For BMRB entry 18517: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 122.969 3.631 RESID 70 (K): HA 4.360 4.360 4.195 0.165 RESID 70 (K): C 176.000 176.000 174.902 1.098 RESID 70 (K): CA 56.450 56.450 56.704 -0.254 RESID 70 (K): CB 33.850 33.850 32.267 1.583 RESID 70 (K): H 8.530 8.530 8.457 0.073 RESID 71 (T): N 111.030 111.030 114.986 -3.956 RESID 71 (T): HA 4.400 4.400 4.489 -0.089 RESID 71 (T): C 175.650 175.650 175.097 0.553 RESID 71 (T): CA 60.610 60.610 60.824 -0.214 RESID 71 (T): CB 71.520 71.520 70.405 1.115 RESID 71 (T): H 7.390 7.390 8.033 -0.643 RESID 72 (L): N 121.560 121.560 122.865 -1.305 RESID 72 (L): C 177.870 177.870 178.070 -0.200 RESID 72 (L): CA 58.480 58.480 58.382 0.098 RESID 72 (L): CB 42.180 42.180 41.373 0.807 RESID 72 (L): H 8.980 8.980 8.623 0.357 RESID 73 (D): N 115.530 115.530 117.295 -1.765 RESID 73 (D): HA 4.330 4.330 4.363 -0.033 RESID 73 (D): C 179.290 179.290 178.389 0.901 RESID 73 (D): CA 57.840 57.840 57.452 0.388 RESID 73 (D): CB 40.830 40.830 40.748 0.082 RESID 73 (D): H 8.270 8.270 8.739 -0.469 RESID 74 (V): N 122.330 122.330 120.291 2.039 RESID 74 (V): HA 3.740 3.740 3.772 -0.032 RESID 74 (V): C 178.970 178.970 177.792 1.178 RESID 74 (V): CA 66.360 66.360 65.951 0.409 RESID 74 (V): CB 31.950 31.950 31.876 0.074 RESID 74 (V): H 7.400 7.400 7.397 0.003 RESID 75 (L): N 121.360 121.360 121.265 0.095 RESID 75 (L): HA 4.030 4.030 4.040 -0.010 RESID 75 (L): C 179.240 179.240 179.310 -0.070 RESID 75 (L): CA 58.230 58.230 58.001 0.229 RESID 75 (L): CB 42.890 42.890 41.111 1.779 RESID 75 (L): H 8.300 8.300 8.583 -0.283 RESID 76 (R): N 117.230 117.230 119.825 -2.595 RESID 76 (R): HA 3.920 3.920 3.976 -0.056 RESID 76 (R): C 178.290 178.290 178.692 -0.402 RESID 76 (R): CA 60.770 60.770 59.988 0.782 RESID 76 (R): CB 30.210 30.210 29.949 0.261 RESID 76 (R): H 8.520 8.520 8.786 -0.266 RESID 77 (G): N 104.570 104.570 106.877 -2.307 RESID 77 (G): C 176.180 176.180 176.216 -0.036 RESID 77 (G): CA 47.170 47.170 46.936 0.234 RESID 77 (G): H 7.620 7.620 8.183 -0.563 RESID 78 (E): N 120.270 120.270 122.979 -2.709 RESID 78 (E): HA 4.270 4.270 4.029 0.241 RESID 78 (E): C 179.030 179.030 179.185 -0.155 RESID 78 (E): CA 58.870 58.870 59.401 -0.531 RESID 78 (E): CB 31.400 31.400 29.537 1.863 RESID 78 (E): H 8.100 8.100 8.314 -0.214 RESID 79 (L): N 116.000 116.000 120.561 -4.561 RESID 79 (L): HA 4.510 4.510 4.067 0.443 RESID 79 (L): C 179.630 179.630 179.378 0.252 RESID 79 (L): CA 56.690 56.690 58.132 -1.442 RESID 79 (L): CB 44.800 44.800 41.791 3.009 RESID 79 (L): H 8.230 8.230 8.680 -0.450 RESID 80 (R): N 120.020 120.020 119.646 0.374 RESID 80 (R): HA 3.750 3.750 3.982 -0.232 RESID 80 (R): C 178.490 178.490 178.821 -0.331 RESID 80 (R): CA 62.000 62.000 59.869 2.131 RESID 80 (R): CB 31.240 31.240 30.076 1.164 RESID 80 (R): H 8.210 8.210 8.507 -0.297 RESID 81 (G): N 108.090 108.090 106.873 1.217 RESID 81 (G): C 173.540 173.540 175.886 -2.346 RESID 81 (G): CA 48.000 48.000 46.917 1.083 RESID 81 (G): H 8.890 8.890 8.530 0.360 RESID 82 (Q): C 179.540 179.540 178.527 1.013 RESID 82 (Q): CA 58.710 58.710 59.306 -0.596 RESID 82 (Q): CB 29.100 29.100 28.688 0.412 RESID 83 (R): N 118.220 118.220 119.128 -0.908 RESID 83 (R): HA 3.950 3.950 4.184 -0.234 RESID 83 (R): C 177.710 177.710 178.956 -1.246 RESID 83 (R): CA 59.900 59.900 59.677 0.223 RESID 83 (R): CB 29.650 29.650 30.271 -0.621 RESID 83 (R): H 7.320 7.320 8.317 -0.997 RESID 84 (E): N 118.810 118.810 120.709 -1.899 RESID 84 (E): HA 3.850 3.850 4.118 -0.268 RESID 84 (E): C 178.750 178.750 179.034 -0.284 RESID 84 (E): CA 61.010 61.010 59.504 1.506 RESID 84 (E): CB 29.410 29.410 29.435 -0.025 RESID 84 (E): H 8.450 8.450 8.773 -0.323 RESID 85 (A): N 122.790 122.790 123.164 -0.374 RESID 85 (A): HA 4.190 4.190 4.119 0.071 RESID 85 (A): C 180.360 180.360 179.274 1.086 RESID 85 (A): CA 55.460 55.460 55.224 0.236 RESID 85 (A): CB 18.080 18.080 18.470 -0.390 RESID 85 (A): H 8.420 8.420 8.385 0.035 RESID 86 (F): N 119.400 119.400 120.107 -0.707 RESID 86 (F): HA 4.290 4.290 4.253 0.037 RESID 86 (F): C 177.560 177.560 177.359 0.201 RESID 86 (F): CA 61.640 61.640 61.076 0.564 RESID 86 (F): CB 39.640 39.640 39.381 0.259 RESID 86 (F): H 7.490 7.490 8.312 -0.822 RESID 87 (L): N 117.470 117.470 119.963 -2.493 RESID 87 (L): HA 4.070 4.070 3.970 0.100 RESID 87 (L): C 178.880 178.880 178.482 0.398 RESID 87 (L): CA 57.960 57.960 58.274 -0.314 RESID 87 (L): CB 42.100 42.100 41.674 0.426 RESID 87 (L): H 8.010 8.010 8.936 -0.926 RESID 88 (S): N 113.770 113.770 115.021 -1.251 RESID 88 (S): HA 4.070 4.070 4.150 -0.080 RESID 88 (S): C 175.680 175.680 176.897 -1.217 RESID 88 (S): CA 63.070 63.070 62.410 0.660 RESID 88 (S): H 8.100 8.100 8.411 -0.311 RESID 89 (E): N 120.570 120.570 121.854 -1.284 RESID 89 (E): HA 3.970 3.970 4.041 -0.071 RESID 89 (E): C 178.940 178.940 178.895 0.045 RESID 89 (E): CA 59.260 59.260 59.094 0.165 RESID 89 (E): CB 29.330 29.330 29.171 0.159 RESID 89 (E): H 7.400 7.400 7.942 -0.542 RESID 90 (I): N 119.350 119.350 119.644 -0.294 RESID 90 (I): HA 3.690 3.690 3.907 -0.217 RESID 90 (I): C 177.230 177.230 178.322 -1.092 RESID 90 (I): CA 63.470 63.470 62.849 0.621 RESID 90 (I): CB 36.390 36.390 36.413 -0.023 RESID 90 (I): H 7.250 7.250 8.038 -0.788 RESID 91 (I): N 116.350 116.350 117.944 -1.594 RESID 91 (I): HA 3.400 3.400 3.793 -0.393 RESID 91 (I): C 176.690 176.690 176.721 -0.031 RESID 91 (I): CA 65.730 65.730 63.181 2.549 RESID 91 (I): CB 38.770 38.770 38.206 0.564 RESID 91 (I): H 7.860 7.860 8.279 -0.419 RESID 92 (K): N 116.000 116.000 117.932 -1.932 RESID 92 (K): HA 4.140 4.140 4.151 -0.011 RESID 92 (K): C 176.270 176.270 176.931 -0.661 RESID 92 (K): CA 57.480 57.480 57.641 -0.161 RESID 92 (K): CB 33.300 33.300 32.930 0.370 RESID 92 (K): H 7.170 7.170 7.872 -0.702 RESID 93 (S): N 114.650 114.650 115.429 -0.779 RESID 93 (S): HA 4.550 4.550 4.287 0.263 RESID 93 (S): C 173.370 173.370 173.249 0.121 RESID 93 (S): CA 57.240 57.240 59.990 -2.750 RESID 93 (S): CB 65.650 65.650 63.670 1.980 RESID 93 (S): H 7.730 7.730 7.731 -0.001 RESID 94 (D): N 121.230 121.230 123.149 -1.919 RESID 94 (D): HA 4.930 4.930 4.681 0.249 RESID 94 (D): C 176.560 176.560 175.750 0.810 RESID 94 (D): CA 54.510 54.510 53.637 0.873 RESID 94 (D): CB 42.650 42.650 42.000 0.650 RESID 94 (D): H 8.280 8.280 8.365 -0.085 RESID 95 (G): N 109.310 109.310 108.772 0.538 RESID 95 (G): C 171.080 171.080 171.815 -0.735 RESID 95 (G): CA 42.770 42.770 43.509 -0.739 RESID 95 (G): H 8.160 8.160 7.636 0.524 RESID 97 (F): HA 5.140 5.140 4.584 0.556 RESID 97 (F): C 175.230 175.230 175.448 -0.218 RESID 97 (F): CA 56.490 56.490 56.472 0.018 RESID 97 (F): CB 41.620 41.620 42.495 -0.875 RESID 98 (T): N 112.600 112.600 116.859 -4.259 RESID 98 (T): HA 4.570 4.570 4.281 0.289 RESID 98 (T): C 176.690 176.690 175.235 1.455 RESID 98 (T): CA 60.290 60.290 60.936 -0.646 RESID 98 (T): CB 71.600 71.600 70.924 0.676 RESID 98 (T): H 8.990 8.990 9.245 -0.255 RESID 99 (I): N 119.240 119.240 124.757 -5.517 RESID 99 (I): HA 3.820 3.820 3.558 0.262 RESID 99 (I): C 176.090 176.090 176.580 -0.490 RESID 99 (I): CA 60.140 60.140 63.472 -3.332 RESID 99 (I): CB 36.950 36.950 37.825 -0.875 RESID 99 (I): H 9.230 9.230 8.101 1.129 RESID 100 (L): N 119.660 119.660 118.252 1.408 RESID 100 (L): HA 4.030 4.030 3.862 0.168 RESID 100 (L): C 181.050 181.050 179.381 1.669 RESID 100 (L): CA 57.560 57.560 58.011 -0.451 RESID 100 (L): CB 40.120 40.120 41.158 -1.038 RESID 100 (L): H 7.310 7.310 8.235 -0.925 RESID 101 (Q): N 121.450 121.450 118.164 3.286 RESID 101 (Q): HA 4.250 4.250 4.394 -0.144 RESID 101 (Q): CA 59.700 59.700 58.835 0.865 RESID 101 (Q): CB 31.790 31.790 28.806 2.984 RESID 101 (Q): H 7.790 7.790 7.273 0.517 RESID 102 (L): C 178.590 178.590 178.813 -0.223 RESID 102 (L): CA 58.630 58.630 58.128 0.502 RESID 102 (L): CB 41.310 41.310 41.838 -0.528 RESID 103 (V): N 118.520 118.520 117.283 1.237 RESID 103 (V): HA 3.420 3.420 3.727 -0.307 RESID 103 (V): C 177.930 177.930 178.402 -0.472 RESID 103 (V): CA 66.040 66.040 65.898 0.142 RESID 103 (V): CB 31.630 31.630 30.173 1.457 RESID 103 (V): H 8.670 8.670 8.668 0.002 RESID 104 (G): N 109.430 109.430 108.915 0.515 RESID 104 (G): C 174.600 174.600 175.830 -1.230 RESID 104 (G): CA 48.040 48.040 47.149 0.891 RESID 104 (G): H 7.880 7.880 7.958 -0.078 RESID 105 (Y): N 122.270 122.270 124.101 -1.831 RESID 105 (Y): HA 3.880 3.880 4.444 -0.564 RESID 105 (Y): C 176.310 176.310 177.150 -0.840 RESID 105 (Y): CA 64.100 64.100 60.295 3.805 RESID 105 (Y): CB 38.370 38.370 38.757 -0.387 RESID 105 (Y): H 8.170 8.170 8.307 -0.137 RESID 106 (L): N 120.100 120.100 120.821 -0.721 RESID 106 (L): HA 3.740 3.740 3.913 -0.173 RESID 106 (L): C 178.280 178.280 178.746 -0.466 RESID 106 (L): CA 58.630 58.630 57.975 0.655 RESID 106 (L): CB 42.730 42.730 41.726 1.004 RESID 106 (L): H 7.610 7.610 8.364 -0.754 RESID 107 (R): N 116.670 116.670 118.264 -1.594 RESID 107 (R): HA 3.680 3.680 4.165 -0.485 RESID 107 (R): C 179.480 179.480 178.876 0.604 RESID 107 (R): CA 59.580 59.580 56.897 2.683 RESID 107 (R): CB 31.240 31.240 28.933 2.307 RESID 107 (R): H 8.240 8.240 8.034 0.206 RESID 108 (V): N 121.970 121.970 121.670 0.300 RESID 108 (V): HA 3.400 3.400 3.673 -0.273 RESID 108 (V): C 178.440 178.440 177.932 0.508 RESID 108 (V): CA 67.950 67.950 66.737 1.212 RESID 108 (V): CB 30.440 30.440 31.689 -1.249 RESID 108 (V): H 8.200 8.200 8.219 -0.019 RESID 109 (V): N 108.940 108.940 116.133 -7.193 RESID 109 (V): HA 4.240 4.240 3.511 0.729 RESID 109 (V): C 175.070 175.070 177.545 -2.475 RESID 109 (V): CA 62.590 62.590 65.817 -3.227 RESID 109 (V): CB 29.650 29.650 30.271 -0.621 RESID 109 (V): H 7.760 7.760 8.108 -0.348 RESID 110 (D): N 124.670 124.670 120.673 3.997 RESID 110 (D): HA 4.620 4.620 4.281 0.339 RESID 110 (D): C 177.310 177.310 178.222 -0.912 RESID 110 (D): CA 59.980 59.980 57.995 1.986 RESID 110 (D): CB 44.950 44.950 40.817 4.133 RESID 110 (D): H 7.360 7.360 8.108 -0.748 RESID 111 (T): N 102.340 102.340 112.619 -10.279 RESID 111 (T): HA 5.100 5.100 4.365 0.735 RESID 111 (T): C 174.940 174.940 175.710 -0.770 RESID 111 (T): CA 60.650 60.650 64.416 -3.766 RESID 111 (T): CB 69.610 69.610 68.941 0.669 RESID 111 (T): H 6.380 6.380 7.825 -1.445 RESID 112 (D): N 119.750 119.750 123.008 -3.258 RESID 112 (D): HA 3.860 3.860 4.599 -0.739 RESID 112 (D): C 178.850 178.850 177.691 1.159 RESID 112 (D): CA 58.230 58.230 57.040 1.190 RESID 112 (D): CB 39.400 39.400 40.777 -1.377 RESID 112 (D): H 9.050 9.050 8.617 0.433 RESID 113 (L): N 123.910 123.910 121.954 1.956 RESID 113 (L): HA 3.810 3.810 3.975 -0.165 RESID 113 (L): C 182.040 182.040 177.774 4.266 RESID 113 (L): CA 57.320 57.320 58.417 -1.097 RESID 113 (L): CB 40.750 40.750 41.778 -1.028 RESID 113 (L): H 9.710 9.710 7.953 1.757 RESID 114 (L): N 117.640 117.640 114.145 3.495 RESID 114 (L): HA 4.110 4.110 4.504 -0.394 RESID 114 (L): C 179.540 179.540 178.708 0.832 RESID 114 (L): CA 57.560 57.560 56.898 0.662 RESID 114 (L): CB 41.470 41.470 41.090 0.380 RESID 114 (L): H 8.270 8.270 7.633 0.637 RESID 115 (L): N 116.520 116.520 118.073 -1.553 RESID 115 (L): HA 4.140 4.140 4.302 -0.162 RESID 115 (L): C 173.850 173.850 176.751 -2.901 RESID 115 (L): CA 55.420 55.420 55.470 -0.050 RESID 115 (L): CB 44.720 44.720 41.284 3.436 RESID 115 (L): H 8.160 8.160 7.987 0.173 RESID 116 (K): N 114.710 114.710 115.430 -0.720 RESID 116 (K): HA 3.810 3.810 4.099 -0.289 RESID 116 (K): C 176.510 176.510 175.957 0.553 RESID 116 (K): CA 57.200 57.200 56.764 0.436 RESID 116 (K): CB 29.020 29.020 29.812 -0.792 RESID 116 (K): H 7.580 7.580 7.832 -0.252 RESID 117 (V): N 119.050 119.050 119.488 -0.438 RESID 117 (V): HA 3.610 3.610 4.086 -0.476 RESID 117 (V): C 175.860 175.860 176.313 -0.453 RESID 117 (V): CA 63.510 63.510 61.208 2.302 RESID 117 (V): CB 32.350 32.350 32.210 0.140 RESID 117 (V): H 7.980 7.980 8.002 -0.022 RESID 118 (D): N 126.900 126.900 122.925 3.975 RESID 118 (D): HA 4.250 4.250 4.477 -0.227 RESID 118 (D): C 177.700 177.700 177.014 0.686 RESID 118 (D): CA 56.050 56.050 55.739 0.311 RESID 118 (D): CB 42.580 42.580 40.930 1.650 RESID 118 (D): H 8.930 8.930 8.664 0.266 RESID 119 (S): N 124.790 124.790 119.833 4.957 RESID 119 (S): HA 4.070 4.070 4.204 -0.134 RESID 119 (S): C 177.220 177.220 176.172 1.048 RESID 119 (S): CA 61.640 61.640 61.791 -0.151 RESID 119 (S): CB 63.510 63.510 63.235 0.275 RESID 119 (S): H 8.560 8.560 8.830 -0.270 RESID 120 (T): N 119.880 119.880 117.361 2.519 RESID 120 (T): HA 4.190 4.190 4.139 0.051 RESID 120 (T): C 177.120 177.120 176.247 0.873 RESID 120 (T): CA 66.280 66.280 66.329 -0.049 RESID 120 (T): CB 68.420 68.420 68.608 -0.188 RESID 120 (T): H 8.310 8.310 8.193 0.117 RESID 121 (K): N 122.270 122.270 122.478 -0.208 RESID 121 (K): HA 4.120 4.120 4.172 -0.052 RESID 121 (K): C 178.970 178.970 178.530 0.440 RESID 121 (K): CA 59.580 59.580 59.340 0.240 RESID 121 (K): CB 34.250 34.250 32.294 1.956 RESID 121 (K): H 7.700 7.700 8.086 -0.386 RESID 122 (V): N 120.070 120.070 119.850 0.220 RESID 122 (V): HA 3.430 3.430 3.963 -0.533 RESID 122 (V): C 179.860 179.860 177.501 2.359 RESID 122 (V): CA 68.580 68.580 65.494 3.086 RESID 122 (V): CB 32.820 32.820 31.386 1.435 RESID 122 (V): H 7.890 7.890 8.149 -0.259 RESID 123 (D): N 122.270 122.270 121.171 1.099 RESID 123 (D): HA 4.470 4.470 4.379 0.091 RESID 123 (D): C 178.630 178.630 178.441 0.189 RESID 123 (D): CA 57.800 57.800 57.782 0.018 RESID 123 (D): CB 42.020 42.020 41.123 0.897 RESID 123 (D): H 8.270 8.270 8.004 0.266 RESID 124 (E): N 119.600 119.600 119.326 0.274 RESID 124 (E): HA 3.970 3.970 4.036 -0.066 RESID 124 (E): C 179.920 179.920 178.992 0.928 RESID 124 (E): CA 60.060 60.060 59.178 0.882 RESID 124 (E): CB 29.970 29.970 29.377 0.593 RESID 124 (E): H 8.610 8.610 8.477 0.133 RESID 125 (A): N 120.070 120.070 122.107 -2.037 RESID 125 (A): HA 3.830 3.830 4.025 -0.195 RESID 125 (A): C 178.760 178.760 179.578 -0.818 RESID 125 (A): CA 55.380 55.380 54.986 0.395 RESID 125 (A): CB 20.140 20.140 18.363 1.778 RESID 125 (A): H 8.420 8.420 8.368 0.052 RESID 126 (G): N 106.740 106.740 106.036 0.704 RESID 126 (G): C 175.740 175.740 175.967 -0.227 RESID 126 (G): CA 47.290 47.290 46.822 0.468 RESID 126 (G): H 8.200 8.200 8.503 -0.303 RESID 127 (K): N 120.920 120.920 122.084 -1.164 RESID 127 (K): HA 3.930 3.930 4.016 -0.086 RESID 127 (K): C 180.320 180.320 178.668 1.652 RESID 127 (K): CA 60.210 60.210 59.319 0.891 RESID 127 (K): CB 32.980 32.980 32.413 0.567 RESID 127 (K): H 8.000 8.000 8.092 -0.092 RESID 128 (K): N 118.400 118.400 119.262 -0.862 RESID 128 (K): HA 4.170 4.170 4.158 0.012 RESID 128 (K): C 180.030 180.030 179.094 0.936 RESID 128 (K): CA 58.750 58.750 58.914 -0.164 RESID 128 (K): CB 32.270 32.270 32.222 0.048 RESID 128 (K): H 7.170 7.170 7.842 -0.672 RESID 129 (V): N 121.050 121.050 120.549 0.501 RESID 129 (V): HA 3.280 3.280 3.566 -0.286 RESID 129 (V): C 177.120 177.120 177.735 -0.615 RESID 129 (V): CA 67.350 67.350 67.093 0.257 RESID 129 (V): CB 31.630 31.630 31.380 0.250 RESID 129 (V): H 7.980 7.980 8.126 -0.146 RESID 130 (K): N 120.040 120.040 120.103 -0.063 RESID 130 (K): HA 3.700 3.700 3.915 -0.215 RESID 130 (K): C 178.550 178.550 178.715 -0.165 RESID 130 (K): CA 60.330 60.330 60.031 0.299 RESID 130 (K): CB 33.770 33.770 32.312 1.458 RESID 130 (K): H 8.910 8.910 8.482 0.428 RESID 131 (A): N 119.570 119.570 121.952 -2.382 RESID 131 (A): HA 4.220 4.220 4.041 0.179 RESID 131 (A): C 180.520 180.520 179.417 1.103 RESID 131 (A): CA 55.220 55.220 55.146 0.074 RESID 131 (A): CB 18.470 18.470 18.190 0.280 RESID 131 (A): H 7.920 7.920 8.183 -0.263 RESID 132 (Y): N 120.510 120.510 120.422 0.088 RESID 132 (Y): HA 4.460 4.460 4.181 0.279 RESID 132 (Y): C 176.510 176.510 177.829 -1.319 RESID 132 (Y): CA 61.640 61.640 61.741 -0.101 RESID 132 (Y): CB 38.690 38.690 38.607 0.083 RESID 132 (Y): H 7.930 7.930 8.102 -0.172 RESID 133 (L): N 117.290 117.290 118.797 -1.507 RESID 133 (L): HA 3.840 3.840 3.515 0.325 RESID 133 (L): C 178.610 178.610 179.222 -0.612 RESID 133 (L): CA 57.720 57.720 58.007 -0.287 RESID 133 (L): CB 40.430 40.430 41.660 -1.230 RESID 133 (L): H 8.240 8.240 8.643 -0.403 RESID 134 (E): N 119.140 119.140 118.894 0.246 RESID 134 (E): HA 3.860 3.860 4.220 -0.360 RESID 134 (E): C 180.200 180.200 178.759 1.441 RESID 134 (E): CA 59.940 59.940 58.592 1.348 RESID 134 (E): CB 29.810 29.810 29.497 0.313 RESID 134 (E): H 8.370 8.370 8.634 -0.264 RESID 135 (K): N 121.390 121.390 120.526 0.864 RESID 135 (K): HA 4.000 4.000 4.082 -0.082 RESID 135 (K): C 179.080 179.080 178.441 0.639 RESID 135 (K): CA 59.620 59.620 59.012 0.608 RESID 135 (K): CB 32.270 32.270 32.499 -0.229 RESID 135 (K): H 7.820 7.820 7.607 0.213 RESID 136 (I): N 110.310 110.310 111.466 -1.156 RESID 136 (I): HA 4.300 4.300 4.057 0.243 RESID 136 (I): C 175.520 175.520 176.646 -1.126 RESID 136 (I): CA 62.430 62.430 61.621 0.809 RESID 136 (I): CB 37.980 37.980 38.657 -0.677 RESID 136 (I): H 7.380 7.380 7.592 -0.212 RESID 137 (G): N 106.680 106.680 108.575 -1.895 RESID 137 (G): C 174.160 174.160 173.467 0.693 RESID 137 (G): CA 45.470 45.470 44.652 0.818 RESID 137 (G): H 7.470 7.470 7.953 -0.483 RESID 138 (I): N 124.310 124.310 120.927 3.383 RESID 138 (I): HA 4.200 4.200 4.350 -0.150 RESID 138 (I): C 174.190 174.190 175.300 -1.110 RESID 138 (I): CA 59.380 59.380 58.438 0.942 RESID 138 (I): CB 37.340 37.340 37.499 -0.159 RESID 138 (I): H 8.530 8.530 8.297 0.233 RESID 139 (R): N 125.490 125.490 128.705 -3.215 RESID 139 (R): HA 4.620 4.620 4.439 0.181 RESID 139 (R): C 175.750 175.750 176.098 -0.348 RESID 139 (R): CA 54.660 54.660 55.151 -0.491 RESID 139 (R): CB 33.140 33.140 31.140 2.000 RESID 139 (R): H 8.240 8.240 8.478 -0.238 RESID 140 (G): N 104.750 104.750 110.361 -5.611 RESID 140 (G): C 172.920 172.920 173.185 -0.265 RESID 140 (G): CA 45.430 45.430 44.854 0.576 RESID 140 (G): H 7.900 7.900 7.991 -0.091 RESID 141 (D): HA 4.510 4.510 4.416 0.094 RESID 141 (D): C 175.060 175.060 176.752 -1.692 RESID 141 (D): CA 56.170 56.170 56.462 -0.292 RESID 141 (D): CB 40.830 40.830 41.379 -0.549 RESID 142 (S): N 110.240 110.240 108.713 1.527 RESID 142 (S): HA 4.740 4.740 4.549 0.191 RESID 142 (S): C 175.110 175.110 173.964 1.146 RESID 142 (S): CA 55.700 55.700 56.684 -0.985 RESID 142 (S): CB 67.390 67.390 64.084 3.306 RESID 142 (S): H 7.560 7.560 7.453 0.107 RESID 143 (V): N 122.950 122.950 120.177 2.773 RESID 143 (V): HA 3.730 3.730 3.775 -0.045 RESID 143 (V): C 176.230 176.230 177.167 -0.937 RESID 143 (V): CA 66.640 66.640 65.998 0.642 RESID 143 (V): CB 31.240 31.240 31.924 -0.683 RESID 143 (V): H 9.470 9.470 8.863 0.607 RESID 144 (E): N 121.390 121.390 121.169 0.221 RESID 144 (E): HA 3.640 3.640 3.966 -0.326 RESID 144 (E): C 176.880 176.880 178.046 -1.166 RESID 144 (E): CA 63.310 63.310 59.560 3.750 RESID 144 (E): CB 28.070 28.070 29.227 -1.157 RESID 144 (E): H 9.640 9.640 8.623 1.017 RESID 145 (A): N 118.770 118.770 121.550 -2.780 RESID 145 (A): HA 4.260 4.260 4.238 0.022 RESID 145 (A): C 180.350 180.350 179.698 0.652 RESID 145 (A): CA 54.780 54.780 54.526 0.253 RESID 145 (A): CB 19.190 19.190 18.127 1.063 RESID 145 (A): H 7.860 7.860 7.601 0.259 RESID 146 (A): N 120.920 120.920 122.667 -1.747 RESID 146 (A): HA 4.140 4.140 4.033 0.107 RESID 146 (A): C 179.150 179.150 179.288 -0.138 RESID 146 (A): CA 55.260 55.260 54.893 0.367 RESID 146 (A): CB 18.790 18.790 18.617 0.173 RESID 146 (A): H 8.110 8.110 8.407 -0.297 RESID 147 (L): N 118.810 118.810 119.393 -0.583 RESID 147 (L): HA 3.880 3.880 4.019 -0.139 RESID 147 (L): C 179.080 179.080 178.831 0.249 RESID 147 (L): CA 58.390 58.390 57.986 0.404 RESID 147 (L): CB 42.260 42.260 41.206 1.054 RESID 147 (L): H 8.360 8.360 8.564 -0.204 RESID 148 (D): N 121.620 121.620 120.123 1.497 RESID 148 (D): HA 4.520 4.520 4.184 0.336 RESID 148 (D): C 178.800 178.800 177.949 0.851 RESID 148 (D): CA 58.390 58.390 58.095 0.295 RESID 148 (D): CB 40.750 40.750 40.870 -0.120 RESID 148 (D): H 8.770 8.770 8.457 0.313 RESID 149 (N): N 118.630 118.630 118.332 0.298 RESID 149 (N): HA 4.570 4.570 4.478 0.092 RESID 149 (N): C 177.970 177.970 177.719 0.251 RESID 149 (N): CA 56.010 56.010 56.004 0.006 RESID 149 (N): CB 38.610 38.610 38.540 0.070 RESID 149 (N): H 7.960 7.960 7.821 0.139 RESID 150 (L): N 120.030 120.030 120.947 -0.917 RESID 150 (L): HA 4.060 4.060 3.881 0.179 RESID 150 (L): C 177.790 177.790 179.188 -1.398 RESID 150 (L): CA 58.870 58.870 58.032 0.838 RESID 150 (L): CB 41.860 41.860 41.743 0.117 RESID 150 (L): H 8.230 8.230 8.517 -0.287 RESID 151 (M): N 115.820 115.820 118.443 -2.623 RESID 151 (M): HA 4.390 4.390 4.194 0.196 RESID 151 (M): C 179.760 179.760 179.037 0.723 RESID 151 (M): CA 57.400 57.400 58.061 -0.661 RESID 151 (M): CB 31.080 31.080 31.392 -0.312 RESID 151 (M): H 8.800 8.800 8.536 0.264 RESID 152 (I): N 120.330 120.330 119.514 0.816 RESID 152 (I): HA 3.840 3.840 3.738 0.102 RESID 152 (I): C 178.660 178.660 178.384 0.276 RESID 152 (I): CA 65.800 65.800 64.266 1.534 RESID 152 (I): CB 38.450 38.450 36.229 2.221 RESID 152 (I): H 8.540 8.540 8.448 0.092 RESID 153 (K): N 118.930 118.930 119.782 -0.852 RESID 153 (K): HA 4.200 4.200 4.093 0.107 RESID 153 (K): C 179.650 179.650 179.776 -0.126 RESID 153 (K): CA 59.980 59.980 58.777 1.203 RESID 153 (K): CB 33.540 33.540 32.118 1.422 RESID 153 (K): H 7.510 7.510 8.142 -0.632 RESID 154 (V): N 119.810 119.810 120.437 -0.627 RESID 154 (V): HA 3.630 3.630 3.617 0.013 RESID 154 (V): C 178.350 178.350 178.053 0.297 RESID 154 (V): CA 67.230 67.230 66.776 0.454 RESID 154 (V): CB 32.740 32.740 31.828 0.912 RESID 154 (V): H 8.740 8.740 8.540 0.200 RESID 155 (Y): N 118.370 118.370 118.049 0.321 RESID 155 (Y): HA 4.270 4.270 4.205 0.065 RESID 155 (Y): C 178.580 178.580 178.143 0.437 RESID 155 (Y): CA 62.910 62.910 61.548 1.362 RESID 155 (Y): CB 37.980 37.980 37.387 0.593 RESID 155 (Y): H 8.520 8.520 8.292 0.228 RESID 156 (E): N 119.900 119.900 121.055 -1.155 RESID 156 (E): HA 4.180 4.180 4.091 0.089 RESID 156 (E): C 179.270 179.270 178.802 0.468 RESID 156 (E): CA 59.380 59.380 59.796 -0.416 RESID 156 (E): CB 30.210 30.210 29.565 0.645 RESID 156 (E): H 8.250 8.250 8.488 -0.238 RESID 157 (I): N 119.510 119.510 117.521 1.989 RESID 157 (I): HA 4.080 4.080 3.948 0.132 RESID 157 (I): C 177.890 177.890 178.011 -0.121 RESID 157 (I): CA 63.310 63.310 63.149 0.161 RESID 157 (I): CB 38.210 38.210 37.299 0.911 RESID 157 (I): H 7.630 7.630 7.767 -0.137 RESID 158 (T): N 114.240 114.240 114.671 -0.431 RESID 158 (T): HA 4.130 4.130 4.106 0.024 RESID 158 (T): C 175.530 175.530 175.979 -0.449 RESID 158 (T): CA 64.460 64.460 65.523 -1.063 RESID 158 (T): CB 69.610 69.610 69.021 0.589 RESID 158 (T): H 7.770 7.770 8.243 -0.473 RESID 159 (K): N 120.280 120.280 117.126 3.154 RESID 159 (K): HA 4.310 4.310 4.560 -0.250 RESID 159 (K): C 177.420 177.420 176.966 0.454 RESID 159 (K): CA 57.400 57.400 56.007 1.393 RESID 159 (K): CB 33.220 33.220 33.803 -0.583 RESID 159 (K): H 7.890 7.890 8.065 -0.175 RESID 160 (G): N 107.910 107.910 109.276 -1.366 RESID 160 (G): C 174.430 174.430 174.742 -0.312 RESID 160 (G): CA 45.980 45.980 45.715 0.265 RESID 160 (G): H 7.930 7.930 8.274 -0.344 RESID 161 (T): N 113.570 113.570 116.271 -2.701 RESID 161 (T): HA 4.390 4.390 4.297 0.093 RESID 161 (T): C 174.790 174.790 174.088 0.702 RESID 161 (T): CA 61.960 61.960 62.539 -0.579 RESID 161 (T): CB 70.010 70.010 69.990 0.021 RESID 161 (T): H 7.970 7.970 7.455 0.515 RESID 162 (V): N 121.980 121.980 119.517 2.463 RESID 162 (V): HA 4.120 4.120 4.271 -0.151 RESID 162 (V): C 176.300 176.300 175.614 0.686 RESID 162 (V): CA 62.830 62.830 60.351 2.479 RESID 162 (V): CB 33.060 33.060 32.826 0.234 RESID 162 (V): H 8.130 8.130 7.993 0.137 RESID 163 (E): N 124.140 124.140 122.096 2.044 RESID 163 (E): HA 4.310 4.310 4.219 0.091 RESID 163 (E): C 176.870 176.870 176.447 0.423 RESID 163 (E): CA 57.080 57.080 57.042 0.038 RESID 163 (E): CB 30.440 30.440 30.337 0.103 RESID 163 (E): H 8.490 8.490 8.492 -0.002 RESID 164 (S): N 116.800 116.800 121.169 -4.369 RESID 164 (S): HA 4.430 4.430 4.458 -0.028 RESID 164 (S): C 174.940 174.940 174.113 0.827 RESID 164 (S): CA 59.070 59.070 60.035 -0.965 RESID 164 (S): CB 64.220 64.220 63.548 0.672 RESID 164 (S): H 8.300 8.300 8.592 -0.292 RESID 165 (S): C 174.660 174.660 173.070 1.590 RESID 165 (S): CA 58.870 58.870 58.317 0.553 RESID 165 (S): CB 64.060 64.060 65.005 -0.945 RESID 166 (A): N 125.490 125.490 124.515 0.975 RESID 166 (A): HA 4.350 4.350 4.682 -0.332 RESID 166 (A): C 177.780 177.780 177.873 -0.093 RESID 166 (A): CA 53.000 53.000 52.303 0.697 RESID 166 (A): CB 19.340 19.340 20.722 -1.382 RESID 166 (A): H 8.180 8.180 8.597 -0.417 RESID 167 (Q): N 118.690 118.690 116.441 2.249 RESID 167 (Q): HA 4.340 4.340 3.950 0.390 RESID 167 (Q): C 176.680 176.680 174.720 1.960 RESID 167 (Q): CA 56.250 56.250 57.522 -1.272 RESID 167 (Q): CB 29.650 29.650 26.638 3.012 RESID 167 (Q): H 8.170 8.170 8.810 -0.640 RESID 168 (G): N 109.670 109.670 109.621 0.049 RESID 168 (G): C 174.460 174.460 173.881 0.579 RESID 168 (G): CA 45.670 45.670 44.115 1.555 RESID 168 (G): H 8.250 8.250 8.005 0.245 RESID 169 (T): N 112.660 112.660 113.236 -0.576 RESID 169 (T): HA 4.360 4.360 4.420 -0.060 RESID 169 (T): C 174.720 174.720 174.495 0.225 RESID 169 (T): CA 62.080 62.080 61.730 0.350 RESID 169 (T): CB 69.930 69.930 70.240 -0.311 RESID 169 (T): H 8.070 8.070 8.039 0.031 RESID 170 (D): N 123.090 123.090 121.777 1.313 RESID 170 (D): HA 4.700 4.700 4.709 -0.009 RESID 170 (D): C 176.130 176.130 175.747 0.383 RESID 170 (D): CA 54.780 54.780 53.529 1.251 RESID 170 (D): CB 42.260 42.260 42.145 0.115 RESID 170 (D): H 8.170 8.170 8.240 -0.070 RESID 171 (S): N 117.110 117.110 112.897 4.213 RESID 171 (S): HA 4.430 4.430 4.506 -0.076 RESID 171 (S): C 174.770 174.770 174.217 0.553 RESID 171 (S): CA 57.960 57.960 57.571 0.389 RESID 171 (S): CB 64.940 64.940 64.909 0.031 RESID 171 (S): H 8.450 8.450 7.977 0.473 RESID 172 (E): N 122.970 122.970 122.906 0.064 RESID 172 (E): HA 4.030 4.030 4.039 -0.009 RESID 172 (E): C 178.860 178.860 177.923 0.937 RESID 172 (E): CA 59.700 59.700 60.699 -0.999 RESID 172 (E): CB 29.650 29.650 29.681 -0.031 RESID 172 (E): H 8.830 8.830 8.965 -0.135 RESID 173 (E): N 119.750 119.750 117.718 2.032 RESID 173 (E): HA 3.980 3.980 4.167 -0.187 RESID 173 (E): C 178.920 178.920 178.292 0.628 RESID 173 (E): CA 60.060 60.060 58.564 1.496 RESID 173 (E): CB 29.730 29.730 28.602 1.128 RESID 173 (E): H 8.580 8.580 8.753 -0.173 RESID 174 (L): N 121.860 121.860 120.664 1.196 RESID 174 (L): HA 4.180 4.180 4.082 0.098 RESID 174 (L): C 178.210 178.210 179.084 -0.874 RESID 174 (L): CA 57.880 57.880 57.092 0.788 RESID 174 (L): CB 41.150 41.150 41.605 -0.455 RESID 174 (L): H 7.920 7.920 7.623 0.297 RESID 175 (K): N 118.740 118.740 118.609 0.131 RESID 175 (K): HA 3.780 3.780 4.055 -0.275 RESID 175 (K): C 178.700 178.700 179.170 -0.470 RESID 175 (K): CA 61.170 61.170 59.585 1.585 RESID 175 (K): CB 32.430 32.430 32.157 0.273 RESID 175 (K): H 8.340 8.340 8.157 0.183 RESID 176 (T): N 113.820 113.820 117.308 -3.488 RESID 176 (T): HA 3.840 3.840 4.046 -0.206 RESID 176 (T): C 176.620 176.620 175.836 0.784 RESID 176 (T): CA 66.910 66.910 66.808 0.102 RESID 176 (T): CB 69.610 69.610 68.819 0.791 RESID 176 (T): H 7.950 7.950 8.288 -0.338 RESID 177 (L): N 124.380 124.380 123.396 0.984 RESID 177 (L): HA 3.830 3.830 4.239 -0.409 RESID 177 (L): C 177.790 177.790 177.773 0.017 RESID 177 (L): CA 57.990 57.990 57.896 0.094 RESID 177 (L): CB 42.580 42.580 41.347 1.233 RESID 177 (L): H 7.480 7.480 7.975 -0.495 RESID 178 (L): N 117.230 117.230 118.662 -1.432 RESID 178 (L): HA 3.840 3.840 3.888 -0.048 RESID 178 (L): C 179.540 179.540 179.366 0.174 RESID 178 (L): CA 58.390 58.390 57.549 0.841 RESID 178 (L): CB 42.340 42.340 41.205 1.135 RESID 178 (L): H 8.670 8.670 7.954 0.716 RESID 179 (L): N 119.230 119.230 122.132 -2.902 RESID 179 (L): HA 4.080 4.080 4.281 -0.201 RESID 179 (L): C 179.310 179.310 178.564 0.746 RESID 179 (L): CA 58.390 58.390 57.605 0.785 RESID 179 (L): CB 42.020 42.020 41.678 0.342 RESID 179 (L): H 7.940 7.940 8.184 -0.244 RESID 180 (K): N 121.910 121.910 120.275 1.635 RESID 180 (K): HA 4.190 4.190 4.005 0.185 RESID 180 (K): C 178.740 178.740 179.062 -0.322 RESID 180 (K): CA 59.180 59.180 59.964 -0.784 RESID 180 (K): CB 31.870 31.870 32.247 -0.377 RESID 180 (K): H 7.420 7.420 7.992 -0.572 RESID 181 (F): N 118.220 118.220 118.597 -0.377 RESID 181 (F): HA 4.750 4.750 4.213 0.537 RESID 181 (F): C 178.520 178.520 177.952 0.568 RESID 181 (F): CA 57.080 57.080 60.793 -3.713 RESID 181 (F): CB 37.980 37.980 38.517 -0.537 RESID 181 (F): H 9.000 9.000 8.558 0.442 RESID 182 (S): N 113.300 113.300 115.074 -1.774 RESID 182 (S): HA 3.930 3.930 4.086 -0.156 RESID 182 (S): C 177.080 177.080 177.063 0.017 RESID 182 (S): CA 62.000 62.000 62.235 -0.235 RESID 182 (S): CB 63.510 63.510 62.838 0.672 RESID 182 (S): H 8.620 8.620 8.762 -0.142 RESID 183 (E): N 121.540 121.540 121.964 -0.424 RESID 183 (E): HA 4.070 4.070 4.224 -0.154 RESID 183 (E): C 179.860 179.860 178.812 1.048 RESID 183 (E): CA 59.780 59.780 58.678 1.102 RESID 183 (E): CB 29.890 29.890 29.255 0.635 RESID 183 (E): H 8.250 8.250 8.413 -0.163 RESID 184 (D): N 121.740 121.740 121.210 0.530 RESID 184 (D): HA 4.510 4.510 4.422 0.088 RESID 184 (D): C 179.570 179.570 178.354 1.216 RESID 184 (D): CA 57.560 57.560 57.395 0.165 RESID 184 (D): CB 40.990 40.990 41.011 -0.021 RESID 184 (D): H 8.840 8.840 8.425 0.415 RESID 185 (L): N 121.420 121.420 121.412 0.008 RESID 185 (L): HA 4.130 4.130 4.069 0.061 RESID 185 (L): C 178.840 178.840 178.548 0.292 RESID 185 (L): CA 58.230 58.230 57.848 0.382 RESID 185 (L): CB 42.650 42.650 41.871 0.779 RESID 185 (L): H 8.350 8.350 8.018 0.332 RESID 186 (K): N 119.640 119.640 119.347 0.293 RESID 186 (K): HA 4.120 4.120 3.947 0.173 RESID 186 (K): C 178.820 178.820 178.623 0.197 RESID 186 (K): CA 59.740 59.740 59.224 0.516 RESID 186 (K): CB 32.510 32.510 32.066 0.444 RESID 186 (K): H 8.220 8.220 8.121 0.099 RESID 187 (A): N 120.160 120.160 121.530 -1.370 RESID 187 (A): HA 4.160 4.160 4.098 0.062 RESID 187 (A): C 180.450 180.450 179.768 0.682 RESID 187 (A): CA 55.140 55.140 55.279 -0.140 RESID 187 (A): CB 18.470 18.470 18.163 0.307 RESID 187 (A): H 8.010 8.010 7.962 0.048 RESID 188 (E): N 117.930 117.930 118.692 -0.762 RESID 188 (E): HA 4.180 4.180 3.949 0.231 RESID 188 (E): C 178.780 178.780 178.386 0.394 RESID 188 (E): CA 58.830 58.830 59.031 -0.200 RESID 188 (E): CB 29.970 29.970 29.419 0.551 RESID 188 (E): H 7.640 7.640 8.439 -0.799 RESID 189 (Q): N 117.230 117.230 120.341 -3.111 RESID 189 (Q): HA 4.230 4.230 3.284 0.946 RESID 189 (Q): C 179.190 179.190 177.915 1.275 RESID 189 (Q): CA 59.740 59.740 58.955 0.786 RESID 189 (Q): CB 29.650 29.650 28.558 1.091 RESID 189 (Q): H 8.280 8.280 8.062 0.218 RESID 190 (E): N 118.340 118.340 119.369 -1.029 RESID 190 (E): HA 4.120 4.120 3.940 0.180 RESID 190 (E): C 178.210 178.210 178.981 -0.771 RESID 190 (E): CA 58.750 58.750 58.808 -0.058 RESID 190 (E): CB 29.970 29.970 29.277 0.692 RESID 190 (E): H 8.250 8.250 7.927 0.323 RESID 191 (L): N 118.930 118.930 122.465 -3.535 RESID 191 (L): HA 4.090 4.090 3.865 0.225 RESID 191 (L): C 178.500 178.500 178.317 0.183 RESID 191 (L): CA 57.000 57.000 58.178 -1.178 RESID 191 (L): CB 42.500 42.500 41.712 0.788 RESID 191 (L): H 7.530 7.530 8.179 -0.649 RESID 192 (H): N 115.650 115.650 118.022 -2.372 RESID 192 (H): HA 4.720 4.720 4.670 0.050 RESID 192 (H): C 176.090 176.090 177.629 -1.539 RESID 192 (H): CA 56.690 56.690 59.052 -2.362 RESID 192 (H): CB 30.760 30.760 29.808 0.952 RESID 192 (H): H 7.450 7.450 8.543 -1.093 RESID 193 (S): N 115.480 115.480 115.678 -0.198 RESID 193 (S): HA 4.310 4.310 4.351 -0.041 RESID 193 (S): CA 60.180 60.180 61.964 -1.784 RESID 193 (S): CB 64.060 64.060 62.662 1.398 RESID 193 (S): H 8.020 8.020 8.175 -0.155 RESID 194 (E): C 177.410 177.410 179.203 -1.793 RESID 194 (E): CA 57.840 57.840 58.642 -0.802 RESID 194 (E): CB 29.890 29.890 29.435 0.455 RESID 195 (A): N 122.910 122.910 123.340 -0.430 RESID 195 (A): HA 4.190 4.190 4.053 0.137 RESID 195 (A): C 178.610 178.610 179.290 -0.680 RESID 195 (A): CA 53.790 53.790 54.982 -1.192 RESID 195 (A): CB 19.260 19.260 18.709 0.551 RESID 195 (A): H 8.020 8.020 8.218 -0.198 RESID 196 (K): N 117.770 117.770 114.202 3.568 RESID 196 (K): HA 4.260 4.260 4.516 -0.256 RESID 196 (K): C 177.400 177.400 176.345 1.055 RESID 196 (K): CA 57.000 57.000 54.850 2.150 RESID 196 (K): CB 32.740 32.740 33.226 -0.486 RESID 196 (K): H 7.990 7.990 8.045 -0.055 RESID 197 (G): N 109.010 109.010 108.710 0.300 RESID 197 (G): C 175.770 175.770 175.535 0.235 RESID 197 (G): CA 46.100 46.100 45.095 1.005 RESID 197 (G): H 8.220 8.220 7.658 0.562 RESID 198 (G): N 109.150 109.150 112.056 -2.906 RESID 198 (G): C 174.760 174.760 175.312 -0.552 RESID 198 (G): CA 46.930 46.930 47.106 -0.176 RESID 198 (G): H 8.210 8.210 8.825 -0.615 RESID 199 (E): N 121.560 121.560 121.576 -0.016 RESID 199 (E): HA 4.020 4.020 3.944 0.076 RESID 199 (E): C 178.500 178.500 178.294 0.206 RESID 199 (E): CA 59.900 59.900 59.259 0.641 RESID 199 (E): CB 29.570 29.570 28.558 1.012 RESID 199 (E): H 8.510 8.510 8.692 -0.182 RESID 200 (A): N 122.390 122.390 123.472 -1.082 RESID 200 (A): HA 4.200 4.200 4.154 0.046 RESID 200 (A): C 180.360 180.360 179.583 0.777 RESID 200 (A): CA 54.780 54.780 54.466 0.314 RESID 200 (A): CB 18.390 18.390 18.290 0.100 RESID 200 (A): H 8.190 8.190 7.701 0.489 RESID 201 (L): N 120.800 120.800 120.892 -0.092 RESID 201 (L): HA 4.210 4.210 4.057 0.153 RESID 201 (L): C 179.270 179.270 178.587 0.683 RESID 201 (L): CA 57.680 57.680 57.945 -0.265 RESID 201 (L): CB 42.180 42.180 41.916 0.264 RESID 201 (L): H 7.720 7.720 8.379 -0.659 RESID 202 (L): N 120.680 120.680 119.271 1.409 RESID 202 (L): HA 3.980 3.980 3.999 -0.019 RESID 202 (L): C 179.030 179.030 178.512 0.518 RESID 202 (L): CA 58.430 58.430 57.374 1.056 RESID 202 (L): CB 41.620 41.620 41.186 0.434 RESID 202 (L): H 8.470 8.470 8.577 -0.107 RESID 203 (S): N 113.290 113.290 115.730 -2.440 RESID 203 (S): HA 4.180 4.180 4.112 0.068 RESID 203 (S): C 177.300 177.300 176.797 0.503 RESID 203 (S): CA 62.080 62.080 62.631 -0.551 RESID 203 (S): CB 63.030 63.030 62.753 0.277 RESID 203 (S): H 8.210 8.210 8.317 -0.107 RESID 204 (S): N 117.500 117.500 119.174 -1.674 RESID 204 (S): HA 4.050 4.050 4.182 -0.132 RESID 204 (S): C 177.570 177.570 176.511 1.059 RESID 204 (S): CA 61.880 61.880 61.699 0.181 RESID 204 (S): CB 63.510 63.510 62.804 0.706 RESID 204 (S): H 7.730 7.730 8.049 -0.319 RESID 205 (M): N 122.500 122.500 121.627 0.873 RESID 205 (M): HA 4.140 4.140 4.001 0.139 RESID 205 (M): C 177.680 177.680 178.484 -0.804 RESID 205 (M): CA 60.140 60.140 59.597 0.542 RESID 205 (M): CB 33.460 33.460 32.385 1.075 RESID 205 (M): H 8.170 8.170 8.580 -0.410 RESID 206 (K): N 121.410 121.410 119.248 2.162 RESID 206 (K): HA 3.750 3.750 3.902 -0.152 RESID 206 (K): C 178.780 178.780 179.141 -0.361 RESID 206 (K): CA 60.330 60.330 60.060 0.270 RESID 206 (K): CB 32.270 32.270 32.434 -0.164 RESID 206 (K): H 8.810 8.810 8.321 0.489 RESID 207 (T): N 116.580 116.580 116.998 -0.418 RESID 207 (T): HA 4.060 4.060 3.951 0.109 RESID 207 (T): C 176.730 176.730 176.920 -0.190 RESID 207 (T): CA 67.150 67.150 66.953 0.198 RESID 207 (T): CB 69.220 69.220 68.720 0.500 RESID 207 (T): H 7.930 7.930 8.107 -0.177 RESID 208 (Q): N 121.390 121.390 119.669 1.721 RESID 208 (Q): HA 4.060 4.060 3.990 0.070 RESID 208 (Q): C 178.550 178.550 178.141 0.409 RESID 208 (Q): CA 59.300 59.300 59.408 -0.108 RESID 208 (Q): CB 28.860 28.860 28.763 0.097 RESID 208 (Q): H 7.600 7.600 8.283 -0.683 RESID 209 (H): N 122.360 122.360 119.242 3.118 RESID 209 (H): HA 3.830 3.830 4.334 -0.504 RESID 209 (H): C 176.390 176.390 177.161 -0.771 RESID 209 (H): CA 61.720 61.720 59.537 2.183 RESID 209 (H): CB 29.100 29.100 30.381 -1.281 RESID 209 (H): H 8.980 8.980 8.377 0.603 RESID 210 (D): N 120.740 120.740 120.998 -0.258 RESID 210 (D): HA 4.350 4.350 4.295 0.055 RESID 210 (D): C 179.490 179.490 178.028 1.462 RESID 210 (D): CA 57.920 57.920 57.728 0.192 RESID 210 (D): CB 40.590 40.590 40.811 -0.221 RESID 210 (D): H 8.770 8.770 8.369 0.401 RESID 211 (E): N 119.010 119.010 120.281 -1.271 RESID 211 (E): HA 3.970 3.970 3.980 -0.010 RESID 211 (E): C 179.070 179.070 178.894 0.176 RESID 211 (E): CA 59.300 59.300 59.195 0.105 RESID 211 (E): CB 29.490 29.490 29.368 0.122 RESID 211 (E): H 7.850 7.850 8.146 -0.296 RESID 212 (L): N 122.500 122.500 119.629 2.871 RESID 212 (L): HA 4.070 4.070 3.977 0.093 RESID 212 (L): C 179.340 179.340 179.291 0.049 RESID 212 (L): CA 58.390 58.390 58.332 0.058 RESID 212 (L): CB 42.180 42.180 41.757 0.423 RESID 212 (L): H 8.070 8.070 7.944 0.126 RESID 213 (L): N 118.110 118.110 118.300 -0.190 RESID 213 (L): HA 4.200 4.200 3.583 0.617 RESID 213 (L): C 179.610 179.610 178.924 0.686 RESID 213 (L): CA 58.750 58.750 58.038 0.712 RESID 213 (L): CB 41.230 41.230 41.086 0.144 RESID 213 (L): H 8.370 8.370 7.863 0.507 RESID 214 (K): N 117.290 117.290 120.226 -2.936 RESID 214 (K): HA 3.830 3.830 3.828 0.002 RESID 214 (K): C 179.900 179.900 178.764 1.136 RESID 214 (K): CA 60.330 60.330 59.970 0.360 RESID 214 (K): CB 32.350 32.350 32.286 0.064 RESID 214 (K): H 7.560 7.560 8.532 -0.972 RESID 215 (K): N 120.330 120.330 118.793 1.537 RESID 215 (K): HA 4.020 4.020 4.052 -0.032 RESID 215 (K): C 180.550 180.550 179.437 1.113 RESID 215 (K): CA 60.100 60.100 59.367 0.733 RESID 215 (K): CB 32.740 32.740 32.348 0.392 RESID 215 (K): H 7.830 7.830 7.920 -0.090 RESID 216 (F): N 117.370 117.370 118.226 -0.856 RESID 216 (F): HA 4.080 4.080 4.181 -0.101 RESID 216 (F): C 178.200 178.200 177.499 0.701 RESID 216 (F): CA 62.120 62.120 61.125 0.995 RESID 216 (F): CB 39.720 39.720 38.248 1.472 RESID 216 (F): H 8.010 8.010 8.437 -0.427 RESID 217 (A): N 118.990 118.990 120.285 -1.295 RESID 217 (A): HA 4.110 4.110 4.386 -0.276 RESID 217 (A): C 177.330 177.330 178.046 -0.716 RESID 217 (A): CA 53.750 53.750 52.864 0.886 RESID 217 (A): CB 17.600 17.600 18.734 -1.134 RESID 217 (A): H 7.720 7.720 7.968 -0.248 RESID 218 (A): N 118.690 118.690 120.954 -2.264 RESID 218 (A): HA 4.360 4.360 4.360 -0.000 RESID 218 (A): C 177.930 177.930 177.694 0.236 RESID 218 (A): CA 52.090 52.090 52.892 -0.803 RESID 218 (A): CB 19.740 19.740 19.705 0.035 RESID 218 (A): H 7.280 7.280 7.769 -0.489 RESID 219 (L): N 119.980 119.980 121.152 -1.172 RESID 219 (L): HA 4.270 4.270 4.479 -0.209 RESID 219 (L): C 176.150 176.150 174.978 1.172 RESID 219 (L): CA 56.170 56.170 54.576 1.594 RESID 219 (L): CB 42.810 42.810 43.583 -0.773 RESID 219 (L): H 7.050 7.050 7.713 -0.663 RESID 220 (T): N 112.070 112.070 116.902 -4.832 RESID 220 (T): HA 4.700 4.700 4.803 -0.103 RESID 220 (T): C 173.400 173.400 173.026 0.374 RESID 220 (T): CA 58.190 58.190 58.569 -0.379 RESID 220 (T): CB 70.960 70.960 69.013 1.947 RESID 220 (T): H 8.040 8.040 8.017 0.023 RESID 221 (P): HA 4.710 4.710 4.634 0.076 RESID 221 (P): C 176.720 176.720 175.565 1.155 RESID 221 (P): CA 62.910 62.910 62.551 0.359 RESID 221 (P): CB 34.250 34.250 32.797 1.453 RESID 222 (T): N 120.460 120.460 114.323 6.137 RESID 222 (T): HA 4.250 4.250 4.410 -0.160 RESID 222 (T): C 175.190 175.190 174.617 0.573 RESID 222 (T): CA 64.650 64.650 60.664 3.986 RESID 222 (T): CB 70.410 70.410 70.087 0.323 RESID 222 (T): H 8.530 8.530 8.091 0.439 RESID 223 (F): N 122.260 122.260 123.302 -1.042 RESID 223 (F): HA 4.990 4.990 4.938 0.052 RESID 223 (F): C 172.560 172.560 174.606 -2.046 RESID 223 (F): CA 56.770 56.770 56.447 0.323 RESID 223 (F): CB 40.590 40.590 39.388 1.202 RESID 223 (F): H 8.950 8.950 8.010 0.940 RESID 224 (L): N 123.440 123.440 121.204 2.236 RESID 224 (L): HA 4.670 4.670 4.582 0.088 RESID 224 (L): C 175.090 175.090 177.004 -1.914 RESID 224 (L): CA 54.030 54.030 54.147 -0.117 RESID 224 (L): CB 46.300 46.300 43.395 2.905 RESID 224 (L): H 7.210 7.210 7.085 0.125 RESID 225 (T): N 113.010 113.010 112.197 0.813 RESID 225 (T): HA 4.790 4.790 4.593 0.197 RESID 225 (T): C 176.130 176.130 174.077 2.053 RESID 225 (T): CA 59.860 59.860 60.623 -0.763 RESID 225 (T): CB 72.860 72.860 70.528 2.332 RESID 225 (T): H 9.200 9.200 8.171 1.029 RESID 226 (S): N 115.350 115.350 116.056 -0.706 RESID 226 (S): C 177.410 177.410 176.267 1.143 RESID 226 (S): CA 57.400 57.400 58.091 -0.691 RESID 226 (S): CB 66.200 66.200 63.653 2.547 RESID 226 (S): H 8.830 8.830 8.477 0.353 RESID 227 (E): N 121.200 121.200 120.633 0.567 RESID 227 (E): HA 4.020 4.020 4.124 -0.104 RESID 227 (E): C 177.680 177.680 176.721 0.959 RESID 227 (E): CA 59.500 59.500 58.629 0.871 RESID 227 (E): CB 29.570 29.570 29.127 0.443 RESID 227 (E): H 8.320 8.320 8.836 -0.516 RESID 228 (D): N 115.350 115.350 117.914 -2.564 RESID 228 (D): HA 4.550 4.550 4.395 0.155 RESID 228 (D): C 177.640 177.640 177.326 0.314 RESID 228 (D): CA 57.400 57.400 56.923 0.477 RESID 228 (D): CB 43.050 43.050 40.575 2.475 RESID 228 (D): H 7.570 7.570 8.304 -0.734 RESID 229 (I): N 108.150 108.150 113.295 -5.145 RESID 229 (I): HA 4.510 4.510 4.428 0.082 RESID 229 (I): C 173.130 173.130 177.306 -4.176 RESID 229 (I): CA 61.290 61.290 62.321 -1.031 RESID 229 (I): CB 39.400 39.400 39.110 0.290 RESID 229 (I): H 7.190 7.190 7.595 -0.405 RESID 230 (S): N 115.290 115.290 117.102 -1.812 RESID 230 (S): HA 4.760 4.760 3.862 0.898 RESID 230 (S): C 176.060 176.060 175.240 0.820 RESID 230 (S): CA 57.920 57.920 57.441 0.479 RESID 230 (S): CB 66.120 66.120 61.506 4.614 RESID 230 (S): H 7.460 7.460 8.167 -0.707 RESID 231 (G): C 173.260 173.260 173.313 -0.053 RESID 231 (G): CA 45.550 45.550 44.900 0.650 RESID 232 (Y): N 115.290 115.290 117.162 -1.872 RESID 232 (Y): HA 4.700 4.700 4.766 -0.066 RESID 232 (Y): C 172.820 172.820 174.050 -1.230 RESID 232 (Y): CA 55.100 55.100 55.017 0.083 RESID 232 (Y): CB 39.800 39.800 39.637 0.163 RESID 232 (Y): H 7.370 7.370 7.321 0.049 RESID 233 (L): N 120.980 120.980 123.790 -2.810 RESID 233 (L): HA 4.430 4.430 4.485 -0.055 RESID 233 (L): C 176.360 176.360 177.521 -1.161 RESID 233 (L): CA 55.660 55.660 54.514 1.146 RESID 233 (L): CB 40.430 40.430 41.253 -0.823 RESID 233 (L): H 8.830 8.830 8.887 -0.057 RESID 234 (T): N 116.170 116.170 114.333 1.837 RESID 234 (T): HA 4.010 4.010 3.570 0.440 RESID 234 (T): C 173.070 173.070 174.075 -1.005 RESID 234 (T): CA 62.910 62.910 64.523 -1.613 RESID 234 (T): CB 70.170 70.170 69.245 0.925 RESID 234 (T): H 8.050 8.050 8.158 -0.108 RESID 235 (V): N 117.640 117.640 116.631 1.009 RESID 235 (V): HA 4.210 4.210 4.355 -0.145 RESID 235 (V): C 172.330 172.330 174.076 -1.746 RESID 235 (V): CA 58.750 58.750 57.380 1.369 RESID 235 (V): CB 35.880 35.880 31.017 4.862 RESID 235 (V): H 7.160 7.160 7.748 -0.588 RESID 236 (P): HA 4.190 4.190 4.634 -0.444 RESID 236 (P): C 173.710 173.710 175.586 -1.876 RESID 236 (P): CA 62.830 62.830 61.473 1.357 RESID 236 (P): CB 32.270 32.270 32.732 -0.462 RESID 237 (E): N 113.540 113.540 119.036 -5.496 RESID 237 (E): HA 4.380 4.380 4.025 0.355 RESID 237 (E): C 176.690 176.690 178.274 -1.584 RESID 237 (E): CA 53.750 53.750 56.016 -2.266 RESID 237 (E): CB 33.220 33.220 30.455 2.765 RESID 237 (E): H 7.930 7.930 8.268 -0.338 RESID 238 (Y): N 119.400 119.400 121.310 -1.910 RESID 238 (Y): HA 4.000 4.000 3.839 0.161 RESID 238 (Y): C 177.610 177.610 176.716 0.894 RESID 238 (Y): CA 62.630 62.630 60.517 2.113 RESID 238 (Y): CB 37.740 37.740 37.956 -0.216 RESID 238 (Y): H 8.490 8.490 8.758 -0.268 RESID 239 (G): N 104.160 104.160 102.549 1.611 RESID 239 (G): C 173.350 173.350 172.990 0.360 RESID 239 (G): CA 45.270 45.270 44.292 0.978 RESID 239 (G): H 7.960 7.960 8.103 -0.143 RESID 240 (A): N 121.860 121.860 123.616 -1.756 RESID 240 (A): HA 4.170 4.170 4.920 -0.750 RESID 240 (A): C 172.160 172.160 174.990 -2.830 RESID 240 (A): CA 50.110 50.110 49.136 0.974 RESID 240 (A): CB 20.930 20.930 19.852 1.078 RESID 240 (A): H 6.910 6.910 7.943 -1.033 RESID 241 (P): HA 4.550 4.550 3.475 1.075 RESID 241 (P): C 176.610 176.610 175.576 1.034 RESID 241 (P): CA 61.520 61.520 62.809 -1.289 RESID 241 (P): CB 33.300 33.300 31.894 1.406 RESID 242 (M): N 114.000 114.000 122.025 -8.025 RESID 242 (M): HA 4.390 4.390 4.551 -0.161 RESID 242 (M): C 173.960 173.960 174.289 -0.329 RESID 242 (M): CA 54.660 54.660 53.811 0.849 RESID 242 (M): CB 34.170 34.170 36.234 -2.064 RESID 242 (M): H 8.040 8.040 7.747 0.293 RESID 243 (N): N 119.570 119.570 123.102 -3.532 RESID 243 (N): HA 4.940 4.940 4.714 0.226 RESID 243 (N): C 174.320 174.320 175.128 -0.808 RESID 243 (N): CA 53.080 53.080 52.601 0.479 RESID 243 (N): CB 38.850 38.850 39.026 -0.176 RESID 243 (N): H 7.960 7.960 8.445 -0.485 RESID 244 (A): N 132.250 132.250 128.147 4.103 RESID 244 (A): C 181.580 181.580 178.343 3.237 RESID 244 (A): CA 55.770 55.770 54.958 0.812 RESID 244 (A): CB 19.030 19.030 18.882 0.148 RESID 244 (A): H 12.110 12.110 8.079 4.031 RESID 245 (A): N 125.780 125.780 122.043 3.737 RESID 245 (A): HA 3.870 3.870 4.073 -0.203 RESID 245 (A): C 180.640 180.640 179.608 1.032 RESID 245 (A): CA 55.660 55.660 54.967 0.693 RESID 245 (A): CB 17.840 17.840 18.185 -0.345 RESID 245 (A): H 10.240 10.240 8.047 2.193 RESID 246 (K): N 119.810 119.810 119.358 0.452 RESID 246 (K): HA 3.830 3.830 4.085 -0.255 RESID 246 (K): C 180.500 180.500 178.409 2.091 RESID 246 (K): CA 59.900 59.900 59.264 0.636 RESID 246 (K): CB 31.320 31.320 32.501 -1.181 RESID 246 (K): H 8.470 8.470 8.611 -0.141 RESID 247 (W): N 121.170 121.170 121.623 -0.453 RESID 247 (W): HA 4.620 4.620 4.357 0.263 RESID 247 (W): C 176.510 176.510 177.751 -1.241 RESID 247 (W): CA 59.820 59.820 59.884 -0.064 RESID 247 (W): CB 29.570 29.570 29.702 -0.132 RESID 247 (W): H 8.330 8.330 8.222 0.108 RESID 248 (A): N 119.130 119.130 120.061 -0.931 RESID 248 (A): HA 4.540 4.540 3.860 0.680 RESID 248 (A): C 182.110 182.110 179.818 2.292 RESID 248 (A): CA 54.190 54.190 55.121 -0.931 RESID 248 (A): CB 18.710 18.710 18.115 0.595 RESID 248 (A): H 7.990 7.990 8.376 -0.386 RESID 249 (K): N 116.000 116.000 119.428 -3.428 RESID 249 (K): HA 3.970 3.970 4.036 -0.066 RESID 249 (K): C 179.380 179.380 178.933 0.447 RESID 249 (K): CA 58.710 58.710 59.502 -0.792 RESID 249 (K): CB 32.510 32.510 32.614 -0.104 RESID 249 (K): H 6.900 6.900 7.866 -0.966 RESID 250 (V): N 122.270 122.270 116.581 5.689 RESID 250 (V): HA 3.340 3.340 3.688 -0.348 RESID 250 (V): C 178.160 178.160 177.675 0.485 RESID 250 (V): CA 66.760 66.760 66.388 0.372 RESID 250 (V): CB 30.840 30.840 31.420 -0.580 RESID 250 (V): H 7.050 7.050 8.148 -1.098 RESID 251 (E): N 120.520 120.520 119.869 0.651 RESID 251 (E): HA 3.180 3.180 3.933 -0.753 RESID 251 (E): C 179.480 179.480 179.320 0.160 RESID 251 (E): CA 60.690 60.690 59.254 1.436 RESID 251 (E): CB 28.070 28.070 28.443 -0.373 RESID 251 (E): H 8.020 8.020 8.701 -0.681 RESID 252 (G): N 102.930 102.930 107.807 -4.877 RESID 252 (G): C 176.920 176.920 176.477 0.443 RESID 252 (G): CA 47.410 47.410 47.136 0.274 RESID 252 (G): H 7.830 7.830 8.145 -0.315 RESID 253 (M): N 123.200 123.200 121.507 1.693 RESID 253 (M): HA 4.250 4.250 4.114 0.136 RESID 253 (M): C 179.370 179.370 178.423 0.947 RESID 253 (M): CA 59.300 59.300 59.096 0.204 RESID 253 (M): CB 33.930 33.930 32.646 1.284 RESID 253 (M): H 7.890 7.890 7.924 -0.034 RESID 254 (I): N 120.150 120.150 120.558 -0.408 RESID 254 (I): HA 3.560 3.560 3.561 -0.001 RESID 254 (I): C 177.250 177.250 177.965 -0.715 RESID 254 (I): CA 66.520 66.520 65.636 0.884 RESID 254 (I): CB 38.290 38.290 37.655 0.635 RESID 254 (I): H 8.260 8.260 8.394 -0.134 RESID 255 (H): N 119.810 119.810 119.198 0.612 RESID 255 (H): HA 4.000 4.000 4.194 -0.194 RESID 255 (H): C 176.460 176.460 177.492 -1.032 RESID 255 (H): CA 60.330 60.330 59.805 0.525 RESID 255 (H): CB 31.630 31.630 29.599 2.031 RESID 255 (H): H 8.900 8.900 8.739 0.161 RESID 256 (G): N 103.160 103.160 106.898 -3.738 RESID 256 (G): C 176.320 176.320 175.823 0.497 RESID 256 (G): CA 46.890 46.890 46.626 0.264 RESID 256 (G): H 8.030 8.030 8.223 -0.193 RESID 257 (K): N 119.510 119.510 119.957 -0.447 RESID 257 (K): HA 4.000 4.000 4.094 -0.094 RESID 257 (K): C 178.660 178.660 178.582 0.078 RESID 257 (K): CA 56.490 56.490 56.568 -0.078 RESID 257 (K): CB 31.550 31.550 32.258 -0.708 RESID 257 (K): H 7.120 7.120 7.712 -0.592 RESID 258 (L): N 120.570 120.570 121.782 -1.212 RESID 258 (L): HA 3.930 3.930 4.212 -0.282 RESID 258 (L): C 177.230 177.230 176.542 0.688 RESID 258 (L): CA 57.520 57.520 56.107 1.413 RESID 258 (L): CB 42.970 42.970 41.932 1.038 RESID 258 (L): H 8.060 8.060 8.266 -0.206 RESID 259 (E): N 114.590 114.590 115.813 -1.223 RESID 259 (E): HA 4.280 4.280 4.321 -0.041 RESID 259 (E): C 176.230 176.230 176.708 -0.478 RESID 259 (E): CA 55.340 55.340 55.562 -0.222 RESID 259 (E): CB 29.330 29.330 29.061 0.268 RESID 259 (E): H 7.330 7.330 7.977 -0.647 RESID 260 (S): N 115.240 115.240 115.006 0.234 RESID 260 (S): HA 4.490 4.490 4.493 -0.003 RESID 260 (S): C 173.770 173.770 174.572 -0.802 RESID 260 (S): CA 58.350 58.350 56.716 1.634 RESID 260 (S): CB 65.090 65.090 64.079 1.011 RESID 260 (S): H 7.130 7.130 7.542 -0.412 RESID 261 (S): C 174.600 174.600 173.759 0.841 RESID 261 (S): CA 59.980 59.980 58.694 1.286 RESID 261 (S): CB 63.750 63.750 63.212 0.538 RESID 262 (E): N 121.800 121.800 121.657 0.143 RESID 262 (E): HA 4.470 4.470 4.319 0.151 RESID 262 (E): C 174.650 174.650 175.425 -0.775 RESID 262 (E): CA 55.620 55.620 56.412 -0.792 RESID 262 (E): CB 30.210 30.210 29.812 0.398 RESID 262 (E): H 7.840 7.840 7.764 0.076 RESID 263 (V): N 124.080 124.080 125.233 -1.153 RESID 263 (V): HA 4.250 4.250 4.544 -0.294 RESID 263 (V): C 174.460 174.460 174.198 0.262 RESID 263 (V): CA 59.820 59.820 58.749 1.071 RESID 263 (V): CB 33.620 33.620 33.160 0.460 RESID 263 (V): H 8.020 8.020 8.430 -0.410 RESID 264 (P): HA 4.520 4.520 4.760 -0.240 RESID 266 (N): C 176.490 176.490 177.298 -0.808 RESID 266 (N): CA 54.780 54.780 55.429 -0.649 RESID 266 (N): CB 38.060 38.060 38.135 -0.075 RESID 267 (L): N 120.680 120.680 120.661 0.019 RESID 267 (L): HA 4.010 4.010 3.960 0.050 RESID 267 (L): C 178.050 178.050 178.165 -0.115 RESID 267 (L): CA 58.830 58.830 57.883 0.947 RESID 267 (L): CB 42.340 42.340 41.356 0.984 RESID 267 (L): H 7.660 7.660 7.895 -0.235 RESID 268 (K): N 116.740 116.740 118.806 -2.066 RESID 268 (K): HA 3.730 3.730 4.006 -0.276 RESID 268 (K): C 178.520 178.520 178.434 0.086 RESID 268 (K): CA 61.800 61.800 59.250 2.550 RESID 268 (K): CB 32.110 32.110 32.114 -0.003 RESID 268 (K): H 8.280 8.280 8.370 -0.090 RESID 269 (A): N 121.270 121.270 123.341 -2.071 RESID 269 (A): HA 4.240 4.240 4.018 0.222 RESID 269 (A): C 180.890 180.890 179.359 1.531 RESID 269 (A): CA 55.180 55.180 55.335 -0.155 RESID 269 (A): CB 18.470 18.470 18.429 0.041 RESID 269 (A): H 7.710 7.710 8.183 -0.473 RESID 270 (L): N 119.980 119.980 119.476 0.504 RESID 270 (L): HA 4.090 4.090 3.999 0.091 RESID 270 (L): C 179.330 179.330 179.667 -0.337 RESID 270 (L): CA 58.070 58.070 57.716 0.354 RESID 270 (L): CB 42.420 42.420 41.430 0.990 RESID 270 (L): H 7.750 7.750 8.111 -0.361 RESID 271 (V): N 118.450 118.450 119.418 -0.968 RESID 271 (V): HA 3.830 3.830 3.792 0.038 RESID 271 (V): C 177.110 177.110 177.907 -0.797 RESID 271 (V): CA 67.710 67.710 66.923 0.787 RESID 271 (V): CB 31.710 31.710 31.392 0.318 RESID 271 (V): H 8.560 8.560 8.064 0.496 RESID 272 (A): N 122.560 122.560 122.239 0.321 RESID 272 (A): HA 3.880 3.880 3.919 -0.039 RESID 272 (A): C 178.700 178.700 179.398 -0.698 RESID 272 (A): CA 56.130 56.130 55.566 0.565 RESID 272 (A): CB 18.390 18.390 18.163 0.227 RESID 272 (A): H 8.120 8.120 8.610 -0.490 RESID 273 (E): N 117.290 117.290 119.124 -1.834 RESID 273 (E): HA 3.990 3.990 4.078 -0.088 RESID 273 (E): C 178.630 178.630 179.168 -0.538 RESID 273 (E): CA 60.140 60.140 59.214 0.926 RESID 273 (E): CB 29.970 29.970 29.567 0.403 RESID 273 (E): H 7.670 7.670 8.241 -0.571 RESID 274 (L): N 120.450 120.450 121.984 -1.534 RESID 274 (L): HA 4.000 4.000 4.118 -0.118 RESID 274 (L): C 178.400 178.400 178.644 -0.244 RESID 274 (L): CA 58.910 58.910 57.861 1.049 RESID 274 (L): CB 43.530 43.530 41.526 2.004 RESID 274 (L): H 8.420 8.420 8.371 0.049 RESID 275 (I): N 117.580 117.580 120.840 -3.260 RESID 275 (I): HA 3.530 3.530 3.598 -0.068 RESID 275 (I): C 178.850 178.850 178.352 0.498 RESID 275 (I): CA 66.080 66.080 66.109 -0.029 RESID 275 (I): CB 38.770 38.770 37.956 0.814 RESID 275 (I): H 8.700 8.700 8.340 0.360 RESID 276 (E): N 119.100 119.100 119.118 -0.018 RESID 276 (E): HA 4.000 4.000 4.008 -0.008 RESID 276 (E): C 178.540 178.540 179.285 -0.745 RESID 276 (E): CA 60.450 60.450 59.607 0.843 RESID 276 (E): CB 30.520 30.520 29.674 0.846 RESID 276 (E): H 7.950 7.950 8.598 -0.648 RESID 277 (L): N 120.590 120.590 120.872 -0.282 RESID 277 (L): HA 4.220 4.220 4.167 0.053 RESID 277 (L): C 179.520 179.520 178.520 1.000 RESID 277 (L): CA 58.350 58.350 57.823 0.527 RESID 277 (L): CB 43.290 43.290 41.620 1.670 RESID 277 (L): H 8.550 8.550 8.558 -0.008 RESID 278 (R): N 116.470 116.470 119.701 -3.231 RESID 278 (R): HA 3.740 3.740 3.986 -0.246 RESID 278 (R): C 179.190 179.190 178.588 0.602 RESID 278 (R): CA 61.680 61.680 59.754 1.926 RESID 278 (R): CB 31.400 31.400 30.286 1.114 RESID 278 (R): H 8.590 8.590 8.453 0.137 RESID 279 (A): N 120.470 120.470 122.534 -2.064 RESID 279 (A): HA 3.910 3.910 4.017 -0.107 RESID 279 (A): C 181.350 181.350 179.905 1.445 RESID 279 (A): CA 55.700 55.700 55.346 0.354 RESID 279 (A): CB 17.280 17.280 18.311 -1.031 RESID 279 (A): H 8.050 8.050 8.334 -0.284 RESID 280 (Q): N 120.070 120.070 118.140 1.930 RESID 280 (Q): HA 4.020 4.020 4.034 -0.014 RESID 280 (Q): C 179.490 179.490 178.632 0.858 RESID 280 (Q): CA 59.300 59.300 58.620 0.680 RESID 280 (Q): CB 29.180 29.180 28.354 0.826 RESID 280 (Q): H 8.300 8.300 8.166 0.134 RESID 281 (M): N 119.810 119.810 120.987 -1.177 RESID 281 (M): HA 3.730 3.730 4.100 -0.370 RESID 281 (M): C 177.490 177.490 178.250 -0.760 RESID 281 (M): CA 60.690 60.690 58.366 2.324 RESID 281 (M): CB 33.930 33.930 32.244 1.686 RESID 281 (M): H 8.420 8.420 8.568 -0.148 RESID 282 (M): N 114.000 114.000 118.230 -4.230 RESID 282 (M): HA 3.880 3.880 4.136 -0.256 RESID 282 (M): C 177.650 177.650 178.120 -0.470 RESID 282 (M): CA 58.670 58.670 57.702 0.968 RESID 282 (M): CB 33.300 33.300 31.804 1.496 RESID 282 (M): H 7.890 7.890 8.453 -0.563 RESID 283 (A): N 119.970 119.970 122.963 -2.993 RESID 283 (A): HA 4.140 4.140 4.097 0.043 RESID 283 (A): C 180.580 180.580 178.830 1.750 RESID 283 (A): CA 54.110 54.110 54.987 -0.877 RESID 283 (A): CB 17.680 17.680 18.239 -0.559 RESID 283 (A): H 7.580 7.580 7.939 -0.359 RESID 284 (L): N 120.920 120.920 117.541 3.379 RESID 284 (L): HA 3.960 3.960 4.034 -0.074 RESID 284 (L): C 177.910 177.910 179.395 -1.485 RESID 284 (L): CA 57.920 57.920 57.006 0.914 RESID 284 (L): CB 42.500 42.500 42.153 0.347 RESID 284 (L): H 7.460 7.460 8.073 -0.613 RESID 285 (L): N 116.470 116.470 120.067 -3.597 RESID 285 (L): HA 3.680 3.680 3.590 0.090 RESID 285 (L): C 178.310 178.310 176.993 1.317 RESID 285 (L): CA 57.440 57.440 57.329 0.111 RESID 285 (L): CB 43.050 43.050 41.849 1.201 RESID 285 (L): H 6.980 6.980 8.136 -1.156 RESID 286 (Y): N 111.080 111.080 113.483 -2.403 RESID 286 (Y): HA 4.900 4.900 4.498 0.402 RESID 286 (Y): C 176.090 176.090 176.110 -0.020 RESID 286 (Y): CA 56.050 56.050 57.465 -1.415 RESID 286 (Y): CB 40.910 40.910 37.869 3.041 RESID 286 (Y): H 7.660 7.660 7.724 -0.064 RESID 287 (G): N 108.260 108.260 110.521 -2.261 RESID 287 (G): CA 44.320 44.320 43.635 0.686 RESID 287 (G): H 7.750 7.750 7.714 0.036 RESID 289 (I): HA 3.490 3.490 3.556 -0.066 RESID 289 (I): CA 63.580 63.580 64.180 -0.600 RESID 289 (I): CB 38.280 38.280 36.852 1.428 RESID 290 (G): CA 45.740 45.740 44.563 1.177 N HA C CA CB H RESID 71 (T): -3.956 -0.089 0.553 -0.214 1.115 -0.643 RESID 72 (L): -1.305 ----- -0.200 0.098 0.807 0.357 RESID 73 (D): -1.765 -0.033 0.901 0.388 0.082 -0.469 RESID 74 (V): 2.039 -0.032 1.178 0.409 0.074 0.003 RESID 75 (L): 0.095 -0.010 -0.070 0.229 1.779 -0.283 RESID 76 (R): -2.595 -0.056 -0.402 0.782 0.261 -0.266 RESID 77 (G): -2.307 ----- -0.036 0.234 ----- -0.563 RESID 78 (E): -2.709 0.241 -0.155 -0.531 1.863 -0.214 RESID 79 (L): -4.561 0.443 0.252 -1.442 3.009 -0.450 RESID 80 (R): 0.374 -0.232 -0.331 2.131 1.164 -0.297 RESID 81 (G): 1.217 ----- -2.346 1.083 ----- 0.360 RESID 82 (Q): ----- ----- 1.013 -0.596 0.412 ----- RESID 83 (R): -0.908 -0.234 -1.246 0.223 -0.621 -0.997 RESID 84 (E): -1.899 -0.268 -0.284 1.506 -0.025 -0.323 RESID 85 (A): -0.374 0.071 1.086 0.236 -0.390 0.035 RESID 86 (F): -0.707 0.037 0.201 0.564 0.259 -0.822 RESID 87 (L): -2.493 0.100 0.398 -0.314 0.426 -0.926 RESID 88 (S): -1.251 -0.080 -1.217 0.660 ----- -0.311 RESID 89 (E): -1.284 -0.071 0.045 0.165 0.159 -0.542 RESID 90 (I): -0.294 -0.217 -1.092 0.621 -0.023 -0.788 RESID 91 (I): -1.594 -0.393 -0.031 2.549 0.564 -0.419 RESID 92 (K): -1.932 -0.011 -0.661 -0.161 0.370 -0.702 RESID 93 (S): -0.779 0.263 0.121 -2.750 1.980 -0.001 RESID 94 (D): -1.919 0.249 0.810 0.873 0.650 -0.085 RESID 95 (G): 0.538 ----- -0.735 -0.739 ----- 0.524 RESID 97 (F): ----- 0.556 -0.218 0.018 -0.875 ----- RESID 98 (T): -4.259 0.289 1.455 -0.646 0.676 -0.255 RESID 99 (I): -5.517 0.262 -0.490 -3.332 -0.875 1.129 RESID 100 (L): 1.408 0.168 1.669 -0.451 -1.038 -0.925 RESID 101 (Q): 3.286 -0.144 ----- 0.865 2.984 0.517 RESID 102 (L): ----- ----- -0.223 0.502 -0.528 ----- RESID 103 (V): 1.237 -0.307 -0.472 0.142 1.457 0.002 RESID 104 (G): 0.515 ----- -1.230 0.891 ----- -0.078 RESID 105 (Y): -1.831 -0.564 -0.840 3.805 -0.387 -0.137 RESID 106 (L): -0.721 -0.173 -0.466 0.655 1.004 -0.754 RESID 107 (R): -1.594 -0.485 0.604 2.683 2.307 0.206 RESID 108 (V): 0.300 -0.273 0.508 1.212 -1.249 -0.019 RESID 109 (V): -7.193 0.729 -2.475 -3.227 -0.621 -0.348 RESID 110 (D): 3.997 0.339 -0.912 1.986 4.133 -0.748 RESID 111 (T): -10.279 0.735 -0.770 -3.766 0.669 -1.445 RESID 112 (D): -3.258 -0.739 1.159 1.190 -1.377 0.433 RESID 113 (L): 1.956 -0.165 4.266 -1.097 -1.028 1.757 RESID 114 (L): 3.495 -0.394 0.832 0.662 0.380 0.637 RESID 115 (L): -1.553 -0.162 -2.901 -0.050 3.436 0.173 RESID 116 (K): -0.720 -0.289 0.553 0.436 -0.792 -0.252 RESID 117 (V): -0.438 -0.476 -0.453 2.302 0.140 -0.022 RESID 118 (D): 3.975 -0.227 0.686 0.311 1.650 0.266 RESID 119 (S): 4.957 -0.134 1.048 -0.151 0.275 -0.270 RESID 120 (T): 2.519 0.051 0.873 -0.049 -0.188 0.117 RESID 121 (K): -0.208 -0.052 0.440 0.240 1.956 -0.386 RESID 122 (V): 0.220 -0.533 2.359 3.086 1.435 -0.259 RESID 123 (D): 1.099 0.091 0.189 0.018 0.897 0.266 RESID 124 (E): 0.274 -0.066 0.928 0.882 0.593 0.133 RESID 125 (A): -2.037 -0.195 -0.818 0.395 1.778 0.052 RESID 126 (G): 0.704 ----- -0.227 0.468 ----- -0.303 RESID 127 (K): -1.164 -0.086 1.652 0.891 0.567 -0.092 RESID 128 (K): -0.862 0.012 0.936 -0.164 0.048 -0.672 RESID 129 (V): 0.501 -0.286 -0.615 0.257 0.250 -0.146 RESID 130 (K): -0.063 -0.215 -0.165 0.299 1.458 0.428 RESID 131 (A): -2.382 0.179 1.103 0.074 0.280 -0.263 RESID 132 (Y): 0.088 0.279 -1.319 -0.101 0.083 -0.172 RESID 133 (L): -1.507 0.325 -0.612 -0.287 -1.230 -0.403 RESID 134 (E): 0.246 -0.360 1.441 1.348 0.313 -0.264 RESID 135 (K): 0.864 -0.082 0.639 0.608 -0.229 0.213 RESID 136 (I): -1.156 0.243 -1.126 0.809 -0.677 -0.212 RESID 137 (G): -1.895 ----- 0.693 0.818 ----- -0.483 RESID 138 (I): 3.383 -0.150 -1.110 0.942 -0.159 0.233 RESID 139 (R): -3.215 0.181 -0.348 -0.491 2.000 -0.238 RESID 140 (G): -5.611 ----- -0.265 0.576 ----- -0.091 RESID 141 (D): ----- 0.094 -1.692 -0.292 -0.549 ----- RESID 142 (S): 1.527 0.191 1.146 -0.985 3.306 0.107 RESID 143 (V): 2.773 -0.045 -0.937 0.642 -0.683 0.607 RESID 144 (E): 0.221 -0.326 -1.166 3.750 -1.157 1.017 RESID 145 (A): -2.780 0.022 0.652 0.253 1.063 0.259 RESID 146 (A): -1.747 0.107 -0.138 0.367 0.173 -0.297 RESID 147 (L): -0.583 -0.139 0.249 0.404 1.054 -0.204 RESID 148 (D): 1.497 0.336 0.851 0.295 -0.120 0.313 RESID 149 (N): 0.298 0.092 0.251 0.006 0.070 0.139 RESID 150 (L): -0.917 0.179 -1.398 0.838 0.117 -0.287 RESID 151 (M): -2.623 0.196 0.723 -0.661 -0.312 0.264 RESID 152 (I): 0.816 0.102 0.276 1.534 2.221 0.092 RESID 153 (K): -0.852 0.107 -0.126 1.203 1.422 -0.632 RESID 154 (V): -0.627 0.013 0.297 0.454 0.912 0.200 RESID 155 (Y): 0.321 0.065 0.437 1.362 0.593 0.228 RESID 156 (E): -1.155 0.089 0.468 -0.416 0.645 -0.238 RESID 157 (I): 1.989 0.132 -0.121 0.161 0.911 -0.137 RESID 158 (T): -0.431 0.024 -0.449 -1.063 0.589 -0.473 RESID 159 (K): 3.154 -0.250 0.454 1.393 -0.583 -0.175 RESID 160 (G): -1.366 ----- -0.312 0.265 ----- -0.344 RESID 161 (T): -2.701 0.093 0.702 -0.579 0.021 0.515 RESID 162 (V): 2.463 -0.151 0.686 2.479 0.234 0.137 RESID 163 (E): 2.044 0.091 0.423 0.038 0.103 -0.002 RESID 164 (S): -4.369 -0.028 0.827 -0.965 0.672 -0.292 RESID 165 (S): ----- ----- 1.590 0.553 -0.945 ----- RESID 166 (A): 0.975 -0.332 -0.093 0.697 -1.382 -0.417 RESID 167 (Q): 2.249 0.390 1.960 -1.272 3.012 -0.640 RESID 168 (G): 0.049 ----- 0.579 1.555 ----- 0.245 RESID 169 (T): -0.576 -0.060 0.225 0.350 -0.311 0.031 RESID 170 (D): 1.313 -0.009 0.383 1.251 0.115 -0.070 RESID 171 (S): 4.213 -0.076 0.553 0.389 0.031 0.473 RESID 172 (E): 0.064 -0.009 0.937 -0.999 -0.031 -0.135 RESID 173 (E): 2.032 -0.187 0.628 1.496 1.128 -0.173 RESID 174 (L): 1.196 0.098 -0.874 0.788 -0.455 0.297 RESID 175 (K): 0.131 -0.275 -0.470 1.585 0.273 0.183 RESID 176 (T): -3.488 -0.206 0.784 0.102 0.791 -0.338 RESID 177 (L): 0.984 -0.409 0.017 0.094 1.233 -0.495 RESID 178 (L): -1.432 -0.048 0.174 0.841 1.135 0.716 RESID 179 (L): -2.902 -0.201 0.746 0.785 0.342 -0.244 RESID 180 (K): 1.635 0.185 -0.322 -0.784 -0.377 -0.572 RESID 181 (F): -0.377 0.537 0.568 -3.713 -0.537 0.442 RESID 182 (S): -1.774 -0.156 0.017 -0.235 0.672 -0.142 RESID 183 (E): -0.424 -0.154 1.048 1.102 0.635 -0.163 RESID 184 (D): 0.530 0.088 1.216 0.165 -0.021 0.415 RESID 185 (L): 0.008 0.061 0.292 0.382 0.779 0.332 RESID 186 (K): 0.293 0.173 0.197 0.516 0.444 0.099 RESID 187 (A): -1.370 0.062 0.682 -0.140 0.307 0.048 RESID 188 (E): -0.762 0.231 0.394 -0.200 0.551 -0.799 RESID 189 (Q): -3.111 0.946 1.275 0.786 1.091 0.218 RESID 190 (E): -1.029 0.180 -0.771 -0.058 0.692 0.323 RESID 191 (L): -3.535 0.225 0.183 -1.178 0.788 -0.649 RESID 192 (H): -2.372 0.050 -1.539 -2.362 0.952 -1.093 RESID 193 (S): -0.198 -0.041 ----- -1.784 1.398 -0.155 RESID 194 (E): ----- ----- -1.793 -0.802 0.455 ----- RESID 195 (A): -0.430 0.137 -0.680 -1.192 0.551 -0.198 RESID 196 (K): 3.568 -0.256 1.055 2.150 -0.486 -0.055 RESID 197 (G): 0.300 ----- 0.235 1.005 ----- 0.562 RESID 198 (G): -2.906 ----- -0.552 -0.176 ----- -0.615 RESID 199 (E): -0.016 0.076 0.206 0.641 1.012 -0.182 RESID 200 (A): -1.082 0.046 0.777 0.314 0.100 0.489 RESID 201 (L): -0.092 0.153 0.683 -0.265 0.264 -0.659 RESID 202 (L): 1.409 -0.019 0.518 1.056 0.434 -0.107 RESID 203 (S): -2.440 0.068 0.503 -0.551 0.277 -0.107 RESID 204 (S): -1.674 -0.132 1.059 0.181 0.706 -0.319 RESID 205 (M): 0.873 0.139 -0.804 0.542 1.075 -0.410 RESID 206 (K): 2.162 -0.152 -0.361 0.270 -0.164 0.489 RESID 207 (T): -0.418 0.109 -0.190 0.198 0.500 -0.177 RESID 208 (Q): 1.721 0.070 0.409 -0.108 0.097 -0.683 RESID 209 (H): 3.118 -0.504 -0.771 2.183 -1.281 0.603 RESID 210 (D): -0.258 0.055 1.462 0.192 -0.221 0.401 RESID 211 (E): -1.271 -0.010 0.176 0.105 0.122 -0.296 RESID 212 (L): 2.871 0.093 0.049 0.058 0.423 0.126 RESID 213 (L): -0.190 0.617 0.686 0.712 0.144 0.507 RESID 214 (K): -2.936 0.002 1.136 0.360 0.064 -0.972 RESID 215 (K): 1.537 -0.032 1.113 0.733 0.392 -0.090 RESID 216 (F): -0.856 -0.101 0.701 0.995 1.472 -0.427 RESID 217 (A): -1.295 -0.276 -0.716 0.886 -1.134 -0.248 RESID 218 (A): -2.264 -0.000 0.236 -0.803 0.035 -0.489 RESID 219 (L): -1.172 -0.209 1.172 1.594 -0.773 -0.663 RESID 220 (T): -4.832 -0.103 0.374 -0.379 1.947 0.023 RESID 221 (P): ----- 0.076 1.155 0.359 1.453 ----- RESID 222 (T): 6.137 -0.160 0.573 3.986 0.323 0.439 RESID 223 (F): -1.042 0.052 -2.046 0.323 1.202 0.940 RESID 224 (L): 2.236 0.088 -1.914 -0.117 2.905 0.125 RESID 225 (T): 0.813 0.197 2.053 -0.763 2.332 1.029 RESID 226 (S): -0.706 ----- 1.143 -0.691 2.547 0.353 RESID 227 (E): 0.567 -0.104 0.959 0.871 0.443 -0.516 RESID 228 (D): -2.564 0.155 0.314 0.477 2.475 -0.734 RESID 229 (I): -5.145 0.082 -4.176 -1.031 0.290 -0.405 RESID 230 (S): -1.812 0.898 0.820 0.479 4.614 -0.707 RESID 231 (G): ----- ----- -0.053 0.650 ----- ----- RESID 232 (Y): -1.872 -0.066 -1.230 0.083 0.163 0.049 RESID 233 (L): -2.810 -0.055 -1.161 1.146 -0.823 -0.057 RESID 234 (T): 1.837 0.440 -1.005 -1.613 0.925 -0.108 RESID 235 (V): 1.009 -0.145 -1.746 1.369 4.862 -0.588 RESID 236 (P): ----- -0.444 -1.876 1.357 -0.462 ----- RESID 237 (E): -5.496 0.355 -1.584 -2.266 2.765 -0.338 RESID 238 (Y): -1.910 0.161 0.894 2.113 -0.216 -0.268 RESID 239 (G): 1.611 ----- 0.360 0.978 ----- -0.143 RESID 240 (A): -1.756 -0.750 -2.830 0.974 1.078 -1.033 RESID 241 (P): ----- 1.075 1.034 -1.289 1.406 ----- RESID 242 (M): -8.025 -0.161 -0.329 0.849 -2.064 0.293 RESID 243 (N): -3.532 0.226 -0.808 0.479 -0.176 -0.485 RESID 244 (A): 4.103 ----- 3.237 0.812 0.148 4.031 RESID 245 (A): 3.737 -0.203 1.032 0.693 -0.345 2.193 RESID 246 (K): 0.452 -0.255 2.091 0.636 -1.181 -0.141 RESID 247 (W): -0.453 0.263 -1.241 -0.064 -0.132 0.108 RESID 248 (A): -0.931 0.680 2.292 -0.931 0.595 -0.386 RESID 249 (K): -3.428 -0.066 0.447 -0.792 -0.104 -0.966 RESID 250 (V): 5.689 -0.348 0.485 0.372 -0.580 -1.098 RESID 251 (E): 0.651 -0.753 0.160 1.436 -0.373 -0.681 RESID 252 (G): -4.877 ----- 0.443 0.274 ----- -0.315 RESID 253 (M): 1.693 0.136 0.947 0.204 1.284 -0.034 RESID 254 (I): -0.408 -0.001 -0.715 0.884 0.635 -0.134 RESID 255 (H): 0.612 -0.194 -1.032 0.525 2.031 0.161 RESID 256 (G): -3.738 ----- 0.497 0.264 ----- -0.193 RESID 257 (K): -0.447 -0.094 0.078 -0.078 -0.708 -0.592 RESID 258 (L): -1.212 -0.282 0.688 1.413 1.038 -0.206 RESID 259 (E): -1.223 -0.041 -0.478 -0.222 0.268 -0.647 RESID 260 (S): 0.234 -0.003 -0.802 1.634 1.011 -0.412 RESID 261 (S): ----- ----- 0.841 1.286 0.538 ----- RESID 262 (E): 0.143 0.151 -0.775 -0.792 0.398 0.076 RESID 263 (V): -1.153 -0.294 0.262 1.071 0.460 -0.410 RESID 264 (P): ----- -0.240 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.808 -0.649 -0.075 ----- RESID 267 (L): 0.019 0.050 -0.115 0.947 0.984 -0.235 RESID 268 (K): -2.066 -0.276 0.086 2.550 -0.003 -0.090 RESID 269 (A): -2.071 0.222 1.531 -0.155 0.041 -0.473 RESID 270 (L): 0.504 0.091 -0.337 0.354 0.990 -0.361 RESID 271 (V): -0.968 0.038 -0.797 0.787 0.318 0.496 RESID 272 (A): 0.321 -0.039 -0.698 0.565 0.227 -0.490 RESID 273 (E): -1.834 -0.088 -0.538 0.926 0.403 -0.571 RESID 274 (L): -1.534 -0.118 -0.244 1.049 2.004 0.049 RESID 275 (I): -3.260 -0.068 0.498 -0.029 0.814 0.360 RESID 276 (E): -0.018 -0.008 -0.745 0.843 0.846 -0.648 RESID 277 (L): -0.282 0.053 1.000 0.527 1.670 -0.008 RESID 278 (R): -3.231 -0.246 0.602 1.926 1.114 0.137 RESID 279 (A): -2.064 -0.107 1.445 0.354 -1.031 -0.284 RESID 280 (Q): 1.930 -0.014 0.858 0.680 0.826 0.134 RESID 281 (M): -1.177 -0.370 -0.760 2.324 1.686 -0.148 RESID 282 (M): -4.230 -0.256 -0.470 0.968 1.496 -0.563 RESID 283 (A): -2.993 0.043 1.750 -0.877 -0.559 -0.359 RESID 284 (L): 3.379 -0.074 -1.485 0.914 0.347 -0.613 RESID 285 (L): -3.597 0.090 1.317 0.111 1.201 -1.156 RESID 286 (Y): -2.403 0.402 -0.020 -1.415 3.041 -0.064 RESID 287 (G): -2.261 ----- ----- 0.686 ----- 0.036 RESID 289 (I): ----- -0.066 ----- -0.600 1.428 ----- RESID 290 (G): ----- ----- ----- 1.177 ----- ----- DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 203 Average Difference: 0.578 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 222 Average Difference: 0.014 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 212 Average Difference: -0.109 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 217 Average Difference: -0.340 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 199 Average Difference: -0.567 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 203 Average Difference: 0.109 +/- 0.564 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 126.736 -0.136 RESID 70 (K): HA 4.360 4.360 4.694 -0.334 RESID 70 (K): C 176.000 176.000 175.360 0.640 RESID 70 (K): CA 56.450 56.450 56.146 0.304 RESID 70 (K): CB 33.850 33.850 33.941 -0.092 RESID 70 (K): H 8.530 8.530 8.325 0.205 RESID 71 (T): N 111.030 111.030 118.194 -7.164 RESID 71 (T): HA 4.400 4.400 4.435 -0.035 RESID 71 (T): C 175.650 175.650 175.771 -0.121 RESID 71 (T): CA 60.610 60.610 61.377 -0.767 RESID 71 (T): CB 71.520 71.520 70.374 1.146 RESID 71 (T): H 7.390 7.390 8.345 -0.955 RESID 72 (L): N 121.560 121.560 124.270 -2.710 RESID 72 (L): C 177.870 177.870 178.210 -0.340 RESID 72 (L): CA 58.480 58.480 58.913 -0.433 RESID 72 (L): CB 42.180 42.180 41.202 0.978 RESID 72 (L): H 8.980 8.980 8.669 0.311 RESID 73 (D): N 115.530 115.530 118.730 -3.200 RESID 73 (D): HA 4.330 4.330 4.458 -0.128 RESID 73 (D): C 179.290 179.290 178.461 0.829 RESID 73 (D): CA 57.840 57.840 57.445 0.395 RESID 73 (D): CB 40.830 40.830 40.176 0.654 RESID 73 (D): H 8.270 8.270 8.614 -0.344 RESID 74 (V): N 122.330 122.330 121.425 0.905 RESID 74 (V): HA 3.740 3.740 3.760 -0.020 RESID 74 (V): C 178.970 178.970 177.843 1.127 RESID 74 (V): CA 66.360 66.360 65.550 0.810 RESID 74 (V): CB 31.950 31.950 31.696 0.254 RESID 74 (V): H 7.400 7.400 7.689 -0.289 RESID 75 (L): N 121.360 121.360 120.808 0.552 RESID 75 (L): HA 4.030 4.030 3.933 0.097 RESID 75 (L): C 179.240 179.240 179.410 -0.170 RESID 75 (L): CA 58.230 58.230 58.286 -0.056 RESID 75 (L): CB 42.890 42.890 41.148 1.742 RESID 75 (L): H 8.300 8.300 8.659 -0.359 RESID 76 (R): N 117.230 117.230 118.387 -1.157 RESID 76 (R): HA 3.920 3.920 3.985 -0.065 RESID 76 (R): C 178.290 178.290 179.164 -0.874 RESID 76 (R): CA 60.770 60.770 59.745 1.026 RESID 76 (R): CB 30.210 30.210 29.869 0.341 RESID 76 (R): H 8.520 8.520 8.679 -0.159 RESID 77 (G): N 104.570 104.570 107.612 -3.042 RESID 77 (G): C 176.180 176.180 176.100 0.080 RESID 77 (G): CA 47.170 47.170 46.746 0.424 RESID 77 (G): H 7.620 7.620 8.213 -0.593 RESID 78 (E): N 120.270 120.270 123.119 -2.849 RESID 78 (E): HA 4.270 4.270 4.013 0.257 RESID 78 (E): C 179.030 179.030 179.165 -0.135 RESID 78 (E): CA 58.870 58.870 59.371 -0.501 RESID 78 (E): CB 31.400 31.400 29.556 1.844 RESID 78 (E): H 8.100 8.100 8.312 -0.212 RESID 79 (L): N 116.000 116.000 120.619 -4.619 RESID 79 (L): HA 4.510 4.510 3.975 0.535 RESID 79 (L): C 179.630 179.630 179.036 0.594 RESID 79 (L): CA 56.690 56.690 58.159 -1.469 RESID 79 (L): CB 44.800 44.800 41.541 3.259 RESID 79 (L): H 8.230 8.230 8.660 -0.430 RESID 80 (R): N 120.020 120.020 119.512 0.508 RESID 80 (R): HA 3.750 3.750 4.055 -0.305 RESID 80 (R): C 178.490 178.490 178.878 -0.388 RESID 80 (R): CA 62.000 62.000 59.091 2.909 RESID 80 (R): CB 31.240 31.240 29.487 1.753 RESID 80 (R): H 8.210 8.210 8.641 -0.431 RESID 81 (G): N 108.090 108.090 106.976 1.114 RESID 81 (G): C 173.540 173.540 176.362 -2.822 RESID 81 (G): CA 48.000 48.000 46.813 1.187 RESID 81 (G): H 8.890 8.890 8.462 0.428 RESID 82 (Q): C 179.540 179.540 178.996 0.544 RESID 82 (Q): CA 58.710 58.710 59.493 -0.783 RESID 82 (Q): CB 29.100 29.100 28.732 0.368 RESID 83 (R): N 118.220 118.220 118.792 -0.572 RESID 83 (R): HA 3.950 3.950 3.973 -0.023 RESID 83 (R): C 177.710 177.710 178.648 -0.938 RESID 83 (R): CA 59.900 59.900 60.342 -0.442 RESID 83 (R): CB 29.650 29.650 30.060 -0.410 RESID 83 (R): H 7.320 7.320 8.633 -1.313 RESID 84 (E): N 118.810 118.810 120.018 -1.208 RESID 84 (E): HA 3.850 3.850 3.970 -0.120 RESID 84 (E): C 178.750 178.750 178.960 -0.210 RESID 84 (E): CA 61.010 61.010 59.663 1.347 RESID 84 (E): CB 29.410 29.410 29.607 -0.197 RESID 84 (E): H 8.450 8.450 8.393 0.057 RESID 85 (A): N 122.790 122.790 122.313 0.477 RESID 85 (A): HA 4.190 4.190 4.094 0.096 RESID 85 (A): C 180.360 180.360 179.729 0.631 RESID 85 (A): CA 55.460 55.460 55.163 0.297 RESID 85 (A): CB 18.080 18.080 18.356 -0.276 RESID 85 (A): H 8.420 8.420 8.550 -0.130 RESID 86 (F): N 119.400 119.400 120.497 -1.097 RESID 86 (F): HA 4.290 4.290 4.457 -0.167 RESID 86 (F): C 177.560 177.560 177.693 -0.133 RESID 86 (F): CA 61.640 61.640 60.635 1.006 RESID 86 (F): CB 39.640 39.640 39.362 0.278 RESID 86 (F): H 7.490 7.490 8.489 -0.999 RESID 87 (L): N 117.470 117.470 120.156 -2.686 RESID 87 (L): HA 4.070 4.070 3.996 0.074 RESID 87 (L): C 178.880 178.880 178.539 0.341 RESID 87 (L): CA 57.960 57.960 58.308 -0.348 RESID 87 (L): CB 42.100 42.100 41.643 0.457 RESID 87 (L): H 8.010 8.010 8.718 -0.708 RESID 88 (S): N 113.770 113.770 115.216 -1.446 RESID 88 (S): HA 4.070 4.070 4.081 -0.011 RESID 88 (S): C 175.680 175.680 176.951 -1.271 RESID 88 (S): CA 63.070 63.070 62.625 0.445 RESID 88 (S): H 8.100 8.100 8.487 -0.387 RESID 89 (E): N 120.570 120.570 121.601 -1.031 RESID 89 (E): HA 3.970 3.970 3.983 -0.013 RESID 89 (E): C 178.940 178.940 178.875 0.065 RESID 89 (E): CA 59.260 59.260 59.359 -0.099 RESID 89 (E): CB 29.330 29.330 29.356 -0.026 RESID 89 (E): H 7.400 7.400 7.845 -0.445 RESID 90 (I): N 119.350 119.350 119.171 0.179 RESID 90 (I): HA 3.690 3.690 3.863 -0.173 RESID 90 (I): C 177.230 177.230 178.371 -1.141 RESID 90 (I): CA 63.470 63.470 62.485 0.985 RESID 90 (I): CB 36.390 36.390 36.479 -0.089 RESID 90 (I): H 7.250 7.250 7.943 -0.693 RESID 91 (I): N 116.350 116.350 119.493 -3.143 RESID 91 (I): HA 3.400 3.400 3.849 -0.449 RESID 91 (I): C 176.690 176.690 177.223 -0.533 RESID 91 (I): CA 65.730 65.730 63.026 2.704 RESID 91 (I): CB 38.770 38.770 38.442 0.328 RESID 91 (I): H 7.860 7.860 8.268 -0.408 RESID 92 (K): N 116.000 116.000 118.742 -2.742 RESID 92 (K): HA 4.140 4.140 4.214 -0.074 RESID 92 (K): C 176.270 176.270 176.930 -0.660 RESID 92 (K): CA 57.480 57.480 57.322 0.158 RESID 92 (K): CB 33.300 33.300 33.181 0.119 RESID 92 (K): H 7.170 7.170 7.793 -0.623 RESID 93 (S): N 114.650 114.650 114.400 0.250 RESID 93 (S): HA 4.550 4.550 4.460 0.090 RESID 93 (S): C 173.370 173.370 172.848 0.522 RESID 93 (S): CA 57.240 57.240 58.941 -1.701 RESID 93 (S): CB 65.650 65.650 64.413 1.237 RESID 93 (S): H 7.730 7.730 7.781 -0.051 RESID 94 (D): N 121.230 121.230 118.788 2.442 RESID 94 (D): HA 4.930 4.930 4.687 0.243 RESID 94 (D): C 176.560 176.560 175.710 0.850 RESID 94 (D): CA 54.510 54.510 54.641 -0.131 RESID 94 (D): CB 42.650 42.650 41.849 0.801 RESID 94 (D): H 8.280 8.280 8.340 -0.060 RESID 95 (G): N 109.310 109.310 108.727 0.583 RESID 95 (G): C 171.080 171.080 172.013 -0.933 RESID 95 (G): CA 42.770 42.770 44.175 -1.405 RESID 95 (G): H 8.160 8.160 7.666 0.494 RESID 97 (F): HA 5.140 5.140 4.532 0.608 RESID 97 (F): C 175.230 175.230 175.088 0.142 RESID 97 (F): CA 56.490 56.490 56.704 -0.214 RESID 97 (F): CB 41.620 41.620 41.442 0.178 RESID 98 (T): N 112.600 112.600 111.867 0.733 RESID 98 (T): HA 4.570 4.570 4.042 0.528 RESID 98 (T): C 176.690 176.690 173.923 2.767 RESID 98 (T): CA 60.290 60.290 60.294 -0.004 RESID 98 (T): CB 71.600 71.600 69.886 1.714 RESID 98 (T): H 8.990 8.990 8.086 0.904 RESID 99 (I): N 119.240 119.240 120.449 -1.209 RESID 99 (I): HA 3.820 3.820 3.708 0.112 RESID 99 (I): C 176.090 176.090 176.637 -0.547 RESID 99 (I): CA 60.140 60.140 62.580 -2.440 RESID 99 (I): CB 36.950 36.950 37.934 -0.984 RESID 99 (I): H 9.230 9.230 7.435 1.795 RESID 100 (L): N 119.660 119.660 120.127 -0.467 RESID 100 (L): HA 4.030 4.030 4.006 0.024 RESID 100 (L): C 181.050 181.050 179.624 1.426 RESID 100 (L): CA 57.560 57.560 57.835 -0.275 RESID 100 (L): CB 40.120 40.120 40.160 -0.041 RESID 100 (L): H 7.310 7.310 7.489 -0.179 RESID 101 (Q): N 121.450 121.450 118.439 3.011 RESID 101 (Q): HA 4.250 4.250 4.377 -0.127 RESID 101 (Q): CA 59.700 59.700 58.946 0.754 RESID 101 (Q): CB 31.790 31.790 28.525 3.265 RESID 101 (Q): H 7.790 7.790 8.143 -0.353 RESID 102 (L): C 178.590 178.590 179.093 -0.503 RESID 102 (L): CA 58.630 58.630 58.174 0.456 RESID 102 (L): CB 41.310 41.310 41.605 -0.294 RESID 103 (V): N 118.520 118.520 117.092 1.428 RESID 103 (V): HA 3.420 3.420 3.672 -0.252 RESID 103 (V): C 177.930 177.930 178.009 -0.079 RESID 103 (V): CA 66.040 66.040 66.012 0.028 RESID 103 (V): CB 31.630 31.630 30.550 1.080 RESID 103 (V): H 8.670 8.670 8.618 0.052 RESID 104 (G): N 109.430 109.430 109.494 -0.064 RESID 104 (G): C 174.600 174.600 175.728 -1.128 RESID 104 (G): CA 48.040 48.040 47.299 0.741 RESID 104 (G): H 7.880 7.880 8.042 -0.162 RESID 105 (Y): N 122.270 122.270 124.141 -1.871 RESID 105 (Y): HA 3.880 3.880 4.477 -0.597 RESID 105 (Y): C 176.310 176.310 176.993 -0.683 RESID 105 (Y): CA 64.100 64.100 60.100 3.999 RESID 105 (Y): CB 38.370 38.370 38.754 -0.384 RESID 105 (Y): H 8.170 8.170 8.642 -0.472 RESID 106 (L): N 120.100 120.100 120.984 -0.884 RESID 106 (L): HA 3.740 3.740 3.806 -0.066 RESID 106 (L): C 178.280 178.280 178.451 -0.171 RESID 106 (L): CA 58.630 58.630 58.009 0.621 RESID 106 (L): CB 42.730 42.730 41.576 1.154 RESID 106 (L): H 7.610 7.610 8.221 -0.611 RESID 107 (R): N 116.670 116.670 118.819 -2.149 RESID 107 (R): HA 3.680 3.680 3.909 -0.229 RESID 107 (R): C 179.480 179.480 178.662 0.818 RESID 107 (R): CA 59.580 59.580 59.726 -0.146 RESID 107 (R): CB 31.240 31.240 29.814 1.426 RESID 107 (R): H 8.240 8.240 7.873 0.367 RESID 108 (V): N 121.970 121.970 120.263 1.707 RESID 108 (V): HA 3.400 3.400 3.671 -0.271 RESID 108 (V): C 178.440 178.440 178.342 0.098 RESID 108 (V): CA 67.950 67.950 66.942 1.008 RESID 108 (V): CB 30.440 30.440 31.725 -1.285 RESID 108 (V): H 8.200 8.200 7.918 0.282 RESID 109 (V): N 108.940 108.940 115.496 -6.556 RESID 109 (V): HA 4.240 4.240 3.389 0.851 RESID 109 (V): C 175.070 175.070 177.071 -2.001 RESID 109 (V): CA 62.590 62.590 66.322 -3.732 RESID 109 (V): CB 29.650 29.650 30.928 -1.278 RESID 109 (V): H 7.760 7.760 7.878 -0.118 RESID 110 (D): N 124.670 124.670 120.936 3.734 RESID 110 (D): HA 4.620 4.620 4.319 0.301 RESID 110 (D): C 177.310 177.310 178.270 -0.960 RESID 110 (D): CA 59.980 59.980 58.059 1.921 RESID 110 (D): CB 44.950 44.950 41.328 3.622 RESID 110 (D): H 7.360 7.360 8.611 -1.251 RESID 111 (T): N 102.340 102.340 111.793 -9.453 RESID 111 (T): HA 5.100 5.100 4.166 0.934 RESID 111 (T): C 174.940 174.940 176.539 -1.599 RESID 111 (T): CA 60.650 60.650 65.004 -4.354 RESID 111 (T): CB 69.610 69.610 68.626 0.984 RESID 111 (T): H 6.380 6.380 8.060 -1.680 RESID 112 (D): N 119.750 119.750 123.326 -3.576 RESID 112 (D): HA 3.860 3.860 4.298 -0.438 RESID 112 (D): C 178.850 178.850 177.703 1.147 RESID 112 (D): CA 58.230 58.230 57.785 0.445 RESID 112 (D): CB 39.400 39.400 41.040 -1.640 RESID 112 (D): H 9.050 9.050 8.278 0.772 RESID 113 (L): N 123.910 123.910 121.679 2.231 RESID 113 (L): HA 3.810 3.810 4.005 -0.195 RESID 113 (L): C 182.040 182.040 179.649 2.391 RESID 113 (L): CA 57.320 57.320 57.867 -0.547 RESID 113 (L): CB 40.750 40.750 41.789 -1.039 RESID 113 (L): H 9.710 9.710 7.957 1.753 RESID 114 (L): N 117.640 117.640 118.080 -0.440 RESID 114 (L): HA 4.110 4.110 4.114 -0.004 RESID 114 (L): C 179.540 179.540 178.667 0.873 RESID 114 (L): CA 57.560 57.560 57.645 -0.085 RESID 114 (L): CB 41.470 41.470 41.519 -0.049 RESID 114 (L): H 8.270 8.270 7.718 0.552 RESID 115 (L): N 116.520 116.520 115.157 1.363 RESID 115 (L): HA 4.140 4.140 4.367 -0.227 RESID 115 (L): C 173.850 173.850 176.281 -2.431 RESID 115 (L): CA 55.420 55.420 54.482 0.938 RESID 115 (L): CB 44.720 44.720 42.218 2.502 RESID 115 (L): H 8.160 8.160 8.064 0.096 RESID 116 (K): N 114.710 114.710 118.051 -3.341 RESID 116 (K): HA 3.810 3.810 4.109 -0.299 RESID 116 (K): C 176.510 176.510 175.461 1.049 RESID 116 (K): CA 57.200 57.200 57.003 0.197 RESID 116 (K): CB 29.020 29.020 29.393 -0.373 RESID 116 (K): H 7.580 7.580 7.808 -0.228 RESID 117 (V): N 119.050 119.050 119.781 -0.731 RESID 117 (V): HA 3.610 3.610 4.339 -0.729 RESID 117 (V): C 175.860 175.860 175.987 -0.127 RESID 117 (V): CA 63.510 63.510 60.734 2.776 RESID 117 (V): CB 32.350 32.350 33.230 -0.880 RESID 117 (V): H 7.980 7.980 8.305 -0.325 RESID 118 (D): N 126.900 126.900 122.514 4.386 RESID 118 (D): HA 4.250 4.250 4.550 -0.300 RESID 118 (D): C 177.700 177.700 176.531 1.169 RESID 118 (D): CA 56.050 56.050 54.276 1.774 RESID 118 (D): CB 42.580 42.580 40.707 1.873 RESID 118 (D): H 8.930 8.930 8.515 0.415 RESID 119 (S): N 124.790 124.790 122.464 2.326 RESID 119 (S): HA 4.070 4.070 4.452 -0.382 RESID 119 (S): C 177.220 177.220 176.145 1.075 RESID 119 (S): CA 61.640 61.640 60.725 0.915 RESID 119 (S): CB 63.510 63.510 63.196 0.314 RESID 119 (S): H 8.560 8.560 8.539 0.021 RESID 120 (T): N 119.880 119.880 118.514 1.366 RESID 120 (T): HA 4.190 4.190 4.149 0.041 RESID 120 (T): C 177.120 177.120 176.193 0.927 RESID 120 (T): CA 66.280 66.280 66.377 -0.097 RESID 120 (T): CB 68.420 68.420 68.799 -0.379 RESID 120 (T): H 8.310 8.310 8.368 -0.058 RESID 121 (K): N 122.270 122.270 122.655 -0.385 RESID 121 (K): HA 4.120 4.120 4.312 -0.192 RESID 121 (K): C 178.970 178.970 178.765 0.205 RESID 121 (K): CA 59.580 59.580 57.922 1.658 RESID 121 (K): CB 34.250 34.250 31.976 2.274 RESID 121 (K): H 7.700 7.700 7.906 -0.206 RESID 122 (V): N 120.070 120.070 120.514 -0.444 RESID 122 (V): HA 3.430 3.430 3.971 -0.541 RESID 122 (V): C 179.860 179.860 177.947 1.913 RESID 122 (V): CA 68.580 68.580 65.781 2.799 RESID 122 (V): CB 32.820 32.820 32.054 0.765 RESID 122 (V): H 7.890 7.890 8.109 -0.219 RESID 123 (D): N 122.270 122.270 120.644 1.626 RESID 123 (D): HA 4.470 4.470 4.379 0.091 RESID 123 (D): C 178.630 178.630 178.305 0.325 RESID 123 (D): CA 57.800 57.800 57.764 0.036 RESID 123 (D): CB 42.020 42.020 40.936 1.084 RESID 123 (D): H 8.270 8.270 7.959 0.311 RESID 124 (E): N 119.600 119.600 119.893 -0.293 RESID 124 (E): HA 3.970 3.970 3.984 -0.014 RESID 124 (E): C 179.920 179.920 179.070 0.850 RESID 124 (E): CA 60.060 60.060 59.204 0.856 RESID 124 (E): CB 29.970 29.970 29.647 0.323 RESID 124 (E): H 8.610 8.610 8.189 0.421 RESID 125 (A): N 120.070 120.070 121.206 -1.136 RESID 125 (A): HA 3.830 3.830 4.130 -0.300 RESID 125 (A): C 178.760 178.760 179.446 -0.686 RESID 125 (A): CA 55.380 55.380 54.691 0.689 RESID 125 (A): CB 20.140 20.140 18.429 1.711 RESID 125 (A): H 8.420 8.420 8.285 0.135 RESID 126 (G): N 106.740 106.740 106.774 -0.034 RESID 126 (G): C 175.740 175.740 175.938 -0.198 RESID 126 (G): CA 47.290 47.290 46.927 0.363 RESID 126 (G): H 8.200 8.200 8.264 -0.064 RESID 127 (K): N 120.920 120.920 122.300 -1.380 RESID 127 (K): HA 3.930 3.930 4.004 -0.074 RESID 127 (K): C 180.320 180.320 178.570 1.750 RESID 127 (K): CA 60.210 60.210 59.361 0.849 RESID 127 (K): CB 32.980 32.980 32.394 0.586 RESID 127 (K): H 8.000 8.000 8.202 -0.202 RESID 128 (K): N 118.400 118.400 119.184 -0.784 RESID 128 (K): HA 4.170 4.170 4.142 0.028 RESID 128 (K): C 180.030 180.030 179.176 0.854 RESID 128 (K): CA 58.750 58.750 58.805 -0.055 RESID 128 (K): CB 32.270 32.270 32.009 0.261 RESID 128 (K): H 7.170 7.170 7.801 -0.631 RESID 129 (V): N 121.050 121.050 120.117 0.933 RESID 129 (V): HA 3.280 3.280 3.366 -0.086 RESID 129 (V): C 177.120 177.120 177.671 -0.551 RESID 129 (V): CA 67.350 67.350 66.976 0.374 RESID 129 (V): CB 31.630 31.630 31.366 0.264 RESID 129 (V): H 7.980 7.980 8.056 -0.076 RESID 130 (K): N 120.040 120.040 120.280 -0.240 RESID 130 (K): HA 3.700 3.700 3.896 -0.196 RESID 130 (K): C 178.550 178.550 178.711 -0.161 RESID 130 (K): CA 60.330 60.330 60.060 0.270 RESID 130 (K): CB 33.770 33.770 32.309 1.461 RESID 130 (K): H 8.910 8.910 8.376 0.534 RESID 131 (A): N 119.570 119.570 121.725 -2.155 RESID 131 (A): HA 4.220 4.220 4.007 0.213 RESID 131 (A): C 180.520 180.520 179.291 1.229 RESID 131 (A): CA 55.220 55.220 55.242 -0.022 RESID 131 (A): CB 18.470 18.470 18.183 0.287 RESID 131 (A): H 7.920 7.920 8.420 -0.500 RESID 132 (Y): N 120.510 120.510 120.230 0.280 RESID 132 (Y): HA 4.460 4.460 4.157 0.303 RESID 132 (Y): C 176.510 176.510 178.001 -1.491 RESID 132 (Y): CA 61.640 61.640 61.990 -0.350 RESID 132 (Y): CB 38.690 38.690 38.541 0.149 RESID 132 (Y): H 7.930 7.930 8.057 -0.127 RESID 133 (L): N 117.290 117.290 118.656 -1.366 RESID 133 (L): HA 3.840 3.840 3.524 0.316 RESID 133 (L): C 178.610 178.610 179.151 -0.541 RESID 133 (L): CA 57.720 57.720 57.966 -0.246 RESID 133 (L): CB 40.430 40.430 41.742 -1.312 RESID 133 (L): H 8.240 8.240 8.414 -0.174 RESID 134 (E): N 119.140 119.140 118.802 0.338 RESID 134 (E): HA 3.860 3.860 4.138 -0.278 RESID 134 (E): C 180.200 180.200 178.768 1.432 RESID 134 (E): CA 59.940 59.940 58.646 1.294 RESID 134 (E): CB 29.810 29.810 29.547 0.263 RESID 134 (E): H 8.370 8.370 8.698 -0.328 RESID 135 (K): N 121.390 121.390 120.203 1.187 RESID 135 (K): HA 4.000 4.000 4.124 -0.124 RESID 135 (K): C 179.080 179.080 178.495 0.585 RESID 135 (K): CA 59.620 59.620 58.751 0.869 RESID 135 (K): CB 32.270 32.270 32.619 -0.349 RESID 135 (K): H 7.820 7.820 7.652 0.168 RESID 136 (I): N 110.310 110.310 113.402 -3.092 RESID 136 (I): HA 4.300 4.300 3.923 0.377 RESID 136 (I): C 175.520 175.520 176.566 -1.046 RESID 136 (I): CA 62.430 62.430 62.141 0.289 RESID 136 (I): CB 37.980 37.980 38.384 -0.404 RESID 136 (I): H 7.380 7.380 7.684 -0.304 RESID 137 (G): N 106.680 106.680 107.467 -0.787 RESID 137 (G): C 174.160 174.160 174.003 0.157 RESID 137 (G): CA 45.470 45.470 44.400 1.070 RESID 137 (G): H 7.470 7.470 7.753 -0.283 RESID 138 (I): N 124.310 124.310 122.359 1.951 RESID 138 (I): HA 4.200 4.200 4.285 -0.085 RESID 138 (I): C 174.190 174.190 175.090 -0.900 RESID 138 (I): CA 59.380 59.380 59.380 0.000 RESID 138 (I): CB 37.340 37.340 37.974 -0.634 RESID 138 (I): H 8.530 8.530 8.341 0.189 RESID 139 (R): N 125.490 125.490 127.645 -2.155 RESID 139 (R): HA 4.620 4.620 4.502 0.118 RESID 139 (R): C 175.750 175.750 175.776 -0.026 RESID 139 (R): CA 54.660 54.660 55.076 -0.416 RESID 139 (R): CB 33.140 33.140 31.463 1.677 RESID 139 (R): H 8.240 8.240 8.551 -0.311 RESID 140 (G): N 104.750 104.750 108.578 -3.828 RESID 140 (G): C 172.920 172.920 172.600 0.320 RESID 140 (G): CA 45.430 45.430 45.207 0.223 RESID 140 (G): H 7.900 7.900 7.941 -0.041 RESID 141 (D): HA 4.510 4.510 4.434 0.076 RESID 141 (D): C 175.060 175.060 176.788 -1.728 RESID 141 (D): CA 56.170 56.170 56.363 -0.193 RESID 141 (D): CB 40.830 40.830 41.801 -0.971 RESID 142 (S): N 110.240 110.240 111.588 -1.348 RESID 142 (S): HA 4.740 4.740 4.742 -0.002 RESID 142 (S): C 175.110 175.110 174.383 0.727 RESID 142 (S): CA 55.700 55.700 57.198 -1.498 RESID 142 (S): CB 67.390 67.390 65.769 1.621 RESID 142 (S): H 7.560 7.560 7.541 0.019 RESID 143 (V): N 122.950 122.950 122.794 0.156 RESID 143 (V): HA 3.730 3.730 3.775 -0.045 RESID 143 (V): C 176.230 176.230 177.162 -0.932 RESID 143 (V): CA 66.640 66.640 65.834 0.806 RESID 143 (V): CB 31.240 31.240 31.948 -0.708 RESID 143 (V): H 9.470 9.470 9.046 0.424 RESID 144 (E): N 121.390 121.390 119.878 1.512 RESID 144 (E): HA 3.640 3.640 4.128 -0.488 RESID 144 (E): C 176.880 176.880 177.896 -1.016 RESID 144 (E): CA 63.310 63.310 59.315 3.995 RESID 144 (E): CB 28.070 28.070 28.000 0.070 RESID 144 (E): H 9.640 9.640 8.515 1.125 RESID 145 (A): N 118.770 118.770 122.919 -4.149 RESID 145 (A): HA 4.260 4.260 4.209 0.051 RESID 145 (A): C 180.350 180.350 179.520 0.830 RESID 145 (A): CA 54.780 54.780 54.426 0.353 RESID 145 (A): CB 19.190 19.190 18.017 1.173 RESID 145 (A): H 7.860 7.860 7.476 0.384 RESID 146 (A): N 120.920 120.920 122.546 -1.626 RESID 146 (A): HA 4.140 4.140 4.038 0.102 RESID 146 (A): C 179.150 179.150 179.142 0.008 RESID 146 (A): CA 55.260 55.260 54.914 0.346 RESID 146 (A): CB 18.790 18.790 18.454 0.336 RESID 146 (A): H 8.110 8.110 8.422 -0.312 RESID 147 (L): N 118.810 118.810 119.448 -0.638 RESID 147 (L): HA 3.880 3.880 4.034 -0.154 RESID 147 (L): C 179.080 179.080 178.426 0.654 RESID 147 (L): CA 58.390 58.390 57.906 0.484 RESID 147 (L): CB 42.260 42.260 40.899 1.361 RESID 147 (L): H 8.360 8.360 8.271 0.089 RESID 148 (D): N 121.620 121.620 120.129 1.491 RESID 148 (D): HA 4.520 4.520 4.253 0.267 RESID 148 (D): C 178.800 178.800 178.321 0.479 RESID 148 (D): CA 58.390 58.390 58.013 0.377 RESID 148 (D): CB 40.750 40.750 40.947 -0.197 RESID 148 (D): H 8.770 8.770 8.378 0.392 RESID 149 (N): N 118.630 118.630 118.082 0.548 RESID 149 (N): HA 4.570 4.570 4.450 0.120 RESID 149 (N): C 177.970 177.970 178.084 -0.114 RESID 149 (N): CA 56.010 56.010 56.544 -0.534 RESID 149 (N): CB 38.610 38.610 38.812 -0.202 RESID 149 (N): H 7.960 7.960 8.368 -0.408 RESID 150 (L): N 120.030 120.030 118.318 1.712 RESID 150 (L): HA 4.060 4.060 4.283 -0.223 RESID 150 (L): C 177.790 177.790 178.780 -0.990 RESID 150 (L): CA 58.870 58.870 57.797 1.073 RESID 150 (L): CB 41.860 41.860 41.375 0.485 RESID 150 (L): H 8.230 8.230 8.124 0.106 RESID 151 (M): N 115.820 115.820 120.776 -4.956 RESID 151 (M): HA 4.390 4.390 4.105 0.285 RESID 151 (M): C 179.760 179.760 178.381 1.379 RESID 151 (M): CA 57.400 57.400 59.105 -1.706 RESID 151 (M): CB 31.080 31.080 32.775 -1.695 RESID 151 (M): H 8.800 8.800 8.371 0.429 RESID 152 (I): N 120.330 120.330 119.407 0.923 RESID 152 (I): HA 3.840 3.840 3.799 0.041 RESID 152 (I): C 178.660 178.660 178.235 0.425 RESID 152 (I): CA 65.800 65.800 64.047 1.753 RESID 152 (I): CB 38.450 38.450 36.227 2.223 RESID 152 (I): H 8.540 8.540 8.669 -0.129 RESID 153 (K): N 118.930 118.930 119.851 -0.921 RESID 153 (K): HA 4.200 4.200 4.013 0.187 RESID 153 (K): C 179.650 179.650 179.444 0.206 RESID 153 (K): CA 59.980 59.980 58.895 1.085 RESID 153 (K): CB 33.540 33.540 31.968 1.572 RESID 153 (K): H 7.510 7.510 8.043 -0.533 RESID 154 (V): N 119.810 119.810 119.399 0.411 RESID 154 (V): HA 3.630 3.630 3.681 -0.051 RESID 154 (V): C 178.350 178.350 178.399 -0.049 RESID 154 (V): CA 67.230 67.230 65.852 1.378 RESID 154 (V): CB 32.740 32.740 30.936 1.804 RESID 154 (V): H 8.740 8.740 8.174 0.566 RESID 155 (Y): N 118.370 118.370 119.171 -0.801 RESID 155 (Y): HA 4.270 4.270 4.291 -0.021 RESID 155 (Y): C 178.580 178.580 177.912 0.668 RESID 155 (Y): CA 62.910 62.910 60.464 2.446 RESID 155 (Y): CB 37.980 37.980 36.981 0.999 RESID 155 (Y): H 8.520 8.520 8.237 0.283 RESID 156 (E): N 119.900 119.900 121.492 -1.592 RESID 156 (E): HA 4.180 4.180 4.247 -0.067 RESID 156 (E): C 179.270 179.270 178.983 0.287 RESID 156 (E): CA 59.380 59.380 59.391 -0.011 RESID 156 (E): CB 30.210 30.210 29.610 0.600 RESID 156 (E): H 8.250 8.250 8.557 -0.307 RESID 157 (I): N 119.510 119.510 118.498 1.012 RESID 157 (I): HA 4.080 4.080 3.906 0.174 RESID 157 (I): C 177.890 177.890 178.489 -0.599 RESID 157 (I): CA 63.310 63.310 63.270 0.041 RESID 157 (I): CB 38.210 38.210 37.119 1.091 RESID 157 (I): H 7.630 7.630 7.757 -0.127 RESID 158 (T): N 114.240 114.240 116.078 -1.838 RESID 158 (T): HA 4.130 4.130 4.054 0.076 RESID 158 (T): C 175.530 175.530 176.387 -0.857 RESID 158 (T): CA 64.460 64.460 65.853 -1.393 RESID 158 (T): CB 69.610 69.610 69.022 0.588 RESID 158 (T): H 7.770 7.770 8.073 -0.303 RESID 159 (K): N 120.280 120.280 119.108 1.172 RESID 159 (K): HA 4.310 4.310 4.270 0.040 RESID 159 (K): C 177.420 177.420 177.352 0.068 RESID 159 (K): CA 57.400 57.400 57.116 0.284 RESID 159 (K): CB 33.220 33.220 33.200 0.020 RESID 159 (K): H 7.890 7.890 8.371 -0.481 RESID 160 (G): N 107.910 107.910 107.814 0.096 RESID 160 (G): C 174.430 174.430 174.218 0.212 RESID 160 (G): CA 45.980 45.980 45.256 0.724 RESID 160 (G): H 7.930 7.930 7.938 -0.008 RESID 161 (T): N 113.570 113.570 113.332 0.238 RESID 161 (T): HA 4.390 4.390 4.502 -0.112 RESID 161 (T): C 174.790 174.790 172.776 2.014 RESID 161 (T): CA 61.960 61.960 61.096 0.864 RESID 161 (T): CB 70.010 70.010 70.145 -0.135 RESID 161 (T): H 7.970 7.970 7.689 0.281 RESID 162 (V): N 121.980 121.980 121.904 0.076 RESID 162 (V): HA 4.120 4.120 4.401 -0.281 RESID 162 (V): C 176.300 176.300 175.528 0.772 RESID 162 (V): CA 62.830 62.830 62.162 0.668 RESID 162 (V): CB 33.060 33.060 32.255 0.805 RESID 162 (V): H 8.130 8.130 8.476 -0.346 RESID 163 (E): N 124.140 124.140 129.709 -5.569 RESID 163 (E): HA 4.310 4.310 4.207 0.103 RESID 163 (E): C 176.870 176.870 176.449 0.421 RESID 163 (E): CA 57.080 57.080 58.013 -0.933 RESID 163 (E): CB 30.440 30.440 30.505 -0.065 RESID 163 (E): H 8.490 8.490 8.760 -0.270 RESID 164 (S): N 116.800 116.800 112.605 4.195 RESID 164 (S): HA 4.430 4.430 4.502 -0.072 RESID 164 (S): C 174.940 174.940 174.481 0.459 RESID 164 (S): CA 59.070 59.070 58.817 0.253 RESID 164 (S): CB 64.220 64.220 62.542 1.678 RESID 164 (S): H 8.300 8.300 8.128 0.172 RESID 165 (S): C 174.660 174.660 174.047 0.613 RESID 165 (S): CA 58.870 58.870 58.383 0.486 RESID 165 (S): CB 64.060 64.060 63.676 0.384 RESID 166 (A): N 125.490 125.490 124.070 1.420 RESID 166 (A): HA 4.350 4.350 4.074 0.276 RESID 166 (A): C 177.780 177.780 177.845 -0.065 RESID 166 (A): CA 53.000 53.000 52.676 0.324 RESID 166 (A): CB 19.340 19.340 18.283 1.057 RESID 166 (A): H 8.180 8.180 7.576 0.604 RESID 167 (Q): N 118.690 118.690 120.095 -1.405 RESID 167 (Q): HA 4.340 4.340 4.219 0.121 RESID 167 (Q): C 176.680 176.680 178.113 -1.433 RESID 167 (Q): CA 56.250 56.250 57.315 -1.065 RESID 167 (Q): CB 29.650 29.650 29.561 0.089 RESID 167 (Q): H 8.170 8.170 8.698 -0.528 RESID 168 (G): N 109.670 109.670 108.572 1.098 RESID 168 (G): C 174.460 174.460 174.673 -0.213 RESID 168 (G): CA 45.670 45.670 46.143 -0.473 RESID 168 (G): H 8.250 8.250 8.286 -0.036 RESID 169 (T): N 112.660 112.660 119.267 -6.607 RESID 169 (T): HA 4.360 4.360 4.407 -0.047 RESID 169 (T): C 174.720 174.720 172.710 2.010 RESID 169 (T): CA 62.080 62.080 62.022 0.058 RESID 169 (T): CB 69.930 69.930 69.221 0.709 RESID 169 (T): H 8.070 8.070 8.111 -0.041 RESID 170 (D): N 123.090 123.090 123.010 0.080 RESID 170 (D): HA 4.700 4.700 4.543 0.157 RESID 170 (D): C 176.130 176.130 175.487 0.643 RESID 170 (D): CA 54.780 54.780 54.846 -0.066 RESID 170 (D): CB 42.260 42.260 40.812 1.448 RESID 170 (D): H 8.170 8.170 7.788 0.382 RESID 171 (S): N 117.110 117.110 119.496 -2.386 RESID 171 (S): HA 4.430 4.430 4.560 -0.130 RESID 171 (S): C 174.770 174.770 175.211 -0.441 RESID 171 (S): CA 57.960 57.960 56.385 1.575 RESID 171 (S): CB 64.940 64.940 65.147 -0.207 RESID 171 (S): H 8.450 8.450 8.027 0.423 RESID 172 (E): N 122.970 122.970 122.304 0.666 RESID 172 (E): HA 4.030 4.030 3.941 0.089 RESID 172 (E): C 178.860 178.860 178.336 0.524 RESID 172 (E): CA 59.700 59.700 60.537 -0.837 RESID 172 (E): CB 29.650 29.650 29.404 0.246 RESID 172 (E): H 8.830 8.830 8.979 -0.149 RESID 173 (E): N 119.750 119.750 118.063 1.687 RESID 173 (E): HA 3.980 3.980 4.105 -0.125 RESID 173 (E): C 178.920 178.920 178.547 0.373 RESID 173 (E): CA 60.060 60.060 59.014 1.046 RESID 173 (E): CB 29.730 29.730 28.427 1.303 RESID 173 (E): H 8.580 8.580 8.979 -0.399 RESID 174 (L): N 121.860 121.860 121.315 0.545 RESID 174 (L): HA 4.180 4.180 4.097 0.083 RESID 174 (L): C 178.210 178.210 178.969 -0.759 RESID 174 (L): CA 57.880 57.880 57.237 0.643 RESID 174 (L): CB 41.150 41.150 41.161 -0.011 RESID 174 (L): H 7.920 7.920 7.505 0.415 RESID 175 (K): N 118.740 118.740 118.634 0.106 RESID 175 (K): HA 3.780 3.780 4.005 -0.225 RESID 175 (K): C 178.700 178.700 179.027 -0.327 RESID 175 (K): CA 61.170 61.170 59.629 1.541 RESID 175 (K): CB 32.430 32.430 31.896 0.534 RESID 175 (K): H 8.340 8.340 8.406 -0.066 RESID 176 (T): N 113.820 113.820 118.015 -4.195 RESID 176 (T): HA 3.840 3.840 3.987 -0.147 RESID 176 (T): C 176.620 176.620 176.155 0.465 RESID 176 (T): CA 66.910 66.910 67.299 -0.389 RESID 176 (T): CB 69.610 69.610 68.807 0.803 RESID 176 (T): H 7.950 7.950 8.463 -0.513 RESID 177 (L): N 124.380 124.380 122.684 1.696 RESID 177 (L): HA 3.830 3.830 4.082 -0.252 RESID 177 (L): C 177.790 177.790 177.884 -0.094 RESID 177 (L): CA 57.990 57.990 57.936 0.054 RESID 177 (L): CB 42.580 42.580 41.773 0.807 RESID 177 (L): H 7.480 7.480 7.819 -0.339 RESID 178 (L): N 117.230 117.230 119.626 -2.396 RESID 178 (L): HA 3.840 3.840 3.762 0.078 RESID 178 (L): C 179.540 179.540 179.136 0.404 RESID 178 (L): CA 58.390 58.390 57.795 0.595 RESID 178 (L): CB 42.340 42.340 41.352 0.988 RESID 178 (L): H 8.670 8.670 7.840 0.830 RESID 179 (L): N 119.230 119.230 121.317 -2.087 RESID 179 (L): HA 4.080 4.080 4.267 -0.187 RESID 179 (L): C 179.310 179.310 179.639 -0.329 RESID 179 (L): CA 58.390 58.390 57.474 0.916 RESID 179 (L): CB 42.020 42.020 40.680 1.340 RESID 179 (L): H 7.940 7.940 8.597 -0.657 RESID 180 (K): N 121.910 121.910 120.884 1.026 RESID 180 (K): HA 4.190 4.190 4.105 0.085 RESID 180 (K): C 178.740 178.740 179.253 -0.513 RESID 180 (K): CA 59.180 59.180 59.236 -0.056 RESID 180 (K): CB 31.870 31.870 32.026 -0.157 RESID 180 (K): H 7.420 7.420 8.119 -0.699 RESID 181 (F): N 118.220 118.220 119.031 -0.811 RESID 181 (F): HA 4.750 4.750 4.212 0.538 RESID 181 (F): C 178.520 178.520 177.561 0.959 RESID 181 (F): CA 57.080 57.080 60.480 -3.400 RESID 181 (F): CB 37.980 37.980 38.255 -0.275 RESID 181 (F): H 9.000 9.000 8.532 0.468 RESID 182 (S): N 113.300 113.300 114.712 -1.412 RESID 182 (S): HA 3.930 3.930 4.102 -0.172 RESID 182 (S): C 177.080 177.080 177.016 0.064 RESID 182 (S): CA 62.000 62.000 61.842 0.158 RESID 182 (S): CB 63.510 63.510 62.292 1.218 RESID 182 (S): H 8.620 8.620 8.769 -0.149 RESID 183 (E): N 121.540 121.540 122.941 -1.401 RESID 183 (E): HA 4.070 4.070 3.926 0.144 RESID 183 (E): C 179.860 179.860 178.319 1.541 RESID 183 (E): CA 59.780 59.780 59.586 0.194 RESID 183 (E): CB 29.890 29.890 29.647 0.243 RESID 183 (E): H 8.250 8.250 8.517 -0.267 RESID 184 (D): N 121.740 121.740 120.932 0.808 RESID 184 (D): HA 4.510 4.510 4.346 0.164 RESID 184 (D): C 179.570 179.570 178.473 1.097 RESID 184 (D): CA 57.560 57.560 57.498 0.062 RESID 184 (D): CB 40.990 40.990 40.688 0.302 RESID 184 (D): H 8.840 8.840 8.379 0.461 RESID 185 (L): N 121.420 121.420 120.567 0.853 RESID 185 (L): HA 4.130 4.130 4.052 0.078 RESID 185 (L): C 178.840 178.840 178.665 0.175 RESID 185 (L): CA 58.230 58.230 58.427 -0.197 RESID 185 (L): CB 42.650 42.650 41.651 0.999 RESID 185 (L): H 8.350 8.350 8.425 -0.075 RESID 186 (K): N 119.640 119.640 118.610 1.030 RESID 186 (K): HA 4.120 4.120 3.984 0.136 RESID 186 (K): C 178.820 178.820 178.971 -0.151 RESID 186 (K): CA 59.740 59.740 59.699 0.041 RESID 186 (K): CB 32.510 32.510 32.586 -0.076 RESID 186 (K): H 8.220 8.220 8.182 0.038 RESID 187 (A): N 120.160 120.160 121.623 -1.463 RESID 187 (A): HA 4.160 4.160 3.993 0.167 RESID 187 (A): C 180.450 180.450 179.219 1.231 RESID 187 (A): CA 55.140 55.140 55.504 -0.364 RESID 187 (A): CB 18.470 18.470 18.300 0.170 RESID 187 (A): H 8.010 8.010 8.581 -0.571 RESID 188 (E): N 117.930 117.930 118.770 -0.840 RESID 188 (E): HA 4.180 4.180 4.101 0.079 RESID 188 (E): C 178.780 178.780 179.100 -0.320 RESID 188 (E): CA 58.830 58.830 59.066 -0.236 RESID 188 (E): CB 29.970 29.970 29.521 0.449 RESID 188 (E): H 7.640 7.640 8.172 -0.532 RESID 189 (Q): N 117.230 117.230 118.130 -0.900 RESID 189 (Q): HA 4.230 4.230 4.176 0.054 RESID 189 (Q): C 179.190 179.190 178.126 1.064 RESID 189 (Q): CA 59.740 59.740 58.495 1.245 RESID 189 (Q): CB 29.650 29.650 29.341 0.309 RESID 189 (Q): H 8.280 8.280 7.976 0.304 RESID 190 (E): N 118.340 118.340 120.206 -1.866 RESID 190 (E): HA 4.120 4.120 3.911 0.209 RESID 190 (E): C 178.210 178.210 178.726 -0.516 RESID 190 (E): CA 58.750 58.750 58.311 0.439 RESID 190 (E): CB 29.970 29.970 29.533 0.437 RESID 190 (E): H 8.250 8.250 8.530 -0.280 RESID 191 (L): N 118.930 118.930 122.818 -3.888 RESID 191 (L): HA 4.090 4.090 3.888 0.202 RESID 191 (L): C 178.500 178.500 178.550 -0.050 RESID 191 (L): CA 57.000 57.000 58.139 -1.139 RESID 191 (L): CB 42.500 42.500 41.283 1.217 RESID 191 (L): H 7.530 7.530 8.216 -0.686 RESID 192 (H): N 115.650 115.650 117.223 -1.573 RESID 192 (H): HA 4.720 4.720 4.334 0.386 RESID 192 (H): C 176.090 176.090 177.896 -1.806 RESID 192 (H): CA 56.690 56.690 60.587 -3.897 RESID 192 (H): CB 30.760 30.760 29.622 1.138 RESID 192 (H): H 7.450 7.450 8.275 -0.825 RESID 193 (S): N 115.480 115.480 115.643 -0.163 RESID 193 (S): HA 4.310 4.310 4.285 0.025 RESID 193 (S): CA 60.180 60.180 61.381 -1.201 RESID 193 (S): CB 64.060 64.060 62.843 1.217 RESID 193 (S): H 8.020 8.020 8.260 -0.240 RESID 194 (E): C 177.410 177.410 179.208 -1.798 RESID 194 (E): CA 57.840 57.840 58.673 -0.833 RESID 194 (E): CB 29.890 29.890 29.330 0.560 RESID 195 (A): N 122.910 122.910 123.014 -0.104 RESID 195 (A): HA 4.190 4.190 4.081 0.109 RESID 195 (A): C 178.610 178.610 179.342 -0.732 RESID 195 (A): CA 53.790 53.790 54.976 -1.186 RESID 195 (A): CB 19.260 19.260 18.651 0.609 RESID 195 (A): H 8.020 8.020 8.121 -0.101 RESID 196 (K): N 117.770 117.770 118.048 -0.278 RESID 196 (K): HA 4.260 4.260 4.401 -0.141 RESID 196 (K): C 177.400 177.400 176.420 0.980 RESID 196 (K): CA 57.000 57.000 54.565 2.435 RESID 196 (K): CB 32.740 32.740 33.233 -0.493 RESID 196 (K): H 7.990 7.990 8.130 -0.140 RESID 197 (G): N 109.010 109.010 107.865 1.145 RESID 197 (G): C 175.770 175.770 175.295 0.475 RESID 197 (G): CA 46.100 46.100 44.886 1.214 RESID 197 (G): H 8.220 8.220 7.605 0.615 RESID 198 (G): N 109.150 109.150 109.941 -0.791 RESID 198 (G): C 174.760 174.760 175.323 -0.563 RESID 198 (G): CA 46.930 46.930 47.146 -0.216 RESID 198 (G): H 8.210 8.210 8.819 -0.609 RESID 199 (E): N 121.560 121.560 121.828 -0.268 RESID 199 (E): HA 4.020 4.020 4.017 0.003 RESID 199 (E): C 178.500 178.500 178.693 -0.193 RESID 199 (E): CA 59.900 59.900 58.958 0.942 RESID 199 (E): CB 29.570 29.570 28.947 0.623 RESID 199 (E): H 8.510 8.510 8.717 -0.207 RESID 200 (A): N 122.390 122.390 123.280 -0.890 RESID 200 (A): HA 4.200 4.200 4.165 0.035 RESID 200 (A): C 180.360 180.360 179.867 0.493 RESID 200 (A): CA 54.780 54.780 54.828 -0.048 RESID 200 (A): CB 18.390 18.390 18.377 0.013 RESID 200 (A): H 8.190 8.190 7.559 0.631 RESID 201 (L): N 120.800 120.800 119.495 1.305 RESID 201 (L): HA 4.210 4.210 4.466 -0.256 RESID 201 (L): C 179.270 179.270 179.824 -0.554 RESID 201 (L): CA 57.680 57.680 56.868 0.812 RESID 201 (L): CB 42.180 42.180 40.708 1.472 RESID 201 (L): H 7.720 7.720 8.207 -0.487 RESID 202 (L): N 120.680 120.680 121.871 -1.191 RESID 202 (L): HA 3.980 3.980 3.930 0.050 RESID 202 (L): C 179.030 179.030 178.469 0.561 RESID 202 (L): CA 58.430 58.430 58.092 0.338 RESID 202 (L): CB 41.620 41.620 41.427 0.193 RESID 202 (L): H 8.470 8.470 8.912 -0.442 RESID 203 (S): N 113.290 113.290 114.475 -1.185 RESID 203 (S): HA 4.180 4.180 4.095 0.085 RESID 203 (S): C 177.300 177.300 176.853 0.447 RESID 203 (S): CA 62.080 62.080 62.447 -0.367 RESID 203 (S): CB 63.030 63.030 63.023 0.007 RESID 203 (S): H 8.210 8.210 8.419 -0.209 RESID 204 (S): N 117.500 117.500 118.352 -0.852 RESID 204 (S): HA 4.050 4.050 4.129 -0.079 RESID 204 (S): C 177.570 177.570 176.576 0.994 RESID 204 (S): CA 61.880 61.880 61.715 0.165 RESID 204 (S): CB 63.510 63.510 62.884 0.626 RESID 204 (S): H 7.730 7.730 8.345 -0.615 RESID 205 (M): N 122.500 122.500 122.676 -0.176 RESID 205 (M): HA 4.140 4.140 4.107 0.033 RESID 205 (M): C 177.680 177.680 177.863 -0.183 RESID 205 (M): CA 60.140 60.140 59.061 1.079 RESID 205 (M): CB 33.460 33.460 32.632 0.828 RESID 205 (M): H 8.170 8.170 8.296 -0.126 RESID 206 (K): N 121.410 121.410 119.704 1.706 RESID 206 (K): HA 3.750 3.750 3.977 -0.227 RESID 206 (K): C 178.780 178.780 178.971 -0.191 RESID 206 (K): CA 60.330 60.330 59.308 1.022 RESID 206 (K): CB 32.270 32.270 31.888 0.382 RESID 206 (K): H 8.810 8.810 8.444 0.366 RESID 207 (T): N 116.580 116.580 116.026 0.554 RESID 207 (T): HA 4.060 4.060 4.003 0.057 RESID 207 (T): C 176.730 176.730 176.928 -0.198 RESID 207 (T): CA 67.150 67.150 66.929 0.221 RESID 207 (T): CB 69.220 69.220 68.305 0.915 RESID 207 (T): H 7.930 7.930 8.323 -0.393 RESID 208 (Q): N 121.390 121.390 121.467 -0.077 RESID 208 (Q): HA 4.060 4.060 4.042 0.018 RESID 208 (Q): C 178.550 178.550 178.151 0.399 RESID 208 (Q): CA 59.300 59.300 58.775 0.525 RESID 208 (Q): CB 28.860 28.860 28.254 0.606 RESID 208 (Q): H 7.600 7.600 8.376 -0.776 RESID 209 (H): N 122.360 122.360 118.853 3.507 RESID 209 (H): HA 3.830 3.830 4.193 -0.363 RESID 209 (H): C 176.390 176.390 177.166 -0.776 RESID 209 (H): CA 61.720 61.720 60.438 1.282 RESID 209 (H): CB 29.100 29.100 30.095 -0.995 RESID 209 (H): H 8.980 8.980 8.340 0.640 RESID 210 (D): N 120.740 120.740 120.476 0.264 RESID 210 (D): HA 4.350 4.350 4.311 0.039 RESID 210 (D): C 179.490 179.490 178.253 1.237 RESID 210 (D): CA 57.920 57.920 57.888 0.032 RESID 210 (D): CB 40.590 40.590 40.783 -0.193 RESID 210 (D): H 8.770 8.770 8.718 0.052 RESID 211 (E): N 119.010 119.010 120.433 -1.423 RESID 211 (E): HA 3.970 3.970 4.048 -0.078 RESID 211 (E): C 179.070 179.070 178.902 0.168 RESID 211 (E): CA 59.300 59.300 59.026 0.274 RESID 211 (E): CB 29.490 29.490 29.377 0.113 RESID 211 (E): H 7.850 7.850 8.163 -0.313 RESID 212 (L): N 122.500 122.500 119.898 2.602 RESID 212 (L): HA 4.070 4.070 3.892 0.178 RESID 212 (L): C 179.340 179.340 179.097 0.243 RESID 212 (L): CA 58.390 58.390 58.107 0.283 RESID 212 (L): CB 42.180 42.180 41.477 0.702 RESID 212 (L): H 8.070 8.070 8.253 -0.183 RESID 213 (L): N 118.110 118.110 119.268 -1.158 RESID 213 (L): HA 4.200 4.200 3.428 0.772 RESID 213 (L): C 179.610 179.610 178.274 1.336 RESID 213 (L): CA 58.750 58.750 57.989 0.762 RESID 213 (L): CB 41.230 41.230 41.569 -0.339 RESID 213 (L): H 8.370 8.370 8.234 0.136 RESID 214 (K): N 117.290 117.290 117.801 -0.511 RESID 214 (K): HA 3.830 3.830 3.961 -0.131 RESID 214 (K): C 179.900 179.900 179.014 0.886 RESID 214 (K): CA 60.330 60.330 59.218 1.112 RESID 214 (K): CB 32.350 32.350 31.953 0.397 RESID 214 (K): H 7.560 7.560 8.207 -0.647 RESID 215 (K): N 120.330 120.330 120.297 0.033 RESID 215 (K): HA 4.020 4.020 4.138 -0.118 RESID 215 (K): C 180.550 180.550 179.242 1.308 RESID 215 (K): CA 60.100 60.100 58.805 1.295 RESID 215 (K): CB 32.740 32.740 31.938 0.802 RESID 215 (K): H 7.830 7.830 8.048 -0.218 RESID 216 (F): N 117.370 117.370 117.956 -0.586 RESID 216 (F): HA 4.080 4.080 4.273 -0.193 RESID 216 (F): C 178.200 178.200 177.606 0.594 RESID 216 (F): CA 62.120 62.120 59.982 2.138 RESID 216 (F): CB 39.720 39.720 37.938 1.782 RESID 216 (F): H 8.010 8.010 8.647 -0.637 RESID 217 (A): N 118.990 118.990 119.052 -0.062 RESID 217 (A): HA 4.110 4.110 4.238 -0.128 RESID 217 (A): C 177.330 177.330 177.873 -0.543 RESID 217 (A): CA 53.750 53.750 53.002 0.748 RESID 217 (A): CB 17.600 17.600 18.822 -1.222 RESID 217 (A): H 7.720 7.720 7.845 -0.125 RESID 218 (A): N 118.690 118.690 120.967 -2.277 RESID 218 (A): HA 4.360 4.360 4.406 -0.046 RESID 218 (A): C 177.930 177.930 177.875 0.055 RESID 218 (A): CA 52.090 52.090 52.429 -0.339 RESID 218 (A): CB 19.740 19.740 19.812 -0.072 RESID 218 (A): H 7.280 7.280 7.664 -0.384 RESID 219 (L): N 119.980 119.980 121.681 -1.701 RESID 219 (L): HA 4.270 4.270 4.464 -0.194 RESID 219 (L): C 176.150 176.150 175.428 0.722 RESID 219 (L): CA 56.170 56.170 55.041 1.129 RESID 219 (L): CB 42.810 42.810 43.557 -0.747 RESID 219 (L): H 7.050 7.050 7.978 -0.928 RESID 220 (T): N 112.070 112.070 116.361 -4.291 RESID 220 (T): HA 4.700 4.700 4.954 -0.254 RESID 220 (T): C 173.400 173.400 173.098 0.302 RESID 220 (T): CA 58.190 58.190 58.090 0.099 RESID 220 (T): CB 70.960 70.960 70.052 0.908 RESID 220 (T): H 8.040 8.040 8.153 -0.113 RESID 221 (P): HA 4.710 4.710 4.616 0.094 RESID 221 (P): C 176.720 176.720 175.817 0.903 RESID 221 (P): CA 62.910 62.910 62.074 0.836 RESID 221 (P): CB 34.250 34.250 32.749 1.501 RESID 222 (T): N 120.460 120.460 117.602 2.858 RESID 222 (T): HA 4.250 4.250 4.404 -0.154 RESID 222 (T): C 175.190 175.190 175.055 0.135 RESID 222 (T): CA 64.650 64.650 62.337 2.313 RESID 222 (T): CB 70.410 70.410 68.981 1.429 RESID 222 (T): H 8.530 8.530 8.274 0.256 RESID 223 (F): N 122.260 122.260 124.071 -1.811 RESID 223 (F): HA 4.990 4.990 4.580 0.410 RESID 223 (F): C 172.560 172.560 174.740 -2.180 RESID 223 (F): CA 56.770 56.770 57.543 -0.773 RESID 223 (F): CB 40.590 40.590 39.143 1.447 RESID 223 (F): H 8.950 8.950 8.057 0.892 RESID 224 (L): N 123.440 123.440 119.322 4.118 RESID 224 (L): HA 4.670 4.670 4.085 0.585 RESID 224 (L): C 175.090 175.090 177.233 -2.143 RESID 224 (L): CA 54.030 54.030 53.936 0.094 RESID 224 (L): CB 46.300 46.300 42.542 3.758 RESID 224 (L): H 7.210 7.210 7.123 0.087 RESID 225 (T): N 113.010 113.010 114.445 -1.435 RESID 225 (T): HA 4.790 4.790 4.535 0.255 RESID 225 (T): C 176.130 176.130 174.982 1.148 RESID 225 (T): CA 59.860 59.860 60.427 -0.567 RESID 225 (T): CB 72.860 72.860 70.030 2.830 RESID 225 (T): H 9.200 9.200 8.236 0.964 RESID 226 (S): N 115.350 115.350 118.409 -3.059 RESID 226 (S): C 177.410 177.410 175.294 2.116 RESID 226 (S): CA 57.400 57.400 59.431 -2.031 RESID 226 (S): CB 66.200 66.200 63.829 2.371 RESID 226 (S): H 8.830 8.830 8.562 0.268 RESID 227 (E): N 121.200 121.200 124.076 -2.876 RESID 227 (E): HA 4.020 4.020 3.954 0.066 RESID 227 (E): C 177.680 177.680 177.471 0.209 RESID 227 (E): CA 59.500 59.500 58.961 0.539 RESID 227 (E): CB 29.570 29.570 29.749 -0.179 RESID 227 (E): H 8.320 8.320 9.044 -0.724 RESID 228 (D): N 115.350 115.350 117.730 -2.380 RESID 228 (D): HA 4.550 4.550 4.393 0.157 RESID 228 (D): C 177.640 177.640 178.007 -0.367 RESID 228 (D): CA 57.400 57.400 57.221 0.180 RESID 228 (D): CB 43.050 43.050 40.265 2.785 RESID 228 (D): H 7.570 7.570 8.417 -0.847 RESID 229 (I): N 108.150 108.150 115.891 -7.741 RESID 229 (I): HA 4.510 4.510 4.210 0.300 RESID 229 (I): C 173.130 173.130 177.387 -4.257 RESID 229 (I): CA 61.290 61.290 62.967 -1.677 RESID 229 (I): CB 39.400 39.400 38.339 1.061 RESID 229 (I): H 7.190 7.190 7.521 -0.331 RESID 230 (S): N 115.290 115.290 117.576 -2.286 RESID 230 (S): HA 4.760 4.760 4.327 0.433 RESID 230 (S): C 176.060 176.060 173.984 2.076 RESID 230 (S): CA 57.920 57.920 58.369 -0.449 RESID 230 (S): CB 66.120 66.120 62.049 4.071 RESID 230 (S): H 7.460 7.460 8.192 -0.732 RESID 231 (G): C 173.260 173.260 173.116 0.144 RESID 231 (G): CA 45.550 45.550 44.935 0.615 RESID 232 (Y): N 115.290 115.290 117.911 -2.621 RESID 232 (Y): HA 4.700 4.700 4.702 -0.002 RESID 232 (Y): C 172.820 172.820 173.632 -0.812 RESID 232 (Y): CA 55.100 55.100 55.301 -0.201 RESID 232 (Y): CB 39.800 39.800 39.510 0.291 RESID 232 (Y): H 7.370 7.370 7.404 -0.034 RESID 233 (L): N 120.980 120.980 123.135 -2.155 RESID 233 (L): HA 4.430 4.430 4.570 -0.140 RESID 233 (L): C 176.360 176.360 177.244 -0.884 RESID 233 (L): CA 55.660 55.660 54.178 1.482 RESID 233 (L): CB 40.430 40.430 41.733 -1.303 RESID 233 (L): H 8.830 8.830 8.393 0.437 RESID 234 (T): N 116.170 116.170 114.544 1.626 RESID 234 (T): HA 4.010 4.010 3.709 0.301 RESID 234 (T): C 173.070 173.070 174.184 -1.114 RESID 234 (T): CA 62.910 62.910 64.000 -1.090 RESID 234 (T): CB 70.170 70.170 69.165 1.005 RESID 234 (T): H 8.050 8.050 8.357 -0.307 RESID 235 (V): N 117.640 117.640 115.841 1.799 RESID 235 (V): HA 4.210 4.210 4.353 -0.143 RESID 235 (V): C 172.330 172.330 173.258 -0.928 RESID 235 (V): CA 58.750 58.750 57.596 1.154 RESID 235 (V): CB 35.880 35.880 31.921 3.959 RESID 235 (V): H 7.160 7.160 7.493 -0.333 RESID 236 (P): HA 4.190 4.190 4.476 -0.286 RESID 236 (P): C 173.710 173.710 175.721 -2.011 RESID 236 (P): CA 62.830 62.830 61.769 1.062 RESID 236 (P): CB 32.270 32.270 32.876 -0.605 RESID 237 (E): N 113.540 113.540 118.475 -4.935 RESID 237 (E): HA 4.380 4.380 4.046 0.334 RESID 237 (E): C 176.690 176.690 178.641 -1.951 RESID 237 (E): CA 53.750 53.750 54.557 -0.807 RESID 237 (E): CB 33.220 33.220 31.294 1.926 RESID 237 (E): H 7.930 7.930 8.284 -0.354 RESID 238 (Y): N 119.400 119.400 119.536 -0.136 RESID 238 (Y): HA 4.000 4.000 4.395 -0.395 RESID 238 (Y): C 177.610 177.610 176.633 0.977 RESID 238 (Y): CA 62.630 62.630 60.225 2.405 RESID 238 (Y): CB 37.740 37.740 38.562 -0.822 RESID 238 (Y): H 8.490 8.490 8.225 0.265 RESID 239 (G): N 104.160 104.160 103.449 0.711 RESID 239 (G): C 173.350 173.350 173.456 -0.106 RESID 239 (G): CA 45.270 45.270 44.879 0.391 RESID 239 (G): H 7.960 7.960 8.119 -0.159 RESID 240 (A): N 121.860 121.860 124.762 -2.902 RESID 240 (A): HA 4.170 4.170 4.714 -0.544 RESID 240 (A): C 172.160 172.160 174.777 -2.617 RESID 240 (A): CA 50.110 50.110 49.310 0.800 RESID 240 (A): CB 20.930 20.930 19.106 1.824 RESID 240 (A): H 6.910 6.910 7.854 -0.944 RESID 241 (P): HA 4.550 4.550 3.147 1.403 RESID 241 (P): C 176.610 176.610 174.822 1.788 RESID 241 (P): CA 61.520 61.520 62.027 -0.507 RESID 241 (P): CB 33.300 33.300 32.844 0.456 RESID 242 (M): N 114.000 114.000 118.842 -4.842 RESID 242 (M): HA 4.390 4.390 4.521 -0.131 RESID 242 (M): C 173.960 173.960 173.991 -0.031 RESID 242 (M): CA 54.660 54.660 53.483 1.177 RESID 242 (M): CB 34.170 34.170 36.522 -2.352 RESID 242 (M): H 8.040 8.040 7.979 0.061 RESID 243 (N): N 119.570 119.570 122.366 -2.796 RESID 243 (N): HA 4.940 4.940 4.888 0.052 RESID 243 (N): C 174.320 174.320 175.473 -1.153 RESID 243 (N): CA 53.080 53.080 52.160 0.920 RESID 243 (N): CB 38.850 38.850 38.746 0.104 RESID 243 (N): H 7.960 7.960 8.310 -0.350 RESID 244 (A): N 132.250 132.250 128.800 3.450 RESID 244 (A): C 181.580 181.580 178.862 2.718 RESID 244 (A): CA 55.770 55.770 55.169 0.601 RESID 244 (A): CB 19.030 19.030 18.771 0.259 RESID 244 (A): H 12.110 12.110 8.870 3.240 RESID 245 (A): N 125.780 125.780 120.778 5.002 RESID 245 (A): HA 3.870 3.870 3.943 -0.073 RESID 245 (A): C 180.640 180.640 179.074 1.566 RESID 245 (A): CA 55.660 55.660 55.324 0.336 RESID 245 (A): CB 17.840 17.840 18.267 -0.427 RESID 245 (A): H 10.240 10.240 8.798 1.442 RESID 246 (K): N 119.810 119.810 119.332 0.478 RESID 246 (K): HA 3.830 3.830 4.132 -0.302 RESID 246 (K): C 180.500 180.500 178.104 2.396 RESID 246 (K): CA 59.900 59.900 58.611 1.289 RESID 246 (K): CB 31.320 31.320 32.158 -0.838 RESID 246 (K): H 8.470 8.470 8.021 0.449 RESID 247 (W): N 121.170 121.170 121.435 -0.265 RESID 247 (W): HA 4.620 4.620 4.353 0.267 RESID 247 (W): C 176.510 176.510 177.997 -1.487 RESID 247 (W): CA 59.820 59.820 59.746 0.074 RESID 247 (W): CB 29.570 29.570 29.616 -0.046 RESID 247 (W): H 8.330 8.330 8.186 0.144 RESID 248 (A): N 119.130 119.130 120.721 -1.591 RESID 248 (A): HA 4.540 4.540 3.954 0.586 RESID 248 (A): C 182.110 182.110 179.381 2.729 RESID 248 (A): CA 54.190 54.190 55.019 -0.829 RESID 248 (A): CB 18.710 18.710 18.057 0.653 RESID 248 (A): H 7.990 7.990 8.452 -0.462 RESID 249 (K): N 116.000 116.000 119.176 -3.176 RESID 249 (K): HA 3.970 3.970 4.032 -0.062 RESID 249 (K): C 179.380 179.380 178.794 0.586 RESID 249 (K): CA 58.710 58.710 59.560 -0.850 RESID 249 (K): CB 32.510 32.510 32.699 -0.189 RESID 249 (K): H 6.900 6.900 7.780 -0.880 RESID 250 (V): N 122.270 122.270 115.676 6.594 RESID 250 (V): HA 3.340 3.340 3.802 -0.462 RESID 250 (V): C 178.160 178.160 177.485 0.675 RESID 250 (V): CA 66.760 66.760 65.551 1.209 RESID 250 (V): CB 30.840 30.840 31.113 -0.273 RESID 250 (V): H 7.050 7.050 7.936 -0.886 RESID 251 (E): N 120.520 120.520 121.230 -0.710 RESID 251 (E): HA 3.180 3.180 3.747 -0.567 RESID 251 (E): C 179.480 179.480 178.730 0.750 RESID 251 (E): CA 60.690 60.690 60.076 0.614 RESID 251 (E): CB 28.070 28.070 28.949 -0.879 RESID 251 (E): H 8.020 8.020 8.681 -0.661 RESID 252 (G): N 102.930 102.930 107.093 -4.163 RESID 252 (G): C 176.920 176.920 176.587 0.333 RESID 252 (G): CA 47.410 47.410 47.072 0.338 RESID 252 (G): H 7.830 7.830 8.165 -0.335 RESID 253 (M): N 123.200 123.200 122.062 1.138 RESID 253 (M): HA 4.250 4.250 4.059 0.191 RESID 253 (M): C 179.370 179.370 178.614 0.756 RESID 253 (M): CA 59.300 59.300 59.583 -0.283 RESID 253 (M): CB 33.930 33.930 32.584 1.346 RESID 253 (M): H 7.890 7.890 7.820 0.070 RESID 254 (I): N 120.150 120.150 119.519 0.631 RESID 254 (I): HA 3.560 3.560 3.590 -0.030 RESID 254 (I): C 177.250 177.250 177.951 -0.701 RESID 254 (I): CA 66.520 66.520 65.560 0.960 RESID 254 (I): CB 38.290 38.290 37.636 0.654 RESID 254 (I): H 8.260 8.260 8.744 -0.484 RESID 255 (H): N 119.810 119.810 119.325 0.485 RESID 255 (H): HA 4.000 4.000 4.133 -0.133 RESID 255 (H): C 176.460 176.460 177.360 -0.900 RESID 255 (H): CA 60.330 60.330 60.020 0.311 RESID 255 (H): CB 31.630 31.630 29.574 2.056 RESID 255 (H): H 8.900 8.900 8.576 0.324 RESID 256 (G): N 103.160 103.160 106.754 -3.594 RESID 256 (G): C 176.320 176.320 176.269 0.051 RESID 256 (G): CA 46.890 46.890 47.018 -0.128 RESID 256 (G): H 8.030 8.030 8.468 -0.438 RESID 257 (K): N 119.510 119.510 122.504 -2.994 RESID 257 (K): HA 4.000 4.000 4.152 -0.152 RESID 257 (K): C 178.660 178.660 179.468 -0.808 RESID 257 (K): CA 56.490 56.490 57.277 -0.787 RESID 257 (K): CB 31.550 31.550 31.745 -0.195 RESID 257 (K): H 7.120 7.120 7.782 -0.662 RESID 258 (L): N 120.570 120.570 119.941 0.629 RESID 258 (L): HA 3.930 3.930 3.864 0.066 RESID 258 (L): C 177.230 177.230 176.970 0.260 RESID 258 (L): CA 57.520 57.520 57.436 0.084 RESID 258 (L): CB 42.970 42.970 42.154 0.816 RESID 258 (L): H 8.060 8.060 8.249 -0.189 RESID 259 (E): N 114.590 114.590 115.027 -0.437 RESID 259 (E): HA 4.280 4.280 4.313 -0.033 RESID 259 (E): C 176.230 176.230 176.505 -0.275 RESID 259 (E): CA 55.340 55.340 55.130 0.210 RESID 259 (E): CB 29.330 29.330 29.502 -0.172 RESID 259 (E): H 7.330 7.330 7.688 -0.358 RESID 260 (S): N 115.240 115.240 117.935 -2.695 RESID 260 (S): HA 4.490 4.490 4.396 0.094 RESID 260 (S): C 173.770 173.770 176.132 -2.362 RESID 260 (S): CA 58.350 58.350 58.147 0.203 RESID 260 (S): CB 65.090 65.090 63.928 1.162 RESID 260 (S): H 7.130 7.130 7.679 -0.549 RESID 261 (S): C 174.600 174.600 174.850 -0.250 RESID 261 (S): CA 59.980 59.980 61.023 -1.044 RESID 261 (S): CB 63.750 63.750 63.309 0.441 RESID 262 (E): N 121.800 121.800 120.210 1.590 RESID 262 (E): HA 4.470 4.470 4.386 0.084 RESID 262 (E): C 174.650 174.650 175.092 -0.442 RESID 262 (E): CA 55.620 55.620 55.686 -0.066 RESID 262 (E): CB 30.210 30.210 29.883 0.327 RESID 262 (E): H 7.840 7.840 7.949 -0.109 RESID 263 (V): N 124.080 124.080 123.874 0.206 RESID 263 (V): HA 4.250 4.250 4.206 0.044 RESID 263 (V): C 174.460 174.460 173.850 0.610 RESID 263 (V): CA 59.820 59.820 58.719 1.101 RESID 263 (V): CB 33.620 33.620 33.332 0.288 RESID 263 (V): H 8.020 8.020 8.158 -0.138 RESID 264 (P): HA 4.520 4.520 4.310 0.210 RESID 266 (N): C 176.490 176.490 177.391 -0.901 RESID 266 (N): CA 54.780 54.780 55.109 -0.329 RESID 266 (N): CB 38.060 38.060 37.668 0.392 RESID 267 (L): N 120.680 120.680 122.323 -1.643 RESID 267 (L): HA 4.010 4.010 3.895 0.115 RESID 267 (L): C 178.050 178.050 177.709 0.341 RESID 267 (L): CA 58.830 58.830 57.918 0.912 RESID 267 (L): CB 42.340 42.340 41.670 0.670 RESID 267 (L): H 7.660 7.660 8.043 -0.383 RESID 268 (K): N 116.740 116.740 119.481 -2.741 RESID 268 (K): HA 3.730 3.730 3.744 -0.014 RESID 268 (K): C 178.520 178.520 178.581 -0.061 RESID 268 (K): CA 61.800 61.800 59.824 1.976 RESID 268 (K): CB 32.110 32.110 32.291 -0.181 RESID 268 (K): H 8.280 8.280 8.523 -0.243 RESID 269 (A): N 121.270 121.270 121.991 -0.721 RESID 269 (A): HA 4.240 4.240 4.090 0.150 RESID 269 (A): C 180.890 180.890 179.949 0.941 RESID 269 (A): CA 55.180 55.180 55.090 0.090 RESID 269 (A): CB 18.470 18.470 18.141 0.329 RESID 269 (A): H 7.710 7.710 7.897 -0.187 RESID 270 (L): N 119.980 119.980 119.658 0.322 RESID 270 (L): HA 4.090 4.090 4.082 0.008 RESID 270 (L): C 179.330 179.330 179.814 -0.484 RESID 270 (L): CA 58.070 58.070 57.822 0.248 RESID 270 (L): CB 42.420 42.420 41.901 0.519 RESID 270 (L): H 7.750 7.750 8.167 -0.417 RESID 271 (V): N 118.450 118.450 119.695 -1.245 RESID 271 (V): HA 3.830 3.830 3.772 0.058 RESID 271 (V): C 177.110 177.110 177.910 -0.800 RESID 271 (V): CA 67.710 67.710 67.001 0.709 RESID 271 (V): CB 31.710 31.710 31.317 0.393 RESID 271 (V): H 8.560 8.560 8.514 0.046 RESID 272 (A): N 122.560 122.560 122.018 0.542 RESID 272 (A): HA 3.880 3.880 3.965 -0.085 RESID 272 (A): C 178.700 178.700 179.527 -0.827 RESID 272 (A): CA 56.130 56.130 55.461 0.669 RESID 272 (A): CB 18.390 18.390 18.165 0.225 RESID 272 (A): H 8.120 8.120 8.458 -0.338 RESID 273 (E): N 117.290 117.290 119.184 -1.894 RESID 273 (E): HA 3.990 3.990 4.020 -0.030 RESID 273 (E): C 178.630 178.630 179.141 -0.511 RESID 273 (E): CA 60.140 60.140 59.317 0.823 RESID 273 (E): CB 29.970 29.970 29.604 0.366 RESID 273 (E): H 7.670 7.670 8.165 -0.495 RESID 274 (L): N 120.450 120.450 121.347 -0.897 RESID 274 (L): HA 4.000 4.000 4.048 -0.048 RESID 274 (L): C 178.400 178.400 178.904 -0.504 RESID 274 (L): CA 58.910 58.910 58.021 0.889 RESID 274 (L): CB 43.530 43.530 42.107 1.423 RESID 274 (L): H 8.420 8.420 8.252 0.168 RESID 275 (I): N 117.580 117.580 120.762 -3.182 RESID 275 (I): HA 3.530 3.530 3.585 -0.055 RESID 275 (I): C 178.850 178.850 178.450 0.400 RESID 275 (I): CA 66.080 66.080 65.819 0.261 RESID 275 (I): CB 38.770 38.770 37.778 0.992 RESID 275 (I): H 8.700 8.700 8.346 0.354 RESID 276 (E): N 119.100 119.100 119.063 0.037 RESID 276 (E): HA 4.000 4.000 4.141 -0.141 RESID 276 (E): C 178.540 178.540 