 128.002 4.148 RESID 107 (L): HA 2.840 2.840 3.440 -0.600 RESID 107 (L): C 172.100 172.100 174.548 -2.448 RESID 107 (L): CA 53.200 53.200 53.975 -0.775 RESID 107 (L): CB 39.240 39.240 40.844 -1.604 RESID 107 (L): H 7.770 7.770 7.479 0.291 RESID 108 (F): N 118.960 118.960 121.012 -2.052 RESID 108 (F): HA 4.690 4.690 4.878 -0.188 RESID 108 (F): C 174.300 174.300 173.465 0.835 RESID 108 (F): CA 54.690 54.690 55.254 -0.564 RESID 108 (F): CB 40.290 40.290 41.251 -0.961 RESID 108 (F): H 6.060 6.060 7.138 -1.078 RESID 109 (L): N 118.900 118.900 119.332 -0.432 RESID 109 (L): HA 4.400 4.400 4.586 -0.186 RESID 109 (L): CA 52.160 52.160 52.914 -0.754 RESID 109 (L): CB 43.080 43.080 44.600 -1.520 RESID 109 (L): H 8.388 8.388 8.198 0.190 RESID 111 (L): HA 4.440 4.440 4.259 0.181 RESID 111 (L): C 177.300 177.300 177.115 0.185 RESID 111 (L): CA 54.220 54.220 55.709 -1.488 RESID 111 (L): CB 43.870 43.870 42.427 1.443 RESID 112 (E): N 120.660 120.660 122.402 -1.742 RESID 112 (E): HA 4.170 4.170 4.080 0.090 RESID 112 (E): CA 58.460 58.460 57.708 0.752 RESID 112 (E): CB 29.190 29.190 29.342 -0.152 RESID 112 (E): H 8.780 8.780 8.775 0.005 RESID 113 (G): C 173.900 173.900 173.801 0.099 RESID 113 (G): CA 44.950 44.950 44.865 0.085 RESID 114 (H): N 120.890 120.890 119.252 1.638 RESID 114 (H): HA 4.906 4.906 4.902 0.004 RESID 114 (H): CA 54.770 54.770 53.618 1.152 RESID 114 (H): CB 30.590 30.590 32.539 -1.950 RESID 114 (H): H 7.934 7.934 7.991 -0.057 RESID 115 (P): HA 4.800 4.800 4.395 0.405 RESID 115 (P): CA 62.090 62.090 62.999 -0.909 RESID 115 (P): CB 30.680 30.680 31.040 -0.359 RESID 116 (P): HA 4.210 4.210 5.046 -0.836 RESID 116 (P): C 176.600 176.600 175.937 0.663 RESID 116 (P): CB 32.300 32.300 33.753 -1.453 RESID 117 (V): N 127.480 127.480 120.699 6.781 RESID 117 (V): HA 3.790 3.790 4.022 -0.232 RESID 117 (V): CA 62.700 62.700 60.895 1.805 RESID 117 (V): CB 33.200 33.200 31.075 2.125 RESID 117 (V): H 8.890 8.890 8.268 0.622 RESID 118 (N): HA 4.990 4.990 5.118 -0.128 RESID 118 (N): C 172.700 172.700 173.992 -1.292 RESID 118 (N): CA 53.360 53.360 52.401 0.959 RESID 118 (N): CB 39.200 39.200 39.738 -0.538 RESID 119 (H): N 124.930 124.930 126.467 -1.537 RESID 119 (H): HA 4.820 4.820 4.958 -0.138 RESID 119 (H): C 173.500 173.500 173.391 0.109 RESID 119 (H): CA 56.970 56.970 55.026 1.944 RESID 119 (H): CB 34.270 34.270 33.153 1.117 RESID 119 (H): H 8.790 8.790 8.277 0.513 RESID 120 (L): N 128.280 128.280 125.889 2.391 RESID 120 (L): HA 4.950 4.950 4.498 0.452 RESID 120 (L): C 174.030 174.030 175.907 -1.877 RESID 120 (L): CA 54.000 54.000 53.692 0.308 RESID 120 (L): CB 46.600 46.600 44.063 2.537 RESID 120 (L): H 7.460 7.460 8.437 -0.977 RESID 121 (R): N 128.060 128.060 122.188 5.872 RESID 121 (R): HA 4.640 4.640 4.519 0.121 RESID 121 (R): C 173.400 173.400 173.393 0.007 RESID 121 (R): CA 54.360 54.360 54.972 -0.612 RESID 121 (R): CB 34.260 34.260 33.299 0.961 RESID 121 (R): H 9.860 9.860 8.631 1.229 RESID 122 (C): N 125.290 125.290 124.599 0.691 RESID 122 (C): HA 5.020 5.020 5.225 -0.205 RESID 122 (C): C 174.600 174.600 173.655 0.945 RESID 122 (C): CA 58.290 58.290 56.934 1.356 RESID 122 (C): CB 28.030 28.030 30.325 -2.295 RESID 122 (C): H 8.835 8.835 8.707 0.128 RESID 123 (E): N 125.920 125.920 126.806 -0.886 RESID 123 (E): HA 4.680 4.680 4.524 0.156 RESID 123 (E): C 174.500 174.500 174.577 -0.077 RESID 123 (E): CA 54.420 54.420 54.698 -0.278 RESID 123 (E): CB 32.583 32.583 32.837 -0.254 RESID 123 (E): H 8.970 8.970 9.003 -0.033 RESID 124 (K): N 121.837 121.837 125.100 -3.263 RESID 124 (K): HA 4.960 4.960 4.978 -0.018 RESID 124 (K): C 175.700 175.700 176.045 -0.345 RESID 124 (K): CA 55.357 55.357 55.203 0.154 RESID 124 (K): CB 34.189 34.189 33.902 0.287 RESID 124 (K): H 8.652 8.652 8.503 0.149 RESID 125 (L): N 127.000 127.000 129.656 -2.656 RESID 125 (L): HA 4.650 4.650 4.494 0.156 RESID 125 (L): C 175.110 175.110 175.300 -0.190 RESID 125 (L): CA 53.854 53.854 54.013 -0.159 RESID 125 (L): CB 44.267 44.267 42.713 1.554 RESID 125 (L): H 9.175 9.175 9.205 -0.030 RESID 126 (T): N 117.779 117.779 120.783 -3.004 RESID 126 (T): HA 4.650 4.650 4.585 0.065 RESID 126 (T): C 173.200 173.200 173.570 -0.370 RESID 126 (T): CA 62.036 62.036 61.872 0.164 RESID 126 (T): CB 70.284 70.284 69.468 0.816 RESID 126 (T): H 8.331 8.331 8.408 -0.077 RESID 127 (F): N 126.576 126.576 128.000 -1.424 RESID 127 (F): HA 4.590 4.590 4.764 -0.174 RESID 127 (F): C 174.860 174.860 174.366 0.494 RESID 127 (F): CA 56.864 56.864 55.525 1.339 RESID 127 (F): CB 39.000 39.000 40.239 -1.239 RESID 127 (F): H 9.051 9.051 9.022 0.029 RESID 128 (N): N 123.040 123.040 122.667 0.373 RESID 128 (N): HA 4.620 4.620 4.713 -0.093 RESID 128 (N): CA 54.480 54.480 53.503 0.977 RESID 128 (N): CB 39.460 39.460 38.924 0.536 RESID 128 (N): H 8.880 8.880 8.834 0.046 RESID 129 (N): HA 4.760 4.760 4.628 0.132 RESID 129 (N): CA 52.900 52.900 53.612 -0.712 RESID 129 (N): CB 38.730 38.730 36.696 2.034 RESID 130 (P): HA 4.790 4.790 4.652 0.138 RESID 130 (P): C 177.470 177.470 177.055 0.415 RESID 130 (P): CA 62.574 62.574 62.455 0.119 RESID 130 (P): CB 32.310 32.310 33.197 -0.887 RESID 131 (T): N 113.400 113.400 112.176 1.224 RESID 131 (T): HA 4.300 4.300 4.279 0.021 RESID 131 (T): C 175.200 175.200 176.030 -0.830 RESID 131 (T): CA 62.200 62.200 61.266 0.934 RESID 131 (T): CB 70.600 70.600 69.833 0.767 RESID 131 (T): H 8.950 8.950 8.417 0.533 RESID 132 (E): N 122.199 122.199 124.687 -2.488 RESID 132 (E): HA 4.010 4.010 3.862 0.148 RESID 132 (E): C 178.700 178.700 178.481 0.219 RESID 132 (E): CA 60.294 60.294 60.662 -0.368 RESID 132 (E): CB 29.161 29.161 29.705 -0.544 RESID 132 (E): H 8.932 8.932 9.022 -0.090 RESID 133 (D): N 116.324 116.324 117.716 -1.392 RESID 133 (D): HA 4.330 4.330 4.439 -0.109 RESID 133 (D): C 177.800 177.800 178.189 -0.389 RESID 133 (D): CA 57.360 57.360 57.092 0.268 RESID 133 (D): CB 41.823 41.823 40.515 1.308 RESID 133 (D): H 8.490 8.490 8.729 -0.239 RESID 134 (F): N 119.914 119.914 120.016 -0.102 RESID 134 (F): HA 4.610 4.610 4.209 0.401 RESID 134 (F): C 177.300 177.300 176.990 0.310 RESID 134 (F): CA 59.538 59.538 60.480 -0.942 RESID 134 (F): CB 39.200 39.200 39.313 -0.113 RESID 134 (F): H 7.787 7.787 7.744 0.043 RESID 135 (R): N 119.794 119.794 120.755 -0.961 RESID 135 (R): HA 3.350 3.350 3.756 -0.406 RESID 135 (R): C 177.370 177.370 178.084 -0.714 RESID 135 (R): CA 60.376 60.376 60.034 0.342 RESID 135 (R): CB 30.396 30.396 30.048 0.348 RESID 135 (R): H 9.087 9.087 8.543 0.544 RESID 136 (R): N 114.554 114.554 118.779 -4.225 RESID 136 (R): HA 3.820 3.820 3.950 -0.130 RESID 136 (R): C 178.950 178.950 178.512 0.438 RESID 136 (R): CA 59.300 59.300 59.673 -0.374 RESID 136 (R): CB 30.217 30.217 29.988 0.229 RESID 136 (R): H 7.747 7.747 8.528 -0.781 RESID 137 (K): N 118.298 118.298 118.697 -0.399 RESID 137 (K): HA 3.900 3.900 4.046 -0.146 RESID 137 (K): C 177.980 177.980 178.934 -0.954 RESID 137 (K): CA 60.395 60.395 59.444 0.951 RESID 137 (K): CB 32.447 32.447 32.307 0.140 RESID 137 (K): H 7.154 7.154 7.401 -0.247 RESID 138 (L): N 117.159 117.159 119.117 -1.958 RESID 138 (L): HA 3.420 3.420 3.725 -0.305 RESID 138 (L): C 179.100 179.100 178.583 0.517 RESID 138 (L): CA 57.231 57.231 57.159 0.072 RESID 138 (L): CB 42.328 42.328 41.508 0.820 RESID 138 (L): H 7.709 7.709 7.759 -0.050 RESID 139 (L): N 115.158 115.158 117.068 -1.910 RESID 139 (L): HA 4.150 4.150 4.096 0.054 RESID 139 (L): C 177.600 177.600 178.717 -1.117 RESID 139 (L): CA 55.529 55.529 56.794 -1.265 RESID 139 (L): CB 41.744 41.744 41.981 -0.237 RESID 139 (L): H 7.507 7.507 8.116 -0.609 RESID 140 (K): N 120.256 120.256 119.445 0.811 RESID 140 (K): HA 4.110 4.110 4.022 0.088 RESID 140 (K): C 175.800 175.800 177.293 -1.493 RESID 140 (K): CA 57.052 57.052 57.666 -0.614 RESID 140 (K): CB 32.646 32.646 32.739 -0.093 RESID 140 (K): H 7.304 7.304 7.724 -0.420 N HA C CA CB H RESID 5 (A): 3.628 -0.234 ----- 1.470 -1.245 0.482 RESID 6 (S): ----- 0.031 ----- 0.055 0.684 ----- RESID 7 (S): ----- -0.008 ----- -0.934 0.368 ----- RESID 8 (C): ----- -0.047 0.665 0.423 -1.738 ----- RESID 9 (A): -6.137 -0.407 1.263 1.680 -0.167 -0.343 RESID 10 (V): -2.993 -0.014 -1.002 0.264 1.576 0.024 RESID 11 (Q): 1.124 0.200 -0.018 -0.023 1.519 0.229 RESID 12 (V): 0.326 0.298 -0.869 0.041 2.133 0.290 RESID 13 (K): -0.152 -0.054 -0.407 0.043 0.947 -0.177 RESID 14 (L): -4.929 -0.308 -0.210 0.078 1.056 -0.384 RESID 15 (E): -2.059 -0.341 -1.416 1.213 -1.021 0.031 RESID 16 (L): -3.051 -0.096 -1.113 0.304 3.590 0.124 RESID 17 (G): -2.088 ----- -1.258 2.454 ----- -1.915 RESID 18 (H): -5.484 0.567 -0.124 0.048 1.708 -0.128 RESID 19 (R): -2.863 -0.391 1.260 -0.328 0.114 0.441 RESID 20 (A): -4.896 0.300 0.554 0.691 1.159 -0.355 RESID 21 (Q): -2.239 0.322 ----- 0.136 -0.127 0.394 RESID 22 (V): ----- -0.750 1.475 2.525 -2.325 ----- RESID 23 (R): 1.327 -0.521 ----- 1.224 0.963 0.201 RESID 24 (K): ----- -0.151 0.315 0.856 -0.440 ----- RESID 25 (K): -4.429 0.098 ----- -0.585 1.524 -0.012 RESID 26 (P): ----- 0.307 0.533 -0.583 0.187 ----- RESID 27 (T): -3.646 0.298 0.258 -0.379 1.605 0.080 RESID 28 (V): 1.976 -0.024 1.045 0.620 -0.030 0.570 RESID 29 (E): -1.803 -0.304 0.030 2.072 -1.258 0.119 RESID 30 (G): -2.716 ----- 0.755 -1.044 ----- 0.119 RESID 31 (F): 0.416 -0.113 0.171 1.340 -3.980 0.000 RESID 32 (T): -4.645 -0.006 0.790 -0.750 0.820 -1.066 RESID 33 (H): 1.583 0.094 0.274 1.048 2.437 0.384 RESID 34 (D): -2.212 -0.018 -0.177 -0.543 -0.168 -0.338 RESID 35 (W): -2.183 -0.024 1.249 0.640 1.727 0.292 RESID 36 (M): -2.781 -0.114 -0.971 0.958 -0.692 -0.206 RESID 37 (V): 3.626 0.175 -2.162 -1.220 2.009 0.180 RESID 38 (F): 1.458 -0.127 -0.552 0.789 0.400 -0.654 RESID 39 (V): -0.564 -0.747 -0.177 1.595 -0.021 -0.415 RESID 40 (R): 0.628 -0.080 -1.638 0.520 -1.257 0.783 RESID 41 (G): -0.355 ----- ----- 1.142 ----- 0.747 RESID 42 (P): ----- 0.058 1.321 -0.552 0.604 ----- RESID 43 (E): -2.477 -0.131 0.166 0.398 0.686 0.020 RESID 44 (H): 2.575 0.223 0.610 -0.163 -0.416 -0.178 RESID 45 (S): -1.145 0.139 -0.559 -0.831 0.571 0.368 RESID 46 (N): -0.165 0.419 0.578 -1.072 -0.156 0.637 RESID 47 (I): -3.773 -0.091 -0.788 1.014 -0.836 -0.253 RESID 48 (Q): 2.652 0.050 -1.497 -0.524 -0.572 0.282 RESID 49 (H): -2.109 0.155 -0.442 -0.128 1.225 -0.485 RESID 50 (F): -2.827 0.355 -0.832 -0.545 0.776 -0.021 RESID 51 (V): 6.514 -0.354 -0.882 0.147 0.566 -0.317 RESID 52 (E): 1.717 -0.566 -0.209 1.003 -0.525 0.062 RESID 53 (K): -7.401 -0.393 -3.038 0.132 -2.494 -0.228 RESID 54 (V): 1.966 -0.133 -0.386 0.830 -1.347 -0.100 RESID 55 (V): 4.987 -0.572 0.324 1.418 -1.776 0.626 RESID 56 (F): -1.236 -0.131 -1.008 0.531 0.633 0.254 RESID 57 (H): -1.002 -0.086 -0.514 -1.411 2.194 0.422 RESID 58 (L): -1.978 -0.218 -2.596 1.110 -1.664 0.331 RESID 59 (H): 0.621 ----- -1.558 3.516 -0.127 -2.807 RESID 60 (E): -2.537 -0.182 -2.358 -0.066 -0.049 -0.714 RESID 61 (S): 3.679 -0.184 ----- 0.779 -0.361 0.241 RESID 62 (F): 1.305 -0.199 ----- 1.597 -0.494 0.596 RESID 63 (P): ----- -0.085 0.037 -0.799 0.019 ----- RESID 64 (R): -4.736 -0.001 ----- -0.409 0.032 0.090 RESID 65 (P): ----- -0.333 -1.001 1.113 -0.323 ----- RESID 66 (K): -0.609 0.162 -0.270 -0.030 -1.307 -0.312 RESID 67 (R): -0.805 0.031 -0.594 -0.165 -0.763 0.581 RESID 68 (V): 3.627 -0.740 0.615 1.151 0.520 0.301 RESID 69 (C): -0.679 0.195 ----- 0.870 1.553 0.233 RESID 70 (K): 1.277 -0.102 -2.311 -0.474 -0.282 0.362 RESID 71 (D): -5.265 0.291 ----- -2.700 2.823 -0.493 RESID 72 (P): ----- -0.933 ----- -2.213 -0.898 ----- RESID 73 (P): ----- 0.167 -1.576 -2.164 2.671 ----- RESID 74 (Y): 0.198 0.475 -2.456 -3.500 -1.461 0.739 RESID 75 (K): 1.726 -0.002 -1.078 0.595 -1.351 -0.268 RESID 76 (V): -2.377 -0.405 -0.513 1.248 0.249 -0.428 RESID 77 (E): -0.101 -0.032 -0.711 -0.019 0.232 -0.468 RESID 78 (E): 2.625 -0.157 1.786 -0.269 3.226 -0.319 RESID 79 (S): -2.699 -0.016 -0.932 1.755 0.166 -0.657 RESID 80 (G): -4.363 ----- 0.609 0.564 ----- 0.061 RESID 81 (Y): -0.884 0.255 -0.324 -1.050 0.750 0.694 RESID 82 (A): -0.140 -0.002 ----- -0.743 1.864 -0.302 RESID 83 (G): -2.356 ----- -0.738 0.118 ----- -0.146 RESID 84 (F): -4.794 0.086 -1.132 0.394 -1.281 -0.541 RESID 85 (I): -4.123 0.273 ----- -1.270 -1.718 -0.025 RESID 86 (L): -21.120 0.127 ----- 2.479 1.035 1.211 RESID 87 (P): ----- 0.312 -0.649 0.150 0.219 ----- RESID 88 (I): -0.907 0.188 1.242 0.401 1.957 0.227 RESID 89 (E): -4.037 0.225 -1.526 -0.458 2.682 0.658 RESID 90 (V): -0.973 0.354 0.297 -0.478 0.117 0.705 RESID 91 (Y): -2.531 0.059 1.237 -0.819 0.714 -0.331 RESID 92 (F): -0.989 0.298 ----- 1.567 -0.386 -0.330 RESID 93 (K): -0.014 0.096 -0.935 -0.957 -0.178 -0.500 RESID 94 (N): -3.867 -0.431 ----- -1.734 -1.561 -0.240 RESID 95 (K): ----- -0.083 -0.488 -0.537 -0.065 ----- RESID 96 (E): -0.870 0.246 -2.517 -0.882 0.528 -0.344 RESID 97 (E): -4.022 0.454 ----- -1.729 0.948 -0.451 RESID 98 (P): ----- 0.800 -0.835 -1.977 2.166 ----- RESID 99 (R): 2.641 0.150 0.172 0.395 -0.166 -0.021 RESID 100 (K): -2.940 0.153 -0.325 -0.966 -0.955 0.331 RESID 101 (V): -1.127 -0.107 -1.801 1.012 -0.349 -0.059 RESID 102 (R): 1.272 0.492 -0.470 -1.014 1.772 -0.127 RESID 103 (F): -1.561 0.088 -0.899 0.789 1.191 0.305 RESID 104 (D): 1.888 0.127 -0.052 0.918 -1.280 0.114 RESID 105 (Y): 6.066 -0.658 0.034 1.663 -0.526 -0.019 RESID 106 (D): -1.292 -0.199 -1.302 -0.308 -2.132 -0.686 RESID 107 (L): 4.148 -0.600 -2.448 -0.775 -1.604 0.291 RESID 108 (F): -2.052 -0.188 0.835 -0.564 -0.961 -1.078 RESID 109 (L): -0.432 -0.186 ----- -0.754 -1.520 0.190 RESID 111 (L): ----- 0.181 0.185 -1.488 1.443 ----- RESID 112 (E): -1.742 0.090 ----- 0.752 -0.152 0.005 RESID 113 (G): ----- ----- 0.099 0.085 ----- ----- RESID 114 (H): 1.638 0.004 ----- 1.152 -1.950 -0.057 RESID 115 (P): ----- 0.405 ----- -0.909 -0.359 ----- RESID 116 (P): ----- -0.836 0.663 ----- -1.453 ----- RESID 117 (V): 6.781 -0.232 ----- 1.805 2.125 0.622 RESID 118 (N): ----- -0.128 -1.292 0.959 -0.538 ----- RESID 119 (H): -1.537 -0.138 0.109 1.944 1.117 0.513 RESID 120 (L): 2.391 0.452 -1.877 0.308 2.537 -0.977 RESID 121 (R): 5.872 0.121 0.007 -0.612 0.961 1.229 RESID 122 (C): 0.691 -0.205 0.945 1.356 -2.295 0.128 RESID 123 (E): -0.886 0.156 -0.077 -0.278 -0.254 -0.033 RESID 124 (K): -3.263 -0.018 -0.345 0.154 0.287 0.149 RESID 125 (L): -2.656 0.156 -0.190 -0.159 1.554 -0.030 RESID 126 (T): -3.004 0.065 -0.370 0.164 0.816 -0.077 RESID 127 (F): -1.424 -0.174 0.494 1.339 -1.239 0.029 RESID 128 (N): 0.373 -0.093 ----- 0.977 0.536 0.046 RESID 129 (N): ----- 0.132 ----- -0.712 2.034 ----- RESID 130 (P): ----- 0.138 0.415 0.119 -0.887 ----- RESID 131 (T): 1.224 0.021 -0.830 0.934 0.767 0.533 RESID 132 (E): -2.488 0.148 0.219 -0.368 -0.544 -0.090 RESID 133 (D): -1.392 -0.109 -0.389 0.268 1.308 -0.239 RESID 134 (F): -0.102 0.401 0.310 -0.942 -0.113 0.043 RESID 135 (R): -0.961 -0.406 -0.714 0.342 0.348 0.544 RESID 136 (R): -4.225 -0.130 0.438 -0.374 0.229 -0.781 RESID 137 (K): -0.399 -0.146 -0.954 0.951 0.140 -0.247 RESID 138 (L): -1.958 -0.305 0.517 0.072 0.820 -0.050 RESID 139 (L): -1.910 0.054 -1.117 -1.265 -0.237 -0.609 RESID 140 (K): 0.811 0.088 -1.493 -0.614 -0.093 -0.420 DATA CS_STAT_INFO N RMS: 3.487 ppm Count: 114 Average Difference: 0.984 +/- 3.361 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 140 Average Difference: 0.033 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 110 Average Difference: 0.376 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 135 Average Difference: -0.128 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.324 ppm Count: 130 Average Difference: -0.164 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 114 Average Difference: 0.023 +/- 0.540 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.479 -0.679 RESID 4 (M): CA 55.350 55.350 55.745 -0.395 RESID 4 (M): CB 32.880 32.880 32.435 0.445 RESID 5 (A): N 125.230 125.230 122.600 2.630 RESID 5 (A): HA 4.350 4.350 4.050 0.300 RESID 5 (A): CA 52.430 52.430 51.947 0.483 RESID 5 (A): CB 19.370 19.370 18.005 1.365 RESID 5 (A): H 8.320 8.320 8.155 0.165 RESID 6 (S): HA 4.490 4.490 4.354 0.136 RESID 6 (S): CA 58.200 58.200 58.263 -0.063 RESID 6 (S): CB 63.700 63.700 63.665 0.035 RESID 7 (S): HA 4.530 4.530 4.428 0.102 RESID 7 (S): CA 58.200 58.200 59.476 -1.276 RESID 7 (S): CB 63.700 63.700 62.471 1.228 RESID 8 (C): HA 4.610 4.610 4.578 0.032 RESID 8 (C): C 173.500 173.500 172.647 0.853 RESID 8 (C): CA 58.340 58.340 58.612 -0.272 RESID 8 (C): CB 28.490 28.490 29.532 -1.042 RESID 9 (A): N 124.700 124.700 130.964 -6.264 RESID 9 (A): HA 4.790 4.790 5.099 -0.309 RESID 9 (A): C 177.400 177.400 176.465 0.935 RESID 9 (A): CA 52.070 52.070 50.608 1.462 RESID 9 (A): CB 20.629 20.629 20.978 -0.349 RESID 9 (A): H 7.960 7.960 8.168 -0.208 RESID 10 (V): N 120.124 120.124 123.754 -3.630 RESID 10 (V): HA 4.290 4.290 4.339 -0.049 RESID 10 (V): C 173.900 173.900 174.925 -1.025 RESID 10 (V): CA 61.550 61.550 61.205 0.345 RESID 10 (V): CB 34.900 34.900 33.342 1.558 RESID 10 (V): H 8.424 8.424 8.590 -0.166 RESID 11 (Q): N 125.818 125.818 125.327 0.491 RESID 11 (Q): HA 5.560 5.560 5.294 0.266 RESID 11 (Q): C 175.400 175.400 175.512 -0.112 RESID 11 (Q): CA 54.123 54.123 54.401 -0.278 RESID 11 (Q): CB 32.029 32.029 30.429 1.600 RESID 11 (Q): H 8.636 8.636 8.467 0.169 RESID 12 (V): N 119.106 119.106 119.035 0.071 RESID 12 (V): HA 4.630 4.630 4.334 0.296 RESID 12 (V): C 173.800 173.800 174.567 -0.767 RESID 12 (V): CA 59.800 59.800 59.728 0.072 RESID 12 (V): CB 35.711 35.711 33.523 2.188 RESID 12 (V): H 8.827 8.827 8.669 0.158 RESID 13 (K): N 121.700 121.700 120.734 0.966 RESID 13 (K): HA 5.200 5.200 5.408 -0.208 RESID 13 (K): C 175.030 175.030 175.643 -0.613 RESID 13 (K): CA 55.430 55.430 55.432 -0.002 RESID 13 (K): CB 35.920 35.920 35.762 0.158 RESID 13 (K): H 8.234 8.234 8.441 -0.207 RESID 14 (L): N 119.100 119.100 122.160 -3.060 RESID 14 (L): HA 4.950 4.950 5.326 -0.376 RESID 14 (L): C 175.110 175.110 175.106 0.004 RESID 14 (L): CA 53.357 53.357 53.237 0.120 RESID 14 (L): CB 46.921 46.921 47.015 -0.094 RESID 14 (L): H 8.840 8.840 9.023 -0.183 RESID 15 (E): N 120.978 120.978 122.340 -1.362 RESID 15 (E): HA 4.990 4.990 5.226 -0.236 RESID 15 (E): C 173.800 173.800 174.850 -1.050 RESID 15 (E): CA 55.428 55.428 54.383 1.045 RESID 15 (E): CB 31.826 31.826 32.558 -0.732 RESID 15 (E): H 9.181 9.181 9.087 0.094 RESID 16 (L): N 124.438 124.438 127.754 -3.316 RESID 16 (L): HA 5.110 5.110 5.193 -0.083 RESID 16 (L): C 174.700 174.700 175.934 -1.234 RESID 16 (L): CA 53.076 53.076 52.824 0.252 RESID 16 (L): CB 44.892 44.892 41.120 3.772 RESID 16 (L): H 8.891 8.891 8.162 0.729 RESID 17 (G): N 108.067 108.067 110.700 -2.633 RESID 17 (G): C 170.350 170.350 171.464 -1.114 RESID 17 (G): CA 46.984 46.984 44.555 2.429 RESID 17 (G): H 7.227 7.227 8.707 -1.480 RESID 18 (H): N 111.200 111.200 116.586 -5.386 RESID 18 (H): HA 5.620 5.620 5.169 0.451 RESID 18 (H): C 172.400 172.400 172.606 -0.206 RESID 18 (H): CA 54.940 54.940 54.885 0.056 RESID 18 (H): CB 34.160 34.160 32.673 1.487 RESID 18 (H): H 8.150 8.150 8.543 -0.393 RESID 19 (R): N 117.800 117.800 120.059 -2.259 RESID 19 (R): HA 5.100 5.100 5.392 -0.292 RESID 19 (R): C 175.800 175.800 174.712 1.088 RESID 19 (R): CA 53.500 53.500 54.096 -0.596 RESID 19 (R): CB 34.650 34.650 34.716 -0.066 RESID 19 (R): H 9.010 9.010 8.739 0.271 RESID 20 (A): N 120.390 120.390 123.228 -2.838 RESID 20 (A): HA 5.540 5.540 5.339 0.201 RESID 20 (A): C 175.800 175.800 175.048 0.752 RESID 20 (A): CA 51.590 51.590 51.385 0.205 RESID 20 (A): CB 23.750 23.750 22.677 1.073 RESID 20 (A): H 8.070 8.070 8.762 -0.692 RESID 21 (Q): N 121.790 121.790 122.318 -0.528 RESID 21 (Q): HA 5.230 5.230 5.326 -0.096 RESID 21 (Q): CA 54.330 54.330 53.546 0.784 RESID 21 (Q): CB 32.900 32.900 32.858 0.042 RESID 21 (Q): H 9.240 9.240 8.399 0.841 RESID 22 (V): HA 3.630 3.630 4.287 -0.657 RESID 22 (V): C 176.500 176.500 175.364 1.136 RESID 22 (V): CA 63.030 63.030 59.913 3.117 RESID 22 (V): CB 31.600 31.600 34.045 -2.445 RESID 23 (R): N 127.840 127.840 123.922 3.918 RESID 23 (R): HA 4.130 4.130 4.615 -0.485 RESID 23 (R): CA 56.200 56.200 54.892 1.308 RESID 23 (R): CB 32.150 32.150 31.258 0.892 RESID 23 (R): H 8.720 8.720 8.859 -0.139 RESID 24 (K): HA 4.040 4.040 4.134 -0.094 RESID 24 (K): C 176.960 176.960 176.562 0.398 RESID 24 (K): CA 58.800 58.800 58.152 0.648 RESID 24 (K): CB 32.060 32.060 32.483 -0.423 RESID 25 (K): N 115.870 115.870 119.578 -3.708 RESID 25 (K): HA 4.830 4.830 4.723 0.107 RESID 25 (K): CA 52.960 52.960 53.482 -0.522 RESID 25 (K): CB 35.080 35.080 33.593 1.488 RESID 25 (K): H 7.720 7.720 7.550 0.170 RESID 26 (P): HA 4.830 4.830 4.475 0.355 RESID 26 (P): C 177.400 177.400 176.897 0.503 RESID 26 (P): CA 62.650 62.650 63.231 -0.581 RESID 26 (P): CB 32.390 32.390 32.218 0.173 RESID 27 (T): N 111.270 111.270 114.929 -3.659 RESID 27 (T): HA 4.530 4.530 4.251 0.279 RESID 27 (T): C 177.300 177.300 177.054 0.246 RESID 27 (T): CA 61.300 61.300 61.510 -0.210 RESID 27 (T): CB 71.460 71.460 69.932 1.528 RESID 27 (T): H 8.380 8.380 8.347 0.033 RESID 28 (V): N 121.170 121.170 118.678 2.492 RESID 28 (V): HA 3.883 3.883 3.958 -0.075 RESID 28 (V): C 177.030 177.030 176.076 0.954 RESID 28 (V): CA 65.200 65.200 64.651 0.549 RESID 28 (V): CB 31.400 31.400 31.494 -0.094 RESID 28 (V): H 8.910 8.910 8.503 0.407 RESID 29 (E): N 116.800 116.800 120.436 -3.636 RESID 29 (E): HA 3.920 3.920 4.033 -0.113 RESID 29 (E): C 176.200 176.200 176.535 -0.335 RESID 29 (E): CA 57.250 57.250 55.684 1.566 RESID 29 (E): CB 28.170 28.170 28.424 -0.254 RESID 29 (E): H 7.990 7.990 8.033 -0.043 RESID 30 (G): N 105.500 105.500 107.668 -2.168 RESID 30 (G): C 174.900 174.900 173.708 1.192 RESID 30 (G): CA 44.460 44.460 45.265 -0.805 RESID 30 (G): H 7.950 7.950 7.554 0.396 RESID 31 (F): N 119.300 119.300 118.235 1.065 RESID 31 (F): HA 4.760 4.760 4.943 -0.183 RESID 31 (F): C 176.400 176.400 176.187 0.213 RESID 31 (F): CA 55.900 55.900 54.664 1.236 RESID 31 (F): CB 35.500 35.500 40.325 -4.825 RESID 31 (F): H 7.520 7.520 7.408 0.112 RESID 32 (T): N 112.300 112.300 115.865 -3.565 RESID 32 (T): HA 4.330 4.330 4.340 -0.010 RESID 32 (T): C 175.200 175.200 174.523 0.677 RESID 32 (T): CA 62.780 62.780 63.436 -0.656 RESID 32 (T): CB 70.350 70.350 69.599 0.751 RESID 32 (T): H 7.770 7.770 8.832 -1.062 RESID 33 (H): N 121.900 121.900 120.675 1.225 RESID 33 (H): HA 5.500 5.500 5.359 0.141 RESID 33 (H): C 173.880 173.880 173.911 -0.031 RESID 33 (H): CA 56.780 56.780 56.031 0.749 RESID 33 (H): CB 35.640 35.640 33.026 2.614 RESID 33 (H): H 9.110 9.110 8.706 0.404 RESID 34 (D): N 120.300 120.300 122.544 -2.244 RESID 34 (D): HA 5.400 5.400 5.521 -0.121 RESID 34 (D): C 175.100 175.100 175.396 -0.296 RESID 34 (D): CA 53.310 53.310 53.479 -0.169 RESID 34 (D): CB 43.000 43.000 42.667 0.333 RESID 34 (D): H 8.810 8.810 8.590 0.220 RESID 35 (W): N 119.800 119.800 121.975 -2.175 RESID 35 (W): HA 5.730 5.730 5.535 0.195 RESID 35 (W): C 174.900 174.900 173.595 1.305 RESID 35 (W): CA 54.900 54.900 54.438 0.462 RESID 35 (W): CB 34.670 34.670 32.733 1.937 RESID 35 (W): H 9.250 9.250 8.936 0.314 RESID 36 (M): N 120.980 120.980 123.948 -2.968 RESID 36 (M): HA 5.750 5.750 5.892 -0.142 RESID 36 (M): C 173.700 173.700 174.814 -1.114 RESID 36 (M): CA 54.830 54.830 53.842 0.988 RESID 36 (M): CB 35.220 35.220 35.948 -0.728 RESID 36 (M): H 9.080 9.080 8.624 0.456 RESID 37 (V): N 126.220 126.220 121.988 4.232 RESID 37 (V): HA 5.310 5.310 5.159 0.151 RESID 37 (V): C 172.300 172.300 174.467 -2.167 RESID 37 (V): CA 58.540 58.540 59.576 -1.036 RESID 37 (V): CB 35.070 35.070 33.417 1.653 RESID 37 (V): H 9.080 9.080 9.050 0.030 RESID 38 (F): N 120.640 120.640 118.382 2.258 RESID 38 (F): HA 5.970 5.970 5.957 0.013 RESID 38 (F): C 172.960 172.960 173.462 -0.502 RESID 38 (F): CA 56.130 56.130 55.669 0.461 RESID 38 (F): CB 43.000 43.000 42.511 0.489 RESID 38 (F): H 8.320 8.320 8.728 -0.408 RESID 39 (V): N 116.500 116.500 117.441 -0.941 RESID 39 (V): HA 5.010 5.010 5.882 -0.872 RESID 39 (V): C 174.700 174.700 174.882 -0.182 RESID 39 (V): CA 61.640 61.640 60.011 1.629 RESID 39 (V): CB 35.400 35.400 35.287 0.113 RESID 39 (V): H 8.580 8.580 9.007 -0.427 RESID 40 (R): N 124.100 124.100 122.899 1.201 RESID 40 (R): HA 5.080 5.080 4.855 0.225 RESID 40 (R): C 173.800 173.800 175.350 -1.550 RESID 40 (R): CA 54.300 54.300 53.370 0.930 RESID 40 (R): CB 33.580 33.580 34.265 -0.685 RESID 40 (R): H 9.880 9.880 8.729 1.151 RESID 41 (G): N 107.640 107.640 107.833 -0.193 RESID 41 (G): CA 43.970 43.970 42.582 1.388 RESID 41 (G): H 8.910 8.910 8.084 0.826 RESID 42 (P): HA 4.490 4.490 4.315 0.175 RESID 42 (P): C 177.300 177.300 176.246 1.054 RESID 42 (P): CA 62.440 62.440 63.543 -1.103 RESID 42 (P): CB 32.110 32.110 31.535 0.575 RESID 43 (E): N 121.050 121.050 124.450 -3.400 RESID 43 (E): HA 3.790 3.790 4.019 -0.229 RESID 43 (E): C 176.110 176.110 175.956 0.154 RESID 43 (E): CA 57.850 57.850 57.633 0.217 RESID 43 (E): CB 27.850 27.850 27.197 0.653 RESID 43 (E): H 9.060 9.060 9.047 0.013 RESID 44 (H): N 114.100 114.100 113.040 1.060 RESID 44 (H): HA 4.351 4.351 4.120 0.231 RESID 44 (H): C 175.170 175.170 174.029 1.141 RESID 44 (H): CA 57.650 57.650 57.641 0.009 RESID 44 (H): CB 28.370 28.370 29.544 -1.175 RESID 44 (H): H 8.420 8.420 8.804 -0.384 RESID 45 (S): N 115.540 115.540 117.462 -1.922 RESID 45 (S): HA 4.560 4.560 4.306 0.254 RESID 45 (S): C 173.700 173.700 173.743 -0.043 RESID 45 (S): CA 58.710 58.710 59.661 -0.951 RESID 45 (S): CB 64.500 64.500 63.678 0.822 RESID 45 (S): H 7.870 7.870 7.614 0.256 RESID 46 (N): N 123.900 123.900 122.986 0.914 RESID 46 (N): HA 5.120 5.120 4.570 0.550 RESID 46 (N): C 176.300 176.300 175.957 0.343 RESID 46 (N): CA 52.690 52.690 53.332 -0.642 RESID 46 (N): CB 38.730 38.730 39.396 -0.666 RESID 46 (N): H 9.480 9.480 8.595 0.885 RESID 47 (I): N 115.240 115.240 120.116 -4.876 RESID 47 (I): HA 3.940 3.940 4.026 -0.086 RESID 47 (I): C 176.000 176.000 176.841 -0.841 RESID 47 (I): CA 63.200 63.200 61.961 1.239 RESID 47 (I): CB 36.700 36.700 37.767 -1.067 RESID 47 (I): H 8.170 8.170 8.489 -0.319 RESID 48 (Q): N 123.200 123.200 120.702 2.498 RESID 48 (Q): HA 4.280 4.280 4.097 0.183 RESID 48 (Q): C 175.670 175.670 176.758 -1.088 RESID 48 (Q): CA 57.900 57.900 58.945 -1.045 RESID 48 (Q): CB 26.990 26.990 27.484 -0.494 RESID 48 (Q): H 8.850 8.850 8.550 0.300 RESID 49 (H): N 115.400 115.400 116.579 -1.179 RESID 49 (H): HA 4.570 4.570 4.343 0.227 RESID 49 (H): C 176.380 176.380 176.797 -0.417 RESID 49 (H): CA 58.750 58.750 59.258 -0.508 RESID 49 (H): CB 31.620 31.620 30.326 1.294 RESID 49 (H): H 7.400 7.400 7.961 -0.561 RESID 50 (F): N 109.800 109.800 112.716 -2.916 RESID 50 (F): HA 5.230 5.230 4.778 0.452 RESID 50 (F): C 173.800 173.800 175.160 -1.360 RESID 50 (F): CA 56.660 56.660 57.336 -0.676 RESID 50 (F): CB 41.000 41.000 39.583 1.417 RESID 50 (F): H 7.570 7.570 7.419 0.151 RESID 51 (V): N 127.810 127.810 121.047 6.763 RESID 51 (V): HA 4.370 4.370 4.757 -0.387 RESID 51 (V): C 174.500 174.500 175.230 -0.730 RESID 51 (V): CA 63.000 63.000 62.521 0.479 RESID 51 (V): CB 33.280 33.280 32.656 0.624 RESID 51 (V): H 7.810 7.810 7.968 -0.158 RESID 52 (E): N 130.700 130.700 128.087 2.613 RESID 52 (E): HA 3.980 3.980 4.355 -0.375 RESID 52 (E): C 175.400 175.400 175.464 -0.064 RESID 52 (E): CA 58.000 58.000 57.177 0.823 RESID 52 (E): CB 31.580 31.580 31.737 -0.157 RESID 52 (E): H 9.380 9.380 8.923 0.457 RESID 53 (K): N 109.200 109.200 117.483 -8.283 RESID 53 (K): HA 4.800 4.800 4.911 -0.111 RESID 53 (K): C 172.300 172.300 174.682 -2.382 RESID 53 (K): CA 54.840 54.840 55.230 -0.390 RESID 53 (K): CB 34.250 34.250 36.298 -2.048 RESID 53 (K): H 7.190 7.190 7.760 -0.570 RESID 54 (V): N 120.380 120.380 118.751 1.629 RESID 54 (V): HA 4.770 4.770 4.884 -0.114 RESID 54 (V): C 173.600 173.600 173.852 -0.252 RESID 54 (V): CA 61.040 61.040 60.395 0.645 RESID 54 (V): CB 34.700 34.700 36.056 -1.356 RESID 54 (V): H 8.450 8.450 8.420 0.030 RESID 55 (V): N 126.920 126.920 122.385 4.535 RESID 55 (V): HA 4.700 4.700 5.185 -0.485 RESID 55 (V): C 173.800 173.800 173.367 0.433 RESID 55 (V): CA 60.870 60.870 59.421 1.449 RESID 55 (V): CB 34.100 34.100 35.734 -1.634 RESID 55 (V): H 9.260 9.260 8.813 0.447 RESID 56 (F): N 126.130 126.130 127.833 -1.703 RESID 56 (F): HA 4.722 4.722 4.862 -0.140 RESID 56 (F): C 174.000 174.000 175.027 -1.027 RESID 56 (F): CA 56.580 56.580 56.026 0.554 RESID 56 (F): CB 40.890 40.890 40.056 0.834 RESID 56 (F): H 9.290 9.290 9.268 0.022 RESID 57 (H): N 124.180 124.180 125.283 -1.103 RESID 57 (H): HA 4.800 4.800 4.847 -0.047 RESID 57 (H): C 174.700 174.700 175.138 -0.438 RESID 57 (H): CA 55.320 55.320 56.703 -1.383 RESID 57 (H): CB 30.100 30.100 27.993 2.107 RESID 57 (H): H 8.690 8.690 8.271 0.419 RESID 58 (L): N 122.050 122.050 124.694 -2.644 RESID 58 (L): HA 4.310 4.310 4.407 -0.097 RESID 58 (L): C 174.400 174.400 177.006 -2.606 RESID 58 (L): CA 55.410 55.410 54.633 0.777 RESID 58 (L): CB 41.160 41.160 42.582 -1.422 RESID 58 (L): H 9.050 9.050 8.656 0.394 RESID 59 (H): N 118.510 118.510 117.939 0.571 RESID 59 (H): C 175.300 175.300 176.687 -1.387 RESID 59 (H): CA 59.110 59.110 55.661 3.449 RESID 59 (H): CB 30.930 30.930 30.775 0.155 RESID 59 (H): H 5.160 5.160 7.891 -2.731 RESID 60 (E): N 122.190 122.190 125.034 -2.844 RESID 60 (E): HA 3.960 3.960 4.025 -0.065 RESID 60 (E): C 175.130 175.130 177.363 -2.233 RESID 60 (E): CA 59.010 59.010 59.327 -0.317 RESID 60 (E): CB 28.820 28.820 28.668 0.152 RESID 60 (E): H 7.960 7.960 8.433 -0.473 RESID 61 (S): N 116.940 116.940 113.044 3.896 RESID 61 (S): HA 4.200 4.200 4.324 -0.124 RESID 61 (S): CA 60.010 60.010 59.682 0.328 RESID 61 (S): CB 63.140 63.140 63.569 -0.429 RESID 61 (S): H 8.540 8.540 8.117 0.423 RESID 62 (F): N 123.700 123.700 121.878 1.822 RESID 62 (F): HA 4.590 4.590 4.797 -0.207 RESID 62 (F): CA 57.400 57.400 55.367 2.033 RESID 62 (F): CB 38.400 38.400 39.392 -0.991 RESID 62 (F): H 8.640 8.640 8.069 0.571 RESID 63 (P): HA 4.410 4.410 4.550 -0.140 RESID 63 (P): C 176.400 176.400 176.820 -0.420 RESID 63 (P): CA 62.600 62.600 63.191 -0.591 RESID 63 (P): CB 31.860 31.860 32.606 -0.746 RESID 64 (R): N 116.840 116.840 119.220 -2.380 RESID 64 (R): HA 4.100 4.100 4.119 -0.019 RESID 64 (R): CA 55.610 55.610 56.113 -0.503 RESID 64 (R): CB 28.830 28.830 28.626 0.204 RESID 64 (R): H 8.890 8.890 8.913 -0.023 RESID 65 (P): HA 3.990 3.990 4.369 -0.379 RESID 65 (P): C 175.800 175.800 176.810 -1.010 RESID 65 (P): CA 65.810 65.810 64.510 1.300 RESID 65 (P): CB 31.880 31.880 32.163 -0.283 RESID 66 (K): N 119.035 119.035 120.116 -1.081 RESID 66 (K): HA 4.610 4.610 4.298 0.312 RESID 66 (K): C 175.400 175.400 175.730 -0.330 RESID 66 (K): CA 55.453 55.453 55.716 -0.263 RESID 66 (K): CB 31.730 31.730 32.933 -1.203 RESID 66 (K): H 7.630 7.630 7.960 -0.330 RESID 67 (R): N 127.394 127.394 128.302 -0.908 RESID 67 (R): HA 4.740 4.740 4.710 0.030 RESID 67 (R): C 174.500 174.500 174.999 -0.499 RESID 67 (R): CA 52.800 52.800 52.953 -0.153 RESID 67 (R): CB 29.714 29.714 30.300 -0.586 RESID 67 (R): H 8.855 8.855 8.421 0.434 RESID 68 (V): N 124.388 124.388 120.992 3.396 RESID 68 (V): HA 4.580 4.580 5.359 -0.779 RESID 68 (V): C 176.850 176.850 176.087 0.763 RESID 68 (V): CA 62.073 62.073 60.749 1.324 RESID 68 (V): CB 33.604 33.604 33.305 0.299 RESID 68 (V): H 8.681 8.681 8.426 0.255 RESID 69 (C): N 127.080 127.080 128.076 -0.996 RESID 69 (C): HA 5.070 5.070 4.859 0.211 RESID 69 (C): CA 58.346 58.346 57.192 1.154 RESID 69 (C): CB 30.170 30.170 29.226 0.944 RESID 69 (C): H 9.455 9.455 9.212 0.243 RESID 70 (K): N 125.480 125.480 127.231 -1.751 RESID 70 (K): HA 4.490 4.490 4.515 -0.025 RESID 70 (K): C 174.300 174.300 176.585 -2.285 RESID 70 (K): CA 57.360 57.360 58.119 -0.759 RESID 70 (K): CB 33.170 33.170 33.022 0.148 RESID 70 (K): H 9.050 9.050 8.644 0.406 RESID 71 (D): N 116.940 116.940 119.566 -2.626 RESID 71 (D): HA 5.100 5.100 4.932 0.168 RESID 71 (D): CA 51.080 51.080 52.370 -1.290 RESID 71 (D): CB 43.380 43.380 40.963 2.417 RESID 71 (D): H 7.620 7.620 7.852 -0.232 RESID 72 (P): HA 3.260 3.260 4.059 -0.799 RESID 72 (P): CA 60.650 60.650 63.016 -2.366 RESID 72 (P): CB 30.040 30.040 30.611 -0.571 RESID 73 (P): HA 4.100 4.100 3.902 0.198 RESID 73 (P): C 174.700 174.700 176.413 -1.713 RESID 73 (P): CA 61.690 61.690 63.801 -2.111 RESID 73 (P): CB 34.040 34.040 31.393 2.647 RESID 74 (Y): N 125.400 125.400 124.884 0.516 RESID 74 (Y): HA 4.850 4.850 4.432 0.418 RESID 74 (Y): C 172.900 172.900 175.486 -2.586 RESID 74 (Y): CA 55.670 55.670 58.580 -2.910 RESID 74 (Y): CB 35.400 35.400 36.930 -1.530 RESID 74 (Y): H 8.960 8.960 8.278 0.682 RESID 75 (K): N 121.400 121.400 119.850 1.550 RESID 75 (K): HA 5.590 5.590 5.518 0.072 RESID 75 (K): C 173.800 173.800 174.777 -0.977 RESID 75 (K): CA 54.650 54.650 54.111 0.540 RESID 75 (K): CB 35.890 35.890 37.289 -1.399 RESID 75 (K): H 7.670 7.670 7.926 -0.256 RESID 76 (V): N 119.800 119.800 121.576 -1.776 RESID 76 (V): HA 3.890 3.890 4.282 -0.392 RESID 76 (V): C 173.900 173.900 174.257 -0.357 RESID 76 (V): CA 61.730 61.730 60.694 1.036 RESID 76 (V): CB 35.540 35.540 35.511 0.029 RESID 76 (V): H 8.180 8.180 8.543 -0.363 RESID 77 (E): N 126.190 126.190 126.416 -0.226 RESID 77 (E): HA 4.950 4.950 5.127 -0.177 RESID 77 (E): C 174.700 174.700 175.368 -0.668 RESID 77 (E): CA 54.940 54.940 54.862 0.078 RESID 77 (E): CB 31.550 31.550 31.616 -0.066 RESID 77 (E): H 8.270 8.270 8.696 -0.426 RESID 78 (E): N 126.180 126.180 123.890 2.290 RESID 78 (E): HA 4.450 4.450 4.613 -0.163 RESID 78 (E): C 175.400 175.400 173.661 1.739 RESID 78 (E): CA 54.000 54.000 53.510 0.490 RESID 78 (E): CB 37.100 37.100 33.598 3.502 RESID 78 (E): H 7.870 7.870 7.916 -0.046 RESID 79 (S): N 112.109 112.109 114.508 -2.399 RESID 79 (S): HA 5.560 5.560 5.709 -0.149 RESID 79 (S): C 172.490 172.490 173.583 -1.093 RESID 79 (S): CA 57.754 57.754 55.957 1.797 RESID 79 (S): CB 65.861 65.861 65.710 0.151 RESID 79 (S): H 7.714 7.714 8.423 -0.709 RESID 80 (G): N 106.048 106.048 110.484 -4.436 RESID 80 (G): C 172.630 172.630 172.005 0.625 RESID 80 (G): CA 45.700 45.700 45.429 0.271 RESID 80 (G): H 8.828 8.828 8.594 0.234 RESID 81 (Y): N 115.280 115.280 115.828 -0.548 RESID 81 (Y): HA 5.680 5.680 5.318 0.362 RESID 81 (Y): C 174.100 174.100 174.265 -0.165 RESID 81 (Y): CA 55.500 55.500 57.237 -1.737 RESID 81 (Y): CB 41.000 41.000 40.720 0.280 RESID 81 (Y): H 8.770 8.770 7.932 0.838 RESID 82 (A): N 122.350 122.350 123.269 -0.919 RESID 82 (A): HA 4.440 4.440 4.513 -0.073 RESID 82 (A): CA 51.040 51.040 51.662 -0.622 RESID 82 (A): CB 22.400 22.400 20.590 1.810 RESID 82 (A): H 7.160 7.160 7.135 0.025 RESID 83 (G): N 107.100 107.100 110.001 -2.901 RESID 83 (G): C 172.500 172.500 173.595 -1.095 RESID 83 (G): CA 44.610 44.610 44.952 -0.342 RESID 83 (G): H 8.220 8.220 8.325 -0.105 RESID 84 (F): N 111.660 111.660 115.409 -3.749 RESID 84 (F): HA 4.690 4.690 4.514 0.176 RESID 84 (F): C 172.460 172.460 173.160 -0.700 RESID 84 (F): CA 56.500 56.500 55.914 0.586 RESID 84 (F): CB 38.580 38.580 39.760 -1.180 RESID 84 (F): H 7.700 7.700 8.306 -0.606 RESID 85 (I): N 117.810 117.810 121.180 -3.370 RESID 85 (I): HA 4.310 4.310 3.991 0.319 RESID 85 (I): CA 59.340 59.340 61.181 -1.841 RESID 85 (I): CB 35.260 35.260 36.913 -1.653 RESID 85 (I): H 8.340 8.340 8.312 0.028 RESID 86 (L): N 108.130 108.130 129.137 -21.007 RESID 86 (L): HA 4.980 4.980 5.035 -0.055 RESID 86 (L): CA 53.200 53.200 51.010 2.191 RESID 86 (L): CB 45.300 45.300 45.344 -0.044 RESID 86 (L): H 9.900 9.900 8.664 1.236 RESID 87 (P): HA 5.100 5.100 4.636 0.464 RESID 87 (P): C 175.340 175.340 175.866 -0.526 RESID 87 (P): CA 63.110 63.110 63.128 -0.018 RESID 87 (P): CB 31.560 31.560 31.267 0.293 RESID 88 (I): N 126.000 126.000 126.935 -0.935 RESID 88 (I): HA 4.790 4.790 4.523 0.267 RESID 88 (I): C 176.100 176.100 175.047 1.053 RESID 88 (I): CA 60.560 60.560 60.328 0.232 RESID 88 (I): CB 42.000 42.000 39.576 2.424 RESID 88 (I): H 9.380 9.380 8.783 0.597 RESID 89 (E): N 123.900 123.900 128.014 -4.114 RESID 89 (E): HA 5.200 5.200 5.234 -0.034 RESID 89 (E): C 173.800 173.800 175.416 -1.616 RESID 89 (E): CA 53.970 53.970 54.317 -0.347 RESID 89 (E): CB 34.380 34.380 32.059 2.321 RESID 89 (E): H 9.320 9.320 8.668 0.652 RESID 90 (V): N 123.980 123.980 124.203 -0.223 RESID 90 (V): HA 4.160 4.160 3.872 0.288 RESID 90 (V): C 174.800 174.800 174.474 0.326 RESID 90 (V): CA 61.390 61.390 61.663 -0.273 RESID 90 (V): CB 32.490 32.490 32.750 -0.260 RESID 90 (V): H 8.630 8.630 8.168 0.462 RESID 91 (Y): N 124.230 124.230 126.104 -1.874 RESID 91 (Y): HA 4.660 4.660 4.875 -0.215 RESID 91 (Y): C 176.800 176.800 175.822 0.978 RESID 91 (Y): CA 56.700 56.700 57.458 -0.758 RESID 91 (Y): CB 40.240 40.240 39.986 0.254 RESID 91 (Y): H 8.640 8.640 8.986 -0.346 RESID 92 (F): N 121.200 121.200 120.056 1.144 RESID 92 (F): HA 5.660 5.660 5.547 0.113 RESID 92 (F): CA 56.510 56.510 55.196 1.314 RESID 92 (F): CB 42.000 42.000 42.916 -0.916 RESID 92 (F): H 8.750 8.750 9.186 -0.436 RESID 93 (K): N 123.450 123.450 121.843 1.607 RESID 93 (K): HA 4.600 4.600 4.705 -0.105 RESID 93 (K): C 174.200 174.200 175.736 -1.536 RESID 93 (K): CA 55.180 55.180 55.525 -0.345 RESID 93 (K): CB 31.680 31.680 31.715 -0.035 RESID 93 (K): H 8.560 8.560 8.654 -0.094 RESID 94 (N): N 118.800 118.800 121.067 -2.267 RESID 94 (N): HA 4.440 4.440 4.827 -0.387 RESID 94 (N): CA 51.210 51.210 53.023 -1.813 RESID 94 (N): CB 39.800 39.800 41.771 -1.971 RESID 94 (N): H 7.820 7.820 8.033 -0.213 RESID 95 (K): HA 4.330 4.330 4.588 -0.258 RESID 95 (K): C 175.800 175.800 175.953 -0.153 RESID 95 (K): CA 56.210 56.210 56.182 0.028 RESID 95 (K): CB 33.010 33.010 32.842 0.168 RESID 96 (E): N 118.330 118.330 121.914 -3.584 RESID 96 (E): HA 4.510 4.510 4.435 0.075 RESID 96 (E): C 173.200 173.200 175.940 -2.740 RESID 96 (E): CA 54.100 54.100 55.030 -0.930 RESID 96 (E): CB 31.470 31.470 30.156 1.314 RESID 96 (E): H 7.120 7.120 8.119 -0.999 RESID 97 (E): N 115.630 115.630 120.285 -4.655 RESID 97 (E): HA 4.430 4.430 4.133 0.297 RESID 97 (E): CA 54.860 54.860 56.320 -1.460 RESID 97 (E): CB 29.270 29.270 28.663 0.607 RESID 97 (E): H 8.060 8.060 8.374 -0.314 RESID 98 (P): HA 5.000 5.000 4.239 0.761 RESID 98 (P): C 175.900 175.900 176.834 -0.934 RESID 98 (P): CA 62.160 62.160 64.057 -1.897 RESID 98 (P): CB 34.000 34.000 31.834 2.166 RESID 99 (R): N 122.800 122.800 120.948 1.852 RESID 99 (R): HA 4.630 4.630 4.546 0.084 RESID 99 (R): C 175.800 175.800 175.336 0.464 RESID 99 (R): CA 56.200 56.200 55.622 0.578 RESID 99 (R): CB 30.410 30.410 30.416 -0.006 RESID 99 (R): H 8.602 8.602 8.683 -0.081 RESID 100 (K): N 113.220 113.220 117.102 -3.882 RESID 100 (K): HA 4.940 4.940 5.001 -0.061 RESID 100 (K): C 174.100 174.100 174.907 -0.807 RESID 100 (K): CA 53.391 53.391 53.855 -0.464 RESID 100 (K): CB 34.720 34.720 35.617 -0.897 RESID 100 (K): H 7.650 7.650 7.320 0.330 RESID 101 (V): N 116.230 116.230 118.332 -2.102 RESID 101 (V): HA 4.270 4.270 4.430 -0.160 RESID 101 (V): C 171.600 171.600 173.364 -1.764 RESID 101 (V): CA 60.260 60.260 59.233 1.027 RESID 101 (V): CB 35.180 35.180 35.466 -0.286 RESID 101 (V): H 8.120 8.120 8.172 -0.052 RESID 102 (R): N 124.980 124.980 124.102 0.878 RESID 102 (R): HA 5.160 5.160 4.948 0.212 RESID 102 (R): C 174.340 174.340 174.929 -0.589 RESID 102 (R): CA 53.750 53.750 54.806 -1.056 RESID 102 (R): CB 33.350 33.350 32.062 1.288 RESID 102 (R): H 7.930 7.930 8.080 -0.150 RESID 103 (F): N 124.590 124.590 125.906 -1.316 RESID 103 (F): HA 4.792 4.792 4.738 0.054 RESID 103 (F): C 174.280 174.280 174.684 -0.404 RESID 103 (F): CA 55.480 55.480 54.625 0.855 RESID 103 (F): CB 42.250 42.250 40.731 1.519 RESID 103 (F): H 9.390 9.390 9.128 0.262 RESID 104 (D): N 124.700 124.700 124.789 -0.089 RESID 104 (D): HA 4.799 4.799 4.595 0.204 RESID 104 (D): C 174.500 174.500 174.633 -0.133 RESID 104 (D): CA 54.390 54.390 53.898 0.492 RESID 104 (D): CB 40.230 40.230 40.242 -0.012 RESID 104 (D): H 9.010 9.010 9.030 -0.020 RESID 105 (Y): N 129.840 129.840 124.791 5.049 RESID 105 (Y): HA 4.070 4.070 4.695 -0.625 RESID 105 (Y): C 173.100 173.100 173.095 0.005 RESID 105 (Y): CA 58.680 58.680 57.099 1.581 RESID 105 (Y): CB 41.850 41.850 42.271 -0.421 RESID 105 (Y): H 8.140 8.140 8.003 0.137 RESID 106 (D): N 126.800 126.800 127.204 -0.404 RESID 106 (D): HA 4.220 4.220 4.424 -0.204 RESID 106 (D): C 172.900 172.900 174.476 -1.576 RESID 106 (D): CA 53.510 53.510 53.321 0.189 RESID 106 (D): CB 39.500 39.500 41.424 -1.924 RESID 106 (D): H 7.730 7.730 8.318 -0.588 RESID 107 (L): N 132.150 132.150 128.229 3.921 RESID 107 (L): HA 2.840 2.840 3.396 -0.556 RESID 107 (L): C 172.100 172.100 174.705 -2.605 RESID 107 (L): CA 53.200 53.200 53.778 -0.578 RESID 107 (L): CB 39.240 39.240 40.862 -1.623 RESID 107 (L): H 7.770 7.770 7.626 0.144 RESID 108 (F): N 118.960 118.960 121.319 -2.359 RESID 108 (F): HA 4.690 4.690 4.927 -0.237 RESID 108 (F): C 174.300 174.300 173.625 0.675 RESID 108 (F): CA 54.690 54.690 55.182 -0.492 RESID 108 (F): CB 40.290 40.290 41.122 -0.832 RESID 108 (F): H 6.060 6.060 7.119 -1.059 RESID 109 (L): N 118.900 118.900 120.202 -1.302 RESID 109 (L): HA 4.400 4.400 4.809 -0.409 RESID 109 (L): CA 52.160 52.160 53.420 -1.260 RESID 109 (L): CB 43.080 43.080 45.380 -2.300 RESID 109 (L): H 8.388 8.388 8.287 0.101 RESID 111 (L): HA 4.440 4.440 4.309 0.131 RESID 111 (L): C 177.300 177.300 176.937 0.363 RESID 111 (L): CA 54.220 54.220 55.404 -1.183 RESID 111 (L): CB 43.870 43.870 42.500 1.370 RESID 112 (E): N 120.660 120.660 124.627 -3.967 RESID 112 (E): HA 4.170 4.170 3.969 0.201 RESID 112 (E): CA 58.460 58.460 58.353 0.107 RESID 112 (E): CB 29.190 29.190 29.797 -0.607 RESID 112 (E): H 8.780 8.780 8.803 -0.023 RESID 113 (G): C 173.900 173.900 173.360 0.540 RESID 113 (G): CA 44.950 44.950 45.121 -0.171 RESID 114 (H): N 120.890 120.890 117.876 3.014 RESID 114 (H): HA 4.906 4.906 5.123 -0.217 RESID 114 (H): CA 54.770 54.770 52.851 1.919 RESID 114 (H): CB 30.590 30.590 29.608 0.982 RESID 114 (H): H 7.934 7.934 7.515 0.419 RESID 115 (P): HA 4.800 4.800 5.111 -0.311 RESID 115 (P): CA 62.090 62.090 60.920 1.170 RESID 115 (P): CB 30.680 30.680 32.360 -1.680 RESID 116 (P): HA 4.210 4.210 4.650 -0.440 RESID 116 (P): C 176.600 176.600 175.652 0.948 RESID 116 (P): CB 32.300 32.300 32.030 0.270 RESID 117 (V): N 127.480 127.480 125.519 1.961 RESID 117 (V): HA 3.790 3.790 4.357 -0.567 RESID 117 (V): CA 62.700 62.700 62.081 0.619 RESID 117 (V): CB 33.200 33.200 33.589 -0.389 RESID 117 (V): H 8.890 8.890 7.960 0.930 RESID 118 (N): HA 4.990 4.990 5.124 -0.134 RESID 118 (N): C 172.700 172.700 173.716 -1.016 RESID 118 (N): CA 53.360 53.360 53.112 0.248 RESID 118 (N): CB 39.200 39.200 40.115 -0.915 RESID 119 (H): N 124.930 124.930 125.874 -0.944 RESID 119 (H): HA 4.820 4.820 5.043 -0.223 RESID 119 (H): C 173.500 173.500 173.061 0.439 RESID 119 (H): CA 56.970 56.970 55.031 1.939 RESID 119 (H): CB 34.270 34.270 33.431 0.839 RESID 119 (H): H 8.790 8.790 8.517 0.273 RESID 120 (L): N 128.280 128.280 124.618 3.662 RESID 120 (L): HA 4.950 4.950 4.569 0.381 RESID 120 (L): C 174.030 174.030 175.591 -1.561 RESID 120 (L): CA 54.000 54.000 53.446 0.554 RESID 120 (L): CB 46.600 46.600 45.212 1.388 RESID 120 (L): H 7.460 7.460 8.429 -0.969 RESID 121 (R): N 128.060 128.060 121.905 6.155 RESID 121 (R): HA 4.640 4.640 4.575 0.065 RESID 121 (R): C 173.400 173.400 173.548 -0.148 RESID 121 (R): CA 54.360 54.360 55.087 -0.727 RESID 121 (R): CB 34.260 34.260 33.643 0.617 RESID 121 (R): H 9.860 9.860 8.652 1.208 RESID 122 (C): N 125.290 125.290 124.549 0.741 RESID 122 (C): HA 5.020 5.020 5.374 -0.354 RESID 122 (C): C 174.600 174.600 173.679 0.921 RESID 122 (C): CA 58.290 58.290 56.919 1.371 RESID 122 (C): CB 28.030 28.030 29.649 -1.619 RESID 122 (C): H 8.835 8.835 8.643 0.192 RESID 123 (E): N 125.920 125.920 127.263 -1.343 RESID 123 (E): HA 4.680 4.680 4.544 0.136 RESID 123 (E): C 174.500 174.500 174.793 -0.293 RESID 123 (E): CA 54.420 54.420 54.658 -0.239 RESID 123 (E): CB 32.583 32.583 32.851 -0.268 RESID 123 (E): H 8.970 8.970 8.929 0.041 RESID 124 (K): N 121.837 121.837 124.882 -3.045 RESID 124 (K): HA 4.960 4.960 4.997 -0.037 RESID 124 (K): C 175.700 175.700 176.118 -0.418 RESID 124 (K): CA 55.357 55.357 55.446 -0.089 RESID 124 (K): CB 34.189 34.189 33.717 0.472 RESID 124 (K): H 8.652 8.652 8.511 0.141 RESID 125 (L): N 127.000 127.000 129.043 -2.043 RESID 125 (L): HA 4.650 4.650 4.538 0.112 RESID 125 (L): C 175.110 175.110 175.237 -0.127 RESID 125 (L): CA 53.854 53.854 53.928 -0.074 RESID 125 (L): CB 44.267 44.267 43.148 1.119 RESID 125 (L): H 9.175 9.175 9.112 0.063 RESID 126 (T): N 117.779 117.779 120.348 -2.569 RESID 126 (T): HA 4.650 4.650 4.717 -0.067 RESID 126 (T): C 173.200 173.200 173.605 -0.405 RESID 126 (T): CA 62.036 62.036 61.674 0.362 RESID 126 (T): CB 70.284 70.284 69.774 0.510 RESID 126 (T): H 8.331 8.331 8.367 -0.035 RESID 127 (F): N 126.576 126.576 127.014 -0.438 RESID 127 (F): HA 4.590 4.590 4.743 -0.153 RESID 127 (F): C 174.860 174.860 174.283 0.577 RESID 127 (F): CA 56.864 56.864 55.596 1.268 RESID 127 (F): CB 39.000 39.000 40.156 -1.156 RESID 127 (F): H 9.051 9.051 9.056 -0.005 RESID 128 (N): N 123.040 123.040 121.890 1.150 RESID 128 (N): HA 4.620 4.620 4.725 -0.105 RESID 128 (N): CA 54.480 54.480 53.360 1.120 RESID 128 (N): CB 39.460 39.460 38.910 0.550 RESID 128 (N): H 8.880 8.880 8.848 0.032 RESID 129 (N): HA 4.760 4.760 4.554 0.206 RESID 129 (N): CA 52.900 52.900 53.786 -0.886 RESID 129 (N): CB 38.730 38.730 37.080 1.650 RESID 130 (P): HA 4.790 4.790 4.527 0.263 RESID 130 (P): C 177.470 177.470 176.604 0.866 RESID 130 (P): CA 62.574 62.574 62.384 0.190 RESID 130 (P): CB 32.310 32.310 32.672 -0.362 RESID 131 (T): N 113.400 113.400 110.187 3.213 RESID 131 (T): HA 4.300 4.300 4.209 0.091 RESID 131 (T): C 175.200 175.200 176.078 -0.878 RESID 131 (T): CA 62.200 62.200 62.091 0.109 RESID 131 (T): CB 70.600 70.600 69.940 0.660 RESID 131 (T): H 8.950 8.950 8.169 0.781 RESID 132 (E): N 122.199 122.199 125.601 -3.402 RESID 132 (E): HA 4.010 4.010 3.947 0.063 RESID 132 (E): C 178.700 178.700 177.683 1.017 RESID 132 (E): CA 60.294 60.294 60.156 0.138 RESID 132 (E): CB 29.161 29.161 29.610 -0.449 RESID 132 (E): H 8.932 8.932 9.015 -0.083 RESID 133 (D): N 116.324 116.324 119.039 -2.715 RESID 133 (D): HA 4.330 4.330 4.389 -0.059 RESID 133 (D): C 177.800 177.800 178.465 -0.665 RESID 133 (D): CA 57.360 57.360 57.388 -0.028 RESID 133 (D): CB 41.823 41.823 40.422 1.401 RESID 133 (D): H 8.490 8.490 8.279 0.211 RESID 134 (F): N 119.914 119.914 121.447 -1.533 RESID 134 (F): HA 4.610 4.610 4.219 0.391 RESID 134 (F): C 177.300 177.300 176.847 0.453 RESID 134 (F): CA 59.538 59.538 60.472 -0.934 RESID 134 (F): CB 39.200 39.200 39.318 -0.118 RESID 134 (F): H 7.787 7.787 8.042 -0.255 RESID 135 (R): N 119.794 119.794 120.507 -0.713 RESID 135 (R): HA 3.350 3.350 3.786 -0.436 RESID 135 (R): C 177.370 177.370 178.131 -0.761 RESID 135 (R): CA 60.376 60.376 59.977 0.399 RESID 135 (R): CB 30.396 30.396 30.052 0.344 RESID 135 (R): H 9.087 9.087 8.544 0.543 RESID 136 (R): N 114.554 114.554 118.687 -4.133 RESID 136 (R): HA 3.820 3.820 3.987 -0.167 RESID 136 (R): C 178.950 178.950 178.370 0.580 RESID 136 (R): CA 59.300 59.300 59.858 -0.558 RESID 136 (R): CB 30.217 30.217 30.012 0.205 RESID 136 (R): H 7.747 7.747 8.256 -0.509 RESID 137 (K): N 118.298 118.298 118.188 0.110 RESID 137 (K): HA 3.900 3.900 3.989 -0.089 RESID 137 (K): C 177.980 177.980 178.677 -0.697 RESID 137 (K): CA 60.395 60.395 59.238 1.157 RESID 137 (K): CB 32.447 32.447 32.108 0.338 RESID 137 (K): H 7.154 7.154 7.224 -0.070 RESID 138 (L): N 117.159 117.159 118.694 -1.535 RESID 138 (L): HA 3.420 3.420 3.813 -0.393 RESID 138 (L): C 179.100 179.100 178.482 0.618 RESID 138 (L): CA 57.231 57.231 57.089 0.142 RESID 138 (L): CB 42.328 42.328 41.602 0.726 RESID 138 (L): H 7.709 7.709 7.735 -0.026 RESID 139 (L): N 115.158 115.158 116.535 -1.377 RESID 139 (L): HA 4.150 4.150 4.208 -0.058 RESID 139 (L): C 177.600 177.600 178.289 -0.689 RESID 139 (L): CA 55.529 55.529 56.237 -0.708 RESID 139 (L): CB 41.744 41.744 42.060 -0.316 RESID 139 (L): H 7.507 7.507 8.079 -0.572 RESID 140 (K): N 120.256 120.256 119.479 0.777 RESID 140 (K): HA 4.110 4.110 4.104 0.006 RESID 140 (K): C 175.800 175.800 176.900 -1.100 RESID 140 (K): CA 57.052 57.052 57.054 -0.002 RESID 140 (K): CB 32.646 32.646 32.837 -0.192 RESID 140 (K): H 7.304 7.304 7.580 -0.277 N HA C CA CB H RESID 5 (A): 2.630 0.300 ----- 0.483 1.365 0.165 RESID 6 (S): ----- 0.136 ----- -0.063 0.035 ----- RESID 7 (S): ----- 0.102 ----- -1.276 1.228 ----- RESID 8 (C): ----- 0.032 0.853 -0.272 -1.042 ----- RESID 9 (A): -6.264 -0.309 0.935 1.462 -0.349 -0.208 RESID 10 (V): -3.630 -0.049 -1.025 0.345 1.558 -0.166 RESID 11 (Q): 0.491 0.266 -0.112 -0.278 1.600 0.169 RESID 12 (V): 0.071 0.296 -0.767 0.072 2.188 0.158 RESID 13 (K): 0.966 -0.208 -0.613 -0.002 0.158 -0.207 RESID 14 (L): -3.060 -0.376 0.004 0.120 -0.094 -0.183 RESID 15 (E): -1.362 -0.236 -1.050 1.045 -0.732 0.094 RESID 16 (L): -3.316 -0.083 -1.234 0.252 3.772 0.729 RESID 17 (G): -2.633 ----- -1.114 2.429 ----- -1.480 RESID 18 (H): -5.386 0.451 -0.206 0.056 1.487 -0.393 RESID 19 (R): -2.259 -0.292 1.088 -0.596 -0.066 0.271 RESID 20 (A): -2.838 0.201 0.752 0.205 1.073 -0.692 RESID 21 (Q): -0.528 -0.096 ----- 0.784 0.042 0.841 RESID 22 (V): ----- -0.657 1.136 3.117 -2.445 ----- RESID 23 (R): 3.918 -0.485 ----- 1.308 0.892 -0.139 RESID 24 (K): ----- -0.094 0.398 0.648 -0.423 ----- RESID 25 (K): -3.708 0.107 ----- -0.522 1.488 0.170 RESID 26 (P): ----- 0.355 0.503 -0.581 0.173 ----- RESID 27 (T): -3.659 0.279 0.246 -0.210 1.528 0.033 RESID 28 (V): 2.492 -0.075 0.954 0.549 -0.094 0.407 RESID 29 (E): -3.636 -0.113 -0.335 1.566 -0.254 -0.043 RESID 30 (G): -2.168 ----- 1.192 -0.805 ----- 0.396 RESID 31 (F): 1.065 -0.183 0.213 1.236 -4.825 0.112 RESID 32 (T): -3.565 -0.010 0.677 -0.656 0.751 -1.062 RESID 33 (H): 1.225 0.141 -0.031 0.749 2.614 0.404 RESID 34 (D): -2.244 -0.121 -0.296 -0.169 0.333 0.220 RESID 35 (W): -2.175 0.195 1.305 0.462 1.937 0.314 RESID 36 (M): -2.968 -0.142 -1.114 0.988 -0.728 0.456 RESID 37 (V): 4.232 0.151 -2.167 -1.036 1.653 0.030 RESID 38 (F): 2.258 0.013 -0.502 0.461 0.489 -0.408 RESID 39 (V): -0.941 -0.872 -0.182 1.629 0.113 -0.427 RESID 40 (R): 1.201 0.225 -1.550 0.930 -0.685 1.151 RESID 41 (G): -0.193 ----- ----- 1.388 ----- 0.826 RESID 42 (P): ----- 0.175 1.054 -1.103 0.575 ----- RESID 43 (E): -3.400 -0.229 0.154 0.217 0.653 0.013 RESID 44 (H): 1.060 0.231 1.141 0.009 -1.175 -0.384 RESID 45 (S): -1.922 0.254 -0.043 -0.951 0.822 0.256 RESID 46 (N): 0.914 0.550 0.343 -0.642 -0.666 0.885 RESID 47 (I): -4.876 -0.086 -0.841 1.239 -1.067 -0.319 RESID 48 (Q): 2.498 0.183 -1.088 -1.045 -0.494 0.300 RESID 49 (H): -1.179 0.227 -0.417 -0.508 1.294 -0.561 RESID 50 (F): -2.916 0.452 -1.360 -0.676 1.417 0.151 RESID 51 (V): 6.763 -0.387 -0.730 0.479 0.624 -0.158 RESID 52 (E): 2.613 -0.375 -0.064 0.823 -0.157 0.457 RESID 53 (K): -8.283 -0.111 -2.382 -0.390 -2.048 -0.570 RESID 54 (V): 1.629 -0.114 -0.252 0.645 -1.356 0.030 RESID 55 (V): 4.535 -0.485 0.433 1.449 -1.634 0.447 RESID 56 (F): -1.703 -0.140 -1.027 0.554 0.834 0.022 RESID 57 (H): -1.103 -0.047 -0.438 -1.383 2.107 0.419 RESID 58 (L): -2.644 -0.097 -2.606 0.777 -1.422 0.394 RESID 59 (H): 0.571 ----- -1.387 3.449 0.155 -2.731 RESID 60 (E): -2.844 -0.065 -2.233 -0.317 0.152 -0.473 RESID 61 (S): 3.896 -0.124 ----- 0.328 -0.429 0.423 RESID 