179.445 -0.905 RESID 276 (E): CA 60.450 60.450 59.481 0.969 RESID 276 (E): CB 30.520 30.520 29.375 1.145 RESID 276 (E): H 7.950 7.950 8.037 -0.087 RESID 277 (L): N 120.590 120.590 119.631 0.959 RESID 277 (L): HA 4.220 4.220 4.259 -0.039 RESID 277 (L): C 179.520 179.520 179.327 0.193 RESID 277 (L): CA 58.350 58.350 57.860 0.490 RESID 277 (L): CB 43.290 43.290 41.157 2.133 RESID 277 (L): H 8.550 8.550 8.307 0.243 RESID 278 (R): N 116.470 116.470 119.634 -3.164 RESID 278 (R): HA 3.740 3.740 4.121 -0.381 RESID 278 (R): C 179.190 179.190 178.502 0.688 RESID 278 (R): CA 61.680 61.680 58.633 3.047 RESID 278 (R): CB 31.400 31.400 30.078 1.322 RESID 278 (R): H 8.590 8.590 8.335 0.255 RESID 279 (A): N 120.470 120.470 123.866 -3.396 RESID 279 (A): HA 3.910 3.910 4.051 -0.141 RESID 279 (A): C 181.350 181.350 179.681 1.669 RESID 279 (A): CA 55.700 55.700 55.303 0.397 RESID 279 (A): CB 17.280 17.280 18.429 -1.149 RESID 279 (A): H 8.050 8.050 8.136 -0.086 RESID 280 (Q): N 120.070 120.070 117.770 2.300 RESID 280 (Q): HA 4.020 4.020 3.952 0.068 RESID 280 (Q): C 179.490 179.490 178.684 0.806 RESID 280 (Q): CA 59.300 59.300 58.867 0.433 RESID 280 (Q): CB 29.180 29.180 28.683 0.497 RESID 280 (Q): H 8.300 8.300 8.100 0.200 RESID 281 (M): N 119.810 119.810 118.749 1.061 RESID 281 (M): HA 3.730 3.730 4.242 -0.512 RESID 281 (M): C 177.490 177.490 178.700 -1.210 RESID 281 (M): CA 60.690 60.690 57.214 3.476 RESID 281 (M): CB 33.930 33.930 31.899 2.030 RESID 281 (M): H 8.420 8.420 8.320 0.100 RESID 282 (M): N 114.000 114.000 118.798 -4.798 RESID 282 (M): HA 3.880 3.880 4.284 -0.404 RESID 282 (M): C 177.650 177.650 178.555 -0.905 RESID 282 (M): CA 58.670 58.670 57.482 1.188 RESID 282 (M): CB 33.300 33.300 31.609 1.691 RESID 282 (M): H 7.890 7.890 8.445 -0.555 RESID 283 (A): N 119.970 119.970 123.015 -3.045 RESID 283 (A): HA 4.140 4.140 4.081 0.059 RESID 283 (A): C 180.580 180.580 179.674 0.906 RESID 283 (A): CA 54.110 54.110 54.912 -0.802 RESID 283 (A): CB 17.680 17.680 18.209 -0.529 RESID 283 (A): H 7.580 7.580 8.202 -0.622 RESID 284 (L): N 120.920 120.920 119.198 1.722 RESID 284 (L): HA 3.960 3.960 3.971 -0.011 RESID 284 (L): C 177.910 177.910 179.211 -1.301 RESID 284 (L): CA 57.920 57.920 57.281 0.639 RESID 284 (L): CB 42.500 42.500 41.998 0.501 RESID 284 (L): H 7.460 7.460 8.089 -0.629 RESID 285 (L): N 116.470 116.470 120.324 -3.854 RESID 285 (L): HA 3.680 3.680 3.907 -0.227 RESID 285 (L): C 178.310 178.310 176.779 1.531 RESID 285 (L): CA 57.440 57.440 57.631 -0.191 RESID 285 (L): CB 43.050 43.050 42.088 0.962 RESID 285 (L): H 6.980 6.980 8.379 -1.399 RESID 286 (Y): N 111.080 111.080 113.392 -2.312 RESID 286 (Y): HA 4.900 4.900 4.593 0.307 RESID 286 (Y): C 176.090 176.090 175.800 0.290 RESID 286 (Y): CA 56.050 56.050 56.727 -0.677 RESID 286 (Y): CB 40.910 40.910 38.571 2.339 RESID 286 (Y): H 7.660 7.660 7.704 -0.044 RESID 287 (G): N 108.260 108.260 109.541 -1.281 RESID 287 (G): CA 44.320 44.320 42.961 1.359 RESID 287 (G): H 7.750 7.750 7.471 0.279 RESID 289 (I): HA 3.490 3.490 3.806 -0.316 RESID 289 (I): CA 63.580 63.580 62.331 1.249 RESID 289 (I): CB 38.280 38.280 37.630 0.650 RESID 290 (G): CA 45.740 45.740 45.310 0.430 N HA C CA CB H RESID 71 (T): -7.164 -0.035 -0.121 -0.767 1.146 -0.955 RESID 72 (L): -2.710 ----- -0.340 -0.433 0.978 0.311 RESID 73 (D): -3.200 -0.128 0.829 0.395 0.654 -0.344 RESID 74 (V): 0.905 -0.020 1.127 0.810 0.254 -0.289 RESID 75 (L): 0.552 0.097 -0.170 -0.056 1.742 -0.359 RESID 76 (R): -1.157 -0.065 -0.874 1.026 0.341 -0.159 RESID 77 (G): -3.042 ----- 0.080 0.424 ----- -0.593 RESID 78 (E): -2.849 0.257 -0.135 -0.501 1.844 -0.212 RESID 79 (L): -4.619 0.535 0.594 -1.469 3.259 -0.430 RESID 80 (R): 0.508 -0.305 -0.388 2.909 1.753 -0.431 RESID 81 (G): 1.114 ----- -2.822 1.187 ----- 0.428 RESID 82 (Q): ----- ----- 0.544 -0.783 0.368 ----- RESID 83 (R): -0.572 -0.023 -0.938 -0.442 -0.410 -1.313 RESID 84 (E): -1.208 -0.120 -0.210 1.347 -0.197 0.057 RESID 85 (A): 0.477 0.096 0.631 0.297 -0.276 -0.130 RESID 86 (F): -1.097 -0.167 -0.133 1.006 0.278 -0.999 RESID 87 (L): -2.686 0.074 0.341 -0.348 0.457 -0.708 RESID 88 (S): -1.446 -0.011 -1.271 0.445 ----- -0.387 RESID 89 (E): -1.031 -0.013 0.065 -0.099 -0.026 -0.445 RESID 90 (I): 0.179 -0.173 -1.141 0.985 -0.089 -0.693 RESID 91 (I): -3.143 -0.449 -0.533 2.704 0.328 -0.408 RESID 92 (K): -2.742 -0.074 -0.660 0.158 0.119 -0.623 RESID 93 (S): 0.250 0.090 0.522 -1.701 1.237 -0.051 RESID 94 (D): 2.442 0.243 0.850 -0.131 0.801 -0.060 RESID 95 (G): 0.583 ----- -0.933 -1.405 ----- 0.494 RESID 97 (F): ----- 0.608 0.142 -0.214 0.178 ----- RESID 98 (T): 0.733 0.528 2.767 -0.004 1.714 0.904 RESID 99 (I): -1.209 0.112 -0.547 -2.440 -0.984 1.795 RESID 100 (L): -0.467 0.024 1.426 -0.275 -0.041 -0.179 RESID 101 (Q): 3.011 -0.127 ----- 0.754 3.265 -0.353 RESID 102 (L): ----- ----- -0.503 0.456 -0.294 ----- RESID 103 (V): 1.428 -0.252 -0.079 0.028 1.080 0.052 RESID 104 (G): -0.064 ----- -1.128 0.741 ----- -0.162 RESID 105 (Y): -1.871 -0.597 -0.683 3.999 -0.384 -0.472 RESID 106 (L): -0.884 -0.066 -0.171 0.621 1.154 -0.611 RESID 107 (R): -2.149 -0.229 0.818 -0.146 1.426 0.367 RESID 108 (V): 1.707 -0.271 0.098 1.008 -1.285 0.282 RESID 109 (V): -6.556 0.851 -2.001 -3.732 -1.278 -0.118 RESID 110 (D): 3.734 0.301 -0.960 1.921 3.622 -1.251 RESID 111 (T): -9.453 0.934 -1.599 -4.354 0.984 -1.680 RESID 112 (D): -3.576 -0.438 1.147 0.445 -1.640 0.772 RESID 113 (L): 2.231 -0.195 2.391 -0.547 -1.039 1.753 RESID 114 (L): -0.440 -0.004 0.873 -0.085 -0.049 0.552 RESID 115 (L): 1.363 -0.227 -2.431 0.938 2.502 0.096 RESID 116 (K): -3.341 -0.299 1.049 0.197 -0.373 -0.228 RESID 117 (V): -0.731 -0.729 -0.127 2.776 -0.880 -0.325 RESID 118 (D): 4.386 -0.300 1.169 1.774 1.873 0.415 RESID 119 (S): 2.326 -0.382 1.075 0.915 0.314 0.021 RESID 120 (T): 1.366 0.041 0.927 -0.097 -0.379 -0.058 RESID 121 (K): -0.385 -0.192 0.205 1.658 2.274 -0.206 RESID 122 (V): -0.444 -0.541 1.913 2.799 0.765 -0.219 RESID 123 (D): 1.626 0.091 0.325 0.036 1.084 0.311 RESID 124 (E): -0.293 -0.014 0.850 0.856 0.323 0.421 RESID 125 (A): -1.136 -0.300 -0.686 0.689 1.711 0.135 RESID 126 (G): -0.034 ----- -0.198 0.363 ----- -0.064 RESID 127 (K): -1.380 -0.074 1.750 0.849 0.586 -0.202 RESID 128 (K): -0.784 0.028 0.854 -0.055 0.261 -0.631 RESID 129 (V): 0.933 -0.086 -0.551 0.374 0.264 -0.076 RESID 130 (K): -0.240 -0.196 -0.161 0.270 1.461 0.534 RESID 131 (A): -2.155 0.213 1.229 -0.022 0.287 -0.500 RESID 132 (Y): 0.280 0.303 -1.491 -0.350 0.149 -0.127 RESID 133 (L): -1.366 0.316 -0.541 -0.246 -1.312 -0.174 RESID 134 (E): 0.338 -0.278 1.432 1.294 0.263 -0.328 RESID 135 (K): 1.187 -0.124 0.585 0.869 -0.349 0.168 RESID 136 (I): -3.092 0.377 -1.046 0.289 -0.404 -0.304 RESID 137 (G): -0.787 ----- 0.157 1.070 ----- -0.283 RESID 138 (I): 1.951 -0.085 -0.900 0.000 -0.634 0.189 RESID 139 (R): -2.155 0.118 -0.026 -0.416 1.677 -0.311 RESID 140 (G): -3.828 ----- 0.320 0.223 ----- -0.041 RESID 141 (D): ----- 0.076 -1.728 -0.193 -0.971 ----- RESID 142 (S): -1.348 -0.002 0.727 -1.498 1.621 0.019 RESID 143 (V): 0.156 -0.045 -0.932 0.806 -0.708 0.424 RESID 144 (E): 1.512 -0.488 -1.016 3.995 0.070 1.125 RESID 145 (A): -4.149 0.051 0.830 0.353 1.173 0.384 RESID 146 (A): -1.626 0.102 0.008 0.346 0.336 -0.312 RESID 147 (L): -0.638 -0.154 0.654 0.484 1.361 0.089 RESID 148 (D): 1.491 0.267 0.479 0.377 -0.197 0.392 RESID 149 (N): 0.548 0.120 -0.114 -0.534 -0.202 -0.408 RESID 150 (L): 1.712 -0.223 -0.990 1.073 0.485 0.106 RESID 151 (M): -4.956 0.285 1.379 -1.706 -1.695 0.429 RESID 152 (I): 0.923 0.041 0.425 1.753 2.223 -0.129 RESID 153 (K): -0.921 0.187 0.206 1.085 1.572 -0.533 RESID 154 (V): 0.411 -0.051 -0.049 1.378 1.804 0.566 RESID 155 (Y): -0.801 -0.021 0.668 2.446 0.999 0.283 RESID 156 (E): -1.592 -0.067 0.287 -0.011 0.600 -0.307 RESID 157 (I): 1.012 0.174 -0.599 0.041 1.091 -0.127 RESID 158 (T): -1.838 0.076 -0.857 -1.393 0.588 -0.303 RESID 159 (K): 1.172 0.040 0.068 0.284 0.020 -0.481 RESID 160 (G): 0.096 ----- 0.212 0.724 ----- -0.008 RESID 161 (T): 0.238 -0.112 2.014 0.864 -0.135 0.281 RESID 162 (V): 0.076 -0.281 0.772 0.668 0.805 -0.346 RESID 163 (E): -5.569 0.103 0.421 -0.933 -0.065 -0.270 RESID 164 (S): 4.195 -0.072 0.459 0.253 1.678 0.172 RESID 165 (S): ----- ----- 0.613 0.486 0.384 ----- RESID 166 (A): 1.420 0.276 -0.065 0.324 1.057 0.604 RESID 167 (Q): -1.405 0.121 -1.433 -1.065 0.089 -0.528 RESID 168 (G): 1.098 ----- -0.213 -0.473 ----- -0.036 RESID 169 (T): -6.607 -0.047 2.010 0.058 0.709 -0.041 RESID 170 (D): 0.080 0.157 0.643 -0.066 1.448 0.382 RESID 171 (S): -2.386 -0.130 -0.441 1.575 -0.207 0.423 RESID 172 (E): 0.666 0.089 0.524 -0.837 0.246 -0.149 RESID 173 (E): 1.687 -0.125 0.373 1.046 1.303 -0.399 RESID 174 (L): 0.545 0.083 -0.759 0.643 -0.011 0.415 RESID 175 (K): 0.106 -0.225 -0.327 1.541 0.534 -0.066 RESID 176 (T): -4.195 -0.147 0.465 -0.389 0.803 -0.513 RESID 177 (L): 1.696 -0.252 -0.094 0.054 0.807 -0.339 RESID 178 (L): -2.396 0.078 0.404 0.595 0.988 0.830 RESID 179 (L): -2.087 -0.187 -0.329 0.916 1.340 -0.657 RESID 180 (K): 1.026 0.085 -0.513 -0.056 -0.157 -0.699 RESID 181 (F): -0.811 0.538 0.959 -3.400 -0.275 0.468 RESID 182 (S): -1.412 -0.172 0.064 0.158 1.218 -0.149 RESID 183 (E): -1.401 0.144 1.541 0.194 0.243 -0.267 RESID 184 (D): 0.808 0.164 1.097 0.062 0.302 0.461 RESID 185 (L): 0.853 0.078 0.175 -0.197 0.999 -0.075 RESID 186 (K): 1.030 0.136 -0.151 0.041 -0.076 0.038 RESID 187 (A): -1.463 0.167 1.231 -0.364 0.170 -0.571 RESID 188 (E): -0.840 0.079 -0.320 -0.236 0.449 -0.532 RESID 189 (Q): -0.900 0.054 1.064 1.245 0.309 0.304 RESID 190 (E): -1.866 0.209 -0.516 0.439 0.437 -0.280 RESID 191 (L): -3.888 0.202 -0.050 -1.139 1.217 -0.686 RESID 192 (H): -1.573 0.386 -1.806 -3.897 1.138 -0.825 RESID 193 (S): -0.163 0.025 ----- -1.201 1.217 -0.240 RESID 194 (E): ----- ----- -1.798 -0.833 0.560 ----- RESID 195 (A): -0.104 0.109 -0.732 -1.186 0.609 -0.101 RESID 196 (K): -0.278 -0.141 0.980 2.435 -0.493 -0.140 RESID 197 (G): 1.145 ----- 0.475 1.214 ----- 0.615 RESID 198 (G): -0.791 ----- -0.563 -0.216 ----- -0.609 RESID 199 (E): -0.268 0.003 -0.193 0.942 0.623 -0.207 RESID 200 (A): -0.890 0.035 0.493 -0.048 0.013 0.631 RESID 201 (L): 1.305 -0.256 -0.554 0.812 1.472 -0.487 RESID 202 (L): -1.191 0.050 0.561 0.338 0.193 -0.442 RESID 203 (S): -1.185 0.085 0.447 -0.367 0.007 -0.209 RESID 204 (S): -0.852 -0.079 0.994 0.165 0.626 -0.615 RESID 205 (M): -0.176 0.033 -0.183 1.079 0.828 -0.126 RESID 206 (K): 1.706 -0.227 -0.191 1.022 0.382 0.366 RESID 207 (T): 0.554 0.057 -0.198 0.221 0.915 -0.393 RESID 208 (Q): -0.077 0.018 0.399 0.525 0.606 -0.776 RESID 209 (H): 3.507 -0.363 -0.776 1.282 -0.995 0.640 RESID 210 (D): 0.264 0.039 1.237 0.032 -0.193 0.052 RESID 211 (E): -1.423 -0.078 0.168 0.274 0.113 -0.313 RESID 212 (L): 2.602 0.178 0.243 0.283 0.702 -0.183 RESID 213 (L): -1.158 0.772 1.336 0.762 -0.339 0.136 RESID 214 (K): -0.511 -0.131 0.886 1.112 0.397 -0.647 RESID 215 (K): 0.033 -0.118 1.308 1.295 0.802 -0.218 RESID 216 (F): -0.586 -0.193 0.594 2.138 1.782 -0.637 RESID 217 (A): -0.062 -0.128 -0.543 0.748 -1.222 -0.125 RESID 218 (A): -2.277 -0.046 0.055 -0.339 -0.072 -0.384 RESID 219 (L): -1.701 -0.194 0.722 1.129 -0.747 -0.928 RESID 220 (T): -4.291 -0.254 0.302 0.099 0.908 -0.113 RESID 221 (P): ----- 0.094 0.903 0.836 1.501 ----- RESID 222 (T): 2.858 -0.154 0.135 2.313 1.429 0.256 RESID 223 (F): -1.811 0.410 -2.180 -0.773 1.447 0.892 RESID 224 (L): 4.118 0.585 -2.143 0.094 3.758 0.087 RESID 225 (T): -1.435 0.255 1.148 -0.567 2.830 0.964 RESID 226 (S): -3.059 ----- 2.116 -2.031 2.371 0.268 RESID 227 (E): -2.876 0.066 0.209 0.539 -0.179 -0.724 RESID 228 (D): -2.380 0.157 -0.367 0.180 2.785 -0.847 RESID 229 (I): -7.741 0.300 -4.257 -1.677 1.061 -0.331 RESID 230 (S): -2.286 0.433 2.076 -0.449 4.071 -0.732 RESID 231 (G): ----- ----- 0.144 0.615 ----- ----- RESID 232 (Y): -2.621 -0.002 -0.812 -0.201 0.291 -0.034 RESID 233 (L): -2.155 -0.140 -0.884 1.482 -1.303 0.437 RESID 234 (T): 1.626 0.301 -1.114 -1.090 1.005 -0.307 RESID 235 (V): 1.799 -0.143 -0.928 1.154 3.959 -0.333 RESID 236 (P): ----- -0.286 -2.011 1.062 -0.605 ----- RESID 237 (E): -4.935 0.334 -1.951 -0.807 1.926 -0.354 RESID 238 (Y): -0.136 -0.395 0.977 2.405 -0.822 0.265 RESID 239 (G): 0.711 ----- -0.106 0.391 ----- -0.159 RESID 240 (A): -2.902 -0.544 -2.617 0.800 1.824 -0.944 RESID 241 (P): ----- 1.403 1.788 -0.507 0.456 ----- RESID 242 (M): -4.842 -0.131 -0.031 1.177 -2.352 0.061 RESID 243 (N): -2.796 0.052 -1.153 0.920 0.104 -0.350 RESID 244 (A): 3.450 ----- 2.718 0.601 0.259 3.240 RESID 245 (A): 5.002 -0.073 1.566 0.336 -0.427 1.442 RESID 246 (K): 0.478 -0.302 2.396 1.289 -0.838 0.449 RESID 247 (W): -0.265 0.267 -1.487 0.074 -0.046 0.144 RESID 248 (A): -1.591 0.586 2.729 -0.829 0.653 -0.462 RESID 249 (K): -3.176 -0.062 0.586 -0.850 -0.189 -0.880 RESID 250 (V): 6.594 -0.462 0.675 1.209 -0.273 -0.886 RESID 251 (E): -0.710 -0.567 0.750 0.614 -0.879 -0.661 RESID 252 (G): -4.163 ----- 0.333 0.338 ----- -0.335 RESID 253 (M): 1.138 0.191 0.756 -0.283 1.346 0.070 RESID 254 (I): 0.631 -0.030 -0.701 0.960 0.654 -0.484 RESID 255 (H): 0.485 -0.133 -0.900 0.311 2.056 0.324 RESID 256 (G): -3.594 ----- 0.051 -0.128 ----- -0.438 RESID 257 (K): -2.994 -0.152 -0.808 -0.787 -0.195 -0.662 RESID 258 (L): 0.629 0.066 0.260 0.084 0.816 -0.189 RESID 259 (E): -0.437 -0.033 -0.275 0.210 -0.172 -0.358 RESID 260 (S): -2.695 0.094 -2.362 0.203 1.162 -0.549 RESID 261 (S): ----- ----- -0.250 -1.044 0.441 ----- RESID 262 (E): 1.590 0.084 -0.442 -0.066 0.327 -0.109 RESID 263 (V): 0.206 0.044 0.610 1.101 0.288 -0.138 RESID 264 (P): ----- 0.210 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.901 -0.329 0.392 ----- RESID 267 (L): -1.643 0.115 0.341 0.912 0.670 -0.383 RESID 268 (K): -2.741 -0.014 -0.061 1.976 -0.181 -0.243 RESID 269 (A): -0.721 0.150 0.941 0.090 0.329 -0.187 RESID 270 (L): 0.322 0.008 -0.484 0.248 0.519 -0.417 RESID 271 (V): -1.245 0.058 -0.800 0.709 0.393 0.046 RESID 272 (A): 0.542 -0.085 -0.827 0.669 0.225 -0.338 RESID 273 (E): -1.894 -0.030 -0.511 0.823 0.366 -0.495 RESID 274 (L): -0.897 -0.048 -0.504 0.889 1.423 0.168 RESID 275 (I): -3.182 -0.055 0.400 0.261 0.992 0.354 RESID 276 (E): 0.037 -0.141 -0.905 0.969 1.145 -0.087 RESID 277 (L): 0.959 -0.039 0.193 0.490 2.133 0.243 RESID 278 (R): -3.164 -0.381 0.688 3.047 1.322 0.255 RESID 279 (A): -3.396 -0.141 1.669 0.397 -1.149 -0.086 RESID 280 (Q): 2.300 0.068 0.806 0.433 0.497 0.200 RESID 281 (M): 1.061 -0.512 -1.210 3.476 2.030 0.100 RESID 282 (M): -4.798 -0.404 -0.905 1.188 1.691 -0.555 RESID 283 (A): -3.045 0.059 0.906 -0.802 -0.529 -0.622 RESID 284 (L): 1.722 -0.011 -1.301 0.639 0.501 -0.629 RESID 285 (L): -3.854 -0.227 1.531 -0.191 0.962 -1.399 RESID 286 (Y): -2.312 0.307 0.290 -0.677 2.339 -0.044 RESID 287 (G): -1.281 ----- ----- 1.359 ----- 0.279 RESID 289 (I): ----- -0.316 ----- 1.249 0.650 ----- RESID 290 (G): ----- ----- ----- 0.430 ----- ----- DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 203 Average Difference: 0.732 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 222 Average Difference: 0.007 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 212 Average Difference: -0.050 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 217 Average Difference: -0.323 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 199 Average Difference: -0.584 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 203 Average Difference: 0.107 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 121.865 4.735 RESID 70 (K): HA 4.360 4.360 4.853 -0.493 RESID 70 (K): C 176.000 176.000 174.713 1.287 RESID 70 (K): CA 56.450 56.450 55.975 0.475 RESID 70 (K): CB 33.850 33.850 34.270 -0.420 RESID 70 (K): H 8.530 8.530 8.339 0.191 RESID 71 (T): N 111.030 111.030 115.435 -4.405 RESID 71 (T): HA 4.400 4.400 4.481 -0.081 RESID 71 (T): C 175.650 175.650 174.618 1.032 RESID 71 (T): CA 60.610 60.610 61.058 -0.448 RESID 71 (T): CB 71.520 71.520 69.906 1.614 RESID 71 (T): H 7.390 7.390 8.051 -0.661 RESID 72 (L): N 121.560 121.560 123.103 -1.543 RESID 72 (L): C 177.870 177.870 178.396 -0.526 RESID 72 (L): CA 58.480 58.480 58.916 -0.436 RESID 72 (L): CB 42.180 42.180 41.738 0.442 RESID 72 (L): H 8.980 8.980 8.647 0.333 RESID 73 (D): N 115.530 115.530 119.337 -3.807 RESID 73 (D): HA 4.330 4.330 4.372 -0.042 RESID 73 (D): C 179.290 179.290 178.560 0.730 RESID 73 (D): CA 57.840 57.840 57.846 -0.006 RESID 73 (D): CB 40.830 40.830 40.701 0.129 RESID 73 (D): H 8.270 8.270 8.464 -0.194 RESID 74 (V): N 122.330 122.330 119.245 3.085 RESID 74 (V): HA 3.740 3.740 3.613 0.127 RESID 74 (V): C 178.970 178.970 177.927 1.043 RESID 74 (V): CA 66.360 66.360 65.725 0.635 RESID 74 (V): CB 31.950 31.950 31.747 0.203 RESID 74 (V): H 7.400 7.400 7.924 -0.524 RESID 75 (L): N 121.360 121.360 119.676 1.684 RESID 75 (L): HA 4.030 4.030 3.919 0.111 RESID 75 (L): C 179.240 179.240 178.754 0.486 RESID 75 (L): CA 58.230 58.230 58.373 -0.143 RESID 75 (L): CB 42.890 42.890 41.242 1.648 RESID 75 (L): H 8.300 8.300 8.521 -0.221 RESID 76 (R): N 117.230 117.230 118.678 -1.448 RESID 76 (R): HA 3.920 3.920 4.202 -0.282 RESID 76 (R): C 178.290 178.290 178.766 -0.476 RESID 76 (R): CA 60.770 60.770 58.579 2.191 RESID 76 (R): CB 30.210 30.210 29.026 1.184 RESID 76 (R): H 8.520 8.520 8.759 -0.239 RESID 77 (G): N 104.570 104.570 109.718 -5.148 RESID 77 (G): C 176.180 176.180 176.351 -0.171 RESID 77 (G): CA 47.170 47.170 46.989 0.181 RESID 77 (G): H 7.620 7.620 8.496 -0.876 RESID 78 (E): N 120.270 120.270 122.968 -2.698 RESID 78 (E): HA 4.270 4.270 4.131 0.139 RESID 78 (E): C 179.030 179.030 179.225 -0.195 RESID 78 (E): CA 58.870 58.870 59.101 -0.231 RESID 78 (E): CB 31.400 31.400 29.247 2.153 RESID 78 (E): H 8.100 8.100 8.384 -0.284 RESID 79 (L): N 116.000 116.000 119.981 -3.981 RESID 79 (L): HA 4.510 4.510 4.045 0.465 RESID 79 (L): C 179.630 179.630 179.441 0.189 RESID 79 (L): CA 56.690 56.690 58.092 -1.402 RESID 79 (L): CB 44.800 44.800 41.614 3.186 RESID 79 (L): H 8.230 8.230 8.379 -0.149 RESID 80 (R): N 120.020 120.020 119.593 0.427 RESID 80 (R): HA 3.750 3.750 3.935 -0.185 RESID 80 (R): C 178.490 178.490 178.606 -0.116 RESID 80 (R): CA 62.000 62.000 59.786 2.214 RESID 80 (R): CB 31.240 31.240 30.010 1.230 RESID 80 (R): H 8.210 8.210 8.589 -0.379 RESID 81 (G): N 108.090 108.090 107.045 1.045 RESID 81 (G): C 173.540 173.540 176.506 -2.966 RESID 81 (G): CA 48.000 48.000 47.182 0.818 RESID 81 (G): H 8.890 8.890 8.446 0.444 RESID 82 (Q): C 179.540 179.540 178.928 0.612 RESID 82 (Q): CA 58.710 58.710 58.823 -0.113 RESID 82 (Q): CB 29.100 29.100 28.958 0.142 RESID 83 (R): N 118.220 118.220 119.340 -1.120 RESID 83 (R): HA 3.950 3.950 4.169 -0.219 RESID 83 (R): C 177.710 177.710 178.531 -0.821 RESID 83 (R): CA 59.900 59.900 59.066 0.834 RESID 83 (R): CB 29.650 29.650 29.363 0.287 RESID 83 (R): H 7.320 7.320 8.255 -0.935 RESID 84 (E): N 118.810 118.810 120.795 -1.985 RESID 84 (E): HA 3.850 3.850 4.134 -0.284 RESID 84 (E): C 178.750 178.750 178.795 -0.045 RESID 84 (E): CA 61.010 61.010 59.400 1.610 RESID 84 (E): CB 29.410 29.410 29.233 0.177 RESID 84 (E): H 8.450 8.450 8.805 -0.355 RESID 85 (A): N 122.790 122.790 122.698 0.092 RESID 85 (A): HA 4.190 4.190 4.079 0.111 RESID 85 (A): C 180.360 180.360 179.362 0.998 RESID 85 (A): CA 55.460 55.460 55.310 0.150 RESID 85 (A): CB 18.080 18.080 18.381 -0.301 RESID 85 (A): H 8.420 8.420 8.106 0.314 RESID 86 (F): N 119.400 119.400 120.118 -0.718 RESID 86 (F): HA 4.290 4.290 4.169 0.121 RESID 86 (F): C 177.560 177.560 177.587 -0.027 RESID 86 (F): CA 61.640 61.640 62.137 -0.497 RESID 86 (F): CB 39.640 39.640 39.286 0.354 RESID 86 (F): H 7.490 7.490 8.123 -0.633 RESID 87 (L): N 117.470 117.470 119.744 -2.274 RESID 87 (L): HA 4.070 4.070 3.982 0.088 RESID 87 (L): C 178.880 178.880 178.567 0.313 RESID 87 (L): CA 57.960 57.960 58.486 -0.526 RESID 87 (L): CB 42.100 42.100 41.677 0.423 RESID 87 (L): H 8.010 8.010 8.853 -0.843 RESID 88 (S): N 113.770 113.770 115.112 -1.342 RESID 88 (S): HA 4.070 4.070 4.106 -0.036 RESID 88 (S): C 175.680 175.680 176.895 -1.215 RESID 88 (S): CA 63.070 63.070 62.469 0.601 RESID 88 (S): H 8.100 8.100 8.353 -0.253 RESID 89 (E): N 120.570 120.570 120.934 -0.364 RESID 89 (E): HA 3.970 3.970 4.030 -0.060 RESID 89 (E): C 178.940 178.940 178.776 0.164 RESID 89 (E): CA 59.260 59.260 58.602 0.658 RESID 89 (E): CB 29.330 29.330 28.842 0.488 RESID 89 (E): H 7.400 7.400 7.956 -0.556 RESID 90 (I): N 119.350 119.350 120.717 -1.367 RESID 90 (I): HA 3.690 3.690 3.886 -0.196 RESID 90 (I): C 177.230 177.230 177.872 -0.642 RESID 90 (I): CA 63.470 63.470 63.368 0.102 RESID 90 (I): CB 36.390 36.390 36.855 -0.465 RESID 90 (I): H 7.250 7.250 8.044 -0.794 RESID 91 (I): N 116.350 116.350 116.679 -0.329 RESID 91 (I): HA 3.400 3.400 3.748 -0.348 RESID 91 (I): C 176.690 176.690 177.354 -0.664 RESID 91 (I): CA 65.730 65.730 63.810 1.920 RESID 91 (I): CB 38.770 38.770 38.151 0.619 RESID 91 (I): H 7.860 7.860 7.891 -0.031 RESID 92 (K): N 116.000 116.000 117.819 -1.819 RESID 92 (K): HA 4.140 4.140 4.143 -0.003 RESID 92 (K): C 176.270 176.270 176.695 -0.425 RESID 92 (K): CA 57.480 57.480 57.702 -0.222 RESID 92 (K): CB 33.300 33.300 32.837 0.463 RESID 92 (K): H 7.170 7.170 7.937 -0.767 RESID 93 (S): N 114.650 114.650 114.963 -0.313 RESID 93 (S): HA 4.550 4.550 4.275 0.275 RESID 93 (S): C 173.370 173.370 173.153 0.217 RESID 93 (S): CA 57.240 57.240 59.458 -2.218 RESID 93 (S): CB 65.650 65.650 63.602 2.048 RESID 93 (S): H 7.730 7.730 7.781 -0.051 RESID 94 (D): N 121.230 121.230 123.560 -2.330 RESID 94 (D): HA 4.930 4.930 4.770 0.160 RESID 94 (D): C 176.560 176.560 175.639 0.921 RESID 94 (D): CA 54.510 54.510 53.366 1.144 RESID 94 (D): CB 42.650 42.650 41.785 0.865 RESID 94 (D): H 8.280 8.280 8.491 -0.211 RESID 95 (G): N 109.310 109.310 109.025 0.285 RESID 95 (G): C 171.080 171.080 171.775 -0.695 RESID 95 (G): CA 42.770 42.770 43.658 -0.888 RESID 95 (G): H 8.160 8.160 7.553 0.607 RESID 97 (F): HA 5.140 5.140 5.198 -0.058 RESID 97 (F): C 175.230 175.230 176.602 -1.372 RESID 97 (F): CA 56.490 56.490 55.924 0.566 RESID 97 (F): CB 41.620 41.620 41.467 0.153 RESID 98 (T): N 112.600 112.600 112.883 -0.283 RESID 98 (T): HA 4.570 4.570 4.309 0.261 RESID 98 (T): C 176.690 176.690 174.393 2.297 RESID 98 (T): CA 60.290 60.290 60.014 0.276 RESID 98 (T): CB 71.600 71.600 70.680 0.920 RESID 98 (T): H 8.990 8.990 8.674 0.316 RESID 99 (I): N 119.240 119.240 120.884 -1.644 RESID 99 (I): HA 3.820 3.820 3.508 0.312 RESID 99 (I): C 176.090 176.090 176.374 -0.284 RESID 99 (I): CA 60.140 60.140 62.627 -2.486 RESID 99 (I): CB 36.950 36.950 37.790 -0.840 RESID 99 (I): H 9.230 9.230 8.043 1.187 RESID 100 (L): N 119.660 119.660 118.881 0.779 RESID 100 (L): HA 4.030 4.030 3.890 0.140 RESID 100 (L): C 181.050 181.050 178.900 2.150 RESID 100 (L): CA 57.560 57.560 57.780 -0.220 RESID 100 (L): CB 40.120 40.120 41.268 -1.148 RESID 100 (L): H 7.310 7.310 7.974 -0.664 RESID 101 (Q): N 121.450 121.450 119.354 2.096 RESID 101 (Q): HA 4.250 4.250 4.310 -0.060 RESID 101 (Q): CA 59.700 59.700 59.205 0.495 RESID 101 (Q): CB 31.790 31.790 28.963 2.827 RESID 101 (Q): H 7.790 7.790 7.780 0.010 RESID 102 (L): C 178.590 178.590 178.892 -0.302 RESID 102 (L): CA 58.630 58.630 58.117 0.513 RESID 102 (L): CB 41.310 41.310 41.734 -0.424 RESID 103 (V): N 118.520 118.520 117.562 0.958 RESID 103 (V): HA 3.420 3.420 3.563 -0.143 RESID 103 (V): C 177.930 177.930 177.824 0.106 RESID 103 (V): CA 66.040 66.040 66.232 -0.192 RESID 103 (V): CB 31.630 31.630 30.955 0.675 RESID 103 (V): H 8.670 8.670 8.295 0.375 RESID 104 (G): N 109.430 109.430 108.584 0.846 RESID 104 (G): C 174.600 174.600 175.555 -0.955 RESID 104 (G): CA 48.040 48.040 47.007 1.033 RESID 104 (G): H 7.880 7.880 8.141 -0.261 RESID 105 (Y): N 122.270 122.270 124.025 -1.755 RESID 105 (Y): HA 3.880 3.880 4.392 -0.512 RESID 105 (Y): C 176.310 176.310 177.001 -0.691 RESID 105 (Y): CA 64.100 64.100 60.128 3.972 RESID 105 (Y): CB 38.370 38.370 38.716 -0.346 RESID 105 (Y): H 8.170 8.170 8.432 -0.262 RESID 106 (L): N 120.100 120.100 121.446 -1.346 RESID 106 (L): HA 3.740 3.740 3.812 -0.072 RESID 106 (L): C 178.280 178.280 178.549 -0.269 RESID 106 (L): CA 58.630 58.630 58.088 0.542 RESID 106 (L): CB 42.730 42.730 41.579 1.151 RESID 106 (L): H 7.610 7.610 8.182 -0.572 RESID 107 (R): N 116.670 116.670 118.467 -1.797 RESID 107 (R): HA 3.680 3.680 4.211 -0.531 RESID 107 (R): C 179.480 179.480 178.528 0.952 RESID 107 (R): CA 59.580 59.580 58.234 1.346 RESID 107 (R): CB 31.240 31.240 29.202 2.038 RESID 107 (R): H 8.240 8.240 7.850 0.390 RESID 108 (V): N 121.970 121.970 119.736 2.234 RESID 108 (V): HA 3.400 3.400 3.670 -0.270 RESID 108 (V): C 178.440 178.440 177.940 0.500 RESID 108 (V): CA 67.950 67.950 66.662 1.288 RESID 108 (V): CB 30.440 30.440 31.136 -0.696 RESID 108 (V): H 8.200 8.200 7.879 0.321 RESID 109 (V): N 108.940 108.940 116.411 -7.471 RESID 109 (V): HA 4.240 4.240 3.504 0.736 RESID 109 (V): C 175.070 175.070 177.215 -2.145 RESID 109 (V): CA 62.590 62.590 66.027 -3.437 RESID 109 (V): CB 29.650 29.650 30.523 -0.873 RESID 109 (V): H 7.760 7.760 7.986 -0.226 RESID 110 (D): N 124.670 124.670 120.384 4.286 RESID 110 (D): HA 4.620 4.620 4.204 0.416 RESID 110 (D): C 177.310 177.310 177.959 -0.649 RESID 110 (D): CA 59.980 59.980 57.649 2.331 RESID 110 (D): CB 44.950 44.950 40.326 4.624 RESID 110 (D): H 7.360 7.360 8.218 -0.858 RESID 111 (T): N 102.340 102.340 114.242 -11.902 RESID 111 (T): HA 5.100 5.100 4.092 1.008 RESID 111 (T): C 174.940 174.940 176.819 -1.879 RESID 111 (T): CA 60.650 60.650 66.062 -5.412 RESID 111 (T): CB 69.610 69.610 68.567 1.042 RESID 111 (T): H 6.380 6.380 7.752 -1.372 RESID 112 (D): N 119.750 119.750 122.486 -2.736 RESID 112 (D): HA 3.860 3.860 4.415 -0.555 RESID 112 (D): C 178.850 178.850 178.296 0.554 RESID 112 (D): CA 58.230 58.230 58.338 -0.108 RESID 112 (D): CB 39.400 39.400 40.558 -1.158 RESID 112 (D): H 9.050 9.050 8.451 0.599 RESID 113 (L): N 123.910 123.910 121.759 2.151 RESID 113 (L): HA 3.810 3.810 3.981 -0.171 RESID 113 (L): C 182.040 182.040 178.419 3.621 RESID 113 (L): CA 57.320 57.320 57.973 -0.653 RESID 113 (L): CB 40.750 40.750 41.834 -1.085 RESID 113 (L): H 9.710 9.710 7.911 1.799 RESID 114 (L): N 117.640 117.640 118.813 -1.173 RESID 114 (L): HA 4.110 4.110 4.072 0.038 RESID 114 (L): C 179.540 179.540 178.663 0.877 RESID 114 (L): CA 57.560 57.560 57.720 -0.160 RESID 114 (L): CB 41.470 41.470 41.861 -0.391 RESID 114 (L): H 8.270 8.270 7.817 0.453 RESID 115 (L): N 116.520 116.520 115.510 1.010 RESID 115 (L): HA 4.140 4.140 4.455 -0.315 RESID 115 (L): C 173.850 173.850 176.176 -2.326 RESID 115 (L): CA 55.420 55.420 54.142 1.278 RESID 115 (L): CB 44.720 44.720 41.082 3.638 RESID 115 (L): H 8.160 8.160 8.025 0.135 RESID 116 (K): N 114.710 114.710 117.017 -2.307 RESID 116 (K): HA 3.810 3.810 3.989 -0.179 RESID 116 (K): C 176.510 176.510 175.737 0.773 RESID 116 (K): CA 57.200 57.200 56.876 0.324 RESID 116 (K): CB 29.020 29.020 29.663 -0.643 RESID 116 (K): H 7.580 7.580 7.804 -0.224 RESID 117 (V): N 119.050 119.050 119.886 -0.836 RESID 117 (V): HA 3.610 3.610 4.139 -0.529 RESID 117 (V): C 175.860 175.860 175.587 0.273 RESID 117 (V): CA 63.510 63.510 60.717 2.793 RESID 117 (V): CB 32.350 32.350 32.600 -0.251 RESID 117 (V): H 7.980 7.980 8.197 -0.217 RESID 118 (D): N 126.900 126.900 122.492 4.408 RESID 118 (D): HA 4.250 4.250 4.507 -0.257 RESID 118 (D): C 177.700 177.700 176.945 0.755 RESID 118 (D): CA 56.050 56.050 55.381 0.669 RESID 118 (D): CB 42.580 42.580 41.272 1.308 RESID 118 (D): H 8.930 8.930 8.529 0.401 RESID 119 (S): N 124.790 124.790 120.443 4.347 RESID 119 (S): HA 4.070 4.070 4.226 -0.156 RESID 119 (S): C 177.220 177.220 176.375 0.845 RESID 119 (S): CA 61.640 61.640 61.712 -0.072 RESID 119 (S): CB 63.510 63.510 63.260 0.250 RESID 119 (S): H 8.560 8.560 8.768 -0.208 RESID 120 (T): N 119.880 119.880 117.898 1.982 RESID 120 (T): HA 4.190 4.190 4.223 -0.033 RESID 120 (T): C 177.120 177.120 176.356 0.764 RESID 120 (T): CA 66.280 66.280 65.561 0.719 RESID 120 (T): CB 68.420 68.420 68.564 -0.144 RESID 120 (T): H 8.310 8.310 8.316 -0.006 RESID 121 (K): N 122.270 122.270 123.040 -0.770 RESID 121 (K): HA 4.120 4.120 4.141 -0.021 RESID 121 (K): C 178.970 178.970 178.358 0.612 RESID 121 (K): CA 59.580 59.580 59.761 -0.181 RESID 121 (K): CB 34.250 34.250 32.330 1.920 RESID 121 (K): H 7.700 7.700 7.602 0.098 RESID 122 (V): N 120.070 120.070 120.765 -0.695 RESID 122 (V): HA 3.430 3.430 3.836 -0.406 RESID 122 (V): C 179.860 179.860 177.100 2.760 RESID 122 (V): CA 68.580 68.580 66.050 2.530 RESID 122 (V): CB 32.820 32.820 32.034 0.786 RESID 122 (V): H 7.890 7.890 8.196 -0.306 RESID 123 (D): N 122.270 122.270 119.812 2.458 RESID 123 (D): HA 4.470 4.470 4.294 0.176 RESID 123 (D): C 178.630 178.630 178.438 0.192 RESID 123 (D): CA 57.800 57.800 57.881 -0.081 RESID 123 (D): CB 42.020 42.020 40.814 1.206 RESID 123 (D): H 8.270 8.270 8.018 0.252 RESID 124 (E): N 119.600 119.600 119.170 0.430 RESID 124 (E): HA 3.970 3.970 4.012 -0.042 RESID 124 (E): C 179.920 179.920 178.969 0.951 RESID 124 (E): CA 60.060 60.060 59.219 0.841 RESID 124 (E): CB 29.970 29.970 29.508 0.462 RESID 124 (E): H 8.610 8.610 8.045 0.565 RESID 125 (A): N 120.070 120.070 122.400 -2.330 RESID 125 (A): HA 3.830 3.830 4.001 -0.171 RESID 125 (A): C 178.760 178.760 179.701 -0.941 RESID 125 (A): CA 55.380 55.380 55.121 0.259 RESID 125 (A): CB 20.140 20.140 18.490 1.650 RESID 125 (A): H 8.420 8.420 8.464 -0.044 RESID 126 (G): N 106.740 106.740 106.204 0.536 RESID 126 (G): C 175.740 175.740 176.005 -0.265 RESID 126 (G): CA 47.290 47.290 46.743 0.547 RESID 126 (G): H 8.200 8.200 8.698 -0.498 RESID 127 (K): N 120.920 120.920 121.794 -0.874 RESID 127 (K): HA 3.930 3.930 3.995 -0.065 RESID 127 (K): C 180.320 180.320 178.701 1.619 RESID 127 (K): CA 60.210 60.210 59.322 0.888 RESID 127 (K): CB 32.980 32.980 32.382 0.598 RESID 127 (K): H 8.000 8.000 8.104 -0.104 RESID 128 (K): N 118.400 118.400 119.528 -1.128 RESID 128 (K): HA 4.170 4.170 4.154 0.016 RESID 128 (K): C 180.030 180.030 179.178 0.852 RESID 128 (K): CA 58.750 58.750 59.188 -0.438 RESID 128 (K): CB 32.270 32.270 32.082 0.188 RESID 128 (K): H 7.170 7.170 7.834 -0.664 RESID 129 (V): N 121.050 121.050 120.398 0.652 RESID 129 (V): HA 3.280 3.280 3.253 0.027 RESID 129 (V): C 177.120 177.120 177.610 -0.490 RESID 129 (V): CA 67.350 67.350 67.021 0.329 RESID 129 (V): CB 31.630 31.630 31.279 0.351 RESID 129 (V): H 7.980 7.980 8.030 -0.050 RESID 130 (K): N 120.040 120.040 120.161 -0.121 RESID 130 (K): HA 3.700 3.700 3.926 -0.226 RESID 130 (K): C 178.550 178.550 178.595 -0.045 RESID 130 (K): CA 60.330 60.330 59.935 0.395 RESID 130 (K): CB 33.770 33.770 32.279 1.491 RESID 130 (K): H 8.910 8.910 8.487 0.423 RESID 131 (A): N 119.570 119.570 123.022 -3.452 RESID 131 (A): HA 4.220 4.220 4.055 0.165 RESID 131 (A): C 180.520 180.520 179.399 1.121 RESID 131 (A): CA 55.220 55.220 55.146 0.074 RESID 131 (A): CB 18.470 18.470 18.205 0.265 RESID 131 (A): H 7.920 7.920 8.167 -0.247 RESID 132 (Y): N 120.510 120.510 120.635 -0.125 RESID 132 (Y): HA 4.460 4.460 4.199 0.261 RESID 132 (Y): C 176.510 176.510 177.696 -1.186 RESID 132 (Y): CA 61.640 61.640 61.599 0.042 RESID 132 (Y): CB 38.690 38.690 38.751 -0.061 RESID 132 (Y): H 7.930 7.930 8.102 -0.172 RESID 133 (L): N 117.290 117.290 120.155 -2.865 RESID 133 (L): HA 3.840 3.840 3.678 0.162 RESID 133 (L): C 178.610 178.610 178.867 -0.257 RESID 133 (L): CA 57.720 57.720 58.525 -0.805 RESID 133 (L): CB 40.430 40.430 41.927 -1.497 RESID 133 (L): H 8.240 8.240 8.790 -0.550 RESID 134 (E): N 119.140 119.140 116.939 2.201 RESID 134 (E): HA 3.860 3.860 4.278 -0.418 RESID 134 (E): C 180.200 180.200 179.074 1.126 RESID 134 (E): CA 59.940 59.940 58.430 1.510 RESID 134 (E): CB 29.810 29.810 29.443 0.367 RESID 134 (E): H 8.370 8.370 8.435 -0.065 RESID 135 (K): N 121.390 121.390 120.832 0.558 RESID 135 (K): HA 4.000 4.000 4.088 -0.088 RESID 135 (K): C 179.080 179.080 178.472 0.608 RESID 135 (K): CA 59.620 59.620 58.707 0.913 RESID 135 (K): CB 32.270 32.270 32.361 -0.091 RESID 135 (K): H 7.820 7.820 7.655 0.165 RESID 136 (I): N 110.310 110.310 111.419 -1.109 RESID 136 (I): HA 4.300 4.300 4.008 0.292 RESID 136 (I): C 175.520 175.520 176.218 -0.698 RESID 136 (I): CA 62.430 62.430 61.920 0.510 RESID 136 (I): CB 37.980 37.980 38.537 -0.557 RESID 136 (I): H 7.380 7.380 7.691 -0.311 RESID 137 (G): N 106.680 106.680 107.594 -0.914 RESID 137 (G): C 174.160 174.160 173.855 0.305 RESID 137 (G): CA 45.470 45.470 44.412 1.058 RESID 137 (G): H 7.470 7.470 7.716 -0.246 RESID 138 (I): N 124.310 124.310 121.215 3.095 RESID 138 (I): HA 4.200 4.200 4.594 -0.394 RESID 138 (I): C 174.190 174.190 175.110 -0.920 RESID 138 (I): CA 59.380 59.380 58.954 0.426 RESID 138 (I): CB 37.340 37.340 39.027 -1.687 RESID 138 (I): H 8.530 8.530 8.115 0.415 RESID 139 (R): N 125.490 125.490 126.928 -1.438 RESID 139 (R): HA 4.620 4.620 4.650 -0.030 RESID 139 (R): C 175.750 175.750 175.163 0.587 RESID 139 (R): CA 54.660 54.660 54.443 0.217 RESID 139 (R): CB 33.140 33.140 31.690 1.450 RESID 139 (R): H 8.240 8.240 8.197 0.043 RESID 140 (G): N 104.750 104.750 109.777 -5.027 RESID 140 (G): C 172.920 172.920 173.176 -0.256 RESID 140 (G): CA 45.430 45.430 44.915 0.515 RESID 140 (G): H 7.900 7.900 8.395 -0.495 RESID 141 (D): HA 4.510 4.510 4.694 -0.184 RESID 141 (D): C 175.060 175.060 176.381 -1.321 RESID 141 (D): CA 56.170 56.170 55.349 0.820 RESID 141 (D): CB 40.830 40.830 41.444 -0.614 RESID 142 (S): N 110.240 110.240 113.480 -3.240 RESID 142 (S): HA 4.740 4.740 4.708 0.032 RESID 142 (S): C 175.110 175.110 175.660 -0.550 RESID 142 (S): CA 55.700 55.700 56.804 -1.105 RESID 142 (S): CB 67.390 67.390 66.260 1.130 RESID 142 (S): H 7.560 7.560 7.731 -0.171 RESID 143 (V): N 122.950 122.950 121.808 1.142 RESID 143 (V): HA 3.730 3.730 3.808 -0.078 RESID 143 (V): C 176.230 176.230 177.377 -1.147 RESID 143 (V): CA 66.640 66.640 65.497 1.143 RESID 143 (V): CB 31.240 31.240 31.481 -0.241 RESID 143 (V): H 9.470 9.470 8.817 0.653 RESID 144 (E): N 121.390 121.390 120.150 1.240 RESID 144 (E): HA 3.640 3.640 4.059 -0.419 RESID 144 (E): C 176.880 176.880 178.264 -1.384 RESID 144 (E): CA 63.310 63.310 59.439 3.871 RESID 144 (E): CB 28.070 28.070 28.565 -0.495 RESID 144 (E): H 9.640 9.640 8.917 0.723 RESID 145 (A): N 118.770 118.770 122.192 -3.422 RESID 145 (A): HA 4.260 4.260 4.232 0.028 RESID 145 (A): C 180.350 180.350 179.638 0.712 RESID 145 (A): CA 54.780 54.780 54.394 0.386 RESID 145 (A): CB 19.190 19.190 18.204 0.986 RESID 145 (A): H 7.860 7.860 7.493 0.367 RESID 146 (A): N 120.920 120.920 122.861 -1.941 RESID 146 (A): HA 4.140 4.140 4.021 0.119 RESID 146 (A): C 179.150 179.150 179.368 -0.218 RESID 146 (A): CA 55.260 55.260 54.953 0.307 RESID 146 (A): CB 18.790 18.790 18.555 0.235 RESID 146 (A): H 8.110 8.110 8.415 -0.305 RESID 147 (L): N 118.810 118.810 119.016 -0.206 RESID 147 (L): HA 3.880 3.880 4.025 -0.145 RESID 147 (L): C 179.080 179.080 178.893 0.187 RESID 147 (L): CA 58.390 58.390 58.115 0.275 RESID 147 (L): CB 42.260 42.260 41.349 0.911 RESID 147 (L): H 8.360 8.360 8.481 -0.121 RESID 148 (D): N 121.620 121.620 119.669 1.951 RESID 148 (D): HA 4.520 4.520 4.255 0.265 RESID 148 (D): C 178.800 178.800 178.042 0.758 RESID 148 (D): CA 58.390 58.390 57.982 0.408 RESID 148 (D): CB 40.750 40.750 40.936 -0.186 RESID 148 (D): H 8.770 8.770 8.318 0.452 RESID 149 (N): N 118.630 118.630 118.466 0.164 RESID 149 (N): HA 4.570 4.570 4.513 0.057 RESID 149 (N): C 177.970 177.970 177.880 0.090 RESID 149 (N): CA 56.010 56.010 56.056 -0.046 RESID 149 (N): CB 38.610 38.610 38.519 0.091 RESID 149 (N): H 7.960 7.960 7.991 -0.031 RESID 150 (L): N 120.030 120.030 120.622 -0.592 RESID 150 (L): HA 4.060 4.060 3.892 0.168 RESID 150 (L): C 177.790 177.790 179.130 -1.340 RESID 150 (L): CA 58.870 58.870 57.912 0.958 RESID 150 (L): CB 41.860 41.860 41.780 0.080 RESID 150 (L): H 8.230 8.230 8.326 -0.096 RESID 151 (M): N 115.820 115.820 119.228 -3.408 RESID 151 (M): HA 4.390 4.390 4.163 0.227 RESID 151 (M): C 179.760 179.760 178.449 1.311 RESID 151 (M): CA 57.400 57.400 58.518 -1.118 RESID 151 (M): CB 31.080 31.080 32.250 -1.170 RESID 151 (M): H 8.800 8.800 8.407 0.393 RESID 152 (I): N 120.330 120.330 119.759 0.571 RESID 152 (I): HA 3.840 3.840 3.616 0.224 RESID 152 (I): C 178.660 178.660 178.087 0.573 RESID 152 (I): CA 65.800 65.800 65.579 0.221 RESID 152 (I): CB 38.450 38.450 37.342 1.108 RESID 152 (I): H 8.540 8.540 8.352 0.188 RESID 153 (K): N 118.930 118.930 119.529 -0.599 RESID 153 (K): HA 4.200 4.200 4.029 0.171 RESID 153 (K): C 179.650 179.650 179.409 0.241 RESID 153 (K): CA 59.980 59.980 59.006 0.974 RESID 153 (K): CB 33.540 33.540 32.074 1.466 RESID 153 (K): H 7.510 7.510 7.998 -0.488 RESID 154 (V): N 119.810 119.810 119.971 -0.161 RESID 154 (V): HA 3.630 3.630 3.574 0.056 RESID 154 (V): C 178.350 178.350 177.917 0.433 RESID 154 (V): CA 67.230 67.230 66.883 0.347 RESID 154 (V): CB 32.740 32.740 31.765 0.975 RESID 154 (V): H 8.740 8.740 8.293 0.447 RESID 155 (Y): N 118.370 118.370 117.763 0.607 RESID 155 (Y): HA 4.270 4.270 4.182 0.088 RESID 155 (Y): C 178.580 178.580 178.431 0.149 RESID 155 (Y): CA 62.910 62.910 61.112 1.798 RESID 155 (Y): CB 37.980 37.980 37.444 0.536 RESID 155 (Y): H 8.520 8.520 8.290 0.230 RESID 156 (E): N 119.900 119.900 121.344 -1.444 RESID 156 (E): HA 4.180 4.180 4.191 -0.011 RESID 156 (E): C 179.270 179.270 178.458 0.812 RESID 156 (E): CA 59.380 59.380 59.776 -0.396 RESID 156 (E): CB 30.210 30.210 29.567 0.643 RESID 156 (E): H 8.250 8.250 8.453 -0.203 RESID 157 (I): N 119.510 119.510 117.836 1.674 RESID 157 (I): HA 4.080 4.080 3.894 0.186 RESID 157 (I): C 177.890 177.890 178.502 -0.612 RESID 157 (I): CA 63.310 63.310 63.888 -0.578 RESID 157 (I): CB 38.210 38.210 37.316 0.893 RESID 157 (I): H 7.630 7.630 7.772 -0.142 RESID 158 (T): N 114.240 114.240 114.718 -0.478 RESID 158 (T): HA 4.130 4.130 4.063 0.067 RESID 158 (T): C 175.530 175.530 175.667 -0.137 RESID 158 (T): CA 64.460 64.460 65.771 -1.311 RESID 158 (T): CB 69.610 69.610 69.019 0.591 RESID 158 (T): H 7.770 7.770 8.325 -0.555 RESID 159 (K): N 120.280 120.280 119.167 1.113 RESID 159 (K): HA 4.310 4.310 4.505 -0.195 RESID 159 (K): C 177.420 177.420 176.795 0.625 RESID 159 (K): CA 57.400 57.400 55.602 1.798 RESID 159 (K): CB 33.220 33.220 34.016 -0.796 RESID 159 (K): H 7.890 7.890 8.008 -0.118 RESID 160 (G): N 107.910 107.910 109.691 -1.781 RESID 160 (G): C 174.430 174.430 174.827 -0.397 RESID 160 (G): CA 45.980 45.980 45.419 0.561 RESID 160 (G): H 7.930 7.930 7.848 0.082 RESID 161 (T): N 113.570 113.570 118.767 -5.197 RESID 161 (T): HA 4.390 4.390 4.496 -0.106 RESID 161 (T): C 174.790 174.790 173.955 0.835 RESID 161 (T): CA 61.960 61.960 62.689 -0.729 RESID 161 (T): CB 70.010 70.010 69.064 0.947 RESID 161 (T): H 7.970 7.970 7.767 0.203 RESID 162 (V): N 121.980 121.980 121.835 0.145 RESID 162 (V): HA 4.120 4.120 4.580 -0.460 RESID 162 (V): C 176.300 176.300 174.986 1.314 RESID 162 (V): CA 62.830 62.830 61.060 1.770 RESID 162 (V): CB 33.060 33.060 32.621 0.439 RESID 162 (V): H 8.130 8.130 8.196 -0.066 RESID 163 (E): N 124.140 124.140 126.443 -2.303 RESID 163 (E): HA 4.310 4.310 4.433 -0.123 RESID 163 (E): C 176.870 176.870 175.557 1.313 RESID 163 (E): CA 57.080 57.080 56.716 0.364 RESID 163 (E): CB 30.440 30.440 30.705 -0.265 RESID 163 (E): H 8.490 8.490 9.058 -0.568 RESID 164 (S): N 116.800 116.800 114.162 2.638 RESID 164 (S): HA 4.430 4.430 4.729 -0.299 RESID 164 (S): C 174.940 174.940 174.342 0.598 RESID 164 (S): CA 59.070 59.070 57.795 1.275 RESID 164 (S): CB 64.220 64.220 64.659 -0.439 RESID 164 (S): H 8.300 8.300 7.722 0.578 RESID 165 (S): C 174.660 174.660 175.587 -0.927 RESID 165 (S): CA 58.870 58.870 59.031 -0.161 RESID 165 (S): CB 64.060 64.060 63.612 0.448 RESID 166 (A): N 125.490 125.490 124.547 0.943 RESID 166 (A): HA 4.350 4.350 4.027 0.323 RESID 166 (A): C 177.780 177.780 176.707 1.073 RESID 166 (A): CA 53.000 53.000 54.016 -1.016 RESID 166 (A): CB 19.340 19.340 17.614 1.726 RESID 166 (A): H 8.180 8.180 8.258 -0.078 RESID 167 (Q): N 118.690 118.690 119.649 -0.959 RESID 167 (Q): HA 4.340 4.340 4.493 -0.153 RESID 167 (Q): C 176.680 176.680 176.112 0.568 RESID 167 (Q): CA 56.250 56.250 55.157 1.093 RESID 167 (Q): CB 29.650 29.650 30.643 -0.993 RESID 167 (Q): H 8.170 8.170 7.955 0.215 RESID 168 (G): N 109.670 109.670 113.212 -3.542 RESID 168 (G): C 174.460 174.460 174.458 0.002 RESID 168 (G): CA 45.670 45.670 46.407 -0.737 RESID 168 (G): H 8.250 8.250 8.500 -0.250 RESID 169 (T): N 112.660 112.660 115.895 -3.235 RESID 169 (T): HA 4.360 4.360 4.350 0.010 RESID 169 (T): C 174.720 174.720 173.288 1.432 RESID 169 (T): CA 62.080 62.080 60.925 1.155 RESID 169 (T): CB 69.930 69.930 67.827 2.103 RESID 169 (T): H 8.070 8.070 7.818 0.252 RESID 170 (D): N 123.090 123.090 124.019 -0.929 RESID 170 (D): HA 4.700 4.700 4.713 -0.013 RESID 170 (D): C 176.130 176.130 175.734 0.396 RESID 170 (D): CA 54.780 54.780 53.299 1.481 RESID 170 (D): CB 42.260 42.260 42.285 -0.025 RESID 170 (D): H 8.170 8.170 7.965 0.205 RESID 171 (S): N 117.110 117.110 116.927 0.183 RESID 171 (S): HA 4.430 4.430 4.519 -0.089 RESID 171 (S): C 174.770 174.770 175.759 -0.989 RESID 171 (S): CA 57.960 57.960 57.040 0.920 RESID 171 (S): CB 64.940 64.940 64.639 0.301 RESID 171 (S): H 8.450 8.450 8.451 -0.001 RESID 172 (E): N 122.970 122.970 121.916 1.054 RESID 172 (E): HA 4.030 4.030 3.944 0.086 RESID 172 (E): C 178.860 178.860 178.336 0.524 RESID 172 (E): CA 59.700 59.700 59.526 0.174 RESID 172 (E): CB 29.650 29.650 29.143 0.506 RESID 172 (E): H 8.830 8.830 8.981 -0.151 RESID 173 (E): N 119.750 119.750 119.182 0.568 RESID 173 (E): HA 3.980 3.980 4.030 -0.050 RESID 173 (E): C 178.920 178.920 178.700 0.220 RESID 173 (E): CA 60.060 60.060 58.970 1.090 RESID 173 (E): CB 29.730 29.730 29.080 0.650 RESID 173 (E): H 8.580 8.580 8.713 -0.133 RESID 174 (L): N 121.860 121.860 120.856 1.004 RESID 174 (L): HA 4.180 4.180 4.034 0.146 RESID 174 (L): C 178.210 178.210 178.039 0.171 RESID 174 (L): CA 57.880 57.880 57.711 0.169 RESID 174 (L): CB 41.150 41.150 41.938 -0.788 RESID 174 (L): H 7.920 7.920 7.838 0.082 RESID 175 (K): N 118.740 118.740 119.011 -0.271 RESID 175 (K): HA 3.780 3.780 3.887 -0.107 RESID 175 (K): C 178.700 178.700 178.977 -0.277 RESID 175 (K): CA 61.170 61.170 60.388 0.782 RESID 175 (K): CB 32.430 32.430 32.208 0.222 RESID 175 (K): H 8.340 8.340 8.172 0.168 RESID 176 (T): N 113.820 113.820 117.271 -3.451 RESID 176 (T): HA 3.840 3.840 4.039 -0.199 RESID 176 (T): C 176.620 176.620 176.414 0.206 RESID 176 (T): CA 66.910 66.910 67.043 -0.133 RESID 176 (T): CB 69.610 69.610 68.552 1.058 RESID 176 (T): H 7.950 7.950 8.418 -0.468 RESID 177 (L): N 124.380 124.380 121.955 2.425 RESID 177 (L): HA 3.830 3.830 4.133 -0.303 RESID 177 (L): C 177.790 177.790 178.586 -0.796 RESID 177 (L): CA 57.990 57.990 57.730 0.260 RESID 177 (L): CB 42.580 42.580 40.802 1.778 RESID 177 (L): H 7.480 7.480 7.940 -0.460 RESID 178 (L): N 117.230 117.230 119.810 -2.580 RESID 178 (L): HA 3.840 3.840 3.882 -0.042 RESID 178 (L): C 179.540 179.540 179.627 -0.087 RESID 178 (L): CA 58.390 58.390 58.208 0.182 RESID 178 (L): CB 42.340 42.340 41.431 0.909 RESID 178 (L): H 8.670 8.670 8.507 0.163 RESID 179 (L): N 119.230 119.230 120.786 -1.556 RESID 179 (L): HA 4.080 4.080 4.216 -0.136 RESID 179 (L): C 179.310 179.310 179.507 -0.197 RESID 179 (L): CA 58.390 58.390 57.422 0.967 RESID 179 (L): CB 42.020 42.020 40.746 1.274 RESID 179 (L): H 7.940 7.940 8.481 -0.541 RESID 180 (K): N 121.910 121.910 120.682 1.228 RESID 180 (K): HA 4.190 4.190 4.021 0.169 RESID 180 (K): C 178.740 178.740 178.802 -0.062 RESID 180 (K): CA 59.180 59.180 60.051 -0.871 RESID 180 (K): CB 31.870 31.870 32.559 -0.689 RESID 180 (K): H 7.420 7.420 8.338 -0.918 RESID 181 (F): N 118.220 118.220 118.656 -0.436 RESID 181 (F): HA 4.750 4.750 4.222 0.528 RESID 181 (F): C 178.520 178.520 178.146 0.374 RESID 181 (F): CA 57.080 57.080 60.232 -3.152 RESID 181 (F): CB 37.980 37.980 38.371 -0.391 RESID 181 (F): H 9.000 9.000 8.934 0.066 RESID 182 (S): N 113.300 113.300 114.732 -1.432 RESID 182 (S): HA 3.930 3.930 4.130 -0.200 RESID 182 (S): C 177.080 177.080 177.198 -0.118 RESID 182 (S): CA 62.000 62.000 62.279 -0.279 RESID 182 (S): CB 63.510 63.510 62.724 0.786 RESID 182 (S): H 8.620 8.620 8.664 -0.044 RESID 183 (E): N 121.540 121.540 122.103 -0.563 RESID 183 (E): HA 4.070 4.070 4.128 -0.058 RESID 183 (E): C 179.860 179.860 178.939 0.921 RESID 183 (E): CA 59.780 59.780 58.339 1.441 RESID 183 (E): CB 29.890 29.890 28.997 0.893 RESID 183 (E): H 8.250 8.250 8.093 0.157 RESID 184 (D): N 121.740 121.740 121.759 -0.019 RESID 184 (D): HA 4.510 4.510 4.379 0.131 RESID 184 (D): C 179.570 179.570 178.241 1.329 RESID 184 (D): CA 57.560 57.560 57.919 -0.358 RESID 184 (D): CB 40.990 40.990 40.947 0.043 RESID 184 (D): H 8.840 8.840 8.658 0.182 RESID 185 (L): N 121.420 121.420 120.972 0.448 RESID 185 (L): HA 4.130 4.130 3.920 0.210 RESID 185 (L): C 178.840 178.840 178.200 0.640 RESID 185 (L): CA 58.230 58.230 58.072 0.158 RESID 185 (L): CB 42.650 42.650 41.998 0.652 RESID 185 (L): H 8.350 8.350 8.243 0.107 RESID 186 (K): N 119.640 119.640 118.895 0.745 RESID 186 (K): HA 4.120 4.120 3.842 0.278 RESID 186 (K): C 178.820 178.820 179.014 -0.194 RESID 186 (K): CA 59.740 59.740 59.854 -0.114 RESID 186 (K): CB 32.510 32.510 32.401 0.108 RESID 186 (K): H 8.220 8.220 8.081 0.139 RESID 187 (A): N 120.160 120.160 120.344 -0.184 RESID 187 (A): HA 4.160 4.160 4.032 0.128 RESID 187 (A): C 180.450 180.450 179.352 1.098 RESID 187 (A): CA 55.140 55.140 55.288 -0.148 RESID 187 (A): CB 18.470 18.470 18.443 0.027 RESID 187 (A): H 8.010 8.010 8.100 -0.090 RESID 188 (E): N 117.930 117.930 118.841 -0.911 RESID 188 (E): HA 4.180 4.180 4.077 0.102 RESID 188 (E): C 178.780 178.780 178.861 -0.081 RESID 188 (E): CA 58.830 58.830 59.022 -0.192 RESID 188 (E): CB 29.970 29.970 29.661 0.309 RESID 188 (E): H 7.640 7.640 8.168 -0.528 RESID 189 (Q): N 117.230 117.230 119.613 -2.383 RESID 189 (Q): HA 4.230 4.230 4.292 -0.062 RESID 189 (Q): C 179.190 179.190 177.999 1.191 RESID 189 (Q): CA 59.740 59.740 58.097 1.643 RESID 189 (Q): CB 29.650 29.650 28.858 0.792 RESID 189 (Q): H 8.280 8.280 8.357 -0.077 RESID 190 (E): N 118.340 118.340 121.068 -2.728 RESID 190 (E): HA 4.120 4.120 4.075 0.045 RESID 190 (E): C 178.210 178.210 178.799 -0.589 RESID 190 (E): CA 58.750 58.750 58.213 0.537 RESID 190 (E): CB 29.970 29.970 29.251 0.719 RESID 190 (E): H 8.250 8.250 8.375 -0.125 RESID 191 (L): N 118.930 118.930 122.292 -3.362 RESID 191 (L): HA 4.090 4.090 3.928 0.162 RESID 191 (L): C 178.500 178.500 178.336 0.164 RESID 191 (L): CA 57.000 57.000 58.007 -1.007 RESID 191 (L): CB 42.500 42.500 41.747 0.753 RESID 191 (L): H 7.530 7.530 8.061 -0.531 RESID 192 (H): N 115.650 115.650 117.688 -2.038 RESID 192 (H): HA 4.720 4.720 4.202 0.518 RESID 192 (H): C 176.090 176.090 177.013 -0.923 RESID 192 (H): CA 56.690 56.690 59.850 -3.160 RESID 192 (H): CB 30.760 30.760 30.426 0.334 RESID 192 (H): H 7.450 7.450 8.270 -0.820 RESID 193 (S): N 115.480 115.480 115.801 -0.321 RESID 193 (S): HA 4.310 4.310 3.536 0.774 RESID 193 (S): CA 60.180 60.180 60.906 -0.726 RESID 193 (S): CB 64.060 64.060 62.256 1.804 RESID 193 (S): H 8.020 8.020 8.278 -0.258 RESID 194 (E): C 177.410 177.410 179.031 -1.621 RESID 194 (E): CA 57.840 57.840 58.514 -0.674 RESID 194 (E): CB 29.890 29.890 28.799 1.091 RESID 195 (A): N 122.910 122.910 123.466 -0.556 RESID 195 (A): HA 4.190 4.190 4.121 0.069 RESID 195 (A): C 178.610 178.610 179.264 -0.654 RESID 195 (A): CA 53.790 53.790 54.717 -0.926 RESID 195 (A): CB 19.260 19.260 18.630 0.630 RESID 195 (A): H 8.020 8.020 7.602 0.418 RESID 196 (K): N 117.770 117.770 116.495 1.275 RESID 196 (K): HA 4.260 4.260 4.373 -0.113 RESID 196 (K): C 177.400 177.400 175.956 1.444 RESID 196 (K): CA 57.000 57.000 54.363 2.637 RESID 196 (K): CB 32.740 32.740 32.191 0.549 RESID 196 (K): H 7.990 7.990 7.752 0.238 RESID 197 (G): N 109.010 109.010 108.124 0.886 RESID 197 (G): C 175.770 175.770 175.514 0.256 RESID 197 (G): CA 46.100 46.100 44.978 1.122 RESID 197 (G): H 8.220 8.220 7.520 0.700 RESID 198 (G): N 109.150 109.150 110.073 -0.923 RESID 198 (G): C 174.760 174.760 175.404 -0.644 RESID 198 (G): CA 46.930 46.930 46.775 0.155 RESID 198 (G): H 8.210 8.210 8.252 -0.042 RESID 199 (E): N 121.560 121.560 121.772 -0.212 RESID 199 (E): HA 4.020 4.020 4.059 -0.039 RESID 199 (E): C 178.500 178.500 178.857 -0.357 RESID 199 (E): CA 59.900 59.900 59.405 0.495 RESID 199 (E): CB 29.570 29.570 29.338 0.232 RESID 199 (E): H 8.510 8.510 8.794 -0.284 RESID 200 (A): N 122.390 122.390 123.004 -0.614 RESID 200 (A): HA 4.200 4.200 4.144 0.056 RESID 200 (A): C 180.360 180.360 179.644 0.716 RESID 200 (A): CA 54.780 54.780 54.811 -0.031 RESID 200 (A): CB 18.390 18.390 18.013 0.377 RESID 200 (A): H 8.190 8.190 7.574 0.616 RESID 201 (L): N 120.800 120.800 120.555 0.245 RESID 201 (L): HA 4.210 4.210 4.224 -0.014 RESID 201 (L): C 179.270 179.270 178.965 0.305 RESID 201 (L): CA 57.680 57.680 57.407 0.273 RESID 201 (L): CB 42.180 42.180 42.327 -0.147 RESID 201 (L): H 7.720 7.720 8.432 -0.712 RESID 202 (L): N 120.680 120.680 120.483 0.197 RESID 202 (L): HA 3.980 3.980 3.908 0.072 RESID 202 (L): C 179.030 179.030 178.260 0.770 RESID 202 (L): CA 58.430 58.430 58.082 0.348 RESID 202 (L): CB 41.620 41.620 41.505 0.115 RESID 202 (L): H 8.470 8.470 8.427 0.043 RESID 203 (S): N 113.290 113.290 115.225 -1.935 RESID 203 (S): HA 4.180 4.180 4.068 0.112 RESID 203 (S): C 177.300 177.300 176.842 0.458 RESID 203 (S): CA 62.080 62.080 62.888 -0.808 RESID 203 (S): CB 63.030 63.030 62.850 0.180 RESID 203 (S): H 8.210 8.210 8.513 -0.303 RESID 204 (S): N 117.500 117.500 118.495 -0.995 RESID 204 (S): HA 4.050 4.050 4.118 -0.068 RESID 204 (S): C 177.570 177.570 176.504 1.066 RESID 204 (S): CA 61.880 61.880 61.443 0.438 RESID 204 (S): CB 63.510 63.510 63.002 0.508 RESID 204 (S): H 7.730 7.730 8.220 -0.490 RESID 205 (M): N 122.500 122.500 123.670 -1.170 RESID 205 (M): HA 4.140 4.140 4.125 0.015 RESID 205 (M): C 177.680 177.680 177.994 -0.314 RESID 205 (M): CA 60.140 60.140 58.937 1.203 RESID 205 (M): CB 33.460 33.460 32.739 0.721 RESID 205 (M): H 8.170 8.170 8.434 -0.264 RESID 206 (K): N 121.410 121.410 118.191 3.219 RESID 206 (K): HA 3.750 3.750 4.020 -0.270 RESID 206 (K): C 178.780 178.780 179.525 -0.745 RESID 206 (K): CA 60.330 60.330 59.279 1.051 RESID 206 (K): CB 32.270 32.270 31.818 0.452 RESID 206 (K): H 8.810 8.810 8.506 0.304 RESID 207 (T): N 116.580 116.580 117.489 -0.909 RESID 207 (T): HA 4.060 4.060 3.984 0.076 RESID 207 (T): C 176.730 176.730 176.956 -0.226 RESID 207 (T): CA 67.150 67.150 66.895 0.255 RESID 207 (T): CB 69.220 69.220 68.658 0.562 RESID 207 (T): H 7.930 7.930 8.215 -0.285 RESID 208 (Q): N 121.390 121.390 119.833 1.557 RESID 208 (Q): HA 4.060 4.060 4.000 0.060 RESID 208 (Q): C 178.550 178.550 178.023 0.527 RESID 208 (Q): CA 59.300 59.300 59.383 -0.083 RESID 208 (Q): CB 28.860 28.860 28.781 0.079 RESID 208 (Q): H 7.600 7.600 8.198 -0.598 RESID 209 (H): N 122.360 122.360 119.656 2.704 RESID 209 (H): HA 3.830 3.830 4.343 -0.513 RESID 209 (H): C 176.390 176.390 177.189 -0.799 RESID 209 (H): CA 61.720 61.720 60.133 1.587 RESID 209 (H): CB 29.100 29.100 30.301 -1.201 RESID 209 (H): H 8.980 8.980 8.384 0.596 RESID 210 (D): N 120.740 120.740 120.665 0.075 RESID 210 (D): HA 4.350 4.350 4.360 -0.010 RESID 210 (D): C 179.490 179.490 178.254 1.236 RESID 210 (D): CA 57.920 57.920 58.037 -0.117 RESID 210 (D): CB 40.590 40.590 40.797 -0.207 RESID 210 (D): H 8.770 8.770 8.508 0.262 RESID 211 (E): N 119.010 119.010 120.488 -1.478 RESID 211 (E): HA 3.970 3.970 4.055 -0.085 RESID 211 (E): C 179.070 179.070 178.922 0.148 RESID 211 (E): CA 59.300 59.300 59.071 0.229 RESID 211 (E): CB 29.490 29.490 29.378 0.112 RESID 211 (E): H 7.850 7.850 8.095 -0.245 RESID 212 (L): N 122.500 122.500 120.119 2.381 RESID 212 (L): HA 4.070 4.070 4.040 0.030 RESID 212 (L): C 179.340 179.340 179.395 -0.055 RESID 212 (L): CA 58.390 58.390 58.211 0.179 RESID 212 (L): CB 42.180 42.180 41.945 0.235 RESID 212 (L): H 8.070 8.070 8.019 0.051 RESID 213 (L): N 118.110 118.110 118.129 -0.019 RESID 213 (L): HA 4.200 4.200 3.804 0.396 RESID 213 (L): C 179.610 179.610 179.070 0.540 RESID 213 (L): CA 58.750 58.750 57.789 0.961 RESID 213 (L): CB 41.230 41.230 41.223 0.007 RESID 213 (L): H 8.370 8.370 8.404 -0.034 RESID 214 (K): N 117.290 117.290 120.518 -3.228 RESID 214 (K): HA 3.830 3.830 3.918 -0.088 RESID 214 (K): C 179.900 179.900 178.937 0.963 RESID 214 (K): CA 60.330 60.330 59.942 0.388 RESID 214 (K): CB 32.350 32.350 32.264 0.086 RESID 214 (K): H 7.560 7.560 8.391 -0.831 RESID 215 (K): N 120.330 120.330 118.951 1.379 RESID 215 (K): HA 4.020 4.020 4.055 -0.035 RESID 215 (K): C 180.550 180.550 179.460 1.090 RESID 215 (K): CA 60.100 60.100 58.748 1.351 RESID 215 (K): CB 32.740 32.740 31.898 0.843 RESID 215 (K): H 7.830 7.830 7.843 -0.013 RESID 216 (F): N 117.370 117.370 118.167 -0.797 RESID 216 (F): HA 4.080 4.080 4.228 -0.148 RESID 216 (F): C 178.200 178.200 176.867 1.333 RESID 216 (F): CA 62.120 62.120 61.143 0.977 RESID 216 (F): CB 39.720 39.720 38.627 1.093 RESID 216 (F): H 8.010 8.010 8.268 -0.258 RESID 217 (A): N 118.990 118.990 120.285 -1.295 RESID 217 (A): HA 4.110 4.110 4.197 -0.088 RESID 217 (A): C 177.330 177.330 177.976 -0.646 RESID 217 (A): CA 53.750 53.750 53.256 0.494 RESID 217 (A): CB 17.600 17.600 18.842 -1.242 RESID 217 (A): H 7.720 7.720 7.968 -0.248 RESID 218 (A): N 118.690 118.690 120.330 -1.640 RESID 218 (A): HA 4.360 4.360 4.355 0.005 RESID 218 (A): C 177.930 177.930 177.781 0.149 RESID 218 (A): CA 52.090 52.090 52.719 -0.629 RESID 218 (A): CB 19.740 19.740 19.548 0.192 RESID 218 (A): H 7.280 7.280 7.741 -0.461 RESID 219 (L): N 119.980 119.980 120.551 -0.571 RESID 219 (L): HA 4.270 4.270 4.268 0.002 RESID 219 (L): C 176.150 176.150 175.235 0.915 RESID 219 (L): CA 56.170 56.170 55.300 0.870 RESID 219 (L): CB 42.810 42.810 42.772 0.038 RESID 219 (L): H 7.050 7.050 7.459 -0.409 RESID 220 (T): N 112.070 112.070 116.630 -4.560 RESID 220 (T): HA 4.700 4.700 4.872 -0.172 RESID 220 (T): C 173.400 173.400 173.518 -0.118 RESID 220 (T): CA 58.190 58.190 58.353 -0.163 RESID 220 (T): CB 70.960 70.960 69.551 1.409 RESID 220 (T): H 8.040 8.040 8.205 -0.165 RESID 221 (P): HA 4.710 4.710 4.596 0.114 RESID 221 (P): C 176.720 176.720 176.619 0.101 RESID 221 (P): CA 62.910 62.910 62.503 0.407 RESID 221 (P): CB 34.250 34.250 32.573 1.677 RESID 222 (T): N 120.460 120.460 117.451 3.009 RESID 222 (T): HA 4.250 4.250 4.390 -0.140 RESID 222 (T): C 175.190 175.190 175.294 -0.104 RESID 222 (T): CA 64.650 64.650 62.917 1.733 RESID 222 (T): CB 70.410 70.410 68.127 2.283 RESID 222 (T): H 8.530 8.530 8.441 0.089 RESID 223 (F): N 122.260 122.260 125.269 -3.009 RESID 223 (F): HA 4.990 4.990 4.659 0.331 RESID 223 (F): C 172.560 172.560 174.559 -1.999 RESID 223 (F): CA 56.770 56.770 57.588 -0.818 RESID 223 (F): CB 40.590 40.590 38.786 1.804 RESID 223 (F): H 8.950 8.950 7.682 1.268 RESID 224 (L): N 123.440 123.440 119.083 4.357 RESID 224 (L): HA 4.670 4.670 4.510 0.160 RESID 224 (L): C 175.090 175.090 176.486 -1.396 RESID 224 (L): CA 54.030 54.030 54.001 0.029 RESID 224 (L): CB 46.300 46.300 43.245 3.055 RESID 224 (L): H 7.210 7.210 7.263 -0.053 RESID 225 (T): N 113.010 113.010 113.281 -0.271 RESID 225 (T): HA 4.790 4.790 4.531 0.259 RESID 225 (T): C 176.130 176.130 173.735 2.395 RESID 225 (T): CA 59.860 59.860 61.318 -1.458 RESID 225 (T): CB 72.860 72.860 71.165 1.695 RESID 225 (T): H 9.200 9.200 8.256 0.944 RESID 226 (S): N 115.350 115.350 118.782 -3.432 RESID 226 (S): C 177.410 177.410 175.888 1.522 RESID 226 (S): CA 57.400 57.400 57.798 -0.398 RESID 226 (S): CB 66.200 66.200 63.951 2.249 RESID 226 (S): H 8.830 8.830 8.399 0.431 RESID 227 (E): N 121.200 121.200 121.229 -0.029 RESID 227 (E): HA 4.020 4.020 3.931 0.089 RESID 227 (E): C 177.680 177.680 177.173 0.507 RESID 227 (E): CA 59.500 59.500 58.870 0.630 RESID 227 (E): CB 29.570 29.570 29.524 0.045 RESID 227 (E): H 8.320 8.320 8.836 -0.516 RESID 228 (D): N 115.350 115.350 117.322 -1.972 RESID 228 (D): HA 4.550 4.550 4.371 0.179 RESID 228 (D): C 177.640 177.640 177.557 0.083 RESID 228 (D): CA 57.400 57.400 56.950 0.450 RESID 228 (D): CB 43.050 43.050 40.373 2.677 RESID 228 (D): H 7.570 7.570 8.358 -0.788 RESID 229 (I): N 108.150 108.150 112.973 -4.823 RESID 229 (I): HA 4.510 4.510 4.343 0.167 RESID 229 (I): C 173.130 173.130 176.650 -3.520 RESID 229 (I): CA 61.290 61.290 61.991 -0.701 RESID 229 (I): CB 39.400 39.400 39.348 0.052 RESID 229 (I): H 7.190 7.190 7.668 -0.478 RESID 230 (S): N 115.290 115.290 118.247 -2.957 RESID 230 (S): HA 4.760 4.760 3.879 0.881 RESID 230 (S): C 176.060 176.060 174.296 1.764 RESID 230 (S): CA 57.920 57.920 58.045 -0.126 RESID 230 (S): CB 66.120 66.120 61.377 4.743 RESID 230 (S): H 7.460 7.460 8.054 -0.594 RESID 231 (G): C 173.260 173.260 172.883 0.377 RESID 231 (G): CA 45.550 45.550 44.721 0.829 RESID 232 (Y): N 115.290 115.290 116.780 -1.490 RESID 232 (Y): HA 4.700 4.700 4.696 0.004 RESID 232 (Y): C 172.820 172.820 173.664 -0.844 RESID 232 (Y): CA 55.100 55.100 55.165 -0.065 RESID 232 (Y): CB 39.800 39.800 39.586 0.214 RESID 232 (Y): H 7.370 7.370 7.131 0.239 RESID 233 (L): N 120.980 120.980 122.538 -1.558 RESID 233 (L): HA 4.430 4.430 4.577 -0.147 RESID 233 (L): C 176.360 176.360 177.360 -1.000 RESID 233 (L): CA 55.660 55.660 54.047 1.613 RESID 233 (L): CB 40.430 40.430 42.310 -1.880 RESID 233 (L): H 8.830 8.830 8.140 0.690 RESID 234 (T): N 116.170 116.170 113.972 2.198 RESID 234 (T): HA 4.010 4.010 3.458 0.552 RESID 234 (T): C 173.070 173.070 173.805 -0.735 RESID 234 (T): CA 62.910 62.910 63.895 -0.985 RESID 234 (T): CB 70.170 70.170 69.164 1.006 RESID 234 (T): H 8.050 8.050 8.437 -0.387 RESID 235 (V): N 117.640 117.640 114.824 2.816 RESID 235 (V): HA 4.210 4.210 4.322 -0.112 RESID 235 (V): C 172.330 172.330 174.000 -1.670 RESID 235 (V): CA 58.750 58.750 57.024 1.726 RESID 235 (V): CB 35.880 35.880 31.591 4.289 RESID 235 (V): H 7.160 7.160 7.353 -0.193 RESID 236 (P): HA 4.190 4.190 4.475 -0.285 RESID 236 (P): C 173.710 173.710 175.965 -2.255 RESID 236 (P): CA 62.830 62.830 61.435 1.395 RESID 236 (P): CB 32.270 32.270 32.793 -0.523 RESID 237 (E): N 113.540 113.540 118.098 -4.558 RESID 237 (E): HA 4.380 4.380 4.071 0.309 RESID 237 (E): C 176.690 176.690 178.002 -1.312 RESID 237 (E): CA 53.750 53.750 55.096 -1.346 RESID 237 (E): CB 33.220 33.220 30.462 2.758 RESID 237 (E): H 7.930 7.930 8.280 -0.350 RESID 238 (Y): N 119.400 119.400 121.021 -1.621 RESID 238 (Y): HA 4.000 4.000 4.261 -0.261 RESID 238 (Y): C 177.610 177.610 176.159 1.451 RESID 238 (Y): CA 62.630 62.630 59.892 2.738 RESID 238 (Y): CB 37.740 37.740 38.507 -0.767 RESID 238 (Y): H 8.490 8.490 8.369 0.121 RESID 239 (G): N 104.160 104.160 103.925 0.235 RESID 239 (G): C 173.350 173.350 172.917 0.433 RESID 239 (G): CA 45.270 45.270 45.070 0.200 RESID 239 (G): H 7.960 7.960 7.755 0.205 RESID 240 (A): N 121.860 121.860 123.650 -1.790 RESID 240 (A): HA 4.170 4.170 4.929 -0.759 RESID 240 (A): C 172.160 172.160 174.551 -2.391 RESID 240 (A): CA 50.110 50.110 49.669 0.441 RESID 240 (A): CB 20.930 20.930 19.995 0.935 RESID 240 (A): H 6.910 6.910 7.821 -0.911 RESID 241 (P): HA 4.550 4.550 3.852 0.698 RESID 241 (P): C 176.610 176.610 174.915 1.695 RESID 241 (P): CA 61.520 61.520 62.153 -0.633 RESID 241 (P): CB 33.300 33.300 32.599 0.701 RESID 242 (M): N 114.000 114.000 119.484 -5.484 RESID 242 (M): HA 4.390 4.390 4.649 -0.259 RESID 242 (M): C 173.960 173.960 174.681 -0.721 RESID 242 (M): CA 54.660 54.660 53.371 1.289 RESID 242 (M): CB 34.170 34.170 36.443 -2.273 RESID 242 (M): H 8.040 8.040 7.891 0.149 RESID 243 (N): N 119.570 119.570 122.521 -2.951 RESID 243 (N): HA 4.940 4.940 4.868 0.072 RESID 243 (N): C 174.320 174.320 175.229 -0.909 RESID 243 (N): CA 53.080 53.080 52.167 0.913 RESID 243 (N): CB 38.850 38.850 39.064 -0.214 RESID 243 (N): H 7.960 7.960 8.382 -0.422 RESID 244 (A): N 132.250 132.250 130.072 2.178 RESID 244 (A): C 181.580 181.580 178.681 2.899 RESID 244 (A): CA 55.770 55.770 55.524 0.246 RESID 244 (A): CB 19.030 19.030 18.720 0.310 RESID 244 (A): H 12.110 12.110 8.769 3.341 RESID 245 (A): N 125.780 125.780 120.447 5.333 RESID 245 (A): HA 3.870 3.870 3.938 -0.068 RESID 245 (A): C 180.640 180.640 179.146 1.494 RESID 245 (A): CA 55.660 55.660 55.100 0.560 RESID 245 (A): CB 17.840 17.840 18.188 -0.348 RESID 245 (A): H 10.240 10.240 8.641 1.599 RESID 246 (K): N 119.810 119.810 119.584 0.226 RESID 246 (K): HA 3.830 3.830 4.035 -0.205 RESID 246 (K): C 180.500 180.500 178.312 2.188 RESID 246 (K): CA 59.900 59.900 59.399 0.501 RESID 246 (K): CB 31.320 31.320 32.383 -1.063 RESID 246 (K): H 8.470 8.470 7.993 0.477 RESID 247 (W): N 121.170 121.170 121.011 0.159 RESID 247 (W): HA 4.620 4.620 4.238 0.382 RESID 247 (W): C 176.510 176.510 177.806 -1.296 RESID 247 (W): CA 59.820 59.820 59.559 0.260 RESID 247 (W): CB 29.570 29.570 29.538 0.032 RESID 247 (W): H 8.330 8.330 8.321 0.009 RESID 248 (A): N 119.130 119.130 120.850 -1.720 RESID 248 (A): HA 4.540 4.540 3.773 0.767 RESID 248 (A): C 182.110 182.110 179.888 2.222 RESID 248 (A): CA 54.190 54.190 54.975 -0.785 RESID 248 (A): CB 18.710 18.710 18.197 0.513 RESID 248 (A): H 7.990 7.990 8.325 -0.335 RESID 249 (K): N 116.000 116.000 118.974 -2.974 RESID 249 (K): HA 3.970 3.970 4.047 -0.077 RESID 249 (K): C 179.380 179.380 179.051 0.329 RESID 249 (K): CA 58.710 58.710 59.369 -0.659 RESID 249 (K): CB 32.510 32.510 32.339 0.171 RESID 249 (K): H 6.900 6.900 7.931 -1.031 RESID 250 (V): N 122.270 122.270 116.422 5.848 RESID 250 (V): HA 3.340 3.340 3.674 -0.334 RESID 250 (V): C 178.160 178.160 177.560 0.600 RESID 250 (V): CA 66.760 66.760 66.407 0.353 RESID 250 (V): CB 30.840 30.840 31.429 -0.589 RESID 250 (V): H 7.050 7.050 8.128 -1.078 RESID 251 (E): N 120.520 120.520 120.029 0.491 RESID 251 (E): HA 3.180 3.180 4.024 -0.844 RESID 251 (E): C 179.480 179.480 179.219 0.261 RESID 251 (E): CA 60.690 60.690 58.717 1.973 RESID 251 (E): CB 28.070 28.070 28.679 -0.609 RESID 251 (E): H 8.020 8.020 8.642 -0.622 RESID 252 (G): N 102.930 102.930 108.944 -6.014 RESID 252 (G): C 176.920 176.920 176.117 0.803 RESID 252 (G): CA 47.410 47.410 47.275 0.135 RESID 252 (G): H 7.830 7.830 8.196 -0.366 RESID 253 (M): N 123.200 123.200 121.619 1.581 RESID 253 (M): HA 4.250 4.250 4.071 0.179 RESID 253 (M): C 179.370 179.370 178.492 0.878 RESID 253 (M): CA 59.300 59.300 59.397 -0.097 RESID 253 (M): CB 33.930 33.930 32.530 1.400 RESID 253 (M): H 7.890 7.890 7.903 -0.013 RESID 254 (I): N 120.150 120.150 120.188 -0.038 RESID 254 (I): HA 3.560 3.560 3.672 -0.112 RESID 254 (I): C 177.250 177.250 177.971 -0.721 RESID 254 (I): CA 66.520 66.520 65.638 0.882 RESID 254 (I): CB 38.290 38.290 37.556 0.734 RESID 254 (I): H 8.260 8.260 8.118 0.142 RESID 255 (H): N 119.810 119.810 119.277 0.533 RESID 255 (H): HA 4.000 4.000 4.176 -0.176 RESID 255 (H): C 176.460 176.460 177.480 -1.020 RESID 255 (H): CA 60.330 60.330 59.900 0.430 RESID 255 (H): CB 31.630 31.630 29.586 2.044 RESID 255 (H): H 8.900 8.900 8.790 0.110 RESID 256 (G): N 103.160 103.160 107.200 -4.040 RESID 256 (G): C 176.320 176.320 176.301 0.019 RESID 256 (G): CA 46.890 46.890 46.847 0.043 RESID 256 (G): H 8.030 8.030 8.387 -0.357 RESID 257 (K): N 119.510 119.510 122.262 -2.752 RESID 257 (K): HA 4.000 4.000 3.907 0.093 RESID 257 (K): C 178.660 178.660 179.419 -0.759 RESID 257 (K): CA 56.490 56.490 57.607 -1.117 RESID 257 (K): CB 31.550 31.550 31.529 0.021 RESID 257 (K): H 7.120 7.120 7.868 -0.748 RESID 258 (L): N 120.570 120.570 120.137 0.433 RESID 258 (L): HA 3.930 3.930 3.965 -0.035 RESID 258 (L): C 177.230 177.230 178.266 -1.036 RESID 258 (L): CA 57.520 57.520 57.445 0.075 RESID 258 (L): CB 42.970 42.970 42.014 0.956 RESID 258 (L): H 8.060 8.060 8.377 -0.317 RESID 259 (E): N 114.590 114.590 117.581 -2.991 RESID 259 (E): HA 4.280 4.280 4.203 0.077 RESID 259 (E): C 176.230 176.230 176.285 -0.055 RESID 259 (E): CA 55.340 55.340 57.798 -2.458 RESID 259 (E): CB 29.330 29.330 30.395 -1.065 RESID 259 (E): H 7.330 7.330 7.828 -0.498 RESID 260 (S): N 115.240 115.240 114.026 1.214 RESID 260 (S): HA 4.490 4.490 4.667 -0.177 RESID 260 (S): C 173.770 173.770 173.657 0.113 RESID 260 (S): CA 58.350 58.350 58.165 0.185 RESID 260 (S): CB 65.090 65.090 63.867 1.223 RESID 260 (S): H 7.130 7.130 7.451 -0.321 RESID 261 (S): C 174.600 174.600 173.600 1.000 RESID 261 (S): CA 59.980 59.980 58.828 1.152 RESID 261 (S): CB 63.750 63.750 64.177 -0.427 RESID 262 (E): N 121.800 121.800 120.101 1.699 RESID 262 (E): HA 4.470 4.470 4.408 0.062 RESID 262 (E): C 174.650 174.650 174.455 0.195 RESID 262 (E): CA 55.620 55.620 56.304 -0.684 RESID 262 (E): CB 30.210 30.210 32.366 -2.156 RESID 262 (E): H 7.840 7.840 8.101 -0.261 RESID 263 (V): N 124.080 124.080 123.683 0.397 RESID 263 (V): HA 4.250 4.250 4.174 0.076 RESID 263 (V): C 174.460 174.460 174.684 -0.224 RESID 263 (V): CA 59.820 59.820 60.676 -0.856 RESID 263 (V): CB 33.620 33.620 32.571 1.049 RESID 263 (V): H 8.020 8.020 8.358 -0.338 RESID 264 (P): HA 4.520 4.520 4.183 0.337 RESID 266 (N): C 176.490 176.490 177.666 -1.176 RESID 266 (N): CA 54.780 54.780 56.242 -1.462 RESID 266 (N): CB 38.060 38.060 37.839 0.221 RESID 267 (L): N 120.680 120.680 118.985 1.695 RESID 267 (L): HA 4.010 4.010 3.949 0.061 RESID 267 (L): C 178.050 178.050 178.547 -0.497 RESID 267 (L): CA 58.830 58.830 58.187 0.643 RESID 267 (L): CB 42.340 42.340 41.036 1.304 RESID 267 (L): H 7.660 7.660 7.841 -0.181 RESID 268 (K): N 116.740 116.740 120.068 -3.328 RESID 268 (K): HA 3.730 3.730 4.022 -0.292 RESID 268 (K): C 178.520 178.520 178.387 0.133 RESID 268 (K): CA 61.800 61.800 58.304 3.496 RESID 268 (K): CB 32.110 32.110 31.613 0.497 RESID 268 (K): H 8.280 8.280 7.406 0.874 RESID 269 (A): N 121.270 121.270 122.245 -0.975 RESID 269 (A): HA 4.240 4.240 4.046 0.194 RESID 269 (A): C 180.890 180.890 179.619 1.271 RESID 269 (A): CA 55.180 55.180 55.185 -0.005 RESID 269 (A): CB 18.470 18.470 18.348 0.122 RESID 269 (A): H 7.710 7.710 7.884 -0.174 RESID 270 (L): N 119.980 119.980 119.061 0.919 RESID 270 (L): HA 4.090 4.090 3.894 0.196 RESID 270 (L): C 179.330 179.330 179.221 0.109 RESID 270 (L): CA 58.070 58.070 57.812 0.258 RESID 270 (L): CB 42.420 42.420 41.341 1.079 RESID 270 (L): H 7.750 7.750 8.414 -0.664 RESID 271 (V): N 118.450 118.450 119.691 -1.241 RESID 271 (V): HA 3.830 3.830 3.851 -0.021 RESID 271 (V): C 177.110 177.110 177.851 -0.741 RESID 271 (V): CA 67.710 67.710 67.155 0.555 RESID 271 (V): CB 31.710 31.710 31.487 0.223 RESID 271 (V): H 8.560 8.560 8.250 0.310 RESID 272 (A): N 122.560 122.560 121.732 0.828 RESID 272 (A): HA 3.880 3.880 4.034 -0.154 RESID 272 (A): C 178.700 178.700 179.713 -1.013 RESID 272 (A): CA 56.130 56.130 55.720 0.410 RESID 272 (A): CB 18.390 18.390 18.096 0.294 RESID 272 (A): H 8.120 8.120 8.636 -0.516 RESID 273 (E): N 117.290 117.290 118.666 -1.376 RESID 273 (E): HA 3.990 3.990 4.183 -0.193 RESID 273 (E): C 178.630 178.630 179.080 -0.450 RESID 273 (E): CA 60.140 60.140 58.644 1.496 RESID 273 (E): CB 29.970 29.970 29.433 0.536 RESID 273 (E): H 7.670 7.670 8.037 -0.367 RESID 274 (L): N 120.450 120.450 122.711 -2.261 RESID 274 (L): HA 4.000 4.000 4.071 -0.071 RESID 274 (L): C 178.400 178.400 178.611 -0.211 RESID 274 (L): CA 58.910 58.910 58.244 0.666 RESID 274 (L): CB 43.530 43.530 41.867 1.663 RESID 274 (L): H 8.420 8.420 8.403 0.017 RESID 275 (I): N 117.580 117.580 120.339 -2.759 RESID 275 (I): HA 3.530 3.530 3.517 0.013 RESID 275 (I): C 178.850 178.850 178.247 0.603 RESID 275 (I): CA 66.080 66.080 66.138 -0.058 RESID 275 (I): CB 38.770 38.770 37.592 1.178 RESID 275 (I): H 8.700 8.700 8.667 0.033 RESID 276 (E): N 119.100 119.100 119.551 -0.451 RESID 276 (E): HA 4.000 4.000 4.006 -0.006 RESID 276 (E): C 178.540 178.540 179.071 -0.531 RESID 276 (E): CA 60.450 60.450 59.735 0.715 RESID 276 (E): CB 30.520 30.520 29.350 1.170 RESID 276 (E): H 7.950 7.950 8.311 -0.361 RESID 277 (L): N 120.590 120.590 120.273 0.317 RESID 277 (L): HA 4.220 4.220 4.072 0.148 RESID 277 (L): C 179.520 179.520 178.801 0.719 RESID 277 (L): CA 58.350 58.350 57.968 0.382 RESID 277 (L): CB 43.290 43.290 41.539 1.751 RESID 277 (L): H 8.550 8.550 8.377 0.173 RESID 278 (R): N 116.470 116.470 120.077 -3.607 RESID 278 (R): HA 3.740 3.740 3.935 -0.195 RESID 278 (R): C 179.190 179.190 178.646 0.544 RESID 278 (R): CA 61.680 61.680 59.053 2.627 RESID 278 (R): CB 31.400 31.400 29.583 1.817 RESID 278 (R): H 8.590 8.590 8.866 -0.276 RESID 279 (A): N 120.470 120.470 120.815 -0.345 RESID 279 (A): HA 3.910 3.910 3.999 -0.089 RESID 279 (A): C 181.350 181.350 179.808 1.542 RESID 279 (A): CA 55.700 55.700 55.222 0.478 RESID 279 (A): CB 17.280 17.280 18.447 -1.167 RESID 279 (A): H 8.050 8.050 8.422 -0.372 RESID 280 (Q): N 120.070 120.070 118.303 1.767 RESID 280 (Q): HA 4.020 4.020 3.944 0.076 RESID 280 (Q): C 179.490 179.490 178.783 0.707 RESID 280 (Q): CA 59.300 59.300 58.748 0.552 RESID 280 (Q): CB 29.180 29.180 28.774 0.406 RESID 280 (Q): H 8.300 8.300 8.049 0.251 RESID 281 (M): N 119.810 119.810 120.111 -0.301 RESID 281 (M): HA 3.730 3.730 4.254 -0.524 RESID 281 (M): C 177.490 177.490 178.275 -0.785 RESID 281 (M): CA 60.690 60.690 57.781 2.909 RESID 281 (M): CB 33.930 33.930 32.598 1.332 RESID 281 (M): H 8.420 8.420 8.711 -0.291 RESID 282 (M): N 114.000 114.000 118.356 -4.356 RESID 282 (M): HA 3.880 3.880 4.322 -0.442 RESID 282 (M): C 177.650 177.650 178.587 -0.937 RESID 282 (M): CA 58.670 58.670 57.491 1.179 RESID 282 (M): CB 33.300 33.300 31.645 1.655 RESID 282 (M): H 7.890 7.890 8.326 -0.436 RESID 283 (A): N 119.970 119.970 122.960 -2.990 RESID 283 (A): HA 4.140 4.140 4.002 0.138 RESID 283 (A): C 180.580 180.580 179.111 1.469 RESID 283 (A): CA 54.110 54.110 55.055 -0.945 RESID 283 (A): CB 17.680 17.680 18.151 -0.471 RESID 283 (A): H 7.580 7.580 8.231 -0.651 RESID 284 (L): N 120.920 120.920 117.862 3.058 RESID 284 (L): HA 3.960 3.960 4.076 -0.116 RESID 284 (L): C 177.910 177.910 179.631 -1.721 RESID 284 (L): CA 57.920 57.920 57.132 0.788 RESID 284 (L): CB 42.500 42.500 41.959 0.541 RESID 284 (L): H 7.460 7.460 7.998 -0.538 RESID 285 (L): N 116.470 116.470 121.530 -5.060 RESID 285 (L): HA 3.680 3.680 4.027 -0.347 RESID 285 (L): C 178.310 178.310 177.433 0.877 RESID 285 (L): CA 57.440 57.440 57.861 -0.421 RESID 285 (L): CB 43.050 43.050 41.762 1.288 RESID 285 (L): H 6.980 6.980 8.269 -1.289 RESID 286 (Y): N 111.080 111.080 113.407 -2.327 RESID 286 (Y): HA 4.900 4.900 4.624 0.276 RESID 286 (Y): C 176.090 176.090 176.148 -0.058 RESID 286 (Y): CA 56.050 56.050 56.560 -0.510 RESID 286 (Y): CB 40.910 40.910 38.032 2.878 RESID 286 (Y): H 7.660 7.660 7.954 -0.294 RESID 287 (G): N 108.260 108.260 110.943 -2.683 RESID 287 (G): CA 44.320 44.320 43.998 0.322 RESID 287 (G): H 7.750 7.750 7.497 0.253 RESID 289 (I): HA 3.490 3.490 3.809 -0.319 RESID 289 (I): CA 63.580 63.580 62.325 1.255 RESID 289 (I): CB 38.280 38.280 37.544 0.736 RESID 290 (G): CA 45.740 45.740 44.766 0.974 N HA C CA CB H RESID 71 (T): -4.405 -0.081 1.032 -0.448 1.614 -0.661 RESID 72 (L): -1.543 ----- -0.526 -0.436 0.442 0.333 RESID 73 (D): -3.807 -0.042 0.730 -0.006 0.129 -0.194 RESID 74 (V): 3.085 0.127 1.043 0.635 0.203 -0.524 RESID 75 (L): 1.684 0.111 0.486 -0.143 1.648 -0.221 RESID 76 (R): -1.448 -0.282 -0.476 2.191 1.184 -0.239 RESID 77 (G): -5.148 ----- -0.171 0.181 ----- -0.876 RESID 78 (E): -2.698 0.139 -0.195 -0.231 2.153 -0.284 RESID 79 (L): -3.981 0.465 0.189 -1.402 3.186 -0.149 RESID 80 (R): 0.427 -0.185 -0.116 2.214 1.230 -0.379 RESID 81 (G): 1.045 ----- -2.966 0.818 ----- 0.444 RESID 82 (Q): ----- ----- 0.612 -0.113 0.142 ----- RESID 83 (R): -1.120 -0.219 -0.821 0.834 0.287 -0.935 RESID 84 (E): -1.985 -0.284 -0.045 1.610 0.177 -0.355 RESID 85 (A): 0.092 0.111 0.998 0.150 -0.301 0.314 RESID 86 (F): -0.718 0.121 -0.027 -0.497 0.354 -0.633 RESID 87 (L): -2.274 0.088 0.313 -0.526 0.423 -0.843 RESID 88 (S): -1.342 -0.036 -1.215 0.601 ----- -0.253 RESID 89 (E): -0.364 -0.060 0.164 0.658 0.488 -0.556 RESID 90 (I): -1.367 -0.196 -0.642 0.102 -0.465 -0.794 RESID 91 (I): -0.329 -0.348 -0.664 1.920 0.619 -0.031 RESID 92 (K): -1.819 -0.003 -0.425 -0.222 0.463 -0.767 RESID 93 (S): -0.313 0.275 0.217 -2.218 2.048 -0.051 RESID 94 (D): -2.330 0.160 0.921 1.144 0.865 -0.211 RESID 95 (G): 0.285 ----- -0.695 -0.888 ----- 0.607 RESID 97 (F): ----- -0.058 -1.372 0.566 0.153 ----- RESID 98 (T): -0.283 0.261 2.297 0.276 0.920 0.316 RESID 99 (I): -1.644 0.312 -0.284 -2.486 -0.840 1.187 RESID 100 (L): 0.779 0.140 2.150 -0.220 -1.148 -0.664 RESID 101 (Q): 2.096 -0.060 ----- 0.495 2.827 0.010 RESID 102 (L): ----- ----- -0.302 0.513 -0.424 ----- RESID 103 (V): 0.958 -0.143 0.106 -0.192 0.675 0.375 RESID 104 (G): 0.846 ----- -0.955 1.033 ----- -0.261 RESID 105 (Y): -1.755 -0.512 -0.691 3.972 -0.346 -0.262 RESID 106 (L): -1.346 -0.072 -0.269 0.542 1.151 -0.572 RESID 107 (R): -1.797 -0.531 0.952 1.346 2.038 0.390 RESID 108 (V): 2.234 -0.270 0.500 1.288 -0.696 0.321 RESID 109 (V): -7.471 0.736 -2.145 -3.437 -0.873 -0.226 RESID 110 (D): 4.286 0.416 -0.649 2.331 4.624 -0.858 RESID 111 (T): -11.902 1.008 -1.879 -5.412 1.042 -1.372 RESID 112 (D): -2.736 -0.555 0.554 -0.108 -1.158 0.599 RESID 113 (L): 2.151 -0.171 3.621 -0.653 -1.085 1.799 RESID 114 (L): -1.173 0.038 0.877 -0.160 -0.391 0.453 RESID 115 (L): 1.010 -0.315 -2.326 1.278 3.638 0.135 RESID 116 (K): -2.307 -0.179 0.773 0.324 -0.643 -0.224 RESID 117 (V): -0.836 -0.529 0.273 2.793 -0.251 -0.217 RESID 118 (D): 4.408 -0.257 0.755 0.669 1.308 0.401 RESID 119 (S): 4.347 -0.156 0.845 -0.072 0.250 -0.208 RESID 120 (T): 1.982 -0.033 0.764 0.719 -0.144 -0.006 RESID 121 (K): -0.770 -0.021 0.612 -0.181 1.920 0.098 RESID 122 (V): -0.695 -0.406 2.760 2.530 0.786 -0.306 RESID 123 (D): 2.458 0.176 0.192 -0.081 1.206 0.252 RESID 124 (E): 0.430 -0.042 0.951 0.841 0.462 0.565 RESID 125 (A): -2.330 -0.171 -0.941 0.259 1.650 -0.044 RESID 126 (G): 0.536 ----- -0.265 0.547 ----- -0.498 RESID 127 (K): -0.874 -0.065 1.619 0.888 0.598 -0.104 RESID 128 (K): -1.128 0.016 0.852 -0.438 0.188 -0.664 RESID 129 (V): 0.652 0.027 -0.490 0.329 0.351 -0.050 RESID 130 (K): -0.121 -0.226 -0.045 0.395 1.491 0.423 RESID 131 (A): -3.452 0.165 1.121 0.074 0.265 -0.247 RESID 132 (Y): -0.125 0.261 -1.186 0.042 -0.061 -0.172 RESID 133 (L): -2.865 0.162 -0.257 -0.805 -1.497 -0.550 RESID 134 (E): 2.201 -0.418 1.126 1.510 0.367 -0.065 RESID 135 (K): 0.558 -0.088 0.608 0.913 -0.091 0.165 RESID 136 (I): -1.109 0.292 -0.698 0.510 -0.557 -0.311 RESID 137 (G): -0.914 ----- 0.305 1.058 ----- -0.246 RESID 138 (I): 3.095 -0.394 -0.920 0.426 -1.687 0.415 RESID 139 (R): -1.438 -0.030 0.587 0.217 1.450 0.043 RESID 140 (G): -5.027 ----- -0.256 0.515 ----- -0.495 RESID 141 (D): ----- -0.184 -1.321 0.820 -0.614 ----- RESID 142 (S): -3.240 0.032 -0.550 -1.105 1.130 -0.171 RESID 143 (V): 1.142 -0.078 -1.147 1.143 -0.241 0.653 RESID 144 (E): 1.240 -0.419 -1.384 3.871 -0.495 0.723 RESID 145 (A): -3.422 0.028 0.712 0.386 0.986 0.367 RESID 146 (A): -1.941 0.119 -0.218 0.307 0.235 -0.305 RESID 147 (L): -0.206 -0.145 0.187 0.275 0.911 -0.121 RESID 148 (D): 1.951 0.265 0.758 0.408 -0.186 0.452 RESID 149 (N): 0.164 0.057 0.090 -0.046 0.091 -0.031 RESID 150 (L): -0.592 0.168 -1.340 0.958 0.080 -0.096 RESID 151 (M): -3.408 0.227 1.311 -1.118 -1.170 0.393 RESID 152 (I): 0.571 0.224 0.573 0.221 1.108 0.188 RESID 153 (K): -0.599 0.171 0.241 0.974 1.466 -0.488 RESID 154 (V): -0.161 0.056 0.433 0.347 0.975 0.447 RESID 155 (Y): 0.607 0.088 0.149 1.798 0.536 0.230 RESID 156 (E): -1.444 -0.011 0.812 -0.396 0.643 -0.203 RESID 157 (I): 1.674 0.186 -0.612 -0.578 0.893 -0.142 RESID 158 (T): -0.478 0.067 -0.137 -1.311 0.591 -0.555 RESID 159 (K): 1.113 -0.195 0.625 1.798 -0.796 -0.118 RESID 160 (G): -1.781 ----- -0.397 0.561 ----- 0.082 RESID 161 (T): -5.197 -0.106 0.835 -0.729 0.947 0.203 RESID 162 (V): 0.145 -0.460 1.314 1.770 0.439 -0.066 RESID 163 (E): -2.303 -0.123 1.313 0.364 -0.265 -0.568 RESID 164 (S): 2.638 -0.299 0.598 1.275 -0.439 0.578 RESID 165 (S): ----- ----- -0.927 -0.161 0.448 ----- RESID 166 (A): 0.943 0.323 1.073 -1.016 1.726 -0.078 RESID 167 (Q): -0.959 -0.153 0.568 1.093 -0.993 0.215 RESID 168 (G): -3.542 ----- 0.002 -0.737 ----- -0.250 RESID 169 (T): -3.235 0.010 1.432 1.155 2.103 0.252 RESID 170 (D): -0.929 -0.013 0.396 1.481 -0.025 0.205 RESID 171 (S): 0.183 -0.089 -0.989 0.920 0.301 -0.001 RESID 172 (E): 1.054 0.086 0.524 0.174 0.506 -0.151 RESID 173 (E): 0.568 -0.050 0.220 1.090 0.650 -0.133 RESID 174 (L): 1.004 0.146 0.171 0.169 -0.788 0.082 RESID 175 (K): -0.271 -0.107 -0.277 0.782 0.222 0.168 RESID 176 (T): -3.451 -0.199 0.206 -0.133 1.058 -0.468 RESID 177 (L): 2.425 -0.303 -0.796 0.260 1.778 -0.460 RESID 178 (L): -2.580 -0.042 -0.087 0.182 0.909 0.163 RESID 179 (L): -1.556 -0.136 -0.197 0.967 1.274 -0.541 RESID 180 (K): 1.228 0.169 -0.062 -0.871 -0.689 -0.918 RESID 181 (F): -0.436 0.528 0.374 -3.152 -0.391 0.066 RESID 182 (S): -1.432 -0.200 -0.118 -0.279 0.786 -0.044 RESID 183 (E): -0.563 -0.058 0.921 1.441 0.893 0.157 RESID 184 (D): -0.019 0.131 1.329 -0.358 0.043 0.182 RESID 185 (L): 0.448 0.210 0.640 0.158 0.652 0.107 RESID 186 (K): 0.745 0.278 -0.194 -0.114 0.108 0.139 RESID 187 (A): -0.184 0.128 1.098 -0.148 0.027 -0.090 RESID 188 (E): -0.911 0.102 -0.081 -0.192 0.309 -0.528 RESID 189 (Q): -2.383 -0.062 1.191 1.643 0.792 -0.077 RESID 190 (E): -2.728 0.045 -0.589 0.537 0.719 -0.125 RESID 191 (L): -3.362 0.162 0.164 -1.007 0.753 -0.531 RESID 192 (H): -2.038 0.518 -0.923 -3.160 0.334 -0.820 RESID 193 (S): -0.321 0.774 ----- -0.726 1.804 -0.258 RESID 194 (E): ----- ----- -1.621 -0.674 1.091 ----- RESID 195 (A): -0.556 0.069 -0.654 -0.926 0.630 0.418 RESID 196 (K): 1.275 -0.113 1.444 2.637 0.549 0.238 RESID 197 (G): 0.886 ----- 0.256 1.122 ----- 0.700 RESID 198 (G): -0.923 ----- -0.644 0.155 ----- -0.042 RESID 199 (E): -0.212 -0.039 -0.357 0.495 0.232 -0.284 RESID 200 (A): -0.614 0.056 0.716 -0.031 0.377 0.616 RESID 201 (L): 0.245 -0.014 0.305 0.273 -0.147 -0.712 RESID 202 (L): 0.197 0.072 0.770 0.348 0.115 0.043 RESID 203 (S): -1.935 0.112 0.458 -0.808 0.180 -0.303 RESID 204 (S): -0.995 -0.068 1.066 0.438 0.508 -0.490 RESID 205 (M): -1.170 0.015 -0.314 1.203 0.721 -0.264 RESID 206 (K): 3.219 -0.270 -0.745 1.051 0.452 0.304 RESID 207 (T): -0.909 0.076 -0.226 0.255 0.562 -0.285 RESID 208 (Q): 1.557 0.060 0.527 -0.083 0.079 -0.598 RESID 209 (H): 2.704 -0.513 -0.799 1.587 -1.201 0.596 RESID 210 (D): 0.075 -0.010 1.236 -0.117 -0.207 0.262 RESID 211 (E): -1.478 -0.085 0.148 0.229 0.112 -0.245 RESID 212 (L): 2.381 0.030 -0.055 0.179 0.235 0.051 RESID 213 (L): -0.019 0.396 0.540 0.961 0.007 -0.034 RESID 214 (K): -3.228 -0.088 0.963 0.388 0.086 -0.831 RESID 215 (K): 1.379 -0.035 1.090 1.351 0.843 -0.013 RESID 216 (F): -0.797 -0.148 1.333 0.977 1.093 -0.258 RESID 217 (A): -1.295 -0.088 -0.646 0.494 -1.242 -0.248 RESID 218 (A): -1.640 0.005 0.149 -0.629 0.192 -0.461 RESID 219 (L): -0.571 0.002 0.915 0.870 0.038 -0.409 RESID 220 (T): -4.560 -0.172 -0.118 -0.163 1.409 -0.165 RESID 221 (P): ----- 0.114 0.101 0.407 1.677 ----- RESID 222 (T): 3.009 -0.140 -0.104 1.733 2.283 0.089 RESID 223 (F): -3.009 0.331 -1.999 -0.818 1.804 1.268 RESID 224 (L): 4.357 0.160 -1.396 0.029 3.055 -0.053 RESID 225 (T): -0.271 0.259 2.395 -1.458 1.695 0.944 RESID 226 (S): -3.432 ----- 1.522 -0.398 2.249 0.431 RESID 227 (E): -0.029 0.089 0.507 0.630 0.045 -0.516 RESID 228 (D): -1.972 0.179 0.083 0.450 2.677 -0.788 RESID 229 (I): -4.823 0.167 -3.520 -0.701 0.052 -0.478 RESID 230 (S): -2.957 0.881 1.764 -0.126 4.743 -0.594 RESID 231 (G): ----- ----- 0.377 0.829 ----- ----- RESID 232 (Y): -1.490 0.004 -0.844 -0.065 0.214 0.239 RESID 233 (L): -1.558 -0.147 -1.000 1.613 -1.880 0.690 RESID 234 (T): 2.198 0.552 -0.735 -0.985 1.006 -0.387 RESID 235 (V): 2.816 -0.112 -1.670 1.726 4.289 -0.193 RESID 236 (P): ----- -0.285 -2.255 1.395 -0.523 ----- RESID 237 (E): -4.558 0.309 -1.312 -1.346 2.758 -0.350 RESID 238 (Y): -1.621 -0.261 1.451 2.738 -0.767 0.121 RESID 239 (G): 0.235 ----- 0.433 0.200 ----- 0.205 RESID 240 (A): -1.790 -0.759 -2.391 0.441 0.935 -0.911 RESID 241 (P): ----- 0.698 1.695 -0.633 0.701 ----- RESID 242 (M): -5.484 -0.259 -0.721 1.289 -2.273 0.149 RESID 243 (N): -2.951 0.072 -0.909 0.913 -0.214 -0.422 RESID 244 (A): 2.178 ----- 2.899 0.246 0.310 3.341 RESID 245 (A): 5.333 -0.068 1.494 0.560 -0.348 1.599 RESID 246 (K): 0.226 -0.205 2.188 0.501 -1.063 0.477 RESID 247 (W): 0.159 0.382 -1.296 0.260 0.032 0.009 RESID 248 (A): -1.720 0.767 2.222 -0.785 0.513 -0.335 RESID 249 (K): -2.974 -0.077 0.329 -0.659 0.171 -1.031 RESID 250 (V): 5.848 -0.334 0.600 0.353 -0.589 -1.078 RESID 251 (E): 0.491 -0.844 0.261 1.973 -0.609 -0.622 RESID 252 (G): -6.014 ----- 0.803 0.135 ----- -0.366 RESID 253 (M): 1.581 0.179 0.878 -0.097 1.400 -0.013 RESID 254 (I): -0.038 -0.112 -0.721 0.882 0.734 0.142 RESID 255 (H): 0.533 -0.176 -1.020 0.430 2.044 0.110 RESID 256 (G): -4.040 ----- 0.019 0.043 ----- -0.357 RESID 257 (K): -2.752 0.093 -0.759 -1.117 0.021 -0.748 RESID 258 (L): 0.433 -0.035 -1.036 0.075 0.956 -0.317 RESID 259 (E): -2.991 0.077 -0.055 -2.458 -1.065 -0.498 RESID 260 (S): 1.214 -0.177 0.113 0.185 1.223 -0.321 RESID 261 (S): ----- ----- 1.000 1.152 -0.427 ----- RESID 262 (E): 1.699 0.062 0.195 -0.684 -2.156 -0.261 RESID 263 (V): 0.397 0.076 -0.224 -0.856 1.049 -0.338 RESID 264 (P): ----- 0.337 ----- ----- ----- ----- RESID 266 (N): ----- ----- -1.176 -1.462 0.221 ----- RESID 267 (L): 1.695 0.061 -0.497 0.643 1.304 -0.181 RESID 268 (K): -3.328 -0.292 0.133 3.496 0.497 0.874 RESID 269 (A): -0.975 0.194 1.271 -0.005 0.122 -0.174 RESID 270 (L): 0.919 0.196 0.109 0.258 1.079 -0.664 RESID 271 (V): -1.241 -0.021 -0.741 0.555 0.223 0.310 RESID 272 (A): 0.828 -0.154 -1.013 0.410 0.294 -0.516 RESID 273 (E): -1.376 -0.193 -0.450 1.496 0.536 -0.367 RESID 274 (L): -2.261 -0.071 -0.211 0.666 1.663 0.017 RESID 275 (I): -2.759 0.013 0.603 -0.058 1.178 0.033 RESID 276 (E): -0.451 -0.006 -0.531 0.715 1.170 -0.361 RESID 277 (L): 0.317 0.148 0.719 0.382 1.751 0.173 RESID 278 (R): -3.607 -0.195 0.544 2.627 1.817 -0.276 RESID 279 (A): -0.345 -0.089 1.542 0.478 -1.167 -0.372 RESID 280 (Q): 1.767 0.076 0.707 0.552 0.406 0.251 RESID 281 (M): -0.301 -0.524 -0.785 2.909 1.332 -0.291 RESID 282 (M): -4.356 -0.442 -0.937 1.179 1.655 -0.436 RESID 283 (A): -2.990 0.138 1.469 -0.945 -0.471 -0.651 RESID 284 (L): 3.058 -0.116 -1.721 0.788 0.541 -0.538 RESID 285 (L): -5.060 -0.347 0.877 -0.421 1.288 -1.289 RESID 286 (Y): -2.327 0.276 -0.058 -0.510 2.878 -0.294 RESID 287 (G): -2.683 ----- ----- 0.322 ----- 0.253 RESID 289 (I): ----- -0.319 ----- 1.255 0.736 ----- RESID 290 (G): ----- ----- ----- 0.974 ----- ----- DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 203 Average Difference: 0.674 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 222 Average Difference: 0.005 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 212 Average Difference: -0.100 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 217 Average Difference: -0.319 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 199 Average Difference: -0.546 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 203 Average Difference: 0.089 +/- 0.531 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 126.288 0.312 RESID 70 (K): HA 4.360 4.360 4.654 -0.294 RESID 70 (K): C 176.000 176.000 175.272 0.728 RESID 70 (K): CA 56.450 56.450 55.542 0.908 RESID 70 (K): CB 33.850 33.850 32.079 1.771 RESID 70 (K): H 8.530 8.530 8.369 0.161 RESID 71 (T): N 111.030 111.030 116.992 -5.962 RESID 71 (T): HA 4.400 4.400 4.398 0.002 RESID 71 (T): C 175.650 175.650 175.552 0.098 RESID 71 (T): CA 60.610 60.610 60.797 -0.187 RESID 71 (T): CB 71.520 71.520 71.166 0.354 RESID 71 (T): H 7.390 7.390 7.986 -0.596 RESID 72 (L): N 121.560 121.560 123.105 -1.545 RESID 72 (L): C 177.870 177.870 177.782 0.088 RESID 72 (L): CA 58.480 58.480 58.588 -0.108 RESID 72 (L): CB 42.180 42.180 41.900 0.280 RESID 72 (L): H 8.980 8.980 8.604 0.376 RESID 73 (D): N 115.530 115.530 116.734 -1.204 RESID 73 (D): HA 4.330 4.330 4.391 -0.061 RESID 73 (D): C 179.290 179.290 178.242 1.048 RESID 73 (D): CA 57.840 57.840 57.346 0.493 RESID 73 (D): CB 40.830 40.830 40.501 0.329 RESID 73 (D): H 8.270 8.270 8.665 -0.395 RESID 74 (V): N 122.330 122.330 120.061 2.269 RESID 74 (V): HA 3.740 3.740 3.765 -0.025 RESID 74 (V): C 178.970 178.970 178.049 0.921 RESID 74 (V): CA 66.360 66.360 65.702 0.658 RESID 74 (V): CB 31.950 31.950 31.515 0.435 RESID 74 (V): H 7.400 7.400 7.497 -0.097 RESID 75 (L): N 121.360 121.360 120.919 0.441 RESID 75 (L): HA 4.030 4.030 3.930 0.100 RESID 75 (L): C 179.240 179.240 179.187 0.053 RESID 75 (L): CA 58.230 58.230 58.331 -0.101 RESID 75 (L): CB 42.890 42.890 41.132 1.758 RESID 75 (L): H 8.300 8.300 8.667 -0.367 RESID 76 (R): N 117.230 117.230 119.616 -2.386 RESID 76 (R): HA 3.920 3.920 3.852 0.068 RESID 76 (R): C 178.290 178.290 178.625 -0.335 RESID 76 (R): CA 60.770 60.770 59.895 0.875 RESID 76 (R): CB 30.210 30.210 29.942 0.268 RESID 76 (R): H 8.520 8.520 8.725 -0.204 RESID 77 (G): N 104.570 104.570 106.775 -2.205 RESID 77 (G): C 176.180 176.180 176.171 0.009 RESID 77 (G): CA 47.170 47.170 46.767 0.403 RESID 77 (G): H 7.620 7.620 8.347 -0.727 RESID 78 (E): N 120.270 120.270 123.154 -2.884 RESID 78 (E): HA 4.270 4.270 4.010 0.260 RESID 78 (E): C 179.030 179.030 179.191 -0.161 RESID 78 (E): CA 58.870 58.870 59.364 -0.494 RESID 78 (E): CB 31.400 31.400 29.536 1.864 RESID 78 (E): H 8.100 8.100 8.193 -0.093 RESID 79 (L): N 116.000 116.000 120.089 -4.089 RESID 79 (L): HA 4.510 4.510 3.937 0.573 RESID 79 (L): C 179.630 179.630 178.694 0.936 RESID 79 (L): CA 56.690 56.690 58.021 -1.331 RESID 79 (L): CB 44.800 44.800 41.488 3.312 RESID 79 (L): H 8.230 8.230 8.643 -0.413 RESID 80 (R): N 120.020 120.020 119.901 0.119 RESID 80 (R): HA 3.750 3.750 3.860 -0.110 RESID 80 (R): C 178.490 178.490 178.658 -0.168 RESID 80 (R): CA 62.000 62.000 59.941 2.059 RESID 80 (R): CB 31.240 31.240 29.958 1.282 RESID 80 (R): H 8.210 8.210 8.529 -0.319 RESID 81 (G): N 108.090 108.090 106.802 1.288 RESID 81 (G): C 173.540 173.540 176.731 -3.191 RESID 81 (G): CA 48.000 48.000 47.226 0.774 RESID 81 (G): H 8.890 8.890 8.563 0.327 RESID 82 (Q): C 179.540 179.540 179.020 0.520 RESID 82 (Q): CA 58.710 58.710 58.699 0.011 RESID 82 (Q): CB 29.100 29.100 28.322 0.778 RESID 83 (R): N 118.220 118.220 119.002 -0.782 RESID 83 (R): HA 3.950 3.950 4.040 -0.090 RESID 83 (R): C 177.710 177.710 178.681 -0.971 RESID 83 (R): CA 59.900 59.900 59.641 0.259 RESID 83 (R): CB 29.650 29.650 29.656 -0.006 RESID 83 (R): H 7.320 7.320 8.692 -1.372 RESID 84 (E): N 118.810 118.810 120.184 -1.374 RESID 84 (E): HA 3.850 3.850 4.228 -0.378 RESID 84 (E): C 178.750 178.750 178.543 0.207 RESID 84 (E): CA 61.010 61.010 58.862 2.148 RESID 84 (E): CB 29.410 29.410 29.833 -0.423 RESID 84 (E): H 8.450 8.450 8.701 -0.251 RESID 85 (A): N 122.790 122.790 123.344 -0.554 RESID 85 (A): HA 4.190 4.190 4.263 -0.073 RESID 85 (A): C 180.360 180.360 180.045 0.315 RESID 85 (A): CA 55.460 55.460 54.858 0.602 RESID 85 (A): CB 18.080 18.080 18.531 -0.451 RESID 85 (A): H 8.420 8.420 8.096 0.324 RESID 86 (F): N 119.400 119.400 120.571 -1.171 RESID 86 (F): HA 4.290 4.290 4.226 0.064 RESID 86 (F): C 177.560 177.560 177.282 0.278 RESID 86 (F): CA 61.640 61.640 61.295 0.345 RESID 86 (F): CB 39.640 39.640 39.287 0.353 RESID 86 (F): H 7.490 7.490 8.192 -0.702 RESID 87 (L): N 117.470 117.470 120.270 -2.800 RESID 87 (L): HA 4.070 4.070 3.986 0.084 RESID 87 (L): C 178.880 178.880 178.424 0.456 RESID 87 (L): CA 57.960 57.960 58.287 -0.327 RESID 87 (L): CB 42.100 42.100 41.632 0.468 RESID 87 (L): H 8.010 8.010 8.771 -0.761 RESID 88 (S): N 113.770 113.770 114.964 -1.194 RESID 88 (S): HA 4.070 4.070 4.119 -0.049 RESID 88 (S): C 175.680 175.680 177.049 -1.369 RESID 88 (S): CA 63.070 63.070 61.606 1.464 RESID 88 (S): H 8.100 8.100 8.246 -0.146 RESID 89 (E): N 120.570 120.570 121.976 -1.406 RESID 89 (E): HA 3.970 3.970 4.041 -0.071 RESID 89 (E): C 178.940 178.940 178.936 0.004 RESID 89 (E): CA 59.260 59.260 58.829 0.431 RESID 89 (E): CB 29.330 29.330 28.952 0.378 RESID 89 (E): H 7.400 7.400 7.868 -0.468 RESID 90 (I): N 119.350 119.350 119.049 0.301 RESID 90 (I): HA 3.690 3.690 3.954 -0.264 RESID 90 (I): C 177.230 177.230 178.659 -1.429 RESID 90 (I): CA 63.470 63.470 62.275 1.196 RESID 90 (I): CB 36.390 36.390 36.577 -0.187 RESID 90 (I): H 7.250 7.250 7.995 -0.745 RESID 91 (I): N 116.350 116.350 119.444 -3.094 RESID 91 (I): HA 3.400 3.400 3.887 -0.487 RESID 91 (I): C 176.690 176.690 176.945 -0.255 RESID 91 (I): CA 65.730 65.730 62.822 2.908 RESID 91 (I): CB 38.770 38.770 38.382 0.388 RESID 91 (I): H 7.860 7.860 8.383 -0.523 RESID 92 (K): N 116.000 116.000 117.463 -1.463 RESID 92 (K): HA 4.140 4.140 4.338 -0.198 RESID 92 (K): C 176.270 176.270 176.547 -0.277 RESID 92 (K): CA 57.480 57.480 55.906 1.574 RESID 92 (K): CB 33.300 33.300 33.209 0.091 RESID 92 (K): H 7.170 7.170 7.818 -0.648 RESID 93 (S): N 114.650 114.650 116.614 -1.964 RESID 93 (S): HA 4.550 4.550 4.393 0.157 RESID 93 (S): C 173.370 173.370 173.387 -0.017 RESID 93 (S): CA 57.240 57.240 59.056 -1.816 RESID 93 (S): CB 65.650 65.650 63.869 1.781 RESID 93 (S): H 7.730 7.730 7.845 -0.115 RESID 94 (D): N 121.230 121.230 124.016 -2.786 RESID 94 (D): HA 4.930 4.930 4.831 0.099 RESID 94 (D): C 176.560 176.560 175.298 1.262 RESID 94 (D): CA 54.510 54.510 54.226 0.284 RESID 94 (D): CB 42.650 42.650 42.606 0.044 RESID 94 (D): H 8.280 8.280 8.523 -0.243 RESID 95 (G): N 109.310 109.310 108.017 1.293 RESID 95 (G): C 171.080 171.080 171.608 -0.528 RESID 95 (G): CA 42.770 42.770 43.116 -0.346 RESID 95 (G): H 8.160 8.160 7.435 0.725 RESID 97 (F): HA 5.140 5.140 4.818 0.322 RESID 97 (F): C 175.230 175.230 176.269 -1.039 RESID 97 (F): CA 56.490 56.490 56.071 0.419 RESID 97 (F): CB 41.620 41.620 42.430 -0.810 RESID 98 (T): N 112.600 112.600 116.904 -4.304 RESID 98 (T): HA 4.570 4.570 4.248 0.322 RESID 98 (T): C 176.690 176.690 175.174 1.516 RESID 98 (T): CA 60.290 60.290 61.111 -0.821 RESID 98 (T): CB 71.600 71.600 70.758 0.842 RESID 98 (T): H 8.990 8.990 8.528 0.462 RESID 99 (I): N 119.240 119.240 125.959 -6.719 RESID 99 (I): HA 3.820 3.820 3.719 0.101 RESID 99 (I): C 176.090 176.090 176.740 -0.650 RESID 99 (I): CA 60.140 60.140 64.157 -4.017 RESID 99 (I): CB 36.950 36.950 37.786 -0.836 RESID 99 (I): H 9.230 9.230 7.998 1.232 RESID 100 (L): N 119.660 119.660 118.895 0.765 RESID 100 (L): HA 4.030 4.030 3.950 0.080 RESID 100 (L): C 181.050 181.050 178.788 2.262 RESID 100 (L): CA 57.560 57.560 57.841 -0.281 RESID 100 (L): CB 40.120 40.120 41.368 -1.248 RESID 100 (L): H 7.310 7.310 7.844 -0.534 RESID 101 (Q): N 121.450 121.450 118.947 2.503 RESID 101 (Q): HA 4.250 4.250 4.405 -0.155 RESID 101 (Q): CA 59.700 59.700 59.109 0.591 RESID 101 (Q): CB 31.790 31.790 28.531 3.259 RESID 101 (Q): H 7.790 7.790 8.381 -0.591 RESID 102 (L): C 178.590 178.590 179.089 -0.499 RESID 102 (L): CA 58.630 58.630 57.786 0.844 RESID 102 (L): CB 41.310 41.310 41.469 -0.159 RESID 103 (V): N 118.520 118.520 118.140 0.380 RESID 103 (V): HA 3.420 3.420 3.625 -0.205 RESID 103 (V): C 177.930 177.930 178.339 -0.409 RESID 103 (V): CA 66.040 66.040 66.162 -0.122 RESID 103 (V): CB 31.630 31.630 30.123 1.507 RESID 103 (V): H 8.670 8.670 8.308 0.362 RESID 104 (G): N 109.430 109.430 108.656 0.774 RESID 104 (G): C 174.600 174.600 175.792 -1.192 RESID 104 (G): CA 48.040 48.040 47.239 0.801 RESID 104 (G): H 7.880 7.880 8.135 -0.255 RESID 105 (Y): N 122.270 122.270 124.220 -1.950 RESID 105 (Y): HA 3.880 3.880 4.403 -0.523 RESID 105 (Y): C 176.310 176.310 177.135 -0.825 RESID 105 (Y): CA 64.100 64.100 60.191 3.909 RESID 105 (Y): CB 38.370 38.370 38.511 -0.141 RESID 105 (Y): H 8.170 8.170 8.294 -0.124 RESID 106 (L): N 120.100 120.100 120.690 -0.590 RESID 106 (L): HA 3.740 3.740 3.682 0.058 RESID 106 (L): C 178.280 178.280 178.440 -0.160 RESID 106 (L): CA 58.630 58.630 58.404 0.226 RESID 106 (L): CB 42.730 42.730 41.777 0.953 RESID 106 (L): H 7.610 7.610 8.308 -0.698 RESID 107 (R): N 116.670 116.670 118.858 -2.188 RESID 107 (R): HA 3.680 3.680 3.890 -0.210 RESID 107 (R): C 179.480 179.480 178.477 1.003 RESID 107 (R): CA 59.580 59.580 58.523 1.057 RESID 107 (R): CB 31.240 31.240 29.562 1.678 RESID 107 (R): H 8.240 8.240 7.811 0.429 RESID 108 (V): N 121.970 121.970 120.494 1.476 RESID 108 (V): HA 3.400 3.400 3.576 -0.176 RESID 108 (V): C 178.440 178.440 177.654 0.786 RESID 108 (V): CA 67.950 67.950 67.318 0.632 RESID 108 (V): CB 30.440 30.440 31.883 -1.443 RESID 108 (V): H 8.200 8.200 8.003 0.197 RESID 109 (V): N 108.940 108.940 116.055 -7.115 RESID 109 (V): HA 4.240 4.240 3.383 0.857 RESID 109 (V): C 175.070 175.070 177.122 -2.052 RESID 109 (V): CA 62.590 62.590 66.045 -3.455 RESID 109 (V): CB 29.650 29.650 30.925 -1.275 RESID 109 (V): H 7.760 7.760 7.988 -0.228 RESID 110 (D): N 124.670 124.670 120.598 4.072 RESID 110 (D): HA 4.620 4.620 4.158 0.462 RESID 110 (D): C 177.310 177.310 177.972 -0.662 RESID 110 (D): CA 59.980 59.980 57.645 2.335 RESID 110 (D): CB 44.950 44.950 40.688 4.262 RESID 110 (D): H 7.360 7.360 8.129 -0.769 RESID 111 (T): N 102.340 102.340 113.849 -11.509 RESID 111 (T): HA 5.100 5.100 4.118 0.982 RESID 111 (T): C 174.940 174.940 176.241 -1.301 RESID 111 (T): CA 60.650 60.650 64.899 -4.249 RESID 111 (T): CB 69.610 69.610 68.709 0.901 RESID 111 (T): H 6.380 6.380 7.743 -1.363 RESID 112 (D): N 119.750 119.750 122.598 -2.848 RESID 112 (D): HA 3.860 3.860 4.401 -0.541 RESID 112 (D): C 178.850 178.850 178.076 0.774 RESID 112 (D): CA 58.230 58.230 58.085 0.145 RESID 112 (D): CB 39.400 39.400 40.489 -1.089 RESID 112 (D): H 9.050 9.050 8.597 0.453 RESID 113 (L): N 123.910 123.910 121.442 2.468 RESID 113 (L): HA 3.810 3.810 3.965 -0.155 RESID 113 (L): C 182.040 182.040 177.983 4.057 RESID 113 (L): CA 57.320 57.320 58.249 -0.930 RESID 113 (L): CB 40.750 40.750 41.785 -1.036 RESID 113 (L): H 9.710 9.710 7.952 1.758 RESID 114 (L): N 117.640 117.640 117.379 0.261 RESID 114 (L): HA 4.110 4.110 4.219 -0.109 RESID 114 (L): C 179.540 179.540 178.900 0.640 RESID 114 (L): CA 57.560 57.560 57.582 -0.022 RESID 114 (L): CB 41.470 41.470 41.628 -0.158 RESID 114 (L): H 8.270 8.270 7.362 0.908 RESID 115 (L): N 116.520 116.520 116.411 0.109 RESID 115 (L): HA 4.140 4.140 4.310 -0.170 RESID 115 (L): C 173.850 173.850 176.582 -2.732 RESID 115 (L): CA 55.420 55.420 55.152 0.268 RESID 115 (L): CB 44.720 44.720 41.546 3.174 RESID 115 (L): H 8.160 8.160 8.014 0.146 RESID 116 (K): N 114.710 114.710 115.086 -0.376 RESID 116 (K): HA 3.810 3.810 4.103 -0.293 RESID 116 (K): C 176.510 176.510 176.308 0.202 RESID 116 (K): CA 57.200 57.200 56.701 0.499 RESID 116 (K): CB 29.020 29.020 29.459 -0.439 RESID 116 (K): H 7.580 7.580 7.810 -0.230 RESID 117 (V): N 119.050 119.050 114.731 4.319 RESID 117 (V): HA 3.610 3.610 4.118 -0.508 RESID 117 (V): C 175.860 175.860 175.845 0.015 RESID 117 (V): CA 63.510 63.510 61.996 1.514 RESID 117 (V): CB 32.350 32.350 32.621 -0.271 RESID 117 (V): H 7.980 7.980 7.950 0.030 RESID 118 (D): N 126.900 126.900 121.838 5.062 RESID 118 (D): HA 4.250 4.250 4.572 -0.322 RESID 118 (D): C 177.700 177.700 177.342 0.358 RESID 118 (D): CA 56.050 56.050 55.668 0.382 RESID 118 (D): CB 42.580 42.580 41.160 1.421 RESID 118 (D): H 8.930 8.930 8.558 0.372 RESID 119 (S): N 124.790 124.790 120.668 4.122 RESID 119 (S): HA 4.070 4.070 4.182 -0.112 RESID 119 (S): C 177.220 177.220 176.368 0.852 RESID 119 (S): CA 61.640 61.640 62.167 -0.527 RESID 119 (S): CB 63.510 63.510 63.087 0.422 RESID 119 (S): H 8.560 8.560 8.876 -0.316 RESID 120 (T): N 119.880 119.880 116.647 3.233 RESID 120 (T): HA 4.190 4.190 4.130 0.060 RESID 120 (T): C 177.120 177.120 176.361 0.759 RESID 120 (T): CA 66.280 66.280 66.226 0.054 RESID 120 (T): CB 68.420 68.420 68.361 0.059 RESID 120 (T): H 8.310 8.310 8.324 -0.014 RESID 121 (K): N 122.270 122.270 122.852 -0.582 RESID 121 (K): HA 4.120 4.120 4.097 0.023 RESID 121 (K): C 178.970 178.970 178.672 0.298 RESID 121 (K): CA 59.580 59.580 59.808 -0.228 RESID 121 (K): CB 34.250 34.250 32.114 2.136 RESID 121 (K): H 7.700 7.700 7.362 0.338 RESID 122 (V): N 120.070 120.070 120.529 -0.459 RESID 122 (V): HA 3.430 3.430 3.856 -0.426 RESID 122 (V): C 179.860 179.860 177.413 2.447 RESID 122 (V): CA 68.580 68.580 66.021 2.559 RESID 122 (V): CB 32.820 32.820 32.044 0.776 RESID 122 (V): H 7.890 7.890 8.168 -0.278 RESID 123 (D): N 122.270 122.270 119.432 2.838 RESID 123 (D): HA 4.470 4.470 4.375 0.095 RESID 123 (D): C 178.630 178.630 178.984 -0.354 RESID 123 (D): CA 57.800 57.800 57.802 -0.002 RESID 123 (D): CB 42.020 42.020 40.906 1.114 RESID 123 (D): H 8.270 8.270 8.238 0.032 RESID 124 (E): N 119.600 119.600 119.436 0.164 RESID 124 (E): HA 3.970 3.970 4.117 -0.147 RESID 124 (E): C 179.920 179.920 178.861 1.059 RESID 124 (E): CA 60.060 60.060 58.916 1.144 RESID 124 (E): CB 29.970 29.970 29.488 0.481 RESID 124 (E): H 8.610 8.610 8.225 0.385 RESID 125 (A): N 120.070 120.070 122.294 -2.224 RESID 125 (A): HA 3.830 3.830 4.121 -0.291 RESID 125 (A): C 178.760 178.760 179.647 -0.887 RESID 125 (A): CA 55.380 55.380 54.943 0.437 RESID 125 (A): CB 20.140 20.140 18.492 1.648 RESID 125 (A): H 8.420 8.420 8.373 0.047 RESID 126 (G): N 106.740 106.740 106.125 0.615 RESID 126 (G): C 175.740 175.740 175.912 -0.172 RESID 126 (G): CA 47.290 47.290 46.788 0.502 RESID 126 (G): H 8.200 8.200 8.740 -0.540 RESID 127 (K): N 120.920 120.920 122.072 -1.152 RESID 127 (K): HA 3.930 3.930 4.096 -0.166 RESID 127 (K): C 180.320 180.320 178.798 1.522 RESID 127 (K): CA 60.210 60.210 59.176 1.034 RESID 127 (K): CB 32.980 32.980 32.381 0.599 RESID 127 (K): H 8.000 8.000 7.923 0.077 RESID 128 (K): N 118.400 118.400 119.668 -1.268 RESID 128 (K): HA 4.170 4.170 4.161 0.009 RESID 128 (K): C 180.030 180.030 178.963 1.067 RESID 128 (K): CA 58.750 58.750 59.540 -0.790 RESID 128 (K): CB 32.270 32.270 32.469 -0.199 RESID 128 (K): H 7.170 7.170 7.918 -0.748 RESID 129 (V): N 121.050 121.050 121.110 -0.060 RESID 129 (V): HA 3.280 3.280 3.318 -0.038 RESID 129 (V): C 177.120 177.120 177.570 -0.450 RESID 129 (V): CA 67.350 67.350 67.413 -0.063 RESID 129 (V): CB 31.630 31.630 31.377 0.253 RESID 129 (V): H 7.980 7.980 8.041 -0.061 RESID 130 (K): N 120.040 120.040 119.949 0.091 RESID 130 (K): HA 3.700 3.700 3.899 -0.199 RESID 130 (K): C 178.550 178.550 178.631 -0.081 RESID 130 (K): CA 60.330 60.330 60.035 0.295 RESID 130 (K): CB 33.770 33.770 32.303 1.467 RESID 130 (K): H 8.910 8.910 8.366 0.544 RESID 131 (A): N 119.570 119.570 122.105 -2.535 RESID 131 (A): HA 4.220 4.220 4.035 0.185 RESID 131 (A): C 180.520 180.520 179.318 1.202 RESID 131 (A): CA 55.220 55.220 55.181 0.039 RESID 131 (A): CB 18.470 18.470 18.144 0.326 RESID 131 (A): H 7.920 7.920 8.115 -0.195 RESID 132 (Y): N 120.510 120.510 120.465 0.045 RESID 132 (Y): HA 4.460 4.460 4.176 0.284 RESID 132 (Y): C 176.510 176.510 177.853 -1.343 RESID 132 (Y): CA 61.640 61.640 61.809 -0.169 RESID 132 (Y): CB 38.690 38.690 38.618 0.072 RESID 132 (Y): H 7.930 7.930 8.216 -0.286 RESID 133 (L): N 117.290 117.290 118.755 -1.465 RESID 133 (L): HA 3.840 3.840 3.562 0.278 RESID 133 (L): C 178.610 178.610 179.304 -0.694 RESID 133 (L): CA 57.720 57.720 58.020 -0.300 RESID 133 (L): CB 40.430 40.430 41.692 -1.262 RESID 133 (L): H 8.240 8.240 8.447 -0.207 RESID 134 (E): N 119.140 119.140 118.136 1.004 RESID 134 (E): HA 3.860 3.860 4.040 -0.180 RESID 134 (E): C 180.200 180.200 178.355 1.845 RESID 134 (E): CA 59.940 59.940 58.636 1.304 RESID 134 (E): CB 29.810 29.810 29.418 0.392 RESID 134 (E): H 8.370 8.370 8.767 -0.397 RESID 135 (K): N 121.390 121.390 120.381 1.009 RESID 135 (K): HA 4.000 4.000 4.092 -0.092 RESID 135 (K): C 179.080 179.080 178.384 0.696 RESID 135 (K): CA 59.620 59.620 58.930 0.690 RESID 135 (K): CB 32.270 32.270 32.601 -0.331 RESID 135 (K): H 7.820 7.820 7.689 0.131 RESID 136 (I): N 110.310 110.310 111.955 -1.645 RESID 136 (I): HA 4.300 4.300 4.101 0.199 RESID 136 (I): C 175.520 175.520 176.834 -1.314 RESID 136 (I): CA 62.430 62.430 61.994 0.436 RESID 136 (I): CB 37.980 37.980 39.041 -1.061 RESID 136 (I): H 7.380 7.380 7.669 -0.289 RESID 137 (G): N 106.680 106.680 108.442 -1.762 RESID 137 (G): C 174.160 174.160 173.549 0.611 RESID 137 (G): CA 45.470 45.470 44.495 0.975 RESID 137 (G): H 7.470 7.470 8.028 -0.558 RESID 138 (I): N 124.310 124.310 121.500 2.810 RESID 138 (I): HA 4.200 4.200 4.414 -0.214 RESID 138 (I): C 174.190 174.190 174.714 -0.524 RESID 138 (I): CA 59.380 59.380 59.285 0.095 RESID 138 (I): CB 37.340 37.340 38.155 -0.815 RESID 138 (I): H 8.530 8.530 8.168 0.362 RESID 139 (R): N 125.490 125.490 126.679 -1.189 RESID 139 (R): HA 4.620 4.620 4.534 0.086 RESID 139 (R): C 175.750 175.750 175.116 0.634 RESID 139 (R): CA 54.660 54.660 54.728 -0.068 RESID 139 (R): CB 33.140 33.140 32.248 0.892 RESID 139 (R): H 8.240 8.240 8.317 -0.077 RESID 140 (G): N 104.750 104.750 110.418 -5.668 RESID 140 (G): C 172.920 172.920 173.283 -0.363 RESID 140 (G): CA 45.430 45.430 44.354 1.076 RESID 140 (G): H 7.900 7.900 8.519 -0.619 RESID 141 (D): HA 4.510 4.510 4.494 0.016 RESID 141 (D): C 175.060 175.060 176.739 -1.679 RESID 141 (D): CA 56.170 56.170 55.558 0.612 RESID 141 (D): CB 40.830 40.830 41.264 -0.434 RESID 142 (S): N 110.240 110.240 113.258 -3.018 RESID 142 (S): HA 4.740 4.740 4.697 0.043 RESID 142 (S): C 175.110 175.110 174.545 0.565 RESID 142 (S): CA 55.700 55.700 56.447 -0.747 RESID 142 (S): CB 67.390 67.390 65.407 1.983 RESID 142 (S): H 7.560 7.560 7.540 0.020 RESID 143 (V): N 122.950 122.950 120.656 2.294 RESID 143 (V): HA 3.730 3.730 3.855 -0.125 RESID 143 (V): C 176.230 176.230 177.350 -1.120 RESID 143 (V): CA 66.640 66.640 65.639 1.001 RESID 143 (V): CB 31.240 31.240 31.397 -0.157 RESID 143 (V): H 9.470 9.470 8.914 0.556 RESID 144 (E): N 121.390 121.390 121.174 0.216 RESID 144 (E): HA 3.640 3.640 4.187 -0.547 RESID 144 (E): C 176.880 176.880 178.569 -1.689 RESID 144 (E): CA 63.310 63.310 59.359 3.951 RESID 144 (E): CB 28.070 28.070 27.873 0.196 RESID 144 (E): H 9.640 9.640 8.916 0.724 RESID 145 (A): N 118.770 118.770 122.774 -4.004 RESID 145 (A): HA 4.260 4.260 4.290 -0.030 RESID 145 (A): C 180.350 180.350 179.548 0.802 RESID 145 (A): CA 54.780 54.780 54.334 0.446 RESID 145 (A): CB 19.190 19.190 18.276 0.914 RESID 145 (A): H 7.860 7.860 8.219 -0.359 RESID 146 (A): N 120.920 120.920 122.715 -1.795 RESID 146 (A): HA 4.140 4.140 4.013 0.127 RESID 146 (A): C 179.150 179.150 179.250 -0.100 RESID 146 (A): CA 55.260 55.260 54.892 0.368 RESID 146 (A): CB 18.790 18.790 18.459 0.331 RESID 146 (A): H 8.110 8.110 8.012 0.098 RESID 147 (L): N 118.810 118.810 119.604 -0.794 RESID 147 (L): HA 3.880 3.880 3.945 -0.065 RESID 147 (L): C 179.080 179.080 179.069 0.011 RESID 147 (L): CA 58.390 58.390 58.440 -0.050 RESID 147 (L): CB 42.260 42.260 41.105 1.155 RESID 147 (L): H 8.360 8.360 8.256 0.104 RESID 148 (D): N 121.620 121.620 119.488 2.132 RESID 148 (D): HA 4.520 4.520 4.273 0.247 RESID 148 (D): C 178.800 178.800 178.602 0.198 RESID 148 (D): CA 58.390 58.390 58.222 0.168 RESID 148 (D): CB 40.750 40.750 40.406 0.344 RESID 148 (D): H 8.770 8.770 8.407 0.363 RESID 149 (N): N 118.630 118.630 119.231 -0.601 RESID 149 (N): HA 4.570 4.570 4.557 0.013 RESID 149 (N): C 177.970 177.970 177.942 0.028 RESID 149 (N): CA 56.010 56.010 55.978 0.031 RESID 149 (N): CB 38.610 38.610 38.492 0.118 RESID 149 (N): H 7.960 7.960 7.914 0.046 RESID 150 (L): N 120.030 120.030 120.937 -0.907 RESID 150 (L): HA 4.060 4.060 3.908 0.152 RESID 150 (L): C 177.790 177.790 179.228 -1.438 RESID 150 (L): CA 58.870 58.870 58.025 0.845 RESID 150 (L): CB 41.860 41.860 41.786 0.074 RESID 150 (L): H 8.230 8.230 8.528 -0.298 RESID 151 (M): N 115.820 115.820 118.426 -2.606 RESID 151 (M): HA 4.390 4.390 3.969 0.421 RESID 151 (M): C 179.760 179.760 178.895 0.865 RESID 151 (M): CA 57.400 57.400 57.958 -0.558 RESID 151 (M): CB 31.080 31.080 31.498 -0.418 RESID 151 (M): H 8.800 8.800 8.443 0.357 RESID 152 (I): N 120.330 120.330 119.725 0.605 RESID 152 (I): HA 3.840 3.840 3.847 -0.007 RESID 152 (I): C 178.660 178.660 178.395 0.265 RESID 152 (I): CA 65.800 65.800 64.325 1.476 RESID 152 (I): CB 38.450 38.450 36.251 2.199 RESID 152 (I): H 8.540 8.540 8.644 -0.104 RESID 153 (K): N 118.930 118.930 120.005 -1.075 RESID 153 (K): HA 4.200 4.200 4.332 -0.132 RESID 153 (K): C 179.650 179.650 179.801 -0.151 RESID 153 (K): CA 59.980 59.980 58.749 1.231 RESID 153 (K): CB 33.540 33.540 31.945 1.595 RESID 153 (K): H 7.510 7.510 8.319 -0.809 RESID 154 (V): N 119.810 119.810 120.049 -0.239 RESID 154 (V): HA 3.630 3.630 3.650 -0.020 RESID 154 (V): C 178.350 178.350 178.085 0.265 RESID 154 (V): CA 67.230 67.230 66.516 0.714 RESID 154 (V): CB 32.740 32.740 31.789 0.951 RESID 154 (V): H 8.740 8.740 8.060 0.680 RESID 155 (Y): N 118.370 118.370 118.856 -0.486 RESID 155 (Y): HA 4.270 4.270 4.206 0.064 RESID 155 (Y): C 178.580 178.580 178.331 0.249 RESID 155 (Y): CA 62.910 62.910 60.910 2.000 RESID 155 (Y): CB 37.980 37.980 36.904 1.076 RESID 155 (Y): H 8.520 8.520 8.422 0.098 RESID 156 (E): N 119.900 119.900 120.388 -0.488 RESID 156 (E): HA 4.180 4.180 4.073 0.107 RESID 156 (E): C 179.270 179.270 178.923 0.347 RESID 156 (E): CA 59.380 59.380 59.675 -0.295 RESID 156 (E): CB 30.210 30.210 29.526 0.684 RESID 156 (E): H 8.250 8.250 8.799 -0.549 RESID 157 (I): N 119.510 119.510 118.887 0.623 RESID 157 (I): HA 4.080 4.080 3.940 0.140 RESID 157 (I): C 177.890 177.890 178.597 -0.707 RESID 157 (I): CA 63.310 63.310 63.061 0.249 RESID 157 (I): CB 38.210 38.210 37.124 1.086 RESID 157 (I): H 7.630 7.630 7.827 -0.197 RESID 158 (T): N 114.240 114.240 115.393 -1.153 RESID 158 (T): HA 4.130 4.130 4.070 0.060 RESID 158 (T): C 175.530 175.530 176.207 -0.677 RESID 158 (T): CA 64.460 64.460 65.770 -1.310 RESID 158 (T): CB 69.610 69.610 69.048 0.562 RESID 158 (T): H 7.770 7.770 8.149 -0.379 RESID 159 (K): N 120.280 120.280 117.843 2.437 RESID 159 (K): HA 4.310 4.310 4.300 0.010 RESID 159 (K): C 177.420 177.420 177.475 -0.055 RESID 159 (K): CA 57.400 57.400 57.746 -0.346 RESID 159 (K): CB 33.220 33.220 33.440 -0.220 RESID 159 (K): H 7.890 7.890 8.089 -0.199 RESID 160 (G): N 107.910 107.910 107.315 0.595 RESID 160 (G): C 174.430 174.430 172.841 1.589 RESID 160 (G): CA 45.980 45.980 45.197 0.783 RESID 160 (G): H 7.930 7.930 8.521 -0.591 RESID 161 (T): N 113.570 113.570 116.612 -3.042 RESID 161 (T): HA 4.390 4.390 4.669 -0.279 RESID 161 (T): C 174.790 174.790 172.876 1.914 RESID 161 (T): CA 61.960 61.960 62.806 -0.846 RESID 161 (T): CB 70.010 70.010 70.290 -0.279 RESID 161 (T): H 7.970 7.970 7.995 -0.025 RESID 162 (V): N 121.980 121.980 123.843 -1.863 RESID 162 (V): HA 4.120 4.120 4.261 -0.141 RESID 162 (V): C 176.300 176.300 174.452 1.848 RESID 162 (V): CA 62.830 62.830 62.194 0.636 RESID 162 (V): CB 33.060 33.060 34.021 -0.961 RESID 162 (V): H 8.130 8.130 8.259 -0.129 RESID 163 (E): N 124.140 124.140 127.007 -2.867 RESID 163 (E): HA 4.310 4.310 4.493 -0.183 RESID 163 (E): C 176.870 176.870 175.967 0.903 RESID 163 (E): CA 57.080 57.080 55.223 1.857 RESID 163 (E): CB 30.440 30.440 28.998 1.442 RESID 163 (E): H 8.490 8.490 8.747 -0.257 RESID 164 (S): N 116.800 116.800 122.668 -5.868 RESID 164 (S): HA 4.430 4.430 4.380 0.050 RESID 164 (S): C 174.940 174.940 174.180 0.760 RESID 164 (S): CA 59.070 59.070 60.321 -1.251 RESID 164 (S): CB 64.220 64.220 63.649 0.571 RESID 164 (S): H 8.300 8.300 8.068 0.232 RESID 165 (S): C 174.660 174.660 172.779 1.881 RESID 165 (S): CA 58.870 58.870 58.323 0.547 RESID 165 (S): CB 64.060 64.060 63.763 0.297 RESID 166 (A): N 125.490 125.490 126.093 -0.603 RESID 166 (A): HA 4.350 4.350 4.503 -0.153 RESID 166 (A): C 177.780 177.780 175.968 1.812 RESID 166 (A): CA 53.000 53.000 52.175 0.826 RESID 166 (A): CB 19.340 19.340 21.291 -1.951 RESID 166 (A): H 8.180 8.180 8.895 -0.715 RESID 167 (Q): N 118.690 118.690 119.670 -0.980 RESID 167 (Q): HA 4.340 4.340 4.094 0.246 RESID 167 (Q): C 176.680 176.680 174.484 2.196 RESID 167 (Q): CA 56.250 56.250 55.812 0.438 RESID 167 (Q): CB 29.650 29.650 27.624 2.026 RESID 167 (Q): H 8.170 8.170 8.459 -0.289 RESID 168 (G): N 109.670 109.670 111.928 -2.258 RESID 168 (G): C 174.460 174.460 173.375 1.085 RESID 168 (G): CA 45.670 45.670 44.272 1.398 RESID 168 (G): H 8.250 8.250 8.166 0.084 RESID 169 (T): N 112.660 112.660 116.278 -3.618 RESID 169 (T): HA 4.360 4.360 4.542 -0.182 RESID 169 (T): C 174.720 174.720 173.575 1.145 RESID 169 (T): CA 62.080 62.080 61.083 0.997 RESID 169 (T): CB 69.930 69.930 69.705 0.225 RESID 169 (T): H 8.070 8.070 8.358 -0.288 RESID 170 (D): N 123.090 123.090 121.606 1.484 RESID 170 (D): HA 4.700 4.700 4.891 -0.191 RESID 170 (D): C 176.130 176.130 175.149 0.981 RESID 170 (D): CA 54.780 54.780 52.912 1.868 RESID 170 (D): CB 42.260 42.260 43.683 -1.423 RESID 170 (D): H 8.170 8.170 8.438 -0.268 RESID 171 (S): N 117.110 117.110 114.446 2.664 RESID 171 (S): HA 4.430 4.430 4.550 -0.120 RESID 171 (S): C 174.770 174.770 175.287 -0.517 RESID 171 (S): CA 57.960 57.960 55.808 2.152 RESID 171 (S): CB 64.940 64.940 65.365 -0.425 RESID 171 (S): H 8.450 8.450 8.156 0.294 RESID 172 (E): N 122.970 122.970 121.751 1.219 RESID 172 (E): HA 4.030 4.030 3.932 0.098 RESID 172 (E): C 178.860 178.860 178.197 0.663 RESID 172 (E): CA 59.700 59.700 60.381 -0.681 RESID 172 (E): CB 29.650 29.650 29.730 -0.080 RESID 172 (E): H 8.830 8.830 8.990 -0.160 RESID 173 (E): N 119.750 119.750 118.693 1.057 RESID 173 (E): HA 3.980 3.980 4.044 -0.064 RESID 173 (E): C 178.920 178.920 179.072 -0.152 RESID 173 (E): CA 60.060 60.060 58.907 1.153 RESID 173 (E): CB 29.730 29.730 29.178 0.552 RESID 173 (E): H 8.580 8.580 8.711 -0.131 RESID 174 (L): N 121.860 121.860 119.991 1.869 RESID 174 (L): HA 4.180 4.180 4.052 0.128 RESID 174 (L): C 178.210 178.210 178.855 -0.645 RESID 174 (L): CA 57.880 57.880 57.249 0.631 RESID 174 (L): CB 41.150 41.150 40.969 0.181 RESID 174 (L): H 7.920 7.920 7.546 0.374 RESID 175 (K): N 118.740 118.740 119.720 -0.980 RESID 175 (K): HA 3.780 3.780 3.886 -0.106 RESID 175 (K): C 178.700 178.700 179.212 -0.512 RESID 175 (K): CA 61.170 61.170 60.364 0.806 RESID 175 (K): CB 32.430 32.430 32.225 0.205 RESID 175 (K): H 8.340 8.340 8.494 -0.154 RESID 176 (T): N 113.820 113.820 117.329 -3.509 RESID 176 (T): HA 3.840 3.840 3.961 -0.121 RESID 176 (T): C 176.620 176.620 176.463 0.157 RESID 176 (T): CA 66.910 66.910 66.540 0.370 RESID 176 (T): CB 69.610 69.610 68.733 0.877 RESID 176 (T): H 7.950 7.950 8.506 -0.556 RESID 177 (L): N 124.380 124.380 122.820 1.560 RESID 177 (L): HA 3.830 3.830 4.042 -0.212 RESID 177 (L): C 177.790 177.790 178.023 -0.233 RESID 177 (L): CA 57.990 57.990 57.946 0.044 RESID 177 (L): CB 42.580 42.580 41.175 1.405 RESID 177 (L): H 7.480 7.480 7.912 -0.432 RESID 178 (L): N 117.230 117.230 118.925 -1.695 RESID 178 (L): HA 3.840 3.840 3.836 0.004 RESID 178 (L): C 179.540 179.540 179.498 0.042 RESID 178 (L): CA 58.390 58.390 57.837 0.554 RESID 178 (L): CB 42.340 42.340 41.386 0.954 RESID 178 (L): H 8.670 8.670 7.910 0.760 RESID 179 (L): N 119.230 119.230 120.640 -1.410 RESID 179 (L): HA 4.080 4.080 3.999 0.081 RESID 179 (L): C 179.310 179.310 178.935 0.375 RESID 179 (L): CA 58.390 58.390 58.307 0.083 RESID 179 (L): CB 42.020 42.020 40.614 1.406 RESID 179 (L): H 7.940 7.940 8.630 -0.690 RESID 180 (K): N 121.910 121.910 119.840 2.070 RESID 180 (K): HA 4.190 4.190 4.150 0.040 RESID 180 (K): C 178.740 178.740 179.440 -0.700 RESID 180 (K): CA 59.180 59.180 59.290 -0.110 RESID 180 (K): CB 31.870 31.870 32.138 -0.268 RESID 180 (K): H 7.420 7.420 8.115 -0.695 RESID 181 (F): N 118.220 118.220 120.230 -2.010 RESID 181 (F): HA 4.750 4.750 4.293 0.457 RESID 181 (F): C 178.520 178.520 178.187 0.333 RESID 181 (F): CA 57.080 57.080 60.736 -3.656 RESID 181 (F): CB 37.980 37.980 38.279 -0.299 RESID 181 (F): H 9.000 9.000 8.607 0.393 RESID 182 (S): N 113.300 113.300 114.305 -1.005 RESID 182 (S): HA 3.930 3.930 4.210 -0.280 RESID 182 (S): C 177.080 177.080 177.108 -0.028 RESID 182 (S): CA 62.000 62.000 61.757 0.243 RESID 182 (S): CB 63.510 63.510 62.794 0.716 RESID 182 (S): H 8.620 8.620 8.626 -0.006 RESID 183 (E): N 121.540 121.540 122.249 -0.709 RESID 183 (E): HA 4.070 4.070 4.003 0.067 RESID 183 (E): C 179.860 179.860 178.278 1.582 RESID 183 (E): CA 59.780 59.780 59.643 0.137 RESID 183 (E): CB 29.890 29.890 29.613 0.277 RESID 183 (E): H 8.250 8.250 8.636 -0.386 RESID 184 (D): N 121.740 121.740 121.038 0.702 RESID 184 (D): HA 4.510 4.510 4.379 0.131 RESID 184 (D): C 179.570 179.570 178.253 1.317 RESID 184 (D): CA 57.560 57.560 57.569 -0.008 RESID 184 (D): CB 40.990 40.990 40.989 0.001 RESID 184 (D): H 8.840 8.840 8.419 0.421 RESID 185 (L): N 121.420 121.420 121.045 0.375 RESID 185 (L): HA 4.130 4.130 3.989 0.141 RESID 185 (L): C 178.840 178.840 178.347 0.493 RESID 185 (L): CA 58.230 58.230 57.748 0.482 RESID 185 (L): CB 42.650 42.650 42.080 0.570 RESID 185 (L): H 8.350 8.350 8.145 0.205 RESID 186 (K): N 119.640 119.640 119.382 0.258 RESID 186 (K): HA 4.120 4.120 3.805 0.315 RESID 186 (K): C 178.820 178.820 178.317 0.503 RESID 186 (K): CA 59.740 59.740 59.758 -0.018 RESID 186 (K): CB 32.510 32.510 32.319 0.191 RESID 186 (K): H 8.220 8.220 8.200 0.020 RESID 187 (A): N 120.160 120.160 121.709 -1.549 RESID 187 (A): HA 4.160 4.160 4.041 0.119 RESID 187 (A): C 180.450 180.450 179.991 0.459 RESID 187 (A): CA 55.140 55.140 55.321 -0.181 RESID 187 (A): CB 18.470 18.470 18.025 0.445 RESID 187 (A): H 8.010 8.010 8.225 -0.215 RESID 188 (E): N 117.930 117.930 117.882 0.048 RESID 188 (E): HA 4.180 4.180 3.972 0.208 RESID 188 (E): C 178.780 178.780 179.173 -0.393 RESID 188 (E): CA 58.830 58.830 59.169 -0.339 RESID 188 (E): CB 29.970 29.970 28.987 0.983 RESID 188 (E): H 7.640 7.640 8.055 -0.415 RESID 189 (Q): N 117.230 117.230 120.630 -3.400 RESID 189 (Q): HA 4.230 4.230 4.037 0.193 RESID 189 (Q): C 179.190 179.190 178.162 1.028 RESID 189 (Q): CA 59.740 59.740 58.953 0.787 RESID 189 (Q): CB 29.650 29.650 28.871 0.779 RESID 189 (Q): H 8.280 8.280 8.268 0.012 RESID 190 (E): N 118.340 118.340 119.255 -0.915 RESID 190 (E): HA 4.120 4.120 3.952 0.168 RESID 190 (E): C 178.210 178.210 179.302 -1.092 RESID 190 (E): CA 58.750 58.750 58.505 0.245 RESID 190 (E): CB 29.970 29.970 29.368 0.602 RESID 190 (E): H 8.250 8.250 8.281 -0.031 RESID 191 (L): N 118.930 118.930 122.140 -3.210 RESID 191 (L): HA 4.090 4.090 4.091 -0.001 RESID 191 (L): C 178.500 178.500 178.399 0.101 RESID 191 (L): CA 57.000 57.000 57.440 -0.440 RESID 191 (L): CB 42.500 42.500 41.255 1.244 RESID 191 (L): H 7.530 7.530 8.207 -0.677 RESID 192 (H): N 115.650 115.650 119.611 -3.961 RESID 192 (H): HA 4.720 4.720 4.223 0.497 RESID 192 (H): C 176.090 176.090 177.359 -1.269 RESID 192 (H): CA 56.690 56.690 60.230 -3.540 RESID 192 (H): CB 30.760 30.760 30.009 0.751 RESID 192 (H): H 7.450 7.450 8.689 -1.239 RESID 193 (S): N 115.480 115.480 115.113 0.367 RESID 193 (S): HA 4.310 4.310 4.255 0.055 RESID 193 (S): CA 60.180 60.180 61.779 -1.599 RESID 193 (S): CB 64.060 64.060 62.889 1.171 RESID 193 (S): H 8.020 8.020 8.518 -0.498 RESID 194 (E): C 177.410 177.410 178.791 -1.381 RESID 194 (E): CA 57.840 57.840 58.982 -1.142 RESID 194 (E): CB 29.890 29.890 29.594 0.296 RESID 195 (A): N 122.910 122.910 123.647 -0.737 RESID 195 (A): HA 4.190 4.190 4.009 0.181 RESID 195 (A): C 178.610 178.610 179.462 -0.852 RESID 195 (A): CA 53.790 53.790 55.179 -1.389 RESID 195 (A): CB 19.260 19.260 18.344 0.916 RESID 195 (A): H 8.020 8.020 8.289 -0.269 RESID 196 (K): N 117.770 117.770 117.050 0.720 RESID 196 (K): HA 4.260 4.260 4.044 0.216 RESID 196 (K): C 177.400 177.400 176.536 0.864 RESID 196 (K): CA 57.000 57.000 54.723 2.277 RESID 196 (K): CB 32.740 32.740 33.223 -0.483 RESID 196 (K): H 7.990 7.990 7.702 0.288 RESID 197 (G): N 109.010 109.010 108.158 0.852 RESID 197 (G): C 175.770 175.770 175.155 0.615 RESID 197 (G): CA 46.100 46.100 44.798 1.302 RESID 197 (G): H 8.220 8.220 7.491 0.729 RESID 198 (G): N 109.150 109.150 111.430 -2.280 RESID 198 (G): C 174.760 174.760 175.530 -0.770 RESID 198 (G): CA 46.930 46.930 47.078 -0.148 RESID 198 (G): H 8.210 8.210 9.013 -0.803 RESID 199 (E): N 121.560 121.560 121.489 0.071 RESID 199 (E): HA 4.020 4.020 4.070 -0.050 RESID 199 (E): C 178.500 178.500 178.325 0.175 RESID 199 (E): CA 59.900 59.900 59.167 0.733 RESID 199 (E): CB 29.570 29.570 28.007 1.563 RESID 199 (E): H 8.510 8.510 8.502 0.008 RESID 200 (A): N 122.390 122.390 123.701 -1.311 RESID 200 (A): HA 4.200 4.200 4.102 0.098 RESID 200 (A): C 180.360 180.360 179.401 0.959 RESID 200 (A): CA 54.780 54.780 54.678 0.102 RESID 200 (A): CB 18.390 18.390 18.185 0.205 RESID 200 (A): H 8.190 8.190 7.847 0.343 RESID 201 (L): N 120.800 120.800 120.742 0.058 RESID 201 (L): HA 4.210 4.210 4.079 0.131 RESID 201 (L): C 179.270 179.270 178.573 0.697 RESID 201 (L): CA 57.680 57.680 57.798 -0.118 RESID 201 (L): CB 42.180 42.180 41.833 0.347 RESID 201 (L): H 7.720 7.720 8.387 -0.667 RESID 202 (L): N 120.680 120.680 119.308 1.372 RESID 202 (L): HA 3.980 3.980 3.969 0.011 RESID 202 (L): C 179.030 179.030 178.282 0.748 RESID 202 (L): CA 58.430 58.430 57.910 0.520 RESID 202 (L): CB 41.620 41.620 41.131 0.489 RESID 202 (L): H 8.470 8.470 8.628 -0.158 RESID 203 (S): N 113.290 113.290 115.954 -2.664 RESID 203 (S): HA 4.180 4.180 4.105 0.075 RESID 203 (S): C 177.300 177.300 176.894 0.406 RESID 203 (S): CA 62.080 62.080 62.569 -0.489 RESID 203 (S): CB 63.030 63.030 62.681 0.349 RESID 203 (S): H 8.210 8.210 8.306 -0.096 RESID 204 (S): N 117.500 117.500 118.734 -1.234 RESID 204 (S): HA 4.050 4.050 4.146 -0.096 RESID 204 (S): C 177.570 177.570 176.450 1.120 RESID 204 (S): CA 61.880 61.880 61.709 0.171 RESID 204 (S): CB 63.510 63.510 62.904 0.606 RESID 204 (S): H 7.730 7.730 8.135 -0.405 RESID 205 (M): N 122.500 122.500 122.766 -0.266 RESID 205 (M): HA 4.140 4.140 4.001 0.139 RESID 205 (M): C 177.680 177.680 177.790 -0.110 RESID 205 (M): CA 60.140 60.140 59.619 0.521 RESID 205 (M): CB 33.460 33.460 32.600 0.860 RESID 205 (M): H 8.170 8.170 8.665 -0.495 RESID 206 (K): N 121.410 121.410 119.001 2.409 RESID 206 (K): HA 3.750 3.750 3.965 -0.215 RESID 206 (K): C 178.780 178.780 179.001 -0.221 RESID 206 (K): CA 60.330 60.330 60.080 0.250 RESID 206 (K): CB 32.270 32.270 32.511 -0.241 RESID 206 (K): H 8.810 8.810 8.488 0.322 RESID 207 (T): N 116.580 116.580 117.077 -0.497 RESID 207 (T): HA 4.060 4.060 3.946 0.114 RESID 207 (T): C 176.730 176.730 177.132 -0.402 RESID 207 (T): CA 67.150 67.150 66.920 0.230 RESID 207 (T): CB 69.220 69.220 68.681 0.538 RESID 207 (T): H 7.930 7.930 8.136 -0.206 RESID 208 (Q): N 121.390 121.390 120.302 1.088 RESID 208 (Q): HA 4.060 4.060 4.069 -0.009 RESID 208 (Q): C 178.550 178.550 178.208 0.342 RESID 208 (Q): CA 59.300 59.300 59.279 0.021 RESID 208 (Q): CB 28.860 28.860 28.826 0.034 RESID 208 (Q): H 7.600 7.600 8.471 -0.871 RESID 209 (H): N 122.360 122.360 119.900 2.460 RESID 209 (H): HA 3.830 3.830 4.332 -0.502 RESID 209 (H): C 176.390 176.390 177.218 -0.828 RESID 209 (H): CA 61.720 61.720 59.925 1.795 RESID 209 (H): CB 29.100 29.100 30.347 -1.247 RESID 209 (H): H 8.980 8.980 8.346 0.634 RESID 210 (D): N 120.740 120.740 120.949 -0.209 RESID 210 (D): HA 4.350 4.350 4.337 0.013 RESID 210 (D): C 179.490 179.490 178.061 1.429 RESID 210 (D): CA 57.920 57.920 58.089 -0.169 RESID 210 (D): CB 40.590 40.590 40.795 -0.205 RESID 210 (D): H 8.770 8.770 8.674 0.096 RESID 211 (E): N 119.010 119.010 120.524 -1.514 RESID 211 (E): HA 3.970 3.970 3.984 -0.014 RESID 211 (E): C 179.070 179.070 178.915 0.155 RESID 211 (E): CA 59.300 59.300 59.588 -0.288 RESID 211 (E): CB 29.490 29.490 29.709 -0.219 RESID 211 (E): H 7.850 7.850 8.155 -0.304 RESID 212 (L): N 122.500 122.500 120.247 2.253 RESID 212 (L): HA 4.070 4.070 4.027 0.043 RESID 212 (L): C 179.340 179.340 179.586 -0.246 RESID 212 (L): CA 58.390 58.390 57.969 0.421 RESID 212 (L): CB 42.180 42.180 41.899 0.281 RESID 212 (L): H 8.070 8.070 8.091 -0.021 RESID 213 (L): N 118.110 118.110 118.939 -0.829 RESID 213 (L): HA 4.200 4.200 3.835 0.365 RESID 213 (L): C 179.610 179.610 179.039 0.571 RESID 213 (L): CA 58.750 58.750 58.316 0.434 RESID 213 (L): CB 41.230 41.230 41.084 0.145 RESID 213 (L): H 8.370 8.370 8.190 0.180 RESID 214 (K): N 117.290 