62 (F): 1.822 -0.207 ----- 2.033 -0.991 0.571 RESID 63 (P): ----- -0.140 -0.420 -0.591 -0.746 ----- RESID 64 (R): -2.380 -0.019 ----- -0.503 0.204 -0.023 RESID 65 (P): ----- -0.379 -1.010 1.300 -0.283 ----- RESID 66 (K): -1.081 0.312 -0.330 -0.263 -1.203 -0.330 RESID 67 (R): -0.908 0.030 -0.499 -0.153 -0.586 0.434 RESID 68 (V): 3.396 -0.779 0.763 1.324 0.299 0.255 RESID 69 (C): -0.996 0.211 ----- 1.154 0.944 0.243 RESID 70 (K): -1.751 -0.025 -2.285 -0.759 0.148 0.406 RESID 71 (D): -2.626 0.168 ----- -1.290 2.417 -0.232 RESID 72 (P): ----- -0.799 ----- -2.366 -0.571 ----- RESID 73 (P): ----- 0.198 -1.713 -2.111 2.647 ----- RESID 74 (Y): 0.516 0.418 -2.586 -2.910 -1.530 0.682 RESID 75 (K): 1.550 0.072 -0.977 0.540 -1.399 -0.256 RESID 76 (V): -1.776 -0.392 -0.357 1.036 0.029 -0.363 RESID 77 (E): -0.226 -0.177 -0.668 0.078 -0.066 -0.426 RESID 78 (E): 2.290 -0.163 1.739 0.490 3.502 -0.046 RESID 79 (S): -2.399 -0.149 -1.093 1.797 0.151 -0.709 RESID 80 (G): -4.436 ----- 0.625 0.271 ----- 0.234 RESID 81 (Y): -0.548 0.362 -0.165 -1.737 0.280 0.838 RESID 82 (A): -0.919 -0.073 ----- -0.622 1.810 0.025 RESID 83 (G): -2.901 ----- -1.095 -0.342 ----- -0.105 RESID 84 (F): -3.749 0.176 -0.700 0.586 -1.180 -0.606 RESID 85 (I): -3.370 0.319 ----- -1.841 -1.653 0.028 RESID 86 (L): -21.007 -0.055 ----- 2.191 -0.044 1.236 RESID 87 (P): ----- 0.464 -0.526 -0.018 0.293 ----- RESID 88 (I): -0.935 0.267 1.053 0.232 2.424 0.597 RESID 89 (E): -4.114 -0.034 -1.616 -0.347 2.321 0.652 RESID 90 (V): -0.223 0.288 0.326 -0.273 -0.260 0.462 RESID 91 (Y): -1.874 -0.215 0.978 -0.758 0.254 -0.346 RESID 92 (F): 1.144 0.113 ----- 1.314 -0.916 -0.436 RESID 93 (K): 1.607 -0.105 -1.536 -0.345 -0.035 -0.094 RESID 94 (N): -2.267 -0.387 ----- -1.813 -1.971 -0.213 RESID 95 (K): ----- -0.258 -0.153 0.028 0.168 ----- RESID 96 (E): -3.584 0.075 -2.740 -0.930 1.314 -0.999 RESID 97 (E): -4.655 0.297 ----- -1.460 0.607 -0.314 RESID 98 (P): ----- 0.761 -0.934 -1.897 2.166 ----- RESID 99 (R): 1.852 0.084 0.464 0.578 -0.006 -0.081 RESID 100 (K): -3.882 -0.061 -0.807 -0.464 -0.897 0.330 RESID 101 (V): -2.102 -0.160 -1.764 1.027 -0.286 -0.052 RESID 102 (R): 0.878 0.212 -0.589 -1.056 1.288 -0.150 RESID 103 (F): -1.316 0.054 -0.404 0.855 1.519 0.262 RESID 104 (D): -0.089 0.204 -0.133 0.492 -0.012 -0.020 RESID 105 (Y): 5.049 -0.625 0.005 1.581 -0.421 0.137 RESID 106 (D): -0.404 -0.204 -1.576 0.189 -1.924 -0.588 RESID 107 (L): 3.921 -0.556 -2.605 -0.578 -1.623 0.144 RESID 108 (F): -2.359 -0.237 0.675 -0.492 -0.832 -1.059 RESID 109 (L): -1.302 -0.409 ----- -1.260 -2.300 0.101 RESID 111 (L): ----- 0.131 0.363 -1.183 1.370 ----- RESID 112 (E): -3.967 0.201 ----- 0.107 -0.607 -0.023 RESID 113 (G): ----- ----- 0.540 -0.171 ----- ----- RESID 114 (H): 3.014 -0.217 ----- 1.919 0.982 0.419 RESID 115 (P): ----- -0.311 ----- 1.170 -1.680 ----- RESID 116 (P): ----- -0.440 0.948 ----- 0.270 ----- RESID 117 (V): 1.961 -0.567 ----- 0.619 -0.389 0.930 RESID 118 (N): ----- -0.134 -1.016 0.248 -0.915 ----- RESID 119 (H): -0.944 -0.223 0.439 1.939 0.839 0.273 RESID 120 (L): 3.662 0.381 -1.561 0.554 1.388 -0.969 RESID 121 (R): 6.155 0.065 -0.148 -0.727 0.617 1.208 RESID 122 (C): 0.741 -0.354 0.921 1.371 -1.619 0.192 RESID 123 (E): -1.343 0.136 -0.293 -0.239 -0.268 0.041 RESID 124 (K): -3.045 -0.037 -0.418 -0.089 0.472 0.141 RESID 125 (L): -2.043 0.112 -0.127 -0.074 1.119 0.063 RESID 126 (T): -2.569 -0.067 -0.405 0.362 0.510 -0.035 RESID 127 (F): -0.438 -0.153 0.577 1.268 -1.156 -0.005 RESID 128 (N): 1.150 -0.105 ----- 1.120 0.550 0.032 RESID 129 (N): ----- 0.206 ----- -0.886 1.650 ----- RESID 130 (P): ----- 0.263 0.866 0.190 -0.362 ----- RESID 131 (T): 3.213 0.091 -0.878 0.109 0.660 0.781 RESID 132 (E): -3.402 0.063 1.017 0.138 -0.449 -0.083 RESID 133 (D): -2.715 -0.059 -0.665 -0.028 1.401 0.211 RESID 134 (F): -1.533 0.391 0.453 -0.934 -0.118 -0.255 RESID 135 (R): -0.713 -0.436 -0.761 0.399 0.344 0.543 RESID 136 (R): -4.133 -0.167 0.580 -0.558 0.205 -0.509 RESID 137 (K): 0.110 -0.089 -0.697 1.157 0.338 -0.070 RESID 138 (L): -1.535 -0.393 0.618 0.142 0.726 -0.026 RESID 139 (L): -1.377 -0.058 -0.689 -0.708 -0.316 -0.572 RESID 140 (K): 0.777 0.006 -1.100 -0.002 -0.192 -0.277 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 114 Average Difference: 0.943 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 140 Average Difference: 0.038 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 110 Average Difference: 0.350 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 135 Average Difference: -0.130 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 130 Average Difference: -0.168 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 114 Average Difference: -0.021 +/- 0.545 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 176.282 -0.482 RESID 4 (M): CA 55.350 55.350 55.567 -0.217 RESID 4 (M): CB 32.880 32.880 31.861 1.019 RESID 5 (A): N 125.230 125.230 121.265 3.965 RESID 5 (A): HA 4.350 4.350 3.948 0.402 RESID 5 (A): CA 52.430 52.430 53.270 -0.840 RESID 5 (A): CB 19.370 19.370 18.092 1.278 RESID 5 (A): H 8.320 8.320 8.233 0.087 RESID 6 (S): HA 4.490 4.490 4.524 -0.034 RESID 6 (S): CA 58.200 58.200 57.446 0.754 RESID 6 (S): CB 63.700 63.700 63.486 0.214 RESID 7 (S): HA 4.530 4.530 4.610 -0.080 RESID 7 (S): CA 58.200 58.200 58.920 -0.720 RESID 7 (S): CB 63.700 63.700 63.076 0.624 RESID 8 (C): HA 4.610 4.610 4.588 0.022 RESID 8 (C): C 173.500 173.500 173.886 -0.386 RESID 8 (C): CA 58.340 58.340 57.439 0.901 RESID 8 (C): CB 28.490 28.490 27.476 1.014 RESID 9 (A): N 124.700 124.700 129.927 -5.227 RESID 9 (A): HA 4.790 4.790 5.184 -0.394 RESID 9 (A): C 177.400 177.400 176.849 0.551 RESID 9 (A): CA 52.070 52.070 50.862 1.208 RESID 9 (A): CB 20.629 20.629 20.262 0.367 RESID 9 (A): H 7.960 7.960 8.440 -0.480 RESID 10 (V): N 120.124 120.124 123.973 -3.849 RESID 10 (V): HA 4.290 4.290 4.261 0.029 RESID 10 (V): C 173.900 173.900 174.984 -1.084 RESID 10 (V): CA 61.550 61.550 61.185 0.365 RESID 10 (V): CB 34.900 34.900 33.324 1.576 RESID 10 (V): H 8.424 8.424 8.425 -0.001 RESID 11 (Q): N 125.818 125.818 124.251 1.567 RESID 11 (Q): HA 5.560 5.560 5.352 0.208 RESID 11 (Q): C 175.400 175.400 175.308 0.092 RESID 11 (Q): CA 54.123 54.123 54.356 -0.233 RESID 11 (Q): CB 32.029 32.029 31.441 0.588 RESID 11 (Q): H 8.636 8.636 8.386 0.250 RESID 12 (V): N 119.106 119.106 117.648 1.458 RESID 12 (V): HA 4.630 4.630 4.412 0.218 RESID 12 (V): C 173.800 173.800 174.505 -0.705 RESID 12 (V): CA 59.800 59.800 59.425 0.376 RESID 12 (V): CB 35.711 35.711 34.223 1.488 RESID 12 (V): H 8.827 8.827 8.643 0.184 RESID 13 (K): N 121.700 121.700 121.193 0.507 RESID 13 (K): HA 5.200 5.200 5.374 -0.174 RESID 13 (K): C 175.030 175.030 175.458 -0.428 RESID 13 (K): CA 55.430 55.430 55.297 0.133 RESID 13 (K): CB 35.920 35.920 35.431 0.488 RESID 13 (K): H 8.234 8.234 8.382 -0.148 RESID 14 (L): N 119.100 119.100 123.673 -4.573 RESID 14 (L): HA 4.950 4.950 5.400 -0.450 RESID 14 (L): C 175.110 175.110 175.505 -0.395 RESID 14 (L): CA 53.357 53.357 53.115 0.242 RESID 14 (L): CB 46.921 46.921 45.745 1.175 RESID 14 (L): H 8.840 8.840 9.153 -0.313 RESID 15 (E): N 120.978 120.978 123.110 -2.132 RESID 15 (E): HA 4.990 4.990 5.464 -0.474 RESID 15 (E): C 173.800 173.800 175.108 -1.308 RESID 15 (E): CA 55.428 55.428 54.295 1.133 RESID 15 (E): CB 31.826 31.826 32.536 -0.710 RESID 15 (E): H 9.181 9.181 9.045 0.136 RESID 16 (L): N 124.438 124.438 127.806 -3.368 RESID 16 (L): HA 5.110 5.110 5.151 -0.041 RESID 16 (L): C 174.700 174.700 176.158 -1.458 RESID 16 (L): CA 53.076 53.076 52.671 0.405 RESID 16 (L): CB 44.892 44.892 40.345 4.547 RESID 16 (L): H 8.891 8.891 8.521 0.370 RESID 17 (G): N 108.067 108.067 111.180 -3.113 RESID 17 (G): C 170.350 170.350 171.604 -1.254 RESID 17 (G): CA 46.984 46.984 44.490 2.494 RESID 17 (G): H 7.227 7.227 9.003 -1.776 RESID 18 (H): N 111.200 111.200 116.479 -5.279 RESID 18 (H): HA 5.620 5.620 5.087 0.533 RESID 18 (H): C 172.400 172.400 172.634 -0.234 RESID 18 (H): CA 54.940 54.940 54.869 0.071 RESID 18 (H): CB 34.160 34.160 32.440 1.720 RESID 18 (H): H 8.150 8.150 8.757 -0.607 RESID 19 (R): N 117.800 117.800 120.783 -2.983 RESID 19 (R): HA 5.100 5.100 5.380 -0.280 RESID 19 (R): C 175.800 175.800 174.728 1.072 RESID 19 (R): CA 53.500 53.500 54.099 -0.598 RESID 19 (R): CB 34.650 34.650 34.235 0.415 RESID 19 (R): H 9.010 9.010 8.804 0.206 RESID 20 (A): N 120.390 120.390 124.833 -4.443 RESID 20 (A): HA 5.540 5.540 5.329 0.211 RESID 20 (A): C 175.800 175.800 175.553 0.247 RESID 20 (A): CA 51.590 51.590 51.013 0.577 RESID 20 (A): CB 23.750 23.750 22.200 1.550 RESID 20 (A): H 8.070 8.070 8.900 -0.830 RESID 21 (Q): N 121.790 121.790 123.947 -2.157 RESID 21 (Q): HA 5.230 5.230 5.214 0.016 RESID 21 (Q): CA 54.330 54.330 54.025 0.305 RESID 21 (Q): CB 32.900 32.900 32.383 0.517 RESID 21 (Q): H 9.240 9.240 9.092 0.148 RESID 22 (V): HA 3.630 3.630 4.466 -0.836 RESID 22 (V): C 176.500 176.500 175.666 0.834 RESID 22 (V): CA 63.030 63.030 59.942 3.088 RESID 22 (V): CB 31.600 31.600 34.171 -2.571 RESID 23 (R): N 127.840 127.840 124.105 3.735 RESID 23 (R): HA 4.130 4.130 4.654 -0.524 RESID 23 (R): CA 56.200 56.200 54.899 1.301 RESID 23 (R): CB 32.150 32.150 31.251 0.899 RESID 23 (R): H 8.720 8.720 8.760 -0.040 RESID 24 (K): HA 4.040 4.040 4.167 -0.127 RESID 24 (K): C 176.960 176.960 176.917 0.043 RESID 24 (K): CA 58.800 58.800 57.874 0.926 RESID 24 (K): CB 32.060 32.060 32.923 -0.863 RESID 25 (K): N 115.870 115.870 119.588 -3.718 RESID 25 (K): HA 4.830 4.830 4.706 0.124 RESID 25 (K): CA 52.960 52.960 53.128 -0.168 RESID 25 (K): CB 35.080 35.080 33.433 1.647 RESID 25 (K): H 7.720 7.720 7.687 0.033 RESID 26 (P): HA 4.830 4.830 4.440 0.390 RESID 26 (P): C 177.400 177.400 176.883 0.517 RESID 26 (P): CA 62.650 62.650 63.237 -0.587 RESID 26 (P): CB 32.390 32.390 32.201 0.189 RESID 27 (T): N 111.270 111.270 115.022 -3.752 RESID 27 (T): HA 4.530 4.530 4.218 0.312 RESID 27 (T): C 177.300 177.300 177.092 0.208 RESID 27 (T): CA 61.300 61.300 61.807 -0.507 RESID 27 (T): CB 71.460 71.460 69.914 1.546 RESID 27 (T): H 8.380 8.380 8.542 -0.162 RESID 28 (V): N 121.170 121.170 119.442 1.728 RESID 28 (V): HA 3.883 3.883 3.855 0.028 RESID 28 (V): C 177.030 177.030 176.099 0.931 RESID 28 (V): CA 65.200 65.200 64.748 0.452 RESID 28 (V): CB 31.400 31.400 31.414 -0.014 RESID 28 (V): H 8.910 8.910 8.389 0.521 RESID 29 (E): N 116.800 116.800 119.372 -2.572 RESID 29 (E): HA 3.920 3.920 4.181 -0.261 RESID 29 (E): C 176.200 176.200 175.612 0.588 RESID 29 (E): CA 57.250 57.250 55.349 1.901 RESID 29 (E): CB 28.170 28.170 29.474 -1.304 RESID 29 (E): H 7.990 7.990 8.202 -0.212 RESID 30 (G): N 105.500 105.500 106.969 -1.469 RESID 30 (G): C 174.900 174.900 173.747 1.153 RESID 30 (G): CA 44.460 44.460 45.014 -0.554 RESID 30 (G): H 7.950 7.950 7.637 0.313 RESID 31 (F): N 119.300 119.300 118.522 0.778 RESID 31 (F): HA 4.760 4.760 4.915 -0.155 RESID 31 (F): C 176.400 176.400 176.342 0.058 RESID 31 (F): CA 55.900 55.900 54.787 1.113 RESID 31 (F): CB 35.500 35.500 40.391 -4.891 RESID 31 (F): H 7.520 7.520 7.366 0.154 RESID 32 (T): N 112.300 112.300 115.433 -3.133 RESID 32 (T): HA 4.330 4.330 4.395 -0.065 RESID 32 (T): C 175.200 175.200 174.304 0.896 RESID 32 (T): CA 62.780 62.780 62.938 -0.158 RESID 32 (T): CB 70.350 70.350 69.640 0.710 RESID 32 (T): H 7.770 7.770 8.832 -1.062 RESID 33 (H): N 121.900 121.900 120.593 1.307 RESID 33 (H): HA 5.500 5.500 5.425 0.075 RESID 33 (H): C 173.880 173.880 173.719 0.161 RESID 33 (H): CA 56.780 56.780 55.886 0.894 RESID 33 (H): CB 35.640 35.640 33.697 1.943 RESID 33 (H): H 9.110 9.110 8.312 0.798 RESID 34 (D): N 120.300 120.300 122.506 -2.206 RESID 34 (D): HA 5.400 5.400 5.579 -0.179 RESID 34 (D): C 175.100 175.100 174.939 0.161 RESID 34 (D): CA 53.310 53.310 53.727 -0.417 RESID 34 (D): CB 43.000 43.000 43.919 -0.919 RESID 34 (D): H 8.810 8.810 9.006 -0.196 RESID 35 (W): N 119.800 119.800 122.075 -2.275 RESID 35 (W): HA 5.730 5.730 5.703 0.027 RESID 35 (W): C 174.900 174.900 173.499 1.401 RESID 35 (W): CA 54.900 54.900 54.394 0.506 RESID 35 (W): CB 34.670 34.670 32.899 1.771 RESID 35 (W): H 9.250 9.250 8.970 0.280 RESID 36 (M): N 120.980 120.980 123.223 -2.243 RESID 36 (M): HA 5.750 5.750 5.887 -0.137 RESID 36 (M): C 173.700 173.700 174.717 -1.017 RESID 36 (M): CA 54.830 54.830 53.855 0.975 RESID 36 (M): CB 35.220 35.220 36.059 -0.839 RESID 36 (M): H 9.080 9.080 8.999 0.081 RESID 37 (V): N 126.220 126.220 122.276 3.944 RESID 37 (V): HA 5.310 5.310 5.148 0.162 RESID 37 (V): C 172.300 172.300 174.510 -2.210 RESID 37 (V): CA 58.540 58.540 59.694 -1.154 RESID 37 (V): CB 35.070 35.070 33.190 1.880 RESID 37 (V): H 9.080 9.080 8.985 0.095 RESID 38 (F): N 120.640 120.640 118.890 1.750 RESID 38 (F): HA 5.970 5.970 5.950 0.020 RESID 38 (F): C 172.960 172.960 173.533 -0.573 RESID 38 (F): CA 56.130 56.130 55.439 0.691 RESID 38 (F): CB 43.000 43.000 42.528 0.472 RESID 38 (F): H 8.320 8.320 8.877 -0.557 RESID 39 (V): N 116.500 116.500 117.542 -1.042 RESID 39 (V): HA 5.010 5.010 5.923 -0.913 RESID 39 (V): C 174.700 174.700 174.911 -0.211 RESID 39 (V): CA 61.640 61.640 59.932 1.708 RESID 39 (V): CB 35.400 35.400 34.966 0.434 RESID 39 (V): H 8.580 8.580 8.826 -0.246 RESID 40 (R): N 124.100 124.100 124.308 -0.208 RESID 40 (R): HA 5.080 5.080 4.693 0.387 RESID 40 (R): C 173.800 173.800 175.138 -1.338 RESID 40 (R): CA 54.300 54.300 54.194 0.106 RESID 40 (R): CB 33.580 33.580 34.140 -0.560 RESID 40 (R): H 9.880 9.880 8.643 1.237 RESID 41 (G): N 107.640 107.640 107.720 -0.080 RESID 41 (G): CA 43.970 43.970 42.890 1.080 RESID 41 (G): H 8.910 8.910 8.027 0.883 RESID 42 (P): HA 4.490 4.490 4.355 0.135 RESID 42 (P): C 177.300 177.300 176.022 1.278 RESID 42 (P): CA 62.440 62.440 63.452 -1.012 RESID 42 (P): CB 32.110 32.110 31.327 0.783 RESID 43 (E): N 121.050 121.050 122.021 -0.971 RESID 43 (E): HA 3.790 3.790 3.969 -0.179 RESID 43 (E): C 176.110 176.110 175.551 0.559 RESID 43 (E): CA 57.850 57.850 57.883 -0.033 RESID 43 (E): CB 27.850 27.850 27.012 0.839 RESID 43 (E): H 9.060 9.060 8.961 0.099 RESID 44 (H): N 114.100 114.100 113.884 0.216 RESID 44 (H): HA 4.351 4.351 4.117 0.234 RESID 44 (H): C 175.170 175.170 174.221 0.949 RESID 44 (H): CA 57.650 57.650 57.549 0.101 RESID 44 (H): CB 28.370 28.370 29.384 -1.014 RESID 44 (H): H 8.420 8.420 8.421 -0.001 RESID 45 (S): N 115.540 115.540 116.705 -1.165 RESID 45 (S): HA 4.560 4.560 4.324 0.236 RESID 45 (S): C 173.700 173.700 173.980 -0.280 RESID 45 (S): CA 58.710 58.710 60.092 -1.382 RESID 45 (S): CB 64.500 64.500 63.833 0.667 RESID 45 (S): H 7.870 7.870 7.454 0.416 RESID 46 (N): N 123.900 123.900 123.064 0.836 RESID 46 (N): HA 5.120 5.120 4.533 0.587 RESID 46 (N): C 176.300 176.300 175.798 0.502 RESID 46 (N): CA 52.690 52.690 54.045 -1.355 RESID 46 (N): CB 38.730 38.730 38.958 -0.228 RESID 46 (N): H 9.480 9.480 8.787 0.693 RESID 47 (I): N 115.240 115.240 118.468 -3.228 RESID 47 (I): HA 3.940 3.940 3.978 -0.038 RESID 47 (I): C 176.000 176.000 176.749 -0.749 RESID 47 (I): CA 63.200 63.200 62.072 1.128 RESID 47 (I): CB 36.700 36.700 37.550 -0.850 RESID 47 (I): H 8.170 8.170 8.310 -0.140 RESID 48 (Q): N 123.200 123.200 120.346 2.854 RESID 48 (Q): HA 4.280 4.280 4.245 0.035 RESID 48 (Q): C 175.670 175.670 177.080 -1.410 RESID 48 (Q): CA 57.900 57.900 58.200 -0.300 RESID 48 (Q): CB 26.990 26.990 27.497 -0.507 RESID 48 (Q): H 8.850 8.850 8.482 0.368 RESID 49 (H): N 115.400 115.400 118.298 -2.898 RESID 49 (H): HA 4.570 4.570 4.383 0.187 RESID 49 (H): C 176.380 176.380 176.784 -0.404 RESID 49 (H): CA 58.750 58.750 59.450 -0.700 RESID 49 (H): CB 31.620 31.620 30.444 1.176 RESID 49 (H): H 7.400 7.400 7.832 -0.432 RESID 50 (F): N 109.800 109.800 113.745 -3.945 RESID 50 (F): HA 5.230 5.230 4.827 0.403 RESID 50 (F): C 173.800 173.800 174.699 -0.899 RESID 50 (F): CA 56.660 56.660 57.114 -0.454 RESID 50 (F): CB 41.000 41.000 39.760 1.240 RESID 50 (F): H 7.570 7.570 7.755 -0.185 RESID 51 (V): N 127.810 127.810 121.250 6.560 RESID 51 (V): HA 4.370 4.370 4.738 -0.368 RESID 51 (V): C 174.500 174.500 175.552 -1.052 RESID 51 (V): CA 63.000 63.000 62.814 0.186 RESID 51 (V): CB 33.280 33.280 32.739 0.541 RESID 51 (V): H 7.810 7.810 8.135 -0.325 RESID 52 (E): N 130.700 130.700 129.225 1.475 RESID 52 (E): HA 3.980 3.980 4.488 -0.508 RESID 52 (E): C 175.400 175.400 175.786 -0.386 RESID 52 (E): CA 58.000 58.000 56.990 1.010 RESID 52 (E): CB 31.580 31.580 31.792 -0.212 RESID 52 (E): H 9.380 9.380 9.245 0.135 RESID 53 (K): N 109.200 109.200 116.986 -7.786 RESID 53 (K): HA 4.800 4.800 4.921 -0.121 RESID 53 (K): C 172.300 172.300 175.153 -2.853 RESID 53 (K): CA 54.840 54.840 54.890 -0.050 RESID 53 (K): CB 34.250 34.250 36.802 -2.552 RESID 53 (K): H 7.190 7.190 7.437 -0.247 RESID 54 (V): N 120.380 120.380 118.189 2.191 RESID 54 (V): HA 4.770 4.770 4.784 -0.014 RESID 54 (V): C 173.600 173.600 173.866 -0.266 RESID 54 (V): CA 61.040 61.040 60.318 0.722 RESID 54 (V): CB 34.700 34.700 36.131 -1.431 RESID 54 (V): H 8.450 8.450 8.433 0.017 RESID 55 (V): N 126.920 126.920 121.811 5.109 RESID 55 (V): HA 4.700 4.700 5.001 -0.301 RESID 55 (V): C 173.800 173.800 173.292 0.508 RESID 55 (V): CA 