117.290 119.853 -2.563 RESID 214 (K): HA 3.830 3.830 3.864 -0.034 RESID 214 (K): C 179.900 179.900 178.963 0.937 RESID 214 (K): CA 60.330 60.330 59.888 0.442 RESID 214 (K): CB 32.350 32.350 32.335 0.015 RESID 214 (K): H 7.560 7.560 8.449 -0.889 RESID 215 (K): N 120.330 120.330 119.116 1.214 RESID 215 (K): HA 4.020 4.020 4.047 -0.027 RESID 215 (K): C 180.550 180.550 179.432 1.118 RESID 215 (K): CA 60.100 60.100 58.877 1.223 RESID 215 (K): CB 32.740 32.740 31.904 0.836 RESID 215 (K): H 7.830 7.830 8.104 -0.274 RESID 216 (F): N 117.370 117.370 117.707 -0.337 RESID 216 (F): HA 4.080 4.080 4.337 -0.257 RESID 216 (F): C 178.200 178.200 177.614 0.586 RESID 216 (F): CA 62.120 62.120 61.506 0.614 RESID 216 (F): CB 39.720 39.720 38.558 1.162 RESID 216 (F): H 8.010 8.010 8.511 -0.501 RESID 217 (A): N 118.990 118.990 121.448 -2.458 RESID 217 (A): HA 4.110 4.110 4.432 -0.322 RESID 217 (A): C 177.330 177.330 178.201 -0.871 RESID 217 (A): CA 53.750 53.750 53.410 0.340 RESID 217 (A): CB 17.600 17.600 18.661 -1.061 RESID 217 (A): H 7.720 7.720 7.953 -0.233 RESID 218 (A): N 118.690 118.690 120.632 -1.942 RESID 218 (A): HA 4.360 4.360 4.298 0.062 RESID 218 (A): C 177.930 177.930 177.997 -0.067 RESID 218 (A): CA 52.090 52.090 52.954 -0.864 RESID 218 (A): CB 19.740 19.740 19.360 0.380 RESID 218 (A): H 7.280 7.280 7.761 -0.481 RESID 219 (L): N 119.980 119.980 120.788 -0.808 RESID 219 (L): HA 4.270 4.270 4.426 -0.156 RESID 219 (L): C 176.150 176.150 175.129 1.021 RESID 219 (L): CA 56.170 56.170 54.935 1.235 RESID 219 (L): CB 42.810 42.810 43.805 -0.995 RESID 219 (L): H 7.050 7.050 7.619 -0.569 RESID 220 (T): N 112.070 112.070 115.336 -3.266 RESID 220 (T): HA 4.700 4.700 4.673 0.027 RESID 220 (T): C 173.400 173.400 173.625 -0.225 RESID 220 (T): CA 58.190 58.190 58.311 -0.121 RESID 220 (T): CB 70.960 70.960 69.261 1.699 RESID 220 (T): H 8.040 8.040 8.136 -0.096 RESID 221 (P): HA 4.710 4.710 4.563 0.147 RESID 221 (P): C 176.720 176.720 176.634 0.086 RESID 221 (P): CA 62.910 62.910 62.006 0.904 RESID 221 (P): CB 34.250 34.250 32.853 1.397 RESID 222 (T): N 120.460 120.460 115.775 4.685 RESID 222 (T): HA 4.250 4.250 4.720 -0.470 RESID 222 (T): C 175.190 175.190 174.642 0.548 RESID 222 (T): CA 64.650 64.650 62.998 1.652 RESID 222 (T): CB 70.410 70.410 68.435 1.975 RESID 222 (T): H 8.530 8.530 8.412 0.118 RESID 223 (F): N 122.260 122.260 127.620 -5.360 RESID 223 (F): HA 4.990 4.990 4.546 0.444 RESID 223 (F): C 172.560 172.560 174.733 -2.173 RESID 223 (F): CA 56.770 56.770 58.876 -2.106 RESID 223 (F): CB 40.590 40.590 40.112 0.478 RESID 223 (F): H 8.950 8.950 8.106 0.844 RESID 224 (L): N 123.440 123.440 118.473 4.967 RESID 224 (L): HA 4.670 4.670 4.310 0.360 RESID 224 (L): C 175.090 175.090 176.350 -1.260 RESID 224 (L): CA 54.030 54.030 54.238 -0.208 RESID 224 (L): CB 46.300 46.300 43.192 3.108 RESID 224 (L): H 7.210 7.210 7.516 -0.306 RESID 225 (T): N 113.010 113.010 112.667 0.343 RESID 225 (T): HA 4.790 4.790 4.437 0.353 RESID 225 (T): C 176.130 176.130 174.622 1.508 RESID 225 (T): CA 59.860 59.860 61.434 -1.574 RESID 225 (T): CB 72.860 72.860 69.280 3.580 RESID 225 (T): H 9.200 9.200 8.186 1.014 RESID 226 (S): N 115.350 115.350 121.925 -6.575 RESID 226 (S): C 177.410 177.410 175.478 1.932 RESID 226 (S): CA 57.400 57.400 58.593 -1.193 RESID 226 (S): CB 66.200 66.200 63.834 2.366 RESID 226 (S): H 8.830 8.830 8.814 0.016 RESID 227 (E): N 121.200 121.200 122.253 -1.053 RESID 227 (E): HA 4.020 4.020 3.934 0.086 RESID 227 (E): C 177.680 177.680 177.780 -0.100 RESID 227 (E): CA 59.500 59.500 59.153 0.347 RESID 227 (E): CB 29.570 29.570 29.652 -0.082 RESID 227 (E): H 8.320 8.320 8.935 -0.615 RESID 228 (D): N 115.350 115.350 116.923 -1.573 RESID 228 (D): HA 4.550 4.550 4.472 0.078 RESID 228 (D): C 177.640 177.640 177.656 -0.016 RESID 228 (D): CA 57.400 57.400 56.456 0.944 RESID 228 (D): CB 43.050 43.050 40.844 2.206 RESID 228 (D): H 7.570 7.570 8.386 -0.816 RESID 229 (I): N 108.150 108.150 113.863 -5.713 RESID 229 (I): HA 4.510 4.510 4.346 0.164 RESID 229 (I): C 173.130 173.130 176.061 -2.931 RESID 229 (I): CA 61.290 61.290 61.880 -0.590 RESID 229 (I): CB 39.400 39.400 39.781 -0.381 RESID 229 (I): H 7.190 7.190 7.479 -0.289 RESID 230 (S): N 115.290 115.290 117.487 -2.197 RESID 230 (S): HA 4.760 4.760 4.636 0.124 RESID 230 (S): C 176.060 176.060 174.899 1.161 RESID 230 (S): CA 57.920 57.920 58.107 -0.187 RESID 230 (S): CB 66.120 66.120 61.698 4.422 RESID 230 (S): H 7.460 7.460 8.361 -0.901 RESID 231 (G): C 173.260 173.260 173.184 0.076 RESID 231 (G): CA 45.550 45.550 44.978 0.572 RESID 232 (Y): N 115.290 115.290 115.851 -0.561 RESID 232 (Y): HA 4.700 4.700 4.821 -0.121 RESID 232 (Y): C 172.820 172.820 174.065 -1.245 RESID 232 (Y): CA 55.100 55.100 54.722 0.378 RESID 232 (Y): CB 39.800 39.800 40.078 -0.278 RESID 232 (Y): H 7.370 7.370 7.578 -0.208 RESID 233 (L): N 120.980 120.980 123.650 -2.670 RESID 233 (L): HA 4.430 4.430 4.379 0.051 RESID 233 (L): C 176.360 176.360 177.207 -0.847 RESID 233 (L): CA 55.660 55.660 54.559 1.101 RESID 233 (L): CB 40.430 40.430 41.122 -0.692 RESID 233 (L): H 8.830 8.830 8.731 0.099 RESID 234 (T): N 116.170 116.170 115.109 1.061 RESID 234 (T): HA 4.010 4.010 3.871 0.139 RESID 234 (T): C 173.070 173.070 174.476 -1.406 RESID 234 (T): CA 62.910 62.910 63.822 -0.912 RESID 234 (T): CB 70.170 70.170 69.146 1.024 RESID 234 (T): H 8.050 8.050 7.728 0.322 RESID 235 (V): N 117.640 117.640 122.262 -4.622 RESID 235 (V): HA 4.210 4.210 4.216 -0.006 RESID 235 (V): C 172.330 172.330 174.025 -1.695 RESID 235 (V): CA 58.750 58.750 58.185 0.565 RESID 235 (V): CB 35.880 35.880 31.766 4.114 RESID 235 (V): H 7.160 7.160 7.722 -0.562 RESID 236 (P): HA 4.190 4.190 4.733 -0.543 RESID 236 (P): C 173.710 173.710 175.434 -1.724 RESID 236 (P): CA 62.830 62.830 61.726 1.104 RESID 236 (P): CB 32.270 32.270 33.426 -1.156 RESID 237 (E): N 113.540 113.540 118.009 -4.469 RESID 237 (E): HA 4.380 4.380 4.117 0.263 RESID 237 (E): C 176.690 176.690 178.055 -1.365 RESID 237 (E): CA 53.750 53.750 54.121 -0.371 RESID 237 (E): CB 33.220 33.220 31.880 1.340 RESID 237 (E): H 7.930 7.930 8.316 -0.386 RESID 238 (Y): N 119.400 119.400 121.104 -1.704 RESID 238 (Y): HA 4.000 4.000 4.316 -0.316 RESID 238 (Y): C 177.610 177.610 176.614 0.996 RESID 238 (Y): CA 62.630 62.630 59.756 2.874 RESID 238 (Y): CB 37.740 37.740 38.267 -0.527 RESID 238 (Y): H 8.490 8.490 8.479 0.011 RESID 239 (G): N 104.160 104.160 105.115 -0.955 RESID 239 (G): C 173.350 173.350 172.759 0.591 RESID 239 (G): CA 45.270 45.270 44.422 0.848 RESID 239 (G): H 7.960 7.960 7.952 0.008 RESID 240 (A): N 121.860 121.860 122.952 -1.092 RESID 240 (A): HA 4.170 4.170 4.789 -0.619 RESID 240 (A): C 172.160 172.160 174.534 -2.374 RESID 240 (A): CA 50.110 50.110 49.052 1.058 RESID 240 (A): CB 20.930 20.930 20.334 0.596 RESID 240 (A): H 6.910 6.910 7.799 -0.889 RESID 241 (P): HA 4.550 4.550 3.484 1.066 RESID 241 (P): C 176.610 176.610 175.606 1.004 RESID 241 (P): CA 61.520 61.520 61.954 -0.434 RESID 241 (P): CB 33.300 33.300 31.620 1.680 RESID 242 (M): N 114.000 114.000 124.464 -10.464 RESID 242 (M): HA 4.390 4.390 4.698 -0.308 RESID 242 (M): C 173.960 173.960 175.598 -1.638 RESID 242 (M): CA 54.660 54.660 53.832 0.828 RESID 242 (M): CB 34.170 34.170 31.797 2.373 RESID 242 (M): H 8.040 8.040 8.673 -0.633 RESID 243 (N): N 119.570 119.570 123.507 -3.937 RESID 243 (N): HA 4.940 4.940 4.434 0.506 RESID 243 (N): C 174.320 174.320 175.285 -0.965 RESID 243 (N): CA 53.080 53.080 52.760 0.320 RESID 243 (N): CB 38.850 38.850 38.582 0.268 RESID 243 (N): H 7.960 7.960 8.134 -0.174 RESID 244 (A): N 132.250 132.250 130.861 1.389 RESID 244 (A): C 181.580 181.580 178.711 2.869 RESID 244 (A): CA 55.770 55.770 55.479 0.291 RESID 244 (A): CB 19.030 19.030 18.729 0.301 RESID 244 (A): H 12.110 12.110 8.383 3.727 RESID 245 (A): N 125.780 125.780 120.389 5.391 RESID 245 (A): HA 3.870 3.870 3.987 -0.117 RESID 245 (A): C 180.640 180.640 179.234 1.406 RESID 245 (A): CA 55.660 55.660 55.060 0.600 RESID 245 (A): CB 17.840 17.840 18.332 -0.492 RESID 245 (A): H 10.240 10.240 7.978 2.262 RESID 246 (K): N 119.810 119.810 118.956 0.854 RESID 246 (K): HA 3.830 3.830 3.953 -0.123 RESID 246 (K): C 180.500 180.500 178.418 2.082 RESID 246 (K): CA 59.900 59.900 58.788 1.112 RESID 246 (K): CB 31.320 31.320 31.986 -0.666 RESID 246 (K): H 8.470 8.470 8.028 0.442 RESID 247 (W): N 121.170 121.170 121.223 -0.053 RESID 247 (W): HA 4.620 4.620 4.342 0.278 RESID 247 (W): C 176.510 176.510 178.517 -2.007 RESID 247 (W): CA 59.820 59.820 60.025 -0.205 RESID 247 (W): CB 29.570 29.570 29.297 0.273 RESID 247 (W): H 8.330 8.330 8.230 0.100 RESID 248 (A): N 119.130 119.130 119.999 -0.869 RESID 248 (A): HA 4.540 4.540 3.964 0.576 RESID 248 (A): C 182.110 182.110 178.900 3.210 RESID 248 (A): CA 54.190 54.190 55.019 -0.829 RESID 248 (A): CB 18.710 18.710 18.119 0.591 RESID 248 (A): H 7.990 7.990 8.596 -0.606 RESID 249 (K): N 116.000 116.000 118.766 -2.766 RESID 249 (K): HA 3.970 3.970 4.116 -0.146 RESID 249 (K): C 179.380 179.380 178.976 0.404 RESID 249 (K): CA 58.710 58.710 59.346 -0.636 RESID 249 (K): CB 32.510 32.510 32.675 -0.165 RESID 249 (K): H 6.900 6.900 7.793 -0.893 RESID 250 (V): N 122.270 122.270 116.551 5.719 RESID 250 (V): HA 3.340 3.340 3.683 -0.343 RESID 250 (V): C 178.160 178.160 177.969 0.191 RESID 250 (V): CA 66.760 66.760 66.486 0.274 RESID 250 (V): CB 30.840 30.840 31.670 -0.830 RESID 250 (V): H 7.050 7.050 8.363 -1.313 RESID 251 (E): N 120.520 120.520 119.854 0.666 RESID 251 (E): HA 3.180 3.180 4.272 -1.092 RESID 251 (E): C 179.480 179.480 179.479 0.001 RESID 251 (E): CA 60.690 60.690 59.079 1.611 RESID 251 (E): CB 28.070 28.070 28.630 -0.560 RESID 251 (E): H 8.020 8.020 9.144 -1.124 RESID 252 (G): N 102.930 102.930 108.380 -5.450 RESID 252 (G): C 176.920 176.920 176.435 0.485 RESID 252 (G): CA 47.410 47.410 47.207 0.203 RESID 252 (G): H 7.830 7.830 8.190 -0.360 RESID 253 (M): N 123.200 123.200 121.822 1.378 RESID 253 (M): HA 4.250 4.250 4.225 0.025 RESID 253 (M): C 179.370 179.370 178.785 0.585 RESID 253 (M): CA 59.300 59.300 59.553 -0.254 RESID 253 (M): CB 33.930 33.930 32.507 1.423 RESID 253 (M): H 7.890 7.890 8.003 -0.113 RESID 254 (I): N 120.150 120.150 119.588 0.562 RESID 254 (I): HA 3.560 3.560 3.755 -0.195 RESID 254 (I): C 177.250 177.250 178.384 -1.134 RESID 254 (I): CA 66.520 66.520 64.687 1.833 RESID 254 (I): CB 38.290 38.290 36.615 1.675 RESID 254 (I): H 8.260 8.260 8.310 -0.050 RESID 255 (H): N 119.810 119.810 119.902 -0.092 RESID 255 (H): HA 4.000 4.000 4.245 -0.245 RESID 255 (H): C 176.460 176.460 177.668 -1.208 RESID 255 (H): CA 60.330 60.330 60.136 0.194 RESID 255 (H): CB 31.630 31.630 29.830 1.800 RESID 255 (H): H 8.900 8.900 8.997 -0.097 RESID 256 (G): N 103.160 103.160 107.044 -3.884 RESID 256 (G): C 176.320 176.320 175.957 0.363 RESID 256 (G): CA 46.890 46.890 46.731 0.159 RESID 256 (G): H 8.030 8.030 8.523 -0.493 RESID 257 (K): N 119.510 119.510 120.938 -1.428 RESID 257 (K): HA 4.000 4.000 4.252 -0.252 RESID 257 (K): C 178.660 178.660 179.027 -0.367 RESID 257 (K): CA 56.490 56.490 57.440 -0.950 RESID 257 (K): CB 31.550 31.550 32.545 -0.995 RESID 257 (K): H 7.120 7.120 7.907 -0.787 RESID 258 (L): N 120.570 120.570 119.616 0.954 RESID 258 (L): HA 3.930 3.930 4.030 -0.100 RESID 258 (L): C 177.230 177.230 178.178 -0.948 RESID 258 (L): CA 57.520 57.520 57.488 0.032 RESID 258 (L): CB 42.970 42.970 41.795 1.175 RESID 258 (L): H 8.060 8.060 8.518 -0.458 RESID 259 (E): N 114.590 114.590 115.073 -0.483 RESID 259 (E): HA 4.280 4.280 4.259 0.021 RESID 259 (E): C 176.230 176.230 176.447 -0.217 RESID 259 (E): CA 55.340 55.340 55.988 -0.648 RESID 259 (E): CB 29.330 29.330 29.540 -0.210 RESID 259 (E): H 7.330 7.330 7.993 -0.663 RESID 260 (S): N 115.240 115.240 116.210 -0.970 RESID 260 (S): HA 4.490 4.490 4.551 -0.061 RESID 260 (S): C 173.770 173.770 174.196 -0.426 RESID 260 (S): CA 58.350 58.350 57.135 1.216 RESID 260 (S): CB 65.090 65.090 64.524 0.566 RESID 260 (S): H 7.130 7.130 7.617 -0.487 RESID 261 (S): C 174.600 174.600 174.984 -0.384 RESID 261 (S): CA 59.980 59.980 58.700 1.280 RESID 261 (S): CB 63.750 63.750 62.677 1.073 RESID 262 (E): N 121.800 121.800 122.598 -0.798 RESID 262 (E): HA 4.470 4.470 4.232 0.238 RESID 262 (E): C 174.650 174.650 176.038 -1.388 RESID 262 (E): CA 55.620 55.620 56.541 -0.921 RESID 262 (E): CB 30.210 30.210 30.374 -0.164 RESID 262 (E): H 7.840 7.840 7.937 -0.097 RESID 263 (V): N 124.080 124.080 123.983 0.097 RESID 263 (V): HA 4.250 4.250 4.426 -0.176 RESID 263 (V): C 174.460 174.460 174.581 -0.121 RESID 263 (V): CA 59.820 59.820 58.532 1.288 RESID 263 (V): CB 33.620 33.620 33.006 0.614 RESID 263 (V): H 8.020 8.020 8.418 -0.398 RESID 264 (P): HA 4.520 4.520 4.645 -0.125 RESID 266 (N): C 176.490 176.490 177.392 -0.902 RESID 266 (N): CA 54.780 54.780 55.861 -1.081 RESID 266 (N): CB 38.060 38.060 38.138 -0.077 RESID 267 (L): N 120.680 120.680 120.596 0.084 RESID 267 (L): HA 4.010 4.010 3.738 0.272 RESID 267 (L): C 178.050 178.050 177.945 0.105 RESID 267 (L): CA 58.830 58.830 58.200 0.630 RESID 267 (L): CB 42.340 42.340 41.490 0.850 RESID 267 (L): H 7.660 7.660 8.306 -0.646 RESID 268 (K): N 116.740 116.740 119.094 -2.354 RESID 268 (K): HA 3.730 3.730 3.830 -0.100 RESID 268 (K): C 178.520 178.520 178.309 0.211 RESID 268 (K): CA 61.800 61.800 59.666 2.134 RESID 268 (K): CB 32.110 32.110 32.006 0.104 RESID 268 (K): H 8.280 8.280 8.009 0.271 RESID 269 (A): N 121.270 121.270 121.960 -0.690 RESID 269 (A): HA 4.240 4.240 4.034 0.206 RESID 269 (A): C 180.890 180.890 179.956 0.934 RESID 269 (A): CA 55.180 55.180 55.090 0.090 RESID 269 (A): CB 18.470 18.470 18.053 0.417 RESID 269 (A): H 7.710 7.710 7.759 -0.049 RESID 270 (L): N 119.980 119.980 118.518 1.462 RESID 270 (L): HA 4.090 4.090 3.790 0.300 RESID 270 (L): C 179.330 179.330 179.450 -0.120 RESID 270 (L): CA 58.070 58.070 57.831 0.239 RESID 270 (L): CB 42.420 42.420 41.249 1.171 RESID 270 (L): H 7.750 7.750 7.911 -0.161 RESID 271 (V): N 118.450 118.450 119.605 -1.155 RESID 271 (V): HA 3.830 3.830 3.775 0.055 RESID 271 (V): C 177.110 177.110 177.858 -0.748 RESID 271 (V): CA 67.710 67.710 67.118 0.592 RESID 271 (V): CB 31.710 31.710 31.438 0.272 RESID 271 (V): H 8.560 8.560 8.514 0.046 RESID 272 (A): N 122.560 122.560 121.826 0.734 RESID 272 (A): HA 3.880 3.880 3.998 -0.118 RESID 272 (A): C 178.700 178.700 179.611 -0.911 RESID 272 (A): CA 56.130 56.130 55.585 0.545 RESID 272 (A): CB 18.390 18.390 18.053 0.337 RESID 272 (A): H 8.120 8.120 8.542 -0.422 RESID 273 (E): N 117.290 117.290 119.208 -1.918 RESID 273 (E): HA 3.990 3.990 4.085 -0.095 RESID 273 (E): C 178.630 178.630 179.014 -0.384 RESID 273 (E): CA 60.140 60.140 59.015 1.125 RESID 273 (E): CB 29.970 29.970 29.654 0.316 RESID 273 (E): H 7.670 7.670 8.153 -0.483 RESID 274 (L): N 120.450 120.450 122.499 -2.049 RESID 274 (L): HA 4.000 4.000 4.097 -0.097 RESID 274 (L): C 178.400 178.400 178.373 0.027 RESID 274 (L): CA 58.910 58.910 58.190 0.720 RESID 274 (L): CB 43.530 43.530 41.859 1.671 RESID 274 (L): H 8.420 8.420 8.405 0.015 RESID 275 (I): N 117.580 117.580 120.051 -2.471 RESID 275 (I): HA 3.530 3.530 3.461 0.069 RESID 275 (I): C 178.850 178.850 178.101 0.749 RESID 275 (I): CA 66.080 66.080 66.121 -0.040 RESID 275 (I): CB 38.770 38.770 37.541 1.229 RESID 275 (I): H 8.700 8.700 8.640 0.060 RESID 276 (E): N 119.100 119.100 119.187 -0.087 RESID 276 (E): HA 4.000 4.000 3.990 0.010 RESID 276 (E): C 178.540 178.540 179.170 -0.630 RESID 276 (E): CA 60.450 60.450 59.530 0.920 RESID 276 (E): CB 30.520 30.520 29.644 0.876 RESID 276 (E): H 7.950 7.950 8.169 -0.219 RESID 277 (L): N 120.590 120.590 120.543 0.047 RESID 277 (L): HA 4.220 4.220 4.147 0.073 RESID 277 (L): C 179.520 179.520 178.934 0.586 RESID 277 (L): CA 58.350 58.350 57.906 0.444 RESID 277 (L): CB 43.290 43.290 41.644 1.647 RESID 277 (L): H 8.550 8.550 8.462 0.088 RESID 278 (R): N 116.470 116.470 119.477 -3.007 RESID 278 (R): HA 3.740 3.740 3.948 -0.208 RESID 278 (R): C 179.190 179.190 178.543 0.647 RESID 278 (R): CA 61.680 61.680 59.572 2.108 RESID 278 (R): CB 31.400 31.400 30.182 1.218 RESID 278 (R): H 8.590 8.590 8.564 0.026 RESID 279 (A): N 120.470 120.470 123.082 -2.612 RESID 279 (A): HA 3.910 3.910 3.885 0.025 RESID 279 (A): C 181.350 181.350 179.558 1.792 RESID 279 (A): CA 55.700 55.700 55.256 0.444 RESID 279 (A): CB 17.280 17.280 18.310 -1.030 RESID 279 (A): H 8.050 8.050 8.220 -0.170 RESID 280 (Q): N 120.070 120.070 118.270 1.800 RESID 280 (Q): HA 4.020 4.020 3.899 0.121 RESID 280 (Q): C 179.490 179.490 178.764 0.726 RESID 280 (Q): CA 59.300 59.300 58.909 0.391 RESID 280 (Q): CB 29.180 29.180 28.667 0.513 RESID 280 (Q): H 8.300 8.300 8.088 0.212 RESID 281 (M): N 119.810 119.810 118.048 1.762 RESID 281 (M): HA 3.730 3.730 4.193 -0.463 RESID 281 (M): C 177.490 177.490 178.783 -1.293 RESID 281 (M): CA 60.690 60.690 57.466 3.224 RESID 281 (M): CB 33.930 33.930 32.020 1.910 RESID 281 (M): H 8.420 8.420 8.513 -0.093 RESID 282 (M): N 114.000 114.000 118.916 -4.916 RESID 282 (M): HA 3.880 3.880 4.220 -0.340 RESID 282 (M): C 177.650 177.650 178.064 -0.414 RESID 282 (M): CA 58.670 58.670 57.882 0.788 RESID 282 (M): CB 33.300 33.300 31.986 1.314 RESID 282 (M): H 7.890 7.890 8.358 -0.468 RESID 283 (A): N 119.970 119.970 122.279 -2.309 RESID 283 (A): HA 4.140 4.140 4.049 0.091 RESID 283 (A): C 180.580 180.580 179.143 1.437 RESID 283 (A): CA 54.110 54.110 54.685 -0.576 RESID 283 (A): CB 17.680 17.680 18.144 -0.464 RESID 283 (A): H 7.580 7.580 8.226 -0.646 RESID 284 (L): N 120.920 120.920 117.874 3.046 RESID 284 (L): HA 3.960 3.960 3.889 0.071 RESID 284 (L): C 177.910 177.910 179.071 -1.161 RESID 284 (L): CA 57.920 57.920 56.889 1.031 RESID 284 (L): CB 42.500 42.500 42.098 0.402 RESID 284 (L): H 7.460 7.460 8.028 -0.568 RESID 285 (L): N 116.470 116.470 120.877 -4.407 RESID 285 (L): HA 3.680 3.680 3.840 -0.160 RESID 285 (L): C 178.310 178.310 176.494 1.816 RESID 285 (L): CA 57.440 57.440 57.198 0.242 RESID 285 (L): CB 43.050 43.050 42.099 0.951 RESID 285 (L): H 6.980 6.980 8.110 -1.130 RESID 286 (Y): N 111.080 111.080 112.856 -1.776 RESID 286 (Y): HA 4.900 4.900 4.583 0.317 RESID 286 (Y): C 176.090 176.090 176.100 -0.010 RESID 286 (Y): CA 56.050 56.050 56.334 -0.284 RESID 286 (Y): CB 40.910 40.910 38.387 2.523 RESID 286 (Y): H 7.660 7.660 7.823 -0.163 RESID 287 (G): N 108.260 108.260 109.627 -1.367 RESID 287 (G): CA 44.320 44.320 43.584 0.736 RESID 287 (G): H 7.750 7.750 7.388 0.362 RESID 289 (I): HA 3.490 3.490 4.201 -0.711 RESID 289 (I): CA 63.580 63.580 60.966 2.614 RESID 289 (I): CB 38.280 38.280 35.511 2.769 RESID 290 (G): CA 45.740 45.740 45.624 0.116 N HA C CA CB H RESID 71 (T): -5.962 0.002 0.098 -0.187 0.354 -0.596 RESID 72 (L): -1.545 ----- 0.088 -0.108 0.280 0.376 RESID 73 (D): -1.204 -0.061 1.048 0.493 0.329 -0.395 RESID 74 (V): 2.269 -0.025 0.921 0.658 0.435 -0.097 RESID 75 (L): 0.441 0.100 0.053 -0.101 1.758 -0.367 RESID 76 (R): -2.386 0.068 -0.335 0.875 0.268 -0.204 RESID 77 (G): -2.205 ----- 0.009 0.403 ----- -0.727 RESID 78 (E): -2.884 0.260 -0.161 -0.494 1.864 -0.093 RESID 79 (L): -4.089 0.573 0.936 -1.331 3.312 -0.413 RESID 80 (R): 0.119 -0.110 -0.168 2.059 1.282 -0.319 RESID 81 (G): 1.288 ----- -3.191 0.774 ----- 0.327 RESID 82 (Q): ----- ----- 0.520 0.011 0.778 ----- RESID 83 (R): -0.782 -0.090 -0.971 0.259 -0.006 -1.372 RESID 84 (E): -1.374 -0.378 0.207 2.148 -0.423 -0.251 RESID 85 (A): -0.554 -0.073 0.315 0.602 -0.451 0.324 RESID 86 (F): -1.171 0.064 0.278 0.345 0.353 -0.702 RESID 87 (L): -2.800 0.084 0.456 -0.327 0.468 -0.761 RESID 88 (S): -1.194 -0.049 -1.369 1.464 ----- -0.146 RESID 89 (E): -1.406 -0.071 0.004 0.431 0.378 -0.468 RESID 90 (I): 0.301 -0.264 -1.429 1.196 -0.187 -0.745 RESID 91 (I): -3.094 -0.487 -0.255 2.908 0.388 -0.523 RESID 92 (K): -1.463 -0.198 -0.277 1.574 0.091 -0.648 RESID 93 (S): -1.964 0.157 -0.017 -1.816 1.781 -0.115 RESID 94 (D): -2.786 0.099 1.262 0.284 0.044 -0.243 RESID 95 (G): 1.293 ----- -0.528 -0.346 ----- 0.725 RESID 97 (F): ----- 0.322 -1.039 0.419 -0.810 ----- RESID 98 (T): -4.304 0.322 1.516 -0.821 0.842 0.462 RESID 99 (I): -6.719 0.101 -0.650 -4.017 -0.836 1.232 RESID 100 (L): 0.765 0.080 2.262 -0.281 -1.248 -0.534 RESID 101 (Q): 2.503 -0.155 ----- 0.591 3.259 -0.591 RESID 102 (L): ----- ----- -0.499 0.844 -0.159 ----- RESID 103 (V): 0.380 -0.205 -0.409 -0.122 1.507 0.362 RESID 104 (G): 0.774 ----- -1.192 0.801 ----- -0.255 RESID 105 (Y): -1.950 -0.523 -0.825 3.909 -0.141 -0.124 RESID 106 (L): -0.590 0.058 -0.160 0.226 0.953 -0.698 RESID 107 (R): -2.188 -0.210 1.003 1.057 1.678 0.429 RESID 108 (V): 1.476 -0.176 0.786 0.632 -1.443 0.197 RESID 109 (V): -7.115 0.857 -2.052 -3.455 -1.275 -0.228 RESID 110 (D): 4.072 0.462 -0.662 2.335 4.262 -0.769 RESID 111 (T): -11.509 0.982 -1.301 -4.249 0.901 -1.363 RESID 112 (D): -2.848 -0.541 0.774 0.145 -1.089 0.453 RESID 113 (L): 2.468 -0.155 4.057 -0.930 -1.036 1.758 RESID 114 (L): 0.261 -0.109 0.640 -0.022 -0.158 0.908 RESID 115 (L): 0.109 -0.170 -2.732 0.268 3.174 0.146 RESID 116 (K): -0.376 -0.293 0.202 0.499 -0.439 -0.230 RESID 117 (V): 4.319 -0.508 0.015 1.514 -0.271 0.030 RESID 118 (D): 5.062 -0.322 0.358 0.382 1.421 0.372 RESID 119 (S): 4.122 -0.112 0.852 -0.527 0.422 -0.316 RESID 120 (T): 3.233 0.060 0.759 0.054 0.059 -0.014 RESID 121 (K): -0.582 0.023 0.298 -0.228 2.136 0.338 RESID 122 (V): -0.459 -0.426 2.447 2.559 0.776 -0.278 RESID 123 (D): 2.838 0.095 -0.354 -0.002 1.114 0.032 RESID 124 (E): 0.164 -0.147 1.059 1.144 0.481 0.385 RESID 125 (A): -2.224 -0.291 -0.887 0.437 1.648 0.047 RESID 126 (G): 0.615 ----- -0.172 0.502 ----- -0.540 RESID 127 (K): -1.152 -0.166 1.522 1.034 0.599 0.077 RESID 128 (K): -1.268 0.009 1.067 -0.790 -0.199 -0.748 RESID 129 (V): -0.060 -0.038 -0.450 -0.063 0.253 -0.061 RESID 130 (K): 0.091 -0.199 -0.081 0.295 1.467 0.544 RESID 131 (A): -2.535 0.185 1.202 0.039 0.326 -0.195 RESID 132 (Y): 0.045 0.284 -1.343 -0.169 0.072 -0.286 RESID 133 (L): -1.465 0.278 -0.694 -0.300 -1.262 -0.207 RESID 134 (E): 1.004 -0.180 1.845 1.304 0.392 -0.397 RESID 135 (K): 1.009 -0.092 0.696 0.690 -0.331 0.131 RESID 136 (I): -1.645 0.199 -1.314 0.436 -1.061 -0.289 RESID 137 (G): -1.762 ----- 0.611 0.975 ----- -0.558 RESID 138 (I): 2.810 -0.214 -0.524 0.095 -0.815 0.362 RESID 139 (R): -1.189 0.086 0.634 -0.068 0.892 -0.077 RESID 140 (G): -5.668 ----- -0.363 1.076 ----- -0.619 RESID 141 (D): ----- 0.016 -1.679 0.612 -0.434 ----- RESID 142 (S): -3.018 0.043 0.565 -0.747 1.983 0.020 RESID 143 (V): 2.294 -0.125 -1.120 1.001 -0.157 0.556 RESID 144 (E): 0.216 -0.547 -1.689 3.951 0.196 0.724 RESID 145 (A): -4.004 -0.030 0.802 0.446 0.914 -0.359 RESID 146 (A): -1.795 0.127 -0.100 0.368 0.331 0.098 RESID 147 (L): -0.794 -0.065 0.011 -0.050 1.155 0.104 RESID 148 (D): 2.132 0.247 0.198 0.168 0.344 0.363 RESID 149 (N): -0.601 0.013 0.028 0.031 0.118 0.046 RESID 150 (L): -0.907 0.152 -1.438 0.845 0.074 -0.298 RESID 151 (M): -2.606 0.421 0.865 -0.558 -0.418 0.357 RESID 152 (I): 0.605 -0.007 0.265 1.476 2.199 -0.104 RESID 153 (K): -1.075 -0.132 -0.151 1.231 1.595 -0.809 RESID 154 (V): -0.239 -0.020 0.265 0.714 0.951 0.680 RESID 155 (Y): -0.486 0.064 0.249 2.000 1.076 0.098 RESID 156 (E): -0.488 0.107 0.347 -0.295 0.684 -0.549 RESID 157 (I): 0.623 0.140 -0.707 0.249 1.086 -0.197 RESID 158 (T): -1.153 0.060 -0.677 -1.310 0.562 -0.379 RESID 159 (K): 2.437 0.010 -0.055 -0.346 -0.220 -0.199 RESID 160 (G): 0.595 ----- 1.589 0.783 ----- -0.591 RESID 161 (T): -3.042 -0.279 1.914 -0.846 -0.279 -0.025 RESID 162 (V): -1.863 -0.141 1.848 0.636 -0.961 -0.129 RESID 163 (E): -2.867 -0.183 0.903 1.857 1.442 -0.257 RESID 164 (S): -5.868 0.050 0.760 -1.251 0.571 0.232 RESID 165 (S): ----- ----- 1.881 0.547 0.297 ----- RESID 166 (A): -0.603 -0.153 1.812 0.826 -1.951 -0.715 RESID 167 (Q): -0.980 0.246 2.196 0.438 2.026 -0.289 RESID 168 (G): -2.258 ----- 1.085 1.398 ----- 0.084 RESID 169 (T): -3.618 -0.182 1.145 0.997 0.225 -0.288 RESID 170 (D): 1.484 -0.191 0.981 1.868 -1.423 -0.268 RESID 171 (S): 2.664 -0.120 -0.517 2.152 -0.425 0.294 RESID 172 (E): 1.219 0.098 0.663 -0.681 -0.080 -0.160 RESID 173 (E): 1.057 -0.064 -0.152 1.153 0.552 -0.131 RESID 174 (L): 1.869 0.128 -0.645 0.631 0.181 0.374 RESID 175 (K): -0.980 -0.106 -0.512 0.806 0.205 -0.154 RESID 176 (T): -3.509 -0.121 0.157 0.370 0.877 -0.556 RESID 177 (L): 1.560 -0.212 -0.233 0.044 1.405 -0.432 RESID 178 (L): -1.695 0.004 0.042 0.554 0.954 0.760 RESID 179 (L): -1.410 0.081 0.375 0.083 1.406 -0.690 RESID 180 (K): 2.070 0.040 -0.700 -0.110 -0.268 -0.695 RESID 181 (F): -2.010 0.457 0.333 -3.656 -0.299 0.393 RESID 182 (S): -1.005 -0.280 -0.028 0.243 0.716 -0.006 RESID 183 (E): -0.709 0.067 1.582 0.137 0.277 -0.386 RESID 184 (D): 0.702 0.131 1.317 -0.008 0.001 0.421 RESID 185 (L): 0.375 0.141 0.493 0.482 0.570 0.205 RESID 186 (K): 0.258 0.315 0.503 -0.018 0.191 0.020 RESID 187 (A): -1.549 0.119 0.459 -0.181 0.445 -0.215 RESID 188 (E): 0.048 0.208 -0.393 -0.339 0.983 -0.415 RESID 189 (Q): -3.400 0.193 1.028 0.787 0.779 0.012 RESID 190 (E): -0.915 0.168 -1.092 0.245 0.602 -0.031 RESID 191 (L): -3.210 -0.001 0.101 -0.440 1.244 -0.677 RESID 192 (H): -3.961 0.497 -1.269 -3.540 0.751 -1.239 RESID 193 (S): 0.367 0.055 ----- -1.599 1.171 -0.498 RESID 194 (E): ----- ----- -1.381 -1.142 0.296 ----- RESID 195 (A): -0.737 0.181 -0.852 -1.389 0.916 -0.269 RESID 196 (K): 0.720 0.216 0.864 2.277 -0.483 0.288 RESID 197 (G): 0.852 ----- 0.615 1.302 ----- 0.729 RESID 198 (G): -2.280 ----- -0.770 -0.148 ----- -0.803 RESID 199 (E): 0.071 -0.050 0.175 0.733 1.563 0.008 RESID 200 (A): -1.311 0.098 0.959 0.102 0.205 0.343 RESID 201 (L): 0.058 0.131 0.697 -0.118 0.347 -0.667 RESID 202 (L): 1.372 0.011 0.748 0.520 0.489 -0.158 RESID 203 (S): -2.664 0.075 0.406 -0.489 0.349 -0.096 RESID 204 (S): -1.234 -0.096 1.120 0.171 0.606 -0.405 RESID 205 (M): -0.266 0.139 -0.110 0.521 0.860 -0.495 RESID 206 (K): 2.409 -0.215 -0.221 0.250 -0.241 0.322 RESID 207 (T): -0.497 0.114 -0.402 0.230 0.538 -0.206 RESID 208 (Q): 1.088 -0.009 0.342 0.021 0.034 -0.871 RESID 209 (H): 2.460 -0.502 -0.828 1.795 -1.247 0.634 RESID 210 (D): -0.209 0.013 1.429 -0.169 -0.205 0.096 RESID 211 (E): -1.514 -0.014 0.155 -0.288 -0.219 -0.304 RESID 212 (L): 2.253 0.043 -0.246 0.421 0.281 -0.021 RESID 213 (L): -0.829 0.365 0.571 0.434 0.145 0.180 RESID 214 (K): -2.563 -0.034 0.937 0.442 0.015 -0.889 RESID 215 (K): 1.214 -0.027 1.118 1.223 0.836 -0.274 RESID 216 (F): -0.337 -0.257 0.586 0.614 1.162 -0.501 RESID 217 (A): -2.458 -0.322 -0.871 0.340 -1.061 -0.233 RESID 218 (A): -1.942 0.062 -0.067 -0.864 0.380 -0.481 RESID 219 (L): -0.808 -0.156 1.021 1.235 -0.995 -0.569 RESID 220 (T): -3.266 0.027 -0.225 -0.121 1.699 -0.096 RESID 221 (P): ----- 0.147 0.086 0.904 1.397 ----- RESID 222 (T): 4.685 -0.470 0.548 1.652 1.975 0.118 RESID 223 (F): -5.360 0.444 -2.173 -2.106 0.478 0.844 RESID 224 (L): 4.967 0.360 -1.260 -0.208 3.108 -0.306 RESID 225 (T): 0.343 0.353 1.508 -1.574 3.580 1.014 RESID 226 (S): -6.575 ----- 1.932 -1.193 2.366 0.016 RESID 227 (E): -1.053 0.086 -0.100 0.347 -0.082 -0.615 RESID 228 (D): -1.573 0.078 -0.016 0.944 2.206 -0.816 RESID 229 (I): -5.713 0.164 -2.931 -0.590 -0.381 -0.289 RESID 230 (S): -2.197 0.124 1.161 -0.187 4.422 -0.901 RESID 231 (G): ----- ----- 0.076 0.572 ----- ----- RESID 232 (Y): -0.561 -0.121 -1.245 0.378 -0.278 -0.208 RESID 233 (L): -2.670 0.051 -0.847 1.101 -0.692 0.099 RESID 234 (T): 1.061 0.139 -1.406 -0.912 1.024 0.322 RESID 235 (V): -4.622 -0.006 -1.695 0.565 4.114 -0.562 RESID 236 (P): ----- -0.543 -1.724 1.104 -1.156 ----- RESID 237 (E): -4.469 0.263 -1.365 -0.371 1.340 -0.386 RESID 238 (Y): -1.704 -0.316 0.996 2.874 -0.527 0.011 RESID 239 (G): -0.955 ----- 0.591 0.848 ----- 0.008 RESID 240 (A): -1.092 -0.619 -2.374 1.058 0.596 -0.889 RESID 241 (P): ----- 1.066 1.004 -0.434 1.680 ----- RESID 242 (M): -10.464 -0.308 -1.638 0.828 2.373 -0.633 RESID 243 (N): -3.937 0.506 -0.965 0.320 0.268 -0.174 RESID 244 (A): 1.389 ----- 2.869 0.291 0.301 3.727 RESID 245 (A): 5.391 -0.117 1.406 0.600 -0.492 2.262 RESID 246 (K): 0.854 -0.123 2.082 1.112 -0.666 0.442 RESID 247 (W): -0.053 0.278 -2.007 -0.205 0.273 0.100 RESID 248 (A): -0.869 0.576 3.210 -0.829 0.591 -0.606 RESID 249 (K): -2.766 -0.146 0.404 -0.636 -0.165 -0.893 RESID 250 (V): 5.719 -0.343 0.191 0.274 -0.830 -1.313 RESID 251 (E): 0.666 -1.092 0.001 1.611 -0.560 -1.124 RESID 252 (G): -5.450 ----- 0.485 0.203 ----- -0.360 RESID 253 (M): 1.378 0.025 0.585 -0.254 1.423 -0.113 RESID 254 (I): 0.562 -0.195 -1.134 1.833 1.675 -0.050 RESID 255 (H): -0.092 -0.245 -1.208 0.194 1.800 -0.097 RESID 256 (G): -3.884 ----- 0.363 0.159 ----- -0.493 RESID 257 (K): -1.428 -0.252 -0.367 -0.950 -0.995 -0.787 RESID 258 (L): 0.954 -0.100 -0.948 0.032 1.175 -0.458 RESID 259 (E): -0.483 0.021 -0.217 -0.648 -0.210 -0.663 RESID 260 (S): -0.970 -0.061 -0.426 1.216 0.566 -0.487 RESID 261 (S): ----- ----- -0.384 1.280 1.073 ----- RESID 262 (E): -0.798 0.238 -1.388 -0.921 -0.164 -0.097 RESID 263 (V): 0.097 -0.176 -0.121 1.288 0.614 -0.398 RESID 264 (P): ----- -0.125 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.902 -1.081 -0.077 ----- RESID 267 (L): 0.084 0.272 0.105 0.630 0.850 -0.646 RESID 268 (K): -2.354 -0.100 0.211 2.134 0.104 0.271 RESID 269 (A): -0.690 0.206 0.934 0.090 0.417 -0.049 RESID 270 (L): 1.462 0.300 -0.120 0.239 1.171 -0.161 RESID 271 (V): -1.155 0.055 -0.748 0.592 0.272 0.046 RESID 272 (A): 0.734 -0.118 -0.911 0.545 0.337 -0.422 RESID 273 (E): -1.918 -0.095 -0.384 1.125 0.316 -0.483 RESID 274 (L): -2.049 -0.097 0.027 0.720 1.671 0.015 RESID 275 (I): -2.471 0.069 0.749 -0.040 1.229 0.060 RESID 276 (E): -0.087 0.010 -0.630 0.920 0.876 -0.219 RESID 277 (L): 0.047 0.073 0.586 0.444 1.647 0.088 RESID 278 (R): -3.007 -0.208 0.647 2.108 1.218 0.026 RESID 279 (A): -2.612 0.025 1.792 0.444 -1.030 -0.170 RESID 280 (Q): 1.800 0.121 0.726 0.391 0.513 0.212 RESID 281 (M): 1.762 -0.463 -1.293 3.224 1.910 -0.093 RESID 282 (M): -4.916 -0.340 -0.414 0.788 1.314 -0.468 RESID 283 (A): -2.309 0.091 1.437 -0.576 -0.464 -0.646 RESID 284 (L): 3.046 0.071 -1.161 1.031 0.402 -0.568 RESID 285 (L): -4.407 -0.160 1.816 0.242 0.951 -1.130 RESID 286 (Y): -1.776 0.317 -0.010 -0.284 2.523 -0.163 RESID 287 (G): -1.367 ----- ----- 0.736 ----- 0.362 RESID 289 (I): ----- -0.711 ----- 2.614 2.769 ----- RESID 290 (G): ----- ----- ----- 0.116 ----- ----- DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 203 Average Difference: 0.821 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 222 Average Difference: 0.025 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 212 Average Difference: -0.087 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 217 Average Difference: -0.330 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 199 Average Difference: -0.571 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 203 Average Difference: 0.138 +/- 0.570 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 122.057 4.543 RESID 70 (K): HA 4.360 4.360 4.232 0.128 RESID 70 (K): C 176.000 176.000 174.782 1.218 RESID 70 (K): CA 56.450 56.450 56.912 -0.462 RESID 70 (K): CB 33.850 33.850 32.449 1.401 RESID 70 (K): H 8.530 8.530 8.381 0.149 RESID 71 (T): N 111.030 111.030 115.013 -3.983 RESID 71 (T): HA 4.400 4.400 4.499 -0.099 RESID 71 (T): C 175.650 175.650 175.001 0.649 RESID 71 (T): CA 60.610 60.610 59.852 0.758 RESID 71 (T): CB 71.520 71.520 70.237 1.283 RESID 71 (T): H 7.390 7.390 7.929 -0.539 RESID 72 (L): N 121.560 121.560 121.652 -0.092 RESID 72 (L): C 177.870 177.870 178.502 -0.632 RESID 72 (L): CA 58.480 58.480 58.369 0.111 RESID 72 (L): CB 42.180 42.180 41.734 0.446 RESID 72 (L): H 8.980 8.980 8.624 0.356 RESID 73 (D): N 115.530 115.530 117.527 -1.997 RESID 73 (D): HA 4.330 4.330 4.385 -0.055 RESID 73 (D): C 179.290 179.290 178.322 0.968 RESID 73 (D): CA 57.840 57.840 57.448 0.392 RESID 73 (D): CB 40.830 40.830 40.709 0.121 RESID 73 (D): H 8.270 8.270 8.547 -0.277 RESID 74 (V): N 122.330 122.330 119.845 2.485 RESID 74 (V): HA 3.740 3.740 3.798 -0.058 RESID 74 (V): C 178.970 178.970 177.962 1.008 RESID 74 (V): CA 66.360 66.360 65.672 0.688 RESID 74 (V): CB 31.950 31.950 31.618 0.332 RESID 74 (V): H 7.400 7.400 7.555 -0.155 RESID 75 (L): N 121.360 121.360 121.521 -0.161 RESID 75 (L): HA 4.030 4.030 3.985 0.045 RESID 75 (L): C 179.240 179.240 179.475 -0.235 RESID 75 (L): CA 58.230 58.230 58.289 -0.060 RESID 75 (L): CB 42.890 42.890 41.166 1.724 RESID 75 (L): H 8.300 8.300 8.742 -0.442 RESID 76 (R): N 117.230 117.230 119.617 -2.387 RESID 76 (R): HA 3.920 3.920 4.140 -0.220 RESID 76 (R): C 178.290 178.290 178.958 -0.668 RESID 76 (R): CA 60.770 60.770 59.585 1.185 RESID 76 (R): CB 30.210 30.210 29.974 0.236 RESID 76 (R): H 8.520 8.520 8.876 -0.356 RESID 77 (G): N 104.570 104.570 106.883 -2.313 RESID 77 (G): C 176.180 176.180 176.198 -0.018 RESID 77 (G): CA 47.170 47.170 46.822 0.348 RESID 77 (G): H 7.620 7.620 8.131 -0.511 RESID 78 (E): N 120.270 120.270 123.108 -2.838 RESID 78 (E): HA 4.270 4.270 4.028 0.242 RESID 78 (E): C 179.030 179.030 179.244 -0.214 RESID 78 (E): CA 58.870 58.870 59.326 -0.456 RESID 78 (E): CB 31.400 31.400 29.570 1.830 RESID 78 (E): H 8.100 8.100 8.213 -0.113 RESID 79 (L): N 116.000 116.000 120.278 -4.278 RESID 79 (L): HA 4.510 4.510 3.956 0.554 RESID 79 (L): C 179.630 179.630 179.088 0.542 RESID 79 (L): CA 56.690 56.690 58.075 -1.385 RESID 79 (L): CB 44.800 44.800 41.427 3.373 RESID 79 (L): H 8.230 8.230 8.716 -0.486 RESID 80 (R): N 120.020 120.020 119.287 0.733 RESID 80 (R): HA 3.750 3.750 3.939 -0.189 RESID 80 (R): C 178.490 178.490 178.877 -0.387 RESID 80 (R): CA 62.000 62.000 59.210 2.790 RESID 80 (R): CB 31.240 31.240 29.314 1.926 RESID 80 (R): H 8.210 8.210 8.742 -0.532 RESID 81 (G): N 108.090 108.090 107.047 1.043 RESID 81 (G): C 173.540 173.540 176.380 -2.840 RESID 81 (G): CA 48.000 48.000 47.043 0.957 RESID 81 (G): H 8.890 8.890 8.421 0.469 RESID 82 (Q): C 179.540 179.540 178.485 1.055 RESID 82 (Q): CA 58.710 58.710 58.961 -0.251 RESID 82 (Q): CB 29.100 29.100 28.485 0.615 RESID 83 (R): N 118.220 118.220 119.241 -1.021 RESID 83 (R): HA 3.950 3.950 4.000 -0.050 RESID 83 (R): C 177.710 177.710 179.111 -1.401 RESID 83 (R): CA 59.900 59.900 60.233 -0.333 RESID 83 (R): CB 29.650 29.650 30.351 -0.701 RESID 83 (R): H 7.320 7.320 8.688 -1.368 RESID 84 (E): N 118.810 118.810 119.928 -1.118 RESID 84 (E): HA 3.850 3.850 4.158 -0.308 RESID 84 (E): C 178.750 178.750 179.022 -0.272 RESID 84 (E): CA 61.010 61.010 59.234 1.776 RESID 84 (E): CB 29.410 29.410 29.392 0.018 RESID 84 (E): H 8.450 8.450 8.698 -0.248 RESID 85 (A): N 122.790 122.790 123.856 -1.066 RESID 85 (A): HA 4.190 4.190 4.122 0.068 RESID 85 (A): C 180.360 180.360 179.302 1.058 RESID 85 (A): CA 55.460 55.460 55.195 0.265 RESID 85 (A): CB 18.080 18.080 18.430 -0.350 RESID 85 (A): H 8.420 8.420 8.117 0.303 RESID 86 (F): N 119.400 119.400 119.645 -0.245 RESID 86 (F): HA 4.290 4.290 4.208 0.082 RESID 86 (F): C 177.560 177.560 177.559 0.001 RESID 86 (F): CA 61.640 61.640 61.685 -0.045 RESID 86 (F): CB 39.640 39.640 39.033 0.607 RESID 86 (F): H 7.490 7.490 8.384 -0.894 RESID 87 (L): N 117.470 117.470 119.485 -2.015 RESID 87 (L): HA 4.070 4.070 3.981 0.089 RESID 87 (L): C 178.880 178.880 178.648 0.232 RESID 87 (L): CA 57.960 57.960 58.468 -0.508 RESID 87 (L): CB 42.100 42.100 41.662 0.438 RESID 87 (L): H 8.010 8.010 8.724 -0.714 RESID 88 (S): N 113.770 113.770 115.229 -1.459 RESID 88 (S): HA 4.070 4.070 4.111 -0.041 RESID 88 (S): C 175.680 175.680 176.905 -1.225 RESID 88 (S): CA 63.070 63.070 62.513 0.557 RESID 88 (S): H 8.100 8.100 8.321 -0.221 RESID 89 (E): N 120.570 120.570 120.855 -0.285 RESID 89 (E): HA 3.970 3.970 4.095 -0.125 RESID 89 (E): C 178.940 178.940 178.863 0.077 RESID 89 (E): CA 59.260 59.260 58.590 0.670 RESID 89 (E): CB 29.330 29.330 28.970 0.360 RESID 89 (E): H 7.400 7.400 7.980 -0.580 RESID 90 (I): N 119.350 119.350 119.477 -0.127 RESID 90 (I): HA 3.690 3.690 3.991 -0.301 RESID 90 (I): C 177.230 177.230 178.450 -1.220 RESID 90 (I): CA 63.470 63.470 62.426 1.044 RESID 90 (I): CB 36.390 36.390 36.700 -0.310 RESID 90 (I): H 7.250 7.250 8.224 -0.974 RESID 91 (I): N 116.350 116.350 119.431 -3.081 RESID 91 (I): HA 3.400 3.400 3.874 -0.474 RESID 91 (I): C 176.690 176.690 177.272 -0.582 RESID 91 (I): CA 65.730 65.730 63.049 2.681 RESID 91 (I): CB 38.770 38.770 38.509 0.261 RESID 91 (I): H 7.860 7.860 8.334 -0.474 RESID 92 (K): N 116.000 116.000 118.666 -2.666 RESID 92 (K): HA 4.140 4.140 4.212 -0.072 RESID 92 (K): C 176.270 176.270 177.013 -0.743 RESID 92 (K): CA 57.480 57.480 57.343 0.137 RESID 92 (K): CB 33.300 33.300 32.770 0.530 RESID 92 (K): H 7.170 7.170 7.872 -0.702 RESID 93 (S): N 114.650 114.650 115.358 -0.708 RESID 93 (S): HA 4.550 4.550 4.378 0.172 RESID 93 (S): C 173.370 173.370 173.346 0.024 RESID 93 (S): CA 57.240 57.240 59.297 -2.057 RESID 93 (S): CB 65.650 65.650 63.833 1.817 RESID 93 (S): H 7.730 7.730 7.918 -0.188 RESID 94 (D): N 121.230 121.230 124.048 -2.818 RESID 94 (D): HA 4.930 4.930 4.812 0.118 RESID 94 (D): C 176.560 176.560 175.084 1.476 RESID 94 (D): CA 54.510 54.510 53.413 1.097 RESID 94 (D): CB 42.650 42.650 41.901 0.749 RESID 94 (D): H 8.280 8.280 8.564 -0.284 RESID 95 (G): N 109.310 109.310 108.788 0.522 RESID 95 (G): C 171.080 171.080 171.430 -0.350 RESID 95 (G): CA 42.770 42.770 43.401 -0.631 RESID 95 (G): H 8.160 8.160 7.674 0.486 RESID 97 (F): HA 5.140 5.140 4.584 0.556 RESID 97 (F): C 175.230 175.230 174.942 0.288 RESID 97 (F): CA 56.490 56.490 56.498 -0.008 RESID 97 (F): CB 41.620 41.620 41.874 -0.254 RESID 98 (T): N 112.600 112.600 115.291 -2.691 RESID 98 (T): HA 4.570 4.570 4.213 0.357 RESID 98 (T): C 176.690 176.690 174.847 1.843 RESID 98 (T): CA 60.290 60.290 61.014 -0.724 RESID 98 (T): CB 71.600 71.600 70.475 1.125 RESID 98 (T): H 8.990 8.990 8.320 0.670 RESID 99 (I): N 119.240 119.240 125.295 -6.055 RESID 99 (I): HA 3.820 3.820 3.459 0.361 RESID 99 (I): C 176.090 176.090 176.457 -0.367 RESID 99 (I): CA 60.140 60.140 63.557 -3.417 RESID 99 (I): CB 36.950 36.950 37.744 -0.794 RESID 99 (I): H 9.230 9.230 7.996 1.234 RESID 100 (L): N 119.660 119.660 117.994 1.666 RESID 100 (L): HA 4.030 4.030 4.003 0.027 RESID 100 (L): C 181.050 181.050 179.328 1.722 RESID 100 (L): CA 57.560 57.560 58.131 -0.571 RESID 100 (L): CB 40.120 40.120 41.314 -1.194 RESID 100 (L): H 7.310 7.310 7.919 -0.609 RESID 101 (Q): N 121.450 121.450 117.127 4.323 RESID 101 (Q): HA 4.250 4.250 4.406 -0.156 RESID 101 (Q): CA 59.700 59.700 58.660 1.040 RESID 101 (Q): CB 31.790 31.790 27.903 3.887 RESID 101 (Q): H 7.790 7.790 7.485 0.305 RESID 102 (L): C 178.590 178.590 178.660 -0.070 RESID 102 (L): CA 58.630 58.630 58.090 0.540 RESID 102 (L): CB 41.310 41.310 41.609 -0.299 RESID 103 (V): N 118.520 118.520 117.843 0.677 RESID 103 (V): HA 3.420 3.420 3.653 -0.233 RESID 103 (V): C 177.930 177.930 178.101 -0.171 RESID 103 (V): CA 66.040 66.040 66.316 -0.276 RESID 103 (V): CB 31.630 31.630 30.413 1.217 RESID 103 (V): H 8.670 8.670 8.252 0.418 RESID 104 (G): N 109.430 109.430 108.761 0.669 RESID 104 (G): C 174.600 174.600 175.644 -1.044 RESID 104 (G): CA 48.040 48.040 47.328 0.712 RESID 104 (G): H 7.880 7.880 8.076 -0.196 RESID 105 (Y): N 122.270 122.270 124.096 -1.826 RESID 105 (Y): HA 3.880 3.880 4.409 -0.529 RESID 105 (Y): C 176.310 176.310 176.997 -0.687 RESID 105 (Y): CA 64.100 64.100 60.205 3.896 RESID 105 (Y): CB 38.370 38.370 38.741 -0.371 RESID 105 (Y): H 8.170 8.170 8.118 0.052 RESID 106 (L): N 120.100 120.100 121.695 -1.595 RESID 106 (L): HA 3.740 3.740 3.834 -0.094 RESID 106 (L): C 178.280 178.280 178.559 -0.279 RESID 106 (L): CA 58.630 58.630 58.135 0.495 RESID 106 (L): CB 42.730 42.730 41.582 1.148 RESID 106 (L): H 7.610 7.610 8.183 -0.573 RESID 107 (R): N 116.670 116.670 118.952 -2.282 RESID 107 (R): HA 3.680 3.680 4.339 -0.659 RESID 107 (R): C 179.480 179.480 178.601 0.879 RESID 107 (R): CA 59.580 59.580 58.542 1.038 RESID 107 (R): CB 31.240 31.240 29.136 2.104 RESID 107 (R): H 8.240 8.240 7.919 0.321 RESID 108 (V): N 121.970 121.970 118.266 3.704 RESID 108 (V): HA 3.400 3.400 3.676 -0.276 RESID 108 (V): C 178.440 178.440 177.967 0.473 RESID 108 (V): CA 67.950 67.950 66.589 1.361 RESID 108 (V): CB 30.440 30.440 31.077 -0.637 RESID 108 (V): H 8.200 8.200 7.984 0.216 RESID 109 (V): N 108.940 108.940 114.729 -5.789 RESID 109 (V): HA 4.240 4.240 3.704 0.536 RESID 109 (V): C 175.070 175.070 176.943 -1.873 RESID 109 (V): CA 62.590 62.590 64.754 -2.164 RESID 109 (V): CB 29.650 29.650 30.505 -0.855 RESID 109 (V): H 7.760 7.760 7.868 -0.108 RESID 110 (D): N 124.670 124.670 121.543 3.127 RESID 110 (D): HA 4.620 4.620 4.323 0.297 RESID 110 (D): C 177.310 177.310 177.668 -0.358 RESID 110 (D): CA 59.980 59.980 57.911 2.069 RESID 110 (D): CB 44.950 44.950 40.255 4.695 RESID 110 (D): H 7.360 7.360 8.223 -0.863 RESID 111 (T): N 102.340 102.340 114.025 -11.685 RESID 111 (T): HA 5.100 5.100 4.022 1.078 RESID 111 (T): C 174.940 174.940 176.470 -1.530 RESID 111 (T): CA 60.650 60.650 65.809 -5.159 RESID 111 (T): CB 69.610 69.610 68.858 0.752 RESID 111 (T): H 6.380 6.380 7.963 -1.583 RESID 112 (D): N 119.750 119.750 122.428 -2.678 RESID 112 (D): HA 3.860 3.860 4.321 -0.461 RESID 112 (D): C 178.850 178.850 178.084 0.766 RESID 112 (D): CA 58.230 58.230 57.529 0.701 RESID 112 (D): CB 39.400 39.400 40.741 -1.341 RESID 112 (D): H 9.050 9.050 7.958 1.092 RESID 113 (L): N 123.910 123.910 120.869 3.041 RESID 113 (L): HA 3.810 3.810 3.938 -0.128 RESID 113 (L): C 182.040 182.040 178.591 3.449 RESID 113 (L): CA 57.320 57.320 57.924 -0.604 RESID 113 (L): CB 40.750 40.750 41.824 -1.074 RESID 113 (L): H 9.710 9.710 7.709 2.001 RESID 114 (L): N 117.640 117.640 119.530 -1.890 RESID 114 (L): HA 4.110 4.110 4.071 0.039 RESID 114 (L): C 179.540 179.540 178.243 1.297 RESID 114 (L): CA 57.560 57.560 57.924 -0.364 RESID 114 (L): CB 41.470 41.470 41.217 0.253 RESID 114 (L): H 8.270 8.270 8.140 0.130 RESID 115 (L): N 116.520 116.520 115.053 1.467 RESID 115 (L): HA 4.140 4.140 4.416 -0.276 RESID 115 (L): C 173.850 173.850 176.159 -2.309 RESID 115 (L): CA 55.420 55.420 54.758 0.662 RESID 115 (L): CB 44.720 44.720 42.909 1.811 RESID 115 (L): H 8.160 8.160 7.978 0.182 RESID 116 (K): N 114.710 114.710 118.164 -3.454 RESID 116 (K): HA 3.810 3.810 4.087 -0.277 RESID 116 (K): C 176.510 176.510 175.801 0.709 RESID 116 (K): CA 57.200 57.200 56.683 0.517 RESID 116 (K): CB 29.020 29.020 29.446 -0.426 RESID 116 (K): H 7.580 7.580 7.762 -0.182 RESID 117 (V): N 119.050 119.050 119.629 -0.579 RESID 117 (V): HA 3.610 3.610 4.041 -0.431 RESID 117 (V): C 175.860 175.860 175.412 0.448 RESID 117 (V): CA 63.510 63.510 61.068 2.442 RESID 117 (V): CB 32.350 32.350 32.357 -0.007 RESID 117 (V): H 7.980 7.980 8.109 -0.129 RESID 118 (D): N 126.900 126.900 122.210 4.690 RESID 118 (D): HA 4.250 4.250 4.482 -0.232 RESID 118 (D): C 177.700 177.700 177.503 0.197 RESID 118 (D): CA 56.050 56.050 55.215 0.835 RESID 118 (D): CB 42.580 42.580 40.919 1.661 RESID 118 (D): H 8.930 8.930 8.471 0.459 RESID 119 (S): N 124.790 124.790 120.245 4.545 RESID 119 (S): HA 4.070 4.070 4.197 -0.127 RESID 119 (S): C 177.220 177.220 176.352 0.868 RESID 119 (S): CA 61.640 61.640 62.259 -0.619 RESID 119 (S): CB 63.510 63.510 63.274 0.236 RESID 119 (S): H 8.560 8.560 8.781 -0.221 RESID 120 (T): N 119.880 119.880 116.484 3.396 RESID 120 (T): HA 4.190 4.190 4.157 0.033 RESID 120 (T): C 177.120 177.120 176.127 0.993 RESID 120 (T): CA 66.280 66.280 66.090 0.190 RESID 120 (T): CB 68.420 68.420 68.304 0.116 RESID 120 (T): H 8.310 8.310 8.263 0.047 RESID 121 (K): N 122.270 122.270 122.408 -0.138 RESID 121 (K): HA 4.120 4.120 4.226 -0.106 RESID 121 (K): C 178.970 178.970 178.914 0.056 RESID 121 (K): CA 59.580 59.580 59.225 0.355 RESID 121 (K): CB 34.250 34.250 31.803 2.447 RESID 121 (K): H 7.700 7.700 7.656 0.044 RESID 122 (V): N 120.070 120.070 116.349 3.721 RESID 122 (V): HA 3.430 3.430 4.117 -0.687 RESID 122 (V): C 179.860 179.860 178.143 1.717 RESID 122 (V): CA 68.580 68.580 65.354 3.226 RESID 122 (V): CB 32.820 32.820 30.803 2.017 RESID 122 (V): H 7.890 7.890 8.115 -0.225 RESID 123 (D): N 122.270 122.270 121.166 1.104 RESID 123 (D): HA 4.470 4.470 4.341 0.129 RESID 123 (D): C 178.630 178.630 178.425 0.205 RESID 123 (D): CA 57.800 57.800 57.919 -0.119 RESID 123 (D): CB 42.020 42.020 41.037 0.983 RESID 123 (D): H 8.270 8.270 8.178 0.092 RESID 124 (E): N 119.600 119.600 119.194 0.406 RESID 124 (E): HA 3.970 3.970 4.049 -0.079 RESID 124 (E): C 179.920 179.920 179.040 0.880 RESID 124 (E): CA 60.060 60.060 59.193 0.868 RESID 124 (E): CB 29.970 29.970 29.513 0.457 RESID 124 (E): H 8.610 8.610 8.243 0.367 RESID 125 (A): N 120.070 120.070 121.549 -1.479 RESID 125 (A): HA 3.830 3.830 4.121 -0.291 RESID 125 (A): C 178.760 178.760 179.701 -0.941 RESID 125 (A): CA 55.380 55.380 54.941 0.439 RESID 125 (A): CB 20.140 20.140 18.462 1.678 RESID 125 (A): H 8.420 8.420 8.606 -0.186 RESID 126 (G): N 106.740 106.740 106.273 0.467 RESID 126 (G): C 175.740 175.740 175.914 -0.174 RESID 126 (G): CA 47.290 47.290 46.770 0.520 RESID 126 (G): H 8.200 8.200 8.668 -0.468 RESID 127 (K): N 120.920 120.920 122.256 -1.336 RESID 127 (K): HA 3.930 3.930 4.047 -0.117 RESID 127 (K): C 180.320 180.320 178.939 1.381 RESID 127 (K): CA 60.210 60.210 59.488 0.722 RESID 127 (K): CB 32.980 32.980 32.504 0.476 RESID 127 (K): H 8.000 8.000 8.016 -0.016 RESID 128 (K): N 118.400 118.400 119.752 -1.352 RESID 128 (K): HA 4.170 4.170 4.146 0.024 RESID 128 (K): C 180.030 180.030 179.171 0.859 RESID 128 (K): CA 58.750 58.750 59.238 -0.488 RESID 128 (K): CB 32.270 32.270 32.051 0.219 RESID 128 (K): H 7.170 7.170 7.897 -0.727 RESID 129 (V): N 121.050 121.050 120.661 0.389 RESID 129 (V): HA 3.280 3.280 3.501 -0.221 RESID 129 (V): C 177.120 177.120 177.727 -0.607 RESID 129 (V): CA 67.350 67.350 66.948 0.402 RESID 129 (V): CB 31.630 31.630 30.948 0.682 RESID 129 (V): H 7.980 7.980 8.078 -0.098 RESID 130 (K): N 120.040 120.040 119.971 0.069 RESID 130 (K): HA 3.700 3.700 3.899 -0.199 RESID 130 (K): C 178.550 178.550 178.865 -0.315 RESID 130 (K): CA 60.330 60.330 60.137 0.193 RESID 130 (K): CB 33.770 33.770 32.327 1.443 RESID 130 (K): H 8.910 8.910 8.646 0.264 RESID 131 (A): N 119.570 119.570 122.172 -2.602 RESID 131 (A): HA 4.220 4.220 4.040 0.180 RESID 131 (A): C 180.520 180.520 179.217 1.303 RESID 131 (A): CA 55.220 55.220 55.154 0.066 RESID 131 (A): CB 18.470 18.470 18.079 0.391 RESID 131 (A): H 7.920 7.920 8.088 -0.168 RESID 132 (Y): N 120.510 120.510 120.417 0.093 RESID 132 (Y): HA 4.460 4.460 4.156 0.304 RESID 132 (Y): C 176.510 176.510 177.655 -1.145 RESID 132 (Y): CA 61.640 61.640 61.823 -0.183 RESID 132 (Y): CB 38.690 38.690 38.692 -0.002 RESID 132 (Y): H 7.930 7.930 8.041 -0.111 RESID 133 (L): N 117.290 117.290 118.630 -1.340 RESID 133 (L): HA 3.840 3.840 3.701 0.139 RESID 133 (L): C 178.610 178.610 179.484 -0.874 RESID 133 (L): CA 57.720 57.720 57.641 0.079 RESID 133 (L): CB 40.430 40.430 40.526 -0.096 RESID 133 (L): H 8.240 8.240 8.376 -0.136 RESID 134 (E): N 119.140 119.140 119.694 -0.554 RESID 134 (E): HA 3.860 3.860 4.101 -0.241 RESID 134 (E): C 180.200 180.200 179.148 1.052 RESID 134 (E): CA 59.940 59.940 59.137 0.803 RESID 134 (E): CB 29.810 29.810 29.439 0.371 RESID 134 (E): H 8.370 8.370 8.625 -0.255 RESID 135 (K): N 121.390 121.390 119.090 2.300 RESID 135 (K): HA 4.000 4.000 4.054 -0.054 RESID 135 (K): C 179.080 179.080 178.722 0.358 RESID 135 (K): CA 59.620 59.620 58.849 0.771 RESID 135 (K): CB 32.270 32.270 32.566 -0.295 RESID 135 (K): H 7.820 7.820 7.808 0.012 RESID 136 (I): N 110.310 110.310 112.110 -1.800 RESID 136 (I): HA 4.300 4.300 3.970 0.330 RESID 136 (I): C 175.520 175.520 175.964 -0.444 RESID 136 (I): CA 62.430 62.430 62.056 0.374 RESID 136 (I): CB 37.980 37.980 38.536 -0.556 RESID 136 (I): H 7.380 7.380 7.533 -0.153 RESID 137 (G): N 106.680 106.680 107.380 -0.700 RESID 137 (G): C 174.160 174.160 173.868 0.292 RESID 137 (G): CA 45.470 45.470 44.429 1.041 RESID 137 (G): H 7.470 7.470 7.958 -0.488 RESID 138 (I): N 124.310 124.310 122.638 1.672 RESID 138 (I): HA 4.200 4.200 4.297 -0.097 RESID 138 (I): C 174.190 174.190 175.095 -0.905 RESID 138 (I): CA 59.380 59.380 59.393 -0.013 RESID 138 (I): CB 37.340 37.340 38.272 -0.932 RESID 138 (I): H 8.530 8.530 8.305 0.225 RESID 139 (R): N 125.490 125.490 127.888 -2.398 RESID 139 (R): HA 4.620 4.620 4.559 0.061 RESID 139 (R): C 175.750 175.750 175.287 0.463 RESID 139 (R): CA 54.660 54.660 55.462 -0.802 RESID 139 (R): CB 33.140 33.140 31.376 1.764 RESID 139 (R): H 8.240 8.240 8.461 -0.221 RESID 140 (G): N 104.750 104.750 109.911 -5.161 RESID 140 (G): C 172.920 172.920 173.022 -0.102 RESID 140 (G): CA 45.430 45.430 44.154 1.276 RESID 140 (G): H 7.900 7.900 8.306 -0.406 RESID 141 (D): HA 4.510 4.510 4.584 -0.074 RESID 141 (D): C 175.060 175.060 176.180 -1.120 RESID 141 (D): CA 56.170 56.170 56.011 0.158 RESID 141 (D): CB 40.830 40.830 41.704 -0.874 RESID 142 (S): N 110.240 110.240 112.406 -2.166 RESID 142 (S): HA 4.740 4.740 4.801 -0.061 RESID 142 (S): C 175.110 175.110 175.260 -0.150 RESID 142 (S): CA 55.700 55.700 57.134 -1.434 RESID 142 (S): CB 67.390 67.390 65.808 1.581 RESID 142 (S): H 7.560 7.560 7.726 -0.166 RESID 143 (V): N 122.950 122.950 121.094 1.856 RESID 143 (V): HA 3.730 3.730 3.821 -0.091 RESID 143 (V): C 176.230 176.230 177.358 -1.128 RESID 143 (V): CA 66.640 66.640 65.665 0.975 RESID 143 (V): CB 31.240 31.240 31.871 -0.631 RESID 143 (V): H 9.470 9.470 8.807 0.663 RESID 144 (E): N 121.390 121.390 121.711 -0.321 RESID 144 (E): HA 3.640 3.640 4.035 -0.395 RESID 144 (E): C 176.880 176.880 178.083 -1.203 RESID 144 (E): CA 63.310 63.310 60.114 3.196 RESID 144 (E): CB 28.070 28.070 27.916 0.154 RESID 144 (E): H 9.640 9.640 8.637 1.003 RESID 145 (A): N 118.770 118.770 122.193 -3.423 RESID 145 (A): HA 4.260 4.260 4.312 -0.052 RESID 145 (A): C 180.350 180.350 179.374 0.976 RESID 145 (A): CA 54.780 54.780 54.170 0.610 RESID 145 (A): CB 19.190 19.190 17.969 1.221 RESID 145 (A): H 7.860 7.860 7.802 0.058 RESID 146 (A): N 120.920 120.920 122.842 -1.922 RESID 146 (A): HA 4.140 4.140 4.015 0.125 RESID 146 (A): C 179.150 179.150 178.934 0.216 RESID 146 (A): CA 55.260 55.260 55.035 0.225 RESID 146 (A): CB 18.790 18.790 18.454 0.336 RESID 146 (A): H 8.110 8.110 8.386 -0.276 RESID 147 (L): N 118.810 118.810 119.626 -0.816 RESID 147 (L): HA 3.880 3.880 3.982 -0.102 RESID 147 (L): C 179.080 179.080 178.319 0.761 RESID 147 (L): CA 58.390 58.390 58.069 0.321 RESID 147 (L): CB 42.260 42.260 40.923 1.337 RESID 147 (L): H 8.360 8.360 8.327 0.033 RESID 148 (D): N 121.620 121.620 119.679 1.941 RESID 148 (D): HA 4.520 4.520 4.243 0.277 RESID 148 (D): C 178.800 178.800 177.956 0.844 RESID 148 (D): CA 58.390 58.390 58.050 0.340 RESID 148 (D): CB 40.750 40.750 40.855 -0.105 RESID 148 (D): H 8.770 8.770 8.287 0.483 RESID 149 (N): N 118.630 118.630 118.448 0.182 RESID 149 (N): HA 4.570 4.570 4.490 0.080 RESID 149 (N): C 177.970 177.970 178.012 -0.042 RESID 149 (N): CA 56.010 56.010 56.074 -0.064 RESID 149 (N): CB 38.610 38.610 38.531 0.079 RESID 149 (N): H 7.960 7.960 8.103 -0.143 RESID 150 (L): N 120.030 120.030 120.669 -0.639 RESID 150 (L): HA 4.060 4.060 3.916 0.144 RESID 150 (L): C 177.790 177.790 179.026 -1.236 RESID 150 (L): CA 58.870 58.870 57.935 0.935 RESID 150 (L): CB 41.860 41.860 41.777 0.083 RESID 150 (L): H 8.230 8.230 8.427 -0.197 RESID 151 (M): N 115.820 115.820 118.714 -2.894 RESID 151 (M): HA 4.390 4.390 3.843 0.547 RESID 151 (M): C 179.760 179.760 178.799 0.961 RESID 151 (M): CA 57.400 57.400 58.010 -0.610 RESID 151 (M): CB 31.080 31.080 31.353 -0.273 RESID 151 (M): H 8.800 8.800 8.324 0.476 RESID 152 (I): N 120.330 120.330 119.231 1.099 RESID 152 (I): HA 3.840 3.840 3.804 0.036 RESID 152 (I): C 178.660 178.660 178.332 0.328 RESID 152 (I): CA 65.800 65.800 64.650 1.151 RESID 152 (I): CB 38.450 38.450 36.135 2.315 RESID 152 (I): H 8.540 8.540 8.869 -0.329 RESID 153 (K): N 118.930 118.930 119.057 -0.127 RESID 153 (K): HA 4.200 4.200 4.109 0.091 RESID 153 (K): C 179.650 179.650 179.626 0.024 RESID 153 (K): CA 59.980 59.980 58.203 1.777 RESID 153 (K): CB 33.540 33.540 32.137 1.403 RESID 153 (K): H 7.510 7.510 7.935 -0.425 RESID 154 (V): N 119.810 119.810 120.531 -0.721 RESID 154 (V): HA 3.630 3.630 3.623 0.007 RESID 154 (V): C 178.350 178.350 178.509 -0.159 RESID 154 (V): CA 67.230 67.230 66.740 0.490 RESID 154 (V): CB 32.740 32.740 31.685 1.055 RESID 154 (V): H 8.740 8.740 8.292 0.448 RESID 155 (Y): N 118.370 118.370 119.171 -0.801 RESID 155 (Y): HA 4.270 4.270 4.148 0.122 RESID 155 (Y): C 178.580 178.580 177.789 0.791 RESID 155 (Y): CA 62.910 62.910 60.618 2.292 RESID 155 (Y): CB 37.980 37.980 37.185 0.795 RESID 155 (Y): H 8.520 8.520 8.627 -0.107 RESID 156 (E): N 119.900 119.900 120.683 -0.783 RESID 156 (E): HA 4.180 4.180 4.200 -0.020 RESID 156 (E): C 179.270 179.270 179.085 0.185 RESID 156 (E): CA 59.380 59.380 59.248 0.132 RESID 156 (E): CB 30.210 30.210 29.556 0.654 RESID 156 (E): H 8.250 8.250 8.516 -0.266 RESID 157 (I): N 119.510 119.510 118.533 0.977 RESID 157 (I): HA 4.080 4.080 3.956 0.124 RESID 157 (I): C 177.890 177.890 178.310 -0.420 RESID 157 (I): CA 63.310 63.310 63.452 -0.142 RESID 157 (I): CB 38.210 38.210 37.230 0.980 RESID 157 (I): H 7.630 7.630 7.784 -0.154 RESID 158 (T): N 114.240 114.240 115.578 -1.338 RESID 158 (T): HA 4.130 4.130 4.125 0.005 RESID 158 (T): C 175.530 175.530 176.165 -0.635 RESID 158 (T): CA 64.460 64.460 65.360 -0.900 RESID 158 (T): CB 69.610 69.610 69.038 0.572 RESID 158 (T): H 7.770 7.770 8.226 -0.456 RESID 159 (K): N 120.280 120.280 118.132 2.148 RESID 159 (K): HA 4.310 4.310 4.271 0.039 RESID 159 (K): C 177.420 177.420 177.691 -0.271 RESID 159 (K): CA 57.400 57.400 57.354 0.046 RESID 159 (K): CB 33.220 33.220 33.359 -0.140 RESID 159 (K): H 7.890 7.890 8.421 -0.531 RESID 160 (G): N 107.910 107.910 108.314 -0.404 RESID 160 (G): C 174.430 174.430 174.190 0.240 RESID 160 (G): CA 45.980 45.980 45.463 0.517 RESID 160 (G): H 7.930 7.930 7.883 0.047 RESID 161 (T): N 113.570 113.570 113.839 -0.269 RESID 161 (T): HA 4.390 4.390 4.568 -0.178 RESID 161 (T): C 174.790 174.790 172.744 2.046 RESID 161 (T): CA 61.960 61.960 61.111 0.849 RESID 161 (T): CB 70.010 70.010 71.108 -1.098 RESID 161 (T): H 7.970 7.970 7.649 0.321 RESID 162 (V): N 121.980 121.980 120.197 1.783 RESID 162 (V): HA 4.120 4.120 4.248 -0.128 RESID 162 (V): C 176.300 176.300 175.290 1.010 RESID 162 (V): CA 62.830 62.830 62.353 0.477 RESID 162 (V): CB 33.060 33.060 32.022 1.038 RESID 162 (V): H 8.130 8.130 8.418 -0.288 RESID 163 (E): N 124.140 124.140 126.266 -2.126 RESID 163 (E): HA 4.310 4.310 4.540 -0.230 RESID 163 (E): C 176.870 176.870 176.534 0.336 RESID 163 (E): CA 57.080 57.080 54.228 2.852 RESID 163 (E): CB 30.440 30.440 31.326 -0.886 RESID 163 (E): H 8.490 8.490 8.750 -0.260 RESID 164 (S): N 116.800 116.800 118.560 -1.760 RESID 164 (S): HA 4.430 4.430 4.585 -0.155 RESID 164 (S): C 174.940 174.940 173.832 1.108 RESID 164 (S): CA 59.070 59.070 58.991 0.079 RESID 164 (S): CB 64.220 64.220 62.624 1.596 RESID 164 (S): H 8.300 8.300 8.540 -0.240 RESID 165 (S): C 174.660 174.660 173.304 1.356 RESID 165 (S): CA 58.870 58.870 58.572 0.298 RESID 165 (S): CB 64.060 64.060 64.946 -0.886 RESID 166 (A): N 125.490 125.490 127.705 -2.215 RESID 166 (A): HA 4.350 4.350 4.469 -0.119 RESID 166 (A): C 177.780 177.780 177.053 0.727 RESID 166 (A): CA 53.000 53.000 51.731 1.269 RESID 166 (A): CB 19.340 19.340 18.355 0.985 RESID 166 (A): H 8.180 8.180 8.483 -0.303 RESID 167 (Q): N 118.690 118.690 124.613 -5.923 RESID 167 (Q): HA 4.340 4.340 4.265 0.075 RESID 167 (Q): C 176.680 176.680 176.801 -0.121 RESID 167 (Q): CA 56.250 56.250 56.590 -0.340 RESID 167 (Q): CB 29.650 29.650 30.255 -0.605 RESID 167 (Q): H 8.170 8.170 8.309 -0.139 RESID 168 (G): N 109.670 109.670 106.075 3.595 RESID 168 (G): C 174.460 174.460 174.212 0.248 RESID 168 (G): CA 45.670 45.670 44.968 0.702 RESID 168 (G): H 8.250 8.250 8.588 -0.338 RESID 169 (T): N 112.660 112.660 113.709 -1.049 RESID 169 (T): HA 4.360 4.360 4.427 -0.067 RESID 169 (T): C 174.720 174.720 172.050 2.670 RESID 169 (T): CA 62.080 62.080 60.772 1.308 RESID 169 (T): CB 69.930 69.930 69.810 0.120 RESID 169 (T): H 8.070 8.070 7.696 0.374 RESID 170 (D): N 123.090 123.090 119.089 4.001 RESID 170 (D): HA 4.700 4.700 4.874 -0.174 RESID 170 (D): C 176.130 176.130 174.991 1.139 RESID 170 (D): CA 54.780 54.780 53.517 1.263 RESID 170 (D): CB 42.260 42.260 42.491 -0.231 RESID 170 (D): H 8.170 8.170 8.316 -0.146 RESID 171 (S): N 117.110 117.110 117.357 -0.247 RESID 171 (S): HA 4.430 4.430 4.453 -0.023 RESID 171 (S): C 174.770 174.770 175.626 -0.856 RESID 171 (S): CA 57.960 57.960 56.449 1.511 RESID 171 (S): CB 64.940 64.940 64.747 0.193 RESID 171 (S): H 8.450 8.450 8.452 -0.002 RESID 172 (E): N 122.970 122.970 125.231 -2.261 RESID 172 (E): HA 4.030 4.030 4.043 -0.013 RESID 172 (E): C 178.860 178.860 178.280 0.580 RESID 172 (E): CA 59.700 59.700 59.295 0.405 RESID 172 (E): CB 29.650 29.650 29.775 -0.125 RESID 172 (E): H 8.830 8.830 9.065 -0.235 RESID 173 (E): N 119.750 119.750 118.660 1.090 RESID 173 (E): HA 3.980 3.980 4.055 -0.075 RESID 173 (E): C 178.920 178.920 178.770 0.150 RESID 173 (E): CA 60.060 60.060 59.112 0.948 RESID 173 (E): CB 29.730 29.730 28.939 0.791 RESID 173 (E): H 8.580 8.580 7.846 0.734 RESID 174 (L): N 121.860 121.860 120.554 1.306 RESID 174 (L): HA 4.180 4.180 4.034 0.146 RESID 174 (L): C 178.210 178.210 178.100 0.110 RESID 174 (L): CA 57.880 57.880 57.621 0.259 RESID 174 (L): CB 41.150 41.150 41.804 -0.654 RESID 174 (L): H 7.920 7.920 7.291 0.629 RESID 175 (K): N 118.740 118.740 117.889 0.851 RESID 175 (K): HA 3.780 3.780 3.976 -0.196 RESID 175 (K): C 178.700 178.700 178.973 -0.273 RESID 175 (K): CA 61.170 61.170 59.544 1.626 RESID 175 (K): CB 32.430 32.430 31.708 0.722 RESID 175 (K): H 8.340 8.340 8.473 -0.133 RESID 176 (T): N 113.820 113.820 117.670 -3.850 RESID 176 (T): HA 3.840 3.840 4.083 -0.243 RESID 176 (T): C 176.620 176.620 176.834 -0.214 RESID 176 (T): CA 66.910 66.910 66.368 0.542 RESID 176 (T): CB 69.610 69.610 68.556 1.054 RESID 176 (T): H 7.950 7.950 8.243 -0.293 RESID 177 (L): N 124.380 124.380 121.891 2.489 RESID 177 (L): HA 3.830 3.830 4.224 -0.394 RESID 177 (L): C 177.790 177.790 178.850 -1.060 RESID 177 (L): CA 57.990 57.990 57.353 0.637 RESID 177 (L): CB 42.580 42.580 40.813 1.767 RESID 177 (L): H 7.480 7.480 8.163 -0.683 RESID 178 (L): N 117.230 117.230 120.097 -2.867 RESID 178 (L): HA 3.840 3.840 3.908 -0.068 RESID 178 (L): C 179.540 179.540 179.642 -0.102 RESID 178 (L): CA 58.390 58.390 58.214 0.176 RESID 178 (L): CB 42.340 42.340 41.499 0.841 RESID 178 (L): H 8.670 8.670 8.351 0.319 RESID 179 (L): N 119.230 119.230 120.883 -1.653 RESID 179 (L): HA 4.080 4.080 4.275 -0.195 RESID 179 (L): C 179.310 179.310 179.470 -0.160 RESID 179 (L): CA 58.390 58.390 57.245 1.145 RESID 179 (L): CB 42.020 42.020 40.779 1.241 RESID 179 (L): H 7.940 7.940 8.494 -0.554 RESID 180 (K): N 121.910 121.910 120.907 1.003 RESID 180 (K): HA 4.190 4.190 4.069 0.121 RESID 180 (K): C 178.740 178.740 179.355 -0.615 RESID 180 (K): CA 59.180 59.180 60.029 -0.849 RESID 180 (K): CB 31.870 31.870 32.426 -0.556 RESID 180 (K): H 7.420 7.420 8.134 -0.714 RESID 181 (F): N 118.220 118.220 119.023 -0.803 RESID 181 (F): HA 4.750 4.750 4.256 0.494 RESID 181 (F): C 178.520 178.520 177.991 0.529 RESID 181 (F): CA 57.080 57.080 60.386 -3.306 RESID 181 (F): CB 37.980 37.980 38.530 -0.550 RESID 181 (F): H 9.000 9.000 8.821 0.179 RESID 182 (S): N 113.300 113.300 115.018 -1.718 RESID 182 (S): HA 3.930 3.930 4.138 -0.208 RESID 182 (S): C 177.080 177.080 176.893 0.187 RESID 182 (S): CA 62.000 62.000 62.457 -0.457 RESID 182 (S): CB 63.510 63.510 62.756 0.754 RESID 182 (S): H 8.620 8.620 8.758 -0.138 RESID 183 (E): N 121.540 121.540 121.778 -0.238 RESID 183 (E): HA 4.070 4.070 4.092 -0.022 RESID 183 (E): C 179.860 179.860 178.703 1.157 RESID 183 (E): CA 59.780 59.780 59.212 0.568 RESID 183 (E): CB 29.890 29.890 29.096 0.794 RESID 183 (E): H 8.250 8.250 8.491 -0.241 RESID 184 (D): N 121.740 121.740 121.101 0.639 RESID 184 (D): HA 4.510 4.510 4.428 0.082 RESID 184 (D): C 179.570 179.570 178.424 1.146 RESID 184 (D): CA 57.560 57.560 57.312 0.248 RESID 184 (D): CB 40.990 40.990 41.208 -0.218 RESID 184 (D): H 8.840 8.840 8.308 0.532 RESID 185 (L): N 121.420 121.420 121.455 -0.035 RESID 185 (L): HA 4.130 4.130 3.943 0.187 RESID 185 (L): C 178.840 178.840 178.350 0.490 RESID 185 (L): CA 58.230 58.230 57.927 0.303 RESID 185 (L): CB 42.650 42.650 42.103 0.547 RESID 185 (L): H 8.350 8.350 8.140 0.210 RESID 186 (K): N 119.640 119.640 118.981 0.659 RESID 186 (K): HA 4.120 4.120 3.840 0.280 RESID 186 (K): C 178.820 178.820 178.580 0.240 RESID 186 (K): CA 59.740 59.740 59.694 0.046 RESID 186 (K): CB 32.510 32.510 32.350 0.160 RESID 186 (K): H 8.220 8.220 8.332 -0.112 RESID 187 (A): N 120.160 120.160 121.395 -1.235 RESID 187 (A): HA 4.160 4.160 4.071 0.089 RESID 187 (A): C 180.450 180.450 179.790 0.660 RESID 187 (A): CA 55.140 55.140 55.276 -0.136 RESID 187 (A): CB 18.470 18.470 18.090 0.380 RESID 187 (A): H 8.010 8.010 8.069 -0.059 RESID 188 (E): N 117.930 117.930 118.598 -0.668 RESID 188 (E): HA 4.180 4.180 4.073 0.107 RESID 188 (E): C 178.780 178.780 178.573 0.207 RESID 188 (E): CA 58.830 58.830 58.623 0.207 RESID 188 (E): CB 29.970 29.970 29.393 0.577 RESID 188 (E): H 7.640 7.640 8.028 -0.388 RESID 189 (Q): N 117.230 117.230 121.038 -3.808 RESID 189 (Q): HA 4.230 4.230 3.855 0.375 RESID 189 (Q): C 179.190 179.190 177.891 1.299 RESID 189 (Q): CA 59.740 59.740 58.952 0.788 RESID 189 (Q): CB 29.650 29.650 28.468 1.181 RESID 189 (Q): H 8.280 8.280 8.233 0.047 RESID 190 (E): N 118.340 118.340 119.441 -1.101 RESID 190 (E): HA 4.120 4.120 3.853 0.267 RESID 190 (E): C 178.210 178.210 178.959 -0.749 RESID 190 (E): CA 58.750 58.750 58.790 -0.040 RESID 190 (E): CB 29.970 29.970 29.067 0.903 RESID 190 (E): H 8.250 8.250 8.218 0.032 RESID 191 (L): N 118.930 118.930 122.437 -3.507 RESID 191 (L): HA 4.090 4.090 3.943 0.147 RESID 191 (L): C 178.500 178.500 178.300 0.200 RESID 191 (L): CA 57.000 57.000 58.196 -1.196 RESID 191 (L): CB 42.500 42.500 41.839 0.661 RESID 191 (L): H 7.530 7.530 7.989 -0.460 RESID 192 (H): N 115.650 115.650 117.959 -2.309 RESID 192 (H): HA 4.720 4.720 4.093 0.627 RESID 192 (H): C 176.090 176.090 177.523 -1.433 RESID 192 (H): CA 56.690 56.690 59.859 -3.169 RESID 192 (H): CB 30.760 30.760 30.234 0.526 RESID 192 (H): H 7.450 7.450 8.554 -1.104 RESID 193 (S): N 115.480 115.480 114.921 0.559 RESID 193 (S): HA 4.310 4.310 4.168 0.142 RESID 193 (S): CA 60.180 60.180 62.009 -1.829 RESID 193 (S): CB 64.060 64.060 62.596 1.464 RESID 193 (S): H 8.020 8.020 8.471 -0.451 RESID 194 (E): C 177.410 177.410 179.349 -1.939 RESID 194 (E): CA 57.840 57.840 59.052 -1.212 RESID 194 (E): CB 29.890 29.890 29.631 0.259 RESID 195 (A): N 122.910 122.910 122.676 0.234 RESID 195 (A): HA 4.190 4.190 4.085 0.105 RESID 195 (A): C 178.610 178.610 179.206 -0.596 RESID 195 (A): CA 53.790 53.790 54.953 -1.163 RESID 195 (A): CB 19.260 19.260 18.571 0.689 RESID 195 (A): H 8.020 8.020 7.626 0.394 RESID 196 (K): N 117.770 117.770 117.533 0.237 RESID 196 (K): HA 4.260 4.260 4.352 -0.092 RESID 196 (K): C 177.400 177.400 176.384 1.016 RESID 196 (K): CA 57.000 57.000 55.396 1.604 RESID 196 (K): CB 32.740 32.740 33.681 -0.941 RESID 196 (K): H 7.990 7.990 8.135 -0.145 RESID 197 (G): N 109.010 109.010 108.141 0.869 RESID 197 (G): C 175.770 175.770 175.164 0.606 RESID 197 (G): CA 46.100 46.100 44.797 1.303 RESID 197 (G): H 8.220 8.220 7.534 0.686 RESID 198 (G): N 109.150 109.150 111.160 -2.010 RESID 198 (G): C 174.760 174.760 175.269 -0.509 RESID 198 (G): CA 46.930 46.930 47.089 -0.159 RESID 198 (G): H 8.210 8.210 8.771 -0.561 RESID 199 (E): N 121.560 121.560 121.508 0.052 RESID 199 (E): HA 4.020 4.020 4.052 -0.032 RESID 199 (E): C 178.500 178.500 178.508 -0.008 RESID 199 (E): CA 59.900 59.900 58.810 1.090 RESID 199 (E): CB 29.570 29.570 28.028 1.542 RESID 199 (E): H 8.510 8.510 8.582 -0.072 RESID 200 (A): N 122.390 122.390 122.261 0.129 RESID 200 (A): HA 4.200 4.200 4.209 -0.009 RESID 200 (A): C 180.360 180.360 179.591 0.769 RESID 200 (A): CA 54.780 54.780 54.410 0.370 RESID 200 (A): CB 18.390 18.390 18.188 0.202 RESID 200 (A): H 8.190 8.190 7.537 0.653 RESID 201 (L): N 120.800 120.800 120.938 -0.138 RESID 201 (L): HA 4.210 4.210 4.048 0.162 RESID 201 (L): C 179.270 179.270 178.360 0.910 RESID 201 (L): CA 57.680 57.680 58.161 -0.481 RESID 201 (L): CB 42.180 42.180 41.939 0.241 RESID 201 (L): H 7.720 7.720 8.101 -0.381 RESID 202 (L): N 120.680 120.680 118.924 1.756 RESID 202 (L): HA 3.980 3.980 3.982 -0.002 RESID 202 (L): C 179.030 179.030 178.708 0.322 RESID 202 (L): CA 58.430 58.430 57.250 1.180 RESID 202 (L): CB 41.620 41.620 41.210 0.410 RESID 202 (L): H 8.470 8.470 8.319 0.151 RESID 203 (S): N 113.290 113.290 114.596 -1.306 RESID 203 (S): HA 4.180 4.180 4.125 0.055 RESID 203 (S): C 177.300 177.300 176.831 0.469 RESID 203 (S): CA 62.080 62.080 61.676 0.404 RESID 203 (S): CB 63.030 63.030 62.864 0.166 RESID 203 (S): H 8.210 8.210 8.265 -0.055 RESID 204 (S): N 117.500 117.500 118.255 -0.755 RESID 204 (S): HA 4.050 4.050 4.242 -0.192 RESID 204 (S): C 177.570 177.570 176.733 0.837 RESID 204 (S): CA 61.880 61.880 61.103 0.777 RESID 204 (S): CB 63.510 63.510 62.891 0.619 RESID 204 (S): H 7.730 7.730 8.078 -0.348 RESID 205 (M): N 122.500 122.500 119.975 2.525 RESID 205 (M): HA 4.140 4.140 4.143 -0.003 RESID 205 (M): C 177.680 177.680 178.112 -0.432 RESID 205 (M): CA 60.140 60.140 59.401 0.739 RESID 205 (M): CB 33.460 33.460 32.108 1.352 RESID 205 (M): H 8.170 8.170 8.253 -0.083 RESID 206 (K): N 121.410 121.410 120.012 1.398 RESID 206 (K): HA 3.750 3.750 4.064 -0.314 RESID 206 (K): C 178.780 178.780 179.306 -0.526 RESID 206 (K): CA 60.330 60.330 59.721 0.609 RESID 206 (K): CB 32.270 32.270 32.417 -0.147 RESID 206 (K): H 8.810 8.810 8.218 0.592 RESID 207 (T): N 116.580 116.580 116.326 0.254 RESID 207 (T): HA 4.060 4.060 4.007 0.053 RESID 207 (T): C 176.730 176.730 176.860 -0.130 RESID 207 (T): CA 67.150 67.150 66.792 0.358 RESID 207 (T): CB 69.220 69.220 68.330 0.890 RESID 207 (T): H 7.930 7.930 8.204 -0.274 RESID 208 (Q): N 121.390 121.390 121.745 -0.355 RESID 208 (Q): HA 4.060 4.060 4.041 0.019 RESID 208 (Q): C 178.550 178.550 177.785 0.765 RESID 208 (Q): CA 59.300 59.300 59.204 0.096 RESID 208 (Q): CB 28.860 28.860 28.734 0.126 RESID 208 (Q): H 7.600 7.600 8.168 -0.568 RESID 209 (H): N 122.360 122.360 119.738 2.622 RESID 209 (H): HA 3.830 3.830 4.281 -0.451 RESID 209 (H): C 176.390 176.390 177.373 -0.983 RESID 209 (H): CA 61.720 61.720 60.564 1.156 RESID 209 (H): CB 29.100 29.100 29.919 -0.819 RESID 209 (H): H 8.980 8.980 8.226 0.753 RESID 210 (D): N 120.740 120.740 120.224 0.516 RESID 210 (D): HA 4.350 4.350 4.471 -0.121 RESID 210 (D): C 179.490 179.490 178.489 1.001 RESID 210 (D): CA 57.920 57.920 58.677 -0.757 RESID 210 (D): CB 40.590 40.590 40.702 -0.112 RESID 210 (D): H 8.770 8.770 8.951 -0.181 RESID 211 (E): N 119.010 119.010 121.274 -2.264 RESID 211 (E): HA 3.970 3.970 4.076 -0.106 RESID 211 (E): C 179.070 179.070 178.878 0.192 RESID 211 (E): CA 59.300 59.300 59.369 -0.069 RESID 211 (E): CB 29.490 29.490 29.777 -0.287 RESID 211 (E): H 7.850 7.850 7.814 0.036 RESID 212 (L): N 122.500 122.500 120.542 1.958 RESID 212 (L): HA 4.070 4.070 4.084 -0.014 RESID 212 (L): C 179.340 179.340 179.229 0.111 RESID 212 (L): CA 58.390 58.390 58.136 0.254 RESID 212 (L): CB 42.180 42.180 41.195 0.985 RESID 212 (L): H 8.070 8.070 8.388 -0.318 RESID 213 (L): N 118.110 118.110 118.611 -0.501 RESID 213 (L): HA 4.200 4.200 3.776 0.424 RESID 213 (L): C 179.610 179.610 179.139 0.471 RESID 213 (L): CA 58.750 58.750 58.011 0.739 RESID 213 (L): CB 41.230 41.230 41.195 0.035 RESID 213 (L): H 8.370 8.370 8.232 0.138 RESID 214 (K): N 117.290 117.290 119.979 -2.689 RESID 214 (K): HA 3.830 3.830 3.964 -0.134 RESID 214 (K): C 179.900 179.900 178.844 1.056 RESID 214 (K): CA 60.330 60.330 59.071 1.259 RESID 214 (K): CB 32.350 32.350 31.890 0.460 RESID 214 (K): H 7.560 7.560 8.089 -0.529 RESID 215 (K): N 120.330 120.330 119.448 0.882 RESID 215 (K): HA 4.020 4.020 4.028 -0.008 RESID 215 (K): C 180.550 180.550 179.348 1.202 RESID 215 (K): CA 60.100 60.100 59.239 0.861 RESID 215 (K): CB 32.740 32.740 32.007 0.733 RESID 215 (K): H 7.830 7.830 8.110 -0.280 RESID 216 (F): N 117.370 117.370 117.742 -0.372 RESID 216 (F): HA 4.080 4.080 4.194 -0.114 RESID 216 (F): C 178.200 178.200 177.262 0.938 RESID 216 (F): CA 62.120 62.120 61.151 0.969 RESID 216 (F): CB 39.720 39.720 38.539 1.181 RESID 216 (F): H 8.010 8.010 8.347 -0.337 RESID 217 (A): N 118.990 118.990 120.356 -1.366 RESID 217 (A): HA 4.110 4.110 4.221 -0.111 RESID 217 (A): C 177.330 177.330 177.818 -0.488 RESID 217 (A): CA 53.750 53.750 53.130 0.620 RESID 217 (A): CB 17.600 17.600 18.785 -1.185 RESID 217 (A): H 7.720 7.720 7.886 -0.166 RESID 218 (A): N 118.690 118.690 120.918 -2.228 RESID 218 (A): HA 4.360 4.360 4.350 0.010 RESID 218 (A): C 177.930 177.930 177.865 0.065 RESID 218 (A): CA 52.090 52.090 52.824 -0.734 RESID 218 (A): CB 19.740 19.740 19.694 0.046 RESID 218 (A): H 7.280 7.280 7.734 -0.454 RESID 219 (L): N 119.980 119.980 121.292 -1.312 RESID 219 (L): HA 4.270 4.270 4.461 -0.191 RESID 219 (L): C 176.150 176.150 175.335 0.815 RESID 219 (L): CA 56.170 56.170 54.789 1.381 RESID 219 (L): CB 42.810 42.810 43.625 -0.815 RESID 219 (L): H 7.050 7.050 7.789 -0.739 RESID 220 (T): N 112.070 112.070 117.283 -5.213 RESID 220 (T): HA 4.700 4.700 4.817 -0.117 RESID 220 (T): C 173.400 173.400 173.250 0.150 RESID 220 (T): CA 58.190 58.190 58.578 -0.388 RESID 220 (T): CB 70.960 70.960 69.144 1.815 RESID 220 (T): H 8.040 8.040 8.191 -0.151 RESID 221 (P): HA 4.710 4.710 4.559 0.151 RESID 221 (P): C 176.720 176.720 176.414 0.306 RESID 221 (P): CA 62.910 62.910 62.319 0.591 RESID 221 (P): CB 34.250 34.250 32.562 1.688 RESID 222 (T): N 120.460 120.460 118.480 1.980 RESID 222 (T): HA 4.250 4.250 4.313 -0.063 RESID 222 (T): C 175.190 175.190 174.996 0.194 RESID 222 (T): CA 64.650 64.650 62.431 2.219 RESID 222 (T): CB 70.410 70.410 68.559 1.851 RESID 222 (T): H 8.530 8.530 8.397 0.133 RESID 223 (F): N 122.260 122.260 122.573 -0.313 RESID 223 (F): HA 4.990 4.990 4.783 0.207 RESID 223 (F): C 172.560 172.560 175.053 -2.493 RESID 223 (F): CA 56.770 56.770 57.089 -0.319 RESID 223 (F): CB 40.590 40.590 39.548 1.042 RESID 223 (F): H 8.950 8.950 7.176 1.774 RESID 224 (L): N 123.440 123.440 121.830 1.610 RESID 224 (L): HA 4.670 4.670 4.417 0.253 RESID 224 (L): C 175.090 175.090 177.712 -2.622 RESID 224 (L): CA 54.030 54.030 54.631 -0.601 RESID 224 (L): CB 46.300 46.300 42.557 3.743 RESID 224 (L): H 7.210 7.210 7.371 -0.161 RESID 225 (T): N 113.010 113.010 113.561 -0.551 RESID 225 (T): HA 4.790 4.790 4.557 0.233 RESID 225 (T): C 176.130 176.130 174.846 1.284 RESID 225 (T): CA 59.860 59.860 60.968 -1.108 RESID 225 (T): CB 72.860 72.860 69.579 3.281 RESID 225 (T): H 9.200 9.200 8.262 0.938 RESID 226 (S): N 115.350 115.350 116.589 -1.239 RESID 226 (S): C 177.410 177.410 175.816 1.594 RESID 226 (S): CA 57.400 57.400 56.936 0.464 RESID 226 (S): CB 66.200 66.200 64.049 2.151 RESID 226 (S): H 8.830 8.830 8.420 0.410 RESID 227 (E): N 121.200 121.200 122.753 -1.553 RESID 227 (E): HA 4.020 4.020 3.878 0.142 RESID 227 (E): C 177.680 177.680 177.651 0.029 RESID 227 (E): CA 59.500 59.500 59.051 0.449 RESID 227 (E): CB 29.570 29.570 29.608 -0.038 RESID 227 (E): H 8.320 8.320 8.942 -0.622 RESID 228 (D): N 115.350 115.350 117.543 -2.193 RESID 228 (D): HA 4.550 4.550 4.397 0.153 RESID 228 (D): C 177.640 177.640 177.893 -0.253 RESID 228 (D): CA 57.400 57.400 57.282 0.118 RESID 228 (D): CB 43.050 43.050 40.438 2.612 RESID 228 (D): H 7.570 7.570 8.320 -0.750 RESID 229 (I): N 108.150 108.150 115.275 -7.125 RESID 229 (I): HA 4.510 4.510 4.294 0.216 RESID 229 (I): C 173.130 173.130 177.149 -4.019 RESID 229 (I): CA 61.290 61.290 62.723 -1.433 RESID 229 (I): CB 39.400 39.400 38.995 0.405 RESID 229 (I): H 7.190 7.190 7.585 -0.395 RESID 230 (S): N 115.290 115.290 117.697 -2.407 RESID 230 (S): HA 4.760 4.760 4.127 0.633 RESID 230 (S): C 176.060 176.060 174.070 1.990 RESID 230 (S): CA 57.920 57.920 57.582 0.338 RESID 230 (S): CB 66.120 66.120 62.090 4.029 RESID 230 (S): H 7.460 7.460 8.301 -0.841 RESID 231 (G): C 173.260 173.260 173.113 0.147 RESID 231 (G): CA 45.550 45.550 44.838 0.712 RESID 232 (Y): N 115.290 115.290 118.634 -3.344 RESID 232 (Y): HA 4.700 4.700 4.775 -0.075 RESID 232 (Y): C 172.820 172.820 173.678 -0.858 RESID 232 (Y): CA 55.100 55.100 55.256 -0.156 RESID 232 (Y): CB 39.800 39.800 39.854 -0.054 RESID 232 (Y): H 7.370 7.370 7.358 0.012 RESID 233 (L): N 120.980 120.980 122.905 -1.925 RESID 233 (L): HA 4.430 4.430 4.523 -0.093 RESID 233 (L): C 176.360 176.360 177.404 -1.044 RESID 233 (L): CA 55.660 55.660 53.986 1.674 RESID 233 (L): CB 40.430 40.430 42.586 -2.156 RESID 233 (L): H 8.830 8.830 8.612 0.218 RESID 234 (T): N 116.170 116.170 114.233 1.937 RESID 234 (T): HA 4.010 4.010 3.569 0.441 RESID 234 (T): C 173.070 173.070 173.839 -0.769 RESID 234 (T): CA 62.910 62.910 63.901 -0.991 RESID 234 (T): CB 70.170 70.170 68.845 1.325 RESID 234 (T): H 8.050 8.050 8.420 -0.370 RESID 235 (V): N 117.640 117.640 115.236 2.404 RESID 235 (V): HA 4.210 4.210 4.432 -0.222 RESID 235 (V): C 172.330 172.330 173.191 -0.861 RESID 235 (V): CA 58.750 58.750 58.111 0.639 RESID 235 (V): CB 35.880 35.880 33.023 2.857 RESID 235 (V): H 7.160 7.160 7.132 0.028 RESID 236 (P): HA 4.190 4.190 4.479 -0.289 RESID 236 (P): C 173.710 173.710 175.399 -1.689 RESID 236 (P): CA 62.830 62.830 61.923 0.907 RESID 236 (P): CB 32.270 32.270 33.029 -0.759 RESID 237 (E): N 113.540 113.540 118.539 -4.999 RESID 237 (E): HA 4.380 4.380 4.005 0.375 RESID 237 (E): C 176.690 176.690 178.096 -1.406 RESID 237 (E): CA 53.750 53.750 54.687 -0.937 RESID 237 (E): CB 33.220 33.220 30.990 2.230 RESID 237 (E): H 7.930 7.930 8.290 -0.360 RESID 238 (Y): N 119.400 119.400 121.352 -1.952 RESID 238 (Y): HA 4.000 4.000 4.291 -0.291 RESID 238 (Y): C 177.610 177.610 177.030 0.580 RESID 238 (Y): CA 62.630 62.630 59.513 3.117 RESID 238 (Y): CB 37.740 37.740 38.175 -0.435 RESID 238 (Y): H 8.490 8.490 8.178 0.312 RESID 239 (G): N 104.160 104.160 104.961 -0.801 RESID 239 (G): C 173.350 173.350 173.303 0.047 RESID 239 (G): CA 45.270 45.270 44.532 0.738 RESID 239 (G): H 7.960 7.960 7.969 -0.009 RESID 240 (A): N 121.860 121.860 123.062 -1.202 RESID 240 (A): HA 4.170 4.170 4.792 -0.622 RESID 240 (A): C 172.160 172.160 174.357 -2.197 RESID 240 (A): CA 50.110 50.110 49.295 0.815 RESID 240 (A): CB 20.930 20.930 20.453 0.477 RESID 240 (A): H 6.910 6.910 7.781 -0.871 RESID 241 (P): HA 4.550 4.550 3.447 1.103 RESID 241 (P): C 176.610 176.610 175.124 1.486 RESID 241 (P): CA 61.520 61.520 62.167 -0.647 RESID 241 (P): CB 33.300 33.300 32.674 0.626 RESID 242 (M): N 114.000 114.000 120.230 -6.230 RESID 242 (M): HA 4.390 4.390 4.508 -0.118 RESID 242 (M): C 173.960 173.960 174.073 -0.113 RESID 242 (M): CA 54.660 54.660 54.219 0.441 RESID 242 (M): CB 34.170 34.170 35.636 -1.466 RESID 242 (M): H 8.040 8.040 7.680 0.360 RESID 243 (N): N 119.570 119.570 121.840 -2.270 RESID 243 (N): HA 4.940 4.940 4.857 0.083 RESID 243 (N): C 174.320 174.320 175.461 -1.141 RESID 243 (N): CA 53.080 53.080 52.530 0.550 RESID 243 (N): CB 38.850 38.850 38.239 0.611 RESID 243 (N): H 7.960 7.960 8.315 -0.355 RESID 244 (A): N 132.250 132.250 129.322 2.928 RESID 244 (A): C 181.580 181.580 178.643 2.937 RESID 244 (A): CA 55.770 55.770 55.532 0.238 RESID 244 (A): CB 19.030 19.030 18.741 0.289 RESID 244 (A): H 12.110 12.110 8.629 3.481 RESID 245 (A): N 125.780 125.780 120.832 4.948 RESID 245 (A): HA 3.870 3.870 3.999 -0.129 RESID 245 (A): C 180.640 180.640 179.529 1.111 RESID 245 (A): CA 55.660 55.660 55.146 0.514 RESID 245 (A): CB 17.840 17.840 18.046 -0.206 RESID 245 (A): H 10.240 10.240 8.036 2.204 RESID 246 (K): N 119.810 119.810 119.169 0.641 RESID 246 (K): HA 3.830 3.830 4.070 -0.240 RESID 246 (K): C 180.500 180.500 178.256 2.244 RESID 246 (K): CA 59.900 59.900 59.281 0.619 RESID 246 (K): CB 31.320 31.320 32.364 -1.044 RESID 246 (K): H 8.470 8.470 7.768 0.702 RESID 247 (W): N 121.170 121.170 121.589 -0.419 RESID 247 (W): HA 4.620 4.620 4.347 0.273 RESID 247 (W): C 176.510 176.510 177.783 -1.273 RESID 247 (W): CA 59.820 59.820 59.680 0.140 RESID 247 (W): CB 29.570 29.570 29.627 -0.057 RESID 247 (W): H 8.330 8.330 8.411 -0.081 RESID 248 (A): N 119.130 119.130 120.418 -1.288 RESID 248 (A): HA 4.540 4.540 3.794 0.746 RESID 248 (A): C 182.110 182.110 179.688 2.422 RESID 248 (A): CA 54.190 54.190 55.139 -0.949 RESID 248 (A): CB 18.710 18.710 18.047 0.663 RESID 248 (A): H 7.990 7.990 8.478 -0.488 RESID 249 (K): N 116.000 116.000 119.316 -3.316 RESID 249 (K): HA 3.970 3.970 4.028 -0.058 RESID 249 (K): C 179.380 179.380 178.938 0.442 RESID 249 (K): CA 58.710 58.710 59.452 -0.742 RESID 249 (K): CB 32.510 32.510 32.583 -0.073 RESID 249 (K): H 6.900 6.900 7.822 -0.922 RESID 250 (V): N 122.270 122.270 116.445 5.825 RESID 250 (V): HA 3.340 3.340 3.676 -0.336 RESID 250 (V): C 178.160 178.160 177.573 0.587 RESID 250 (V): CA 66.760 66.760 66.193 0.567 RESID 250 (V): CB 30.840 30.840 31.401 -0.561 RESID 250 (V): H 7.050 7.050 7.992 -0.942 RESID 251 (E): N 120.520 120.520 120.841 -0.321 RESID 251 (E): HA 3.180 3.180 3.783 -0.603 RESID 251 (E): C 179.480 179.480 178.952 0.528 RESID 251 (E): CA 60.690 60.690 59.912 0.778 RESID 251 (E): CB 28.070 28.070 28.868 -0.798 RESID 251 (E): H 8.020 8.020 8.652 -0.632 RESID 252 (G): N 102.930 102.930 106.919 -3.989 RESID 252 (G): C 176.920 176.920 176.443 0.477 RESID 252 (G): CA 47.410 47.410 47.141 0.269 RESID 252 (G): H 7.830 7.830 8.094 -0.264 RESID 253 (M): N 123.200 123.200 121.683 1.517 RESID 253 (M): HA 4.250 4.250 4.070 0.180 RESID 253 (M): C 179.370 179.370 178.414 0.956 RESID 253 (M): CA 59.300 59.300 59.344 -0.044 RESID 253 (M): CB 33.930 33.930 32.484 1.446 RESID 253 (M): H 7.890 7.890 7.807 0.083 RESID 254 (I): N 120.150 120.150 119.876 0.274 RESID 254 (I): HA 3.560 3.560 3.619 -0.059 RESID 254 (I): C 177.250 177.250 178.212 -0.962 RESID 254 (I): CA 66.520 66.520 64.621 1.899 RESID 254 (I): CB 38.290 38.290 36.582 1.708 RESID 254 (I): H 8.260 8.260 8.136 0.124 RESID 255 (H): N 119.810 119.810 119.873 -0.063 RESID 255 (H): HA 4.000 4.000 4.208 -0.208 RESID 255 (H): C 176.460 176.460 177.645 -1.185 RESID 255 (H): CA 60.330 60.330 59.805 0.525 RESID 255 (H): CB 31.630 31.630 29.641 1.989 RESID 255 (H): H 8.900 8.900 8.802 0.098 RESID 256 (G): N 103.160 103.160 106.815 -3.655 RESID 256 (G): C 176.320 176.320 176.262 0.058 RESID 256 (G): CA 46.890 46.890 46.734 0.156 RESID 256 (G): H 8.030 8.030 8.429 -0.399 RESID 257 (K): N 119.510 119.510 121.771 -2.261 RESID 257 (K): HA 4.000 4.000 4.030 -0.030 RESID 257 (K): C 178.660 178.660 178.621 0.039 RESID 257 (K): CA 56.490 56.490 57.783 -1.294 RESID 257 (K): CB 31.550 31.550 31.663 -0.113 RESID 257 (K): H 7.120 7.120 7.680 -0.560 RESID 258 (L): N 120.570 120.570 119.443 1.127 RESID 258 (L): HA 3.930 3.930 4.104 -0.174 RESID 258 (L): C 177.230 177.230 178.903 -1.673 RESID 258 (L): CA 57.520 57.520 56.863 0.657 RESID 258 (L): CB 42.970 42.970 41.161 1.809 RESID 258 (L): H 8.060 8.060 8.390 -0.330 RESID 259 (E): N 114.590 114.590 117.340 -2.750 RESID 259 (E): HA 4.280 4.280 4.162 0.118 RESID 259 (E): C 176.230 176.230 176.638 -0.408 RESID 259 (E): CA 55.340 55.340 57.135 -1.795 RESID 259 (E): CB 29.330 29.330 29.511 -0.181 RESID 259 (E): H 7.330 7.330 7.727 -0.397 RESID 260 (S): N 115.240 115.240 114.181 1.059 RESID 260 (S): HA 4.490 4.490 4.418 0.072 RESID 260 (S): C 173.770 173.770 175.756 -1.986 RESID 260 (S): CA 58.350 58.350 58.060 0.290 RESID 260 (S): CB 65.090 65.090 64.068 1.022 RESID 260 (S): H 7.130 7.130 7.181 -0.051 RESID 261 (S): C 174.600 174.600 173.489 1.111 RESID 261 (S): CA 59.980 59.980 58.602 1.378 RESID 261 (S): CB 63.750 63.750 62.320 1.430 RESID 262 (E): N 121.800 121.800 122.097 -0.297 RESID 262 (E): HA 4.470 4.470 4.242 0.228 RESID 262 (E): C 174.650 174.650 175.997 -1.347 RESID 262 (E): CA 55.620 55.620 56.301 -0.681 RESID 262 (E): CB 30.210 30.210 29.907 0.302 RESID 262 (E): H 7.840 7.840 7.399 0.441 RESID 263 (V): N 124.080 124.080 125.360 -1.280 RESID 263 (V): HA 4.250 4.250 4.383 -0.133 RESID 263 (V): C 174.460 174.460 174.182 0.278 RESID 263 (V): CA 59.820 59.820 58.735 1.085 RESID 263 (V): CB 33.620 33.620 33.413 0.207 RESID 263 (V): H 8.020 8.020 8.127 -0.107 RESID 264 (P): HA 4.520 4.520 4.335 0.185 RESID 266 (N): C 176.490 176.490 177.095 -0.605 RESID 266 (N): CA 54.780 54.780 56.005 -1.225 RESID 266 (N): CB 38.060 38.060 37.897 0.163 RESID 267 (L): N 120.680 120.680 120.925 -0.245 RESID 267 (L): HA 4.010 4.010 3.759 0.252 RESID 267 (L): C 178.050 178.050 178.314 -0.264 RESID 267 (L): CA 58.830 58.830 58.161 0.669 RESID 267 (L): CB 42.340 42.340 41.581 0.759 RESID 267 (L): H 7.660 7.660 8.147 -0.487 RESID 268 (K): N 116.740 116.740 118.941 -2.201 RESID 268 (K): HA 3.730 3.730 3.998 -0.268 RESID 268 (K): C 178.520 178.520 178.459 0.061 RESID 268 (K): CA 61.800 61.800 58.739 3.061 RESID 268 (K): CB 32.110 32.110 31.555 0.555 RESID 268 (K): H 8.280 8.280 8.160 0.120 RESID 269 (A): N 121.270 121.270 122.506 -1.236 RESID 269 (A): HA 4.240 4.240 4.159 0.081 RESID 269 (A): C 180.890 180.890 179.810 1.080 RESID 269 (A): CA 55.180 55.180 55.030 0.150 RESID 269 (A): CB 18.470 18.470 18.083 0.387 RESID 269 (A): H 7.710 7.710 7.975 -0.265 RESID 270 (L): N 119.980 119.980 119.524 0.456 RESID 270 (L): HA 4.090 4.090 3.931 0.159 RESID 270 (L): C 179.330 179.330 179.551 -0.221 RESID 270 (L): CA 58.070 58.070 57.851 0.219 RESID 270 (L): CB 42.420 42.420 41.389 1.031 RESID 270 (L): H 7.750 7.750 8.363 -0.613 RESID 271 (V): N 118.450 118.450 119.528 -1.078 RESID 271 (V): HA 3.830 3.830 3.762 0.068 RESID 271 (V): C 177.110 177.110 177.870 -0.760 RESID 271 (V): CA 67.710 67.710 66.982 0.728 RESID 271 (V): CB 31.710 31.710 31.504 0.206 RESID 271 (V): H 8.560 8.560 8.314 0.246 RESID 272 (A): N 122.560 122.560 122.278 0.282 RESID 272 (A): HA 3.880 3.880 3.994 -0.114 RESID 272 (A): C 178.700 178.700 179.627 -0.927 RESID 272 (A): CA 56.130 56.130 55.434 0.696 RESID 272 (A): CB 18.390 18.390 18.231 0.159 RESID 272 (A): H 8.120 8.120 8.307 -0.187 RESID 273 (E): N 117.290 117.290 119.119 -1.829 RESID 273 (E): HA 3.990 3.990 4.026 -0.036 RESID 273 (E): C 178.630 178.630 179.115 -0.485 RESID 273 (E): CA 60.140 60.140 59.311 0.829 RESID 273 (E): CB 29.970 29.970 29.635 0.335 RESID 273 (E): H 7.670 7.670 8.118 -0.448 RESID 274 (L): N 120.450 120.450 121.548 -1.098 RESID 274 (L): HA 4.000 4.000 3.990 0.010 RESID 274 (L): C 178.400 178.400 178.452 -0.052 RESID 274 (L): CA 58.910 58.910 57.944 0.966 RESID 274 (L): CB 43.530 43.530 42.017 1.513 RESID 274 (L): H 8.420 8.420 8.196 0.224 RESID 275 (I): N 117.580 117.580 121.012 -3.432 RESID 275 (I): HA 3.530 3.530 3.558 -0.028 RESID 275 (I): C 178.850 178.850 178.368 0.482 RESID 275 (I): CA 66.080 66.080 65.868 0.212 RESID 275 (I): CB 38.770 38.770 37.730 1.040 RESID 275 (I): H 8.700 8.700 8.402 0.298 RESID 276 (E): N 119.100 119.100 118.930 0.170 RESID 276 (E): HA 4.000 4.000 4.083 -0.083 RESID 276 (E): C 178.540 178.540 179.134 -0.594 RESID 276 (E): CA 60.450 60.450 59.286 1.164 RESID 276 (E): CB 30.520 30.520 29.215 1.305 RESID 276 (E): H 7.950 7.950 7.994 -0.044 RESID 277 (L): N 120.590 120.590 122.253 -1.663 RESID 277 (L): HA 4.220 4.220 4.041 0.179 RESID 277 (L): C 179.520 179.520 178.076 1.444 RESID 277 (L): CA 58.350 58.350 58.554 -0.204 RESID 277 (L): CB 43.290 43.290 41.925 1.365 RESID 277 (L): H 8.550 8.550 8.449 0.101 RESID 278 (R): N 116.470 116.470 119.436 -2.966 RESID 278 (R): HA 3.740 3.740 3.984 -0.244 RESID 278 (R): C 179.190 179.190 178.500 0.690 RESID 278 (R): CA 61.680 61.680 59.556 2.124 RESID 278 (R): CB 31.400 31.400 30.215 1.185 RESID 278 (R): H 8.590 8.590 8.556 0.034 RESID 279 (A): N 120.470 120.470 122.031 -1.561 RESID 279 (A): HA 3.910 3.910 3.998 -0.088 RESID 279 (A): C 181.350 181.350 179.683 1.667 RESID 279 (A): CA 55.700 55.700 55.153 0.547 RESID 279 (A): CB 17.280 17.280 18.410 -1.130 RESID 279 (A): H 8.050 8.050 8.196 -0.146 RESID 280 (Q): N 120.070 120.070 118.364 1.706 RESID 280 (Q): HA 4.020 4.020 3.978 0.042 RESID 280 (Q): C 179.490 179.490 178.856 0.634 RESID 280 (Q): CA 59.300 59.300 58.896 0.404 RESID 280 (Q): CB 29.180 29.180 28.782 0.398 RESID 280 (Q): H 8.300 8.300 8.004 0.296 RESID 281 (M): N 119.810 119.810 118.294 1.516 RESID 281 (M): HA 3.730 3.730 4.258 -0.528 RESID 281 (M): C 177.490 177.490 178.789 -1.299 RESID 281 (M): CA 60.690 60.690 57.007 3.683 RESID 281 (M): CB 33.930 33.930 31.852 2.078 RESID 281 (M): H 8.420 8.420 8.803 -0.383 RESID 282 (M): N 114.000 114.000 119.032 -5.032 RESID 282 (M): HA 3.880 3.880 4.195 -0.315 RESID 282 (M): C 177.650 177.650 178.324 -0.674 RESID 282 (M): CA 58.670 58.670 57.576 1.094 RESID 282 (M): CB 33.300 33.300 31.552 1.748 RESID 282 (M): H 7.890 7.890 8.359 -0.469 RESID 283 (A): N 119.970 119.970 122.621 -2.651 RESID 283 (A): HA 4.140 4.140 4.066 0.074 RESID 283 (A): C 180.580 180.580 179.249 1.331 RESID 283 (A): CA 54.110 54.110 55.060 -0.950 RESID 283 (A): CB 17.680 17.680 18.167 -0.487 RESID 283 (A): H 7.580 7.580 8.178 -0.598 RESID 284 (L): N 120.920 120.920 118.581 2.339 RESID 284 (L): HA 3.960 3.960 4.172 -0.212 RESID 284 (L): C 177.910 177.910 179.564 -1.654 RESID 284 (L): CA 57.920 57.920 57.264 0.656 RESID 284 (L): CB 42.500 42.500 42.006 0.494 RESID 284 (L): H 7.460 7.460 8.086 -0.626 RESID 285 (L): N 116.470 116.470 120.787 -4.317 RESID 285 (L): HA 3.680 3.680 3.744 -0.064 RESID 285 (L): C 178.310 178.310 176.658 1.652 RESID 285 (L): CA 57.440 57.440 57.119 0.321 RESID 285 (L): CB 43.050 43.050 41.980 1.070 RESID 285 (L): H 6.980 6.980 8.256 -1.276 RESID 286 (Y): N 111.080 111.080 113.581 -2.501 RESID 286 (Y): HA 4.900 4.900 4.695 0.205 RESID 286 (Y): C 176.090 176.090 175.613 0.477 RESID 286 (Y): CA 56.050 56.050 56.786 -0.737 RESID 286 (Y): CB 40.910 40.910 38.855 2.055 RESID 286 (Y): H 7.660 7.660 7.607 0.053 RESID 287 (G): N 108.260 108.260 109.266 -1.006 RESID 287 (G): CA 44.320 44.320 42.550 1.770 RESID 287 (G): H 7.750 7.750 7.775 -0.025 RESID 289 (I): HA 3.490 3.490 3.207 0.283 RESID 289 (I): CA 63.580 63.580 62.913 0.667 RESID 289 (I): CB 38.280 38.280 38.031 0.249 RESID 290 (G): CA 45.740 45.740 44.709 1.031 N HA C CA CB H RESID 71 (T): -3.983 -0.099 0.649 0.758 1.283 -0.539 RESID 72 (L): -0.092 ----- -0.632 0.111 0.446 0.356 RESID 73 (D): -1.997 -0.055 0.968 0.392 0.121 -0.277 RESID 74 (V): 2.485 -0.058 1.008 0.688 0.332 -0.155 RESID 75 (L): -0.161 0.045 -0.235 -0.060 1.724 -0.442 RESID 76 (R): -2.387 -0.220 -0.668 1.185 0.236 -0.356 RESID 77 (G): -2.313 ----- -0.018 0.348 ----- -0.511 RESID 78 (E): -2.838 0.242 -0.214 -0.456 1.830 -0.113 RESID 79 (L): -4.278 0.554 0.542 -1.385 3.373 -0.486 RESID 80 (R): 0.733 -0.189 -0.387 2.790 1.926 -0.532 RESID 81 (G): 1.043 ----- -2.840 0.957 ----- 0.469 RESID 82 (Q): ----- ----- 1.055 -0.251 0.615 ----- RESID 83 (R): -1.021 -0.050 -1.401 -0.333 -0.701 -1.368 RESID 84 (E): -1.118 -0.308 -0.272 1.776 0.018 -0.248 RESID 85 (A): -1.066 0.068 1.058 0.265 -0.350 0.303 RESID 86 (F): -0.245 0.082 0.001 -0.045 0.607 -0.894 RESID 87 (L): -2.015 0.089 0.232 -0.508 0.438 -0.714 RESID 88 (S): -1.459 -0.041 -1.225 0.557 ----- -0.221 RESID 89 (E): -0.285 -0.125 0.077 0.670 0.360 -0.580 RESID 90 (I): -0.127 -0.301 -1.220 1.044 -0.310 -0.974 RESID 91 (I): -3.081 -0.474 -0.582 2.681 0.261 -0.474 RESID 92 (K): -2.666 -0.072 -0.743 0.137 0.530 -0.702 RESID 93 (S): -0.708 0.172 0.024 -2.057 1.817 -0.188 RESID 94 (D): -2.818 0.118 1.476 1.097 0.749 -0.284 RESID 95 (G): 0.522 ----- -0.350 -0.631 ----- 0.486 RESID 97 (F): ----- 0.556 0.288 -0.008 -0.254 ----- RESID 98 (T): -2.691 0.357 1.843 -0.724 1.125 0.670 RESID 99 (I): -6.055 0.361 -0.367 -3.417 -0.794 1.234 RESID 100 (L): 1.666 0.027 1.722 -0.571 -1.194 -0.609 RESID 101 (Q): 4.323 -0.156 ----- 1.040 3.887 0.305 RESID 102 (L): ----- ----- -0.070 0.540 -0.299 ----- RESID 103 (V): 0.677 -0.233 -0.171 -0.276 1.217 0.418 RESID 104 (G): 0.669 ----- -1.044 0.712 ----- -0.196 RESID 105 (Y): -1.826 -0.529 -0.687 3.896 -0.371 0.052 RESID 106 (L): -1.595 -0.094 -0.279 0.495 1.148 -0.573 RESID 107 (R): -2.282 -0.659 0.879 1.038 2.104 0.321 RESID 108 (V): 3.704 -0.276 0.473 1.361 -0.637 0.216 RESID 109 (V): -5.789 0.536 -1.873 -2.164 -0.855 -0.108 RESID 110 (D): 3.127 0.297 -0.358 2.069 4.695 -0.863 RESID 111 (T): -11.685 1.078 -1.530 -5.159 0.752 -1.583 RESID 112 (D): -2.678 -0.461 0.766 0.701 -1.341 1.092 RESID 113 (L): 3.041 -0.128 3.449 -0.604 -1.074 2.001 RESID 114 (L): -1.890 0.039 1.297 -0.364 0.253 0.130 RESID 115 (L): 1.467 -0.276 -2.309 0.662 1.811 0.182 RESID 116 (K): -3.454 -0.277 0.709 0.517 -0.426 -0.182 RESID 117 (V): -0.579 -0.431 0.448 2.442 -0.007 -0.129 RESID 118 (D): 4.690 -0.232 0.197 0.835 1.661 0.459 RESID 119 (S): 4.545 -0.127 0.868 -0.619 0.236 -0.221 RESID 120 (T): 3.396 0.033 0.993 0.190 0.116 0.047 RESID 121 (K): -0.138 -0.106 0.056 0.355 2.447 0.044 RESID 122 (V): 3.721 -0.687 1.717 3.226 2.017 -0.225 RESID 123 (D): 1.104 0.129 0.205 -0.119 0.983 0.092 RESID 124 (E): 0.406 -0.079 0.880 0.868 0.457 0.367 RESID 125 (A): -1.479 -0.291 -0.941 0.439 1.678 -0.186 RESID 126 (G): 0.467 ----- -0.174 0.520 ----- -0.468 RESID 127 (K): -1.336 -0.117 1.381 0.722 0.476 -0.016 RESID 128 (K): -1.352 0.024 0.859 -0.488 0.219 -0.727 RESID 129 (V): 0.389 -0.221 -0.607 0.402 0.682 -0.098 RESID 130 (K): 0.069 -0.199 -0.315 0.193 1.443 0.264 RESID 131 (A): -2.602 0.180 1.303 0.066 0.391 -0.168 RESID 132 (Y): 0.093 0.304 -1.145 -0.183 -0.002 -0.111 RESID 133 (L): -1.340 0.139 -0.874 0.079 -0.096 -0.136 RESID 134 (E): -0.554 -0.241 1.052 0.803 0.371 -0.255 RESID 135 (K): 2.300 -0.054 0.358 0.771 -0.295 0.012 RESID 136 (I): -1.800 0.330 -0.444 0.374 -0.556 -0.153 RESID 137 (G): -0.700 ----- 0.292 1.041 ----- -0.488 RESID 138 (I): 1.672 -0.097 -0.905 -0.013 -0.932 0.225 RESID 139 (R): -2.398 0.061 0.463 -0.802 1.764 -0.221 RESID 140 (G): -5.161 ----- -0.102 1.276 ----- -0.406 RESID 141 (D): ----- -0.074 -1.120 0.158 -0.874 ----- RESID 142 (S): -2.166 -0.061 -0.150 -1.434 1.581 -0.166 RESID 143 (V): 1.856 -0.091 -1.128 0.975 -0.631 0.663 RESID 144 (E): -0.321 -0.395 -1.203 3.196 0.154 1.003 RESID 145 (A): -3.423 -0.052 0.976 0.610 1.221 0.058 RESID 146 (A): -1.922 0.125 0.216 0.225 0.336 -0.276 RESID 147 (L): -0.816 -0.102 0.761 0.321 1.337 0.033 RESID 148 (D): 1.941 0.277 0.844 0.340 -0.105 0.483 RESID 149 (N): 0.182 0.080 -0.042 -0.064 0.079 -0.143 RESID 150 (L): -0.639 0.144 -1.236 0.935 0.083 -0.197 RESID 151 (M): -2.894 0.547 0.961 -0.610 -0.273 0.476 RESID 152 (I): 1.099 0.036 0.328 1.151 2.315 -0.329 RESID 153 (K): -0.127 0.091 0.024 1.777 1.403 -0.425 RESID 154 (V): -0.721 0.007 -0.159 0.490 1.055 0.448 RESID 155 (Y): -0.801 0.122 0.791 2.292 0.795 -0.107 RESID 156 (E): -0.783 -0.020 0.185 0.132 0.654 -0.266 RESID 157 (I): 0.977 0.124 -0.420 -0.142 0.980 -0.154 RESID 158 (T): -1.338 0.005 -0.635 -0.900 0.572 -0.456 RESID 159 (K): 2.148 0.039 -0.271 0.046 -0.140 -0.531 RESID 160 (G): -0.404 ----- 0.240 0.517 ----- 0.047 RESID 161 (T): -0.269 -0.178 2.046 0.849 -1.098 0.321 RESID 162 (V): 1.783 -0.128 1.010 0.477 1.038 -0.288 RESID 163 (E): -2.126 -0.230 0.336 2.852 -0.886 -0.260 RESID 164 (S): -1.760 -0.155 1.108 0.079 1.596 -0.240 RESID 165 (S): ----- ----- 1.356 0.298 -0.886 ----- RESID 166 (A): -2.215 -0.119 0.727 1.269 0.985 -0.303 RESID 167 (Q): -5.923 0.075 -0.121 -0.340 -0.605 -0.139 RESID 168 (G): 3.595 ----- 0.248 0.702 ----- -0.338 RESID 169 (T): -1.049 -0.067 2.670 1.308 0.120 0.374 RESID 170 (D): 4.001 -0.174 1.139 1.263 -0.231 -0.146 RESID 171 (S): -0.247 -0.023 -0.856 1.511 0.193 -0.002 RESID 172 (E): -2.261 -0.013 0.580 0.405 -0.125 -0.235 RESID 173 (E): 1.090 -0.075 0.150 0.948 0.791 0.734 RESID 174 (L): 1.306 0.146 0.110 0.259 -0.654 0.629 RESID 175 (K): 0.851 -0.196 -0.273 1.626 0.722 -0.133 RESID 176 (T): -3.850 -0.243 -0.214 0.542 1.054 -0.293 RESID 177 (L): 2.489 -0.394 -1.060 0.637 1.767 -0.683 RESID 178 (L): -2.867 -0.068 -0.102 0.176 0.841 0.319 RESID 179 (L): -1.653 -0.195 -0.160 1.145 1.241 -0.554 RESID 180 (K): 1.003 0.121 -0.615 -0.849 -0.556 -0.714 RESID 181 (F): -0.803 0.494 0.529 -3.306 -0.550 0.179 RESID 182 (S): -1.718 -0.208 0.187 -0.457 0.754 -0.138 RESID 183 (E): -0.238 -0.022 1.157 0.568 0.794 -0.241 RESID 184 (D): 0.639 0.082 1.146 0.248 -0.218 0.532 RESID 185 (L): -0.035 0.187 0.490 0.303 0.547 0.210 RESID 186 (K): 0.659 0.280 0.240 0.046 0.160 -0.112 RESID 187 (A): -1.235 0.089 0.660 -0.136 0.380 -0.059 RESID 188 (E): -0.668 0.107 0.207 0.207 0.577 -0.388 RESID 189 (Q): -3.808 0.375 1.299 0.788 1.181 0.047 RESID 190 (E): -1.101 0.267 -0.749 -0.040 0.903 0.032 RESID 191 (L): -3.507 0.147 0.200 -1.196 0.661 -0.460 RESID 192 (H): -2.309 0.627 -1.433 -3.169 0.526 -1.104 RESID 193 (S): 0.559 0.142 ----- -1.829 1.464 -0.451 RESID 194 (E): ----- ----- -1.939 -1.212 0.259 ----- RESID 195 (A): 0.234 0.105 -0.596 -1.163 0.689 0.394 RESID 196 (K): 0.237 -0.092 1.016 1.604 -0.941 -0.145 RESID 197 (G): 0.869 ----- 0.606 1.303 ----- 0.686 RESID 198 (G): -2.010 ----- -0.509 -0.159 ----- -0.561 RESID 199 (E): 0.052 -0.032 -0.008 1.090 1.542 -0.072 RESID 200 (A): 0.129 -0.009 0.769 0.370 0.202 0.653 RESID 201 (L): -0.138 0.162 0.910 -0.481 0.241 -0.381 RESID 202 (L): 1.756 -0.002 0.322 1.180 0.410 0.151 RESID 203 (S): -1.306 0.055 0.469 0.404 0.166 -0.055 RESID 204 (S): -0.755 -0.192 0.837 0.777 0.619 -0.348 RESID 205 (M): 2.525 -0.003 -0.432 0.739 1.352 -0.083 RESID 206 (K): 1.398 -0.314 -0.526 0.609 -0.147 0.592 RESID 207 (T): 0.254 0.053 -0.130 0.358 0.890 -0.274 RESID 208 (Q): -0.355 0.019 0.765 0.096 0.126 -0.568 RESID 209 (H): 2.622 -0.451 -0.983 1.156 -0.819 0.753 RESID 210 (D): 0.516 -0.121 1.001 -0.757 -0.112 -0.181 RESID 211 (E): -2.264 -0.106 0.192 -0.069 -0.287 0.036 RESID 212 (L): 1.958 -0.014 0.111 0.254 0.985 -0.318 RESID 213 (L): -0.501 0.424 0.471 0.739 0.035 0.138 RESID 214 (K): -2.689 -0.134 1.056 1.259 0.460 -0.529 RESID 215 (K): 0.882 -0.008 1.202 0.861 0.733 -0.280 RESID 216 (F): -0.372 -0.114 0.938 0.969 1.181 -0.337 RESID 217 (A): -1.366 -0.111 -0.488 0.620 -1.185 -0.166 RESID 218 (A): -2.228 0.010 0.065 -0.734 0.046 -0.454 RESID 219 (L): -1.312 -0.191 0.815 1.381 -0.815 -0.739 RESID 220 (T): -5.213 -0.117 0.150 -0.388 1.815 -0.151 RESID 221 (P): ----- 0.151 0.306 0.591 1.688 ----- RESID 222 (T): 1.980 -0.063 0.194 2.219 1.851 0.133 RESID 223 (F): -0.313 0.207 -2.493 -0.319 1.042 1.774 RESID 224 (L): 1.610 0.253 -2.622 -0.601 3.743 -0.161 RESID 225 (T): -0.551 0.233 1.284 -1.108 3.281 0.938 RESID 226 (S): -1.239 ----- 1.594 0.464 2.151 0.410 RESID 227 (E): -1.553 0.142 0.029 0.449 -0.038 -0.622 RESID 228 (D): -2.193 0.153 -0.253 0.118 2.612 -0.750 RESID 229 (I): -7.125 0.216 -4.019 -1.433 0.405 -0.395 RESID 230 (S): -2.407 0.633 1.990 0.338 4.029 -0.841 RESID 231 (G): ----- ----- 0.147 0.712 ----- ----- RESID 232 (Y): -3.344 -0.075 -0.858 -0.156 -0.054 0.012 RESID 233 (L): -1.925 -0.093 -1.044 1.674 -2.156 0.218 RESID 234 (T): 1.937 0.441 -0.769 -0.991 1.325 -0.370 RESID 235 (V): 2.404 -0.222 -0.861 0.639 2.857 0.028 RESID 236 (P): ----- -0.289 -1.689 0.907 -0.759 ----- RESID 237 (E): -4.999 0.375 -1.406 -0.937 2.230 -0.360 RESID 238 (Y): -1.952 -0.291 0.580 3.117 -0.435 0.312 RESID 239 (G): -0.801 ----- 0.047 0.738 ----- -0.009 RESID 240 (A): -1.202 -0.622 -2.197 0.815 0.477 -0.871 RESID 241 (P): ----- 1.103 1.486 -0.647 0.626 ----- RESID 242 (M): -6.230 -0.118 -0.113 0.441 -1.466 0.360 RESID 243 (N): -2.270 0.083 -1.141 0.550 0.611 -0.355 RESID 244 (A): 2.928 ----- 2.937 0.238 0.289 3.481 RESID 245 (A): 4.948 -0.129 1.111 0.514 -0.206 2.204 RESID 246 (K): 0.641 -0.240 2.244 0.619 -1.044 0.702 RESID 247 (W): -0.419 0.273 -1.273 0.140 -0.057 -0.081 RESID 248 (A): -1.288 0.746 2.422 -0.949 0.663 -0.488 RESID 249 (K): -3.316 -0.058 0.442 -0.742 -0.073 -0.922 RESID 250 (V): 5.825 -0.336 0.587 0.567 -0.561 -0.942 RESID 251 (E): -0.321 -0.603 0.528 0.778 -0.798 -0.632 RESID 252 (G): -3.989 ----- 0.477 0.269 ----- -0.264 RESID 253 (M): 1.517 0.180 0.956 -0.044 1.446 0.083 RESID 254 (I): 0.274 -0.059 -0.962 1.899 1.708 0.124 RESID 255 (H): -0.063 -0.208 -1.185 0.525 1.989 0.098 RESID 256 (G): -3.655 ----- 0.058 0.156 ----- -0.399 RESID 257 (K): -2.261 -0.030 0.039 -1.294 -0.113 -0.560 RESID 258 (L): 1.127 -0.174 -1.673 0.657 1.809 -0.330 RESID 259 (E): -2.750 0.118 -0.408 -1.795 -0.181 -0.397 RESID 260 (S): 1.059 0.072 -1.986 0.290 1.022 -0.051 RESID 261 (S): ----- ----- 1.111 1.378 1.430 ----- RESID 262 (E): -0.297 0.228 -1.347 -0.681 0.302 0.441 RESID 263 (V): -1.280 -0.133 0.278 1.085 0.207 -0.107 RESID 264 (P): ----- 0.185 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.605 -1.225 0.163 ----- RESID 267 (L): -0.245 0.252 -0.264 0.669 0.759 -0.487 RESID 268 (K): -2.201 -0.268 0.061 3.061 0.555 0.120 RESID 269 (A): -1.236 0.081 1.080 0.150 0.387 -0.265 RESID 270 (L): 0.456 0.159 -0.221 0.219 1.031 -0.613 RESID 271 (V): -1.078 0.068 -0.760 0.728 0.206 0.246 RESID 272 (A): 0.282 -0.114 -0.927 0.696 0.159 -0.187 RESID 273 (E): -1.829 -0.036 -0.485 0.829 0.335 -0.448 RESID 274 (L): -1.098 0.010 -0.052 0.966 1.513 0.224 RESID 275 (I): -3.432 -0.028 0.482 0.212 1.040 0.298 RESID 276 (E): 0.170 -0.083 -0.594 1.164 1.305 -0.044 RESID 277 (L): -1.663 0.179 1.444 -0.204 1.365 0.101 RESID 278 (R): -2.966 -0.244 0.690 2.124 1.185 0.034 RESID 279 (A): -1.561 -0.088 1.667 0.547 -1.130 -0.146 RESID 280 (Q): 1.706 0.042 0.634 0.404 0.398 0.296 RESID 281 (M): 1.516 -0.528 -1.299 3.683 2.078 -0.383 RESID 282 (M): -5.032 -0.315 -0.674 1.094 1.748 -0.469 RESID 283 (A): -2.651 0.074 1.331 -0.950 -0.487 -0.598 RESID 284 (L): 2.339 -0.212 -1.654 0.656 0.494 -0.626 RESID 285 (L): -4.317 -0.064 1.652 0.321 1.070 -1.276 RESID 286 (Y): -2.501 0.205 0.477 -0.737 2.055 0.053 RESID 287 (G): -1.006 ----- ----- 1.770 ----- -0.025 RESID 289 (I): ----- 0.283 ----- 0.667 0.249 ----- RESID 290 (G): ----- ----- ----- 1.031 ----- ----- DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 203 Average Difference: 0.679 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 222 Average Difference: 0.015 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 212 Average Difference: -0.082 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 217 Average Difference: -0.362 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 199 Average Difference: -0.595 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 203 Average Difference: 0.084 +/- 0.568 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 121.899 4.701 RESID 70 (K): HA 4.360 4.360 4.131 0.229 RESID 70 (K): C 176.000 176.000 175.007 0.993 RESID 70 (K): CA 56.450 56.450 56.873 -0.423 RESID 70 (K): CB 33.850 33.850 32.526 1.324 RESID 70 (K): H 8.530 8.530 8.419 0.111 RESID 71 (T): N 111.030 111.030 115.256 -4.226 RESID 71 (T): HA 4.400 4.400 4.417 -0.017 RESID 71 (T): C 175.650 175.650 175.208 0.442 RESID 71 (T): CA 60.610 60.610 60.779 -0.169 RESID 71 (T): CB 71.520 71.520 69.911 1.609 RESID 71 (T): H 7.390 7.390 7.917 -0.527 RESID 72 (L): N 121.560 121.560 122.356 -0.796 RESID 72 (L): C 177.870 177.870 178.787 -0.917 RESID 72 (L): CA 58.480 58.480 59.176 -0.696 RESID 72 (L): CB 42.180 42.180 41.529 0.651 RESID 72 (L): H 8.980 8.980 8.559 0.421 RESID 73 (D): N 115.530 115.530 117.636 -2.106 RESID 73 (D): HA 4.330 4.330 4.331 -0.001 RESID 73 (D): C 179.290 179.290 178.281 1.009 RESID 73 (D): CA 57.840 57.840 57.306 0.534 RESID 73 (D): CB 40.830 40.830 40.625 0.205 RESID 73 (D): H 8.270 8.270 8.647 -0.377 RESID 74 (V): N 122.330 122.330 119.497 2.833 RESID 74 (V): HA 3.740 3.740 3.681 0.059 RESID 74 (V): C 178.970 178.970 177.793 1.177 RESID 74 (V): CA 66.360 66.360 66.234 0.126 RESID 74 (V): CB 31.950 31.950 31.888 0.062 RESID 74 (V): H 7.400 7.400 7.176 0.224 RESID 75 (L): N 121.360 121.360 120.118 1.242 RESID 75 (L): HA 4.030 4.030 3.856 0.174 RESID 75 (L): C 179.240 179.240 178.985 0.255 RESID 75 (L): CA 58.230 58.230 58.608 -0.378 RESID 75 (L): CB 42.890 42.890 41.168 1.722 RESID 75 (L): H 8.300 8.300 8.643 -0.343 RESID 76 (R): N 117.230 117.230 119.421 -2.191 RESID 76 (R): HA 3.920 3.920 4.018 -0.098 RESID 76 (R): C 178.290 178.290 178.910 -0.620 RESID 76 (R): CA 60.770 60.770 59.783 0.987 RESID 76 (R): CB 30.210 30.210 30.033 0.177 RESID 76 (R): H 8.520 8.520 8.828 -0.308 RESID 77 (G): N 104.570 104.570 107.453 -2.883 RESID 77 (G): C 176.180 176.180 176.337 -0.157 RESID 77 (G): CA 47.170 47.170 46.923 0.247 RESID 77 (G): H 7.620 7.620 8.416 -0.796 RESID 78 (E): N 120.270 120.270 123.143 -2.873 RESID 78 (E): HA 4.270 4.270 4.055 0.215 RESID 78 (E): C 179.030 179.030 179.219 -0.189 RESID 78 (E): CA 58.870 58.870 59.198 -0.328 RESID 78 (E): CB 31.400 31.400 29.160 2.240 RESID 78 (E): H 8.100 8.100 8.303 -0.203 RESID 79 (L): N 116.000 116.000 120.092 -4.092 RESID 79 (L): HA 4.510 4.510 3.991 0.519 RESID 79 (L): C 179.630 179.630 179.076 0.554 RESID 79 (L): CA 56.690 56.690 58.137 -1.447 RESID 79 (L): CB 44.800 44.800 41.547 3.253 RESID 79 (L): H 8.230 8.230 8.499 -0.269 RESID 80 (R): N 120.020 120.020 119.629 0.391 RESID 80 (R): HA 3.750 3.750 3.871 -0.121 RESID 80 (R): C 178.490 178.490 178.705 -0.215 RESID 80 (R): CA 62.000 62.000 59.778 2.222 RESID 80 (R): CB 31.240 31.240 29.982 1.258 RESID 80 (R): H 8.210 8.210 8.577 -0.367 RESID 81 (G): N 108.090 108.090 106.666 1.424 RESID 81 (G): C 173.540 173.540 175.730 -2.190 RESID 81 (G): CA 48.000 48.000 46.807 1.193 RESID 81 (G): H 8.890 8.890 8.545 0.345 RESID 82 (Q): C 179.540 179.540 178.189 1.351 RESID 82 (Q): CA 58.710 58.710 59.130 -0.420 RESID 82 (Q): CB 29.100 29.100 28.680 0.420 RESID 83 (R): N 118.220 118.220 119.745 -1.525 RESID 83 (R): HA 3.950 3.950 4.072 -0.122 RESID 83 (R): C 177.710 177.710 178.536 -0.826 RESID 83 (R): CA 59.900 59.900 59.032 0.868 RESID 83 (R): CB 29.650 29.650 29.791 -0.141 RESID 83 (R): H 7.320 7.320 8.560 -1.240 RESID 84 (E): N 118.810 118.810 120.442 -1.632 RESID 84 (E): HA 3.850 3.850 4.137 -0.287 RESID 84 (E): C 178.750 178.750 178.645 0.105 RESID 84 (E): CA 61.010 61.010 59.696 1.315 RESID 84 (E): CB 29.410 29.410 29.519 -0.109 RESID 84 (E): H 8.450 8.450 8.547 -0.097 RESID 85 (A): N 122.790 122.790 121.968 0.822 RESID 85 (A): HA 4.190 4.190 4.125 0.065 RESID 85 (A): C 180.360 180.360 179.949 0.411 RESID 85 (A): CA 55.460 55.460 55.012 0.448 RESID 85 (A): CB 18.080 18.080 18.224 -0.144 RESID 85 (A): H 8.420 8.420 8.106 0.314 RESID 86 (F): N 119.400 119.400 119.840 -0.440 RESID 86 (F): HA 4.290 4.290 4.218 0.072 RESID 86 (F): C 177.560 177.560 177.269 0.291 RESID 86 (F): CA 61.640 61.640 61.934 -0.294 RESID 86 (F): CB 39.640 39.640 39.434 0.206 RESID 86 (F): H 7.490 7.490 8.257 -0.767 RESID 87 (L): N 117.470 117.470 120.632 -3.162 RESID 87 (L): HA 4.070 4.070 4.047 0.023 RESID 87 (L): C 178.880 178.880 178.367 0.513 RESID 87 (L): CA 57.960 57.960 58.512 -0.552 RESID 87 (L): CB 42.100 42.100 41.712 0.388 RESID 87 (L): H 8.010 8.010 8.705 -0.695 RESID 88 (S): N 113.770 113.770 114.706 -0.936 RESID 88 (S): HA 4.070 4.070 4.065 0.005 RESID 88 (S): C 175.680 175.680 176.670 -0.990 RESID 88 (S): CA 63.070 63.070 62.405 0.665 RESID 88 (S): H 8.100 8.100 8.485 -0.385 RESID 89 (E): N 120.570 120.570 122.574 -2.004 RESID 89 (E): HA 3.970 3.970 4.017 -0.047 RESID 89 (E): C 178.940 178.940 178.776 0.164 RESID 89 (E): CA 59.260 59.260 59.355 -0.095 RESID 89 (E): CB 29.330 29.330 29.401 -0.072 RESID 89 (E): H 7.400 7.400 7.836 -0.436 RESID 90 (I): N 119.350 119.350 119.053 0.297 RESID 90 (I): HA 3.690 3.690 3.931 -0.241 RESID 90 (I): C 177.230 177.230 178.413 -1.183 RESID 90 (I): CA 63.470 63.470 63.045 0.424 RESID 90 (I): CB 36.390 36.390 36.742 -0.352 RESID 90 (I): H 7.250 7.250 7.963 -0.713 RESID 91 (I): N 116.350 116.350 119.354 -3.004 RESID 91 (I): HA 3.400 3.400 3.878 -0.478 RESID 91 (I): C 176.690 176.690 177.233 -0.543 RESID 91 (I): CA 65.730 65.730 62.866 2.864 RESID 91 (I): CB 38.770 38.770 38.441 0.329 RESID 91 (I): H 7.860 7.860 8.244 -0.384 RESID 92 (K): N 116.000 116.000 119.474 -3.474 RESID 92 (K): HA 4.140 4.140 4.115 0.025 RESID 92 (K): C 176.270 176.270 177.172 -0.902 RESID 92 (K): CA 57.480 57.480 57.866 -0.386 RESID 92 (K): CB 33.300 33.300 32.991 0.309 RESID 92 (K): H 7.170 7.170 7.749 -0.579 RESID 93 (S): N 114.650 114.650 113.569 1.081 RESID 93 (S): HA 4.550 4.550 4.290 0.260 RESID 93 (S): C 173.370 173.370 173.130 0.240 RESID 93 (S): CA 57.240 57.240 59.887 -2.647 RESID 93 (S): CB 65.650 65.650 63.806 1.843 RESID 93 (S): H 7.730 7.730 7.783 -0.053 RESID 94 (D): N 121.230 121.230 116.805 4.425 RESID 94 (D): HA 4.930 4.930 4.692 0.238 RESID 94 (D): C 176.560 176.560 176.568 -0.008 RESID 94 (D): CA 54.510 54.510 55.229 -0.719 RESID 94 (D): CB 42.650 42.650 41.200 1.450 RESID 94 (D): H 8.280 8.280 8.363 -0.083 RESID 95 (G): N 109.310 109.310 108.234 1.076 RESID 95 (G): C 171.080 171.080 172.460 -1.380 RESID 95 (G): CA 42.770 42.770 43.781 -1.011 RESID 95 (G): H 8.160 8.160 7.859 0.301 RESID 97 (F): HA 5.140 5.140 4.479 0.661 RESID 97 (F): C 175.230 175.230 175.062 0.168 RESID 97 (F): CA 56.490 56.490 56.803 -0.313 RESID 97 (F): CB 41.620 41.620 42.173 -0.553 RESID 98 (T): N 112.600 112.600 115.624 -3.024 RESID 98 (T): HA 4.570 4.570 4.319 0.251 RESID 98 (T): C 176.690 176.690 175.001 1.689 RESID 98 (T): CA 60.290 60.290 60.874 -0.584 RESID 98 (T): CB 71.600 71.600 71.569 0.031 RESID 98 (T): H 8.990 8.990 8.268 0.722 RESID 99 (I): N 119.240 119.240 125.260 -6.020 RESID 99 (I): HA 3.820 3.820 3.741 0.079 RESID 99 (I): C 176.090 176.090 176.337 -0.247 RESID 99 (I): CA 60.140 60.140 63.564 -3.424 RESID 99 (I): CB 36.950 36.950 37.890 -0.940 RESID 99 (I): H 9.230 9.230 8.103 1.127 RESID 100 (L): N 119.660 119.660 119.499 0.161 RESID 100 (L): HA 4.030 4.030 3.919 0.111 RESID 100 (L): C 181.050 181.050 179.080 1.970 RESID 100 (L): CA 57.560 57.560 57.997 -0.437 RESID 100 (L): CB 40.120 40.120 41.132 -1.012 RESID 100 (L): H 7.310 7.310 8.137 -0.827 RESID 101 (Q): N 121.450 121.450 118.363 3.087 RESID 101 (Q): HA 4.250 4.250 4.370 -0.120 RESID 101 (Q): CA 59.700 59.700 59.269 0.431 RESID 101 (Q): CB 31.790 31.790 28.545 3.245 RESID 101 (Q): H 7.790 7.790 7.862 -0.072 RESID 102 (L): C 178.590 178.590 179.103 -0.513 RESID 102 (L): CA 58.630 58.630 58.251 0.380 RESID 102 (L): CB 41.310 41.310 41.539 -0.229 RESID 103 (V): N 118.520 118.520 118.523 -0.003 RESID 103 (V): HA 3.420 3.420 3.573 -0.153 RESID 103 (V): C 177.930 177.930 177.749 0.181 RESID 103 (V): CA 66.040 66.040 66.572 -0.532 RESID 103 (V): CB 31.630 31.630 30.716 0.914 RESID 103 (V): H 8.670 8.670 8.274 0.396 RESID 104 (G): N 109.430 109.430 108.513 0.917 RESID 104 (G): C 174.600 174.600 175.539 -0.939 RESID 104 (G): CA 48.040 48.040 47.130 0.910 RESID 104 (G): H 7.880 7.880 8.140 -0.260 RESID 105 (Y): N 122.270 122.270 124.158 -1.888 RESID 105 (Y): HA 3.880 3.880 4.438 -0.558 RESID 105 (Y): C 176.310 176.310 177.072 -0.762 RESID 105 (Y): CA 64.100 64.100 60.144 3.956 RESID 105 (Y): CB 38.370 38.370 38.763 -0.393 RESID 105 (Y): H 8.170 8.170 8.363 -0.193 RESID 106 (L): N 120.100 120.100 121.263 -1.163 RESID 106 (L): HA 3.740 3.740 3.796 -0.056 RESID 106 (L): C 178.280 178.280 178.498 -0.218 RESID 106 (L): CA 58.630 58.630 58.219 0.411 RESID 106 (L): CB 42.730 42.730 41.629 1.101 RESID 106 (L): H 7.610 7.610 8.429 -0.819 RESID 107 (R): N 116.670 116.670 118.877 -2.207 RESID 107 (R): HA 3.680 3.680 3.954 -0.274 RESID 107 (R): C 179.480 179.480 178.493 0.987 RESID 107 (R): CA 59.580 59.580 58.906 0.674 RESID 107 (R): CB 31.240 31.240 29.566 1.674 RESID 107 (R): H 8.240 8.240 7.829 0.411 RESID 108 (V): N 121.970 121.970 119.745 2.225 RESID 108 (V): HA 3.400 3.400 3.584 -0.184 RESID 108 (V): C 178.440 178.440 177.866 0.574 RESID 108 (V): CA 67.950 67.950 66.808 1.142 RESID 108 (V): CB 30.440 30.440 31.705 -1.265 RESID 108 (V): H 8.200 8.200 7.961 0.239 RESID 109 (V): N 108.940 108.940 116.142 -7.202 RESID 109 (V): HA 4.240 4.240 3.760 0.480 RESID 109 (V): C 175.070 175.070 177.802 -2.732 RESID 109 (V): CA 62.590 62.590 65.081 -2.491 RESID 109 (V): CB 29.650 29.650 30.138 -0.488 RESID 109 (V): H 7.760 7.760 8.071 -0.311 RESID 110 (D): N 124.670 124.670 121.301 3.369 RESID 110 (D): HA 4.620 4.620 4.260 0.360 RESID 110 (D): C 177.310 177.310 178.025 -0.715 RESID 110 (D): CA 59.980 59.980 58.346 1.634 RESID 110 (D): CB 44.950 44.950 40.869 4.081 RESID 110 (D): H 7.360 7.360 8.300 -0.940 RESID 111 (T): N 102.340 102.340 114.784 -12.444 RESID 111 (T): HA 5.100 5.100 4.085 1.015 RESID 111 (T): C 174.940 174.940 176.328 -1.388 RESID 111 (T): CA 60.650 60.650 65.023 -4.373 RESID 111 (T): CB 69.610 69.610 68.705 0.905 RESID 111 (T): H 6.380 6.380 7.864 -1.484 RESID 112 (D): N 119.750 119.750 122.254 -2.504 RESID 112 (D): HA 3.860 3.860 4.320 -0.460 RESID 112 (D): C 178.850 178.850 178.236 0.614 RESID 112 (D): CA 58.230 58.230 58.002 0.228 RESID 112 (D): CB 39.400 39.400 40.629 -1.229 RESID 112 (D): H 9.050 9.050 8.297 0.753 RESID 113 (L): N 123.910 123.910 121.300 2.610 RESID 113 (L): HA 3.810 3.810 3.862 -0.052 RESID 113 (L): C 182.040 182.040 178.337 3.703 RESID 113 (L): CA 57.320 57.320 58.080 -0.760 RESID 113 (L): CB 40.750 40.750 41.653 -0.903 RESID 113 (L): H 9.710 9.710 7.861 1.849 RESID 114 (L): N 117.640 117.640 116.269 1.371 RESID 114 (L): HA 4.110 4.110 4.319 -0.209 RESID 114 (L): C 179.540 179.540 179.470 0.070 RESID 114 (L): CA 57.560 57.560 57.675 -0.115 RESID 114 (L): CB 41.470 41.470 41.203 0.267 RESID 114 (L): H 8.270 8.270 7.545 0.725 RESID 115 (L): N 116.520 116.520 118.147 -1.627 RESID 115 (L): HA 4.140 4.140 4.398 -0.258 RESID 115 (L): C 173.850 173.850 176.306 -2.456 RESID 115 (L): CA 55.420 55.420 54.264 1.156 RESID 115 (L): CB 44.720 44.720 40.988 3.732 RESID 115 (L): H 8.160 8.160 7.929 0.231 RESID 116 (K): N 114.710 114.710 116.937 -2.227 RESID 116 (K): HA 3.810 3.810 3.907 -0.097 RESID 116 (K): C 176.510 176.510 175.945 0.565 RESID 116 (K): CA 57.200 57.200 57.110 0.090 RESID 116 (K): CB 29.020 29.020 29.265 -0.245 RESID 116 (K): H 7.580 7.580 7.844 -0.264 RESID 117 (V): N 119.050 119.050 118.117 0.933 RESID 117 (V): HA 3.610 3.610 3.967 -0.357 RESID 117 (V): C 175.860 175.860 176.130 -0.270 RESID 117 (V): CA 63.510 63.510 62.072 1.438 RESID 117 (V): CB 32.350 32.350 32.833 -0.483 RESID 117 (V): H 7.980 7.980 7.914 0.066 RESID 118 (D): N 126.900 126.900 122.130 4.770 RESID 118 (D): HA 4.250 4.250 4.503 -0.253 RESID 118 (D): C 177.700 177.700 177.525 0.175 RESID 118 (D): CA 56.050 56.050 55.666 0.384 RESID 118 (D): CB 42.580 42.580 41.193 1.387 RESID 118 (D): H 8.930 8.930 8.533 0.397 RESID 119 (S): N 124.790 124.790 120.866 3.924 RESID 119 (S): HA 4.070 4.070 4.159 -0.089 RESID 119 (S): C 177.220 177.220 176.130 1.090 RESID 119 (S): CA 61.640 61.640 61.907 -0.267 RESID 119 (S): CB 63.510 63.510 63.203 0.307 RESID 119 (S): H 8.560 8.560 8.775 -0.215 RESID 120 (T): N 119.880 119.880 117.260 2.620 RESID 120 (T): HA 4.190 4.190 4.275 -0.085 RESID 120 (T): C 177.120 177.120 176.605 0.515 RESID 120 (T): CA 66.280 66.280 65.382 0.897 RESID 120 (T): CB 68.420 68.420 68.307 0.113 RESID 120 (T): H 8.310 8.310 8.399 -0.089 RESID 121 (K): N 122.270 122.270 122.946 -0.676 RESID 121 (K): HA 4.120 4.120 4.208 -0.088 RESID 121 (K): C 178.970 178.970 178.753 0.217 RESID 121 (K): CA 59.580 59.580 58.812 0.768 RESID 121 (K): CB 34.250 34.250 31.834 2.417 RESID 121 (K): H 7.700 7.700 7.567 0.133 RESID 122 (V): N 120.070 120.070 120.748 -0.678 RESID 122 (V): HA 3.430 3.430 3.829 -0.399 RESID 122 (V): C 179.860 179.860 177.766 2.094 RESID 122 (V): CA 68.580 68.580 65.895 2.685 RESID 122 (V): CB 32.820 32.820 31.899 0.921 RESID 122 (V): H 7.890 7.890 8.221 -0.331 RESID 123 (D): N 122.270 122.270 120.352 1.918 RESID 123 (D): HA 4.470 4.470 4.328 0.142 RESID 123 (D): C 178.630 178.630 178.274 0.356 RESID 123 (D): CA 57.800 57.800 57.796 0.004 RESID 123 (D): CB 42.020 42.020 40.886 1.134 RESID 123 (D): H 8.270 8.270 8.263 0.007 RESID 124 (E): N 119.600 119.600 119.408 0.192 RESID 124 (E): HA 3.970 3.970 4.028 -0.058 RESID 124 (E): C 179.920 179.920 179.031 0.889 RESID 124 (E): CA 60.060 60.060 59.305 0.755 RESID 124 (E): CB 29.970 29.970 29.554 0.416 RESID 124 (E): H 8.610 8.610 8.146 0.464 RESID 125 (A): N 120.070 120.070 121.078 -1.008 RESID 125 (A): HA 3.830 3.830 4.135 -0.305 RESID 125 (A): C 178.760 178.760 179.593 -0.833 RESID 125 (A): CA 55.380 55.380 54.846 0.534 RESID 125 (A): CB 20.140 20.140 18.448 1.692 RESID 125 (A): H 8.420 8.420 8.466 -0.046 RESID 126 (G): N 106.740 106.740 106.856 -0.116 RESID 126 (G): C 175.740 175.740 176.332 -0.592 RESID 126 (G): CA 47.290 47.290 47.232 0.058 RESID 126 (G): H 8.200 8.200 8.449 -0.249 RESID 127 (K): N 120.920 120.920 122.043 -1.123 RESID 127 (K): HA 3.930 3.930 4.040 -0.110 RESID 127 (K): C 180.320 180.320 179.334 0.986 RESID 127 (K): CA 60.210 60.210 58.844 1.366 RESID 127 (K): CB 32.980 32.980 31.820 1.160 RESID 127 (K): H 8.000 8.000 8.287 -0.287 RESID 128 (K): N 118.400 118.400 119.634 -1.234 RESID 128 (K): HA 4.170 4.170 4.142 0.028 RESID 128 (K): C 180.030 180.030 179.188 0.842 RESID 128 (K): CA 58.750 58.750 59.167 -0.417 RESID 128 (K): CB 32.270 32.270 31.917 0.353 RESID 128 (K): H 7.170 7.170 7.986 -0.816 RESID 129 (V): N 121.050 121.050 120.125 0.925 RESID 129 (V): HA 3.280 3.280 3.194 0.086 RESID 129 (V): C 177.120 177.120 177.632 -0.512 RESID 129 (V): CA 67.350 67.350 66.742 0.608 RESID 129 (V): CB 31.630 31.630 30.861 0.769 RESID 129 (V): H 7.980 7.980 8.092 -0.112 RESID 130 (K): N 120.040 120.040 120.138 -0.098 RESID 130 (K): HA 3.700 3.700 3.959 -0.259 RESID 130 (K): C 178.550 178.550 179.040 -0.490 RESID 130 (K): CA 60.330 60.330 59.822 0.508 RESID 130 (K): CB 33.770 33.770 32.390 1.380 RESID 130 (K): H 8.910 8.910 8.372 0.538 RESID 131 (A): N 119.570 119.570 122.494 -2.924 RESID 131 (A): HA 4.220 4.220 4.053 0.167 RESID 131 (A): C 180.520 180.520 179.381 1.139 RESID 131 (A): CA 55.220 55.220 55.252 -0.031 RESID 131 (A): CB 18.470 18.470 17.829 0.641 RESID 131 (A): H 7.920 7.920 8.408 -0.488 RESID 132 (Y): N 120.510 120.510 120.437 0.073 RESID 132 (Y): HA 4.460 4.460 4.205 0.255 RESID 132 (Y): C 176.510 176.510 177.984 -1.474 RESID 132 (Y): CA 61.640 61.640 61.835 -0.195 RESID 132 (Y): CB 38.690 38.690 38.537 0.153 RESID 132 (Y): H 7.930 7.930 8.088 -0.158 RESID 133 (L): N 117.290 117.290 118.604 -1.314 RESID 133 (L): HA 3.840 3.840 3.488 0.352 RESID 133 (L): C 178.610 178.610 179.183 -0.573 RESID 133 (L): CA 57.720 57.720 57.936 -0.216 RESID 133 (L): CB 40.430 40.430 41.571 -1.141 RESID 133 (L): H 8.240 8.240 8.420 -0.180 RESID 134 (E): N 119.140 119.140 119.255 -0.115 RESID 134 (E): HA 3.860 3.860 4.080 -0.220 RESID 134 (E): C 180.200 180.200 178.989 1.211 RESID 134 (E): CA 59.940 59.940 59.151 0.789 RESID 134 (E): CB 29.810 29.810 29.407 0.403 RESID 134 (E): H 8.370 8.370 8.642 -0.272 RESID 135 (K): N 121.390 121.390 119.567 1.823 RESID 135 (K): HA 4.000 4.000 4.041 -0.041 RESID 135 (K): C 179.080 179.080 178.719 0.361 RESID 135 (K): CA 59.620 59.620 59.032 0.588 RESID 135 (K): CB 32.270 32.270 32.532 -0.262 RESID 135 (K): H 7.820 7.820 7.813 0.007 RESID 136 (I): N 110.310 110.310 112.268 -1.958 RESID 136 (I): HA 4.300 4.300 3.951 0.349 RESID 136 (I): C 175.520 175.520 176.616 -1.096 RESID 136 (I): CA 62.430 62.430 61.996 0.434 RESID 136 (I): CB 37.980 37.980 38.316 -0.336 RESID 136 (I): H 7.380 7.380 7.639 -0.259 RESID 137 (G): N 106.680 106.680 107.411 -0.731 RESID 137 (G): C 174.160 174.160 173.998 0.162 RESID 137 (G): CA 45.470 45.470 44.405 1.065 RESID 137 (G): H 7.470 7.470 7.965 -0.495 RESID 138 (I): N 124.310 124.310 122.592 1.718 RESID 138 (I): HA 4.200 4.200 4.160 0.040 RESID 138 (I): C 174.190 174.190 174.906 -0.716 RESID 138 (I): CA 59.380 59.380 59.336 0.044 RESID 138 (I): CB 37.340 37.340 37.088 0.252 RESID 138 (I): H 8.530 8.530 8.300 0.230 RESID 139 (R): N 125.490 125.490 125.310 0.180 RESID 139 (R): HA 4.620 4.620 4.378 0.242 RESID 139 (R): C 175.750 175.750 175.480 0.270 RESID 139 (R): CA 54.660 54.660 55.233 -0.572 RESID 139 (R): CB 33.140 33.140 32.178 0.962 RESID 139 (R): H 8.240 8.240 8.476 -0.236 RESID 140 (G): N 104.750 104.750 106.476 -1.726 RESID 140 (G): C 172.920 172.920 171.722 1.198 RESID 140 (G): CA 45.430 45.430 45.012 0.418 RESID 140 (G): H 7.900 7.900 8.196 -0.296 RESID 141 (D): HA 4.510 4.510 4.753 -0.243 RESID 141 (D): C 175.060 175.060 175.406 -0.346 RESID 141 (D): CA 56.170 56.170 54.821 1.349 RESID 141 (D): CB 40.830 40.830 42.447 -1.617 RESID 142 (S): N 110.240 110.240 112.396 -2.156 RESID 142 (S): HA 4.740 4.740 4.762 -0.022 RESID 142 (S): C 175.110 175.110 174.647 0.463 RESID 142 (S): CA 55.700 55.700 55.287 0.413 RESID 142 (S): CB 67.390 67.390 65.105 2.285 RESID 142 (S): H 7.560 7.560 7.481 0.079 RESID 143 (V): N 122.950 122.950 124.368 -1.418 RESID 143 (V): HA 3.730 3.730 3.824 -0.094 RESID 143 (V): C 176.230 176.230 177.152 -0.922 RESID 143 (V): CA 66.640 66.640 65.353 1.287 RESID 143 (V): CB 31.240 31.240 32.074 -0.834 RESID 143 (V): H 9.470 9.470 8.966 0.504 RESID 144 (E): N 121.390 121.390 119.613 1.777 RESID 144 (E): HA 3.640 3.640 3.983 -0.343 RESID 144 (E): C 176.880 176.880 178.678 -1.798 RESID 144 (E): CA 63.310 63.310 59.761 3.549 RESID 144 (E): CB 28.070 28.070 29.064 -0.994 RESID 144 (E): H 9.640 9.640 7.892 1.748 RESID 145 (A): N 118.770 118.770 121.619 -2.849 RESID 145 (A): HA 4.260 4.260 4.297 -0.037 RESID 145 (A): C 180.350 180.350 179.563 0.787 RESID 145 (A): CA 54.780 54.780 54.392 0.388 RESID 145 (A): CB 19.190 19.190 18.077 1.113 RESID 145 (A): H 7.860 7.860 7.547 0.313 RESID 146 (A): N 120.920 120.920 123.009 -2.089 RESID 146 (A): HA 4.140 4.140 4.077 0.063 RESID 146 (A): C 179.150 179.150 179.333 -0.183 RESID 146 (A): CA 55.260 55.260 54.827 0.433 RESID 146 (A): CB 18.790 18.790 18.618 0.172 RESID 146 (A): H 8.110 8.110 8.359 -0.249 RESID 147 (L): N 118.810 118.810 119.160 -0.350 RESID 147 (L): HA 3.880 3.880 4.003 -0.123 RESID 147 (L): C 179.080 179.080 178.842 0.238 RESID 147 (L): CA 58.390 58.390 58.046 0.344 RESID 147 (L): CB 42.260 42.260 41.294 0.966 RESID 147 (L): H 8.360 8.360 8.518 -0.158 RESID 148 (D): N 121.620 121.620 119.469 2.151 RESID 148 (D): HA 4.520 4.520 4.212 0.308 RESID 148 (D): C 178.800 178.800 178.524 0.276 RESID 148 (D): CA 58.390 58.390 57.892 0.499 RESID 148 (D): CB 40.750 40.750 40.879 -0.129 RESID 148 (D): H 8.770 8.770 8.288 0.482 RESID 149 (N): N 118.630 118.630 118.224 0.406 RESID 149 (N): HA 4.570 4.570 4.543 0.027 RESID 149 (N): C 177.970 177.970 177.948 0.022 RESID 149 (N): CA 56.010 56.010 55.904 0.106 RESID 149 (N): CB 38.610 38.610 38.523 0.087 RESID 149 (N): H 7.960 7.960 7.863 0.097 RESID 150 (L): N 120.030 120.030 120.937 -0.907 RESID 150 (L): HA 4.060 4.060 3.921 0.139 RESID 150 (L): C 177.790 177.790 179.141 -1.351 RESID 150 (L): CA 58.870 58.870 58.038 0.832 RESID 150 (L): CB 41.860 41.860 41.759 0.101 RESID 150 (L): H 8.230 8.230 8.391 -0.161 RESID 151 (M): N 115.820 115.820 118.059 -2.239 RESID 151 (M): HA 4.390 4.390 4.206 0.184 RESID 151 (M): C 179.760 179.760 178.993 0.767 RESID 151 (M): CA 57.400 57.400 58.041 -0.641 RESID 151 (M): CB 31.080 31.080 31.489 -0.409 RESID 151 (M): H 8.800 8.800 8.382 0.418 RESID 152 (I): N 120.330 120.330 120.617 -0.287 RESID 152 (I): HA 3.840 3.840 3.568 0.272 RESID 152 (I): C 178.660 178.660 178.155 0.505 RESID 152 (I): CA 65.800 65.800 65.813 -0.013 RESID 152 (I): CB 38.450 38.450 37.307 1.143 RESID 152 (I): H 8.540 8.540 8.474 0.066 RESID 153 (K): N 118.930 118.930 119.447 -0.517 RESID 153 (K): HA 4.200 4.200 4.250 -0.050 RESID 153 (K): C 179.650 179.650 179.575 0.075 RESID 153 (K): CA 59.980 59.980 58.805 1.175 RESID 153 (K): CB 33.540 33.540 31.972 1.568 RESID 153 (K): H 7.510 7.510 8.193 -0.683 RESID 154 (V): N 119.810 119.810 119.641 0.169 RESID 154 (V): HA 3.630 3.630 3.701 -0.071 RESID 154 (V): C 178.350 178.350 178.099 0.251 RESID 154 (V): CA 67.230 67.230 66.038 1.192 RESID 154 (V): CB 32.740 32.740 31.316 1.424 RESID 154 (V): H 8.740 8.740 8.385 0.355 RESID 155 (Y): N 118.370 118.370 118.456 -0.086 RESID 155 (Y): HA 4.270 4.270 4.351 -0.081 RESID 155 (Y): C 178.580 178.580 178.558 0.022 RESID 155 (Y): CA 62.910 62.910 60.505 2.405 RESID 155 (Y): CB 37.980 37.980 37.242 0.738 RESID 155 (Y): H 8.520 8.520 8.331 0.189 RESID 156 (E): N 119.900 119.900 121.422 -1.522 RESID 156 (E): HA 4.180 4.180 4.028 0.152 RESID 156 (E): C 179.270 179.270 179.080 0.190 RESID 156 (E): CA 59.380 59.380 59.885 -0.505 RESID 156 (E): CB 30.210 30.210 29.466 0.744 RESID 156 (E): H 8.250 8.250 8.633 -0.383 RESID 157 (I): N 119.510 119.510 118.560 0.950 RESID 157 (I): HA 4.080 4.080 3.926 0.154 RESID 157 (I): C 177.890 177.890 178.243 -0.353 RESID 157 (I): CA 63.310 63.310 63.039 0.271 RESID 157 (I): CB 38.210 38.210 37.122 1.088 RESID 157 (I): H 7.630 7.630 7.759 -0.129 RESID 158 (T): N 114.240 114.240 115.752 -1.512 RESID 158 (T): HA 4.130 4.130 3.989 0.141 RESID 158 (T): C 175.530 175.530 176.339 -0.809 RESID 158 (T): CA 64.460 64.460 65.733 -1.273 RESID 158 (T): CB 69.610 69.610 68.922 0.688 RESID 158 (T): H 7.770 7.770 7.969 -0.199 RESID 159 (K): N 120.280 120.280 118.333 1.947 RESID 159 (K): HA 4.310 4.310 4.329 -0.019 RESID 159 (K): C 177.420 177.420 177.349 0.071 RESID 159 (K): CA 57.400 57.400 57.060 0.340 RESID 159 (K): CB 33.220 33.220 33.457 -0.237 RESID 159 (K): H 7.890 7.890 8.344 -0.454 RESID 160 (G): N 107.910 107.910 106.896 1.014 RESID 160 (G): C 174.430 174.430 174.025 0.405 RESID 160 (G): CA 45.980 45.980 45.376 0.604 RESID 160 (G): H 7.930 7.930 8.150 -0.220 RESID 161 (T): N 113.570 113.570 115.775 -2.205 RESID 161 (T): HA 4.390 4.390 4.633 -0.243 RESID 161 (T): C 174.790 174.790 173.062 1.728 RESID 161 (T): CA 61.960 61.960 61.980 -0.020 RESID 161 (T): CB 70.010 70.010 70.948 -0.938 RESID 161 (T): H 7.970 7.970 7.921 0.049 RESID 162 (V): N 121.980 121.980 124.171 -2.191 RESID 162 (V): HA 4.120 4.120 4.203 -0.083 RESID 162 (V): C 176.300 176.300 174.410 1.890 RESID 162 (V): CA 62.830 62.830 61.358 1.472 RESID 162 (V): CB 33.060 33.060 34.276 -1.216 RESID 162 (V): H 8.130 8.130 8.143 -0.013 RESID 163 (E): N 124.140 124.140 126.706 -2.566 RESID 163 (E): HA 4.310 4.310 4.575 -0.265 RESID 163 (E): C 176.870 176.870 176.062 0.808 RESID 163 (E): CA 57.080 57.080 56.205 0.875 RESID 163 (E): CB 30.440 30.440 30.499 -0.059 RESID 163 (E): H 8.490 8.490 8.572 -0.082 RESID 164 (S): N 116.800 116.800 120.146 -3.346 RESID 164 (S): HA 4.430 4.430 4.598 -0.168 RESID 164 (S): C 174.940 174.940 174.765 0.175 RESID 164 (S): CA 59.070 59.070 57.869 1.201 RESID 164 (S): CB 64.220 64.220 62.848 1.372 RESID 164 (S): H 8.300 8.300 8.677 -0.377 RESID 165 (S): C 174.660 174.660 174.741 -0.081 RESID 165 (S): CA 58.870 58.870 59.217 -0.347 RESID 165 (S): CB 64.060 64.060 63.272 0.788 RESID 166 (A): N 125.490 125.490 124.275 1.215 RESID 166 (A): HA 4.350 4.350 4.477 -0.127 RESID 166 (A): C 177.780 177.780 176.163 1.617 RESID 166 (A): CA 53.000 53.000 51.128 1.872 RESID 166 (A): CB 19.340 19.340 19.880 -0.540 RESID 166 (A): H 8.180 8.180 7.351 0.829 RESID 167 (Q): N 118.690 118.690 120.688 -1.998 RESID 167 (Q): HA 4.340 4.340 4.177 0.163 RESID 167 (Q): C 176.680 176.680 175.354 1.326 RESID 167 (Q): CA 56.250 56.250 55.998 0.252 RESID 167 (Q): CB 29.650 29.650 28.256 1.394 RESID 167 (Q): H 8.170 8.170 8.605 -0.435 RESID 168 (G): N 109.670 109.670 113.082 -3.412 RESID 168 (G): C 174.460 174.460 173.440 1.020 RESID 168 (G): CA 45.670 45.670 45.022 0.648 RESID 168 (G): H 8.250 8.250 7.810 0.440 RESID 169 (T): N 112.660 112.660 114.896 -2.236 RESID 169 (T): HA 4.360 4.360 4.365 -0.005 RESID 169 (T): C 174.720 174.720 174.101 0.619 RESID 169 (T): CA 62.080 62.080 61.433 0.647 RESID 169 (T): CB 69.930 69.930 68.313 1.617 RESID 169 (T): H 8.070 8.070 7.822 0.248 RESID 170 (D): N 123.090 123.090 124.675 -1.585 RESID 170 (D): HA 4.700 4.700 4.810 -0.110 RESID 170 (D): C 176.130 176.130 175.669 0.461 RESID 170 (D): CA 54.780 54.780 53.314 1.466 RESID 170 (D): CB 42.260 42.260 42.251 0.009 RESID 170 (D): H 8.170 8.170 7.749 0.421 RESID 171 (S): N 117.110 117.110 112.551 4.559 RESID 171 (S): HA 4.430 4.430 4.547 -0.117 RESID 171 (S): C 174.770 174.770 174.702 0.068 RESID 171 (S): CA 57.960 57.960 57.096 0.864 RESID 171 (S): CB 64.940 64.940 66.226 -1.286 RESID 171 (S): H 8.450 8.450 8.111 0.339 RESID 172 (E): N 122.970 122.970 123.185 -0.215 RESID 172 (E): HA 4.030 4.030 3.956 0.074 RESID 172 (E): C 178.860 178.860 178.400 0.460 RESID 172 (E): CA 59.700 59.700 60.253 -0.553 RESID 172 (E): CB 29.650 29.650 29.541 0.109 RESID 172 (E): H 8.830 8.830 8.979 -0.149 RESID 173 (E): N 119.750 119.750 117.143 2.607 RESID 173 (E): HA 3.980 3.980 4.041 -0.061 RESID 173 (E): C 178.920 178.920 178.900 0.020 RESID 173 (E): CA 60.060 60.060 59.164 0.896 RESID 173 (E): CB 29.730 29.730 29.199 0.531 RESID 173 (E): H 8.580 8.580 8.737 -0.157 RESID 174 (L): N 121.860 121.860 120.314 1.546 RESID 174 (L): HA 4.180 4.180 4.009 0.171 RESID 174 (L): C 178.210 178.210 178.838 -0.628 RESID 174 (L): CA 57.880 57.880 57.845 0.035 RESID 174 (L): CB 41.150 41.150 41.432 -0.282 RESID 174 (L): H 7.920 7.920 7.504 0.416 RESID 175 (K): N 118.740 118.740 119.985 -1.245 RESID 175 (K): HA 3.780 3.780 3.971 -0.191 RESID 175 (K): C 178.700 178.700 179.318 -0.618 RESID 175 (K): CA 61.170 61.170 59.365 1.805 RESID 175 (K): CB 32.430 32.430 31.625 0.805 RESID 175 (K): H 8.340 8.340 8.583 -0.243 RESID 176 (T): N 113.820 113.820 116.739 -2.919 RESID 176 (T): HA 3.840 3.840 4.041 -0.201 RESID 176 (T): C 176.620 176.620 176.473 0.147 RESID 176 (T): CA 66.910 66.910 67.202 -0.292 RESID 176 (T): CB 69.610 69.610 68.606 1.004 RESID 176 (T): H 7.950 7.950 8.489 -0.539 RESID 177 (L): N 124.380 124.380 122.328 2.052 RESID 177 (L): HA 3.830 3.830 4.233 -0.403 RESID 177 (L): C 177.790 177.790 177.807 -0.017 RESID 177 (L): CA 57.990 57.990 57.568 0.422 RESID 177 (L): CB 42.580 42.580 41.581 1.000 RESID 177 (L): H 7.480 7.480 7.829 -0.349 RESID 178 (L): N 117.230 117.230 120.043 -2.813 RESID 178 (L): HA 3.840 3.840 3.860 -0.020 RESID 178 (L): C 179.540 179.540 179.188 0.352 RESID 178 (L): CA 58.390 58.390 58.051 0.339 RESID 178 (L): CB 42.340 42.340 41.345 0.995 RESID 178 (L): H 8.670 8.670 8.215 0.455 RESID 179 (L): N 119.230 119.230 121.066 -1.836 RESID 179 (L): HA 4.080 4.080 4.319 -0.239 RESID 179 (L): C 179.310 179.310 179.632 -0.322 RESID 179 (L): CA 58.390 58.390 57.253 1.137 RESID 179 (L): CB 42.020 42.020 40.682 1.338 RESID 179 (L): H 7.940 7.940 8.631 -0.691 RESID 180 (K): N 121.910 121.910 121.040 0.870 RESID 180 (K): HA 4.190 4.190 4.114 0.076 RESID 180 (K): C 178.740 178.740 179.191 -0.451 RESID 180 (K): CA 59.180 59.180 59.038 0.142 RESID 180 (K): CB 31.870 31.870 32.013 -0.143 RESID 180 (K): H 7.420 7.420 8.100 -0.680 RESID 181 (F): N 118.220 118.220 119.143 -0.923 RESID 181 (F): HA 4.750 4.750 4.248 0.502 RESID 181 (F): C 178.520 178.520 177.882 0.638 RESID 181 (F): CA 57.080 57.080 60.685 -3.605 RESID 181 (F): CB 37.980 37.980 38.465 -0.485 RESID 181 (F): H 9.000 9.000 8.703 0.297 RESID 182 (S): N 113.300 113.300 114.519 -1.219 RESID 182 (S): HA 3.930 3.930 4.120 -0.190 RESID 182 (S): C 177.080 177.080 177.208 -0.128 RESID 182 (S): CA 62.000 62.000 62.277 -0.277 RESID 182 (S): CB 63.510 63.510 62.745 0.765 RESID 182 (S): H 8.620 8.620 8.723 -0.103 RESID 183 (E): N 121.540 121.540 121.503 0.037 RESID 183 (E): HA 4.070 4.070 4.125 -0.055 RESID 183 (E): C 179.860 179.860 178.764 1.096 RESID 183 (E): CA 59.780 59.780 58.424 1.356 RESID 183 (E): CB 29.890 29.890 28.906 0.984 RESID 183 (E): H 8.250 8.250 8.338 -0.088 RESID 184 (D): N 121.740 121.740 121.661 0.079 RESID 184 (D): HA 4.510 4.510 4.366 0.144 RESID 184 (D): C 179.570 179.570 178.215 1.355 RESID 184 (D): CA 57.560 57.560 57.758 -0.198 RESID 184 (D): CB 40.990 40.990 41.142 -0.152 RESID 184 (D): H 8.840 8.840 8.490 0.350 RESID 185 (L): N 121.420 121.420 121.695 -0.275 RESID 185 (L): HA 4.130 4.130 4.016 0.114 RESID 185 (L): C 178.840 178.840 178.499 0.341 RESID 185 (L): CA 58.230 58.230 58.040 0.190 RESID 185 (L): CB 42.650 42.650 42.075 0.575 RESID 185 (L): H 8.350 8.350 8.138 0.212 RESID 186 (K): N 119.640 119.640 119.030 0.610 RESID 186 (K): HA 4.120 4.120 3.912 0.208 RESID 186 (K): C 178.820 178.820 179.022 -0.202 RESID 186 (K): CA 59.740 59.740 59.519 0.221 RESID 186 (K): CB 32.510 32.510 32.189 0.321 RESID 186 (K): H 8.220 8.220 8.335 -0.115 RESID 187 (A): N 120.160 120.160 121.166 -1.006 RESID 187 (A): HA 4.160 4.160 4.351 -0.191 RESID 187 (A): C 180.450 180.450 180.031 0.419 RESID 187 (A): CA 55.140 55.140 54.797 0.343 RESID 187 (A): CB 18.470 18.470 18.494 -0.024 RESID 187 (A): H 8.010 8.010 8.169 -0.159 RESID 188 (E): N 117.930 117.930 118.405 -0.475 RESID 188 (E): HA 4.180 4.180 3.900 0.280 RESID 188 (E): C 178.780 178.780 179.266 -0.486 RESID 188 (E): CA 58.830 58.830 59.302 -0.472 RESID 188 (E): CB 29.970 29.970 29.156 0.814 RESID 188 (E): H 7.640 7.640 8.135 -0.495 RESID 189 (Q): N 117.230 117.230 117.907 -0.677 RESID 189 (Q): HA 4.230 4.230 4.292 -0.062 RESID 189 (Q): C 179.190 179.190 178.337 0.853 RESID 189 (Q): CA 59.740 59.740 57.771 1.969 RESID 189 (Q): CB 29.650 29.650 28.807 0.843 RESID 189 (Q): H 8.280 8.280 8.554 -0.274 RESID 190 (E): N 118.340 118.340 120.931 -2.591 RESID 190 (E): HA 4.120 4.120 3.830 0.290 RESID 190 (E): C 178.210 178.210 178.588 -0.378 RESID 190 (E): CA 58.750 58.750 58.724 0.026 RESID 190 (E): CB 29.970 29.970 28.948 1.022 RESID 190 (E): H 8.250 8.250 8.117 0.133 RESID 191 (L): N 118.930 118.930 122.132 -3.202 RESID 191 (L): HA 4.090 4.090 3.760 0.330 RESID 191 (L): C 178.500 178.500 178.632 -0.132 RESID 191 (L): CA 57.000 57.000 58.295 -1.295 RESID 191 (L): CB 42.500 42.500 41.834 0.666 RESID 191 (L): H 7.530 7.530 7.966 -0.436 RESID 192 (H): N 115.650 115.650 117.121 -1.471 RESID 192 (H): HA 4.720 4.720 4.148 0.572 RESID 192 (H): C 176.090 176.090 177.920 -1.830 RESID 192 (H): CA 56.690 56.690 59.376 -2.686 RESID 192 (H): CB 30.760 30.760 29.630 1.131 RESID 192 (H): H 7.450 7.450 7.940 -0.490 RESID 193 (S): N 115.480 115.480 114.911 0.569 RESID 193 (S): HA 4.310 4.310 4.078 0.232 RESID 193 (S): CA 60.180 60.180 61.736 -1.556 RESID 193 (S): CB 64.060 64.060 62.431 1.629 RESID 193 (S): H 8.020 8.020 8.097 -0.077 RESID 194 (E): C 177.410 177.410 179.100 -1.690 RESID 194 (E): CA 57.840 57.840 59.237 -1.397 RESID 194 (E): CB 29.890 29.890 29.678 0.212 RESID 195 (A): N 122.910 122.910 122.486 0.424 RESID 195 (A): HA 4.190 4.190 4.140 0.050 RESID 195 (A): C 178.610 178.610 179.255 -0.645 RESID 195 (A): CA 53.790 53.790 54.783 -0.993 RESID 195 (A): CB 19.260 19.260 18.833 0.427 RESID 195 (A): H 8.020 8.020 7.907 0.113 RESID 196 (K): N 117.770 117.770 117.340 0.430 RESID 196 (K): HA 4.260 4.260 4.393 -0.133 RESID 196 (K): C 177.400 177.400 176.676 0.724 RESID 196 (K): CA 57.000 57.000 54.409 2.591 RESID 196 (K): CB 32.740 32.740 33.510 -0.769 RESID 196 (K): H 7.990 7.990 8.029 -0.039 RESID 197 (G): N 109.010 109.010 109.028 -0.018 RESID 197 (G): C 175.770 175.770 175.514 0.256 RESID 197 (G): CA 46.100 46.100 45.150 0.950 RESID 197 (G): H 8.220 8.220 7.606 0.614 RESID 198 (G): N 109.150 109.150 110.021 -0.871 RESID 198 (G): C 174.760 174.760 175.379 -0.619 RESID 198 (G): CA 46.930 46.930 47.265 -0.335 RESID 198 (G): H 8.210 8.210 8.880 -0.670 RESID 199 (E): N 121.560 121.560 121.645 -0.085 RESID 199 (E): HA 4.020 4.020 4.062 -0.042 RESID 199 (E): C 178.500 178.500 178.256 0.244 RESID 199 (E): CA 59.900 59.900 58.556 1.344 RESID 199 (E): CB 29.570 29.570 27.841 1.729 RESID 199 (E): H 8.510 8.510 8.695 -0.185 RESID 200 (A): N 122.390 122.390 122.412 -0.022 RESID 200 (A): HA 4.200 4.200 4.224 -0.024 RESID 200 (A): C 180.360 180.360 179.509 0.851 RESID 200 (A): CA 54.780 54.780 54.486 0.293 RESID 200 (A): CB 18.390 18.390 18.394 -0.004 RESID 200 (A): H 8.190 8.190 7.516 0.674 RESID 201 (L): N 120.800 120.800 120.872 -0.072 RESID 201 (L): HA 4.210 4.210 3.973 0.237 RESID 201 (L): C 179.270 179.270 178.565 0.705 RESID 201 (L): CA 57.680 57.680 57.894 -0.214 RESID 201 (L): CB 42.180 42.180 42.223 -0.043 RESID 201 (L): H 7.720 7.720 8.210 -0.490 RESID 202 (L): N 120.680 120.680 119.644 1.036 RESID 202 (L): HA 3.980 3.980 3.868 0.112 RESID 202 (L): C 179.030 179.030 178.352 0.678 RESID 202 (L): CA 58.430 58.430 57.885 0.545 RESID 202 (L): CB 41.620 41.620 41.388 0.232 RESID 202 (L): H 8.470 8.470 8.466 0.004 RESID 203 (S): N 113.290 113.290 114.004 -0.714 RESID 203 (S): HA 4.180 4.180 4.037 0.143 RESID 203 (S): C 177.300 177.300 176.848 0.452 RESID 203 (S): CA 62.080 62.080 61.993 0.087 RESID 203 (S): CB 63.030 63.030 62.668 0.362 RESID 203 (S): H 8.210 8.210 8.207 0.003 RESID 204 (S): N 117.500 117.500 118.047 -0.547 RESID 204 (S): HA 4.050 4.050 4.239 -0.189 RESID 204 (S): C 177.570 177.570 176.668 0.902 RESID 204 (S): CA 61.880 61.880 61.324 0.556 RESID 204 (S): CB 63.510 63.510 62.910 0.600 RESID 204 (S): H 7.730 7.730 7.984 -0.254 RESID 205 (M): N 122.500 122.500 120.316 2.184 RESID 205 (M): HA 4.140 4.140 4.373 -0.233 RESID 205 (M): C 177.680 177.680 178.227 -0.547 RESID 205 (M): CA 60.140 60.140 58.867 1.273 RESID 205 (M): CB 33.460 33.460 32.379 1.081 RESID 205 (M): H 8.170 8.170 8.369 -0.199 RESID 206 (K): N 121.410 121.410 120.040 1.370 RESID 206 (K): HA 3.750 3.750 4.039 -0.289 RESID 206 (K): C 178.780 178.780 179.189 -0.409 RESID 206 (K): CA 60.330 60.330 59.720 0.610 RESID 206 (K): CB 32.270 32.270 32.408 -0.138 RESID 206 (K): H 8.810 8.810 8.655 0.155 RESID 207 (T): N 116.580 116.580 117.156 -0.576 RESID 207 (T): HA 4.060 4.060 4.020 0.040 RESID 207 (T): C 176.730 176.730 176.978 -0.248 RESID 207 (T): CA 67.150 67.150 66.941 0.209 RESID 207 (T): CB 69.220 69.220 68.468 0.752 RESID 207 (T): H 7.930 7.930 8.051 -0.121 RESID 208 (Q): N 121.390 121.390 120.524 0.866 RESID 208 (Q): HA 4.060 4.060 4.027 0.033 RESID 208 (Q): C 178.550 178.550 178.507 0.043 RESID 208 (Q): CA 59.300 59.300 59.376 -0.076 RESID 208 (Q): CB 28.860 28.860 28.685 0.175 RESID 208 (Q): H 7.600 7.600 8.256 -0.656 RESID 209 (H): N 122.360 122.360 119.316 3.044 RESID 209 (H): HA 3.830 3.830 4.254 -0.424 RESID 209 (H): C 176.390 176.390 176.730 -0.340 RESID 209 (H): CA 61.720 61.720 60.251 1.469 RESID 209 (H): CB 29.100 29.100 30.125 -1.025 RESID 209 (H): H 8.980 8.980 8.363 0.617 RESID 210 (D): N 120.740 120.740 120.331 0.409 RESID 210 (D): HA 4.350 4.350 4.354 -0.004 RESID 210 (D): C 179.490 179.490 178.207 1.283 RESID 210 (D): CA 57.920 57.920 58.181 -0.262 RESID 210 (D): CB 40.590 40.590 40.890 -0.300 RESID 210 (D): H 8.770 8.770 8.303 0.467 RESID 211 (E): N 119.010 119.010 120.568 -1.558 RESID 211 (E): HA 3.970 3.970 3.987 -0.017 RESID 211 (E): C 179.070 179.070 179.063 0.007 RESID 211 (E): CA 59.300 59.300 59.524 -0.224 RESID 211 (E): CB 29.490 29.490 29.639 -0.148 RESID 211 (E): H 7.850 7.850 8.276 -0.426 RESID 212 (L): N 122.500 122.500 120.028 2.472 RESID 212 (L): HA 4.070 4.070 4.020 0.050 RESID 212 (L): C 179.340 179.340 179.367 -0.027 RESID 212 (L): CA 58.390 58.390 58.023 0.367 RESID 212 (L): CB 42.180 42.180 41.920 0.260 RESID 212 (L): H 8.070 8.070 7.951 0.119 RESID 213 (L): N 118.110 118.110 118.222 -0.112 RESID 213 (L): HA 4.200 4.200 3.666 0.534 RESID 213 (L): C 179.610 179.610 179.158 0.452 RESID 213 (L): CA 58.750 58.750 57.784 0.966 RESID 213 (L): CB 41.230 41.230 41.228 0.002 RESID 213 (L): H 8.370 8.370 8.227 0.143 RESID 214 (K): N 117.290 117.290 119.973 -2.683 RESID 214 (K): HA 3.830 3.830 3.859 -0.029 RESID 214 (K): C 179.900 179.900 178.836 1.064 RESID 214 (K): CA 60.330 60.330 60.148 0.182 RESID 214 (K): CB 32.350 32.350 32.284 0.066 RESID 214 (K): H 7.560 7.560 8.588 -1.028 RESID 215 (K): N 120.330 120.330 119.389 0.941 RESID 215 (K): HA 4.020 4.020 4.087 -0.067 RESID 215 (K): C 180.550 180.550 179.181 1.369 RESID 215 (K): CA 60.100 60.100 58.854 1.246 RESID 215 (K): CB 32.740 32.740 32.014 0.726 RESID 215 (K): H 7.830 7.830 7.920 -0.090 RESID 216 (F): N 117.370 117.370 117.510 -0.140 RESID 216 (F): HA 4.080 4.080 4.224 -0.144 RESID 216 (F): C 178.200 178.200 177.654 0.546 RESID 216 (F): CA 62.120 62.120 61.791 0.329 RESID 216 (F): CB 39.720 39.720 38.519 1.201 RESID 216 (F): H 8.010 8.010 8.449 -0.439 RESID 217 (A): N 118.990 118.990 121.416 -2.426 RESID 217 (A): HA 4.110 4.110 4.279 -0.169 RESID 217 (A): C 177.330 177.330 178.612 -1.282 RESID 217 (A): CA 53.750 53.750 54.255 -0.505 RESID 217 (A): CB 17.600 17.600 18.444 -0.844 RESID 217 (A): H 7.720 7.720 8.236 -0.516 RESID 218 (A): N 118.690 118.690 120.341 -1.651 RESID 218 (A): HA 4.360 4.360 4.285 0.075 RESID 218 (A): C 177.930 177.930 177.707 0.223 RESID 218 (A): CA 52.090 52.090 53.060 -0.971 RESID 218 (A): CB 19.740 19.740 19.379 0.361 RESID 218 (A): H 7.280 7.280 7.877 -0.597 RESID 219 (L): N 119.980 119.980 120.209 -0.229 RESID 219 (L): HA 4.270 4.270 4.434 -0.164 RESID 219 (L): C 176.150 176.150 175.163 0.987 RESID 219 (L): CA 56.170 56.170 54.510 1.660 RESID 219 (L): CB 42.810 42.810 43.672 -0.862 RESID 219 (L): H 7.050 7.050 7.957 -0.907 RESID 220 (T): N 112.070 112.070 113.076 -1.006 RESID 220 (T): HA 4.700 4.700 4.665 0.035 RESID 220 (T): C 173.400 173.400 173.450 -0.050 RESID 220 (T): CA 58.190 58.190 58.553 -0.363 RESID 220 (T): CB 70.960 70.960 69.055 1.905 RESID 220 (T): H 8.040 8.040 8.101 -0.061 RESID 221 (P): HA 4.710 4.710 4.604 0.106 RESID 221 (P): C 176.720 176.720 176.186 0.534 RESID 221 (P): CA 62.910 62.910 61.848 1.062 RESID 221 (P): CB 34.250 34.250 32.444 1.806 RESID 222 (T): N 120.460 120.460 116.477 3.983 RESID 222 (T): HA 4.250 4.250 4.418 -0.168 RESID 222 (T): C 175.190 175.190 174.669 0.521 RESID 222 (T): CA 64.650 64.650 63.600 1.050 RESID 222 (T): CB 70.410 70.410 68.680 1.730 RESID 222 (T): H 8.530 8.530 8.210 0.320 RESID 223 (F): N 122.260 122.260 129.473 -7.213 RESID 223 (F): HA 4.990 4.990 4.445 0.545 RESID 223 (F): C 172.560 172.560 174.828 -2.268 RESID 223 (F): CA 56.770 56.770 59.553 -2.783 RESID 223 (F): CB 40.590 40.590 40.116 0.474 RESID 223 (F): H 8.950 8.950 8.422 0.528 RESID 224 (L): N 123.440 123.440 116.750 6.690 RESID 224 (L): HA 4.670 4.670 4.587 0.083 RESID 224 (L): C 175.090 175.090 176.966 -1.876 RESID 224 (L): CA 54.030 54.030 54.292 -0.262 RESID 224 (L): CB 46.300 46.300 43.480 2.820 RESID 224 (L): H 7.210 7.210 7.775 -0.565 RESID 225 (T): N 113.010 113.010 114.868 -1.858 RESID 225 (T): HA 4.790 4.790 4.655 0.135 RESID 225 (T): C 176.130 176.130 173.803 2.327 RESID 225 (T): CA 59.860 59.860 61.332 -1.472 RESID 225 (T): CB 72.860 72.860 71.345 1.515 RESID 225 (T): H 9.200 9.200 8.433 0.767 RESID 226 (S): N 115.350 115.350 118.893 -3.543 RESID 226 (S): C 177.410 177.410 175.848 1.562 RESID 226 (S): CA 57.400 57.400 58.561 -1.161 RESID 226 (S): CB 66.200 66.200 63.683 2.517 RESID 226 (S): H 8.830 8.830 8.510 0.320 RESID 227 (E): N 121.200 121.200 123.770 -2.570 RESID 227 (E): HA 4.020 4.020 3.961 0.059 RESID 227 (E): C 177.680 177.680 177.943 -0.263 RESID 227 (E): CA 59.500 59.500 59.389 0.112 RESID 227 (E): CB 29.570 29.570 29.404 0.166 RESID 227 (E): H 8.320 8.320 9.012 -0.692 RESID 228 (D): N 115.350 115.350 117.434 -2.084 RESID 228 (D): HA 4.550 4.550 4.415 0.135 RESID 228 (D): C 177.640 177.640 177.979 -0.339 RESID 228 (D): CA 57.400 57.400 56.859 0.541 RESID 228 (D): CB 43.050 43.050 40.587 2.463 RESID 228 (D): H 7.570 7.570 8.319 -0.749 RESID 229 (I): N 108.150 108.150 115.320 -7.170 RESID 229 (I): HA 4.510 4.510 4.263 0.247 RESID 229 (I): C 173.130 173.130 176.666 -3.536 RESID 229 (I): CA 61.290 61.290 62.847 -1.557 RESID 229 (I): CB 39.400 39.400 38.588 0.812 RESID 229 (I): H 7.190 7.190 7.561 -0.371 RESID 230 (S): N 115.290 115.290 117.428 -2.138 RESID 230 (S): HA 4.760 4.760 4.724 0.036 RESID 230 (S): C 176.060 176.060 174.282 1.778 RESID 230 (S): CA 57.920 57.920 58.048 -0.128 RESID 230 (S): CB 66.120 66.120 62.017 4.103 RESID 230 (S): H 7.460 7.460 8.148 -0.688 RESID 231 (G): C 173.260 173.260 173.247 0.013 RESID 231 (G): CA 45.550 45.550 44.841 0.709 RESID 232 (Y): N 115.290 115.290 119.506 -4.216 RESID 232 (Y): HA 4.700 4.700 4.716 -0.016 RESID 232 (Y): C 172.820 172.820 173.633 -0.813 RESID 232 (Y): CA 55.100 55.100 55.301 -0.201 RESID 232 (Y): CB 39.800 39.800 40.113 -0.313 RESID 232 (Y): H 7.370 7.370 7.534 -0.164 RESID 233 (L): N 120.980 120.980 122.759 -1.779 RESID 233 (L): HA 4.430 4.430 4.573 -0.143 RESID 233 (L): C 176.360 176.360 177.773 -1.413 RESID 233 (L): CA 55.660 55.660 53.509 2.151 RESID 233 (L): CB 40.430 40.430 40.423 0.007 RESID 233 (L): H 8.830 8.830 8.165 0.665 RESID 234 (T): N 116.170 116.170 114.613 1.557 RESID 234 (T): HA 4.010 4.010 3.392 0.618 RESID 234 (T): C 173.070 173.070 173.981 -0.911 RESID 234 (T): CA 62.910 62.910 64.318 -1.408 RESID 234 (T): CB 70.170 70.170 68.876 1.294 RESID 234 (T): H 8.050 8.050 8.040 0.010 RESID 235 (V): N 117.640 117.640 115.140 2.500 RESID 235 (V): HA 4.210 4.210 4.324 -0.114 RESID 235 (V): C 172.330 172.330 173.972 -1.642 RESID 235 (V): CA 58.750 58.750 57.731 1.019 RESID 235 (V): CB 35.880 35.880 31.292 4.588 RESID 235 (V): H 7.160 7.160 7.396 -0.236 RESID 236 (P): HA 4.190 4.190 4.527 -0.337 RESID 236 (P): C 173.710 173.710 176.134 -2.424 RESID 236 (P): CA 62.830 62.830 61.273 1.556 RESID 236 (P): CB 32.270 32.270 33.144 -0.874 RESID 237 (E): N 113.540 113.540 119.426 -5.886 RESID 237 (E): HA 4.380 4.380 4.038 0.342 RESID 237 (E): C 176.690 176.690 177.888 -1.198 RESID 237 (E): CA 53.750 53.750 55.105 -1.355 RESID 237 (E): CB 33.220 33.220 30.951 2.269 RESID 237 (E): H 7.930 7.930 8.496 -0.566 RESID 238 (Y): N 119.400 119.400 120.103 -0.703 RESID 238 (Y): HA 4.000 4.000 4.329 -0.329 RESID 238 (Y): C 177.610 177.610 176.099 1.511 RESID 238 (Y): CA 62.630 62.630 59.740 2.890 RESID 238 (Y): CB 37.740 37.740 38.344 -0.604 RESID 238 (Y): H 8.490 8.490 8.654 -0.164 RESID 239 (G): N 104.160 104.160 103.343 0.817 RESID 239 (G): C 173.350 173.350 173.064 0.286 RESID 239 (G): CA 45.270 45.270 45.125 0.145 RESID 239 (G): H 7.960 7.960 7.846 0.114 RESID 240 (A): N 121.860 121.860 124.037 -2.177 RESID 240 (A): HA 4.170 4.170 4.842 -0.672 RESID 240 (A): C 172.160 172.160 174.757 -2.597 RESID 240 (A): CA 50.110 50.110 49.072 1.038 RESID 240 (A): CB 20.930 20.930 19.505 1.425 RESID 240 (A): H 6.910 6.910 7.893 -0.983 RESID 241 (P): HA 4.550 4.550 3.431 1.119 RESID 241 (P): C 176.610 176.610 175.046 1.564 RESID 241 (P): CA 61.520 61.520 62.364 -0.844 RESID 241 (P): CB 33.300 33.300 32.228 1.072 RESID 242 (M): N 114.000 114.000 120.421 -6.421 RESID 242 (M): HA 4.390 4.390 4.589 -0.199 RESID 242 (M): C 173.960 173.960 174.549 -0.589 RESID 242 (M): CA 54.660 54.660 53.657 1.003 RESID 242 (M): CB 34.170 34.170 36.123 -1.953 RESID 242 (M): H 8.040 8.040 7.807 0.233 RESID 243 (N): N 119.570 119.570 122.347 -2.777 RESID 243 (N): HA 4.940 4.940 4.781 0.159 RESID 243 (N): C 174.320 174.320 175.157 -0.837 RESID 243 (N): CA 53.080 53.080 51.971 1.109 RESID 243 (N): CB 38.850 38.850 39.337 -0.487 RESID 243 (N): H 7.960 7.960 8.611 -0.651 RESID 244 (A): N 132.250 132.250 128.950 3.300 RESID 244 (A): C 181.580 181.580 178.581 2.999 RESID 244 (A): CA 55.770 55.770 55.288 0.482 RESID 244 (A): CB 19.030 19.030 18.708 0.322 RESID 244 (A): H 12.110 12.110 8.445 3.665 RESID 245 (A): N 125.780 125.780 121.581 4.199 RESID 245 (A): HA 3.870 3.870 3.957 -0.087 RESID 245 (A): C 180.640 180.640 179.623 1.017 RESID 245 (A): CA 55.660 55.660 55.178 0.482 RESID 245 (A): CB 17.840 17.840 17.713 0.127 RESID 245 (A): H 10.240 10.240 8.098 2.142 RESID 246 (K): N 119.810 119.810 119.082 0.728 RESID 246 (K): HA 3.830 3.830 4.037 -0.207 RESID 246 (K): C 180.500 180.500 178.292 2.208 RESID 246 (K): CA 59.900 59.900 59.088 0.812 RESID 246 (K): CB 31.320 31.320 32.285 -0.965 RESID 246 (K): H 8.470 8.470 7.652 0.818 RESID 247 (W): N 121.170 121.170 121.661 -0.491 RESID 247 (W): HA 4.620 4.620 4.284 0.336 RESID 247 (W): C 176.510 176.510 177.772 -1.262 RESID 247 (W): CA 59.820 59.820 59.860 -0.040 RESID 247 (W): CB 29.570 29.570 29.710 -0.141 RESID 247 (W): H 8.330 8.330 8.544 -0.214 RESID 248 (A): N 119.130 119.130 120.257 -1.127 RESID 248 (A): HA 4.540 4.540 3.738 0.802 RESID 248 (A): C 182.110 182.110 179.391 2.719 RESID 248 (A): CA 54.190 54.190 55.198 -1.008 RESID 248 (A): CB 18.710 18.710 18.149 0.561 RESID 248 (A): H 7.990 7.990 8.632 -0.642 RESID 249 (K): N 116.000 116.000 119.493 -3.493 RESID 249 (K): HA 3.970 3.970 4.050 -0.080 RESID 249 (K): C 179.380 179.380 178.780 0.600 RESID 249 (K): CA 58.710 58.710 59.429 -0.719 RESID 249 (K): CB 32.510 32.510 32.651 -0.142 RESID 249 (K): H 6.900 6.900 7.804 -0.904 RESID 250 (V): N 122.270 122.270 115.995 6.275 RESID 250 (V): HA 3.340 3.340 3.679 -0.339 RESID 250 (V): C 178.160 178.160 177.843 0.317 RESID 250 (V): CA 66.760 66.760 66.311 0.449 RESID 250 (V): CB 30.840 30.840 31.612 -0.772 RESID 250 (V): H 7.050 7.050 8.033 -0.983 RESID 251 (E): N 120.520 120.520 120.645 -0.125 RESID 251 (E): HA 3.180 3.180 3.896 -0.716 RESID 251 (E): C 179.480 179.480 178.850 0.630 RESID 251 (E): CA 60.690 60.690 59.199 1.491 RESID 251 (E): CB 28.070 28.070 28.582 -0.512 RESID 251 (E): H 8.020 8.020 8.660 -0.640 RESID 252 (G): N 102.930 102.930 107.369 -4.439 RESID 252 (G): C 176.920 176.920 176.570 0.350 RESID 252 (G): CA 47.410 47.410 47.229 0.181 RESID 252 (G): H 7.830 7.830 8.035 -0.205 RESID 253 (M): N 123.200 123.200 121.775 1.425 RESID 253 (M): HA 4.250 4.250 4.116 0.134 RESID 253 (M): C 179.370 179.370 178.688 0.682 RESID 253 (M): CA 59.300 59.300 59.369 -0.069 RESID 253 (M): CB 33.930 33.930 32.438 1.492 RESID 253 (M): H 7.890 7.890 7.834 0.056 RESID 254 (I): N 120.150 120.150 120.424 -0.274 RESID 254 (I): HA 3.560 3.560 3.509 0.051 RESID 254 (I): C 177.250 177.250 178.112 -0.862 RESID 254 (I): CA 66.520 66.520 65.657 0.863 RESID 254 (I): CB 38.290 38.290 37.486 0.804 RESID 254 (I): H 8.260 8.260 8.605 -0.345 RESID 255 (H): N 119.810 119.810 119.228 0.582 RESID 255 (H): HA 4.000 4.000 4.227 -0.227 RESID 255 (H): C 176.460 176.460 177.529 -1.069 RESID 255 (H): CA 60.330 60.330 59.731 0.599 RESID 255 (H): CB 31.630 31.630 29.544 2.086 RESID 255 (H): H 8.900 8.900 8.831 0.069 RESID 256 (G): N 103.160 103.160 106.540 -3.380 RESID 256 (G): C 176.320 176.320 175.913 0.407 RESID 256 (G): CA 46.890 46.890 46.775 0.115 RESID 256 (G): H 8.030 8.030 8.108 -0.078 RESID 257 (K): N 119.510 119.510 120.072 -0.562 RESID 257 (K): HA 4.000 4.000 4.304 -0.304 RESID 257 (K): C 178.660 178.660 178.956 -0.296 RESID 257 (K): CA 56.490 56.490 57.153 -0.663 RESID 257 (K): CB 31.550 31.550 32.546 -0.996 RESID 257 (K): H 7.120 7.120 7.869 -0.749 RESID 258 (L): N 120.570 120.570 122.374 -1.804 RESID 258 (L): HA 3.930 3.930 3.966 -0.036 RESID 258 (L): C 177.230 177.230 176.993 0.237 RESID 258 (L): CA 57.520 57.520 58.067 -0.547 RESID 258 (L): CB 42.970 42.970 42.148 0.822 RESID 258 (L): H 8.060 8.060 8.524 -0.464 RESID 259 (E): N 114.590 114.590 113.893 0.697 RESID 259 (E): HA 4.280 4.280 4.279 0.001 RESID 259 (E): C 176.230 176.230 176.539 -0.309 RESID 259 (E): CA 55.340 55.340 55.800 -0.460 RESID 259 (E): CB 29.330 29.330 29.221 0.108 RESID 259 (E): H 7.330 7.330 7.958 -0.628 RESID 260 (S): N 115.240 115.240 116.059 -0.819 RESID 260 (S): HA 4.490 4.490 4.530 -0.040 RESID 260 (S): C 173.770 173.770 174.715 -0.945 RESID 260 (S): CA 58.350 58.350 57.441 0.909 RESID 260 (S): CB 65.090 65.090 64.356 0.734 RESID 260 (S): H 7.130 7.130 7.677 -0.547 RESID 261 (S): C 174.600 174.600 174.416 0.184 RESID 261 (S): CA 59.980 59.980 58.855 1.125 RESID 261 (S): CB 63.750 63.750 62.230 1.520 RESID 262 (E): N 121.800 121.800 122.152 -0.352 RESID 262 (E): HA 4.470 4.470 4.365 0.105 RESID 262 (E): C 174.650 174.650 175.471 -0.821 RESID 262 (E): CA 55.620 55.620 55.234 0.386 RESID 262 (E): CB 30.210 30.210 29.607 0.603 RESID 262 (E): H 7.840 7.840 7.760 0.080 RESID 263 (V): N 124.080 124.080 125.898 -1.818 RESID 263 (V): HA 4.250 4.250 4.145 0.105 RESID 263 (V): C 174.460 174.460 174.127 0.333 RESID 263 (V): CA 59.820 59.820 59.406 0.414 RESID 263 (V): CB 33.620 33.620 33.160 0.459 RESID 263 (V): H 8.020 8.020 8.445 -0.425 RESID 264 (P): HA 4.520 4.520 4.399 0.121 RESID 266 (N): C 176.490 176.490 177.015 -0.525 RESID 266 (N): CA 54.780 54.780 56.357 -1.577 RESID 266 (N): CB 38.060 38.060 38.201 -0.141 RESID 267 (L): N 120.680 120.680 118.507 2.173 RESID 267 (L): HA 4.010 4.010 3.793 0.217 RESID 267 (L): C 178.050 178.050 178.436 -0.386 RESID 267 (L): CA 58.830 58.830 58.095 0.735 RESID 267 (L): CB 42.340 42.340 41.107 1.233 RESID 267 (L): H 7.660 7.660 7.848 -0.188 RESID 268 (K): N 116.740 116.740 119.607 -2.867 RESID 268 (K): HA 3.730 3.730 3.999 -0.269 RESID 268 (K): C 178.520 178.520 178.475 0.045 RESID 268 (K): CA 61.800 61.800 58.393 3.407 RESID 268 (K): CB 32.110 32.110 32.260 -0.150 RESID 268 (K): H 8.280 8.280 7.618 0.662 RESID 269 (A): N 121.270 121.270 123.360 -2.090 RESID 269 (A): HA 4.240 4.240 4.056 0.184 RESID 269 (A): C 180.890 180.890 179.298 1.592 RESID 269 (A): CA 55.180 55.180 55.045 0.135 RESID 269 (A): CB 18.470 18.470 18.405 0.065 RESID 269 (A): H 7.710 7.710 8.031 -0.321 RESID 270 (L): N 119.980 119.980 119.395 0.585 RESID 270 (L): HA 4.090 4.090 3.857 0.233 RESID 270 (L): C 179.330 179.330 179.084 0.246 RESID 270 (L): CA 58.070 58.070 57.830 0.240 RESID 270 (L): CB 42.420 42.420 41.311 1.109 RESID 270 (L): H 7.750 7.750 8.313 -0.563 RESID 271 (V): N 118.450 118.450 119.596 -1.146 RESID 271 (V): HA 3.830 3.830 3.655 0.175 RESID 271 (V): C 177.110 177.110 177.778 -0.668 RESID 271 (V): CA 67.710 67.710 67.088 0.622 RESID 271 (V): CB 31.710 31.710 31.408 0.302 RESID 271 (V): H 8.560 8.560 7.948 0.612 RESID 272 (A): N 122.560 122.560 120.888 1.672 RESID 272 (A): HA 3.880 3.880 3.963 -0.083 RESID 272 (A): C 178.700 178.700 179.788 -1.088 RESID 272 (A): CA 56.130 56.130 55.458 0.672 RESID 272 (A): CB 18.390 18.390 18.012 0.378 RESID 272 (A): H 8.120 8.120 8.120 0.000 RESID 273 (E): N 117.290 117.290 119.241 -1.951 RESID 273 (E): HA 3.990 3.990 4.056 -0.066 RESID 273 (E): C 178.630 178.630 179.154 -0.524 RESID 273 (E): CA 60.140 60.140 59.397 0.743 RESID 273 (E): CB 29.970 29.970 29.425 0.545 RESID 273 (E): H 7.670 7.670 8.161 -0.491 RESID 274 (L): N 120.450 120.450 121.562 -1.112 RESID 274 (L): HA 4.000 4.000 3.993 0.007 RESID 274 (L): C 178.400 178.400 178.869 -0.469 RESID 274 (L): CA 58.910 58.910 58.108 0.802 RESID 274 (L): CB 43.530 43.530 41.999 1.531 RESID 274 (L): H 8.420 8.420 8.427 -0.007 RESID 275 (I): N 117.580 117.580 120.330 -2.750 RESID 275 (I): HA 3.530 3.530 3.545 -0.015 RESID 275 (I): C 178.850 178.850 178.160 0.690 RESID 275 (I): CA 66.080 66.080 66.089 -0.009 RESID 275 (I): CB 38.770 38.770 37.822 0.948 RESID 275 (I): H 8.700 8.700 8.610 0.090 RESID 276 (E): N 119.100 119.100 119.868 -0.768 RESID 276 (E): HA 4.000 4.000 4.032 -0.032 RESID 276 (E): C 178.540 178.540 179.238 -0.698 RESID 276 (E): CA 60.450 60.450 59.649 0.801 RESID 276 (E): CB 30.520 30.520 29.951 0.569 RESID 276 (E): H 7.950 7.950 8.068 -0.118 RESID 277 (L): N 120.590 120.590 121.250 -0.660 RESID 277 (L): HA 4.220 4.220 4.117 0.103 RESID 277 (L): C 179.520 179.520 178.586 0.934 RESID 277 (L): CA 58.350 58.350 57.948 0.402 RESID 277 (L): CB 43.290 43.290 41.397 1.893 RESID 277 (L): H 8.550 8.550 8.460 0.090 RESID 278 (R): N 116.470 116.470 119.691 -3.221 RESID 278 (R): HA 3.740 3.740 3.937 -0.197 RESID 278 (R): C 179.190 179.190 178.641 0.549 RESID 278 (R): CA 61.680 61.680 60.113 1.567 RESID 278 (R): CB 31.400 31.400 30.381 1.020 RESID 278 (R): H 8.590 8.590 8.762 -0.172 RESID 279 (A): N 120.470 120.470 121.347 -0.877 RESID 279 (A): HA 3.910 3.910 4.036 -0.126 RESID 279 (A): C 181.350 181.350 179.824 1.526 RESID 279 (A): CA 55.700 55.700 55.100 0.600 RESID 279 (A): CB 17.280 17.280 18.008 -0.728 RESID 279 (A): H 8.050 8.050 8.179 -0.129 RESID 280 (Q): N 120.070 120.070 117.966 2.104 RESID 280 (Q): HA 4.020 4.020 3.870 0.150 RESID 280 (Q): C 179.490 179.490 178.820 0.670 RESID 280 (Q): CA 59.300 59.300 59.173 0.127 RESID 280 (Q): CB 29.180 29.180 28.698 0.482 RESID 280 (Q): H 8.300 8.300 8.033 0.267 RESID 281 (M): N 119.810 119.810 117.820 1.990 RESID 281 (M): HA 3.730 3.730 4.213 -0.483 RESID 281 (M): C 177.490 177.490 178.676 -1.186 RESID 281 (M): CA 60.690 60.690 57.996 2.694 RESID 281 (M): CB 33.930 33.930 32.425 1.504 RESID 281 (M): H 8.420 8.420 8.260 0.160 RESID 282 (M): N 114.000 114.000 119.792 -5.792 RESID 282 (M): HA 3.880 3.880 4.199 -0.319 RESID 282 (M): C 177.650 177.650 177.760 -0.110 RESID 282 (M): CA 58.670 58.670 58.925 -0.255 RESID 282 (M): CB 33.300 33.300 32.831 0.469 RESID 282 (M): H 7.890 7.890 8.383 -0.493 RESID 283 (A): N 119.970 119.970 123.187 -3.217 RESID 283 (A): HA 4.140 4.140 3.964 0.176 RESID 283 (A): C 180.580 180.580 178.914 1.666 RESID 283 (A): CA 54.110 54.110 55.210 -1.100 RESID 283 (A): CB 17.680 17.680 18.488 -0.808 RESID 283 (A): H 7.580 7.580 8.601 -1.021 RESID 284 (L): N 120.920 120.920 118.760 2.160 RESID 284 (L): HA 3.960 3.960 4.075 -0.115 RESID 284 (L): C 177.910 177.910 179.866 -1.956 RESID 284 (L): CA 57.920 57.920 57.129 0.791 RESID 284 (L): CB 42.500 42.500 41.908 0.592 RESID 284 (L): H 7.460 7.460 8.130 -0.670 RESID 285 (L): N 116.470 116.470 121.392 -4.922 RESID 285 (L): HA 3.680 3.680 3.876 -0.196 RESID 285 (L): C 178.310 178.310 177.040 1.270 RESID 285 (L): CA 57.440 57.440 57.634 -0.194 RESID 285 (L): CB 43.050 43.050 42.054 0.996 RESID 285 (L): H 6.980 6.980 7.968 -0.988 RESID 286 (Y): N 111.080 111.080 112.431 -1.351 RESID 286 (Y): HA 4.900 4.900 4.627 0.273 RESID 286 (Y): C 176.090 176.090 175.563 0.527 RESID 286 (Y): CA 56.050 56.050 57.700 -1.650 RESID 286 (Y): CB 40.910 40.910 38.453 2.458 RESID 286 (Y): H 7.660 7.660 7.879 -0.219 RESID 287 (G): N 108.260 108.260 108.167 0.093 RESID 287 (G): CA 44.320 44.320 43.499 0.820 RESID 287 (G): H 7.750 7.750 7.649 0.101 RESID 289 (I): HA 3.490 3.490 4.238 -0.748 RESID 289 (I): CA 63.580 63.580 61.318 2.263 RESID 289 (I): CB 38.280 38.280 40.412 -2.132 RESID 290 (G): CA 45.740 45.740 45.363 0.377 N HA C CA CB H RESID 71 (T): -4.226 -0.017 0.442 -0.169 1.609 -0.527 RESID 72 (L): -0.796 ----- -0.917 -0.696 0.651 0.421 RESID 73 (D): -2.106 -0.001 1.009 0.534 0.205 -0.377 RESID 74 (V): 2.833 0.059 1.177 0.126 0.062 0.224 RESID 75 (L): 1.242 0.174 0.255 -0.378 1.722 -0.343 RESID 76 (R): -2.191 -0.098 -0.620 0.987 0.177 -0.308 RESID 77 (G): -2.883 ----- -0.157 0.247 ----- -0.796 RESID 78 (E): -2.873 0.215 -0.189 -0.328 2.240 -0.203 RESID 79 (L): -4.092 0.519 0.554 -1.447 3.253 -0.269 RESID 80 (R): 0.391 -0.121 -0.215 2.222 1.258 -0.367 RESID 81 (G): 1.424 ----- -2.190 1.193 ----- 0.345 RESID 82 (Q): ----- ----- 1.351 -0.420 0.420 ----- RESID 83 (R): -1.525 -0.122 -0.826 0.868 -0.141 -1.240 RESID 84 (E): -1.632 -0.287 0.105 1.315 -0.109 -0.097 RESID 85 (A): 0.822 0.065 0.411 0.448 -0.144 0.314 RESID 86 (F): -0.440 0.072 0.291 -0.294 0.206 -0.767 RESID 87 (L): -3.162 0.023 0.513 -0.552 0.388 -0.695 RESID 88 (S): -0.936 0.005 -0.990 0.665 ----- -0.385 RESID 89 (E): -2.004 -0.047 0.164 -0.095 -0.072 -0.436 RESID 90 (I): 0.297 -0.241 -1.183 0.424 -0.352 -0.713 RESID 91 (I): -3.004 -0.478 -0.543 2.864 0.329 -0.384 RESID 92 (K): -3.474 0.025 -0.902 -0.386 0.309 -0.579 RESID 93 (S): 1.081 0.260 0.240 -2.647 1.843 -0.053 RESID 94 (D): 4.425 0.238 -0.008 -0.719 1.450 -0.083 RESID 95 (G): 1.076 ----- -1.380 -1.011 ----- 0.301 RESID 97 (F): ----- 0.661 0.168 -0.313 -0.553 ----- RESID 98 (T): -3.024 0.251 1.689 -0.584 0.031 0.722 RESID 99 (I): -6.020 0.079 -0.247 -3.424 -0.940 1.127 RESID 100 (L): 0.161 0.111 1.970 -0.437 -1.012 -0.827 RESID 101 (Q): 3.087 -0.120 ----- 0.431 3.245 -0.072 RESID 102 (L): ----- ----- -0.513 0.380 -0.229 ----- RESID 103 (V): -0.003 -0.153 0.181 -0.532 0.914 0.396 RESID 104 (G): 0.917 ----- -0.939 0.910 ----- -0.260 RESID 105 (Y): -1.888 -0.558 -0.762 3.956 -0.393 -0.193 RESID 106 (L): -1.163 -0.056 -0.218 0.411 1.101 -0.819 RESID 107 (R): -2.207 -0.274 0.987 0.674 1.674 0.411 RESID 108 (V): 2.225 -0.184 0.574 1.142 -1.265 0.239 RESID 109 (V): -7.202 0.480 -2.732 -2.491 -0.488 -0.311 RESID 110 (D): 3.369 0.360 -0.715 1.634 4.081 -0.940 RESID 111 (T): -12.444 1.015 -1.388 -4.373 0.905 -1.484 RESID 112 (D): -2.504 -0.460 0.614 0.228 -1.229 0.753 RESID 113 (L): 2.610 -0.052 3.703 -0.760 -0.903 1.849 RESID 114 (L): 1.371 -0.209 0.070 -0.115 0.267 0.725 RESID 115 (L): -1.627 -0.258 -2.456 1.156 3.732 0.231 RESID 116 (K): -2.227 -0.097 0.565 0.090 -0.245 -0.264 RESID 117 (V): 0.933 -0.357 -0.270 1.438 -0.483 0.066 RESID 118 (D): 4.770 -0.253 0.175 0.384 1.387 0.397 RESID 119 (S): 3.924 -0.089 1.090 -0.267 0.307 -0.215 RESID 120 (T): 2.620 -0.085 0.515 0.897 0.113 -0.089 RESID 121 (K): -0.676 -0.088 0.217 0.768 2.417 0.133 RESID 122 (V): -0.678 -0.399 2.094 2.685 0.921 -0.331 RESID 123 (D): 1.918 0.142 0.356 0.004 1.134 0.007 RESID 124 (E): 0.192 -0.058 0.889 0.755 0.416 0.464 RESID 125 (A): -1.008 -0.305 -0.833 0.534 1.692 -0.046 RESID 126 (G): -0.116 ----- -0.592 0.058 ----- -0.249 RESID 127 (K): -1.123 -0.110 0.986 1.366 1.160 -0.287 RESID 128 (K): -1.234 0.028 0.842 -0.417 0.353 -0.816 RESID 129 (V): 0.925 0.086 -0.512 0.608 0.769 -0.112 RESID 130 (K): -0.098 -0.259 -0.490 0.508 1.380 0.538 RESID 131 (A): -2.924 0.167 1.139 -0.031 0.641 -0.488 RESID 132 (Y): 0.073 0.255 -1.474 -0.195 0.153 -0.158 RESID 133 (L): -1.314 0.352 -0.573 -0.216 -1.141 -0.180 RESID 134 (E): -0.115 -0.220 1.211 0.789 0.403 -0.272 RESID 135 (K): 1.823 -0.041 0.361 0.588 -0.262 0.007 RESID 136 (I): -1.958 0.349 -1.096 0.434 -0.336 -0.259 RESID 137 (G): -0.731 ----- 0.162 1.065 ----- -0.495 RESID 138 (I): 1.718 0.040 -0.716 0.044 0.252 0.230 RESID 139 (R): 0.180 0.242 0.270 -0.572 0.962 -0.236 RESID 140 (G): -1.726 ----- 1.198 0.418 ----- -0.296 RESID 141 (D): ----- -0.243 -0.346 1.349 -1.617 ----- RESID 142 (S): -2.156 -0.022 0.463 0.413 2.285 0.079 RESID 143 (V): -1.418 -0.094 -0.922 1.287 -0.834 0.504 RESID 144 (E): 1.777 -0.343 -1.798 3.549 -0.994 1.748 RESID 145 (A): -2.849 -0.037 0.787 0.388 1.113 0.313 RESID 146 (A): -2.089 0.063 -0.183 0.433 0.172 -0.249 RESID 147 (L): -0.350 -0.123 0.238 0.344 0.966 -0.158 RESID 148 (D): 2.151 0.308 0.276 0.499 -0.129 0.482 RESID 149 (N): 0.406 0.027 0.022 0.106 0.087 0.097 RESID 150 (L): -0.907 0.139 -1.351 0.832 0.101 -0.161 RESID 151 (M): -2.239 0.184 0.767 -0.641 -0.409 0.418 RESID 152 (I): -0.287 0.272 0.505 -0.013 1.143 0.066 RESID 153 (K): -0.517 -0.050 0.075 1.175 1.568 -0.683 RESID 154 (V): 0.169 -0.071 0.251 1.192 1.424 0.355 RESID 155 (Y): -0.086 -0.081 0.022 2.405 0.738 0.189 RESID 156 (E): -1.522 0.152 0.190 -0.505 0.744 -0.383 RESID 157 (I): 0.950 0.154 -0.353 0.271 1.088 -0.129 RESID 158 (T): -1.512 0.141 -0.809 -1.273 0.688 -0.199 RESID 159 (K): 1.947 -0.019 0.071 0.340 -0.237 -0.454 RESID 160 (G): 1.014 ----- 0.405 0.604 ----- -0.220 RESID 161 (T): -2.205 -0.243 1.728 -0.020 -0.938 0.049 RESID 162 (V): -2.191 -0.083 1.890 1.472 -1.216 -0.013 RESID 163 (E): -2.566 -0.265 0.808 0.875 -0.059 -0.082 RESID 164 (S): -3.346 -0.168 0.175 1.201 1.372 -0.377 RESID 165 (S): ----- ----- -0.081 -0.347 0.788 ----- RESID 166 (A): 1.215 -0.127 1.617 1.872 -0.540 0.829 RESID 167 (Q): -1.998 0.163 1.326 0.252 1.394 -0.435 RESID 168 (G): -3.412 ----- 1.020 0.648 ----- 0.440 RESID 169 (T): -2.236 -0.005 0.619 0.647 1.617 0.248 RESID 170 (D): -1.585 -0.110 0.461 1.466 0.009 0.421 RESID 171 (S): 4.559 -0.117 0.068 0.864 -1.286 0.339 RESID 172 (E): -0.215 0.074 0.460 -0.553 0.109 -0.149 RESID 173 (E): 2.607 -0.061 0.020 0.896 0.531 -0.157 RESID 174 (L): 1.546 0.171 -0.628 0.035 -0.282 0.416 RESID 175 (K): -1.245 -0.191 -0.618 1.805 0.805 -0.243 RESID 176 (T): -2.919 -0.201 0.147 -0.292 1.004 -0.539 RESID 177 (L): 2.052 -0.403 -0.017 0.422 1.000 -0.349 RESID 178 (L): -2.813 -0.020 0.352 0.339 0.995 0.455 RESID 179 (L): -1.836 -0.239 -0.322 1.137 1.338 -0.691 RESID 180 (K): 0.870 0.076 -0.451 0.142 -0.143 -0.680 RESID 181 (F): -0.923 0.502 0.638 -3.605 -0.485 0.297 RESID 182 (S): -1.219 -0.190 -0.128 -0.277 0.765 -0.103 RESID 183 (E): 0.037 -0.055 1.096 1.356 0.984 -0.088 RESID 184 (D): 0.079 0.144 1.355 -0.198 -0.152 0.350 RESID 185 (L): -0.275 0.114 0.341 0.190 0.575 0.212 RESID 186 (K): 0.610 0.208 -0.202 0.221 0.321 -0.115 RESID 187 (A): -1.006 -0.191 0.419 0.343 -0.024 -0.159 RESID 188 (E): -0.475 0.280 -0.486 -0.472 0.814 -0.495 RESID 189 (Q): -0.677 -0.062 0.853 1.969 0.843 -0.274 RESID 190 (E): -2.591 0.290 -0.378 0.026 1.022 0.133 RESID 191 (L): -3.202 0.330 -0.132 -1.295 0.666 -0.436 RESID 192 (H): -1.471 0.572 -1.830 -2.686 1.131 -0.490 RESID 193 (S): 0.569 0.232 ----- -1.556 1.629 -0.077 RESID 194 (E): ----- ----- -1.690 -1.397 0.212 ----- RESID 195 (A): 0.424 0.050 -0.645 -0.993 0.427 0.113 RESID 196 (K): 0.430 -0.133 0.724 2.591 -0.769 -0.039 RESID 197 (G): -0.018 ----- 0.256 0.950 ----- 0.614 RESID 198 (G): -0.871 ----- -0.619 -0.335 ----- -0.670 RESID 199 (E): -0.085 -0.042 0.244 1.344 1.729 -0.185 RESID 200 (A): -0.022 -0.024 0.851 0.293 -0.004 0.674 RESID 201 (L): -0.072 0.237 0.705 -0.214 -0.043 -0.490 RESID 202 (L): 1.036 0.112 0.678 0.545 0.232 0.004 RESID 203 (S): -0.714 0.143 0.452 0.087 0.362 0.003 RESID 204 (S): -0.547 -0.189 0.902 0.556 0.600 -0.254 RESID 205 (M): 2.184 -0.233 -0.547 1.273 1.081 -0.199 RESID 206 (K): 1.370 -0.289 -0.409 0.610 -0.138 0.155 RESID 207 (T): -0.576 0.040 -0.248 0.209 0.752 -0.121 RESID 208 (Q): 0.866 0.033 0.043 -0.076 0.175 -0.656 RESID 209 (H): 3.044 -0.424 -0.340 1.469 -1.025 0.617 RESID 210 (D): 0.409 -0.004 1.283 -0.262 -0.300 0.467 RESID 211 (E): -1.558 -0.017 0.007 -0.224 -0.148 -0.426 RESID 212 (L): 2.472 0.050 -0.027 0.367 0.260 0.119 RESID 213 (L): -0.112 0.534 0.452 0.966 0.002 0.143 RESID 214 (K): -2.683 -0.029 1.064 0.182 0.066 -1.028 RESID 215 (K): 0.941 -0.067 1.369 1.246 0.726 -0.090 RESID 216 (F): -0.140 -0.144 0.546 0.329 1.201 -0.439 RESID 217 (A): -2.426 -0.169 -1.282 -0.505 -0.844 -0.516 RESID 218 (A): -1.651 0.075 0.223 -0.971 0.361 -0.597 RESID 219 (L): -0.229 -0.164 0.987 1.660 -0.862 -0.907 RESID 220 (T): -1.006 0.035 -0.050 -0.363 1.905 -0.061 RESID 221 (P): ----- 0.106 0.534 1.062 1.806 ----- RESID 222 (T): 3.983 -0.168 0.521 1.050 1.730 0.320 RESID 223 (F): -7.213 0.545 -2.268 -2.783 0.474 0.528 RESID 224 (L): 6.690 0.083 -1.876 -0.262 2.820 -0.565 RESID 225 (T): -1.858 0.135 2.327 -1.472 1.515 0.767 RESID 226 (S): -3.543 ----- 1.562 -1.161 2.517 0.320 RESID 227 (E): -2.570 0.059 -0.263 0.112 0.166 -0.692 RESID 228 (D): -2.084 0.135 -0.339 0.541 2.463 -0.749 RESID 229 (I): -7.170 0.247 -3.536 -1.557 0.812 -0.371 RESID 230 (S): -2.138 0.036 1.778 -0.128 4.103 -0.688 RESID 231 (G): ----- ----- 0.013 0.709 ----- ----- RESID 232 (Y): -4.216 -0.016 -0.813 -0.201 -0.313 -0.164 RESID 233 (L): -1.779 -0.143 -1.413 2.151 0.007 0.665 RESID 234 (T): 1.557 0.618 -0.911 -1.408 1.294 0.010 RESID 235 (V): 2.500 -0.114 -1.642 1.019 4.588 -0.236 RESID 236 (P): ----- -0.337 -2.424 1.556 -0.874 ----- RESID 237 (E): -5.886 0.342 -1.198 -1.355 2.269 -0.566 RESID 238 (Y): -0.703 -0.329 1.511 2.890 -0.604 -0.164 RESID 239 (G): 0.817 ----- 0.286 0.145 ----- 0.114 RESID 240 (A): -2.177 -0.672 -2.597 1.038 1.425 -0.983 RESID 241 (P): ----- 1.119 1.564 -0.844 1.072 ----- RESID 242 (M): -6.421 -0.199 -0.589 1.003 -1.953 0.233 RESID 243 (N): -2.777 0.159 -0.837 1.109 -0.487 -0.651 RESID 244 (A): 3.300 ----- 2.999 0.482 0.322 3.665 RESID 245 (A): 4.199 -0.087 1.017 0.482 0.127 2.142 RESID 246 (K): 0.728 -0.207 2.208 0.812 -0.965 0.818 RESID 247 (W): -0.491 0.336 -1.262 -0.040 -0.141 -0.214 RESID 248 (A): -1.127 0.802 2.719 -1.008 0.561 -0.642 RESID 249 (K): -3.493 -0.080 0.600 -0.719 -0.142 -0.904 RESID 250 (V): 6.275 -0.339 0.317 0.449 -0.772 -0.983 RESID 251 (E): -0.125 -0.716 0.630 1.491 -0.512 -0.640 RESID 252 (G): -4.439 ----- 0.350 0.181 ----- -0.205 RESID 253 (M): 1.425 0.134 0.682 -0.069 1.492 0.056 RESID 254 (I): -0.274 0.051 -0.862 0.863 0.804 -0.345 RESID 255 (H): 0.582 -0.227 -1.069 0.599 2.086 0.069 RESID 256 (G): -3.380 ----- 0.407 0.115 ----- -0.078 RESID 257 (K): -0.562 -0.304 -0.296 -0.663 -0.996 -0.749 RESID 258 (L): -1.804 -0.036 0.237 -0.547 0.822 -0.464 RESID 259 (E): 0.697 0.001 -0.309 -0.460 0.108 -0.628 RESID 260 (S): -0.819 -0.040 -0.945 0.909 0.734 -0.547 RESID 261 (S): ----- ----- 0.184 1.125 1.520 ----- RESID 262 (E): -0.352 0.105 -0.821 0.386 0.603 0.080 RESID 263 (V): -1.818 0.105 0.333 0.414 0.459 -0.425 RESID 264 (P): ----- 0.121 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.525 -1.577 -0.141 ----- RESID 267 (L): 2.173 0.217 -0.386 0.735 1.233 -0.188 RESID 268 (K): -2.867 -0.269 0.045 3.407 -0.150 0.662 RESID 269 (A): -2.090 0.184 1.592 0.135 0.065 -0.321 RESID 270 (L): 0.585 0.233 0.246 0.240 1.109 -0.563 RESID 271 (V): -1.146 0.175 -0.668 0.622 0.302 0.612 RESID 272 (A): 1.672 -0.083 -1.088 0.672 0.378 0.000 RESID 273 (E): -1.951 -0.066 -0.524 0.743 0.545 -0.491 RESID 274 (L): -1.112 0.007 -0.469 0.802 1.531 -0.007 RESID 275 (I): -2.750 -0.015 0.690 -0.009 0.948 0.090 RESID 276 (E): -0.768 -0.032 -0.698 0.801 0.569 -0.118 RESID 277 (L): -0.660 0.103 0.934 0.402 1.893 0.090 RESID 278 (R): -3.221 -0.197 0.549 1.567 1.020 -0.172 RESID 279 (A): -0.877 -0.126 1.526 0.600 -0.728 -0.129 RESID 280 (Q): 2.104 0.150 0.670 0.127 0.482 0.267 RESID 281 (M): 1.990 -0.483 -1.186 2.694 1.504 0.160 RESID 282 (M): -5.792 -0.319 -0.110 -0.255 0.469 -0.493 RESID 283 (A): -3.217 0.176 1.666 -1.100 -0.808 -1.021 RESID 284 (L): 2.160 -0.115 -1.956 0.791 0.592 -0.670 RESID 285 (L): -4.922 -0.196 1.270 -0.194 0.996 -0.988 RESID 286 (Y): -1.351 0.273 0.527 -1.650 2.458 -0.219 RESID 287 (G): 0.093 ----- ----- 0.820 ----- 0.101 RESID 289 (I): ----- -0.748 ----- 2.263 -2.132 ----- RESID 290 (G): ----- ----- ----- 0.377 ----- ----- DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 203 Average Difference: 0.640 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 222 Average Difference: 0.011 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 212 Average Difference: -0.070 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 217 Average Difference: -0.285 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 199 Average Difference: -0.548 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 203 Average Difference: 0.091 +/- 0.574 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 121.820 4.780 RESID 70 (K): HA 4.360 4.360 4.232 0.128 RESID 70 (K): C 176.000 176.000 174.630 1.370 RESID 70 (K): CA 56.450 56.450 56.642 -0.192 RESID 70 (K): CB 33.850 33.850 32.679 1.171 RESID 70 (K): H 8.530 8.530 8.397 0.133 RESID 71 (T): N 111.030 111.030 115.583 -4.553 RESID 71 (T): HA 4.400 4.400 4.567 -0.167 RESID 71 (T): C 175.650 175.650 174.170 1.480 RESID 71 (T): CA 60.610 60.610 60.619 -0.009 RESID 71 (T): CB 71.520 71.520 70.481 1.040 RESID 71 (T): H 7.390 7.390 8.022 -0.632 RESID 72 (L): N 121.560 121.560 123.021 -1.461 RESID 72 (L): C 177.870 177.870 177.825 0.045 RESID 72 (L): CA 58.480 58.480 58.710 -0.230 RESID 72 (L): CB 42.180 42.180 42.038 0.142 RESID 72 (L): H 8.980 8.980 8.491 0.489 RESID 73 (D): N 115.530 115.530 116.603 -1.073 RESID 73 (D): HA 4.330 4.330 4.400 -0.070 RESID 73 (D): C 179.290 179.290 178.189 1.101 RESID 73 (D): CA 57.840 57.840 57.125 0.715 RESID 73 (D): CB 40.830 40.830 40.502 0.328 RESID 73 (D): H 8.270 8.270 8.667 -0.397 RESID 74 (V): N 122.330 122.330 120.040 2.290 RESID 74 (V): HA 3.740 3.740 3.690 0.050 RESID 74 (V): C 178.970 178.970 177.607 1.363 RESID 74 (V): CA 66.360 66.360 66.256 0.104 RESID 74 (V): CB 31.950 31.950 31.920 0.030 RESID 74 (V): H 7.400 7.400 7.368 0.032 RESID 75 (L): N 121.360 121.360 120.269 1.091 RESID 75 (L): HA 4.030 4.030 3.896 0.134 RESID 75 (L): C 179.240 179.240 179.173 0.067 RESID 75 (L): CA 58.230 58.230 58.517 -0.288 RESID 75 (L): CB 42.890 42.890 41.163 1.727 RESID 75 (L): H 8.300 8.300 8.315 -0.015 RESID 76 (R): N 117.230 117.230 117.829 -0.599 RESID 76 (R): HA 3.920 3.920 4.098 -0.178 RESID 76 (R): C 178.290 178.290 179.301 -1.011 RESID 76 (R): CA 60.770 60.770 59.599 1.171 RESID 76 (R): CB 30.210 30.210 29.840 0.369 RESID 76 (R): H 8.520 8.520 8.408 0.112 RESID 77 (G): N 104.570 104.570 108.276 -3.706 RESID 77 (G): C 176.180 176.180 176.179 0.001 RESID 77 (G): CA 47.170 47.170 46.756 0.414 RESID 77 (G): H 7.620 7.620 8.297 -0.677 RESID 78 (E): N 120.270 120.270 123.181 -2.911 RESID 78 (E): HA 4.270 4.270 4.133 0.137 RESID 78 (E): C 179.030 179.030 179.186 -0.156 RESID 78 (E): CA 58.870 58.870 58.923 -0.053 RESID 78 (E): CB 31.400 31.400 29.179 2.221 RESID 78 (E): H 8.100 8.100 8.276 -0.176 RESID 79 (L): N 116.000 116.000 120.435 -4.435 RESID 79 (L): HA 4.510 4.510 3.978 0.532 RESID 79 (L): C 179.630 179.630 179.100 0.530 RESID 79 (L): CA 56.690 56.690 58.036 -1.346 RESID 79 (L): CB 44.800 44.800 41.407 3.393 RESID 79 (L): H 8.230 8.230 8.415 -0.185 RESID 80 (R): N 120.020 120.020 119.743 0.277 RESID 80 (R): HA 3.750 3.750 3.981 -0.231 RESID 80 (R): C 178.490 178.490 178.788 -0.298 RESID 80 (R): CA 62.000 62.000 59.151 2.849 RESID 80 (R): CB 31.240 31.240 29.564 1.676 RESID 80 (R): H 8.210 8.210 8.133 0.076 RESID 81 (G): N 108.090 108.090 107.122 0.968 RESID 81 (G): C 173.540 173.540 176.287 -2.747 RESID 81 (G): CA 48.000 48.000 46.938 1.062 RESID 81 (G): H 8.890 8.890 8.516 0.374 RESID 82 (Q): C 179.540 179.540 178.488 1.052 RESID 82 (Q): CA 58.710 58.710 59.123 -0.413 RESID 82 (Q): CB 29.100 29.100 28.689 0.411 RESID 83 (R): N 118.220 118.220 117.917 0.303 RESID 83 (R): HA 3.950 3.950 4.169 -0.219 RESID 83 (R): C 177.710 177.710 178.634 -0.924 RESID 83 (R): CA 59.900 59.900 59.525 0.375 RESID 83 (R): CB 29.650 29.650 29.827 -0.177 RESID 83 (R): H 7.320 7.320 8.386 -1.066 RESID 84 (E): N 118.810 118.810 121.084 -2.274 RESID 84 (E): HA 3.850 3.850 4.206 -0.356 RESID 84 (E): C 178.750 178.750 178.556 0.194 RESID 84 (E): CA 61.010 61.010 59.372 1.638 RESID 84 (E): CB 29.410 29.410 29.738 -0.328 RESID 84 (E): H 8.450 8.450 8.544 -0.094 RESID 85 (A): N 122.790 122.790 122.525 0.265 RESID 85 (A): HA 4.190 4.190 4.135 0.055 RESID 85 (A): C 180.360 180.360 179.650 0.710 RESID 85 (A): CA 55.460 55.460 55.081 0.378 RESID 85 (A): CB 18.080 18.080 18.297 -0.218 RESID 85 (A): H 8.420 8.420 8.229 0.191 RESID 86 (F): N 119.400 119.400 119.982 -0.582 RESID 86 (F): HA 4.290 4.290 4.239 0.051 RESID 86 (F): C 177.560 177.560 177.296 0.264 RESID 86 (F): CA 61.640 61.640 61.415 0.225 RESID 86 (F): CB 39.640 39.640 39.474 0.166 RESID 86 (F): H 7.490 7.490 8.199 -0.709 RESID 87 (L): N 117.470 117.470 120.078 -2.608 RESID 87 (L): HA 4.070 4.070 4.009 0.061 RESID 87 (L): C 178.880 178.880 178.456 0.424 RESID 87 (L): CA 57.960 57.960 58.261 -0.301 RESID 87 (L): CB 42.100 42.100 41.679 0.421 RESID 87 (L): H 8.010 8.010 8.864 -0.854 RESID 88 (S): N 113.770 113.770 115.155 -1.385 RESID 88 (S): HA 4.070 4.070 4.099 -0.029 RESID 88 (S): C 175.680 175.680 176.821 -1.141 RESID 88 (S): CA 63.070 63.070 62.511 0.559 RESID 88 (S): H 8.100 8.100 8.394 -0.294 RESID 89 (E): N 120.570 120.570 121.243 -0.673 RESID 89 (E): HA 3.970 3.970 3.990 -0.020 RESID 89 (E): C 178.940 178.940 178.763 0.177 RESID 89 (E): CA 59.260 59.260 59.005 0.255 RESID 89 (E): CB 29.330 29.330 28.963 0.367 RESID 89 (E): H 7.400 7.400 7.829 -0.429 RESID 90 (I): N 119.350 119.350 119.519 -0.169 RESID 90 (I): HA 3.690 3.690 3.898 -0.208 RESID 90 (I): C 177.230 177.230 178.375 -1.145 RESID 90 (I): CA 63.470 63.470 62.699 0.771 RESID 90 (I): CB 36.390 36.390 36.476 -0.086 RESID 90 (I): H 7.250 7.250 7.991 -0.741 RESID 91 (I): N 116.350 116.350 119.557 -3.207 RESID 91 (I): HA 3.400 3.400 3.836 -0.436 RESID 91 (I): C 176.690 176.690 177.368 -0.678 RESID 91 (I): CA 65.730 65.730 63.173 2.557 RESID 91 (I): CB 38.770 38.770 38.359 0.411 RESID 91 (I): H 7.860 7.860 8.195 -0.335 RESID 92 (K): N 116.000 116.000 118.754 -2.754 RESID 92 (K): HA 4.140 4.140 4.194 -0.054 RESID 92 (K): C 176.270 176.270 177.125 -0.855 RESID 92 (K): CA 57.480 57.480 57.919 -0.439 RESID 92 (K): CB 33.300 33.300 33.313 -0.013 RESID 92 (K): H 7.170 7.170 7.807 -0.637 RESID 93 (S): N 114.650 114.650 115.384 -0.734 RESID 93 (S): HA 4.550 4.550 4.351 0.199 RESID 93 (S): C 173.370 173.370 173.294 0.076 RESID 93 (S): CA 57.240 57.240 59.724 -2.484 RESID 93 (S): CB 65.650 65.650 63.560 2.090 RESID 93 (S): H 7.730 7.730 7.840 -0.110 RESID 94 (D): N 121.230 121.230 125.664 -4.434 RESID 94 (D): HA 4.930 4.930 4.720 0.210 RESID 94 (D): C 176.560 176.560 175.685 0.875 RESID 94 (D): CA 54.510 54.510 53.186 1.324 RESID 94 (D): CB 42.650 42.650 41.630 1.020 RESID 94 (D): H 8.280 8.280 8.347 -0.067 RESID 95 (G): N 109.310 109.310 108.052 1.258 RESID 95 (G): C 171.080 171.080 171.622 -0.542 RESID 95 (G): CA 42.770 42.770 43.124 -0.354 RESID 95 (G): H 8.160 8.160 7.623 0.537 RESID 97 (F): HA 5.140 5.140 5.047 0.093 RESID 97 (F): C 175.230 175.230 175.937 -0.707 RESID 97 (F): CA 56.490 56.490 56.002 0.489 RESID 97 (F): CB 41.620 41.620 42.368 -0.748 RESID 98 (T): N 112.600 112.600 113.549 -0.949 RESID 98 (T): HA 4.570 4.570 4.144 0.426 RESID 98 (T): C 176.690 176.690 174.822 1.868 RESID 98 (T): CA 60.290 60.290 59.581 0.709 RESID 98 (T): CB 71.600 71.600 71.001 0.599 RESID 98 (T): H 8.990 8.990 8.814 0.176 RESID 99 (I): N 119.240 119.240 122.209 -2.969 RESID 99 (I): HA 3.820 3.820 3.671 0.149 RESID 99 (I): C 176.090 176.090 176.750 -0.660 RESID 99 (I): CA 60.140 60.140 63.740 -3.600 RESID 99 (I): CB 36.950 36.950 37.916 -0.966 RESID 99 (I): H 9.230 9.230 7.859 1.371 RESID 100 (L): N 119.660 119.660 118.070 1.590 RESID 100 (L): HA 4.030 4.030 3.910 0.120 RESID 100 (L): C 181.050 181.050 179.078 1.972 RESID 100 (L): CA 57.560 57.560 57.609 -0.049 RESID 100 (L): CB 40.120 40.120 40.163 -0.043 RESID 100 (L): H 7.310 7.310 8.119 -0.809 RESID 101 (Q): N 121.450 121.450 119.383 2.067 RESID 101 (Q): HA 4.250 4.250 4.327 -0.077 RESID 101 (Q): CA 59.700 59.700 59.214 0.486 RESID 101 (Q): CB 31.790 31.790 28.958 2.832 RESID 101 (Q): H 7.790 7.790 7.638 0.152 RESID 102 (L): C 178.590 178.590 178.849 -0.259 RESID 102 (L): CA 58.630 58.630 58.013 0.617 RESID 102 (L): CB 41.310 41.310 41.706 -0.396 RESID 103 (V): N 118.520 118.520 118.098 0.422 RESID 103 (V): HA 3.420 3.420 3.517 -0.097 RESID 103 (V): C 177.930 177.930 178.120 -0.190 RESID 103 (V): CA 66.040 66.040 66.368 -0.328 RESID 103 (V): CB 31.630 31.630 30.873 0.757 RESID 103 (V): H 8.670 8.670 8.455 0.215 RESID 104 (G): N 109.430 109.430 108.586 0.844 RESID 104 (G): C 174.600 174.600 175.550 -0.950 RESID 104 (G): CA 48.040 48.040 47.111 0.929 RESID 104 (G): H 7.880 7.880 8.230 -0.350 RESID 105 (Y): N 122.270 122.270 124.226 -1.956 RESID 105 (Y): HA 3.880 3.880 4.447 -0.567 RESID 105 (Y): C 176.310 176.310 177.108 -0.798 RESID 105 (Y): CA 64.100 64.100 60.242 3.858 RESID 105 (Y): CB 38.370 38.370 38.685 -0.315 RESID 105 (Y): H 8.170 8.170 8.278 -0.108 RESID 106 (L): N 120.100 120.100 120.695 -0.595 RESID 106 (L): HA 3.740 3.740 3.690 0.050 RESID 106 (L): C 178.280 178.280 178.709 -0.429 RESID 106 (L): CA 58.630 58.630 58.178 0.452 RESID 106 (L): CB 42.730 42.730 41.724 1.006 RESID 106 (L): H 7.610 7.610 8.574 -0.964 RESID 107 (R): N 116.670 116.670 118.084 -1.414 RESID 107 (R): HA 3.680 3.680 3.916 -0.236 RESID 107 (R): C 179.480 179.480 178.765 0.715 RESID 107 (R): CA 59.580 59.580 58.950 0.630 RESID 107 (R): CB 31.240 31.240 29.649 1.591 RESID 107 (R): H 8.240 8.240 8.021 0.219 RESID 108 (V): N 121.970 121.970 119.647 2.323 RESID 108 (V): HA 3.400 3.400 3.646 -0.246 RESID 108 (V): C 178.440 178.440 178.034 0.406 RESID 108 (V): CA 67.950 67.950 67.231 0.719 RESID 108 (V): CB 30.440 30.440 31.404 -0.964 RESID 108 (V): H 8.200 8.200 8.038 0.162 RESID 109 (V): N 108.940 108.940 116.658 -7.718 RESID 109 (V): HA 4.240 4.240 3.542 0.698 RESID 109 (V): C 175.070 175.070 177.882 -2.812 RESID 109 (V): CA 62.590 62.590 65.640 -3.050 RESID 109 (V): CB 29.650 29.650 30.381 -0.731 RESID 109 (V): H 7.760 7.760 7.908 -0.148 RESID 110 (D): N 124.670 124.670 120.916 3.754 RESID 110 (D): HA 4.620 4.620 4.319 0.301 RESID 110 (D): C 177.310 177.310 178.295 -0.985 RESID 110 (D): CA 59.980 59.980 57.783 2.197 RESID 110 (D): CB 44.950 44.950 41.162 3.788 RESID 110 (D): H 7.360 7.360 8.449 -1.089 RESID 111 (T): N 102.340 102.340 113.313 -10.973 RESID 111 (T): HA 5.100 5.100 4.134 0.966 RESID 111 (T): C 174.940 174.940 176.719 -1.779 RESID 111 (T): CA 60.650 60.650 66.322 -5.672 RESID 111 (T): CB 69.610 69.610 68.442 1.168 RESID 111 (T): H 6.380 6.380 7.917 -1.537 RESID 112 (D): N 119.750 119.750 123.402 -3.652 RESID 112 (D): HA 3.860 3.860 4.441 -0.581 RESID 112 (D): C 178.850 178.850 178.232 0.618 RESID 112 (D): CA 58.230 58.230 57.707 0.523 RESID 112 (D): CB 39.400 39.400 40.521 -1.121 RESID 112 (D): H 9.050 9.050 8.494 0.556 RESID 113 (L): N 123.910 123.910 121.836 2.074 RESID 113 (L): HA 3.810 3.810 3.931 -0.121 RESID 113 (L): C 182.040 182.040 178.655 3.385 RESID 113 (L): CA 57.320 57.320 58.149 -0.829 RESID 113 (L): CB 40.750 40.750 41.778 -1.028 RESID 113 (L): H 9.710 9.710 7.974 1.736 RESID 114 (L): N 117.640 117.640 117.566 0.074 RESID 114 (L): HA 4.110 4.110 4.147 -0.037 RESID 114 (L): C 179.540 179.540 178.517 1.023 RESID 114 (L): CA 57.560 57.560 57.412 0.148 RESID 114 (L): CB 41.470 41.470 41.864 -0.394 RESID 114 (L): H 8.270 8.270 7.363 0.907 RESID 115 (L): N 116.520 116.520 116.323 0.197 RESID 115 (L): HA 4.140 4.140 4.375 -0.235 RESID 115 (L): C 173.850 173.850 176.397 -2.547 RESID 115 (L): CA 55.420 55.420 54.788 0.632 RESID 115 (L): CB 44.720 44.720 41.150 3.570 RESID 115 (L): H 8.160 8.160 8.159 0.001 RESID 116 (K): N 114.710 114.710 114.953 -0.243 RESID 116 (K): HA 3.810 3.810 4.057 -0.247 RESID 116 (K): C 176.510 176.510 176.054 0.456 RESID 116 (K): CA 57.200 57.200 56.849 0.351 RESID 116 (K): CB 29.020 29.020 29.316 -0.296 RESID 116 (K): H 7.580 7.580 7.855 -0.275 RESID 117 (V): N 119.050 119.050 118.040 1.010 RESID 117 (V): HA 3.610 3.610 4.036 -0.426 RESID 117 (V): C 175.860 175.860 176.471 -0.611 RESID 117 (V): CA 63.510 63.510 61.684 1.826 RESID 117 (V): CB 32.350 32.350 32.388 -0.038 RESID 117 (V): H 7.980 7.980 8.112 -0.132 RESID 118 (D): N 126.900 126.900 121.943 4.957 RESID 118 (D): HA 4.250 4.250 4.432 -0.182 RESID 118 (D): C 177.700 177.700 177.238 0.462 RESID 118 (D): CA 56.050 56.050 55.568 0.482 RESID 118 (D): CB 42.580 42.580 41.676 0.904 RESID 118 (D): H 8.930 8.930 8.592 0.338 RESID 119 (S): N 124.790 124.790 122.003 2.787 RESID 119 (S): HA 4.070 4.070 4.216 -0.146 RESID 119 (S): C 177.220 177.220 176.190 1.030 RESID 119 (S): CA 61.640 61.640 60.846 0.794 RESID 119 (S): CB 63.510 63.510 63.516 -0.006 RESID 119 (S): H 8.560 8.560 8.885 -0.325 RESID 120 (T): N 119.880 119.880 116.005 3.875 RESID 120 (T): HA 4.190 4.190 4.183 0.007 RESID 120 (T): C 177.120 177.120 176.482 0.638 RESID 120 (T): CA 66.280 66.280 65.639 0.641 RESID 120 (T): CB 68.420 68.420 68.347 0.073 RESID 120 (T): H 8.310 8.310 8.066 0.244 RESID 121 (K): N 122.270 122.270 122.568 -0.298 RESID 121 (K): HA 4.120 4.120 4.163 -0.043 RESID 121 (K): C 178.970 178.970 179.159 -0.189 RESID 121 (K): CA 59.580 59.580 59.059 0.521 RESID 121 (K): CB 34.250 34.250 31.934 2.316 RESID 121 (K): H 7.700 7.700 9.132 -1.432 RESID 122 (V): N 120.070 120.070 115.984 4.086 RESID 122 (V): HA 3.430 3.430 4.071 -0.641 RESID 122 (V): C 179.860 179.860 178.278 1.582 RESID 122 (V): CA 68.580 68.580 65.544 3.036 RESID 122 (V): CB 32.820 32.820 30.839 1.981 RESID 122 (V): H 7.890 7.890 8.045 -0.155 RESID 123 (D): N 122.270 122.270 121.205 1.065 RESID 123 (D): HA 4.470 4.470 4.387 0.083 RESID 123 (D): C 178.630 178.630 178.368 0.262 RESID 123 (D): CA 57.800 57.800 58.079 -0.279 RESID 123 (D): CB 42.020 42.020 41.192 0.828 RESID 123 (D): H 8.270 8.270 8.234 0.036 RESID 124 (E): N 119.600 119.600 119.583 0.017 RESID 124 (E): HA 3.970 3.970 4.061 -0.091 RESID 124 (E): C 179.920 179.920 178.997 0.923 RESID 124 (E): CA 60.060 60.060 59.129 0.931 RESID 124 (E): CB 29.970 29.970 29.366 0.604 RESID 124 (E): H 8.610 8.610 8.457 0.153 RESID 125 (A): N 120.070 120.070 121.437 -1.367 RESID 125 (A): HA 3.830 3.830 4.101 -0.271 RESID 125 (A): C 178.760 178.760 179.540 -0.780 RESID 125 (A): CA 55.380 55.380 54.849 0.531 RESID 125 (A): CB 20.140 20.140 18.350 1.790 RESID 125 (A): H 8.420 8.420 8.349 0.071 RESID 126 (G): N 106.740 106.740 106.449 0.291 RESID 126 (G): C 175.740 175.740 176.203 -0.463 RESID 126 (G): CA 47.290 47.290 46.927 0.363 RESID 126 (G): H 8.200 8.200 8.289 -0.089 RESID 127 (K): N 120.920 120.920 122.009 -1.089 RESID 127 (K): HA 3.930 3.930 3.920 0.011 RESID 127 (K): C 180.320 180.320 179.016 1.304 RESID 127 (K): CA 60.210 60.210 59.868 0.342 RESID 127 (K): CB 32.980 32.980 32.330 0.650 RESID 127 (K): H 8.000 8.000 8.229 -0.229 RESID 128 (K): N 118.400 118.400 119.445 -1.045 RESID 128 (K): HA 4.170 4.170 4.104 0.066 RESID 128 (K): C 180.030 180.030 178.983 1.047 RESID 128 (K): CA 58.750 58.750 59.725 -0.975 RESID 128 (K): CB 32.270 32.270 32.362 -0.092 RESID 128 (K): H 7.170 7.170 7.895 -0.725 RESID 129 (V): N 121.050 121.050 120.583 0.467 RESID 129 (V): HA 3.280 3.280 3.398 -0.118 RESID 129 (V): C 177.120 177.120 177.770 -0.650 RESID 129 (V): CA 67.350 67.350 66.874 0.476 RESID 129 (V): CB 31.630 31.630 30.980 0.650 RESID 129 (V): H 7.980 7.980 8.062 -0.082 RESID 130 (K): N 120.040 120.040 119.719 0.321 RESID 130 (K): HA 3.700 3.700 4.005 -0.305 RESID 130 (K): C 178.550 178.550 178.955 -0.405 RESID 130 (K): CA 60.330 60.330 59.630 0.700 RESID 130 (K): CB 33.770 33.770 32.337 1.433 RESID 130 (K): H 8.910 8.910 8.466 0.444 RESID 131 (A): N 119.570 119.570 122.854 -3.284 RESID 131 (A): HA 4.220 4.220 4.048 0.172 RESID 131 (A): C 180.520 180.520 179.183 1.337 RESID 131 (A): CA 55.220 55.220 55.229 -0.009 RESID 131 (A): CB 18.470 18.470 18.015 0.455 RESID 131 (A): H 7.920 7.920 8.375 -0.455 RESID 132 (Y): N 120.510 120.510 120.342 0.168 RESID 132 (Y): HA 4.460 4.460 4.159 0.301 RESID 132 (Y): C 176.510 176.510 177.793 -1.283 RESID 132 (Y): CA 61.640 61.640 61.715 -0.076 RESID 132 (Y): CB 38.690 38.690 38.484 0.205 RESID 132 (Y): H 7.930 7.930 8.218 -0.288 RESID 133 (L): N 117.290 117.290 118.163 -0.873 RESID 133 (L): HA 3.840 3.840 3.522 0.318 RESID 133 (L): C 178.610 178.610 179.233 -0.623 RESID 133 (L): CA 57.720 57.720 57.840 -0.119 RESID 133 (L): CB 40.430 40.430 41.655 -1.225 RESID 133 (L): H 8.240 8.240 8.383 -0.143 RESID 134 (E): N 119.140 119.140 118.282 0.858 RESID 134 (E): HA 3.860 3.860 4.200 -0.340 RESID 134 (E): C 180.200 180.200 179.069 1.131 RESID 134 (E): CA 59.940 59.940 58.857 1.083 RESID 134 (E): CB 29.810 29.810 28.978 0.832 RESID 134 (E): H 8.370 8.370 8.744 -0.374 RESID 135 (K): N 121.390 121.390 120.219 1.171 RESID 135 (K): HA 4.000 4.000 4.064 -0.064 RESID 135 (K): C 179.080 179.080 178.634 0.446 RESID 135 (K): CA 59.620 59.620 58.916 0.704 RESID 135 (K): CB 32.270 32.270 32.508 -0.238 RESID 135 (K): H 7.820 7.820 7.948 -0.128 RESID 136 (I): N 110.310 110.310 112.603 -2.293 RESID 136 (I): HA 4.300 4.300 4.035 0.265 RESID 136 (I): C 175.520 175.520 176.958 -1.438 RESID 136 (I): CA 62.430 62.430 62.212 0.218 RESID 136 (I): CB 37.980 37.980 38.797 -0.817 RESID 136 (I): H 7.380 7.380 7.634 -0.254 RESID 137 (G): N 106.680 106.680 108.340 -1.660 RESID 137 (G): C 174.160 174.160 172.658 1.502 RESID 137 (G): CA 45.470 45.470 44.712 0.758 RESID 137 (G): H 7.470 7.470 8.105 -0.635 RESID 138 (I): N 124.310 124.310 120.717 3.593 RESID 138 (I): HA 4.200 4.200 4.336 -0.136 RESID 138 (I): C 174.190 174.190 174.868 -0.678 RESID 138 (I): CA 59.380 59.380 59.125 0.255 RESID 138 (I): CB 37.340 37.340 39.137 -1.797 RESID 138 (I): H 8.530 8.530 8.221 0.309 RESID 139 (R): N 125.490 125.490 125.002 0.488 RESID 139 (R): HA 4.620 4.620 4.595 0.025 RESID 139 (R): C 175.750 175.750 174.706 1.044 RESID 139 (R): CA 54.660 54.660 54.206 0.454 RESID 139 (R): CB 33.140 33.140 34.350 -1.210 RESID 139 (R): H 8.240 8.240 8.410 -0.170 RESID 140 (G): N 104.750 104.750 106.520 -1.770 RESID 140 (G): C 172.920 172.920 172.828 0.092 RESID 140 (G): CA 45.430 45.430 44.358 1.072 RESID 140 (G): H 7.900 7.900 8.030 -0.130 RESID 141 (D): HA 4.510 4.510 4.537 -0.027 RESID 141 (D): C 175.060 175.060 176.658 -1.598 RESID 141 (D): CA 56.170 56.170 57.098 -0.928 RESID 141 (D): CB 40.830 40.830 41.710 -0.880 RESID 142 (S): N 110.240 110.240 112.813 -2.573 RESID 142 (S): HA 4.740 4.740 4.789 -0.049 RESID 142 (S): C 175.110 175.110 175.488 -0.378 RESID 142 (S): CA 55.700 55.700 55.901 -0.201 RESID 142 (S): CB 67.390 67.390 64.729 2.661 RESID 142 (S): H 7.560 7.560 7.899 -0.339 RESID 143 (V): N 122.950 122.950 118.072 4.878 RESID 143 (V): HA 3.730 3.730 3.914 -0.184 RESID 143 (V): C 176.230 176.230 177.208 -0.978 RESID 143 (V): CA 66.640 66.640 65.593 1.047 RESID 143 (V): CB 31.240 31.240 31.893 -0.653 RESID 143 (V): H 9.470 9.470 8.959 0.511 RESID 144 (E): N 121.390 121.390 120.667 0.723 RESID 144 (E): HA 3.640 3.640 4.169 -0.529 RESID 144 (E): C 176.880 176.880 178.291 -1.411 RESID 144 (E): CA 63.310 63.310 58.812 4.498 RESID 144 (E): CB 28.070 28.070 28.432 -0.362 RESID 144 (E): H 9.640 9.640 8.577 1.063 RESID 145 (A): N 118.770 118.770 122.504 -3.734 RESID 145 (A): HA 4.260 4.260 4.203 0.057 RESID 145 (A): C 180.350 180.350 179.537 0.813 RESID 145 (A): CA 54.780 54.780 54.636 0.144 RESID 145 (A): CB 19.190 19.190 18.035 1.155 RESID 145 (A): H 7.860 7.860 8.138 -0.278 RESID 146 (A): N 120.920 120.920 122.295 -1.375 RESID 146 (A): HA 4.140 4.140 4.026 0.114 RESID 146 (A): C 179.150 179.150 179.446 -0.296 RESID 146 (A): CA 55.260 55.260 55.185 0.074 RESID 146 (A): CB 18.790 18.790 18.678 0.112 RESID 146 (A): H 8.110 8.110 8.305 -0.195 RESID 147 (L): N 118.810 118.810 116.455 2.355 RESID 147 (L): HA 3.880 3.880 4.065 -0.185 RESID 147 (L): C 179.080 179.080 178.574 0.506 RESID 147 (L): CA 58.390 58.390 57.916 0.474 RESID 147 (L): CB 42.260 42.260 41.021 1.239 RESID 147 (L): H 8.360 8.360 8.079 0.281 RESID 148 (D): N 121.620 121.620 120.613 1.007 RESID 148 (D): HA 4.520 4.520 4.254 0.266 RESID 148 (D): C 178.800 178.800 178.095 0.705 RESID 148 (D): CA 58.390 58.390 58.214 0.176 RESID 148 (D): CB 40.750 40.750 40.900 -0.150 RESID 148 (D): H 8.770 8.770 8.327 0.443 RESID 149 (N): N 118.630 118.630 118.521 0.109 RESID 149 (N): HA 4.570 4.570 4.387 0.183 RESID 149 (N): C 177.970 177.970 177.777 0.193 RESID 149 (N): CA 56.010 56.010 56.324 -0.314 RESID 149 (N): CB 38.610 38.610 38.809 -0.199 RESID 149 (N): H 7.960 7.960 8.452 -0.492 RESID 150 (L): N 120.030 120.030 118.814 1.216 RESID 150 (L): HA 4.060 4.060 4.280 -0.220 RESID 150 (L): C 177.790 177.790 178.641 -0.851 RESID 150 (L): CA 58.870 58.870 58.134 0.736 RESID 150 (L): CB 41.860 41.860 41.496 0.364 RESID 150 (L): H 8.230 8.230 8.116 0.114 RESID 151 (M): N 115.820 115.820 120.038 -4.218 RESID 151 (M): HA 4.390 4.390 4.050 0.340 RESID 151 (M): C 179.760 179.760 178.868 0.892 RESID 151 (M): CA 57.400 57.400 58.200 -0.800 RESID 151 (M): CB 31.080 31.080 31.535 -0.455 RESID 151 (M): H 8.800 8.800 8.157 0.643 RESID 152 (I): N 120.330 120.330 120.527 -0.197 RESID 152 (I): HA 3.840 3.840 3.659 0.181 RESID 152 (I): C 178.660 178.660 178.432 0.228 RESID 152 (I): CA 65.800 65.800 65.771 0.029 RESID 152 (I): CB 38.450 38.450 37.334 1.116 RESID 152 (I): H 8.540 8.540 8.831 -0.291 RESID 153 (K): N 118.930 118.930 119.698 -0.768 RESID 153 (K): HA 4.200 4.200 4.022 0.178 RESID 153 (K): C 179.650 179.650 179.362 0.288 RESID 153 (K): CA 59.980 59.980 59.080 0.900 RESID 153 (K): CB 33.540 33.540 31.911 1.629 RESID 153 (K): H 7.510 7.510 7.954 -0.444 RESID 154 (V): N 119.810 119.810 119.698 0.112 RESID 154 (V): HA 3.630 3.630 3.564 0.066 RESID 154 (V): C 178.350 178.350 178.577 -0.227 RESID 154 (V): CA 67.230 67.230 66.683 0.547 RESID 154 (V): CB 32.740 32.740 31.640 1.100 RESID 154 (V): H 8.740 8.740 8.136 0.604 RESID 155 (Y): N 118.370 118.370 118.656 -0.286 RESID 155 (Y): HA 4.270 4.270 4.327 -0.057 RESID 155 (Y): C 178.580 178.580 178.101 0.479 RESID 155 (Y): CA 62.910 62.910 59.576 3.334 RESID 155 (Y): CB 37.980 37.980 37.089 0.891 RESID 155 (Y): H 8.520 8.520 8.156 0.364 RESID 156 (E): N 119.900 119.900 120.798 -0.898 RESID 156 (E): HA 4.180 4.180 3.989 0.191 RESID 156 (E): C 179.270 179.270 178.552 0.718 RESID 156 (E): CA 59.380 59.380 59.819 -0.439 RESID 156 (E): CB 30.210 30.210 29.484 0.726 RESID 156 (E): H 8.250 8.250 8.596 -0.346 RESID 157 (I): N 119.510 119.510 117.510 2.000 RESID 157 (I): HA 4.080 4.080 3.964 0.116 RESID 157 (I): C 177.890 177.890 177.958 -0.068 RESID 157 (I): CA 63.310 63.310 63.017 0.294 RESID 157 (I): CB 38.210 38.210 37.259 0.951 RESID 157 (I): H 7.630 7.630 7.718 -0.088 RESID 158 (T): N 114.240 114.240 114.695 -0.455 RESID 158 (T): HA 4.130 4.130 4.097 0.033 RESID 158 (T): C 175.530 175.530 176.177 -0.647 RESID 158 (T): CA 64.460 64.460 65.301 -0.841 RESID 158 (T): CB 69.610 69.610 69.154 0.455 RESID 158 (T): H 7.770 7.770 8.006 -0.236 RESID 159 (K): N 120.280 120.280 118.274 2.006 RESID 159 (K): HA 4.310 4.310 4.446 -0.136 RESID 159 (K): C 177.420 177.420 177.128 0.292 RESID 159 (K): CA 57.400 57.400 56.400 1.000 RESID 159 (K): CB 33.220 33.220 33.728 -0.508 RESID 159 (K): H 7.890 7.890 8.083 -0.193 RESID 160 (G): N 107.910 107.910 111.235 -3.325 RESID 160 (G): C 174.430 174.430 174.366 0.064 RESID 160 (G): CA 45.980 45.980 45.403 0.577 RESID 160 (G): H 7.930 7.930 8.113 -0.183 RESID 161 (T): N 113.570 113.570 116.753 -3.183 RESID 161 (T): HA 4.390 4.390 4.639 -0.249 RESID 161 (T): C 174.790 174.790 175.136 -0.346 RESID 161 (T): CA 61.960 61.960 60.332 1.628 RESID 161 (T): CB 70.010 70.010 70.956 -0.946 RESID 161 (T): H 7.970 7.970 7.951 0.019 RESID 162 (V): N 121.980 121.980 116.049 5.931 RESID 162 (V): HA 4.120 4.120 4.305 -0.185 RESID 162 (V): C 176.300 176.300 175.042 1.258 RESID 162 (V): CA 62.830 62.830 62.597 0.233 RESID 162 (V): CB 33.060 33.060 32.580 0.481 RESID 162 (V): H 8.130 8.130 8.196 -0.066 RESID 163 (E): N 124.140 124.140 122.030 2.110 RESID 163 (E): HA 4.310 4.310 4.600 -0.290 RESID 163 (E): C 176.870 176.870 175.976 0.894 RESID 163 (E): CA 57.080 57.080 56.152 0.928 RESID 163 (E): CB 30.440 30.440 30.843 -0.404 RESID 163 (E): H 8.490 8.490 7.963 0.527 RESID 164 (S): N 116.800 116.800 119.029 -2.229 RESID 164 (S): HA 4.430 4.430 4.506 -0.076 RESID 164 (S): C 174.940 174.940 175.168 -0.228 RESID 164 (S): CA 59.070 59.070 58.417 0.652 RESID 164 (S): CB 64.220 64.220 64.223 -0.003 RESID 164 (S): H 8.300 8.300 8.527 -0.227 RESID 165 (S): C 174.660 174.660 173.786 0.874 RESID 165 (S): CA 58.870 58.870 60.664 -1.794 RESID 165 (S): CB 64.060 64.060 62.248 1.812 RESID 166 (A): N 125.490 125.490 122.947 2.543 RESID 166 (A): HA 4.350 4.350 4.133 0.217 RESID 166 (A): C 177.780 177.780 176.787 0.993 RESID 166 (A): CA 53.000 53.000 52.938 0.062 RESID 166 (A): CB 19.340 19.340 18.515 0.826 RESID 166 (A): H 8.180 8.180 7.945 0.235 RESID 167 (Q): N 118.690 118.690 121.831 -3.141 RESID 167 (Q): HA 4.340 4.340 4.339 0.001 RESID 167 (Q): C 176.680 176.680 175.430 1.250 RESID 167 (Q): CA 56.250 56.250 55.697 0.553 RESID 167 (Q): CB 29.650 29.650 28.963 0.687 RESID 167 (Q): H 8.170 8.170 8.710 -0.540 RESID 168 (G): N 109.670 109.670 106.987 2.683 RESID 168 (G): C 174.460 174.460 173.601 0.859 RESID 168 (G): CA 45.670 45.670 44.282 1.388 RESID 168 (G): H 8.250 8.250 7.442 0.808 RESID 169 (T): N 112.660 112.660 118.441 -5.781 RESID 169 (T): HA 4.360 4.360 4.533 -0.173 RESID 169 (T): C 174.720 174.720 173.932 0.788 RESID 169 (T): CA 62.080 62.080 61.047 1.033 RESID 169 (T): CB 69.930 69.930 69.573 0.357 RESID 169 (T): H 8.070 8.070 8.262 -0.192 RESID 170 (D): N 123.090 123.090 125.256 -2.166 RESID 170 (D): HA 4.700 4.700 4.650 0.050 RESID 170 (D): C 176.130 176.130 175.232 0.898 RESID 170 (D): CA 54.780 54.780 53.296 1.484 RESID 170 (D): CB 42.260 42.260 41.833 0.427 RESID 170 (D): H 8.170 8.170 8.318 -0.148 RESID 171 (S): N 117.110 117.110 112.075 5.035 RESID 171 (S): HA 4.430 4.430 4.570 -0.140 RESID 171 (S): C 174.770 174.770 173.981 0.789 RESID 171 (S): CA 57.960 57.960 57.343 0.617 RESID 171 (S): CB 64.940 64.940 65.467 -0.527 RESID 171 (S): H 8.450 8.450 7.898 0.552 RESID 172 (E): N 122.970 122.970 123.622 -0.652 RESID 172 (E): HA 4.030 4.030 3.999 0.031 RESID 172 (E): C 178.860 178.860 178.104 0.756 RESID 172 (E): CA 59.700 59.700 60.015 -0.315 RESID 172 (E): CB 29.650 29.650 29.725 -0.075 RESID 172 (E): H 8.830 8.830 9.016 -0.186 RESID 173 (E): N 119.750 119.750 119.739 0.011 RESID 173 (E): HA 3.980 3.980 4.095 -0.115 RESID 173 (E): C 178.920 178.920 178.767 0.153 RESID 173 (E): CA 60.060 60.060 58.829 1.231 RESID 173 (E): CB 29.730 29.730 29.271 0.459 RESID 173 (E): H 8.580 8.580 8.314 0.266 RESID 174 (L): N 121.860 121.860 119.563 2.297 RESID 174 (L): HA 4.180 4.180 4.056 0.124 RESID 174 (L): C 178.210 178.210 178.653 -0.443 RESID 174 (L): CA 57.880 57.880 56.853 1.027 RESID 174 (L): CB 41.150 41.150 41.757 -0.607 RESID 174 (L): H 7.920 7.920 7.707 0.213 RESID 175 (K): N 118.740 118.740 120.572 -1.832 RESID 175 (K): HA 3.780 3.780 3.790 -0.010 RESID 175 (K): C 178.700 178.700 178.848 -0.148 RESID 175 (K): CA 61.170 61.170 60.467 0.703 RESID 175 (K): CB 32.430 32.430 32.331 0.098 RESID 175 (K): H 8.340 8.340 8.622 -0.282 RESID 176 (T): N 113.820 113.820 115.767 -1.947 RESID 176 (T): HA 3.840 3.840 4.048 -0.208 RESID 176 (T): C 176.620 176.620 176.215 0.405 RESID 176 (T): CA 66.910 66.910 66.665 0.245 RESID 176 (T): CB 69.610 69.610 68.624 0.986 RESID 176 (T): H 7.950 7.950 8.495 -0.545 RESID 177 (L): N 124.380 124.380 122.913 1.467 RESID 177 (L): HA 3.830 3.830 4.215 -0.385 RESID 177 (L): C 177.790 177.790 178.048 -0.258 RESID 177 (L): CA 57.990 57.990 57.559 0.431 RESID 177 (L): CB 42.580 42.580 41.515 1.065 RESID 177 (L): H 7.480 7.480 7.763 -0.283 RESID 178 (L): N 117.230 117.230 119.666 -2.436 RESID 178 (L): HA 3.840 3.840 3.791 0.049 RESID 178 (L): C 179.540 179.540 179.162 0.378 RESID 178 (L): CA 58.390 58.390 57.918 0.472 RESID 178 (L): CB 42.340 42.340 41.276 1.064 RESID 178 (L): H 8.670 8.670 7.958 0.712 RESID 179 (L): N 119.230 119.230 120.460 -1.230 RESID 179 (L): HA 4.080 4.080 4.375 -0.295 RESID 179 (L): C 179.310 179.310 179.680 -0.370 RESID 179 (L): CA 58.390 58.390 56.856 1.534 RESID 179 (L): CB 42.020 42.020 40.659 1.361 RESID 179 (L): H 7.940 7.940 8.297 -0.357 RESID 180 (K): N 121.910 121.910 121.120 0.790 RESID 180 (K): HA 4.190 4.190 4.157 0.033 RESID 180 (K): C 178.740 178.740 179.446 -0.706 RESID 180 (K): CA 59.180 59.180 59.794 -0.614 RESID 180 (K): CB 31.870 31.870 32.454 -0.584 RESID 180 (K): H 7.420 7.420 8.150 -0.730 RESID 181 (F): N 118.220 118.220 120.220 -2.000 RESID 181 (F): HA 4.750 4.750 4.241 0.509 RESID 181 (F): C 178.520 178.520 177.800 0.720 RESID 181 (F): CA 57.080 57.080 60.625 -3.545 RESID 181 (F): CB 37.980 37.980 38.501 -0.520 RESID 181 (F): H 9.000 9.000 8.795 0.205 RESID 182 (S): N 113.300 113.300 114.716 -1.416 RESID 182 (S): HA 3.930 3.930 4.067 -0.137 RESID 182 (S): C 177.080 177.080 176.700 0.380 RESID 182 (S): CA 62.000 62.000 62.506 -0.506 RESID 182 (S): CB 63.510 63.510 62.670 0.840 RESID 182 (S): H 8.620 8.620 8.770 -0.150 RESID 183 (E): N 121.540 121.540 123.125 -1.585 RESID 183 (E): HA 4.070 4.070 3.964 0.106 RESID 183 (E): C 179.860 179.860 178.424 1.436 RESID 183 (E): CA 59.780 59.780 59.556 0.224 RESID 183 (E): CB 29.890 29.890 29.595 0.295 RESID 183 (E): H 8.250 8.250 8.251 -0.001 RESID 184 (D): N 121.740 121.740 120.816 0.924 RESID 184 (D): HA 4.510 4.510 4.373 0.137 RESID 184 (D): C 179.570 179.570 178.525 1.045 RESID 184 (D): CA 57.560 57.560 57.795 -0.235 RESID 184 (D): CB 40.990 40.990 40.926 0.064 RESID 184 (D): H 8.840 8.840 8.373 0.467 RESID 185 (L): N 121.420 121.420 121.005 0.415 RESID 185 (L): HA 4.130 4.130 4.031 0.099 RESID 185 (L): C 178.840 178.840 178.335 0.505 RESID 185 (L): CA 58.230 58.230 58.166 0.064 RESID 185 (L): CB 42.650 42.650 41.980 0.670 RESID 185 (L): H 8.350 8.350 8.367 -0.017 RESID 186 (K): N 119.640 119.640 119.213 0.427 RESID 186 (K): HA 4.120 4.120 3.865 0.255 RESID 186 (K): C 178.820 178.820 178.644 0.176 RESID 186 (K): CA 59.740 59.740 59.847 -0.107 RESID 186 (K): CB 32.510 32.510 32.411 0.099 RESID 186 (K): H 8.220 8.220 8.315 -0.095 RESID 187 (A): N 120.160 120.160 121.486 -1.326 RESID 187 (A): HA 4.160 4.160 4.111 0.049 RESID 187 (A): C 180.450 180.450 180.010 0.440 RESID 187 (A): CA 55.140 55.140 55.160 -0.020 RESID 187 (A): CB 18.470 18.470 18.324 0.146 RESID 187 (A): H 8.010 8.010 8.325 -0.315 RESID 188 (E): N 117.930 117.930 118.213 -0.283 RESID 188 (E): HA 4.180 4.180 4.050 0.130 RESID 188 (E): C 178.780 178.780 179.308 -0.528 RESID 188 (E): CA 58.830 58.830 59.023 -0.193 RESID 188 (E): CB 29.970 29.970 29.155 0.815 RESID 188 (E): H 7.640 7.640 8.179 -0.539 RESID 189 (Q): N 117.230 117.230 119.559 -2.329 RESID 189 (Q): HA 4.230 4.230 3.940 0.290 RESID 189 (Q): C 179.190 179.190 178.119 1.071 RESID 189 (Q): CA 59.740 59.740 59.304 0.436 RESID 189 (Q): CB 29.650 29.650 28.775 0.875 RESID 189 (Q): H 8.280 8.280 8.427 -0.147 RESID 190 (E): N 118.340 118.340 119.574 -1.234 RESID 190 (E): HA 4.120 4.120 3.876 0.244 RESID 190 (E): C 178.210 178.210 178.919 -0.709 RESID 190 (E): CA 58.750 58.750 58.839 -0.089 RESID 190 (E): CB 29.970 29.970 29.148 0.821 RESID 190 (E): H 8.250 8.250 8.061 0.189 RESID 191 (L): N 118.930 118.930 122.007 -3.077 RESID 191 (L): HA 4.090 4.090 3.830 0.260 RESID 191 (L): C 178.500 178.500 178.463 0.037 RESID 191 (L): CA 57.000 57.000 58.335 -1.335 RESID 191 (L): CB 42.500 42.500 42.015 0.485 RESID 191 (L): H 7.530 7.530 8.110 -0.580 RESID 192 (H): N 115.650 115.650 117.293 -1.643 RESID 192 (H): HA 4.720 4.720 4.156 0.564 RESID 192 (H): C 176.090 176.090 177.408 -1.318 RESID 192 (H): CA 56.690 56.690 59.664 -2.974 RESID 192 (H): CB 30.760 30.760 30.200 0.560 RESID 192 (H): H 7.450 7.450 8.294 -0.844 RESID 193 (S): N 115.480 115.480 115.176 0.304 RESID 193 (S): HA 4.310 4.310 3.722 0.588 RESID 193 (S): CA 60.180 60.180 61.342 -1.162 RESID 193 (S): CB 64.060 64.060 62.548 1.512 RESID 193 (S): H 8.020 8.020 8.222 -0.202 RESID 194 (E): C 177.410 177.410 179.003 -1.593 RESID 194 (E): CA 57.840 57.840 58.566 -0.727 RESID 194 (E): CB 29.890 29.890 29.480 0.410 RESID 195 (A): N 122.910 122.910 123.023 -0.113 RESID 195 (A): HA 4.190 4.190 4.049 0.141 RESID 195 (A): C 178.610 178.610 179.335 -0.725 RESID 195 (A): CA 53.790 53.790 54.846 -1.056 RESID 195 (A): CB 19.260 19.260 18.648 0.613 RESID 195 (A): H 8.020 8.020 7.826 0.194 RESID 196 (K): N 117.770 117.770 117.188 0.582 RESID 196 (K): HA 4.260 4.260 4.311 -0.051 RESID 196 (K): C 177.400 177.400 176.239 1.161 RESID 196 (K): CA 57.000 57.000 54.026 2.974 RESID 196 (K): CB 32.740 32.740 32.973 -0.233 RESID 196 (K): H 7.990 7.990 7.806 0.184 RESID 197 (G): N 109.010 109.010 108.247 0.763 RESID 197 (G): C 175.770 175.770 175.394 0.376 RESID 197 (G): CA 46.100 46.100 45.025 1.075 RESID 197 (G): H 8.220 8.220 7.577 0.643 RESID 198 (G): N 109.150 109.150 109.813 -0.663 RESID 198 (G): C 174.760 174.760 175.319 -0.559 RESID 198 (G): CA 46.930 46.930 47.079 -0.149 RESID 198 (G): H 8.210 8.210 8.859 -0.649 RESID 199 (E): N 121.560 121.560 121.841 -0.281 RESID 199 (E): HA 4.020 4.020 4.074 -0.055 RESID 199 (E): C 178.500 178.500 178.454 0.046 RESID 199 (E): CA 59.900 59.900 59.234 0.666 RESID 199 (E): CB 29.570 29.570 29.371 0.199 RESID 199 (E): H 8.510 8.510 8.610 -0.100 RESID 200 (A): N 122.390 122.390 122.672 -0.282 RESID 200 (A): HA 4.200 4.200 4.153 0.047 RESID 200 (A): C 180.360 180.360 179.663 0.697 RESID 200 (A): CA 54.780 54.780 54.828 -0.049 RESID 200 (A): CB 18.390 18.390 18.142 0.248 RESID 200 (A): H 8.190 8.190 7.605 0.585 RESID 201 (L): N 120.800 120.800 120.854 -0.054 RESID 201 (L): HA 4.210 4.210 4.034 0.176 RESID 201 (L): C 179.270 179.270 178.526 0.744 RESID 201 (L): CA 57.680 57.680 57.967 -0.287 RESID 201 (L): CB 42.180 42.180 42.267 -0.087 RESID 201 (L): H 7.720 7.720 8.397 -0.677 RESID 202 (L): N 120.680 120.680 120.203 0.477 RESID 202 (L): HA 3.980 3.980 3.897 0.083 RESID 202 (L): C 179.030 179.030 178.385 0.645 RESID 202 (L): CA 58.430 58.430 57.927 0.503 RESID 202 (L): CB 41.620 41.620 41.469 0.151 RESID 202 (L): H 8.470 8.470 8.627 -0.157 RESID 203 (S): N 113.290 113.290 113.803 -0.513 RESID 203 (S): HA 4.180 4.180 4.053 0.127 RESID 203 (S): C 177.300 177.300 176.704 0.596 RESID 203 (S): CA 62.080 62.080 61.880 0.200 RESID 203 (S): CB 63.030 63.030 62.771 0.259 RESID 203 (S): H 8.210 8.210 8.618 -0.408 RESID 204 (S): N 117.500 117.500 118.211 -0.711 RESID 204 (S): HA 4.050 4.050 4.200 -0.150 RESID 204 (S): C 177.570 177.570 176.513 1.057 RESID 204 (S): CA 61.880 61.880 62.352 -0.472 RESID 204 (S): CB 63.510 63.510 62.980 0.530 RESID 204 (S): H 7.730 7.730 8.143 -0.413 RESID 205 (M): N 122.500 122.500 120.152 2.348 RESID 205 (M): HA 4.140 4.140 4.265 -0.125 RESID 205 (M): C 177.680 177.680 178.014 -0.334 RESID 205 (M): CA 60.140 60.140 59.108 1.032 RESID 205 (M): CB 33.460 33.460 32.399 1.061 RESID 205 (M): H 8.170 8.170 8.558 -0.388 RESID 206 (K): N 121.410 121.410 120.404 1.006 RESID 206 (K): HA 3.750 3.750 3.980 -0.230 RESID 206 (K): C 178.780 178.780 178.967 -0.187 RESID 206 (K): CA 60.330 60.330 60.081 0.249 RESID 206 (K): CB 32.270 32.270 32.483 -0.213 RESID 206 (K): H 8.810 8.810 8.636 0.174 RESID 207 (T): N 116.580 116.580 117.316 -0.736 RESID 207 (T): HA 4.060 4.060 3.958 0.102 RESID 207 (T): C 176.730 176.730 176.970 -0.240 RESID 207 (T): CA 67.150 67.150 67.166 -0.016 RESID 207 (T): CB 69.220 69.220 68.486 0.734 RESID 207 (T): H 7.930 7.930 8.088 -0.158 RESID 208 (Q): N 121.390 121.390 120.514 0.876 RESID 208 (Q): HA 4.060 4.060 3.984 0.076 RESID 208 (Q): C 178.550 178.550 178.470 0.080 RESID 208 (Q): CA 59.300 59.300 59.123 0.177 RESID 208 (Q): CB 28.860 28.860 28.250 0.611 RESID 208 (Q): H 7.600 7.600 8.513 -0.913 RESID 209 (H): N 122.360 122.360 118.805 3.555 RESID 209 (H): HA 3.830 3.830 4.318 -0.488 RESID 209 (H): C 176.390 176.390 177.535 -1.145 RESID 209 (H): CA 61.720 61.720 59.904 1.816 RESID 209 (H): CB 29.100 29.100 30.130 -1.030 RESID 209 (H): H 8.980 8.980 8.339 0.641 RESID 210 (D): N 120.740 120.740 121.047 -0.307 RESID 210 (D): HA 4.350 4.350 4.396 -0.046 RESID 210 (D): C 179.490 179.490 178.104 1.386 RESID 210 (D): CA 57.920 57.920 58.020 -0.101 RESID 210 (D): CB 40.590 40.590 40.888 -0.298 RESID 210 (D): H 8.770 8.770 8.407 0.363 RESID 211 (E): N 119.010 119.010 120.569 -1.559 RESID 211 (E): HA 3.970 3.970 4.005 -0.035 RESID 211 (E): C 179.070 179.070 178.978 0.092 RESID 211 (E): CA 59.300 59.300 59.536 -0.236 RESID 211 (E): CB 29.490 29.490 29.723 -0.233 RESID 211 (E): H 7.850 7.850 8.348 -0.498 RESID 212 (L): N 122.500 122.500 120.383 2.117 RESID 212 (L): HA 4.070 4.070 4.003 0.067 RESID 212 (L): C 179.340 179.340 179.390 -0.050 RESID 212 (L): CA 58.390 58.390 57.941 0.449 RESID 212 (L): CB 42.180 42.180 41.778 0.402 RESID 212 (L): H 8.070 8.070 8.325 -0.255 RESID 213 (L): N 118.110 118.110 118.883 -0.773 RESID 213 (L): HA 4.200 4.200 3.667 0.533 RESID 213 (L): C 179.610 179.610 178.911 0.699 RESID 213 (L): CA 58.750 58.750 57.984 0.766 RESID 213 (L): CB 41.230 41.230 41.196 0.034 RESID 213 (L): H 8.370 8.370 8.088 0.282 RESID 214 (K): N 117.290 117.290 120.110 -2.820 RESID 214 (K): HA 3.830 3.830 3.889 -0.059 RESID 214 (K): C 179.900 179.900 178.968 0.932 RESID 214 (K): CA 60.330 60.330 59.829 0.501 RESID 214 (K): CB 32.350 32.350 32.322 0.028 RESID 214 (K): H 7.560 7.560 8.432 -0.872 RESID 215 (K): N 120.330 120.330 118.826 1.504 RESID 215 (K): HA 4.020 4.020 4.069 -0.049 RESID 215 (K): C 180.550 180.550 179.422 1.128 RESID 215 (K): CA 60.100 60.100 59.057 1.043 RESID 215 (K): CB 32.740 32.740 32.013 0.727 RESID 215 (K): H 7.830 7.830 8.117 -0.287 RESID 216 (F): N 117.370 117.370 117.406 -0.036 RESID 216 (F): HA 4.080 4.080 4.299 -0.219 RESID 216 (F): C 178.200 178.200 177.924 0.276 RESID 216 (F): CA 62.120 62.120 60.865 1.255 RESID 216 (F): CB 39.720 39.720 37.948 1.772 RESID 216 (F): H 8.010 8.010 8.654 -0.644 RESID 217 (A): N 118.990 118.990 120.972 -1.982 RESID 217 (A): HA 4.110 4.110 4.701 -0.591 RESID 217 (A): C 177.330 177.330 178.230 -0.900 RESID 217 (A): CA 53.750 53.750 52.770 0.980 RESID 217 (A): CB 17.600 17.600 18.811 -1.211 RESID 217 (A): H 7.720 7.720 7.946 -0.226 RESID 218 (A): N 118.690 118.690 120.977 -2.287 RESID 218 (A): HA 4.360 4.360 4.382 -0.022 RESID 218 (A): C 177.930 177.930 177.814 0.116 RESID 218 (A): CA 52.090 52.090 53.121 -1.032 RESID 218 (A): CB 19.740 19.740 19.732 0.008 RESID 218 (A): H 7.280 7.280 7.843 -0.563 RESID 219 (L): N 119.980 119.980 120.660 -0.680 RESID 219 (L): HA 4.270 4.270 4.630 -0.360 RESID 219 (L): C 176.150 176.150 174.877 1.273 RESID 219 (L): CA 56.170 56.170 54.048 2.122 RESID 219 (L): CB 42.810 42.810 44.693 -1.883 RESID 219 (L): H 7.050 7.050 7.917 -0.867 RESID 220 (T): N 112.070 112.070 114.540 -2.470 RESID 220 (T): HA 4.700 4.700 4.664 0.036 RESID 220 (T): C 173.400 173.400 173.322 0.078 RESID 220 (T): CA 58.190 58.190 58.513 -0.323 RESID 220 (T): CB 70.960 70.960 68.892 2.068 RESID 220 (T): H 8.040 8.040 8.133 -0.093 RESID 221 (P): HA 4.710 4.710 4.629 0.081 RESID 221 (P): C 176.720 176.720 176.759 -0.039 RESID 221 (P): CA 62.910 62.910 62.042 0.868 RESID 221 (P): CB 34.250 34.250 32.994 1.256 RESID 222 (T): N 120.460 120.460 117.443 3.017 RESID 222 (T): HA 4.250 4.250 4.481 -0.231 RESID 222 (T): C 175.190 175.190 174.758 0.432 RESID 222 (T): CA 64.650 64.650 62.345 2.305 RESID 222 (T): CB 70.410 70.410 67.915 2.495 RESID 222 (T): H 8.530 8.530 8.468 0.062 RESID 223 (F): N 122.260 122.260 121.886 0.374 RESID 223 (F): HA 4.990 4.990 4.674 0.316 RESID 223 (F): C 172.560 172.560 174.590 -2.030 RESID 223 (F): CA 56.770 56.770 57.222 -0.452 RESID 223 (F): CB 40.590 40.590 39.118 1.472 RESID 223 (F): H 8.950 8.950 7.725 1.225 RESID 224 (L): N 123.440 123.440 119.862 3.578 RESID 224 (L): HA 4.670 4.670 4.353 0.317 RESID 224 (L): C 175.090 175.090 177.043 -1.953 RESID 224 (L): CA 54.030 54.030 53.904 0.126 RESID 224 (L): CB 46.300 46.300 43.064 3.236 RESID 224 (L): H 7.210 7.210 7.254 -0.044 RESID 225 (T): N 113.010 113.010 111.682 1.328 RESID 225 (T): HA 4.790 4.790 4.515 0.275 RESID 225 (T): C 176.130 176.130 174.206 1.924 RESID 225 (T): CA 59.860 59.860 60.881 -1.021 RESID 225 (T): CB 72.860 72.860 69.876 2.984 RESID 225 (T): H 9.200 9.200 8.133 1.067 RESID 226 (S): N 115.350 115.350 116.871 -1.521 RESID 226 (S): C 177.410 177.410 175.855 1.555 RESID 226 (S): CA 57.400 57.400 58.464 -1.063 RESID 226 (S): CB 66.200 66.200 63.987 2.213 RESID 226 (S): H 8.830 8.830 8.447 0.383 RESID 227 (E): N 121.200 121.200 124.168 -2.968 RESID 227 (E): HA 4.020 4.020 3.918 0.102 RESID 227 (E): C 177.680 177.680 177.696 -0.016 RESID 227 (E): CA 59.500 59.500 59.136 0.364 RESID 227 (E): CB 29.570 29.570 29.276 0.293 RESID 227 (E): H 8.320 8.320 8.996 -0.676 RESID 228 (D): N 115.350 115.350 117.930 -2.580 RESID 228 (D): HA 4.550 4.550 4.380 0.170 RESID 228 (D): C 177.640 177.640 178.082 -0.442 RESID 228 (D): CA 57.400 57.400 56.679 0.721 RESID 228 (D): CB 43.050 43.050 40.672 2.378 RESID 228 (D): H 7.570 7.570 8.375 -0.805 RESID 229 (I): N 108.150 108.150 115.370 -7.220 RESID 229 (I): HA 4.510 4.510 4.273 0.237 RESID 229 (I): C 173.130 173.130 177.638 -4.508 RESID 229 (I): CA 61.290 61.290 62.755 -1.465 RESID 229 (I): CB 39.400 39.400 38.284 1.116 RESID 229 (I): H 7.190 7.190 7.453 -0.263 RESID 230 (S): N 115.290 115.290 117.188 -1.898 RESID 230 (S): HA 4.760 4.760 3.888 0.872 RESID 230 (S): C 176.060 176.060 174.141 1.919 RESID 230 (S): CA 57.920 57.920 56.552 1.368 RESID 230 (S): CB 66.120 66.120 61.592 4.528 RESID 230 (S): H 7.460 7.460 8.167 -0.707 RESID 231 (G): C 173.260 173.260 173.098 0.162 RESID 231 (G): CA 45.550 45.550 45.054 0.496 RESID 232 (Y): N 115.290 115.290 117.038 -1.748 RESID 232 (Y): HA 4.700 4.700 4.723 -0.023 RESID 232 (Y): C 172.820 172.820 173.596 -0.776 RESID 232 (Y): CA 55.100 55.100 55.175 -0.075 RESID 232 (Y): CB 39.800 39.800 39.450 0.350 RESID 232 (Y): H 7.370 7.370 7.380 -0.010 RESID 233 (L): N 120.980 120.980 121.740 -0.760 RESID 233 (L): HA 4.430 4.430 4.536 -0.106 RESID 233 (L): C 176.360 176.360 177.535 -1.175 RESID 233 (L): CA 55.660 55.660 54.486 1.173 RESID 233 (L): CB 40.430 40.430 42.453 -2.023 RESID 233 (L): H 8.830 8.830 8.577 0.253 RESID 234 (T): N 116.170 116.170 114.441 1.729 RESID 234 (T): HA 4.010 4.010 3.548 0.462 RESID 234 (T): C 173.070 173.070 173.909 -0.839 RESID 234 (T): CA 62.910 62.910 63.823 -0.913 RESID 234 (T): CB 70.170 70.170 68.702 1.468 RESID 234 (T): H 8.050 8.050 8.455 -0.405 RESID 235 (V): N 117.640 117.640 115.454 2.186 RESID 235 (V): HA 4.210 4.210 4.336 -0.126 RESID 235 (V): C 172.330 172.330 173.370 -1.040 RESID 235 (V): CA 58.750 58.750 58.078 0.672 RESID 235 (V): CB 35.880 35.880 32.626 3.254 RESID 235 (V): H 7.160 7.160 7.248 -0.088 RESID 236 (P): HA 4.190 4.190 4.513 -0.323 RESID 236 (P): C 173.710 173.710 175.846 -2.136 RESID 236 (P): CA 62.830 62.830 61.459 1.371 RESID 236 (P): CB 32.270 32.270 32.782 -0.512 RESID 237 (E): N 113.540 113.540 118.246 -4.706 RESID 237 (E): HA 4.380 4.380 4.120 0.260 RESID 237 (E): C 176.690 176.690 178.191 -1.501 RESID 237 (E): CA 53.750 53.750 55.111 -1.361 RESID 237 (E): CB 33.220 33.220 30.613 2.607 RESID 237 (E): H 7.930 7.930 8.251 -0.321 RESID 238 (Y): N 119.400 119.400 119.555 -0.155 RESID 238 (Y): HA 4.000 4.000 4.070 -0.070 RESID 238 (Y): C 177.610 177.610 176.535 1.075 RESID 238 (Y): CA 62.630 62.630 60.486 2.143 RESID 238 (Y): CB 37.740 37.740 38.400 -0.660 RESID 238 (Y): H 8.490 8.490 8.675 -0.185 RESID 239 (G): N 104.160 104.160 103.513 0.647 RESID 239 (G): C 173.350 173.350 173.250 0.100 RESID 239 (G): CA 45.270 45.270 44.937 0.333 RESID 239 (G): H 7.960 7.960 7.871 0.089 RESID 240 (A): N 121.860 121.860 124.051 -2.191 RESID 240 (A): HA 4.170 4.170 4.777 -0.607 RESID 240 (A): C 172.160 172.160 174.379 -2.219 RESID 240 (A): CA 50.110 50.110 48.731 1.379 RESID 240 (A): CB 20.930 20.930 20.068 0.862 RESID 240 (A): H 6.910 6.910 7.859 -0.949 RESID 241 (P): HA 4.550 4.550 2.818 1.732 RESID 241 (P): C 176.610 176.610 174.799 1.811 RESID 241 (P): CA 61.520 61.520 62.338 -0.818 RESID 241 (P): CB 33.300 33.300 32.720 0.580 RESID 242 (M): N 114.000 114.000 119.429 -5.429 RESID 242 (M): HA 4.390 4.390 4.411 -0.021 RESID 242 (M): C 173.960 173.960 173.874 0.086 RESID 242 (M): CA 54.660 54.660 54.277 0.383 RESID 242 (M): CB 34.170 34.170 36.975 -2.805 RESID 242 (M): H 8.040 8.040 7.652 0.388 RESID 243 (N): N 119.570 119.570 119.643 -0.073 RESID 243 (N): HA 4.940 4.940 4.914 0.026 RESID 243 (N): C 174.320 174.320 175.424 -1.104 RESID 243 (N): CA 53.080 53.080 52.558 0.522 RESID 243 (N): CB 38.850 38.850 38.846 0.004 RESID 243 (N): H 7.960 7.960 7.865 0.095 RESID 244 (A): N 132.250 132.250 129.575 2.675 RESID 244 (A): C 181.580 181.580 178.678 2.902 RESID 244 (A): CA 55.770 55.770 55.228 0.542 RESID 244 (A): CB 19.030 19.030 18.940 0.090 RESID 244 (A): H 12.110 12.110 8.465 3.645 RESID 245 (A): N 125.780 125.780 120.760 5.020 RESID 245 (A): HA 3.870 3.870 4.035 -0.165 RESID 245 (A): C 180.640 180.640 179.509 1.131 RESID 245 (A): CA 55.660 55.660 55.250 0.410 RESID 245 (A): CB 17.840 17.840 18.263 -0.423 RESID 245 (A): H 10.240 10.240 8.829 1.411 RESID 246 (K): N 119.810 119.810 119.130 0.680 RESID 246 (K): HA 3.830 3.830 4.150 -0.320 RESID 246 (K): C 180.500 180.500 178.191 2.309 RESID 246 (K): CA 59.900 59.900 58.694 1.206 RESID 246 (K): CB 31.320 31.320 32.209 -0.889 RESID 246 (K): H 8.470 8.470 7.974 0.496 RESID 247 (W): N 121.170 121.170 121.740 -0.570 RESID 247 (W): HA 4.620 4.620 4.440 0.180 RESID 247 (W): C 176.510 176.510 178.057 -1.547 RESID 247 (W): CA 59.820 59.820 59.895 -0.075 RESID 247 (W): CB 29.570 29.570 29.762 -0.192 RESID 247 (W): H 8.330 8.330 8.278 0.052 RESID 248 (A): N 119.130 119.130 120.550 -1.420 RESID 248 (A): HA 4.540 4.540 3.855 0.685 RESID 248 (A): C 182.110 182.110 178.680 3.430 RESID 248 (A): CA 54.190 54.190 54.942 -0.752 RESID 248 (A): CB 18.710 18.710 18.078 0.632 RESID 248 (A): H 7.990 7.990 8.672 -0.682 RESID 249 (K): N 116.000 116.000 118.985 -2.985 RESID 249 (K): HA 3.970 3.970 4.106 -0.136 RESID 249 (K): C 179.380 179.380 178.853 0.527 RESID 249 (K): CA 58.710 58.710 59.374 -0.665 RESID 249 (K): CB 32.510 32.510 32.640 -0.130 RESID 249 (K): H 6.900 6.900 7.764 -0.864 RESID 250 (V): N 122.270 122.270 116.012 6.258 RESID 250 (V): HA 3.340 3.340 3.632 -0.292 RESID 250 (V): C 178.160 178.160 177.706 0.454 RESID 250 (V): CA 66.760 66.760 66.297 0.463 RESID 250 (V): CB 30.840 30.840 31.537 -0.697 RESID 250 (V): H 7.050 7.050 8.016 -0.966 RESID 251 (E): N 120.520 120.520 119.990 0.530 RESID 251 (E): HA 3.180 3.180 4.091 -0.911 RESID 251 (E): C 179.480 179.480 178.822 0.658 RESID 251 (E): CA 60.690 60.690 58.153 2.537 RESID 251 (E): CB 28.070 28.070 29.142 -1.072 RESID 251 (E): H 8.020 8.020 8.703 -0.683 RESID 252 (G): N 102.930 102.930 108.442 -5.512 RESID 252 (G): C 176.920 176.920 176.354 0.566 RESID 252 (G): CA 47.410 47.410 47.259 0.151 RESID 252 (G): H 7.830 7.830 7.987 -0.157 RESID 253 (M): N 123.200 123.200 121.790 1.410 RESID 253 (M): HA 4.250 4.250 4.124 0.126 RESID 253 (M): C 179.370 179.370 178.529 0.841 RESID 253 (M): CA 59.300 59.300 59.464 -0.164 RESID 253 (M): CB 33.930 33.930 32.574 1.356 RESID 253 (M): H 7.890 7.890 7.935 -0.045 RESID 254 (I): N 120.150 120.150 120.336 -0.186 RESID 254 (I): HA 3.560 3.560 3.702 -0.142 RESID 254 (I): C 177.250 177.250 178.078 -0.828 RESID 254 (I): CA 66.520 66.520 65.667 0.853 RESID 254 (I): CB 38.290 38.290 37.635 0.655 RESID 254 (I): H 8.260 8.260 8.085 0.175 RESID 255 (H): N 119.810 119.810 119.161 0.649 RESID 255 (H): HA 4.000 4.000 4.201 -0.201 RESID 255 (H): C 176.460 176.460 177.524 -1.064 RESID 255 (H): CA 60.330 60.330 59.902 0.428 RESID 255 (H): CB 31.630 31.630 29.665 1.965 RESID 255 (H): H 8.900 8.900 8.934 -0.034 RESID 256 (G): N 103.160 103.160 107.375 -4.215 RESID 256 (G): C 176.320 176.320 176.371 -0.051 RESID 256 (G): CA 46.890 46.890 46.971 -0.081 RESID 256 (G): H 8.030 8.030 8.565 -0.535 RESID 257 (K): N 119.510 119.510 122.867 -3.357 RESID 257 (K): HA 4.000 4.000 4.027 -0.027 RESID 257 (K): C 178.660 178.660 179.556 -0.896 RESID 257 (K): CA 56.490 56.490 58.163 -1.673 RESID 257 (K): CB 31.550 31.550 31.838 -0.288 RESID 257 (K): H 7.120 7.120 8.088 -0.968 RESID 258 (L): N 120.570 120.570 119.813 0.757 RESID 258 (L): HA 3.930 3.930 4.023 -0.093 RESID 258 (L): C 177.230 177.230 177.304 -0.074 RESID 258 (L): CA 57.520 57.520 57.337 0.183 RESID 258 (L): CB 42.970 42.970 42.067 0.903 RESID 258 (L): H 8.060 8.060 8.287 -0.227 RESID 259 (E): N 114.590 114.590 116.012 -1.422 RESID 259 (E): HA 4.280 4.280 4.261 0.019 RESID 259 (E): C 176.230 176.230 176.443 -0.213 RESID 259 (E): CA 55.340 55.340 55.926 -0.586 RESID 259 (E): CB 29.330 29.330 29.662 -0.332 RESID 259 (E): H 7.330 7.330 7.831 -0.501 RESID 260 (S): N 115.240 115.240 116.783 -1.543 RESID 260 (S): HA 4.490 4.490 4.529 -0.039 RESID 260 (S): C 173.770 173.770 173.825 -0.055 RESID 260 (S): CA 58.350 58.350 57.775 0.575 RESID 260 (S): CB 65.090 65.090 63.909 1.181 RESID 260 (S): H 7.130 7.130 7.446 -0.316 RESID 261 (S): C 174.600 174.600 174.495 0.105 RESID 261 (S): CA 59.980 59.980 59.055 0.925 RESID 261 (S): CB 63.750 63.750 62.879 0.871 RESID 262 (E): N 121.800 121.800 122.072 -0.272 RESID 262 (E): HA 4.470 4.470 4.232 0.238 RESID 262 (E): C 174.650 174.650 175.416 -0.766 RESID 262 (E): CA 55.620 55.620 56.478 -0.858 RESID 262 (E): CB 30.210 30.210 28.423 1.787 RESID 262 (E): H 7.840 7.840 8.101 -0.261 RESID 263 (V): N 124.080 124.080 125.909 -1.829 RESID 263 (V): HA 4.250 4.250 4.348 -0.098 RESID 263 (V): C 174.460 174.460 174.816 -0.356 RESID 263 (V): CA 59.820 59.820 59.917 -0.097 RESID 263 (V): CB 33.620 33.620 32.623 0.997 RESID 263 (V): H 8.020 8.020 7.845 0.175 RESID 264 (P): HA 4.520 4.520 4.621 -0.101 RESID 266 (N): C 176.490 176.490 177.223 -0.733 RESID 266 (N): CA 54.780 54.780 55.979 -1.199 RESID 266 (N): CB 38.060 38.060 37.609 0.451 RESID 267 (L): N 120.680 120.680 120.719 -0.039 RESID 267 (L): HA 4.010 4.010 4.008 0.002 RESID 267 (L): C 178.050 178.050 178.149 -0.099 RESID 267 (L): CA 58.830 58.830 57.429 1.401 RESID 267 (L): CB 42.340 42.340 41.607 0.733 RESID 267 (L): H 7.660 7.660 7.888 -0.228 RESID 268 (K): N 116.740 116.740 119.488 -2.748 RESID 268 (K): HA 3.730 3.730 3.901 -0.171 RESID 268 (K): C 178.520 178.520 178.437 0.083 RESID 268 (K): CA 61.800 61.800 59.864 1.936 RESID 268 (K): CB 32.110 32.110 32.067 0.043 RESID 268 (K): H 8.280 8.280 8.287 -0.007 RESID 269 (A): N 121.270 121.270 121.745 -0.475 RESID 269 (A): HA 4.240 4.240 4.041 0.199 RESID 269 (A): C 180.890 180.890 179.711 1.179 RESID 269 (A): CA 55.180 55.180 55.118 0.062 RESID 269 (A): CB 18.470 18.470 18.426 0.044 RESID 269 (A): H 7.710 7.710 7.799 -0.089 RESID 270 (L): N 119.980 119.980 119.258 0.722 RESID 270 (L): HA 4.090 4.090 4.049 0.041 RESID 270 (L): C 179.330 179.330 179.317 0.013 RESID 270 (L): CA 58.070 58.070 57.815 0.255 RESID 270 (L): CB 42.420 42.420 41.415 1.005 RESID 270 (L): H 7.750 7.750 8.018 -0.268 RESID 271 (V): N 118.450 118.450 116.753 1.697 RESID 271 (V): HA 3.830 3.830 3.971 -0.141 RESID 271 (V): C 177.110 177.110 177.813 -0.703 RESID 271 (V): CA 67.710 67.710 65.880 1.829 RESID 271 (V): CB 31.710 31.710 30.330 1.380 RESID 271 (V): H 8.560 8.560 8.476 0.084 RESID 272 (A): N 122.560 122.560 123.123 -0.563 RESID 272 (A): HA 3.880 3.880 4.035 -0.155 RESID 272 (A): C 178.700 178.700 179.784 -1.084 RESID 272 (A): CA 56.130 56.130 55.544 0.586 RESID 272 (A): CB 18.390 18.390 18.218 0.172 RESID 272 (A): H 8.120 8.120 8.350 -0.230 RESID 273 (E): N 117.290 117.290 119.037 -1.747 RESID 273 (E): HA 3.990 3.990 4.115 -0.125 RESID 273 (E): C 178.630 178.630 178.980 -0.350 RESID 273 (E): CA 60.140 60.140 58.990 1.150 RESID 273 (E): CB 29.970 29.970 29.412 0.558 RESID 273 (E): H 7.670 7.670 8.126 -0.456 RESID 274 (L): N 120.450 120.450 122.172 -1.722 RESID 274 (L): HA 4.000 4.000 3.985 0.015 RESID 274 (L): C 178.400 178.400 178.748 -0.348 RESID 274 (L): CA 58.910 58.910 58.075 0.835 RESID 274 (L): CB 43.530 43.530 41.780 1.750 RESID 274 (L): H 8.420 8.420 8.333 0.087 RESID 275 (I): N 117.580 117.580 119.636 -2.056 RESID 275 (I): HA 3.530 3.530 3.517 0.013 RESID 275 (I): C 178.850 178.850 178.089 0.761 RESID 275 (I): CA 66.080 66.080 65.892 0.188 RESID 275 (I): CB 38.770 38.770 37.532 1.238 RESID 275 (I): H 8.700 8.700 8.432 0.268 RESID 276 (E): N 119.100 119.100 119.863 -0.763 RESID 276 (E): HA 4.000 4.000 3.925 0.075 RESID 276 (E): C 178.540 178.540 179.051 -0.511 RESID 276 (E): CA 60.450 60.450 59.699 0.751 RESID 276 (E): CB 30.520 30.520 29.488 1.032 RESID 276 (E): H 7.950 7.950 8.177 -0.227 RESID 277 (L): N 120.590 120.590 118.996 1.594 RESID 277 (L): HA 4.220 4.220 4.050 0.170 RESID 277 (L): C 179.520 179.520 179.347 0.173 RESID 277 (L): CA 58.350 58.350 57.858 0.492 RESID 277 (L): CB 43.290 43.290 41.784 1.506 RESID 277 (L): H 8.550 8.550 8.349 0.201 RESID 278 (R): N 116.470 116.470 119.516 -3.046 RESID 278 (R): HA 3.740 3.740 4.066 -0.326 RESID 278 (R): C 179.190 179.190 178.532 0.658 RESID 278 (R): CA 61.680 61.680 59.514 2.166 RESID 278 (R): CB 31.400 31.400 30.348 1.052 RESID 278 (R): H 8.590 8.590 8.489 0.101 RESID 279 (A): N 120.470 120.470 123.149 -2.679 RESID 279 (A): HA 3.910 3.910 4.067 -0.157 RESID 279 (A): C 181.350 181.350 179.752 1.598 RESID 279 (A): CA 55.700 55.700 55.081 0.619 RESID 279 (A): CB 17.280 17.280 18.411 -1.131 RESID 279 (A): H 8.050 8.050 8.213 -0.163 RESID 280 (Q): N 120.070 120.070 118.035 2.035 RESID 280 (Q): HA 4.020 4.020 3.921 0.099 RESID 280 (Q): C 179.490 179.490 178.616 0.874 RESID 280 (Q): CA 59.300 59.300 59.059 0.241 RESID 280 (Q): CB 29.180 29.180 28.754 0.426 RESID 280 (Q): H 8.300 8.300 8.102 0.198 RESID 281 (M): N 119.810 119.810 119.342 0.468 RESID 281 (M): HA 3.730 3.730 4.241 -0.511 RESID 281 (M): C 177.490 177.490 178.147 -0.657 RESID 281 (M): CA 60.690 60.690 57.657 3.033 RESID 281 (M): CB 33.930 33.930 32.615 1.315 RESID 281 (M): H 8.420 8.420 8.233 0.187 RESID 282 (M): N 114.000 114.000 119.800 -5.800 RESID 282 (M): HA 3.880 3.880 4.180 -0.300 RESID 282 (M): C 177.650 177.650 177.555 0.095 RESID 282 (M): CA 58.670 58.670 59.057 -0.388 RESID 282 (M): CB 33.300 33.300 32.649 0.651 RESID 282 (M): H 7.890 7.890 8.295 -0.405 RESID 283 (A): N 119.970 119.970 123.313 -3.343 RESID 283 (A): HA 4.140 4.140 4.030 0.110 RESID 283 (A): C 180.580 180.580 179.469 1.111 RESID 283 (A): CA 54.110 54.110 55.102 -0.992 RESID 283 (A): CB 17.680 17.680 18.188 -0.508 RESID 283 (A): H 7.580 7.580 8.152 -0.572 RESID 284 (L): N 120.920 120.920 118.442 2.478 RESID 284 (L): HA 3.960 3.960 4.035 -0.075 RESID 284 (L): C 177.910 177.910 179.301 -1.391 RESID 284 (L): CA 57.920 57.920 57.170 0.750 RESID 284 (L): CB 42.500 42.500 41.946 0.555 RESID 284 (L): H 7.460 7.460 8.055 -0.595 RESID 285 (L): N 116.470 116.470 120.447 -3.977 RESID 285 (L): HA 3.680 3.680 3.568 0.112 RESID 285 (L): C 178.310 178.310 177.086 1.224 RESID 285 (L): CA 57.440 57.440 57.198 0.242 RESID 285 (L): CB 43.050 43.050 41.872 1.178 RESID 285 (L): H 6.980 6.980 7.924 -0.944 RESID 286 (Y): N 111.080 111.080 114.947 -3.867 RESID 286 (Y): HA 4.900 4.900 4.465 0.435 RESID 286 (Y): C 176.090 176.090 175.442 0.648 RESID 286 (Y): CA 56.050 56.050 57.509 -1.459 RESID 286 (Y): CB 40.910 40.910 38.035 2.875 RESID 286 (Y): H 7.660 7.660 7.765 -0.105 RESID 287 (G): N 108.260 108.260 110.239 -1.979 RESID 287 (G): CA 44.320 44.320 42.699 1.621 RESID 287 (G): H 7.750 7.750 7.733 0.017 RESID 289 (I): HA 3.490 3.490 3.952 -0.462 RESID 289 (I): CA 63.580 63.580 61.722 1.858 RESID 289 (I): CB 38.280 38.280 37.582 0.698 RESID 290 (G): CA 45.740 45.740 45.258 0.482 N HA C CA CB H RESID 71 (T): -4.553 -0.167 1.480 -0.009 1.040 -0.632 RESID 72 (L): -1.461 ----- 0.045 -0.230 0.142 0.489 RESID 73 (D): -1.073 -0.070 1.101 0.715 0.328 -0.397 RESID 74 (V): 2.290 0.050 1.363 0.104 0.030 0.032 RESID 75 (L): 1.091 0.134 0.067 -0.288 1.727 -0.015 RESID 76 (R): -0.599 -0.178 -1.011 1.171 0.369 0.112 RESID 77 (G): -3.706 ----- 0.001 0.414 ----- -0.677 RESID 78 (E): -2.911 0.137 -0.156 -0.053 2.221 -0.176 RESID 79 (L): -4.435 0.532 0.530 -1.346 3.393 -0.185 RESID 80 (R): 0.277 -0.231 -0.298 2.849 1.676 0.076 RESID 81 (G): 0.968 ----- -2.747 1.062 ----- 0.374 RESID 82 (Q): ----- ----- 1.052 -0.413 0.411 ----- RESID 83 (R): 0.303 -0.219 -0.924 0.375 -0.177 -1.066 RESID 84 (E): -2.274 -0.356 0.194 1.638 -0.328 -0.094 RESID 85 (A): 0.265 0.055 0.710 0.378 -0.218 0.191 RESID 86 (F): -0.582 0.051 0.264 0.225 0.166 -0.709 RESID 87 (L): -2.608 0.061 0.424 -0.301 0.421 -0.854 RESID 88 (S): -1.385 -0.029 -1.141 0.559 ----- -0.294 RESID 89 (E): -0.673 -0.020 0.177 0.255 0.367 -0.429 RESID 90 (I): -0.169 -0.208 -1.145 0.771 -0.086 -0.741 RESID 91 (I): -3.207 -0.436 -0.678 2.557 0.411 -0.335 RESID 92 (K): -2.754 -0.054 -0.855 -0.439 -0.013 -0.637 RESID 93 (S): -0.734 0.199 0.076 -2.484 2.090 -0.110 RESID 94 (D): -4.434 0.210 0.875 1.324 1.020 -0.067 RESID 95 (G): 1.258 ----- -0.542 -0.354 ----- 0.537 RESID 97 (F): ----- 0.093 -0.707 0.489 -0.748 ----- RESID 98 (T): -0.949 0.426 1.868 0.709 0.599 0.176 RESID 99 (I): -2.969 0.149 -0.660 -3.600 -0.966 1.371 RESID 100 (L): 1.590 0.120 1.972 -0.049 -0.043 -0.809 RESID 101 (Q): 2.067 -0.077 ----- 0.486 2.832 0.152 RESID 102 (L): ----- ----- -0.259 0.617 -0.396 ----- RESID 103 (V): 0.422 -0.097 -0.190 -0.328 0.757 0.215 RESID 104 (G): 0.844 ----- -0.950 0.929 ----- -0.350 RESID 105 (Y): -1.956 -0.567 -0.798 3.858 -0.315 -0.108 RESID 106 (L): -0.595 0.050 -0.429 0.452 1.006 -0.964 RESID 107 (R): -1.414 -0.236 0.715 0.630 1.591 0.219 RESID 108 (V): 2.323 -0.246 0.406 0.719 -0.964 0.162 RESID 109 (V): -7.718 0.698 -2.812 -3.050 -0.731 -0.148 RESID 110 (D): 3.754 0.301 -0.985 2.197 3.788 -1.089 RESID 111 (T): -10.973 0.966 -1.779 -5.672 1.168 -1.537 RESID 112 (D): -3.652 -0.581 0.618 0.523 -1.121 0.556 RESID 113 (L): 2.074 -0.121 3.385 -0.829 -1.028 1.736 RESID 114 (L): 0.074 -0.037 1.023 0.148 -0.394 0.907 RESID 115 (L): 0.197 -0.235 -2.547 0.632 3.570 0.001 RESID 116 (K): -0.243 -0.247 0.456 0.351 -0.296 -0.275 RESID 117 (V): 1.010 -0.426 -0.611 1.826 -0.038 -0.132 RESID 118 (D): 4.957 -0.182 0.462 0.482 0.904 0.338 RESID 119 (S): 2.787 -0.146 1.030 0.794 -0.006 -0.325 RESID 120 (T): 3.875 0.007 0.638 0.641 0.073 0.244 RESID 121 (K): -0.298 -0.043 -0.189 0.521 2.316 -1.432 RESID 122 (V): 4.086 -0.641 1.582 3.036 1.981 -0.155 RESID 123 (D): 1.065 0.083 0.262 -0.279 0.828 0.036 RESID 124 (E): 0.017 -0.091 0.923 0.931 0.604 0.153 RESID 125 (A): -1.367 -0.271 -0.780 0.531 1.790 0.071 RESID 126 (G): 0.291 ----- -0.463 0.363 ----- -0.089 RESID 127 (K): -1.089 0.011 1.304 0.342 0.650 -0.229 RESID 128 (K): -1.045 0.066 1.047 -0.975 -0.092 -0.725 RESID 129 (V): 0.467 -0.118 -0.650 0.476 0.650 -0.082 RESID 130 (K): 0.321 -0.305 -0.405 0.700 1.433 0.444 RESID 131 (A): -3.284 0.172 1.337 -0.009 0.455 -0.455 RESID 132 (Y): 0.168 0.301 -1.283 -0.076 0.205 -0.288 RESID 133 (L): -0.873 0.318 -0.623 -0.119 -1.225 -0.143 RESID 134 (E): 0.858 -0.340 1.131 1.083 0.832 -0.374 RESID 135 (K): 1.171 -0.064 0.446 0.704 -0.238 -0.128 RESID 136 (I): -2.293 0.265 -1.438 0.218 -0.817 -0.254 RESID 137 (G): -1.660 ----- 1.502 0.758 ----- -0.635 RESID 138 (I): 3.593 -0.136 -0.678 0.255 -1.797 0.309 RESID 139 (R): 0.488 0.025 1.044 0.454 -1.210 -0.170 RESID 140 (G): -1.770 ----- 0.092 1.072 ----- -0.130 RESID 141 (D): ----- -0.027 -1.598 -0.928 -0.880 ----- RESID 142 (S): -2.573 -0.049 -0.378 -0.201 2.661 -0.339 RESID 143 (V): 4.878 -0.184 -0.978 1.047 -0.653 0.511 RESID 144 (E): 0.723 -0.529 -1.411 4.498 -0.362 1.063 RESID 145 (A): -3.734 0.057 0.813 0.144 1.155 -0.278 RESID 146 (A): -1.375 0.114 -0.296 0.074 0.112 -0.195 RESID 147 (L): 2.355 -0.185 0.506 0.474 1.239 0.281 RESID 148 (D): 1.007 0.266 0.705 0.176 -0.150 0.443 RESID 149 (N): 0.109 0.183 0.193 -0.314 -0.199 -0.492 RESID 150 (L): 1.216 -0.220 -0.851 0.736 0.364 0.114 RESID 151 (M): -4.218 0.340 0.892 -0.800 -0.455 0.643 RESID 152 (I): -0.197 0.181 0.228 0.029 1.116 -0.291 RESID 153 (K): -0.768 0.178 0.288 0.900 1.629 -0.444 RESID 154 (V): 0.112 0.066 -0.227 0.547 1.100 0.604 RESID 155 (Y): -0.286 -0.057 0.479 3.334 0.891 0.364 RESID 156 (E): -0.898 0.191 0.718 -0.439 0.726 -0.346 RESID 157 (I): 2.000 0.116 -0.068 0.294 0.951 -0.088 RESID 158 (T): -0.455 0.033 -0.647 -0.841 0.455 -0.236 RESID 159 (K): 2.006 -0.136 0.292 1.000 -0.508 -0.193 RESID 160 (G): -3.325 ----- 0.064 0.577 ----- -0.183 RESID 161 (T): -3.183 -0.249 -0.346 1.628 -0.946 0.019 RESID 162 (V): 5.931 -0.185 1.258 0.233 0.481 -0.066 RESID 163 (E): 2.110 -0.290 0.894 0.928 -0.404 0.527 RESID 164 (S): -2.229 -0.076 -0.228 0.652 -0.003 -0.227 RESID 165 (S): ----- ----- 0.874 -1.794 1.812 ----- RESID 166 (A): 2.543 0.217 0.993 0.062 0.826 0.235 RESID 167 (Q): -3.141 0.001 1.250 0.553 0.687 -0.540 RESID 168 (G): 2.683 ----- 0.859 1.388 ----- 0.808 RESID 169 (T): -5.781 -0.173 0.788 1.033 0.357 -0.192 RESID 170 (D): -2.166 0.050 0.898 1.484 0.427 -0.148 RESID 171 (S): 5.035 -0.140 0.789 0.617 -0.527 0.552 RESID 172 (E): -0.652 0.031 0.756 -0.315 -0.075 -0.186 RESID 173 (E): 0.011 -0.115 0.153 1.231 0.459 0.266 RESID 174 (L): 2.297 0.124 -0.443 1.027 -0.607 0.213 RESID 175 (K): -1.832 -0.010 -0.148 0.703 0.098 -0.282 RESID 176 (T): -1.947 -0.208 0.405 0.245 0.986 -0.545 RESID 177 (L): 1.467 -0.385 -0.258 0.431 1.065 -0.283 RESID 178 (L): -2.436 0.049 0.378 0.472 1.064 0.712 RESID 179 (L): -1.230 -0.295 -0.370 1.534 1.361 -0.357 RESID 180 (K): 0.790 0.033 -0.706 -0.614 -0.584 -0.730 RESID 181 (F): -2.000 0.509 0.720 -3.545 -0.520 0.205 RESID 182 (S): -1.416 -0.137 0.380 -0.506 0.840 -0.150 RESID 183 (E): -1.585 0.106 1.436 0.224 0.295 -0.001 RESID 184 (D): 0.924 0.137 1.045 -0.235 0.064 0.467 RESID 185 (L): 0.415 0.099 0.505 0.064 0.670 -0.017 RESID 186 (K): 0.427 0.255 0.176 -0.107 0.099 -0.095 RESID 187 (A): -1.326 0.049 0.440 -0.020 0.146 -0.315 RESID 188 (E): -0.283 0.130 -0.528 -0.193 0.815 -0.539 RESID 189 (Q): -2.329 0.290 1.071 0.436 0.875 -0.147 RESID 190 (E): -1.234 0.244 -0.709 -0.089 0.821 0.189 RESID 191 (L): -3.077 0.260 0.037 -1.335 0.485 -0.580 RESID 192 (H): -1.643 0.564 -1.318 -2.974 0.560 -0.844 RESID 193 (S): 0.304 0.588 ----- -1.162 1.512 -0.202 RESID 194 (E): ----- ----- -1.593 -0.727 0.410 ----- RESID 195 (A): -0.113 0.141 -0.725 -1.056 0.613 0.194 RESID 196 (K): 0.582 -0.051 1.161 2.974 -0.233 0.184 RESID 197 (G): 0.763 ----- 0.376 1.075 ----- 0.643 RESID 198 (G): -0.663 ----- -0.559 -0.149 ----- -0.649 RESID 199 (E): -0.281 -0.055 0.046 0.666 0.199 -0.100 RESID 200 (A): -0.282 0.047 0.697 -0.049 0.248 0.585 RESID 201 (L): -0.054 0.176 0.744 -0.287 -0.087 -0.677 RESID 202 (L): 0.477 0.083 0.645 0.503 0.151 -0.157 RESID 203 (S): -0.513 0.127 0.596 0.200 0.259 -0.408 RESID 204 (S): -0.711 -0.150 1.057 -0.472 0.530 -0.413 RESID 205 (M): 2.348 -0.125 -0.334 1.032 1.061 -0.388 RESID 206 (K): 1.006 -0.230 -0.187 0.249 -0.213 0.174 RESID 207 (T): -0.736 0.102 -0.240 -0.016 0.734 -0.158 RESID 208 (Q): 0.876 0.076 0.080 0.177 0.611 -0.913 RESID 209 (H): 3.555 -0.488 -1.145 1.816 -1.030 0.641 RESID 210 (D): -0.307 -0.046 1.386 -0.101 -0.298 0.363 RESID 211 (E): -1.559 -0.035 0.092 -0.236 -0.233 -0.498 RESID 212 (L): 2.117 0.067 -0.050 0.449 0.402 -0.255 RESID 213 (L): -0.773 0.533 0.699 0.766 0.034 0.282 RESID 214 (K): -2.820 -0.059 0.932 0.501 0.028 -0.872 RESID 215 (K): 1.504 -0.049 1.128 1.043 0.727 -0.287 RESID 216 (F): -0.036 -0.219 0.276 1.255 1.772 -0.644 RESID 217 (A): -1.982 -0.591 -0.900 0.980 -1.211 -0.226 RESID 218 (A): -2.287 -0.022 0.116 -1.032 0.008 -0.563 RESID 219 (L): -0.680 -0.360 1.273 2.122 -1.883 -0.867 RESID 220 (T): -2.470 0.036 0.078 -0.323 2.068 -0.093 RESID 221 (P): ----- 0.081 -0.039 0.868 1.256 ----- RESID 222 (T): 3.017 -0.231 0.432 2.305 2.495 0.062 RESID 223 (F): 0.374 0.316 -2.030 -0.452 1.472 1.225 RESID 224 (L): 3.578 0.317 -1.953 0.126 3.236 -0.044 RESID 225 (T): 1.328 0.275 1.924 -1.021 2.984 1.067 RESID 226 (S): -1.521 ----- 1.555 -1.063 2.213 0.383 RESID 227 (E): -2.968 0.102 -0.016 0.364 0.293 -0.676 RESID 228 (D): -2.580 0.170 -0.442 0.721 2.378 -0.805 RESID 229 (I): -7.220 0.237 -4.508 -1.465 1.116 -0.263 RESID 230 (S): -1.898 0.872 1.919 1.368 4.528 -0.707 RESID 231 (G): ----- ----- 0.162 0.496 ----- ----- RESID 232 (Y): -1.748 -0.023 -0.776 -0.075 0.350 -0.010 RESID 233 (L): -0.760 -0.106 -1.175 1.173 -2.023 0.253 RESID 234 (T): 1.729 0.462 -0.839 -0.913 1.468 -0.405 RESID 235 (V): 2.186 -0.126 -1.040 0.672 3.254 -0.088 RESID 236 (P): ----- -0.323 -2.136 1.371 -0.512 ----- RESID 237 (E): -4.706 0.260 -1.501 -1.361 2.607 -0.321 RESID 238 (Y): -0.155 -0.070 1.075 2.143 -0.660 -0.185 RESID 239 (G): 0.647 ----- 0.100 0.333 ----- 0.089 RESID 240 (A): -2.191 -0.607 -2.219 1.379 0.862 -0.949 RESID 241 (P): ----- 1.732 1.811 -0.818 0.580 ----- RESID 242 (M): -5.429 -0.021 0.086 0.383 -2.805 0.388 RESID 243 (N): -0.073 0.026 -1.104 0.522 0.004 0.095 RESID 244 (A): 2.675 ----- 2.902 0.542 0.090 3.645 RESID 245 (A): 5.020 -0.165 1.131 0.410 -0.423 1.411 RESID 246 (K): 0.680 -0.320 2.309 1.206 -0.889 0.496 RESID 247 (W): -0.570 0.180 -1.547 -0.075 -0.192 0.052 RESID 248 (A): -1.420 0.685 3.430 -0.752 0.632 -0.682 RESID 249 (K): -2.985 -0.136 0.527 -0.665 -0.130 -0.864 RESID 250 (V): 6.258 -0.292 0.454 0.463 -0.697 -0.966 RESID 251 (E): 0.530 -0.911 0.658 2.537 -1.072 -0.683 RESID 252 (G): -5.512 ----- 0.566 0.151 ----- -0.157 RESID 253 (M): 1.410 0.126 0.841 -0.164 1.356 -0.045 RESID 254 (I): -0.186 -0.142 -0.828 0.853 0.655 0.175 RESID 255 (H): 0.649 -0.201 -1.064 0.428 1.965 -0.034 RESID 256 (G): -4.215 ----- -0.051 -0.081 ----- -0.535 RESID 257 (K): -3.357 -0.027 -0.896 -1.673 -0.288 -0.968 RESID 258 (L): 0.757 -0.093 -0.074 0.183 0.903 -0.227 RESID 259 (E): -1.422 0.019 -0.213 -0.586 -0.332 -0.501 RESID 260 (S): -1.543 -0.039 -0.055 0.575 1.181 -0.316 RESID 261 (S): ----- ----- 0.105 0.925 0.871 ----- RESID 262 (E): -0.272 0.238 -0.766 -0.858 1.787 -0.261 RESID 263 (V): -1.829 -0.098 -0.356 -0.097 0.997 0.175 RESID 264 (P): ----- -0.101 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.733 -1.199 0.451 ----- RESID 267 (L): -0.039 0.002 -0.099 1.401 0.733 -0.228 RESID 268 (K): -2.748 -0.171 0.083 1.936 0.043 -0.007 RESID 269 (A): -0.475 0.199 1.179 0.062 0.044 -0.089 RESID 270 (L): 0.722 0.041 0.013 0.255 1.005 -0.268 RESID 271 (V): 1.697 -0.141 -0.703 1.829 1.380 0.084 RESID 272 (A): -0.563 -0.155 -1.084 0.586 0.172 -0.230 RESID 273 (E): -1.747 -0.125 -0.350 1.150 0.558 -0.456 RESID 274 (L): -1.722 0.015 -0.348 0.835 1.750 0.087 RESID 275 (I): -2.056 0.013 0.761 0.188 1.238 0.268 RESID 276 (E): -0.763 0.075 -0.511 0.751 1.032 -0.227 RESID 277 (L): 1.594 0.170 0.173 0.492 1.506 0.201 RESID 278 (R): -3.046 -0.326 0.658 2.166 1.052 0.101 RESID 279 (A): -2.679 -0.157 1.598 0.619 -1.131 -0.163 RESID 280 (Q): 2.035 0.099 0.874 0.241 0.426 0.198 RESID 281 (M): 0.468 -0.511 -0.657 3.033 1.315 0.187 RESID 282 (M): -5.800 -0.300 0.095 -0.388 0.651 -0.405 RESID 283 (A): -3.343 0.110 1.111 -0.992 -0.508 -0.572 RESID 284 (L): 2.478 -0.075 -1.391 0.750 0.555 -0.595 RESID 285 (L): -3.977 0.112 1.224 0.242 1.178 -0.944 RESID 286 (Y): -3.867 0.435 0.648 -1.459 2.875 -0.105 RESID 287 (G): -1.979 ----- ----- 1.621 ----- 0.017 RESID 289 (I): ----- -0.462 ----- 1.858 0.698 ----- RESID 290 (G): ----- ----- ----- 0.482 ----- ----- DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 203 Average Difference: 0.505 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 222 Average Difference: 0.015 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 212 Average Difference: -0.088 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 217 Average Difference: -0.331 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 199 Average Difference: -0.539 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 203 Average Difference: 0.099 +/- 0.558 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 125.377 1.223 RESID 70 (K): HA 4.360 4.360 4.770 -0.410 RESID 70 (K): C 176.000 176.000 175.322 0.678 RESID 70 (K): CA 56.450 56.450 56.019 0.431 RESID 70 (K): CB 33.850 33.850 33.781 0.069 RESID 70 (K): H 8.530 8.530 8.555 -0.025 RESID 71 (T): N 111.030 111.030 113.951 -2.921 RESID 71 (T): HA 4.400 4.400 4.626 -0.226 RESID 71 (T): C 175.650 175.650 175.623 0.027 RESID 71 (T): CA 60.610 60.610 59.731 0.879 RESID 71 (T): CB 71.520 71.520 70.540 0.980 RESID 71 (T): H 7.390 7.390 8.292 -0.902 RESID 72 (L): N 121.560 121.560 121.677 -0.117 RESID 72 (L): C 177.870 177.870 178.643 -0.773 RESID 72 (L): CA 58.480 58.480 58.809 -0.329 RESID 72 (L): CB 42.180 42.180 41.278 0.902 RESID 72 (L): H 8.980 8.980 8.609 0.371 RESID 73 (D): N 115.530 115.530 117.404 -1.874 RESID 73 (D): HA 4.330 4.330 4.414 -0.084 RESID 73 (D): C 179.290 179.290 178.389 0.901 RESID 73 (D): CA 57.840 57.840 57.324 0.516 RESID 73 (D): CB 40.830 40.830 40.742 0.088 RESID 73 (D): H 8.270 8.270 8.055 0.215 RESID 74 (V): N 122.330 122.330 120.304 2.026 RESID 74 (V): HA 3.740 3.740 3.756 -0.016 RESID 74 (V): C 178.970 178.970 177.978 0.992 RESID 74 (V): CA 66.360 66.360 65.883 0.477 RESID 74 (V): CB 31.950 31.950 31.491 0.459 RESID 74 (V): H 7.400 7.400 7.366 0.034 RESID 75 (L): N 121.360 121.360 121.624 -0.264 RESID 75 (L): HA 4.030 4.030 4.166 -0.136 RESID 75 (L): C 179.240 179.240 179.697 -0.457 RESID 75 (L): CA 58.230 58.230 58.301 -0.071 RESID 75 (L): CB 42.890 42.890 41.302 1.588 RESID 75 (L): H 8.300 8.300 8.628 -0.328 RESID 76 (R): N 117.230 117.230 117.676 -0.446 RESID 76 (R): HA 3.920 3.920 4.029 -0.109 RESID 76 (R): C 178.290 178.290 178.916 -0.626 RESID 76 (R): CA 60.770 60.770 59.342 1.428 RESID 76 (R): CB 30.210 30.210 29.941 0.269 RESID 76 (R): H 8.520 8.520 8.634 -0.114 RESID 77 (G): N 104.570 104.570 108.689 -4.119 RESID 77 (G): C 176.180 176.180 175.882 0.298 RESID 77 (G): CA 47.170 47.170 46.888 0.282 RESID 77 (G): H 7.620 7.620 8.242 -0.622 RESID 78 (E): N 120.270 120.270 123.250 -2.980 RESID 78 (E): HA 4.270 4.270 3.996 0.274 RESID 78 (E): C 179.030 179.030 179.174 -0.144 RESID 78 (E): CA 58.870 58.870 59.212 -0.343 RESID 78 (E): CB 31.400 31.400 29.490 1.910 RESID 78 (E): H 8.100 8.100 8.300 -0.200 RESID 79 (L): N 116.000 116.000 120.706 -4.706 RESID 79 (L): HA 4.510 4.510 4.002 0.508 RESID 79 (L): C 179.630 179.630 178.700 0.930 RESID 79 (L): CA 56.690 56.690 58.541 -1.851 RESID 79 (L): CB 44.800 44.800 41.291 3.509 RESID 79 (L): H 8.230 8.230 8.266 -0.036 RESID 80 (R): N 120.020 120.020 119.357 0.663 RESID 80 (R): HA 3.750 3.750 3.971 -0.221 RESID 80 (R): C 178.490 178.490 178.753 -0.263 RESID 80 (R): CA 62.000 62.000 59.334 2.666 RESID 80 (R): CB 31.240 31.240 29.686 1.554 RESID 80 (R): H 8.210 8.210 8.529 -0.319 RESID 81 (G): N 108.090 108.090 106.636 1.454 RESID 81 (G): C 173.540 173.540 175.944 -2.404 RESID 81 (G): CA 48.000 48.000 46.670 1.330 RESID 81 (G): H 8.890 8.890 8.644 0.246 RESID 82 (Q): C 179.540 179.540 177.984 1.556 RESID 82 (Q): CA 58.710 58.710 59.025 -0.315 RESID 82 (Q): CB 29.100 29.100 28.599 0.501 RESID 83 (R): N 118.220 118.220 120.232 -2.012 RESID 83 (R): HA 3.950 3.950 3.938 0.012 RESID 83 (R): C 177.710 177.710 178.396 -0.686 RESID 83 (R): CA 59.900 59.900 60.102 -0.202 RESID 83 (R): CB 29.650 29.650 30.133 -0.483 RESID 83 (R): H 7.320 7.320 8.547 -1.227 RESID 84 (E): N 118.810 118.810 119.568 -0.758 RESID 84 (E): HA 3.850 3.850 4.103 -0.253 RESID 84 (E): C 178.750 178.750 178.787 -0.037 RESID 84 (E): CA 61.010 61.010 59.510 1.500 RESID 84 (E): CB 29.410 29.410 29.585 -0.175 RESID 84 (E): H 8.450 8.450 8.234 0.216 RESID 85 (A): N 122.790 122.790 122.279 0.511 RESID 85 (A): HA 4.190 4.190 4.118 0.072 RESID 85 (A): C 180.360 180.360 179.839 0.521 RESID 85 (A): CA 55.460 55.460 55.119 0.341 RESID 85 (A): CB 18.080 18.080 18.229 -0.149 RESID 85 (A): H 8.420 8.420 8.213 0.207 RESID 86 (F): N 119.400 119.400 120.367 -0.967 RESID 86 (F): HA 4.290 4.290 4.541 -0.251 RESID 86 (F): C 177.560 177.560 177.939 -0.379 RESID 86 (F): CA 61.640 61.640 61.525 0.115 RESID 86 (F): CB 39.640 39.640 39.391 0.249 RESID 86 (F): H 7.490 7.490 8.623 -1.133 RESID 87 (L): N 117.470 117.470 119.732 -2.262 RESID 87 (L): HA 4.070 4.070 4.065 0.005 RESID 87 (L): C 178.880 178.880 178.643 0.237 RESID 87 (L): CA 57.960 57.960 57.941 0.019 RESID 87 (L): CB 42.100 42.100 41.622 0.478 RESID 87 (L): H 8.010 8.010 8.753 -0.743 RESID 88 (S): N 113.770 113.770 114.635 -0.865 RESID 88 (S): HA 4.070 4.070 4.095 -0.025 RESID 88 (S): C 175.680 175.680 176.668 -0.988 RESID 88 (S): CA 63.070 63.070 62.127 0.943 RESID 88 (S): H 8.100 8.100 8.421 -0.321 RESID 89 (E): N 120.570 120.570 121.587 -1.017 RESID 89 (E): HA 3.970 3.970 3.958 0.012 RESID 89 (E): C 178.940 178.940 179.199 -0.259 RESID 89 (E): CA 59.260 59.260 59.426 -0.166 RESID 89 (E): CB 29.330 29.330 29.382 -0.052 RESID 89 (E): H 7.400 7.400 7.895 -0.495 RESID 90 (I): N 119.350 119.350 119.335 0.015 RESID 90 (I): HA 3.690 3.690 3.835 -0.145 RESID 90 (I): C 177.230 177.230 178.545 -1.315 RESID 90 (I): CA 63.470 63.470 62.952 0.518 RESID 90 (I): CB 36.390 36.390 36.375 0.015 RESID 90 (I): H 7.250 7.250 7.989 -0.739 RESID 91 (I): N 116.350 116.350 119.903 -3.553 RESID 91 (I): HA 3.400 3.400 3.821 -0.421 RESID 91 (I): C 176.690 176.690 176.880 -0.190 RESID 91 (I): CA 65.730 65.730 62.959 2.771 RESID 91 (I): CB 38.770 38.770 37.775 0.995 RESID 91 (I): H 7.860 7.860 8.313 -0.453 RESID 92 (K): N 116.000 116.000 118.381 -2.381 RESID 92 (K): HA 4.140 4.140 4.264 -0.124 RESID 92 (K): C 176.270 176.270 176.880 -0.610 RESID 92 (K): CA 57.480 57.480 57.651 -0.171 RESID 92 (K): CB 33.300 33.300 33.042 0.258 RESID 92 (K): H 7.170 7.170 7.817 -0.647 RESID 93 (S): N 114.650 114.650 115.955 -1.305 RESID 93 (S): HA 4.550 4.550 4.450 0.100 RESID 93 (S): C 173.370 173.370 173.544 -0.174 RESID 93 (S): CA 57.240 57.240 59.341 -2.101 RESID 93 (S): CB 65.650 65.650 64.103 1.547 RESID 93 (S): H 7.730 7.730 7.834 -0.104 RESID 94 (D): N 121.230 