60.870 60.870 59.682 1.188 RESID 55 (V): CB 34.100 34.100 35.418 -1.318 RESID 55 (V): H 9.260 9.260 8.642 0.618 RESID 56 (F): N 126.130 126.130 128.148 -2.018 RESID 56 (F): HA 4.722 4.722 4.856 -0.134 RESID 56 (F): C 174.000 174.000 175.144 -1.144 RESID 56 (F): CA 56.580 56.580 56.073 0.507 RESID 56 (F): CB 40.890 40.890 39.878 1.012 RESID 56 (F): H 9.290 9.290 8.702 0.588 RESID 57 (H): N 124.180 124.180 125.341 -1.161 RESID 57 (H): HA 4.800 4.800 4.798 0.002 RESID 57 (H): C 174.700 174.700 175.117 -0.417 RESID 57 (H): CA 55.320 55.320 56.746 -1.426 RESID 57 (H): CB 30.100 30.100 27.877 2.223 RESID 57 (H): H 8.690 8.690 8.320 0.370 RESID 58 (L): N 122.050 122.050 123.955 -1.905 RESID 58 (L): HA 4.310 4.310 4.474 -0.164 RESID 58 (L): C 174.400 174.400 177.024 -2.624 RESID 58 (L): CA 55.410 55.410 54.660 0.750 RESID 58 (L): CB 41.160 41.160 42.659 -1.499 RESID 58 (L): H 9.050 9.050 8.619 0.431 RESID 59 (H): N 118.510 118.510 118.648 -0.138 RESID 59 (H): C 175.300 175.300 176.917 -1.617 RESID 59 (H): CA 59.110 59.110 56.048 3.062 RESID 59 (H): CB 30.930 30.930 30.943 -0.013 RESID 59 (H): H 5.160 5.160 7.859 -2.699 RESID 60 (E): N 122.190 122.190 125.537 -3.347 RESID 60 (E): HA 3.960 3.960 4.101 -0.141 RESID 60 (E): C 175.130 175.130 177.176 -2.046 RESID 60 (E): CA 59.010 59.010 58.876 0.134 RESID 60 (E): CB 28.820 28.820 29.119 -0.299 RESID 60 (E): H 7.960 7.960 8.621 -0.661 RESID 61 (S): N 116.940 116.940 113.974 2.966 RESID 61 (S): HA 4.200 4.200 4.296 -0.096 RESID 61 (S): CA 60.010 60.010 60.456 -0.446 RESID 61 (S): CB 63.140 63.140 63.616 -0.476 RESID 61 (S): H 8.540 8.540 7.793 0.747 RESID 62 (F): N 123.700 123.700 122.799 0.901 RESID 62 (F): HA 4.590 4.590 4.748 -0.158 RESID 62 (F): CA 57.400 57.400 55.957 1.443 RESID 62 (F): CB 38.400 38.400 38.898 -0.498 RESID 62 (F): H 8.640 8.640 8.201 0.439 RESID 63 (P): HA 4.410 4.410 4.444 -0.034 RESID 63 (P): C 176.400 176.400 176.225 0.175 RESID 63 (P): CA 62.600 62.600 63.459 -0.859 RESID 63 (P): CB 31.860 31.860 32.101 -0.241 RESID 64 (R): N 116.840 116.840 120.976 -4.136 RESID 64 (R): HA 4.100 4.100 4.139 -0.039 RESID 64 (R): CA 55.610 55.610 55.889 -0.279 RESID 64 (R): CB 28.830 28.830 28.574 0.256 RESID 64 (R): H 8.890 8.890 8.606 0.284 RESID 65 (P): HA 3.990 3.990 4.402 -0.412 RESID 65 (P): C 175.800 175.800 176.912 -1.112 RESID 65 (P): CA 65.810 65.810 64.374 1.436 RESID 65 (P): CB 31.880 31.880 32.294 -0.413 RESID 66 (K): N 119.035 119.035 120.410 -1.375 RESID 66 (K): HA 4.610 4.610 4.387 0.223 RESID 66 (K): C 175.400 175.400 175.841 -0.441 RESID 66 (K): CA 55.453 55.453 55.817 -0.364 RESID 66 (K): CB 31.730 31.730 32.635 -0.905 RESID 66 (K): H 7.630 7.630 8.038 -0.408 RESID 67 (R): N 127.394 127.394 128.921 -1.527 RESID 67 (R): HA 4.740 4.740 4.661 0.079 RESID 67 (R): C 174.500 174.500 175.237 -0.737 RESID 67 (R): CA 52.800 52.800 52.745 0.055 RESID 67 (R): CB 29.714 29.714 28.918 0.797 RESID 67 (R): H 8.855 8.855 8.571 0.284 RESID 68 (V): N 124.388 124.388 120.805 3.583 RESID 68 (V): HA 4.580 4.580 4.833 -0.253 RESID 68 (V): C 176.850 176.850 176.200 0.650 RESID 68 (V): CA 62.073 62.073 61.681 0.392 RESID 68 (V): CB 33.604 33.604 32.133 1.471 RESID 68 (V): H 8.681 8.681 7.900 0.781 RESID 69 (C): N 127.080 127.080 127.947 -0.867 RESID 69 (C): HA 5.070 5.070 4.827 0.243 RESID 69 (C): CA 58.346 58.346 58.191 0.155 RESID 69 (C): CB 30.170 30.170 28.746 1.424 RESID 69 (C): H 9.455 9.455 9.279 0.176 RESID 70 (K): N 125.480 125.480 124.058 1.422 RESID 70 (K): HA 4.490 4.490 4.497 -0.007 RESID 70 (K): C 174.300 174.300 176.505 -2.205 RESID 70 (K): CA 57.360 57.360 57.725 -0.365 RESID 70 (K): CB 33.170 33.170 33.159 0.011 RESID 70 (K): H 9.050 9.050 8.564 0.486 RESID 71 (D): N 116.940 116.940 120.792 -3.852 RESID 71 (D): HA 5.100 5.100 4.820 0.280 RESID 71 (D): CA 51.080 51.080 52.497 -1.417 RESID 71 (D): CB 43.380 43.380 41.426 1.954 RESID 71 (D): H 7.620 7.620 7.979 -0.359 RESID 72 (P): HA 3.260 3.260 4.179 -0.919 RESID 72 (P): CA 60.650 60.650 62.671 -2.021 RESID 72 (P): CB 30.040 30.040 30.642 -0.602 RESID 73 (P): HA 4.100 4.100 3.874 0.226 RESID 73 (P): C 174.700 174.700 176.250 -1.550 RESID 73 (P): CA 61.690 61.690 63.849 -2.159 RESID 73 (P): CB 34.040 34.040 31.346 2.694 RESID 74 (Y): N 125.400 125.400 124.697 0.703 RESID 74 (Y): HA 4.850 4.850 4.381 0.469 RESID 74 (Y): C 172.900 172.900 175.666 -2.766 RESID 74 (Y): CA 55.670 55.670 59.331 -3.661 RESID 74 (Y): CB 35.400 35.400 37.355 -1.956 RESID 74 (Y): H 8.960 8.960 8.181 0.779 RESID 75 (K): N 121.400 121.400 119.715 1.685 RESID 75 (K): HA 5.590 5.590 5.507 0.083 RESID 75 (K): C 173.800 173.800 174.609 -0.809 RESID 75 (K): CA 54.650 54.650 54.342 0.309 RESID 75 (K): CB 35.890 35.890 37.303 -1.413 RESID 75 (K): H 7.670 7.670 7.997 -0.327 RESID 76 (V): N 119.800 119.800 121.871 -2.071 RESID 76 (V): HA 3.890 3.890 4.283 -0.393 RESID 76 (V): C 173.900 173.900 174.283 -0.383 RESID 76 (V): CA 61.730 61.730 60.540 1.190 RESID 76 (V): CB 35.540 35.540 35.493 0.047 RESID 76 (V): H 8.180 8.180 8.627 -0.447 RESID 77 (E): N 126.190 126.190 126.330 -0.140 RESID 77 (E): HA 4.950 4.950 5.103 -0.153 RESID 77 (E): C 174.700 174.700 175.109 -0.409 RESID 77 (E): CA 54.940 54.940 54.852 0.088 RESID 77 (E): CB 31.550 31.550 31.500 0.050 RESID 77 (E): H 8.270 8.270 8.659 -0.389 RESID 78 (E): N 126.180 126.180 123.039 3.141 RESID 78 (E): HA 4.450 4.450 4.513 -0.063 RESID 78 (E): C 175.400 175.400 174.114 1.286 RESID 78 (E): CA 54.000 54.000 53.714 0.286 RESID 78 (E): CB 37.100 37.100 33.787 3.313 RESID 78 (E): H 7.870 7.870 8.079 -0.209 RESID 79 (S): N 112.109 112.109 115.592 -3.483 RESID 79 (S): HA 5.560 5.560 5.610 -0.050 RESID 79 (S): C 172.490 172.490 174.177 -1.687 RESID 79 (S): CA 57.754 57.754 57.017 0.737 RESID 79 (S): CB 65.861 65.861 66.018 -0.157 RESID 79 (S): H 7.714 7.714 8.407 -0.693 RESID 80 (G): N 106.048 106.048 108.403 -2.355 RESID 80 (G): C 172.630 172.630 172.205 0.425 RESID 80 (G): CA 45.700 45.700 44.764 0.936 RESID 80 (G): H 8.828 8.828 8.886 -0.058 RESID 81 (Y): N 115.280 115.280 115.597 -0.317 RESID 81 (Y): HA 5.680 5.680 5.235 0.445 RESID 81 (Y): C 174.100 174.100 174.123 -0.023 RESID 81 (Y): CA 55.500 55.500 56.604 -1.104 RESID 81 (Y): CB 41.000 41.000 40.045 0.955 RESID 81 (Y): H 8.770 8.770 7.912 0.858 RESID 82 (A): N 122.350 122.350 121.820 0.530 RESID 82 (A): HA 4.440 4.440 4.422 0.018 RESID 82 (A): CA 51.040 51.040 51.701 -0.661 RESID 82 (A): CB 22.400 22.400 20.692 1.708 RESID 82 (A): H 7.160 7.160 7.075 0.085 RESID 83 (G): N 107.100 107.100 108.458 -1.358 RESID 83 (G): C 172.500 172.500 173.774 -1.274 RESID 83 (G): CA 44.610 44.610 44.718 -0.108 RESID 83 (G): H 8.220 8.220 8.314 -0.094 RESID 84 (F): N 111.660 111.660 114.741 -3.081 RESID 84 (F): HA 4.690 4.690 4.513 0.177 RESID 84 (F): C 172.460 172.460 173.145 -0.685 RESID 84 (F): CA 56.500 56.500 56.003 0.497 RESID 84 (F): CB 38.580 38.580 39.600 -1.020 RESID 84 (F): H 7.700 7.700 8.117 -0.417 RESID 85 (I): N 117.810 117.810 121.189 -3.379 RESID 85 (I): HA 4.310 4.310 3.877 0.433 RESID 85 (I): CA 59.340 59.340 60.991 -1.651 RESID 85 (I): CB 35.260 35.260 36.874 -1.614 RESID 85 (I): H 8.340 8.340 8.277 0.063 RESID 86 (L): N 108.130 108.130 128.714 -20.584 RESID 86 (L): HA 4.980 4.980 4.940 0.040 RESID 86 (L): CA 53.200 53.200 50.838 2.362 RESID 86 (L): CB 45.300 45.300 45.045 0.255 RESID 86 (L): H 9.900 9.900 8.610 1.290 RESID 87 (P): HA 5.100 5.100 4.624 0.476 RESID 87 (P): C 175.340 175.340 175.855 -0.515 RESID 87 (P): CA 63.110 63.110 63.109 0.001 RESID 87 (P): CB 31.560 31.560 31.122 0.438 RESID 88 (I): N 126.000 126.000 127.113 -1.113 RESID 88 (I): HA 4.790 4.790 4.544 0.246 RESID 88 (I): C 176.100 176.100 175.050 1.050 RESID 88 (I): CA 60.560 60.560 60.398 0.162 RESID 88 (I): CB 42.000 42.000 39.463 2.537 RESID 88 (I): H 9.380 9.380 8.804 0.576 RESID 89 (E): N 123.900 123.900 128.012 -4.112 RESID 89 (E): HA 5.200 5.200 5.265 -0.065 RESID 89 (E): C 173.800 173.800 175.433 -1.633 RESID 89 (E): CA 53.970 53.970 54.227 -0.257 RESID 89 (E): CB 34.380 34.380 32.105 2.275 RESID 89 (E): H 9.320 9.320 8.632 0.688 RESID 90 (V): N 123.980 123.980 124.237 -0.257 RESID 90 (V): HA 4.160 4.160 3.831 0.329 RESID 90 (V): C 174.800 174.800 174.421 0.379 RESID 90 (V): CA 61.390 61.390 61.721 -0.331 RESID 90 (V): CB 32.490 32.490 32.867 -0.376 RESID 90 (V): H 8.630 8.630 8.077 0.553 RESID 91 (Y): N 124.230 124.230 126.252 -2.022 RESID 91 (Y): HA 4.660 4.660 4.928 -0.268 RESID 91 (Y): C 176.800 176.800 175.788 1.012 RESID 91 (Y): CA 56.700 56.700 57.337 -0.637 RESID 91 (Y): CB 40.240 40.240 39.482 0.758 RESID 91 (Y): H 8.640 8.640 8.922 -0.282 RESID 92 (F): N 121.200 121.200 122.074 -0.874 RESID 92 (F): HA 5.660 5.660 5.447 0.213 RESID 92 (F): CA 56.510 56.510 55.181 1.329 RESID 92 (F): CB 42.000 42.000 42.863 -0.863 RESID 92 (F): H 8.750 8.750 9.112 -0.362 RESID 93 (K): N 123.450 123.450 122.636 0.814 RESID 93 (K): HA 4.600 4.600 4.691 -0.091 RESID 93 (K): C 174.200 174.200 175.419 -1.219 RESID 93 (K): CA 55.180 55.180 55.503 -0.323 RESID 93 (K): CB 31.680 31.680 31.616 0.065 RESID 93 (K): H 8.560 8.560 9.082 -0.522 RESID 94 (N): N 118.800 118.800 123.671 -4.871 RESID 94 (N): HA 4.440 4.440 4.893 -0.453 RESID 94 (N): CA 51.210 51.210 53.079 -1.869 RESID 94 (N): CB 39.800 39.800 41.802 -2.002 RESID 94 (N): H 7.820 7.820 8.164 -0.344 RESID 95 (K): HA 4.330 4.330 4.542 -0.212 RESID 95 (K): C 175.800 175.800 175.970 -0.170 RESID 95 (K): CA 56.210 56.210 56.212 -0.002 RESID 95 (K): CB 33.010 33.010 32.666 0.344 RESID 96 (E): N 118.330 118.330 121.991 -3.661 RESID 96 (E): HA 4.510 4.510 4.441 0.069 RESID 96 (E): C 173.200 173.200 175.982 -2.782 RESID 96 (E): CA 54.100 54.100 54.854 -0.754 RESID 96 (E): CB 31.470 31.470 30.013 1.457 RESID 96 (E): H 7.120 7.120 8.070 -0.950 RESID 97 (E): N 115.630 115.630 120.220 -4.590 RESID 97 (E): HA 4.430 4.430 4.107 0.323 RESID 97 (E): CA 54.860 54.860 56.462 -1.602 RESID 97 (E): CB 29.270 29.270 28.544 0.726 RESID 97 (E): H 8.060 8.060 8.316 -0.256 RESID 98 (P): HA 5.000 5.000 4.247 0.753 RESID 98 (P): C 175.900 175.900 176.954 -1.054 RESID 98 (P): CA 62.160 62.160 64.044 -1.885 RESID 98 (P): CB 34.000 34.000 31.842 2.158 RESID 99 (R): N 122.800 122.800 120.859 1.941 RESID 99 (R): HA 4.630 4.630 4.432 0.198 RESID 99 (R): C 175.800 175.800 175.687 0.113 RESID 99 (R): CA 56.200 56.200 56.007 0.193 RESID 99 (R): CB 30.410 30.410 30.299 0.111 RESID 99 (R): H 8.602 8.602 8.695 -0.093 RESID 100 (K): N 113.220 113.220 116.090 -2.870 RESID 100 (K): HA 4.940 4.940 5.054 -0.114 RESID 100 (K): C 174.100 174.100 174.697 -0.597 RESID 100 (K): CA 53.391 53.391 53.924 -0.533 RESID 100 (K): CB 34.720 34.720 35.718 -0.997 RESID 100 (K): H 7.650 7.650 7.291 0.359 RESID 101 (V): N 116.230 116.230 117.356 -1.126 RESID 101 (V): HA 4.270 4.270 4.416 -0.146 RESID 101 (V): C 171.600 171.600 173.352 -1.752 RESID 101 (V): CA 60.260 60.260 59.196 1.064 RESID 101 (V): CB 35.180 35.180 35.516 -0.336 RESID 101 (V): H 8.120 8.120 8.146 -0.026 RESID 102 (R): N 124.980 124.980 124.151 0.829 RESID 102 (R): HA 5.160 5.160 4.872 0.288 RESID 102 (R): C 174.340 174.340 174.936 -0.596 RESID 102 (R): CA 53.750 53.750 54.826 -1.076 RESID 102 (R): CB 33.350 33.350 31.917 1.433 RESID 102 (R): H 7.930 7.930 8.064 -0.134 RESID 103 (F): N 124.590 124.590 126.838 -2.248 RESID 103 (F): HA 4.792 4.792 4.758 0.034 RESID 103 (F): C 174.280 174.280 174.881 -0.601 RESID 103 (F): CA 55.480 55.480 54.439 1.041 RESID 103 (F): CB 42.250 42.250 40.636 1.614 RESID 103 (F): H 9.390 9.390 9.098 0.292 RESID 104 (D): N 124.700 124.700 125.015 -0.315 RESID 104 (D): HA 4.799 4.799 4.588 0.211 RESID 104 (D): C 174.500 174.500 174.562 -0.062 RESID 104 (D): CA 54.390 54.390 53.829 0.561 RESID 104 (D): CB 40.230 40.230 40.387 -0.157 RESID 104 (D): H 9.010 9.010 8.999 0.011 RESID 105 (Y): N 129.840 129.840 124.873 4.967 RESID 105 (Y): HA 4.070 4.070 4.694 -0.624 RESID 105 (Y): C 173.100 173.100 173.229 -0.129 RESID 105 (Y): CA 58.680 58.680 56.862 1.818 RESID 105 (Y): CB 41.850 41.850 41.912 -0.062 RESID 105 (Y): H 8.140 8.140 8.105 0.035 RESID 106 (D): N 126.800 126.800 128.132 -1.332 RESID 106 (D): HA 4.220 4.220 4.424 -0.204 RESID 106 (D): C 172.900 172.900 174.770 -1.870 RESID 106 (D): CA 53.510 53.510 53.567 -0.057 RESID 106 (D): CB 39.500 39.500 41.248 -1.748 RESID 106 (D): H 7.730 7.730 8.576 -0.846 RESID 107 (L): N 132.150 132.150 128.569 3.581 RESID 107 (L): HA 2.840 2.840 3.443 -0.603 RESID 107 (L): C 172.100 172.100 174.925 -2.825 RESID 107 (L): CA 53.200 53.200 53.740 -0.540 RESID 107 (L): CB 39.240 39.240 40.428 -1.188 RESID 107 (L): H 7.770 7.770 7.635 0.135 RESID 108 (F): N 118.960 118.960 122.017 -3.057 RESID 108 (F): HA 4.690 4.690 4.842 -0.152 RESID 108 (F): C 174.300 174.300 173.823 0.477 RESID 108 (F): CA 54.690 54.690 55.861 -1.171 RESID 108 (F): CB 40.290 40.290 40.513 -0.223 RESID 108 (F): H 6.060 6.060 7.376 -1.316 RESID 109 (L): N 118.900 118.900 120.981 -2.081 RESID 109 (L): HA 4.400 4.400 4.633 -0.233 RESID 109 (L): CA 52.160 52.160 53.161 -1.001 RESID 109 (L): CB 43.080 43.080 45.423 -2.343 RESID 109 (L): H 8.388 8.388 8.205 0.183 RESID 111 (L): HA 4.440 4.440 4.538 -0.098 RESID 111 (L): C 177.300 177.300 177.275 0.025 RESID 111 (L): CA 54.220 54.220 54.799 -0.579 RESID 111 (L): CB 43.870 43.870 42.681 1.189 RESID 112 (E): N 120.660 120.660 123.919 -3.259 RESID 112 (E): HA 4.170 4.170 4.096 0.074 RESID 112 (E): CA 58.460 58.460 57.786 0.674 RESID 112 (E): CB 29.190 29.190 29.164 0.026 RESID 112 (E): H 8.780 8.780 8.802 -0.022 RESID 113 (G): C 173.900 173.900 173.600 0.300 RESID 113 (G): CA 44.950 44.950 44.914 0.036 RESID 114 (H): N 120.890 120.890 120.013 0.877 RESID 114 (H): HA 4.906 4.906 4.912 -0.006 RESID 114 (H): CA 54.770 54.770 53.617 1.153 RESID 114 (H): CB 30.590 30.590 32.970 -2.380 RESID 114 (H): H 7.934 7.934 8.032 -0.098 RESID 115 (P): HA 4.800 4.800 4.175 0.625 RESID 115 (P): CA 62.090 62.090 62.382 -0.292 RESID 115 (P): CB 30.680 30.680 31.141 -0.461 RESID 116 (P): HA 4.210 4.210 4.065 0.145 RESID 116 (P): C 176.600 176.600 176.360 0.240 RESID 116 (P): CB 32.300 32.300 32.579 -0.279 RESID 117 (V): N 127.480 127.480 119.735 7.745 RESID 117 (V): HA 3.790 3.790 4.346 -0.556 RESID 117 (V): CA 62.700 62.700 61.890 0.810 RESID 117 (V): CB 33.200 33.200 34.615 -1.415 RESID 117 (V): H 8.890 8.890 8.493 0.397 RESID 118 (N): HA 4.990 4.990 5.146 -0.156 RESID 118 (N): C 172.700 172.700 173.685 -0.985 RESID 118 (N): CA 53.360 53.360 53.003 0.357 RESID 118 (N): CB 39.200 39.200 40.020 -0.820 RESID 119 (H): N 124.930 124.930 125.830 -0.900 RESID 119 (H): HA 4.820 4.820 5.080 -0.260 RESID 119 (H): C 173.500 173.500 173.065 0.435 RESID 119 (H): CA 56.970 56.970 54.970 2.000 RESID 119 (H): CB 34.270 34.270 33.750 0.520 RESID 119 (H): H 8.790 8.790 8.581 0.209 RESID 120 (L): N 128.280 128.280 123.790 4.490 RESID 120 (L): HA 4.950 4.950 4.600 0.350 RESID 120 (L): C 174.030 174.030 175.287 -1.257 RESID 120 (L): CA 54.000 54.000 53.554 0.446 RESID 120 (L): CB 46.600 46.600 44.816 1.784 RESID 120 (L): H 7.460 7.460 8.420 -0.960 RESID 121 (R): N 128.060 128.060 121.849 6.211 RESID 121 (R): HA 4.640 4.640 4.443 0.197 RESID 121 (R): C 173.400 173.400 173.781 -0.381 RESID 121 (R): CA 54.360 54.360 55.100 -0.740 RESID 121 (R): CB 34.260 34.260 33.424 0.836 RESID 121 (R): H 9.860 9.860 8.390 1.470 RESID 122 (C): N 125.290 125.290 125.845 -0.555 RESID 122 (C): HA 5.020 5.020 5.129 -0.109 RESID 122 (C): C 174.600 174.600 174.137 0.463 RESID 122 (C): CA 58.290 58.290 57.634 0.656 RESID 122 (C): CB 28.030 28.030 28.903 -0.873 RESID 122 (C): H 8.835 8.835 8.754 0.081 RESID 123 (E): N 125.920 125.920 125.541 0.379 RESID 123 (E): HA 4.680 4.680 4.444 0.236 RESID 123 (E): C 174.500 174.500 174.780 -0.280 RESID 123 (E): CA 54.420 54.420 54.621 -0.201 RESID 123 (E): CB 32.583 32.583 32.154 0.429 RESID 123 (E): H 8.970 8.970 8.989 -0.019 RESID 124 (K): N 121.837 121.837 125.975 -4.138 RESID 124 (K): HA 4.960 4.960 4.903 0.057 RESID 124 (K): C 175.700 175.700 176.171 -0.471 RESID 124 (K): CA 55.357 55.357 55.261 0.096 RESID 124 (K): CB 34.189 34.189 33.541 0.648 RESID 124 (K): H 8.652 8.652 8.540 0.112 RESID 125 (L): N 127.000 127.000 129.658 -2.658 RESID 125 (L): HA 4.650 4.650 4.418 0.232 RESID 125 (L): C 175.110 175.110 175.520 -0.410 RESID 125 (L): CA 53.854 53.854 54.315 -0.461 RESID 125 (L): CB 44.267 44.267 42.615 1.652 RESID 125 (L): H 9.175 9.175 9.087 0.088 RESID 126 (T): N 117.779 117.779 120.519 -2.740 RESID 126 (T): HA 4.650 4.650 4.423 0.227 RESID 126 (T): C 173.200 173.200 173.439 -0.239 RESID 126 (T): CA 62.036 62.036 61.887 0.149 RESID 126 (T): CB 70.284 70.284 69.602 0.682 RESID 126 (T): H 8.331 8.331 8.364 -0.033 RESID 127 (F): N 126.576 126.576 126.892 -0.316 RESID 127 (F): HA 4.590 4.590 4.743 -0.153 RESID 127 (F): C 174.860 174.860 174.100 0.760 RESID 127 (F): CA 56.864 56.864 55.620 1.244 RESID 127 (F): CB 39.000 39.000 40.258 -1.258 RESID 127 (F): H 9.051 9.051 8.954 0.097 RESID 128 (N): N 123.040 123.040 121.831 1.209 RESID 128 (N): HA 4.620 4.620 4.655 -0.035 RESID 128 (N): CA 54.480 54.480 