121.230 122.414 -1.184 RESID 94 (D): HA 4.930 4.930 4.786 0.144 RESID 94 (D): C 176.560 176.560 176.093 0.467 RESID 94 (D): CA 54.510 54.510 53.879 0.631 RESID 94 (D): CB 42.650 42.650 42.353 0.297 RESID 94 (D): H 8.280 8.280 8.440 -0.160 RESID 95 (G): N 109.310 109.310 108.804 0.506 RESID 95 (G): C 171.080 171.080 171.642 -0.562 RESID 95 (G): CA 42.770 42.770 43.274 -0.504 RESID 95 (G): H 8.160 8.160 7.676 0.484 RESID 97 (F): HA 5.140 5.140 4.533 0.607 RESID 97 (F): C 175.230 175.230 175.017 0.213 RESID 97 (F): CA 56.490 56.490 56.498 -0.008 RESID 97 (F): CB 41.620 41.620 41.027 0.593 RESID 98 (T): N 112.600 112.600 113.261 -0.661 RESID 98 (T): HA 4.570 4.570 4.167 0.403 RESID 98 (T): C 176.690 176.690 174.564 2.126 RESID 98 (T): CA 60.290 60.290 60.321 -0.030 RESID 98 (T): CB 71.600 71.600 69.879 1.721 RESID 98 (T): H 8.990 8.990 8.087 0.903 RESID 99 (I): N 119.240 119.240 121.128 -1.888 RESID 99 (I): HA 3.820 3.820 3.860 -0.040 RESID 99 (I): C 176.090 176.090 176.176 -0.086 RESID 99 (I): CA 60.140 60.140 63.037 -2.897 RESID 99 (I): CB 36.950 36.950 37.745 -0.795 RESID 99 (I): H 9.230 9.230 7.848 1.382 RESID 100 (L): N 119.660 119.660 118.920 0.740 RESID 100 (L): HA 4.030 4.030 3.960 0.070 RESID 100 (L): C 181.050 181.050 179.116 1.934 RESID 100 (L): CA 57.560 57.560 57.790 -0.230 RESID 100 (L): CB 40.120 40.120 41.338 -1.218 RESID 100 (L): H 7.310 7.310 7.966 -0.656 RESID 101 (Q): N 121.450 121.450 119.140 2.310 RESID 101 (Q): HA 4.250 4.250 4.165 0.085 RESID 101 (Q): CA 59.700 59.700 58.625 1.075 RESID 101 (Q): CB 31.790 31.790 28.279 3.510 RESID 101 (Q): H 7.790 7.790 7.656 0.134 RESID 102 (L): C 178.590 178.590 178.793 -0.203 RESID 102 (L): CA 58.630 58.630 58.124 0.506 RESID 102 (L): CB 41.310 41.310 41.780 -0.470 RESID 103 (V): N 118.520 118.520 114.537 3.983 RESID 103 (V): HA 3.420 3.420 3.677 -0.257 RESID 103 (V): C 177.930 177.930 177.936 -0.006 RESID 103 (V): CA 66.040 66.040 65.765 0.275 RESID 103 (V): CB 31.630 31.630 30.635 0.995 RESID 103 (V): H 8.670 8.670 8.658 0.012 RESID 104 (G): N 109.430 109.430 108.883 0.547 RESID 104 (G): C 174.600 174.600 175.401 -0.801 RESID 104 (G): CA 48.040 48.040 47.078 0.962 RESID 104 (G): H 7.880 7.880 8.261 -0.381 RESID 105 (Y): N 122.270 122.270 124.276 -2.006 RESID 105 (Y): HA 3.880 3.880 4.371 -0.491 RESID 105 (Y): C 176.310 176.310 177.046 -0.736 RESID 105 (Y): CA 64.100 64.100 60.259 3.841 RESID 105 (Y): CB 38.370 38.370 38.694 -0.324 RESID 105 (Y): H 8.170 8.170 8.211 -0.041 RESID 106 (L): N 120.100 120.100 121.279 -1.179 RESID 106 (L): HA 3.740 3.740 3.761 -0.021 RESID 106 (L): C 178.280 178.280 178.382 -0.102 RESID 106 (L): CA 58.630 58.630 58.376 0.255 RESID 106 (L): CB 42.730 42.730 41.595 1.135 RESID 106 (L): H 7.610 7.610 8.445 -0.835 RESID 107 (R): N 116.670 116.670 118.250 -1.580 RESID 107 (R): HA 3.680 3.680 4.221 -0.541 RESID 107 (R): C 179.480 179.480 178.915 0.565 RESID 107 (R): CA 59.580 59.580 59.163 0.417 RESID 107 (R): CB 31.240 31.240 29.832 1.408 RESID 107 (R): H 8.240 8.240 7.798 0.442 RESID 108 (V): N 121.970 121.970 119.824 2.146 RESID 108 (V): HA 3.400 3.400 3.664 -0.264 RESID 108 (V): C 178.440 178.440 178.577 -0.137 RESID 108 (V): CA 67.950 67.950 66.801 1.149 RESID 108 (V): CB 30.440 30.440 31.642 -1.202 RESID 108 (V): H 8.200 8.200 7.942 0.258 RESID 109 (V): N 108.940 108.940 116.845 -7.905 RESID 109 (V): HA 4.240 4.240 3.501 0.739 RESID 109 (V): C 175.070 175.070 177.459 -2.389 RESID 109 (V): CA 62.590 62.590 65.986 -3.396 RESID 109 (V): CB 29.650 29.650 30.831 -1.181 RESID 109 (V): H 7.760 7.760 8.001 -0.241 RESID 110 (D): N 124.670 124.670 122.335 2.335 RESID 110 (D): HA 4.620 4.620 4.267 0.353 RESID 110 (D): C 177.310 177.310 178.621 -1.311 RESID 110 (D): CA 59.980 59.980 58.533 1.447 RESID 110 (D): CB 44.950 44.950 40.732 4.218 RESID 110 (D): H 7.360 7.360 8.445 -1.085 RESID 111 (T): N 102.340 102.340 112.906 -10.566 RESID 111 (T): HA 5.100 5.100 3.967 1.133 RESID 111 (T): C 174.940 174.940 176.708 -1.768 RESID 111 (T): CA 60.650 60.650 66.131 -5.481 RESID 111 (T): CB 69.610 69.610 68.570 1.040 RESID 111 (T): H 6.380 6.380 8.084 -1.704 RESID 112 (D): N 119.750 119.750 123.211 -3.461 RESID 112 (D): HA 3.860 3.860 4.450 -0.590 RESID 112 (D): C 178.850 178.850 178.478 0.372 RESID 112 (D): CA 58.230 58.230 58.277 -0.047 RESID 112 (D): CB 39.400 39.400 40.557 -1.157 RESID 112 (D): H 9.050 9.050 8.398 0.652 RESID 113 (L): N 123.910 123.910 121.883 2.027 RESID 113 (L): HA 3.810 3.810 3.989 -0.179 RESID 113 (L): C 182.040 182.040 177.946 4.094 RESID 113 (L): CA 57.320 57.320 57.939 -0.619 RESID 113 (L): CB 40.750 40.750 41.801 -1.051 RESID 113 (L): H 9.710 9.710 7.994 1.716 RESID 114 (L): N 117.640 117.640 120.186 -2.546 RESID 114 (L): HA 4.110 4.110 4.102 0.008 RESID 114 (L): C 179.540 179.540 178.698 0.842 RESID 114 (L): CA 57.560 57.560 57.965 -0.405 RESID 114 (L): CB 41.470 41.470 41.987 -0.517 RESID 114 (L): H 8.270 8.270 8.186 0.084 RESID 115 (L): N 116.520 116.520 115.127 1.393 RESID 115 (L): HA 4.140 4.140 4.441 -0.301 RESID 115 (L): C 173.850 173.850 176.072 -2.222 RESID 115 (L): CA 55.420 55.420 54.398 1.022 RESID 115 (L): CB 44.720 44.720 41.244 3.476 RESID 115 (L): H 8.160 8.160 8.105 0.055 RESID 116 (K): N 114.710 114.710 116.400 -1.690 RESID 116 (K): HA 3.810 3.810 4.085 -0.275 RESID 116 (K): C 176.510 176.510 175.675 0.835 RESID 116 (K): CA 57.200 57.200 56.938 0.262 RESID 116 (K): CB 29.020 29.020 29.609 -0.589 RESID 116 (K): H 7.580 7.580 7.845 -0.265 RESID 117 (V): N 119.050 119.050 118.514 0.536 RESID 117 (V): HA 3.610 3.610 4.127 -0.517 RESID 117 (V): C 175.860 175.860 176.069 -0.209 RESID 117 (V): CA 63.510 63.510 60.920 2.590 RESID 117 (V): CB 32.350 32.350 32.800 -0.450 RESID 117 (V): H 7.980 7.980 8.175 -0.195 RESID 118 (D): N 126.900 126.900 122.137 4.763 RESID 118 (D): HA 4.250 4.250 4.398 -0.148 RESID 118 (D): C 177.700 177.700 176.748 0.952 RESID 118 (D): CA 56.050 56.050 55.242 0.808 RESID 118 (D): CB 42.580 42.580 41.047 1.533 RESID 118 (D): H 8.930 8.930 8.581 0.349 RESID 119 (S): N 124.790 124.790 121.550 3.240 RESID 119 (S): HA 4.070 4.070 4.283 -0.213 RESID 119 (S): C 177.220 177.220 176.104 1.116 RESID 119 (S): CA 61.640 61.640 61.250 0.390 RESID 119 (S): CB 63.510 63.510 63.332 0.178 RESID 119 (S): H 8.560 8.560 8.850 -0.290 RESID 120 (T): N 119.880 119.880 118.848 1.032 RESID 120 (T): HA 4.190 4.190 4.194 -0.004 RESID 120 (T): C 177.120 177.120 175.690 1.430 RESID 120 (T): CA 66.280 66.280 66.390 -0.110 RESID 120 (T): CB 68.420 68.420 68.466 -0.047 RESID 120 (T): H 8.310 8.310 8.649 -0.339 RESID 121 (K): N 122.270 122.270 122.847 -0.577 RESID 121 (K): HA 4.120 4.120 4.164 -0.044 RESID 121 (K): C 178.970 178.970 178.549 0.421 RESID 121 (K): CA 59.580 59.580 59.745 -0.164 RESID 121 (K): CB 34.250 34.250 32.555 1.695 RESID 121 (K): H 7.700 7.700 8.379 -0.679 RESID 122 (V): N 120.070 120.070 115.805 4.265 RESID 122 (V): HA 3.430 3.430 4.065 -0.635 RESID 122 (V): C 179.860 179.860 177.974 1.886 RESID 122 (V): CA 68.580 68.580 65.266 3.314 RESID 122 (V): CB 32.820 32.820 30.783 2.037 RESID 122 (V): H 7.890 7.890 8.124 -0.234 RESID 123 (D): N 122.270 122.270 121.903 0.367 RESID 123 (D): HA 4.470 4.470 4.315 0.155 RESID 123 (D): C 178.630 178.630 178.221 0.409 RESID 123 (D): CA 57.800 57.800 58.177 -0.377 RESID 123 (D): CB 42.020 42.020 41.027 0.993 RESID 123 (D): H 8.270 8.270 8.026 0.244 RESID 124 (E): N 119.600 119.600 119.160 0.440 RESID 124 (E): HA 3.970 3.970 4.040 -0.070 RESID 124 (E): C 179.920 179.920 179.076 0.844 RESID 124 (E): CA 60.060 60.060 59.156 0.904 RESID 124 (E): CB 29.970 29.970 29.434 0.535 RESID 124 (E): H 8.610 8.610 8.294 0.316 RESID 125 (A): N 120.070 120.070 121.476 -1.406 RESID 125 (A): HA 3.830 3.830 4.130 -0.300 RESID 125 (A): C 178.760 178.760 179.619 -0.859 RESID 125 (A): CA 55.380 55.380 54.909 0.471 RESID 125 (A): CB 20.140 20.140 18.451 1.689 RESID 125 (A): H 8.420 8.420 8.533 -0.113 RESID 126 (G): N 106.740 106.740 106.264 0.476 RESID 126 (G): C 175.740 175.740 175.936 -0.196 RESID 126 (G): CA 47.290 47.290 46.694 0.596 RESID 126 (G): H 8.200 8.200 8.533 -0.333 RESID 127 (K): N 120.920 120.920 122.112 -1.192 RESID 127 (K): HA 3.930 3.930 3.991 -0.061 RESID 127 (K): C 180.320 180.320 178.773 1.547 RESID 127 (K): CA 60.210 60.210 59.430 0.780 RESID 127 (K): CB 32.980 32.980 32.373 0.606 RESID 127 (K): H 8.000 8.000 8.269 -0.269 RESID 128 (K): N 118.400 118.400 118.914 -0.514 RESID 128 (K): HA 4.170 4.170 4.219 -0.049 RESID 128 (K): C 180.030 180.030 179.063 0.967 RESID 128 (K): CA 58.750 58.750 58.372 0.378 RESID 128 (K): CB 32.270 32.270 32.127 0.143 RESID 128 (K): H 7.170 7.170 7.793 -0.623 RESID 129 (V): N 121.050 121.050 120.983 0.067 RESID 129 (V): HA 3.280 3.280 3.522 -0.242 RESID 129 (V): C 177.120 177.120 177.684 -0.564 RESID 129 (V): CA 67.350 67.350 67.254 0.096 RESID 129 (V): CB 31.630 31.630 31.373 0.257 RESID 129 (V): H 7.980 7.980 8.079 -0.099 RESID 130 (K): N 120.040 120.040 119.913 0.127 RESID 130 (K): HA 3.700 3.700 3.929 -0.229 RESID 130 (K): C 178.550 178.550 178.670 -0.120 RESID 130 (K): CA 60.330 60.330 60.008 0.322 RESID 130 (K): CB 33.770 33.770 32.310 1.460 RESID 130 (K): H 8.910 8.910 8.664 0.246 RESID 131 (A): N 119.570 119.570 122.063 -2.493 RESID 131 (A): HA 4.220 4.220 4.075 0.145 RESID 131 (A): C 180.520 180.520 179.629 0.891 RESID 131 (A): CA 55.220 55.220 55.072 0.148 RESID 131 (A): CB 18.470 18.470 17.880 0.590 RESID 131 (A): H 7.920 7.920 7.949 -0.029 RESID 132 (Y): N 120.510 120.510 120.467 0.043 RESID 132 (Y): HA 4.460 4.460 4.156 0.304 RESID 132 (Y): C 176.510 176.510 177.802 -1.292 RESID 132 (Y): CA 61.640 61.640 61.683 -0.043 RESID 132 (Y): CB 38.690 38.690 38.671 0.019 RESID 132 (Y): H 7.930 7.930 8.150 -0.220 RESID 133 (L): N 117.290 117.290 119.853 -2.563 RESID 133 (L): HA 3.840 3.840 3.655 0.185 RESID 133 (L): C 178.610 178.610 178.674 -0.064 RESID 133 (L): CA 57.720 57.720 58.149 -0.429 RESID 133 (L): CB 40.430 40.430 41.866 -1.436 RESID 133 (L): H 8.240 8.240 8.697 -0.457 RESID 134 (E): N 119.140 119.140 118.194 0.946 RESID 134 (E): HA 3.860 3.860 4.158 -0.298 RESID 134 (E): C 180.200 180.200 178.762 1.438 RESID 134 (E): CA 59.940 59.940 58.462 1.478 RESID 134 (E): CB 29.810 29.810 29.530 0.280 RESID 134 (E): H 8.370 8.370 8.586 -0.216 RESID 135 (K): N 121.390 121.390 120.776 0.614 RESID 135 (K): HA 4.000 4.000 4.083 -0.083 RESID 135 (K): C 179.080 179.080 178.424 0.656 RESID 135 (K): CA 59.620 59.620 59.026 0.594 RESID 135 (K): CB 32.270 32.270 32.455 -0.185 RESID 135 (K): H 7.820 7.820 7.670 0.150 RESID 136 (I): N 110.310 110.310 112.157 -1.847 RESID 136 (I): HA 4.300 4.300 4.034 0.266 RESID 136 (I): C 175.520 175.520 176.876 -1.356 RESID 136 (I): CA 62.430 62.430 62.176 0.254 RESID 136 (I): CB 37.980 37.980 38.779 -0.799 RESID 136 (I): H 7.380 7.380 7.658 -0.278 RESID 137 (G): N 106.680 106.680 108.021 -1.341 RESID 137 (G): C 174.160 174.160 173.682 0.478 RESID 137 (G): CA 45.470 45.470 44.489 0.981 RESID 137 (G): H 7.470 7.470 7.765 -0.295 RESID 138 (I): N 124.310 124.310 122.186 2.124 RESID 138 (I): HA 4.200 4.200 4.402 -0.202 RESID 138 (I): C 174.190 174.190 175.087 -0.897 RESID 138 (I): CA 59.380 59.380 58.961 0.419 RESID 138 (I): CB 37.340 37.340 37.832 -0.492 RESID 138 (I): H 8.530 8.530 8.248 0.282 RESID 139 (R): N 125.490 125.490 127.806 -2.316 RESID 139 (R): HA 4.620 4.620 4.492 0.128 RESID 139 (R): C 175.750 175.750 175.280 0.470 RESID 139 (R): CA 54.660 54.660 55.238 -0.578 RESID 139 (R): CB 33.140 33.140 31.428 1.712 RESID 139 (R): H 8.240 8.240 8.599 -0.359 RESID 140 (G): N 104.750 104.750 110.275 -5.525 RESID 140 (G): C 172.920 172.920 173.069 -0.149 RESID 140 (G): CA 45.430 45.430 44.879 0.551 RESID 140 (G): H 7.900 7.900 8.411 -0.511 RESID 141 (D): HA 4.510 4.510 4.683 -0.173 RESID 141 (D): C 175.060 175.060 175.933 -0.873 RESID 141 (D): CA 56.170 56.170 55.194 0.976 RESID 141 (D): CB 40.830 40.830 41.525 -0.695 RESID 142 (S): N 110.240 110.240 114.550 -4.310 RESID 142 (S): HA 4.740 4.740 4.774 -0.034 RESID 142 (S): C 175.110 175.110 175.533 -0.423 RESID 142 (S): CA 55.700 55.700 56.828 -1.128 RESID 142 (S): CB 67.390 67.390 65.071 2.319 RESID 142 (S): H 7.560 7.560 7.951 -0.391 RESID 143 (V): N 122.950 122.950 121.844 1.106 RESID 143 (V): HA 3.730 3.730 3.778 -0.048 RESID 143 (V): C 176.230 176.230 176.826 -0.596 RESID 143 (V): CA 66.640 66.640 65.856 0.784 RESID 143 (V): CB 31.240 31.240 31.825 -0.585 RESID 143 (V): H 9.470 9.470 8.788 0.682 RESID 144 (E): N 121.390 121.390 121.319 0.071 RESID 144 (E): HA 3.640 3.640 4.106 -0.466 RESID 144 (E): C 176.880 176.880 177.761 -0.881 RESID 144 (E): CA 63.310 63.310 58.982 4.328 RESID 144 (E): CB 28.070 28.070 28.393 -0.324 RESID 144 (E): H 9.640 9.640 8.368 1.272 RESID 145 (A): N 118.770 118.770 122.013 -3.243 RESID 145 (A): HA 4.260 4.260 4.238 0.022 RESID 145 (A): C 180.350 180.350 179.630 0.720 RESID 145 (A): CA 54.780 54.780 54.233 0.548 RESID 145 (A): CB 19.190 19.190 17.985 1.205 RESID 145 (A): H 7.860 7.860 8.149 -0.289 RESID 146 (A): N 120.920 120.920 122.964 -2.044 RESID 146 (A): HA 4.140 4.140 4.038 0.102 RESID 146 (A): C 179.150 179.150 179.242 -0.092 RESID 146 (A): CA 55.260 55.260 55.188 0.072 RESID 146 (A): CB 18.790 18.790 18.799 -0.009 RESID 146 (A): H 8.110 8.110 8.347 -0.237 RESID 147 (L): N 118.810 118.810 115.903 2.907 RESID 147 (L): HA 3.880 3.880 4.140 -0.260 RESID 147 (L): C 179.080 179.080 178.726 0.354 RESID 147 (L): CA 58.390 58.390 57.739 0.651 RESID 147 (L): CB 42.260 42.260 40.978 1.282 RESID 147 (L): H 8.360 8.360 8.077 0.283 RESID 148 (D): N 121.620 121.620 120.200 1.420 RESID 148 (D): HA 4.520 4.520 4.320 0.200 RESID 148 (D): C 178.800 178.800 178.180 0.620 RESID 148 (D): CA 58.390 58.390 57.942 0.448 RESID 148 (D): CB 40.750 40.750 40.718 0.032 RESID 148 (D): H 8.770 8.770 8.423 0.347 RESID 149 (N): N 118.630 118.630 119.204 -0.574 RESID 149 (N): HA 4.570 4.570 4.505 0.065 RESID 149 (N): C 177.970 177.970 177.917 0.053 RESID 149 (N): CA 56.010 56.010 56.144 -0.134 RESID 149 (N): CB 38.610 38.610 38.442 0.168 RESID 149 (N): H 7.960 7.960 7.944 0.016 RESID 150 (L): N 120.030 120.030 120.279 -0.249 RESID 150 (L): HA 4.060 4.060 3.928 0.132 RESID 150 (L): C 177.790 177.790 178.988 -1.198 RESID 150 (L): CA 58.870 58.870 57.765 1.105 RESID 150 (L): CB 41.860 41.860 41.718 0.142 RESID 150 (L): H 8.230 8.230 8.176 0.054 RESID 151 (M): N 115.820 115.820 119.524 -3.704 RESID 151 (M): HA 4.390 4.390 3.967 0.423 RESID 151 (M): C 179.760 179.760 178.216 1.544 RESID 151 (M): CA 57.400 57.400 58.118 -0.718 RESID 151 (M): CB 31.080 31.080 32.153 -1.073 RESID 151 (M): H 8.800 8.800 8.036 0.764 RESID 152 (I): N 120.330 120.330 120.270 0.060 RESID 152 (I): HA 3.840 3.840 3.625 0.215 RESID 152 (I): C 178.660 178.660 177.939 0.721 RESID 152 (I): CA 65.800 65.800 65.749 0.051 RESID 152 (I): CB 38.450 38.450 37.324 1.126 RESID 152 (I): H 8.540 8.540 8.635 -0.095 RESID 153 (K): N 118.930 118.930 119.969 -1.039 RESID 153 (K): HA 4.200 4.200 4.280 -0.080 RESID 153 (K): C 179.650 179.650 179.526 0.124 RESID 153 (K): CA 59.980 59.980 58.783 1.197 RESID 153 (K): CB 33.540 33.540 31.726 1.814 RESID 153 (K): H 7.510 7.510 8.182 -0.672 RESID 154 (V): N 119.810 119.810 119.799 0.011 RESID 154 (V): HA 3.630 3.630 3.675 -0.045 RESID 154 (V): C 178.350 178.350 178.220 0.130 RESID 154 (V): CA 67.230 67.230 66.284 0.946 RESID 154 (V): CB 32.740 32.740 31.116 1.624 RESID 154 (V): H 8.740 8.740 8.074 0.666 RESID 155 (Y): N 118.370 118.370 118.612 -0.242 RESID 155 (Y): HA 4.270 4.270 4.250 0.020 RESID 155 (Y): C 178.580 178.580 178.825 -0.245 RESID 155 (Y): CA 62.910 62.910 60.594 2.316 RESID 155 (Y): CB 37.980 37.980 36.898 1.083 RESID 155 (Y): H 8.520 8.520 8.139 0.381 RESID 156 (E): N 119.900 119.900 120.269 -0.369 RESID 156 (E): HA 4.180 4.180 4.025 0.155 RESID 156 (E): C 179.270 179.270 179.180 0.090 RESID 156 (E): CA 59.380 59.380 59.810 -0.430 RESID 156 (E): CB 30.210 30.210 29.454 0.756 RESID 156 (E): H 8.250 8.250 8.833 -0.583 RESID 157 (I): N 119.510 119.510 118.139 1.371 RESID 157 (I): HA 4.080 4.080 3.961 0.119 RESID 157 (I): C 177.890 177.890 178.068 -0.178 RESID 157 (I): CA 63.310 63.310 63.191 0.119 RESID 157 (I): CB 38.210 38.210 37.381 0.829 RESID 157 (I): H 7.630 7.630 7.827 -0.197 RESID 158 (T): N 114.240 114.240 114.047 0.193 RESID 158 (T): HA 4.130 4.130 4.128 0.002 RESID 158 (T): C 175.530 175.530 175.616 -0.086 RESID 158 (T): CA 64.460 64.460 65.603 -1.143 RESID 158 (T): CB 69.610 69.610 69.047 0.563 RESID 158 (T): H 7.770 7.770 8.198 -0.428 RESID 159 (K): N 120.280 120.280 120.382 -0.102 RESID 159 (K): HA 4.310 4.310 4.403 -0.093 RESID 159 (K): C 177.420 177.420 177.208 0.212 RESID 159 (K): CA 57.400 57.400 56.370 1.030 RESID 159 (K): CB 33.220 33.220 34.157 -0.937 RESID 159 (K): H 7.890 7.890 8.077 -0.187 RESID 160 (G): N 107.910 107.910 111.082 -3.172 RESID 160 (G): C 174.430 174.430 174.142 0.288 RESID 160 (G): CA 45.980 45.980 45.110 0.870 RESID 160 (G): H 7.930 7.930 7.889 0.041 RESID 161 (T): N 113.570 113.570 116.566 -2.996 RESID 161 (T): HA 4.390 4.390 4.497 -0.107 RESID 161 (T): C 174.790 174.790 173.153 1.637 RESID 161 (T): CA 61.960 61.960 61.473 0.487 RESID 161 (T): CB 70.010 70.010 72.381 -2.371 RESID 161 (T): H 7.970 7.970 8.124 -0.154 RESID 162 (V): N 121.980 121.980 122.699 -0.719 RESID 162 (V): HA 4.120 4.120 4.649 -0.529 RESID 162 (V): C 176.300 176.300 176.453 -0.153 RESID 162 (V): CA 62.830 62.830 60.635 2.195 RESID 162 (V): CB 33.060 33.060 34.148 -1.088 RESID 162 (V): H 8.130 8.130 8.412 -0.282 RESID 163 (E): N 124.140 124.140 126.352 -2.212 RESID 163 (E): HA 4.310 4.310 4.267 0.043 RESID 163 (E): C 176.870 176.870 176.958 -0.088 RESID 163 (E): CA 57.080 57.080 56.544 0.536 RESID 163 (E): CB 30.440 30.440 29.796 0.644 RESID 163 (E): H 8.490 8.490 9.664 -1.174 RESID 164 (S): N 116.800 116.800 114.532 2.268 RESID 164 (S): HA 4.430 4.430 4.175 0.255 RESID 164 (S): C 174.940 174.940 173.364 1.576 RESID 164 (S): CA 59.070 59.070 57.838 1.232 RESID 164 (S): CB 64.220 64.220 62.801 1.419 RESID 164 (S): H 8.300 8.300 8.248 0.052 RESID 165 (S): C 174.660 174.660 173.721 0.939 RESID 165 (S): CA 58.870 58.870 59.118 -0.248 RESID 165 (S): CB 64.060 64.060 63.255 0.805 RESID 166 (A): N 125.490 125.490 128.390 -2.900 RESID 166 (A): HA 4.350 4.350 4.499 -0.149 RESID 166 (A): C 177.780 177.780 177.912 -0.132 RESID 166 (A): CA 53.000 53.000 52.058 0.942 RESID 166 (A): CB 19.340 19.340 20.554 -1.214 RESID 166 (A): H 8.180 8.180 8.346 -0.166 RESID 167 (Q): N 118.690 118.690 121.361 -2.671 RESID 167 (Q): HA 4.340 4.340 3.954 0.386 RESID 167 (Q): C 176.680 176.680 177.031 -0.351 RESID 167 (Q): CA 56.250 56.250 58.143 -1.893 RESID 167 (Q): CB 29.650 29.650 27.094 2.556 RESID 167 (Q): H 8.170 8.170 9.095 -0.925 RESID 168 (G): N 109.670 109.670 108.919 0.751 RESID 168 (G): C 174.460 174.460 173.727 0.733 RESID 168 (G): CA 45.670 45.670 44.463 1.207 RESID 168 (G): H 8.250 8.250 8.077 0.173 RESID 169 (T): N 112.660 112.660 115.478 -2.818 RESID 169 (T): HA 4.360 4.360 4.321 0.039 RESID 169 (T): C 174.720 174.720 174.248 0.472 RESID 169 (T): CA 62.080 62.080 61.999 0.081 RESID 169 (T): CB 69.930 69.930 69.696 0.234 RESID 169 (T): H 8.070 8.070 7.584 0.486 RESID 170 (D): N 123.090 123.090 125.357 -2.267 RESID 170 (D): HA 4.700 4.700 4.760 -0.060 RESID 170 (D): C 176.130 176.130 175.167 0.963 RESID 170 (D): CA 54.780 54.780 52.846 1.934 RESID 170 (D): CB 42.260 42.260 42.201 0.059 RESID 170 (D): H 8.170 8.170 8.294 -0.124 RESID 171 (S): N 117.110 117.110 112.612 4.498 RESID 171 (S): HA 4.430 4.430 4.509 -0.079 RESID 171 (S): C 174.770 174.770 174.464 0.306 RESID 171 (S): CA 57.960 57.960 56.868 1.092 RESID 171 (S): CB 64.940 64.940 65.061 -0.121 RESID 171 (S): H 8.450 8.450 8.061 0.389 RESID 172 (E): N 122.970 122.970 121.828 1.142 RESID 172 (E): HA 4.030 4.030 3.937 0.093 RESID 172 (E): C 178.860 178.860 178.081 0.779 RESID 172 (E): CA 59.700 59.700 60.529 -0.829 RESID 172 (E): CB 29.650 29.650 29.712 -0.062 RESID 172 (E): H 8.830 8.830 9.002 -0.172 RESID 173 (E): N 119.750 119.750 118.789 0.961 RESID 173 (E): HA 3.980 3.980 4.056 -0.076 RESID 173 (E): C 178.920 178.920 178.960 -0.040 RESID 173 (E): CA 60.060 60.060 58.945 1.115 RESID 173 (E): CB 29.730 29.730 29.180 0.550 RESID 173 (E): H 8.580 8.580 8.723 -0.143 RESID 174 (L): N 121.860 121.860 119.736 2.124 RESID 174 (L): HA 4.180 4.180 4.105 0.075 RESID 174 (L): C 178.210 178.210 178.900 -0.690 RESID 174 (L): CA 57.880 57.880 56.982 0.898 RESID 174 (L): CB 41.150 41.150 40.933 0.217 RESID 174 (L): H 7.920 7.920 7.647 0.273 RESID 175 (K): N 118.740 118.740 120.215 -1.475 RESID 175 (K): HA 3.780 3.780 3.967 -0.187 RESID 175 (K): C 178.700 178.700 179.048 -0.348 RESID 175 (K): CA 61.170 61.170 60.360 0.810 RESID 175 (K): CB 32.430 32.430 32.217 0.213 RESID 175 (K): H 8.340 8.340 8.690 -0.350 RESID 176 (T): N 113.820 113.820 117.368 -3.548 RESID 176 (T): HA 3.840 3.840 3.977 -0.137 RESID 176 (T): C 176.620 176.620 176.643 -0.023 RESID 176 (T): CA 66.910 66.910 66.528 0.382 RESID 176 (T): CB 69.610 69.610 68.755 0.855 RESID 176 (T): H 7.950 7.950 8.347 -0.397 RESID 177 (L): N 124.380 124.380 122.968 1.412 RESID 177 (L): HA 3.830 3.830 4.125 -0.295 RESID 177 (L): C 177.790 177.790 177.868 -0.078 RESID 177 (L): CA 57.990 57.990 58.001 -0.010 RESID 177 (L): CB 42.580 42.580 41.233 1.347 RESID 177 (L): H 7.480 7.480 7.971 -0.491 RESID 178 (L): N 117.230 117.230 118.950 -1.720 RESID 178 (L): HA 3.840 3.840 3.826 0.014 RESID 178 (L): C 179.540 179.540 179.802 -0.262 RESID 178 (L): CA 58.390 58.390 57.840 0.550 RESID 178 (L): CB 42.340 42.340 41.532 0.808 RESID 178 (L): H 8.670 8.670 7.987 0.683 RESID 179 (L): N 119.230 119.230 121.064 -1.834 RESID 179 (L): HA 4.080 4.080 4.414 -0.334 RESID 179 (L): C 179.310 179.310 179.490 -0.180 RESID 179 (L): CA 58.390 58.390 57.042 1.348 RESID 179 (L): CB 42.020 42.020 40.724 1.296 RESID 179 (L): H 7.940 7.940 8.810 -0.870 RESID 180 (K): N 121.910 121.910 121.417 0.493 RESID 180 (K): HA 4.190 4.190 4.127 0.063 RESID 180 (K): C 178.740 178.740 179.100 -0.360 RESID 180 (K): CA 59.180 59.180 59.036 0.144 RESID 180 (K): CB 31.870 31.870 31.954 -0.084 RESID 180 (K): H 7.420 7.420 8.099 -0.679 RESID 181 (F): N 118.220 118.220 118.894 -0.674 RESID 181 (F): HA 4.750 4.750 4.240 0.510 RESID 181 (F): C 178.520 178.520 177.962 0.558 RESID 181 (F): CA 57.080 57.080 60.599 -3.519 RESID 181 (F): CB 37.980 37.980 38.364 -0.384 RESID 181 (F): H 9.000 9.000 8.651 0.349 RESID 182 (S): N 113.300 113.300 114.416 -1.116 RESID 182 (S): HA 3.930 3.930 4.142 -0.212 RESID 182 (S): C 177.080 177.080 177.088 -0.008 RESID 182 (S): CA 62.000 62.000 62.136 -0.136 RESID 182 (S): CB 63.510 63.510 62.831 0.679 RESID 182 (S): H 8.620 8.620 8.632 -0.012 RESID 183 (E): N 121.540 121.540 122.353 -0.813 RESID 183 (E): HA 4.070 4.070 4.114 -0.044 RESID 183 (E): C 179.860 179.860 178.490 1.370 RESID 183 (E): CA 59.780 59.780 59.166 0.613 RESID 183 (E): CB 29.890 29.890 29.411 0.479 RESID 183 (E): H 8.250 8.250 8.373 -0.123 RESID 184 (D): N 121.740 121.740 120.304 1.436 RESID 184 (D): HA 4.510 4.510 4.348 0.162 RESID 184 (D): C 179.570 179.570 178.486 1.084 RESID 184 (D): CA 57.560 57.560 57.629 -0.069 RESID 184 (D): CB 40.990 40.990 41.117 -0.127 RESID 184 (D): H 8.840 8.840 8.486 0.354 RESID 185 (L): N 121.420 121.420 121.245 0.175 RESID 185 (L): HA 4.130 4.130 4.091 0.039 RESID 185 (L): C 178.840 178.840 178.702 0.138 RESID 185 (L): CA 58.230 58.230 58.043 0.187 RESID 185 (L): CB 42.650 42.650 41.944 0.706 RESID 185 (L): H 8.350 8.350 8.089 0.261 RESID 186 (K): N 119.640 119.640 118.936 0.704 RESID 186 (K): HA 4.120 4.120 4.033 0.087 RESID 186 (K): C 178.820 178.820 178.639 0.181 RESID 186 (K): CA 59.740 59.740 59.274 0.466 RESID 186 (K): CB 32.510 32.510 31.872 0.638 RESID 186 (K): H 8.220 8.220 8.485 -0.265 RESID 187 (A): N 120.160 120.160 122.316 -2.156 RESID 187 (A): HA 4.160 4.160 3.981 0.179 RESID 187 (A): C 180.450 180.450 179.410 1.040 RESID 187 (A): CA 55.140 55.140 55.628 -0.488 RESID 187 (A): CB 18.470 18.470 18.436 0.034 RESID 187 (A): H 8.010 8.010 8.291 -0.281 RESID 188 (E): N 117.930 117.930 118.121 -0.191 RESID 188 (E): HA 4.180 4.180 3.887 0.293 RESID 188 (E): C 178.780 178.780 179.335 -0.555 RESID 188 (E): CA 58.830 58.830 59.281 -0.451 RESID 188 (E): CB 29.970 29.970 29.387 0.583 RESID 188 (E): H 7.640 7.640 8.055 -0.415 RESID 189 (Q): N 117.230 117.230 119.244 -2.014 RESID 189 (Q): HA 4.230 4.230 3.739 0.491 RESID 189 (Q): C 179.190 179.190 178.104 1.086 RESID 189 (Q): CA 59.740 59.740 59.270 0.470 RESID 189 (Q): CB 29.650 29.650 28.837 0.813 RESID 189 (Q): H 8.280 8.280 8.379 -0.099 RESID 190 (E): N 118.340 118.340 119.902 -1.562 RESID 190 (E): HA 4.120 4.120 3.960 0.160 RESID 190 (E): C 178.210 178.210 179.158 -0.948 RESID 190 (E): CA 58.750 58.750 59.001 -0.251 RESID 190 (E): CB 29.970 29.970 29.289 0.681 RESID 190 (E): H 8.250 8.250 8.023 0.227 RESID 191 (L): N 118.930 118.930 120.593 -1.663 RESID 191 (L): HA 4.090 4.090 3.941 0.149 RESID 191 (L): C 178.500 178.500 179.044 -0.544 RESID 191 (L): CA 57.000 57.000 58.365 -1.365 RESID 191 (L): CB 42.500 42.500 41.349 1.151 RESID 191 (L): H 7.530 7.530 8.233 -0.703 RESID 192 (H): N 115.650 115.650 118.781 -3.131 RESID 192 (H): HA 4.720 4.720 4.229 0.491 RESID 192 (H): C 176.090 176.090 177.430 -1.340 RESID 192 (H): CA 56.690 56.690 59.229 -2.539 RESID 192 (H): CB 30.760 30.760 29.983 0.777 RESID 192 (H): H 7.450 7.450 8.210 -0.760 RESID 193 (S): N 115.480 115.480 115.351 0.129 RESID 193 (S): HA 4.310 4.310 4.013 0.297 RESID 193 (S): CA 60.180 60.180 61.667 -1.487 RESID 193 (S): CB 64.060 64.060 62.480 1.580 RESID 193 (S): H 8.020 8.020 8.163 -0.143 RESID 194 (E): C 177.410 177.410 179.124 -1.714 RESID 194 (E): CA 57.840 57.840 59.121 -1.281 RESID 194 (E): CB 29.890 29.890 29.600 0.290 RESID 195 (A): N 122.910 122.910 122.918 -0.008 RESID 195 (A): HA 4.190 4.190 4.060 0.130 RESID 195 (A): C 178.610 178.610 179.218 -0.608 RESID 195 (A): CA 53.790 53.790 54.820 -1.030 RESID 195 (A): CB 19.260 19.260 18.657 0.603 RESID 195 (A): H 8.020 8.020 7.854 0.166 RESID 196 (K): N 117.770 117.770 117.820 -0.050 RESID 196 (K): HA 4.260 4.260 4.186 0.074 RESID 196 (K): C 177.400 177.400 176.471 0.929 RESID 196 (K): CA 57.000 57.000 54.141 2.859 RESID 196 (K): CB 32.740 32.740 32.597 0.143 RESID 196 (K): H 7.990 7.990 7.838 0.152 RESID 197 (G): N 109.010 109.010 107.923 1.087 RESID 197 (G): C 175.770 175.770 175.396 0.374 RESID 197 (G): CA 46.100 46.100 44.954 1.146 RESID 197 (G): H 8.220 8.220 7.478 0.742 RESID 198 (G): N 109.150 109.150 109.050 0.100 RESID 198 (G): C 174.760 174.760 175.435 -0.675 RESID 198 (G): CA 46.930 46.930 46.777 0.153 RESID 198 (G): H 8.210 8.210 8.909 -0.699 RESID 199 (E): N 121.560 121.560 122.133 -0.573 RESID 199 (E): HA 4.020 4.020 3.932 0.088 RESID 199 (E): C 178.500 178.500 178.948 -0.448 RESID 199 (E): CA 59.900 59.900 59.333 0.567 RESID 199 (E): CB 29.570 29.570 29.319 0.251 RESID 199 (E): H 8.510 8.510 8.483 0.027 RESID 200 (A): N 122.390 122.390 122.711 -0.321 RESID 200 (A): HA 4.200 4.200 4.113 0.087 RESID 200 (A): C 180.360 180.360 179.592 0.768 RESID 200 (A): CA 54.780 54.780 54.792 -0.012 RESID 200 (A): CB 18.390 18.390 18.472 -0.082 RESID 200 (A): H 8.190 8.190 7.580 0.610 RESID 201 (L): N 120.800 120.800 119.817 0.983 RESID 201 (L): HA 4.210 4.210 4.017 0.193 RESID 201 (L): C 179.270 179.270 179.157 0.113 RESID 201 (L): CA 57.680 57.680 58.600 -0.920 RESID 201 (L): CB 42.180 42.180 41.523 0.657 RESID 201 (L): H 7.720 7.720 8.135 -0.415 RESID 202 (L): N 120.680 120.680 120.306 0.374 RESID 202 (L): HA 3.980 3.980 4.008 -0.028 RESID 202 (L): C 179.030 179.030 178.581 0.449 RESID 202 (L): CA 58.430 58.430 57.615 0.815 RESID 202 (L): CB 41.620 41.620 41.234 0.385 RESID 202 (L): H 8.470 8.470 8.654 -0.184 RESID 203 (S): N 113.290 113.290 115.419 -2.129 RESID 203 (S): HA 4.180 4.180 4.087 0.093 RESID 203 (S): C 177.300 177.300 176.742 0.558 RESID 203 (S): CA 62.080 62.080 62.631 -0.551 RESID 203 (S): CB 63.030 63.030 62.649 0.381 RESID 203 (S): H 8.210 8.210 8.248 -0.038 RESID 204 (S): N 117.500 117.500 118.744 -1.244 RESID 204 (S): HA 4.050 4.050 4.361 -0.311 RESID 204 (S): C 177.570 177.570 176.397 1.173 RESID 204 (S): CA 61.880 61.880 60.923 0.957 RESID 204 (S): CB 63.510 63.510 62.812 0.698 RESID 204 (S): H 7.730 7.730 8.049 -0.319 RESID 205 (M): N 122.500 122.500 122.261 0.239 RESID 205 (M): HA 4.140 4.140 3.983 0.157 RESID 205 (M): C 177.680 177.680 178.758 -1.078 RESID 205 (M): CA 60.140 60.140 59.666 0.474 RESID 205 (M): CB 33.460 33.460 32.336 1.124 RESID 205 (M): H 8.170 8.170 8.668 -0.498 RESID 206 (K): N 121.410 121.410 118.413 2.997 RESID 206 (K): HA 3.750 3.750 4.019 -0.269 RESID 206 (K): C 178.780 178.780 179.656 -0.876 RESID 206 (K): CA 60.330 60.330 59.490 0.840 RESID 206 (K): CB 32.270 32.270 32.032 0.238 RESID 206 (K): H 8.810 8.810 8.339 0.471 RESID 207 (T): N 116.580 116.580 117.034 -0.454 RESID 207 (T): HA 4.060 4.060 4.016 0.044 RESID 207 (T): C 176.730 176.730 177.226 -0.496 RESID 207 (T): CA 67.150 67.150 66.810 0.340 RESID 207 (T): CB 69.220 69.220 68.525 0.695 RESID 207 (T): H 7.930 7.930 8.074 -0.144 RESID 208 (Q): N 121.390 121.390 120.111 1.279 RESID 208 (Q): HA 4.060 4.060 4.042 0.018 RESID 208 (Q): C 178.550 178.550 178.102 0.448 RESID 208 (Q): CA 59.300 59.300 59.086 0.214 RESID 208 (Q): CB 28.860 28.860 28.182 0.678 RESID 208 (Q): H 7.600 7.600 8.782 -1.182 RESID 209 (H): N 122.360 122.360 119.493 2.867 RESID 209 (H): HA 3.830 3.830 4.206 -0.376 RESID 209 (H): C 176.390 176.390 177.422 -1.032 RESID 209 (H): CA 61.720 61.720 60.033 1.687 RESID 209 (H): CB 29.100 29.100 30.189 -1.089 RESID 209 (H): H 8.980 8.980 8.545 0.435 RESID 210 (D): N 120.740 120.740 120.111 0.629 RESID 210 (D): HA 4.350 4.350 4.370 -0.021 RESID 210 (D): C 179.490 179.490 178.279 1.211 RESID 210 (D): CA 57.920 57.920 57.566 0.354 RESID 210 (D): CB 40.590 40.590 40.971 -0.381 RESID 210 (D): H 8.770 8.770 8.405 0.365 RESID 211 (E): N 119.010 119.010 120.898 -1.888 RESID 211 (E): HA 3.970 3.970 4.016 -0.046 RESID 211 (E): C 179.070 179.070 179.001 0.069 RESID 211 (E): CA 59.300 59.300 59.296 0.004 RESID 211 (E): CB 29.490 29.490 29.426 0.064 RESID 211 (E): H 7.850 7.850 8.031 -0.181 RESID 212 (L): N 122.500 122.500 119.735 2.765 RESID 212 (L): HA 4.070 4.070 4.120 -0.050 RESID 212 (L): C 179.340 179.340 179.384 -0.044 RESID 212 (L): CA 58.390 58.390 58.152 0.238 RESID 212 (L): CB 42.180 42.180 41.076 1.104 RESID 212 (L): H 8.070 8.070 8.200 -0.130 RESID 213 (L): N 118.110 118.110 118.101 0.009 RESID 213 (L): HA 4.200 4.200 3.624 0.576 RESID 213 (L): C 179.610 179.610 179.165 0.445 RESID 213 (L): CA 58.750 58.750 57.752 0.998 RESID 213 (L): CB 41.230 41.230 41.105 0.125 RESID 213 (L): H 8.370 8.370 8.021 0.349 RESID 214 (K): N 117.290 117.290 120.294 -3.004 RESID 214 (K): HA 3.830 3.830 3.874 -0.044 RESID 214 (K): C 179.900 179.900 178.773 1.127 RESID 214 (K): CA 60.330 60.330 59.857 0.473 RESID 214 (K): CB 32.350 32.350 32.322 0.028 RESID 214 (K): H 7.560 7.560 8.499 -0.939 RESID 215 (K): N 120.330 120.330 118.542 1.788 RESID 215 (K): HA 4.020 4.020 4.044 -0.024 RESID 215 (K): C 180.550 180.550 179.451 1.099 RESID 215 (K): CA 60.100 60.100 59.367 0.733 RESID 215 (K): CB 32.740 32.740 32.341 0.399 RESID 215 (K): H 7.830 7.830 7.838 -0.008 RESID 216 (F): N 117.370 117.370 117.844 -0.474 RESID 216 (F): HA 4.080 4.080 4.216 -0.136 RESID 216 (F): C 178.200 178.200 177.356 0.844 RESID 216 (F): CA 62.120 62.120 61.032 1.089 RESID 216 (F): CB 39.720 39.720 38.357 1.363 RESID 216 (F): H 8.010 8.010 8.423 -0.413 RESID 217 (A): N 118.990 118.990 119.856 -0.866 RESID 217 (A): HA 4.110 4.110 4.363 -0.253 RESID 217 (A): C 177.330 177.330 178.001 -0.671 RESID 217 (A): CA 53.750 53.750 52.723 1.027 RESID 217 (A): CB 17.600 17.600 18.627 -1.027 RESID 217 (A): H 7.720 7.720 7.878 -0.158 RESID 218 (A): N 118.690 118.690 121.034 -2.344 RESID 218 (A): HA 4.360 4.360 4.382 -0.022 RESID 218 (A): C 177.930 177.930 177.867 0.063 RESID 218 (A): CA 52.090 52.090 53.186 -1.096 RESID 218 (A): CB 19.740 19.740 19.647 0.093 RESID 218 (A): H 7.280 7.280 7.710 -0.430 RESID 219 (L): N 119.980 119.980 121.033 -1.053 RESID 219 (L): HA 4.270 4.270 4.496 -0.226 RESID 219 (L): C 176.150 176.150 175.218 0.932 RESID 219 (L): CA 56.170 56.170 54.915 1.255 RESID 219 (L): CB 42.810 42.810 43.824 -1.014 RESID 219 (L): H 7.050 7.050 7.736 -0.686 RESID 220 (T): N 112.070 112.070 115.925 -3.855 RESID 220 (T): HA 4.700 4.700 4.872 -0.172 RESID 220 (T): C 173.400 173.400 173.069 0.331 RESID 220 (T): CA 58.190 58.190 58.207 -0.017 RESID 220 (T): CB 70.960 70.960 69.372 1.588 RESID 220 (T): H 8.040 8.040 8.095 -0.055 RESID 221 (P): HA 4.710 4.710 4.622 0.088 RESID 221 (P): C 176.720 176.720 176.256 0.464 RESID 221 (P): CA 62.910 62.910 62.220 0.690 RESID 221 (P): CB 34.250 34.250 32.808 1.442 RESID 222 (T): N 120.460 120.460 118.775 1.685 RESID 222 (T): HA 4.250 4.250 4.558 -0.308 RESID 222 (T): C 175.190 175.190 175.009 0.181 RESID 222 (T): CA 64.650 64.650 62.356 2.294 RESID 222 (T): CB 70.410 70.410 67.704 2.706 RESID 222 (T): H 8.530 8.530 8.481 0.049 RESID 223 (F): N 122.260 122.260 121.081 1.179 RESID 223 (F): HA 4.990 4.990 4.527 0.463 RESID 223 (F): C 172.560 172.560 175.135 -2.575 RESID 223 (F): CA 56.770 56.770 57.952 -1.182 RESID 223 (F): CB 40.590 40.590 38.762 1.828 RESID 223 (F): H 8.950 8.950 7.776 1.174 RESID 224 (L): N 123.440 123.440 119.718 3.722 RESID 224 (L): HA 4.670 4.670 4.197 0.473 RESID 224 (L): C 175.090 175.090 176.745 -1.655 RESID 224 (L): CA 54.030 54.030 54.178 -0.148 RESID 224 (L): CB 46.300 46.300 42.177 4.123 RESID 224 (L): H 7.210 7.210 7.176 0.034 RESID 225 (T): N 113.010 113.010 115.974 -2.964 RESID 225 (T): HA 4.790 4.790 4.503 0.287 RESID 225 (T): C 176.130 176.130 174.137 1.993 RESID 225 (T): CA 59.860 59.860 61.580 -1.720 RESID 225 (T): CB 72.860 72.860 69.769 3.091 RESID 225 (T): H 9.200 9.200 8.146 1.054 RESID 226 (S): N 115.350 115.350 117.898 -2.548 RESID 226 (S): C 177.410 177.410 176.034 1.376 RESID 226 (S): CA 57.400 57.400 57.391 0.009 RESID 226 (S): CB 66.200 66.200 64.330 1.870 RESID 226 (S): H 8.830 8.830 8.315 0.515 RESID 227 (E): N 121.200 121.200 125.484 -4.284 RESID 227 (E): HA 4.020 4.020 3.952 0.068 RESID 227 (E): C 177.680 177.680 177.129 0.551 RESID 227 (E): CA 59.500 59.500 58.611 0.889 RESID 227 (E): CB 29.570 29.570 29.404 0.166 RESID 227 (E): H 8.320 8.320 8.843 -0.523 RESID 228 (D): N 115.350 115.350 118.410 -3.060 RESID 228 (D): HA 4.550 4.550 4.419 0.131 RESID 228 (D): C 177.640 177.640 177.777 -0.137 RESID 228 (D): CA 57.400 57.400 56.502 0.898 RESID 228 (D): CB 43.050 43.050 41.288 1.762 RESID 228 (D): H 7.570 7.570 7.761 -0.191 RESID 229 (I): N 108.150 108.150 113.598 -5.448 RESID 229 (I): HA 4.510 4.510 4.254 0.256 RESID 229 (I): C 173.130 173.130 176.250 -3.120 RESID 229 (I): CA 61.290 61.290 61.685 -0.396 RESID 229 (I): CB 39.400 39.400 38.631 0.769 RESID 229 (I): H 7.190 7.190 7.365 -0.175 RESID 230 (S): N 115.290 115.290 119.089 -3.799 RESID 230 (S): HA 4.760 4.760 4.223 0.537 RESID 230 (S): C 176.060 176.060 175.267 0.793 RESID 230 (S): CA 57.920 57.920 59.401 -1.482 RESID 230 (S): CB 66.120 66.120 61.382 4.738 RESID 230 (S): H 7.460 7.460 7.905 -0.445 RESID 231 (G): C 173.260 173.260 172.779 0.481 RESID 231 (G): CA 45.550 45.550 45.053 0.497 RESID 232 (Y): N 115.290 115.290 115.361 -0.071 RESID 232 (Y): HA 4.700 4.700 4.845 -0.145 RESID 232 (Y): C 172.820 172.820 173.599 -0.779 RESID 232 (Y): CA 55.100 55.100 55.446 -0.346 RESID 232 (Y): CB 39.800 39.800 40.178 -0.378 RESID 232 (Y): H 7.370 7.370 7.268 0.102 RESID 233 (L): N 120.980 120.980 122.245 -1.265 RESID 233 (L): HA 4.430 4.430 4.476 -0.046 RESID 233 (L): C 176.360 176.360 177.977 -1.617 RESID 233 (L): CA 55.660 55.660 53.897 1.763 RESID 233 (L): CB 40.430 40.430 42.415 -1.985 RESID 233 (L): H 8.830 8.830 8.100 0.730 RESID 234 (T): N 116.170 116.170 115.771 0.399 RESID 234 (T): HA 4.010 4.010 3.470 0.540 RESID 234 (T): C 173.070 173.070 174.000 -0.930 RESID 234 (T): CA 62.910 62.910 64.012 -1.102 RESID 234 (T): CB 70.170 70.170 68.996 1.174 RESID 234 (T): H 8.050 8.050 8.389 -0.339 RESID 235 (V): N 117.640 117.640 113.868 3.772 RESID 235 (V): HA 4.210 4.210 4.424 -0.214 RESID 235 (V): C 172.330 172.330 173.740 -1.410 RESID 235 (V): CA 58.750 58.750 58.334 0.416 RESID 235 (V): CB 35.880 35.880 31.834 4.046 RESID 235 (V): H 7.160 7.160 7.336 -0.176 RESID 236 (P): HA 4.190 4.190 4.693 -0.503 RESID 236 (P): C 173.710 173.710 175.578 -1.868 RESID 236 (P): CA 62.830 62.830 61.303 1.527 RESID 236 (P): CB 32.270 32.270 33.103 -0.833 RESID 237 (E): N 113.540 113.540 118.660 -5.120 RESID 237 (E): HA 4.380 4.380 4.166 0.214 RESID 237 (E): C 176.690 176.690 178.597 -1.907 RESID 237 (E): CA 53.750 53.750 56.089 -2.339 RESID 237 (E): CB 33.220 33.220 30.480 2.740 RESID 237 (E): H 7.930 7.930 8.377 -0.447 RESID 238 (Y): N 119.400 119.400 121.215 -1.815 RESID 238 (Y): HA 4.000 4.000 4.093 -0.093 RESID 238 (Y): C 177.610 177.610 176.224 1.386 RESID 238 (Y): CA 62.630 62.630 60.524 2.106 RESID 238 (Y): CB 37.740 37.740 38.435 -0.695 RESID 238 (Y): H 8.490 8.490 9.177 -0.687 RESID 239 (G): N 104.160 104.160 102.179 1.981 RESID 239 (G): C 173.350 173.350 172.737 0.613 RESID 239 (G): CA 45.270 45.270 44.455 0.815 RESID 239 (G): H 7.960 7.960 7.804 0.156 RESID 240 (A): N 121.860 121.860 122.825 -0.965 RESID 240 (A): HA 4.170 4.170 4.884 -0.714 RESID 240 (A): C 172.160 172.160 175.265 -3.105 RESID 240 (A): CA 50.110 50.110 48.928 1.182 RESID 240 (A): CB 20.930 20.930 18.784 2.146 RESID 240 (A): H 6.910 6.910 7.838 -0.928 RESID 241 (P): HA 4.550 4.550 3.274 1.276 RESID 241 (P): C 176.610 176.610 174.965 1.645 RESID 241 (P): CA 61.520 61.520 63.569 -2.049 RESID 241 (P): CB 33.300 33.300 31.366 1.934 RESID 242 (M): N 114.000 114.000 122.530 -8.530 RESID 242 (M): HA 4.390 4.390 4.563 -0.173 RESID 242 (M): C 173.960 173.960 174.488 -0.528 RESID 242 (M): CA 54.660 54.660 53.486 1.174 RESID 242 (M): CB 34.170 34.170 35.656 -1.486 RESID 242 (M): H 8.040 8.040 6.780 1.260 RESID 243 (N): N 119.570 119.570 122.990 -3.420 RESID 243 (N): HA 4.940 4.940 4.686 0.254 RESID 243 (N): C 174.320 174.320 174.769 -0.449 RESID 243 (N): CA 53.080 53.080 51.627 1.453 RESID 243 (N): CB 38.850 38.850 38.856 -0.006 RESID 243 (N): H 7.960 7.960 8.249 -0.289 RESID 244 (A): N 132.250 132.250 129.642 2.608 RESID 244 (A): C 181.580 181.580 178.594 2.986 RESID 244 (A): CA 55.770 55.770 55.197 0.573 RESID 244 (A): CB 19.030 19.030 18.765 0.265 RESID 244 (A): H 12.110 12.110 8.419 3.691 RESID 245 (A): N 125.780 125.780 121.399 4.381 RESID 245 (A): HA 3.870 3.870 4.070 -0.200 RESID 245 (A): C 180.640 180.640 179.415 1.225 RESID 245 (A): CA 55.660 55.660 54.897 0.763 RESID 245 (A): CB 17.840 17.840 18.354 -0.514 RESID 245 (A): H 10.240 10.240 8.066 2.174 RESID 246 (K): N 119.810 119.810 119.520 0.290 RESID 246 (K): HA 3.830 3.830 4.067 -0.237 RESID 246 (K): C 180.500 180.500 178.374 2.126 RESID 246 (K): CA 59.900 59.900 59.261 0.639 RESID 246 (K): CB 31.320 31.320 32.461 -1.141 RESID 246 (K): H 8.470 8.470 8.238 0.232 RESID 247 (W): N 121.170 121.170 121.518 -0.348 RESID 247 (W): HA 4.620 4.620 4.391 0.229 RESID 247 (W): C 176.510 176.510 177.786 -1.276 RESID 247 (W): CA 59.820 59.820 59.989 -0.169 RESID 247 (W): CB 29.570 29.570 29.777 -0.207 RESID 247 (W): H 8.330 8.330 8.508 -0.178 RESID 248 (A): N 119.130 119.130 120.768 -1.638 RESID 248 (A): HA 4.540 4.540 3.778 0.762 RESID 248 (A): C 182.110 182.110 178.610 3.500 RESID 248 (A): CA 54.190 54.190 54.788 -0.598 RESID 248 (A): CB 18.710 18.710 18.267 0.443 RESID 248 (A): H 7.990 7.990 8.583 -0.593 RESID 249 (K): N 116.000 116.000 118.761 -2.761 RESID 249 (K): HA 3.970 3.970 4.091 -0.121 RESID 249 (K): C 179.380 179.380 178.975 0.405 RESID 249 (K): CA 58.710 58.710 59.519 -0.809 RESID 249 (K): CB 32.510 32.510 32.714 -0.204 RESID 249 (K): H 6.900 6.900 7.755 -0.855 RESID 250 (V): N 122.270 122.270 116.275 5.995 RESID 250 (V): HA 3.340 3.340 3.776 -0.436 RESID 250 (V): C 178.160 178.160 177.871 0.289 RESID 250 (V): CA 66.760 66.760 66.191 0.569 RESID 250 (V): CB 30.840 30.840 30.869 -0.029 RESID 250 (V): H 7.050 7.050 8.040 -0.990 RESID 251 (E): N 120.520 120.520 120.382 0.138 RESID 251 (E): HA 3.180 3.180 4.039 -0.859 RESID 251 (E): C 179.480 179.480 178.839 0.641 RESID 251 (E): CA 60.690 60.690 58.444 2.246 RESID 251 (E): CB 28.070 28.070 29.119 -1.048 RESID 251 (E): H 8.020 8.020 8.646 -0.626 RESID 252 (G): N 102.930 102.930 108.159 -5.229 RESID 252 (G): C 176.920 176.920 176.323 0.597 RESID 252 (G): CA 47.410 47.410 47.152 0.258 RESID 252 (G): H 7.830 7.830 7.983 -0.153 RESID 253 (M): N 123.200 123.200 121.651 1.549 RESID 253 (M): HA 4.250 4.250 4.072 0.178 RESID 253 (M): C 179.370 179.370 178.539 0.831 RESID 253 (M): CA 59.300 59.300 59.243 0.057 RESID 253 (M): CB 33.930 33.930 32.546 1.384 RESID 253 (M): H 7.890 7.890 7.880 0.010 RESID 254 (I): N 120.150 120.150 119.795 0.355 RESID 254 (I): HA 3.560 3.560 3.675 -0.115 RESID 254 (I): C 177.250 177.250 177.892 -0.642 RESID 254 (I): CA 66.520 66.520 65.505 1.015 RESID 254 (I): CB 38.290 38.290 37.571 0.719 RESID 254 (I): H 8.260 8.260 8.082 0.178 RESID 255 (H): N 119.810 119.810 119.842 -0.032 RESID 255 (H): HA 4.000 4.000 4.244 -0.244 RESID 255 (H): C 176.460 176.460 177.565 -1.105 RESID 255 (H): CA 60.330 60.330 59.550 0.781 RESID 255 (H): CB 31.630 31.630 29.540 2.090 RESID 255 (H): H 8.900 8.900 8.617 0.283 RESID 256 (G): N 103.160 103.160 106.669 -3.509 RESID 256 (G): C 176.320 176.320 175.756 0.564 RESID 256 (G): CA 46.890 46.890 46.556 0.334 RESID 256 (G): H 8.030 8.030 8.381 -0.351 RESID 257 (K): N 119.510 119.510 120.735 -1.225 RESID 257 (K): HA 4.000 4.000 4.181 -0.181 RESID 257 (K): C 178.660 178.660 178.795 -0.135 RESID 257 (K): CA 56.490 56.490 56.450 0.040 RESID 257 (K): CB 31.550 31.550 32.195 -0.645 RESID 257 (K): H 7.120 7.120 7.574 -0.454 RESID 258 (L): N 120.570 120.570 121.381 -0.811 RESID 258 (L): HA 3.930 3.930 4.022 -0.092 RESID 258 (L): C 177.230 177.230 177.132 0.098 RESID 258 (L): CA 57.520 57.520 57.145 0.375 RESID 258 (L): CB 42.970 42.970 42.148 0.822 RESID 258 (L): H 8.060 8.060 8.321 -0.261 RESID 259 (E): N 114.590 114.590 114.867 -0.277 RESID 259 (E): HA 4.280 4.280 4.112 0.168 RESID 259 (E): C 176.230 176.230 176.838 -0.608 RESID 259 (E): CA 55.340 55.340 56.647 -1.307 RESID 259 (E): CB 29.330 29.330 29.262 0.068 RESID 259 (E): H 7.330 7.330 7.755 -0.425 RESID 260 (S): N 115.240 115.240 114.877 0.363 RESID 260 (S): HA 4.490 4.490 4.476 0.014 RESID 260 (S): C 173.770 173.770 174.379 -0.609 RESID 260 (S): CA 58.350 58.350 57.168 1.182 RESID 260 (S): CB 65.090 65.090 64.196 0.894 RESID 260 (S): H 7.130 7.130 7.557 -0.427 RESID 261 (S): C 174.600 174.600 174.758 -0.158 RESID 261 (S): CA 59.980 59.980 57.940 2.040 RESID 261 (S): CB 63.750 63.750 62.432 1.318 RESID 262 (E): N 121.800 121.800 121.419 0.381 RESID 262 (E): HA 4.470 4.470 4.137 0.333 RESID 262 (E): C 174.650 174.650 176.352 -1.702 RESID 262 (E): CA 55.620 55.620 56.203 -0.583 RESID 262 (E): CB 30.210 30.210 30.017 0.193 RESID 262 (E): H 7.840 7.840 8.220 -0.380 RESID 263 (V): N 124.080 124.080 122.248 1.832 RESID 263 (V): HA 4.250 4.250 4.074 0.176 RESID 263 (V): C 174.460 174.460 175.463 -1.003 RESID 263 (V): CA 59.820 59.820 60.939 -1.119 RESID 263 (V): CB 33.620 33.620 31.246 2.374 RESID 263 (V): H 8.020 8.020 8.414 -0.394 RESID 264 (P): HA 4.520 4.520 4.485 0.035 RESID 266 (N): C 176.490 176.490 177.302 -0.812 RESID 266 (N): CA 54.780 54.780 56.947 -2.167 RESID 266 (N): CB 38.060 38.060 37.828 0.233 RESID 267 (L): N 120.680 120.680 121.624 -0.944 RESID 267 (L): HA 4.010 4.010 3.779 0.231 RESID 267 (L): C 178.050 178.050 178.122 -0.072 RESID 267 (L): CA 58.830 58.830 58.290 0.540 RESID 267 (L): CB 42.340 42.340 41.610 0.730 RESID 267 (L): H 7.660 7.660 8.020 -0.360 RESID 268 (K): N 116.740 116.740 118.858 -2.118 RESID 268 (K): HA 3.730 3.730 3.963 -0.233 RESID 268 (K): C 178.520 178.520 178.654 -0.134 RESID 268 (K): CA 61.800 61.800 58.608 3.192 RESID 268 (K): CB 32.110 32.110 31.721 0.389 RESID 268 (K): H 8.280 8.280 7.721 0.559 RESID 269 (A): N 121.270 121.270 122.548 -1.278 RESID 269 (A): HA 4.240 4.240 4.135 0.105 RESID 269 (A): C 180.890 180.890 179.907 0.983 RESID 269 (A): CA 55.180 55.180 55.103 0.077 RESID 269 (A): CB 18.470 18.470 18.119 0.351 RESID 269 (A): H 7.710 7.710 7.926 -0.216 RESID 270 (L): N 119.980 119.980 119.158 0.822 RESID 270 (L): HA 4.090 4.090 3.932 0.158 RESID 270 (L): C 179.330 179.330 179.348 -0.018 RESID 270 (L): CA 58.070 58.070 57.852 0.218 RESID 270 (L): CB 42.420 42.420 41.406 1.014 RESID 270 (L): H 7.750 7.750 8.438 -0.688 RESID 271 (V): N 118.450 118.450 119.916 -1.466 RESID 271 (V): HA 3.830 3.830 3.906 -0.076 RESID 271 (V): C 177.110 177.110 177.800 -0.690 RESID 271 (V): CA 67.710 67.710 67.324 0.386 RESID 271 (V): CB 31.710 31.710 31.083 0.627 RESID 271 (V): H 8.560 8.560 8.341 0.219 RESID 272 (A): N 122.560 122.560 121.446 1.114 RESID 272 (A): HA 3.880 3.880 4.000 -0.120 RESID 272 (A): C 178.700 178.700 179.933 -1.233 RESID 272 (A): CA 56.130 56.130 55.513 0.617 RESID 272 (A): CB 18.390 18.390 18.107 0.283 RESID 272 (A): H 8.120 8.120 8.371 -0.251 RESID 273 (E): N 117.290 117.290 119.080 -1.790 RESID 273 (E): HA 3.990 3.990 4.106 -0.116 RESID 273 (E): C 178.630 178.630 179.084 -0.454 RESID 273 (E): CA 60.140 60.140 59.079 1.061 RESID 273 (E): CB 29.970 29.970 29.689 0.281 RESID 273 (E): H 7.670 7.670 8.157 -0.487 RESID 274 (L): N 120.450 120.450 122.241 -1.791 RESID 274 (L): HA 4.000 4.000 4.115 -0.115 RESID 274 (L): C 178.400 178.400 178.326 0.074 RESID 274 (L): CA 58.910 58.910 57.946 0.965 RESID 274 (L): CB 43.530 43.530 41.777 1.753 RESID 274 (L): H 8.420 8.420 8.363 0.057 RESID 275 (I): N 117.580 117.580 119.970 -2.390 RESID 275 (I): HA 3.530 3.530 3.496 0.034 RESID 275 (I): C 178.850 178.850 177.837 1.013 RESID 275 (I): CA 66.080 66.080 66.209 -0.129 RESID 275 (I): CB 38.770 38.770 37.564 1.206 RESID 275 (I): H 8.700 8.700 8.680 0.020 RESID 276 (E): N 119.100 119.100 119.684 -0.584 RESID 276 (E): HA 4.000 4.000 3.908 0.092 RESID 276 (E): C 178.540 178.540 178.912 -0.372 RESID 276 (E): CA 60.450 60.450 59.776 0.674 RESID 276 (E): CB 30.520 30.520 29.837 0.683 RESID 276 (E): H 7.950 7.950 8.177 -0.227 RESID 277 (L): N 120.590 120.590 121.114 -0.524 RESID 277 (L): HA 4.220 4.220 4.121 0.099 RESID 277 (L): C 179.520 179.520 179.092 0.428 RESID 277 (L): CA 58.350 58.350 58.149 0.201 RESID 277 (L): CB 43.290 43.290 41.494 1.796 RESID 277 (L): H 8.550 8.550 8.467 0.083 RESID 278 (R): N 116.470 116.470 119.073 -2.603 RESID 278 (R): HA 3.740 3.740 4.062 -0.322 RESID 278 (R): C 179.190 179.190 178.636 0.554 RESID 278 (R): CA 61.680 61.680 59.672 2.007 RESID 278 (R): CB 31.400 31.400 30.409 0.991 RESID 278 (R): H 8.590 8.590 8.737 -0.147 RESID 279 (A): N 120.470 120.470 122.144 -1.674 RESID 279 (A): HA 3.910 3.910 4.122 -0.212 RESID 279 (A): C 181.350 181.350 180.025 1.325 RESID 279 (A): CA 55.700 55.700 55.105 0.595 RESID 279 (A): CB 17.280 17.280 18.144 -0.864 RESID 279 (A): H 8.050 8.050 8.249 -0.199 RESID 280 (Q): N 120.070 120.070 118.254 1.816 RESID 280 (Q): HA 4.020 4.020 3.938 0.082 RESID 280 (Q): C 179.490 179.490 178.453 1.037 RESID 280 (Q): CA 59.300 59.300 58.985 0.315 RESID 280 (Q): CB 29.180 29.180 28.738 0.442 RESID 280 (Q): H 8.300 8.300 8.477 -0.177 RESID 281 (M): N 119.810 119.810 120.584 -0.774 RESID 281 (M): HA 3.730 3.730 4.153 -0.423 RESID 281 (M): C 177.490 177.490 178.291 -0.801 RESID 281 (M): CA 60.690 60.690 58.225 2.465 RESID 281 (M): CB 33.930 33.930 32.442 1.488 RESID 281 (M): H 8.420 8.420 8.377 0.043 RESID 282 (M): N 114.000 114.000 118.066 -4.066 RESID 282 (M): HA 3.880 3.880 4.116 -0.236 RESID 282 (M): C 177.650 177.650 178.038 -0.388 RESID 282 (M): CA 58.670 58.670 57.610 1.060 RESID 282 (M): CB 33.300 33.300 31.740 1.560 RESID 282 (M): H 7.890 7.890 8.436 -0.546 RESID 283 (A): N 119.970 119.970 122.772 -2.802 RESID 283 (A): HA 4.140 4.140 4.085 0.055 RESID 283 (A): C 180.580 180.580 179.241 1.339 RESID 283 (A): CA 54.110 54.110 54.686 -0.576 RESID 283 (A): CB 17.680 17.680 18.421 -0.740 RESID 283 (A): H 7.580 7.580 7.703 -0.123 RESID 284 (L): N 120.920 120.920 117.836 3.084 RESID 284 (L): HA 3.960 3.960 4.084 -0.124 RESID 284 (L): C 177.910 177.910 179.414 -1.504 RESID 284 (L): CA 57.920 57.920 56.901 1.019 RESID 284 (L): CB 42.500 42.500 42.213 0.287 RESID 284 (L): H 7.460 7.460 8.101 -0.641 RESID 285 (L): N 116.470 116.470 120.584 -4.114 RESID 285 (L): HA 3.680 3.680 3.745 -0.065 RESID 285 (L): C 178.310 178.310 176.735 1.575 RESID 285 (L): CA 57.440 57.440 57.295 0.145 RESID 285 (L): CB 43.050 43.050 42.028 1.022 RESID 285 (L): H 6.980 6.980 8.189 -1.209 RESID 286 (Y): N 111.080 111.080 113.966 -2.886 RESID 286 (Y): HA 4.900 4.900 4.617 0.283 RESID 286 (Y): C 176.090 176.090 175.317 0.773 RESID 286 (Y): CA 56.050 56.050 56.880 -0.830 RESID 286 (Y): CB 40.910 40.910 38.203 2.707 RESID 286 (Y): H 7.660 7.660 7.595 0.065 RESID 287 (G): N 108.260 108.260 108.789 -0.529 RESID 287 (G): CA 44.320 44.320 43.121 1.199 RESID 287 (G): H 7.750 7.750 7.447 0.303 RESID 289 (I): HA 3.490 3.490 3.804 -0.315 RESID 289 (I): CA 63.580 63.580 63.283 0.297 RESID 289 (I): CB 38.280 38.280 37.808 0.472 RESID 290 (G): CA 45.740 45.740 45.008 0.733 N HA C CA CB H RESID 71 (T): -2.921 -0.226 0.027 0.879 0.980 -0.902 RESID 72 (L): -0.117 ----- -0.773 -0.329 0.902 0.371 RESID 73 (D): -1.874 -0.084 0.901 0.516 0.088 0.215 RESID 74 (V): 2.026 -0.016 0.992 0.477 0.459 0.034 RESID 75 (L): -0.264 -0.136 -0.457 -0.071 1.588 -0.328 RESID 76 (R): -0.446 -0.109 -0.626 1.428 0.269 -0.114 RESID 77 (G): -4.119 ----- 0.298 0.282 ----- -0.622 RESID 78 (E): -2.980 0.274 -0.144 -0.343 1.910 -0.200 RESID 79 (L): -4.706 0.508 0.930 -1.851 3.509 -0.036 RESID 80 (R): 0.663 -0.221 -0.263 2.666 1.554 -0.319 RESID 81 (G): 1.454 ----- -2.404 1.330 ----- 0.246 RESID 82 (Q): ----- ----- 1.556 -0.315 0.501 ----- RESID 83 (R): -2.012 0.012 -0.686 -0.202 -0.483 -1.227 RESID 84 (E): -0.758 -0.253 -0.037 1.500 -0.175 0.216 RESID 85 (A): 0.511 0.072 0.521 0.341 -0.149 0.207 RESID 86 (F): -0.967 -0.251 -0.379 0.115 0.249 -1.133 RESID 87 (L): -2.262 0.005 0.237 0.019 0.478 -0.743 RESID 88 (S): -0.865 -0.025 -0.988 0.943 ----- -0.321 RESID 89 (E): -1.017 0.012 -0.259 -0.166 -0.052 -0.495 RESID 90 (I): 0.015 -0.145 -1.315 0.518 0.015 -0.739 RESID 91 (I): -3.553 -0.421 -0.190 2.771 0.995 -0.453 RESID 92 (K): -2.381 -0.124 -0.610 -0.171 0.258 -0.647 RESID 93 (S): -1.305 0.100 -0.174 -2.101 1.547 -0.104 RESID 94 (D): -1.184 0.144 0.467 0.631 0.297 -0.160 RESID 95 (G): 0.506 ----- -0.562 -0.504 ----- 0.484 RESID 97 (F): ----- 0.607 0.213 -0.008 0.593 ----- RESID 98 (T): -0.661 0.403 2.126 -0.030 1.721 0.903 RESID 99 (I): -1.888 -0.040 -0.086 -2.897 -0.795 1.382 RESID 100 (L): 0.740 0.070 1.934 -0.230 -1.218 -0.656 RESID 101 (Q): 2.310 0.085 ----- 1.075 3.510 0.134 RESID 102 (L): ----- ----- -0.203 0.506 -0.470 ----- RESID 103 (V): 3.983 -0.257 -0.006 0.275 0.995 0.012 RESID 104 (G): 0.547 ----- -0.801 0.962 ----- -0.381 RESID 105 (Y): -2.006 -0.491 -0.736 3.841 -0.324 -0.041 RESID 106 (L): -1.179 -0.021 -0.102 0.255 1.135 -0.835 RESID 107 (R): -1.580 -0.541 0.565 0.417 1.408 0.442 RESID 108 (V): 2.146 -0.264 -0.137 1.149 -1.202 0.258 RESID 109 (V): -7.905 0.739 -2.389 -3.396 -1.181 -0.241 RESID 110 (D): 2.335 0.353 -1.311 1.447 4.218 -1.085 RESID 111 (T): -10.566 1.133 -1.768 -5.481 1.040 -1.704 RESID 112 (D): -3.461 -0.590 0.372 -0.047 -1.157 0.652 RESID 113 (L): 2.027 -0.179 4.094 -0.619 -1.051 1.716 RESID 114 (L): -2.546 0.008 0.842 -0.405 -0.517 0.084 RESID 115 (L): 1.393 -0.301 -2.222 1.022 3.476 0.055 RESID 116 (K): -1.690 -0.275 0.835 0.262 -0.589 -0.265 RESID 117 (V): 0.536 -0.517 -0.209 2.590 -0.450 -0.195 RESID 118 (D): 4.763 -0.148 0.952 0.808 1.533 0.349 RESID 119 (S): 3.240 -0.213 1.116 0.390 0.178 -0.290 RESID 120 (T): 1.032 -0.004 1.430 -0.110 -0.047 -0.339 RESID 121 (K): -0.577 -0.044 0.421 -0.164 1.695 -0.679 RESID 122 (V): 4.265 -0.635 1.886 3.314 2.037 -0.234 RESID 123 (D): 0.367 0.155 0.409 -0.377 0.993 0.244 RESID 124 (E): 0.440 -0.070 0.844 0.904 0.535 0.316 RESID 125 (A): -1.406 -0.300 -0.859 0.471 1.689 -0.113 RESID 126 (G): 0.476 ----- -0.196 0.596 ----- -0.333 RESID 127 (K): -1.192 -0.061 1.547 0.780 0.606 -0.269 RESID 128 (K): -0.514 -0.049 0.967 0.378 0.143 -0.623 RESID 129 (V): 0.067 -0.242 -0.564 0.096 0.257 -0.099 RESID 130 (K): 0.127 -0.229 -0.120 0.322 1.460 0.246 RESID 131 (A): -2.493 0.145 0.891 0.148 0.590 -0.029 RESID 132 (Y): 0.043 0.304 -1.292 -0.043 0.019 -0.220 RESID 133 (L): -2.563 0.185 -0.064 -0.429 -1.436 -0.457 RESID 134 (E): 0.946 -0.298 1.438 1.478 0.280 -0.216 RESID 135 (K): 0.614 -0.083 0.656 0.594 -0.185 0.150 RESID 136 (I): -1.847 0.266 -1.356 0.254 -0.799 -0.278 RESID 137 (G): -1.341 ----- 0.478 0.981 ----- -0.295 RESID 138 (I): 2.124 -0.202 -0.897 0.419 -0.492 0.282 RESID 139 (R): -2.316 0.128 0.470 -0.578 1.712 -0.359 RESID 140 (G): -5.525 ----- -0.149 0.551 ----- -0.511 RESID 141 (D): ----- -0.173 -0.873 0.976 -0.695 ----- RESID 142 (S): -4.310 -0.034 -0.423 -1.128 2.319 -0.391 RESID 143 (V): 1.106 -0.048 -0.596 0.784 -0.585 0.682 RESID 144 (E): 0.071 -0.466 -0.881 4.328 -0.324 1.272 RESID 145 (A): -3.243 0.022 0.720 0.548 1.205 -0.289 RESID 146 (A): -2.044 0.102 -0.092 0.072 -0.009 -0.237 RESID 147 (L): 2.907 -0.260 0.354 0.651 1.282 0.283 RESID 148 (D): 1.420 0.200 0.620 0.448 0.032 0.347 RESID 149 (N): -0.574 0.065 0.053 -0.134 0.168 0.016 RESID 150 (L): -0.249 0.132 -1.198 1.105 0.142 0.054 RESID 151 (M): -3.704 0.423 1.544 -0.718 -1.073 0.764 RESID 152 (I): 0.060 0.215 0.721 0.051 1.126 -0.095 RESID 153 (K): -1.039 -0.080 0.124 1.197 1.814 -0.672 RESID 154 (V): 0.011 -0.045 0.130 0.946 1.624 0.666 RESID 155 (Y): -0.242 0.020 -0.245 2.316 1.083 0.381 RESID 156 (E): -0.369 0.155 0.090 -0.430 0.756 -0.583 RESID 157 (I): 1.371 0.119 -0.178 0.119 0.829 -0.197 RESID 158 (T): 0.193 0.002 -0.086 -1.143 0.563 -0.428 RESID 159 (K): -0.102 -0.093 0.212 1.030 -0.937 -0.187 RESID 160 (G): -3.172 ----- 0.288 0.870 ----- 0.041 RESID 161 (T): -2.996 -0.107 1.637 0.487 -2.371 -0.154 RESID 162 (V): -0.719 -0.529 -0.153 2.195 -1.088 -0.282 RESID 163 (E): -2.212 0.043 -0.088 0.536 0.644 -1.174 RESID 164 (S): 2.268 0.255 1.576 1.232 1.419 0.052 RESID 165 (S): ----- ----- 0.939 -0.248 0.805 ----- RESID 166 (A): -2.900 -0.149 -0.132 0.942 -1.214 -0.166 RESID 167 (Q): -2.671 0.386 -0.351 -1.893 2.556 -0.925 RESID 168 (G): 0.751 ----- 0.733 1.207 ----- 0.173 RESID 169 (T): -2.818 0.039 0.472 0.081 0.234 0.486 RESID 170 (D): -2.267 -0.060 0.963 1.934 0.059 -0.124 RESID 171 (S): 4.498 -0.079 0.306 1.092 -0.121 0.389 RESID 172 (E): 1.142 0.093 0.779 -0.829 -0.062 -0.172 RESID 173 (E): 0.961 -0.076 -0.040 1.115 0.550 -0.143 RESID 174 (L): 2.124 0.075 -0.690 0.898 0.217 0.273 RESID 175 (K): -1.475 -0.187 -0.348 0.810 0.213 -0.350 RESID 176 (T): -3.548 -0.137 -0.023 0.382 0.855 -0.397 RESID 177 (L): 1.412 -0.295 -0.078 -0.010 1.347 -0.491 RESID 178 (L): -1.720 0.014 -0.262 0.550 0.808 0.683 RESID 179 (L): -1.834 -0.334 -0.180 1.348 1.296 -0.870 RESID 180 (K): 0.493 0.063 -0.360 0.144 -0.084 -0.679 RESID 181 (F): -0.674 0.510 0.558 -3.519 -0.384 0.349 RESID 182 (S): -1.116 -0.212 -0.008 -0.136 0.679 -0.012 RESID 183 (E): -0.813 -0.044 1.370 0.613 0.479 -0.123 RESID 184 (D): 1.436 0.162 1.084 -0.069 -0.127 0.354 RESID 185 (L): 0.175 0.039 0.138 0.187 0.706 0.261 RESID 186 (K): 0.704 0.087 0.181 0.466 0.638 -0.265 RESID 187 (A): -2.156 0.179 1.040 -0.488 0.034 -0.281 RESID 188 (E): -0.191 0.293 -0.555 -0.451 0.583 -0.415 RESID 189 (Q): -2.014 0.491 1.086 0.470 0.813 -0.099 RESID 190 (E): -1.562 0.160 -0.948 -0.251 0.681 0.227 RESID 191 (L): -1.663 0.149 -0.544 -1.365 1.151 -0.703 RESID 192 (H): -3.131 0.491 -1.340 -2.539 0.777 -0.760 RESID 193 (S): 0.129 0.297 ----- -1.487 1.580 -0.143 RESID 194 (E): ----- ----- -1.714 -1.281 0.290 ----- RESID 195 (A): -0.008 0.130 -0.608 -1.030 0.603 0.166 RESID 196 (K): -0.050 0.074 0.929 2.859 0.143 0.152 RESID 197 (G): 1.087 ----- 0.374 1.146 ----- 0.742 RESID 198 (G): 0.100 ----- -0.675 0.153 ----- -0.699 RESID 199 (E): -0.573 0.088 -0.448 0.567 0.251 0.027 RESID 200 (A): -0.321 0.087 0.768 -0.012 -0.082 0.610 RESID 201 (L): 0.983 0.193 0.113 -0.920 0.657 -0.415 RESID 202 (L): 0.374 -0.028 0.449 0.815 0.385 -0.184 RESID 203 (S): -2.129 0.093 0.558 -0.551 0.381 -0.038 RESID 204 (S): -1.244 -0.311 1.173 0.957 0.698 -0.319 RESID 205 (M): 0.239 0.157 -1.078 0.474 1.124 -0.498 RESID 206 (K): 2.997 -0.269 -0.876 0.840 0.238 0.471 RESID 207 (T): -0.454 0.044 -0.496 0.340 0.695 -0.144 RESID 208 (Q): 1.279 0.018 0.448 0.214 0.678 -1.182 RESID 209 (H): 2.867 -0.376 -1.032 1.687 -1.089 0.435 RESID 210 (D): 0.629 -0.021 1.211 0.354 -0.381 0.365 RESID 211 (E): -1.888 -0.046 0.069 0.004 0.064 -0.181 RESID 212 (L): 2.765 -0.050 -0.044 0.238 1.104 -0.130 RESID 213 (L): 0.009 0.576 0.445 0.998 0.125 0.349 RESID 214 (K): -3.004 -0.044 1.127 0.473 0.028 -0.939 RESID 215 (K): 1.788 -0.024 1.099 0.733 0.399 -0.008 RESID 216 (F): -0.474 -0.136 0.844 1.089 1.363 -0.413 RESID 217 (A): -0.866 -0.253 -0.671 1.027 -1.027 -0.158 RESID 218 (A): -2.344 -0.022 0.063 -1.096 0.093 -0.430 RESID 219 (L): -1.053 -0.226 0.932 1.255 -1.014 -0.686 RESID 220 (T): -3.855 -0.172 0.331 -0.017 1.588 -0.055 RESID 221 (P): ----- 0.088 0.464 0.690 1.442 ----- RESID 222 (T): 1.685 -0.308 0.181 2.294 2.706 0.049 RESID 223 (F): 1.179 0.463 -2.575 -1.182 1.828 1.174 RESID 224 (L): 3.722 0.473 -1.655 -0.148 4.123 0.034 RESID 225 (T): -2.964 0.287 1.993 -1.720 3.091 1.054 RESID 226 (S): -2.548 ----- 1.376 0.009 1.870 0.515 RESID 227 (E): -4.284 0.068 0.551 0.889 0.166 -0.523 RESID 228 (D): -3.060 0.131 -0.137 0.898 1.762 -0.191 RESID 229 (I): -5.448 0.256 -3.120 -0.396 0.769 -0.175 RESID 230 (S): -3.799 0.537 0.793 -1.482 4.738 -0.445 RESID 231 (G): ----- ----- 0.481 0.497 ----- ----- RESID 232 (Y): -0.071 -0.145 -0.779 -0.346 -0.378 0.102 RESID 233 (L): -1.265 -0.046 -1.617 1.763 -1.985 0.730 RESID 234 (T): 0.399 0.540 -0.930 -1.102 1.174 -0.339 RESID 235 (V): 3.772 -0.214 -1.410 0.416 4.046 -0.176 RESID 236 (P): ----- -0.503 -1.868 1.527 -0.833 ----- RESID 237 (E): -5.120 0.214 -1.907 -2.339 2.740 -0.447 RESID 238 (Y): -1.815 -0.093 1.386 2.106 -0.695 -0.687 RESID 239 (G): 1.981 ----- 0.613 0.815 ----- 0.156 RESID 240 (A): -0.965 -0.714 -3.105 1.182 2.146 -0.928 RESID 241 (P): ----- 1.276 1.645 -2.049 1.934 ----- RESID 242 (M): -8.530 -0.173 -0.528 1.174 -1.486 1.260 RESID 243 (N): -3.420 0.254 -0.449 1.453 -0.006 -0.289 RESID 244 (A): 2.608 ----- 2.986 0.573 0.265 3.691 RESID 245 (A): 4.381 -0.200 1.225 0.763 -0.514 2.174 RESID 246 (K): 0.290 -0.237 2.126 0.639 -1.141 0.232 RESID 247 (W): -0.348 0.229 -1.276 -0.169 -0.207 -0.178 RESID 248 (A): -1.638 0.762 3.500 -0.598 0.443 -0.593 RESID 249 (K): -2.761 -0.121 0.405 -0.809 -0.204 -0.855 RESID 250 (V): 5.995 -0.436 0.289 0.569 -0.029 -0.990 RESID 251 (E): 0.138 -0.859 0.641 2.246 -1.048 -0.626 RESID 252 (G): -5.229 ----- 0.597 0.258 ----- -0.153 RESID 253 (M): 1.549 0.178 0.831 0.057 1.384 0.010 RESID 254 (I): 0.355 -0.115 -0.642 1.015 0.719 0.178 RESID 255 (H): -0.032 -0.244 -1.105 0.781 2.090 0.283 RESID 256 (G): -3.509 ----- 0.564 0.334 ----- -0.351 RESID 257 (K): -1.225 -0.181 -0.135 0.040 -0.645 -0.454 RESID 258 (L): -0.811 -0.092 0.098 0.375 0.822 -0.261 RESID 259 (E): -0.277 0.168 -0.608 -1.307 0.068 -0.425 RESID 260 (S): 0.363 0.014 -0.609 1.182 0.894 -0.427 RESID 261 (S): ----- ----- -0.158 2.040 1.318 ----- RESID 262 (E): 0.381 0.333 -1.702 -0.583 0.193 -0.380 RESID 263 (V): 1.832 0.176 -1.003 -1.119 2.374 -0.394 RESID 264 (P): ----- 0.035 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.812 -2.167 0.233 ----- RESID 267 (L): -0.944 0.231 -0.072 0.540 0.730 -0.360 RESID 268 (K): -2.118 -0.233 -0.134 3.192 0.389 0.559 RESID 269 (A): -1.278 0.105 0.983 0.077 0.351 -0.216 RESID 270 (L): 0.822 0.158 -0.018 0.218 1.014 -0.688 RESID 271 (V): -1.466 -0.076 -0.690 0.386 0.627 0.219 RESID 272 (A): 1.114 -0.120 -1.233 0.617 0.283 -0.251 RESID 273 (E): -1.790 -0.116 -0.454 1.061 0.281 -0.487 RESID 274 (L): -1.791 -0.115 0.074 0.965 1.753 0.057 RESID 275 (I): -2.390 0.034 1.013 -0.129 1.206 0.020 RESID 276 (E): -0.584 0.092 -0.372 0.674 0.683 -0.227 RESID 277 (L): -0.524 0.099 0.428 0.201 1.796 0.083 RESID 278 (R): -2.603 -0.322 0.554 2.007 0.991 -0.147 RESID 279 (A): -1.674 -0.212 1.325 0.595 -0.864 -0.199 RESID 280 (Q): 1.816 0.082 1.037 0.315 0.442 -0.177 RESID 281 (M): -0.774 -0.423 -0.801 2.465 1.488 0.043 RESID 282 (M): -4.066 -0.236 -0.388 1.060 1.560 -0.546 RESID 283 (A): -2.802 0.055 1.339 -0.576 -0.740 -0.123 RESID 284 (L): 3.084 -0.124 -1.504 1.019 0.287 -0.641 RESID 285 (L): -4.114 -0.065 1.575 0.145 1.022 -1.209 RESID 286 (Y): -2.886 0.283 0.773 -0.830 2.707 0.065 RESID 287 (G): -0.529 ----- ----- 1.199 ----- 0.303 RESID 289 (I): ----- -0.315 ----- 0.297 0.472 ----- RESID 290 (G): ----- ----- ----- 0.733 ----- ----- DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 203 Average Difference: 0.677 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 222 Average Difference: 0.018 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 212 Average Difference: -0.067 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 217 Average Difference: -0.333 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 199 Average Difference: -0.591 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 203 Average Difference: 0.099 +/- 0.589 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 125.968 0.632 RESID 70 (K): HA 4.360 4.360 4.694 -0.334 RESID 70 (K): C 176.000 176.000 175.991 0.009 RESID 70 (K): CA 56.450 56.450 55.691 0.759 RESID 70 (K): CB 33.850 33.850 33.360 0.490 RESID 70 (K): H 8.530 8.530 8.451 0.079 RESID 71 (T): N 111.030 111.030 114.099 -3.069 RESID 71 (T): HA 4.400 4.400 4.311 0.089 RESID 71 (T): C 175.650 175.650 176.166 -0.516 RESID 71 (T): CA 60.610 60.610 61.200 -0.590 RESID 71 (T): CB 71.520 71.520 70.234 1.286 RESID 71 (T): H 7.390 7.390 8.489 -1.099 RESID 72 (L): N 121.560 121.560 122.132 -0.572 RESID 72 (L): C 177.870 177.870 178.950 -1.080 RESID 72 (L): CA 58.480 58.480 58.717 -0.237 RESID 72 (L): CB 42.180 42.180 40.669 1.511 RESID 72 (L): H 8.980 8.980 8.674 0.306 RESID 73 (D): N 115.530 115.530 119.032 -3.502 RESID 73 (D): HA 4.330 4.330 4.456 -0.126 RESID 73 (D): C 179.290 179.290 178.675 0.615 RESID 73 (D): CA 57.840 57.840 57.592 0.248 RESID 73 (D): CB 40.830 40.830 40.739 0.091 RESID 73 (D): H 8.270 8.270 8.446 -0.176 RESID 74 (V): N 122.330 122.330 120.898 1.432 RESID 74 (V): HA 3.740 3.740 3.690 0.050 RESID 74 (V): C 178.970 178.970 177.926 1.044 RESID 74 (V): CA 66.360 66.360 66.536 -0.176 RESID 74 (V): CB 31.950 31.950 31.816 0.134 RESID 74 (V): H 7.400 7.400 7.643 -0.243 RESID 75 (L): N 121.360 121.360 120.366 0.994 RESID 75 (L): HA 4.030 4.030 4.001 0.029 RESID 75 (L): C 179.240 179.240 179.083 0.157 RESID 75 (L): CA 58.230 58.230 58.329 -0.099 RESID 75 (L): CB 42.890 42.890 40.971 1.919 RESID 75 (L): H 8.300 8.300 8.723 -0.423 RESID 76 (R): N 117.230 117.230 118.588 -1.358 RESID 76 (R): HA 3.920 3.920 4.093 -0.173 RESID 76 (R): C 178.290 178.290 179.234 -0.944 RESID 76 (R): CA 60.770 60.770 59.205 1.565 RESID 76 (R): CB 30.210 30.210 29.477 0.733 RESID 76 (R): H 8.520 8.520 8.400 0.120 RESID 77 (G): N 104.570 104.570 106.675 -2.105 RESID 77 (G): C 176.180 176.180 176.047 0.133 RESID 77 (G): CA 47.170 47.170 46.739 0.431 RESID 77 (G): H 7.620 7.620 8.494 -0.874 RESID 78 (E): N 120.270 120.270 122.890 -2.620 RESID 78 (E): HA 4.270 4.270 4.089 0.181 RESID 78 (E): C 179.030 179.030 178.843 0.187 RESID 78 (E): CA 58.870 58.870 58.950 -0.080 RESID 78 (E): CB 31.400 31.400 29.255 2.145 RESID 78 (E): H 8.100 8.100 8.353 -0.253 RESID 79 (L): N 116.000 116.000 121.079 -5.079 RESID 79 (L): HA 4.510 4.510 4.103 0.407 RESID 79 (L): C 179.630 179.630 179.645 -0.015 RESID 79 (L): CA 56.690 56.690 57.856 -1.166 RESID 79 (L): CB 44.800 44.800 41.812 2.988 RESID 79 (L): H 8.230 8.230 8.486 -0.256 RESID 80 (R): N 120.020 120.020 118.864 1.156 RESID 80 (R): HA 3.750 3.750 3.980 -0.230 RESID 80 (R): C 178.490 178.490 178.885 -0.395 RESID 80 (R): CA 62.000 62.000 60.047 1.953 RESID 80 (R): CB 31.240 31.240 29.860 1.380 RESID 80 (R): H 8.210 8.210 8.583 -0.373 RESID 81 (G): N 108.090 108.090 106.975 1.115 RESID 81 (G): C 173.540 173.540 176.017 -2.477 RESID 81 (G): CA 48.000 48.000 46.714 1.286 RESID 81 (G): H 8.890 8.890 8.287 0.603 RESID 82 (Q): C 179.540 179.540 178.076 1.464 RESID 82 (Q): CA 58.710 58.710 58.989 -0.279 RESID 82 (Q): CB 29.100 29.100 28.637 0.463 RESID 83 (R): N 118.220 118.220 119.686 -1.466 RESID 83 (R): HA 3.950 3.950 4.032 -0.082 RESID 83 (R): C 177.710 177.710 178.660 -0.950 RESID 83 (R): CA 59.900 59.900 59.991 -0.091 RESID 83 (R): CB 29.650 29.650 30.232 -0.582 RESID 83 (R): H 7.320 7.320 8.595 -1.275 RESID 84 (E): N 118.810 118.810 119.587 -0.777 RESID 84 (E): HA 3.850 3.850 4.139 -0.289 RESID 84 (E): C 178.750 178.750 178.805 -0.055 RESID 84 (E): CA 61.010 61.010 59.091 1.919 RESID 84 (E): CB 29.410 29.410 29.228 0.182 RESID 84 (E): H 8.450 8.450 8.564 -0.114 RESID 85 (A): N 122.790 122.790 123.041 -0.251 RESID 85 (A): HA 4.190 4.190 4.097 0.093 RESID 85 (A): C 180.360 180.360 179.304 1.056 RESID 85 (A): CA 55.460 55.460 55.271 0.189 RESID 85 (A): CB 18.080 18.080 18.307 -0.227 RESID 85 (A): H 8.420 8.420 8.153 0.267 RESID 86 (F): N 119.400 119.400 119.961 -0.561 RESID 86 (F): HA 4.290 4.290 4.251 0.039 RESID 86 (F): C 177.560 177.560 177.359 0.201 RESID 86 (F): CA 61.640 61.640 61.088 0.552 RESID 86 (F): CB 39.640 39.640 39.331 0.309 RESID 86 (F): H 7.490 7.490 8.358 -0.868 RESID 87 (L): N 117.470 117.470 119.761 -2.291 RESID 87 (L): HA 4.070 4.070 4.051 0.019 RESID 87 (L): C 178.880 178.880 178.531 0.349 RESID 87 (L): CA 57.960 57.960 58.018 -0.058 RESID 87 (L): CB 42.100 42.100 41.667 0.433 RESID 87 (L): H 8.010 8.010 8.746 -0.736 RESID 88 (S): N 113.770 113.770 115.437 -1.667 RESID 88 (S): HA 4.070 4.070 4.141 -0.071 RESID 88 (S): C 175.680 175.680 176.718 -1.038 RESID 88 (S): CA 63.070 63.070 62.646 0.424 RESID 88 (S): H 8.100 8.100 8.425 -0.325 RESID 89 (E): N 120.570 120.570 121.864 -1.294 RESID 89 (E): HA 3.970 3.970 4.049 -0.079 RESID 89 (E): C 178.940 178.940 178.744 0.196 RESID 89 (E): CA 59.260 59.260 59.000 0.260 RESID 89 (E): CB 29.330 29.330 29.157 0.173 RESID 89 (E): H 7.400 7.400 7.907 -0.507 RESID 90 (I): N 119.350 119.350 119.502 -0.152 RESID 90 (I): HA 3.690 3.690 3.828 -0.138 RESID 90 (I): C 177.230 177.230 178.099 -0.869 RESID 90 (I): CA 63.470 63.470 62.952 0.518 RESID 90 (I): CB 36.390 36.390 36.682 -0.292 RESID 90 (I): H 7.250 7.250 7.930 -0.680 RESID 91 (I): N 116.350 116.350 117.881 -1.531 RESID 91 (I): HA 3.400 3.400 3.775 -0.375 RESID 91 (I): C 176.690 176.690 176.903 -0.213 RESID 91 (I): CA 65.730 65.730 62.887 2.843 RESID 91 (I): CB 38.770 38.770 38.323 0.447 RESID 91 (I): H 7.860 7.860 8.116 -0.256 RESID 92 (K): N 116.000 116.000 117.715 -1.715 RESID 92 (K): HA 4.140 4.140 4.183 -0.043 RESID 92 (K): C 176.270 176.270 177.241 -0.971 RESID 92 (K): CA 57.480 57.480 57.678 -0.198 RESID 92 (K): CB 33.300 33.300 33.013 0.287 RESID 92 (K): H 7.170 7.170 7.996 -0.826 RESID 93 (S): N 114.650 114.650 114.701 -0.051 RESID 93 (S): HA 4.550 4.550 4.511 0.039 RESID 93 (S): C 173.370 173.370 173.130 0.240 RESID 93 (S): CA 57.240 57.240 58.627 -1.387 RESID 93 (S): CB 65.650 65.650 64.515 1.135 RESID 93 (S): H 7.730 7.730 7.756 -0.026 RESID 94 (D): N 121.230 121.230 118.391 2.839 RESID 94 (D): HA 4.930 4.930 4.777 0.153 RESID 94 (D): C 176.560 176.560 175.555 1.005 RESID 94 (D): CA 54.510 54.510 53.855 0.655 RESID 94 (D): CB 42.650 42.650 41.660 0.990 RESID 94 (D): H 8.280 8.280 8.469 -0.189 RESID 95 (G): N 109.310 109.310 108.540 0.770 RESID 95 (G): C 171.080 171.080 171.590 -0.510 RESID 95 (G): CA 42.770 42.770 43.431 -0.661 RESID 95 (G): H 8.160 8.160 7.752 0.408 RESID 97 (F): HA 5.140 5.140 4.606 0.534 RESID 97 (F): C 175.230 175.230 174.951 0.279 RESID 97 (F): CA 56.490 56.490 56.477 0.013 RESID 97 (F): CB 41.620 41.620 41.972 -0.352 RESID 98 (T): N 112.600 112.600 112.598 0.002 RESID 98 (T): HA 4.570 4.570 4.321 0.249 RESID 98 (T): C 176.690 176.690 173.665 3.025 RESID 98 (T): CA 60.290 60.290 60.072 0.218 RESID 98 (T): CB 71.600 71.600 72.355 -0.755 RESID 98 (T): H 8.990 8.990 8.336 0.654 RESID 99 (I): N 119.240 119.240 122.618 -3.378 RESID 99 (I): HA 3.820 3.820 3.603 0.217 RESID 99 (I): C 176.090 176.090 176.787 -0.697 RESID 99 (I): CA 60.140 60.140 63.155 -3.015 RESID 99 (I): CB 36.950 36.950 38.001 -1.051 RESID 99 (I): H 9.230 9.230 8.047 1.183 RESID 100 (L): N 119.660 119.660 119.458 0.202 RESID 100 (L): HA 4.030 4.030 3.783 0.247 RESID 100 (L): C 181.050 181.050 178.804 2.246 RESID 100 (L): CA 57.560 57.560 58.602 -1.042 RESID 100 (L): CB 40.120 40.120 40.753 -0.633 RESID 100 (L): H 7.310 7.310 8.341 -1.031 RESID 101 (Q): N 121.450 121.450 118.823 2.627 RESID 101 (Q): HA 4.250 4.250 4.295 -0.045 RESID 101 (Q): CA 59.700 59.700 58.952 0.748 RESID 101 (Q): CB 31.790 31.790 28.396 3.394 RESID 101 (Q): H 7.790 7.790 7.705 0.085 RESID 102 (L): C 178.590 178.590 179.093 -0.503 RESID 102 (L): CA 58.630 58.630 58.166 0.464 RESID 102 (L): CB 41.310 41.310 41.579 -0.269 RESID 103 (V): N 118.520 118.520 115.500 3.020 RESID 103 (V): HA 3.420 3.420 3.795 -0.375 RESID 103 (V): C 177.930 177.930 177.798 0.132 RESID 103 (V): CA 66.040 66.040 65.513 0.527 RESID 103 (V): CB 31.630 31.630 30.359 1.271 RESID 103 (V): H 8.670 8.670 8.187 0.483 RESID 104 (G): N 109.430 109.430 109.003 0.427 RESID 104 (G): C 174.600 174.600 175.460 -0.860 RESID 104 (G): CA 48.040 48.040 47.176 0.864 RESID 104 (G): H 7.880 7.880 7.933 -0.053 RESID 105 (Y): N 122.270 122.270 124.083 -1.813 RESID 105 (Y): HA 3.880 3.880 4.446 -0.566 RESID 105 (Y): C 176.310 176.310 177.176 -0.866 RESID 105 (Y): CA 64.100 64.100 60.454 3.646 RESID 105 (Y): CB 38.370 38.370 38.653 -0.283 RESID 105 (Y): H 8.170 8.170 8.299 -0.129 RESID 106 (L): N 120.100 120.100 120.538 -0.438 RESID 106 (L): HA 3.740 3.740 3.794 -0.054 RESID 106 (L): C 178.280 178.280 178.729 -0.449 RESID 106 (L): CA 58.630 58.630 58.123 0.507 RESID 106 (L): CB 42.730 42.730 41.791 0.939 RESID 106 (L): H 7.610 7.610 8.563 -0.953 RESID 107 (R): N 116.670 116.670 117.674 -1.004 RESID 107 (R): HA 3.680 3.680 3.991 -0.311 RESID 107 (R): C 179.480 179.480 178.690 0.790 RESID 107 (R): CA 59.580 59.580 58.053 1.527 RESID 107 (R): CB 31.240 31.240 29.618 1.622 RESID 107 (R): H 8.240 8.240 8.016 0.224 RESID 108 (V): N 121.970 121.970 120.480 1.490 RESID 108 (V): HA 3.400 3.400 3.730 -0.330 RESID 108 (V): C 178.440 178.440 178.480 -0.040 RESID 108 (V): CA 67.950 67.950 66.980 0.970 RESID 108 (V): CB 30.440 30.440 31.576 -1.136 RESID 108 (V): H 8.200 8.200 8.057 0.143 RESID 109 (V): N 108.940 108.940 116.277 -7.337 RESID 109 (V): HA 4.240 4.240 3.545 0.695 RESID 109 (V): C 175.070 175.070 177.354 -2.284 RESID 109 (V): CA 62.590 62.590 66.141 -3.551 RESID 109 (V): CB 29.650 29.650 30.971 -1.321 RESID 109 (V): H 7.760 7.760 7.936 -0.176 RESID 110 (D): N 124.670 124.670 120.535 4.135 RESID 110 (D): HA 4.620 4.620 4.317 0.303 RESID 110 (D): C 177.310 177.310 178.162 -0.852 RESID 110 (D): CA 59.980 59.980 58.241 1.739 RESID 110 (D): CB 44.950 44.950 41.115 3.835 RESID 110 (D): H 7.360 7.360 8.524 -1.164 RESID 111 (T): N 102.340 102.340 112.228 -9.888 RESID 111 (T): HA 5.100 5.100 4.090 1.010 RESID 111 (T): C 174.940 174.940 176.526 -1.586 RESID 111 (T): CA 60.650 60.650 65.269 -4.619 RESID 111 (T): CB 69.610 69.610 68.541 1.069 RESID 111 (T): H 6.380 6.380 7.985 -1.605 RESID 112 (D): N 119.750 119.750 123.644 -3.894 RESID 112 (D): HA 3.860 3.860 4.283 -0.423 RESID 112 (D): C 178.850 178.850 177.804 1.046 RESID 112 (D): CA 58.230 58.230 58.241 -0.011 RESID 112 (D): CB 39.400 39.400 40.882 -1.482 RESID 112 (D): H 9.050 9.050 7.977 1.073 RESID 113 (L): N 123.910 123.910 120.970 2.940 RESID 113 (L): HA 3.810 3.810 3.926 -0.116 RESID 113 (L): C 182.040 182.040 178.195 3.845 RESID 113 (L): CA 57.320 57.320 58.151 -0.831 RESID 113 (L): CB 40.750 40.750 41.487 -0.737 RESID 113 (L): H 9.710 9.710 7.866 1.844 RESID 114 (L): N 117.640 117.640 119.720 -2.080 RESID 114 (L): HA 4.110 4.110 3.941 0.169 RESID 114 (L): C 179.540 179.540 178.540 1.000 RESID 114 (L): CA 57.560 57.560 57.560 0.000 RESID 114 (L): CB 41.470 41.470 42.027 -0.557 RESID 114 (L): H 8.270 8.270 7.587 0.683 RESID 115 (L): N 116.520 116.520 114.721 1.799 RESID 115 (L): HA 4.140 4.140 4.497 -0.357 RESID 115 (L): C 173.850 173.850 176.144 -2.294 RESID 115 (L): CA 55.420 55.420 53.747 1.673 RESID 115 (L): CB 44.720 44.720 41.012 3.708 RESID 115 (L): H 8.160 8.160 7.841 0.319 RESID 116 (K): N 114.710 114.710 117.968 -3.258 RESID 116 (K): HA 3.810 3.810 3.921 -0.111 RESID 116 (K): C 176.510 176.510 175.729 0.781 RESID 116 (K): CA 57.200 57.200 57.057 0.143 RESID 116 (K): CB 29.020 29.020 29.897 -0.877 RESID 116 (K): H 7.580 7.580 8.067 -0.487 RESID 117 (V): N 119.050 119.050 118.857 0.193 RESID 117 (V): HA 3.610 3.610 4.146 -0.535 RESID 117 (V): C 175.860 175.860 175.825 0.035 RESID 117 (V): CA 63.510 63.510 60.253 3.257 RESID 117 (V): CB 32.350 32.350 33.708 -1.357 RESID 117 (V): H 7.980 7.980 8.291 -0.311 RESID 118 (D): N 126.900 126.900 122.568 4.332 RESID 118 (D): HA 4.250 4.250 4.444 -0.194 RESID 118 (D): C 177.700 177.700 176.935 0.765 RESID 118 (D): CA 56.050 56.050 55.754 0.296 RESID 118 (D): CB 42.580 42.580 40.930 1.650 RESID 118 (D): H 8.930 8.930 8.715 0.215 RESID 119 (S): N 124.790 124.790 120.183 4.607 RESID 119 (S): HA 4.070 4.070 4.289 -0.219 RESID 119 (S): C 177.220 177.220 176.307 0.913 RESID 119 (S): CA 61.640 61.640 61.795 -0.155 RESID 119 (S): CB 63.510 63.510 63.228 0.282 RESID 119 (S): H 8.560 8.560 8.704 -0.144 RESID 120 (T): N 119.880 119.880 116.971 2.909 RESID 120 (T): HA 4.190 4.190 4.164 0.026 RESID 120 (T): C 177.120 177.120 176.482 0.638 RESID 120 (T): CA 66.280 66.280 65.854 0.426 RESID 120 (T): CB 68.420 68.420 68.324 0.096 RESID 120 (T): H 8.310 8.310 8.342 -0.032 RESID 121 (K): N 122.270 122.270 122.316 -0.046 RESID 121 (K): HA 4.120 4.120 4.128 -0.008 RESID 121 (K): C 178.970 178.970 178.514 0.456 RESID 121 (K): CA 59.580 59.580 59.531 0.049 RESID 121 (K): CB 34.250 34.250 32.123 2.127 RESID 121 (K): H 7.700 7.700 8.136 -0.436 RESID 122 (V): N 120.070 120.070 120.435 -0.365 RESID 122 (V): HA 3.430 3.430 3.916 -0.486 RESID 122 (V): C 179.860 179.860 177.468 2.392 RESID 122 (V): CA 68.580 68.580 65.429 3.151 RESID 122 (V): CB 32.820 32.820 31.316 1.504 RESID 122 (V): H 7.890 7.890 8.179 -0.289 RESID 123 (D): N 122.270 122.270 120.809 1.461 RESID 123 (D): HA 4.470 4.470 4.352 0.118 RESID 123 (D): C 178.630 178.630 178.383 0.247 RESID 123 (D): CA 57.800 57.800 57.849 -0.049 RESID 123 (D): CB 42.020 42.020 41.008 1.012 RESID 123 (D): H 8.270 8.270 8.093 0.177 RESID 124 (E): N 119.600 119.600 119.172 0.428 RESID 124 (E): HA 3.970 3.970 4.007 -0.037 RESID 124 (E): C 179.920 179.920 179.064 0.856 RESID 124 (E): CA 60.060 60.060 59.204 0.856 RESID 124 (E): CB 29.970 29.970 29.366 0.603 RESID 124 (E): H 8.610 8.610 8.420 0.190 RESID 125 (A): N 120.070 120.070 122.173 -2.103 RESID 125 (A): HA 3.830 3.830 4.052 -0.222 RESID 125 (A): C 178.760 178.760 179.481 -0.721 RESID 125 (A): CA 55.380 55.380 55.038 0.341 RESID 125 (A): CB 20.140 20.140 18.405 1.735 RESID 125 (A): H 8.420 8.420 8.486 -0.066 RESID 126 (G): N 106.740 106.740 106.068 0.672 RESID 126 (G): C 175.740 175.740 175.928 -0.188 RESID 126 (G): CA 47.290 47.290 46.617 0.673 RESID 126 (G): H 8.200 8.200 8.485 -0.285 RESID 127 (K): N 120.920 120.920 122.161 -1.241 RESID 127 (K): HA 3.930 3.930 4.014 -0.084 RESID 127 (K): C 180.320 180.320 178.585 1.735 RESID 127 (K): CA 60.210 60.210 59.203 1.006 RESID 127 (K): CB 32.980 32.980 32.322 0.658 RESID 127 (K): H 8.000 8.000 8.242 -0.242 RESID 128 (K): N 118.400 118.400 119.732 -1.332 RESID 128 (K): HA 4.170 4.170 4.103 0.067 RESID 128 (K): C 180.030 180.030 179.081 0.949 RESID 128 (K): CA 58.750 58.750 59.718 -0.968 RESID 128 (K): CB 32.270 32.270 32.538 -0.268 RESID 128 (K): H 7.170 7.170 7.835 -0.665 RESID 129 (V): N 121.050 121.050 120.558 0.492 RESID 129 (V): HA 3.280 3.280 3.225 0.055 RESID 129 (V): C 177.120 177.120 177.512 -0.392 RESID 129 (V): CA 67.350 67.350 66.931 0.419 RESID 129 (V): CB 31.630 31.630 31.252 0.378 RESID 129 (V): H 7.980 7.980 7.948 0.032 RESID 130 (K): N 120.040 120.040 119.791 0.249 RESID 130 (K): HA 3.700 3.700 3.886 -0.186 RESID 130 (K): C 178.550 178.550 178.543 0.007 RESID 130 (K): CA 60.330 60.330 59.904 0.426 RESID 130 (K): CB 33.770 33.770 32.330 1.440 RESID 130 (K): H 8.910 8.910 8.488 0.422 RESID 131 (A): N 119.570 119.570 121.973 -2.403 RESID 131 (A): HA 4.220 4.220 4.061 0.159 RESID 131 (A): C 180.520 180.520 179.477 1.043 RESID 131 (A): CA 55.220 55.220 55.112 0.108 RESID 131 (A): CB 18.470 18.470 18.226 0.244 RESID 131 (A): H 7.920 7.920 8.270 -0.350 RESID 132 (Y): N 120.510 120.510 120.142 0.368 RESID 132 (Y): HA 4.460 4.460 4.163 0.297 RESID 132 (Y): C 176.510 176.510 177.762 -1.252 RESID 132 (Y): CA 61.640 61.640 62.091 -0.451 RESID 132 (Y): CB 38.690 38.690 38.852 -0.162 RESID 132 (Y): H 7.930 7.930 7.999 -0.069 RESID 133 (L): N 117.290 117.290 118.871 -1.581 RESID 133 (L): HA 3.840 3.840 3.898 -0.058 RESID 133 (L): C 178.610 178.610 179.532 -0.922 RESID 133 (L): CA 57.720 57.720 57.575 0.145 RESID 133 (L): CB 40.430 40.430 40.404 0.026 RESID 133 (L): H 8.240 8.240 8.472 -0.232 RESID 134 (E): N 119.140 119.140 119.922 -0.782 RESID 134 (E): HA 3.860 3.860 4.171 -0.311 RESID 134 (E): C 180.200 180.200 179.034 1.166 RESID 134 (E): CA 59.940 59.940 59.175 0.765 RESID 134 (E): CB 29.810 29.810 29.190 0.620 RESID 134 (E): H 8.370 8.370 8.695 -0.325 RESID 135 (K): N 121.390 121.390 119.431 1.959 RESID 135 (K): HA 4.000 4.000 4.111 -0.111 RESID 135 (K): C 179.080 179.080 178.736 0.344 RESID 135 (K): CA 59.620 59.620 58.738 0.882 RESID 135 (K): CB 32.270 32.270 32.486 -0.216 RESID 135 (K): H 7.820 7.820 7.596 0.224 RESID 136 (I): N 110.310 110.310 111.823 -1.513 RESID 136 (I): HA 4.300 4.300 4.233 0.067 RESID 136 (I): C 175.520 175.520 176.034 -0.514 RESID 136 (I): CA 62.430 62.430 62.300 0.130 RESID 136 (I): CB 37.980 37.980 38.856 -0.876 RESID 136 (I): H 7.380 7.380 7.521 -0.141 RESID 137 (G): N 106.680 106.680 107.330 -0.650 RESID 137 (G): C 174.160 174.160 173.985 0.175 RESID 137 (G): CA 45.470 45.470 44.429 1.041 RESID 137 (G): H 7.470 7.470 7.843 -0.373 RESID 138 (I): N 124.310 124.310 122.129 2.181 RESID 138 (I): HA 4.200 4.200 4.244 -0.044 RESID 138 (I): C 174.190 174.190 175.336 -1.146 RESID 138 (I): CA 59.380 59.380 59.273 0.107 RESID 138 (I): CB 37.340 37.340 37.682 -0.342 RESID 138 (I): H 8.530 8.530 8.349 0.181 RESID 139 (R): N 125.490 125.490 128.383 -2.893 RESID 139 (R): HA 4.620 4.620 4.521 0.099 RESID 139 (R): C 175.750 175.750 175.790 -0.040 RESID 139 (R): CA 54.660 54.660 55.452 -0.792 RESID 139 (R): CB 33.140 33.140 31.414 1.726 RESID 139 (R): H 8.240 8.240 8.629 -0.389 RESID 140 (G): N 104.750 104.750 109.861 -5.111 RESID 140 (G): C 172.920 172.920 172.442 0.478 RESID 140 (G): CA 45.430 45.430 44.956 0.473 RESID 140 (G): H 7.900 7.900 8.316 -0.416 RESID 141 (D): HA 4.510 4.510 4.701 -0.191 RESID 141 (D): C 175.060 175.060 175.929 -0.869 RESID 141 (D): CA 56.170 56.170 54.453 1.718 RESID 141 (D): CB 40.830 40.830 41.696 -0.866 RESID 142 (S): N 110.240 110.240 115.449 -5.209 RESID 142 (S): HA 4.740 4.740 4.730 0.010 RESID 142 (S): C 175.110 175.110 175.642 -0.532 RESID 142 (S): CA 55.700 55.700 57.480 -1.780 RESID 142 (S): CB 67.390 67.390 65.429 1.961 RESID 142 (S): H 7.560 7.560 8.086 -0.526 RESID 143 (V): N 122.950 122.950 122.754 0.196 RESID 143 (V): HA 3.730 3.730 3.791 -0.061 RESID 143 (V): C 176.230 176.230 177.285 -1.055 RESID 143 (V): CA 66.640 66.640 65.830 0.810 RESID 143 (V): CB 31.240 31.240 31.341 -0.101 RESID 143 (V): H 9.470 9.470 8.844 0.626 RESID 144 (E): N 121.390 121.390 121.209 0.181 RESID 144 (E): HA 3.640 3.640 4.178 -0.538 RESID 144 (E): C 176.880 176.880 178.606 -1.726 RESID 144 (E): CA 63.310 63.310 59.515 3.795 RESID 144 (E): CB 28.070 28.070 28.028 0.042 RESID 144 (E): H 9.640 9.640 8.926 0.714 RESID 145 (A): N 118.770 118.770 122.236 -3.466 RESID 145 (A): HA 4.260 4.260 4.263 -0.003 RESID 145 (A): C 180.350 180.350 179.554 0.796 RESID 145 (A): CA 54.780 54.780 54.279 0.501 RESID 145 (A): CB 19.190 19.190 18.034 1.156 RESID 145 (A): H 7.860 7.860 8.119 -0.259 RESID 146 (A): N 120.920 120.920 122.830 -1.910 RESID 146 (A): HA 4.140 4.140 4.029 0.111 RESID 146 (A): C 179.150 179.150 179.307 -0.157 RESID 146 (A): CA 55.260 55.260 55.287 -0.027 RESID 146 (A): CB 18.790 18.790 18.712 0.078 RESID 146 (A): H 8.110 8.110 8.418 -0.308 RESID 147 (L): N 118.810 118.810 116.588 2.222 RESID 147 (L): HA 3.880 3.880 4.064 -0.184 RESID 147 (L): C 179.080 179.080 178.474 0.606 RESID 147 (L): CA 58.390 58.390 57.881 0.509 RESID 147 (L): CB 42.260 42.260 40.983 1.277 RESID 147 (L): H 8.360 8.360 8.086 0.274 RESID 148 (D): N 121.620 121.620 120.551 1.069 RESID 148 (D): HA 4.520 4.520 4.187 0.333 RESID 148 (D): C 178.800 178.800 178.026 0.774 RESID 148 (D): CA 58.390 58.390 58.373 0.017 RESID 148 (D): CB 40.750 40.750 40.986 -0.236 RESID 148 (D): H 8.770 8.770 8.299 0.471 RESID 149 (N): N 118.630 118.630 118.348 0.282 RESID 149 (N): HA 4.570 4.570 4.485 0.085 RESID 149 (N): C 177.970 177.970 177.915 0.055 RESID 149 (N): CA 56.010 56.010 56.024 -0.014 RESID 149 (N): CB 38.610 38.610 38.534 0.076 RESID 149 (N): H 7.960 7.960 8.165 -0.205 RESID 150 (L): N 120.030 120.030 119.571 0.459 RESID 150 (L): HA 4.060 4.060 3.823 0.237 RESID 150 (L): C 177.790 177.790 179.080 -1.290 RESID 150 (L): CA 58.870 58.870 58.372 0.498 RESID 150 (L): CB 41.860 41.860 41.727 0.133 RESID 150 (L): H 8.230 8.230 8.229 0.001 RESID 151 (M): N 115.820 115.820 116.943 -1.123 RESID 151 (M): HA 4.390 4.390 4.219 0.171 RESID 151 (M): C 179.760 179.760 178.715 1.045 RESID 151 (M): CA 57.400 57.400 58.998 -1.598 RESID 151 (M): CB 31.080 31.080 32.479 -1.399 RESID 151 (M): H 8.800 8.800 8.204 0.596 RESID 152 (I): N 120.330 120.330 122.250 -1.920 RESID 152 (I): HA 3.840 3.840 3.691 0.149 RESID 152 (I): C 178.660 178.660 178.313 0.347 RESID 152 (I): CA 65.800 65.800 65.671 0.129 RESID 152 (I): CB 38.450 38.450 37.569 0.881 RESID 152 (I): H 8.540 8.540 8.501 0.039 RESID 153 (K): N 118.930 118.930 119.508 -0.578 RESID 153 (K): HA 4.200 4.200 4.058 0.142 RESID 153 (K): C 179.650 179.650 179.362 0.288 RESID 153 (K): CA 59.980 59.980 58.682 1.298 RESID 153 (K): CB 33.540 33.540 32.034 1.506 RESID 153 (K): H 7.510 7.510 8.105 -0.595 RESID 154 (V): N 119.810 119.810 120.080 -0.270 RESID 154 (V): HA 3.630 3.630 3.610 0.020 RESID 154 (V): C 178.350 178.350 178.085 0.265 RESID 154 (V): CA 67.230 67.230 66.542 0.688 RESID 154 (V): CB 32.740 32.740 31.028 1.712 RESID 154 (V): H 8.740 8.740 8.401 0.339 RESID 155 (Y): N 118.370 118.370 117.587 0.783 RESID 155 (Y): HA 4.270 4.270 4.246 0.024 RESID 155 (Y): C 178.580 178.580 178.339 0.241 RESID 155 (Y): CA 62.910 62.910 61.385 1.525 RESID 155 (Y): CB 37.980 37.980 37.302 0.678 RESID 155 (Y): H 8.520 8.520 8.555 -0.035 RESID 156 (E): N 119.900 119.900 120.758 -0.858 RESID 156 (E): HA 4.180 4.180 3.997 0.183 RESID 156 (E): C 179.270 179.270 178.076 1.194 RESID 156 (E): CA 59.380 59.380 59.655 -0.275 RESID 156 (E): CB 30.210 30.210 29.534 0.676 RESID 156 (E): H 8.250 8.250 8.303 -0.053 RESID 157 (I): N 119.510 119.510 117.741 1.769 RESID 157 (I): HA 4.080 4.080 3.879 0.201 RESID 157 (I): C 177.890 177.890 178.175 -0.285 RESID 157 (I): CA 63.310 63.310 63.596 -0.286 RESID 157 (I): CB 38.210 38.210 37.432 0.778 RESID 157 (I): H 7.630 7.630 7.782 -0.152 RESID 158 (T): N 114.240 114.240 113.703 0.537 RESID 158 (T): HA 4.130 4.130 4.170 -0.040 RESID 158 (T): C 175.530 175.530 176.048 -0.518 RESID 158 (T): CA 64.460 64.460 64.772 -0.312 RESID 158 (T): CB 69.610 69.610 69.186 0.423 RESID 158 (T): H 7.770 7.770 8.316 -0.546 RESID 159 (K): N 120.280 120.280 119.040 1.240 RESID 159 (K): HA 4.310 4.310 4.335 -0.025 RESID 159 (K): C 177.420 177.420 177.760 -0.340 RESID 159 (K): CA 57.400 57.400 56.716 0.684 RESID 159 (K): CB 33.220 33.220 33.843 -0.622 RESID 159 (K): H 7.890 7.890 8.229 -0.339 RESID 160 (G): N 107.910 107.910 107.909 0.001 RESID 160 (G): C 174.430 174.430 174.388 0.042 RESID 160 (G): CA 45.980 45.980 46.288 -0.309 RESID 160 (G): H 7.930 7.930 8.100 -0.170 RESID 161 (T): N 113.570 113.570 118.935 -5.365 RESID 161 (T): HA 4.390 4.390 4.475 -0.085 RESID 161 (T): C 174.790 174.790 174.560 0.230 RESID 161 (T): CA 61.960 61.960 62.142 -0.182 RESID 161 (T): CB 70.010 70.010 68.740 1.270 RESID 161 (T): H 7.970 7.970 7.805 0.165 RESID 162 (V): N 121.980 121.980 120.940 1.040 RESID 162 (V): HA 4.120 4.120 4.541 -0.421 RESID 162 (V): C 176.300 176.300 175.812 0.488 RESID 162 (V): CA 62.830 62.830 60.969 1.861 RESID 162 (V): CB 33.060 33.060 34.293 -1.233 RESID 162 (V): H 8.130 8.130 8.115 0.015 RESID 163 (E): N 124.140 124.140 122.240 1.900 RESID 163 (E): HA 4.310 4.310 4.367 -0.057 RESID 163 (E): C 176.870 176.870 176.254 0.616 RESID 163 (E): CA 57.080 57.080 57.523 -0.443 RESID 163 (E): CB 30.440 30.440 30.065 0.375 RESID 163 (E): H 8.490 8.490 8.842 -0.352 RESID 164 (S): N 116.800 116.800 115.342 1.458 RESID 164 (S): HA 4.430 4.430 4.786 -0.356 RESID 164 (S): C 174.940 174.940 172.907 2.033 RESID 164 (S): CA 59.070 59.070 57.732 1.338 RESID 164 (S): CB 64.220 64.220 64.626 -0.406 RESID 164 (S): H 8.300 8.300 7.886 0.414 RESID 165 (S): C 174.660 174.660 173.344 1.316 RESID 165 (S): CA 58.870 58.870 58.988 -0.118 RESID 165 (S): CB 64.060 64.060 63.901 0.159 RESID 166 (A): N 125.490 125.490 128.829 -3.339 RESID 166 (A): HA 4.350 4.350 4.609 -0.259 RESID 166 (A): C 177.780 177.780 177.950 -0.170 RESID 166 (A): CA 53.000 53.000 52.344 0.656 RESID 166 (A): CB 19.340 19.340 19.369 -0.029 RESID 166 (A): H 8.180 8.180 8.572 -0.392 RESID 167 (Q): N 118.690 118.690 119.761 -1.071 RESID 167 (Q): HA 4.340 4.340 4.147 0.193 RESID 167 (Q): C 176.680 176.680 178.111 -1.431 RESID 167 (Q): CA 56.250 56.250 57.601 -1.351 RESID 167 (Q): CB 29.650 29.650 29.372 0.279 RESID 167 (Q): H 8.170 8.170 8.085 0.085 RESID 168 (G): N 109.670 109.670 107.291 2.379 RESID 168 (G): C 174.460 174.460 174.530 -0.070 RESID 168 (G): CA 45.670 45.670 45.522 0.148 RESID 168 (G): H 8.250 8.250 8.753 -0.503 RESID 169 (T): N 112.660 112.660 118.844 -6.184 RESID 169 (T): HA 4.360 4.360 4.148 0.212 RESID 169 (T): C 174.720 174.720 172.959 1.761 RESID 169 (T): CA 62.080 62.080 63.198 -1.118 RESID 169 (T): CB 69.930 69.930 69.034 0.896 RESID 169 (T): H 8.070 8.070 7.648 0.422 RESID 170 (D): N 123.090 123.090 122.825 0.265 RESID 170 (D): HA 4.700 4.700 4.708 -0.008 RESID 170 (D): C 176.130 176.130 174.377 1.753 RESID 170 (D): CA 54.780 54.780 52.738 2.042 RESID 170 (D): CB 42.260 42.260 42.810 -0.550 RESID 170 (D): H 8.170 8.170 7.914 0.256 RESID 171 (S): N 117.110 117.110 115.235 1.875 RESID 171 (S): HA 4.430 4.430 4.774 -0.344 RESID 171 (S): C 174.770 174.770 174.849 -0.079 RESID 171 (S): CA 57.960 57.960 56.338 1.622 RESID 171 (S): CB 64.940 64.940 66.810 -1.870 RESID 171 (S): H 8.450 8.450 8.258 0.192 RESID 172 (E): N 122.970 122.970 121.777 1.193 RESID 172 (E): HA 4.030 4.030 3.969 0.061 RESID 172 (E): C 178.860 178.860 178.139 0.721 RESID 172 (E): CA 59.700 59.700 59.637 0.063 RESID 172 (E): CB 29.650 29.650 29.633 0.017 RESID 172 (E): H 8.830 8.830 8.929 -0.099 RESID 173 (E): N 119.750 119.750 119.265 0.485 RESID 173 (E): HA 3.980 3.980 4.077 -0.097 RESID 173 (E): C 178.920 178.920 178.605 0.315 RESID 173 (E): CA 60.060 60.060 58.980 1.081 RESID 173 (E): CB 29.730 29.730 29.451 0.279 RESID 173 (E): H 8.580 8.580 8.389 0.191 RESID 174 (L): N 121.860 121.860 121.283 0.577 RESID 174 (L): HA 4.180 4.180 3.977 0.203 RESID 174 (L): C 178.210 178.210 178.372 -0.162 RESID 174 (L): CA 57.880 57.880 57.774 0.106 RESID 174 (L): CB 41.150 41.150 41.692 -0.542 RESID 174 (L): H 7.920 7.920 7.369 0.551 RESID 175 (K): N 118.740 118.740 119.452 -0.712 RESID 175 (K): HA 3.780 3.780 3.902 -0.122 RESID 175 (K): C 178.700 178.700 179.244 -0.544 RESID 175 (K): CA 61.170 61.170 59.376 1.794 RESID 175 (K): CB 32.430 32.430 31.443 0.987 RESID 175 (K): H 8.340 8.340 8.597 -0.257 RESID 176 (T): N 113.820 113.820 116.137 -2.317 RESID 176 (T): HA 3.840 3.840 4.009 -0.169 RESID 176 (T): C 176.620 176.620 176.816 -0.196 RESID 176 (T): CA 66.910 66.910 66.240 0.670 RESID 176 (T): CB 69.610 69.610 68.592 1.018 RESID 176 (T): H 7.950 7.950 8.030 -0.080 RESID 177 (L): N 124.380 124.380 123.526 0.854 RESID 177 (L): HA 3.830 3.830 4.017 -0.187 RESID 177 (L): C 177.790 177.790 177.899 -0.109 RESID 177 (L): CA 57.990 57.990 58.043 -0.053 RESID 177 (L): CB 42.580 42.580 41.554 1.026 RESID 177 (L): H 7.480 7.480 8.014 -0.534 RESID 178 (L): N 117.230 117.230 119.051 -1.821 RESID 178 (L): HA 3.840 3.840 3.808 0.031 RESID 178 (L): C 179.540 179.540 179.279 0.261 RESID 178 (L): CA 58.390 58.390 57.760 0.630 RESID 178 (L): CB 42.340 42.340 41.190 1.150 RESID 178 (L): H 8.670 8.670 8.492 0.178 RESID 179 (L): N 119.230 119.230 121.268 -2.038 RESID 179 (L): HA 4.080 4.080 4.008 0.072 RESID 179 (L): C 179.310 179.310 178.969 0.341 RESID 179 (L): CA 58.390 58.390 58.171 0.219 RESID 179 (L): CB 42.020 42.020 40.752 1.268 RESID 179 (L): H 7.940 7.940 8.602 -0.662 RESID 180 (K): N 121.910 121.910 120.414 1.496 RESID 180 (K): HA 4.190 4.190 4.047 0.143 RESID 180 (K): C 178.740 178.740 179.403 -0.663 RESID 180 (K): CA 59.180 59.180 59.924 -0.744 RESID 180 (K): CB 31.870 31.870 32.370 -0.500 RESID 180 (K): H 7.420 7.420 7.986 -0.566 RESID 181 (F): N 118.220 118.220 119.069 -0.849 RESID 181 (F): HA 4.750 4.750 4.257 0.493 RESID 181 (F): C 178.520 178.520 178.070 0.450 RESID 181 (F): CA 57.080 57.080 60.202 -3.122 RESID 181 (F): CB 37.980 37.980 38.325 -0.345 RESID 181 (F): H 9.000 9.000 8.703 0.297 RESID 182 (S): N 113.300 113.300 114.592 -1.292 RESID 182 (S): HA 3.930 3.930 4.069 -0.139 RESID 182 (S): C 177.080 177.080 176.794 0.286 RESID 182 (S): CA 62.000 62.000 62.067 -0.067 RESID 182 (S): CB 63.510 63.510 62.967 0.543 RESID 182 (S): H 8.620 8.620 8.746 -0.126 RESID 183 (E): N 121.540 121.540 121.304 0.236 RESID 183 (E): HA 4.070 4.070 3.977 0.093 RESID 183 (E): C 179.860 179.860 178.459 1.401 RESID 183 (E): CA 59.780 59.780 59.451 0.329 RESID 183 (E): CB 29.890 29.890 29.706 0.184 RESID 183 (E): H 8.250 8.250 8.488 -0.238 RESID 184 (D): N 121.740 121.740 120.664 1.076 RESID 184 (D): HA 4.510 4.510 4.402 0.108 RESID 184 (D): C 179.570 179.570 178.244 1.326 RESID 184 (D): CA 57.560 57.560 57.459 0.101 RESID 184 (D): CB 40.990 40.990 40.898 0.092 RESID 184 (D): H 8.840 8.840 8.339 0.501 RESID 185 (L): N 121.420 121.420 120.986 0.434 RESID 185 (L): HA 4.130 4.130 3.972 0.158 RESID 185 (L): C 178.840 178.840 178.596 0.244 RESID 185 (L): CA 58.230 58.230 58.211 0.019 RESID 185 (L): CB 42.650 42.650 42.034 0.616 RESID 185 (L): H 8.350 8.350 8.365 -0.015 RESID 186 (K): N 119.640 119.640 118.093 1.547 RESID 186 (K): HA 4.120 4.120 3.818 0.302 RESID 186 (K): C 178.820 178.820 178.951 -0.131 RESID 186 (K): CA 59.740 59.740 59.772 -0.032 RESID 186 (K): CB 32.510 32.510 32.109 0.401 RESID 186 (K): H 8.220 8.220 8.438 -0.218 RESID 187 (A): N 120.160 120.160 122.497 -2.337 RESID 187 (A): HA 4.160 4.160 4.063 0.097 RESID 187 (A): C 180.450 180.450 179.831 0.619 RESID 187 (A): CA 55.140 55.140 55.365 -0.226 RESID 187 (A): CB 18.470 18.470 18.062 0.408 RESID 187 (A): H 8.010 8.010 8.122 -0.112 RESID 188 (E): N 117.930 117.930 117.727 0.203 RESID 188 (E): HA 4.180 4.180 4.065 0.115 RESID 188 (E): C 178.780 178.780 179.130 -0.350 RESID 188 (E): CA 58.830 58.830 58.965 -0.134 RESID 188 (E): CB 29.970 29.970 29.080 0.890 RESID 188 (E): H 7.640 7.640 8.139 -0.499 RESID 189 (Q): N 117.230 117.230 120.490 -3.260 RESID 189 (Q): HA 4.230 4.230 3.464 0.766 RESID 189 (Q): C 179.190 179.190 177.900 1.290 RESID 189 (Q): CA 59.740 59.740 58.982 0.758 RESID 189 (Q): CB 29.650 29.650 28.567 1.083 RESID 189 (Q): H 8.280 8.280 8.256 0.024 RESID 190 (E): N 118.340 118.340 119.554 -1.214 RESID 190 (E): HA 4.120 4.120 4.054 0.066 RESID 190 (E): C 178.210 178.210 179.176 -0.966 RESID 190 (E): CA 58.750 58.750 58.846 -0.096 RESID 190 (E): CB 29.970 29.970 29.218 0.752 RESID 190 (E): H 8.250 8.250 7.992 0.258 RESID 191 (L): N 118.930 118.930 120.612 -1.682 RESID 191 (L): HA 4.090 4.090 4.224 -0.134 RESID 191 (L): C 178.500 178.500 179.267 -0.767 RESID 191 (L): CA 57.000 57.000 58.048 -1.048 RESID 191 (L): CB 42.500 42.500 41.818 0.682 RESID 191 (L): H 7.530 7.530 8.204 -0.674 RESID 192 (H): N 115.650 115.650 118.729 -3.079 RESID 192 (H): HA 4.720 4.720 4.320 0.400 RESID 192 (H): C 176.090 176.090 177.519 -1.429 RESID 192 (H): CA 56.690 56.690 60.138 -3.448 RESID 192 (H): CB 30.760 30.760 29.988 0.773 RESID 192 (H): H 7.450 7.450 8.328 -0.878 RESID 193 (S): N 115.480 115.480 116.117 -0.637 RESID 193 (S): HA 4.310 4.310 4.330 -0.020 RESID 193 (S): CA 60.180 60.180 62.116 -1.936 RESID 193 (S): CB 64.060 64.060 62.739 1.321 RESID 193 (S): H 8.020 8.020 8.204 -0.184 RESID 194 (E): C 177.410 177.410 179.157 -1.747 RESID 194 (E): CA 57.840 57.840 59.010 -1.170 RESID 194 (E): CB 29.890 29.890 29.641 0.249 RESID 195 (A): N 122.910 122.910 123.288 -0.378 RESID 195 (A): HA 4.190 4.190 3.940 0.250 RESID 195 (A): C 178.610 178.610 179.147 -0.537 RESID 195 (A): CA 53.790 53.790 55.070 -1.280 RESID 195 (A): CB 19.260 19.260 18.494 0.766 RESID 195 (A): H 8.020 8.020 8.261 -0.241 RESID 196 (K): N 117.770 117.770 114.667 3.103 RESID 196 (K): HA 4.260 4.260 4.474 -0.214 RESID 196 (K): C 177.400 177.400 176.211 1.189 RESID 196 (K): CA 57.000 57.000 54.759 2.241 RESID 196 (K): CB 32.740 32.740 33.006 -0.266 RESID 196 (K): H 7.990 7.990 8.006 -0.016 RESID 197 (G): N 109.010 109.010 108.594 0.416 RESID 197 (G): C 175.770 175.770 175.595 0.175 RESID 197 (G): CA 46.100 46.100 44.965 1.135 RESID 197 (G): H 8.220 8.220 7.553 0.667 RESID 198 (G): N 109.150 109.150 112.610 -3.460 RESID 198 (G): C 174.760 174.760 175.336 -0.576 RESID 198 (G): CA 46.930 46.930 47.189 -0.259 RESID 198 (G): H 8.210 8.210 8.709 -0.499 RESID 199 (E): N 121.560 121.560 121.149 0.411 RESID 199 (E): HA 4.020 4.020 3.967 0.053 RESID 199 (E): C 178.500 178.500 178.307 0.193 RESID 199 (E): CA 59.900 59.900 59.623 0.277 RESID 199 (E): CB 29.570 29.570 29.375 0.195 RESID 199 (E): H 8.510 8.510 8.756 -0.246 RESID 200 (A): N 122.390 122.390 122.132 0.258 RESID 200 (A): HA 4.200 4.200 4.164 0.036 RESID 200 (A): C 180.360 180.360 179.866 0.494 RESID 200 (A): CA 54.780 54.780 54.745 0.035 RESID 200 (A): CB 18.390 18.390 18.108 0.282 RESID 200 (A): H 8.190 8.190 7.412 0.778 RESID 201 (L): N 120.800 120.800 120.841 -0.041 RESID 201 (L): HA 4.210 4.210 4.037 0.173 RESID 201 (L): C 179.270 179.270 178.520 0.750 RESID 201 (L): CA 57.680 57.680 58.053 -0.373 RESID 201 (L): CB 42.180 42.180 41.946 0.234 RESID 201 (L): H 7.720 7.720 8.402 -0.682 RESID 202 (L): N 120.680 120.680 119.861 0.819 RESID 202 (L): HA 3.980 3.980 3.872 0.108 RESID 202 (L): C 179.030 179.030 178.776 0.254 RESID 202 (L): CA 58.430 58.430 58.253 0.177 RESID 202 (L): CB 41.620 41.620 40.414 1.206 RESID 202 (L): H 8.470 8.470 8.719 -0.249 RESID 203 (S): N 113.290 113.290 114.428 -1.138 RESID 203 (S): HA 4.180 4.180 4.057 0.123 RESID 203 (S): C 177.300 177.300 176.971 0.329 RESID 203 (S): CA 62.080 62.080 62.184 -0.104 RESID 203 (S): CB 63.030 63.030 62.742 0.288 RESID 203 (S): H 8.210 8.210 8.310 -0.100 RESID 204 (S): N 117.500 117.500 118.035 -0.535 RESID 204 (S): HA 4.050 4.050 4.100 -0.050 RESID 204 (S): C 177.570 177.570 176.574 0.996 RESID 204 (S): CA 61.880 61.880 61.539 0.341 RESID 204 (S): CB 63.510 63.510 62.962 0.548 RESID 204 (S): H 7.730 7.730 7.953 -0.223 RESID 205 (M): N 122.500 122.500 121.944 0.556 RESID 205 (M): HA 4.140 4.140 4.046 0.094 RESID 205 (M): C 177.680 177.680 178.614 -0.934 RESID 205 (M): CA 60.140 60.140 59.347 0.793 RESID 205 (M): CB 33.460 33.460 32.528 0.932 RESID 205 (M): H 8.170 8.170 8.649 -0.479 RESID 206 (K): N 121.410 121.410 118.955 2.455 RESID 206 (K): HA 3.750 3.750 3.978 -0.228 RESID 206 (K): C 178.780 178.780 179.251 -0.471 RESID 206 (K): CA 60.330 60.330 59.432 0.898 RESID 206 (K): CB 32.270 32.270 32.216 0.054 RESID 206 (K): H 8.810 8.810 8.158 0.652 RESID 207 (T): N 116.580 116.580 117.121 -0.541 RESID 207 (T): HA 4.060 4.060 3.925 0.135 RESID 207 (T): C 176.730 176.730 176.819 -0.089 RESID 207 (T): CA 67.150 67.150 66.734 0.417 RESID 207 (T): CB 69.220 69.220 68.671 0.549 RESID 207 (T): H 7.930 7.930 8.047 -0.117 RESID 208 (Q): N 121.390 121.390 121.022 0.368 RESID 208 (Q): HA 4.060 4.060 4.043 0.017 RESID 208 (Q): C 178.550 178.550 177.957 0.593 RESID 208 (Q): CA 59.300 59.300 58.540 0.760 RESID 208 (Q): CB 28.860 28.860 28.195 0.665 RESID 208 (Q): H 7.600 7.600 8.413 -0.813 RESID 209 (H): N 122.360 122.360 119.308 3.052 RESID 209 (H): HA 3.830 3.830 4.180 -0.350 RESID 209 (H): C 176.390 176.390 177.350 -0.960 RESID 209 (H): CA 61.720 61.720 60.140 1.580 RESID 209 (H): CB 29.100 29.100 30.052 -0.952 RESID 209 (H): H 8.980 8.980 8.182 0.798 RESID 210 (D): N 120.740 120.740 119.401 1.339 RESID 210 (D): HA 4.350 4.350 4.303 0.047 RESID 210 (D): C 179.490 179.490 178.615 0.875 RESID 210 (D): CA 57.920 57.920 57.939 -0.019 RESID 210 (D): CB 40.590 40.590 40.921 -0.331 RESID 210 (D): H 8.770 8.770 8.452 0.318 RESID 211 (E): N 119.010 119.010 121.166 -2.156 RESID 211 (E): HA 3.970 3.970 4.062 -0.092 RESID 211 (E): C 179.070 179.070 179.004 0.066 RESID 211 (E): CA 59.300 59.300 58.794 0.506 RESID 211 (E): CB 29.490 29.490 29.342 0.148 RESID 211 (E): H 7.850 7.850 8.086 -0.236 RESID 212 (L): N 122.500 122.500 119.867 2.633 RESID 212 (L): HA 4.070 4.070 3.993 0.077 RESID 212 (L): C 179.340 179.340 178.975 0.365 RESID 212 (L): CA 58.390 58.390 58.036 0.354 RESID 212 (L): CB 42.180 42.180 40.814 1.366 RESID 212 (L): H 8.070 8.070 8.343 -0.273 RESID 213 (L): N 118.110 118.110 119.463 -1.353 RESID 213 (L): HA 4.200 4.200 3.537 0.663 RESID 213 (L): C 179.610 179.610 178.619 0.991 RESID 213 (L): CA 58.750 58.750 57.590 1.160 RESID 213 (L): CB 41.230 41.230 41.469 -0.239 RESID 213 (L): H 8.370 8.370 8.062 0.308 RESID 214 (K): N 117.290 117.290 119.763 -2.473 RESID 214 (K): HA 3.830 3.830 3.831 -0.001 RESID 214 (K): C 179.900 179.900 178.722 1.178 RESID 214 (K): CA 60.330 60.330 60.043 0.287 RESID 214 (K): CB 32.350 32.350 32.225 0.125 RESID 214 (K): H 7.560 7.560 8.228 -0.668 RESID 215 (K): N 120.330 120.330 119.378 0.952 RESID 215 (K): HA 4.020 4.020 4.071 -0.051 RESID 215 (K): C 180.550 180.550 179.438 1.112 RESID 215 (K): CA 60.100 60.100 59.324 0.776 RESID 215 (K): CB 32.740 32.740 32.119 0.621 RESID 215 (K): H 7.830 7.830 7.830 -0.000 RESID 216 (F): N 117.370 117.370 117.394 -0.024 RESID 216 (F): HA 4.080 4.080 4.187 -0.107 RESID 216 (F): C 178.200 178.200 177.269 0.931 RESID 216 (F): CA 62.120 62.120 60.165 1.955 RESID 216 (F): CB 39.720 39.720 38.096 1.624 RESID 216 (F): H 8.010 8.010 8.337 -0.327 RESID 217 (A): N 118.990 118.990 120.836 -1.846 RESID 217 (A): HA 4.110 4.110 4.149 -0.039 RESID 217 (A): C 177.330 177.330 178.112 -0.782 RESID 217 (A): CA 53.750 53.750 53.554 0.196 RESID 217 (A): CB 17.600 17.600 18.741 -1.141 RESID 217 (A): H 7.720 7.720 7.834 -0.114 RESID 218 (A): N 118.690 118.690 120.284 -1.594 RESID 218 (A): HA 4.360 4.360 4.320 0.040 RESID 218 (A): C 177.930 177.930 177.964 -0.034 RESID 218 (A): CA 52.090 52.090 53.070 -0.980 RESID 218 (A): CB 19.740 19.740 19.484 0.256 RESID 218 (A): H 7.280 7.280 7.668 -0.388 RESID 219 (L): N 119.980 119.980 120.730 -0.750 RESID 219 (L): HA 4.270 4.270 4.319 -0.049 RESID 219 (L): C 176.150 176.150 175.087 1.063 RESID 219 (L): CA 56.170 56.170 55.513 0.657 RESID 219 (L): CB 42.810 42.810 43.299 -0.489 RESID 219 (L): H 7.050 7.050 7.669 -0.619 RESID 220 (T): N 112.070 112.070 116.251 -4.181 RESID 220 (T): HA 4.700 4.700 4.908 -0.208 RESID 220 (T): C 173.400 173.400 173.265 0.135 RESID 220 (T): CA 58.190 58.190 57.935 0.255 RESID 220 (T): CB 70.960 70.960 69.789 1.171 RESID 220 (T): H 8.040 8.040 8.052 -0.012 RESID 221 (P): HA 4.710 4.710 4.517 0.193 RESID 221 (P): C 176.720 176.720 176.916 -0.196 RESID 221 (P): CA 62.910 62.910 62.383 0.527 RESID 221 (P): CB 34.250 34.250 32.532 1.718 RESID 222 (T): N 120.460 120.460 119.093 1.367 RESID 222 (T): HA 4.250 4.250 4.404 -0.154 RESID 222 (T): C 175.190 175.190 175.022 0.168 RESID 222 (T): CA 64.650 64.650 62.413 2.237 RESID 222 (T): CB 70.410 70.410 67.399 3.011 RESID 222 (T): H 8.530 8.530 8.440 0.090 RESID 223 (F): N 122.260 122.260 123.737 -1.477 RESID 223 (F): HA 4.990 4.990 4.554 0.436 RESID 223 (F): C 172.560 172.560 175.389 -2.829 RESID 223 (F): CA 56.770 56.770 58.351 -1.581 RESID 223 (F): CB 40.590 40.590 38.623 1.967 RESID 223 (F): H 8.950 8.950 7.788 1.162 RESID 224 (L): N 123.440 123.440 119.992 3.448 RESID 224 (L): HA 4.670 4.670 4.451 0.219 RESID 224 (L): C 175.090 175.090 176.471 -1.381 RESID 224 (L): CA 54.030 54.030 53.920 0.110 RESID 224 (L): CB 46.300 46.300 42.855 3.445 RESID 224 (L): H 7.210 7.210 7.104 0.106 RESID 225 (T): N 113.010 113.010 113.053 -0.043 RESID 225 (T): HA 4.790 4.790 4.552 0.238 RESID 225 (T): C 176.130 176.130 173.928 2.202 RESID 225 (T): CA 59.860 59.860 61.185 -1.325 RESID 225 (T): CB 72.860 72.860 70.884 1.976 RESID 225 (T): H 9.200 9.200 8.018 1.182 RESID 226 (S): N 115.350 115.350 117.407 -2.057 RESID 226 (S): C 177.410 177.410 176.083 1.327 RESID 226 (S): CA 57.400 57.400 58.575 -1.175 RESID 226 (S): CB 66.200 66.200 63.786 2.414 RESID 226 (S): H 8.830 8.830 8.547 0.283 RESID 227 (E): N 121.200 121.200 120.402 0.798 RESID 227 (E): HA 4.020 4.020 3.863 0.157 RESID 227 (E): C 177.680 177.680 177.361 0.319 RESID 227 (E): CA 59.500 59.500 58.969 0.531 RESID 227 (E): CB 29.570 29.570 28.852 0.718 RESID 227 (E): H 8.320 8.320 8.849 -0.529 RESID 228 (D): N 115.350 115.350 118.766 -3.416 RESID 228 (D): HA 4.550 4.550 4.434 0.116 RESID 228 (D): C 177.640 177.640 177.918 -0.278 RESID 228 (D): CA 57.400 57.400 56.641 0.759 RESID 228 (D): CB 43.050 43.050 40.833 2.217 RESID 228 (D): H 7.570 7.570 8.195 -0.625 RESID 229 (I): N 108.150 108.150 113.837 -5.687 RESID 229 (I): HA 4.510 4.510 4.432 0.078 RESID 229 (I): C 173.130 173.130 176.898 -3.768 RESID 229 (I): CA 61.290 61.290 62.228 -0.938 RESID 229 (I): CB 39.400 39.400 39.185 0.215 RESID 229 (I): H 7.190 7.190 7.851 -0.661 RESID 230 (S): N 115.290 115.290 117.549 -2.259 RESID 230 (S): HA 4.760 4.760 4.262 0.498 RESID 230 (S): C 176.060 176.060 174.899 1.161 RESID 230 (S): CA 57.920 57.920 56.538 1.381 RESID 230 (S): CB 66.120 66.120 61.162 4.958 RESID 230 (S): H 7.460 7.460 8.094 -0.634 RESID 231 (G): C 173.260 173.260 173.002 0.258 RESID 231 (G): CA 45.550 45.550 44.790 0.760 RESID 232 (Y): N 115.290 115.290 117.678 -2.388 RESID 232 (Y): HA 4.700 4.700 4.766 -0.066 RESID 232 (Y): C 172.820 172.820 173.519 -0.699 RESID 232 (Y): CA 55.100 55.100 56.133 -1.033 RESID 232 (Y): CB 39.800 39.800 39.324 0.476 RESID 232 (Y): H 7.370 7.370 7.586 -0.216 RESID 233 (L): N 120.980 120.980 122.449 -1.469 RESID 233 (L): HA 4.430 4.430 4.523 -0.093 RESID 233 (L): C 176.360 176.360 177.540 -1.180 RESID 233 (L): CA 55.660 55.660 54.159 1.501 RESID 233 (L): CB 40.430 40.430 41.358 -0.927 RESID 233 (L): H 8.830 8.830 8.928 -0.098 RESID 234 (T): N 116.170 116.170 116.255 -0.085 RESID 234 (T): HA 4.010 4.010 3.491 0.519 RESID 234 (T): C 173.070 173.070 174.042 -0.972 RESID 234 (T): CA 62.910 62.910 63.968 -1.058 RESID 234 (T): CB 70.170 70.170 68.704 1.466 RESID 234 (T): H 8.050 8.050 7.885 0.165 RESID 235 (V): N 117.640 117.640 115.814 1.826 RESID 235 (V): HA 4.210 4.210 4.312 -0.102 RESID 235 (V): C 172.330 172.330 174.212 -1.882 RESID 235 (V): CA 58.750 58.750 57.491 1.259 RESID 235 (V): CB 35.880 35.880 31.219 4.661 RESID 235 (V): H 7.160 7.160 7.420 -0.260 RESID 236 (P): HA 4.190 4.190 4.547 -0.357 RESID 236 (P): C 173.710 173.710 175.730 -2.020 RESID 236 (P): CA 62.830 62.830 61.631 1.199 RESID 236 (P): CB 32.270 32.270 32.868 -0.598 RESID 237 (E): N 113.540 113.540 118.222 -4.682 RESID 237 (E): HA 4.380 4.380 4.024 0.356 RESID 237 (E): C 176.690 176.690 178.550 -1.860 RESID 237 (E): CA 53.750 53.750 56.031 -2.281 RESID 237 (E): CB 33.220 33.220 30.636 2.584 RESID 237 (E): H 7.930 7.930 8.183 -0.253 RESID 238 (Y): N 119.400 119.400 121.491 -2.091 RESID 238 (Y): HA 4.000 4.000 4.021 -0.021 RESID 238 (Y): C 177.610 177.610 176.961 0.649 RESID 238 (Y): CA 62.630 62.630 60.640 1.990 RESID 238 (Y): CB 37.740 37.740 38.305 -0.565 RESID 238 (Y): H 8.490 8.490 8.669 -0.179 RESID 239 (G): N 104.160 104.160 103.720 0.440 RESID 239 (G): C 173.350 173.350 173.309 0.041 RESID 239 (G): CA 45.270 45.270 44.625 0.645 RESID 239 (G): H 7.960 7.960 7.939 0.021 RESID 240 (A): N 121.860 121.860 123.983 -2.123 RESID 240 (A): HA 4.170 4.170 4.771 -0.601 RESID 240 (A): C 172.160 172.160 174.754 -2.594 RESID 240 (A): CA 50.110 50.110 49.059 1.051 RESID 240 (A): CB 20.930 20.930 20.165 0.765 RESID 240 (A): H 6.910 6.910 7.951 -1.041 RESID 241 (P): HA 4.550 4.550 4.001 0.549 RESID 241 (P): C 176.610 176.610 175.607 1.003 RESID 241 (P): CA 61.520 61.520 62.553 -1.033 RESID 241 (P): CB 33.300 33.300 31.550 1.750 RESID 242 (M): N 114.000 114.000 123.903 -9.903 RESID 242 (M): HA 4.390 4.390 4.540 -0.150 RESID 242 (M): C 173.960 173.960 174.950 -0.990 RESID 242 (M): CA 54.660 54.660 54.706 -0.047 RESID 242 (M): CB 34.170 34.170 34.961 -0.791 RESID 242 (M): H 8.040 8.040 8.259 -0.219 RESID 243 (N): N 119.570 119.570 120.995 -1.425 RESID 243 (N): HA 4.940 4.940 4.770 0.170 RESID 243 (N): C 174.320 174.320 175.351 -1.031 RESID 243 (N): CA 53.080 53.080 52.782 0.298 RESID 243 (N): CB 38.850 38.850 38.558 0.292 RESID 243 (N): H 7.960 7.960 8.646 -0.686 RESID 244 (A): N 132.250 132.250 129.331 2.919 RESID 244 (A): C 181.580 181.580 178.352 3.228 RESID 244 (A): CA 55.770 55.770 55.054 0.716 RESID 244 (A): CB 19.030 19.030 18.743 0.287 RESID 244 (A): H 12.110 12.110 8.664 3.446 RESID 245 (A): N 125.780 125.780 121.302 4.478 RESID 245 (A): HA 3.870 3.870 3.983 -0.113 RESID 245 (A): C 180.640 180.640 179.381 1.259 RESID 245 (A): CA 55.660 55.660 55.040 0.620 RESID 245 (A): CB 17.840 17.840 17.856 -0.016 RESID 245 (A): H 10.240 10.240 8.518 1.722 RESID 246 (K): N 119.810 119.810 118.725 1.085 RESID 246 (K): HA 3.830 3.830 4.013 -0.183 RESID 246 (K): C 180.500 180.500 178.309 2.191 RESID 246 (K): CA 59.900 59.900 59.160 0.740 RESID 246 (K): CB 31.320 31.320 32.177 -0.857 RESID 246 (K): H 8.470 8.470 7.651 0.819 RESID 247 (W): N 121.170 121.170 121.466 -0.296 RESID 247 (W): HA 4.620 4.620 4.395 0.225 RESID 247 (W): C 176.510 176.510 177.941 -1.431 RESID 247 (W): CA 59.820 59.820 59.893 -0.073 RESID 247 (W): CB 29.570 29.570 29.741 -0.171 RESID 247 (W): H 8.330 8.330 8.387 -0.057 RESID 248 (A): N 119.130 119.130 120.420 -1.290 RESID 248 (A): HA 4.540 4.540 3.863 0.677 RESID 248 (A): C 182.110 182.110 179.901 2.209 RESID 248 (A): CA 54.190 54.190 55.390 -1.200 RESID 248 (A): CB 18.710 18.710 18.131 0.579 RESID 248 (A): H 7.990 7.990 8.358 -0.368 RESID 249 (K): N 116.000 116.000 118.966 -2.966 RESID 249 (K): HA 3.970 3.970 4.077 -0.107 RESID 249 (K): C 179.380 179.380 179.237 0.143 RESID 249 (K): CA 58.710 58.710 58.836 -0.126 RESID 249 (K): CB 32.510 32.510 31.988 0.522 RESID 249 (K): H 6.900 6.900 7.970 -1.070 RESID 250 (V): N 122.270 122.270 115.509 6.761 RESID 250 (V): HA 3.340 3.340 3.977 -0.637 RESID 250 (V): C 178.160 178.160 178.152 0.008 RESID 250 (V): CA 66.760 66.760 65.832 0.928 RESID 250 (V): CB 30.840 30.840 30.612 0.228 RESID 250 (V): H 7.050 7.050 8.109 -1.059 RESID 251 (E): N 120.520 120.520 121.051 -0.531 RESID 251 (E): HA 3.180 3.180 3.988 -0.808 RESID 251 (E): C 179.480 179.480 178.875 0.605 RESID 251 (E): CA 60.690 60.690 59.189 1.501 RESID 251 (E): CB 28.070 28.070 28.711 -0.641 RESID 251 (E): H 8.020 8.020 8.653 -0.633 RESID 252 (G): N 102.930 102.930 107.394 -4.464 RESID 252 (G): C 176.920 176.920 176.527 0.393 RESID 252 (G): CA 47.410 47.410 47.207 0.203 RESID 252 (G): H 7.830 7.830 8.162 -0.332 RESID 253 (M): N 123.200 123.200 121.884 1.316 RESID 253 (M): HA 4.250 4.250 4.022 0.228 RESID 253 (M): C 179.370 179.370 178.385 0.985 RESID 253 (M): CA 59.300 59.300 59.362 -0.062 RESID 253 (M): CB 33.930 33.930 32.580 1.350 RESID 253 (M): H 7.890 7.890 7.853 0.037 RESID 254 (I): N 120.150 120.150 119.766 0.384 RESID 254 (I): HA 3.560 3.560 3.562 -0.002 RESID 254 (I): C 177.250 177.250 178.078 -0.828 RESID 254 (I): CA 66.520 66.520 65.703 0.817 RESID 254 (I): CB 38.290 38.290 37.669 0.622 RESID 254 (I): H 8.260 8.260 8.629 -0.369 RESID 255 (H): N 119.810 119.810 118.929 0.881 RESID 255 (H): HA 4.000 4.000 4.240 -0.240 RESID 255 (H): C 176.460 176.460 177.538 -1.078 RESID 255 (H): CA 60.330 60.330 59.895 0.435 RESID 255 (H): CB 31.630 31.630 29.747 1.883 RESID 255 (H): H 8.900 8.900 8.873 0.027 RESID 256 (G): N 103.160 103.160 106.805 -3.645 RESID 256 (G): C 176.320 176.320 176.202 0.118 RESID 256 (G): CA 46.890 46.890 46.750 0.140 RESID 256 (G): H 8.030 8.030 8.198 -0.168 RESID 257 (K): N 119.510 119.510 121.438 -1.928 RESID 257 (K): HA 4.000 4.000 3.938 0.062 RESID 257 (K): C 178.660 178.660 178.300 0.360 RESID 257 (K): CA 56.490 56.490 57.084 -0.594 RESID 257 (K): CB 31.550 31.550 31.642 -0.092 RESID 257 (K): H 7.120 7.120 7.784 -0.664 RESID 258 (L): N 120.570 120.570 119.486 1.084 RESID 258 (L): HA 3.930 3.930 3.872 0.058 RESID 258 (L): C 177.230 177.230 177.751 -0.521 RESID 258 (L): CA 57.520 57.520 57.597 -0.077 RESID 258 (L): CB 42.970 42.970 42.044 0.926 RESID 258 (L): H 8.060 8.060 8.217 -0.157 RESID 259 (E): N 114.590 114.590 114.551 0.039 RESID 259 (E): HA 4.280 4.280 4.218 0.062 RESID 259 (E): C 176.230 176.230 176.922 -0.692 RESID 259 (E): CA 55.340 55.340 57.049 -1.709 RESID 259 (E): CB 29.330 29.330 30.179 -0.849 RESID 259 (E): H 7.330 7.330 7.821 -0.491 RESID 260 (S): N 115.240 115.240 114.605 0.635 RESID 260 (S): HA 4.490 4.490 4.661 -0.171 RESID 260 (S): C 173.770 173.770 173.299 0.471 RESID 260 (S): CA 58.350 58.350 58.115 0.235 RESID 260 (S): CB 65.090 65.090 64.219 0.871 RESID 260 (S): H 7.130 7.130 7.591 -0.461 RESID 261 (S): C 174.600 174.600 174.067 0.533 RESID 261 (S): CA 59.980 59.980 58.132 1.848 RESID 261 (S): CB 63.750 63.750 63.895 -0.145 RESID 262 (E): N 121.800 121.800 119.473 2.327 RESID 262 (E): HA 4.470 4.470 3.980 0.490 RESID 262 (E): C 174.650 174.650 174.996 -0.346 RESID 262 (E): CA 55.620 55.620 57.190 -1.570 RESID 262 (E): CB 30.210 30.210 28.267 1.943 RESID 262 (E): H 7.840 7.840 8.353 -0.513 RESID 263 (V): N 124.080 124.080 123.738 0.342 RESID 263 (V): HA 4.250 4.250 4.146 0.104 RESID 263 (V): C 174.460 174.460 174.834 -0.374 RESID 263 (V): CA 59.820 59.820 60.797 -0.977 RESID 263 (V): CB 33.620 33.620 32.630 0.990 RESID 263 (V): H 8.020 8.020 8.232 -0.212 RESID 264 (P): HA 4.520 4.520 4.559 -0.039 RESID 266 (N): C 176.490 176.490 177.267 -0.777 RESID 266 (N): CA 54.780 54.780 55.967 -1.187 RESID 266 (N): CB 38.060 38.060 37.592 0.468 RESID 267 (L): N 120.680 120.680 121.139 -0.459 RESID 267 (L): HA 4.010 4.010 3.932 0.078 RESID 267 (L): C 178.050 178.050 178.356 -0.306 RESID 267 (L): CA 58.830 58.830 58.081 0.749 RESID 267 (L): CB 42.340 42.340 41.661 0.679 RESID 267 (L): H 7.660 7.660 7.987 -0.327 RESID 268 (K): N 116.740 116.740 118.847 -2.107 RESID 268 (K): HA 3.730 3.730 3.948 -0.218 RESID 268 (K): C 178.520 178.520 178.527 -0.007 RESID 268 (K): CA 61.800 61.800 59.757 2.043 RESID 268 (K): CB 32.110 32.110 32.168 -0.058 RESID 268 (K): H 8.280 8.280 8.185 0.095 RESID 269 (A): N 121.270 121.270 121.948 -0.678 RESID 269 (A): HA 4.240 4.240 4.147 0.093 RESID 269 (A): C 180.890 180.890 180.055 0.835 RESID 269 (A): CA 55.180 55.180 55.070 0.110 RESID 269 (A): CB 18.470 18.470 18.278 0.192 RESID 269 (A): H 7.710 7.710 8.277 -0.567 RESID 270 (L): N 119.980 119.980 119.412 0.568 RESID 270 (L): HA 4.090 4.090 4.051 0.039 RESID 270 (L): C 179.330 179.330 179.626 -0.296 RESID 270 (L): CA 58.070 58.070 57.893 0.177 RESID 270 (L): CB 42.420 42.420 41.731 0.689 RESID 270 (L): H 7.750 7.750 8.479 -0.729 RESID 271 (V): N 118.450 118.450 119.513 -1.063 RESID 271 (V): HA 3.830 3.830 3.788 0.042 RESID 271 (V): C 177.110 177.110 177.847 -0.737 RESID 271 (V): CA 67.710 67.710 66.976 0.734 RESID 271 (V): CB 31.710 31.710 31.446 0.264 RESID 271 (V): H 8.560 8.560 8.135 0.425 RESID 272 (A): N 122.560 122.560 122.168 0.392 RESID 272 (A): HA 3.880 3.880 3.934 -0.054 RESID 272 (A): C 178.700 178.700 179.366 -0.666 RESID 272 (A): CA 56.130 56.130 55.597 0.533 RESID 272 (A): CB 18.390 18.390 18.030 0.360 RESID 272 (A): H 8.120 8.120 8.429 -0.309 RESID 273 (E): N 117.290 117.290 118.816 -1.526 RESID 273 (E): HA 3.990 3.990 4.097 -0.107 RESID 273 (E): C 178.630 178.630 179.204 -0.574 RESID 273 (E): CA 60.140 60.140 59.125 1.015 RESID 273 (E): CB 29.970 29.970 29.610 0.360 RESID 273 (E): H 7.670 7.670 8.081 -0.411 RESID 274 (L): N 120.450 120.450 121.775 -1.325 RESID 274 (L): HA 4.000 4.000 4.053 -0.053 RESID 274 (L): C 178.400 178.400 178.720 -0.320 RESID 274 (L): CA 58.910 58.910 57.727 1.183 RESID 274 (L): CB 43.530 43.530 41.434 2.096 RESID 274 (L): H 8.420 8.420 8.179 0.241 RESID 275 (I): N 117.580 117.580 121.062 -3.482 RESID 275 (I): HA 3.530 3.530 3.586 -0.056 RESID 275 (I): C 178.850 178.850 178.165 0.685 RESID 275 (I): CA 66.080 66.080 66.111 -0.031 RESID 275 (I): CB 38.770 38.770 37.734 1.036 RESID 275 (I): H 8.700 8.700 8.663 0.037 RESID 276 (E): N 119.100 119.100 118.729 0.371 RESID 276 (E): HA 4.000 4.000 4.080 -0.080 RESID 276 (E): C 178.540 178.540 179.525 -0.985 RESID 276 (E): CA 60.450 60.450 59.139 1.311 RESID 276 (E): CB 30.520 30.520 29.225 1.295 RESID 276 (E): H 7.950 7.950 8.257 -0.307 RESID 277 (L): N 120.590 120.590 121.737 -1.147 RESID 277 (L): HA 4.220 4.220 4.088 0.132 RESID 277 (L): C 179.520 179.520 178.355 1.165 RESID 277 (L): CA 58.350 58.350 57.862 0.487 RESID 277 (L): CB 43.290 43.290 41.446 1.844 RESID 277 (L): H 8.550 8.550 8.339 0.211 RESID 278 (R): N 116.470 116.470 119.478 -3.008 RESID 278 (R): HA 3.740 3.740 4.018 -0.278 RESID 278 (R): C 179.190 179.190 178.723 0.467 RESID 278 (R): CA 61.680 61.680 59.792 1.888 RESID 278 (R): CB 31.400 31.400 30.348 1.052 RESID 278 (R): H 8.590 8.590 8.556 0.034 RESID 279 (A): N 120.470 120.470 122.001 -1.531 RESID 279 (A): HA 3.910 3.910 4.133 -0.223 RESID 279 (A): C 181.350 181.350 180.154 1.196 RESID 279 (A): CA 55.700 55.700 55.242 0.458 RESID 279 (A): CB 17.280 17.280 18.180 -0.899 RESID 279 (A): H 8.050 8.050 8.284 -0.234 RESID 280 (Q): N 120.070 120.070 117.717 2.353 RESID 280 (Q): HA 4.020 4.020 4.080 -0.060 RESID 280 (Q): C 179.490 179.490 178.641 0.849 RESID 280 (Q): CA 59.300 59.300 58.239 1.061 RESID 280 (Q): CB 29.180 29.180 28.339 0.841 RESID 280 (Q): H 8.300 8.300 8.393 -0.093 RESID 281 (M): N 119.810 119.810 121.218 -1.408 RESID 281 (M): HA 3.730 3.730 4.149 -0.419 RESID 281 (M): C 177.490 177.490 178.239 -0.749 RESID 281 (M): CA 60.690 60.690 58.326 2.364 RESID 281 (M): CB 33.930 33.930 32.279 1.651 RESID 281 (M): H 8.420 8.420 8.501 -0.081 RESID 282 (M): N 114.000 114.000 118.516 -4.516 RESID 282 (M): HA 3.880 3.880 4.141 -0.261 RESID 282 (M): C 177.650 177.650 178.039 -0.389 RESID 282 (M): CA 58.670 58.670 57.789 0.881 RESID 282 (M): CB 33.300 33.300 31.928 1.372 RESID 282 (M): H 7.890 7.890 8.203 -0.313 RESID 283 (A): N 119.970 119.970 123.068 -3.098 RESID 283 (A): HA 4.140 4.140 4.098 0.042 RESID 283 (A): C 180.580 180.580 179.457 1.123 RESID 283 (A): CA 54.110 54.110 55.106 -0.996 RESID 283 (A): CB 17.680 17.680 18.216 -0.536 RESID 283 (A): H 7.580 7.580 8.202 -0.622 RESID 284 (L): N 120.920 120.920 118.154 2.766 RESID 284 (L): HA 3.960 3.960 4.089 -0.129 RESID 284 (L): C 177.910 177.910 179.383 -1.473 RESID 284 (L): CA 57.920 57.920 57.148 0.772 RESID 284 (L): CB 42.500 42.500 42.063 0.437 RESID 284 (L): H 7.460 7.460 8.048 -0.588 RESID 285 (L): N 116.470 116.470 120.368 -3.898 RESID 285 (L): HA 3.680 3.680 3.593 0.087 RESID 285 (L): C 178.310 178.310 176.760 1.550 RESID 285 (L): CA 57.440 57.440 57.194 0.246 RESID 285 (L): CB 43.050 43.050 41.911 1.139 RESID 285 (L): H 6.980 6.980 8.088 -1.108 RESID 286 (Y): N 111.080 111.080 113.486 -2.406 RESID 286 (Y): HA 4.900 4.900 4.531 0.369 RESID 286 (Y): C 176.090 176.090 175.990 0.100 RESID 286 (Y): CA 56.050 56.050 57.224 -1.174 RESID 286 (Y): CB 40.910 40.910 37.823 3.087 RESID 286 (Y): H 7.660 7.660 7.850 -0.190 RESID 287 (G): N 108.260 108.260 109.372 -1.112 RESID 287 (G): CA 44.320 44.320 43.829 0.491 RESID 287 (G): H 7.750 7.750 7.648 0.102 RESID 289 (I): HA 3.490 3.490 3.842 -0.352 RESID 289 (I): CA 63.580 63.580 61.703 1.877 RESID 289 (I): CB 38.280 38.280 37.623 0.657 RESID 290 (G): CA 45.740 45.740 44.874 0.866 N HA C CA CB H RESID 71 (T): -3.069 0.089 -0.516 -0.590 1.286 -1.099 RESID 72 (L): -0.572 ----- -1.080 -0.237 1.511 0.306 RESID 73 (D): -3.502 -0.126 0.615 0.248 0.091 -0.176 RESID 74 (V): 1.432 0.050 1.044 -0.176 0.134 -0.243 RESID 75 (L): 0.994 0.029 0.157 -0.099 1.919 -0.423 RESID 76 (R): -1.358 -0.173 -0.944 1.565 0.733 0.120 RESID 77 (G): -2.105 ----- 0.133 0.431 ----- -0.874 RESID 78 (E): -2.620 0.181 0.187 -0.080 2.145 -0.253 RESID 79 (L): -5.079 0.407 -0.015 -1.166 2.988 -0.256 RESID 80 (R): 1.156 -0.230 -0.395 1.953 1.380 -0.373 RESID 81 (G): 1.115 ----- -2.477 1.286 ----- 0.603 RESID 82 (Q): ----- ----- 1.464 -0.279 0.463 ----- RESID 83 (R): -1.466 -0.082 -0.950 -0.091 -0.582 -1.275 RESID 84 (E): -0.777 -0.289 -0.055 1.919 0.182 -0.114 RESID 85 (A): -0.251 0.093 1.056 0.189 -0.227 0.267 RESID 86 (F): -0.561 0.039 0.201 0.552 0.309 -0.868 RESID 87 (L): -2.291 0.019 0.349 -0.058 0.433 -0.736 RESID 88 (S): -1.667 -0.071 -1.038 0.424 ----- -0.325 RESID 89 (E): -1.294 -0.079 0.196 0.260 0.173 -0.507 RESID 90 (I): -0.152 -0.138 -0.869 0.518 -0.292 -0.680 RESID 91 (I): -1.531 -0.375 -0.213 2.843 0.447 -0.256 RESID 92 (K): -1.715 -0.043 -0.971 -0.198 0.287 -0.826 RESID 93 (S): -0.051 0.039 0.240 -1.387 1.135 -0.026 RESID 94 (D): 2.839 0.153 1.005 0.655 0.990 -0.189 RESID 95 (G): 0.770 ----- -0.510 -0.661 ----- 0.408 RESID 97 (F): ----- 0.534 0.279 0.013 -0.352 ----- RESID 98 (T): 0.002 0.249 3.025 0.218 -0.755 0.654 RESID 99 (I): -3.378 0.217 -0.697 -3.015 -1.051 1.183 RESID 100 (L): 0.202 0.247 2.246 -1.042 -0.633 -1.031 RESID 101 (Q): 2.627 -0.045 ----- 0.748 3.394 0.085 RESID 102 (L): ----- ----- -0.503 0.464 -0.269 ----- RESID 103 (V): 3.020 -0.375 0.132 0.527 1.271 0.483 RESID 104 (G): 0.427 ----- -0.860 0.864 ----- -0.053 RESID 105 (Y): -1.813 -0.566 -0.866 3.646 -0.283 -0.129 RESID 106 (L): -0.438 -0.054 -0.449 0.507 0.939 -0.953 RESID 107 (R): -1.004 -0.311 0.790 1.527 1.622 0.224 RESID 108 (V): 1.490 -0.330 -0.040 0.970 -1.136 0.143 RESID 109 (V): -7.337 0.695 -2.284 -3.551 -1.321 -0.176 RESID 110 (D): 4.135 0.303 -0.852 1.739 3.835 -1.164 RESID 111 (T): -9.888 1.010 -1.586 -4.619 1.069 -1.605 RESID 112 (D): -3.894 -0.423 1.046 -0.011 -1.482 1.073 RESID 113 (L): 2.940 -0.116 3.845 -0.831 -0.737 1.844 RESID 114 (L): -2.080 0.169 1.000 0.000 -0.557 0.683 RESID 115 (L): 1.799 -0.357 -2.294 1.673 3.708 0.319 RESID 116 (K): -3.258 -0.111 0.781 0.143 -0.877 -0.487 RESID 117 (V): 0.193 -0.535 0.035 3.257 -1.357 -0.311 RESID 118 (D): 4.332 -0.194 0.765 0.296 1.650 0.215 RESID 119 (S): 4.607 -0.219 0.913 -0.155 0.282 -0.144 RESID 120 (T): 2.909 0.026 0.638 0.426 0.096 -0.032 RESID 121 (K): -0.046 -0.008 0.456 0.049 2.127 -0.436 RESID 122 (V): -0.365 -0.486 2.392 3.151 1.504 -0.289 RESID 123 (D): 1.461 0.118 0.247 -0.049 1.012 0.177 RESID 124 (E): 0.428 -0.037 0.856 0.856 0.603 0.190 RESID 125 (A): -2.103 -0.222 -0.721 0.341 1.735 -0.066 RESID 126 (G): 0.672 ----- -0.188 0.673 ----- -0.285 RESID 127 (K): -1.241 -0.084 1.735 1.006 0.658 -0.242 RESID 128 (K): -1.332 0.067 0.949 -0.968 -0.268 -0.665 RESID 129 (V): 0.492 0.055 -0.392 0.419 0.378 0.032 RESID 130 (K): 0.249 -0.186 0.007 0.426 1.440 0.422 RESID 131 (A): -2.403 0.159 1.043 0.108 0.244 -0.350 RESID 132 (Y): 0.368 0.297 -1.252 -0.451 -0.162 -0.069 RESID 133 (L): -1.581 -0.058 -0.922 0.145 0.026 -0.232 RESID 134 (E): -0.782 -0.311 1.166 0.765 0.620 -0.325 RESID 135 (K): 1.959 -0.111 0.344 0.882 -0.216 0.224 RESID 136 (I): -1.513 0.067 -0.514 0.130 -0.876 -0.141 RESID 137 (G): -0.650 ----- 0.175 1.041 ----- -0.373 RESID 138 (I): 2.181 -0.044 -1.146 0.107 -0.342 0.181 RESID 139 (R): -2.893 0.099 -0.040 -0.792 1.726 -0.389 RESID 140 (G): -5.111 ----- 0.478 0.473 ----- -0.416 RESID 141 (D): ----- -0.191 -0.869 1.718 -0.866 ----- RESID 142 (S): -5.209 0.010 -0.532 -1.780 1.961 -0.526 RESID 143 (V): 0.196 -0.061 -1.055 0.810 -0.101 0.626 RESID 144 (E): 0.181 -0.538 -1.726 3.795 0.042 0.714 RESID 145 (A): -3.466 -0.003 0.796 0.501 1.156 -0.259 RESID 146 (A): -1.910 0.111 -0.157 -0.027 0.078 -0.308 RESID 147 (L): 2.222 -0.184 0.606 0.509 1.277 0.274 RESID 148 (D): 1.069 0.333 0.774 0.017 -0.236 0.471 RESID 149 (N): 0.282 0.085 0.055 -0.014 0.076 -0.205 RESID 150 (L): 0.459 0.237 -1.290 0.498 0.133 0.001 RESID 151 (M): -1.123 0.171 1.045 -1.598 -1.399 0.596 RESID 152 (I): -1.920 0.149 0.347 0.129 0.881 0.039 RESID 153 (K): -0.578 0.142 0.288 1.298 1.506 -0.595 RESID 154 (V): -0.270 0.020 0.265 0.688 1.712 0.339 RESID 155 (Y): 0.783 0.024 0.241 1.525 0.678 -0.035 RESID 156 (E): -0.858 0.183 1.194 -0.275 0.676 -0.053 RESID 157 (I): 1.769 0.201 -0.285 -0.286 0.778 -0.152 RESID 158 (T): 0.537 -0.040 -0.518 -0.312 0.423 -0.546 RESID 159 (K): 1.240 -0.025 -0.340 0.684 -0.622 -0.339 RESID 160 (G): 0.001 ----- 0.042 -0.309 ----- -0.170 RESID 161 (T): -5.365 -0.085 0.230 -0.182 1.270 0.165 RESID 162 (V): 1.040 -0.421 0.488 1.861 -1.233 0.015 RESID 163 (E): 1.900 -0.057 0.616 -0.443 0.375 -0.352 RESID 164 (S): 1.458 -0.356 2.033 1.338 -0.406 0.414 RESID 165 (S): ----- ----- 1.316 -0.118 0.159 ----- RESID 166 (A): -3.339 -0.259 -0.170 0.656 -0.029 -0.392 RESID 167 (Q): -1.071 0.193 -1.431 -1.351 0.279 0.085 RESID 168 (G): 2.379 ----- -0.070 0.148 ----- -0.503 RESID 169 (T): -6.184 0.212 1.761 -1.118 0.896 0.422 RESID 170 (D): 0.265 -0.008 1.753 2.042 -0.550 0.256 RESID 171 (S): 1.875 -0.344 -0.079 1.622 -1.870 0.192 RESID 172 (E): 1.193 0.061 0.721 0.063 0.017 -0.099 RESID 173 (E): 0.485 -0.097 0.315 1.081 0.279 0.191 RESID 174 (L): 0.577 0.203 -0.162 0.106 -0.542 0.551 RESID 175 (K): -0.712 -0.122 -0.544 1.794 0.987 -0.257 RESID 176 (T): -2.317 -0.169 -0.196 0.670 1.018 -0.080 RESID 177 (L): 0.854 -0.187 -0.109 -0.053 1.026 -0.534 RESID 178 (L): -1.821 0.031 0.261 0.630 1.150 0.178 RESID 179 (L): -2.038 0.072 0.341 0.219 1.268 -0.662 RESID 180 (K): 1.496 0.143 -0.663 -0.744 -0.500 -0.566 RESID 181 (F): -0.849 0.493 0.450 -3.122 -0.345 0.297 RESID 182 (S): -1.292 -0.139 0.286 -0.067 0.543 -0.126 RESID 183 (E): 0.236 0.093 1.401 0.329 0.184 -0.238 RESID 184 (D): 1.076 0.108 1.326 0.101 0.092 0.501 RESID 185 (L): 0.434 0.158 0.244 0.019 0.616 -0.015 RESID 186 (K): 1.547 0.302 -0.131 -0.032 0.401 -0.218 RESID 187 (A): -2.337 0.097 0.619 -0.226 0.408 -0.112 RESID 188 (E): 0.203 0.115 -0.350 -0.134 0.890 -0.499 RESID 189 (Q): -3.260 0.766 1.290 0.758 1.083 0.024 RESID 190 (E): -1.214 0.066 -0.966 -0.096 0.752 0.258 RESID 191 (L): -1.682 -0.134 -0.767 -1.048 0.682 -0.674 RESID 192 (H): -3.079 0.400 -1.429 -3.448 0.773 -0.878 RESID 193 (S): -0.637 -0.020 ----- -1.936 1.321 -0.184 RESID 194 (E): ----- ----- -1.747 -1.170 0.249 ----- RESID 195 (A): -0.378 0.250 -0.537 -1.280 0.766 -0.241 RESID 196 (K): 3.103 -0.214 1.189 2.241 -0.266 -0.016 RESID 197 (G): 0.416 ----- 0.175 1.135 ----- 0.667 RESID 198 (G): -3.460 ----- -0.576 -0.259 ----- -0.499 RESID 199 (E): 0.411 0.053 0.193 0.277 0.195 -0.246 RESID 200 (A): 0.258 0.036 0.494 0.035 0.282 0.778 RESID 201 (L): -0.041 0.173 0.750 -0.373 0.234 -0.682 RESID 202 (L): 0.819 0.108 0.254 0.177 1.206 -0.249 RESID 203 (S): -1.138 0.123 0.329 -0.104 0.288 -0.100 RESID 204 (S): -0.535 -0.050 0.996 0.341 0.548 -0.223 RESID 205 (M): 0.556 0.094 -0.934 0.793 0.932 -0.479 RESID 206 (K): 2.455 -0.228 -0.471 0.898 0.054 0.652 RESID 207 (T): -0.541 0.135 -0.089 0.417 0.549 -0.117 RESID 208 (Q): 0.368 0.017 0.593 0.760 0.665 -0.813 RESID 209 (H): 3.052 -0.350 -0.960 1.580 -0.952 0.798 RESID 210 (D): 1.339 0.047 0.875 -0.019 -0.331 0.318 RESID 211 (E): -2.156 -0.092 0.066 0.506 0.148 -0.236 RESID 212 (L): 2.633 0.077 0.365 0.354 1.366 -0.273 RESID 213 (L): -1.353 0.663 0.991 1.160 -0.239 0.308 RESID 214 (K): -2.473 -0.001 1.178 0.287 0.125 -0.668 RESID 215 (K): 0.952 -0.051 1.112 0.776 0.621 -0.000 RESID 216 (F): -0.024 -0.107 0.931 1.955 1.624 -0.327 RESID 217 (A): -1.846 -0.039 -0.782 0.196 -1.141 -0.114 RESID 218 (A): -1.594 0.040 -0.034 -0.980 0.256 -0.388 RESID 219 (L): -0.750 -0.049 1.063 0.657 -0.489 -0.619 RESID 220 (T): -4.181 -0.208 0.135 0.255 1.171 -0.012 RESID 221 (P): ----- 0.193 -0.196 0.527 1.718 ----- RESID 222 (T): 1.367 -0.154 0.168 2.237 3.011 0.090 RESID 223 (F): -1.477 0.436 -2.829 -1.581 1.967 1.162 RESID 224 (L): 3.448 0.219 -1.381 0.110 3.445 0.106 RESID 225 (T): -0.043 0.238 2.202 -1.325 1.976 1.182 RESID 226 (S): -2.057 ----- 1.327 -1.175 2.414 0.283 RESID 227 (E): 0.798 0.157 0.319 0.531 0.718 -0.529 RESID 228 (D): -3.416 0.116 -0.278 0.759 2.217 -0.625 RESID 229 (I): -5.687 0.078 -3.768 -0.938 0.215 -0.661 RESID 230 (S): -2.259 0.498 1.161 1.381 4.958 -0.634 RESID 231 (G): ----- ----- 0.258 0.760 ----- ----- RESID 232 (Y): -2.388 -0.066 -0.699 -1.033 0.476 -0.216 RESID 233 (L): -1.469 -0.093 -1.180 1.501 -0.927 -0.098 RESID 234 (T): -0.085 0.519 -0.972 -1.058 1.466 0.165 RESID 235 (V): 1.826 -0.102 -1.882 1.259 4.661 -0.260 RESID 236 (P): ----- -0.357 -2.020 1.199 -0.598 ----- RESID 237 (E): -4.682 0.356 -1.860 -2.281 2.584 -0.253 RESID 238 (Y): -2.091 -0.021 0.649 1.990 -0.565 -0.179 RESID 239 (G): 0.440 ----- 0.041 0.645 ----- 0.021 RESID 240 (A): -2.123 -0.601 -2.594 1.051 0.765 -1.041 RESID 241 (P): ----- 0.549 1.003 -1.033 1.750 ----- RESID 242 (M): -9.903 -0.150 -0.990 -0.047 -0.791 -0.219 RESID 243 (N): -1.425 0.170 -1.031 0.298 0.292 -0.686 RESID 244 (A): 2.919 ----- 3.228 0.716 0.287 3.446 RESID 245 (A): 4.478 -0.113 1.259 0.620 -0.016 1.722 RESID 246 (K): 1.085 -0.183 2.191 0.740 -0.857 0.819 RESID 247 (W): -0.296 0.225 -1.431 -0.073 -0.171 -0.057 RESID 248 (A): -1.290 0.677 2.209 -1.200 0.579 -0.368 RESID 249 (K): -2.966 -0.107 0.143 -0.126 0.522 -1.070 RESID 250 (V): 6.761 -0.637 0.008 0.928 0.228 -1.059 RESID 251 (E): -0.531 -0.808 0.605 1.501 -0.641 -0.633 RESID 252 (G): -4.464 ----- 0.393 0.203 ----- -0.332 RESID 253 (M): 1.316 0.228 0.985 -0.062 1.350 0.037 RESID 254 (I): 0.384 -0.002 -0.828 0.817 0.622 -0.369 RESID 255 (H): 0.881 -0.240 -1.078 0.435 1.883 0.027 RESID 256 (G): -3.645 ----- 0.118 0.140 ----- -0.168 RESID 257 (K): -1.928 0.062 0.360 -0.594 -0.092 -0.664 RESID 258 (L): 1.084 0.058 -0.521 -0.077 0.926 -0.157 RESID 259 (E): 0.039 0.062 -0.692 -1.709 -0.849 -0.491 RESID 260 (S): 0.635 -0.171 0.471 0.235 0.871 -0.461 RESID 261 (S): ----- ----- 0.533 1.848 -0.145 ----- RESID 262 (E): 2.327 0.490 -0.346 -1.570 1.943 -0.513 RESID 263 (V): 0.342 0.104 -0.374 -0.977 0.990 -0.212 RESID 264 (P): ----- -0.039 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.777 -1.187 0.468 ----- RESID 267 (L): -0.459 0.078 -0.306 0.749 0.679 -0.327 RESID 268 (K): -2.107 -0.218 -0.007 2.043 -0.058 0.095 RESID 269 (A): -0.678 0.093 0.835 0.110 0.192 -0.567 RESID 270 (L): 0.568 0.039 -0.296 0.177 0.689 -0.729 RESID 271 (V): -1.063 0.042 -0.737 0.734 0.264 0.425 RESID 272 (A): 0.392 -0.054 -0.666 0.533 0.360 -0.309 RESID 273 (E): -1.526 -0.107 -0.574 1.015 0.360 -0.411 RESID 274 (L): -1.325 -0.053 -0.320 1.183 2.096 0.241 RESID 275 (I): -3.482 -0.056 0.685 -0.031 1.036 0.037 RESID 276 (E): 0.371 -0.080 -0.985 1.311 1.295 -0.307 RESID 277 (L): -1.147 0.132 1.165 0.487 1.844 0.211 RESID 278 (R): -3.008 -0.278 0.467 1.888 1.052 0.034 RESID 279 (A): -1.531 -0.223 1.196 0.458 -0.899 -0.234 RESID 280 (Q): 2.353 -0.060 0.849 1.061 0.841 -0.093 RESID 281 (M): -1.408 -0.419 -0.749 2.364 1.651 -0.081 RESID 282 (M): -4.516 -0.261 -0.389 0.881 1.372 -0.313 RESID 283 (A): -3.098 0.042 1.123 -0.996 -0.536 -0.622 RESID 284 (L): 2.766 -0.129 -1.473 0.772 0.437 -0.588 RESID 285 (L): -3.898 0.087 1.550 0.246 1.139 -1.108 RESID 286 (Y): -2.406 0.369 0.100 -1.174 3.087 -0.190 RESID 287 (G): -1.112 ----- ----- 0.491 ----- 0.102 RESID 289 (I): ----- -0.352 ----- 1.877 0.657 ----- RESID 290 (G): ----- ----- ----- 0.866 ----- ----- DATA CS_STAT_INFO N RMS: 2.431 ppm Count: 203 Average Difference: 0.586 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 222 Average Difference: 0.004 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 212 Average Difference: -0.059 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 217 Average Difference: -0.275 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 199 Average Difference: -0.590 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 203 Average Difference: 0.115 +/- 0.560 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 124.769 1.831 RESID 70 (K): HA 4.360 4.360 4.903 -0.543 RESID 70 (K): C 176.000 176.000 174.670 1.330 RESID 70 (K): CA 56.450 56.450 55.292 1.158 RESID 70 (K): CB 33.850 33.850 34.731 -0.881 RESID 70 (K): H 8.530 8.530 8.254 0.276 RESID 71 (T): N 111.030 111.030 115.348 -4.318 RESID 71 (T): HA 4.400 4.400 4.424 -0.024 RESID 71 (T): C 175.650 175.650 174.619 1.031 RESID 71 (T): CA 60.610 60.610 60.838 -0.228 RESID 71 (T): CB 71.520 71.520 69.736 1.784 RESID 71 (T): H 7.390 7.390 8.209 -0.819 RESID 72 (L): N 121.560 121.560 121.894 -0.334 RESID 72 (L): C 177.870 177.870 178.398 -0.528 RESID 72 (L): CA 58.480 58.480 58.948 -0.468 RESID 72 (L): CB 42.180 42.180 41.774 0.406 RESID 72 (L): H 8.980 8.980 8.530 0.450 RESID 73 (D): N 115.530 115.530 117.504 -1.974 RESID 73 (D): HA 4.330 4.330 4.384 -0.054 RESID 73 (D): C 179.290 179.290 178.517 0.773 RESID 73 (D): CA 57.840 57.840 57.101 0.739 RESID 73 (D): CB 40.830 40.830 40.571 0.260 RESID 73 (D): H 8.270 8.270 8.613 -0.343 RESID 74 (V): N 122.330 122.330 119.117 3.213 RESID 74 (V): HA 3.740 3.740 3.655 0.085 RESID 74 (V): C 178.970 178.970 177.773 1.197 RESID 74 (V): CA 66.360 66.360 65.823 0.537 RESID 74 (V): CB 31.950 31.950 31.882 0.068 RESID 74 (V): H 7.400 7.400 7.343 0.057 RESID 75 (L): N 121.360 121.360 120.494 0.866 RESID 75 (L): HA 4.030 4.030 3.895 0.135 RESID 75 (L): C 179.240 179.240 178.958 0.282 RESID 75 (L): CA 58.230 58.230 58.536 -0.306 RESID 75 (L): CB 42.890 42.890 41.146 1.744 RESID 75 (L): H 8.300 8.300 8.431 -0.131 RESID 76 (R): N 117.230 117.230 118.123 -0.893 RESID 76 (R): HA 3.920 3.920 4.069 -0.149 RESID 76 (R): C 178.290 178.290 179.145 -0.855 RESID 76 (R): CA 60.770 60.770 58.496 2.274 RESID 76 (R): CB 30.210 30.210 29.148 1.062 RESID 76 (R): H 8.520 8.520 8.851 -0.331 RESID 77 (G): N 104.570 104.570 107.493 -2.923 RESID 77 (G): C 176.180 176.180 176.574 -0.394 RESID 77 (G): CA 47.170 47.170 46.827 0.343 RESID 77 (G): H 7.620 7.620 8.368 -0.748 RESID 78 (E): N 120.270 120.270 122.927 -2.657 RESID 78 (E): HA 4.270 4.270 4.226 0.044 RESID 78 (E): C 179.030 179.030 179.212 -0.182 RESID 78 (E): CA 58.870 58.870 59.004 -0.134 RESID 78 (E): CB 31.400 31.400 29.473 1.927 RESID 78 (E): H 8.100 8.100 8.209 -0.109 RESID 79 (L): N 116.000 116.000 119.036 -3.036 RESID 79 (L): HA 4.510 4.510 4.179 0.331 RESID 79 (L): C 179.630 179.630 178.875 0.755 RESID 79 (L): CA 56.690 56.690 58.417 -1.728 RESID 79 (L): CB 44.800 44.800 41.074 3.726 RESID 79 (L): H 8.230 8.230 8.649 -0.419 RESID 80 (R): N 120.020 120.020 120.343 -0.323 RESID 80 (R): HA 3.750 3.750 4.082 -0.332 RESID 80 (R): C 178.490 178.490 178.519 -0.029 RESID 80 (R): CA 62.000 62.000 59.102 2.898 RESID 80 (R): CB 31.240 31.240 29.651 1.589 RESID 80 (R): H 8.210 8.210 8.489 -0.279 RESID 81 (G): N 108.090 108.090 107.973 0.117 RESID 81 (G): C 173.540 173.540 176.695 -3.155 RESID 81 (G): CA 48.000 48.000 47.162 0.838 RESID 81 (G): H 8.890 8.890 8.420 0.470 RESID 82 (Q): C 179.540 179.540 179.116 0.424 RESID 82 (Q): CA 58.710 58.710 59.025 -0.315 RESID 82 (Q): CB 29.100 29.100 28.331 0.770 RESID 83 (R): N 118.220 118.220 117.940 0.280 RESID 83 (R): HA 3.950 3.950 4.109 -0.159 RESID 83 (R): C 177.710 177.710 178.934 -1.224 RESID 83 (R): CA 59.900 59.900 58.307 1.593 RESID 83 (R): CB 29.650 29.650 29.706 -0.056 RESID 83 (R): H 7.320 7.320 8.348 -1.028 RESID 84 (E): N 118.810 118.810 120.611 -1.801 RESID 84 (E): HA 3.850 3.850 4.231 -0.381 RESID 84 (E): C 178.750 178.750 178.881 -0.131 RESID 84 (E): CA 61.010 61.010 59.263 1.747 RESID 84 (E): CB 29.410 29.410 29.732 -0.322 RESID 84 (E): H 8.450 8.450 8.434 0.016 RESID 85 (A): N 122.790 122.790 123.206 -0.416 RESID 85 (A): HA 4.190 4.190 4.136 0.054 RESID 85 (A): C 180.360 180.360 179.518 0.842 RESID 85 (A): CA 55.460 55.460 55.135 0.325 RESID 85 (A): CB 18.080 18.080 18.301 -0.221 RESID 85 (A): H 8.420 8.420 8.405 0.015 RESID 86 (F): N 119.400 119.400 120.234 -0.834 RESID 86 (F): HA 4.290 4.290 4.225 0.065 RESID 86 (F): C 177.560 177.560 177.708 -0.148 RESID 86 (F): CA 61.640 61.640 61.708 -0.068 RESID 86 (F): CB 39.640 39.640 39.156 0.484 RESID 86 (F): H 7.490 7.490 8.318 -0.828 RESID 87 (L): N 117.470 117.470 119.594 -2.124 RESID 87 (L): HA 4.070 4.070 4.055 0.015 RESID 87 (L): C 178.880 178.880 178.604 0.276 RESID 87 (L): CA 57.960 57.960 58.389 -0.429 RESID 87 (L): CB 42.100 42.100 41.646 0.454 RESID 87 (L): H 8.010 8.010 8.371 -0.361 RESID 88 (S): N 113.770 113.770 115.076 -1.306 RESID 88 (S): HA 4.070 4.070 4.144 -0.074 RESID 88 (S): C 175.680 175.680 177.025 -1.345 RESID 88 (S): CA 63.070 63.070 62.573 0.497 RESID 88 (S): H 8.100 8.100 8.384 -0.284 RESID 89 (E): N 120.570 120.570 121.893 -1.323 RESID 89 (E): HA 3.970 3.970 4.028 -0.058 RESID 89 (E): C 178.940 178.940 178.908 0.032 RESID 89 (E): CA 59.260 59.260 59.273 -0.013 RESID 89 (E): CB 29.330 29.330 29.439 -0.109 RESID 89 (E): H 7.400 7.400 7.922 -0.522 RESID 90 (I): N 119.350 119.350 119.392 -0.042 RESID 90 (I): HA 3.690 3.690 3.973 -0.283 RESID 90 (I): C 177.230 177.230 178.364 -1.134 RESID 90 (I): CA 63.470 63.470 62.760 0.710 RESID 90 (I): CB 36.390 36.390 36.700 -0.310 RESID 90 (I): H 7.250 7.250 8.004 -0.754 RESID 91 (I): N 116.350 116.350 119.557 -3.207 RESID 91 (I): HA 3.400 3.400 3.878 -0.478 RESID 91 (I): C 176.690 176.690 177.380 -0.690 RESID 91 (I): CA 65.730 65.730 63.297 2.433 RESID 91 (I): CB 38.770 38.770 38.566 0.205 RESID 91 (I): H 7.860 7.860 8.149 -0.289 RESID 92 (K): N 116.000 116.000 117.615 -1.615 RESID 92 (K): HA 4.140 4.140 4.169 -0.029 RESID 92 (K): C 176.270 176.270 177.103 -0.833 RESID 92 (K): CA 57.480 57.480 57.866 -0.386 RESID 92 (K): CB 33.300 33.300 33.225 0.075 RESID 92 (K): H 7.170 7.170 7.933 -0.763 RESID 93 (S): N 114.650 114.650 115.299 -0.649 RESID 93 (S): HA 4.550 4.550 4.471 0.079 RESID 93 (S): C 173.370 173.370 173.265 0.105 RESID 93 (S): CA 57.240 57.240 59.249 -2.009 RESID 93 (S): CB 65.650 65.650 64.476 1.174 RESID 93 (S): H 7.730 7.730 7.719 0.011 RESID 94 (D): N 121.230 121.230 121.620 -0.390 RESID 94 (D): HA 4.930 4.930 4.819 0.111 RESID 94 (D): C 176.560 176.560 175.996 0.564 RESID 94 (D): CA 54.510 54.510 53.652 0.858 RESID 94 (D): CB 42.650 42.650 42.160 0.490 RESID 94 (D): H 8.280 8.280 8.407 -0.127 RESID 95 (G): N 109.310 109.310 108.728 0.582 RESID 95 (G): C 171.080 171.080 171.641 -0.561 RESID 95 (G): CA 42.770 42.770 43.250 -0.480 RESID 95 (G): H 8.160 8.160 7.738 0.422 RESID 97 (F): HA 5.140 5.140 4.559 0.581 RESID 97 (F): C 175.230 175.230 174.999 0.231 RESID 97 (F): CA 56.490 56.490 56.369 0.121 RESID 97 (F): CB 41.620 41.620 41.752 -0.132 RESID 98 (T): N 112.600 112.600 112.716 -0.116 RESID 98 (T): HA 4.570 4.570 4.123 0.447 RESID 98 (T): C 176.690 176.690 174.197 2.493 RESID 98 (T): CA 60.290 60.290 59.675 0.615 RESID 98 (T): CB 71.600 71.600 71.215 0.385 RESID 98 (T): H 8.990 8.990 8.040 0.950 RESID 99 (I): N 119.240 119.240 121.583 -2.343 RESID 99 (I): HA 3.820 3.820 3.793 0.027 RESID 99 (I): C 176.090 176.090 176.707 -0.617 RESID 99 (I): CA 60.140 60.140 63.191 -3.051 RESID 99 (I): CB 36.950 36.950 37.897 -0.947 RESID 99 (I): H 9.230 9.230 8.167 1.063 RESID 100 (L): N 119.660 119.660 119.857 -0.197 RESID 100 (L): HA 4.030 4.030 4.039 -0.009 RESID 100 (L): C 181.050 181.050 178.529 2.521 RESID 100 (L): CA 57.560 57.560 58.513 -0.953 RESID 100 (L): CB 40.120 40.120 40.867 -0.747 RESID 100 (L): H 7.310 7.310 8.216 -0.906 RESID 101 (Q): N 121.450 121.450 118.981 2.469 RESID 101 (Q): HA 4.250 4.250 4.257 -0.007 RESID 101 (Q): CA 59.700 59.700 58.600 1.100 RESID 101 (Q): CB 31.790 31.790 28.217 3.573 RESID 101 (Q): H 7.790 7.790 7.635 0.155 RESID 102 (L): C 178.590 178.590 179.060 -0.470 RESID 102 (L): CA 58.630 58.630 58.106 0.524 RESID 102 (L): CB 41.310 41.310 41.665 -0.355 RESID 103 (V): N 118.520 118.520 117.881 0.639 RESID 103 (V): HA 3.420 3.420 3.671 -0.252 RESID 103 (V): C 177.930 177.930 178.276 -0.346 RESID 103 (V): CA 66.040 66.040 66.201 -0.161 RESID 103 (V): CB 31.630 31.630 31.247 0.383 RESID 103 (V): H 8.670 8.670 8.722 -0.052 RESID 104 (G): N 109.430 109.430 108.579 0.851 RESID 104 (G): C 174.600 174.600 175.781 -1.181 RESID 104 (G): CA 48.040 48.040 47.141 0.899 RESID 104 (G): H 7.880 7.880 8.261 -0.381 RESID 105 (Y): N 122.270 122.270 123.835 -1.565 RESID 105 (Y): HA 3.880 3.880 4.348 -0.468 RESID 105 (Y): C 176.310 176.310 177.281 -0.971 RESID 105 (Y): CA 64.100 64.100 60.876 3.224 RESID 105 (Y): CB 38.370 38.370 38.827 -0.457 RESID 105 (Y): H 8.170 8.170 8.531 -0.361 RESID 106 (L): N 120.100 120.100 120.965 -0.865 RESID 106 (L): HA 3.740 3.740 3.888 -0.148 RESID 106 (L): C 178.280 178.280 178.678 -0.398 RESID 106 (L): CA 58.630 58.630 58.027 0.603 RESID 106 (L): CB 42.730 42.730 41.738 0.992 RESID 106 (L): H 7.610 7.610 8.354 -0.744 RESID 107 (R): N 116.670 116.670 117.661 -0.991 RESID 107 (R): HA 3.680 3.680 3.949 -0.269 RESID 107 (R): C 179.480 179.480 178.768 0.712 RESID 107 (R): CA 59.580 59.580 57.908 1.672 RESID 107 (R): CB 31.240 31.240 29.314 1.926 RESID 107 (R): H 8.240 8.240 7.846 0.394 RESID 108 (V): N 121.970 121.970 120.659 1.311 RESID 108 (V): HA 3.400 3.400 3.622 -0.222 RESID 108 (V): C 178.440 178.440 177.488 0.952 RESID 108 (V): CA 67.950 67.950 66.073 1.877 RESID 108 (V): CB 30.440 30.440 30.918 -0.478 RESID 108 (V): H 8.200 8.200 7.904 0.296 RESID 109 (V): N 108.940 108.940 116.073 -7.133 RESID 109 (V): HA 4.240 4.240 3.531 0.709 RESID 109 (V): C 175.070 175.070 177.422 -2.352 RESID 109 (V): CA 62.590 62.590 65.563 -2.973 RESID 109 (V): CB 29.650 29.650 29.936 -0.286 RESID 109 (V): H 7.760 7.760 7.899 -0.139 RESID 110 (D): N 124.670 124.670 121.263 3.407 RESID 110 (D): HA 4.620 4.620 4.232 0.388 RESID 110 (D): C 177.310 177.310 178.177 -0.867 RESID 110 (D): CA 59.980 59.980 58.069 1.911 RESID 110 (D): CB 44.950 44.950 40.945 4.005 RESID 110 (D): H 7.360 7.360 8.329 -0.969 RESID 111 (T): N 102.340 102.340 114.790 -12.450 RESID 111 (T): HA 5.100 5.100 4.089 1.011 RESID 111 (T): C 174.940 174.940 176.184 -1.244 RESID 111 (T): CA 60.650 60.650 65.627 -4.978 RESID 111 (T): CB 69.610 69.610 68.767 0.843 RESID 111 (T): H 6.380 6.380 7.645 -1.265 RESID 112 (D): N 119.750 119.750 123.447 -3.697 RESID 112 (D): HA 3.860 3.860 4.312 -0.452 RESID 112 (D): C 178.850 178.850 178.207 0.643 RESID 112 (D): CA 58.230 58.230 57.463 0.767 RESID 112 (D): CB 39.400 39.400 40.789 -1.389 RESID 112 (D): H 9.050 9.050 8.115 0.935 RESID 113 (L): N 123.910 123.910 120.839 3.071 RESID 113 (L): HA 3.810 3.810 3.851 -0.041 RESID 113 (L): C 182.040 182.040 178.765 3.275 RESID 113 (L): CA 57.320 57.320 58.000 -0.680 RESID 113 (L): CB 40.750 40.750 41.813 -1.063 RESID 113 (L): H 9.710 9.710 7.670 2.040 RESID 114 (L): N 117.640 117.640 117.901 -0.261 RESID 114 (L): HA 4.110 4.110 4.042 0.068 RESID 114 (L): C 179.540 179.540 178.769 0.771 RESID 114 (L): CA 57.560 57.560 57.575 -0.014 RESID 114 (L): CB 41.470 41.470 41.855 -0.385 RESID 114 (L): H 8.270 8.270 7.520 0.750 RESID 115 (L): N 116.520 116.520 115.031 1.489 RESID 115 (L): HA 4.140 4.140 4.464 -0.324 RESID 115 (L): C 173.850 173.850 176.352 -2.502 RESID 115 (L): CA 55.420 55.420 54.347 1.073 RESID 115 (L): CB 44.720 44.720 42.122 2.598 RESID 115 (L): H 8.160 8.160 8.205 -0.045 RESID 116 (K): N 114.710 114.710 117.444 -2.734 RESID 116 (K): HA 3.810 3.810 4.098 -0.288 RESID 116 (K): C 176.510 176.510 176.020 0.490 RESID 116 (K): CA 57.200 57.200 56.927 0.273 RESID 116 (K): CB 29.020 29.020 29.383 -0.363 RESID 116 (K): H 7.580 7.580 7.826 -0.246 RESID 117 (V): N 119.050 119.050 117.805 1.245 RESID 117 (V): HA 3.610 3.610 3.973 -0.363 RESID 117 (V): C 175.860 175.860 176.129 -0.269 RESID 117 (V): CA 63.510 63.510 61.854 1.656 RESID 117 (V): CB 32.350 32.350 33.140 -0.790 RESID 117 (V): H 7.980 7.980 7.708 0.272 RESID 118 (D): N 126.900 126.900 122.965 3.935 RESID 118 (D): HA 4.250 4.250 4.477 -0.227 RESID 118 (D): C 177.700 177.700 176.482 1.218 RESID 118 (D): CA 56.050 56.050 55.786 0.264 RESID 118 (D): CB 42.580 42.580 40.138 2.442 RESID 118 (D): H 8.930 8.930 8.787 0.143 RESID 119 (S): N 124.790 124.790 119.738 5.052 RESID 119 (S): HA 4.070 4.070 4.570 -0.500 RESID 119 (S): C 177.220 177.220 175.988 1.232 RESID 119 (S): CA 61.640 61.640 61.261 0.379 RESID 119 (S): CB 63.510 63.510 63.363 0.147 RESID 119 (S): H 8.560 8.560 8.527 0.033 RESID 120 (T): N 119.880 119.880 116.500 3.380 RESID 120 (T): HA 4.190 4.190 4.139 0.051 RESID 120 (T): C 177.120 177.120 176.396 0.724 RESID 120 (T): CA 66.280 66.280 65.573 0.707 RESID 120 (T): CB 68.420 68.420 68.439 -0.019 RESID 120 (T): H 8.310 8.310 8.279 0.031 RESID 121 (K): N 122.270 122.270 123.144 -0.874 RESID 121 (K): HA 4.120 4.120 4.225 -0.105 RESID 121 (K): C 178.970 178.970 178.251 0.719 RESID 121 (K): CA 59.580 59.580 59.302 0.278 RESID 121 (K): CB 34.250 34.250 32.203 2.047 RESID 121 (K): H 7.700 7.700 7.709 -0.009 RESID 122 (V): N 120.070 120.070 120.322 -0.252 RESID 122 (V): HA 3.430 3.430 3.868 -0.438 RESID 122 (V): C 179.860 179.860 177.583 2.277 RESID 122 (V): CA 68.580 68.580 65.585 2.995 RESID 122 (V): CB 32.820 32.820 31.799 1.021 RESID 122 (V): H 7.890 7.890 8.254 -0.364 RESID 123 (D): N 122.270 122.270 120.560 1.710 RESID 123 (D): HA 4.470 4.470 4.373 0.097 RESID 123 (D): C 178.630 178.630 178.299 0.331 RESID 123 (D): CA 57.800 57.800 57.812 -0.012 RESID 123 (D): CB 42.020 42.020 41.014 1.006 RESID 123 (D): H 8.270 8.270 8.126 0.144 RESID 124 (E): N 119.600 119.600 119.496 0.104 RESID 124 (E): HA 3.970 3.970 4.048 -0.078 RESID 124 (E): C 179.920 179.920 179.054 0.866 RESID 124 (E): CA 60.060 60.060 59.106 0.954 RESID 124 (E): CB 29.970 29.970 29.434 0.535 RESID 124 (E): H 8.610 8.610 8.285 0.325 RESID 125 (A): N 120.070 120.070 121.243 -1.173 RESID 125 (A): HA 3.830 3.830 4.168 -0.338 RESID 125 (A): C 178.760 178.760 179.552 -0.792 RESID 125 (A): CA 55.380 55.380 54.829 0.551 RESID 125 (A): CB 20.140 20.140 18.454 1.686 RESID 125 (A): H 8.420 8.420 8.727 -0.307 RESID 126 (G): N 106.740 106.740 106.034 0.706 RESID 126 (G): C 175.740 175.740 175.881 -0.141 RESID 126 (G): CA 47.290 47.290 46.774 0.516 RESID 126 (G): H 8.200 8.200 8.427 -0.227 RESID 127 (K): N 120.920 120.920 121.902 -0.982 RESID 127 (K): HA 3.930 3.930 4.199 -0.269 RESID 127 (K): C 180.320 180.320 178.721 1.599 RESID 127 (K): CA 60.210 60.210 58.892 1.318 RESID 127 (K): CB 32.980 32.980 32.441 0.539 RESID 127 (K): H 8.000 8.000 7.919 0.081 RESID 128 (K): N 118.400 118.400 120.252 -1.852 RESID 128 (K): HA 4.170 4.170 4.143 0.027 RESID 128 (K): C 180.030 180.030 178.858 1.172 RESID 128 (K): CA 58.750 58.750 58.811 -0.061 RESID 128 (K): CB 32.270 32.270 31.967 0.303 RESID 128 (K): H 7.170 7.170 7.900 -0.730 RESID 129 (V): N 121.050 121.050 120.361 0.689 RESID 129 (V): HA 3.280 3.280 3.325 -0.045 RESID 129 (V): C 177.120 177.120 177.634 -0.514 RESID 129 (V): CA 67.350 67.350 66.644 0.706 RESID 129 (V): CB 31.630 31.630 30.727 0.903 RESID 129 (V): H 7.980 7.980 8.046 -0.066 RESID 130 (K): N 120.040 120.040 119.895 0.145 RESID 130 (K): HA 3.700 3.700 3.871 -0.171 RESID 130 (K): C 178.550 178.550 178.963 -0.413 RESID 130 (K): CA 60.330 60.330 60.135 0.195 RESID 130 (K): CB 33.770 33.770 32.303 1.467 RESID 130 (K): H 8.910 8.910 8.533 0.377 RESID 131 (A): N 119.570 119.570 122.101 -2.531 RESID 131 (A): HA 4.220 4.220 4.069 0.151 RESID 131 (A): C 180.520 180.520 179.396 1.124 RESID 131 (A): CA 55.220 55.220 55.072 0.148 RESID 131 (A): CB 18.470 18.470 18.156 0.314 RESID 131 (A): H 7.920 7.920 8.236 -0.316 RESID 132 (Y): N 120.510 120.510 120.257 0.253 RESID 132 (Y): HA 4.460 4.460 4.157 0.303 RESID 132 (Y): C 176.510 176.510 177.761 -1.251 RESID 132 (Y): CA 61.640 61.640 62.054 -0.414 RESID 132 (Y): CB 38.690 38.690 38.794 -0.104 RESID 132 (Y): H 7.930 7.930 8.039 -0.109 RESID 133 (L): N 117.290 117.290 118.650 -1.360 RESID 133 (L): HA 3.840 3.840 3.876 -0.036 RESID 133 (L): C 178.610 178.610 179.519 -0.909 RESID 133 (L): CA 57.720 57.720 57.765 -0.045 RESID 133 (L): CB 40.430 40.430 40.575 -0.145 RESID 133 (L): H 8.240 8.240 8.527 -0.287 RESID 134 (E): N 119.140 119.140 119.829 -0.689 RESID 134 (E): HA 3.860 3.860 4.100 -0.240 RESID 134 (E): C 180.200 180.200 178.917 1.283 RESID 134 (E): CA 59.940 59.940 59.210 0.730 RESID 134 (E): CB 29.810 29.810 29.453 0.357 RESID 134 (E): H 8.370 8.370 8.667 -0.297 RESID 135 (K): N 121.390 121.390 120.282 1.108 RESID 135 (K): HA 4.000 4.000 4.065 -0.065 RESID 135 (K): C 179.080 179.080 178.673 0.407 RESID 135 (K): CA 59.620 59.620 58.420 1.200 RESID 135 (K): CB 32.270 32.270 32.176 0.094 RESID 135 (K): H 7.820 7.820 7.786 0.034 RESID 136 (I): N 110.310 110.310 112.299 -1.989 RESID 136 (I): HA 4.300 4.300 3.996 0.304 RESID 136 (I): C 175.520 175.520 176.618 -1.098 RESID 136 (I): CA 62.430 62.430 61.839 0.591 RESID 136 (I): CB 37.980 37.980 38.361 -0.381 RESID 136 (I): H 7.380 7.380 7.555 -0.175 RESID 137 (G): N 106.680 106.680 107.921 -1.241 RESID 137 (G): C 174.160 174.160 173.848 0.312 RESID 137 (G): CA 45.470 45.470 44.450 1.020 RESID 137 (G): H 7.470 7.470 7.983 -0.513 RESID 138 (I): N 124.310 124.310 122.283 2.027 RESID 138 (I): HA 4.200 4.200 4.436 -0.236 RESID 138 (I): C 174.190 174.190 175.084 -0.894 RESID 138 (I): CA 59.380 59.380 58.835 0.545 RESID 138 (I): CB 37.340 37.340 38.161 -0.821 RESID 138 (I): H 8.530 8.530 8.313 0.217 RESID 139 (R): N 125.490 125.490 127.027 -1.537 RESID 139 (R): HA 4.620 4.620 4.616 0.004 RESID 139 (R): C 175.750 175.750 175.091 0.659 RESID 139 (R): CA 54.660 54.660 55.249 -0.590 RESID 139 (R): CB 33.140 33.140 31.520 1.621 RESID 139 (R): H 8.240 8.240 8.556 -0.316 RESID 140 (G): N 104.750 104.750 108.330 -3.580 RESID 140 (G): C 172.920 172.920 173.434 -0.514 RESID 140 (G): CA 45.430 45.430 44.516 0.914 RESID 140 (G): H 7.900 7.900 8.209 -0.309 RESID 141 (D): HA 4.510 4.510 4.644 -0.134 RESID 141 (D): C 175.060 175.060 176.648 -1.588 RESID 141 (D): CA 56.170 56.170 55.399 0.771 RESID 141 (D): CB 40.830 40.830 41.529 -0.699 RESID 142 (S): N 110.240 110.240 116.017 -5.777 RESID 142 (S): HA 4.740 4.740 4.707 0.033 RESID 142 (S): C 175.110 175.110 175.563 -0.453 RESID 142 (S): CA 55.700 55.700 56.847 -1.147 RESID 142 (S): CB 67.390 67.390 66.054 1.336 RESID 142 (S): H 7.560 7.560 7.953 -0.393 RESID 143 (V): N 122.950 122.950 122.084 0.866 RESID 143 (V): HA 3.730 3.730 3.812 -0.082 RESID 143 (V): C 176.230 176.230 176.922 -0.692 RESID 143 (V): CA 66.640 66.640 65.516 1.124 RESID 143 (V): CB 31.240 31.240 31.584 -0.344 RESID 143 (V): H 9.470 9.470 8.737 0.733 RESID 144 (E): N 121.390 121.390 121.140 0.250 RESID 144 (E): HA 3.640 3.640 4.106 -0.466 RESID 144 (E): C 176.880 176.880 177.984 -1.104 RESID 144 (E): CA 63.310 63.310 59.008 4.302 RESID 144 (E): CB 28.070 28.070 28.136 -0.066 RESID 144 (E): H 9.640 9.640 8.469 1.171 RESID 145 (A): N 118.770 118.770 122.419 -3.649 RESID 145 (A): HA 4.260 4.260 4.229 0.031 RESID 145 (A): C 180.350 180.350 179.604 0.746 RESID 145 (A): CA 54.780 54.780 54.409 0.371 RESID 145 (A): CB 19.190 19.190 17.988 1.202 RESID 145 (A): H 7.860 7.860 8.153 -0.293 RESID 146 (A): N 120.920 120.920 122.402 -1.482 RESID 146 (A): HA 4.140 4.140 3.972 0.168 RESID 146 (A): C 179.150 179.150 179.478 -0.328 RESID 146 (A): CA 55.260 55.260 55.123 0.137 RESID 146 (A): CB 18.790 18.790 18.479 0.311 RESID 146 (A): H 8.110 8.110 8.295 -0.185 RESID 147 (L): N 118.810 118.810 118.648 0.162 RESID 147 (L): HA 3.880 3.880 3.871 0.009 RESID 147 (L): C 179.080 179.080 178.781 0.299 RESID 147 (L): CA 58.390 58.390 58.030 0.360 RESID 147 (L): CB 42.260 42.260 41.354 0.906 RESID 147 (L): H 8.360 8.360 8.267 0.093 RESID 148 (D): N 121.620 121.620 119.435 2.185 RESID 148 (D): HA 4.520 4.520 4.232 0.288 RESID 148 (D): C 178.800 178.800 178.309 0.491 RESID 148 (D): CA 58.390 58.390 58.067 0.323 RESID 148 (D): CB 40.750 40.750 40.810 -0.060 RESID 148 (D): H 8.770 8.770 8.438 0.332 RESID 149 (N): N 118.630 118.630 117.879 0.751 RESID 149 (N): HA 4.570 4.570 4.463 0.107 RESID 149 (N): C 177.970 177.970 177.852 0.118 RESID 149 (N): CA 56.010 56.010 56.731 -0.721 RESID 149 (N): CB 38.610 38.610 38.865 -0.255 RESID 149 (N): H 7.960 7.960 8.009 -0.049 RESID 150 (L): N 120.030 120.030 120.714 -0.684 RESID 150 (L): HA 4.060 4.060 3.887 0.173 RESID 150 (L): C 177.790 177.790 179.063 -1.273 RESID 150 (L): CA 58.870 58.870 58.185 0.685 RESID 150 (L): CB 41.860 41.860 41.884 -0.024 RESID 150 (L): H 8.230 8.230 8.282 -0.052 RESID 151 (M): N 115.820 115.820 117.198 -1.378 RESID 151 (M): HA 4.390 4.390 3.935 0.455 RESID 151 (M): C 179.760 179.760 178.415 1.345 RESID 151 (M): CA 57.400 57.400 58.950 -1.550 RESID 151 (M): CB 31.080 31.080 32.384 -1.304 RESID 151 (M): H 8.800 8.800 8.503 0.297 RESID 152 (I): N 120.330 120.330 121.728 -1.398 RESID 152 (I): HA 3.840 3.840 3.788 0.052 RESID 152 (I): C 178.660 178.660 178.095 0.565 RESID 152 (I): CA 65.800 65.800 65.573 0.227 RESID 152 (I): CB 38.450 38.450 37.569 0.881 RESID 152 (I): H 8.540 8.540 8.516 0.024 RESID 153 (K): N 118.930 118.930 119.676 -0.746 RESID 153 (K): HA 4.200 4.200 4.173 0.027 RESID 153 (K): C 179.650 179.650 179.389 0.261 RESID 153 (K): CA 59.980 59.980 59.035 0.945 RESID 153 (K): CB 33.540 33.540 31.979 1.561 RESID 153 (K): H 7.510 7.510 7.930 -0.420 RESID 154 (V): N 119.810 119.810 120.421 -0.611 RESID 154 (V): HA 3.630 3.630 3.605 0.025 RESID 154 (V): C 178.350 178.350 178.212 0.138 RESID 154 (V): CA 67.230 67.230 66.823 0.407 RESID 154 (V): CB 32.740 32.740 31.351 1.389 RESID 154 (V): H 8.740 8.740 8.017 0.723 RESID 155 (Y): N 118.370 118.370 118.337 0.033 RESID 155 (Y): HA 4.270 4.270 4.223 0.047 RESID 155 (Y): C 178.580 178.580 178.571 0.009 RESID 155 (Y): CA 62.910 62.910 60.307 2.603 RESID 155 (Y): CB 37.980 37.980 36.959 1.021 RESID 155 (Y): H 8.520 8.520 8.203 0.317 RESID 156 (E): N 119.900 119.900 119.945 -0.045 RESID 156 (E): HA 4.180 4.180 4.062 0.118 RESID 156 (E): C 179.270 179.270 178.856 0.414 RESID 156 (E): CA 59.380 59.380 59.379 0.001 RESID 156 (E): CB 30.210 30.210 29.432 0.778 RESID 156 (E): H 8.250 8.250 8.705 -0.455 RESID 157 (I): N 119.510 119.510 119.466 0.044 RESID 157 (I): HA 4.080 4.080 3.935 0.145 RESID 157 (I): C 177.890 177.890 178.456 -0.566 RESID 157 (I): CA 63.310 63.310 63.374 -0.064 RESID 157 (I): CB 38.210 38.210 37.198 1.012 RESID 157 (I): H 7.630 7.630 7.822 -0.192 RESID 158 (T): N 114.240 114.240 115.894 -1.654 RESID 158 (T): HA 4.130 4.130 4.144 -0.014 RESID 158 (T): C 175.530 175.530 176.005 -0.475 RESID 158 (T): CA 64.460 64.460 66.176 -1.716 RESID 158 (T): CB 69.610 69.610 69.057 0.553 RESID 158 (T): H 7.770 7.770 8.135 -0.365 RESID 159 (K): N 120.280 120.280 119.228 1.052 RESID 159 (K): HA 4.310 4.310 4.388 -0.078 RESID 159 (K): C 177.420 177.420 177.354 0.066 RESID 159 (K): CA 57.400 57.400 56.754 0.646 RESID 159 (K): CB 33.220 33.220 33.771 -0.551 RESID 159 (K): H 7.890 7.890 8.146 -0.256 RESID 160 (G): N 107.910 107.910 109.948 -2.038 RESID 160 (G): C 174.430 174.430 173.316 1.114 RESID 160 (G): CA 45.980 45.980 44.385 1.595 RESID 160 (G): H 7.930 7.930 7.995 -0.065 RESID 161 (T): N 113.570 113.570 114.610 -1.040 RESID 161 (T): HA 4.390 4.390 3.988 0.402 RESID 161 (T): C 174.790 174.790 174.172 0.618 RESID 161 (T): CA 61.960 61.960 62.910 -0.950 RESID 161 (T): CB 70.010 70.010 69.407 0.603 RESID 161 (T): H 7.970 7.970 8.206 -0.236 RESID 162 (V): N 121.980 121.980 122.981 -1.001 RESID 162 (V): HA 4.120 4.120 3.975 0.145 RESID 162 (V): C 176.300 176.300 175.629 0.671 RESID 162 (V): CA 62.830 62.830 63.086 -0.256 RESID 162 (V): CB 33.060 33.060 32.564 0.496 RESID 162 (V): H 8.130 8.130 8.504 -0.374 RESID 163 (E): N 124.140 124.140 127.445 -3.305 RESID 163 (E): HA 4.310 4.310 4.590 -0.280 RESID 163 (E): C 176.870 176.870 174.781 2.089 RESID 163 (E): CA 57.080 57.080 55.048 2.032 RESID 163 (E): CB 30.440 30.440 33.249 -2.809 RESID 163 (E): H 8.490 8.490 9.592 -1.102 RESID 164 (S): N 116.800 116.800 113.955 2.845 RESID 164 (S): HA 4.430 4.430 4.218 0.212 RESID 164 (S): C 174.940 174.940 173.537 1.403 RESID 164 (S): CA 59.070 59.070 59.210 -0.140 RESID 164 (S): CB 64.220 64.220 62.759 1.461 RESID 164 (S): H 8.300 8.300 8.577 -0.277 RESID 165 (S): C 174.660 174.660 172.820 1.840 RESID 165 (S): CA 58.870 58.870 59.104 -0.234 RESID 165 (S): CB 64.060 64.060 64.762 -0.702 RESID 166 (A): N 125.490 125.490 123.496 1.994 RESID 166 (A): HA 4.350 4.350 4.790 -0.440 RESID 166 (A): C 177.780 177.780 177.181 0.599 RESID 166 (A): CA 53.000 53.000 52.059 0.941 RESID 166 (A): CB 19.340 19.340 20.145 -0.805 RESID 166 (A): H 8.180 8.180 8.497 -0.317 RESID 167 (Q): N 118.690 118.690 121.113 -2.423 RESID 167 (Q): HA 4.340 4.340 4.248 0.092 RESID 167 (Q): C 176.680 176.680 177.117 -0.437 RESID 167 (Q): CA 56.250 56.250 56.646 -0.396 RESID 167 (Q): CB 29.650 29.650 29.699 -0.049 RESID 167 (Q): H 8.170 8.170 9.066 -0.896 RESID 168 (G): N 109.670 109.670 108.283 1.387 RESID 168 (G): C 174.460 174.460 173.530 0.930 RESID 168 (G): CA 45.670 45.670 44.152 1.518 RESID 168 (G): H 8.250 8.250 7.636 0.614 RESID 169 (T): N 112.660 112.660 116.553 -3.893 RESID 169 (T): HA 4.360 4.360 4.279 0.081 RESID 169 (T): C 174.720 174.720 174.901 -0.181 RESID 169 (T): CA 62.080 62.080 61.739 0.341 RESID 169 (T): CB 69.930 69.930 69.446 0.484 RESID 169 (T): H 8.070 8.070 8.213 -0.143 RESID 170 (D): N 123.090 123.090 123.239 -0.149 RESID 170 (D): HA 4.700 4.700 4.635 0.065 RESID 170 (D): C 176.130 176.130 174.872 1.258 RESID 170 (D): CA 54.780 54.780 54.026 0.754 RESID 170 (D): CB 42.260 42.260 41.745 0.515 RESID 170 (D): H 8.170 8.170 8.425 -0.255 RESID 171 (S): N 117.110 117.110 114.602 2.508 RESID 171 (S): HA 4.430 4.430 4.511 -0.081 RESID 171 (S): C 174.770 174.770 174.744 0.026 RESID 171 (S): CA 57.960 57.960 57.103 0.856 RESID 171 (S): CB 64.940 64.940 64.861 0.079 RESID 171 (S): H 8.450 8.450 7.955 0.495 RESID 172 (E): N 122.970 122.970 121.520 1.450 RESID 172 (E): HA 4.030 4.030 3.988 0.042 RESID 172 (E): C 178.860 178.860 177.725 1.135 RESID 172 (E): CA 59.700 59.700 60.178 -0.478 RESID 172 (E): CB 29.650 29.650 29.819 -0.169 RESID 172 (E): H 8.830 8.830 8.964 -0.134 RESID 173 (E): N 119.750 119.750 117.763 1.987 RESID 173 (E): HA 3.980 3.980 4.098 -0.118 RESID 173 (E): C 178.920 178.920 178.377 0.543 RESID 173 (E): CA 60.060 60.060 58.456 1.604 RESID 173 (E): CB 29.730 29.730 28.218 1.512 RESID 173 (E): H 8.580 8.580 8.477 0.103 RESID 174 (L): N 121.860 121.860 122.200 -0.340 RESID 174 (L): HA 4.180 4.180 3.996 0.184 RESID 174 (L): C 178.210 178.210 178.393 -0.183 RESID 174 (L): CA 57.880 57.880 57.837 0.043 RESID 174 (L): CB 41.150 41.150 41.968 -0.818 RESID 174 (L): H 7.920 7.920 7.558 0.362 RESID 175 (K): N 118.740 118.740 119.011 -0.271 RESID 175 (K): HA 3.780 3.780 3.932 -0.152 RESID 175 (K): C 178.700 178.700 179.160 -0.460 RESID 175 (K): CA 61.170 61.170 60.262 0.908 RESID 175 (K): CB 32.430 32.430 32.382 0.048 RESID 175 (K): H 8.340 8.340 8.186 0.154 RESID 176 (T): N 113.820 113.820 116.489 -2.669 RESID 176 (T): HA 3.840 3.840 4.002 -0.162 RESID 176 (T): C 176.620 176.620 176.371 0.249 RESID 176 (T): CA 66.910 66.910 66.921 -0.011 RESID 176 (T): CB 69.610 69.610 68.583 1.027 RESID 176 (T): H 7.950 7.950 8.392 -0.442 RESID 177 (L): N 124.380 124.380 122.727 1.653 RESID 177 (L): HA 3.830 3.830 3.992 -0.162 RESID 177 (L): C 177.790 177.790 177.616 0.174 RESID 177 (L): CA 57.990 57.990 57.854 0.136 RESID 177 (L): CB 42.580 42.580 41.030 1.550 RESID 177 (L): H 7.480 7.480 7.959 -0.479 RESID 178 (L): N 117.230 117.230 118.322 -1.092 RESID 178 (L): HA 3.840 3.840 3.844 -0.004 RESID 178 (L): C 179.540 179.540 179.553 -0.013 RESID 178 (L): CA 58.390 58.390 57.375 1.015 RESID 178 (L): CB 42.340 42.340 41.285 1.055 RESID 178 (L): H 8.670 8.670 8.070 0.600 RESID 179 (L): N 119.230 119.230 121.506 -2.276 RESID 179 (L): HA 4.080 4.080 4.074 0.006 RESID 179 (L): C 179.310 179.310 178.694 0.616 RESID 179 (L): CA 58.390 58.390 58.284 0.106 RESID 179 (L): CB 42.020 42.020 41.130 0.890 RESID 179 (L): H 7.940 7.940 8.394 -0.454 RESID 180 (K): N 121.910 121.910 120.498 1.412 RESID 180 (K): HA 4.190 4.190 4.164 0.026 RESID 180 (K): C 178.740 178.740 178.906 -0.166 RESID 180 (K): CA 59.180 59.180 58.769 0.411 RESID 180 (K): CB 31.870 31.870 31.896 -0.026 RESID 180 (K): H 7.420 7.420 8.170 -0.750 RESID 181 (F): N 118.220 118.220 118.335 -0.115 RESID 181 (F): HA 4.750 4.750 4.174 0.576 RESID 181 (F): C 178.520 178.520 177.837 0.683 RESID 181 (F): CA 57.080 57.080 60.888 -3.808 RESID 181 (F): CB 37.980 37.980 38.125 -0.145 RESID 181 (F): H 9.000 9.000 8.597 0.403 RESID 182 (S): N 113.300 113.300 115.083 -1.783 RESID 182 (S): HA 3.930 3.930 4.094 -0.164 RESID 182 (S): C 177.080 177.080 176.785 0.295 RESID 182 (S): CA 62.000 62.000 62.602 -0.602 RESID 182 (S): CB 63.510 63.510 63.158 0.352 RESID 182 (S): H 8.620 8.620 8.732 -0.112 RESID 183 (E): N 121.540 121.540 120.977 0.563 RESID 183 (E): HA 4.070 4.070 4.012 0.058 RESID 183 (E): C 179.860 179.860 178.792 1.068 RESID 183 (E): CA 59.780 59.780 59.402 0.378 RESID 183 (E): CB 29.890 29.890 29.619 0.271 RESID 183 (E): H 8.250 8.250 8.054 0.196 RESID 184 (D): N 121.740 121.740 121.260 0.480 RESID 184 (D): HA 4.510 4.510 4.382 0.128 RESID 184 (D): C 179.570 179.570 178.505 1.065 RESID 184 (D): CA 57.560 57.560 57.763 -0.203 RESID 184 (D): CB 40.990 40.990 40.914 0.076 RESID 184 (D): H 8.840 8.840 8.495 0.345 RESID 185 (L): N 121.420 121.420 120.467 0.953 RESID 185 (L): HA 4.130 4.130 4.083 0.047 RESID 185 (L): C 178.840 178.840 178.654 0.186 RESID 185 (L): CA 58.230 58.230 58.240 -0.011 RESID 185 (L): CB 42.650 42.650 41.685 0.965 RESID 185 (L): H 8.350 8.350 8.350 0.000 RESID 186 (K): N 119.640 119.640 118.374 1.266 RESID 186 (K): HA 4.120 4.120 4.003 0.117 RESID 186 (K): C 178.820 178.820 179.361 -0.541 RESID 186 (K): CA 59.740 59.740 58.924 0.816 RESID 186 (K): CB 32.510 32.510 31.777 0.733 RESID 186 (K): H 8.220 8.220 8.231 -0.011 RESID 187 (A): N 120.160 120.160 122.472 -2.312 RESID 187 (A): HA 4.160 4.160 4.074 0.086 RESID 187 (A): C 180.450 180.450 179.425 1.025 RESID 187 (A): CA 55.140 55.140 55.289 -0.150 RESID 187 (A): CB 18.470 18.470 18.303 0.167 RESID 187 (A): H 8.010 8.010 8.692 -0.682 RESID 188 (E): N 117.930 117.930 118.210 -0.280 RESID 188 (E): HA 4.180 4.180 3.884 0.296 RESID 188 (E): C 178.780 178.780 178.976 -0.196 RESID 188 (E): CA 58.830 58.830 59.367 -0.537 RESID 188 (E): CB 29.970 29.970 29.373 0.597 RESID 188 (E): H 7.640 7.640 8.071 -0.431 RESID 189 (Q): N 117.230 117.230 120.204 -2.974 RESID 189 (Q): HA 4.230 4.230 3.483 0.747 RESID 189 (Q): C 179.190 179.190 177.755 1.435 RESID 189 (Q): CA 59.740 59.740 58.900 0.840 RESID 189 (Q): CB 29.650 29.650 28.488 1.162 RESID 189 (Q): H 8.280 8.280 8.215 0.065 RESID 190 (E): N 118.340 118.340 119.578 -1.238 RESID 190 (E): HA 4.120 4.120 4.023 0.097 RESID 190 (E): C 178.210 178.210 179.323 -1.113 RESID 190 (E): CA 58.750 58.750 59.103 -0.353 RESID 190 (E): CB 29.970 29.970 29.178 0.792 RESID 190 (E): H 8.250 8.250 8.119 0.131 RESID 191 (L): N 118.930 118.930 120.547 -1.617 RESID 191 (L): HA 4.090 4.090 3.914 0.176 RESID 191 (L): C 178.500 178.500 179.464 -0.964 RESID 191 (L): CA 57.000 57.000 58.045 -1.045 RESID 191 (L): CB 42.500 42.500 41.763 0.737 RESID 191 (L): H 7.530 7.530 8.114 -0.584 RESID 192 (H): N 115.650 115.650 117.345 -1.695 RESID 192 (H): HA 4.720 4.720 4.320 0.400 RESID 192 (H): C 176.090 176.090 177.390 -1.300 RESID 192 (H): CA 56.690 56.690 57.938 -1.248 RESID 192 (H): CB 30.760 30.760 30.064 0.696 RESID 192 (H): H 7.450 7.450 8.156 -0.706 RESID 193 (S): N 115.480 115.480 115.548 -0.068 RESID 193 (S): HA 4.310 4.310 4.045 0.265 RESID 193 (S): CA 60.180 60.180 62.040 -1.860 RESID 193 (S): CB 64.060 64.060 62.718 1.342 RESID 193 (S): H 8.020 8.020 8.343 -0.323 RESID 194 (E): C 177.410 177.410 179.184 -1.774 RESID 194 (E): CA 57.840 57.840 59.151 -1.311 RESID 194 (E): CB 29.890 29.890 29.179 0.711 RESID 195 (A): N 122.910 122.910 121.822 1.088 RESID 195 (A): HA 4.190 4.190 4.110 0.080 RESID 195 (A): C 178.610 178.610 178.953 -0.343 RESID 195 (A): CA 53.790 53.790 54.682 -0.892 RESID 195 (A): CB 19.260 19.260 18.679 0.581 RESID 195 (A): H 8.020 8.020 7.558 0.462 RESID 196 (K): N 117.770 117.770 115.375 2.395 RESID 196 (K): HA 4.260 4.260 4.258 0.002 RESID 196 (K): C 177.400 177.400 177.198 0.202 RESID 196 (K): CA 57.000 57.000 55.855 1.145 RESID 196 (K): CB 32.740 32.740 32.969 -0.229 RESID 196 (K): H 7.990 7.990 7.676 0.314 RESID 197 (G): N 109.010 109.010 109.859 -0.849 RESID 197 (G): C 175.770 175.770 175.476 0.294 RESID 197 (G): CA 46.100 46.100 45.138 0.962 RESID 197 (G): H 8.220 8.220 7.683 0.537 RESID 198 (G): N 109.150 109.150 108.760 0.390 RESID 198 (G): C 174.760 174.760 175.014 -0.254 RESID 198 (G): CA 46.930 46.930 47.270 -0.340 RESID 198 (G): H 8.210 8.210 8.677 -0.467 RESID 199 (E): N 121.560 121.560 120.778 0.782 RESID 199 (E): HA 4.020 4.020 3.978 0.042 RESID 199 (E): C 178.500 178.500 178.160 0.340 RESID 199 (E): CA 59.900 59.900 58.820 1.080 RESID 199 (E): CB 29.570 29.570 27.869 1.700 RESID 199 (E): H 8.510 8.510 8.572 -0.062 RESID 200 (A): N 122.390 122.390 122.658 -0.268 RESID 200 (A): HA 4.200 4.200 4.102 0.098 RESID 200 (A): C 180.360 180.360 179.614 0.746 RESID 200 (A): CA 54.780 54.780 54.697 0.083 RESID 200 (A): CB 18.390 18.390 18.215 0.175 RESID 200 (A): H 8.190 8.190 7.456 0.734 RESID 201 (L): N 120.800 120.800 119.717 1.083 RESID 201 (L): HA 4.210 4.210 3.915 0.295 RESID 201 (L): C 179.270 179.270 179.217 0.053 RESID 201 (L): CA 57.680 57.680 57.899 -0.219 RESID 201 (L): CB 42.180 42.180 41.591 0.589 RESID 201 (L): H 7.720 7.720 8.111 -0.391 RESID 202 (L): N 120.680 120.680 120.241 0.439 RESID 202 (L): HA 3.980 3.980 3.980 0.000 RESID 202 (L): C 179.030 179.030 178.835 0.195 RESID 202 (L): CA 58.430 58.430 57.674 0.756 RESID 202 (L): CB 41.620 41.620 41.392 0.228 RESID 202 (L): H 8.470 8.470 8.647 -0.177 RESID 203 (S): N 113.290 113.290 115.651 -2.361 RESID 203 (S): HA 4.180 4.180 4.114 0.066 RESID 203 (S): C 177.300 177.300 176.845 0.455 RESID 203 (S): CA 62.080 62.080 62.612 -0.532 RESID 203 (S): CB 63.030 63.030 62.738 0.292 RESID 203 (S): H 8.210 8.210 8.289 -0.079 RESID 204 (S): N 117.500 117.500 119.144 -1.644 RESID 204 (S): HA 4.050 4.050 4.216 -0.166 RESID 204 (S): C 177.570 177.570 176.494 1.076 RESID 204 (S): CA 61.880 61.880 61.514 0.367 RESID 204 (S): CB 63.510 63.510 62.744 0.766 RESID 204 (S): H 7.730 7.730 8.053 -0.323 RESID 205 (M): N 122.500 122.500 122.319 0.181 RESID 205 (M): HA 4.140 4.140 3.986 0.154 RESID 205 (M): C 177.680 177.680 178.334 -0.654 RESID 205 (M): CA 60.140 60.140 60.035 0.105 RESID 205 (M): CB 33.460 33.460 32.458 1.002 RESID 205 (M): H 8.170 8.170 8.764 -0.594 RESID 206 (K): N 121.410 121.410 118.786 2.624 RESID 206 (K): HA 3.750 3.750 3.890 -0.140 RESID 206 (K): C 178.780 178.780 179.353 -0.573 RESID 206 (K): CA 60.330 60.330 59.901 0.429 RESID 206 (K): CB 32.270 32.270 32.373 -0.103 RESID 206 (K): H 8.810 8.810 8.330 0.480 RESID 207 (T): N 116.580 116.580 116.695 -0.115 RESID 207 (T): HA 4.060 4.060 4.021 0.039 RESID 207 (T): C 176.730 176.730 176.947 -0.217 RESID 207 (T): CA 67.150 67.150 66.776 0.374 RESID 207 (T): CB 69.220 69.220 68.477 0.743 RESID 207 (T): H 7.930 7.930 8.015 -0.085 RESID 208 (Q): N 121.390 121.390 121.176 0.214 RESID 208 (Q): HA 4.060 4.060 4.083 -0.023 RESID 208 (Q): C 178.550 178.550 178.677 -0.127 RESID 208 (Q): CA 59.300 59.300 59.122 0.178 RESID 208 (Q): CB 28.860 28.860 28.828 0.033 RESID 208 (Q): H 7.600 7.600 8.404 -0.804 RESID 209 (H): N 122.360 122.360 119.022 3.338 RESID 209 (H): HA 3.830 3.830 4.284 -0.454 RESID 209 (H): C 176.390 176.390 176.785 -0.395 RESID 209 (H): CA 61.720 61.720 60.416 1.304 RESID 209 (H): CB 29.100 29.100 30.210 -1.110 RESID 209 (H): H 8.980 8.980 8.633 0.347 RESID 210 (D): N 120.740 120.740 120.082 0.658 RESID 210 (D): HA 4.350 4.350 4.411 -0.061 RESID 210 (D): C 179.490 179.490 178.191 1.299 RESID 210 (D): CA 57.920 57.920 57.551 0.369 RESID 210 (D): CB 40.590 40.590 41.039 -0.449 RESID 210 (D): H 8.770 8.770 8.195 0.575 RESID 211 (E): N 119.010 119.010 120.526 -1.516 RESID 211 (E): HA 3.970 3.970 3.988 -0.018 RESID 211 (E): C 179.070 179.070 178.846 0.224 RESID 211 (E): CA 59.300 59.300 59.558 -0.258 RESID 211 (E): CB 29.490 29.490 29.726 -0.236 RESID 211 (E): H 7.850 7.850 8.206 -0.356 RESID 212 (L): N 122.500 122.500 120.287 2.213 RESID 212 (L): HA 4.070 4.070 3.996 0.074 RESID 212 (L): C 179.340 179.340 179.507 -0.167 RESID 212 (L): CA 58.390 58.390 57.955 0.435 RESID 212 (L): CB 42.180 42.180 41.850 0.330 RESID 212 (L): H 8.070 8.070 8.044 0.026 RESID 213 (L): N 118.110 118.110 118.598 -0.488 RESID 213 (L): HA 4.200 4.200 3.656 0.544 RESID 213 (L): C 179.610 179.610 178.895 0.715 RESID 213 (L): CA 58.750 58.750 58.290 0.460 RESID 213 (L): CB 41.230 41.230 41.189 0.041 RESID 213 (L): H 8.370 8.370 7.962 0.408 RESID 214 (K): N 117.290 117.290 119.714 -2.424 RESID 214 (K): HA 3.830 3.830 3.806 0.024 RESID 214 (K): C 179.900 179.900 178.722 1.178 RESID 214 (K): CA 60.330 60.330 59.838 0.492 RESID 214 (K): CB 32.350 32.350 32.354 -0.004 RESID 214 (K): H 7.560 7.560 8.288 -0.728 RESID 215 (K): N 120.330 120.330 118.955 1.375 RESID 215 (K): HA 4.020 4.020 4.049 -0.029 RESID 215 (K): C 180.550 180.550 179.434 1.116 RESID 215 (K): CA 60.100 60.100 59.017 1.083 RESID 215 (K): CB 32.740 32.740 31.919 0.821 RESID 215 (K): H 7.830 7.830 7.945 -0.115 RESID 216 (F): N 117.370 117.370 118.103 -0.733 RESID 216 (F): HA 4.080 4.080 4.152 -0.072 RESID 216 (F): C 178.200 178.200 177.259 0.941 RESID 216 (F): CA 62.120 62.120 61.145 0.975 RESID 216 (F): CB 39.720 39.720 38.448 1.272 RESID 216 (F): H 8.010 8.010 8.321 -0.311 RESID 217 (A): N 118.990 118.990 120.035 -1.045 RESID 217 (A): HA 4.110 4.110 4.167 -0.057 RESID 217 (A): C 177.330 177.330 178.370 -1.040 RESID 217 (A): CA 53.750 53.750 53.960 -0.210 RESID 217 (A): CB 17.600 17.600 18.543 -0.942 RESID 217 (A): H 7.720 7.720 8.004 -0.284 RESID 218 (A): N 118.690 118.690 120.529 -1.839 RESID 218 (A): HA 4.360 4.360 4.381 -0.021 RESID 218 (A): C 177.930 177.930 177.677 0.253 RESID 218 (A): CA 52.090 52.090 52.802 -0.712 RESID 218 (A): CB 19.740 19.740 19.464 0.276 RESID 218 (A): H 7.280 7.280 7.805 -0.525 RESID 219 (L): N 119.980 119.980 120.392 -0.412 RESID 219 (L): HA 4.270 4.270 4.541 -0.271 RESID 219 (L): C 176.150 176.150 175.309 0.841 RESID 219 (L): CA 56.170 56.170 54.495 1.675 RESID 219 (L): CB 42.810 42.810 44.109 -1.299 RESID 219 (L): H 7.050 7.050 7.647 -0.597 RESID 220 (T): N 112.070 112.070 112.948 -0.878 RESID 220 (T): HA 4.700 4.700 4.869 -0.169 RESID 220 (T): C 173.400 173.400 172.904 0.496 RESID 220 (T): CA 58.190 58.190 58.200 -0.010 RESID 220 (T): CB 70.960 70.960 69.281 1.679 RESID 220 (T): H 8.040 8.040 8.046 -0.006 RESID 221 (P): HA 4.710 4.710 4.644 0.066 RESID 221 (P): C 176.720 176.720 176.660 0.060 RESID 221 (P): CA 62.910 62.910 62.351 0.559 RESID 221 (P): CB 34.250 34.250 32.273 1.977 RESID 222 (T): N 120.460 120.460 119.452 1.008 RESID 222 (T): HA 4.250 4.250 4.284 -0.034 RESID 222 (T): C 175.190 175.190 174.610 0.580 RESID 222 (T): CA 64.650 64.650 62.408 2.242 RESID 222 (T): CB 70.410 70.410 68.067 2.343 RESID 222 (T): H 8.530 8.530 8.417 0.113 RESID 223 (F): N 122.260 122.260 122.188 0.072 RESID 223 (F): HA 4.990 4.990 4.777 0.213 RESID 223 (F): C 172.560 172.560 174.776 -2.216 RESID 223 (F): CA 56.770 56.770 57.063 -0.293 RESID 223 (F): CB 40.590 40.590 39.181 1.409 RESID 223 (F): H 8.950 8.950 7.375 1.575 RESID 224 (L): N 123.440 123.440 120.324 3.116 RESID 224 (L): HA 4.670 4.670 4.596 0.074 RESID 224 (L): C 175.090 175.090 176.809 -1.719 RESID 224 (L): CA 54.030 54.030 53.965 0.065 RESID 224 (L): CB 46.300 46.300 43.286 3.014 RESID 224 (L): H 7.210 7.210 7.310 -0.100 RESID 225 (T): N 113.010 113.010 115.801 -2.791 RESID 225 (T): HA 4.790 4.790 4.628 0.162 RESID 225 (T): C 176.130 176.130 174.181 1.949 RESID 225 (T): CA 59.860 59.860 61.164 -1.304 RESID 225 (T): CB 72.860 72.860 70.322 2.538 RESID 225 (T): H 9.200 9.200 8.126 1.074 RESID 226 (S): N 115.350 115.350 117.090 -1.740 RESID 226 (S): C 177.410 177.410 175.924 1.486 RESID 226 (S): CA 57.400 57.400 57.674 -0.274 RESID 226 (S): CB 66.200 66.200 63.898 2.302 RESID 226 (S): H 8.830 8.830 8.306 0.524 RESID 227 (E): N 121.200 121.200 119.888 1.312 RESID 227 (E): HA 4.020 4.020 3.840 0.180 RESID 227 (E): C 177.680 177.680 177.245 0.435 RESID 227 (E): CA 59.500 59.500 58.558 0.942 RESID 227 (E): CB 29.570 29.570 29.394 0.176 RESID 227 (E): H 8.320 8.320 8.798 -0.478 RESID 228 (D): N 115.350 115.350 118.256 -2.906 RESID 228 (D): HA 4.550 4.550 4.394 0.156 RESID 228 (D): C 177.640 177.640 177.531 0.109 RESID 228 (D): CA 57.400 57.400 56.598 0.802 RESID 228 (D): CB 43.050 43.050 40.612 2.438 RESID 228 (D): H 7.570 7.570 8.142 -0.572 RESID 229 (I): N 108.150 108.150 113.074 -4.924 RESID 229 (I): HA 4.510 4.510 4.419 0.091 RESID 229 (I): C 173.130 173.130 177.562 -4.432 RESID 229 (I): CA 61.290 61.290 62.582 -1.292 RESID 229 (I): CB 39.400 39.400 39.002 0.398 RESID 229 (I): H 7.190 7.190 7.769 -0.579 RESID 230 (S): N 115.290 115.290 115.347 -0.057 RESID 230 (S): HA 4.760 4.760 3.790 0.970 RESID 230 (S): C 176.060 176.060 174.491 1.569 RESID 230 (S): CA 57.920 57.920 56.809 1.111 RESID 230 (S): CB 66.120 66.120 61.838 4.282 RESID 230 (S): H 7.460 7.460 8.096 -0.636 RESID 231 (G): C 173.260 173.260 173.201 0.059 RESID 231 (G): CA 45.550 45.550 44.599 0.951 RESID 232 (Y): N 115.290 115.290 117.658 -2.368 RESID 232 (Y): HA 4.700 4.700 4.564 0.136 RESID 232 (Y): C 172.820 172.820 173.799 -0.979 RESID 232 (Y): CA 55.100 55.100 55.422 -0.322 RESID 232 (Y): CB 39.800 39.800 38.888 0.912 RESID 232 (Y): H 7.370 7.370 7.326 0.044 RESID 233 (L): N 120.980 120.980 123.165 -2.185 RESID 233 (L): HA 4.430 4.430 4.387 0.043 RESID 233 (L): C 176.360 176.360 177.318 -0.958 RESID 233 (L): CA 55.660 55.660 54.556 1.104 RESID 233 (L): CB 40.430 40.430 41.738 -1.308 RESID 233 (L): H 8.830 8.830 8.384 0.446 RESID 234 (T): N 116.170 116.170 114.616 1.554 RESID 234 (T): HA 4.010 4.010 3.337 0.673 RESID 234 (T): C 173.070 173.070 173.661 -0.591 RESID 234 (T): CA 62.910 62.910 63.672 -0.762 RESID 234 (T): CB 70.170 70.170 69.015 1.155 RESID 234 (T): H 8.050 8.050 8.112 -0.062 RESID 235 (V): N 117.640 117.640 121.612 -3.972 RESID 235 (V): HA 4.210 4.210 4.222 -0.012 RESID 235 (V): C 172.330 172.330 173.833 -1.503 RESID 235 (V): CA 58.750 58.750 57.833 0.917 RESID 235 (V): CB 35.880 35.880 32.028 3.852 RESID 235 (V): H 7.160 7.160 7.753 -0.593 RESID 236 (P): HA 4.190 4.190 4.677 -0.487 RESID 236 (P): C 173.710 173.710 175.450 -1.740 RESID 236 (P): CA 62.830 62.830 61.349 1.481 RESID 236 (P): CB 32.270 32.270 32.959 -0.689 RESID 237 (E): N 113.540 113.540 118.178 -4.638 RESID 237 (E): HA 4.380 4.380 4.123 0.257 RESID 237 (E): C 176.690 176.690 178.388 -1.698 RESID 237 (E): CA 53.750 53.750 55.866 -2.116 RESID 237 (E): CB 33.220 33.220 30.481 2.739 RESID 237 (E): H 7.930 7.930 8.261 -0.331 RESID 238 (Y): N 119.400 119.400 121.845 -2.445 RESID 238 (Y): HA 4.000 4.000 3.891 0.109 RESID 238 (Y): C 177.610 177.610 176.964 0.646 RESID 238 (Y): CA 62.630 62.630 60.577 2.053 RESID 238 (Y): CB 37.740 37.740 38.501 -0.761 RESID 238 (Y): H 8.490 8.490 8.791 -0.301 RESID 239 (G): N 104.160 104.160 103.556 0.604 RESID 239 (G): C 173.350 173.350 172.907 0.443 RESID 239 (G): CA 45.270 45.270 44.445 0.825 RESID 239 (G): H 7.960 7.960 8.765 -0.805 RESID 240 (A): N 121.860 121.860 124.271 -2.411 RESID 240 (A): HA 4.170 4.170 4.662 -0.492 RESID 240 (A): C 172.160 172.160 175.266 -3.106 RESID 240 (A): CA 50.110 50.110 49.560 0.550 RESID 240 (A): CB 20.930 20.930 18.516 2.414 RESID 240 (A): H 6.910 6.910 8.071 -1.161 RESID 241 (P): HA 4.550 4.550 2.601 1.949 RESID 241 (P): C 176.610 176.610 176.577 0.033 RESID 241 (P): CA 61.520 61.520 63.684 -2.164 RESID 241 (P): CB 33.300 33.300 31.607 1.693 RESID 242 (M): N 114.000 114.000 114.470 -0.470 RESID 242 (M): HA 4.390 4.390 4.002 0.388 RESID 242 (M): C 173.960 173.960 174.708 -0.748 RESID 242 (M): CA 54.660 54.660 55.422 -0.762 RESID 242 (M): CB 34.170 34.170 32.258 1.912 RESID 242 (M): H 8.040 8.040 7.769 0.271 RESID 243 (N): N 119.570 119.570 123.463 -3.893 RESID 243 (N): HA 4.940 4.940 4.866 0.074 RESID 243 (N): C 174.320 174.320 175.325 -1.005 RESID 243 (N): CA 53.080 53.080 52.196 0.884 RESID 243 (N): CB 38.850 38.850 37.510 1.340 RESID 243 (N): H 7.960 7.960 8.400 -0.440 RESID 244 (A): N 132.250 132.250 126.690 5.560 RESID 244 (A): C 181.580 181.580 178.578 3.002 RESID 244 (A): CA 55.770 55.770 55.664 0.106 RESID 244 (A): CB 19.030 19.030 18.792 0.238 RESID 244 (A): H 12.110 12.110 7.707 4.403 RESID 245 (A): N 125.780 125.780 120.486 5.294 RESID 245 (A): HA 3.870 3.870 4.027 -0.157 RESID 245 (A): C 180.640 180.640 179.756 0.884 RESID 245 (A): CA 55.660 55.660 55.150 0.510 RESID 245 (A): CB 17.840 17.840 18.100 -0.260 RESID 245 (A): H 10.240 10.240 8.652 1.588 RESID 246 (K): N 119.810 119.810 119.398 0.412 RESID 246 (K): HA 3.830 3.830 4.129 -0.299 RESID 246 (K): C 180.500 180.500 178.382 2.118 RESID 246 (K): CA 59.900 59.900 59.011 0.889 RESID 246 (K): CB 31.320 31.320 32.432 -1.112 RESID 246 (K): H 8.470 8.470 7.650 0.820 RESID 247 (W): N 121.170 121.170 121.956 -0.786 RESID 247 (W): HA 4.620 4.620 4.347 0.273 RESID 247 (W): C 176.510 176.510 177.739 -1.229 RESID 247 (W): CA 59.820 59.820 59.545 0.275 RESID 247 (W): CB 29.570 29.570 29.712 -0.142 RESID 247 (W): H 8.330 8.330 8.286 0.044 RESID 248 (A): N 119.130 119.130 120.209 -1.079 RESID 248 (A): HA 4.540 4.540 3.734 0.806 RESID 248 (A): C 182.110 182.110 179.469 2.641 RESID 248 (A): CA 54.190 54.190 54.778 -0.588 RESID 248 (A): CB 18.710 18.710 18.114 0.596 RESID 248 (A): H 7.990 7.990 8.662 -0.672 RESID 249 (K): N 116.000 116.000 119.565 -3.565 RESID 249 (K): HA 3.970 3.970 4.080 -0.110 RESID 249 (K): C 179.380 179.380 178.786 0.594 RESID 249 (K): CA 58.710 58.710 59.524 -0.814 RESID 249 (K): CB 32.510 32.510 32.712 -0.202 RESID 249 (K): H 6.900 6.900 7.853 -0.953 RESID 250 (V): N 122.270 122.270 116.852 5.418 RESID 250 (V): HA 3.340 3.340 3.779 -0.439 RESID 250 (V): C 178.160 178.160 177.850 0.310 RESID 250 (V): CA 66.760 66.760 66.206 0.554 RESID 250 (V): CB 30.840 30.840 31.461 -0.621 RESID 250 (V): H 7.050 7.050 8.032 -0.982 RESID 251 (E): N 120.520 120.520 120.347 0.173 RESID 251 (E): HA 3.180 3.180 3.951 -0.771 RESID 251 (E): C 179.480 179.480 179.189 0.291 RESID 251 (E): CA 60.690 60.690 59.150 1.540 RESID 251 (E): CB 28.070 28.070 28.641 -0.571 RESID 251 (E): H 8.020 8.020 8.443 -0.423 RESID 252 (G): N 102.930 102.930 108.554 -5.624 RESID 252 (G): C 176.920 176.920 176.118 0.802 RESID 252 (G): CA 47.410 47.410 47.235 0.175 RESID 252 (G): H 7.830 7.830 8.172 -0.342 RESID 253 (M): N 123.200 123.200 121.793 1.407 RESID 253 (M): HA 4.250 4.250 3.987 0.263 RESID 253 (M): C 179.370 179.370 178.518 0.852 RESID 253 (M): CA 59.300 59.300 59.445 -0.145 RESID 253 (M): CB 33.930 33.930 32.489 1.441 RESID 253 (M): H 7.890 7.890 7.864 0.025 RESID 254 (I): N 120.150 120.150 119.902 0.248 RESID 254 (I): HA 3.560 3.560 3.713 -0.153 RESID 254 (I): C 177.250 177.250 177.912 -0.662 RESID 254 (I): CA 66.520 66.520 65.959 0.561 RESID 254 (I): CB 38.290 38.290 37.877 0.413 RESID 254 (I): H 8.260 8.260 8.226 0.034 RESID 255 (H): N 119.810 119.810 119.365 0.445 RESID 255 (H): HA 4.000 4.000 4.151 -0.151 RESID 255 (H): C 176.460 176.460 177.480 -1.020 RESID 255 (H): CA 60.330 60.330 59.934 0.396 RESID 255 (H): CB 31.630 31.630 29.603 2.027 RESID 255 (H): H 8.900 8.900 8.843 0.057 RESID 256 (G): N 103.160 103.160 107.061 -3.901 RESID 256 (G): C 176.320 176.320 175.925 0.395 RESID 256 (G): CA 46.890 46.890 46.591 0.299 RESID 256 (G): H 8.030 8.030 8.408 -0.378 RESID 257 (K): N 119.510 119.510 121.294 -1.784 RESID 257 (K): HA 4.000 4.000 4.072 -0.072 RESID 257 (K): C 178.660 178.660 179.017 -0.357 RESID 257 (K): CA 56.490 56.490 57.084 -0.594 RESID 257 (K): CB 31.550 31.550 32.056 -0.506 RESID 257 (K): H 7.120 7.120 7.629 -0.509 RESID 258 (L): N 120.570 120.570 120.220 0.350 RESID 258 (L): HA 3.930 3.930 3.990 -0.060 RESID 258 (L): C 177.230 177.230 176.501 0.729 RESID 258 (L): CA 57.520 57.520 57.391 0.129 RESID 258 (L): CB 42.970 42.970 42.302 0.668 RESID 258 (L): H 8.060 8.060 8.224 -0.164 RESID 259 (E): N 114.590 114.590 113.810 0.780 RESID 259 (E): HA 4.280 4.280 4.342 -0.062 RESID 259 (E): C 176.230 176.230 176.292 -0.062 RESID 259 (E): CA 55.340 55.340 55.537 -0.197 RESID 259 (E): CB 29.330 29.330 29.578 -0.248 RESID 259 (E): H 7.330 7.330 7.594 -0.264 RESID 260 (S): N 115.240 115.240 115.966 -0.726 RESID 260 (S): HA 4.490 4.490 4.461 0.029 RESID 260 (S): C 173.770 173.770 174.956 -1.186 RESID 260 (S): CA 58.350 58.350 57.359 0.991 RESID 260 (S): CB 65.090 65.090 64.269 0.821 RESID 260 (S): H 7.130 7.130 7.559 -0.429 RESID 261 (S): C 174.600 174.600 174.467 0.133 RESID 261 (S): CA 59.980 59.980 60.391 -0.411 RESID 261 (S): CB 63.750 63.750 63.342 0.408 RESID 262 (E): N 121.800 121.800 121.836 -0.036 RESID 262 (E): HA 4.470 4.470 4.537 -0.067 RESID 262 (E): C 174.650 174.650 175.127 -0.477 RESID 262 (E): CA 55.620 55.620 55.543 0.077 RESID 262 (E): CB 30.210 30.210 29.651 0.559 RESID 262 (E): H 7.840 7.840 8.277 -0.437 RESID 263 (V): N 124.080 124.080 125.106 -1.026 RESID 263 (V): HA 4.250 4.250 4.433 -0.183 RESID 263 (V): C 174.460 174.460 174.554 -0.094 RESID 263 (V): CA 59.820 59.820 58.408 1.412 RESID 263 (V): CB 33.620 33.620 32.097 1.523 RESID 263 (V): H 8.020 8.020 8.208 -0.188 RESID 264 (P): HA 4.520 4.520 4.443 0.077 RESID 266 (N): C 176.490 176.490 177.376 -0.886 RESID 266 (N): CA 54.780 54.780 56.156 -1.376 RESID 266 (N): CB 38.060 38.060 37.663 0.397 RESID 267 (L): N 120.680 120.680 122.595 -1.915 RESID 267 (L): HA 4.010 4.010 3.830 0.180 RESID 267 (L): C 178.050 178.050 178.147 -0.097 RESID 267 (L): CA 58.830 58.830 57.760 1.070 RESID 267 (L): CB 42.340 42.340 41.704 0.636 RESID 267 (L): H 7.660 7.660 7.742 -0.082 RESID 268 (K): N 116.740 116.740 119.450 -2.710 RESID 268 (K): HA 3.730 3.730 3.867 -0.137 RESID 268 (K): C 178.520 178.520 178.625 -0.105 RESID 268 (K): CA 61.800 61.800 59.811 1.989 RESID 268 (K): CB 32.110 32.110 32.370 -0.260 RESID 268 (K): H 8.280 8.280 8.560 -0.280 RESID 269 (A): N 121.270 121.270 122.239 -0.969 RESID 269 (A): HA 4.240 4.240 4.056 0.184 RESID 269 (A): C 180.890 180.890 179.639 1.251 RESID 269 (A): CA 55.180 55.180 55.074 0.106 RESID 269 (A): CB 18.470 18.470 18.350 0.120 RESID 269 (A): H 7.710 7.710 7.913 -0.203 RESID 270 (L): N 119.980 119.980 119.538 0.442 RESID 270 (L): HA 4.090 4.090 3.920 0.170 RESID 270 (L): C 179.330 179.330 179.310 0.020 RESID 270 (L): CA 58.070 58.070 57.773 0.297 RESID 270 (L): CB 42.420 42.420 41.216 1.204 RESID 270 (L): H 7.750 7.750 8.186 -0.436 RESID 271 (V): N 118.450 118.450 119.181 -0.731 RESID 271 (V): HA 3.830 3.830 3.886 -0.056 RESID 271 (V): C 177.110 177.110 178.313 -1.203 RESID 271 (V): CA 67.710 67.710 66.173 1.537 RESID 271 (V): CB 31.710 31.710 30.648 1.062 RESID 271 (V): H 8.560 8.560 8.315 0.245 RESID 272 (A): N 122.560 122.560 122.930 -0.370 RESID 272 (A): HA 3.880 3.880 3.997 -0.117 RESID 272 (A): C 178.700 178.700 179.668 -0.968 RESID 272 (A): CA 56.130 56.130 55.545 0.585 RESID 272 (A): CB 18.390 18.390 18.409 -0.019 RESID 272 (A): H 8.120 8.120 8.450 -0.330 RESID 273 (E): N 117.290 117.290 118.795 -1.505 RESID 273 (E): HA 3.990 3.990 4.058 -0.068 RESID 273 (E): C 178.630 178.630 179.239 -0.609 RESID 273 (E): CA 60.140 60.140 59.162 0.978 RESID 273 (E): CB 29.970 29.970 29.358 0.612 RESID 273 (E): H 7.670 7.670 8.279 -0.609 RESID 274 (L): N 120.450 120.450 121.703 -1.253 RESID 274 (L): HA 4.000 4.000 4.003 -0.003 RESID 274 (L): C 178.400 178.400 178.753 -0.353 RESID 274 (L): CA 58.910 58.910 58.182 0.728 RESID 274 (L): CB 43.530 43.530 42.034 1.496 RESID 274 (L): H 8.420 8.420 8.362 0.058 RESID 275 (I): N 117.580 117.580 120.547 -2.967 RESID 275 (I): HA 3.530 3.530 3.558 -0.028 RESID 275 (I): C 178.850 178.850 177.974 0.876 RESID 275 (I): CA 66.080 66.080 65.929 0.151 RESID 275 (I): CB 38.770 38.770 37.774 0.996 RESID 275 (I): H 8.700 8.700 8.325 0.375 RESID 276 (E): N 119.100 119.100 118.905 0.195 RESID 276 (E): HA 4.000 4.000 3.983 0.017 RESID 276 (E): C 178.540 178.540 179.349 -0.809 RESID 276 (E): CA 60.450 60.450 59.396 1.054 RESID 276 (E): CB 30.520 30.520 29.079 1.440 RESID 276 (E): H 7.950 7.950 8.562 -0.612 RESID 277 (L): N 120.590 120.590 121.170 -0.580 RESID 277 (L): HA 4.220 4.220 4.032 0.188 RESID 277 (L): C 179.520 179.520 178.505 1.015 RESID 277 (L): CA 58.350 58.350 57.978 0.372 RESID 277 (L): CB 43.290 43.290 41.937 1.353 RESID 277 (L): H 8.550 8.550 8.207 0.343 RESID 278 (R): N 116.470 116.470 119.446 -2.976 RESID 278 (R): HA 3.740 3.740 3.853 -0.113 RESID 278 (R): C 179.190 179.190 178.653 0.537 RESID 278 (R): CA 61.680 61.680 59.896 1.784 RESID 278 (R): CB 31.400 31.400 30.202 1.198 RESID 278 (R): H 8.590 8.590 8.446 0.144 RESID 279 (A): N 120.470 120.470 121.627 -1.157 RESID 279 (A): HA 3.910 3.910 4.026 -0.116 RESID 279 (A): C 181.350 181.350 179.891 1.459 RESID 279 (A): CA 55.700 55.700 55.115 0.585 RESID 279 (A): CB 17.280 17.280 18.332 -1.052 RESID 279 (A): H 8.050 8.050 8.435 -0.385 RESID 280 (Q): N 120.070 120.070 118.005 2.065 RESID 280 (Q): HA 4.020 4.020 4.121 -0.101 RESID 280 (Q): C 179.490 179.490 178.524 0.966 RESID 280 (Q): CA 59.300 59.300 58.340 0.960 RESID 280 (Q): CB 29.180 29.180 28.523 0.657 RESID 280 (Q): H 8.300 8.300 8.048 0.252 RESID 281 (M): N 119.810 119.810 120.962 -1.152 RESID 281 (M): HA 3.730 3.730 4.233 -0.503 RESID 281 (M): C 177.490 177.490 178.129 -0.639 RESID 281 (M): CA 60.690 60.690 57.967 2.723 RESID 281 (M): CB 33.930 33.930 32.526 1.404 RESID 281 (M): H 8.420 8.420 8.714 -0.294 RESID 282 (M): N 114.000 114.000 117.308 -3.308 RESID 282 (M): HA 3.880 3.880 4.234 -0.354 RESID 282 (M): C 177.650 177.650 178.330 -0.680 RESID 282 (M): CA 58.670 58.670 59.008 -0.339 RESID 282 (M): CB 33.300 33.300 32.353 0.946 RESID 282 (M): H 7.890 7.890 8.122 -0.232 RESID 283 (A): N 119.970 119.970 123.908 -3.938 RESID 283 (A): HA 4.140 4.140 4.106 0.034 RESID 283 (A): C 180.580 180.580 179.205 1.375 RESID 283 (A): CA 54.110 54.110 55.211 -1.101 RESID 283 (A): CB 17.680 17.680 18.249 -0.569 RESID 283 (A): H 7.580 7.580 8.127 -0.547 RESID 284 (L): N 120.920 120.920 118.029 2.891 RESID 284 (L): HA 3.960 3.960 4.085 -0.125 RESID 284 (L): C 177.910 177.910 179.200 -1.290 RESID 284 (L): CA 57.920 57.920 56.909 1.011 RESID 284 (L): CB 42.500 42.500 41.999 0.501 RESID 284 (L): H 7.460 7.460 7.979 -0.519 RESID 285 (L): N 116.470 116.470 122.477 -6.007 RESID 285 (L): HA 3.680 3.680 3.952 -0.272 RESID 285 (L): C 178.310 178.310 178.469 -0.159 RESID 285 (L): CA 57.440 57.440 58.117 -0.677 RESID 285 (L): CB 43.050 43.050 41.877 1.173 RESID 285 (L): H 6.980 6.980 8.323 -1.343 RESID 286 (Y): N 111.080 111.080 115.315 -4.235 RESID 286 (Y): HA 4.900 4.900 4.701 0.199 RESID 286 (Y): C 176.090 176.090 176.222 -0.132 RESID 286 (Y): CA 56.050 56.050 57.886 -1.837 RESID 286 (Y): CB 40.910 40.910 36.798 4.112 RESID 286 (Y): H 7.660 7.660 7.998 -0.338 RESID 287 (G): N 108.260 108.260 108.868 -0.608 RESID 287 (G): CA 44.320 44.320 43.981 0.339 RESID 287 (G): H 7.750 7.750 7.649 0.101 RESID 289 (I): HA 3.490 3.490 2.869 0.621 RESID 289 (I): CA 63.580 63.580 62.787 0.793 RESID 289 (I): CB 38.280 38.280 38.198 0.082 RESID 290 (G): CA 45.740 45.740 44.699 1.042 N HA C CA CB H RESID 71 (T): -4.318 -0.024 1.031 -0.228 1.784 -0.819 RESID 72 (L): -0.334 ----- -0.528 -0.468 0.406 0.450 RESID 73 (D): -1.974 -0.054 0.773 0.739 0.260 -0.343 RESID 74 (V): 3.213 0.085 1.197 0.537 0.068 0.057 RESID 75 (L): 0.866 0.135 0.282 -0.306 1.744 -0.131 RESID 76 (R): -0.893 -0.149 -0.855 2.274 1.062 -0.331 RESID 77 (G): -2.923 ----- -0.394 0.343 ----- -0.748 RESID 78 (E): -2.657 0.044 -0.182 -0.134 1.927 -0.109 RESID 79 (L): -3.036 0.331 0.755 -1.728 3.726 -0.419 RESID 80 (R): -0.323 -0.332 -0.029 2.898 1.589 -0.279 RESID 81 (G): 0.117 ----- -3.155 0.838 ----- 0.470 RESID 82 (Q): ----- ----- 0.424 -0.315 0.770 ----- RESID 83 (R): 0.280 -0.159 -1.224 1.593 -0.056 -1.028 RESID 84 (E): -1.801 -0.381 -0.131 1.747 -0.322 0.016 RESID 85 (A): -0.416 0.054 0.842 0.325 -0.221 0.015 RESID 86 (F): -0.834 0.065 -0.148 -0.068 0.484 -0.828 RESID 87 (L): -2.124 0.015 0.276 -0.429 0.454 -0.361 RESID 88 (S): -1.306 -0.074 -1.345 0.497 ----- -0.284 RESID 89 (E): -1.323 -0.058 0.032 -0.013 -0.109 -0.522 RESID 90 (I): -0.042 -0.283 -1.134 0.710 -0.310 -0.754 RESID 91 (I): -3.207 -0.478 -0.690 2.433 0.205 -0.289 RESID 92 (K): -1.615 -0.029 -0.833 -0.386 0.075 -0.763 RESID 93 (S): -0.649 0.079 0.105 -2.009 1.174 0.011 RESID 94 (D): -0.390 0.111 0.564 0.858 0.490 -0.127 RESID 95 (G): 0.582 ----- -0.561 -0.480 ----- 0.422 RESID 97 (F): ----- 0.581 0.231 0.121 -0.132 ----- RESID 98 (T): -0.116 0.447 2.493 0.615 0.385 0.950 RESID 99 (I): -2.343 0.027 -0.617 -3.051 -0.947 1.063 RESID 100 (L): -0.197 -0.009 2.521 -0.953 -0.747 -0.906 RESID 101 (Q): 2.469 -0.007 ----- 1.100 3.573 0.155 RESID 102 (L): ----- ----- -0.470 0.524 -0.355 ----- RESID 103 (V): 0.639 -0.252 -0.346 -0.161 0.383 -0.052 RESID 104 (G): 0.851 ----- -1.181 0.899 ----- -0.381 RESID 105 (Y): -1.565 -0.468 -0.971 3.224 -0.457 -0.361 RESID 106 (L): -0.865 -0.148 -0.398 0.603 0.992 -0.744 RESID 107 (R): -0.991 -0.269 0.712 1.672 1.926 0.394 RESID 108 (V): 1.311 -0.222 0.952 1.877 -0.478 0.296 RESID 109 (V): -7.133 0.709 -2.352 -2.973 -0.286 -0.139 RESID 110 (D): 3.407 0.388 -0.867 1.911 4.005 -0.969 RESID 111 (T): -12.450 1.011 -1.244 -4.978 0.843 -1.265 RESID 112 (D): -3.697 -0.452 0.643 0.767 -1.389 0.935 RESID 113 (L): 3.071 -0.041 3.275 -0.680 -1.063 2.040 RESID 114 (L): -0.261 0.068 0.771 -0.014 -0.385 0.750 RESID 115 (L): 1.489 -0.324 -2.502 1.073 2.598 -0.045 RESID 116 (K): -2.734 -0.288 0.490 0.273 -0.363 -0.246 RESID 117 (V): 1.245 -0.363 -0.269 1.656 -0.790 0.272 RESID 118 (D): 3.935 -0.227 1.218 0.264 2.442 0.143 RESID 119 (S): 5.052 -0.500 1.232 0.379 0.147 0.033 RESID 120 (T): 3.380 0.051 0.724 0.707 -0.019 0.031 RESID 121 (K): -0.874 -0.105 0.719 0.278 2.047 -0.009 RESID 122 (V): -0.252 -0.438 2.277 2.995 1.021 -0.364 RESID 123 (D): 1.710 0.097 0.331 -0.012 1.006 0.144 RESID 124 (E): 0.104 -0.078 0.866 0.954 0.535 0.325 RESID 125 (A): -1.173 -0.338 -0.792 0.551 1.686 -0.307 RESID 126 (G): 0.706 ----- -0.141 0.516 ----- -0.227 RESID 127 (K): -0.982 -0.269 1.599 1.318 0.539 0.081 RESID 128 (K): -1.852 0.027 1.172 -0.061 0.303 -0.730 RESID 129 (V): 0.689 -0.045 -0.514 0.706 0.903 -0.066 RESID 130 (K): 0.145 -0.171 -0.413 0.195 1.467 0.377 RESID 131 (A): -2.531 0.151 1.124 0.148 0.314 -0.316 RESID 132 (Y): 0.253 0.303 -1.251 -0.414 -0.104 -0.109 RESID 133 (L): -1.360 -0.036 -0.909 -0.045 -0.145 -0.287 RESID 134 (E): -0.689 -0.240 1.283 0.730 0.357 -0.297 RESID 135 (K): 1.108 -0.065 0.407 1.200 0.094 0.034 RESID 136 (I): -1.989 0.304 -1.098 0.591 -0.381 -0.175 RESID 137 (G): -1.241 ----- 0.312 1.020 ----- -0.513 RESID 138 (I): 2.027 -0.236 -0.894 0.545 -0.821 0.217 RESID 139 (R): -1.537 0.004 0.659 -0.590 1.621 -0.316 RESID 140 (G): -3.580 ----- -0.514 0.914 ----- -0.309 RESID 141 (D): ----- -0.134 -1.588 0.771 -0.699 ----- RESID 142 (S): -5.777 0.033 -0.453 -1.147 1.336 -0.393 RESID 143 (V): 0.866 -0.082 -0.692 1.124 -0.344 0.733 RESID 144 (E): 0.250 -0.466 -1.104 4.302 -0.066 1.171 RESID 145 (A): -3.649 0.031 0.746 0.371 1.202 -0.293 RESID 146 (A): -1.482 0.168 -0.328 0.137 0.311 -0.185 RESID 147 (L): 0.162 0.009 0.299 0.360 0.906 0.093 RESID 148 (D): 2.185 0.288 0.491 0.323 -0.060 0.332 RESID 149 (N): 0.751 0.107 0.118 -0.721 -0.255 -0.049 RESID 150 (L): -0.684 0.173 -1.273 0.685 -0.024 -0.052 RESID 151 (M): -1.378 0.455 1.345 -1.550 -1.304 0.297 RESID 152 (I): -1.398 0.052 0.565 0.227 0.881 0.024 RESID 153 (K): -0.746 0.027 0.261 0.945 1.561 -0.420 RESID 154 (V): -0.611 0.025 0.138 0.407 1.389 0.723 RESID 155 (Y): 0.033 0.047 0.009 2.603 1.021 0.317 RESID 156 (E): -0.045 0.118 0.414 0.001 0.778 -0.455 RESID 157 (I): 0.044 0.145 -0.566 -0.064 1.012 -0.192 RESID 158 (T): -1.654 -0.014 -0.475 -1.716 0.553 -0.365 RESID 159 (K): 1.052 -0.078 0.066 0.646 -0.551 -0.256 RESID 160 (G): -2.038 ----- 1.114 1.595 ----- -0.065 RESID 161 (T): -1.040 0.402 0.618 -0.950 0.603 -0.236 RESID 162 (V): -1.001 0.145 0.671 -0.256 0.496 -0.374 RESID 163 (E): -3.305 -0.280 2.089 2.032 -2.809 -1.102 RESID 164 (S): 2.845 0.212 1.403 -0.140 1.461 -0.277 RESID 165 (S): ----- ----- 1.840 -0.234 -0.702 ----- RESID 166 (A): 1.994 -0.440 0.599 0.941 -0.805 -0.317 RESID 167 (Q): -2.423 0.092 -0.437 -0.396 -0.049 -0.896 RESID 168 (G): 1.387 ----- 0.930 1.518 ----- 0.614 RESID 169 (T): -3.893 0.081 -0.181 0.341 0.484 -0.143 RESID 170 (D): -0.149 0.065 1.258 0.754 0.515 -0.255 RESID 171 (S): 2.508 -0.081 0.026 0.856 0.079 0.495 RESID 172 (E): 1.450 0.042 1.135 -0.478 -0.169 -0.134 RESID 173 (E): 1.987 -0.118 0.543 1.604 1.512 0.103 RESID 174 (L): -0.340 0.184 -0.183 0.043 -0.818 0.362 RESID 175 (K): -0.271 -0.152 -0.460 0.908 0.048 0.154 RESID 176 (T): -2.669 -0.162 0.249 -0.011 1.027 -0.442 RESID 177 (L): 1.653 -0.162 0.174 0.136 1.550 -0.479 RESID 178 (L): -1.092 -0.004 -0.013 1.015 1.055 0.600 RESID 179 (L): -2.276 0.006 0.616 0.106 0.890 -0.454 RESID 180 (K): 1.412 0.026 -0.166 0.411 -0.026 -0.750 RESID 181 (F): -0.115 0.576 0.683 -3.808 -0.145 0.403 RESID 182 (S): -1.783 -0.164 0.295 -0.602 0.352 -0.112 RESID 183 (E): 0.563 0.058 1.068 0.378 0.271 0.196 RESID 184 (D): 0.480 0.128 1.065 -0.203 0.076 0.345 RESID 185 (L): 0.953 0.047 0.186 -0.011 0.965 0.000 RESID 186 (K): 1.266 0.117 -0.541 0.816 0.733 -0.011 RESID 187 (A): -2.312 0.086 1.025 -0.150 0.167 -0.682 RESID 188 (E): -0.280 0.296 -0.196 -0.537 0.597 -0.431 RESID 189 (Q): -2.974 0.747 1.435 0.840 1.162 0.065 RESID 190 (E): -1.238 0.097 -1.113 -0.353 0.792 0.131 RESID 191 (L): -1.617 0.176 -0.964 -1.045 0.737 -0.584 RESID 192 (H): -1.695 0.400 -1.300 -1.248 0.696 -0.706 RESID 193 (S): -0.068 0.265 ----- -1.860 1.342 -0.323 RESID 194 (E): ----- ----- -1.774 -1.311 0.711 ----- RESID 195 (A): 1.088 0.080 -0.343 -0.892 0.581 0.462 RESID 196 (K): 2.395 0.002 0.202 1.145 -0.229 0.314 RESID 197 (G): -0.849 ----- 0.294 0.962 ----- 0.537 RESID 198 (G): 0.390 ----- -0.254 -0.340 ----- -0.467 RESID 199 (E): 0.782 0.042 0.340 1.080 1.700 -0.062 RESID 200 (A): -0.268 0.098 0.746 0.083 0.175 0.734 RESID 201 (L): 1.083 0.295 0.053 -0.219 0.589 -0.391 RESID 202 (L): 0.439 0.000 0.195 0.756 0.228 -0.177 RESID 203 (S): -2.361 0.066 0.455 -0.532 0.292 -0.079 RESID 204 (S): -1.644 -0.166 1.076 0.367 0.766 -0.323 RESID 205 (M): 0.181 0.154 -0.654 0.105 1.002 -0.594 RESID 206 (K): 2.624 -0.140 -0.573 0.429 -0.103 0.480 RESID 207 (T): -0.115 0.039 -0.217 0.374 0.743 -0.085 RESID 208 (Q): 0.214 -0.023 -0.127 0.178 0.033 -0.804 RESID 209 (H): 3.338 -0.454 -0.395 1.304 -1.110 0.347 RESID 210 (D): 0.658 -0.061 1.299 0.369 -0.449 0.575 RESID 211 (E): -1.516 -0.018 0.224 -0.258 -0.236 -0.356 RESID 212 (L): 2.213 0.074 -0.167 0.435 0.330 0.026 RESID 213 (L): -0.488 0.544 0.715 0.460 0.041 0.408 RESID 214 (K): -2.424 0.024 1.178 0.492 -0.004 -0.728 RESID 215 (K): 1.375 -0.029 1.116 1.083 0.821 -0.115 RESID 216 (F): -0.733 -0.072 0.941 0.975 1.272 -0.311 RESID 217 (A): -1.045 -0.057 -1.040 -0.210 -0.942 -0.284 RESID 218 (A): -1.839 -0.021 0.253 -0.712 0.276 -0.525 RESID 219 (L): -0.412 -0.271 0.841 1.675 -1.299 -0.597 RESID 220 (T): -0.878 -0.169 0.496 -0.010 1.679 -0.006 RESID 221 (P): ----- 0.066 0.060 0.559 1.977 ----- RESID 222 (T): 1.008 -0.034 0.580 2.242 2.343 0.113 RESID 223 (F): 0.072 0.213 -2.216 -0.293 1.409 1.575 RESID 224 (L): 3.116 0.074 -1.719 0.065 3.014 -0.100 RESID 225 (T): -2.791 0.162 1.949 -1.304 2.538 1.074 RESID 226 (S): -1.740 ----- 1.486 -0.274 2.302 0.524 RESID 227 (E): 1.312 0.180 0.435 0.942 0.176 -0.478 RESID 228 (D): -2.906 0.156 0.109 0.802 2.438 -0.572 RESID 229 (I): -4.924 0.091 -4.432 -1.292 0.398 -0.579 RESID 230 (S): -0.057 0.970 1.569 1.111 4.282 -0.636 RESID 231 (G): ----- ----- 0.059 0.951 ----- ----- RESID 232 (Y): -2.368 0.136 -0.979 -0.322 0.912 0.044 RESID 233 (L): -2.185 0.043 -0.958 1.104 -1.308 0.446 RESID 234 (T): 1.554 0.673 -0.591 -0.762 1.155 -0.062 RESID 235 (V): -3.972 -0.012 -1.503 0.917 3.852 -0.593 RESID 236 (P): ----- -0.487 -1.740 1.481 -0.689 ----- RESID 237 (E): -4.638 0.257 -1.698 -2.116 2.739 -0.331 RESID 238 (Y): -2.445 0.109 0.646 2.053 -0.761 -0.301 RESID 239 (G): 0.604 ----- 0.443 0.825 ----- -0.805 RESID 240 (A): -2.411 -0.492 -3.106 0.550 2.414 -1.161 RESID 241 (P): ----- 1.949 0.033 -2.164 1.693 ----- RESID 242 (M): -0.470 0.388 -0.748 -0.762 1.912 0.271 RESID 243 (N): -3.893 0.074 -1.005 0.884 1.340 -0.440 RESID 244 (A): 5.560 ----- 3.002 0.106 0.238 4.403 RESID 245 (A): 5.294 -0.157 0.884 0.510 -0.260 1.588 RESID 246 (K): 0.412 -0.299 2.118 0.889 -1.112 0.820 RESID 247 (W): -0.786 0.273 -1.229 0.275 -0.142 0.044 RESID 248 (A): -1.079 0.806 2.641 -0.588 0.596 -0.672 RESID 249 (K): -3.565 -0.110 0.594 -0.814 -0.202 -0.953 RESID 250 (V): 5.418 -0.439 0.310 0.554 -0.621 -0.982 RESID 251 (E): 0.173 -0.771 0.291 1.540 -0.571 -0.423 RESID 252 (G): -5.624 ----- 0.802 0.175 ----- -0.342 RESID 253 (M): 1.407 0.263 0.852 -0.145 1.441 0.025 RESID 254 (I): 0.248 -0.153 -0.662 0.561 0.413 0.034 RESID 255 (H): 0.445 -0.151 -1.020 0.396 2.027 0.057 RESID 256 (G): -3.901 ----- 0.395 0.299 ----- -0.378 RESID 257 (K): -1.784 -0.072 -0.357 -0.594 -0.506 -0.509 RESID 258 (L): 0.350 -0.060 0.729 0.129 0.668 -0.164 RESID 259 (E): 0.780 -0.062 -0.062 -0.197 -0.248 -0.264 RESID 260 (S): -0.726 0.029 -1.186 0.991 0.821 -0.429 RESID 261 (S): ----- ----- 0.133 -0.411 0.408 ----- RESID 262 (E): -0.036 -0.067 -0.477 0.077 0.559 -0.437 RESID 263 (V): -1.026 -0.183 -0.094 1.412 1.523 -0.188 RESID 264 (P): ----- 0.077 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.886 -1.376 0.397 ----- RESID 267 (L): -1.915 0.180 -0.097 1.070 0.636 -0.082 RESID 268 (K): -2.710 -0.137 -0.105 1.989 -0.260 -0.280 RESID 269 (A): -0.969 0.184 1.251 0.106 0.120 -0.203 RESID 270 (L): 0.442 0.170 0.020 0.297 1.204 -0.436 RESID 271 (V): -0.731 -0.056 -1.203 1.537 1.062 0.245 RESID 272 (A): -0.370 -0.117 -0.968 0.585 -0.019 -0.330 RESID 273 (E): -1.505 -0.068 -0.609 0.978 0.612 -0.609 RESID 274 (L): -1.253 -0.003 -0.353 0.728 1.496 0.058 RESID 275 (I): -2.967 -0.028 0.876 0.151 0.996 0.375 RESID 276 (E): 0.195 0.017 -0.809 1.054 1.440 -0.612 RESID 277 (L): -0.580 0.188 1.015 0.372 1.353 0.343 RESID 278 (R): -2.976 -0.113 0.537 1.784 1.198 0.144 RESID 279 (A): -1.157 -0.116 1.459 0.585 -1.052 -0.385 RESID 280 (Q): 2.065 -0.101 0.966 0.960 0.657 0.252 RESID 281 (M): -1.152 -0.503 -0.639 2.723 1.404 -0.294 RESID 282 (M): -3.308 -0.354 -0.680 -0.339 0.946 -0.232 RESID 283 (A): -3.938 0.034 1.375 -1.101 -0.569 -0.547 RESID 284 (L): 2.891 -0.125 -1.290 1.011 0.501 -0.519 RESID 285 (L): -6.007 -0.272 -0.159 -0.677 1.173 -1.343 RESID 286 (Y): -4.235 0.199 -0.132 -1.837 4.112 -0.338 RESID 287 (G): -0.608 ----- ----- 0.339 ----- 0.101 RESID 289 (I): ----- 0.621 ----- 0.793 0.082 ----- RESID 290 (G): ----- ----- ----- 1.042 ----- ----- DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 203 Average Difference: 0.593 +/- 2.269 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 222 Average Difference: -0.001 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 212 Average Difference: -0.070 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 217 Average Difference: -0.311 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 199 Average Difference: -0.592 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 203 Average Difference: 0.094 +/- 0.599 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 126.370 0.230 RESID 70 (K): HA 4.360 4.360 4.777 -0.417 RESID 70 (K): C 176.000 176.000 174.709 1.291 RESID 70 (K): CA 56.450 56.450 55.641 0.809 RESID 70 (K): CB 33.850 33.850 34.185 -0.335 RESID 70 (K): H 8.530 8.530 8.483 0.047 RESID 71 (T): N 111.030 111.030 116.952 -5.922 RESID 71 (T): HA 4.400 4.400 4.555 -0.155 RESID 71 (T): C 175.650 175.650 174.891 0.759 RESID 71 (T): CA 60.610 60.610 59.999 0.611 RESID 71 (T): CB 71.520 71.520 70.046 1.474 RESID 71 (T): H 7.390 7.390 8.241 -0.851 RESID 72 (L): N 121.560 121.560 123.285 -1.725 RESID 72 (L): C 177.870 177.870 177.534 0.336 RESID 72 (L): CA 58.480 58.480 59.004 -0.524 RESID 72 (L): CB 42.180 42.180 42.106 0.074 RESID 72 (L): H 8.980 8.980 8.560 0.420 RESID 73 (D): N 115.530 115.530 117.171 -1.641 RESID 73 (D): HA 4.330 4.330 4.385 -0.055 RESID 73 (D): C 179.290 179.290 178.596 0.694 RESID 73 (D): CA 57.840 57.840 57.320 0.520 RESID 73 (D): CB 40.830 40.830 40.585 0.245 RESID 73 (D): H 8.270 8.270 8.703 -0.433 RESID 74 (V): N 122.330 122.330 120.117 2.213 RESID 74 (V): HA 3.740 3.740 3.683 0.057 RESID 74 (V): C 178.970 178.970 177.831 1.139 RESID 74 (V): CA 66.360 66.360 65.714 0.646 RESID 74 (V): CB 31.950 31.950 31.906 0.044 RESID 74 (V): H 7.400 7.400 7.496 -0.096 RESID 75 (L): N 121.360 121.360 121.000 0.360 RESID 75 (L): HA 4.030 4.030 4.020 0.010 RESID 75 (L): C 179.240 179.240 179.375 -0.135 RESID 75 (L): CA 58.230 58.230 58.116 0.114 RESID 75 (L): CB 42.890 42.890 41.330 1.560 RESID 75 (L): H 8.300 8.300 8.562 -0.262 RESID 76 (R): N 117.230 117.230 119.533 -2.303 RESID 76 (R): HA 3.920 3.920 4.042 -0.122 RESID 76 (R): C 178.290 178.290 178.732 -0.442 RESID 76 (R): CA 60.770 60.770 59.559 1.211 RESID 76 (R): CB 30.210 30.210 30.055 0.155 RESID 76 (R): H 8.520 8.520 8.500 0.020 RESID 77 (G): N 104.570 104.570 107.584 -3.014 RESID 77 (G): C 176.180 176.180 176.184 -0.004 RESID 77 (G): CA 47.170 47.170 47.007 0.163 RESID 77 (G): H 7.620 7.620 8.248 -0.628 RESID 78 (E): N 120.270 120.270 122.838 -2.568 RESID 78 (E): HA 4.270 4.270 4.073 0.197 RESID 78 (E): C 179.030 179.030 179.083 -0.053 RESID 78 (E): CA 58.870 58.870 59.092 -0.222 RESID 78 (E): CB 31.400 31.400 29.540 1.861 RESID 78 (E): H 8.100 8.100 8.176 -0.076 RESID 79 (L): N 116.000 116.000 120.554 -4.554 RESID 79 (L): HA 4.510 4.510 3.903 0.607 RESID 79 (L): C 179.630 179.630 179.125 0.505 RESID 79 (L): CA 56.690 56.690 58.326 -1.636 RESID 79 (L): CB 44.800 44.800 41.479 3.321 RESID 79 (L): H 8.230 8.230 8.363 -0.133 RESID 80 (R): N 120.020 120.020 118.621 1.399 RESID 80 (R): HA 3.750 3.750 3.950 -0.200 RESID 80 (R): C 178.490 178.490 179.098 -0.608 RESID 80 (R): CA 62.000 62.000 59.810 2.190 RESID 80 (R): CB 31.240 31.240 29.939 1.301 RESID 80 (R): H 8.210 8.210 8.611 -0.401 RESID 81 (G): N 108.090 108.090 107.878 0.212 RESID 81 (G): C 173.540 173.540 176.022 -2.482 RESID 81 (G): CA 48.000 48.000 46.956 1.044 RESID 81 (G): H 8.890 8.890 8.421 0.469 RESID 82 (Q): C 179.540 179.540 178.174 1.366 RESID 82 (Q): CA 58.710 58.710 58.954 -0.244 RESID 82 (Q): CB 29.100 29.100 28.339 0.761 RESID 83 (R): N 118.220 118.220 119.544 -1.324 RESID 83 (R): HA 3.950 3.950 4.015 -0.065 RESID 83 (R): C 177.710 177.710 178.596 -0.886 RESID 83 (R): CA 59.900 59.900 59.672 0.228 RESID 83 (R): CB 29.650 29.650 29.790 -0.140 RESID 83 (R): H 7.320 7.320 8.342 -1.022 RESID 84 (E): N 118.810 118.810 120.176 -1.366 RESID 84 (E): HA 3.850 3.850 4.055 -0.205 RESID 84 (E): C 178.750 178.750 178.873 -0.123 RESID 84 (E): CA 61.010 61.010 59.456 1.554 RESID 84 (E): CB 29.410 29.410 29.199 0.211 RESID 84 (E): H 8.450 8.450 8.479 -0.029 RESID 85 (A): N 122.790 122.790 122.159 0.631 RESID 85 (A): HA 4.190 4.190 4.124 0.066 RESID 85 (A): C 180.360 180.360 179.813 0.547 RESID 85 (A): CA 55.460 55.460 55.112 0.347 RESID 85 (A): CB 18.080 18.080 18.206 -0.126 RESID 85 (A): H 8.420 8.420 8.262 0.158 RESID 86 (F): N 119.400 119.400 120.601 -1.201 RESID 86 (F): HA 4.290 4.290 4.270 0.020 RESID 86 (F): C 177.560 177.560 177.665 -0.105 RESID 86 (F): CA 61.640 61.640 61.224 0.416 RESID 86 (F): CB 39.640 39.640 39.429 0.211 RESID 86 (F): H 7.490 7.490 8.646 -1.156 RESID 87 (L): N 117.470 117.470 120.041 -2.571 RESID 87 (L): HA 4.070 4.070 4.058 0.012 RESID 87 (L): C 178.880 178.880 178.396 0.484 RESID 87 (L): CA 57.960 57.960 58.216 -0.256 RESID 87 (L): CB 42.100 42.100 41.517 0.583 RESID 87 (L): H 8.010 8.010 8.947 -0.937 RESID 88 (S): N 113.770 113.770 115.416 -1.646 RESID 88 (S): HA 4.070 4.070 4.123 -0.053 RESID 88 (S): C 175.680 175.680 176.716 -1.036 RESID 88 (S): CA 63.070 63.070 62.829 0.241 RESID 88 (S): H 8.100 8.100 8.289 -0.189 RESID 89 (E): N 120.570 120.570 122.109 -1.539 RESID 89 (E): HA 3.970 3.970 4.040 -0.070 RESID 89 (E): C 178.940 178.940 179.094 -0.154 RESID 89 (E): CA 59.260 59.260 59.221 0.039 RESID 89 (E): CB 29.330 29.330 29.442 -0.112 RESID 89 (E): H 7.400 7.400 7.839 -0.439 RESID 90 (I): N 119.350 119.350 120.369 -1.019 RESID 90 (I): HA 3.690 3.690 3.954 -0.264 RESID 90 (I): C 177.230 177.230 178.511 -1.281 RESID 90 (I): CA 63.470 63.470 62.791 0.679 RESID 90 (I): CB 36.390 36.390 36.817 -0.427 RESID 90 (I): H 7.250 7.250 8.079 -0.829 RESID 91 (I): N 116.350 116.350 119.751 -3.401 RESID 91 (I): HA 3.400 3.400 3.827 -0.427 RESID 91 (I): C 176.690 176.690 177.733 -1.043 RESID 91 (I): CA 65.730 65.730 63.490 2.240 RESID 91 (I): CB 38.770 38.770 37.403 1.367 RESID 91 (I): H 7.860 7.860 8.182 -0.322 RESID 92 (K): N 116.000 116.000 117.424 -1.424 RESID 92 (K): HA 4.140 4.140 4.166 -0.026 RESID 92 (K): C 176.270 176.270 176.781 -0.511 RESID 92 (K): CA 57.480 57.480 57.425 0.055 RESID 92 (K): CB 33.300 33.300 33.015 0.285 RESID 92 (K): H 7.170 7.170 8.032 -0.862 RESID 93 (S): N 114.650 114.650 114.856 -0.206 RESID 93 (S): HA 4.550 4.550 4.480 0.070 RESID 93 (S): C 173.370 173.370 173.348 0.022 RESID 93 (S): CA 57.240 57.240 57.629 -0.389 RESID 93 (S): CB 65.650 65.650 64.939 0.711 RESID 93 (S): H 7.730 7.730 7.814 -0.084 RESID 94 (D): N 121.230 121.230 120.901 0.329 RESID 94 (D): HA 4.930 4.930 4.732 0.198 RESID 94 (D): C 176.560 176.560 175.417 1.143 RESID 94 (D): CA 54.510 54.510 53.837 0.673 RESID 94 (D): CB 42.650 42.650 41.363 1.287 RESID 94 (D): H 8.280 8.280 8.306 -0.026 RESID 95 (G): N 109.310 109.310 108.542 0.768 RESID 95 (G): C 171.080 171.080 172.000 -0.920 RESID 95 (G): CA 42.770 42.770 43.156 -0.386 RESID 95 (G): H 8.160 8.160 7.651 0.509 RESID 97 (F): HA 5.140 5.140 4.702 0.438 RESID 97 (F): C 175.230 175.230 176.705 -1.475 RESID 97 (F): CA 56.490 56.490 56.834 -0.344 RESID 97 (F): CB 41.620 41.620 40.574 1.046 RESID 98 (T): N 112.600 112.600 113.911 -1.311 RESID 98 (T): HA 4.570 4.570 4.191 0.379 RESID 98 (T): C 176.690 176.690 174.685 2.005 RESID 98 (T): CA 60.290 60.290 59.498 0.792 RESID 98 (T): CB 71.600 71.600 71.155 0.445 RESID 98 (T): H 8.990 8.990 8.969 0.021 RESID 99 (I): N 119.240 119.240 121.732 -2.492 RESID 99 (I): HA 3.820 3.820 3.673 0.147 RESID 99 (I): C 176.090 176.090 176.904 -0.814 RESID 99 (I): CA 60.140 60.140 63.418 -3.278 RESID 99 (I): CB 36.950 36.950 37.892 -0.942 RESID 99 (I): H 9.230 9.230 8.157 1.073 RESID 100 (L): N 119.660 119.660 117.930 1.730 RESID 100 (L): HA 4.030 4.030 4.020 0.010 RESID 100 (L): C 181.050 181.050 179.165 1.885 RESID 100 (L): CA 57.560 57.560 57.520 0.040 RESID 100 (L): CB 40.120 40.120 41.326 -1.206 RESID 100 (L): H 7.310 7.310 8.203 -0.893 RESID 101 (Q): N 121.450 121.450 119.670 1.780 RESID 101 (Q): HA 4.250 4.250 4.380 -0.130 RESID 101 (Q): CA 59.700 59.700 59.183 0.517 RESID 101 (Q): CB 31.790 31.790 28.928 2.862 RESID 101 (Q): H 7.790 7.790 7.767 0.023 RESID 102 (L): C 178.590 178.590 179.123 -0.533 RESID 102 (L): CA 58.630 58.630 58.197 0.433 RESID 102 (L): CB 41.310 41.310 41.706 -0.396 RESID 103 (V): N 118.520 118.520 115.045 3.475 RESID 103 (V): HA 3.420 3.420 3.753 -0.333 RESID 103 (V): C 177.930 177.930 177.914 0.016 RESID 103 (V): CA 66.040 66.040 65.388 0.652 RESID 103 (V): CB 31.630 31.630 30.049 1.581 RESID 103 (V): H 8.670 8.670 8.287 0.383 RESID 104 (G): N 109.430 109.430 109.178 0.252 RESID 104 (G): C 174.600 174.600 175.279 -0.679 RESID 104 (G): CA 48.040 48.040 47.062 0.978 RESID 104 (G): H 7.880 7.880 7.943 -0.063 RESID 105 (Y): N 122.270 122.270 124.061 -1.791 RESID 105 (Y): HA 3.880 3.880 4.436 -0.556 RESID 105 (Y): C 176.310 176.310 177.028 -0.718 RESID 105 (Y): CA 64.100 64.100 60.324 3.776 RESID 105 (Y): CB 38.370 38.370 38.686 -0.316 RESID 105 (Y): H 8.170 8.170 8.231 -0.061 RESID 106 (L): N 120.100 120.100 120.882 -0.782 RESID 106 (L): HA 3.740 3.740 3.695 0.045 RESID 106 (L): C 178.280 178.280 178.283 -0.003 RESID 106 (L): CA 58.630 58.630 58.291 0.339 RESID 106 (L): CB 42.730 42.730 41.730 1.000 RESID 106 (L): H 7.610 7.610 8.347 -0.737 RESID 107 (R): N 116.670 116.670 118.970 -2.300 RESID 107 (R): HA 3.680 3.680 4.296 -0.616 RESID 107 (R): C 179.480 179.480 178.519 0.961 RESID 107 (R): CA 59.580 59.580 59.069 0.511 RESID 107 (R): CB 31.240 31.240 29.984 1.256 RESID 107 (R): H 8.240 8.240 7.915 0.325 RESID 108 (V): N 121.970 121.970 119.391 2.579 RESID 108 (V): HA 3.400 3.400 3.675 -0.275 RESID 108 (V): C 178.440 178.440 178.357 0.083 RESID 108 (V): CA 67.950 67.950 66.457 1.493 RESID 108 (V): CB 30.440 30.440 31.313 -0.873 RESID 108 (V): H 8.200 8.200 7.951 0.249 RESID 109 (V): N 108.940 108.940 115.850 -6.910 RESID 109 (V): HA 4.240 4.240 3.522 0.718 RESID 109 (V): C 175.070 175.070 177.456 -2.386 RESID 109 (V): CA 62.590 62.590 65.673 -3.083 RESID 109 (V): CB 29.650 29.650 30.522 -0.872 RESID 109 (V): H 7.760 7.760 8.048 -0.288 RESID 110 (D): N 124.670 124.670 122.401 2.269 RESID 110 (D): HA 4.620 4.620 4.273 0.347 RESID 110 (D): C 177.310 177.310 178.330 -1.020 RESID 110 (D): CA 59.980 59.980 58.143 1.837 RESID 110 (D): CB 44.950 44.950 40.595 4.355 RESID 110 (D): H 7.360 7.360 8.319 -0.959 RESID 111 (T): N 102.340 102.340 113.504 -11.164 RESID 111 (T): HA 5.100 5.100 4.000 1.100 RESID 111 (T): C 174.940 174.940 176.543 -1.603 RESID 111 (T): CA 60.650 60.650 65.999 -5.349 RESID 111 (T): CB 69.610 69.610 68.464 1.146 RESID 111 (T): H 6.380 6.380 7.956 -1.576 RESID 112 (D): N 119.750 119.750 123.210 -3.460 RESID 112 (D): HA 3.860 3.860 4.426 -0.566 RESID 112 (D): C 178.850 178.850 178.428 0.422 RESID 112 (D): CA 58.230 58.230 58.321 -0.091 RESID 112 (D): CB 39.400 39.400 40.575 -1.175 RESID 112 (D): H 9.050 9.050 8.500 0.550 RESID 113 (L): N 123.910 123.910 121.569 2.341 RESID 113 (L): HA 3.810 3.810 3.908 -0.098 RESID 113 (L): C 182.040 182.040 178.203 3.837 RESID 113 (L): CA 57.320 57.320 57.758 -0.438 RESID 113 (L): CB 40.750 40.750 41.928 -1.178 RESID 113 (L): H 9.710 9.710 7.645 2.065 RESID 114 (L): N 117.640 117.640 120.714 -3.074 RESID 114 (L): HA 4.110 4.110 3.932 0.178 RESID 114 (L): C 179.540 179.540 178.762 0.778 RESID 114 (L): CA 57.560 57.560 57.877 -0.317 RESID 114 (L): CB 41.470 41.470 41.598 -0.128 RESID 114 (L): H 8.270 8.270 8.223 0.047 RESID 115 (L): N 116.520 116.520 114.525 1.995 RESID 115 (L): HA 4.140 4.140 4.436 -0.296 RESID 115 (L): C 173.850 173.850 176.287 -2.437 RESID 115 (L): CA 55.420 55.420 53.728 1.692 RESID 115 (L): CB 44.720 44.720 41.361 3.360 RESID 115 (L): H 8.160 8.160 8.273 -0.113 RESID 116 (K): N 114.710 114.710 117.657 -2.947 RESID 116 (K): HA 3.810 3.810 4.064 -0.254 RESID 116 (K): C 176.510 176.510 175.677 0.833 RESID 116 (K): CA 57.200 57.200 56.851 0.349 RESID 116 (K): CB 29.020 29.020 29.489 -0.469 RESID 116 (K): H 7.580 7.580 7.830 -0.250 RESID 117 (V): N 119.050 119.050 118.605 0.445 RESID 117 (V): HA 3.610 3.610 4.177 -0.567 RESID 117 (V): C 175.860 175.860 176.159 -0.299 RESID 117 (V): CA 63.510 63.510 60.250 3.260 RESID 117 (V): CB 32.350 32.350 33.072 -0.722 RESID 117 (V): H 7.980 7.980 7.918 0.062 RESID 118 (D): N 126.900 126.900 123.567 3.333 RESID 118 (D): HA 4.250 4.250 4.340 -0.090 RESID 118 (D): C 177.700 177.700 177.550 0.150 RESID 118 (D): CA 56.050 56.050 55.353 0.697 RESID 118 (D): CB 42.580 42.580 40.563 2.017 RESID 118 (D): H 8.930 8.930 8.793 0.137 RESID 119 (S): N 124.790 124.790 117.887 6.903 RESID 119 (S): HA 4.070 4.070 4.102 -0.032 RESID 119 (S): C 177.220 177.220 176.514 0.706 RESID 119 (S): CA 61.640 61.640 62.435 -0.795 RESID 119 (S): CB 63.510 63.510 63.359 0.151 RESID 119 (S): H 8.560 8.560 8.776 -0.216 RESID 120 (T): N 119.880 119.880 116.762 3.118 RESID 120 (T): HA 4.190 4.190 4.282 -0.092 RESID 120 (T): C 177.120 177.120 176.496 0.624 RESID 120 (T): CA 66.280 66.280 65.438 0.842 RESID 120 (T): CB 68.420 68.420 68.870 -0.450 RESID 120 (T): H 8.310 8.310 8.126 0.184 RESID 121 (K): N 122.270 122.270 122.660 -0.390 RESID 121 (K): HA 4.120 4.120 4.153 -0.033 RESID 121 (K): C 178.970 178.970 178.618 0.352 RESID 121 (K): CA 59.580 59.580 59.475 0.105 RESID 121 (K): CB 34.250 34.250 32.312 1.938 RESID 121 (K): H 7.700 7.700 7.999 -0.299 RESID 122 (V): N 120.070 120.070 119.412 0.658 RESID 122 (V): HA 3.430 3.430 3.930 -0.500 RESID 122 (V): C 179.860 179.860 177.613 2.247 RESID 122 (V): CA 68.580 68.580 65.532 3.048 RESID 122 (V): CB 32.820 32.820 32.015 0.805 RESID 122 (V): H 7.890 7.890 8.206 -0.316 RESID 123 (D): N 122.270 122.270 120.692 1.578 RESID 123 (D): HA 4.470 4.470 4.361 0.109 RESID 123 (D): C 178.630 178.630 178.283 0.347 RESID 123 (D): CA 57.800 57.800 57.955 -0.155 RESID 123 (D): CB 42.020 42.020 40.959 1.061 RESID 123 (D): H 8.270 8.270 8.075 0.195 RESID 124 (E): N 119.600 119.600 119.381 0.219 RESID 124 (E): HA 3.970 3.970 4.035 -0.065 RESID 124 (E): C 179.920 179.920 179.048 0.872 RESID 124 (E): CA 60.060 60.060 59.310 0.750 RESID 124 (E): CB 29.970 29.970 29.673 0.297 RESID 124 (E): H 8.610 8.610 8.416 0.194 RESID 125 (A): N 120.070 120.070 121.101 -1.031 RESID 125 (A): HA 3.830 3.830 4.120 -0.290 RESID 125 (A): C 178.760 178.760 179.314 -0.554 RESID 125 (A): CA 55.380 55.380 54.797 0.583 RESID 125 (A): CB 20.140 20.140 18.433 1.706 RESID 125 (A): H 8.420 8.420 8.287 0.133 RESID 126 (G): N 106.740 106.740 107.101 -0.361 RESID 126 (G): C 175.740 175.740 175.947 -0.207 RESID 126 (G): CA 47.290 47.290 46.908 0.382 RESID 126 (G): H 8.200 8.200 8.247 -0.047 RESID 127 (K): N 120.920 120.920 121.975 -1.055 RESID 127 (K): HA 3.930 3.930 4.048 -0.118 RESID 127 (K): C 180.320 180.320 178.928 1.392 RESID 127 (K): CA 60.210 60.210 59.511 0.699 RESID 127 (K): CB 32.980 32.980 32.444 0.536 RESID 127 (K): H 8.000 8.000 8.361 -0.361 RESID 128 (K): N 118.400 118.400 119.301 -0.901 RESID 128 (K): HA 4.170 4.170 4.139 0.031 RESID 128 (K): C 180.030 180.030 179.029 1.001 RESID 128 (K): CA 58.750 58.750 58.914 -0.164 RESID 128 (K): CB 32.270 32.270 32.042 0.228 RESID 128 (K): H 7.170 7.170 7.831 -0.661 RESID 129 (V): N 121.050 121.050 120.362 0.688 RESID 129 (V): HA 3.280 3.280 3.346 -0.066 RESID 129 (V): C 177.120 177.120 177.705 -0.585 RESID 129 (V): CA 67.350 67.350 67.135 0.215 RESID 129 (V): CB 31.630 31.630 31.289 0.341 RESID 129 (V): H 7.980 7.980 8.062 -0.082 RESID 130 (K): N 120.040 120.040 120.157 -0.117 RESID 130 (K): HA 3.700 3.700 3.923 -0.223 RESID 130 (K): C 178.550 178.550 178.690 -0.140 RESID 130 (K): CA 60.330 60.330 59.957 0.373 RESID 130 (K): CB 33.770 33.770 32.299 1.471 RESID 130 (K): H 8.910 8.910 8.605 0.305 RESID 131 (A): N 119.570 119.570 122.400 -2.830 RESID 131 (A): HA 4.220 4.220 4.042 0.178 RESID 131 (A): C 180.520 180.520 179.346 1.174 RESID 131 (A): CA 55.220 55.220 55.162 0.058 RESID 131 (A): CB 18.470 18.470 18.154 0.316 RESID 131 (A): H 7.920 7.920 7.980 -0.060 RESID 132 (Y): N 120.510 120.510 120.452 0.058 RESID 132 (Y): HA 4.460 4.460 4.185 0.275 RESID 132 (Y): C 176.510 176.510 177.889 -1.379 RESID 132 (Y): CA 61.640 61.640 61.845 -0.205 RESID 132 (Y): CB 38.690 38.690 38.786 -0.096 RESID 132 (Y): H 7.930 7.930 8.139 -0.209 RESID 133 (L): N 117.290 117.290 119.763 -2.473 RESID 133 (L): HA 3.840 3.840 3.717 0.123 RESID 133 (L): C 178.610 178.610 178.734 -0.124 RESID 133 (L): CA 57.720 57.720 58.129 -0.409 RESID 133 (L): CB 40.430 40.430 41.909 -1.479 RESID 133 (L): H 8.240 8.240 8.838 -0.598 RESID 134 (E): N 119.140 119.140 118.128 1.012 RESID 134 (E): HA 3.860 3.860 4.250 -0.390 RESID 134 (E): C 180.200 180.200 178.785 1.415 RESID 134 (E): CA 59.940 59.940 58.431 1.508 RESID 134 (E): CB 29.810 29.810 29.481 0.329 RESID 134 (E): H 8.370 8.370 8.612 -0.242 RESID 135 (K): N 121.390 121.390 120.710 0.680 RESID 135 (K): HA 4.000 4.000 4.085 -0.085 RESID 135 (K): C 179.080 179.080 178.385 0.695 RESID 135 (K): CA 59.620 59.620 59.020 0.600 RESID 135 (K): CB 32.270 32.270 32.504 -0.234 RESID 135 (K): H 7.820 7.820 7.677 0.143 RESID 136 (I): N 110.310 110.310 111.915 -1.605 RESID 136 (I): HA 4.300 4.300 4.380 -0.080 RESID 136 (I): C 175.520 175.520 176.232 -0.712 RESID 136 (I): CA 62.430 62.430 61.901 0.529 RESID 136 (I): CB 37.980 37.980 38.862 -0.882 RESID 136 (I): H 7.380 7.380 7.519 -0.139 RESID 137 (G): N 106.680 106.680 107.711 -1.031 RESID 137 (G): C 174.160 174.160 173.795 0.365 RESID 137 (G): CA 45.470 45.470 44.479 0.991 RESID 137 (G): H 7.470 7.470 7.741 -0.271 RESID 138 (I): N 124.310 124.310 121.296 3.014 RESID 138 (I): HA 4.200 4.200 4.387 -0.187 RESID 138 (I): C 174.190 174.190 174.417 -0.227 RESID 138 (I): CA 59.380 59.380 59.646 -0.266 RESID 138 (I): CB 37.340 37.340 38.598 -1.258 RESID 138 (I): H 8.530 8.530 8.136 0.394 RESID 139 (R): N 125.490 125.490 125.684 -0.194 RESID 139 (R): HA 4.620 4.620 4.798 -0.178 RESID 139 (R): C 175.750 175.750 173.772 1.978 RESID 139 (R): CA 54.660 54.660 53.825 0.835 RESID 139 (R): CB 33.140 33.140 33.116 0.024 RESID 139 (R): H 8.240 8.240 7.927 0.313 RESID 140 (G): N 104.750 104.750 105.812 -1.062 RESID 140 (G): C 172.920 172.920 172.240 0.680 RESID 140 (G): CA 45.430 45.430 45.061 0.369 RESID 140 (G): H 7.900 7.900 8.437 -0.537 RESID 141 (D): HA 4.510 4.510 4.697 -0.187 RESID 141 (D): C 175.060 175.060 175.576 -0.516 RESID 141 (D): CA 56.170 56.170 55.339 0.831 RESID 141 (D): CB 40.830 40.830 41.018 -0.188 RESID 142 (S): N 110.240 110.240 110.362 -0.122 RESID 142 (S): HA 4.740 4.740 4.646 0.094 RESID 142 (S): C 175.110 175.110 174.291 0.819 RESID 142 (S): CA 55.700 55.700 57.329 -1.629 RESID 142 (S): CB 67.390 67.390 65.599 1.791 RESID 142 (S): H 7.560 7.560 7.368 0.192 RESID 143 (V): N 122.950 122.950 119.017 3.933 RESID 143 (V): HA 3.730 3.730 3.807 -0.077 RESID 143 (V): C 176.230 176.230 177.069 -0.839 RESID 143 (V): CA 66.640 66.640 65.276 1.364 RESID 143 (V): CB 31.240 31.240 31.280 -0.041 RESID 143 (V): H 9.470 9.470 8.767 0.703 RESID 144 (E): N 121.390 121.390 120.777 0.613 RESID 144 (E): HA 3.640 3.640 4.099 -0.459 RESID 144 (E): C 176.880 176.880 178.471 -1.591 RESID 144 (E): CA 63.310 63.310 59.288 4.022 RESID 144 (E): CB 28.070 28.070 28.521 -0.451 RESID 144 (E): H 9.640 9.640 8.742 0.898 RESID 145 (A): N 118.770 118.770 122.032 -3.262 RESID 145 (A): HA 4.260 4.260 4.164 0.096 RESID 145 (A): C 180.350 180.350 179.602 0.748 RESID 145 (A): CA 54.780 54.780 54.642 0.138 RESID 145 (A): CB 19.190 19.190 18.086 1.104 RESID 145 (A): H 7.860 7.860 7.767 0.093 RESID 146 (A): N 120.920 120.920 121.679 -0.759 RESID 146 (A): HA 4.140 4.140 4.065 0.075 RESID 146 (A): C 179.150 179.150 179.467 -0.317 RESID 146 (A): CA 55.260 55.260 54.696 0.564 RESID 146 (A): CB 18.790 18.790 18.421 0.369 RESID 146 (A): H 8.110 8.110 7.882 0.228 RESID 147 (L): N 118.810 118.810 119.155 -0.345 RESID 147 (L): HA 3.880 3.880 3.891 -0.011 RESID 147 (L): C 179.080 179.080 178.718 0.362 RESID 147 (L): CA 58.390 58.390 57.900 0.490 RESID 147 (L): CB 42.260 42.260 41.498 0.762 RESID 147 (L): H 8.360 8.360 8.196 0.164 RESID 148 (D): N 121.620 121.620 118.832 2.788 RESID 148 (D): HA 4.520 4.520 4.239 0.281 RESID 148 (D): C 178.800 178.800 178.075 0.725 RESID 148 (D): CA 58.390 58.390 57.857 0.533 RESID 148 (D): CB 40.750 40.750 40.892 -0.141 RESID 148 (D): H 8.770 8.770 8.386 0.384 RESID 149 (N): N 118.630 118.630 118.732 -0.102 RESID 149 (N): HA 4.570 4.570 4.473 0.097 RESID 149 (N): C 177.970 177.970 177.713 0.257 RESID 149 (N): CA 56.010 56.010 56.139 -0.129 RESID 149 (N): CB 38.610 38.610 38.482 0.128 RESID 149 (N): H 7.960 7.960 8.007 -0.047 RESID 150 (L): N 120.030 120.030 117.763 2.267 RESID 150 (L): HA 4.060 4.060 4.215 -0.155 RESID 150 (L): C 177.790 177.790 179.007 -1.217 RESID 150 (L): CA 58.870 58.870 57.673 1.197 RESID 150 (L): CB 41.860 41.860 41.315 0.545 RESID 150 (L): H 8.230 8.230 8.025 0.205 RESID 151 (M): N 115.820 115.820 120.366 -4.546 RESID 151 (M): HA 4.390 4.390 3.854 0.536 RESID 151 (M): C 179.760 179.760 178.072 1.688 RESID 151 (M): CA 57.400 57.400 58.812 -1.412 RESID 151 (M): CB 31.080 31.080 32.540 -1.460 RESID 151 (M): H 8.800 8.800 8.168 0.632 RESID 152 (I): N 120.330 120.330 119.552 0.778 RESID 152 (I): HA 3.840 3.840 3.835 0.005 RESID 152 (I): C 178.660 178.660 178.280 0.380 RESID 152 (I): CA 65.800 65.800 64.234 1.567 RESID 152 (I): CB 38.450 38.450 36.433 2.017 RESID 152 (I): H 8.540 8.540 8.375 0.165 RESID 153 (K): N 118.930 118.930 119.520 -0.590 RESID 153 (K): HA 4.200 4.200 4.101 0.099 RESID 153 (K): C 179.650 179.650 179.549 0.101 RESID 153 (K): CA 59.980 59.980 58.532 1.448 RESID 153 (K): CB 33.540 33.540 31.980 1.560 RESID 153 (K): H 7.510 7.510 8.035 -0.525 RESID 154 (V): N 119.810 119.810 120.352 -0.542 RESID 154 (V): HA 3.630 3.630 3.703 -0.073 RESID 154 (V): C 178.350 178.350 177.900 0.450 RESID 154 (V): CA 67.230 67.230 66.363 0.867 RESID 154 (V): CB 32.740 32.740 31.411 1.329 RESID 154 (V): H 8.740 8.740 8.000 0.740 RESID 155 (Y): N 118.370 118.370 118.584 -0.214 RESID 155 (Y): HA 4.270 4.270 4.164 0.106 RESID 155 (Y): C 178.580 178.580 178.146 0.434 RESID 155 (Y): CA 62.910 62.910 59.651 3.259 RESID 155 (Y): CB 37.980 37.980 36.939 1.041 RESID 155 (Y): H 8.520 8.520 8.045 0.475 RESID 156 (E): N 119.900 119.900 120.738 -0.838 RESID 156 (E): HA 4.180 4.180 4.244 -0.064 RESID 156 (E): C 179.270 179.270 178.926 0.344 RESID 156 (E): CA 59.380 59.380 59.605 -0.224 RESID 156 (E): CB 30.210 30.210 29.565 0.645 RESID 156 (E): H 8.250 8.250 8.490 -0.240 RESID 157 (I): N 119.510 119.510 118.032 1.478 RESID 157 (I): HA 4.080 4.080 3.931 0.149 RESID 157 (I): C 177.890 177.890 178.299 -0.409 RESID 157 (I): CA 63.310 63.310 63.883 -0.573 RESID 157 (I): CB 38.210 38.210 37.168 1.042 RESID 157 (I): H 7.630 7.630 7.889 -0.259 RESID 158 (T): N 114.240 114.240 116.081 -1.841 RESID 158 (T): HA 4.130 4.130 4.173 -0.043 RESID 158 (T): C 175.530 175.530 175.536 -0.006 RESID 158 (T): CA 64.460 64.460 65.753 -1.293 RESID 158 (T): CB 69.610 69.610 69.250 0.360 RESID 158 (T): H 7.770 7.770 7.978 -0.208 RESID 159 (K): N 120.280 120.280 119.096 1.184 RESID 159 (K): HA 4.310 4.310 4.582 -0.272 RESID 159 (K): C 177.420 177.420 176.413 1.007 RESID 159 (K): CA 57.400 57.400 54.784 2.616 RESID 159 (K): CB 33.220 33.220 33.938 -0.718 RESID 159 (K): H 7.890 7.890 8.401 -0.511 RESID 160 (G): N 107.910 107.910 109.199 -1.289 RESID 160 (G): C 174.430 174.430 174.461 -0.031 RESID 160 (G): CA 45.980 45.980 45.236 0.744 RESID 160 (G): H 7.930 7.930 7.773 0.157 RESID 161 (T): N 113.570 113.570 117.889 -4.319 RESID 161 (T): HA 4.390 4.390 4.256 0.134 RESID 161 (T): C 174.790 174.790 175.028 -0.238 RESID 161 (T): CA 61.960 61.960 63.495 -1.535 RESID 161 (T): CB 70.010 70.010 69.582 0.428 RESID 161 (T): H 7.970 7.970 7.562 0.408 RESID 162 (V): N 121.980 121.980 122.073 -0.093 RESID 162 (V): HA 4.120 4.120 4.253 -0.133 RESID 162 (V): C 176.300 176.300 175.525 0.775 RESID 162 (V): CA 62.830 62.830 61.552 1.278 RESID 162 (V): CB 33.060 33.060 33.013 0.047 RESID 162 (V): H 8.130 8.130 8.152 -0.022 RESID 163 (E): N 124.140 124.140 123.956 0.184 RESID 163 (E): HA 4.310 4.310 4.312 -0.002 RESID 163 (E): C 176.870 176.870 175.866 1.004 RESID 163 (E): CA 57.080 57.080 56.560 0.520 RESID 163 (E): CB 30.440 30.440 29.498 0.942 RESID 163 (E): H 8.490 8.490 8.496 -0.006 RESID 164 (S): N 116.800 116.800 119.550 -2.750 RESID 164 (S): HA 4.430 4.430 4.766 -0.336 RESID 164 (S): C 174.940 174.940 173.723 1.217 RESID 164 (S): CA 59.070 59.070 58.706 0.364 RESID 164 (S): CB 64.220 64.220 63.700 0.520 RESID 164 (S): H 8.300 8.300 8.792 -0.492 RESID 165 (S): C 174.660 174.660 173.084 1.576 RESID 165 (S): CA 58.870 58.870 57.226 1.644 RESID 165 (S): CB 64.060 64.060 65.076 -1.016 RESID 166 (A): N 125.490 125.490 122.186 3.304 RESID 166 (A): HA 4.350 4.350 4.238 0.112 RESID 166 (A): C 177.780 177.780 175.738 2.042 RESID 166 (A): CA 53.000 53.000 52.721 0.279 RESID 166 (A): CB 19.340 19.340 18.044 1.296 RESID 166 (A): H 8.180 8.180 8.534 -0.354 RESID 167 (Q): N 118.690 118.690 125.377 -6.687 RESID 167 (Q): HA 4.340 4.340 4.272 0.068 RESID 167 (Q): C 176.680 176.680 175.316 1.364 RESID 167 (Q): CA 56.250 56.250 55.382 0.868 RESID 167 (Q): CB 29.650 29.650 29.451 0.199 RESID 167 (Q): H 8.170 8.170 8.518 -0.348 RESID 168 (G): N 109.670 109.670 113.471 -3.801 RESID 168 (G): C 174.460 174.460 173.489 0.971 RESID 168 (G): CA 45.670 45.670 44.136 1.534 RESID 168 (G): H 8.250 8.250 7.817 0.433 RESID 169 (T): N 112.660 112.660 116.453 -3.793 RESID 169 (T): HA 4.360 4.360 4.254 0.106 RESID 169 (T): C 174.720 174.720 174.249 0.471 RESID 169 (T): CA 62.080 62.080 61.505 0.575 RESID 169 (T): CB 69.930 69.930 68.166 1.764 RESID 169 (T): H 8.070 8.070 8.355 -0.285 RESID 170 (D): N 123.090 123.090 122.156 0.934 RESID 170 (D): HA 4.700 4.700 4.274 0.426 RESID 170 (D): C 176.130 176.130 174.722 1.408 RESID 170 (D): CA 54.780 54.780 55.621 -0.841 RESID 170 (D): CB 42.260 42.260 40.722 1.538 RESID 170 (D): H 8.170 8.170 8.074 0.096 RESID 171 (S): N 117.110 117.110 113.036 4.074 RESID 171 (S): HA 4.430 4.430 4.579 -0.149 RESID 171 (S): C 174.770 174.770 174.004 0.766 RESID 171 (S): CA 57.960 57.960 57.807 0.153 RESID 171 (S): CB 64.940 64.940 64.994 -0.054 RESID 171 (S): H 8.450 8.450 8.121 0.329 RESID 172 (E): N 122.970 122.970 123.556 -0.586 RESID 172 (E): HA 4.030 4.030 3.955 0.075 RESID 172 (E): C 178.860 178.860 177.631 1.229 RESID 172 (E): CA 59.700 59.700 59.898 -0.197 RESID 172 (E): CB 29.650 29.650 29.823 -0.173 RESID 172 (E): H 8.830 8.830 8.851 -0.021 RESID 173 (E): N 119.750 119.750 119.494 0.256 RESID 173 (E): HA 3.980 3.980 4.037 -0.057 RESID 173 (E): C 178.920 178.920 178.258 0.662 RESID 173 (E): CA 60.060 60.060 59.290 0.770 RESID 173 (E): CB 29.730 29.730 28.985 0.745 RESID 173 (E): H 8.580 8.580 8.563 0.017 RESID 174 (L): N 121.860 121.860 120.345 1.515 RESID 174 (L): HA 4.180 4.180 4.017 0.163 RESID 174 (L): C 178.210 178.210 178.542 -0.332 RESID 174 (L): CA 57.880 57.880 57.855 0.025 RESID 174 (L): CB 41.150 41.150 41.104 0.046 RESID 174 (L): H 7.920 7.920 7.823 0.097 RESID 175 (K): N 118.740 118.740 119.317 -0.577 RESID 175 (K): HA 3.780 3.780 3.955 -0.175 RESID 175 (K): C 178.700 178.700 179.414 -0.714 RESID 175 (K): CA 61.170 61.170 59.630 1.540 RESID 175 (K): CB 32.430 32.430 31.834 0.596 RESID 175 (K): H 8.340 8.340 8.306 0.034 RESID 176 (T): N 113.820 113.820 116.206 -2.386 RESID 176 (T): HA 3.840 3.840 4.069 -0.229 RESID 176 (T): C 176.620 176.620 176.636 -0.016 RESID 176 (T): CA 66.910 66.910 66.101 0.809 RESID 176 (T): CB 69.610 69.610 68.570 1.040 RESID 176 (T): H 7.950 7.950 8.045 -0.095 RESID 177 (L): N 124.380 124.380 123.924 0.456 RESID 177 (L): HA 3.830 3.830 3.993 -0.163 RESID 177 (L): C 177.790 177.790 177.883 -0.093 RESID 177 (L): CA 57.990 57.990 57.972 0.018 RESID 177 (L): CB 42.580 42.580 41.035 1.545 RESID 177 (L): H 7.480 7.480 8.158 -0.678 RESID 178 (L): N 117.230 117.230 118.164 -0.934 RESID 178 (L): HA 3.840 3.840 3.902 -0.062 RESID 178 (L): C 179.540 179.540 179.667 -0.127 RESID 178 (L): CA 58.390 58.390 57.507 0.883 RESID 178 (L): CB 42.340 42.340 41.311 1.029 RESID 178 (L): H 8.670 8.670 8.320 0.350 RESID 179 (L): N 119.230 119.230 122.745 -3.515 RESID 179 (L): HA 4.080 4.080 4.211 -0.131 RESID 179 (L): C 179.310 179.310 179.390 -0.080 RESID 179 (L): CA 58.390 58.390 57.947 0.443 RESID 179 (L): CB 42.020 42.020 40.787 1.233 RESID 179 (L): H 7.940 7.940 8.392 -0.452 RESID 180 (K): N 121.910 121.910 119.876 2.034 RESID 180 (K): HA 4.190 4.190 4.395 -0.205 RESID 180 (K): C 178.740 178.740 179.511 -0.771 RESID 180 (K): CA 59.180 59.180 58.235 0.945 RESID 180 (K): CB 31.870 31.870 31.860 0.010 RESID 180 (K): H 7.420 7.420 8.123 -0.703 RESID 181 (F): N 118.220 118.220 119.901 -1.681 RESID 181 (F): HA 4.750 4.750 4.285 0.465 RESID 181 (F): C 178.520 178.520 177.706 0.814 RESID 181 (F): CA 57.080 57.080 60.609 -3.529 RESID 181 (F): CB 37.980 37.980 38.446 -0.466 RESID 181 (F): H 9.000 9.000 8.657 0.343 RESID 182 (S): N 113.300 113.300 115.357 -2.057 RESID 182 (S): HA 3.930 3.930 4.137 -0.207 RESID 182 (S): C 177.080 177.080 176.920 0.160 RESID 182 (S): CA 62.000 62.000 62.406 -0.406 RESID 182 (S): CB 63.510 63.510 62.688 0.822 RESID 182 (S): H 8.620 8.620 8.896 -0.276 RESID 183 (E): N 121.540 121.540 123.072 -1.532 RESID 183 (E): HA 4.070 4.070 4.017 0.053 RESID 183 (E): C 179.860 179.860 178.785 1.075 RESID 183 (E): CA 59.780 59.780 59.485 0.295 RESID 183 (E): CB 29.890 29.890 29.459 0.431 RESID 183 (E): H 8.250 8.250 8.569 -0.319 RESID 184 (D): N 121.740 121.740 120.637 1.103 RESID 184 (D): HA 4.510 4.510 4.411 0.099 RESID 184 (D): C 179.570 179.570 178.334 1.236 RESID 184 (D): CA 57.560 57.560 57.358 0.202 RESID 184 (D): CB 40.990 40.990 41.010 -0.019 RESID 184 (D): H 8.840 8.840 8.273 0.567 RESID 185 (L): N 121.420 121.420 121.750 -0.330 RESID 185 (L): HA 4.130 4.130 4.041 0.089 RESID 185 (L): C 178.840 178.840 178.625 0.215 RESID 185 (L): CA 58.230 58.230 58.550 -0.320 RESID 185 (L): CB 42.650 42.650 41.624 1.026 RESID 185 (L): H 8.350 8.350 8.509 -0.159 RESID 186 (K): N 119.640 119.640 118.641 0.999 RESID 186 (K): HA 4.120 4.120 4.061 0.059 RESID 186 (K): C 178.820 178.820 179.066 -0.246 RESID 186 (K): CA 59.740 59.740 58.966 0.774 RESID 186 (K): CB 32.510 32.510 32.181 0.329 RESID 186 (K): H 8.220 8.220 8.313 -0.093 RESID 187 (A): N 120.160 120.160 122.657 -2.497 RESID 187 (A): HA 4.160 4.160 4.061 0.099 RESID 187 (A): C 180.450 180.450 179.734 0.716 RESID 187 (A): CA 55.140 55.140 55.310 -0.170 RESID 187 (A): CB 18.470 18.470 18.408 0.062 RESID 187 (A): H 8.010 8.010 8.077 -0.067 RESID 188 (E): N 117.930 117.930 118.097 -0.167 RESID 188 (E): HA 4.180 4.180 4.041 0.139 RESID 188 (E): C 178.780 178.780 179.484 -0.704 RESID 188 (E): CA 58.830 58.830 59.297 -0.467 RESID 188 (E): CB 29.970 29.970 29.198 0.771 RESID 188 (E): H 7.640 7.640 8.429 -0.789 RESID 189 (Q): N 117.230 117.230 118.524 -1.294 RESID 189 (Q): HA 4.230 4.230 3.932 0.298 RESID 189 (Q): C 179.190 179.190 178.567 0.623 RESID 189 (Q): CA 59.740 59.740 58.493 1.246 RESID 189 (Q): CB 29.650 29.650 29.041 0.609 RESID 189 (Q): H 8.280 8.280 8.205 0.075 RESID 190 (E): N 118.340 118.340 120.331 -1.991 RESID 190 (E): HA 4.120 4.120 3.796 0.324 RESID 190 (E): C 178.210 178.210 178.728 -0.518 RESID 190 (E): CA 58.750 58.750 58.645 0.105 RESID 190 (E): CB 29.970 29.970 29.025 0.945 RESID 190 (E): H 8.250 8.250 8.080 0.170 RESID 191 (L): N 118.930 118.930 120.730 -1.800 RESID 191 (L): HA 4.090 4.090 3.874 0.216 RESID 191 (L): C 178.500 178.500 179.254 -0.754 RESID 191 (L): CA 57.000 57.000 58.020 -1.020 RESID 191 (L): CB 42.500 42.500 41.770 0.730 RESID 191 (L): H 7.530 7.530 8.073 -0.543 RESID 192 (H): N 115.650 115.650 114.795 0.855 RESID 192 (H): HA 4.720 4.720 4.510 0.210 RESID 192 (H): C 176.090 176.090 177.469 -1.379 RESID 192 (H): CA 56.690 56.690 57.638 -0.948 RESID 192 (H): CB 30.760 30.760 29.105 1.655 RESID 192 (H): H 7.450 7.450 8.248 -0.798 RESID 193 (S): N 115.480 115.480 118.081 -2.601 RESID 193 (S): HA 4.310 4.310 3.938 0.372 RESID 193 (S): CA 60.180 60.180 61.932 -1.752 RESID 193 (S): CB 64.060 64.060 62.177 1.883 RESID 193 (S): H 8.020 8.020 8.097 -0.077 RESID 194 (E): C 177.410 177.410 179.294 -1.884 RESID 194 (E): CA 57.840 57.840 59.014 -1.174 RESID 194 (E): CB 29.890 29.890 29.194 0.696 RESID 195 (A): N 122.910 122.910 122.914 -0.004 RESID 195 (A): HA 4.190 4.190 4.082 0.108 RESID 195 (A): C 178.610 178.610 179.449 -0.839 RESID 195 (A): CA 53.790 53.790 54.986 -1.196 RESID 195 (A): CB 19.260 19.260 18.685 0.575 RESID 195 (A): H 8.020 8.020 7.591 0.429 RESID 196 (K): N 117.770 117.770 115.468 2.302 RESID 196 (K): HA 4.260 4.260 4.469 -0.209 RESID 196 (K): C 177.400 177.400 176.361 1.039 RESID 196 (K): CA 57.000 57.000 54.806 2.194 RESID 196 (K): CB 32.740 32.740 32.771 -0.031 RESID 196 (K): H 7.990 7.990 8.155 -0.165 RESID 197 (G): N 109.010 109.010 109.091 -0.081 RESID 197 (G): C 175.770 175.770 175.651 0.119 RESID 197 (G): CA 46.100 46.100 44.997 1.103 RESID 197 (G): H 8.220 8.220 7.707 0.513 RESID 198 (G): N 109.150 109.150 109.711 -0.561 RESID 198 (G): C 174.760 174.760 175.492 -0.732 RESID 198 (G): CA 46.930 46.930 46.992 -0.062 RESID 198 (G): H 8.210 8.210 8.796 -0.586 RESID 199 (E): N 121.560 121.560 121.555 0.005 RESID 199 (E): HA 4.020 4.020 4.034 -0.014 RESID 199 (E): C 178.500 178.500 178.298 0.202 RESID 199 (E): CA 59.900 59.900 59.328 0.572 RESID 199 (E): CB 29.570 29.570 29.016 0.554 RESID 199 (E): H 8.510 8.510 8.591 -0.080 RESID 200 (A): N 122.390 122.390 123.111 -0.721 RESID 200 (A): HA 4.200 4.200 4.194 0.006 RESID 200 (A): C 180.360 180.360 180.015 0.345 RESID 200 (A): CA 54.780 54.780 54.708 0.072 RESID 200 (A): CB 18.390 18.390 18.145 0.245 RESID 200 (A): H 8.190 8.190 8.067 0.123 RESID 201 (L): N 120.800 120.800 120.331 0.469 RESID 201 (L): HA 4.210 4.210 4.146 0.064 RESID 201 (L): C 179.270 179.270 179.475 -0.205 RESID 201 (L): CA 57.680 57.680 57.543 0.137 RESID 201 (L): CB 42.180 42.180 41.726 0.454 RESID 201 (L): H 7.720 7.720 8.601 -0.881 RESID 202 (L): N 120.680 120.680 120.588 0.092 RESID 202 (L): HA 3.980 3.980 3.873 0.107 RESID 202 (L): C 179.030 179.030 178.483 0.547 RESID 202 (L): CA 58.430 58.430 58.388 0.042 RESID 202 (L): CB 41.620 41.620 41.406 0.214 RESID 202 (L): H 8.470 8.470 8.565 -0.095 RESID 203 (S): N 113.290 113.290 114.683 -1.393 RESID 203 (S): HA 4.180 4.180 4.102 0.078 RESID 203 (S): C 177.300 177.300 176.899 0.401 RESID 203 (S): CA 62.080 62.080 62.739 -0.659 RESID 203 (S): CB 63.030 63.030 62.934 0.096 RESID 203 (S): H 8.210 8.210 8.404 -0.194 RESID 204 (S): N 117.500 117.500 118.295 -0.795 RESID 204 (S): HA 4.050 4.050 4.205 -0.155 RESID 204 (S): C 177.570 177.570 176.381 1.189 RESID 204 (S): CA 61.880 61.880 61.658 0.222 RESID 204 (S): CB 63.510 63.510 62.783 0.727 RESID 204 (S): H 7.730 7.730 8.340 -0.610 RESID 205 (M): N 122.500 122.500 122.948 -0.448 RESID 205 (M): HA 4.140 4.140 4.088 0.052 RESID 205 (M): C 177.680 177.680 177.920 -0.240 RESID 205 (M): CA 60.140 60.140 59.403 0.737 RESID 205 (M): CB 33.460 33.460 32.656 0.804 RESID 205 (M): H 8.170 8.170 8.670 -0.500 RESID 206 (K): N 121.410 121.410 118.392 3.018 RESID 206 (K): HA 3.750 3.750 4.011 -0.261 RESID 206 (K): C 178.780 178.780 179.329 -0.549 RESID 206 (K): CA 60.330 60.330 59.859 0.471 RESID 206 (K): CB 32.270 32.270 32.384 -0.114 RESID 206 (K): H 8.810 8.810 8.413 0.397 RESID 207 (T): N 116.580 116.580 117.461 -0.881 RESID 207 (T): HA 4.060 4.060 3.962 0.098 RESID 207 (T): C 176.730 176.730 177.026 -0.296 RESID 207 (T): CA 67.150 67.150 66.805 0.345 RESID 207 (T): CB 69.220 69.220 68.724 0.496 RESID 207 (T): H 7.930 7.930 8.220 -0.290 RESID 208 (Q): N 121.390 121.390 120.503 0.887 RESID 208 (Q): HA 4.060 4.060 4.070 -0.010 RESID 208 (Q): C 178.550 178.550 178.061 0.489 RESID 208 (Q): CA 59.300 59.300 59.255 0.045 RESID 208 (Q): CB 28.860 28.860 28.253 0.607 RESID 208 (Q): H 7.600 7.600 8.297 -0.697 RESID 209 (H): N 122.360 122.360 119.140 3.220 RESID 209 (H): HA 3.830 3.830 4.185 -0.355 RESID 209 (H): C 176.390 176.390 177.053 -0.663 RESID 209 (H): CA 61.720 61.720 60.227 1.493 RESID 209 (H): CB 29.100 29.100 30.151 -1.050 RESID 209 (H): H 8.980 8.980 8.469 0.511 RESID 210 (D): N 120.740 120.740 120.136 0.604 RESID 210 (D): HA 4.350 4.350 4.374 -0.024 RESID 210 (D): C 179.490 179.490 178.209 1.281 RESID 210 (D): CA 57.920 57.920 57.712 0.208 RESID 210 (D): CB 40.590 40.590 40.862 -0.272 RESID 210 (D): H 8.770 8.770 8.381 0.389 RESID 211 (E): N 119.010 119.010 120.891 -1.881 RESID 211 (E): HA 3.970 3.970 4.008 -0.038 RESID 211 (E): C 179.070 179.070 178.979 0.091 RESID 211 (E): CA 59.300 59.300 59.495 -0.195 RESID 211 (E): CB 29.490 29.490 29.811 -0.321 RESID 211 (E): H 7.850 7.850 8.038 -0.188 RESID 212 (L): N 122.500 122.500 120.030 2.470 RESID 212 (L): HA 4.070 4.070 4.077 -0.007 RESID 212 (L): C 179.340 179.340 179.256 0.084 RESID 212 (L): CA 58.390 58.390 58.263 0.127 RESID 212 (L): CB 42.180 42.180 41.279 0.901 RESID 212 (L): H 8.070 8.070 8.411 -0.341 RESID 213 (L): N 118.110 118.110 118.205 -0.095 RESID 213 (L): HA 4.200 4.200 3.665 0.535 RESID 213 (L): C 179.610 179.610 179.103 0.507 RESID 213 (L): CA 58.750 58.750 57.974 0.776 RESID 213 (L): CB 41.230 41.230 41.147 0.083 RESID 213 (L): H 8.370 8.370 8.084 0.286 RESID 214 (K): N 117.290 117.290 120.236 -2.946 RESID 214 (K): HA 3.830 3.830 3.935 -0.105 RESID 214 (K): C 179.900 179.900 178.973 0.927 RESID 214 (K): CA 60.330 60.330 59.783 0.547 RESID 214 (K): CB 32.350 32.350 32.276 0.073 RESID 214 (K): H 7.560 7.560 8.241 -0.681 RESID 215 (K): N 120.330 120.330 119.446 0.884 RESID 215 (K): HA 4.020 4.020 4.033 -0.013 RESID 215 (K): C 180.550 180.550 179.375 1.175 RESID 215 (K): CA 60.100 60.100 59.101 0.999 RESID 215 (K): CB 32.740 32.740 31.913 0.827 RESID 215 (K): H 7.830 7.830 8.104 -0.274 RESID 216 (F): N 117.370 117.370 117.319 0.051 RESID 216 (F): HA 4.080 4.080 4.199 -0.119 RESID 216 (F): C 178.200 178.200 177.344 0.856 RESID 216 (F): CA 62.120 62.120 61.167 0.953 RESID 216 (F): CB 39.720 39.720 38.486 1.234 RESID 216 (F): H 8.010 8.010 8.351 -0.341 RESID 217 (A): N 118.990 118.990 120.492 -1.502 RESID 217 (A): HA 4.110 4.110 4.237 -0.127 RESID 217 (A): C 177.330 177.330 178.287 -0.957 RESID 217 (A): CA 53.750 53.750 53.364 0.386 RESID 217 (A): CB 17.600 17.600 18.520 -0.920 RESID 217 (A): H 7.720 7.720 7.837 -0.117 RESID 218 (A): N 118.690 118.690 120.543 -1.853 RESID 218 (A): HA 4.360 4.360 4.346 0.014 RESID 218 (A): C 177.930 177.930 177.693 0.237 RESID 218 (A): CA 52.090 52.090 53.140 -1.050 RESID 218 (A): CB 19.740 19.740 19.544 0.196 RESID 218 (A): H 7.280 7.280 7.707 -0.427 RESID 219 (L): N 119.980 119.980 121.224 -1.244 RESID 219 (L): HA 4.270 4.270 4.527 -0.257 RESID 219 (L): C 176.150 176.150 175.222 0.928 RESID 219 (L): CA 56.170 56.170 54.785 1.385 RESID 219 (L): CB 42.810 42.810 43.660 -0.850 RESID 219 (L): H 7.050 7.050 7.639 -0.589 RESID 220 (T): N 112.070 112.070 117.856 -5.786 RESID 220 (T): HA 4.700 4.700 4.894 -0.194 RESID 220 (T): C 173.400 173.400 173.092 0.308 RESID 220 (T): CA 58.190 58.190 58.227 -0.037 RESID 220 (T): CB 70.960 70.960 69.240 1.720 RESID 220 (T): H 8.040 8.040 8.276 -0.236 RESID 221 (P): HA 4.710 4.710 4.718 -0.008 RESID 221 (P): C 176.720 176.720 176.161 0.559 RESID 221 (P): CA 62.910 62.910 62.194 0.716 RESID 221 (P): CB 34.250 34.250 33.536 0.714 RESID 222 (T): N 120.460 120.460 118.714 1.746 RESID 222 (T): HA 4.250 4.250 4.320 -0.070 RESID 222 (T): C 175.190 175.190 175.130 0.060 RESID 222 (T): CA 64.650 64.650 62.764 1.886 RESID 222 (T): CB 70.410 70.410 68.188 2.222 RESID 222 (T): H 8.530 8.530 8.409 0.121 RESID 223 (F): N 122.260 122.260 122.687 -0.427 RESID 223 (F): HA 4.990 4.990 4.602 0.388 RESID 223 (F): C 172.560 172.560 174.956 -2.396 RESID 223 (F): CA 56.770 56.770 58.042 -1.272 RESID 223 (F): CB 40.590 40.590 39.056 1.534 RESID 223 (F): H 8.950 8.950 7.666 1.284 RESID 224 (L): N 123.440 123.440 120.445 2.995 RESID 224 (L): HA 4.670 4.670 4.353 0.317 RESID 224 (L): C 175.090 175.090 177.295 -2.205 RESID 224 (L): CA 54.030 54.030 54.413 -0.383 RESID 224 (L): CB 46.300 46.300 42.791 3.509 RESID 224 (L): H 7.210 7.210 7.231 -0.021 RESID 225 (T): N 113.010 113.010 112.421 0.589 RESID 225 (T): HA 4.790 4.790 4.566 0.224 RESID 225 (T): C 176.130 176.130 175.052 1.078 RESID 225 (T): CA 59.860 59.860 61.039 -1.179 RESID 225 (T): CB 72.860 72.860 69.630 3.230 RESID 225 (T): H 9.200 9.200 8.239 0.961 RESID 226 (S): N 115.350 115.350 117.704 -2.354 RESID 226 (S): C 177.410 177.410 175.994 1.416 RESID 226 (S): CA 57.400 57.400 58.378 -0.978 RESID 226 (S): CB 66.200 66.200 63.982 2.218 RESID 226 (S): H 8.830 8.830 8.500 0.330 RESID 227 (E): N 121.200 121.200 122.237 -1.037 RESID 227 (E): HA 4.020 4.020 3.872 0.148 RESID 227 (E): C 177.680 177.680 177.385 0.295 RESID 227 (E): CA 59.500 59.500 58.970 0.530 RESID 227 (E): CB 29.570 29.570 29.485 0.085 RESID 227 (E): H 8.320 8.320 9.021 -0.701 RESID 228 (D): N 115.350 115.350 117.947 -2.597 RESID 228 (D): HA 4.550 4.550 4.376 0.174 RESID 228 (D): C 177.640 177.640 178.450 -0.810 RESID 228 (D): CA 57.400 57.400 56.989 0.411 RESID 228 (D): CB 43.050 43.050 40.482 2.568 RESID 228 (D): H 7.570 7.570 8.291 -0.721 RESID 229 (I): N 108.150 108.150 115.956 -7.806 RESID 229 (I): HA 4.510 4.510 4.232 0.278 RESID 229 (I): C 173.130 173.130 177.773 -4.643 RESID 229 (I): CA 61.290 61.290 62.790 -1.500 RESID 229 (I): CB 39.400 39.400 38.547 0.853 RESID 229 (I): H 7.190 7.190 7.591 -0.401 RESID 230 (S): N 115.290 115.290 117.432 -2.142 RESID 230 (S): HA 4.760 4.760 3.815 0.945 RESID 230 (S): C 176.060 176.060 174.199 1.861 RESID 230 (S): CA 57.920 57.920 57.769 0.151 RESID 230 (S): CB 66.120 66.120 62.107 4.013 RESID 230 (S): H 7.460 7.460 8.196 -0.736 RESID 231 (G): C 173.260 173.260 173.089 0.171 RESID 231 (G): CA 45.550 45.550 44.902 0.648 RESID 232 (Y): N 115.290 115.290 118.403 -3.113 RESID 232 (Y): HA 4.700 4.700 4.734 -0.035 RESID 232 (Y): C 172.820 172.820 173.893 -1.073 RESID 232 (Y): CA 55.100 55.100 54.427 0.673 RESID 232 (Y): CB 39.800 39.800 40.079 -0.279 RESID 232 (Y): H 7.370 7.370 7.234 0.136 RESID 233 (L): N 120.980 120.980 123.101 -2.121 RESID 233 (L): HA 4.430 4.430 4.443 -0.013 RESID 233 (L): C 176.360 176.360 177.401 -1.041 RESID 233 (L): CA 55.660 55.660 54.562 1.098 RESID 233 (L): CB 40.430 40.430 41.256 -0.826 RESID 233 (L): H 8.830 8.830 8.811 0.019 RESID 234 (T): N 116.170 116.170 113.400 2.770 RESID 234 (T): HA 4.010 4.010 3.576 0.434 RESID 234 (T): C 173.070 173.070 173.873 -0.803 RESID 234 (T): CA 62.910 62.910 63.717 -0.807 RESID 234 (T): CB 70.170 70.170 69.541 0.629 RESID 234 (T): H 8.050 8.050 8.183 -0.133 RESID 235 (V): N 117.640 117.640 114.604 3.036 RESID 235 (V): HA 4.210 4.210 4.291 -0.081 RESID 235 (V): C 172.330 172.330 173.733 -1.403 RESID 235 (V): CA 58.750 58.750 57.648 1.102 RESID 235 (V): CB 35.880 35.880 31.130 4.750 RESID 235 (V): H 7.160 7.160 7.428 -0.268 RESID 236 (P): HA 4.190 4.190 4.520 -0.330 RESID 236 (P): C 173.710 173.710 175.687 -1.977 RESID 236 (P): CA 62.830 62.830 61.379 1.451 RESID 236 (P): CB 32.270 32.270 33.255 -0.986 RESID 237 (E): N 113.540 113.540 117.954 -4.414 RESID 237 (E): HA 4.380 4.380 4.041 0.339 RESID 237 (E): C 176.690 176.690 178.015 -1.325 RESID 237 (E): CA 53.750 53.750 54.327 -0.577 RESID 237 (E): CB 33.220 33.220 30.964 2.256 RESID 