53.330 1.150 RESID 128 (N): CB 39.460 39.460 39.058 0.402 RESID 128 (N): H 8.880 8.880 8.793 0.087 RESID 129 (N): HA 4.760 4.760 4.608 0.152 RESID 129 (N): CA 52.900 52.900 53.107 -0.207 RESID 129 (N): CB 38.730 38.730 38.333 0.397 RESID 130 (P): HA 4.790 4.790 4.478 0.312 RESID 130 (P): C 177.470 177.470 176.478 0.992 RESID 130 (P): CA 62.574 62.574 62.487 0.087 RESID 130 (P): CB 32.310 32.310 32.418 -0.108 RESID 131 (T): N 113.400 113.400 112.070 1.330 RESID 131 (T): HA 4.300 4.300 4.171 0.129 RESID 131 (T): C 175.200 175.200 175.862 -0.662 RESID 131 (T): CA 62.200 62.200 62.632 -0.432 RESID 131 (T): CB 70.600 70.600 70.026 0.574 RESID 131 (T): H 8.950 8.950 8.104 0.846 RESID 132 (E): N 122.199 122.199 125.573 -3.374 RESID 132 (E): HA 4.010 4.010 3.961 0.049 RESID 132 (E): C 178.700 178.700 178.266 0.434 RESID 132 (E): CA 60.294 60.294 60.151 0.143 RESID 132 (E): CB 29.161 29.161 29.630 -0.469 RESID 132 (E): H 8.932 8.932 9.138 -0.206 RESID 133 (D): N 116.324 116.324 118.910 -2.586 RESID 133 (D): HA 4.330 4.330 4.389 -0.059 RESID 133 (D): C 177.800 177.800 178.248 -0.448 RESID 133 (D): CA 57.360 57.360 57.533 -0.173 RESID 133 (D): CB 41.823 41.823 40.262 1.561 RESID 133 (D): H 8.490 8.490 8.686 -0.196 RESID 134 (F): N 119.914 119.914 120.901 -0.987 RESID 134 (F): HA 4.610 4.610 4.154 0.456 RESID 134 (F): C 177.300 177.300 176.925 0.375 RESID 134 (F): CA 59.538 59.538 61.066 -1.528 RESID 134 (F): CB 39.200 39.200 39.362 -0.162 RESID 134 (F): H 7.787 7.787 7.989 -0.202 RESID 135 (R): N 119.794 119.794 120.452 -0.658 RESID 135 (R): HA 3.350 3.350 3.799 -0.449 RESID 135 (R): C 177.370 177.370 178.102 -0.732 RESID 135 (R): CA 60.376 60.376 60.046 0.330 RESID 135 (R): CB 30.396 30.396 30.035 0.361 RESID 135 (R): H 9.087 9.087 8.573 0.514 RESID 136 (R): N 114.554 114.554 118.986 -4.432 RESID 136 (R): HA 3.820 3.820 3.983 -0.163 RESID 136 (R): C 178.950 178.950 178.699 0.251 RESID 136 (R): CA 59.300 59.300 59.437 -0.137 RESID 136 (R): CB 30.217 30.217 29.953 0.264 RESID 136 (R): H 7.747 7.747 8.349 -0.602 RESID 137 (K): N 118.298 118.298 118.408 -0.110 RESID 137 (K): HA 3.900 3.900 4.026 -0.126 RESID 137 (K): C 177.980 177.980 178.796 -0.816 RESID 137 (K): CA 60.395 60.395 59.135 1.260 RESID 137 (K): CB 32.447 32.447 32.239 0.208 RESID 137 (K): H 7.154 7.154 7.409 -0.255 RESID 138 (L): N 117.159 117.159 118.852 -1.693 RESID 138 (L): HA 3.420 3.420 3.876 -0.456 RESID 138 (L): C 179.100 179.100 178.515 0.585 RESID 138 (L): CA 57.231 57.231 57.089 0.142 RESID 138 (L): CB 42.328 42.328 41.701 0.627 RESID 138 (L): H 7.709 7.709 7.830 -0.121 RESID 139 (L): N 115.158 115.158 116.314 -1.156 RESID 139 (L): HA 4.150 4.150 4.197 -0.047 RESID 139 (L): C 177.600 177.600 178.431 -0.831 RESID 139 (L): CA 55.529 55.529 56.373 -0.844 RESID 139 (L): CB 41.744 41.744 42.078 -0.334 RESID 139 (L): H 7.507 7.507 8.119 -0.612 RESID 140 (K): N 120.256 120.256 119.526 0.730 RESID 140 (K): HA 4.110 4.110 4.092 0.018 RESID 140 (K): C 175.800 175.800 177.072 -1.272 RESID 140 (K): CA 57.052 57.052 57.098 -0.046 RESID 140 (K): CB 32.646 32.646 32.891 -0.245 RESID 140 (K): H 7.304 7.304 7.523 -0.219 N HA C CA CB H RESID 5 (A): 3.965 0.402 ----- -0.840 1.278 0.087 RESID 6 (S): ----- -0.034 ----- 0.754 0.214 ----- RESID 7 (S): ----- -0.080 ----- -0.720 0.624 ----- RESID 8 (C): ----- 0.022 -0.386 0.901 1.014 ----- RESID 9 (A): -5.227 -0.394 0.551 1.208 0.367 -0.480 RESID 10 (V): -3.849 0.029 -1.084 0.365 1.576 -0.001 RESID 11 (Q): 1.567 0.208 0.092 -0.233 0.588 0.250 RESID 12 (V): 1.458 0.218 -0.705 0.376 1.488 0.184 RESID 13 (K): 0.507 -0.174 -0.428 0.133 0.488 -0.148 RESID 14 (L): -4.573 -0.450 -0.395 0.242 1.175 -0.313 RESID 15 (E): -2.132 -0.474 -1.308 1.133 -0.710 0.136 RESID 16 (L): -3.368 -0.041 -1.458 0.405 4.547 0.370 RESID 17 (G): -3.113 ----- -1.254 2.494 ----- -1.776 RESID 18 (H): -5.279 0.533 -0.234 0.071 1.720 -0.607 RESID 19 (R): -2.983 -0.280 1.072 -0.598 0.415 0.206 RESID 20 (A): -4.443 0.211 0.247 0.577 1.550 -0.830 RESID 21 (Q): -2.157 0.016 ----- 0.305 0.517 0.148 RESID 22 (V): ----- -0.836 0.834 3.088 -2.571 ----- RESID 23 (R): 3.735 -0.524 ----- 1.301 0.899 -0.040 RESID 24 (K): ----- -0.127 0.043 0.926 -0.863 ----- RESID 25 (K): -3.718 0.124 ----- -0.168 1.647 0.033 RESID 26 (P): ----- 0.390 0.517 -0.587 0.189 ----- RESID 27 (T): -3.752 0.312 0.208 -0.507 1.546 -0.162 RESID 28 (V): 1.728 0.028 0.931 0.452 -0.014 0.521 RESID 29 (E): -2.572 -0.261 0.588 1.901 -1.304 -0.212 RESID 30 (G): -1.469 ----- 1.153 -0.554 ----- 0.313 RESID 31 (F): 0.778 -0.155 0.058 1.113 -4.891 0.154 RESID 32 (T): -3.133 -0.065 0.896 -0.158 0.710 -1.062 RESID 33 (H): 1.307 0.075 0.161 0.894 1.943 0.798 RESID 34 (D): -2.206 -0.179 0.161 -0.417 -0.919 -0.196 RESID 35 (W): -2.275 0.027 1.401 0.506 1.771 0.280 RESID 36 (M): -2.243 -0.137 -1.017 0.975 -0.839 0.081 RESID 37 (V): 3.944 0.162 -2.210 -1.154 1.880 0.095 RESID 38 (F): 1.750 0.020 -0.573 0.691 0.472 -0.557 RESID 39 (V): -1.042 -0.913 -0.211 1.708 0.434 -0.246 RESID 40 (R): -0.208 0.387 -1.338 0.106 -0.560 1.237 RESID 41 (G): -0.080 ----- ----- 1.080 ----- 0.883 RESID 42 (P): ----- 0.135 1.278 -1.012 0.783 ----- RESID 43 (E): -0.971 -0.179 0.559 -0.033 0.839 0.099 RESID 44 (H): 0.216 0.234 0.949 0.101 -1.014 -0.001 RESID 45 (S): -1.165 0.236 -0.280 -1.382 0.667 0.416 RESID 46 (N): 0.836 0.587 0.502 -1.355 -0.228 0.693 RESID 47 (I): -3.228 -0.038 -0.749 1.128 -0.850 -0.140 RESID 48 (Q): 2.854 0.035 -1.410 -0.300 -0.507 0.368 RESID 49 (H): -2.898 0.187 -0.404 -0.700 1.176 -0.432 RESID 50 (F): -3.945 0.403 -0.899 -0.454 1.240 -0.185 RESID 51 (V): 6.560 -0.368 -1.052 0.186 0.541 -0.325 RESID 52 (E): 1.475 -0.508 -0.386 1.010 -0.212 0.135 RESID 53 (K): -7.786 -0.121 -2.853 -0.050 -2.552 -0.247 RESID 54 (V): 2.191 -0.014 -0.266 0.722 -1.431 0.017 RESID 55 (V): 5.109 -0.301 0.508 1.188 -1.318 0.618 RESID 56 (F): -2.018 -0.134 -1.144 0.507 1.012 0.588 RESID 57 (H): -1.161 0.002 -0.417 -1.426 2.223 0.370 RESID 58 (L): -1.905 -0.164 -2.624 0.750 -1.499 0.431 RESID 59 (H): -0.138 ----- -1.617 3.062 -0.013 -2.699 RESID 60 (E): -3.347 -0.141 -2.046 0.134 -0.299 -0.661 RESID 61 (S): 2.966 -0.096 ----- -0.446 -0.476 0.747 RESID 62 (F): 0.901 -0.158 ----- 1.443 -0.498 0.439 RESID 63 (P): ----- -0.034 0.175 -0.859 -0.241 ----- RESID 64 (R): -4.136 -0.039 ----- -0.279 0.256 0.284 RESID 65 (P): ----- -0.412 -1.112 1.436 -0.413 ----- RESID 66 (K): -1.375 0.223 -0.441 -0.364 -0.905 -0.408 RESID 67 (R): -1.527 0.079 -0.737 0.055 0.797 0.284 RESID 68 (V): 3.583 -0.253 0.650 0.392 1.471 0.781 RESID 69 (C): -0.867 0.243 ----- 0.155 1.424 0.176 RESID 70 (K): 1.422 -0.007 -2.205 -0.365 0.011 0.486 RESID 71 (D): -3.852 0.280 ----- -1.417 1.954 -0.359 RESID 72 (P): ----- -0.919 ----- -2.021 -0.602 ----- RESID 73 (P): ----- 0.226 -1.550 -2.159 2.694 ----- RESID 74 (Y): 0.703 0.469 -2.766 -3.661 -1.956 0.779 RESID 75 (K): 1.685 0.083 -0.809 0.309 -1.413 -0.327 RESID 76 (V): -2.071 -0.393 -0.383 1.190 0.047 -0.447 RESID 77 (E): -0.140 -0.153 -0.409 0.088 0.050 -0.389 RESID 78 (E): 3.141 -0.063 1.286 0.286 3.313 -0.209 RESID 79 (S): -3.483 -0.050 -1.687 0.737 -0.157 -0.693 RESID 80 (G): -2.355 ----- 0.425 0.936 ----- -0.058 RESID 81 (Y): -0.317 0.445 -0.023 -1.104 0.955 0.858 RESID 82 (A): 0.530 0.018 ----- -0.661 1.708 0.085 RESID 83 (G): -1.358 ----- -1.274 -0.108 ----- -0.094 RESID 84 (F): -3.081 0.177 -0.685 0.497 -1.020 -0.417 RESID 85 (I): -3.379 0.433 ----- -1.651 -1.614 0.063 RESID 86 (L): -20.584 0.040 ----- 2.362 0.255 1.290 RESID 87 (P): ----- 0.476 -0.515 0.001 0.438 ----- RESID 88 (I): -1.113 0.246 1.050 0.162 2.537 0.576 RESID 89 (E): -4.112 -0.065 -1.633 -0.257 2.275 0.688 RESID 90 (V): -0.257 0.329 0.379 -0.331 -0.376 0.553 RESID 91 (Y): -2.022 -0.268 1.012 -0.637 0.758 -0.282 RESID 92 (F): -0.874 0.213 ----- 1.329 -0.863 -0.362 RESID 93 (K): 0.814 -0.091 -1.219 -0.323 0.065 -0.522 RESID 94 (N): -4.871 -0.453 ----- -1.869 -2.002 -0.344 RESID 95 (K): ----- -0.212 -0.170 -0.002 0.344 ----- RESID 96 (E): -3.661 0.069 -2.782 -0.754 1.457 -0.950 RESID 97 (E): -4.590 0.323 ----- -1.602 0.726 -0.256 RESID 98 (P): ----- 0.753 -1.054 -1.885 2.158 ----- RESID 99 (R): 1.941 0.198 0.113 0.193 0.111 -0.093 RESID 100 (K): -2.870 -0.114 -0.597 -0.533 -0.997 0.359 RESID 101 (V): -1.126 -0.146 -1.752 1.064 -0.336 -0.026 RESID 102 (R): 0.829 0.288 -0.596 -1.076 1.433 -0.134 RESID 103 (F): -2.248 0.034 -0.601 1.041 1.614 0.292 RESID 104 (D): -0.315 0.211 -0.062 0.561 -0.157 0.011 RESID 105 (Y): 4.967 -0.624 -0.129 1.818 -0.062 0.035 RESID 106 (D): -1.332 -0.204 -1.870 -0.057 -1.748 -0.846 RESID 107 (L): 3.581 -0.603 -2.825 -0.540 -1.188 0.135 RESID 108 (F): -3.057 -0.152 0.477 -1.171 -0.223 -1.316 RESID 109 (L): -2.081 -0.233 ----- -1.001 -2.343 0.183 RESID 111 (L): ----- -0.098 0.025 -0.579 1.189 ----- RESID 112 (E): -3.259 0.074 ----- 0.674 0.026 -0.022 RESID 113 (G): ----- ----- 0.300 0.036 ----- ----- RESID 114 (H): 0.877 -0.006 ----- 1.153 -2.380 -0.098 RESID 115 (P): ----- 0.625 ----- -0.292 -0.461 ----- RESID 116 (P): ----- 0.145 0.240 ----- -0.279 ----- RESID 117 (V): 7.745 -0.556 ----- 0.810 -1.415 0.397 RESID 118 (N): ----- -0.156 -0.985 0.357 -0.820 ----- RESID 119 (H): -0.900 -0.260 0.435 2.000 0.520 0.209 RESID 120 (L): 4.490 0.350 -1.257 0.446 1.784 -0.960 RESID 121 (R): 6.211 0.197 -0.381 -0.740 0.836 1.470 RESID 122 (C): -0.555 -0.109 0.463 0.656 -0.873 0.081 RESID 123 (E): 0.379 0.236 -0.280 -0.201 0.429 -0.019 RESID 124 (K): -4.138 0.057 -0.471 0.096 0.648 0.112 RESID 125 (L): -2.658 0.232 -0.410 -0.461 1.652 0.088 RESID 126 (T): -2.740 0.227 -0.239 0.149 0.682 -0.033 RESID 127 (F): -0.316 -0.153 0.760 1.244 -1.258 0.097 RESID 128 (N): 1.209 -0.035 ----- 1.150 0.402 0.087 RESID 129 (N): ----- 0.152 ----- -0.207 0.397 ----- RESID 130 (P): ----- 0.312 0.992 0.087 -0.108 ----- RESID 131 (T): 1.330 0.129 -0.662 -0.432 0.574 0.846 RESID 132 (E): -3.374 0.049 0.434 0.143 -0.469 -0.206 RESID 133 (D): -2.586 -0.059 -0.448 -0.173 1.561 -0.196 RESID 134 (F): -0.987 0.456 0.375 -1.528 -0.162 -0.202 RESID 135 (R): -0.658 -0.449 -0.732 0.330 0.361 0.514 RESID 136 (R): -4.432 -0.163 0.251 -0.137 0.264 -0.602 RESID 137 (K): -0.110 -0.126 -0.816 1.260 0.208 -0.255 RESID 138 (L): -1.693 -0.456 0.585 0.142 0.627 -0.121 RESID 139 (L): -1.156 -0.047 -0.831 -0.844 -0.334 -0.612 RESID 140 (K): 0.730 0.018 -1.272 -0.046 -0.245 -0.219 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 114 Average Difference: 0.974 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 140 Average Difference: 0.025 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 110 Average Difference: 0.407 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 135 Average Difference: -0.101 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 130 Average Difference: -0.220 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 114 Average Difference: 0.008 +/- 0.572 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (M): C 175.800 175.800 175.306 0.494 RESID 4 (M): CA 55.350 55.350 55.503 -0.153 RESID 4 (M): CB 32.880 32.880 31.067 1.813 RESID 5 (A): N 125.230 125.230 123.740 1.490 RESID 5 (A): HA 4.350 4.350 4.416 -0.066 RESID 5 (A): CA 52.430 52.430 51.658 0.772 RESID 5 (A): CB 19.370 19.370 18.437 0.933 RESID 5 (A): H 8.320 8.320 8.281 0.039 RESID 6 (S): HA 4.490 4.490 4.448 0.042 RESID 6 (S): CA 58.200 58.200 57.976 0.224 RESID 6 (S): CB 63.700 63.700 63.707 -0.007 RESID 7 (S): HA 4.530 4.530 4.826 -0.296 RESID 7 (S): CA 58.200 58.200 58.328 -0.128 RESID 7 (S): CB 63.700 63.700 63.129 0.571 RESID 8 (C): HA 4.610 4.610 4.820 -0.210 RESID 8 (C): C 173.500 173.500 173.089 0.411 RESID 8 (C): CA 58.340 58.340 56.687 1.653 RESID 8 (C): CB 28.490 28.490 30.017 -1.527 RESID 9 (A): N 124.700 124.700 128.059 -3.359 RESID 9 (A): HA 4.790 4.790 5.164 -0.374 RESID 9 (A): C 177.400 177.400 176.388 1.012 RESID 9 (A): CA 52.070 52.070 50.519 1.551 RESID 9 (A): CB 20.629 20.629 21.181 -0.552 RESID 9 (A): H 7.960 7.960 8.270 -0.310 RESID 10 (V): N 120.124 120.124 122.031 -1.907 RESID 10 (V): HA 4.290 4.290 4.306 -0.016 RESID 10 (V): C 173.900 173.900 174.963 -1.063 RESID 10 (V): CA 61.550 61.550 61.037 0.513 RESID 10 (V): CB 34.900 34.900 33.627 1.273 RESID 10 (V): H 8.424 8.424 8.497 -0.073 RESID 11 (Q): N 125.818 125.818 123.697 2.121 RESID 11 (Q): HA 5.560 5.560 5.347 0.213 RESID 11 (Q): C 175.400 175.400 175.379 0.021 RESID 11 (Q): CA 54.123 54.123 54.260 -0.136 RESID 11 (Q): CB 32.029 32.029 31.014 1.015 RESID 11 (Q): H 8.636 8.636 8.379 0.257 RESID 12 (V): N 119.106 119.106 117.668 1.438 RESID 12 (V): HA 4.630 4.630 4.392 0.238 RESID 12 (V): C 173.800 173.800 174.529 -0.729 RESID 12 (V): CA 59.800 59.800 59.495 0.305 RESID 12 (V): CB 35.711 35.711 33.893 1.818 RESID 12 (V): H 8.827 8.827 8.673 0.154 RESID 13 (K): N 121.700 121.700 120.796 0.904 RESID 13 (K): HA 5.200 5.200 5.293 -0.093 RESID 13 (K): C 175.030 175.030 175.304 -0.274 RESID 13 (K): CA 55.430 55.430 55.223 0.207 RESID 13 (K): CB 35.920 35.920 35.858 0.062 RESID 13 (K): H 8.234 8.234 8.419 -0.185 RESID 14 (L): N 119.100 119.100 122.682 -3.582 RESID 14 (L): HA 4.950 4.950 5.114 -0.164 RESID 14 (L): C 175.110 175.110 175.227 -0.117 RESID 14 (L): CA 53.357 53.357 53.505 -0.149 RESID 14 (L): CB 46.921 46.921 45.991 0.930 RESID 14 (L): H 8.840 8.840 8.601 0.239 RESID 15 (E): N 120.978 120.978 123.433 -2.455 RESID 15 (E): HA 4.990 4.990 5.552 -0.562 RESID 15 (E): C 173.800 173.800 174.833 -1.033 RESID 15 (E): CA 55.428 55.428 53.815 1.613 RESID 15 (E): CB 31.826 31.826 32.847 -1.021 RESID 15 (E): H 9.181 9.181 9.189 -0.008 RESID 16 (L): N 124.438 124.438 127.382 -2.944 RESID 16 (L): HA 5.110 5.110 5.178 -0.068 RESID 16 (L): C 174.700 174.700 176.126 -1.426 RESID 16 (L): CA 53.076 53.076 52.741 0.335 RESID 16 (L): CB 44.892 44.892 40.636 4.256 RESID 16 (L): H 8.891 8.891 8.678 0.213 RESID 17 (G): N 108.067 108.067 111.338 -3.271 RESID 17 (G): C 170.350 170.350 171.587 -1.237 RESID 17 (G): CA 46.984 46.984 44.316 2.668 RESID 17 (G): H 7.227 7.227 8.668 -1.441 RESID 18 (H): N 111.200 111.200 116.660 -5.460 RESID 18 (H): HA 5.620 5.620 5.129 0.491 RESID 18 (H): C 172.400 172.400 172.648 -0.248 RESID 18 (H): CA 54.940 54.940 54.783 0.157 RESID 18 (H): CB 34.160 34.160 32.829 1.331 RESID 18 (H): H 8.150 8.150 8.451 -0.301 RESID 19 (R): N 117.800 117.800 121.177 -3.377 RESID 19 (R): HA 5.100 5.100 5.427 -0.327 RESID 19 (R): C 175.800 175.800 174.778 1.022 RESID 19 (R): CA 53.500 53.500 54.247 -0.747 RESID 19 (R): CB 34.650 34.650 32.823 1.827 RESID 19 (R): H 9.010 9.010 8.560 0.450 RESID 20 (A): N 120.390 120.390 127.954 -7.564 RESID 20 (A): HA 5.540 5.540 5.390 0.150 RESID 20 (A): C 175.800 175.800 176.064 -0.264 RESID 20 (A): CA 51.590 51.590 50.295 1.295 RESID 20 (A): CB 23.750 23.750 21.345 2.405 RESID 20 (A): H 8.070 8.070 8.808 -0.738 RESID 21 (Q): N 121.790 121.790 123.828 -2.038 RESID 21 (Q): HA 5.230 5.230 4.841 0.389 RESID 21 (Q): CA 54.330 54.330 53.672 0.658 RESID 21 (Q): CB 32.900 32.900 32.105 0.795 RESID 21 (Q): H 9.240 9.240 9.134 0.106 RESID 22 (V): HA 3.630 3.630 4.402 -0.772 RESID 22 (V): C 176.500 176.500 175.267 1.233 RESID 22 (V): CA 63.030 63.030 60.109 2.921 RESID 22 (V): CB 31.600 31.600 34.289 -2.689 RESID 23 (R): N 127.840 127.840 125.736 2.104 RESID 23 (R): HA 4.130 4.130 4.593 -0.463 RESID 23 (R): CA 56.200 56.200 55.052 1.148 RESID 23 (R): CB 32.150 32.150 30.962 1.188 RESID 23 (R): H 8.720 8.720 8.854 -0.134 RESID 24 (K): HA 4.040 4.040 4.113 -0.073 RESID 24 (K): C 176.960 176.960 176.095 0.865 RESID 24 (K): CA 58.800 58.800 58.218 0.582 RESID 24 (K): CB 32.060 32.060 32.663 -0.603 RESID 25 (K): N 115.870 115.870 118.799 -2.929 RESID 25 (K): HA 4.830 4.830 4.649 0.181 RESID 25 (K): CA 52.960 52.960 53.231 -0.271 RESID 25 (K): CB 35.080 35.080 33.514 1.566 RESID 25 (K): H 7.720 7.720 7.807 -0.087 RESID 26 (P): HA 4.830 4.830 4.584 0.246 RESID 26 (P): C 177.400 177.400 176.935 0.465 RESID 26 (P): CA 62.650 62.650 63.111 -0.461 RESID 26 (P): CB 32.390 32.390 32.248 0.142 RESID 27 (T): N 111.270 111.270 114.701 -3.431 RESID 27 (T): HA 4.530 4.530 4.282 0.248 RESID 27 (T): C 177.300 177.300 176.952 0.348 RESID 27 (T): CA 61.300 61.300 61.046 0.254 RESID 27 (T): CB 71.460 71.460 70.018 1.442 RESID 27 (T): H 8.380 8.380 8.199 0.181 RESID 28 (V): N 121.170 121.170 121.154 0.016 RESID 28 (V): HA 3.883 3.883 3.879 0.004 RESID 28 (V): C 177.030 177.030 176.195 0.835 RESID 28 (V): CA 65.200 65.200 65.110 0.090 RESID 28 (V): CB 31.400 31.400 31.640 -0.240 RESID 28 (V): H 8.910 8.910 8.478 0.432 RESID 29 (E): N 116.800 116.800 117.908 -1.108 RESID 29 (E): HA 3.920 3.920 4.066 -0.146 RESID 29 (E): C 176.200 176.200 176.636 -0.436 RESID 29 (E): CA 57.250 57.250 55.500 1.750 RESID 29 (E): CB 28.170 28.170 28.456 -0.286 RESID 29 (E): H 7.990 7.990 8.180 -0.190 RESID 30 (G): N 105.500 105.500 107.978 -2.478 RESID 30 (G): C 174.900 174.900 174.193 0.707 RESID 30 (G): CA 44.460 44.460 45.486 -1.026 RESID 30 (G): H 7.950 7.950 7.654 0.296 RESID 31 (F): N 119.300 119.300 118.901 0.399 RESID 31 (F): HA 4.760 4.760 4.868 -0.108 RESID 31 (F): C 176.400 176.400 176.249 0.151 RESID 31 (F): CA 55.900 55.900 54.761 1.139 RESID 31 (F): CB 35.500 35.500 39.611 -4.111 RESID 31 (F): H 7.520 7.520 7.448 0.072 RESID 32 (T): N 112.300 112.300 116.404 -4.104 RESID 32 (T): HA 4.330 4.330 4.371 -0.041 RESID 32 (T): C 175.200 175.200 174.109 1.091 RESID 32 (T): CA 62.780 62.780 63.153 -0.373 RESID 32 (T): CB 70.350 70.350 69.472 0.878 RESID 32 (T): H 7.770 7.770 8.966 -1.196 RESID 33 (H): N 121.900 121.900 120.403 1.497 RESID 33 (H): HA 5.500 5.500 5.460 0.040 RESID 33 (H): C 173.880 173.880 173.565 0.315 RESID 33 (H): CA 56.780 56.780 55.775 1.006 RESID 33 (H): CB 35.640 35.640 33.689 1.951 RESID 33 (H): H 9.110 9.110 8.703 0.407 RESID 34 (D): N 120.300 120.300 122.400 -2.100 RESID 34 (D): HA 5.400 5.400 5.562 -0.162 RESID 34 (D): C 175.100 175.100 175.066 0.034 RESID 34 (D): CA 53.310 53.310 53.470 -0.160 RESID 34 (D): CB 43.000 43.000 43.324 -0.324 RESID 34 (D): H 8.810 8.810 8.845 -0.035 RESID 35 (W): N 119.800 119.800 121.413 -1.613 RESID 35 (W): HA 5.730 5.730 5.807 -0.077 RESID 35 (W): C 174.900 174.900 173.753 1.147 RESID 35 (W): CA 54.900 54.900 54.308 0.592 RESID 35 (W): CB 34.670 34.670 32.936 1.734 RESID 35 (W): H 9.250 9.250 8.853 0.397 RESID 36 (M): N 120.980 120.980 124.822 -3.842 RESID 36 (M): HA 5.750 5.750 5.867 -0.117 RESID 36 (M): C 173.700 173.700 174.891 -1.191 RESID 36 (M): CA 54.830 54.830 53.722 1.108 RESID 36 (M): CB 35.220 35.220 35.669 -0.449 RESID 36 (M): H 9.080 9.080 8.974 0.106 RESID 37 (V): N 126.220 126.220 122.263 3.957 RESID 37 (V): HA 5.310 5.310 5.162 0.148 RESID 37 (V): C 172.300 172.300 174.564 -2.264 RESID 37 (V): CA 58.540 58.540 59.700 -1.160 RESID 37 (V): CB 35.070 35.070 33.196 1.874 RESID 37 (V): H 9.080 9.080 9.002 0.078 RESID 38 (F): N 120.640 120.640 118.393 2.247 RESID 38 (F): HA 5.970 5.970 6.047 -0.077 RESID 38 (F): C 172.960 172.960 173.557 -0.597 RESID 38 (F): CA 56.130 56.130 55.568 0.562 RESID 38 (F): CB 43.000 43.000 42.516 0.484 RESID 38 (F): H 8.320 8.320 8.714 -0.394 RESID 39 (V): N 116.500 116.500 118.517 -2.017 RESID 39 (V): HA 5.010 5.010 5.924 -0.914 RESID 39 (V): C 174.700 174.700 174.657 0.043 RESID 39 (V): CA 61.640 61.640 59.806 1.833 RESID 39 (V): CB 35.400 35.400 35.044 0.356 RESID 39 (V): H 8.580 8.580 9.208 -0.628 RESID 40 (R): N 124.100 124.100 122.929 1.171 RESID 40 (R): HA 5.080 5.080 5.095 -0.015 RESID 40 (R): C 173.800 173.800 174.976 -1.176 RESID 40 (R): CA 54.300 54.300 54.647 -0.346 RESID 40 (R): CB 33.580 33.580 32.242 1.338 RESID 40 (R): H 9.880 9.880 8.625 1.255 RESID 41 (G): N 107.640 107.640 106.903 0.737 RESID 41 (G): CA 43.970 43.970 43.122 0.848 RESID 41 (G): H 8.910 8.910 7.994 0.916 RESID 42 (P): HA 4.490 4.490 4.330 0.160 RESID 42 (P): C 177.300 177.300 176.267 1.033 RESID 42 (P): CA 62.440 62.440 63.624 -1.184 RESID 42 (P): CB 32.110 32.110 31.440 0.670 RESID 43 (E): N 121.050 121.050 120.646 0.404 RESID 43 (E): HA 3.790 3.790 4.015 -0.225 RESID 43 (E): C 176.110 176.110 175.620 0.490 RESID 43 (E): CA 57.850 57.850 57.854 -0.004 RESID 43 (E): CB 27.850 27.850 26.978 0.872 RESID 43 (E): H 9.060 9.060 9.005 0.055 RESID 44 (H): N 114.100 114.100 113.211 0.889 RESID 44 (H): HA 4.351 4.351 4.163 0.188 RESID 44 (H): C 175.170 175.170 174.295 0.875 RESID 44 (H): CA 57.650 57.650 57.637 0.013 RESID 44 (H): CB 28.370 28.370 29.266 -0.896 RESID 44 (H): H 8.420 8.420 8.092 0.328 RESID 45 (S): N 115.540 115.540 117.222 -1.682 RESID 45 (S): HA 4.560 4.560 4.340 0.220 RESID 45 (S): C 173.700 173.700 174.139 -0.439 RESID 45 (S): CA 58.710 58.710 59.789 -1.079 RESID 45 (S): CB 64.500 64.500 63.813 0.687 RESID 45 (S): H 7.870 7.870 7.582 0.288 RESID 46 (N): N 123.900 123.900 122.609 1.291 RESID 46 (N): HA 5.120 5.120 4.479 0.641 RESID 46 (N): C 176.300 176.300 175.910 0.390 RESID 46 (N): CA 52.690 52.690 54.231 -1.541 RESID 46 (N): CB 38.730 38.730 38.919 -0.189 RESID 46 (N): H 9.480 9.480 8.591 0.889 RESID 47 (I): N 115.240 115.240 117.928 -2.688 RESID 47 (I): HA 3.940 3.940 4.010 -0.070 RESID 47 (I): C 176.000 176.000 176.788 -0.788 RESID 47 (I): CA 63.200 63.200 61.793 1.407 RESID 47 (I): CB 36.700 36.700 37.702 -1.002 RESID 47 (I): H 8.170 8.170 8.400 -0.230 RESID 48 (Q): N 123.200 123.200 120.623 2.577 RESID 48 (Q): HA 4.280 4.280 4.239 0.041 RESID 48 (Q): C 175.670 175.670 177.232 -1.562 RESID 48 (Q): CA 57.900 57.900 58.408 -0.508 RESID 48 (Q): CB 26.990 26.990 27.678 -0.688 RESID 48 (Q): H 8.850 8.850 8.439 0.411 RESID 49 (H): N 115.400 115.400 117.450 -2.050 RESID 49 (H): HA 4.570 4.570 4.359 0.211 RESID 49 (H): C 176.380 176.380 176.841 -0.461 RESID 49 (H): CA 58.750 58.750 59.045 -0.295 RESID 49 (H): CB 31.620 31.620 30.095 1.526 RESID 49 (H): H 7.400 7.400 7.908 -0.508 RESID 50 (F): N 109.800 109.800 112.060 -2.260 RESID 50 (F): HA 5.230 5.230 4.842 0.388 RESID 50 (F): C 173.800 173.800 174.661 -0.861 RESID 50 (F): CA 56.660 56.660 57.144 -0.484 RESID 50 (F): CB 41.000 41.000 40.149 0.851 RESID 50 (F): H 7.570 7.570 7.492 0.078 RESID 51 (V): N 127.810 127.810 121.532 6.278 RESID 51 (V): HA 4.370 4.370 4.611 -0.241 RESID 51 (V): C 174.500 174.500 175.450 -0.950 RESID 51 (V): CA 63.000 63.000 62.976 0.024 RESID 51 (V): CB 33.280 33.280 32.576 0.704 RESID 51 (V): H 7.810 7.810 8.122 -0.312 RESID 52 (E): N 130.700 130.700 129.343 1.357 RESID 52 (E): HA 3.980 3.980 4.459 -0.479 RESID 52 (E): C 175.400 175.400 175.474 -0.074 RESID 52 (E): CA 58.000 58.000 57.385 0.615 RESID 52 (E): CB 31.580 31.580 31.669 -0.089 RESID 52 (E): H 9.380 9.380 9.109 0.271 RESID 53 (K): N 109.200 109.200 117.829 -8.629 RESID 53 (K): HA 4.800 4.800 4.740 0.060 RESID 53 (K): C 172.300 172.300 174.251 -1.951 RESID 53 (K): CA 54.840 54.840 54.803 0.037 RESID 53 (K): CB 34.250 34.250 35.750 -1.500 RESID 53 (K): H 7.190 7.190 7.497 -0.307 RESID 54 (V): N 120.380 120.380 121.603 -1.223 RESID 54 (V): HA 4.770 4.770 4.794 -0.024 RESID 54 (V): C 173.600 173.600 173.818 -0.218 RESID 54 (V): CA 61.040 61.040 60.263 0.777 RESID 54 (V): CB 34.700 34.700 35.728 -1.028 RESID 54 (V): H 8.450 8.450 8.537 -0.087 RESID 55 (V): N 126.920 126.920 121.573 5.347 RESID 55 (V): HA 4.700 4.700 5.163 -0.463 RESID 55 (V): C 173.800 173.800 173.409 0.391 RESID 55 (V): CA 60.870 60.870 59.514 1.357 RESID 55 (V): CB 34.100 34.100 35.766 -1.666 RESID 55 (V): H 9.260 9.260 8.608 0.652 RESID 56 (F): N 126.130 126.130 127.488 -1.358 RESID 56 (F): HA 4.722 4.722 4.868 -0.146 RESID 56 (F): C 174.000 174.000 174.956 -0.956 RESID 56 (F): CA 56.580 56.580 56.078 0.502 RESID 56 (F): CB 40.890 40.890 40.341 0.549 RESID 56 (F): H 9.290 9.290 8.789 0.501 RESID 57 (H): N 124.180 124.180 125.419 -1.239 RESID 57 (H): HA 4.800 4.800 4.807 -0.007 RESID 57 (H): C 174.700 174.700 175.006 -0.306 RESID 57 (H): CA 55.320 55.320 56.928 -1.608 RESID 57 (H): CB 30.100 30.100 28.026 2.074 RESID 57 (H): H 8.690 8.690 8.317 0.373 RESID 58 (L): N 122.050 122.050 124.427 -2.377 RESID 58 (L): HA 4.310 4.310 4.483 -0.173 RESID 58 (L): C 174.400 174.400 176.928 -2.528 RESID 58 (L): CA 55.410 55.410 54.457 0.953 RESID 58 (L): CB 41.160 41.160 42.670 -1.510 RESID 58 (L): H 9.050 9.050 8.684 0.366 RESID 59 (H): N 118.510 118.510 118.171 0.339 RESID 59 (H): C 175.300 175.300 176.497 -1.197 RESID 59 (H): CA 59.110 59.110 55.897 3.213 RESID 59 (H): CB 30.930 30.930 30.938 -0.008 RESID 59 (H): H 5.160 5.160 7.828 -2.668 RESID 60 (E): N 122.190 122.190 126.180 -3.990 RESID 60 (E): HA 3.960 3.960 3.995 -0.035 RESID 60 (E): C 175.130 175.130 176.944 -1.814 RESID 60 (E): CA 59.010 59.010 59.255 -0.245 RESID 60 (E): CB 28.820 28.820 28.457 0.363 RESID 60 (E): H 7.960 7.960 8.444 -0.484 RESID 61 (S): N 116.940 116.940 112.714 4.226 RESID 61 (S): HA 4.200 4.200 4.390 -0.190 RESID 61 (S): CA 60.010 60.010 59.145 0.865 RESID 61 (S): CB 63.140 63.140 63.828 -0.688 RESID 61 (S): H 8.540 8.540 7.979 0.561 RESID 62 (F): N 123.700 123.700 122.787 0.913 RESID 62 (F): HA 4.590 4.590 4.714 -0.124 RESID 62 (F): CA 57.400 57.400 55.986 1.414 RESID 62 (F): CB 38.400 38.400 39.207 -0.807 RESID 62 (F): H 8.640 8.640 8.184 0.456 RESID 63 (P): HA 4.410 4.410 4.443 -0.033 RESID 63 (P): C 176.400 176.400 176.448 -0.048 RESID 63 (P): CA 62.600 62.600 63.510 -0.910 RESID 63 (P): CB 31.860 31.860 32.110 -0.250 RESID 64 (R): N 116.840 116.840 122.073 -5.233 RESID 64 (R): HA 4.100 4.100 4.173 -0.073 RESID 64 (R): CA 55.610 55.610 55.963 -0.353 RESID 64 (R): CB 28.830 28.830 28.186 0.644 RESID 64 (R): H 8.890 8.890 8.601 0.289 RESID 65 (P): HA 3.990 3.990 4.368 -0.378 RESID 65 (P): C 175.800 175.800 176.846 -1.046 RESID 65 (P): CA 65.810 65.810 64.004 1.806 RESID 65 (P): CB 31.880 31.880 32.203 -0.323 RESID 66 (K): N 119.035 119.035 119.396 -0.361 RESID 66 (K): HA 4.610 4.610 4.584 0.026 RESID 66 (K): C 175.400 175.400 175.765 -0.365 RESID 66 (K): CA 55.453 55.453 55.250 0.203 RESID 66 (K): CB 31.730 31.730 32.405 -0.675 RESID 66 (K): H 7.630 7.630 7.909 -0.279 RESID 67 (R): N 127.394 127.394 128.540 -1.146 RESID 67 (R): HA 4.740 4.740 4.634 0.106 RESID 67 (R): C 174.500 174.500 175.190 -0.690 RESID 67 (R): CA 52.800 52.800 52.748 0.052 RESID 67 (R): CB 29.714 29.714 29.157 0.557 RESID 67 (R): H 8.855 8.855 8.611 0.244 RESID 68 (V): N 124.388 124.388 121.922 2.466 RESID 68 (V): HA 4.580 4.580 5.053 -0.473 RESID 68 (V): C 176.850 176.850 175.983 0.867 RESID 68 (V): CA 62.073 62.073 61.052 1.021 RESID 68 (V): CB 33.604 33.604 32.357 1.247 RESID 68 (V): H 8.681 8.681 7.925 0.756 RESID 69 (C): N 127.080 127.080 127.572 -0.492 RESID 69 (C): HA 5.070 5.070 4.881 0.189 RESID 69 (C): CA 58.346 58.346 57.960 0.386 RESID 69 (C): CB 30.170 30.170 30.065 0.105 RESID 69 (C): H 9.455 9.455 9.161 0.294 RESID 70 (K): N 125.480 125.480 123.900 1.580 RESID 70 (K): HA 4.490 4.490 4.641 -0.151 RESID 70 (K): C 174.300 174.300 176.555 -2.255 RESID 70 (K): CA 57.360 57.360 57.224 0.136 RESID 70 (K): CB 33.170 33.170 33.697 -0.527 RESID 70 (K): H 9.050 9.050 8.784 0.266 RESID 71 (D): N 116.940 116.940 121.429 -4.489 RESID 71 (D): HA 5.100 5.100 4.672 0.428 RESID 71 (D): CA 51.080 51.080 52.670 -1.590 RESID 71 (D): CB 43.380 43.380 39.807 3.573 RESID 71 (D): H 7.620 7.620 8.039 -0.419 RESID 72 (P): HA 3.260 3.260 4.228 -0.968 RESID 72 (P): CA 60.650 60.650 62.933 -2.283 RESID 72 (P): CB 30.040 30.040 30.757 -0.717 RESID 73 (P): HA 4.100 4.100 3.906 0.194 RESID 73 (P): C 174.700 174.700 176.324 -1.624 RESID 73 (P): CA 61.690 61.690 63.693 -2.003 RESID 73 (P): CB 34.040 34.040 31.623 2.417 RESID 74 (Y): N 125.400 125.400 124.674 0.726 RESID 74 (Y): HA 4.850 4.850 4.393 0.457 RESID 74 (Y): C 172.900 172.900 175.466 -2.566 RESID 74 (Y): CA 55.670 55.670 59.089 -3.419 RESID 74 (Y): CB 35.400 35.400 36.747 -1.347 RESID 74 (Y): H 8.960 8.960 8.097 0.863 RESID 75 (K): N 121.400 121.400 120.089 1.311 RESID 75 (K): HA 5.590 5.590 5.562 0.028 RESID 75 (K): C 173.800 173.800 174.964 -1.164 RESID 75 (K): CA 54.650 54.650 54.051 0.599 RESID 75 (K): CB 35.890 35.890 37.144 -1.254 RESID 75 (K): H 7.670 7.670 7.942 -0.272 RESID 76 (V): N 119.800 119.800 122.365 -2.565 RESID 76 (V): HA 3.890 3.890 4.286 -0.396 RESID 76 (V): C 173.900 173.900 174.399 -0.499 RESID 76 (V): CA 61.730 61.730 60.493 1.237 RESID 76 (V): CB 35.540 35.540 35.233 0.307 RESID 76 (V): H 8.180 8.180 8.610 -0.430 RESID 77 (E): N 126.190 126.190 126.121 0.069 RESID 77 (E): HA 4.950 4.950 4.988 -0.038 RESID 77 (E): C 174.700 174.700 175.047 -0.347 RESID 77 (E): CA 54.940 54.940 55.141 -0.201 RESID 77 (E): CB 31.550 31.550 31.596 -0.046 RESID 77 (E): H 8.270 8.270 8.655 -0.385 RESID 78 (E): N 126.180 126.180 125.046 1.134 RESID 78 (E): HA 4.450 4.450 4.581 -0.131 RESID 78 (E): C 175.400 175.400 173.953 1.447 RESID 78 (E): CA 54.000 54.000 53.694 0.306 RESID 78 (E): CB 37.100 37.100 33.262 3.838 RESID 78 (E): H 7.870 7.870 7.842 0.028 RESID 79 (S): N 112.109 112.109 115.018 -2.909 RESID 79 (S): HA 5.560 5.560 5.591 -0.031 RESID 79 (S): C 172.490 172.490 173.655 -1.165 RESID 79 (S): CA 57.754 57.754 56.244 1.510 RESID 79 (S): CB 65.861 65.861 65.649 0.212 RESID 79 (S): H 7.714 7.714 8.416 -0.702 RESID 80 (G): N 106.048 106.048 110.667 -4.619 RESID 80 (G): C 172.630 172.630 172.087 0.543 RESID 80 (G): CA 45.700 45.700 45.195 0.505 RESID 80 (G): H 8.828 8.828 8.934 -0.106 RESID 81 (Y): N 115.280 115.280 115.977 -0.697 RESID 81 (Y): HA 5.680 5.680 5.372 0.308 RESID 81 (Y): C 174.100 174.100 174.245 -0.145 RESID 81 (Y): CA 55.500 55.500 57.191 -1.691 RESID 81 (Y): CB 41.000 41.000 40.708 0.292 RESID 81 (Y): H 8.770 8.770 8.036 0.734 RESID 82 (A): N 122.350 122.350 123.126 -0.776 RESID 82 (A): HA 4.440 4.440 4.531 -0.091 RESID 82 (A): CA 51.040 51.040 51.508 -0.468 RESID 82 (A): CB 22.400 22.400 20.901 1.499 RESID 82 (A): H 7.160 7.160 7.161 -0.001 RESID 83 (G): N 107.100 107.100 109.310 -2.210 RESID 83 (G): C 172.500 172.500 173.573 -1.073 RESID 83 (G): CA 44.610 44.610 44.739 -0.128 RESID 83 (G): H 8.220 8.220 8.312 -0.092 RESID 84 (F): N 111.660 111.660 116.799 -5.139 RESID 84 (F): HA 4.690 4.690 4.719 -0.029 RESID 84 (F): C 172.460 172.460 173.570 -1.110 RESID 84 (F): CA 56.500 56.500 55.952 0.548 RESID 84 (F): CB 38.580 38.580 40.321 -1.741 RESID 84 (F): H 7.700 7.700 8.248 -0.548 RESID 85 (I): N 117.810 117.810 121.683 -3.873 RESID 85 (I): HA 4.310 4.310 3.879 0.431 RESID 85 (I): CA 59.340 59.340 60.711 -1.371 RESID 85 (I): CB 35.260 35.260 37.069 -1.808 RESID 85 (I): H 8.340 8.340 8.493 -0.153 RESID 86 (L): N 108.130 108.130 129.207 -21.077 RESID 86 (L): HA 4.980 4.980 4.983 -0.003 RESID 86 (L): CA 53.200 53.200 50.999 2.201 RESID 86 (L): CB 45.300 45.300 45.047 0.253 RESID 86 (L): H 9.900 9.900 8.605 1.295 RESID 87 (P): HA 5.100 5.100 4.457 0.643 RESID 87 (P): C 175.340 175.340 175.821 -0.481 RESID 87 (P): CA 63.110 63.110 63.221 -0.111 RESID 87 (P): CB 31.560 31.560 30.975 0.585 RESID 88 (I): N 126.000 126.000 127.108 -1.108 RESID 88 (I): HA 4.790 4.790 4.494 0.296 RESID 88 (I): C 176.100 176.100 175.072 1.028 RESID 88 (I): CA 60.560 60.560 60.424 0.136 RESID 88 (I): CB 42.000 42.000 39.492 2.509 RESID 88 (I): H 9.380 9.380 8.631 0.749 RESID 89 (E): N 123.900 123.900 127.993 -4.093 RESID 89 (E): HA 5.200 5.200 5.120 0.080 RESID 89 (E): C 173.800 173.800 175.332 -1.532 RESID 89 (E): CA 53.970 53.970 54.321 -0.351 RESID 89 (E): CB 34.380 34.380 32.024 2.356 RESID 89 (E): H 9.320 9.320 8.484 0.836 RESID 90 (V): N 123.980 123.980 124.114 -0.134 RESID 90 (V): HA 4.160 4.160 3.861 0.299 RESID 90 (V): C 174.800 174.800 174.329 0.471 RESID 90 (V): CA 61.390 61.390 61.615 -0.225 RESID 90 (V): CB 32.490 32.490 32.838 -0.348 RESID 90 (V): H 8.630 8.630 7.908 0.722 RESID 91 (Y): N 124.230 124.230 126.066 -1.836 RESID 91 (Y): HA 4.660 4.660 4.915 -0.255 RESID 91 (Y): C 176.800 176.800 175.694 1.106 RESID 91 (Y): CA 56.700 56.700 56.897 -0.197 RESID 91 (Y): CB 40.240 40.240 39.834 0.406 RESID 91 (Y): H 8.640 8.640 8.941 -0.301 RESID 92 (F): N 121.200 121.200 121.829 -0.629 RESID 92 (F): HA 5.660 5.660 5.302 0.358 RESID 92 (F): CA 56.510 56.510 55.230 1.280 RESID 92 (F): CB 42.000 42.000 42.343 -0.343 RESID 92 (F): H 8.750 8.750 9.248 -0.498 RESID 93 (K): N 123.450 123.450 123.187 0.263 RESID 93 (K): HA 4.600 4.600 4.477 0.123 RESID 93 (K): C 174.200 174.200 175.234 -1.034 RESID 93 (K): CA 55.180 55.180 56.223 -1.043 RESID 93 (K): CB 31.680 31.680 31.503 0.177 RESID 93 (K): H 8.560 8.560 9.077 -0.517 RESID 94 (N): N 118.800 118.800 122.264 -3.464 RESID 94 (N): HA 4.440 4.440 4.835 -0.395 RESID 94 (N): CA 51.210 51.210 52.517 -1.307 RESID 94 (N): CB 39.800 39.800 42.310 -2.510 RESID 94 (N): H 7.820 7.820 8.035 -0.215 RESID 95 (K): HA 4.330 4.330 4.381 -0.051 RESID 95 (K): C 175.800 175.800 175.922 -0.122 RESID 95 (K): CA 56.210 56.210 56.484 -0.274 RESID 95 (K): CB 33.010 33.010 32.556 0.454 RESID 96 (E): N 118.330 118.330 119.257 -0.927 RESID 96 (E): HA 4.510 4.510 4.320 0.190 RESID 96 (E): C 173.200 173.200 176.052 -2.852 RESID 96 (E): CA 54.100 54.100 54.978 -0.878 RESID 96 (E): CB 31.470 31.470 30.598 0.872 RESID 96 (E): H 7.120 7.120 7.680 -0.560 RESID 97 (E): N 115.630 115.630 119.571 -3.941 RESID 97 (E): HA 4.430 4.430 4.071 0.359 RESID 97 (E): CA 54.860 54.860 56.389 -1.529 RESID 97 (E): CB 29.270 29.270 28.576 0.694 RESID 97 (E): H 8.060 8.060 8.623 -0.563 RESID 98 (P): HA 5.000 5.000 4.259 0.741 RESID 98 (P): C 175.900 175.900 176.797 -0.897 RESID 98 (P): CA 62.160 62.160 64.123 -1.963 RESID 98 (P): CB 34.000 34.000 31.865 2.135 RESID 99 (R): N 122.800 122.800 120.849 1.951 RESID 99 (R): HA 4.630 4.630 4.618 0.012 RESID 99 (R): C 175.800 175.800 175.375 0.425 RESID 99 (R): CA 56.200 56.200 55.600 0.600 RESID 99 (R): CB 30.410 30.410 30.665 -0.255 RESID 99 (R): H 8.602 8.602 8.670 -0.068 RESID 100 (K): N 113.220 113.220 117.652 -4.432 RESID 100 (K): HA 4.940 4.940 4.999 -0.059 RESID 100 (K): C 174.100 174.100 174.847 -0.747 RESID 100 (K): CA 53.391 53.391 53.964 -0.573 RESID 100 (K): CB 34.720 34.720 35.726 -1.006 RESID 100 (K): H 7.650 7.650 7.397 0.253 RESID 101 (V): N 116.230 116.230 118.471 -2.241 RESID 101 (V): HA 4.270 4.270 4.413 -0.143 RESID 101 (V): C 171.600 171.600 173.334 -1.734 RESID 101 (V): CA 60.260 60.260 59.261 