237 (E): H 7.930 7.930 8.230 -0.300 RESID 238 (Y): N 119.400 119.400 118.949 0.451 RESID 238 (Y): HA 4.000 4.000 4.396 -0.396 RESID 238 (Y): C 177.610 177.610 176.462 1.148 RESID 238 (Y): CA 62.630 62.630 59.959 2.671 RESID 238 (Y): CB 37.740 37.740 38.416 -0.676 RESID 238 (Y): H 8.490 8.490 8.239 0.251 RESID 239 (G): N 104.160 104.160 103.824 0.336 RESID 239 (G): C 173.350 173.350 173.156 0.194 RESID 239 (G): CA 45.270 45.270 44.795 0.475 RESID 239 (G): H 7.960 7.960 7.898 0.062 RESID 240 (A): N 121.860 121.860 123.265 -1.405 RESID 240 (A): HA 4.170 4.170 4.711 -0.541 RESID 240 (A): C 172.160 172.160 174.179 -2.019 RESID 240 (A): CA 50.110 50.110 48.925 1.185 RESID 240 (A): CB 20.930 20.930 20.130 0.800 RESID 240 (A): H 6.910 6.910 7.714 -0.804 RESID 241 (P): HA 4.550 4.550 2.907 1.643 RESID 241 (P): C 176.610 176.610 174.584 2.026 RESID 241 (P): CA 61.520 61.520 61.624 -0.104 RESID 241 (P): CB 33.300 33.300 32.411 0.889 RESID 242 (M): N 114.000 114.000 117.732 -3.732 RESID 242 (M): HA 4.390 4.390 4.471 -0.081 RESID 242 (M): C 173.960 173.960 174.104 -0.144 RESID 242 (M): CA 54.660 54.660 54.121 0.539 RESID 242 (M): CB 34.170 34.170 36.028 -1.858 RESID 242 (M): H 8.040 8.040 7.359 0.681 RESID 243 (N): N 119.570 119.570 123.659 -4.089 RESID 243 (N): HA 4.940 4.940 4.911 0.029 RESID 243 (N): C 174.320 174.320 175.678 -1.358 RESID 243 (N): CA 53.080 53.080 51.932 1.148 RESID 243 (N): CB 38.850 38.850 37.883 0.967 RESID 243 (N): H 7.960 7.960 8.314 -0.354 RESID 244 (A): N 132.250 132.250 130.092 2.158 RESID 244 (A): C 181.580 181.580 178.677 2.903 RESID 244 (A): CA 55.770 55.770 55.610 0.160 RESID 244 (A): CB 19.030 19.030 18.803 0.227 RESID 244 (A): H 12.110 12.110 8.515 3.595 RESID 245 (A): N 125.780 125.780 121.080 4.700 RESID 245 (A): HA 3.870 3.870 3.943 -0.073 RESID 245 (A): C 180.640 180.640 179.622 1.018 RESID 245 (A): CA 55.660 55.660 55.409 0.251 RESID 245 (A): CB 17.840 17.840 17.980 -0.140 RESID 245 (A): H 10.240 10.240 8.800 1.440 RESID 246 (K): N 119.810 119.810 119.084 0.726 RESID 246 (K): HA 3.830 3.830 4.061 -0.231 RESID 246 (K): C 180.500 180.500 178.410 2.090 RESID 246 (K): CA 59.900 59.900 59.328 0.572 RESID 246 (K): CB 31.320 31.320 32.355 -1.035 RESID 246 (K): H 8.470 8.470 7.965 0.505 RESID 247 (W): N 121.170 121.170 121.576 -0.406 RESID 247 (W): HA 4.620 4.620 4.373 0.247 RESID 247 (W): C 176.510 176.510 178.010 -1.500 RESID 247 (W): CA 59.820 59.820 59.686 0.134 RESID 247 (W): CB 29.570 29.570 29.676 -0.106 RESID 247 (W): H 8.330 8.330 8.240 0.090 RESID 248 (A): N 119.130 119.130 121.016 -1.886 RESID 248 (A): HA 4.540 4.540 3.842 0.698 RESID 248 (A): C 182.110 182.110 179.779 2.331 RESID 248 (A): CA 54.190 54.190 54.928 -0.738 RESID 248 (A): CB 18.710 18.710 18.351 0.359 RESID 248 (A): H 7.990 7.990 8.685 -0.695 RESID 249 (K): N 116.000 116.000 119.289 -3.289 RESID 249 (K): HA 3.970 3.970 4.005 -0.035 RESID 249 (K): C 179.380 179.380 178.946 0.434 RESID 249 (K): CA 58.710 58.710 59.624 -0.914 RESID 249 (K): CB 32.510 32.510 32.562 -0.052 RESID 249 (K): H 6.900 6.900 7.884 -0.984 RESID 250 (V): N 122.270 122.270 116.047 6.223 RESID 250 (V): HA 3.340 3.340 3.784 -0.444 RESID 250 (V): C 178.160 178.160 177.914 0.246 RESID 250 (V): CA 66.760 66.760 65.516 1.244 RESID 250 (V): CB 30.840 30.840 31.458 -0.618 RESID 250 (V): H 7.050 7.050 8.031 -0.981 RESID 251 (E): N 120.520 120.520 120.757 -0.237 RESID 251 (E): HA 3.180 3.180 3.833 -0.653 RESID 251 (E): C 179.480 179.480 179.350 0.130 RESID 251 (E): CA 60.690 60.690 59.362 1.327 RESID 251 (E): CB 28.070 28.070 28.800 -0.730 RESID 251 (E): H 8.020 8.020 8.704 -0.684 RESID 252 (G): N 102.930 102.930 107.969 -5.039 RESID 252 (G): C 176.920 176.920 176.228 0.692 RESID 252 (G): CA 47.410 47.410 47.181 0.230 RESID 252 (G): H 7.830 7.830 8.274 -0.444 RESID 253 (M): N 123.200 123.200 121.913 1.287 RESID 253 (M): HA 4.250 4.250 4.086 0.164 RESID 253 (M): C 179.370 179.370 178.566 0.804 RESID 253 (M): CA 59.300 59.300 59.533 -0.233 RESID 253 (M): CB 33.930 33.930 32.589 1.341 RESID 253 (M): H 7.890 7.890 7.996 -0.106 RESID 254 (I): N 120.150 120.150 120.021 0.129 RESID 254 (I): HA 3.560 3.560 3.713 -0.153 RESID 254 (I): C 177.250 177.250 177.983 -0.733 RESID 254 (I): CA 66.520 66.520 65.491 1.029 RESID 254 (I): CB 38.290 38.290 37.609 0.681 RESID 254 (I): H 8.260 8.260 8.328 -0.068 RESID 255 (H): N 119.810 119.810 119.741 0.069 RESID 255 (H): HA 4.000 4.000 4.194 -0.194 RESID 255 (H): C 176.460 176.460 177.462 -1.002 RESID 255 (H): CA 60.330 60.330 59.726 0.604 RESID 255 (H): CB 31.630 31.630 29.419 2.211 RESID 255 (H): H 8.900 8.900 8.774 0.126 RESID 256 (G): N 103.160 103.160 107.189 -4.029 RESID 256 (G): C 176.320 176.320 176.038 0.282 RESID 256 (G): CA 46.890 46.890 46.952 -0.062 RESID 256 (G): H 8.030 8.030 8.431 -0.401 RESID 257 (K): N 119.510 119.510 122.291 -2.781 RESID 257 (K): HA 4.000 4.000 3.936 0.064 RESID 257 (K): C 178.660 178.660 179.587 -0.927 RESID 257 (K): CA 56.490 56.490 57.825 -1.335 RESID 257 (K): CB 31.550 31.550 31.556 -0.006 RESID 257 (K): H 7.120 7.120 7.725 -0.605 RESID 258 (L): N 120.570 120.570 122.000 -1.430 RESID 258 (L): HA 3.930 3.930 3.985 -0.055 RESID 258 (L): C 177.230 177.230 176.792 0.438 RESID 258 (L): CA 57.520 57.520 58.017 -0.497 RESID 258 (L): CB 42.970 42.970 42.202 0.768 RESID 258 (L): H 8.060 8.060 8.496 -0.436 RESID 259 (E): N 114.590 114.590 113.161 1.429 RESID 259 (E): HA 4.280 4.280 4.336 -0.056 RESID 259 (E): C 176.230 176.230 175.944 0.286 RESID 259 (E): CA 55.340 55.340 55.878 -0.538 RESID 259 (E): CB 29.330 29.330 29.794 -0.465 RESID 259 (E): H 7.330 7.330 7.804 -0.474 RESID 260 (S): N 115.240 115.240 116.645 -1.405 RESID 260 (S): HA 4.490 4.490 4.686 -0.196 RESID 260 (S): C 173.770 173.770 173.982 -0.212 RESID 260 (S): CA 58.350 58.350 57.846 0.504 RESID 260 (S): CB 65.090 65.090 64.013 1.077 RESID 260 (S): H 7.130 7.130 7.683 -0.553 RESID 261 (S): C 174.600 174.600 175.028 -0.428 RESID 261 (S): CA 59.980 59.980 58.336 1.644 RESID 261 (S): CB 63.750 63.750 64.180 -0.430 RESID 262 (E): N 121.800 121.800 120.050 1.750 RESID 262 (E): HA 4.470 4.470 3.914 0.556 RESID 262 (E): C 174.650 174.650 175.272 -0.622 RESID 262 (E): CA 55.620 55.620 58.745 -3.125 RESID 262 (E): CB 30.210 30.210 28.216 1.994 RESID 262 (E): H 7.840 7.840 8.521 -0.681 RESID 263 (V): N 124.080 124.080 121.190 2.890 RESID 263 (V): HA 4.250 4.250 4.525 -0.275 RESID 263 (V): C 174.460 174.460 173.836 0.624 RESID 263 (V): CA 59.820 59.820 58.548 1.272 RESID 263 (V): CB 33.620 33.620 34.145 -0.526 RESID 263 (V): H 8.020 8.020 7.850 0.170 RESID 264 (P): HA 4.520 4.520 4.438 0.082 RESID 266 (N): C 176.490 176.490 177.144 -0.654 RESID 266 (N): CA 54.780 54.780 56.462 -1.682 RESID 266 (N): CB 38.060 38.060 37.382 0.678 RESID 267 (L): N 120.680 120.680 116.904 3.776 RESID 267 (L): HA 4.010 4.010 3.963 0.047 RESID 267 (L): C 178.050 178.050 178.569 -0.519 RESID 267 (L): CA 58.830 58.830 58.172 0.658 RESID 267 (L): CB 42.340 42.340 41.012 1.328 RESID 267 (L): H 7.660 7.660 8.032 -0.372 RESID 268 (K): N 116.740 116.740 120.130 -3.390 RESID 268 (K): HA 3.730 3.730 3.958 -0.228 RESID 268 (K): C 178.520 178.520 178.385 0.135 RESID 268 (K): CA 61.800 61.800 58.425 3.375 RESID 268 (K): CB 32.110 32.110 31.539 0.571 RESID 268 (K): H 8.280 8.280 7.414 0.866 RESID 269 (A): N 121.270 121.270 122.512 -1.242 RESID 269 (A): HA 4.240 4.240 4.016 0.224 RESID 269 (A): C 180.890 180.890 179.325 1.565 RESID 269 (A): CA 55.180 55.180 55.305 -0.125 RESID 269 (A): CB 18.470 18.470 18.510 -0.040 RESID 269 (A): H 7.710 7.710 8.011 -0.301 RESID 270 (L): N 119.980 119.980 119.338 0.642 RESID 270 (L): HA 4.090 4.090 4.009 0.081 RESID 270 (L): C 179.330 179.330 179.665 -0.335 RESID 270 (L): CA 58.070 58.070 57.734 0.336 RESID 270 (L): CB 42.420 42.420 41.472 0.948 RESID 270 (L): H 7.750 7.750 8.198 -0.448 RESID 271 (V): N 118.450 118.450 119.808 -1.358 RESID 271 (V): HA 3.830 3.830 3.852 -0.022 RESID 271 (V): C 177.110 177.110 177.832 -0.722 RESID 271 (V): CA 67.710 67.710 67.139 0.571 RESID 271 (V): CB 31.710 31.710 31.540 0.171 RESID 271 (V): H 8.560 8.560 8.370 0.190 RESID 272 (A): N 122.560 122.560 122.290 0.270 RESID 272 (A): HA 3.880 3.880 3.953 -0.073 RESID 272 (A): C 178.700 178.700 179.309 -0.609 RESID 272 (A): CA 56.130 56.130 55.655 0.475 RESID 272 (A): CB 18.390 18.390 18.084 0.305 RESID 272 (A): H 8.120 8.120 8.518 -0.398 RESID 273 (E): N 117.290 117.290 118.584 -1.294 RESID 273 (E): HA 3.990 3.990 4.095 -0.105 RESID 273 (E): C 178.630 178.630 179.358 -0.728 RESID 273 (E): CA 60.140 60.140 59.132 1.008 RESID 273 (E): CB 29.970 29.970 29.647 0.323 RESID 273 (E): H 7.670 7.670 8.171 -0.501 RESID 274 (L): N 120.450 120.450 122.182 -1.732 RESID 274 (L): HA 4.000 4.000 4.161 -0.161 RESID 274 (L): C 178.400 178.400 178.240 0.160 RESID 274 (L): CA 58.910 58.910 57.978 0.932 RESID 274 (L): CB 43.530 43.530 41.881 1.649 RESID 274 (L): H 8.420 8.420 8.314 0.106 RESID 275 (I): N 117.580 117.580 121.359 -3.779 RESID 275 (I): HA 3.530 3.530 3.525 0.005 RESID 275 (I): C 178.850 178.850 178.218 0.632 RESID 275 (I): CA 66.080 66.080 66.363 -0.283 RESID 275 (I): CB 38.770 38.770 37.674 1.096 RESID 275 (I): H 8.700 8.700 8.609 0.091 RESID 276 (E): N 119.100 119.100 118.343 0.757 RESID 276 (E): HA 4.000 4.000 3.992 0.008 RESID 276 (E): C 178.540 178.540 179.116 -0.576 RESID 276 (E): CA 60.450 60.450 59.688 0.762 RESID 276 (E): CB 30.520 30.520 29.170 1.350 RESID 276 (E): H 7.950 7.950 8.283 -0.333 RESID 277 (L): N 120.590 120.590 121.516 -0.926 RESID 277 (L): HA 4.220 4.220 4.078 0.142 RESID 277 (L): C 179.520 179.520 178.665 0.855 RESID 277 (L): CA 58.350 58.350 58.298 0.052 RESID 277 (L): CB 43.290 43.290 41.546 1.744 RESID 277 (L): H 8.550 8.550 8.242 0.308 RESID 278 (R): N 116.470 116.470 119.183 -2.713 RESID 278 (R): HA 3.740 3.740 3.989 -0.249 RESID 278 (R): C 179.190 179.190 178.862 0.328 RESID 278 (R): CA 61.680 61.680 59.469 2.211 RESID 278 (R): CB 31.400 31.400 30.379 1.021 RESID 278 (R): H 8.590 8.590 8.685 -0.095 RESID 279 (A): N 120.470 120.470 122.252 -1.782 RESID 279 (A): HA 3.910 3.910 4.097 -0.187 RESID 279 (A): C 181.350 181.350 179.598 1.752 RESID 279 (A): CA 55.700 55.700 55.109 0.591 RESID 279 (A): CB 17.280 17.280 18.525 -1.245 RESID 279 (A): H 8.050 8.050 8.619 -0.569 RESID 280 (Q): N 120.070 120.070 118.032 2.038 RESID 280 (Q): HA 4.020 4.020 3.937 0.083 RESID 280 (Q): C 179.490 179.490 178.652 0.838 RESID 280 (Q): CA 59.300 59.300 59.051 0.249 RESID 280 (Q): CB 29.180 29.180 28.730 0.450 RESID 280 (Q): H 8.300 8.300 8.245 0.055 RESID 281 (M): N 119.810 119.810 118.561 1.249 RESID 281 (M): HA 3.730 3.730 4.256 -0.526 RESID 281 (M): C 177.490 177.490 178.682 -1.192 RESID 281 (M): CA 60.690 60.690 57.086 3.604 RESID 281 (M): CB 33.930 33.930 31.905 2.025 RESID 281 (M): H 8.420 8.420 8.444 -0.024 RESID 282 (M): N 114.000 114.000 118.712 -4.712 RESID 282 (M): HA 3.880 3.880 4.166 -0.286 RESID 282 (M): C 177.650 177.650 178.434 -0.784 RESID 282 (M): CA 58.670 58.670 57.496 1.174 RESID 282 (M): CB 33.300 33.300 31.500 1.800 RESID 282 (M): H 7.890 7.890 8.281 -0.391 RESID 283 (A): N 119.970 119.970 122.773 -2.803 RESID 283 (A): HA 4.140 4.140 4.078 0.062 RESID 283 (A): C 180.580 180.580 179.092 1.488 RESID 283 (A): CA 54.110 54.110 55.033 -0.923 RESID 283 (A): CB 17.680 17.680 18.163 -0.483 RESID 283 (A): H 7.580 7.580 8.269 -0.689 RESID 284 (L): N 120.920 120.920 118.519 2.401 RESID 284 (L): HA 3.960 3.960 4.102 -0.142 RESID 284 (L): C 177.910 177.910 179.505 -1.595 RESID 284 (L): CA 57.920 57.920 56.970 0.950 RESID 284 (L): CB 42.500 42.500 42.106 0.394 RESID 284 (L): H 7.460 7.460 8.119 -0.659 RESID 285 (L): N 116.470 116.470 119.793 -3.323 RESID 285 (L): HA 3.680 3.680 4.171 -0.491 RESID 285 (L): C 178.310 178.310 176.866 1.444 RESID 285 (L): CA 57.440 57.440 57.318 0.122 RESID 285 (L): CB 43.050 43.050 41.610 1.440 RESID 285 (L): H 6.980 6.980 8.257 -1.277 RESID 286 (Y): N 111.080 111.080 114.066 -2.986 RESID 286 (Y): HA 4.900 4.900 4.728 0.172 RESID 286 (Y): C 176.090 176.090 175.513 0.577 RESID 286 (Y): CA 56.050 56.050 56.600 -0.550 RESID 286 (Y): CB 40.910 40.910 38.621 2.289 RESID 286 (Y): H 7.660 7.660 7.817 -0.157 RESID 287 (G): N 108.260 108.260 109.065 -0.805 RESID 287 (G): CA 44.320 44.320 43.393 0.927 RESID 287 (G): H 7.750 7.750 7.578 0.172 RESID 289 (I): HA 3.490 3.490 4.074 -0.584 RESID 289 (I): CA 63.580 63.580 61.514 2.066 RESID 289 (I): CB 38.280 38.280 37.828 0.452 RESID 290 (G): CA 45.740 45.740 45.628 0.112 N HA C CA CB H RESID 71 (T): -5.922 -0.155 0.759 0.611 1.474 -0.851 RESID 72 (L): -1.725 ----- 0.336 -0.524 0.074 0.420 RESID 73 (D): -1.641 -0.055 0.694 0.520 0.245 -0.433 RESID 74 (V): 2.213 0.057 1.139 0.646 0.044 -0.096 RESID 75 (L): 0.360 0.010 -0.135 0.114 1.560 -0.262 RESID 76 (R): -2.303 -0.122 -0.442 1.211 0.155 0.020 RESID 77 (G): -3.014 ----- -0.004 0.163 ----- -0.628 RESID 78 (E): -2.568 0.197 -0.053 -0.222 1.861 -0.076 RESID 79 (L): -4.554 0.607 0.505 -1.636 3.321 -0.133 RESID 80 (R): 1.399 -0.200 -0.608 2.190 1.301 -0.401 RESID 81 (G): 0.212 ----- -2.482 1.044 ----- 0.469 RESID 82 (Q): ----- ----- 1.366 -0.244 0.761 ----- RESID 83 (R): -1.324 -0.065 -0.886 0.228 -0.140 -1.022 RESID 84 (E): -1.366 -0.205 -0.123 1.554 0.211 -0.029 RESID 85 (A): 0.631 0.066 0.547 0.347 -0.126 0.158 RESID 86 (F): -1.201 0.020 -0.105 0.416 0.211 -1.156 RESID 87 (L): -2.571 0.012 0.484 -0.256 0.583 -0.937 RESID 88 (S): -1.646 -0.053 -1.036 0.241 ----- -0.189 RESID 89 (E): -1.539 -0.070 -0.154 0.039 -0.112 -0.439 RESID 90 (I): -1.019 -0.264 -1.281 0.679 -0.427 -0.829 RESID 91 (I): -3.401 -0.427 -1.043 2.240 1.367 -0.322 RESID 92 (K): -1.424 -0.026 -0.511 0.055 0.285 -0.862 RESID 93 (S): -0.206 0.070 0.022 -0.389 0.711 -0.084 RESID 94 (D): 0.329 0.198 1.143 0.673 1.287 -0.026 RESID 95 (G): 0.768 ----- -0.920 -0.386 ----- 0.509 RESID 97 (F): ----- 0.438 -1.475 -0.344 1.046 ----- RESID 98 (T): -1.311 0.379 2.005 0.792 0.445 0.021 RESID 99 (I): -2.492 0.147 -0.814 -3.278 -0.942 1.073 RESID 100 (L): 1.730 0.010 1.885 0.040 -1.206 -0.893 RESID 101 (Q): 1.780 -0.130 ----- 0.517 2.862 0.023 RESID 102 (L): ----- ----- -0.533 0.433 -0.396 ----- RESID 103 (V): 3.475 -0.333 0.016 0.652 1.581 0.383 RESID 104 (G): 0.252 ----- -0.679 0.978 ----- -0.063 RESID 105 (Y): -1.791 -0.556 -0.718 3.776 -0.316 -0.061 RESID 106 (L): -0.782 0.045 -0.003 0.339 1.000 -0.737 RESID 107 (R): -2.300 -0.616 0.961 0.511 1.256 0.325 RESID 108 (V): 2.579 -0.275 0.083 1.493 -0.873 0.249 RESID 109 (V): -6.910 0.718 -2.386 -3.083 -0.872 -0.288 RESID 110 (D): 2.269 0.347 -1.020 1.837 4.355 -0.959 RESID 111 (T): -11.164 1.100 -1.603 -5.349 1.146 -1.576 RESID 112 (D): -3.460 -0.566 0.422 -0.091 -1.175 0.550 RESID 113 (L): 2.341 -0.098 3.837 -0.438 -1.178 2.065 RESID 114 (L): -3.074 0.178 0.778 -0.317 -0.128 0.047 RESID 115 (L): 1.995 -0.296 -2.437 1.692 3.360 -0.113 RESID 116 (K): -2.947 -0.254 0.833 0.349 -0.469 -0.250 RESID 117 (V): 0.445 -0.567 -0.299 3.260 -0.722 0.062 RESID 118 (D): 3.333 -0.090 0.150 0.697 2.017 0.137 RESID 119 (S): 6.903 -0.032 0.706 -0.795 0.151 -0.216 RESID 120 (T): 3.118 -0.092 0.624 0.842 -0.450 0.184 RESID 121 (K): -0.390 -0.033 0.352 0.105 1.938 -0.299 RESID 122 (V): 0.658 -0.500 2.247 3.048 0.805 -0.316 RESID 123 (D): 1.578 0.109 0.347 -0.155 1.061 0.195 RESID 124 (E): 0.219 -0.065 0.872 0.750 0.297 0.194 RESID 125 (A): -1.031 -0.290 -0.554 0.583 1.706 0.133 RESID 126 (G): -0.361 ----- -0.207 0.382 ----- -0.047 RESID 127 (K): -1.055 -0.118 1.392 0.699 0.536 -0.361 RESID 128 (K): -0.901 0.031 1.001 -0.164 0.228 -0.661 RESID 129 (V): 0.688 -0.066 -0.585 0.215 0.341 -0.082 RESID 130 (K): -0.117 -0.223 -0.140 0.373 1.471 0.305 RESID 131 (A): -2.830 0.178 1.174 0.058 0.316 -0.060 RESID 132 (Y): 0.058 0.275 -1.379 -0.205 -0.096 -0.209 RESID 133 (L): -2.473 0.123 -0.124 -0.409 -1.479 -0.598 RESID 134 (E): 1.012 -0.390 1.415 1.508 0.329 -0.242 RESID 135 (K): 0.680 -0.085 0.695 0.600 -0.234 0.143 RESID 136 (I): -1.605 -0.080 -0.712 0.529 -0.882 -0.139 RESID 137 (G): -1.031 ----- 0.365 0.991 ----- -0.271 RESID 138 (I): 3.014 -0.187 -0.227 -0.266 -1.258 0.394 RESID 139 (R): -0.194 -0.178 1.978 0.835 0.024 0.313 RESID 140 (G): -1.062 ----- 0.680 0.369 ----- -0.537 RESID 141 (D): ----- -0.187 -0.516 0.831 -0.188 ----- RESID 142 (S): -0.122 0.094 0.819 -1.629 1.791 0.192 RESID 143 (V): 3.933 -0.077 -0.839 1.364 -0.041 0.703 RESID 144 (E): 0.613 -0.459 -1.591 4.022 -0.451 0.898 RESID 145 (A): -3.262 0.096 0.748 0.138 1.104 0.093 RESID 146 (A): -0.759 0.075 -0.317 0.564 0.369 0.228 RESID 147 (L): -0.345 -0.011 0.362 0.490 0.762 0.164 RESID 148 (D): 2.788 0.281 0.725 0.533 -0.141 0.384 RESID 149 (N): -0.102 0.097 0.257 -0.129 0.128 -0.047 RESID 150 (L): 2.267 -0.155 -1.217 1.197 0.545 0.205 RESID 151 (M): -4.546 0.536 1.688 -1.412 -1.460 0.632 RESID 152 (I): 0.778 0.005 0.380 1.567 2.017 0.165 RESID 153 (K): -0.590 0.099 0.101 1.448 1.560 -0.525 RESID 154 (V): -0.542 -0.073 0.450 0.867 1.329 0.740 RESID 155 (Y): -0.214 0.106 0.434 3.259 1.041 0.475 RESID 156 (E): -0.838 -0.064 0.344 -0.224 0.645 -0.240 RESID 157 (I): 1.478 0.149 -0.409 -0.573 1.042 -0.259 RESID 158 (T): -1.841 -0.043 -0.006 -1.293 0.360 -0.208 RESID 159 (K): 1.184 -0.272 1.007 2.616 -0.718 -0.511 RESID 160 (G): -1.289 ----- -0.031 0.744 ----- 0.157 RESID 161 (T): -4.319 0.134 -0.238 -1.535 0.428 0.408 RESID 162 (V): -0.093 -0.133 0.775 1.278 0.047 -0.022 RESID 163 (E): 0.184 -0.002 1.004 0.520 0.942 -0.006 RESID 164 (S): -2.750 -0.336 1.217 0.364 0.520 -0.492 RESID 165 (S): ----- ----- 1.576 1.644 -1.016 ----- RESID 166 (A): 3.304 0.112 2.042 0.279 1.296 -0.354 RESID 167 (Q): -6.687 0.068 1.364 0.868 0.199 -0.348 RESID 168 (G): -3.801 ----- 0.971 1.534 ----- 0.433 RESID 169 (T): -3.793 0.106 0.471 0.575 1.764 -0.285 RESID 170 (D): 0.934 0.426 1.408 -0.841 1.538 0.096 RESID 171 (S): 4.074 -0.149 0.766 0.153 -0.054 0.329 RESID 172 (E): -0.586 0.075 1.229 -0.197 -0.173 -0.021 RESID 173 (E): 0.256 -0.057 0.662 0.770 0.745 0.017 RESID 174 (L): 1.515 0.163 -0.332 0.025 0.046 0.097 RESID 175 (K): -0.577 -0.175 -0.714 1.540 0.596 0.034 RESID 176 (T): -2.386 -0.229 -0.016 0.809 1.040 -0.095 RESID 177 (L): 0.456 -0.163 -0.093 0.018 1.545 -0.678 RESID 178 (L): -0.934 -0.062 -0.127 0.883 1.029 0.350 RESID 179 (L): -3.515 -0.131 -0.080 0.443 1.233 -0.452 RESID 180 (K): 2.034 -0.205 -0.771 0.945 0.010 -0.703 RESID 181 (F): -1.681 0.465 0.814 -3.529 -0.466 0.343 RESID 182 (S): -2.057 -0.207 0.160 -0.406 0.822 -0.276 RESID 183 (E): -1.532 0.053 1.075 0.295 0.431 -0.319 RESID 184 (D): 1.103 0.099 1.236 0.202 -0.019 0.567 RESID 185 (L): -0.330 0.089 0.215 -0.320 1.026 -0.159 RESID 186 (K): 0.999 0.059 -0.246 0.774 0.329 -0.093 RESID 187 (A): -2.497 0.099 0.716 -0.170 0.062 -0.067 RESID 188 (E): -0.167 0.139 -0.704 -0.467 0.771 -0.789 RESID 189 (Q): -1.294 0.298 0.623 1.246 0.609 0.075 RESID 190 (E): -1.991 0.324 -0.518 0.105 0.945 0.170 RESID 191 (L): -1.800 0.216 -0.754 -1.020 0.730 -0.543 RESID 192 (H): 0.855 0.210 -1.379 -0.948 1.655 -0.798 RESID 193 (S): -2.601 0.372 ----- -1.752 1.883 -0.077 RESID 194 (E): ----- ----- -1.884 -1.174 0.696 ----- RESID 195 (A): -0.004 0.108 -0.839 -1.196 0.575 0.429 RESID 196 (K): 2.302 -0.209 1.039 2.194 -0.031 -0.165 RESID 197 (G): -0.081 ----- 0.119 1.103 ----- 0.513 RESID 198 (G): -0.561 ----- -0.732 -0.062 ----- -0.586 RESID 199 (E): 0.005 -0.014 0.202 0.572 0.554 -0.080 RESID 200 (A): -0.721 0.006 0.345 0.072 0.245 0.123 RESID 201 (L): 0.469 0.064 -0.205 0.137 0.454 -0.881 RESID 202 (L): 0.092 0.107 0.547 0.042 0.214 -0.095 RESID 203 (S): -1.393 0.078 0.401 -0.659 0.096 -0.194 RESID 204 (S): -0.795 -0.155 1.189 0.222 0.727 -0.610 RESID 205 (M): -0.448 0.052 -0.240 0.737 0.804 -0.500 RESID 206 (K): 3.018 -0.261 -0.549 0.471 -0.114 0.397 RESID 207 (T): -0.881 0.098 -0.296 0.345 0.496 -0.290 RESID 208 (Q): 0.887 -0.010 0.489 0.045 0.607 -0.697 RESID 209 (H): 3.220 -0.355 -0.663 1.493 -1.050 0.511 RESID 210 (D): 0.604 -0.024 1.281 0.208 -0.272 0.389 RESID 211 (E): -1.881 -0.038 0.091 -0.195 -0.321 -0.188 RESID 212 (L): 2.470 -0.007 0.084 0.127 0.901 -0.341 RESID 213 (L): -0.095 0.535 0.507 0.776 0.083 0.286 RESID 214 (K): -2.946 -0.105 0.927 0.547 0.073 -0.681 RESID 215 (K): 0.884 -0.013 1.175 0.999 0.827 -0.274 RESID 216 (F): 0.051 -0.119 0.856 0.953 1.234 -0.341 RESID 217 (A): -1.502 -0.127 -0.957 0.386 -0.920 -0.117 RESID 218 (A): -1.853 0.014 0.237 -1.050 0.196 -0.427 RESID 219 (L): -1.244 -0.257 0.928 1.385 -0.850 -0.589 RESID 220 (T): -5.786 -0.194 0.308 -0.037 1.720 -0.236 RESID 221 (P): ----- -0.008 0.559 0.716 0.714 ----- RESID 222 (T): 1.746 -0.070 0.060 1.886 2.222 0.121 RESID 223 (F): -0.427 0.388 -2.396 -1.272 1.534 1.284 RESID 224 (L): 2.995 0.317 -2.205 -0.383 3.509 -0.021 RESID 225 (T): 0.589 0.224 1.078 -1.179 3.230 0.961 RESID 226 (S): -2.354 ----- 1.416 -0.978 2.218 0.330 RESID 227 (E): -1.037 0.148 0.295 0.530 0.085 -0.701 RESID 228 (D): -2.597 0.174 -0.810 0.411 2.568 -0.721 RESID 229 (I): -7.806 0.278 -4.643 -1.500 0.853 -0.401 RESID 230 (S): -2.142 0.945 1.861 0.151 4.013 -0.736 RESID 231 (G): ----- ----- 0.171 0.648 ----- ----- RESID 232 (Y): -3.113 -0.035 -1.073 0.673 -0.279 0.136 RESID 233 (L): -2.121 -0.013 -1.041 1.098 -0.826 0.019 RESID 234 (T): 2.770 0.434 -0.803 -0.807 0.629 -0.133 RESID 235 (V): 3.036 -0.081 -1.403 1.102 4.750 -0.268 RESID 236 (P): ----- -0.330 -1.977 1.451 -0.986 ----- RESID 237 (E): -4.414 0.339 -1.325 -0.577 2.256 -0.300 RESID 238 (Y): 0.451 -0.396 1.148 2.671 -0.676 0.251 RESID 239 (G): 0.336 ----- 0.194 0.475 ----- 0.062 RESID 240 (A): -1.405 -0.541 -2.019 1.185 0.800 -0.804 RESID 241 (P): ----- 1.643 2.026 -0.104 0.889 ----- RESID 242 (M): -3.732 -0.081 -0.144 0.539 -1.858 0.681 RESID 243 (N): -4.089 0.029 -1.358 1.148 0.967 -0.354 RESID 244 (A): 2.158 ----- 2.903 0.160 0.227 3.595 RESID 245 (A): 4.700 -0.073 1.018 0.251 -0.140 1.440 RESID 246 (K): 0.726 -0.231 2.090 0.572 -1.035 0.505 RESID 247 (W): -0.406 0.247 -1.500 0.134 -0.106 0.090 RESID 248 (A): -1.886 0.698 2.331 -0.738 0.359 -0.695 RESID 249 (K): -3.289 -0.035 0.434 -0.914 -0.052 -0.984 RESID 250 (V): 6.223 -0.444 0.246 1.244 -0.618 -0.981 RESID 251 (E): -0.237 -0.653 0.130 1.327 -0.730 -0.684 RESID 252 (G): -5.039 ----- 0.692 0.230 ----- -0.444 RESID 253 (M): 1.287 0.164 0.804 -0.233 1.341 -0.106 RESID 254 (I): 0.129 -0.153 -0.733 1.029 0.681 -0.068 RESID 255 (H): 0.069 -0.194 -1.002 0.604 2.211 0.126 RESID 256 (G): -4.029 ----- 0.282 -0.062 ----- -0.401 RESID 257 (K): -2.781 0.064 -0.927 -1.335 -0.006 -0.605 RESID 258 (L): -1.430 -0.055 0.438 -0.497 0.768 -0.436 RESID 259 (E): 1.429 -0.056 0.286 -0.538 -0.465 -0.474 RESID 260 (S): -1.405 -0.196 -0.212 0.504 1.077 -0.553 RESID 261 (S): ----- ----- -0.428 1.644 -0.430 ----- RESID 262 (E): 1.750 0.556 -0.622 -3.125 1.994 -0.681 RESID 263 (V): 2.890 -0.275 0.624 1.272 -0.526 0.170 RESID 264 (P): ----- 0.082 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.654 -1.682 0.678 ----- RESID 267 (L): 3.776 0.047 -0.519 0.658 1.328 -0.372 RESID 268 (K): -3.390 -0.228 0.135 3.375 0.571 0.866 RESID 269 (A): -1.242 0.224 1.565 -0.125 -0.040 -0.301 RESID 270 (L): 0.642 0.081 -0.335 0.336 0.948 -0.448 RESID 271 (V): -1.358 -0.022 -0.722 0.571 0.171 0.190 RESID 272 (A): 0.270 -0.073 -0.609 0.475 0.305 -0.398 RESID 273 (E): -1.294 -0.105 -0.728 1.008 0.323 -0.501 RESID 274 (L): -1.732 -0.161 0.160 0.932 1.649 0.106 RESID 275 (I): -3.779 0.005 0.632 -0.283 1.096 0.091 RESID 276 (E): 0.757 0.008 -0.576 0.762 1.350 -0.333 RESID 277 (L): -0.926 0.142 0.855 0.052 1.744 0.308 RESID 278 (R): -2.713 -0.249 0.328 2.211 1.021 -0.095 RESID 279 (A): -1.782 -0.187 1.752 0.591 -1.245 -0.569 RESID 280 (Q): 2.038 0.083 0.838 0.249 0.450 0.055 RESID 281 (M): 1.249 -0.526 -1.192 3.604 2.025 -0.024 RESID 282 (M): -4.712 -0.286 -0.784 1.174 1.800 -0.391 RESID 283 (A): -2.803 0.062 1.488 -0.923 -0.483 -0.689 RESID 284 (L): 2.401 -0.142 -1.595 0.950 0.394 -0.659 RESID 285 (L): -3.323 -0.491 1.444 0.122 1.440 -1.277 RESID 286 (Y): -2.986 0.172 0.577 -0.550 2.289 -0.157 RESID 287 (G): -0.805 ----- ----- 0.927 ----- 0.172 RESID 289 (I): ----- -0.584 ----- 2.066 0.452 ----- RESID 290 (G): ----- ----- ----- 0.112 ----- ----- DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 203 Average Difference: 0.610 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 222 Average Difference: 0.011 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 212 Average Difference: -0.109 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 217 Average Difference: -0.357 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 199 Average Difference: -0.585 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 203 Average Difference: 0.101 +/- 0.555 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 124.733 1.867 RESID 70 (K): HA 4.360 4.360 4.781 -0.421 RESID 70 (K): C 176.000 176.000 174.940 1.060 RESID 70 (K): CA 56.450 56.450 55.626 0.824 RESID 70 (K): CB 33.850 33.850 33.446 0.404 RESID 70 (K): H 8.530 8.530 8.296 0.234 RESID 71 (T): N 111.030 111.030 115.308 -4.278 RESID 71 (T): HA 4.400 4.400 4.397 0.003 RESID 71 (T): C 175.650 175.650 174.344 1.306 RESID 71 (T): CA 60.610 60.610 60.768 -0.158 RESID 71 (T): CB 71.520 71.520 70.066 1.454 RESID 71 (T): H 7.390 7.390 7.954 -0.564 RESID 72 (L): N 121.560 121.560 123.658 -2.098 RESID 72 (L): C 177.870 177.870 177.652 0.218 RESID 72 (L): CA 58.480 58.480 58.629 -0.149 RESID 72 (L): CB 42.180 42.180 41.938 0.242 RESID 72 (L): H 8.980 8.980 8.609 0.371 RESID 73 (D): N 115.530 115.530 117.140 -1.610 RESID 73 (D): HA 4.330 4.330 4.382 -0.052 RESID 73 (D): C 179.290 179.290 178.458 0.832 RESID 73 (D): CA 57.840 57.840 57.449 0.391 RESID 73 (D): CB 40.830 40.830 40.521 0.309 RESID 73 (D): H 8.270 8.270 8.698 -0.428 RESID 74 (V): N 122.330 122.330 119.986 2.344 RESID 74 (V): HA 3.740 3.740 3.747 -0.007 RESID 74 (V): C 178.970 178.970 178.191 0.779 RESID 74 (V): CA 66.360 66.360 65.654 0.706 RESID 74 (V): CB 31.950 31.950 31.375 0.575 RESID 74 (V): H 7.400 7.400 7.528 -0.128 RESID 75 (L): N 121.360 121.360 121.167 0.193 RESID 75 (L): HA 4.030 4.030 3.932 0.098 RESID 75 (L): C 179.240 179.240 179.477 -0.237 RESID 75 (L): CA 58.230 58.230 58.469 -0.239 RESID 75 (L): CB 42.890 42.890 41.127 1.763 RESID 75 (L): H 8.300 8.300 8.740 -0.440 RESID 76 (R): N 117.230 117.230 118.674 -1.444 RESID 76 (R): HA 3.920 3.920 4.048 -0.128 RESID 76 (R): C 178.290 178.290 179.147 -0.857 RESID 76 (R): CA 60.770 60.770 58.838 1.932 RESID 76 (R): CB 30.210 30.210 29.234 0.976 RESID 76 (R): H 8.520 8.520 8.616 -0.096 RESID 77 (G): N 104.570 104.570 108.035 -3.465 RESID 77 (G): C 176.180 176.180 176.224 -0.044 RESID 77 (G): CA 47.170 47.170 46.997 0.173 RESID 77 (G): H 7.620 7.620 8.580 -0.960 RESID 78 (E): N 120.270 120.270 122.964 -2.694 RESID 78 (E): HA 4.270 4.270 4.115 0.155 RESID 78 (E): C 179.030 179.030 179.115 -0.085 RESID 78 (E): CA 58.870 58.870 59.074 -0.204 RESID 78 (E): CB 31.400 31.400 29.591 1.809 RESID 78 (E): H 8.100 8.100 8.267 -0.167 RESID 79 (L): N 116.000 116.000 120.875 -4.875 RESID 79 (L): HA 4.510 4.510 3.919 0.591 RESID 79 (L): C 179.630 179.630 179.065 0.565 RESID 79 (L): CA 56.690 56.690 58.250 -1.560 RESID 79 (L): CB 44.800 44.800 41.390 3.410 RESID 79 (L): H 8.230 8.230 8.479 -0.249 RESID 80 (R): N 120.020 120.020 118.880 1.140 RESID 80 (R): HA 3.750 3.750 4.002 -0.252 RESID 80 (R): C 178.490 178.490 178.825 -0.335 RESID 80 (R): CA 62.000 62.000 59.095 2.905 RESID 80 (R): CB 31.240 31.240 29.289 1.951 RESID 80 (R): H 8.210 8.210 8.814 -0.604 RESID 81 (G): N 108.090 108.090 107.105 0.985 RESID 81 (G): C 173.540 173.540 176.753 -3.213 RESID 81 (G): CA 48.000 48.000 47.041 0.959 RESID 81 (G): H 8.890 8.890 8.488 0.402 RESID 82 (Q): C 179.540 179.540 178.918 0.622 RESID 82 (Q): CA 58.710 58.710 59.029 -0.319 RESID 82 (Q): CB 29.100 29.100 28.270 0.830 RESID 83 (R): N 118.220 118.220 118.095 0.125 RESID 83 (R): HA 3.950 3.950 4.051 -0.101 RESID 83 (R): C 177.710 177.710 178.881 -1.171 RESID 83 (R): CA 59.900 59.900 59.280 0.620 RESID 83 (R): CB 29.650 29.650 29.657 -0.007 RESID 83 (R): H 7.320 7.320 8.463 -1.143 RESID 84 (E): N 118.810 118.810 120.919 -2.109 RESID 84 (E): HA 3.850 3.850 4.074 -0.224 RESID 84 (E): C 178.750 178.750 178.831 -0.081 RESID 84 (E): CA 61.010 61.010 59.505 1.505 RESID 84 (E): CB 29.410 29.410 29.363 0.047 RESID 84 (E): H 8.450 8.450 8.646 -0.196 RESID 85 (A): N 122.790 122.790 122.632 0.158 RESID 85 (A): HA 4.190 4.190 4.208 -0.018 RESID 85 (A): C 180.360 180.360 179.731 0.629 RESID 85 (A): CA 55.460 55.460 54.803 0.656 RESID 85 (A): CB 18.080 18.080 18.465 -0.385 RESID 85 (A): H 8.420 8.420 8.093 0.327 RESID 86 (F): N 119.400 119.400 120.447 -1.047 RESID 86 (F): HA 4.290 4.290 4.479 -0.189 RESID 86 (F): C 177.560 177.560 177.859 -0.299 RESID 86 (F): CA 61.640 61.640 61.827 -0.187 RESID 86 (F): CB 39.640 39.640 39.435 0.205 RESID 86 (F): H 7.490 7.490 8.321 -0.831 RESID 87 (L): N 117.470 117.470 119.664 -2.194 RESID 87 (L): HA 4.070 4.070 3.962 0.108 RESID 87 (L): C 178.880 178.880 178.433 0.447 RESID 87 (L): CA 57.960 57.960 58.467 -0.507 RESID 87 (L): CB 42.100 42.100 41.894 0.206 RESID 87 (L): H 8.010 8.010 8.878 -0.868 RESID 88 (S): N 113.770 113.770 115.704 -1.934 RESID 88 (S): HA 4.070 4.070 4.050 0.020 RESID 88 (S): C 175.680 175.680 176.889 -1.209 RESID 88 (S): CA 63.070 63.070 62.611 0.459 RESID 88 (S): H 8.100 8.100 8.357 -0.257 RESID 89 (E): N 120.570 120.570 121.505 -0.935 RESID 89 (E): HA 3.970 3.970 4.004 -0.034 RESID 89 (E): C 178.940 178.940 179.014 -0.074 RESID 89 (E): CA 59.260 59.260 59.264 -0.004 RESID 89 (E): CB 29.330 29.330 29.447 -0.117 RESID 89 (E): H 7.400 7.400 7.805 -0.405 RESID 90 (I): N 119.350 119.350 119.324 0.026 RESID 90 (I): HA 3.690 3.690 3.921 -0.231 RESID 90 (I): C 177.230 177.230 178.454 -1.224 RESID 90 (I): CA 63.470 63.470 62.874 0.596 RESID 90 (I): CB 36.390 36.390 36.605 -0.215 RESID 90 (I): H 7.250 7.250 7.939 -0.689 RESID 91 (I): N 116.350 116.350 120.025 -3.675 RESID 91 (I): HA 3.400 3.400 3.877 -0.477 RESID 91 (I): C 176.690 176.690 176.865 -0.175 RESID 91 (I): CA 65.730 65.730 62.595 3.135 RESID 91 (I): CB 38.770 38.770 38.132 0.638 RESID 91 (I): H 7.860 7.860 8.588 -0.728 RESID 92 (K): N 116.000 116.000 120.132 -4.132 RESID 92 (K): HA 4.140 4.140 4.196 -0.056 RESID 92 (K): C 176.270 176.270 177.186 -0.916 RESID 92 (K): CA 57.480 57.480 58.663 -1.183 RESID 92 (K): CB 33.300 33.300 32.723 0.577 RESID 92 (K): H 7.170 7.170 7.984 -0.814 RESID 93 (S): N 114.650 114.650 114.512 0.138 RESID 93 (S): HA 4.550 4.550 4.532 0.018 RESID 93 (S): C 173.370 173.370 172.992 0.378 RESID 93 (S): CA 57.240 57.240 58.802 -1.562 RESID 93 (S): CB 65.650 65.650 64.691 0.959 RESID 93 (S): H 7.730 7.730 7.889 -0.159 RESID 94 (D): N 121.230 121.230 121.884 -0.654 RESID 94 (D): HA 4.930 4.930 4.760 0.170 RESID 94 (D): C 176.560 176.560 176.095 0.465 RESID 94 (D): CA 54.510 54.510 53.240 1.270 RESID 94 (D): CB 42.650 42.650 41.653 0.997 RESID 94 (D): H 8.280 8.280 8.496 -0.216 RESID 95 (G): N 109.310 109.310 108.706 0.604 RESID 95 (G): C 171.080 171.080 172.039 -0.959 RESID 95 (G): CA 42.770 42.770 43.508 -0.738 RESID 95 (G): H 8.160 8.160 7.678 0.482 RESID 97 (F): HA 5.140 5.140 4.428 0.712 RESID 97 (F): C 175.230 175.230 175.585 -0.355 RESID 97 (F): CA 56.490 56.490 56.721 -0.231 RESID 97 (F): CB 41.620 41.620 40.355 1.266 RESID 98 (T): N 112.600 112.600 113.425 -0.825 RESID 98 (T): HA 4.570 4.570 4.013 0.557 RESID 98 (T): C 176.690 176.690 174.769 1.921 RESID 98 (T): CA 60.290 60.290 59.711 0.579 RESID 98 (T): CB 71.600 71.600 70.654 0.946 RESID 98 (T): H 8.990 8.990 8.191 0.799 RESID 99 (I): N 119.240 119.240 121.680 -2.440 RESID 99 (I): HA 3.820 3.820 3.758 0.062 RESID 99 (I): C 176.090 176.090 176.937 -0.847 RESID 99 (I): CA 60.140 60.140 63.483 -3.343 RESID 99 (I): CB 36.950 36.950 37.991 -1.041 RESID 99 (I): H 9.230 9.230 8.164 1.066 RESID 100 (L): N 119.660 119.660 118.030 1.630 RESID 100 (L): HA 4.030 4.030 4.132 -0.102 RESID 100 (L): C 181.050 181.050 179.497 1.553 RESID 100 (L): CA 57.560 57.560 57.447 0.113 RESID 100 (L): CB 40.120 40.120 40.307 -0.187 RESID 100 (L): H 7.310 7.310 8.247 -0.937 RESID 101 (Q): N 121.450 121.450 119.523 1.927 RESID 101 (Q): HA 4.250 4.250 4.386 -0.136 RESID 101 (Q): CA 59.700 59.700 58.585 1.115 RESID 101 (Q): CB 31.790 31.790 28.428 3.362 RESID 101 (Q): H 7.790 7.790 7.621 0.169 RESID 102 (L): C 178.590 178.590 178.819 -0.229 RESID 102 (L): CA 58.630 58.630 58.272 0.358 RESID 102 (L): CB 41.310 41.310 41.641 -0.331 RESID 103 (V): N 118.520 118.520 115.560 2.960 RESID 103 (V): HA 3.420 3.420 3.764 -0.344 RESID 103 (V): C 177.930 177.930 177.880 0.050 RESID 103 (V): CA 66.040 66.040 65.682 0.358 RESID 103 (V): CB 31.630 31.630 30.125 1.505 RESID 103 (V): H 8.670 8.670 8.280 0.390 RESID 104 (G): N 109.430 109.430 108.415 1.015 RESID 104 (G): C 174.600 174.600 175.299 -0.699 RESID 104 (G): CA 48.040 48.040 46.981 1.059 RESID 104 (G): H 7.880 7.880 8.054 -0.174 RESID 105 (Y): N 122.270 122.270 123.774 -1.504 RESID 105 (Y): HA 3.880 3.880 4.290 -0.410 RESID 105 (Y): C 176.310 176.310 177.020 -0.710 RESID 105 (Y): CA 64.100 64.100 60.582 3.518 RESID 105 (Y): CB 38.370 38.370 38.827 -0.457 RESID 105 (Y): H 8.170 8.170 8.057 0.113 RESID 106 (L): N 120.100 120.100 121.419 -1.319 RESID 106 (L): HA 3.740 3.740 3.822 -0.082 RESID 106 (L): C 178.280 178.280 178.273 0.007 RESID 106 (L): CA 58.630 58.630 57.988 0.642 RESID 106 (L): CB 42.730 42.730 41.665 1.065 RESID 106 (L): H 7.610 7.610 8.203 -0.593 RESID 107 (R): N 116.670 116.670 118.754 -2.084 RESID 107 (R): HA 3.680 3.680 4.373 -0.693 RESID 107 (R): C 179.480 179.480 178.560 0.920 RESID 107 (R): CA 59.580 59.580 59.171 0.409 RESID 107 (R): CB 31.240 31.240 29.851 1.389 RESID 107 (R): H 8.240 8.240 7.824 0.416 RESID 108 (V): N 121.970 121.970 119.792 2.178 RESID 108 (V): HA 3.400 3.400 3.555 -0.155 RESID 108 (V): C 178.440 178.440 178.165 0.275 RESID 108 (V): CA 67.950 67.950 66.938 1.012 RESID 108 (V): CB 30.440 30.440 31.715 -1.275 RESID 108 (V): H 8.200 8.200 7.720 0.480 RESID 109 (V): N 108.940 108.940 115.506 -6.566 RESID 109 (V): HA 4.240 4.240 3.509 0.731 RESID 109 (V): C 175.070 175.070 176.959 -1.889 RESID 109 (V): CA 62.590 62.590 65.752 -3.162 RESID 109 (V): CB 29.650 29.650 31.140 -1.490 RESID 109 (V): H 7.760 7.760 7.777 -0.017 RESID 110 (D): N 124.670 124.670 120.898 3.772 RESID 110 (D): HA 4.620 4.620 4.327 0.293 RESID 110 (D): C 177.310 177.310 178.238 -0.928 RESID 110 (D): CA 59.980 59.980 57.294 2.686 RESID 110 (D): CB 44.950 44.950 40.496 4.454 RESID 110 (D): H 7.360 7.360 8.395 -1.035 RESID 111 (T): N 102.340 102.340 111.477 -9.137 RESID 111 (T): HA 5.100 5.100 4.007 1.093 RESID 111 (T): C 174.940 174.940 176.580 -1.640 RESID 111 (T): CA 60.650 60.650 65.775 -5.125 RESID 111 (T): CB 69.610 69.610 68.606 1.004 RESID 111 (T): H 6.380 6.380 8.021 -1.641 RESID 112 (D): N 119.750 119.750 122.874 -3.124 RESID 112 (D): HA 3.860 3.860 4.358 -0.498 RESID 112 (D): C 178.850 178.850 177.918 0.932 RESID 112 (D): CA 58.230 58.230 57.749 0.481 RESID 112 (D): CB 39.400 39.400 41.041 -1.641 RESID 112 (D): H 9.050 9.050 7.976 1.074 RESID 113 (L): N 123.910 123.910 121.258 2.652 RESID 113 (L): HA 3.810 3.810 3.936 -0.126 RESID 113 (L): C 182.040 182.040 179.059 2.981 RESID 113 (L): CA 57.320 57.320 57.665 -0.345 RESID 113 (L): CB 40.750 40.750 41.738 -0.988 RESID 113 (L): H 9.710 9.710 7.937 1.773 RESID 114 (L): N 117.640 117.640 119.408 -1.768 RESID 114 (L): HA 4.110 4.110 3.998 0.112 RESID 114 (L): C 179.540 179.540 177.836 1.704 RESID 114 (L): CA 57.560 57.560 57.391 0.169 RESID 114 (L): CB 41.470 41.470 42.304 -0.834 RESID 114 (L): H 8.270 8.270 7.821 0.449 RESID 115 (L): N 116.520 116.520 114.771 1.749 RESID 115 (L): HA 4.140 4.140 4.457 -0.317 RESID 115 (L): C 173.850 173.850 176.175 -2.325 RESID 115 (L): CA 55.420 55.420 54.098 1.322 RESID 115 (L): CB 44.720 44.720 41.453 3.267 RESID 115 (L): H 8.160 8.160 7.762 0.398 RESID 116 (K): N 114.710 114.710 116.927 -2.217 RESID 116 (K): HA 3.810 3.810 3.933 -0.123 RESID 116 (K): C 176.510 176.510 175.900 0.610 RESID 116 (K): CA 57.200 57.200 56.833 0.367 RESID 116 (K): CB 29.020 29.020 29.674 -0.654 RESID 116 (K): H 7.580 7.580 7.734 -0.154 RESID 117 (V): N 119.050 119.050 118.653 0.397 RESID 117 (V): HA 3.610 3.610 4.036 -0.426 RESID 117 (V): C 175.860 175.860 176.432 -0.572 RESID 117 (V): CA 63.510 63.510 61.583 1.927 RESID 117 (V): CB 32.350 32.350 32.797 -0.447 RESID 117 (V): H 7.980 7.980 7.899 0.081 RESID 118 (D): N 126.900 126.900 121.563 5.337 RESID 118 (D): HA 4.250 4.250 4.495 -0.245 RESID 118 (D): C 177.700 177.700 177.504 0.196 RESID 118 (D): CA 56.050 56.050 55.382 0.668 RESID 118 (D): CB 42.580 42.580 41.619 0.961 RESID 118 (D): H 8.930 8.930 8.576 0.354 RESID 119 (S): N 124.790 124.790 123.075 1.715 RESID 119 (S): HA 4.070 4.070 4.179 -0.109 RESID 119 (S): C 177.220 177.220 175.778 1.442 RESID 119 (S): CA 61.640 61.640 61.283 0.357 RESID 119 (S): CB 63.510 63.510 63.293 0.217 RESID 119 (S): H 8.560 8.560 8.833 -0.273 RESID 120 (T): N 119.880 119.880 118.475 1.405 RESID 120 (T): HA 4.190 4.190 4.208 -0.018 RESID 120 (T): C 177.120 177.120 176.052 1.068 RESID 120 (T): CA 66.280 66.280 65.617 0.663 RESID 120 (T): CB 68.420 68.420 68.527 -0.107 RESID 120 (T): H 8.310 8.310 7.815 0.495 RESID 121 (K): N 122.270 122.270 122.659 -0.389 RESID 121 (K): HA 4.120 4.120 4.134 -0.014 RESID 121 (K): C 178.970 178.970 178.992 -0.022 RESID 121 (K): CA 59.580 59.580 59.067 0.513 RESID 121 (K): CB 34.250 34.250 31.806 2.444 RESID 121 (K): H 7.700 7.700 8.711 -1.011 RESID 122 (V): N 120.070 120.070 120.088 -0.018 RESID 122 (V): HA 3.430 3.430 3.830 -0.400 RESID 122 (V): C 179.860 179.860 177.576 2.284 RESID 122 (V): CA 68.580 68.580 65.751 2.829 RESID 122 (V): CB 32.820 32.820 31.884 0.936 RESID 122 (V): H 7.890 7.890 8.218 -0.328 RESID 123 (D): N 122.270 122.270 120.382 1.888 RESID 123 (D): HA 4.470 4.470 4.337 0.133 RESID 123 (D): C 178.630 178.630 178.372 0.258 RESID 123 (D): CA 57.800 57.800 57.842 -0.042 RESID 123 (D): CB 42.020 42.020 40.866 1.154 RESID 123 (D): H 8.270 8.270 8.034 0.236 RESID 124 (E): N 119.600 119.600 119.231 0.369 RESID 124 (E): HA 3.970 3.970 4.032 -0.062 RESID 124 (E): C 179.920 179.920 179.061 0.859 RESID 124 (E): CA 60.060 60.060 59.232 0.828 RESID 124 (E): CB 29.970 29.970 29.452 0.518 RESID 124 (E): H 8.610 8.610 8.423 0.187 RESID 125 (A): N 120.070 120.070 122.263 -2.193 RESID 125 (A): HA 3.830 3.830 4.035 -0.205 RESID 125 (A): C 178.760 178.760 179.555 -0.795 RESID 125 (A): CA 55.380 55.380 55.051 0.329 RESID 125 (A): CB 20.140 20.140 18.510 1.630 RESID 125 (A): H 8.420 8.420 8.348 0.072 RESID 126 (G): N 106.740 106.740 106.717 0.023 RESID 126 (G): C 175.740 175.740 175.948 -0.208 RESID 126 (G): CA 47.290 47.290 46.827 0.463 RESID 126 (G): H 8.200 8.200 8.403 -0.203 RESID 127 (K): N 120.920 120.920 122.098 -1.178 RESID 127 (K): HA 3.930 3.930 3.953 -0.023 RESID 127 (K): C 180.320 180.320 178.700 1.620 RESID 127 (K): CA 60.210 60.210 59.383 0.827 RESID 127 (K): CB 32.980 32.980 32.344 0.636 RESID 127 (K): H 8.000 8.000 8.305 -0.305 RESID 128 (K): N 118.400 118.400 118.786 -0.386 RESID 128 (K): HA 4.170 4.170 4.130 0.040 RESID 128 (K): C 180.030 180.030 179.037 0.993 RESID 128 (K): CA 58.750 58.750 59.449 -0.699 RESID 128 (K): CB 32.270 32.270 32.517 -0.247 RESID 128 (K): H 7.170 7.170 7.828 -0.658 RESID 129 (V): N 121.050 121.050 120.897 0.153 RESID 129 (V): HA 3.280 3.280 3.281 -0.001 RESID 129 (V): C 177.120 177.120 177.425 -0.305 RESID 129 (V): CA 67.350 67.350 67.110 0.240 RESID 129 (V): CB 31.630 31.630 31.309 0.321 RESID 129 (V): H 7.980 7.980 8.076 -0.096 RESID 130 (K): N 120.040 120.040 120.074 -0.034 RESID 130 (K): HA 3.700 3.700 3.923 -0.223 RESID 130 (K): C 178.550 178.550 178.684 -0.134 RESID 130 (K): CA 60.330 60.330 59.995 0.335 RESID 130 (K): CB 33.770 33.770 32.359 1.411 RESID 130 (K): H 8.910 8.910 8.448 0.462 RESID 131 (A): N 119.570 119.570 122.197 -2.627 RESID 131 (A): HA 4.220 4.220 4.046 0.174 RESID 131 (A): C 180.520 180.520 179.424 1.096 RESID 131 (A): CA 55.220 55.220 55.165 0.055 RESID 131 (A): CB 18.470 18.470 18.206 0.264 RESID 131 (A): H 7.920 7.920 8.336 -0.416 RESID 132 (Y): N 120.510 120.510 120.498 0.012 RESID 132 (Y): HA 4.460 4.460 4.194 0.267 RESID 132 (Y): C 176.510 176.510 177.783 -1.273 RESID 132 (Y): CA 61.640 61.640 61.875 -0.235 RESID 132 (Y): CB 38.690 38.690 38.705 -0.015 RESID 132 (Y): H 7.930 7.930 8.040 -0.110 RESID 133 (L): N 117.290 117.290 118.928 -1.638 RESID 133 (L): HA 3.840 3.840 3.649 0.191 RESID 133 (L): C 178.610 178.610 179.383 -0.773 RESID 133 (L): CA 57.720 57.720 57.983 -0.263 RESID 133 (L): CB 40.430 40.430 41.542 -1.112 RESID 133 (L): H 8.240 8.240 8.408 -0.168 RESID 134 (E): N 119.140 119.140 119.429 -0.289 RESID 134 (E): HA 3.860 3.860 4.076 -0.216 RESID 134 (E): C 180.200 180.200 178.734 1.466 RESID 134 (E): CA 59.940 59.940 59.130 0.810 RESID 134 (E): CB 29.810 29.810 29.249 0.561 RESID 134 (E): H 8.370 8.370 8.679 -0.309 RESID 135 (K): N 121.390 121.390 118.639 2.751 RESID 135 (K): HA 4.000 4.000 4.057 -0.057 RESID 135 (K): C 179.080 179.080 178.686 0.394 RESID 135 (K): CA 59.620 59.620 58.792 0.828 RESID 135 (K): CB 32.270 32.270 32.436 -0.166 RESID 135 (K): H 7.820 7.820 7.732 0.088 RESID 136 (I): N 110.310 110.310 111.620 -1.310 RESID 136 (I): HA 4.300 4.300 3.984 0.316 RESID 136 (I): C 175.520 175.520 176.675 -1.155 RESID 136 (I): CA 62.430 62.430 61.699 0.731 RESID 136 (I): CB 37.980 37.980 38.559 -0.579 RESID 136 (I): H 7.380 7.380 7.474 -0.094 RESID 137 (G): N 106.680 106.680 108.798 -2.118 RESID 137 (G): C 174.160 174.160 173.684 0.476 RESID 137 (G): CA 45.470 45.470 44.548 0.922 RESID 137 (G): H 7.470 7.470 8.034 -0.564 RESID 138 (I): N 124.310 124.310 120.475 3.835 RESID 138 (I): HA 4.200 4.200 4.218 -0.018 RESID 138 (I): C 174.190 174.190 175.162 -0.972 RESID 138 (I): CA 59.380 59.380 59.174 0.206 RESID 138 (I): CB 37.340 37.340 37.636 -0.296 RESID 138 (I): H 8.530 8.530 8.222 0.308 RESID 139 (R): N 125.490 125.490 127.980 -2.490 RESID 139 (R): HA 4.620 4.620 4.530 0.090 RESID 139 (R): C 175.750 175.750 175.647 0.103 RESID 139 (R): CA 54.660 54.660 54.506 0.154 RESID 139 (R): CB 33.140 33.140 31.945 1.195 RESID 139 (R): H 8.240 8.240 8.026 0.214 RESID 140 (G): N 104.750 104.750 108.550 -3.800 RESID 140 (G): C 172.920 172.920 173.107 -0.187 RESID 140 (G): CA 45.430 45.430 44.966 0.464 RESID 140 (G): H 7.900 7.900 7.881 0.019 RESID 141 (D): HA 4.510 4.510 4.526 -0.016 RESID 141 (D): C 175.060 175.060 176.476 -1.416 RESID 141 (D): CA 56.170 56.170 56.002 0.168 RESID 141 (D): CB 40.830 40.830 41.525 -0.695 RESID 142 (S): N 110.240 110.240 111.257 -1.017 RESID 142 (S): HA 4.740 4.740 4.678 0.062 RESID 142 (S): C 175.110 175.110 175.545 -0.435 RESID 142 (S): CA 55.700 55.700 55.567 0.133 RESID 142 (S): CB 67.390 67.390 64.817 2.573 RESID 142 (S): H 7.560 7.560 7.893 -0.333 RESID 143 (V): N 122.950 122.950 123.032 -0.082 RESID 143 (V): HA 3.730 3.730 3.828 -0.098 RESID 143 (V): C 176.230 176.230 177.116 -0.886 RESID 143 (V): CA 66.640 66.640 65.148 1.492 RESID 143 (V): CB 31.240 31.240 31.702 -0.462 RESID 143 (V): H 9.470 9.470 8.867 0.603 RESID 144 (E): N 121.390 121.390 120.782 0.608 RESID 144 (E): HA 3.640 3.640 4.065 -0.425 RESID 144 (E): C 176.880 176.880 178.317 -1.437 RESID 144 (E): CA 63.310 63.310 59.172 4.138 RESID 144 (E): CB 28.070 28.070 28.776 -0.706 RESID 144 (E): H 9.640 9.640 7.992 1.648 RESID 145 (A): N 118.770 118.770 122.291 -3.521 RESID 145 (A): HA 4.260 4.260 4.223 0.037 RESID 145 (A): C 180.350 180.350 179.620 0.730 RESID 145 (A): CA 54.780 54.780 54.255 0.524 RESID 145 (A): CB 19.190 19.190 17.969 1.221 RESID 145 (A): H 7.860 7.860 7.347 0.513 RESID 146 (A): N 120.920 120.920 122.815 -1.895 RESID 146 (A): HA 4.140 4.140 4.010 0.130 RESID 146 (A): C 179.150 179.150 179.369 -0.219 RESID 146 (A): CA 55.260 55.260 55.230 0.030 RESID 146 (A): CB 18.790 18.790 18.707 0.083 RESID 146 (A): H 8.110 8.110 8.331 -0.221 RESID 147 (L): N 118.810 118.810 116.324 2.486 RESID 147 (L): HA 3.880 3.880 4.089 -0.209 RESID 147 (L): C 179.080 179.080 178.628 0.452 RESID 147 (L): CA 58.390 58.390 57.837 0.553 RESID 147 (L): CB 42.260 42.260 41.048 1.212 RESID 147 (L): H 8.360 8.360 8.214 0.146 RESID 148 (D): N 121.620 121.620 120.357 1.263 RESID 148 (D): HA 4.520 4.520 4.257 0.263 RESID 148 (D): C 178.800 178.800 177.951 0.849 RESID 148 (D): CA 58.390 58.390 58.075 0.315 RESID 148 (D): CB 40.750 40.750 40.991 -0.241 RESID 148 (D): H 8.770 8.770 8.436 0.334 RESID 149 (N): N 118.630 118.630 118.400 0.230 RESID 149 (N): HA 4.570 4.570 4.479 0.091 RESID 149 (N): C 177.970 177.970 177.672 0.298 RESID 149 (N): CA 56.010 56.010 56.021 -0.011 RESID 149 (N): CB 38.610 38.610 38.425 0.185 RESID 149 (N): H 7.960 7.960 8.204 -0.244 RESID 150 (L): N 120.030 120.030 120.496 -0.466 RESID 150 (L): HA 4.060 4.060 3.839 0.221 RESID 150 (L): C 177.790 177.790 179.011 -1.221 RESID 150 (L): CA 58.870 58.870 58.036 0.834 RESID 150 (L): CB 41.860 41.860 41.691 0.170 RESID 150 (L): H 8.230 8.230 8.309 -0.079 RESID 151 (M): N 115.820 115.820 117.931 -2.111 RESID 151 (M): HA 4.390 4.390 3.840 0.550 RESID 151 (M): C 179.760 179.760 178.723 1.037 RESID 151 (M): CA 57.400 57.400 57.845 -0.445 RESID 151 (M): CB 31.080 31.080 31.512 -0.432 RESID 151 (M): H 8.800 8.800 8.111 0.689 RESID 152 (I): N 120.330 120.330 120.536 -0.206 RESID 152 (I): HA 3.840 3.840 3.640 0.200 RESID 152 (I): C 178.660 178.660 178.269 0.391 RESID 152 (I): CA 65.800 65.800 65.656 0.144 RESID 152 (I): CB 38.450 38.450 37.284 1.166 RESID 152 (I): H 8.540 8.540 8.744 -0.204 RESID 153 (K): N 118.930 118.930 118.932 -0.002 RESID 153 (K): HA 4.200 4.200 4.019 0.181 RESID 153 (K): C 179.650 179.650 179.440 0.210 RESID 153 (K): CA 59.980 59.980 58.746 1.234 RESID 153 (K): CB 33.540 33.540 31.915 1.625 RESID 153 (K): H 7.510 7.510 8.170 -0.660 RESID 154 (V): N 119.810 119.810 120.150 -0.340 RESID 154 (V): HA 3.630 3.630 3.667 -0.037 RESID 154 (V): C 178.350 178.350 178.209 0.141 RESID 154 (V): CA 67.230 67.230 66.266 0.964 RESID 154 (V): CB 32.740 32.740 31.223 1.517 RESID 154 (V): H 8.740 8.740 8.077 0.663 RESID 155 (Y): N 118.370 118.370 118.435 -0.065 RESID 155 (Y): HA 4.270 4.270 4.228 0.042 RESID 155 (Y): C 178.580 178.580 178.654 -0.074 RESID 155 (Y): CA 62.910 62.910 59.995 2.915 RESID 155 (Y): CB 37.980 37.980 36.988 0.992 RESID 155 (Y): H 8.520 8.520 8.309 0.211 RESID 156 (E): N 119.900 119.900 121.362 -1.462 RESID 156 (E): HA 4.180 4.180 4.115 0.065 RESID 156 (E): C 179.270 179.270 178.596 0.674 RESID 156 (E): CA 59.380 59.380 59.951 -0.571 RESID 156 (E): CB 30.210 30.210 29.546 0.664 RESID 156 (E): H 8.250 8.250 8.632 -0.382 RESID 157 (I): N 119.510 119.510 117.335 2.175 RESID 157 (I): HA 4.080 4.080 3.938 0.142 RESID 157 (I): C 177.890 177.890 178.455 -0.565 RESID 157 (I): CA 63.310 63.310 63.765 -0.455 RESID 157 (I): CB 38.210 38.210 37.352 0.858 RESID 157 (I): H 7.630 7.630 7.803 -0.173 RESID 158 (T): N 114.240 114.240 115.702 -1.462 RESID 158 (T): HA 4.130 4.130 4.211 -0.081 RESID 158 (T): C 175.530 175.530 175.457 0.073 RESID 158 (T): CA 64.460 64.460 65.461 -1.001 RESID 158 (T): CB 69.610 69.610 69.160 0.450 RESID 158 (T): H 7.770 7.770 8.295 -0.525 RESID 159 (K): N 120.280 120.280 119.506 0.774 RESID 159 (K): HA 4.310 4.310 4.455 -0.145 RESID 159 (K): C 177.420 177.420 177.300 0.120 RESID 159 (K): CA 57.400 57.400 55.042 2.358 RESID 159 (K): CB 33.220 33.220 33.523 -0.303 RESID 159 (K): H 7.890 7.890 8.040 -0.150 RESID 160 (G): N 107.910 107.910 108.959 -1.049 RESID 160 (G): C 174.430 174.430 175.239 -0.809 RESID 160 (G): CA 45.980 45.980 45.420 0.560 RESID 160 (G): H 7.930 7.930 7.849 0.081 RESID 161 (T): N 113.570 113.570 118.480 -4.910 RESID 161 (T): HA 4.390 4.390 4.422 -0.032 RESID 161 (T): C 174.790 174.790 173.536 1.254 RESID 161 (T): CA 61.960 61.960 62.541 -0.582 RESID 161 (T): CB 70.010 70.010 67.455 2.555 RESID 161 (T): H 7.970 7.970 7.750 0.220 RESID 162 (V): N 121.980 121.980 123.783 -1.803 RESID 162 (V): HA 4.120 4.120 4.198 -0.078 RESID 162 (V): C 176.300 176.300 177.026 -0.726 RESID 162 (V): CA 62.830 62.830 61.751 1.079 RESID 162 (V): CB 33.060 33.060 32.383 0.677 RESID 162 (V): H 8.130 8.130 7.903 0.227 RESID 163 (E): N 124.140 124.140 127.197 -3.057 RESID 163 (E): HA 4.310 4.310 3.988 0.322 RESID 163 (E): C 176.870 176.870 174.710 2.160 RESID 163 (E): CA 57.080 57.080 57.410 -0.330 RESID 163 (E): CB 30.440 30.440 28.438 2.002 RESID 163 (E): H 8.490 8.490 9.134 -0.644 RESID 164 (S): N 116.800 116.800 120.277 -3.477 RESID 164 (S): HA 4.430 4.430 4.715 -0.285 RESID 164 (S): C 174.940 174.940 172.186 2.754 RESID 164 (S): CA 59.070 59.070 59.013 0.057 RESID 164 (S): CB 64.220 64.220 64.535 -0.315 RESID 164 (S): H 8.300 8.300 8.498 -0.198 RESID 165 (S): C 174.660 174.660 173.514 1.146 RESID 165 (S): CA 58.870 58.870 59.108 -0.238 RESID 165 (S): CB 64.060 64.060 64.138 -0.078 RESID 166 (A): N 125.490 125.490 126.044 -0.554 RESID 166 (A): HA 4.350 4.350 4.576 -0.226 RESID 166 (A): C 177.780 177.780 177.549 0.231 RESID 166 (A): CA 53.000 53.000 52.922 0.078 RESID 166 (A): CB 19.340 19.340 19.516 -0.176 RESID 166 (A): H 8.180 8.180 8.656 -0.476 RESID 167 (Q): N 118.690 118.690 118.666 0.024 RESID 167 (Q): HA 4.340 4.340 4.488 -0.148 RESID 167 (Q): C 176.680 176.680 175.222 1.458 RESID 167 (Q): CA 56.250 56.250 55.462 0.788 RESID 167 (Q): CB 29.650 29.650 30.898 -1.248 RESID 167 (Q): H 8.170 8.170 7.587 0.583 RESID 168 (G): N 109.670 109.670 112.106 -2.436 RESID 168 (G): C 174.460 174.460 174.746 -0.286 RESID 168 (G): CA 45.670 45.670 45.334 0.336 RESID 168 (G): H 8.250 8.250 8.732 -0.482 RESID 169 (T): N 112.660 112.660 112.834 -0.174 RESID 169 (T): HA 4.360 4.360 4.361 -0.001 RESID 169 (T): C 174.720 174.720 173.547 1.173 RESID 169 (T): CA 62.080 62.080 60.579 1.501 RESID 169 (T): CB 69.930 69.930 69.564 0.366 RESID 169 (T): H 8.070 8.070 8.094 -0.024 RESID 170 (D): N 123.090 123.090 120.697 2.393 RESID 170 (D): HA 4.700 4.700 4.681 0.019 RESID 170 (D): C 176.130 176.130 175.224 0.906 RESID 170 (D): CA 54.780 54.780 53.011 1.769 RESID 170 (D): CB 42.260 42.260 41.520 0.740 RESID 170 (D): H 8.170 8.170 7.825 0.345 RESID 171 (S): N 117.110 117.110 115.744 1.366 RESID 171 (S): HA 4.430 4.430 4.667 -0.237 RESID 171 (S): C 174.770 174.770 175.056 -0.286 RESID 171 (S): CA 57.960 57.960 56.545 1.415 RESID 171 (S): CB 64.940 64.940 65.576 -0.636 RESID 171 (S): H 8.450 8.450 8.039 0.411 RESID 172 (E): N 122.970 122.970 120.867 2.103 RESID 172 (E): HA 4.030 4.030 4.017 0.013 RESID 172 (E): C 178.860 178.860 178.286 0.574 RESID 172 (E): CA 59.700 59.700 59.618 0.082 RESID 172 (E): CB 29.650 29.650 29.477 0.173 RESID 172 (E): H 8.830 8.830 8.973 -0.143 RESID 173 (E): N 119.750 119.750 119.320 0.430 RESID 173 (E): HA 3.980 3.980 4.041 -0.061 RESID 173 (E): C 178.920 178.920 179.007 -0.087 RESID 173 (E): CA 60.060 60.060 58.940 1.120 RESID 173 (E): CB 29.730 29.730 29.306 0.424 RESID 173 (E): H 8.580 8.580 7.862 0.718 RESID 174 (L): N 121.860 121.860 119.647 2.213 RESID 174 (L): HA 4.180 4.180 4.099 0.081 RESID 174 (L): C 178.210 178.210 178.911 -0.701 RESID 174 (L): CA 57.880 57.880 56.977 0.903 RESID 174 (L): CB 41.150 41.150 41.032 0.118 RESID 174 (L): H 7.920 7.920 7.465 0.455 RESID 175 (K): N 118.740 118.740 120.281 -1.541 RESID 175 (K): HA 3.780 3.780 3.892 -0.112 RESID 175 (K): C 178.700 178.700 179.230 -0.530 RESID 175 (K): CA 61.170 61.170 60.098 1.072 RESID 175 (K): CB 32.430 32.430 32.262 0.168 RESID 175 (K): H 8.340 8.340 8.603 -0.263 RESID 176 (T): N 113.820 113.820 116.381 -2.561 RESID 176 (T): HA 3.840 3.840 4.019 -0.179 RESID 176 (T): C 176.620 176.620 176.492 0.128 RESID 176 (T): CA 66.910 66.910 66.538 0.372 RESID 176 (T): CB 69.610 69.610 68.545 1.065 RESID 176 (T): H 7.950 7.950 8.298 -0.348 RESID 177 (L): N 124.380 124.380 122.845 1.535 RESID 177 (L): HA 3.830 3.830 4.110 -0.280 RESID 177 (L): C 177.790 177.790 178.086 -0.296 RESID 177 (L): CA 57.990 57.990 58.091 -0.101 RESID 177 (L): CB 42.580 42.580 41.751 0.830 RESID 177 (L): H 7.480 7.480 7.827 -0.347 RESID 178 (L): N 117.230 117.230 119.354 -2.124 RESID 178 (L): HA 3.840 3.840 3.749 0.091 RESID 178 (L): C 179.540 179.540 179.272 0.268 RESID 178 (L): CA 58.390 58.390 57.707 0.683 RESID 178 (L): CB 42.340 42.340 41.375 0.965 RESID 178 (L): H 8.670 8.670 7.934 0.736 RESID 179 (L): N 119.230 119.230 120.622 -1.392 RESID 179 (L): HA 4.080 4.080 4.085 -0.005 RESID 179 (L): C 179.310 179.310 179.000 0.310 RESID 179 (L): CA 58.390 58.390 57.841 0.549 RESID 179 (L): CB 42.020 42.020 40.665 1.355 RESID 179 (L): H 7.940 7.940 8.596 -0.656 RESID 180 (K): N 121.910 121.910 120.788 1.122 RESID 180 (K): HA 4.190 4.190 4.204 -0.014 RESID 180 (K): C 178.740 178.740 179.213 -0.473 RESID 180 (K): CA 59.180 59.180 58.632 0.548 RESID 180 (K): CB 31.870 31.870 31.802 0.068 RESID 180 (K): H 7.420 7.420 8.125 -0.705 RESID 181 (F): N 118.220 118.220 119.393 -1.173 RESID 181 (F): HA 4.750 4.750 4.255 0.495 RESID 181 (F): C 178.520 178.520 177.999 0.521 RESID 181 (F): CA 57.080 57.080 60.790 -3.710 RESID 181 (F): CB 37.980 37.980 38.252 -0.272 RESID 181 (F): H 9.000 9.000 8.521 0.479 RESID 182 (S): N 113.300 113.300 115.430 -2.130 RESID 182 (S): HA 3.930 3.930 4.165 -0.235 RESID 182 (S): C 177.080 177.080 176.983 0.097 RESID 182 (S): CA 62.000 62.000 62.667 -0.667 RESID 182 (S): CB 63.510 63.510 62.878 0.632 RESID 182 (S): H 8.620 8.620 8.590 0.030 RESID 183 (E): N 121.540 121.540 121.663 -0.123 RESID 183 (E): HA 4.070 4.070 3.960 0.110 RESID 183 (E): C 179.860 179.860 178.630 1.230 RESID 183 (E): CA 59.780 59.780 59.724 0.056 RESID 183 (E): CB 29.890 29.890 29.498 0.392 RESID 183 (E): H 8.250 8.250 8.677 -0.427 RESID 184 (D): N 121.740 121.740 120.826 0.914 RESID 184 (D): HA 4.510 4.510 4.412 0.098 RESID 184 (D): C 179.570 179.570 178.332 1.238 RESID 184 (D): CA 57.560 57.560 57.389 0.171 RESID 184 (D): CB 40.990 40.990 40.945 0.045 RESID 184 (D): H 8.840 8.840 8.387 0.453 RESID 185 (L): N 121.420 121.420 121.120 0.300 RESID 185 (L): HA 4.130 4.130 3.965 0.165 RESID 185 (L): C 178.840 178.840 178.196 0.644 RESID 185 (L): CA 58.230 58.230 58.124 0.106 RESID 185 (L): CB 42.650 42.650 42.040 0.610 RESID 185 (L): H 8.350 8.350 8.403 -0.053 RESID 186 (K): N 119.640 119.640 119.238 0.402 RESID 186 (K): HA 4.120 4.120 3.823 0.297 RESID 186 (K): C 178.820 178.820 178.804 0.016 RESID 186 (K): CA 59.740 59.740 59.857 -0.117 RESID 186 (K): CB 32.510 32.510 32.345 0.165 RESID 186 (K): H 8.220 8.220 8.380 -0.160 RESID 187 (A): N 120.160 120.160 121.340 -1.180 RESID 187 (A): HA 4.160 4.160 4.021 0.139 RESID 187 (A): C 180.450 180.450 179.828 0.622 RESID 187 (A): CA 55.140 55.140 55.304 -0.164 RESID 187 (A): CB 18.470 18.470 18.084 0.386 RESID 187 (A): H 8.010 8.010 8.252 -0.242 RESID 188 (E): N 117.930 117.930 117.752 0.178 RESID 188 (E): HA 4.180 4.180 3.998 0.182 RESID 188 (E): C 178.780 178.780 179.562 -0.782 RESID 188 (E): CA 58.830 58.830 59.290 -0.460 RESID 188 (E): CB 29.970 29.970 29.545 0.425 RESID 188 (E): H 7.640 7.640 8.073 -0.433 RESID 189 (Q): N 117.230 117.230 118.136 -0.906 RESID 189 (Q): HA 4.230 4.230 4.166 0.064 RESID 189 (Q): C 179.190 179.190 178.231 0.959 RESID 189 (Q): CA 59.740 59.740 58.149 1.591 RESID 189 (Q): CB 29.650 29.650 28.732 0.918 RESID 189 (Q): H 8.280 8.280 8.399 -0.119 RESID 190 (E): N 118.340 118.340 120.580 -2.240 RESID 190 (E): HA 4.120 4.120 4.043 0.077 RESID 190 (E): C 178.210 178.210 179.004 -0.794 RESID 190 (E): CA 58.750 58.750 58.789 -0.039 RESID 190 (E): CB 29.970 29.970 29.158 0.812 RESID 190 (E): H 8.250 8.250 8.441 -0.191 RESID 191 (L): N 118.930 118.930 120.612 -1.682 RESID 191 (L): HA 4.090 4.090 3.890 0.200 RESID 191 (L): C 178.500 178.500 178.770 -0.270 RESID 191 (L): CA 57.000 57.000 58.050 -1.050 RESID 191 (L): CB 42.500 42.500 41.504 0.996 RESID 191 (L): H 7.530 7.530 8.216 -0.686 RESID 192 (H): N 115.650 115.650 119.168 -3.518 RESID 192 (H): HA 4.720 4.720 4.037 0.683 RESID 192 (H): C 176.090 176.090 177.502 -1.412 RESID 192 (H): CA 56.690 56.690 60.391 -3.701 RESID 192 (H): CB 30.760 30.760 29.799 0.961 RESID 192 (H): H 7.450 7.450 8.268 -0.818 RESID 193 (S): N 115.480 115.480 115.088 0.392 RESID 193 (S): HA 4.310 4.310 4.010 0.300 RESID 193 (S): CA 60.180 60.180 61.972 -1.792 RESID 193 (S): CB 64.060 64.060 62.481 1.579 RESID 193 (S): H 8.020 8.020 8.030 -0.010 RESID 194 (E): C 177.410 177.410 179.197 -1.787 RESID 194 (E): CA 57.840 57.840 58.618 -0.778 RESID 194 (E): CB 29.890 29.890 29.113 0.777 RESID 195 (A): N 122.910 122.910 122.212 0.698 RESID 195 (A): HA 4.190 4.190 3.843 0.347 RESID 195 (A): C 178.610 178.610 178.875 -0.265 RESID 195 (A): CA 53.790 53.790 54.353 -0.563 RESID 195 (A): CB 19.260 19.260 18.303 0.957 RESID 195 (A): H 8.020 8.020 8.318 -0.298 RESID 196 (K): N 117.770 117.770 114.496 3.274 RESID 196 (K): HA 4.260 4.260 4.300 -0.040 RESID 196 (K): C 177.400 177.400 176.816 0.584 RESID 196 (K): CA 57.000 57.000 54.844 2.156 RESID 196 (K): CB 32.740 32.740 32.845 -0.105 RESID 196 (K): H 7.990 7.990 7.811 0.179 RESID 197 (G): N 109.010 109.010 108.395 0.615 RESID 197 (G): C 175.770 175.770 175.581 0.189 RESID 197 (G): CA 46.100 46.100 44.931 1.169 RESID 197 (G): H 8.220 8.220 7.577 0.643 RESID 198 (G): N 109.150 109.150 109.557 -0.407 RESID 198 (G): C 174.760 174.760 175.365 -0.605 RESID 198 (G): CA 46.930 46.930 46.993 -0.063 RESID 198 (G): H 8.210 8.210 8.787 -0.577 RESID 199 (E): N 121.560 121.560 121.472 0.088 RESID 199 (E): HA 4.020 4.020 4.016 0.004 RESID 199 (E): C 178.500 178.500 178.233 0.267 RESID 199 (E): CA 59.900 59.900 59.020 0.880 RESID 199 (E): CB 29.570 29.570 28.794 0.776 RESID 199 (E): H 8.510 8.510 8.627 -0.117 RESID 200 (A): N 122.390 122.390 123.026 -0.636 RESID 200 (A): HA 4.200 4.200 4.179 0.021 RESID 200 (A): C 180.360 180.360 180.197 0.163 RESID 200 (A): CA 54.780 54.780 54.803 -0.023 RESID 200 (A): CB 18.390 18.390 18.461 -0.071 RESID 200 (A): H 8.190 8.190 7.725 0.465 RESID 201 (L): N 120.800 120.800 120.685 0.115 RESID 201 (L): HA 4.210 4.210 4.258 -0.048 RESID 201 (L): C 179.270 179.270 179.592 -0.322 RESID 201 (L): CA 57.680 57.680 57.722 -0.042 RESID 201 (L): CB 42.180 42.180 40.742 1.438 RESID 201 (L): H 7.720 7.720 8.247 -0.527 RESID 202 (L): N 120.680 120.680 120.177 0.503 RESID 202 (L): HA 3.980 3.980 4.005 -0.025 RESID 202 (L): C 179.030 179.030 178.993 0.037 RESID 202 (L): CA 58.430 58.430 57.772 0.659 RESID 202 (L): CB 41.620 41.620 41.378 0.242 RESID 202 (L): H 8.470 8.470 8.829 -0.359 RESID 203 (S): N 113.290 113.290 114.713 -1.423 RESID 203 (S): HA 4.180 4.180 4.100 0.080 RESID 203 (S): C 177.300 177.300 176.677 0.623 RESID 203 (S): CA 62.080 62.080 62.707 -0.627 RESID 203 (S): CB 63.030 63.030 62.994 0.036 RESID 203 (S): H 8.210 8.210 8.253 -0.043 RESID 204 (S): N 117.500 117.500 118.543 -1.043 RESID 204 (S): HA 4.050 4.050 4.211 -0.161 RESID 204 (S): C 177.570 177.570 176.572 0.998 RESID 204 (S): CA 61.880 61.880 61.580 0.300 RESID 204 (S): CB 63.510 63.510 63.032 0.478 RESID 204 (S): H 7.730 7.730 8.145 -0.415 RESID 205 (M): N 122.500 122.500 123.168 -0.668 RESID 205 (M): HA 4.140 4.140 4.055 0.085 RESID 205 (M): C 177.680 177.680 178.849 -1.169 RESID 205 (M): CA 60.140 60.140 59.632 0.508 RESID 205 (M): CB 33.460 33.460 32.472 0.988 RESID 205 (M): H 8.170 8.170 8.749 -0.579 RESID 206 (K): N 121.410 121.410 117.954 3.456 RESID 206 (K): HA 3.750 3.750 3.944 -0.194 RESID 206 (K): C 178.780 178.780 179.545 -0.765 RESID 206 (K): CA 60.330 60.330 60.000 0.330 RESID 206 (K): CB 32.270 32.270 32.248 0.022 RESID 206 (K): H 8.810 8.810 8.159 0.651 RESID 207 (T): N 116.580 116.580 116.917 -0.337 RESID 207 (T): HA 4.060 4.060 4.057 0.003 RESID 207 (T): C 176.730 176.730 176.904 -0.174 RESID 207 (T): CA 67.150 67.150 66.637 0.513 RESID 207 (T): CB 69.220 69.220 68.526 0.694 RESID 207 (T): H 7.930 7.930 8.141 -0.211 RESID 208 (Q): N 121.390 121.390 120.332 1.058 RESID 208 (Q): HA 4.060 4.060 3.961 0.099 RESID 208 (Q): C 178.550 178.550 178.198 0.352 RESID 208 (Q): CA 59.300 59.300 59.555 -0.255 RESID 208 (Q): CB 28.860 28.860 28.731 0.129 RESID 208 (Q): H 7.600 7.600 8.612 -1.012 RESID 209 (H): N 122.360 122.360 119.204 3.156 RESID 209 (H): HA 3.830 3.830 4.344 -0.514 RESID 209 (H): C 176.390 176.390 177.318 -0.928 RESID 209 (H): CA 61.720 61.720 60.142 1.577 RESID 209 (H): CB 29.100 29.100 30.185 -1.085 RESID 209 (H): H 8.980 8.980 8.284 0.696 RESID 210 (D): N 120.740 120.740 120.683 0.057 RESID 210 (D): HA 4.350 4.350 4.392 -0.042 RESID 210 (D): C 179.490 179.490 178.195 1.295 RESID 210 (D): CA 57.920 57.920 57.975 -0.055 RESID 210 (D): CB 40.590 40.590 40.854 -0.264 RESID 210 (D): H 8.770 8.770 8.339 0.431 RESID 211 (E): N 119.010 119.010 120.362 -1.352 RESID 211 (E): HA 3.970 3.970 4.041 -0.071 RESID 211 (E): C 179.070 179.070 178.955 0.115 RESID 211 (E): CA 59.300 59.300 59.355 -0.056 RESID 211 (E): CB 29.490 29.490 29.718 -0.228 RESID 211 (E): H 7.850 7.850 8.178 -0.328 RESID 212 (L): N 122.500 122.500 120.520 1.980 RESID 212 (L): HA 4.070 4.070 4.040 0.030 RESID 212 (L): C 179.340 179.340 179.333 0.007 RESID 212 (L): CA 58.390 58.390 58.100 0.290 RESID 212 (L): CB 42.180 42.180 42.002 0.178 RESID 212 (L): H 8.070 8.070 8.197 -0.127 RESID 213 (L): N 118.110 118.110 118.019 0.091 RESID 213 (L): HA 4.200 4.200 3.788 0.412 RESID 213 (L): C 179.610 179.610 179.088 0.522 RESID 213 (L): CA 58.750 58.750 57.686 1.064 RESID 213 (L): CB 41.230 41.230 41.208 0.022 RESID 213 (L): H 8.370 8.370 8.417 -0.047 RESID 214 (K): N 117.290 117.290 120.482 -3.192 RESID 214 (K): HA 3.830 3.830 3.978 -0.148 RESID 214 (K): C 179.900 179.900 178.744 1.156 RESID 214 (K): CA 60.330 60.330 59.169 1.161 RESID 214 (K): CB 32.350 32.350 31.903 0.447 RESID 214 (K): H 7.560 7.560 8.252 -0.692 RESID 215 (K): N 120.330 120.330 119.567 0.763 RESID 215 (K): HA 4.020 4.020 4.024 -0.004 RESID 215 (K): C 180.550 180.550 179.452 1.098 RESID 215 (K): CA 60.100 60.100 59.328 0.772 RESID 215 (K): CB 32.740 32.740 32.060 0.680 RESID 215 (K): H 7.830 7.830 7.954 -0.124 RESID 216 (F): N 117.370 117.370 118.067 -0.697 RESID 216 (F): HA 4.080 4.080 4.210 -0.130 RESID 216 (F): C 178.200 178.200 177.861 0.339 RESID 216 (F): CA 62.120 62.120 61.242 0.878 RESID 216 (F): CB 39.720 39.720 38.340 1.380 RESID 216 (F): H 8.010 8.010 8.441 -0.431 RESID 217 (A): N 118.990 118.990 121.752 -2.762 RESID 217 (A): HA 4.110 4.110 4.227 -0.117 RESID 217 (A): C 177.330 177.330 178.214 -0.884 RESID 217 (A): CA 53.750 53.750 53.825 -0.075 RESID 217 (A): CB 17.600 17.600 18.378 -0.778 RESID 217 (A): H 7.720 7.720 8.052 -0.332 RESID 218 (A): N 118.690 118.690 120.583 -1.893 RESID 218 (A): HA 4.360 4.360 4.285 0.075 RESID 218 (A): C 177.930 177.930 178.165 -0.235 RESID 218 (A): CA 52.090 52.090 52.632 -0.542 RESID 218 (A): CB 19.740 19.740 19.375 0.365 RESID 218 (A): H 7.280 7.280 7.734 -0.454 RESID 219 (L): N 119.980 119.980 121.555 -1.575 RESID 219 (L): HA 4.270 4.270 4.228 0.042 RESID 219 (L): C 176.150 176.150 175.448 0.702 RESID 219 (L): CA 56.170 56.170 55.852 0.318 RESID 219 (L): CB 42.810 42.810 42.741 0.069 RESID 219 (L): H 7.050 7.050 7.656 -0.606 RESID 220 (T): N 112.070 112.070 117.138 -5.068 RESID 220 (T): HA 4.700 4.700 4.854 -0.154 RESID 220 (T): C 173.400 173.400 173.011 0.389 RESID 220 (T): CA 58.190 58.190 58.469 -0.279 RESID 220 (T): CB 70.960 70.960 69.643 1.317 RESID 220 (T): H 8.040 8.040 7.959 0.081 RESID 221 (P): HA 4.710 4.710 4.705 0.005 RESID 221 (P): C 176.720 176.720 175.932 0.788 RESID 221 (P): CA 62.910 62.910 62.372 0.538 RESID 221 (P): CB 34.250 34.250 32.573 1.677 RESID 222 (T): N 120.460 120.460 114.882 5.578 RESID 222 (T): HA 4.250 4.250 4.428 -0.178 RESID 222 (T): C 175.190 175.190 175.249 -0.059 RESID 222 (T): CA 64.650 64.650 61.751 2.899 RESID 222 (T): CB 70.410 70.410 69.966 0.444 RESID 222 (T): H 8.530 8.530 8.233 0.297 RESID 223 (F): N 122.260 122.260 122.507 -0.247 RESID 223 (F): HA 4.990 4.990 4.819 0.171 RESID 223 (F): C 172.560 172.560 174.792 -2.232 RESID 223 (F): CA 56.770 56.770 56.980 -0.210 RESID 223 (F): CB 40.590 40.590 39.623 0.967 RESID 223 (F): H 8.950 8.950 7.937 1.013 RESID 224 (L): N 123.440 123.440 121.600 1.840 RESID 224 (L): HA 4.670 4.670 4.437 0.233 RESID 224 (L): C 175.090 175.090 176.744 -1.654 RESID 224 (L): CA 54.030 54.030 53.801 0.229 RESID 224 (L): CB 46.300 46.300 42.922 3.378 RESID 224 (L): H 7.210 7.210 7.103 0.107 RESID 225 (T): N 113.010 113.010 112.711 0.299 RESID 225 (T): HA 4.790 4.790 4.495 0.295 RESID 225 (T): C 176.130 176.130 174.685 1.445 RESID 225 (T): CA 59.860 59.860 61.236 -1.376 RESID 225 (T): CB 72.860 72.860 69.802 3.058 RESID 225 (T): H 9.200 9.200 8.092 1.108 RESID 226 (S): N 115.350 115.350 119.573 -4.223 RESID 226 (S): C 177.410 177.410 175.782 1.628 RESID 226 (S): CA 57.400 57.400 57.983 -0.583 RESID 226 (S): CB 66.200 66.200 64.106 2.095 RESID 226 (S): H 8.830 8.830 8.489 0.341 RESID 227 (E): N 121.200 121.200 121.267 -0.067 RESID 227 (E): HA 4.020 4.020 3.870 0.150 RESID 227 (E): C 177.680 177.680 177.194 0.486 RESID 227 (E): CA 59.500 59.500 58.655 0.845 RESID 227 (E): CB 29.570 29.570 29.559 0.011 RESID 227 (E): H 8.320 8.320 8.837 -0.517 RESID 228 (D): N 115.350 115.350 117.666 -2.316 RESID 228 (D): HA 4.550 4.550 4.407 0.143 RESID 228 (D): C 177.640 177.640 177.592 0.048 RESID 228 (D): CA 57.400 57.400 56.587 0.813 RESID 228 (D): CB 43.050 43.050 40.605 2.445 RESID 228 (D): H 7.570 7.570 8.180 -0.610 RESID 229 (I): N 108.150 108.150 112.803 -4.653 RESID 229 (I): HA 4.510 4.510 4.372 0.138 RESID 229 (I): C 173.130 173.130 177.641 -4.511 RESID 229 (I): CA 61.290 61.290 62.455 -1.165 RESID 229 (I): CB 39.400 39.400 39.182 0.218 RESID 229 (I): H 7.190 7.190 7.655 -0.465 RESID 230 (S): N 115.290 115.290 117.203 -1.913 RESID 230 (S): HA 4.760 4.760 3.892 0.868 RESID 230 (S): C 176.060 176.060 173.906 2.154 RESID 230 (S): CA 57.920 57.920 57.907 0.013 RESID 230 (S): CB 66.120 66.120 61.920 4.200 RESID 230 (S): H 7.460 7.460 8.222 -0.762 RESID 231 (G): C 173.260 173.260 172.983 0.277 RESID 231 (G): CA 45.550 45.550 44.900 0.650 RESID 232 (Y): N 115.290 115.290 119.077 -3.787 RESID 232 (Y): HA 4.700 4.700 4.678 0.022 RESID 232 (Y): C 172.820 172.820 173.813 -0.993 RESID 232 (Y): CA 55.100 55.100 54.958 0.142 RESID 232 (Y): CB 39.800 39.800 39.984 -0.185 RESID 232 (Y): H 7.370 7.370 7.309 0.061 RESID 233 (L): N 120.980 120.980 123.172 -2.192 RESID 233 (L): HA 4.430 4.430 4.326 0.104 RESID 233 (L): C 176.360 176.360 177.399 -1.039 RESID 233 (L): CA 55.660 55.660 54.640 1.020 RESID 233 (L): CB 40.430 40.430 40.984 -0.554 RESID 233 (L): H 8.830 8.830 8.729 0.101 RESID 234 (T): N 116.170 116.170 113.627 2.543 RESID 234 (T): HA 4.010 4.010 3.409 0.601 RESID 234 (T): C 173.070 173.070 173.949 -0.879 RESID 234 (T): CA 62.910 62.910 63.229 -0.319 RESID 234 (T): CB 70.170 70.170 68.950 1.220 RESID 234 (T): H 8.050 8.050 7.772 0.278 RESID 235 (V): N 117.640 117.640 115.901 1.739 RESID 235 (V): HA 4.210 4.210 4.323 -0.113 RESID 235 (V): C 172.330 172.330 174.176 -1.846 RESID 235 (V): CA 58.750 58.750 57.529 1.222 RESID 235 (V): CB 35.880 35.880 30.856 5.024 RESID 235 (V): H 7.160 7.160 7.444 -0.284 RESID 236 (P): HA 4.190 4.190 4.403 -0.213 RESID 236 (P): C 173.710 173.710 175.436 -1.726 RESID 236 (P): CA 62.830 62.830 62.025 0.805 RESID 236 (P): CB 32.270 32.270 32.754 -0.484 RESID 237 (E): N 113.540 113.540 118.873 -5.333 RESID 237 (E): HA 4.380 4.380 3.941 0.439 RESID 237 (E): C 176.690 176.690 178.047 -1.357 RESID 237 (E): CA 53.750 53.750 55.092 -1.342 RESID 237 (E): CB 33.220 33.220 31.001 2.219 RESID 237 (E): H 7.930 7.930 8.138 -0.208 RESID 238 (Y): N 119.400 119.400 120.989 -1.589 RESID 238 (Y): HA 4.000 4.000 4.280 -0.280 RESID 238 (Y): C 177.610 177.610 176.291 1.319 RESID 238 (Y): CA 62.630 62.630 59.782 2.848 RESID 238 (Y): CB 37.740 37.740 38.218 -0.478 RESID 238 (Y): H 8.490 8.490 8.308 0.182 RESID 239 (G): N 104.160 104.160 104.416 -0.256 RESID 239 (G): C 173.350 173.350 172.916 0.434 RESID 239 (G): CA 45.270 45.270 44.432 0.838 RESID 239 (G): H 7.960 7.960 7.803 0.157 RESID 240 (A): N 121.860 121.860 123.163 -1.303 RESID 240 (A): HA 4.170 4.170 4.769 -0.599 RESID 240 (A): C 172.160 172.160 174.553 -2.393 RESID 240 (A): CA 50.110 50.110 49.075 1.035 RESID 240 (A): CB 20.930 20.930 20.320 0.610 RESID 240 (A): H 6.910 6.910 7.850 -0.940 RESID 241 (P): HA 4.550 4.550 2.673 1.877 RESID 241 (P): C 176.610 176.610 174.931 1.679 RESID 241 (P): CA 61.520 61.520 62.024 -0.504 RESID 241 (P): CB 33.300 33.300 30.828 2.472 RESID 242 (M): N 114.000 114.000 124.599 -10.599 RESID 242 (M): HA 4.390 4.390 4.419 -0.029 RESID 242 (M): C 173.960 173.960 175.110 -1.150 RESID 242 (M): CA 54.660 54.660 53.339 1.321 RESID 242 (M): CB 34.170 34.170 34.839 -0.669 RESID 242 (M): H 8.040 8.040 7.577 0.463 RESID 243 (N): N 119.570 119.570 123.957 -4.387 RESID 243 (N): HA 4.940 4.940 4.701 0.239 RESID 243 (N): C 174.320 174.320 175.073 -0.753 RESID 243 (N): CA 53.080 53.080 51.632 1.448 RESID 243 (N): CB 38.850 38.850 38.759 0.091 RESID 243 (N): H 7.960 7.960 8.278 -0.318 RESID 244 (A): N 132.250 132.250 130.842 1.408 RESID 244 (A): C 181.580 181.580 178.661 2.919 RESID 244 (A): CA 55.770 55.770 55.316 0.455 RESID 244 (A): CB 19.030 19.030 18.816 0.214 RESID 244 (A): H 12.110 12.110 8.643 3.467 RESID 245 (A): N 125.780 125.780 121.476 4.304 RESID 245 (A): HA 3.870 3.870 3.916 -0.046 RESID 245 (A): C 180.640 180.640 179.252 1.388 RESID 245 (A): CA 55.660 55.660 55.186 0.474 RESID 245 (A): CB 17.840 17.840 18.206 -0.365 RESID 245 (A): H 10.240 10.240 8.036 2.204 RESID 246 (K): N 119.810 119.810 119.132 0.678 RESID 246 (K): HA 3.830 3.830 4.097 -0.267 RESID 246 (K): C 180.500 180.500 178.409 2.091 RESID 246 (K): CA 59.900 59.900 59.228 0.672 RESID 246 (K): CB 31.320 31.320 32.473 -1.153 RESID 246 (K): H 8.470 8.470 8.200 0.270 RESID 247 (W): N 121.170 121.170 121.713 -0.543 RESID 247 (W): HA 4.620 4.620 4.419 0.201 RESID 247 (W): C 176.510 176.510 177.952 -1.442 RESID 247 (W): CA 59.820 59.820 59.655 0.165 RESID 247 (W): CB 29.570 29.570 29.742 -0.172 RESID 247 (W): H 8.330 8.330 8.219 0.111 RESID 248 (A): N 119.130 119.130 120.650 -1.520 RESID 248 (A): HA 4.540 4.540 3.810 0.730 RESID 248 (A): C 182.110 182.110 179.892 2.218 RESID 248 (A): CA 54.190 54.190 55.346 -1.156 RESID 248 (A): CB 18.710 18.710 18.108 0.602 RESID 248 (A): H 7.990 7.990 8.474 -0.484 RESID 249 (K): N 116.000 116.000 119.201 -3.201 RESID 249 (K): HA 3.970 3.970 4.039 -0.069 RESID 249 (K): C 179.380 179.380 179.079 0.301 RESID 249 (K): CA 58.710 58.710 58.897 -0.187 RESID 249 (K): CB 32.510 32.510 32.153 0.357 RESID 249 (K): H 6.900 6.900 7.896 -0.996 RESID 250 (V): N 122.270 122.270 116.312 5.958 RESID 250 (V): HA 3.340 3.340 3.692 -0.352 RESID 250 (V): C 178.160 178.160 177.872 0.288 RESID 250 (V): CA 66.760 66.760 66.723 0.037 RESID 250 (V): CB 30.840 30.840 31.473 -0.633 RESID 250 (V): H 7.050 7.050 8.086 -1.036 RESID 251 (E): N 120.520 120.520 120.580 -0.060 RESID 251 (E): HA 3.180 3.180 3.880 -0.700 RESID 251 (E): C 179.480 179.480 178.938 0.542 RESID 251 (E): CA 60.690 60.690 59.183 1.507 RESID 251 (E): CB 28.070 28.070 28.672 -0.602 RESID 251 (E): H 8.020 8.020 8.496 -0.476 RESID 252 (G): N 102.930 102.930 107.063 -4.133 RESID 252 (G): C 176.920 176.920 176.577 0.343 RESID 252 (G): CA 47.410 47.410 47.139 0.271 RESID 252 (G): H 7.830 7.830 8.086 -0.256 RESID 253 (M): N 123.200 123.200 121.667 1.533 RESID 253 (M): HA 4.250 4.250 4.120 0.130 RESID 253 (M): C 179.370 179.370 178.533 0.837 RESID 253 (M): CA 59.300 59.300 59.221 0.079 RESID 253 (M): CB 33.930 33.930 32.589 1.341 RESID 253 (M): H 7.890 7.890 7.954 -0.064 RESID 254 (I): N 120.150 120.150 120.362 -0.212 RESID 254 (I): HA 3.560 3.560 3.694 -0.134 RESID 254 (I): C 177.250 177.250 178.093 -0.843 RESID 254 (I): CA 66.520 66.520 65.767 0.753 RESID 254 (I): CB 38.290 38.290 37.695 0.595 RESID 254 (I): H 8.260 8.260 8.425 -0.165 RESID 255 (H): N 119.810 119.810 119.082 0.728 RESID 255 (H): HA 4.000 4.000 4.217 -0.217 RESID 255 (H): C 176.460 176.460 177.386 -0.926 RESID 255 (H): CA 60.330 60.330 59.785 0.545 RESID 255 (H): CB 31.630 31.630 29.836 1.794 RESID 255 (H): H 8.900 8.900 8.687 0.213 RESID 256 (G): N 103.160 103.160 106.483 -3.323 RESID 256 (G): C 176.320 176.320 175.434 0.886 RESID 256 (G): CA 46.890 46.890 46.561 0.329 RESID 256 (G): H 8.030 8.030 8.147 -0.117 RESID 257 (K): N 119.510 119.510 119.090 0.420 RESID 257 (K): HA 4.000 4.000 4.157 -0.157 RESID 257 (K): C 178.660 178.660 178.965 -0.305 RESID 257 (K): CA 56.490 56.490 56.279 0.211 RESID 257 (K): CB 31.550 31.550 31.825 -0.275 RESID 257 (K): H 7.120 7.120 7.503 -0.383 RESID 258 (L): N 120.570 120.570 121.378 -0.808 RESID 258 (L): HA 3.930 3.930 3.898 0.032 RESID 258 (L): C 177.230 177.230 176.934 0.296 RESID 258 (L): CA 57.520 57.520 57.421 0.099 RESID 258 (L): CB 42.970 42.970 42.082 0.888 RESID 258 (L): H 8.060 8.060 8.156 -0.096 RESID 259 (E): N 114.590 114.590 114.113 0.477 RESID 259 (E): HA 4.280 4.280 4.075 0.205 RESID 259 (E): C 176.230 176.230 176.800 -0.570 RESID 259 (E): CA 55.340 55.340 56.194 -0.854 RESID 259 (E): CB 29.330 29.330 29.202 0.128 RESID 259 (E): H 7.330 7.330 7.619 -0.289 RESID 260 (S): N 115.240 115.240 116.743 -1.503 RESID 260 (S): HA 4.490 4.490 4.274 0.216 RESID 260 (S): C 173.770 173.770 175.342 -1.572 RESID 260 (S): CA 58.350 58.350 58.085 0.265 RESID 260 (S): CB 65.090 65.090 64.414 0.676 RESID 260 (S): H 7.130 7.130 7.438 -0.308 RESID 261 (S): C 174.600 174.600 175.380 -0.780 RESID 261 (S): CA 59.980 59.980 59.950 0.030 RESID 261 (S): CB 63.750 63.750 63.151 0.599 RESID 262 (E): N 121.800 121.800 122.488 -0.688 RESID 262 (E): HA 4.470 4.470 4.401 0.069 RESID 262 (E): C 174.650 174.650 174.800 -0.150 RESID 262 (E): CA 55.620 55.620 55.911 -0.291 RESID 262 (E): CB 30.210 30.210 30.261 -0.051 RESID 262 (E): H 7.840 7.840 7.974 -0.134 RESID 263 (V): N 124.080 124.080 126.255 -2.175 RESID 263 (V): HA 4.250 4.250 4.491 -0.241 RESID 263 (V): C 174.460 174.460 173.589 0.871 RESID 263 (V): CA 59.820 59.820 58.028 1.792 RESID 263 (V): CB 33.620 33.620 33.677 -0.057 RESID 263 (V): H 8.020 8.020 7.995 0.025 RESID 264 (P): HA 4.520 4.520 4.449 0.071 RESID 266 (N): C 176.490 176.490 177.363 -0.873 RESID 266 (N): CA 54.780 54.780 55.907 -1.127 RESID 266 (N): CB 38.060 38.060 37.973 0.087 RESID 267 (L): N 120.680 120.680 120.690 -0.010 RESID 267 (L): HA 4.010 4.010 3.773 0.237 RESID 267 (L): C 178.050 178.050 178.200 -0.150 RESID 267 (L): CA 58.830 58.830 58.197 0.633 RESID 267 (L): CB 42.340 42.340 41.736 0.604 RESID 267 (L): H 7.660 7.660 7.909 -0.249 RESID 268 (K): N 116.740 116.740 119.035 -2.295 RESID 268 (K): HA 3.730 3.730 3.935 -0.205 RESID 268 (K): C 178.520 178.520 178.681 -0.161 RESID 268 (K): CA 61.800 61.800 59.530 2.270 RESID 268 (K): CB 32.110 32.110 32.401 -0.291 RESID 268 (K): H 8.280 8.280 8.422 -0.142 RESID 269 (A): N 121.270 121.270 122.663 -1.393 RESID 269 (A): HA 4.240 4.240 4.090 0.150 RESID 269 (A): C 180.890 180.890 179.885 1.005 RESID 269 (A): CA 55.180 55.180 55.108 0.072 RESID 269 (A): CB 18.470 18.470 18.106 0.364 RESID 269 (A): H 7.710 7.710 7.989 -0.279 RESID 270 (L): N 119.980 119.980 119.227 0.753 RESID 270 (L): HA 4.090 4.090 3.873 0.217 RESID 270 (L): C 179.330 179.330 179.393 -0.063 RESID 270 (L): CA 58.070 58.070 57.647 0.423 RESID 270 (L): CB 42.420 42.420 41.130 1.290 RESID 270 (L): H 7.750 7.750 8.348 -0.598 RESID 271 (V): N 118.450 118.450 119.763 -1.313 RESID 271 (V): HA 3.830 3.830 3.932 -0.102 RESID 271 (V): C 177.110 177.110 178.100 -0.990 RESID 271 (V): CA 67.710 67.710 66.632 1.078 RESID 271 (V): CB 31.710 31.710 30.733 0.977 RESID 271 (V): H 8.560 8.560 8.453 0.107 RESID 272 (A): N 122.560 122.560 121.846 0.714 RESID 272 (A): HA 3.880 3.880 4.011 -0.131 RESID 272 (A): C 178.700 178.700 179.848 -1.148 RESID 272 (A): CA 56.130 56.130 55.630 0.500 RESID 272 (A): CB 18.390 18.390 18.209 0.181 RESID 272 (A): H 8.120 8.120 8.661 -0.541 RESID 273 (E): N 117.290 117.290 119.296 -2.006 RESID 273 (E): HA 3.990 3.990 4.115 -0.125 RESID 273 (E): C 178.630 178.630 179.032 -0.402 RESID 273 (E): CA 60.140 60.140 59.084 1.056 RESID 273 (E): CB 29.970 29.970 29.609 0.361 RESID 273 (E): H 7.670 7.670 8.085 -0.415 RESID 274 (L): N 120.450 120.450 122.364 -1.914 RESID 274 (L): HA 4.000 4.000 4.036 -0.036 RESID 274 (L): C 178.400 178.400 178.362 0.038 RESID 274 (L): CA 58.910 58.910 57.716 1.194 RESID 274 (L): CB 43.530 43.530 41.557 1.973 RESID 274 (L): H 8.420 8.420 8.346 0.074 RESID 275 (I): N 117.580 117.580 120.204 -2.624 RESID 275 (I): HA 3.530 3.530 3.530 -0.000 RESID 275 (I): C 178.850 178.850 178.041 0.809 RESID 275 (I): CA 66.080 66.080 66.112 -0.032 RESID 275 (I): CB 38.770 38.770 37.621 1.149 RESID 275 (I): H 8.700 8.700 8.840 -0.140 RESID 276 (E): N 119.100 119.100 119.261 -0.161 RESID 276 (E): HA 4.000 4.000 3.958 0.042 RESID 276 (E): C 178.540 178.540 179.004 -0.464 RESID 276 (E): CA 60.450 60.450 59.435 1.015 RESID 276 (E): CB 30.520 30.520 29.413 1.107 RESID 276 (E): H 7.950 7.950 8.270 -0.320 RESID 277 (L): N 120.590 120.590 120.618 -0.028 RESID 277 (L): HA 4.220 4.220 4.099 0.121 RESID 277 (L): C 179.520 179.520 178.756 0.764 RESID 277 (L): CA 58.350 58.350 58.039 0.311 RESID 277 (L): CB 43.290 43.290 41.428 1.862 RESID 277 (L): H 8.550 8.550 8.304 0.246 RESID 278 (R): N 116.470 116.470 119.353 -2.883 RESID 278 (R): HA 3.740 3.740 3.954 -0.214 RESID 278 (R): C 179.190 179.190 178.846 0.344 RESID 278 (R): CA 61.680 61.680 60.123 1.557 RESID 278 (R): CB 31.400 31.400 30.441 0.959 RESID 278 (R): H 8.590 8.590 8.775 -0.185 RESID 279 (A): N 120.470 120.470 121.400 -0.930 RESID 279 (A): HA 3.910 3.910 4.106 -0.196 RESID 279 (A): C 181.350 181.350 179.926 1.424 RESID 279 (A): CA 55.700 55.700 55.130 0.570 RESID 279 (A): CB 17.280 17.280 18.558 -1.278 RESID 279 (A): H 8.050 8.050 8.474 -0.424 RESID 280 (Q): N 120.070 120.070 118.031 2.039 RESID 280 (Q): HA 4.020 4.020 4.073 -0.053 RESID 280 (Q): C 179.490 179.490 178.507 0.983 RESID 280 (Q): CA 59.300 59.300 58.372 0.928 RESID 280 (Q): CB 29.180 29.180 28.847 0.333 RESID 280 (Q): H 8.300 8.300 8.003 0.297 RESID 281 (M): N 119.810 119.810 121.450 -1.640 RESID 281 (M): HA 3.730 3.730 4.199 -0.469 RESID 281 (M): C 177.490 177.490 178.043 -0.553 RESID 281 (M): CA 60.690 60.690 58.354 2.336 RESID 281 (M): CB 33.930 33.930 32.603 1.327 RESID 281 (M): H 8.420 8.420 8.540 -0.120 RESID 282 (M): N 114.000 114.000 117.595 -3.595 RESID 282 (M): HA 3.880 3.880 4.060 -0.180 RESID 282 (M): C 177.650 177.650 178.076 -0.426 RESID 282 (M): CA 58.670 58.670 58.999 -0.329 RESID 282 (M): CB 33.300 33.300 32.476 0.824 RESID 282 (M): H 7.890 7.890 8.225 -0.335 RESID 283 (A): N 119.970 119.970 123.194 -3.224 RESID 283 (A): HA 4.140 4.140 4.102 0.038 RESID 283 (A): C 180.580 180.580 178.945 1.635 RESID 283 (A): CA 54.110 54.110 55.277 -1.167 RESID 283 (A): CB 17.680 17.680 18.401 -0.721 RESID 283 (A): H 7.580 7.580 8.147 -0.567 RESID 284 (L): N 120.920 120.920 115.088 5.832 RESID 284 (L): HA 3.960 3.960 4.311 -0.351 RESID 284 (L): C 177.910 177.910 179.345 -1.435 RESID 284 (L): CA 57.920 57.920 57.520 0.399 RESID 284 (L): CB 42.500 42.500 41.764 0.736 RESID 284 (L): H 7.460 7.460 7.780 -0.320 RESID 285 (L): N 116.470 116.470 121.485 -5.015 RESID 285 (L): HA 3.680 3.680 3.759 -0.079 RESID 285 (L): C 178.310 178.310 177.968 0.342 RESID 285 (L): CA 57.440 57.440 57.676 -0.236 RESID 285 (L): CB 43.050 43.050 41.264 1.786 RESID 285 (L): H 6.980 6.980 8.098 -1.118 RESID 286 (Y): N 111.080 111.080 113.856 -2.776 RESID 286 (Y): HA 4.900 4.900 4.525 0.375 RESID 286 (Y): C 176.090 176.090 175.675 0.415 RESID 286 (Y): CA 56.050 56.050 57.467 -1.417 RESID 286 (Y): CB 40.910 40.910 37.666 3.244 RESID 286 (Y): H 7.660 7.660 8.078 -0.418 RESID 287 (G): N 108.260 108.260 109.491 -1.231 RESID 287 (G): CA 44.320 44.320 43.321 0.999 RESID 287 (G): H 7.750 7.750 7.654 0.096 RESID 289 (I): HA 3.490 3.490 3.957 -0.467 RESID 289 (I): CA 63.580 63.580 61.181 2.399 RESID 289 (I): CB 38.280 38.280 37.751 0.529 RESID 290 (G): CA 45.740 45.740 45.543 0.197 N HA C CA CB H RESID 71 (T): -4.278 0.003 1.306 -0.158 1.454 -0.564 RESID 72 (L): -2.098 ----- 0.218 -0.149 0.242 0.371 RESID 73 (D): -1.610 -0.052 0.832 0.391 0.309 -0.428 RESID 74 (V): 2.344 -0.007 0.779 0.706 0.575 -0.128 RESID 75 (L): 0.193 0.098 -0.237 -0.239 1.763 -0.440 RESID 76 (R): -1.444 -0.128 -0.857 1.932 0.976 -0.096 RESID 77 (G): -3.465 ----- -0.044 0.173 ----- -0.960 RESID 78 (E): -2.694 0.155 -0.085 -0.204 1.809 -0.167 RESID 79 (L): -4.875 0.591 0.565 -1.560 3.410 -0.249 RESID 80 (R): 1.140 -0.252 -0.335 2.905 1.951 -0.604 RESID 81 (G): 0.985 ----- -3.213 0.959 ----- 0.402 RESID 82 (Q): ----- ----- 0.622 -0.319 0.830 ----- RESID 83 (R): 0.125 -0.101 -1.171 0.620 -0.007 -1.143 RESID 84 (E): -2.109 -0.224 -0.081 1.505 0.047 -0.196 RESID 85 (A): 0.158 -0.018 0.629 0.656 -0.385 0.327 RESID 86 (F): -1.047 -0.189 -0.299 -0.187 0.205 -0.831 RESID 87 (L): -2.194 0.108 0.447 -0.507 0.206 -0.868 RESID 88 (S): -1.934 0.020 -1.209 0.459 ----- -0.257 RESID 89 (E): -0.935 -0.034 -0.074 -0.004 -0.117 -0.405 RESID 90 (I): 0.026 -0.231 -1.224 0.596 -0.215 -0.689 RESID 91 (I): -3.675 -0.477 -0.175 3.135 0.638 -0.728 RESID 92 (K): -4.132 -0.056 -0.916 -1.183 0.577 -0.814 RESID 93 (S): 0.138 0.018 0.378 -1.562 0.959 -0.159 RESID 94 (D): -0.654 0.170 0.465 1.270 0.997 -0.216 RESID 95 (G): 0.604 ----- -0.959 -0.738 ----- 0.482 RESID 97 (F): ----- 0.712 -0.355 -0.231 1.266 ----- RESID 98 (T): -0.825 0.557 1.921 0.579 0.946 0.799 RESID 99 (I): -2.440 0.062 -0.847 -3.343 -1.041 1.066 RESID 100 (L): 1.630 -0.102 1.553 0.113 -0.187 -0.937 RESID 101 (Q): 1.927 -0.136 ----- 1.115 3.362 0.169 RESID 102 (L): ----- ----- -0.229 0.358 -0.331 ----- RESID 103 (V): 2.960 -0.344 0.050 0.358 1.505 0.390 RESID 104 (G): 1.015 ----- -0.699 1.059 ----- -0.174 RESID 105 (Y): -1.504 -0.410 -0.710 3.518 -0.457 0.113 RESID 106 (L): -1.319 -0.082 0.007 0.642 1.065 -0.593 RESID 107 (R): -2.084 -0.693 0.920 0.409 1.389 0.416 RESID 108 (V): 2.178 -0.155 0.275 1.012 -1.275 0.480 RESID 109 (V): -6.566 0.731 -1.889 -3.162 -1.490 -0.017 RESID 110 (D): 3.772 0.293 -0.928 2.686 4.454 -1.035 RESID 111 (T): -9.137 1.093 -1.640 -5.125 1.004 -1.641 RESID 112 (D): -3.124 -0.498 0.932 0.481 -1.641 1.074 RESID 113 (L): 2.652 -0.126 2.981 -0.345 -0.988 1.773 RESID 114 (L): -1.768 0.112 1.704 0.169 -0.834 0.449 RESID 115 (L): 1.749 -0.317 -2.325 1.322 3.267 0.398 RESID 116 (K): -2.217 -0.123 0.610 0.367 -0.654 -0.154 RESID 117 (V): 0.397 -0.426 -0.572 1.927 -0.447 0.081 RESID 118 (D): 5.337 -0.245 0.196 0.668 0.961 0.354 RESID 119 (S): 1.715 -0.109 1.442 0.357 0.217 -0.273 RESID 120 (T): 1.405 -0.018 1.068 0.663 -0.107 0.495 RESID 121 (K): -0.389 -0.014 -0.022 0.513 2.444 -1.011 RESID 122 (V): -0.018 -0.400 2.284 2.829 0.936 -0.328 RESID 123 (D): 1.888 0.133 0.258 -0.042 1.154 0.236 RESID 124 (E): 0.369 -0.062 0.859 0.828 0.518 0.187 RESID 125 (A): -2.193 -0.205 -0.795 0.329 1.630 0.072 RESID 126 (G): 0.023 ----- -0.208 0.463 ----- -0.203 RESID 127 (K): -1.178 -0.023 1.620 0.827 0.636 -0.305 RESID 128 (K): -0.386 0.040 0.993 -0.699 -0.247 -0.658 RESID 129 (V): 0.153 -0.001 -0.305 0.240 0.321 -0.096 RESID 130 (K): -0.034 -0.223 -0.134 0.335 1.411 0.462 RESID 131 (A): -2.627 0.174 1.096 0.055 0.264 -0.416 RESID 132 (Y): 0.012 0.267 -1.273 -0.235 -0.015 -0.110 RESID 133 (L): -1.638 0.191 -0.773 -0.263 -1.112 -0.168 RESID 134 (E): -0.289 -0.216 1.466 0.810 0.561 -0.309 RESID 135 (K): 2.751 -0.057 0.394 0.828 -0.166 0.088 RESID 136 (I): -1.310 0.316 -1.155 0.731 -0.579 -0.094 RESID 137 (G): -2.118 ----- 0.476 0.922 ----- -0.564 RESID 138 (I): 3.835 -0.018 -0.972 0.206 -0.296 0.308 RESID 139 (R): -2.490 0.090 0.103 0.154 1.195 0.214 RESID 140 (G): -3.800 ----- -0.187 0.464 ----- 0.019 RESID 141 (D): ----- -0.016 -1.416 0.168 -0.695 ----- RESID 142 (S): -1.017 0.062 -0.435 0.133 2.573 -0.333 RESID 143 (V): -0.082 -0.098 -0.886 1.492 -0.462 0.603 RESID 144 (E): 0.608 -0.425 -1.437 4.138 -0.706 1.648 RESID 145 (A): -3.521 0.037 0.730 0.524 1.221 0.513 RESID 146 (A): -1.895 0.130 -0.219 0.030 0.083 -0.221 RESID 147 (L): 2.486 -0.209 0.452 0.553 1.212 0.146 RESID 148 (D): 1.263 0.263 0.849 0.315 -0.241 0.334 RESID 149 (N): 0.230 0.091 0.298 -0.011 0.185 -0.244 RESID 150 (L): -0.466 0.221 -1.221 0.834 0.170 -0.079 RESID 151 (M): -2.111 0.550 1.037 -0.445 -0.432 0.689 RESID 152 (I): -0.206 0.200 0.391 0.144 1.166 -0.204 RESID 153 (K): -0.002 0.181 0.210 1.234 1.625 -0.660 RESID 154 (V): -0.340 -0.037 0.141 0.964 1.517 0.663 RESID 155 (Y): -0.065 0.042 -0.074 2.915 0.992 0.211 RESID 156 (E): -1.462 0.065 0.674 -0.571 0.664 -0.382 RESID 157 (I): 2.175 0.142 -0.565 -0.455 0.858 -0.173 RESID 158 (T): -1.462 -0.081 0.073 -1.001 0.450 -0.525 RESID 159 (K): 0.774 -0.145 0.120 2.358 -0.303 -0.150 RESID 160 (G): -1.049 ----- -0.809 0.560 ----- 0.081 RESID 161 (T): -4.910 -0.032 1.254 -0.582 2.555 0.220 RESID 162 (V): -1.803 -0.078 -0.726 1.079 0.677 0.227 RESID 163 (E): -3.057 0.322 2.160 -0.330 2.002 -0.644 RESID 164 (S): -3.477 -0.285 2.754 0.057 -0.315 -0.198 RESID 165 (S): ----- ----- 1.146 -0.238 -0.078 ----- RESID 166 (A): -0.554 -0.226 0.231 0.078 -0.176 -0.476 RESID 167 (Q): 0.024 -0.148 1.458 0.788 -1.248 0.583 RESID 168 (G): -2.436 ----- -0.286 0.336 ----- -0.482 RESID 169 (T): -0.174 -0.001 1.173 1.501 0.366 -0.024 RESID 170 (D): 2.393 0.019 0.906 1.769 0.740 0.345 RESID 171 (S): 1.366 -0.237 -0.286 1.415 -0.636 0.411 RESID 172 (E): 2.103 0.013 0.574 0.082 0.173 -0.143 RESID 173 (E): 0.430 -0.061 -0.087 1.120 0.424 0.718 RESID 174 (L): 2.213 0.081 -0.701 0.903 0.118 0.455 RESID 175 (K): -1.541 -0.112 -0.530 1.072 0.168 -0.263 RESID 176 (T): -2.561 -0.179 0.128 0.372 1.065 -0.348 RESID 177 (L): 1.535 -0.280 -0.296 -0.101 0.830 -0.347 RESID 178 (L): -2.124 0.091 0.268 0.683 0.965 0.736 RESID 179 (L): -1.392 -0.005 0.310 0.549 1.355 -0.656 RESID 180 (K): 1.122 -0.014 -0.473 0.548 0.068 -0.705 RESID 181 (F): -1.173 0.495 0.521 -3.710 -0.272 0.479 RESID 182 (S): -2.130 -0.235 0.097 -0.667 0.632 0.030 RESID 183 (E): -0.123 0.110 1.230 0.056 0.392 -0.427 RESID 184 (D): 0.914 0.098 1.238 0.171 0.045 0.453 RESID 185 (L): 0.300 0.165 0.644 0.106 0.610 -0.053 RESID 186 (K): 0.402 0.297 0.016 -0.117 0.165 -0.160 RESID 187 (A): -1.180 0.139 0.622 -0.164 0.386 -0.242 RESID 188 (E): 0.178 0.182 -0.782 -0.460 0.425 -0.433 RESID 189 (Q): -0.906 0.064 0.959 1.591 0.918 -0.119 RESID 190 (E): -2.240 0.077 -0.794 -0.039 0.812 -0.191 RESID 191 (L): -1.682 0.200 -0.270 -1.050 0.996 -0.686 RESID 192 (H): -3.518 0.683 -1.412 -3.701 0.961 -0.818 RESID 193 (S): 0.392 0.300 ----- -1.792 1.579 -0.010 RESID 194 (E): ----- ----- -1.787 -0.778 0.777 ----- RESID 195 (A): 0.698 0.347 -0.265 -0.563 0.957 -0.298 RESID 196 (K): 3.274 -0.040 0.584 2.156 -0.105 0.179 RESID 197 (G): 0.615 ----- 0.189 1.169 ----- 0.643 RESID 198 (G): -0.407 ----- -0.605 -0.063 ----- -0.577 RESID 199 (E): 0.088 0.004 0.267 0.880 0.776 -0.117 RESID 200 (A): -0.636 0.021 0.163 -0.023 -0.071 0.465 RESID 201 (L): 0.115 -0.048 -0.322 -0.042 1.438 -0.527 RESID 202 (L): 0.503 -0.025 0.037 0.659 0.242 -0.359 RESID 203 (S): -1.423 0.080 0.623 -0.627 0.036 -0.043 RESID 204 (S): -1.043 -0.161 0.998 0.300 0.478 -0.415 RESID 205 (M): -0.668 0.085 -1.169 0.508 0.988 -0.579 RESID 206 (K): 3.456 -0.194 -0.765 0.330 0.022 0.651 RESID 207 (T): -0.337 0.003 -0.174 0.513 0.694 -0.211 RESID 208 (Q): 1.058 0.099 0.352 -0.255 0.129 -1.012 RESID 209 (H): 3.156 -0.514 -0.928 1.577 -1.085 0.696 RESID 210 (D): 0.057 -0.042 1.295 -0.055 -0.264 0.431 RESID 211 (E): -1.352 -0.071 0.115 -0.056 -0.228 -0.328 RESID 212 (L): 1.980 0.030 0.007 0.290 0.178 -0.127 RESID 213 (L): 0.091 0.412 0.522 1.064 0.022 -0.047 RESID 214 (K): -3.192 -0.148 1.156 1.161 0.447 -0.692 RESID 215 (K): 0.763 -0.004 1.098 0.772 0.680 -0.124 RESID 216 (F): -0.697 -0.130 0.339 0.878 1.380 -0.431 RESID 217 (A): -2.762 -0.117 -0.884 -0.075 -0.778 -0.332 RESID 218 (A): -1.893 0.075 -0.235 -0.542 0.365 -0.454 RESID 219 (L): -1.575 0.042 0.702 0.318 0.069 -0.606 RESID 220 (T): -5.068 -0.154 0.389 -0.279 1.317 0.081 RESID 221 (P): ----- 0.005 0.788 0.538 1.677 ----- RESID 222 (T): 5.578 -0.178 -0.059 2.899 0.444 0.297 RESID 223 (F): -0.247 0.171 -2.232 -0.210 0.967 1.013 RESID 224 (L): 1.840 0.233 -1.654 0.229 3.378 0.107 RESID 225 (T): 0.299 0.295 1.445 -1.376 3.058 1.108 RESID 226 (S): -4.223 ----- 1.628 -0.583 2.095 0.341 RESID 227 (E): -0.067 0.150 0.486 0.845 0.011 -0.517 RESID 228 (D): -2.316 0.143 0.048 0.813 2.445 -0.610 RESID 229 (I): -4.653 0.138 -4.511 -1.165 0.218 -0.465 RESID 230 (S): -1.913 0.868 2.154 0.013 4.200 -0.762 RESID 231 (G): ----- ----- 0.277 0.650 ----- ----- RESID 232 (Y): -3.787 0.022 -0.993 0.142 -0.185 0.061 RESID 233 (L): -2.192 0.104 -1.039 1.020 -0.554 0.101 RESID 234 (T): 2.543 0.601 -0.879 -0.319 1.220 0.278 RESID 235 (V): 1.739 -0.113 -1.846 1.222 5.024 -0.284 RESID 236 (P): ----- -0.213 -1.726 0.805 -0.484 ----- RESID 237 (E): -5.333 0.439 -1.357 -1.342 2.219 -0.208 RESID 238 (Y): -1.589 -0.280 1.319 2.848 -0.478 0.182 RESID 239 (G): -0.256 ----- 0.434 0.838 ----- 0.157 RESID 240 (A): -1.303 -0.599 -2.393 1.035 0.610 -0.940 RESID 241 (P): ----- 1.877 1.679 -0.504 2.472 ----- RESID 242 (M): -10.599 -0.029 -1.150 1.321 -0.669 0.463 RESID 243 (N): -4.387 0.239 -0.753 1.448 0.091 -0.318 RESID 244 (A): 1.408 ----- 2.919 0.455 0.214 3.467 RESID 245 (A): 4.304 -0.046 1.388 0.474 -0.365 2.204 RESID 246 (K): 0.678 -0.267 2.091 0.672 -1.153 0.270 RESID 247 (W): -0.543 0.201 -1.442 0.165 -0.172 0.111 RESID 248 (A): -1.520 0.730 2.218 -1.156 0.602 -0.484 RESID 249 (K): -3.201 -0.069 0.301 -0.187 0.357 -0.996 RESID 250 (V): 5.958 -0.352 0.288 0.037 -0.633 -1.036 RESID 251 (E): -0.060 -0.700 0.542 1.507 -0.602 -0.476 RESID 252 (G): -4.133 ----- 0.343 0.271 ----- -0.256 RESID 253 (M): 1.533 0.130 0.837 0.079 1.341 -0.064 RESID 254 (I): -0.212 -0.134 -0.843 0.753 0.595 -0.165 RESID 255 (H): 0.728 -0.217 -0.926 0.545 1.794 0.213 RESID 256 (G): -3.323 ----- 0.886 0.329 ----- -0.117 RESID 257 (K): 0.420 -0.157 -0.305 0.211 -0.275 -0.383 RESID 258 (L): -0.808 0.032 0.296 0.099 0.888 -0.096 RESID 259 (E): 0.477 0.205 -0.570 -0.854 0.128 -0.289 RESID 260 (S): -1.503 0.216 -1.572 0.265 0.676 -0.308 RESID 261 (S): ----- ----- -0.780 0.030 0.599 ----- RESID 262 (E): -0.688 0.069 -0.150 -0.291 -0.051 -0.134 RESID 263 (V): -2.175 -0.241 0.871 1.792 -0.057 0.025 RESID 264 (P): ----- 0.071 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.873 -1.127 0.087 ----- RESID 267 (L): -0.010 0.237 -0.150 0.633 0.604 -0.249 RESID 268 (K): -2.295 -0.205 -0.161 2.270 -0.291 -0.142 RESID 269 (A): -1.393 0.150 1.005 0.072 0.364 -0.279 RESID 270 (L): 0.753 0.217 -0.063 0.423 1.290 -0.598 RESID 271 (V): -1.313 -0.102 -0.990 1.078 0.977 0.107 RESID 272 (A): 0.714 -0.131 -1.148 0.500 0.181 -0.541 RESID 273 (E): -2.006 -0.125 -0.402 1.056 0.361 -0.415 RESID 274 (L): -1.914 -0.036 0.038 1.194 1.973 0.074 RESID 275 (I): -2.624 -0.000 0.809 -0.032 1.149 -0.140 RESID 276 (E): -0.161 0.042 -0.464 1.015 1.107 -0.320 RESID 277 (L): -0.028 0.121 0.764 0.311 1.862 0.246 RESID 278 (R): -2.883 -0.214 0.344 1.557 0.959 -0.185 RESID 279 (A): -0.930 -0.196 1.424 0.570 -1.278 -0.424 RESID 280 (Q): 2.039 -0.053 0.983 0.928 0.333 0.297 RESID 281 (M): -1.640 -0.469 -0.553 2.336 1.327 -0.120 RESID 282 (M): -3.595 -0.180 -0.426 -0.329 0.824 -0.335 RESID 283 (A): -3.224 0.038 1.635 -1.167 -0.721 -0.567 RESID 284 (L): 5.832 -0.351 -1.435 0.399 0.736 -0.320 RESID 285 (L): -5.015 -0.079 0.342 -0.236 1.786 -1.118 RESID 286 (Y): -2.776 0.375 0.415 -1.417 3.244 -0.418 RESID 287 (G): -1.231 ----- ----- 0.999 ----- 0.096 RESID 289 (I): ----- -0.467 ----- 2.399 0.529 ----- RESID 290 (G): ----- ----- ----- 0.197 ----- ----- DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 203 Average Difference: 0.667 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 222 Average Difference: -0.003 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 212 Average Difference: -0.054 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 217 Average Difference: -0.362 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 199 Average Difference: -0.600 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 203 Average Difference: 0.081 +/- 0.580 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 121.167 5.433 RESID 70 (K): HA 4.360 4.360 4.861 -0.501 RESID 70 (K): C 176.000 176.000 174.651 1.349 RESID 70 (K): CA 56.450 56.450 55.945 0.505 RESID 70 (K): CB 33.850 33.850 34.061 -0.211 RESID 70 (K): H 8.530 8.530 8.341 0.189 RESID 71 (T): N 111.030 111.030 114.502 -3.472 RESID 71 (T): HA 4.400 4.400 4.449 -0.049 RESID 71 (T): C 175.650 175.650 174.555 1.095 RESID 71 (T): CA 60.610 60.610 60.423 0.187 RESID 71 (T): CB 71.520 71.520 69.838 1.682 RESID 71 (T): H 7.390 7.390 8.115 -0.725 RESID 72 (L): N 121.560 121.560 121.807 -0.247 RESID 72 (L): C 177.870 177.870 178.080 -0.210 RESID 72 (L): CA 58.480 58.480 59.479 -0.999 RESID 72 (L): CB 42.180 42.180 41.736 0.444 RESID 72 (L): H 8.980 8.980 8.505 0.475 RESID 73 (D): N 115.530 115.530 117.763 -2.233 RESID 73 (D): HA 4.330 4.330 4.365 -0.035 RESID 73 (D): C 179.290 179.290 178.353 0.937 RESID 73 (D): CA 57.840 57.840 57.380 0.460 RESID 73 (D): CB 40.830 40.830 40.557 0.273 RESID 73 (D): H 8.270 8.270 8.568 -0.298 RESID 74 (V): N 122.330 122.330 120.183 2.147 RESID 74 (V): HA 3.740 3.740 3.744 -0.004 RESID 74 (V): C 178.970 178.970 177.836 1.134 RESID 74 (V): CA 66.360 66.360 66.016 0.344 RESID 74 (V): CB 31.950 31.950 31.856 0.094 RESID 74 (V): H 7.400 7.400 7.404 -0.004 RESID 75 (L): N 121.360 121.360 120.473 0.887 RESID 75 (L): HA 4.030 4.030 3.907 0.123 RESID 75 (L): C 179.240 179.240 179.335 -0.095 RESID 75 (L): CA 58.230 58.230 58.369 -0.139 RESID 75 (L): CB 42.890 42.890 40.990 1.900 RESID 75 (L): H 8.300 8.300 8.601 -0.301 RESID 76 (R): N 117.230 117.230 118.569 -1.339 RESID 76 (R): HA 3.920 3.920 4.231 -0.311 RESID 76 (R): C 178.290 178.290 179.159 -0.869 RESID 76 (R): CA 60.770 60.770 59.633 1.137 RESID 76 (R): CB 30.210 30.210 29.820 0.390 RESID 76 (R): H 8.520 8.520 8.882 -0.362 RESID 77 (G): N 104.570 104.570 107.085 -2.515 RESID 77 (G): C 176.180 176.180 176.308 -0.128 RESID 77 (G): CA 47.170 47.170 46.788 0.382 RESID 77 (G): H 7.620 7.620 8.367 -0.747 RESID 78 (E): N 120.270 120.270 122.654 -2.384 RESID 78 (E): HA 4.270 4.270 4.182 0.088 RESID 78 (E): C 179.030 179.030 178.809 0.221 RESID 78 (E): CA 58.870 58.870 58.675 0.195 RESID 78 (E): CB 31.400 31.400 29.668 1.732 RESID 78 (E): H 8.100 8.100 8.122 -0.022 RESID 79 (L): N 116.000 116.000 121.802 -5.802 RESID 79 (L): HA 4.510 4.510 4.033 0.477 RESID 79 (L): C 179.630 179.630 178.547 1.083 RESID 79 (L): CA 56.690 56.690 58.134 -1.444 RESID 79 (L): CB 44.800 44.800 41.826 2.974 RESID 79 (L): H 8.230 8.230 8.414 -0.184 RESID 80 (R): N 120.020 120.020 118.834 1.186 RESID 80 (R): HA 3.750 3.750 4.007 -0.257 RESID 80 (R): C 178.490 178.490 178.698 -0.208 RESID 80 (R): CA 62.000 62.000 59.897 2.103 RESID 80 (R): CB 31.240 31.240 29.865 1.375 RESID 80 (R): H 8.210 8.210 8.667 -0.457 RESID 81 (G): N 108.090 108.090 107.790 0.300 RESID 81 (G): C 173.540 173.540 176.298 -2.758 RESID 81 (G): CA 48.000 48.000 47.076 0.924 RESID 81 (G): H 8.890 8.890 8.270 0.620 RESID 82 (Q): C 179.540 179.540 178.450 1.090 RESID 82 (Q): CA 58.710 58.710 59.176 -0.466 RESID 82 (Q): CB 29.100 29.100 28.516 0.584 RESID 83 (R): N 118.220 118.220 120.679 -2.459 RESID 83 (R): HA 3.950 3.950 3.980 -0.030 RESID 83 (R): C 177.710 177.710 178.614 -0.904 RESID 83 (R): CA 59.900 59.900 60.103 -0.203 RESID 83 (R): CB 29.650 29.650 30.214 -0.564 RESID 83 (R): H 7.320 7.320 8.268 -0.948 RESID 84 (E): N 118.810 118.810 119.487 -0.677 RESID 84 (E): HA 3.850 3.850 4.053 -0.203 RESID 84 (E): C 178.750 178.750 179.082 -0.332 RESID 84 (E): CA 61.010 61.010 59.750 1.260 RESID 84 (E): CB 29.410 29.410 29.076 0.334 RESID 84 (E): H 8.450 8.450 8.726 -0.276 RESID 85 (A): N 122.790 122.790 122.200 0.590 RESID 85 (A): HA 4.190 4.190 4.113 0.077 RESID 85 (A): C 180.360 180.360 179.476 0.884 RESID 85 (A): CA 55.460 55.460 55.162 0.298 RESID 85 (A): CB 18.080 18.080 18.530 -0.450 RESID 85 (A): H 8.420 8.420 8.382 0.038 RESID 86 (F): N 119.400 119.400 119.873 -0.473 RESID 86 (F): HA 4.290 4.290 4.287 0.003 RESID 86 (F): C 177.560 177.560 177.293 0.267 RESID 86 (F): CA 61.640 61.640 61.639 0.001 RESID 86 (F): CB 39.640 39.640 39.565 0.075 RESID 86 (F): H 7.490 7.490 8.291 -0.801 RESID 87 (L): N 117.470 117.470 120.449 -2.979 RESID 87 (L): HA 4.070 4.070 3.987 0.083 RESID 87 (L): C 178.880 178.880 178.658 0.222 RESID 87 (L): CA 57.960 57.960 58.344 -0.384 RESID 87 (L): CB 42.100 42.100 42.001 0.099 RESID 87 (L): H 8.010 8.010 8.975 -0.965 RESID 88 (S): N 113.770 113.770 114.619 -0.849 RESID 88 (S): HA 4.070 4.070 4.151 -0.081 RESID 88 (S): C 175.680 175.680 176.982 -1.302 RESID 88 (S): CA 63.070 63.070 62.179 0.891 RESID 88 (S): H 8.100 8.100 8.596 -0.496 RESID 89 (E): N 120.570 120.570 121.718 -1.148 RESID 89 (E): HA 3.970 3.970 4.039 -0.069 RESID 89 (E): C 178.940 178.940 179.141 -0.201 RESID 89 (E): CA 59.260 59.260 59.255 0.005 RESID 89 (E): CB 29.330 29.330 29.105 0.225 RESID 89 (E): H 7.400 7.400 7.957 -0.557 RESID 90 (I): N 119.350 119.350 119.236 0.114 RESID 90 (I): HA 3.690 3.690 3.985 -0.295 RESID 90 (I): C 177.230 177.230 178.141 -0.911 RESID 90 (I): CA 63.470 63.470 62.656 0.814 RESID 90 (I): CB 36.390 36.390 36.684 -0.294 RESID 90 (I): H 7.250 7.250 7.914 -0.664 RESID 91 (I): N 116.350 116.350 117.876 -1.526 RESID 91 (I): HA 3.400 3.400 3.791 -0.391 RESID 91 (I): C 176.690 176.690 176.710 -0.020 RESID 91 (I): CA 65.730 65.730 63.061 2.669 RESID 91 (I): CB 38.770 38.770 38.353 0.417 RESID 91 (I): H 7.860 7.860 8.227 -0.367 RESID 92 (K): N 116.000 116.000 118.006 -2.006 RESID 92 (K): HA 4.140 4.140 4.188 -0.048 RESID 92 (K): C 176.270 176.270 177.367 -1.097 RESID 92 (K): CA 57.480 57.480 57.823 -0.343 RESID 92 (K): CB 33.300 33.300 32.853 0.447 RESID 92 (K): H 7.170 7.170 7.982 -0.812 RESID 93 (S): N 114.650 114.650 114.022 0.628 RESID 93 (S): HA 4.550 4.550 4.468 0.082 RESID 93 (S): C 173.370 173.370 173.362 0.008 RESID 93 (S): CA 57.240 57.240 59.163 -1.923 RESID 93 (S): CB 65.650 65.650 64.615 1.035 RESID 93 (S): H 7.730 7.730 7.843 -0.113 RESID 94 (D): N 121.230 121.230 117.572 3.658 RESID 94 (D): HA 4.930 4.930 4.653 0.277 RESID 94 (D): C 176.560 176.560 175.205 1.355 RESID 94 (D): CA 54.510 54.510 55.391 -0.881 RESID 94 (D): CB 42.650 42.650 41.815 0.835 RESID 94 (D): H 8.280 8.280 8.496 -0.216 RESID 95 (G): N 109.310 109.310 108.926 0.384 RESID 95 (G): C 171.080 171.080 172.063 -0.983 RESID 95 (G): CA 42.770 42.770 44.112 -1.342 RESID 95 (G): H 8.160 8.160 7.864 0.296 RESID 97 (F): HA 5.140 5.140 4.930 0.210 RESID 97 (F): C 175.230 175.230 176.117 -0.887 RESID 97 (F): CA 56.490 56.490 56.065 0.425 RESID 97 (F): CB 41.620 41.620 42.570 -0.950 RESID 98 (T): N 112.600 112.600 113.263 -0.663 RESID 98 (T): HA 4.570 4.570 4.257 0.313 RESID 98 (T): C 176.690 176.690 174.943 1.747 RESID 98 (T): CA 60.290 60.290 59.545 0.745 RESID 98 (T): CB 71.600 71.600 71.179 0.421 RESID 98 (T): H 8.990 8.990 9.109 -0.119 RESID 99 (I): N 119.240 119.240 121.465 -2.225 RESID 99 (I): HA 3.820 3.820 3.537 0.283 RESID 99 (I): C 176.090 176.090 176.606 -0.516 RESID 99 (I): CA 60.140 60.140 63.067 -2.927 RESID 99 (I): CB 36.950 36.950 37.603 -0.653 RESID 99 (I): H 9.230 9.230 8.091 1.139 RESID 100 (L): N 119.660 119.660 120.263 -0.603 RESID 100 (L): HA 4.030 4.030 3.913 0.117 RESID 100 (L): C 181.050 181.050 178.729 2.321 RESID 100 (L): CA 57.560 57.560 58.175 -0.615 RESID 100 (L): CB 40.120 40.120 40.908 -0.788 RESID 100 (L): H 7.310 7.310 8.062 -0.752 RESID 101 (Q): N 121.450 121.450 118.301 3.149 RESID 101 (Q): HA 4.250 4.250 4.300 -0.050 RESID 101 (Q): CA 59.700 59.700 59.147 0.553 RESID 101 (Q): CB 31.790 31.790 28.624 3.166 RESID 101 (Q): H 7.790 7.790 7.740 0.050 RESID 102 (L): C 178.590 178.590 179.036 -0.446 RESID 102 (L): CA 58.630 58.630 57.924 0.706 RESID 102 (L): CB 41.310 41.310 41.593 -0.283 RESID 103 (V): N 118.520 118.520 118.498 0.022 RESID 103 (V): HA 3.420 3.420 3.706 -0.286 RESID 103 (V): C 177.930 177.930 178.335 -0.405 RESID 103 (V): CA 66.040 66.040 66.458 -0.418 RESID 103 (V): CB 31.630 31.630 30.928 0.702 RESID 103 (V): H 8.670 8.670 8.616 0.054 RESID 104 (G): N 109.430 109.430 108.304 1.126 RESID 104 (G): C 174.600 174.600 175.548 -0.948 RESID 104 (G): CA 48.040 48.040 47.215 0.825 RESID 104 (G): H 7.880 7.880 8.547 -0.667 RESID 105 (Y): N 122.270 122.270 124.195 -1.925 RESID 105 (Y): HA 3.880 3.880 4.423 -0.543 RESID 105 (Y): C 176.310 176.310 176.960 -0.650 RESID 105 (Y): CA 64.100 64.100 60.113 3.987 RESID 105 (Y): CB 38.370 38.370 38.676 -0.306 RESID 105 (Y): H 8.170 8.170 8.187 -0.017 RESID 106 (L): N 120.100 120.100 121.468 -1.368 RESID 106 (L): HA 3.740 3.740 3.774 -0.034 RESID 106 (L): C 178.280 178.280 178.076 0.204 RESID 106 (L): CA 58.630 58.630 58.483 0.147 RESID 106 (L): CB 42.730 42.730 41.780 0.950 RESID 106 (L): H 7.610 7.610 8.467 -0.857 RESID 107 (R): N 116.670 116.670 118.806 -2.136 RESID 107 (R): HA 3.680 3.680 3.923 -0.243 RESID 107 (R): C 179.480 179.480 178.391 1.089 RESID 107 (R): CA 59.580 59.580 58.481 1.099 RESID 107 (R): CB 31.240 31.240 29.234 2.006 RESID 107 (R): H 8.240 8.240 7.860 0.380 RESID 108 (V): N 121.970 121.970 119.280 2.690 RESID 108 (V): HA 3.400 3.400 3.655 -0.255 RESID 108 (V): C 178.440 178.440 178.436 0.004 RESID 108 (V): CA 67.950 67.950 66.438 1.512 RESID 108 (V): CB 30.440 30.440 31.275 -0.835 RESID 108 (V): H 8.200 8.200 7.890 0.310 RESID 109 (V): N 108.940 108.940 116.371 -7.431 RESID 109 (V): HA 4.240 4.240 3.390 0.850 RESID 109 (V): C 175.070 175.070 177.385 -2.315 RESID 109 (V): CA 62.590 62.590 66.247 -3.657 RESID 109 (V): CB 29.650 29.650 30.904 -1.254 RESID 109 (V): H 7.760 7.760 8.070 -0.310 RESID 110 (D): N 124.670 124.670 121.233 3.437 RESID 110 (D): HA 4.620 4.620 4.351 0.269 RESID 110 (D): C 177.310 177.310 178.727 -1.417 RESID 110 (D): CA 59.980 59.980 57.711 2.269 RESID 110 (D): CB 44.950 44.950 40.284 4.666 RESID 110 (D): H 7.360 7.360 8.573 -1.213 RESID 111 (T): N 102.340 102.340 113.199 -10.859 RESID 111 (T): HA 5.100 5.100 3.986 1.114 RESID 111 (T): C 174.940 174.940 176.743 -1.803 RESID 111 (T): CA 60.650 60.650 66.193 -5.543 RESID 111 (T): CB 69.610 69.610 68.761 0.849 RESID 111 (T): H 6.380 6.380 7.955 -1.575 RESID 112 (D): N 119.750 119.750 123.620 -3.870 RESID 112 (D): HA 3.860 3.860 4.379 -0.519 RESID 112 (D): C 178.850 178.850 178.575 0.275 RESID 112 (D): CA 58.230 58.230 58.222 0.008 RESID 112 (D): CB 39.400 39.400 40.493 -1.093 RESID 112 (D): H 9.050 9.050 8.358 0.692 RESID 113 (L): N 123.910 123.910 121.630 2.280 RESID 113 (L): HA 3.810 3.810 3.906 -0.096 RESID 113 (L): C 182.040 182.040 178.389 3.651 RESID 113 (L): CA 57.320 57.320 58.091 -0.771 RESID 113 (L): CB 40.750 40.750 41.642 -0.892 RESID 113 (L): H 9.710 9.710 8.020 1.690 RESID 114 (L): N 117.640 117.640 120.811 -3.171 RESID 114 (L): HA 4.110 4.110 4.202 -0.092 RESID 114 (L): C 179.540 179.540 179.323 0.217 RESID 114 (L): CA 57.560 57.560 57.910 -0.350 RESID 114 (L): CB 41.470 41.470 41.998 -0.528 RESID 114 (L): H 8.270 8.270 8.263 0.007 RESID 115 (L): N 116.520 116.520 115.377 1.143 RESID 115 (L): HA 4.140 4.140 4.358 -0.218 RESID 115 (L): C 173.850 173.850 176.384 -2.534 RESID 115 (L): CA 55.420 55.420 54.229 1.191 RESID 115 (L): CB 44.720 44.720 40.993 3.727 RESID 115 (L): H 8.160 8.160 8.222 -0.062 RESID 116 (K): N 114.710 114.710 116.780 -2.070 RESID 116 (K): HA 3.810 3.810 4.035 -0.225 RESID 116 (K): C 176.510 176.510 175.935 0.575 RESID 116 (K): CA 57.200 57.200 56.851 0.349 RESID 116 (K): CB 29.020 29.020 29.695 -0.675 RESID 116 (K): H 7.580 7.580 7.795 -0.215 RESID 117 (V): N 119.050 119.050 119.697 -0.647 RESID 117 (V): HA 3.610 3.610 4.030 -0.420 RESID 117 (V): C 175.860 175.860 175.956 -0.096 RESID 117 (V): CA 63.510 63.510 62.000 1.510 RESID 117 (V): CB 32.350 32.350 32.463 -0.113 RESID 117 (V): H 7.980 7.980 7.944 0.036 RESID 118 (D): N 126.900 126.900 122.095 4.805 RESID 118 (D): HA 4.250 4.250 4.497 -0.247 RESID 118 (D): C 177.700 177.700 177.510 0.190 RESID 118 (D): CA 56.050 56.050 55.159 0.891 RESID 118 (D): CB 42.580 42.580 41.731 0.849 RESID 118 (D): H 8.930 8.930 8.436 0.494 RESID 119 (S): N 124.790 124.790 122.148 2.642 RESID 119 (S): HA 4.070 4.070 4.138 -0.067 RESID 119 (S): C 177.220 177.220 176.163 1.057 RESID 119 (S): CA 61.640 61.640 62.030 -0.390 RESID 119 (S): CB 63.510 63.510 63.501 0.009 RESID 119 (S): H 8.560 8.560 8.917 -0.357 RESID 120 (T): N 119.880 119.880 113.849 6.031 RESID 120 (T): HA 4.190 4.190 4.211 -0.021 RESID 120 (T): C 177.120 177.120 176.427 0.693 RESID 120 (T): CA 66.280 66.280 64.955 1.325 RESID 120 (T): CB 68.420 68.420 68.534 -0.114 RESID 120 (T): H 8.310 8.310 7.751 0.559 RESID 121 (K): N 122.270 122.270 122.888 -0.618 RESID 121 (K): HA 4.120 4.120 4.116 0.004 RESID 121 (K): C 178.970 178.970 178.810 0.160 RESID 121 (K): CA 59.580 59.580 59.075 0.505 RESID 121 (K): CB 34.250 34.250 31.913 2.337 RESID 121 (K): H 7.700 7.700 8.636 -0.936 RESID 122 (V): N 120.070 120.070 120.280 -0.210 RESID 122 (V): HA 3.430 3.430 3.825 -0.395 RESID 122 (V): C 179.860 179.860 177.617 2.243 RESID 122 (V): CA 68.580 68.580 65.816 2.764 RESID 122 (V): CB 32.820 32.820 31.880 0.940 RESID 122 (V): H 7.890 7.890 8.208 -0.318 RESID 123 (D): N 122.270 122.270 120.546 1.724 RESID 123 (D): HA 4.470 4.470 4.279 0.191 RESID 123 (D): C 178.630 178.630 178.222 0.408 RESID 123 (D): CA 57.800 57.800 57.954 -0.154 RESID 123 (D): CB 42.020 42.020 40.886 1.134 RESID 123 (D): H 8.270 8.270 8.282 -0.012 RESID 124 (E): N 119.600 119.600 119.201 0.399 RESID 124 (E): HA 3.970 3.970 4.036 -0.066 RESID 124 (E): C 179.920 179.920 179.029 0.891 RESID 124 (E): CA 60.060 60.060 59.197 0.863 RESID 124 (E): CB 29.970 29.970 29.519 0.451 RESID 124 (E): H 8.610 8.610 8.144 0.466 RESID 125 (A): N 120.070 120.070 122.167 -2.097 RESID 125 (A): HA 3.830 3.830 4.024 -0.194 RESID 125 (A): C 178.760 178.760 179.617 -0.857 RESID 125 (A): CA 55.380 55.380 55.060 0.320 RESID 125 (A): CB 20.140 20.140 18.502 1.638 RESID 125 (A): H 8.420 8.420 8.430 -0.010 RESID 126 (G): N 106.740 106.740 106.279 0.461 RESID 126 (G): C 175.740 175.740 175.959 -0.219 RESID 126 (G): CA 47.290 47.290 46.757 0.533 RESID 126 (G): H 8.200 8.200 8.562 -0.362 RESID 127 (K): N 120.920 120.920 122.301 -1.381 RESID 127 (K): HA 3.930 3.930 4.023 -0.093 RESID 127 (K): C 180.320 180.320 178.721 1.599 RESID 127 (K): CA 60.210 60.210 59.562 0.648 RESID 127 (K): CB 32.980 32.980 32.409 0.571 RESID 127 (K): H 8.000 8.000 8.086 -0.086 RESID 128 (K): N 118.400 118.400 119.347 -0.947 RESID 128 (K): HA 4.170 4.170 4.095 0.075 RESID 128 (K): C 180.030 180.030 179.130 0.900 RESID 128 (K): CA 58.750 58.750 59.757 -1.007 RESID 128 (K): CB 32.270 32.270 32.472 -0.202 RESID 128 (K): H 7.170 7.170 7.834 -0.664 RESID 129 (V): N 121.050 121.050 120.453 0.597 RESID 129 (V): HA 3.280 3.280 3.351 -0.071 RESID 129 (V): C 177.120 177.120 177.753 -0.633 RESID 129 (V): CA 67.350 67.350 67.326 0.024 RESID 129 (V): CB 31.630 31.630 31.387 0.243 RESID 129 (V): H 7.980 7.980 7.963 0.017 RESID 130 (K): N 120.040 120.040 119.667 0.373 RESID 130 (K): HA 3.700 3.700 3.995 -0.295 RESID 130 (K): C 178.550 178.550 178.765 -0.215 RESID 130 (K): CA 60.330 60.330 59.429 0.901 RESID 130 (K): CB 33.770 33.770 32.296 1.474 RESID 130 (K): H 8.910 8.910 8.401 0.509 RESID 131 (A): N 119.570 119.570 123.744 -4.174 RESID 131 (A): HA 4.220 4.220 4.062 0.158 RESID 131 (A): C 180.520 180.520 179.167 1.353 RESID 131 (A): CA 55.220 55.220 55.201 0.019 RESID 131 (A): CB 18.470 18.470 18.182 0.288 RESID 131 (A): H 7.920 7.920 8.294 -0.374 RESID 132 (Y): N 120.510 120.510 120.457 0.053 RESID 132 (Y): HA 4.460 4.460 4.176 0.284 RESID 132 (Y): C 176.510 176.510 177.925 -1.415 RESID 132 (Y): CA 61.640 61.640 61.612 0.028 RESID 132 (Y): CB 38.690 38.690 38.645 0.045 RESID 132 (Y): H 7.930 7.930 8.195 -0.265 RESID 133 (L): N 117.290 117.290 119.850 -2.560 RESID 133 (L): HA 3.840 3.840 3.573 0.267 RESID 133 (L): C 178.610 178.610 178.703 -0.093 RESID 133 (L): CA 57.720 57.720 58.139 -0.419 RESID 133 (L): CB 40.430 40.430 41.799 -1.369 RESID 133 (L): H 8.240 8.240 8.562 -0.322 RESID 134 (E): N 119.140 119.140 118.347 0.793 RESID 134 (E): HA 3.860 3.860 4.096 -0.236 RESID 134 (E): C 180.200 180.200 178.705 1.495 RESID 134 (E): CA 59.940 59.940 58.832 1.108 RESID 134 (E): CB 29.810 29.810 29.559 0.251 RESID 134 (E): H 8.370 8.370 8.434 -0.064 RESID 135 (K): N 121.390 121.390 120.569 0.821 RESID 135 (K): HA 4.000 4.000 4.100 -0.100 RESID 135 (K): C 179.080 179.080 178.406 0.674 RESID 135 (K): CA 59.620 59.620 58.723 0.897 RESID 135 (K): CB 32.270 32.270 32.321 -0.051 RESID 135 (K): H 7.820 7.820 7.731 0.089 RESID 136 (I): N 110.310 110.310 110.233 0.077 RESID 136 (I): HA 4.300 4.300 4.090 0.210 RESID 136 (I): C 175.520 175.520 175.716 -0.196 RESID 136 (I): CA 62.430 62.430 61.875 0.555 RESID 136 (I): CB 37.980 37.980 38.742 -0.762 RESID 136 (I): H 7.380 7.380 7.531 -0.151 RESID 137 (G): N 106.680 106.680 107.156 -0.476 RESID 137 (G): C 174.160 174.160 173.869 0.291 RESID 137 (G): CA 45.470 45.470 44.428 1.042 RESID 137 (G): H 7.470 7.470 7.579 -0.109 RESID 138 (I): N 124.310 124.310 121.318 2.992 RESID 138 (I): HA 4.200 4.200 4.358 -0.158 RESID 138 (I): C 174.190 174.190 175.012 -0.822 RESID 138 (I): CA 59.380 59.380 59.096 0.284 RESID 138 (I): CB 37.340 37.340 37.865 -0.525 RESID 138 (I): H 8.530 8.530 8.268 0.262 RESID 139 (R): N 125.490 125.490 127.514 -2.024 RESID 139 (R): HA 4.620 4.620 4.663 -0.043 RESID 139 (R): C 175.750 175.750 175.413 0.337 RESID 139 (R): CA 54.660 54.660 54.650 0.010 RESID 139 (R): CB 33.140 33.140 32.744 0.396 RESID 139 (R): H 8.240 8.240 8.469 -0.229 RESID 140 (G): N 104.750 104.750 108.685 -3.935 RESID 140 (G): C 172.920 172.920 173.017 -0.097 RESID 140 (G): CA 45.430 45.430 44.637 0.793 RESID 140 (G): H 7.900 7.900 8.126 -0.226 RESID 141 (D): HA 4.510 4.510 4.503 0.007 RESID 141 (D): C 175.060 175.060 176.423 -1.363 RESID 141 (D): CA 56.170 56.170 55.936 0.234 RESID 141 (D): CB 40.830 40.830 41.453 -0.623 RESID 142 (S): N 110.240 110.240 110.422 -0.182 RESID 142 (S): HA 4.740 4.740 4.640 0.100 RESID 142 (S): C 175.110 175.110 174.767 0.343 RESID 142 (S): CA 55.700 55.700 56.279 -0.578 RESID 142 (S): CB 67.390 67.390 64.724 2.666 RESID 142 (S): H 7.560 7.560 7.597 -0.037 RESID 143 (V): N 122.950 122.950 120.758 2.192 RESID 143 (V): HA 3.730 3.730 3.897 -0.167 RESID 143 (V): C 176.230 176.230 176.768 -0.538 RESID 143 (V): CA 66.640 66.640 64.631 2.009 RESID 143 (V): CB 31.240 31.240 31.759 -0.519 RESID 143 (V): H 9.470 9.470 8.821 0.649 RESID 144 (E): N 121.390 121.390 121.292 0.098 RESID 144 (E): HA 3.640 3.640 3.859 -0.219 RESID 144 (E): C 176.880 176.880 178.478 -1.598 RESID 144 (E): CA 63.310 63.310 59.699 3.611 RESID 144 (E): CB 28.070 28.070 29.015 -0.945 RESID 144 (E): H 9.640 9.640 7.805 1.835 RESID 145 (A): N 118.770 118.770 121.662 -2.892 RESID 145 (A): HA 4.260 4.260 4.279 -0.019 RESID 145 (A): C 180.350 180.350 179.508 0.842 RESID 145 (A): CA 54.780 54.780 54.457 0.323 RESID 145 (A): CB 19.190 19.190 18.009 1.181 RESID 145 (A): H 7.860 7.860 7.455 0.405 RESID 146 (A): N 120.920 120.920 122.682 -1.762 RESID 146 (A): HA 4.140 4.140 4.054 0.086 RESID 146 (A): C 179.150 179.150 179.255 -0.105 RESID 146 (A): CA 55.260 55.260 55.118 0.141 RESID 146 (A): CB 18.790 18.790 18.745 0.045 RESID 146 (A): H 8.110 8.110 8.161 -0.051 RESID 147 (L): N 118.810 118.810 117.036 1.774 RESID 147 (L): HA 3.880 3.880 4.086 -0.206 RESID 147 (L): C 179.080 179.080 178.540 0.540 RESID 147 (L): CA 58.390 58.390 57.867 0.523 RESID 147 (L): CB 42.260 42.260 40.999 1.261 RESID 147 (L): H 8.360 8.360 8.200 0.160 RESID 148 (D): N 121.620 121.620 119.561 2.059 RESID 148 (D): HA 4.520 4.520 4.206 0.314 RESID 148 (D): C 178.800 178.800 177.879 0.921 RESID 148 (D): CA 58.390 58.390 57.877 0.513 RESID 148 (D): CB 40.750 40.750 40.941 -0.192 RESID 148 (D): H 8.770 8.770 8.244 0.526 RESID 149 (N): N 118.630 118.630 118.899 -0.269 RESID 149 (N): HA 4.570 4.570 4.427 0.143 RESID 149 (N): C 177.970 177.970 177.784 0.186 RESID 149 (N): CA 56.010 56.010 56.132 -0.122 RESID 149 (N): CB 38.610 38.610 38.551 0.059 RESID 149 (N): H 7.960 7.960 8.136 -0.176 RESID 150 (L): N 120.030 120.030 117.867 2.163 RESID 150 (L): HA 4.060 4.060 4.260 -0.200 RESID 150 (L): C 177.790 177.790 178.906 -1.116 RESID 150 (L): CA 58.870 58.870 58.076 0.794 RESID 150 (L): CB 41.860 41.860 41.410 0.451 RESID 150 (L): H 8.230 8.230 8.209 0.021 RESID 151 (M): N 115.820 115.820 119.915 -4.095 RESID 151 (M): HA 4.390 4.390 4.328 0.062 RESID 151 (M): C 179.760 179.760 178.853 0.907 RESID 151 (M): CA 57.400 57.400 59.615 -2.215 RESID 151 (M): CB 31.080 31.080 32.810 -1.730 RESID 151 (M): H 8.800 8.800 8.196 0.604 RESID 152 (I): N 120.330 120.330 120.725 -0.395 RESID 152 (I): HA 3.840 3.840 3.715 0.125 RESID 152 (I): C 178.660 178.660 178.270 0.390 RESID 152 (I): CA 65.800 65.800 64.118 1.682 RESID 152 (I): CB 38.450 38.450 36.425 2.025 RESID 152 (I): H 8.540 8.540 8.561 -0.021 RESID 153 (K): N 118.930 118.930 119.725 -0.795 RESID 153 (K): HA 4.200 4.200 4.042 0.158 RESID 153 (K): C 179.650 179.650 179.580 0.070 RESID 153 (K): CA 59.980 59.980 58.859 1.121 RESID 153 (K): CB 33.540 33.540 32.229 1.311 RESID 153 (K): H 7.510 7.510 8.010 -0.500 RESID 154 (V): N 119.810 119.810 119.668 0.142 RESID 154 (V): HA 3.630 3.630 3.586 0.044 RESID 154 (V): C 178.350 178.350 178.413 -0.063 RESID 154 (V): CA 67.230 67.230 67.001 0.229 RESID 154 (V): CB 32.740 32.740 31.684 1.056 RESID 154 (V): H 8.740 8.740 8.522 0.218 RESID 155 (Y): N 118.370 118.370 118.163 0.207 RESID 155 (Y): HA 4.270 4.270 4.296 -0.026 RESID 155 (Y): C 178.580 178.580 178.130 0.450 RESID 155 (Y): CA 62.910 62.910 60.782 2.128 RESID 155 (Y): CB 37.980 37.980 37.395 0.585 RESID 155 (Y): H 8.520 8.520 8.390 0.130 RESID 156 (E): N 119.900 119.900 120.539 -0.639 RESID 156 (E): HA 4.180 4.180 4.067 0.113 RESID 156 (E): C 179.270 179.270 178.465 0.805 RESID 156 (E): CA 59.380 59.380 59.653 -0.272 RESID 156 (E): CB 30.210 30.210 29.543 0.667 RESID 156 (E): H 8.250 8.250 8.394 -0.144 RESID 157 (I): N 119.510 119.510 118.207 1.303 RESID 157 (I): HA 4.080 4.080 3.911 0.169 RESID 157 (I): C 177.890 177.890 178.443 -0.553 RESID 157 (I): CA 63.310 63.310 63.462 -0.152 RESID 157 (I): CB 38.210 38.210 37.106 1.104 RESID 157 (I): H 7.630 7.630 7.724 -0.094 RESID 158 (T): N 114.240 114.240 115.320 -1.080 RESID 158 (T): HA 4.130 4.130 4.064 0.066 RESID 158 (T): C 175.530 175.530 175.894 -0.364 RESID 158 (T): CA 64.460 64.460 66.187 -1.727 RESID 158 (T): CB 69.610 69.610 68.784 0.826 RESID 158 (T): H 7.770 7.770 8.030 -0.260 RESID 159 (K): N 120.280 120.280 119.084 1.196 RESID 159 (K): HA 4.310 4.310 4.298 0.012 RESID 159 (K): C 177.420 177.420 177.632 -0.212 RESID 159 (K): CA 57.400 57.400 57.144 0.256 RESID 159 (K): CB 33.220 33.220 33.595 -0.375 RESID 159 (K): H 7.890 7.890 8.072 -0.182 RESID 160 (G): N 107.910 107.910 107.134 0.776 RESID 160 (G): C 174.430 174.430 173.448 0.982 RESID 160 (G): CA 45.980 45.980 45.103 0.877 RESID 160 (G): H 7.930 7.930 8.309 -0.379 RESID 161 (T): N 113.570 113.570 114.631 -1.061 RESID 161 (T): HA 4.390 4.390 4.612 -0.222 RESID 161 (T): C 174.790 174.790 173.752 1.038 RESID 161 (T): CA 61.960 61.960 60.693 1.267 RESID 161 (T): CB 70.010 70.010 71.719 -1.709 RESID 161 (T): H 7.970 7.970 7.308 0.662 RESID 162 (V): N 121.980 121.980 123.349 -1.369 RESID 162 (V): HA 4.120 4.120 3.763 0.357 RESID 162 (V): C 176.300 176.300 175.227 1.073 RESID 162 (V): CA 62.830 62.830 65.229 -2.399 RESID 162 (V): CB 33.060 33.060 32.283 0.777 RESID 162 (V): H 8.130 8.130 9.008 -0.878 RESID 163 (E): N 124.140 124.140 115.828 8.312 RESID 163 (E): HA 4.310 4.310 4.251 0.059 RESID 163 (E): C 176.870 176.870 175.477 1.393 RESID 163 (E): CA 57.080 57.080 56.803 0.277 RESID 163 (E): CB 30.440 30.440 29.486 0.954 RESID 163 (E): H 8.490 8.490 8.412 0.078 RESID 164 (S): N 116.800 116.800 114.244 2.556 RESID 164 (S): HA 4.430 4.430 4.865 -0.435 RESID 164 (S): C 174.940 174.940 172.249 2.691 RESID 164 (S): CA 59.070 59.070 56.828 2.242 RESID 164 (S): CB 64.220 64.220 64.315 -0.095 RESID 164 (S): H 8.300 8.300 7.959 0.341 RESID 165 (S): C 174.660 174.660 173.641 1.019 RESID 165 (S): CA 58.870 58.870 57.579 1.291 RESID 165 (S): CB 64.060 64.060 65.439 -1.379 RESID 166 (A): N 125.490 125.490 127.975 -2.485 RESID 166 (A): HA 4.350 4.350 4.606 -0.256 RESID 166 (A): C 177.780 177.780 176.566 1.214 RESID 166 (A): CA 53.000 53.000 51.346 1.654 RESID 166 (A): CB 19.340 19.340 20.521 -1.181 RESID 166 (A): H 8.180 8.180 8.455 -0.275 RESID 167 (Q): N 118.690 118.690 119.824 -1.134 RESID 167 (Q): HA 4.340 4.340 4.096 0.244 RESID 167 (Q): C 176.680 176.680 175.309 1.371 RESID 167 (Q): CA 56.250 56.250 56.821 -0.571 RESID 167 (Q): CB 29.650 29.650 29.413 0.237 RESID 167 (Q): H 8.170 8.170 8.524 -0.354 RESID 168 (G): N 109.670 109.670 110.250 -0.580 RESID 168 (G): C 174.460 174.460 173.500 0.960 RESID 168 (G): CA 45.670 45.670 44.764 0.906 RESID 168 (G): H 8.250 8.250 8.294 -0.044 RESID 169 (T): N 112.660 112.660 117.790 -5.130 RESID 169 (T): HA 4.360 4.360 4.196 0.164 RESID 169 (T): C 174.720 174.720 174.542 0.178 RESID 169 (T): CA 62.080 62.080 62.189 -0.109 RESID 169 (T): CB 69.930 69.930 69.224 0.706 RESID 169 (T): H 8.070 8.070 8.165 -0.095 RESID 170 (D): N 123.090 123.090 124.000 -0.910 RESID 170 (D): HA 4.700 4.700 4.964 -0.264 RESID 170 (D): C 176.130 176.130 174.658 1.472 RESID 170 (D): CA 54.780 54.780 52.604 2.176 RESID 170 (D): CB 42.260 42.260 42.907 -0.647 RESID 170 (D): H 8.170 8.170 8.251 -0.081 RESID 171 (S): N 117.110 117.110 112.885 4.225 RESID 171 (S): HA 4.430 4.430 4.571 -0.141 RESID 171 (S): C 174.770 174.770 174.028 0.742 RESID 171 (S): CA 57.960 57.960 57.115 0.845 RESID 171 (S): CB 64.940 64.940 65.035 -0.095 RESID 171 (S): H 8.450 8.450 7.909 0.541 RESID 172 (E): N 122.970 122.970 123.449 -0.479 RESID 172 (E): HA 4.030 4.030 4.013 0.017 RESID 172 (E): C 178.860 178.860 177.903 0.957 RESID 172 (E): CA 59.700 59.700 59.592 0.108 RESID 172 (E): CB 29.650 29.650 29.748 -0.099 RESID 172 (E): H 8.830 8.830 9.009 -0.179 RESID 173 (E): N 119.750 119.750 118.593 1.157 RESID 173 (E): HA 3.980 3.980 3.987 -0.007 RESID 173 (E): C 178.920 178.920 178.837 0.083 RESID 173 (E): CA 60.060 60.060 59.096 0.964 RESID 173 (E): CB 29.730 29.730 28.989 0.740 RESID 173 (E): H 8.580 8.580 7.710 0.870 RESID 174 (L): N 121.860 121.860 121.025 0.835 RESID 174 (L): HA 4.180 4.180 4.009 0.171 RESID 174 (L): C 178.210 178.210 178.214 -0.004 RESID 174 (L): CA 57.880 57.880 57.961 -0.081 RESID 174 (L): CB 41.150 41.150 41.380 -0.230 RESID 174 (L): H 7.920 7.920 7.534 0.386 RESID 175 (K): N 118.740 118.740 119.196 -0.456 RESID 175 (K): HA 3.780 3.780 3.938 -0.158 RESID 175 (K): C 178.700 178.700 179.313 -0.613 RESID 175 (K): CA 61.170 61.170 59.434 1.736 RESID 175 (K): CB 32.430 32.430 31.601 0.829 RESID 175 (K): H 8.340 8.340 8.508 -0.168 RESID 176 (T): N 113.820 113.820 116.225 -2.405 RESID 176 (T): HA 3.840 3.840 4.064 -0.224 RESID 176 (T): C 176.620 176.620 176.339 0.281 RESID 176 (T): CA 66.910 66.910 66.621 0.289 RESID 176 (T): CB 69.610 69.610 68.581 1.029 RESID 176 (T): H 7.950 7.950 8.187 -0.236 RESID 177 (L): N 124.380 124.380 123.438 0.942 RESID 177 (L): HA 3.830 3.830 4.036 -0.206 RESID 177 (L): C 177.790 177.790 178.008 -0.218 RESID 177 (L): CA 57.990 57.990 58.084 -0.093 RESID 177 (L): CB 42.580 42.580 41.557 1.023 RESID 177 (L): H 7.480 7.480 7.972 -0.492 RESID 178 (L): N 117.230 117.230 119.474 -2.244 RESID 178 (L): HA 3.840 3.840 3.747 0.093 RESID 178 (L): C 179.540 