0.999 RESID 101 (V): CB 35.180 35.180 35.431 -0.251 RESID 101 (V): H 8.120 8.120 8.102 0.018 RESID 102 (R): N 124.980 124.980 123.734 1.246 RESID 102 (R): HA 5.160 5.160 4.923 0.237 RESID 102 (R): C 174.340 174.340 174.936 -0.596 RESID 102 (R): CA 53.750 53.750 54.976 -1.226 RESID 102 (R): CB 33.350 33.350 32.133 1.216 RESID 102 (R): H 7.930 7.930 8.058 -0.128 RESID 103 (F): N 124.590 124.590 126.079 -1.489 RESID 103 (F): HA 4.792 4.792 4.731 0.061 RESID 103 (F): C 174.280 174.280 174.804 -0.524 RESID 103 (F): CA 55.480 55.480 54.406 1.074 RESID 103 (F): CB 42.250 42.250 40.287 1.963 RESID 103 (F): H 9.390 9.390 9.127 0.263 RESID 104 (D): N 124.700 124.700 125.193 -0.493 RESID 104 (D): HA 4.799 4.799 4.543 0.256 RESID 104 (D): C 174.500 174.500 174.818 -0.318 RESID 104 (D): CA 54.390 54.390 53.723 0.667 RESID 104 (D): CB 40.230 40.230 39.880 0.350 RESID 104 (D): H 9.010 9.010 9.035 -0.025 RESID 105 (Y): N 129.840 129.840 124.986 4.854 RESID 105 (Y): HA 4.070 4.070 4.670 -0.600 RESID 105 (Y): C 173.100 173.100 173.346 -0.246 RESID 105 (Y): CA 58.680 58.680 56.653 2.027 RESID 105 (Y): CB 41.850 41.850 41.901 -0.051 RESID 105 (Y): H 8.140 8.140 8.205 -0.065 RESID 106 (D): N 126.800 126.800 128.602 -1.802 RESID 106 (D): HA 4.220 4.220 4.399 -0.179 RESID 106 (D): C 172.900 172.900 174.267 -1.367 RESID 106 (D): CA 53.510 53.510 53.772 -0.262 RESID 106 (D): CB 39.500 39.500 41.410 -1.911 RESID 106 (D): H 7.730 7.730 8.561 -0.831 RESID 107 (L): N 132.150 132.150 127.722 4.428 RESID 107 (L): HA 2.840 2.840 3.379 -0.539 RESID 107 (L): C 172.100 172.100 174.629 -2.529 RESID 107 (L): CA 53.200 53.200 54.173 -0.973 RESID 107 (L): CB 39.240 39.240 41.004 -1.764 RESID 107 (L): H 7.770 7.770 7.438 0.332 RESID 108 (F): N 118.960 118.960 120.791 -1.831 RESID 108 (F): HA 4.690 4.690 4.902 -0.212 RESID 108 (F): C 174.300 174.300 173.363 0.937 RESID 108 (F): CA 54.690 54.690 55.346 -0.656 RESID 108 (F): CB 40.290 40.290 41.594 -1.304 RESID 108 (F): H 6.060 6.060 7.253 -1.194 RESID 109 (L): N 118.900 118.900 119.541 -0.641 RESID 109 (L): HA 4.400 4.400 4.581 -0.181 RESID 109 (L): CA 52.160 52.160 53.383 -1.223 RESID 109 (L): CB 43.080 43.080 45.207 -2.127 RESID 109 (L): H 8.388 8.388 8.241 0.147 RESID 111 (L): HA 4.440 4.440 4.365 0.075 RESID 111 (L): C 177.300 177.300 177.526 -0.226 RESID 111 (L): CA 54.220 54.220 55.626 -1.406 RESID 111 (L): CB 43.870 43.870 42.630 1.240 RESID 112 (E): N 120.660 120.660 120.393 0.267 RESID 112 (E): HA 4.170 4.170 4.262 -0.092 RESID 112 (E): CA 58.460 58.460 58.616 -0.156 RESID 112 (E): CB 29.190 29.190 29.803 -0.613 RESID 112 (E): H 8.780 8.780 8.745 0.035 RESID 113 (G): C 173.900 173.900 174.641 -0.741 RESID 113 (G): CA 44.950 44.950 44.942 0.008 RESID 114 (H): N 120.890 120.890 120.537 0.353 RESID 114 (H): HA 4.906 4.906 4.957 -0.051 RESID 114 (H): CA 54.770 54.770 53.312 1.458 RESID 114 (H): CB 30.590 30.590 29.533 1.057 RESID 114 (H): H 7.934 7.934 7.865 0.069 RESID 115 (P): HA 4.800 4.800 4.365 0.435 RESID 115 (P): CA 62.090 62.090 61.638 0.452 RESID 115 (P): CB 30.680 30.680 30.896 -0.216 RESID 116 (P): HA 4.210 4.210 4.568 -0.358 RESID 116 (P): C 176.600 176.600 176.840 -0.240 RESID 116 (P): CB 32.300 32.300 32.197 0.103 RESID 117 (V): N 127.480 127.480 122.781 4.699 RESID 117 (V): HA 3.790 3.790 4.069 -0.279 RESID 117 (V): CA 62.700 62.700 61.328 1.372 RESID 117 (V): CB 33.200 33.200 32.303 0.897 RESID 117 (V): H 8.890 8.890 8.530 0.360 RESID 118 (N): HA 4.990 4.990 5.154 -0.164 RESID 118 (N): C 172.700 172.700 173.696 -0.996 RESID 118 (N): CA 53.360 53.360 52.727 0.633 RESID 118 (N): CB 39.200 39.200 39.818 -0.618 RESID 119 (H): N 124.930 124.930 126.046 -1.116 RESID 119 (H): HA 4.820 4.820 5.023 -0.203 RESID 119 (H): C 173.500 173.500 172.998 0.502 RESID 119 (H): CA 56.970 56.970 55.022 1.948 RESID 119 (H): CB 34.270 34.270 33.394 0.876 RESID 119 (H): H 8.790 8.790 8.213 0.577 RESID 120 (L): N 128.280 128.280 125.577 2.703 RESID 120 (L): HA 4.950 4.950 4.969 -0.019 RESID 120 (L): C 174.030 174.030 175.428 -1.398 RESID 120 (L): CA 54.000 54.000 53.199 0.801 RESID 120 (L): CB 46.600 46.600 44.705 1.895 RESID 120 (L): H 7.460 7.460 8.425 -0.965 RESID 121 (R): N 128.060 128.060 122.700 5.360 RESID 121 (R): HA 4.640 4.640 4.519 0.121 RESID 121 (R): C 173.400 173.400 173.982 -0.582 RESID 121 (R): CA 54.360 54.360 54.972 -0.612 RESID 121 (R): CB 34.260 34.260 33.572 0.688 RESID 121 (R): H 9.860 9.860 8.918 0.942 RESID 122 (C): N 125.290 125.290 125.648 -0.358 RESID 122 (C): HA 5.020 5.020 5.013 0.007 RESID 122 (C): C 174.600 174.600 174.789 -0.189 RESID 122 (C): CA 58.290 58.290 57.626 0.665 RESID 122 (C): CB 28.030 28.030 27.961 0.069 RESID 122 (C): H 8.835 8.835 8.847 -0.012 RESID 123 (E): N 125.920 125.920 125.642 0.278 RESID 123 (E): HA 4.680 4.680 4.423 0.257 RESID 123 (E): C 174.500 174.500 175.113 -0.613 RESID 123 (E): CA 54.420 54.420 54.309 0.111 RESID 123 (E): CB 32.583 32.583 31.251 1.332 RESID 123 (E): H 8.970 8.970 9.022 -0.052 RESID 124 (K): N 121.837 121.837 121.983 -0.146 RESID 124 (K): HA 4.960 4.960 4.967 -0.007 RESID 124 (K): C 175.700 175.700 175.884 -0.184 RESID 124 (K): CA 55.357 55.357 54.716 0.641 RESID 124 (K): CB 34.189 34.189 34.648 -0.459 RESID 124 (K): H 8.652 8.652 8.302 0.350 RESID 125 (L): N 127.000 127.000 129.067 -2.067 RESID 125 (L): HA 4.650 4.650 4.565 0.085 RESID 125 (L): C 175.110 175.110 175.312 -0.202 RESID 125 (L): CA 53.854 53.854 53.870 -0.016 RESID 125 (L): CB 44.267 44.267 43.440 0.827 RESID 125 (L): H 9.175 9.175 9.221 -0.046 RESID 126 (T): N 117.779 117.779 120.194 -2.415 RESID 126 (T): HA 4.650 4.650 4.574 0.076 RESID 126 (T): C 173.200 173.200 173.529 -0.329 RESID 126 (T): CA 62.036 62.036 61.960 0.076 RESID 126 (T): CB 70.284 70.284 69.684 0.600 RESID 126 (T): H 8.331 8.331 8.394 -0.063 RESID 127 (F): N 126.576 126.576 127.229 -0.653 RESID 127 (F): HA 4.590 4.590 4.720 -0.130 RESID 127 (F): C 174.860 174.860 174.171 0.689 RESID 127 (F): CA 56.864 56.864 55.610 1.254 RESID 127 (F): CB 39.000 39.000 39.845 -0.845 RESID 127 (F): H 9.051 9.051 9.056 -0.005 RESID 128 (N): N 123.040 123.040 121.910 1.130 RESID 128 (N): HA 4.620 4.620 4.717 -0.097 RESID 128 (N): CA 54.480 54.480 53.472 1.008 RESID 128 (N): CB 39.460 39.460 38.771 0.689 RESID 128 (N): H 8.880 8.880 8.802 0.078 RESID 129 (N): HA 4.760 4.760 4.522 0.238 RESID 129 (N): CA 52.900 52.900 53.705 -0.805 RESID 129 (N): CB 38.730 38.730 36.877 1.853 RESID 130 (P): HA 4.790 4.790 4.470 0.320 RESID 130 (P): C 177.470 177.470 176.596 0.874 RESID 130 (P): CA 62.574 62.574 62.493 0.081 RESID 130 (P): CB 32.310 32.310 32.325 -0.015 RESID 131 (T): N 113.400 113.400 112.083 1.317 RESID 131 (T): HA 4.300 4.300 4.262 0.038 RESID 131 (T): C 175.200 175.200 176.002 -0.802 RESID 131 (T): CA 62.200 62.200 62.073 0.127 RESID 131 (T): CB 70.600 70.600 70.342 0.258 RESID 131 (T): H 8.950 8.950 8.054 0.896 RESID 132 (E): N 122.199 122.199 125.034 -2.835 RESID 132 (E): HA 4.010 4.010 3.918 0.092 RESID 132 (E): C 178.700 178.700 178.053 0.647 RESID 132 (E): CA 60.294 60.294 60.492 -0.198 RESID 132 (E): CB 29.161 29.161 29.672 -0.510 RESID 132 (E): H 8.932 8.932 9.027 -0.095 RESID 133 (D): N 116.324 116.324 117.894 -1.570 RESID 133 (D): HA 4.330 4.330 4.403 -0.073 RESID 133 (D): C 177.800 177.800 178.202 -0.402 RESID 133 (D): CA 57.360 57.360 56.622 0.738 RESID 133 (D): CB 41.823 41.823 39.726 2.097 RESID 133 (D): H 8.490 8.490 8.760 -0.270 RESID 134 (F): N 119.914 119.914 122.332 -2.418 RESID 134 (F): HA 4.610 4.610 4.158 0.452 RESID 134 (F): C 177.300 177.300 176.960 0.340 RESID 134 (F): CA 59.538 59.538 60.685 -1.147 RESID 134 (F): CB 39.200 39.200 39.334 -0.134 RESID 134 (F): H 7.787 7.787 7.432 0.355 RESID 135 (R): N 119.794 119.794 120.537 -0.743 RESID 135 (R): HA 3.350 3.350 3.791 -0.441 RESID 135 (R): C 177.370 177.370 178.031 -0.661 RESID 135 (R): CA 60.376 60.376 60.051 0.325 RESID 135 (R): CB 30.396 30.396 29.990 0.406 RESID 135 (R): H 9.087 9.087 8.245 0.842 RESID 136 (R): N 114.554 114.554 118.765 -4.211 RESID 136 (R): HA 3.820 3.820 3.974 -0.154 RESID 136 (R): C 178.950 178.950 178.607 0.343 RESID 136 (R): CA 59.300 59.300 59.527 -0.227 RESID 136 (R): CB 30.217 30.217 29.963 0.254 RESID 136 (R): H 7.747 7.747 8.128 -0.381 RESID 137 (K): N 118.298 118.298 118.890 -0.592 RESID 137 (K): HA 3.900 3.900 4.006 -0.106 RESID 137 (K): C 177.980 177.980 178.844 -0.864 RESID 137 (K): CA 60.395 60.395 59.406 0.989 RESID 137 (K): CB 32.447 32.447 32.254 0.193 RESID 137 (K): H 7.154 7.154 7.384 -0.230 RESID 138 (L): N 117.159 117.159 119.173 -2.014 RESID 138 (L): HA 3.420 3.420 3.857 -0.437 RESID 138 (L): C 179.100 179.100 178.599 0.501 RESID 138 (L): CA 57.231 57.231 57.196 0.035 RESID 138 (L): CB 42.328 42.328 41.667 0.661 RESID 138 (L): H 7.709 7.709 7.710 -0.001 RESID 139 (L): N 115.158 115.158 117.177 -2.019 RESID 139 (L): HA 4.150 4.150 4.103 0.047 RESID 139 (L): C 177.600 177.600 178.492 -0.892 RESID 139 (L): CA 55.529 55.529 56.764 -1.235 RESID 139 (L): CB 41.744 41.744 41.915 -0.171 RESID 139 (L): H 7.507 7.507 8.221 -0.714 RESID 140 (K): N 120.256 120.256 119.122 1.134 RESID 140 (K): HA 4.110 4.110 4.040 0.070 RESID 140 (K): C 175.800 175.800 177.168 -1.368 RESID 140 (K): CA 57.052 57.052 57.249 -0.197 RESID 140 (K): CB 32.646 32.646 32.682 -0.036 RESID 140 (K): H 7.304 7.304 7.601 -0.297 N HA C CA CB H RESID 5 (A): 1.490 -0.066 ----- 0.772 0.933 0.039 RESID 6 (S): ----- 0.042 ----- 0.224 -0.007 ----- RESID 7 (S): ----- -0.296 ----- -0.128 0.571 ----- RESID 8 (C): ----- -0.210 0.411 1.653 -1.527 ----- RESID 9 (A): -3.359 -0.374 1.012 1.551 -0.552 -0.310 RESID 10 (V): -1.907 -0.016 -1.063 0.513 1.273 -0.073 RESID 11 (Q): 2.121 0.213 0.021 -0.136 1.015 0.257 RESID 12 (V): 1.438 0.238 -0.729 0.305 1.818 0.154 RESID 13 (K): 0.904 -0.093 -0.274 0.207 0.062 -0.185 RESID 14 (L): -3.582 -0.164 -0.117 -0.149 0.930 0.239 RESID 15 (E): -2.455 -0.562 -1.033 1.613 -1.021 -0.008 RESID 16 (L): -2.944 -0.068 -1.426 0.335 4.256 0.213 RESID 17 (G): -3.271 ----- -1.237 2.668 ----- -1.441 RESID 18 (H): -5.460 0.491 -0.248 0.157 1.331 -0.301 RESID 19 (R): -3.377 -0.327 1.022 -0.747 1.827 0.450 RESID 20 (A): -7.564 0.150 -0.264 1.295 2.405 -0.738 RESID 21 (Q): -2.038 0.389 ----- 0.658 0.795 0.106 RESID 22 (V): ----- -0.772 1.233 2.921 -2.689 ----- RESID 23 (R): 2.104 -0.463 ----- 1.148 1.188 -0.134 RESID 24 (K): ----- -0.073 0.865 0.582 -0.603 ----- RESID 25 (K): -2.929 0.181 ----- -0.271 1.566 -0.087 RESID 26 (P): ----- 0.246 0.465 -0.461 0.142 ----- RESID 27 (T): -3.431 0.248 0.348 0.254 1.442 0.181 RESID 28 (V): 0.016 0.004 0.835 0.090 -0.240 0.432 RESID 29 (E): -1.108 -0.146 -0.436 1.750 -0.286 -0.190 RESID 30 (G): -2.478 ----- 0.707 -1.026 ----- 0.296 RESID 31 (F): 0.399 -0.108 0.151 1.139 -4.111 0.072 RESID 32 (T): -4.104 -0.041 1.091 -0.373 0.878 -1.196 RESID 33 (H): 1.497 0.040 0.315 1.006 1.951 0.407 RESID 34 (D): -2.100 -0.162 0.034 -0.160 -0.324 -0.035 RESID 35 (W): -1.613 -0.077 1.147 0.592 1.734 0.397 RESID 36 (M): -3.842 -0.117 -1.191 1.108 -0.449 0.106 RESID 37 (V): 3.957 0.148 -2.264 -1.160 1.874 0.078 RESID 38 (F): 2.247 -0.077 -0.597 0.562 0.484 -0.394 RESID 39 (V): -2.017 -0.914 0.043 1.833 0.356 -0.628 RESID 40 (R): 1.171 -0.015 -1.176 -0.346 1.338 1.255 RESID 41 (G): 0.737 ----- ----- 0.848 ----- 0.916 RESID 42 (P): ----- 0.160 1.033 -1.184 0.670 ----- RESID 43 (E): 0.404 -0.225 0.490 -0.004 0.872 0.055 RESID 44 (H): 0.889 0.188 0.875 0.013 -0.896 0.328 RESID 45 (S): -1.682 0.220 -0.439 -1.079 0.687 0.288 RESID 46 (N): 1.291 0.641 0.390 -1.541 -0.189 0.889 RESID 47 (I): -2.688 -0.070 -0.788 1.407 -1.002 -0.230 RESID 48 (Q): 2.577 0.041 -1.562 -0.508 -0.688 0.411 RESID 49 (H): -2.050 0.211 -0.461 -0.295 1.526 -0.508 RESID 50 (F): -2.260 0.388 -0.861 -0.484 0.851 0.078 RESID 51 (V): 6.278 -0.241 -0.950 0.024 0.704 -0.312 RESID 52 (E): 1.357 -0.479 -0.074 0.615 -0.089 0.271 RESID 53 (K): -8.629 0.060 -1.951 0.037 -1.500 -0.307 RESID 54 (V): -1.223 -0.024 -0.218 0.777 -1.028 -0.087 RESID 55 (V): 5.347 -0.463 0.391 1.357 -1.666 0.652 RESID 56 (F): -1.358 -0.146 -0.956 0.502 0.549 0.501 RESID 57 (H): -1.239 -0.007 -0.306 -1.608 2.074 0.373 RESID 58 (L): -2.377 -0.173 -2.528 0.953 -1.510 0.366 RESID 59 (H): 0.339 ----- -1.197 3.213 -0.008 -2.668 RESID 60 (E): -3.990 -0.035 -1.814 -0.245 0.363 -0.484 RESID 61 (S): 4.226 -0.190 ----- 0.865 -0.688 0.561 RESID 62 (F): 0.913 -0.124 ----- 1.414 -0.807 0.456 RESID 63 (P): ----- -0.033 -0.048 -0.910 -0.250 ----- RESID 64 (R): -5.233 -0.073 ----- -0.353 0.644 0.289 RESID 65 (P): ----- -0.378 -1.046 1.806 -0.323 ----- RESID 66 (K): -0.361 0.026 -0.365 0.203 -0.675 -0.279 RESID 67 (R): -1.146 0.106 -0.690 0.052 0.557 0.244 RESID 68 (V): 2.466 -0.473 0.867 1.021 1.247 0.756 RESID 69 (C): -0.492 0.189 ----- 0.386 0.105 0.294 RESID 70 (K): 1.580 -0.151 -2.255 0.136 -0.527 0.266 RESID 71 (D): -4.489 0.428 ----- -1.590 3.573 -0.419 RESID 72 (P): ----- -0.968 ----- -2.283 -0.717 ----- RESID 73 (P): ----- 0.194 -1.624 -2.003 2.417 ----- RESID 74 (Y): 0.726 0.457 -2.566 -3.419 -1.347 0.863 RESID 75 (K): 1.311 0.028 -1.164 0.599 -1.254 -0.272 RESID 76 (V): -2.565 -0.396 -0.499 1.237 0.307 -0.430 RESID 77 (E): 0.069 -0.038 -0.347 -0.201 -0.046 -0.385 RESID 78 (E): 1.134 -0.131 1.447 0.306 3.838 0.028 RESID 79 (S): -2.909 -0.031 -1.165 1.510 0.212 -0.702 RESID 80 (G): -4.619 ----- 0.543 0.505 ----- -0.106 RESID 81 (Y): -0.697 0.308 -0.145 -1.691 0.292 0.734 RESID 82 (A): -0.776 -0.091 ----- -0.468 1.499 -0.001 RESID 83 (G): -2.210 ----- -1.073 -0.128 ----- -0.092 RESID 84 (F): -5.139 -0.029 -1.110 0.548 -1.741 -0.548 RESID 85 (I): -3.873 0.431 ----- -1.371 -1.808 -0.153 RESID 86 (L): -21.077 -0.003 ----- 2.201 0.253 1.295 RESID 87 (P): ----- 0.643 -0.481 -0.111 0.585 ----- RESID 88 (I): -1.108 0.296 1.028 0.136 2.509 0.749 RESID 89 (E): -4.093 0.080 -1.532 -0.351 2.356 0.836 RESID 90 (V): -0.134 0.299 0.471 -0.225 -0.348 0.722 RESID 91 (Y): -1.836 -0.255 1.106 -0.197 0.406 -0.301 RESID 92 (F): -0.629 0.358 ----- 1.280 -0.343 -0.498 RESID 93 (K): 0.263 0.123 -1.034 -1.043 0.177 -0.517 RESID 94 (N): -3.464 -0.395 ----- -1.307 -2.510 -0.215 RESID 95 (K): ----- -0.051 -0.122 -0.274 0.454 ----- RESID 96 (E): -0.927 0.190 -2.852 -0.878 0.872 -0.560 RESID 97 (E): -3.941 0.359 ----- -1.529 0.694 -0.563 RESID 98 (P): ----- 0.741 -0.897 -1.963 2.135 ----- RESID 99 (R): 1.951 0.012 0.425 0.600 -0.255 -0.068 RESID 100 (K): -4.432 -0.059 -0.747 -0.573 -1.006 0.253 RESID 101 (V): -2.241 -0.143 -1.734 0.999 -0.251 0.018 RESID 102 (R): 1.246 0.237 -0.596 -1.226 1.216 -0.128 RESID 103 (F): -1.489 0.061 -0.524 1.074 1.963 0.263 RESID 104 (D): -0.493 0.256 -0.318 0.667 0.350 -0.025 RESID 105 (Y): 4.854 -0.600 -0.246 2.027 -0.051 -0.065 RESID 106 (D): -1.802 -0.179 -1.367 -0.262 -1.911 -0.831 RESID 107 (L): 4.428 -0.539 -2.529 -0.973 -1.764 0.332 RESID 108 (F): -1.831 -0.212 0.937 -0.656 -1.304 -1.194 RESID 109 (L): -0.641 -0.181 ----- -1.223 -2.127 0.147 RESID 111 (L): ----- 0.075 -0.226 -1.406 1.240 ----- RESID 112 (E): 0.267 -0.092 ----- -0.156 -0.613 0.035 RESID 113 (G): ----- ----- -0.741 0.008 ----- ----- RESID 114 (H): 0.353 -0.051 ----- 1.458 1.057 0.069 RESID 115 (P): ----- 0.435 ----- 0.452 -0.216 ----- RESID 116 (P): ----- -0.358 -0.240 ----- 0.103 ----- RESID 117 (V): 4.699 -0.279 ----- 1.372 0.897 0.360 RESID 118 (N): ----- -0.164 -0.996 0.633 -0.618 ----- RESID 119 (H): -1.116 -0.203 0.502 1.948 0.876 0.577 RESID 120 (L): 2.703 -0.019 -1.398 0.801 1.895 -0.965 RESID 121 (R): 5.360 0.121 -0.582 -0.612 0.688 0.942 RESID 122 (C): -0.358 0.007 -0.189 0.665 0.069 -0.012 RESID 123 (E): 0.278 0.257 -0.613 0.111 1.332 -0.052 RESID 124 (K): -0.146 -0.007 -0.184 0.641 -0.459 0.350 RESID 125 (L): -2.067 0.085 -0.202 -0.016 0.827 -0.046 RESID 126 (T): -2.415 0.076 -0.329 0.076 0.600 -0.063 RESID 127 (F): -0.653 -0.130 0.689 1.254 -0.845 -0.005 RESID 128 (N): 1.130 -0.097 ----- 1.008 0.689 0.078 RESID 129 (N): ----- 0.238 ----- -0.805 1.853 ----- RESID 130 (P): ----- 0.320 0.874 0.081 -0.015 ----- RESID 131 (T): 1.317 0.038 -0.802 0.127 0.258 0.896 RESID 132 (E): -2.835 0.092 0.647 -0.198 -0.510 -0.095 RESID 133 (D): -1.570 -0.073 -0.402 0.738 2.097 -0.270 RESID 134 (F): -2.418 0.452 0.340 -1.147 -0.134 0.355 RESID 135 (R): -0.743 -0.441 -0.661 0.325 0.406 0.842 RESID 136 (R): -4.211 -0.154 0.343 -0.227 0.254 -0.381 RESID 137 (K): -0.592 -0.106 -0.864 0.989 0.193 -0.230 RESID 138 (L): -2.014 -0.437 0.501 0.035 0.661 -0.001 RESID 139 (L): -2.019 0.047 -0.892 -1.235 -0.171 -0.714 RESID 140 (K): 1.134 0.070 -1.368 -0.197 -0.036 -0.297 DATA CS_STAT_INFO N RMS: 3.407 ppm Count: 114 Average Difference: 1.017 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 140 Average Difference: 0.031 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 110 Average Difference: 0.380 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 135 Average Difference: -0.161 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 130 Average Difference: -0.299 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 114 Average Difference: -0.014 +/- 0.554 ppm