179.540 179.217 0.323 RESID 178 (L): CA 58.390 58.390 57.950 0.440 RESID 178 (L): CB 42.340 42.340 41.252 1.088 RESID 178 (L): H 8.670 8.670 8.443 0.227 RESID 179 (L): N 119.230 119.230 121.204 -1.974 RESID 179 (L): HA 4.080 4.080 4.131 -0.051 RESID 179 (L): C 179.310 179.310 179.381 -0.071 RESID 179 (L): CA 58.390 58.390 57.603 0.787 RESID 179 (L): CB 42.020 42.020 40.676 1.344 RESID 179 (L): H 7.940 7.940 8.420 -0.480 RESID 180 (K): N 121.910 121.910 120.223 1.687 RESID 180 (K): HA 4.190 4.190 3.996 0.194 RESID 180 (K): C 178.740 178.740 178.904 -0.164 RESID 180 (K): CA 59.180 59.180 60.024 -0.844 RESID 180 (K): CB 31.870 31.870 32.487 -0.617 RESID 180 (K): H 7.420 7.420 8.101 -0.681 RESID 181 (F): N 118.220 118.220 118.428 -0.208 RESID 181 (F): HA 4.750 4.750 4.166 0.584 RESID 181 (F): C 178.520 178.520 178.087 0.433 RESID 181 (F): CA 57.080 57.080 60.355 -3.275 RESID 181 (F): CB 37.980 37.980 38.342 -0.362 RESID 181 (F): H 9.000 9.000 8.981 0.019 RESID 182 (S): N 113.300 113.300 115.335 -2.035 RESID 182 (S): HA 3.930 3.930 4.013 -0.083 RESID 182 (S): C 177.080 177.080 176.834 0.246 RESID 182 (S): CA 62.000 62.000 62.295 -0.295 RESID 182 (S): CB 63.510 63.510 62.569 0.941 RESID 182 (S): H 8.620 8.620 8.656 -0.036 RESID 183 (E): N 121.540 121.540 122.804 -1.264 RESID 183 (E): HA 4.070 4.070 4.017 0.053 RESID 183 (E): C 179.860 179.860 178.848 1.012 RESID 183 (E): CA 59.780 59.780 59.401 0.379 RESID 183 (E): CB 29.890 29.890 29.484 0.406 RESID 183 (E): H 8.250 8.250 8.162 0.088 RESID 184 (D): N 121.740 121.740 120.594 1.146 RESID 184 (D): HA 4.510 4.510 4.461 0.049 RESID 184 (D): C 179.570 179.570 178.536 1.034 RESID 184 (D): CA 57.560 57.560 57.559 0.001 RESID 184 (D): CB 40.990 40.990 40.969 0.021 RESID 184 (D): H 8.840 8.840 8.551 0.289 RESID 185 (L): N 121.420 121.420 121.299 0.121 RESID 185 (L): HA 4.130 4.130 4.069 0.061 RESID 185 (L): C 178.840 178.840 178.340 0.500 RESID 185 (L): CA 58.230 58.230 58.004 0.226 RESID 185 (L): CB 42.650 42.650 41.932 0.718 RESID 185 (L): H 8.350 8.350 8.014 0.336 RESID 186 (K): N 119.640 119.640 119.756 -0.116 RESID 186 (K): HA 4.120 4.120 4.206 -0.086 RESID 186 (K): C 178.820 178.820 178.808 0.012 RESID 186 (K): CA 59.740 59.740 58.856 0.884 RESID 186 (K): CB 32.510 32.510 31.913 0.596 RESID 186 (K): H 8.220 8.220 8.081 0.139 RESID 187 (A): N 120.160 120.160 120.849 -0.689 RESID 187 (A): HA 4.160 4.160 4.260 -0.100 RESID 187 (A): C 180.450 180.450 179.776 0.674 RESID 187 (A): CA 55.140 55.140 55.224 -0.084 RESID 187 (A): CB 18.470 18.470 18.138 0.332 RESID 187 (A): H 8.010 8.010 8.261 -0.251 RESID 188 (E): N 117.930 117.930 118.844 -0.914 RESID 188 (E): HA 4.180 4.180 4.005 0.175 RESID 188 (E): C 178.780 178.780 179.058 -0.278 RESID 188 (E): CA 58.830 58.830 59.468 -0.638 RESID 188 (E): CB 29.970 29.970 29.450 0.520 RESID 188 (E): H 7.640 7.640 8.338 -0.698 RESID 189 (Q): N 117.230 117.230 117.640 -0.410 RESID 189 (Q): HA 4.230 4.230 4.079 0.151 RESID 189 (Q): C 179.190 179.190 178.264 0.926 RESID 189 (Q): CA 59.740 59.740 58.675 1.065 RESID 189 (Q): CB 29.650 29.650 29.238 0.412 RESID 189 (Q): H 8.280 8.280 8.133 0.147 RESID 190 (E): N 118.340 118.340 120.771 -2.431 RESID 190 (E): HA 4.120 4.120 3.603 0.517 RESID 190 (E): C 178.210 178.210 178.931 -0.721 RESID 190 (E): CA 58.750 58.750 58.905 -0.155 RESID 190 (E): CB 29.970 29.970 29.039 0.931 RESID 190 (E): H 8.250 8.250 8.121 0.129 RESID 191 (L): N 118.930 118.930 121.582 -2.652 RESID 191 (L): HA 4.090 4.090 3.912 0.178 RESID 191 (L): C 178.500 178.500 178.886 -0.386 RESID 191 (L): CA 57.000 57.000 58.325 -1.325 RESID 191 (L): CB 42.500 42.500 41.642 0.858 RESID 191 (L): H 7.530 7.530 8.234 -0.704 RESID 192 (H): N 115.650 115.650 118.585 -2.935 RESID 192 (H): HA 4.720 4.720 4.178 0.542 RESID 192 (H): C 176.090 176.090 177.514 -1.424 RESID 192 (H): CA 56.690 56.690 59.761 -3.071 RESID 192 (H): CB 30.760 30.760 30.354 0.406 RESID 192 (H): H 7.450 7.450 8.203 -0.753 RESID 193 (S): N 115.480 115.480 115.495 -0.015 RESID 193 (S): HA 4.310 4.310 3.912 0.398 RESID 193 (S): CA 60.180 60.180 61.839 -1.659 RESID 193 (S): CB 64.060 64.060 62.841 1.219 RESID 193 (S): H 8.020 8.020 8.405 -0.385 RESID 194 (E): C 177.410 177.410 179.167 -1.757 RESID 194 (E): CA 57.840 57.840 59.163 -1.323 RESID 194 (E): CB 29.890 29.890 29.704 0.186 RESID 195 (A): N 122.910 122.910 122.355 0.555 RESID 195 (A): HA 4.190 4.190 4.075 0.115 RESID 195 (A): C 178.610 178.610 179.301 -0.691 RESID 195 (A): CA 53.790 53.790 54.752 -0.962 RESID 195 (A): CB 19.260 19.260 18.631 0.629 RESID 195 (A): H 8.020 8.020 7.724 0.296 RESID 196 (K): N 117.770 117.770 115.199 2.571 RESID 196 (K): HA 4.260 4.260 4.364 -0.104 RESID 196 (K): C 177.400 177.400 176.122 1.278 RESID 196 (K): CA 57.000 57.000 54.525 2.475 RESID 196 (K): CB 32.740 32.740 32.242 0.498 RESID 196 (K): H 7.990 7.990 7.665 0.325 RESID 197 (G): N 109.010 109.010 109.420 -0.410 RESID 197 (G): C 175.770 175.770 175.554 0.216 RESID 197 (G): CA 46.100 46.100 44.815 1.285 RESID 197 (G): H 8.220 8.220 7.610 0.610 RESID 198 (G): N 109.150 109.150 111.065 -1.915 RESID 198 (G): C 174.760 174.760 175.592 -0.832 RESID 198 (G): CA 46.930 46.930 47.012 -0.082 RESID 198 (G): H 8.210 8.210 8.341 -0.131 RESID 199 (E): N 121.560 121.560 121.592 -0.032 RESID 199 (E): HA 4.020 4.020 4.106 -0.086 RESID 199 (E): C 178.500 178.500 179.218 -0.718 RESID 199 (E): CA 59.900 59.900 59.604 0.296 RESID 199 (E): CB 29.570 29.570 29.106 0.464 RESID 199 (E): H 8.510 8.510 8.841 -0.331 RESID 200 (A): N 122.390 122.390 122.400 -0.010 RESID 200 (A): HA 4.200 4.200 4.193 0.007 RESID 200 (A): C 180.360 180.360 179.940 0.420 RESID 200 (A): CA 54.780 54.780 54.680 0.100 RESID 200 (A): CB 18.390 18.390 18.166 0.224 RESID 200 (A): H 8.190 8.190 7.591 0.599 RESID 201 (L): N 120.800 120.800 121.264 -0.464 RESID 201 (L): HA 4.210 4.210 4.227 -0.017 RESID 201 (L): C 179.270 179.270 179.516 -0.246 RESID 201 (L): CA 57.680 57.680 57.853 -0.173 RESID 201 (L): CB 42.180 42.180 41.996 0.184 RESID 201 (L): H 7.720 7.720 8.435 -0.715 RESID 202 (L): N 120.680 120.680 120.376 0.304 RESID 202 (L): HA 3.980 3.980 4.078 -0.098 RESID 202 (L): C 179.030 179.030 178.579 0.451 RESID 202 (L): CA 58.430 58.430 57.508 0.922 RESID 202 (L): CB 41.620 41.620 41.292 0.328 RESID 202 (L): H 8.470 8.470 8.613 -0.143 RESID 203 (S): N 113.290 113.290 114.977 -1.687 RESID 203 (S): HA 4.180 4.180 4.145 0.035 RESID 203 (S): C 177.300 177.300 176.874 0.426 RESID 203 (S): CA 62.080 62.080 62.209 -0.129 RESID 203 (S): CB 63.030 63.030 62.871 0.159 RESID 203 (S): H 8.210 8.210 8.546 -0.336 RESID 204 (S): N 117.500 117.500 118.447 -0.947 RESID 204 (S): HA 4.050 4.050 4.278 -0.228 RESID 204 (S): C 177.570 177.570 176.804 0.766 RESID 204 (S): CA 61.880 61.880 61.149 0.731 RESID 204 (S): CB 63.510 63.510 62.410 1.100 RESID 204 (S): H 7.730 7.730 8.362 -0.632 RESID 205 (M): N 122.500 122.500 123.466 -0.966 RESID 205 (M): HA 4.140 4.140 4.107 0.033 RESID 205 (M): C 177.680 177.680 178.564 -0.884 RESID 205 (M): CA 60.140 60.140 59.608 0.532 RESID 205 (M): CB 33.460 33.460 32.507 0.953 RESID 205 (M): H 8.170 8.170 8.418 -0.248 RESID 206 (K): N 121.410 121.410 119.071 2.339 RESID 206 (K): HA 3.750 3.750 3.946 -0.196 RESID 206 (K): C 178.780 178.780 179.224 -0.444 RESID 206 (K): CA 60.330 60.330 59.942 0.388 RESID 206 (K): CB 32.270 32.270 32.416 -0.146 RESID 206 (K): H 8.810 8.810 8.165 0.645 RESID 207 (T): N 116.580 116.580 116.541 0.039 RESID 207 (T): HA 4.060 4.060 4.023 0.037 RESID 207 (T): C 176.730 176.730 177.061 -0.331 RESID 207 (T): CA 67.150 67.150 66.859 0.291 RESID 207 (T): CB 69.220 69.220 68.435 0.785 RESID 207 (T): H 7.930 7.930 8.188 -0.258 RESID 208 (Q): N 121.390 121.390 120.230 1.160 RESID 208 (Q): HA 4.060 4.060 3.979 0.081 RESID 208 (Q): C 178.550 178.550 178.164 0.386 RESID 208 (Q): CA 59.300 59.300 59.502 -0.202 RESID 208 (Q): CB 28.860 28.860 28.716 0.144 RESID 208 (Q): H 7.600 7.600 8.219 -0.619 RESID 209 (H): N 122.360 122.360 119.523 2.837 RESID 209 (H): HA 3.830 3.830 4.314 -0.484 RESID 209 (H): C 176.390 176.390 177.417 -1.027 RESID 209 (H): CA 61.720 61.720 60.231 1.489 RESID 209 (H): CB 29.100 29.100 30.139 -1.039 RESID 209 (H): H 8.980 8.980 8.281 0.699 RESID 210 (D): N 120.740 120.740 119.561 1.179 RESID 210 (D): HA 4.350 4.350 4.413 -0.063 RESID 210 (D): C 179.490 179.490 178.410 1.080 RESID 210 (D): CA 57.920 57.920 57.780 0.140 RESID 210 (D): CB 40.590 40.590 41.028 -0.438 RESID 210 (D): H 8.770 8.770 8.431 0.339 RESID 211 (E): N 119.010 119.010 120.893 -1.883 RESID 211 (E): HA 3.970 3.970 4.061 -0.091 RESID 211 (E): C 179.070 179.070 179.034 0.036 RESID 211 (E): CA 59.300 59.300 59.213 0.087 RESID 211 (E): CB 29.490 29.490 29.427 0.063 RESID 211 (E): H 7.850 7.850 8.051 -0.201 RESID 212 (L): N 122.500 122.500 120.022 2.478 RESID 212 (L): HA 4.070 4.070 4.135 -0.065 RESID 212 (L): C 179.340 179.340 179.483 -0.143 RESID 212 (L): CA 58.390 58.390 58.221 0.169 RESID 212 (L): CB 42.180 42.180 41.185 0.995 RESID 212 (L): H 8.070 8.070 8.389 -0.319 RESID 213 (L): N 118.110 118.110 118.656 -0.546 RESID 213 (L): HA 4.200 4.200 3.838 0.361 RESID 213 (L): C 179.610 179.610 179.265 0.345 RESID 213 (L): CA 58.750 58.750 57.973 0.777 RESID 213 (L): CB 41.230 41.230 41.272 -0.042 RESID 213 (L): H 8.370 8.370 8.236 0.134 RESID 214 (K): N 117.290 117.290 119.899 -2.609 RESID 214 (K): HA 3.830 3.830 3.966 -0.136 RESID 214 (K): C 179.900 179.900 178.675 1.225 RESID 214 (K): CA 60.330 60.330 59.087 1.243 RESID 214 (K): CB 32.350 32.350 31.882 0.468 RESID 214 (K): H 7.560 7.560 8.566 -1.006 RESID 215 (K): N 120.330 120.330 119.022 1.308 RESID 215 (K): HA 4.020 4.020 4.009 0.011 RESID 215 (K): C 180.550 180.550 179.498 1.052 RESID 215 (K): CA 60.100 60.100 59.358 0.742 RESID 215 (K): CB 32.740 32.740 32.288 0.452 RESID 215 (K): H 7.830 7.830 7.902 -0.072 RESID 216 (F): N 117.370 117.370 117.798 -0.428 RESID 216 (F): HA 4.080 4.080 4.237 -0.157 RESID 216 (F): C 178.200 178.200 177.307 0.893 RESID 216 (F): CA 62.120 62.120 61.208 0.912 RESID 216 (F): CB 39.720 39.720 38.460 1.260 RESID 216 (F): H 8.010 8.010 8.305 -0.295 RESID 217 (A): N 118.990 118.990 121.157 -2.167 RESID 217 (A): HA 4.110 4.110 4.284 -0.174 RESID 217 (A): C 177.330 177.330 178.176 -0.846 RESID 217 (A): CA 53.750 53.750 53.394 0.356 RESID 217 (A): CB 17.600 17.600 18.742 -1.142 RESID 217 (A): H 7.720 7.720 7.879 -0.159 RESID 218 (A): N 118.690 118.690 120.481 -1.791 RESID 218 (A): HA 4.360 4.360 4.291 0.069 RESID 218 (A): C 177.930 177.930 177.904 0.026 RESID 218 (A): CA 52.090 52.090 52.668 -0.578 RESID 218 (A): CB 19.740 19.740 19.362 0.378 RESID 218 (A): H 7.280 7.280 7.825 -0.545 RESID 219 (L): N 119.980 119.980 121.371 -1.391 RESID 219 (L): HA 4.270 4.270 4.335 -0.065 RESID 219 (L): C 176.150 176.150 175.283 0.867 RESID 219 (L): CA 56.170 56.170 55.309 0.860 RESID 219 (L): CB 42.810 42.810 43.481 -0.671 RESID 219 (L): H 7.050 7.050 7.367 -0.317 RESID 220 (T): N 112.070 112.070 117.113 -5.043 RESID 220 (T): HA 4.700 4.700 4.738 -0.038 RESID 220 (T): C 173.400 173.400 173.633 -0.233 RESID 220 (T): CA 58.190 58.190 58.157 0.033 RESID 220 (T): CB 70.960 70.960 69.510 1.450 RESID 220 (T): H 8.040 8.040 8.133 -0.093 RESID 221 (P): HA 4.710 4.710 4.592 0.118 RESID 221 (P): C 176.720 176.720 176.519 0.201 RESID 221 (P): CA 62.910 62.910 62.099 0.811 RESID 221 (P): CB 34.250 34.250 32.696 1.554 RESID 222 (T): N 120.460 120.460 115.954 4.506 RESID 222 (T): HA 4.250 4.250 4.565 -0.315 RESID 222 (T): C 175.190 175.190 174.912 0.278 RESID 222 (T): CA 64.650 64.650 62.344 2.306 RESID 222 (T): CB 70.410 70.410 68.759 1.651 RESID 222 (T): H 8.530 8.530 8.394 0.136 RESID 223 (F): N 122.260 122.260 122.812 -0.552 RESID 223 (F): HA 4.990 4.990 4.767 0.223 RESID 223 (F): C 172.560 172.560 174.355 -1.795 RESID 223 (F): CA 56.770 56.770 56.858 -0.089 RESID 223 (F): CB 40.590 40.590 39.350 1.240 RESID 223 (F): H 8.950 8.950 7.706 1.244 RESID 224 (L): N 123.440 123.440 120.060 3.380 RESID 224 (L): HA 4.670 4.670 4.387 0.283 RESID 224 (L): C 175.090 175.090 177.296 -2.206 RESID 224 (L): CA 54.030 54.030 54.142 -0.112 RESID 224 (L): CB 46.300 46.300 42.750 3.550 RESID 224 (L): H 7.210 7.210 7.329 -0.119 RESID 225 (T): N 113.010 113.010 111.967 1.043 RESID 225 (T): HA 4.790 4.790 4.571 0.219 RESID 225 (T): C 176.130 176.130 174.876 1.254 RESID 225 (T): CA 59.860 59.860 60.921 -1.061 RESID 225 (T): CB 72.860 72.860 69.497 3.363 RESID 225 (T): H 9.200 9.200 8.189 1.011 RESID 226 (S): N 115.350 115.350 115.784 -0.434 RESID 226 (S): C 177.410 177.410 175.908 1.502 RESID 226 (S): CA 57.400 57.400 56.921 0.479 RESID 226 (S): CB 66.200 66.200 64.102 2.098 RESID 226 (S): H 8.830 8.830 8.538 0.292 RESID 227 (E): N 121.200 121.200 125.180 -3.980 RESID 227 (E): HA 4.020 4.020 3.949 0.071 RESID 227 (E): C 177.680 177.680 176.701 0.979 RESID 227 (E): CA 59.500 59.500 58.349 1.151 RESID 227 (E): CB 29.570 29.570 29.270 0.300 RESID 227 (E): H 8.320 8.320 8.933 -0.613 RESID 228 (D): N 115.350 115.350 119.363 -4.013 RESID 228 (D): HA 4.550 4.550 4.368 0.182 RESID 228 (D): C 177.640 177.640 178.383 -0.743 RESID 228 (D): CA 57.400 57.400 56.994 0.406 RESID 228 (D): CB 43.050 43.050 41.070 1.980 RESID 228 (D): H 7.570 7.570 7.618 -0.048 RESID 229 (I): N 108.150 108.150 115.816 -7.666 RESID 229 (I): HA 4.510 4.510 4.238 0.272 RESID 229 (I): C 173.130 173.130 177.549 -4.419 RESID 229 (I): CA 61.290 61.290 62.647 -1.357 RESID 229 (I): CB 39.400 39.400 38.621 0.779 RESID 229 (I): H 7.190 7.190 7.532 -0.342 RESID 230 (S): N 115.290 115.290 117.655 -2.365 RESID 230 (S): HA 4.760 4.760 3.790 0.970 RESID 230 (S): C 176.060 176.060 174.103 1.957 RESID 230 (S): CA 57.920 57.920 57.818 0.102 RESID 230 (S): CB 66.120 66.120 61.985 4.135 RESID 230 (S): H 7.460 7.460 8.192 -0.732 RESID 231 (G): C 173.260 173.260 173.075 0.185 RESID 231 (G): CA 45.550 45.550 45.022 0.528 RESID 232 (Y): N 115.290 115.290 118.960 -3.670 RESID 232 (Y): HA 4.700 4.700 4.660 0.040 RESID 232 (Y): C 172.820 172.820 173.607 -0.787 RESID 232 (Y): CA 55.100 55.100 55.189 -0.089 RESID 232 (Y): CB 39.800 39.800 39.691 0.109 RESID 232 (Y): H 7.370 7.370 7.313 0.057 RESID 233 (L): N 120.980 120.980 121.690 -0.710 RESID 233 (L): HA 4.430 4.430 4.670 -0.240 RESID 233 (L): C 176.360 176.360 177.577 -1.217 RESID 233 (L): CA 55.660 55.660 53.710 1.950 RESID 233 (L): CB 40.430 40.430 43.170 -2.740 RESID 233 (L): H 8.830 8.830 8.784 0.046 RESID 234 (T): N 116.170 116.170 117.636 -1.466 RESID 234 (T): HA 4.010 4.010 3.493 0.517 RESID 234 (T): C 173.070 173.070 173.614 -0.544 RESID 234 (T): CA 62.910 62.910 63.331 -0.421 RESID 234 (T): CB 70.170 70.170 68.702 1.468 RESID 234 (T): H 8.050 8.050 8.648 -0.598 RESID 235 (V): N 117.640 117.640 114.533 3.107 RESID 235 (V): HA 4.210 4.210 4.412 -0.202 RESID 235 (V): C 172.330 172.330 173.765 -1.435 RESID 235 (V): CA 58.750 58.750 57.893 0.857 RESID 235 (V): CB 35.880 35.880 32.208 3.672 RESID 235 (V): H 7.160 7.160 7.312 -0.152 RESID 236 (P): HA 4.190 4.190 4.350 -0.160 RESID 236 (P): C 173.710 173.710 175.980 -2.270 RESID 236 (P): CA 62.830 62.830 62.470 0.360 RESID 236 (P): CB 32.270 32.270 32.786 -0.516 RESID 237 (E): N 113.540 113.540 117.938 -4.398 RESID 237 (E): HA 4.380 4.380 4.012 0.368 RESID 237 (E): C 176.690 176.690 178.524 -1.834 RESID 237 (E): CA 53.750 53.750 54.404 -0.653 RESID 237 (E): CB 33.220 33.220 31.163 2.057 RESID 237 (E): H 7.930 7.930 8.429 -0.499 RESID 238 (Y): N 119.400 119.400 121.383 -1.983 RESID 238 (Y): HA 4.000 4.000 4.265 -0.265 RESID 238 (Y): C 177.610 177.610 176.332 1.278 RESID 238 (Y): CA 62.630 62.630 59.697 2.933 RESID 238 (Y): CB 37.740 37.740 38.377 -0.637 RESID 238 (Y): H 8.490 8.490 8.192 0.298 RESID 239 (G): N 104.160 104.160 103.237 0.923 RESID 239 (G): C 173.350 173.350 173.020 0.330 RESID 239 (G): CA 45.270 45.270 44.135 1.135 RESID 239 (G): H 7.960 7.960 8.297 -0.337 RESID 240 (A): N 121.860 121.860 123.862 -2.002 RESID 240 (A): HA 4.170 4.170 4.997 -0.827 RESID 240 (A): C 172.160 172.160 174.404 -2.244 RESID 240 (A): CA 50.110 50.110 49.025 1.085 RESID 240 (A): CB 20.930 20.930 19.909 1.021 RESID 240 (A): H 6.910 6.910 7.816 -0.906 RESID 241 (P): HA 4.550 4.550 3.728 0.822 RESID 241 (P): C 176.610 176.610 175.710 0.900 RESID 241 (P): CA 61.520 61.520 62.336 -0.815 RESID 241 (P): CB 33.300 33.300 32.744 0.556 RESID 242 (M): N 114.000 114.000 118.421 -4.421 RESID 242 (M): HA 4.390 4.390 4.408 -0.018 RESID 242 (M): C 173.960 173.960 174.202 -0.242 RESID 242 (M): CA 54.660 54.660 54.103 0.557 RESID 242 (M): CB 34.170 34.170 36.591 -2.421 RESID 242 (M): H 8.040 8.040 7.586 0.454 RESID 243 (N): N 119.570 119.570 119.997 -0.427 RESID 243 (N): HA 4.940 4.940 4.742 0.198 RESID 243 (N): C 174.320 174.320 175.249 -0.929 RESID 243 (N): CA 53.080 53.080 52.461 0.619 RESID 243 (N): CB 38.850 38.850 39.288 -0.438 RESID 243 (N): H 7.960 7.960 8.239 -0.279 RESID 244 (A): N 132.250 132.250 129.378 2.872 RESID 244 (A): C 181.580 181.580 178.290 3.290 RESID 244 (A): CA 55.770 55.770 55.222 0.548 RESID 244 (A): CB 19.030 19.030 18.654 0.376 RESID 244 (A): H 12.110 12.110 8.248 3.862 RESID 245 (A): N 125.780 125.780 121.036 4.744 RESID 245 (A): HA 3.870 3.870 3.982 -0.112 RESID 245 (A): C 180.640 180.640 179.681 0.959 RESID 245 (A): CA 55.660 55.660 55.154 0.506 RESID 245 (A): CB 17.840 17.840 18.074 -0.234 RESID 245 (A): H 10.240 10.240 8.366 1.874 RESID 246 (K): N 119.810 119.810 119.163 0.647 RESID 246 (K): HA 3.830 3.830 4.091 -0.261 RESID 246 (K): C 180.500 180.500 178.521 1.979 RESID 246 (K): CA 59.900 59.900 59.302 0.598 RESID 246 (K): CB 31.320 31.320 32.597 -1.277 RESID 246 (K): H 8.470 8.470 8.017 0.453 RESID 247 (W): N 121.170 121.170 121.870 -0.700 RESID 247 (W): HA 4.620 4.620 4.461 0.159 RESID 247 (W): C 176.510 176.510 177.740 -1.230 RESID 247 (W): CA 59.820 59.820 60.168 -0.348 RESID 247 (W): CB 29.570 29.570 29.743 -0.173 RESID 247 (W): H 8.330 8.330 8.325 0.005 RESID 248 (A): N 119.130 119.130 121.427 -2.297 RESID 248 (A): HA 4.540 4.540 3.833 0.707 RESID 248 (A): C 182.110 182.110 179.041 3.069 RESID 248 (A): CA 54.190 54.190 55.127 -0.938 RESID 248 (A): CB 18.710 18.710 18.086 0.624 RESID 248 (A): H 7.990 7.990 8.703 -0.713 RESID 249 (K): N 116.000 116.000 118.309 -2.309 RESID 249 (K): HA 3.970 3.970 3.980 -0.010 RESID 249 (K): C 179.380 179.380 179.025 0.355 RESID 249 (K): CA 58.710 58.710 59.426 -0.716 RESID 249 (K): CB 32.510 32.510 32.508 0.002 RESID 249 (K): H 6.900 6.900 7.782 -0.882 RESID 250 (V): N 122.270 122.270 116.410 5.860 RESID 250 (V): HA 3.340 3.340 3.594 -0.254 RESID 250 (V): C 178.160 178.160 177.581 0.579 RESID 250 (V): CA 66.760 66.760 66.206 0.554 RESID 250 (V): CB 30.840 30.840 31.346 -0.506 RESID 250 (V): H 7.050 7.050 7.827 -0.777 RESID 251 (E): N 120.520 120.520 120.057 0.463 RESID 251 (E): HA 3.180 3.180 3.985 -0.805 RESID 251 (E): C 179.480 179.480 178.961 0.519 RESID 251 (E): CA 60.690 60.690 58.541 2.149 RESID 251 (E): CB 28.070 28.070 29.215 -1.145 RESID 251 (E): H 8.020 8.020 8.605 -0.585 RESID 252 (G): N 102.930 102.930 107.750 -4.820 RESID 252 (G): C 176.920 176.920 176.315 0.605 RESID 252 (G): CA 47.410 47.410 47.022 0.388 RESID 252 (G): H 7.830 7.830 7.948 -0.118 RESID 253 (M): N 123.200 123.200 121.071 2.129 RESID 253 (M): HA 4.250 4.250 4.114 0.136 RESID 253 (M): C 179.370 179.370 177.958 1.412 RESID 253 (M): CA 59.300 59.300 59.297 0.002 RESID 253 (M): CB 33.930 33.930 32.592 1.338 RESID 253 (M): H 7.890 7.890 7.943 -0.053 RESID 254 (I): N 120.150 120.150 120.016 0.134 RESID 254 (I): HA 3.560 3.560 3.624 -0.064 RESID 254 (I): C 177.250 177.250 178.131 -0.881 RESID 254 (I): CA 66.520 66.520 64.892 1.628 RESID 254 (I): CB 38.290 38.290 36.565 1.725 RESID 254 (I): H 8.260 8.260 8.148 0.112 RESID 255 (H): N 119.810 119.810 119.804 0.006 RESID 255 (H): HA 4.000 4.000 4.256 -0.256 RESID 255 (H): C 176.460 176.460 177.536 -1.076 RESID 255 (H): CA 60.330 60.330 59.658 0.672 RESID 255 (H): CB 31.630 31.630 29.593 2.037 RESID 255 (H): H 8.900 8.900 8.299 0.601 RESID 256 (G): N 103.160 103.160 106.337 -3.177 RESID 256 (G): C 176.320 176.320 175.985 0.335 RESID 256 (G): CA 46.890 46.890 46.768 0.122 RESID 256 (G): H 8.030 8.030 8.222 -0.192 RESID 257 (K): N 119.510 119.510 121.276 -1.766 RESID 257 (K): HA 4.000 4.000 4.223 -0.223 RESID 257 (K): C 178.660 178.660 179.249 -0.589 RESID 257 (K): CA 56.490 56.490 56.754 -0.264 RESID 257 (K): CB 31.550 31.550 31.758 -0.208 RESID 257 (K): H 7.120 7.120 7.774 -0.654 RESID 258 (L): N 120.570 120.570 120.655 -0.085 RESID 258 (L): HA 3.930 3.930 4.017 -0.087 RESID 258 (L): C 177.230 177.230 177.454 -0.224 RESID 258 (L): CA 57.520 57.520 57.194 0.326 RESID 258 (L): CB 42.970 42.970 41.328 1.642 RESID 258 (L): H 8.060 8.060 8.252 -0.192 RESID 259 (E): N 114.590 114.590 115.191 -0.601 RESID 259 (E): HA 4.280 4.280 4.136 0.144 RESID 259 (E): C 176.230 176.230 176.785 -0.555 RESID 259 (E): CA 55.340 55.340 56.190 -0.850 RESID 259 (E): CB 29.330 29.330 29.522 -0.192 RESID 259 (E): H 7.330 7.330 7.688 -0.358 RESID 260 (S): N 115.240 115.240 117.819 -2.579 RESID 260 (S): HA 4.490 4.490 4.352 0.138 RESID 260 (S): C 173.770 173.770 174.878 -1.108 RESID 260 (S): CA 58.350 58.350 58.754 -0.404 RESID 260 (S): CB 65.090 65.090 63.669 1.421 RESID 260 (S): H 7.130 7.130 7.523 -0.393 RESID 261 (S): C 174.600 174.600 174.814 -0.214 RESID 261 (S): CA 59.980 59.980 60.172 -0.192 RESID 261 (S): CB 63.750 63.750 63.283 0.467 RESID 262 (E): N 121.800 121.800 122.228 -0.428 RESID 262 (E): HA 4.470 4.470 4.493 -0.023 RESID 262 (E): C 174.650 174.650 175.046 -0.396 RESID 262 (E): CA 55.620 55.620 55.270 0.350 RESID 262 (E): CB 30.210 30.210 29.279 0.931 RESID 262 (E): H 7.840 7.840 8.449 -0.609 RESID 263 (V): N 124.080 124.080 125.630 -1.550 RESID 263 (V): HA 4.250 4.250 4.370 -0.120 RESID 263 (V): C 174.460 174.460 173.908 0.552 RESID 263 (V): CA 59.820 59.820 58.697 1.123 RESID 263 (V): CB 33.620 33.620 32.857 0.763 RESID 263 (V): H 8.020 8.020 8.083 -0.063 RESID 264 (P): HA 4.520 4.520 4.389 0.131 RESID 266 (N): C 176.490 176.490 177.167 -0.677 RESID 266 (N): CA 54.780 54.780 56.168 -1.388 RESID 266 (N): CB 38.060 38.060 37.511 0.549 RESID 267 (L): N 120.680 120.680 122.863 -2.183 RESID 267 (L): HA 4.010 4.010 3.922 0.088 RESID 267 (L): C 178.050 178.050 178.230 -0.180 RESID 267 (L): CA 58.830 58.830 58.055 0.775 RESID 267 (L): CB 42.340 42.340 41.792 0.548 RESID 267 (L): H 7.660 7.660 7.699 -0.039 RESID 268 (K): N 116.740 116.740 118.693 -1.953 RESID 268 (K): HA 3.730 3.730 3.784 -0.054 RESID 268 (K): C 178.520 178.520 178.710 -0.190 RESID 268 (K): CA 61.800 61.800 59.913 1.887 RESID 268 (K): CB 32.110 32.110 32.334 -0.224 RESID 268 (K): H 8.280 8.280 8.534 -0.254 RESID 269 (A): N 121.270 121.270 122.392 -1.122 RESID 269 (A): HA 4.240 4.240 4.124 0.116 RESID 269 (A): C 180.890 180.890 179.889 1.001 RESID 269 (A): CA 55.180 55.180 55.047 0.133 RESID 269 (A): CB 18.470 18.470 18.244 0.227 RESID 269 (A): H 7.710 7.710 8.006 -0.296 RESID 270 (L): N 119.980 119.980 119.641 0.339 RESID 270 (L): HA 4.090 4.090 3.953 0.137 RESID 270 (L): C 179.330 179.330 179.562 -0.232 RESID 270 (L): CA 58.070 58.070 57.610 0.460 RESID 270 (L): CB 42.420 42.420 41.210 1.210 RESID 270 (L): H 7.750 7.750 8.484 -0.734 RESID 271 (V): N 118.450 118.450 119.784 -1.334 RESID 271 (V): HA 3.830 3.830 3.946 -0.116 RESID 271 (V): C 177.110 177.110 178.150 -1.040 RESID 271 (V): CA 67.710 67.710 66.782 0.928 RESID 271 (V): CB 31.710 31.710 30.834 0.876 RESID 271 (V): H 8.560 8.560 8.578 -0.018 RESID 272 (A): N 122.560 122.560 122.387 0.173 RESID 272 (A): HA 3.880 3.880 3.979 -0.099 RESID 272 (A): C 178.700 178.700 179.537 -0.837 RESID 272 (A): CA 56.130 56.130 55.483 0.646 RESID 272 (A): CB 18.390 18.390 18.236 0.154 RESID 272 (A): H 8.120 8.120 8.378 -0.258 RESID 273 (E): N 117.290 117.290 119.379 -2.089 RESID 273 (E): HA 3.990 3.990 4.035 -0.045 RESID 273 (E): C 178.630 178.630 179.067 -0.437 RESID 273 (E): CA 60.140 60.140 59.351 0.789 RESID 273 (E): CB 29.970 29.970 29.643 0.327 RESID 273 (E): H 7.670 7.670 8.167 -0.497 RESID 274 (L): N 120.450 120.450 121.529 -1.079 RESID 274 (L): HA 4.000 4.000 4.031 -0.031 RESID 274 (L): C 178.400 178.400 178.710 -0.310 RESID 274 (L): CA 58.910 58.910 58.150 0.760 RESID 274 (L): CB 43.530 43.530 42.073 1.457 RESID 274 (L): H 8.420 8.420 8.490 -0.070 RESID 275 (I): N 117.580 117.580 120.266 -2.686 RESID 275 (I): HA 3.530 3.530 3.543 -0.013 RESID 275 (I): C 178.850 178.850 178.059 0.791 RESID 275 (I): CA 66.080 66.080 65.810 0.270 RESID 275 (I): CB 38.770 38.770 37.646 1.124 RESID 275 (I): H 8.700 8.700 8.419 0.281 RESID 276 (E): N 119.100 119.100 119.168 -0.068 RESID 276 (E): HA 4.000 4.000 4.065 -0.065 RESID 276 (E): C 178.540 178.540 179.692 -1.152 RESID 276 (E): CA 60.450 60.450 59.273 1.177 RESID 276 (E): CB 30.520 30.520 29.250 1.270 RESID 276 (E): H 7.950 7.950 8.261 -0.311 RESID 277 (L): N 120.590 120.590 119.658 0.932 RESID 277 (L): HA 4.220 4.220 4.076 0.144 RESID 277 (L): C 179.520 179.520 179.150 0.370 RESID 277 (L): CA 58.350 58.350 57.909 0.441 RESID 277 (L): CB 43.290 43.290 40.950 2.340 RESID 277 (L): H 8.550 8.550 8.575 -0.025 RESID 278 (R): N 116.470 116.470 118.358 -1.888 RESID 278 (R): HA 3.740 3.740 4.136 -0.396 RESID 278 (R): C 179.190 179.190 179.066 0.124 RESID 278 (R): CA 61.680 61.680 59.766 1.915 RESID 278 (R): CB 31.400 31.400 30.155 1.245 RESID 278 (R): H 8.590 8.590 8.579 0.011 RESID 279 (A): N 120.470 120.470 123.019 -2.549 RESID 279 (A): HA 3.910 3.910 4.062 -0.152 RESID 279 (A): C 181.350 181.350 179.581 1.769 RESID 279 (A): CA 55.700 55.700 55.311 0.389 RESID 279 (A): CB 17.280 17.280 18.435 -1.155 RESID 279 (A): H 8.050 8.050 8.420 -0.370 RESID 280 (Q): N 120.070 120.070 117.703 2.367 RESID 280 (Q): HA 4.020 4.020 4.053 -0.033 RESID 280 (Q): C 179.490 179.490 178.579 0.911 RESID 280 (Q): CA 59.300 59.300 58.480 0.820 RESID 280 (Q): CB 29.180 29.180 28.770 0.410 RESID 280 (Q): H 8.300 8.300 8.229 0.071 RESID 281 (M): N 119.810 119.810 121.174 -1.364 RESID 281 (M): HA 3.730 3.730 4.241 -0.511 RESID 281 (M): C 177.490 177.490 178.108 -0.618 RESID 281 (M): CA 60.690 60.690 58.130 2.559 RESID 281 (M): CB 33.930 33.930 32.481 1.449 RESID 281 (M): H 8.420 8.420 8.425 -0.005 RESID 282 (M): N 114.000 114.000 118.433 -4.433 RESID 282 (M): HA 3.880 3.880 4.299 -0.419 RESID 282 (M): C 177.650 177.650 177.992 -0.342 RESID 282 (M): CA 58.670 58.670 57.599 1.071 RESID 282 (M): CB 33.300 33.300 31.902 1.398 RESID 282 (M): H 7.890 7.890 8.337 -0.447 RESID 283 (A): N 119.970 119.970 122.722 -2.752 RESID 283 (A): HA 4.140 4.140 4.105 0.035 RESID 283 (A): C 180.580 180.580 179.011 1.569 RESID 283 (A): CA 54.110 54.110 54.909 -0.799 RESID 283 (A): CB 17.680 17.680 18.119 -0.439 RESID 283 (A): H 7.580 7.580 8.167 -0.587 RESID 284 (L): N 120.920 120.920 118.448 2.472 RESID 284 (L): HA 3.960 3.960 4.230 -0.270 RESID 284 (L): C 177.910 177.910 179.546 -1.636 RESID 284 (L): CA 57.920 57.920 57.191 0.729 RESID 284 (L): CB 42.500 42.500 42.250 0.250 RESID 284 (L): H 7.460 7.460 7.955 -0.495 RESID 285 (L): N 116.470 116.470 121.841 -5.371 RESID 285 (L): HA 3.680 3.680 4.060 -0.380 RESID 285 (L): C 178.310 178.310 177.092 1.218 RESID 285 (L): CA 57.440 57.440 57.703 -0.263 RESID 285 (L): CB 43.050 43.050 42.225 0.825 RESID 285 (L): H 6.980 6.980 8.509 -1.529 RESID 286 (Y): N 111.080 111.080 113.825 -2.745 RESID 286 (Y): HA 4.900 4.900 4.572 0.328 RESID 286 (Y): C 176.090 176.090 176.151 -0.061 RESID 286 (Y): CA 56.050 56.050 56.936 -0.886 RESID 286 (Y): CB 40.910 40.910 37.480 3.430 RESID 286 (Y): H 7.660 7.660 8.010 -0.350 RESID 287 (G): N 108.260 108.260 110.404 -2.144 RESID 287 (G): CA 44.320 44.320 43.675 0.645 RESID 287 (G): H 7.750 7.750 7.535 0.215 RESID 289 (I): HA 3.490 3.490 4.184 -0.694 RESID 289 (I): CA 63.580 63.580 60.382 3.198 RESID 289 (I): CB 38.280 38.280 39.117 -0.837 RESID 290 (G): CA 45.740 45.740 44.685 1.054 N HA C CA CB H RESID 71 (T): -3.472 -0.049 1.095 0.187 1.682 -0.725 RESID 72 (L): -0.247 ----- -0.210 -0.999 0.444 0.475 RESID 73 (D): -2.233 -0.035 0.937 0.460 0.273 -0.298 RESID 74 (V): 2.147 -0.004 1.134 0.344 0.094 -0.004 RESID 75 (L): 0.887 0.123 -0.095 -0.139 1.900 -0.301 RESID 76 (R): -1.339 -0.311 -0.869 1.137 0.390 -0.362 RESID 77 (G): -2.515 ----- -0.128 0.382 ----- -0.747 RESID 78 (E): -2.384 0.088 0.221 0.195 1.732 -0.022 RESID 79 (L): -5.802 0.477 1.083 -1.444 2.974 -0.184 RESID 80 (R): 1.186 -0.257 -0.208 2.103 1.375 -0.457 RESID 81 (G): 0.300 ----- -2.758 0.924 ----- 0.620 RESID 82 (Q): ----- ----- 1.090 -0.466 0.584 ----- RESID 83 (R): -2.459 -0.030 -0.904 -0.203 -0.564 -0.948 RESID 84 (E): -0.677 -0.203 -0.332 1.260 0.334 -0.276 RESID 85 (A): 0.590 0.077 0.884 0.298 -0.450 0.038 RESID 86 (F): -0.473 0.003 0.267 0.001 0.075 -0.801 RESID 87 (L): -2.979 0.083 0.222 -0.384 0.099 -0.965 RESID 88 (S): -0.849 -0.081 -1.302 0.891 ----- -0.496 RESID 89 (E): -1.148 -0.069 -0.201 0.005 0.225 -0.557 RESID 90 (I): 0.114 -0.295 -0.911 0.814 -0.294 -0.664 RESID 91 (I): -1.526 -0.391 -0.020 2.669 0.417 -0.367 RESID 92 (K): -2.006 -0.048 -1.097 -0.343 0.447 -0.812 RESID 93 (S): 0.628 0.082 0.008 -1.923 1.035 -0.113 RESID 94 (D): 3.658 0.277 1.355 -0.881 0.835 -0.216 RESID 95 (G): 0.384 ----- -0.983 -1.342 ----- 0.296 RESID 97 (F): ----- 0.210 -0.887 0.425 -0.950 ----- RESID 98 (T): -0.663 0.313 1.747 0.745 0.421 -0.119 RESID 99 (I): -2.225 0.283 -0.516 -2.927 -0.653 1.139 RESID 100 (L): -0.603 0.117 2.321 -0.615 -0.788 -0.752 RESID 101 (Q): 3.149 -0.050 ----- 0.553 3.166 0.050 RESID 102 (L): ----- ----- -0.446 0.706 -0.283 ----- RESID 103 (V): 0.022 -0.286 -0.405 -0.418 0.702 0.054 RESID 104 (G): 1.126 ----- -0.948 0.825 ----- -0.667 RESID 105 (Y): -1.925 -0.543 -0.650 3.987 -0.306 -0.017 RESID 106 (L): -1.368 -0.034 0.204 0.147 0.950 -0.857 RESID 107 (R): -2.136 -0.243 1.089 1.099 2.006 0.380 RESID 108 (V): 2.690 -0.255 0.004 1.512 -0.835 0.310 RESID 109 (V): -7.431 0.850 -2.315 -3.657 -1.254 -0.310 RESID 110 (D): 3.437 0.269 -1.417 2.269 4.666 -1.213 RESID 111 (T): -10.859 1.114 -1.803 -5.543 0.849 -1.575 RESID 112 (D): -3.870 -0.519 0.275 0.008 -1.093 0.692 RESID 113 (L): 2.280 -0.096 3.651 -0.771 -0.892 1.690 RESID 114 (L): -3.171 -0.092 0.217 -0.350 -0.528 0.007 RESID 115 (L): 1.143 -0.218 -2.534 1.191 3.727 -0.062 RESID 116 (K): -2.070 -0.225 0.575 0.349 -0.675 -0.215 RESID 117 (V): -0.647 -0.420 -0.096 1.510 -0.113 0.036 RESID 118 (D): 4.805 -0.247 0.190 0.891 0.849 0.494 RESID 119 (S): 2.642 -0.067 1.057 -0.390 0.009 -0.357 RESID 120 (T): 6.031 -0.021 0.693 1.325 -0.114 0.559 RESID 121 (K): -0.618 0.004 0.160 0.505 2.337 -0.936 RESID 122 (V): -0.210 -0.395 2.243 2.764 0.940 -0.318 RESID 123 (D): 1.724 0.191 0.408 -0.154 1.134 -0.012 RESID 124 (E): 0.399 -0.066 0.891 0.863 0.451 0.466 RESID 125 (A): -2.097 -0.194 -0.857 0.320 1.638 -0.010 RESID 126 (G): 0.461 ----- -0.219 0.533 ----- -0.362 RESID 127 (K): -1.381 -0.093 1.599 0.648 0.571 -0.086 RESID 128 (K): -0.947 0.075 0.900 -1.007 -0.202 -0.664 RESID 129 (V): 0.597 -0.071 -0.633 0.024 0.243 0.017 RESID 130 (K): 0.373 -0.295 -0.215 0.901 1.474 0.509 RESID 131 (A): -4.174 0.158 1.353 0.019 0.288 -0.374 RESID 132 (Y): 0.053 0.284 -1.415 0.028 0.045 -0.265 RESID 133 (L): -2.560 0.267 -0.093 -0.419 -1.369 -0.322 RESID 134 (E): 0.793 -0.236 1.495 1.108 0.251 -0.064 RESID 135 (K): 0.821 -0.100 0.674 0.897 -0.051 0.089 RESID 136 (I): 0.077 0.210 -0.196 0.555 -0.762 -0.151 RESID 137 (G): -0.476 ----- 0.291 1.042 ----- -0.109 RESID 138 (I): 2.992 -0.158 -0.822 0.284 -0.525 0.262 RESID 139 (R): -2.024 -0.043 0.337 0.010 0.396 -0.229 RESID 140 (G): -3.935 ----- -0.097 0.793 ----- -0.226 RESID 141 (D): ----- 0.007 -1.363 0.234 -0.623 ----- RESID 142 (S): -0.182 0.100 0.343 -0.578 2.666 -0.037 RESID 143 (V): 2.192 -0.167 -0.538 2.009 -0.519 0.649 RESID 144 (E): 0.098 -0.219 -1.598 3.611 -0.945 1.835 RESID 145 (A): -2.892 -0.019 0.842 0.323 1.181 0.405 RESID 146 (A): -1.762 0.086 -0.105 0.141 0.045 -0.051 RESID 147 (L): 1.774 -0.206 0.540 0.523 1.261 0.160 RESID 148 (D): 2.059 0.314 0.921 0.513 -0.192 0.526 RESID 149 (N): -0.269 0.143 0.186 -0.122 0.059 -0.176 RESID 150 (L): 2.163 -0.200 -1.116 0.794 0.451 0.021 RESID 151 (M): -4.095 0.062 0.907 -2.215 -1.730 0.604 RESID 152 (I): -0.395 0.125 0.390 1.682 2.025 -0.021 RESID 153 (K): -0.795 0.158 0.070 1.121 1.311 -0.500 RESID 154 (V): 0.142 0.044 -0.063 0.229 1.056 0.218 RESID 155 (Y): 0.207 -0.026 0.450 2.128 0.585 0.130 RESID 156 (E): -0.639 0.113 0.805 -0.272 0.667 -0.144 RESID 157 (I): 1.303 0.169 -0.553 -0.152 1.104 -0.094 RESID 158 (T): -1.080 0.066 -0.364 -1.727 0.826 -0.260 RESID 159 (K): 1.196 0.012 -0.212 0.256 -0.375 -0.182 RESID 160 (G): 0.776 ----- 0.982 0.877 ----- -0.379 RESID 161 (T): -1.061 -0.222 1.038 1.267 -1.709 0.662 RESID 162 (V): -1.369 0.357 1.073 -2.399 0.777 -0.878 RESID 163 (E): 8.312 0.059 1.393 0.277 0.954 0.078 RESID 164 (S): 2.556 -0.435 2.691 2.242 -0.095 0.341 RESID 165 (S): ----- ----- 1.019 1.291 -1.379 ----- RESID 166 (A): -2.485 -0.256 1.214 1.654 -1.181 -0.275 RESID 167 (Q): -1.134 0.244 1.371 -0.571 0.237 -0.354 RESID 168 (G): -0.580 ----- 0.960 0.906 ----- -0.044 RESID 169 (T): -5.130 0.164 0.178 -0.109 0.706 -0.095 RESID 170 (D): -0.910 -0.264 1.472 2.176 -0.647 -0.081 RESID 171 (S): 4.225 -0.141 0.742 0.845 -0.095 0.541 RESID 172 (E): -0.479 0.017 0.957 0.108 -0.099 -0.179 RESID 173 (E): 1.157 -0.007 0.083 0.964 0.740 0.870 RESID 174 (L): 0.835 0.171 -0.004 -0.081 -0.230 0.386 RESID 175 (K): -0.456 -0.158 -0.613 1.736 0.829 -0.168 RESID 176 (T): -2.405 -0.224 0.281 0.289 1.029 -0.236 RESID 177 (L): 0.942 -0.206 -0.218 -0.093 1.023 -0.492 RESID 178 (L): -2.244 0.093 0.323 0.440 1.088 0.227 RESID 179 (L): -1.974 -0.051 -0.071 0.787 1.344 -0.480 RESID 180 (K): 1.687 0.194 -0.164 -0.844 -0.617 -0.681 RESID 181 (F): -0.208 0.584 0.433 -3.275 -0.362 0.019 RESID 182 (S): -2.035 -0.083 0.246 -0.295 0.941 -0.036 RESID 183 (E): -1.264 0.053 1.012 0.379 0.406 0.088 RESID 184 (D): 1.146 0.049 1.034 0.001 0.021 0.289 RESID 185 (L): 0.121 0.061 0.500 0.226 0.718 0.336 RESID 186 (K): -0.116 -0.086 0.012 0.884 0.596 0.139 RESID 187 (A): -0.689 -0.100 0.674 -0.084 0.332 -0.251 RESID 188 (E): -0.914 0.175 -0.278 -0.638 0.520 -0.698 RESID 189 (Q): -0.410 0.151 0.926 1.065 0.412 0.147 RESID 190 (E): -2.431 0.517 -0.721 -0.155 0.931 0.129 RESID 191 (L): -2.652 0.178 -0.386 -1.325 0.858 -0.704 RESID 192 (H): -2.935 0.542 -1.424 -3.071 0.406 -0.753 RESID 193 (S): -0.015 0.398 ----- -1.659 1.219 -0.385 RESID 194 (E): ----- ----- -1.757 -1.323 0.186 ----- RESID 195 (A): 0.555 0.115 -0.691 -0.962 0.629 0.296 RESID 196 (K): 2.571 -0.104 1.278 2.475 0.498 0.325 RESID 197 (G): -0.410 ----- 0.216 1.285 ----- 0.610 RESID 198 (G): -1.915 ----- -0.832 -0.082 ----- -0.131 RESID 199 (E): -0.032 -0.086 -0.718 0.296 0.464 -0.331 RESID 200 (A): -0.010 0.007 0.420 0.100 0.224 0.599 RESID 201 (L): -0.464 -0.017 -0.246 -0.173 0.184 -0.715 RESID 202 (L): 0.304 -0.098 0.451 0.922 0.328 -0.143 RESID 203 (S): -1.687 0.035 0.426 -0.129 0.159 -0.336 RESID 204 (S): -0.947 -0.228 0.766 0.731 1.100 -0.632 RESID 205 (M): -0.966 0.033 -0.884 0.532 0.953 -0.248 RESID 206 (K): 2.339 -0.196 -0.444 0.388 -0.146 0.645 RESID 207 (T): 0.039 0.037 -0.331 0.291 0.785 -0.258 RESID 208 (Q): 1.160 0.081 0.386 -0.202 0.144 -0.619 RESID 209 (H): 2.837 -0.484 -1.027 1.489 -1.039 0.699 RESID 210 (D): 1.179 -0.063 1.080 0.140 -0.438 0.339 RESID 211 (E): -1.883 -0.091 0.036 0.087 0.063 -0.201 RESID 212 (L): 2.478 -0.065 -0.143 0.169 0.995 -0.319 RESID 213 (L): -0.546 0.361 0.345 0.777 -0.042 0.134 RESID 214 (K): -2.609 -0.136 1.225 1.243 0.468 -1.006 RESID 215 (K): 1.308 0.011 1.052 0.742 0.452 -0.072 RESID 216 (F): -0.428 -0.157 0.893 0.912 1.260 -0.295 RESID 217 (A): -2.167 -0.174 -0.846 0.356 -1.142 -0.159 RESID 218 (A): -1.791 0.069 0.026 -0.578 0.378 -0.545 RESID 219 (L): -1.391 -0.065 0.867 0.860 -0.671 -0.317 RESID 220 (T): -5.043 -0.038 -0.233 0.033 1.450 -0.093 RESID 221 (P): ----- 0.118 0.201 0.811 1.554 ----- RESID 222 (T): 4.506 -0.315 0.278 2.306 1.651 0.136 RESID 223 (F): -0.552 0.223 -1.795 -0.089 1.240 1.244 RESID 224 (L): 3.380 0.283 -2.206 -0.112 3.550 -0.119 RESID 225 (T): 1.043 0.219 1.254 -1.061 3.363 1.011 RESID 226 (S): -0.434 ----- 1.502 0.479 2.098 0.292 RESID 227 (E): -3.980 0.071 0.979 1.151 0.300 -0.613 RESID 228 (D): -4.013 0.182 -0.743 0.406 1.980 -0.048 RESID 229 (I): -7.666 0.272 -4.419 -1.357 0.779 -0.342 RESID 230 (S): -2.365 0.970 1.957 0.102 4.135 -0.732 RESID 231 (G): ----- ----- 0.185 0.528 ----- ----- RESID 232 (Y): -3.670 0.040 -0.787 -0.089 0.109 0.057 RESID 233 (L): -0.710 -0.240 -1.217 1.950 -2.740 0.046 RESID 234 (T): -1.466 0.517 -0.544 -0.421 1.468 -0.598 RESID 235 (V): 3.107 -0.202 -1.435 0.857 3.672 -0.152 RESID 236 (P): ----- -0.160 -2.270 0.360 -0.516 ----- RESID 237 (E): -4.398 0.368 -1.834 -0.653 2.057 -0.499 RESID 238 (Y): -1.983 -0.265 1.278 2.933 -0.637 0.298 RESID 239 (G): 0.923 ----- 0.330 1.135 ----- -0.337 RESID 240 (A): -2.002 -0.827 -2.244 1.085 1.021 -0.906 RESID 241 (P): ----- 0.822 0.900 -0.815 0.556 ----- RESID 242 (M): -4.421 -0.018 -0.242 0.557 -2.421 0.454 RESID 243 (N): -0.427 0.198 -0.929 0.619 -0.438 -0.279 RESID 244 (A): 2.872 ----- 3.290 0.548 0.376 3.862 RESID 245 (A): 4.744 -0.112 0.959 0.506 -0.234 1.874 RESID 246 (K): 0.647 -0.261 1.979 0.598 -1.277 0.453 RESID 247 (W): -0.700 0.159 -1.230 -0.348 -0.173 0.005 RESID 248 (A): -2.297 0.707 3.069 -0.938 0.624 -0.713 RESID 249 (K): -2.309 -0.010 0.355 -0.716 0.002 -0.882 RESID 250 (V): 5.860 -0.254 0.579 0.554 -0.506 -0.777 RESID 251 (E): 0.463 -0.805 0.519 2.149 -1.145 -0.585 RESID 252 (G): -4.820 ----- 0.605 0.388 ----- -0.118 RESID 253 (M): 2.129 0.136 1.412 0.002 1.338 -0.053 RESID 254 (I): 0.134 -0.064 -0.881 1.628 1.725 0.112 RESID 255 (H): 0.006 -0.256 -1.076 0.672 2.037 0.601 RESID 256 (G): -3.177 ----- 0.335 0.122 ----- -0.192 RESID 257 (K): -1.766 -0.223 -0.589 -0.264 -0.208 -0.654 RESID 258 (L): -0.085 -0.087 -0.224 0.326 1.642 -0.192 RESID 259 (E): -0.601 0.144 -0.555 -0.850 -0.192 -0.358 RESID 260 (S): -2.579 0.138 -1.108 -0.404 1.421 -0.393 RESID 261 (S): ----- ----- -0.214 -0.192 0.467 ----- RESID 262 (E): -0.428 -0.023 -0.396 0.350 0.931 -0.609 RESID 263 (V): -1.550 -0.120 0.552 1.123 0.763 -0.063 RESID 264 (P): ----- 0.131 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.677 -1.388 0.549 ----- RESID 267 (L): -2.183 0.088 -0.180 0.775 0.548 -0.039 RESID 268 (K): -1.953 -0.054 -0.190 1.887 -0.224 -0.254 RESID 269 (A): -1.122 0.116 1.001 0.133 0.227 -0.296 RESID 270 (L): 0.339 0.137 -0.232 0.460 1.210 -0.734 RESID 271 (V): -1.334 -0.116 -1.040 0.928 0.876 -0.018 RESID 272 (A): 0.173 -0.099 -0.837 0.646 0.154 -0.258 RESID 273 (E): -2.089 -0.045 -0.437 0.789 0.327 -0.497 RESID 274 (L): -1.079 -0.031 -0.310 0.760 1.457 -0.070 RESID 275 (I): -2.686 -0.013 0.791 0.270 1.124 0.281 RESID 276 (E): -0.068 -0.065 -1.152 1.177 1.270 -0.311 RESID 277 (L): 0.932 0.144 0.370 0.441 2.340 -0.025 RESID 278 (R): -1.888 -0.396 0.124 1.915 1.245 0.011 RESID 279 (A): -2.549 -0.152 1.769 0.389 -1.155 -0.370 RESID 280 (Q): 2.367 -0.033 0.911 0.820 0.410 0.071 RESID 281 (M): -1.364 -0.511 -0.618 2.559 1.449 -0.005 RESID 282 (M): -4.433 -0.419 -0.342 1.071 1.398 -0.447 RESID 283 (A): -2.752 0.035 1.569 -0.799 -0.439 -0.587 RESID 284 (L): 2.472 -0.270 -1.636 0.729 0.250 -0.495 RESID 285 (L): -5.371 -0.380 1.218 -0.263 0.825 -1.529 RESID 286 (Y): -2.745 0.328 -0.061 -0.886 3.430 -0.350 RESID 287 (G): -2.144 ----- ----- 0.645 ----- 0.215 RESID 289 (I): ----- -0.694 ----- 3.198 -0.837 ----- RESID 290 (G): ----- ----- ----- 1.054 ----- ----- DATA CS_STAT_INFO N RMS: 2.525 ppm Count: 203 Average Difference: 0.558 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 222 Average Difference: 0.011 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 212 Average Difference: -0.088 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 217 Average Difference: -0.334 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 199 Average Difference: -0.511 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 203 Average Difference: 0.095 +/- 0.580 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 121.837 4.763 RESID 70 (K): HA 4.360 4.360 4.149 0.211 RESID 70 (K): C 176.000 176.000 174.760 1.240 RESID 70 (K): CA 56.450 56.450 56.942 -0.492 RESID 70 (K): CB 33.850 33.850 32.370 1.480 RESID 70 (K): H 8.530 8.530 8.457 0.073 RESID 71 (T): N 111.030 111.030 114.761 -3.731 RESID 71 (T): HA 4.400 4.400 4.536 -0.136 RESID 71 (T): C 175.650 175.650 175.320 0.330 RESID 71 (T): CA 60.610 60.610 60.184 0.425 RESID 71 (T): CB 71.520 71.520 70.165 1.355 RESID 71 (T): H 7.390 7.390 7.917 -0.527 RESID 72 (L): N 121.560 121.560 122.690 -1.130 RESID 72 (L): C 177.870 177.870 177.667 0.203 RESID 72 (L): CA 58.480 58.480 58.314 0.166 RESID 72 (L): CB 42.180 42.180 42.013 0.167 RESID 72 (L): H 8.980 8.980 8.668 0.312 RESID 73 (D): N 115.530 115.530 117.104 -1.574 RESID 73 (D): HA 4.330 4.330 4.401 -0.071 RESID 73 (D): C 179.290 179.290 178.265 1.025 RESID 73 (D): CA 57.840 57.840 57.498 0.342 RESID 73 (D): CB 40.830 40.830 40.565 0.265 RESID 73 (D): H 8.270 8.270 8.732 -0.462 RESID 74 (V): N 122.330 122.330 119.869 2.461 RESID 74 (V): HA 3.740 3.740 3.705 0.035 RESID 74 (V): C 178.970 178.970 177.505 1.465 RESID 74 (V): CA 66.360 66.360 66.233 0.128 RESID 74 (V): CB 31.950 31.950 31.898 0.052 RESID 74 (V): H 7.400 7.400 7.358 0.042 RESID 75 (L): N 121.360 121.360 120.423 0.937 RESID 75 (L): HA 4.030 4.030 3.874 0.156 RESID 75 (L): C 179.240 179.240 178.818 0.422 RESID 75 (L): CA 58.230 58.230 58.556 -0.326 RESID 75 (L): CB 42.890 42.890 41.149 1.741 RESID 75 (L): H 8.300 8.300 8.583 -0.283 RESID 76 (R): N 117.230 117.230 119.994 -2.764 RESID 76 (R): HA 3.920 3.920 4.243 -0.323 RESID 76 (R): C 178.290 178.290 179.007 -0.717 RESID 76 (R): CA 60.770 60.770 59.732 1.038 RESID 76 (R): CB 30.210 30.210 29.972 0.238 RESID 76 (R): H 8.520 8.520 8.896 -0.376 RESID 77 (G): N 104.570 104.570 107.464 -2.894 RESID 77 (G): C 176.180 176.180 176.450 -0.270 RESID 77 (G): CA 47.170 47.170 47.049 0.121 RESID 77 (G): H 7.620 7.620 8.310 -0.690 RESID 78 (E): N 120.270 120.270 122.885 -2.615 RESID 78 (E): HA 4.270 4.270 4.093 0.177 RESID 78 (E): C 179.030 179.030 179.263 -0.233 RESID 78 (E): CA 58.870 58.870 59.005 -0.135 RESID 78 (E): CB 31.400 31.400 29.203 2.197 RESID 78 (E): H 8.100 8.100 8.252 -0.152 RESID 79 (L): N 116.000 116.000 120.482 -4.482 RESID 79 (L): HA 4.510 4.510 3.968 0.542 RESID 79 (L): C 179.630 179.630 178.869 0.761 RESID 79 (L): CA 56.690 56.690 57.927 -1.237 RESID 79 (L): CB 44.800 44.800 41.587 3.213 RESID 79 (L): H 8.230 8.230 8.655 -0.425 RESID 80 (R): N 120.020 120.020 119.659 0.361 RESID 80 (R): HA 3.750 3.750 3.936 -0.186 RESID 80 (R): C 178.490 178.490 178.507 -0.017 RESID 80 (R): CA 62.000 62.000 59.985 2.015 RESID 80 (R): CB 31.240 31.240 29.916 1.324 RESID 80 (R): H 8.210 8.210 8.812 -0.602 RESID 81 (G): N 108.090 108.090 106.934 1.156 RESID 81 (G): C 173.540 173.540 176.740 -3.200 RESID 81 (G): CA 48.000 48.000 47.250 0.750 RESID 81 (G): H 8.890 8.890 8.567 0.323 RESID 82 (Q): C 179.540 179.540 179.049 0.491 RESID 82 (Q): CA 58.710 58.710 58.778 -0.068 RESID 82 (Q): CB 29.100 29.100 28.247 0.853 RESID 83 (R): N 118.220 118.220 119.707 -1.487 RESID 83 (R): HA 3.950 3.950 4.019 -0.069 RESID 83 (R): C 177.710 177.710 178.897 -1.187 RESID 83 (R): CA 59.900 59.900 60.325 -0.425 RESID 83 (R): CB 29.650 29.650 30.236 -0.586 RESID 83 (R): H 7.320 7.320 8.769 -1.449 RESID 84 (E): N 118.810 118.810 120.167 -1.357 RESID 84 (E): HA 3.850 3.850 4.193 -0.343 RESID 84 (E): C 178.750 178.750 178.848 -0.098 RESID 84 (E): CA 61.010 61.010 59.230 1.780 RESID 84 (E): CB 29.410 29.410 29.733 -0.323 RESID 84 (E): H 8.450 8.450 8.669 -0.219 RESID 85 (A): N 122.790 122.790 122.857 -0.067 RESID 85 (A): HA 4.190 4.190 4.103 0.087 RESID 85 (A): C 180.360 180.360 179.299 1.061 RESID 85 (A): CA 55.460 55.460 55.269 0.191 RESID 85 (A): CB 18.080 18.080 18.368 -0.288 RESID 85 (A): H 8.420 8.420 8.334 0.086 RESID 86 (F): N 119.400 119.400 119.861 -0.461 RESID 86 (F): HA 4.290 4.290 4.232 0.058 RESID 86 (F): C 177.560 177.560 177.345 0.215 RESID 86 (F): CA 61.640 61.640 61.622 0.018 RESID 86 (F): CB 39.640 39.640 39.304 0.336 RESID 86 (F): H 7.490 7.490 8.154 -0.664 RESID 87 (L): N 117.470 117.470 119.794 -2.324 RESID 87 (L): HA 4.070 4.070 4.048 0.022 RESID 87 (L): C 178.880 178.880 178.601 0.279 RESID 87 (L): CA 57.960 57.960 58.318 -0.358 RESID 87 (L): CB 42.100 42.100 41.685 0.414 RESID 87 (L): H 8.010 8.010 8.528 -0.518 RESID 88 (S): N 113.770 113.770 114.928 -1.158 RESID 88 (S): HA 4.070 4.070 4.141 -0.071 RESID 88 (S): C 175.680 175.680 176.907 -1.227 RESID 88 (S): CA 63.070 63.070 62.530 0.540 RESID 88 (S): H 8.100 8.100 8.394 -0.294 RESID 89 (E): N 120.570 120.570 121.924 -1.354 RESID 89 (E): HA 3.970 3.970 4.060 -0.090 RESID 89 (E): C 178.940 178.940 178.626 0.314 RESID 89 (E): CA 59.260 59.260 59.070 0.190 RESID 89 (E): CB 29.330 29.330 29.244 0.086 RESID 89 (E): H 7.400 7.400 7.886 -0.486 RESID 90 (I): N 119.350 119.350 118.763 0.587 RESID 90 (I): HA 3.690 3.690 3.942 -0.252 RESID 90 (I): C 177.230 177.230 178.981 -1.751 RESID 90 (I): CA 63.470 63.470 62.675 0.795 RESID 90 (I): CB 36.390 36.390 36.866 -0.476 RESID 90 (I): H 7.250 7.250 8.026 -0.776 RESID 91 (I): N 116.350 116.350 119.785 -3.435 RESID 91 (I): HA 3.400 3.400 3.886 -0.486 RESID 91 (I): C 176.690 176.690 177.129 -0.439 RESID 91 (I): CA 65.730 65.730 63.293 2.437 RESID 91 (I): CB 38.770 38.770 38.557 0.213 RESID 91 (I): H 7.860 7.860 8.173 -0.313 RESID 92 (K): N 116.000 116.000 117.288 -1.288 RESID 92 (K): HA 4.140 4.140 4.265 -0.125 RESID 92 (K): C 176.270 176.270 176.848 -0.578 RESID 92 (K): CA 57.480 57.480 56.602 0.877 RESID 92 (K): CB 33.300 33.300 32.987 0.313 RESID 92 (K): H 7.170 7.170 8.045 -0.875 RESID 93 (S): N 114.650 114.650 116.117 -1.467 RESID 93 (S): HA 4.550 4.550 4.550 -0.000 RESID 93 (S): C 173.370 173.370 173.138 0.232 RESID 93 (S): CA 57.240 57.240 58.191 -0.951 RESID 93 (S): CB 65.650 65.650 65.022 0.629 RESID 93 (S): H 7.730 7.730 7.982 -0.252 RESID 94 (D): N 121.230 121.230 124.908 -3.678 RESID 94 (D): HA 4.930 4.930 4.809 0.121 RESID 94 (D): C 176.560 176.560 175.946 0.614 RESID 94 (D): CA 54.510 54.510 54.014 0.496 RESID 94 (D): CB 42.650 42.650 41.530 1.120 RESID 94 (D): H 8.280 8.280 8.591 -0.311 RESID 95 (G): N 109.310 109.310 108.190 1.120 RESID 95 (G): C 171.080 171.080 172.011 -0.931 RESID 95 (G): CA 42.770 42.770 43.077 -0.307 RESID 95 (G): H 8.160 8.160 7.544 0.616 RESID 97 (F): HA 5.140 5.140 4.708 0.432 RESID 97 (F): C 175.230 175.230 176.195 -0.965 RESID 97 (F): CA 56.490 56.490 56.489 0.001 RESID 97 (F): CB 41.620 41.620 40.707 0.913 RESID 98 (T): N 112.600 112.600 117.510 -4.910 RESID 98 (T): HA 4.570 4.570 4.151 0.419 RESID 98 (T): C 176.690 176.690 175.427 1.263 RESID 98 (T): CA 60.290 60.290 61.240 -0.950 RESID 98 (T): CB 71.600 71.600 70.391 1.209 RESID 98 (T): H 8.990 8.990 8.304 0.686 RESID 99 (I): N 119.240 119.240 124.679 -5.439 RESID 99 (I): HA 3.820 3.820 3.565 0.255 RESID 99 (I): C 176.090 176.090 176.592 -0.502 RESID 99 (I): CA 60.140 60.140 63.759 -3.619 RESID 99 (I): CB 36.950 36.950 37.872 -0.922 RESID 99 (I): H 9.230 9.230 7.993 1.237 RESID 100 (L): N 119.660 119.660 118.988 0.672 RESID 100 (L): HA 4.030 4.030 3.917 0.113 RESID 100 (L): C 181.050 181.050 179.143 1.907 RESID 100 (L): CA 57.560 57.560 58.158 -0.598 RESID 100 (L): CB 40.120 40.120 41.026 -0.906 RESID 100 (L): H 7.310 7.310 8.080 -0.770 RESID 101 (Q): N 121.450 121.450 118.337 3.113 RESID 101 (Q): HA 4.250 4.250 4.426 -0.176 RESID 101 (Q): CA 59.700 59.700 59.064 0.636 RESID 101 (Q): CB 31.790 31.790 28.509 3.281 RESID 101 (Q): H 7.790 7.790 7.839 -0.049 RESID 102 (L): C 178.590 178.590 179.126 -0.536 RESID 102 (L): CA 58.630 58.630 58.013 0.618 RESID 102 (L): CB 41.310 41.310 41.588 -0.278 RESID 103 (V): N 118.520 118.520 118.391 0.129 RESID 103 (V): HA 3.420 3.420 3.720 -0.300 RESID 103 (V): C 177.930 177.930 178.391 -0.461 RESID 103 (V): CA 66.040 66.040 66.402 -0.362 RESID 103 (V): CB 31.630 31.630 30.548 1.082 RESID 103 (V): H 8.670 8.670 8.428 0.242 RESID 104 (G): N 109.430 109.430 108.672 0.758 RESID 104 (G): C 174.600 174.600 175.732 -1.132 RESID 104 (G): CA 48.040 48.040 47.324 0.716 RESID 104 (G): H 7.880 7.880 8.165 -0.285 RESID 105 (Y): N 122.270 122.270 124.064 -1.794 RESID 105 (Y): HA 3.880 3.880 4.413 -0.533 RESID 105 (Y): C 176.310 176.310 177.125 -0.815 RESID 105 (Y): CA 64.100 64.100 60.370 3.729 RESID 105 (Y): CB 38.370 38.370 38.798 -0.428 RESID 105 (Y): H 8.170 8.170 8.121 0.049 RESID 106 (L): N 120.100 120.100 121.657 -1.557 RESID 106 (L): HA 3.740 3.740 3.820 -0.080 RESID 106 (L): C 178.280 178.280 178.235 0.045 RESID 106 (L): CA 58.630 58.630 58.201 0.429 RESID 106 (L): CB 42.730 42.730 41.607 1.123 RESID 106 (L): H 7.610 7.610 8.481 -0.871 RESID 107 (R): N 116.670 116.670 118.577 -1.907 RESID 107 (R): HA 3.680 3.680 4.199 -0.519 RESID 107 (R): C 179.480 179.480 178.504 0.976 RESID 107 (R): CA 59.580 59.580 59.272 0.308 RESID 107 (R): CB 31.240 31.240 29.892 1.348 RESID 107 (R): H 8.240 8.240 8.072 0.168 RESID 108 (V): N 121.970 121.970 119.443 2.527 RESID 108 (V): HA 3.400 3.400 3.630 -0.230 RESID 108 (V): C 178.440 178.440 178.273 0.167 RESID 108 (V): CA 67.950 67.950 66.876 1.074 RESID 108 (V): CB 30.440 30.440 31.834 -1.394 RESID 108 (V): H 8.200 8.200 7.770 0.430 RESID 109 (V): N 108.940 108.940 115.552 -6.612 RESID 109 (V): HA 4.240 4.240 3.370 0.870 RESID 109 (V): C 175.070 175.070 177.209 -2.139 RESID 109 (V): CA 62.590 62.590 66.014 -3.424 RESID 109 (V): CB 29.650 29.650 30.890 -1.240 RESID 109 (V): H 7.760 7.760 7.874 -0.114 RESID 110 (D): N 124.670 124.670 121.981 2.689 RESID 110 (D): HA 4.620 4.620 4.273 0.347 RESID 110 (D): C 177.310 177.310 178.535 -1.225 RESID 110 (D): CA 59.980 59.980 58.085 1.895 RESID 110 (D): CB 44.950 44.950 40.815 4.135 RESID 110 (D): H 7.360 7.360 8.569 -1.209 RESID 111 (T): N 102.340 102.340 112.123 -9.783 RESID 111 (T): HA 5.100 5.100 4.006 1.094 RESID 111 (T): C 174.940 174.940 176.213 -1.273 RESID 111 (T): CA 60.650 60.650 65.444 -4.794 RESID 111 (T): CB 69.610 69.610 68.284 1.326 RESID 111 (T): H 6.380 6.380 8.038 -1.658 RESID 112 (D): N 119.750 119.750 122.722 -2.972 RESID 112 (D): HA 3.860 3.860 4.249 -0.389 RESID 112 (D): C 178.850 178.850 177.577 1.273 RESID 112 (D): CA 58.230 58.230 57.264 0.966 RESID 112 (D): CB 39.400 39.400 40.749 -1.349 RESID 112 (D): H 9.050 9.050 8.167 0.883 RESID 113 (L): N 123.910 123.910 120.320 3.590 RESID 113 (L): HA 3.810 3.810 3.816 -0.006 RESID 113 (L): C 182.040 182.040 178.704 3.336 RESID 113 (L): CA 57.320 57.320 57.858 -0.538 RESID 113 (L): CB 40.750 40.750 41.631 -0.881 RESID 113 (L): H 9.710 9.710 7.540 2.170 RESID 114 (L): N 117.640 117.640 117.702 -0.062 RESID 114 (L): HA 4.110 4.110 4.177 -0.067 RESID 114 (L): C 179.540 179.540 179.103 0.437 RESID 114 (L): CA 57.560 57.560 57.266 0.294 RESID 114 (L): CB 41.470 41.470 40.763 0.707 RESID 114 (L): H 8.270 8.270 7.548 0.722 RESID 115 (L): N 116.520 116.520 115.198 1.322 RESID 115 (L): HA 4.140 4.140 4.444 -0.304 RESID 115 (L): C 173.850 173.850 176.670 -2.820 RESID 115 (L): CA 55.420 55.420 54.144 1.276 RESID 115 (L): CB 44.720 44.720 41.346 3.374 RESID 115 (L): H 8.160 8.160 8.092 0.068 RESID 116 (K): N 114.710 114.710 117.557 -2.847 RESID 116 (K): HA 3.810 3.810 4.101 -0.291 RESID 116 (K): C 176.510 176.510 176.441 0.069 RESID 116 (K): CA 57.200 57.200 56.854 0.346 RESID 116 (K): CB 29.020 29.020 29.713 -0.693 RESID 116 (K): H 7.580 7.580 7.688 -0.108 RESID 117 (V): N 119.050 119.050 113.755 5.295 RESID 117 (V): HA 3.610 3.610 4.161 -0.551 RESID 117 (V): C 175.860 175.860 175.590 0.270 RESID 117 (V): CA 63.510 63.510 60.579 2.931 RESID 117 (V): CB 32.350 32.350 33.656 -1.306 RESID 117 (V): H 7.980 7.980 7.446 0.534 RESID 118 (D): N 126.900 126.900 119.952 6.948 RESID 118 (D): HA 4.250 4.250 4.477 -0.227 RESID 118 (D): C 177.700 177.700 177.064 0.636 RESID 118 (D): CA 56.050 56.050 55.536 0.514 RESID 118 (D): CB 42.580 42.580 41.069 1.512 RESID 118 (D): H 8.930 8.930 8.706 0.224 RESID 119 (S): N 124.790 124.790 122.338 2.452 RESID 119 (S): HA 4.070 4.070 4.223 -0.153 RESID 119 (S): C 177.220 177.220 176.208 1.012 RESID 119 (S): CA 61.640 61.640 61.600 0.040 RESID 119 (S): CB 63.510 63.510 63.199 0.311 RESID 119 (S): H 8.560 8.560 8.805 -0.245 RESID 120 (T): N 119.880 119.880 119.022 0.858 RESID 120 (T): HA 4.190 4.190 4.114 0.076 RESID 120 (T): C 177.120 177.120 176.179 0.941 RESID 120 (T): CA 66.280 66.280 66.559 -0.280 RESID 120 (T): CB 68.420 68.420 68.430 -0.010 RESID 120 (T): H 8.310 8.310 7.728 0.582 RESID 121 (K): N 122.270 122.270 122.667 -0.397 RESID 121 (K): HA 4.120 4.120 4.059 0.061 RESID 121 (K): C 178.970 178.970 178.971 -0.001 RESID 121 (K): CA 59.580 59.580 59.404 0.176 RESID 121 (K): CB 34.250 34.250 31.882 2.368 RESID 121 (K): H 7.700 7.700 9.050 -1.350 RESID 122 (V): N 120.070 120.070 119.664 0.406 RESID 122 (V): HA 3.430 3.430 3.916 -0.486 RESID 122 (V): C 179.860 179.860 177.760 2.100 RESID 122 (V): CA 68.580 68.580 65.604 2.976 RESID 122 (V): CB 32.820 32.820 31.890 0.930 RESID 122 (V): H 7.890 7.890 8.219 -0.329 RESID 123 (D): N 122.270 122.270 121.149 1.121 RESID 123 (D): HA 4.470 4.470 4.374 0.096 RESID 123 (D): C 178.630 178.630 178.486 0.144 RESID 123 (D): CA 57.800 57.800 57.793 0.007 RESID 123 (D): CB 42.020 42.020 40.907 1.113 RESID 123 (D): H 8.270 8.270 8.086 0.184 RESID 124 (E): N 119.600 119.600 119.285 0.315 RESID 124 (E): HA 3.970 3.970 4.092 -0.122 RESID 124 (E): C 179.920 179.920 178.998 0.922 RESID 124 (E): CA 60.060 60.060 59.105 0.955 RESID 124 (E): CB 29.970 29.970 29.534 0.436 RESID 124 (E): H 8.610 8.610 8.501 0.109 RESID 125 (A): N 120.070 120.070 122.025 -1.955 RESID 125 (A): HA 3.830 3.830 4.154 -0.324 RESID 125 (A): C 178.760 178.760 179.566 -0.806 RESID 125 (A): CA 55.380 55.380 54.909 0.471 RESID 125 (A): CB 20.140 20.140 18.497 1.643 RESID 125 (A): H 8.420 8.420 8.526 -0.106 RESID 126 (G): N 106.740 106.740 106.480 0.260 RESID 126 (G): C 175.740 175.740 175.881 -0.141 RESID 126 (G): CA 47.290 47.290 46.806 0.484 RESID 126 (G): H 8.200 8.200 8.546 -0.346 RESID 127 (K): N 120.920 120.920 121.839 -0.919 RESID 127 (K): HA 3.930 3.930 3.974 -0.044 RESID 127 (K): C 180.320 180.320 178.664 1.656 RESID 127 (K): CA 60.210 60.210 59.372 0.838 RESID 127 (K): CB 32.980 32.980 32.366 0.614 RESID 127 (K): H 8.000 8.000 7.978 0.022 RESID 128 (K): N 118.400 118.400 119.440 -1.040 RESID 128 (K): HA 4.170 4.170 4.116 0.054 RESID 128 (K): C 180.030 180.030 179.167 0.863 RESID 128 (K): CA 58.750 58.750 59.380 -0.631 RESID 128 (K): CB 32.270 32.270 31.983 0.287 RESID 128 (K): H 7.170 7.170 7.872 -0.702 RESID 129 (V): N 121.050 121.050 120.414 0.636 RESID 129 (V): HA 3.280 3.280 3.433 -0.153 RESID 129 (V): C 177.120 177.120 177.692 -0.572 RESID 129 (V): CA 67.350 67.350 66.913 0.437 RESID 129 (V): CB 31.630 31.630 30.792 0.838 RESID 129 (V): H 7.980 7.980 8.102 -0.122 RESID 130 (K): N 120.040 120.040 119.725 0.315 RESID 130 (K): HA 3.700 3.700 4.045 -0.345 RESID 130 (K): C 178.550 178.550 179.002 -0.452 RESID 130 (K): CA 60.330 60.330 59.000 1.330 RESID 130 (K): CB 33.770 33.770 32.240 1.530 RESID 130 (K): H 8.910 8.910 8.599 0.311 RESID 131 (A): N 119.570 119.570 123.559 -3.989 RESID 131 (A): HA 4.220 4.220 4.090 0.130 RESID 131 (A): C 180.520 180.520 179.259 1.261 RESID 131 (A): CA 55.220 55.220 55.235 -0.015 RESID 131 (A): CB 18.470 18.470 18.127 0.343 RESID 131 (A): H 7.920 7.920 8.249 -0.329 RESID 132 (Y): N 120.510 120.510 120.551 -0.041 RESID 132 (Y): HA 4.460 4.460 4.155 0.305 RESID 132 (Y): C 176.510 176.510 177.787 -1.277 RESID 132 (Y): CA 61.640 61.640 61.897 -0.257 RESID 132 (Y): CB 38.690 38.690 38.792 -0.102 RESID 132 (Y): H 7.930 7.930 8.230 -0.300 RESID 133 (L): N 117.290 117.290 120.073 -2.783 RESID 133 (L): HA 3.840 3.840 3.789 0.051 RESID 133 (L): C 178.610 178.610 179.037 -0.427 RESID 133 (L): CA 57.720 57.720 58.330 -0.609 RESID 133 (L): CB 40.430 40.430 41.823 -1.393 RESID 133 (L): H 8.240 8.240 8.791 -0.551 RESID 134 (E): N 119.140 119.140 117.735 1.405 RESID 134 (E): HA 3.860 3.860 4.171 -0.311 RESID 134 (E): C 180.200 180.200 179.059 1.141 RESID 134 (E): CA 59.940 59.940 58.841 1.099 RESID 134 (E): CB 29.810 29.810 29.334 0.476 RESID 134 (E): H 8.370 8.370 8.484 -0.114 RESID 135 (K): N 121.390 121.390 120.745 0.645 RESID 135 (K): HA 4.000 4.000 4.084 -0.084 RESID 135 (K): C 179.080 179.080 178.380 0.700 RESID 135 (K): CA 59.620 59.620 58.761 0.859 RESID 135 (K): CB 32.270 32.270 32.347 -0.077 RESID 135 (K): H 7.820 7.820 7.712 0.108 RESID 136 (I): N 110.310 110.310 112.194 -1.884 RESID 136 (I): HA 4.300 4.300 4.071 0.229 RESID 136 (I): C 175.520 175.520 176.930 -1.410 RESID 136 (I): CA 62.430 62.430 62.061 0.369 RESID 136 (I): CB 37.980 37.980 39.121 -1.141 RESID 136 (I): H 7.380 7.380 7.524 -0.144 RESID 137 (G): N 106.680 106.680 108.377 -1.697 RESID 137 (G): C 174.160 174.160 173.529 0.631 RESID 137 (G): CA 45.470 45.470 44.509 0.961 RESID 137 (G): H 7.470 7.470 8.029 -0.559 RESID 138 (I): N 124.310 124.310 121.097 3.213 RESID 138 (I): HA 4.200 4.200 4.427 -0.227 RESID 138 (I): C 174.190 174.190 174.894 -0.704 RESID 138 (I): CA 59.380 59.380 58.812 0.568 RESID 138 (I): CB 37.340 37.340 39.093 -1.753 RESID 138 (I): H 8.530 8.530 8.323 0.207 RESID 139 (R): N 125.490 125.490 125.560 -0.070 RESID 139 (R): HA 4.620 4.620 4.559 0.061 RESID 139 (R): C 175.750 175.750 175.880 -0.130 RESID 139 (R): CA 54.660 54.660 54.675 -0.015 RESID 139 (R): CB 33.140 33.140 33.199 -0.059 RESID 139 (R): H 8.240 8.240 8.627 -0.387 RESID 140 (G): N 104.750 104.750 107.435 -2.685 RESID 140 (G): C 172.920 172.920 173.449 -0.529 RESID 140 (G): CA 45.430 45.430 44.691 0.740 RESID 140 (G): H 7.900 7.900 8.211 -0.311 RESID 141 (D): HA 4.510 4.510 4.585 -0.075 RESID 141 (D): C 175.060 175.060 176.720 -1.660 RESID 141 (D): CA 56.170 56.170 55.926 0.244 RESID 141 (D): CB 40.830 40.830 41.674 -0.844 RESID 142 (S): N 110.240 110.240 112.952 -2.712 RESID 142 (S): HA 4.740 4.740 4.654 0.086 RESID 142 (S): C 175.110 175.110 174.518 0.592 RESID 142 (S): CA 55.700 55.700 56.319 -0.619 RESID 142 (S): CB 67.390 67.390 64.589 2.801 RESID 142 (S): H 7.560 7.560 7.513 0.047 RESID 143 (V): N 122.950 122.950 120.548 2.402 RESID 143 (V): HA 3.730 3.730 3.880 -0.150 RESID 143 (V): C 176.230 176.230 177.180 -0.950 RESID 143 (V): CA 66.640 66.640 65.277 1.363 RESID 143 (V): CB 31.240 31.240 31.691 -0.451 RESID 143 (V): H 9.470 9.470 8.913 0.557 RESID 144 (E): N 121.390 121.390 121.581 -0.191 RESID 144 (E): HA 3.640 3.640 4.038 -0.398 RESID 144 (E): C 176.880 176.880 178.739 -1.859 RESID 144 (E): CA 63.310 63.310 59.790 3.520 RESID 144 (E): CB 28.070 28.070 28.362 -0.292 RESID 144 (E): H 9.640 9.640 8.391 1.249 RESID 145 (A): N 118.770 118.770 121.765 -2.995 RESID 145 (A): HA 4.260 4.260 4.214 0.046 RESID 145 (A): C 180.350 180.350 179.605 0.745 RESID 145 (A): CA 54.780 54.780 54.708 0.072 RESID 145 (A): CB 19.190 19.190 17.901 1.289 RESID 145 (A): H 7.860 7.860 8.208 -0.348 RESID 146 (A): N 120.920 120.920 122.595 -1.675 RESID 146 (A): HA 4.140 4.140 4.051 0.089 RESID 146 (A): C 179.150 179.150 179.413 -0.263 RESID 146 (A): CA 55.260 55.260 55.096 0.163 RESID 146 (A): CB 18.790 18.790 18.739 0.051 RESID 146 (A): H 8.110 8.110 8.074 0.036 RESID 147 (L): N 118.810 118.810 116.257 2.553 RESID 147 (L): HA 3.880 3.880 4.144 -0.264 RESID 147 (L): C 179.080 179.080 178.592 0.488 RESID 147 (L): CA 58.390 58.390 57.644 0.746 RESID 147 (L): CB 42.260 42.260 40.998 1.262 RESID 147 (L): H 8.360 8.360 8.232 0.128 RESID 148 (D): N 121.620 121.620 120.174 1.446 RESID 148 (D): HA 4.520 4.520 4.253 0.267 RESID 148 (D): C 178.800 178.800 178.162 0.638 RESID 148 (D): CA 58.390 58.390 58.025 0.365 RESID 148 (D): CB 40.750 40.750 40.874 -0.124 RESID 148 (D): H 8.770 8.770 8.483 0.287 RESID 149 (N): N 118.630 118.630 118.593 0.037 RESID 149 (N): HA 4.570 4.570 4.470 0.100 RESID 149 (N): C 177.970 177.970 177.879 0.091 RESID 149 (N): CA 56.010 56.010 56.006 0.004 RESID 149 (N): CB 38.610 38.610 38.452 0.158 RESID 149 (N): H 7.960 7.960 8.312 -0.352 RESID 150 (L): N 120.030 120.030 120.497 -0.467 RESID 150 (L): HA 4.060 4.060 3.860 0.200 RESID 150 (L): C 177.790 177.790 179.081 -1.291 RESID 150 (L): CA 58.870 58.870 58.083 0.787 RESID 150 (L): CB 41.860 41.860 41.819 0.041 RESID 150 (L): H 8.230 8.230 8.245 -0.015 RESID 151 (M): N 115.820 115.820 117.846 -2.026 RESID 151 (M): HA 4.390 4.390 4.034 0.356 RESID 151 (M): C 179.760 179.760 178.993 0.767 RESID 151 (M): CA 57.400 57.400 58.167 -0.767 RESID 151 (M): CB 31.080 31.080 31.580 -0.500 RESID 151 (M): H 8.800 8.800 8.298 0.502 RESID 152 (I): N 120.330 120.330 120.280 0.050 RESID 152 (I): HA 3.840 3.840 3.690 0.150 RESID 152 (I): C 178.660 178.660 178.289 0.371 RESID 152 (I): CA 65.800 65.800 65.859 -0.059 RESID 152 (I): CB 38.450 38.450 37.261 1.189 RESID 152 (I): H 8.540 8.540 8.958 -0.418 RESID 153 (K): N 118.930 118.930 119.978 -1.048 RESID 153 (K): HA 4.200 4.200 4.349 -0.149 RESID 153 (K): C 179.650 179.650 179.701 -0.051 RESID 153 (K): CA 59.980 59.980 58.873 1.107 RESID 153 (K): CB 33.540 33.540 31.881 1.659 RESID 153 (K): H 7.510 7.510 8.029 -0.519 RESID 154 (V): N 119.810 119.810 119.510 0.300 RESID 154 (V): HA 3.630 3.630 3.638 -0.008 RESID 154 (V): C 178.350 178.350 178.534 -0.184 RESID 154 (V): CA 67.230 67.230 66.632 0.598 RESID 154 (V): CB 32.740 32.740 31.764 0.976 RESID 154 (V): H 8.740 8.740 8.155 0.585 RESID 155 (Y): N 118.370 118.370 119.491 -1.121 RESID 155 (Y): HA 4.270 4.270 4.205 0.065 RESID 155 (Y): C 178.580 178.580 178.191 0.389 RESID 155 (Y): CA 62.910 62.910 61.879 1.031 RESID 155 (Y): CB 37.980 37.980 37.163 0.817 RESID 155 (Y): H 8.520 8.520 8.448 0.072 RESID 156 (E): N 119.900 119.900 120.308 -0.408 RESID 156 (E): HA 4.180 4.180 4.254 -0.074 RESID 156 (E): C 179.270 179.270 179.117 0.153 RESID 156 (E): CA 59.380 59.380 59.341 0.039 RESID 156 (E): CB 30.210 30.210 29.575 0.635 RESID 156 (E): H 8.250 8.250 8.843 -0.593 RESID 157 (I): N 119.510 119.510 118.682 0.828 RESID 157 (I): HA 4.080 4.080 3.966 0.114 RESID 157 (I): C 177.890 177.890 178.122 -0.232 RESID 157 (I): CA 63.310 63.310 63.380 -0.070 RESID 157 (I): CB 38.210 38.210 37.260 0.950 RESID 157 (I): H 7.630 7.630 7.825 -0.195 RESID 158 (T): N 114.240 114.240 114.095 0.145 RESID 158 (T): HA 4.130 4.130 4.132 -0.002 RESID 158 (T): C 175.530 175.530 175.536 -0.006 RESID 158 (T): CA 64.460 64.460 65.338 -0.878 RESID 158 (T): CB 69.610 69.610 69.230 0.380 RESID 158 (T): H 7.770 7.770 8.343 -0.573 RESID 159 (K): N 120.280 120.280 118.573 1.707 RESID 159 (K): HA 4.310 4.310 4.374 -0.064 RESID 159 (K): C 177.420 177.420 177.763 -0.343 RESID 159 (K): CA 57.400 57.400 56.161 1.239 RESID 159 (K): CB 33.220 33.220 33.874 -0.654 RESID 159 (K): H 7.890 7.890 8.233 -0.343 RESID 160 (G): N 107.910 107.910 108.127 -0.217 RESID 160 (G): C 174.430 174.430 175.027 -0.597 RESID 160 (G): CA 45.980 45.980 45.309 0.671 RESID 160 (G): H 7.930 7.930 8.051 -0.121 RESID 161 (T): N 113.570 113.570 118.627 -5.057 RESID 161 (T): HA 4.390 4.390 4.434 -0.044 RESID 161 (T): C 174.790 174.790 173.488 1.302 RESID 161 (T): CA 61.960 61.960 62.357 -0.397 RESID 161 (T): CB 70.010 70.010 67.779 2.231 RESID 161 (T): H 7.970 7.970 8.068 -0.098 RESID 162 (V): N 121.980 121.980 125.332 -3.352 RESID 162 (V): HA 4.120 4.120 4.076 0.044 RESID 162 (V): C 176.300 176.300 175.198 1.102 RESID 162 (V): CA 62.830 62.830 60.863 1.967 RESID 162 (V): CB 33.060 33.060 33.337 -0.277 RESID 162 (V): H 8.130 8.130 7.942 0.188 RESID 163 (E): N 124.140 124.140 127.061 -2.921 RESID 163 (E): HA 4.310 4.310 4.075 0.235 RESID 163 (E): C 176.870 176.870 174.748 2.122 RESID 163 (E): CA 57.080 57.080 57.723 -0.643 RESID 163 (E): CB 30.440 30.440 28.291 2.149 RESID 163 (E): H 8.490 8.490 9.760 -1.270 RESID 164 (S): N 116.800 116.800 118.014 -1.214 RESID 164 (S): HA 4.430 4.430 4.729 -0.299 RESID 164 (S): C 174.940 174.940 174.582 0.358 RESID 164 (S): CA 59.070 59.070 58.517 0.553 RESID 164 (S): CB 64.220 64.220 65.842 -1.622 RESID 164 (S): H 8.300 8.300 8.601 -0.301 RESID 165 (S): C 174.660 174.660 172.817 1.843 RESID 165 (S): CA 58.870 58.870 57.991 0.879 RESID 165 (S): CB 64.060 64.060 64.900 -0.841 RESID 166 (A): N 125.490 125.490 124.671 0.819 RESID 166 (A): HA 4.350 4.350 4.485 -0.135 RESID 166 (A): C 177.780 177.780 177.340 0.440 RESID 166 (A): CA 53.000 53.000 52.328 0.673 RESID 166 (A): CB 19.340 19.340 18.238 1.102 RESID 166 (A): H 8.180 8.180 8.335 -0.155 RESID 167 (Q): N 118.690 118.690 123.470 -4.780 RESID 167 (Q): HA 4.340 4.340 4.433 -0.093 RESID 167 (Q): C 176.680 176.680 175.779 0.901 RESID 167 (Q): CA 56.250 56.250 54.444 1.806 RESID 167 (Q): CB 29.650 29.650 31.019 -1.369 RESID 167 (Q): H 8.170 8.170 7.961 0.209 RESID 168 (G): N 109.670 109.670 108.205 1.465 RESID 168 (G): C 174.460 174.460 174.229 0.231 RESID 168 (G): CA 45.670 45.670 44.961 0.709 RESID 168 (G): H 8.250 8.250 8.883 -0.633 RESID 169 (T): N 112.660 112.660 116.445 -3.785 RESID 169 (T): HA 4.360 4.360 4.111 0.249 RESID 169 (T): C 174.720 174.720 174.800 -0.080 RESID 169 (T): CA 62.080 62.080 61.792 0.288 RESID 169 (T): CB 69.930 69.930 69.561 0.369 RESID 169 (T): H 8.070 8.070 8.298 -0.228 RESID 170 (D): N 123.090 123.090 127.044 -3.954 RESID 170 (D): HA 4.700 4.700 4.671 0.029 RESID 170 (D): C 176.130 176.130 175.555 0.575 RESID 170 (D): CA 54.780 54.780 53.141 1.639 RESID 170 (D): CB 42.260 42.260 40.082 2.178 RESID 170 (D): H 8.170 8.170 8.426 -0.256 RESID 171 (S): N 117.110 117.110 118.848 -1.738 RESID 171 (S): HA 4.430 4.430 4.464 -0.034 RESID 171 (S): C 174.770 174.770 175.260 -0.490 RESID 171 (S): CA 57.960 57.960 57.590 0.370 RESID 171 (S): CB 64.940 64.940 64.601 0.339 RESID 171 (S): H 8.450 8.450 7.767 0.683 RESID 172 (E): N 122.970 122.970 122.933 0.037 RESID 172 (E): HA 4.030 4.030 4.011 0.019 RESID 172 (E): C 178.860 178.860 178.423 0.437 RESID 172 (E): CA 59.700 59.700 60.107 -0.407 RESID 172 (E): CB 29.650 29.650 29.431 0.219 RESID 172 (E): H 8.830 8.830 8.981 -0.151 RESID 173 (E): N 119.750 119.750 117.868 1.882 RESID 173 (E): HA 3.980 3.980 4.061 -0.081 RESID 173 (E): C 178.920 178.920 178.513 0.407 RESID 173 (E): CA 60.060 60.060 58.945 1.115 RESID 173 (E): CB 29.730 29.730 28.777 0.953 RESID 173 (E): H 8.580 8.580 8.852 -0.272 RESID 174 (L): N 121.860 121.860 122.045 -0.185 RESID 174 (L): HA 4.180 4.180 4.037 0.142 RESID 174 (L): C 178.210 178.210 178.233 -0.023 RESID 174 (L): CA 57.880 57.880 57.485 0.395 RESID 174 (L): CB 41.150 41.150 41.886 -0.736 RESID 174 (L): H 7.920 7.920 7.321 0.599 RESID 175 (K): N 118.740 118.740 119.711 -0.971 RESID 175 (K): HA 3.780 3.780 3.883 -0.103 RESID 175 (K): C 178.700 178.700 179.163 -0.463 RESID 175 (K): CA 61.170 61.170 60.253 0.917 RESID 175 (K): CB 32.430 32.430 32.158 0.272 RESID 175 (K): H 8.340 8.340 8.662 -0.322 RESID 176 (T): N 113.820 113.820 116.074 -2.254 RESID 176 (T): HA 3.840 3.840 4.047 -0.207 RESID 176 (T): C 176.620 176.620 176.137 0.483 RESID 176 (T): CA 66.910 66.910 66.782 0.128 RESID 176 (T): CB 69.610 69.610 68.534 1.076 RESID 176 (T): H 7.950 7.950 8.370 -0.420 RESID 177 (L): N 124.380 124.380 123.144 1.236 RESID 177 (L): HA 3.830 3.830 4.134 -0.304 RESID 177 (L): C 177.790 177.790 178.305 -0.515 RESID 177 (L): CA 57.990 57.990 58.012 -0.022 RESID 177 (L): CB 42.580 42.580 41.202 1.378 RESID 177 (L): H 7.480 7.480 7.945 -0.465 RESID 178 (L): N 117.230 117.230 118.906 -1.676 RESID 178 (L): HA 3.840 3.840 3.824 0.016 RESID 178 (L): C 179.540 179.540 179.501 0.039 RESID 178 (L): CA 58.390 58.390 57.747 0.643 RESID 178 (L): CB 42.340 42.340 41.340 1.000 RESID 178 (L): H 8.670 8.670 8.483 0.187 RESID 179 (L): N 119.230 119.230 121.226 -1.996 RESID 179 (L): HA 4.080 4.080 4.023 0.057 RESID 179 (L): C 179.310 179.310 179.196 0.114 RESID 179 (L): CA 58.390 58.390 58.375 0.015 RESID 179 (L): CB 42.020 42.020 40.627 1.393 RESID 179 (L): H 7.940 7.940 8.556 -0.616 RESID 180 (K): N 121.910 121.910 120.247 1.663 RESID 180 (K): HA 4.190 4.190 4.173 0.017 RESID 180 (K): C 178.740 178.740 179.243 -0.503 RESID 180 (K): CA 59.180 59.180 58.847 0.333 RESID 180 (K): CB 31.870 31.870 31.944 -0.074 RESID 180 (K): H 7.420 7.420 8.114 -0.694 RESID 181 (F): N 118.220 118.220 119.082 -0.862 RESID 181 (F): HA 4.750 4.750 4.303 0.447 RESID 181 (F): C 178.520 178.520 178.121 0.399 RESID 181 (F): CA 57.080 57.080 60.605 -3.525 RESID 181 (F): CB 37.980 37.980 38.310 -0.330 RESID 181 (F): H 9.000 9.000 8.526 0.474 RESID 182 (S): N 113.300 113.300 114.709 -1.409 RESID 182 (S): HA 3.930 3.930 4.158 -0.228 RESID 182 (S): C 177.080 177.080 176.782 0.298 RESID 182 (S): CA 62.000 62.000 62.021 -0.021 RESID 182 (S): CB 63.510 63.510 63.131 0.379 RESID 182 (S): H 8.620 8.620 8.868 -0.248 RESID 183 (E): N 121.540 121.540 122.090 -0.550 RESID 183 (E): HA 4.070 4.070 4.043 0.027 RESID 183 (E): C 179.860 179.860 178.538 1.322 RESID 183 (E): CA 59.780 59.780 59.387 0.393 RESID 183 (E): CB 29.890 29.890 29.518 0.372 RESID 183 (E): H 8.250 8.250 8.554 -0.304 RESID 184 (D): N 121.740 121.740 120.993 0.747 RESID 184 (D): HA 4.510 4.510 4.421 0.089 RESID 184 (D): C 179.570 179.570 178.545 1.025 RESID 184 (D): CA 57.560 57.560 57.504 0.056 RESID 184 (D): CB 40.990 40.990 40.995 -0.005 RESID 184 (D): H 8.840 8.840 8.371 0.469 RESID 185 (L): N 121.420 121.420 121.483 -0.063 RESID 185 (L): HA 4.130 4.130 4.026 0.104 RESID 185 (L): C 178.840 178.840 178.617 0.223 RESID 185 (L): CA 58.230 58.230 58.464 -0.234 RESID 185 (L): CB 42.650 42.650 41.513 1.137 RESID 185 (L): H 8.350 8.350 8.365 -0.015 RESID 186 (K): N 119.640 119.640 118.784 0.856 RESID 186 (K): HA 4.120 4.120 3.987 0.133 RESID 186 (K): C 178.820 178.820 179.108 -0.288 RESID 186 (K): CA 59.740 59.740 59.085 0.655 RESID 186 (K): CB 32.510 32.510 32.219 0.291 RESID 186 (K): H 8.220 8.220 8.219 0.001 RESID 187 (A): N 120.160 120.160 122.485 -2.325 RESID 187 (A): HA 4.160 4.160 4.411 -0.251 RESID 187 (A): C 180.450 180.450 179.946 0.504 RESID 187 (A): CA 55.140 55.140 54.873 0.267 RESID 187 (A): CB 18.470 18.470 18.396 0.073 RESID 187 (A): H 8.010 8.010 8.346 -0.336 RESID 188 (E): N 117.930 117.930 117.914 0.016 RESID 188 (E): HA 4.180 4.180 3.873 0.307 RESID 188 (E): C 178.780 178.780 179.435 -0.655 RESID 188 (E): CA 58.830 58.830 59.986 -1.157 RESID 188 (E): CB 29.970 29.970 29.483 0.487 RESID 188 (E): H 7.640 7.640 8.388 -0.748 RESID 189 (Q): N 117.230 117.230 117.063 0.167 RESID 189 (Q): HA 4.230 4.230 4.081 0.149 RESID 189 (Q): C 179.190 179.190 178.144 1.046 RESID 189 (Q): CA 59.740 59.740 58.422 1.318 RESID 189 (Q): CB 29.650 29.650 29.264 0.386 RESID 189 (Q): H 8.280 8.280 8.128 0.152 RESID 190 (E): N 118.340 118.340 121.290 -2.950 RESID 190 (E): HA 4.120 4.120 3.962 0.158 RESID 190 (E): C 178.210 178.210 178.863 -0.653 RESID 190 (E): CA 58.750 58.750 59.211 -0.461 RESID 190 (E): CB 29.970 29.970 29.167 0.803 RESID 190 (E): H 8.250 8.250 8.102 0.148 RESID 191 (L): N 118.930 118.930 119.958 -1.028 RESID 191 (L): HA 4.090 4.090 3.994 0.096 RESID 191 (L): C 178.500 178.500 178.815 -0.315 RESID 191 (L): CA 57.000 57.000 57.574 -0.574 RESID 191 (L): CB 42.500 42.500 41.591 0.909 RESID 191 (L): H 7.530 7.530 8.052 -0.522 RESID 192 (H): N 115.650 115.650 120.031 -4.381 RESID 192 (H): HA 4.720 4.720 4.135 0.585 RESID 192 (H): C 176.090 176.090 177.520 -1.430 RESID 192 (H): CA 56.690 56.690 59.703 -3.014 RESID 192 (H): CB 30.760 30.760 29.919 0.841 RESID 192 (H): H 7.450 7.450 8.344 -0.894 RESID 193 (S): N 115.480 115.480 115.089 0.391 RESID 193 (S): HA 4.310 4.310 4.142 0.168 RESID 193 (S): CA 60.180 60.180 62.143 -1.963 RESID 193 (S): CB 64.060 64.060 62.678 1.382 RESID 193 (S): H 8.020 8.020 8.225 -0.205 RESID 194 (E): C 177.410 177.410 179.221 -1.811 RESID 194 (E): CA 57.840 57.840 58.885 -1.045 RESID 194 (E): CB 29.890 29.890 29.400 0.490 RESID 195 (A): N 122.910 122.910 123.186 -0.276 RESID 195 (A): HA 4.190 4.190 4.073 0.117 RESID 195 (A): C 178.610 178.610 179.419 -0.809 RESID 195 (A): CA 53.790 53.790 55.064 -1.274 RESID 195 (A): CB 19.260 19.260 18.657 0.604 RESID 195 (A): H 8.020 8.020 8.276 -0.256 RESID 196 (K): N 117.770 117.770 116.898 0.872 RESID 196 (K): HA 4.260 4.260 4.389 -0.129 RESID 196 (K): C 177.400 177.400 176.369 1.031 RESID 196 (K): CA 57.000 57.000 54.830 2.170 RESID 196 (K): CB 32.740 32.740 33.360 -0.620 RESID 196 (K): H 7.990 7.990 8.090 -0.100 RESID 197 (G): N 109.010 109.010 108.470 0.540 RESID 197 (G): C 175.770 175.770 175.419 0.351 RESID 197 (G): CA 46.100 46.100 44.918 1.182 RESID 197 (G): H 8.220 8.220 7.625 0.595 RESID 198 (G): N 109.150 109.150 109.912 -0.762 RESID 198 (G): C 174.760 174.760 175.340 -0.580 RESID 198 (G): CA 46.930 46.930 47.253 -0.323 RESID 198 (G): H 8.210 8.210 8.754 -0.544 RESID 199 (E): N 121.560 121.560 121.118 0.442 RESID 199 (E): HA 4.020 4.020 4.068 -0.048 RESID 199 (E): C 178.500 178.500 178.370 0.130 RESID 199 (E): CA 59.900 59.900 58.462 1.438 RESID 199 (E): CB 29.570 29.570 28.101 1.469 RESID 199 (E): H 8.510 8.510 8.596 -0.086 RESID 200 (A): N 122.390 122.390 122.539 -0.149 RESID 200 (A): HA 4.200 4.200 4.200 0.000 RESID 200 (A): C 180.360 180.360 179.642 0.718 RESID 200 (A): CA 54.780 54.780 54.605 0.175 RESID 200 (A): CB 18.390 18.390 18.149 0.241 RESID 200 (A): H 8.190 8.190 7.376 0.814 RESID 201 (L): N 120.800 120.800 120.914 -0.114 RESID 201 (L): HA 4.210 4.210 3.974 0.236 RESID 201 (L): C 179.270 179.270 178.683 0.587 RESID 201 (L): CA 57.680 57.680 57.941 -0.261 RESID 201 (L): CB 42.180 42.180 42.229 -0.049 RESID 201 (L): H 7.720 7.720 7.996 -0.276 RESID 202 (L): N 120.680 120.680 119.342 1.338 RESID 202 (L): HA 3.980 3.980 3.833 0.147 RESID 202 (L): C 179.030 179.030 179.340 -0.310 RESID 202 (L): CA 58.430 58.430 57.877 0.553 RESID 202 (L): CB 41.620 41.620 41.406 0.214 RESID 202 (L): H 8.470 8.470 8.775 -0.305 RESID 203 (S): N 113.290 113.290 114.998 -1.708 RESID 203 (S): HA 4.180 4.180 4.188 -0.008 RESID 203 (S): C 177.300 177.300 177.036 0.264 RESID 203 (S): CA 62.080 62.080 61.693 0.388 RESID 203 (S): CB 63.030 63.030 62.203 0.827 RESID 203 (S): H 8.210 8.210 8.378 -0.168 RESID 204 (S): N 117.500 117.500 119.070 -1.570 RESID 204 (S): HA 4.050 4.050 4.202 -0.152 RESID 204 (S): C 177.570 177.570 176.549 1.021 RESID 204 (S): CA 61.880 61.880 61.940 -0.060 RESID 204 (S): CB 63.510 63.510 62.882 0.628 RESID 204 (S): H 7.730 7.730 8.081 -0.351 RESID 205 (M): N 122.500 122.500 121.756 0.744 RESID 205 (M): HA 4.140 4.140 4.012 0.128 RESID 205 (M): C 177.680 177.680 178.505 -0.825 RESID 205 (M): CA 60.140 60.140 59.442 0.698 RESID 205 (M): CB 33.460 33.460 32.393 1.067 RESID 205 (M): H 8.170 8.170 8.514 -0.344 RESID 206 (K): N 121.410 121.410 119.421 1.989 RESID 206 (K): HA 3.750 3.750 3.934 -0.184 RESID 206 (K): C 178.780 178.780 179.190 -0.410 RESID 206 (K): CA 60.330 60.330 60.145 0.185 RESID 206 (K): CB 32.270 32.270 32.436 -0.166 RESID 206 (K): H 8.810 8.810 8.438 0.372 RESID 207 (T): N 116.580 116.580 116.196 0.384 RESID 207 (T): HA 4.060 4.060 3.988 0.072 RESID 207 (T): C 176.730 176.730 176.876 -0.146 RESID 207 (T): CA 67.150 67.150 67.223 -0.073 RESID 207 (T): CB 69.220 69.220 68.588 0.632 RESID 207 (T): H 7.930 7.930 8.356 -0.426 RESID 208 (Q): N 121.390 121.390 121.175 0.215 RESID 208 (Q): HA 4.060 4.060 3.994 0.066 RESID 208 (Q): C 178.550 178.550 177.600 0.950 RESID 208 (Q): CA 59.300 59.300 59.142 0.158 RESID 208 (Q): CB 28.860 28.860 28.929 -0.069 RESID 208 (Q): H 7.600 7.600 8.276 -0.676 RESID 209 (H): N 122.360 122.360 119.442 2.918 RESID 209 (H): HA 3.830 3.830 4.298 -0.468 RESID 209 (H): C 176.390 176.390 177.300 -0.910 RESID 209 (H): CA 61.720 61.720 60.105 1.615 RESID 209 (H): CB 29.100 29.100 30.184 -1.084 RESID 209 (H): H 8.980 8.980 8.530 0.450 RESID 210 (D): N 120.740 120.740 120.637 0.103 RESID 210 (D): HA 4.350 4.350 4.340 0.010 RESID 210 (D): C 179.490 179.490 178.025 1.465 RESID 210 (D): CA 57.920 57.920 57.951 -0.031 RESID 210 (D): CB 40.590 40.590 40.741 -0.151 RESID 210 (D): H 8.770 8.770 8.501 0.269 RESID 211 (E): N 119.010 119.010 120.692 -1.682 RESID 211 (E): HA 3.970 3.970 3.977 -0.007 RESID 211 (E): C 179.070 179.070 179.011 0.059 RESID 211 (E): CA 59.300 59.300 59.510 -0.209 RESID 211 (E): CB 29.490 29.490 29.739 -0.249 RESID 211 (E): H 7.850 7.850 7.931 -0.081 RESID 212 (L): N 122.500 122.500 120.365 2.135 RESID 212 (L): HA 4.070 4.070 4.104 -0.034 RESID 212 (L): C 179.340 179.340 179.714 -0.374 RESID 212 (L): CA 58.390 58.390 58.081 0.309 RESID 212 (L): CB 42.180 42.180 40.943 1.237 RESID 212 (L): H 8.070 8.070 8.361 -0.291 RESID 213 (L): N 118.110 118.110 119.511 -1.401 RESID 213 (L): HA 4.200 4.200 3.788 0.412 RESID 213 (L): C 179.610 179.610 179.223 0.387 RESID 213 (L): CA 58.750 58.750 58.319 0.431 RESID 213 (L): CB 41.230 41.230 41.054 0.176 RESID 213 (L): H 8.370 8.370 8.183 0.187 RESID 214 (K): N 117.290 117.290 119.870 -2.580 RESID 214 (K): HA 3.830 3.830 3.904 -0.074 RESID 214 (K): C 179.900 179.900 178.792 1.108 RESID 214 (K): CA 60.330 60.330 59.161 1.169 RESID 214 (K): CB 32.350 32.350 31.949 0.401 RESID 214 (K): H 7.560 7.560 8.548 -0.988 RESID 215 (K): N 120.330 120.330 118.889 1.441 RESID 215 (K): HA 4.020 4.020 4.008 0.012 RESID 215 (K): C 180.550 180.550 179.443 1.107 RESID 215 (K): CA 60.100 60.100 59.437 0.663 RESID 215 (K): CB 32.740 32.740 32.329 0.411 RESID 215 (K): H 7.830 7.830 8.044 -0.214 RESID 216 (F): N 117.370 117.370 118.148 -0.778 RESID 216 (F): HA 4.080 4.080 4.233 -0.153 RESID 216 (F): C 178.200 178.200 177.248 0.952 RESID 216 (F): CA 62.120 62.120 61.035 1.085 RESID 216 (F): CB 39.720 39.720 38.508 1.212 RESID 216 (F): H 8.010 8.010 8.411 -0.401 RESID 217 (A): N 118.990 118.990 120.420 -1.430 RESID 217 (A): HA 4.110 4.110 4.427 -0.317 RESID 217 (A): C 177.330 177.330 178.052 -0.722 RESID 217 (A): CA 53.750 53.750 52.947 0.803 RESID 217 (A): CB 17.600 17.600 18.569 -0.969 RESID 217 (A): H 7.720 7.720 7.919 -0.199 RESID 218 (A): N 118.690 118.690 120.781 -2.091 RESID 218 (A): HA 4.360 4.360 4.358 0.002 RESID 218 (A): C 177.930 177.930 177.671 0.259 RESID 218 (A): CA 52.090 52.090 52.922 -0.832 RESID 218 (A): CB 19.740 19.740 19.642 0.098 RESID 218 (A): H 7.280 7.280 7.678 -0.398 RESID 219 (L): N 119.980 119.980 120.681 -0.701 RESID 219 (L): HA 4.270 4.270 4.455 -0.185 RESID 219 (L): C 176.150 176.150 174.899 1.251 RESID 219 (L): CA 56.170 56.170 54.660 1.510 RESID 219 (L): CB 42.810 42.810 43.557 -0.747 RESID 219 (L): H 7.050 7.050 7.594 -0.544 RESID 220 (T): N 112.070 112.070 116.860 -4.790 RESID 220 (T): HA 4.700 4.700 4.920 -0.220 RESID 220 (T): C 173.400 173.400 173.100 0.300 RESID 220 (T): CA 58.190 58.190 58.370 -0.180 RESID 220 (T): CB 70.960 70.960 69.498 1.462 RESID 220 (T): H 8.040 8.040 8.202 -0.162 RESID 221 (P): HA 4.710 4.710 4.750 -0.040 RESID 221 (P): C 176.720 176.720 176.001 0.719 RESID 221 (P): CA 62.910 62.910 62.052 0.858 RESID 221 (P): CB 34.250 34.250 33.363 0.887 RESID 222 (T): N 120.460 120.460 118.222 2.238 RESID 222 (T): HA 4.250 4.250 4.365 -0.115 RESID 222 (T): C 175.190 175.190 175.352 -0.162 RESID 222 (T): CA 64.650 64.650 62.684 1.966 RESID 222 (T): CB 70.410 70.410 68.418 1.992 RESID 222 (T): H 8.530 8.530 8.491 0.039 RESID 223 (F): N 122.260 122.260 122.811 -0.551 RESID 223 (F): HA 4.990 4.990 4.731 0.259 RESID 223 (F): C 172.560 172.560 174.713 -2.153 RESID 223 (F): CA 56.770 56.770 57.338 -0.568 RESID 223 (F): CB 40.590 40.590 39.260 1.330 RESID 223 (F): H 8.950 8.950 7.528 1.422 RESID 224 (L): N 123.440 123.440 120.741 2.699 RESID 224 (L): HA 4.670 4.670 4.410 0.260 RESID 224 (L): C 175.090 175.090 176.823 -1.733 RESID 224 (L): CA 54.030 54.030 54.220 -0.190 RESID 224 (L): CB 46.300 46.300 42.968 3.332 RESID 224 (L): H 7.210 7.210 7.146 0.064 RESID 225 (T): N 113.010 113.010 115.804 -2.794 RESID 225 (T): HA 4.790 4.790 4.696 0.094 RESID 225 (T): C 176.130 176.130 174.752 1.378 RESID 225 (T): CA 59.860 59.860 61.505 -1.645 RESID 225 (T): CB 72.860 72.860 71.050 1.810 RESID 225 (T): H 9.200 9.200 8.350 0.850 RESID 226 (S): N 115.350 115.350 120.734 -5.384 RESID 226 (S): C 177.410 177.410 176.052 1.358 RESID 226 (S): CA 57.400 57.400 57.898 -0.498 RESID 226 (S): CB 66.200 66.200 63.533 2.667 RESID 226 (S): H 8.830 8.830 8.876 -0.046 RESID 227 (E): N 121.200 121.200 119.519 1.681 RESID 227 (E): HA 4.020 4.020 3.996 0.024 RESID 227 (E): C 177.680 177.680 176.486 1.194 RESID 227 (E): CA 59.500 59.500 58.385 1.115 RESID 227 (E): CB 29.570 29.570 29.344 0.226 RESID 227 (E): H 8.320 8.320 8.705 -0.385 RESID 228 (D): N 115.350 115.350 115.950 -0.600 RESID 228 (D): HA 4.550 4.550 4.392 0.158 RESID 228 (D): C 177.640 177.640 177.476 0.164 RESID 228 (D): CA 57.400 57.400 55.940 1.460 RESID 228 (D): CB 43.050 43.050 40.407 2.643 RESID 228 (D): H 7.570 7.570 8.272 -0.702 RESID 229 (I): N 108.150 108.150 113.113 -4.963 RESID 229 (I): HA 4.510 4.510 4.473 0.037 RESID 229 (I): C 173.130 173.130 177.173 -4.043 RESID 229 (I): CA 61.290 61.290 61.358 -0.068 RESID 229 (I): CB 39.400 39.400 40.421 -1.021 RESID 229 (I): H 7.190 7.190 7.720 -0.530 RESID 230 (S): N 115.290 115.290 117.801 -2.511 RESID 230 (S): HA 4.760 4.760 4.051 0.709 RESID 230 (S): C 176.060 176.060 174.019 2.041 RESID 230 (S): CA 57.920 57.920 57.939 -0.019 RESID 230 (S): CB 66.120 66.120 61.903 4.217 RESID 230 (S): H 7.460 7.460 8.378 -0.918 RESID 231 (G): C 173.260 173.260 172.947 0.313 RESID 231 (G): CA 45.550 45.550 44.968 0.582 RESID 232 (Y): N 115.290 115.290 118.317 -3.027 RESID 232 (Y): HA 4.700 4.700 4.670 0.030 RESID 232 (Y): C 172.820 172.820 173.721 -0.901 RESID 232 (Y): CA 55.100 55.100 55.102 -0.002 RESID 232 (Y): CB 39.800 39.800 39.873 -0.073 RESID 232 (Y): H 7.370 7.370 7.249 0.121 RESID 233 (L): N 120.980 120.980 122.925 -1.945 RESID 233 (L): HA 4.430 4.430 4.500 -0.070 RESID 233 (L): C 176.360 176.360 177.650 -1.290 RESID 233 (L): CA 55.660 55.660 54.426 1.234 RESID 233 (L): CB 40.430 40.430 42.028 -1.598 RESID 233 (L): H 8.830 8.830 8.557 0.273 RESID 234 (T): N 116.170 116.170 116.102 0.068 RESID 234 (T): HA 4.010 4.010 3.564 0.446 RESID 234 (T): C 173.070 173.070 173.991 -0.921 RESID 234 (T): CA 62.910 62.910 64.070 -1.160 RESID 234 (T): CB 70.170 70.170 69.154 1.016 RESID 234 (T): H 8.050 8.050 8.465 -0.415 RESID 235 (V): N 117.640 117.640 116.164 1.476 RESID 235 (V): HA 4.210 4.210 4.373 -0.163 RESID 235 (V): C 172.330 172.330 173.716 -1.386 RESID 235 (V): CA 58.750 58.750 57.896 0.854 RESID 235 (V): CB 35.880 35.880 32.516 3.364 RESID 235 (V): H 7.160 7.160 7.399 -0.239 RESID 236 (P): HA 4.190 4.190 4.473 -0.283 RESID 236 (P): C 173.710 173.710 175.672 -1.962 RESID 236 (P): CA 62.830 62.830 61.496 1.334 RESID 236 (P): CB 32.270 32.270 33.521 -1.251 RESID 237 (E): N 113.540 113.540 118.733 -5.193 RESID 237 (E): HA 4.380 4.380 4.147 0.233 RESID 237 (E): C 176.690 176.690 177.968 -1.278 RESID 237 (E): CA 53.750 53.750 54.451 -0.701 RESID 237 (E): CB 33.220 33.220 31.454 1.766 RESID 237 (E): H 7.930 7.930 8.329 -0.399 RESID 238 (Y): N 119.400 119.400 121.303 -1.903 RESID 238 (Y): HA 4.000 4.000 4.384 -0.384 RESID 238 (Y): C 177.610 177.610 176.467 1.143 RESID 238 (Y): CA 62.630 62.630 59.913 2.717 RESID 238 (Y): CB 37.740 37.740 38.238 -0.498 RESID 238 (Y): H 8.490 8.490 8.499 -0.009 RESID 239 (G): N 104.160 104.160 103.976 0.184 RESID 239 (G): C 173.350 173.350 172.463 0.887 RESID 239 (G): CA 45.270 45.270 44.535 0.735 RESID 239 (G): H 7.960 7.960 7.862 0.098 RESID 240 (A): N 121.860 121.860 122.517 -0.657 RESID 240 (A): HA 4.170 4.170 4.862 -0.692 RESID 240 (A): C 172.160 172.160 174.460 -2.300 RESID 240 (A): CA 50.110 50.110 49.258 0.852 RESID 240 (A): CB 20.930 20.930 19.933 0.997 RESID 240 (A): H 6.910 6.910 7.714 -0.804 RESID 241 (P): HA 4.550 4.550 3.840 0.710 RESID 241 (P): C 176.610 176.610 174.979 1.631 RESID 241 (P): CA 61.520 61.520 62.221 -0.701 RESID 241 (P): CB 33.300 33.300 32.816 0.484 RESID 242 (M): N 114.000 114.000 119.720 -5.720 RESID 242 (M): HA 4.390 4.390 4.458 -0.068 RESID 242 (M): C 173.960 173.960 174.252 -0.292 RESID 242 (M): CA 54.660 54.660 53.561 1.099 RESID 242 (M): CB 34.170 34.170 35.855 -1.685 RESID 242 (M): H 8.040 8.040 7.204 0.836 RESID 243 (N): N 119.570 119.570 123.593 -4.023 RESID 243 (N): HA 4.940 4.940 4.817 0.123 RESID 243 (N): C 174.320 174.320 175.195 -0.875 RESID 243 (N): CA 53.080 53.080 52.032 1.048 RESID 243 (N): CB 38.850 38.850 38.349 0.501 RESID 243 (N): H 7.960 7.960 8.234 -0.274 RESID 244 (A): N 132.250 132.250 129.683 2.567 RESID 244 (A): C 181.580 181.580 178.652 2.928 RESID 244 (A): CA 55.770 55.770 55.670 0.100 RESID 244 (A): CB 19.030 19.030 18.850 0.180 RESID 244 (A): H 12.110 12.110 8.423 3.687 RESID 245 (A): N 125.780 125.780 120.796 4.984 RESID 245 (A): HA 3.870 3.870 3.956 -0.086 RESID 245 (A): C 180.640 180.640 179.669 0.971 RESID 245 (A): CA 55.660 55.660 55.292 0.368 RESID 245 (A): CB 17.840 17.840 18.018 -0.178 RESID 245 (A): H 10.240 10.240 8.453 1.787 RESID 246 (K): N 119.810 119.810 119.062 0.748 RESID 246 (K): HA 3.830 3.830 4.061 -0.231 RESID 246 (K): C 180.500 180.500 178.323 2.177 RESID 246 (K): CA 59.900 59.900 59.129 0.771 RESID 246 (K): CB 31.320 31.320 32.340 -1.020 RESID 246 (K): H 8.470 8.470 7.841 0.629 RESID 247 (W): N 121.170 121.170 121.782 -0.612 RESID 247 (W): HA 4.620 4.620 4.316 0.304 RESID 247 (W): C 176.510 176.510 177.906 -1.396 RESID 247 (W): CA 59.820 59.820 59.687 0.133 RESID 247 (W): CB 29.570 29.570 29.646 -0.076 RESID 247 (W): H 8.330 8.330 8.474 -0.144 RESID 248 (A): N 119.130 119.130 119.925 -0.795 RESID 248 (A): HA 4.540 4.540 3.770 0.770 RESID 248 (A): C 182.110 182.110 179.566 2.544 RESID 248 (A): CA 54.190 54.190 54.740 -0.550 RESID 248 (A): CB 18.710 18.710 18.055 0.655 RESID 248 (A): H 7.990 7.990 8.627 -0.637 RESID 249 (K): N 116.000 116.000 119.623 -3.623 RESID 249 (K): HA 3.970 3.970 4.090 -0.120 RESID 249 (K): C 179.380 179.380 178.808 0.572 RESID 249 (K): CA 58.710 58.710 59.438 -0.728 RESID 249 (K): CB 32.510 32.510 32.740 -0.230 RESID 249 (K): H 6.900 6.900 7.835 -0.935 RESID 250 (V): N 122.270 122.270 116.357 5.913 RESID 250 (V): HA 3.340 3.340 3.769 -0.429 RESID 250 (V): C 178.160 178.160 177.804 0.356 RESID 250 (V): CA 66.760 66.760 66.173 0.587 RESID 250 (V): CB 30.840 30.840 31.446 -0.606 RESID 250 (V): H 7.050 7.050 8.084 -1.034 RESID 251 (E): N 120.520 120.520 120.326 0.194 RESID 251 (E): HA 3.180 3.180 3.939 -0.759 RESID 251 (E): C 179.480 179.480 178.833 0.647 RESID 251 (E): CA 60.690 60.690 58.744 1.946 RESID 251 (E): CB 28.070 28.070 29.004 -0.934 RESID 251 (E): H 8.020 8.020 8.602 -0.582 RESID 252 (G): N 102.930 102.930 107.848 -4.918 RESID 252 (G): C 176.920 176.920 176.353 0.567 RESID 252 (G): CA 47.410 47.410 47.115 0.295 RESID 252 (G): H 7.830 7.830 8.033 -0.203 RESID 253 (M): N 123.200 123.200 121.691 1.509 RESID 253 (M): HA 4.250 4.250 4.051 0.199 RESID 253 (M): C 179.370 179.370 178.496 0.874 RESID 253 (M): CA 59.300 59.300 59.294 0.006 RESID 253 (M): CB 33.930 33.930 32.491 1.439 RESID 253 (M): H 7.890 7.890 7.873 0.017 RESID 254 (I): N 120.150 120.150 119.931 0.219 RESID 254 (I): HA 3.560 3.560 3.728 -0.168 RESID 254 (I): C 177.250 177.250 178.053 -0.803 RESID 254 (I): CA 66.520 66.520 65.620 0.900 RESID 254 (I): CB 38.290 38.290 37.592 0.698 RESID 254 (I): H 8.260 8.260 8.121 0.139 RESID 255 (H): N 119.810 119.810 119.196 0.614 RESID 255 (H): HA 4.000 4.000 4.210 -0.210 RESID 255 (H): C 176.460 176.460 177.377 -0.917 RESID 255 (H): CA 60.330 60.330 59.803 0.527 RESID 255 (H): CB 31.630 31.630 29.708 1.922 RESID 255 (H): H 8.900 8.900 8.523 0.377 RESID 256 (G): N 103.160 103.160 106.747 -3.587 RESID 256 (G): C 176.320 176.320 176.073 0.247 RESID 256 (G): CA 46.890 46.890 46.878 0.012 RESID 256 (G): H 8.030 8.030 8.458 -0.428 RESID 257 (K): N 119.510 119.510 121.877 -2.367 RESID 257 (K): HA 4.000 4.000 4.096 -0.096 RESID 257 (K): C 178.660 178.660 179.346 -0.686 RESID 257 (K): CA 56.490 56.490 57.061 -0.571 RESID 257 (K): CB 31.550 31.550 31.690 -0.140 RESID 257 (K): H 7.120 7.120 7.820 -0.700 RESID 258 (L): N 120.570 120.570 120.335 0.235 RESID 258 (L): HA 3.930 3.930 3.991 -0.061 RESID 258 (L): C 177.230 177.230 176.923 0.307 RESID 258 (L): CA 57.520 57.520 57.264 0.256 RESID 258 (L): CB 42.970 42.970 41.969 1.001 RESID 258 (L): H 8.060 8.060 8.307 -0.247 RESID 259 (E): N 114.590 114.590 114.229 0.361 RESID 259 (E): HA 4.280 4.280 4.159 0.121 RESID 259 (E): C 176.230 176.230 176.851 -0.621 RESID 259 (E): CA 55.340 55.340 56.162 -0.822 RESID 259 (E): CB 29.330 29.330 29.449 -0.119 RESID 259 (E): H 7.330 7.330 7.715 -0.385 RESID 260 (S): N 115.240 115.240 117.395 -2.155 RESID 260 (S): HA 4.490 4.490 4.315 0.175 RESID 260 (S): C 173.770 173.770 174.963 -1.193 RESID 260 (S): CA 58.350 58.350 58.605 -0.255 RESID 260 (S): CB 65.090 65.090 64.139 0.951 RESID 260 (S): H 7.130 7.130 7.524 -0.394 RESID 261 (S): C 174.600 174.600 174.753 -0.153 RESID 261 (S): CA 59.980 59.980 59.998 -0.018 RESID 261 (S): CB 63.750 63.750 63.282 0.468 RESID 262 (E): N 121.800 121.800 121.735 0.065 RESID 262 (E): HA 4.470 4.470 4.629 -0.159 RESID 262 (E): C 174.650 174.650 174.927 -0.277 RESID 262 (E): CA 55.620 55.620 55.311 0.309 RESID 262 (E): CB 30.210 30.210 30.077 0.133 RESID 262 (E): H 7.840 7.840 8.319 -0.479 RESID 263 (V): N 124.080 124.080 126.125 -2.045 RESID 263 (V): HA 4.250 4.250 4.313 -0.063 RESID 263 (V): C 174.460 174.460 174.070 0.390 RESID 263 (V): CA 59.820 59.820 59.203 0.617 RESID 263 (V): CB 33.620 33.620 32.855 0.765 RESID 263 (V): H 8.020 8.020 8.214 -0.194 RESID 264 (P): HA 4.520 4.520 4.405 0.115 RESID 266 (N): C 176.490 176.490 177.237 -0.747 RESID 266 (N): CA 54.780 54.780 55.315 -0.534 RESID 266 (N): CB 38.060 38.060 37.904 0.156 RESID 267 (L): N 120.680 120.680 121.070 -0.390 RESID 267 (L): HA 4.010 4.010 3.862 0.148 RESID 267 (L): C 178.050 178.050 178.351 -0.301 RESID 267 (L): CA 58.830 58.830 57.717 1.113 RESID 267 (L): CB 42.340 42.340 41.448 0.892 RESID 267 (L): H 7.660 7.660 7.718 -0.058 RESID 268 (K): N 116.740 116.740 119.749 -3.009 RESID 268 (K): HA 3.730 3.730 3.873 -0.143 RESID 268 (K): C 178.520 178.520 178.635 -0.115 RESID 268 (K): CA 61.800 61.800 58.996 2.804 RESID 268 (K): CB 32.110 32.110 31.755 0.355 RESID 268 (K): H 8.280 8.280 8.508 -0.228 RESID 269 (A): N 121.270 121.270 121.722 -0.452 RESID 269 (A): HA 4.240 4.240 4.052 0.188 RESID 269 (A): C 180.890 180.890 179.639 1.251 RESID 269 (A): CA 55.180 55.180 55.131 0.049 RESID 269 (A): CB 18.470 18.470 18.380 0.090 RESID 269 (A): H 7.710 7.710 7.802 -0.092 RESID 270 (L): N 119.980 119.980 119.180 0.800 RESID 270 (L): HA 4.090 4.090 3.834 0.256 RESID 270 (L): C 179.330 179.330 179.344 -0.014 RESID 270 (L): CA 58.070 58.070 57.915 0.155 RESID 270 (L): CB 42.420 42.420 41.047 1.373 RESID 270 (L): H 7.750 7.750 8.286 -0.536 RESID 271 (V): N 118.450 118.450 119.576 -1.126 RESID 271 (V): HA 3.830 3.830 3.888 -0.058 RESID 271 (V): C 177.110 177.110 178.127 -1.017 RESID 271 (V): CA 67.710 67.710 66.682 1.028 RESID 271 (V): CB 31.710 31.710 30.701 1.009 RESID 271 (V): H 8.560 8.560 8.542 0.018 RESID 272 (A): N 122.560 122.560 121.570 0.990 RESID 272 (A): HA 3.880 3.880 3.996 -0.116 RESID 272 (A): C 178.700 178.700 179.959 -1.259 RESID 272 (A): CA 56.130 56.130 55.615 0.515 RESID 272 (A): CB 18.390 18.390 18.197 0.193 RESID 272 (A): H 8.120 8.120 8.242 -0.122 RESID 273 (E): N 117.290 117.290 119.035 -1.745 RESID 273 (E): HA 3.990 3.990 4.073 -0.083 RESID 273 (E): C 178.630 178.630 179.195 -0.565 RESID 273 (E): CA 60.140 60.140 59.254 0.886 RESID 273 (E): CB 29.970 29.970 29.445 0.525 RESID 273 (E): H 7.670 7.670 8.178 -0.508 RESID 274 (L): N 120.450 120.450 121.625 -1.175 RESID 274 (L): HA 4.000 4.000 4.089 -0.089 RESID 274 (L): C 178.400 178.400 179.043 -0.643 RESID 274 (L): CA 58.910 58.910 58.168 0.742 RESID 274 (L): CB 43.530 43.530 42.175 1.355 RESID 274 (L): H 8.420 8.420 8.606 -0.186 RESID 275 (I): N 117.580 117.580 120.066 -2.486 RESID 275 (I): HA 3.530 3.530 3.805 -0.275 RESID 275 (I): C 178.850 178.850 178.648 0.202 RESID 275 (I): CA 66.080 66.080 63.832 2.248 RESID 275 (I): CB 38.770 38.770 36.530 2.240 RESID 275 (I): H 8.700 8.700 8.763 -0.063 RESID 276 (E): N 119.100 119.100 119.174 -0.074 RESID 276 (E): HA 4.000 4.000 4.136 -0.136 RESID 276 (E): C 178.540 178.540 179.576 -1.036 RESID 276 (E): CA 60.450 60.450 58.940 1.510 RESID 276 (E): CB 30.520 30.520 29.274 1.246 RESID 276 (E): H 7.950 7.950 8.102 -0.152 RESID 277 (L): N 120.590 120.590 122.841 -2.251 RESID 277 (L): HA 4.220 4.220 4.111 0.109 RESID 277 (L): C 179.520 179.520 178.217 1.303 RESID 277 (L): CA 58.350 58.350 58.286 0.064 RESID 277 (L): CB 43.290 43.290 41.970 1.320 RESID 277 (L): H 8.550 8.550 8.566 -0.016 RESID 278 (R): N 116.470 116.470 119.389 -2.919 RESID 278 (R): HA 3.740 3.740 4.060 -0.320 RESID 278 (R): C 179.190 179.190 178.503 0.687 RESID 278 (R): CA 61.680 61.680 58.755 2.925 RESID 278 (R): CB 31.400 31.400 29.804 1.596 RESID 278 (R): H 8.590 8.590 8.784 -0.194 RESID 279 (A): N 120.470 120.470 122.498 -2.028 RESID 279 (A): HA 3.910 3.910 4.080 -0.170 RESID 279 (A): C 181.350 181.350 179.891 1.459 RESID 279 (A): CA 55.700 55.700 55.222 0.478 RESID 279 (A): CB 17.280 17.280 18.093 -0.813 RESID 279 (A): H 8.050 8.050 8.308 -0.258 RESID 280 (Q): N 120.070 120.070 118.457 1.613 RESID 280 (Q): HA 4.020 4.020 3.937 0.083 RESID 280 (Q): C 179.490 179.490 178.569 0.921 RESID 280 (Q): CA 59.300 59.300 58.670 0.629 RESID 280 (Q): CB 29.180 29.180 28.731 0.449 RESID 280 (Q): H 8.300 8.300 8.021 0.279 RESID 281 (M): N 119.810 119.810 120.155 -0.345 RESID 281 (M): HA 3.730 3.730 4.163 -0.433 RESID 281 (M): C 177.490 177.490 178.279 -0.789 RESID 281 (M): CA 60.690 60.690 58.350 2.340 RESID 281 (M): CB 33.930 33.930 32.523 1.407 RESID 281 (M): H 8.420 8.420 8.519 -0.099 RESID 282 (M): N 114.000 114.000 118.008 -4.008 RESID 282 (M): HA 3.880 3.880 4.261 -0.381 RESID 282 (M): C 177.650 177.650 178.236 -0.586 RESID 282 (M): CA 58.670 58.670 57.397 1.273 RESID 282 (M): CB 33.300 33.300 31.855 1.446 RESID 282 (M): H 7.890 7.890 8.286 -0.396 RESID 283 (A): N 119.970 119.970 123.099 -3.129 RESID 283 (A): HA 4.140 4.140 4.060 0.080 RESID 283 (A): C 180.580 180.580 179.196 1.384 RESID 283 (A): CA 54.110 54.110 55.019 -0.909 RESID 283 (A): CB 17.680 17.680 18.461 -0.781 RESID 283 (A): H 7.580 7.580 8.161 -0.581 RESID 284 (L): N 120.920 120.920 118.116 2.804 RESID 284 (L): HA 3.960 3.960 4.146 -0.186 RESID 284 (L): C 177.910 177.910 179.470 -1.560 RESID 284 (L): CA 57.920 57.920 57.262 0.658 RESID 284 (L): CB 42.500 42.500 42.186 0.314 RESID 284 (L): H 7.460 7.460 8.196 -0.736 RESID 285 (L): N 116.470 116.470 119.948 -3.478 RESID 285 (L): HA 3.680 3.680 3.844 -0.164 RESID 285 (L): C 178.310 178.310 176.859 1.451 RESID 285 (L): CA 57.440 57.440 57.637 -0.197 RESID 285 (L): CB 43.050 43.050 41.781 1.269 RESID 285 (L): H 6.980 6.980 8.296 -1.316 RESID 286 (Y): N 111.080 111.080 114.155 -3.075 RESID 286 (Y): HA 4.900 4.900 4.567 0.333 RESID 286 (Y): C 176.090 176.090 175.864 0.226 RESID 286 (Y): CA 56.050 56.050 56.944 -0.894 RESID 286 (Y): CB 40.910 40.910 38.406 2.504 RESID 286 (Y): H 7.660 7.660 7.754 -0.094 RESID 287 (G): N 108.260 108.260 108.861 -0.601 RESID 287 (G): CA 44.320 44.320 43.151 1.169 RESID 287 (G): H 7.750 7.750 7.866 -0.116 RESID 289 (I): HA 3.490 3.490 3.610 -0.120 RESID 289 (I): CA 63.580 63.580 64.578 -0.998 RESID 289 (I): CB 38.280 38.280 37.937 0.343 RESID 290 (G): CA 45.740 45.740 45.141 0.599 N HA C CA CB H RESID 71 (T): -3.731 -0.136 0.330 0.425 1.355 -0.527 RESID 72 (L): -1.130 ----- 0.203 0.166 0.167 0.312 RESID 73 (D): -1.574 -0.071 1.025 0.342 0.265 -0.462 RESID 74 (V): 2.461 0.035 1.465 0.128 0.052 0.042 RESID 75 (L): 0.937 0.156 0.422 -0.326 1.741 -0.283 RESID 76 (R): -2.764 -0.323 -0.717 1.038 0.238 -0.376 RESID 77 (G): -2.894 ----- -0.270 0.121 ----- -0.690 RESID 78 (E): -2.615 0.177 -0.233 -0.135 2.197 -0.152 RESID 79 (L): -4.482 0.542 0.761 -1.237 3.213 -0.425 RESID 80 (R): 0.361 -0.186 -0.017 2.015 1.324 -0.602 RESID 81 (G): 1.156 ----- -3.200 0.750 ----- 0.323 RESID 82 (Q): ----- ----- 0.491 -0.068 0.853 ----- RESID 83 (R): -1.487 -0.069 -1.187 -0.425 -0.586 -1.449 RESID 84 (E): -1.357 -0.343 -0.098 1.780 -0.323 -0.219 RESID 85 (A): -0.067 0.087 1.061 0.191 -0.288 0.086 RESID 86 (F): -0.461 0.058 0.215 0.018 0.336 -0.664 RESID 87 (L): -2.324 0.022 0.279 -0.358 0.414 -0.518 RESID 88 (S): -1.158 -0.071 -1.227 0.540 ----- -0.294 RESID 89 (E): -1.354 -0.090 0.314 0.190 0.086 -0.486 RESID 90 (I): 0.587 -0.252 -1.751 0.795 -0.476 -0.776 RESID 91 (I): -3.435 -0.486 -0.439 2.437 0.213 -0.313 RESID 92 (K): -1.288 -0.125 -0.578 0.877 0.313 -0.875 RESID 93 (S): -1.467 -0.000 0.232 -0.951 0.629 -0.252 RESID 94 (D): -3.678 0.121 0.614 0.496 1.120 -0.311 RESID 95 (G): 1.120 ----- -0.931 -0.307 ----- 0.616 RESID 97 (F): ----- 0.432 -0.965 0.001 0.913 ----- RESID 98 (T): -4.910 0.419 1.263 -0.950 1.209 0.686 RESID 99 (I): -5.439 0.255 -0.502 -3.619 -0.922 1.237 RESID 100 (L): 0.672 0.113 1.907 -0.598 -0.906 -0.770 RESID 101 (Q): 3.113 -0.176 ----- 0.636 3.281 -0.049 RESID 102 (L): ----- ----- -0.536 0.618 -0.278 ----- RESID 103 (V): 0.129 -0.300 -0.461 -0.362 1.082 0.242 RESID 104 (G): 0.758 ----- -1.132 0.716 ----- -0.285 RESID 105 (Y): -1.794 -0.533 -0.815 3.729 -0.428 0.049 RESID 106 (L): -1.557 -0.080 0.045 0.429 1.123 -0.871 RESID 107 (R): -1.907 -0.519 0.976 0.308 1.348 0.168 RESID 108 (V): 2.527 -0.230 0.167 1.074 -1.394 0.430 RESID 109 (V): -6.612 0.870 -2.139 -3.424 -1.240 -0.114 RESID 110 (D): 2.689 0.347 -1.225 1.895 4.135 -1.209 RESID 111 (T): -9.783 1.094 -1.273 -4.794 1.326 -1.658 RESID 112 (D): -2.972 -0.389 1.273 0.966 -1.349 0.883 RESID 113 (L): 3.590 -0.006 3.336 -0.538 -0.881 2.170 RESID 114 (L): -0.062 -0.067 0.437 0.294 0.707 0.722 RESID 115 (L): 1.322 -0.304 -2.820 1.276 3.374 0.068 RESID 116 (K): -2.847 -0.291 0.069 0.346 -0.693 -0.108 RESID 117 (V): 5.295 -0.551 0.270 2.931 -1.306 0.534 RESID 118 (D): 6.948 -0.227 0.636 0.514 1.512 0.224 RESID 119 (S): 2.452 -0.153 1.012 0.040 0.311 -0.245 RESID 120 (T): 0.858 0.076 0.941 -0.280 -0.010 0.582 RESID 121 (K): -0.397 0.061 -0.001 0.176 2.368 -1.350 RESID 122 (V): 0.406 -0.486 2.100 2.976 0.930 -0.329 RESID 123 (D): 1.121 0.096 0.144 0.007 1.113 0.184 RESID 124 (E): 0.315 -0.122 0.922 0.955 0.436 0.109 RESID 125 (A): -1.955 -0.324 -0.806 0.471 1.643 -0.106 RESID 126 (G): 0.260 ----- -0.141 0.484 ----- -0.346 RESID 127 (K): -0.919 -0.044 1.656 0.838 0.614 0.022 RESID 128 (K): -1.040 0.054 0.863 -0.631 0.287 -0.702 RESID 129 (V): 0.636 -0.153 -0.572 0.437 0.838 -0.122 RESID 130 (K): 0.315 -0.345 -0.452 1.330 1.530 0.311 RESID 131 (A): -3.989 0.130 1.261 -0.015 0.343 -0.329 RESID 132 (Y): -0.041 0.305 -1.277 -0.257 -0.102 -0.300 RESID 133 (L): -2.783 0.051 -0.427 -0.609 -1.393 -0.551 RESID 134 (E): 1.405 -0.311 1.141 1.099 0.476 -0.114 RESID 135 (K): 0.645 -0.084 0.700 0.859 -0.077 0.108 RESID 136 (I): -1.884 0.229 -1.410 0.369 -1.141 -0.144 RESID 137 (G): -1.697 ----- 0.631 0.961 ----- -0.559 RESID 138 (I): 3.213 -0.227 -0.704 0.568 -1.753 0.207 RESID 139 (R): -0.070 0.061 -0.130 -0.015 -0.059 -0.387 RESID 140 (G): -2.685 ----- -0.529 0.740 ----- -0.311 RESID 141 (D): ----- -0.075 -1.660 0.244 -0.844 ----- RESID 142 (S): -2.712 0.086 0.592 -0.619 2.801 0.047 RESID 143 (V): 2.402 -0.150 -0.950 1.363 -0.451 0.557 RESID 144 (E): -0.191 -0.398 -1.859 3.520 -0.292 1.249 RESID 145 (A): -2.995 0.046 0.745 0.072 1.289 -0.348 RESID 146 (A): -1.675 0.089 -0.263 0.163 0.051 0.036 RESID 147 (L): 2.553 -0.264 0.488 0.746 1.262 0.128 RESID 148 (D): 1.446 0.267 0.638 0.365 -0.124 0.287 RESID 149 (N): 0.037 0.100 0.091 0.004 0.158 -0.352 RESID 150 (L): -0.467 0.200 -1.291 0.787 0.041 -0.015 RESID 151 (M): -2.026 0.356 0.767 -0.767 -0.500 0.502 RESID 152 (I): 0.050 0.150 0.371 -0.059 1.189 -0.418 RESID 153 (K): -1.048 -0.149 -0.051 1.107 1.659 -0.519 RESID 154 (V): 0.300 -0.008 -0.184 0.598 0.976 0.585 RESID 155 (Y): -1.121 0.065 0.389 1.031 0.817 0.072 RESID 156 (E): -0.408 -0.074 0.153 0.039 0.635 -0.593 RESID 157 (I): 0.828 0.114 -0.232 -0.070 0.950 -0.195 RESID 158 (T): 0.145 -0.002 -0.006 -0.878 0.380 -0.573 RESID 159 (K): 1.707 -0.064 -0.343 1.239 -0.654 -0.343 RESID 160 (G): -0.217 ----- -0.597 0.671 ----- -0.121 RESID 161 (T): -5.057 -0.044 1.302 -0.397 2.231 -0.098 RESID 162 (V): -3.352 0.044 1.102 1.967 -0.277 0.188 RESID 163 (E): -2.921 0.235 2.122 -0.643 2.149 -1.270 RESID 164 (S): -1.214 -0.299 0.358 0.553 -1.622 -0.301 RESID 165 (S): ----- ----- 1.843 0.879 -0.841 ----- RESID 166 (A): 0.819 -0.135 0.440 0.673 1.102 -0.155 RESID 167 (Q): -4.780 -0.093 0.901 1.806 -1.369 0.209 RESID 168 (G): 1.465 ----- 0.231 0.709 ----- -0.633 RESID 169 (T): -3.785 0.249 -0.080 0.288 0.369 -0.228 RESID 170 (D): -3.954 0.029 0.575 1.639 2.178 -0.256 RESID 171 (S): -1.738 -0.034 -0.490 0.370 0.339 0.683 RESID 172 (E): 0.037 0.019 0.437 -0.407 0.219 -0.151 RESID 173 (E): 1.882 -0.081 0.407 1.115 0.953 -0.272 RESID 174 (L): -0.185 0.142 -0.023 0.395 -0.736 0.599 RESID 175 (K): -0.971 -0.103 -0.463 0.917 0.272 -0.322 RESID 176 (T): -2.254 -0.207 0.483 0.128 1.076 -0.420 RESID 177 (L): 1.236 -0.304 -0.515 -0.022 1.378 -0.465 RESID 178 (L): -1.676 0.016 0.039 0.643 1.000 0.187 RESID 179 (L): -1.996 0.057 0.114 0.015 1.393 -0.616 RESID 180 (K): 1.663 0.017 -0.503 0.333 -0.074 -0.694 RESID 181 (F): -0.862 0.447 0.399 -3.525 -0.330 0.474 RESID 182 (S): -1.409 -0.228 0.298 -0.021 0.379 -0.248 RESID 183 (E): -0.550 0.027 1.322 0.393 0.372 -0.304 RESID 184 (D): 0.747 0.089 1.025 0.056 -0.005 0.469 RESID 185 (L): -0.063 0.104 0.223 -0.234 1.137 -0.015 RESID 186 (K): 0.856 0.133 -0.288 0.655 0.291 0.001 RESID 187 (A): -2.325 -0.251 0.504 0.267 0.073 -0.336 RESID 188 (E): 0.016 0.307 -0.655 -1.157 0.487 -0.748 RESID 189 (Q): 0.167 0.149 1.046 1.318 0.386 0.152 RESID 190 (E): -2.950 0.158 -0.653 -0.461 0.803 0.148 RESID 191 (L): -1.028 0.096 -0.315 -0.574 0.909 -0.522 RESID 192 (H): -4.381 0.585 -1.430 -3.014 0.841 -0.894 RESID 193 (S): 0.391 0.168 ----- -1.963 1.382 -0.205 RESID 194 (E): ----- ----- -1.811 -1.045 0.490 ----- RESID 195 (A): -0.276 0.117 -0.809 -1.274 0.604 -0.256 RESID 196 (K): 0.872 -0.129 1.031 2.170 -0.620 -0.100 RESID 197 (G): 0.540 ----- 0.351 1.182 ----- 0.595 RESID 198 (G): -0.762 ----- -0.580 -0.323 ----- -0.544 RESID 199 (E): 0.442 -0.048 0.130 1.438 1.469 -0.086 RESID 200 (A): -0.149 0.000 0.718 0.175 0.241 0.814 RESID 201 (L): -0.114 0.236 0.587 -0.261 -0.049 -0.276 RESID 202 (L): 1.338 0.147 -0.310 0.553 0.214 -0.305 RESID 203 (S): -1.708 -0.008 0.264 0.388 0.827 -0.168 RESID 204 (S): -1.570 -0.152 1.021 -0.060 0.628 -0.351 RESID 205 (M): 0.744 0.128 -0.825 0.698 1.067 -0.344 RESID 206 (K): 1.989 -0.184 -0.410 0.185 -0.166 0.372 RESID 207 (T): 0.384 0.072 -0.146 -0.073 0.632 -0.426 RESID 208 (Q): 0.215 0.066 0.950 0.158 -0.069 -0.676 RESID 209 (H): 2.918 -0.468 -0.910 1.615 -1.084 0.450 RESID 210 (D): 0.103 0.010 1.465 -0.031 -0.151 0.269 RESID 211 (E): -1.682 -0.007 0.059 -0.209 -0.249 -0.081 RESID 212 (L): 2.135 -0.034 -0.374 0.309 1.237 -0.291 RESID 213 (L): -1.401 0.412 0.387 0.431 0.176 0.187 RESID 214 (K): -2.580 -0.074 1.108 1.169 0.401 -0.988 RESID 215 (K): 1.441 0.012 1.107 0.663 0.411 -0.214 RESID 216 (F): -0.778 -0.153 0.952 1.085 1.212 -0.401 RESID 217 (A): -1.430 -0.317 -0.722 0.803 -0.969 -0.199 RESID 218 (A): -2.091 0.002 0.259 -0.832 0.098 -0.398 RESID 219 (L): -0.701 -0.185 1.251 1.510 -0.747 -0.544 RESID 220 (T): -4.790 -0.220 0.300 -0.180 1.462 -0.162 RESID 221 (P): ----- -0.040 0.719 0.858 0.887 ----- RESID 222 (T): 2.238 -0.115 -0.162 1.966 1.992 0.039 RESID 223 (F): -0.551 0.259 -2.153 -0.568 1.330 1.422 RESID 224 (L): 2.699 0.260 -1.733 -0.190 3.332 0.064 RESID 225 (T): -2.794 0.094 1.378 -1.645 1.810 0.850 RESID 226 (S): -5.384 ----- 1.358 -0.498 2.667 -0.046 RESID 227 (E): 1.681 0.024 1.194 1.115 0.226 -0.385 RESID 228 (D): -0.600 0.158 0.164 1.460 2.643 -0.702 RESID 229 (I): -4.963 0.037 -4.043 -0.068 -1.021 -0.530 RESID 230 (S): -2.511 0.709 2.041 -0.019 4.217 -0.918 RESID 231 (G): ----- ----- 0.313 0.582 ----- ----- RESID 232 (Y): -3.027 0.030 -0.901 -0.002 -0.073 0.121 RESID 233 (L): -1.945 -0.070 -1.290 1.234 -1.598 0.273 RESID 234 (T): 0.068 0.446 -0.921 -1.160 1.016 -0.415 RESID 235 (V): 1.476 -0.163 -1.386 0.854 3.364 -0.239 RESID 236 (P): ----- -0.283 -1.962 1.334 -1.251 ----- RESID 237 (E): -5.193 0.233 -1.278 -0.701 1.766 -0.399 RESID 238 (Y): -1.903 -0.384 1.143 2.717 -0.498 -0.009 RESID 239 (G): 0.184 ----- 0.887 0.735 ----- 0.098 RESID 240 (A): -0.657 -0.692 -2.300 0.852 0.997 -0.804 RESID 241 (P): ----- 0.710 1.631 -0.701 0.484 ----- RESID 242 (M): -5.720 -0.068 -0.292 1.099 -1.685 0.836 RESID 243 (N): -4.023 0.123 -0.875 1.048 0.501 -0.274 RESID 244 (A): 2.567 ----- 2.928 0.100 0.180 3.687 RESID 245 (A): 4.984 -0.086 0.971 0.368 -0.178 1.787 RESID 246 (K): 0.748 -0.231 2.177 0.771 -1.020 0.629 RESID 247 (W): -0.612 0.304 -1.396 0.133 -0.076 -0.144 RESID 248 (A): -0.795 0.770 2.544 -0.550 0.655 -0.637 RESID 249 (K): -3.623 -0.120 0.572 -0.728 -0.230 -0.935 RESID 250 (V): 5.913 -0.429 0.356 0.587 -0.606 -1.034 RESID 251 (E): 0.194 -0.759 0.647 1.946 -0.934 -0.582 RESID 252 (G): -4.918 ----- 0.567 0.295 ----- -0.203 RESID 253 (M): 1.509 0.199 0.874 0.006 1.439 0.017 RESID 254 (I): 0.219 -0.168 -0.803 0.900 0.698 0.139 RESID 255 (H): 0.614 -0.210 -0.917 0.527 1.922 0.377 RESID 256 (G): -3.587 ----- 0.247 0.012 ----- -0.428 RESID 257 (K): -2.367 -0.096 -0.686 -0.571 -0.140 -0.700 RESID 258 (L): 0.235 -0.061 0.307 0.256 1.001 -0.247 RESID 259 (E): 0.361 0.121 -0.621 -0.822 -0.119 -0.385 RESID 260 (S): -2.155 0.175 -1.193 -0.255 0.951 -0.394 RESID 261 (S): ----- ----- -0.153 -0.018 0.468 ----- RESID 262 (E): 0.065 -0.159 -0.277 0.309 0.133 -0.479 RESID 263 (V): -2.045 -0.063 0.390 0.617 0.765 -0.194 RESID 264 (P): ----- 0.115 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.747 -0.534 0.156 ----- RESID 267 (L): -0.390 0.148 -0.301 1.113 0.892 -0.058 RESID 268 (K): -3.009 -0.143 -0.115 2.804 0.355 -0.228 RESID 269 (A): -0.452 0.188 1.251 0.049 0.090 -0.092 RESID 270 (L): 0.800 0.256 -0.014 0.155 1.373 -0.536 RESID 271 (V): -1.126 -0.058 -1.017 1.028 1.009 0.018 RESID 272 (A): 0.990 -0.116 -1.259 0.515 0.193 -0.122 RESID 273 (E): -1.745 -0.083 -0.565 0.886 0.525 -0.508 RESID 274 (L): -1.175 -0.089 -0.643 0.742 1.355 -0.186 RESID 275 (I): -2.486 -0.275 0.202 2.248 2.240 -0.063 RESID 276 (E): -0.074 -0.136 -1.036 1.510 1.246 -0.152 RESID 277 (L): -2.251 0.109 1.303 0.064 1.320 -0.016 RESID 278 (R): -2.919 -0.320 0.687 2.925 1.596 -0.194 RESID 279 (A): -2.028 -0.170 1.459 0.478 -0.813 -0.258 RESID 280 (Q): 1.613 0.083 0.921 0.629 0.449 0.279 RESID 281 (M): -0.345 -0.433 -0.789 2.340 1.407 -0.099 RESID 282 (M): -4.008 -0.381 -0.586 1.273 1.446 -0.396 RESID 283 (A): -3.129 0.080 1.384 -0.909 -0.781 -0.581 RESID 284 (L): 2.804 -0.186 -1.560 0.658 0.314 -0.736 RESID 285 (L): -3.478 -0.164 1.451 -0.197 1.269 -1.316 RESID 286 (Y): -3.075 0.333 0.226 -0.894 2.504 -0.094 RESID 287 (G): -0.601 ----- ----- 1.169 ----- -0.116 RESID 289 (I): ----- -0.120 ----- -0.998 0.343 ----- RESID 290 (G): ----- ----- ----- 0.599 ----- ----- DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 203 Average Difference: 0.743 +/- 2.350 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 222 Average Difference: 0.021 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 212 Average Difference: -0.054 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 217 Average Difference: -0.342 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 199 Average Difference: -0.546 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 203 Average Difference: 0.131 +/- 0.587 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 126.010 0.590 RESID 70 (K): HA 4.360 4.360 4.825 -0.465 RESID 70 (K): C 176.000 176.000 174.267 1.733 RESID 70 (K): CA 56.450 56.450 55.537 0.913 RESID 70 (K): CB 33.850 33.850 35.222 -1.372 RESID 70 (K): H 8.530 8.530 8.420 0.110 RESID 71 (T): N 111.030 111.030 113.321 -2.291 RESID 71 (T): HA 4.400 4.400 4.432 -0.032 RESID 71 (T): C 175.650 175.650 174.371 1.279 RESID 71 (T): CA 60.610 60.610 61.351 -0.741 RESID 71 (T): CB 71.520 71.520 69.773 1.747 RESID 71 (T): H 7.390 7.390 7.886 -0.496 RESID 72 (L): N 121.560 121.560 122.429 -0.869 RESID 72 (L): C 177.870 177.870 178.315 -0.445 RESID 72 (L): CA 58.480 58.480 59.586 -1.106 RESID 72 (L): CB 42.180 42.180 41.742 0.438 RESID 72 (L): H 8.980 8.980 8.581 0.399 RESID 73 (D): N 115.530 115.530 117.251 -1.721 RESID 73 (D): HA 4.330 4.330 4.374 -0.044 RESID 73 (D): C 179.290 179.290 178.296 0.994 RESID 73 (D): CA 57.840 57.840 57.185 0.655 RESID 73 (D): CB 40.830 40.830 40.614 0.216 RESID 73 (D): H 8.270 8.270 8.782 -0.512 RESID 74 (V): N 122.330 122.330 120.523 1.807 RESID 74 (V): HA 3.740 3.740 3.781 -0.041 RESID 74 (V): C 178.970 178.970 177.800 1.170 RESID 74 (V): CA 66.360 66.360 65.871 0.489 RESID 74 (V): CB 31.950 31.950 31.926 0.024 RESID 74 (V): H 7.400 7.400 7.255 0.145 RESID 75 (L): N 121.360 121.360 121.287 0.073 RESID 75 (L): HA 4.030 4.030 4.197 -0.167 RESID 75 (L): C 179.240 179.240 179.576 -0.336 RESID 75 (L): CA 58.230 58.230 58.083 0.147 RESID 75 (L): CB 42.890 42.890 41.255 1.635 RESID 75 (L): H 8.300 8.300 8.621 -0.321 RESID 76 (R): N 117.230 117.230 118.494 -1.264 RESID 76 (R): HA 3.920 3.920 3.987 -0.067 RESID 76 (R): C 178.290 178.290 178.989 -0.699 RESID 76 (R): CA 60.770 60.770 60.013 0.757 RESID 76 (R): CB 30.210 30.210 29.776 0.434 RESID 76 (R): H 8.520 8.520 8.739 -0.219 RESID 77 (G): N 104.570 104.570 107.340 -2.770 RESID 77 (G): C 176.180 176.180 176.065 0.115 RESID 77 (G): CA 47.170 47.170 46.717 0.453 RESID 77 (G): H 7.620 7.620 8.222 -0.602 RESID 78 (E): N 120.270 120.270 123.157 -2.887 RESID 78 (E): HA 4.270 4.270 4.018 0.252 RESID 78 (E): C 179.030 179.030 179.151 -0.121 RESID 78 (E): CA 58.870 58.870 59.263 -0.393 RESID 78 (E): CB 31.400 31.400 29.488 1.912 RESID 78 (E): H 8.100 8.100 8.294 -0.194 RESID 79 (L): N 116.000 116.000 120.084 -4.084 RESID 79 (L): HA 4.510 4.510 3.916 0.594 RESID 79 (L): C 179.630 179.630 178.972 0.658 RESID 79 (L): CA 56.690 56.690 58.706 -2.016 RESID 79 (L): CB 44.800 44.800 41.636 3.164 RESID 79 (L): H 8.230 8.230 8.543 -0.313 RESID 80 (R): N 120.020 120.020 118.427 1.593 RESID 80 (R): HA 3.750 3.750 3.904 -0.154 RESID 80 (R): C 178.490 178.490 179.165 -0.675 RESID 80 (R): CA 62.000 62.000 59.842 2.158 RESID 80 (R): CB 31.240 31.240 29.933 1.307 RESID 80 (R): H 8.210 8.210 8.369 -0.159 RESID 81 (G): N 108.090 108.090 107.502 0.588 RESID 81 (G): C 173.540 173.540 175.857 -2.317 RESID 81 (G): CA 48.000 48.000 46.668 1.332 RESID 81 (G): H 8.890 8.890 8.568 0.322 RESID 82 (Q): C 179.540 179.540 178.133 1.407 RESID 82 (Q): CA 58.710 58.710 58.928 -0.218 RESID 82 (Q): CB 29.100 29.100 28.715 0.385 RESID 83 (R): N 118.220 118.220 120.232 -2.012 RESID 83 (R): HA 3.950 3.950 4.041 -0.091 RESID 83 (R): C 177.710 177.710 178.245 -0.535 RESID 83 (R): CA 59.900 59.900 59.332 0.568 RESID 83 (R): CB 29.650 29.650 29.805 -0.155 RESID 83 (R): H 7.320 7.320 8.521 -1.201 RESID 84 (E): N 118.810 118.810 119.861 -1.051 RESID 84 (E): HA 3.850 3.850 4.174 -0.324 RESID 84 (E): C 178.750 178.750 178.717 0.033 RESID 84 (E): CA 61.010 61.010 59.479 1.531 RESID 84 (E): CB 29.410 29.410 29.547 -0.137 RESID 84 (E): H 8.450 8.450 8.308 0.142 RESID 85 (A): N 122.790 122.790 122.600 0.190 RESID 85 (A): HA 4.190 4.190 4.119 0.071 RESID 85 (A): C 180.360 180.360 179.548 0.812 RESID 85 (A): CA 55.460 55.460 55.137 0.323 RESID 85 (A): CB 18.080 18.080 18.267 -0.187 RESID 85 (A): H 8.420 8.420 8.213 0.206 RESID 86 (F): N 119.400 119.400 119.908 -0.508 RESID 86 (F): HA 4.290 4.290 4.192 0.098 RESID 86 (F): C 177.560 177.560 177.354 0.206 RESID 86 (F): CA 61.640 61.640 61.635 0.005 RESID 86 (F): CB 39.640 39.640 39.299 0.341 RESID 86 (F): H 7.490 7.490 8.203 -0.713 RESID 87 (L): N 117.470 117.470 119.825 -2.355 RESID 87 (L): HA 4.070 4.070 4.008 0.062 RESID 87 (L): C 178.880 178.880 178.500 0.380 RESID 87 (L): CA 57.960 57.960 58.462 -0.502 RESID 87 (L): CB 42.100 42.100 41.738 0.362 RESID 87 (L): H 8.010 8.010 8.775 -0.765 RESID 88 (S): N 113.770 113.770 115.082 -1.312 RESID 88 (S): HA 4.070 4.070 4.140 -0.070 RESID 88 (S): C 175.680 175.680 176.920 -1.240 RESID 88 (S): CA 63.070 63.070 62.412 0.658 RESID 88 (S): H 8.100 8.100 8.368 -0.268 RESID 89 (E): N 120.570 120.570 121.942 -1.372 RESID 89 (E): HA 3.970 3.970 4.005 -0.035 RESID 89 (E): C 178.940 178.940 178.944 -0.004 RESID 89 (E): CA 59.260 59.260 59.362 -0.102 RESID 89 (E): CB 29.330 29.330 29.270 0.060 RESID 89 (E): H 7.400 7.400 7.854 -0.454 RESID 90 (I): N 119.350 119.350 119.639 -0.289 RESID 90 (I): HA 3.690 3.690 3.933 -0.243 RESID 90 (I): C 177.230 177.230 178.749 -1.519 RESID 90 (I): CA 63.470 63.470 63.135 0.336 RESID 90 (I): CB 36.390 36.390 36.476 -0.086 RESID 90 (I): H 7.250 7.250 8.082 -0.832 RESID 91 (I): N 116.350 116.350 119.003 -2.653 RESID 91 (I): HA 3.400 3.400 3.813 -0.413 RESID 91 (I): C 176.690 176.690 176.558 0.132 RESID 91 (I): CA 65.730 65.730 63.304 2.426 RESID 91 (I): CB 38.770 38.770 38.097 0.673 RESID 91 (I): H 7.860 7.860 8.464 -0.604 RESID 92 (K): N 116.000 116.000 117.010 -1.010 RESID 92 (K): HA 4.140 4.140 4.279 -0.139 RESID 92 (K): C 176.270 176.270 176.670 -0.400 RESID 92 (K): CA 57.480 57.480 57.438 0.042 RESID 92 (K): CB 33.300 33.300 32.984 0.316 RESID 92 (K): H 7.170 7.170 7.874 -0.704 RESID 93 (S): N 114.650 114.650 115.411 -0.761 RESID 93 (S): HA 4.550 4.550 4.377 0.173 RESID 93 (S): C 173.370 173.370 173.072 0.298 RESID 93 (S): CA 57.240 57.240 59.009 -1.769 RESID 93 (S): CB 65.650 65.650 63.994 1.656 RESID 93 (S): H 7.730 7.730 7.826 -0.096 RESID 94 (D): N 121.230 121.230 123.501 -2.271 RESID 94 (D): HA 4.930 4.930 4.773 0.157 RESID 94 (D): C 176.560 176.560 175.686 0.874 RESID 94 (D): CA 54.510 54.510 53.486 1.024 RESID 94 (D): CB 42.650 42.650 41.791 0.859 RESID 94 (D): H 8.280 8.280 8.519 -0.239 RESID 95 (G): N 109.310 109.310 108.867 0.443 RESID 95 (G): C 171.080 171.080 171.614 -0.534 RESID 95 (G): CA 42.770 42.770 43.306 -0.536 RESID 95 (G): H 8.160 8.160 7.658 0.502 RESID 97 (F): HA 5.140 5.140 4.661 0.479 RESID 97 (F): C 175.230 175.230 176.053 -0.823 RESID 97 (F): CA 56.490 56.490 55.883 0.607 RESID 97 (F): CB 41.620 41.620 42.045 -0.425 RESID 98 (T): N 112.600 112.600 111.266 1.334 RESID 98 (T): HA 4.570 4.570 4.111 0.459 RESID 98 (T): C 176.690 176.690 174.673 2.017 RESID 98 (T): CA 60.290 60.290 59.972 0.318 RESID 98 (T): CB 71.600 71.600 71.189 0.411 RESID 98 (T): H 8.990 8.990 8.312 0.678 RESID 99 (I): N 119.240 119.240 121.622 -2.382 RESID 99 (I): HA 3.820 3.820 3.807 0.013 RESID 99 (I): C 176.090 176.090 176.343 -0.253 RESID 99 (I): CA 60.140 60.140 63.262 -3.122 RESID 99 (I): CB 36.950 36.950 37.873 -0.923 RESID 99 (I): H 9.230 9.230 8.174 1.056 RESID 100 (L): N 119.660 119.660 120.438 -0.778 RESID 100 (L): HA 4.030 4.030 4.143 -0.113 RESID 100 (L): C 181.050 181.050 178.816 2.234 RESID 100 (L): CA 57.560 57.560 58.067 -0.507 RESID 100 (L): CB 40.120 40.120 41.700 -1.580 RESID 100 (L): H 7.310 7.310 7.973 -0.663 RESID 101 (Q): N 121.450 121.450 119.239 2.211 RESID 101 (Q): HA 4.250 4.250 4.270 -0.020 RESID 101 (Q): CA 59.700 59.700 58.803 0.897 RESID 101 (Q): CB 31.790 31.790 28.328 3.462 RESID 101 (Q): H 7.790 7.790 8.200 -0.410 RESID 102 (L): C 178.590 178.590 179.300 -0.710 RESID 102 (L): CA 58.630 58.630 58.177 0.453 RESID 102 (L): CB 41.310 41.310 41.442 -0.132 RESID 103 (V): N 118.520 118.520 115.796 2.724 RESID 103 (V): HA 3.420 3.420 3.767 -0.347 RESID 103 (V): C 177.930 177.930 177.920 0.010 RESID 103 (V): CA 66.040 66.040 65.885 0.155 RESID 103 (V): CB 31.630 31.630 30.242 1.388 RESID 103 (V): H 8.670 8.670 8.460 0.210 RESID 104 (G): N 109.430 109.430 108.519 0.911 RESID 104 (G): C 174.600 174.600 175.426 -0.826 RESID 104 (G): CA 48.040 48.040 47.047 0.993 RESID 104 (G): H 7.880 7.880 8.234 -0.354 RESID 105 (Y): N 122.270 122.270 123.935 -1.665 RESID 105 (Y): HA 3.880 3.880 4.451 -0.571 RESID 105 (Y): C 176.310 176.310 176.918 -0.608 RESID 105 (Y): CA 64.100 64.100 60.018 4.082 RESID 105 (Y): CB 38.370 38.370 38.883 -0.513 RESID 105 (Y): H 8.170 8.170 8.422 -0.252 RESID 106 (L): N 120.100 120.100 121.197 -1.097 RESID 106 (L): HA 3.740 3.740 3.817 -0.077 RESID 106 (L): C 178.280 178.280 178.483 -0.203 RESID 106 (L): CA 58.630 58.630 58.023 0.607 RESID 106 (L): CB 42.730 42.730 41.125 1.605 RESID 106 (L): H 7.610 7.610 8.334 -0.724 RESID 107 (R): N 116.670 116.670 118.906 -2.236 RESID 107 (R): HA 3.680 3.680 4.185 -0.505 RESID 107 (R): C 179.480 179.480 178.579 0.901 RESID 107 (R): CA 59.580 59.580 59.236 0.344 RESID 107 (R): CB 31.240 31.240 29.902 1.338 RESID 107 (R): H 8.240 8.240 7.872 0.368 RESID 108 (V): N 121.970 121.970 119.508 2.462 RESID 108 (V): HA 3.400 3.400 3.683 -0.283 RESID 108 (V): C 178.440 178.440 178.624 -0.184 RESID 108 (V): CA 67.950 67.950 66.277 1.673 RESID 108 (V): CB 30.440 30.440 31.208 -0.768 RESID 108 (V): H 8.200 8.200 7.929 0.271 RESID 109 (V): N 108.940 108.940 116.692 -7.752 RESID 109 (V): HA 4.240 4.240 3.477 0.763 RESID 109 (V): C 175.070 175.070 177.577 -2.507 RESID 109 (V): CA 62.590 62.590 65.866 -3.276 RESID 109 (V): CB 29.650 29.650 29.863 -0.213 RESID 109 (V): H 7.760 7.760 8.110 -0.350 RESID 110 (D): N 124.670 124.670 122.384 2.286 RESID 110 (D): HA 4.620 4.620 4.324 0.296 RESID 110 (D): C 177.310 177.310 178.811 -1.501 RESID 110 (D): CA 59.980 59.980 58.019 1.961 RESID 110 (D): CB 44.950 44.950 40.600 4.350 RESID 110 (D): H 7.360 7.360 8.360 -1.000 RESID 111 (T): N 102.340 102.340 112.891 -10.551 RESID 111 (T): HA 5.100 5.100 3.918 1.182 RESID 111 (T): C 174.940 174.940 176.886 -1.946 RESID 111 (T): CA 60.650 60.650 66.007 -5.357 RESID 111 (T): CB 69.610 69.610 68.718 0.892 RESID 111 (T): H 6.380 6.380 7.995 -1.615 RESID 112 (D): N 119.750 119.750 123.363 -3.613 RESID 112 (D): HA 3.860 3.860 4.354 -0.494 RESID 112 (D): C 178.850 178.850 178.374 0.476 RESID 112 (D): CA 58.230 58.230 58.141 0.089 RESID 112 (D): CB 39.400 39.400 40.478 -1.078 RESID 112 (D): H 9.050 9.050 8.363 0.687 RESID 113 (L): N 123.910 123.910 121.271 2.639 RESID 113 (L): HA 3.810 3.810 3.949 -0.139 RESID 113 (L): C 182.040 182.040 178.413 3.627 RESID 113 (L): CA 57.320 57.320 57.942 -0.622 RESID 113 (L): CB 40.750 40.750 41.633 -0.882 RESID 113 (L): H 9.710 9.710 7.782 1.928 RESID 114 (L): N 117.640 117.640 119.972 -2.332 RESID 114 (L): HA 4.110 4.110 3.939 0.171 RESID 114 (L): C 179.540 179.540 178.793 0.747 RESID 114 (L): CA 57.560 57.560 57.764 -0.204 RESID 114 (L): CB 41.470 41.470 42.089 -0.619 RESID 114 (L): H 8.270 8.270 8.288 -0.018 RESID 115 (L): N 116.520 116.520 115.083 1.437 RESID 115 (L): HA 4.140 4.140 4.434 -0.294 RESID 115 (L): C 173.850 173.850 176.118 -2.268 RESID 115 (L): CA 55.420 55.420 53.986 1.434 RESID 115 (L): CB 44.720 44.720 41.425 3.295 RESID 115 (L): H 8.160 8.160 8.055 0.105 RESID 116 (K): N 114.710 114.710 117.413 -2.703 RESID 116 (K): HA 3.810 3.810 4.016 -0.206 RESID 116 (K): C 176.510 176.510 176.018 0.492 RESID 116 (K): CA 57.200 57.200 56.788 0.412 RESID 116 (K): CB 29.020 29.020 29.478 -0.458 RESID 116 (K): H 7.580 7.580 7.834 -0.254 RESID 117 (V): N 119.050 119.050 119.003 0.047 RESID 117 (V): HA 3.610 3.610 4.120 -0.510 RESID 117 (V): C 175.860 175.860 175.962 -0.102 RESID 117 (V): CA 63.510 63.510 61.165 2.345 RESID 117 (V): CB 32.350 32.350 32.320 0.030 RESID 117 (V): H 7.980 7.980 8.196 -0.216 RESID 118 (D): N 126.900 126.900 121.351 5.549 RESID 118 (D): HA 4.250 4.250 4.531 -0.281 RESID 118 (D): C 177.700 177.700 177.048 0.652 RESID 118 (D): CA 56.050 56.050 55.032 1.018 RESID 118 (D): CB 42.580 42.580 41.677 0.903 RESID 118 (D): H 8.930 8.930 8.376 0.554 RESID 119 (S): N 124.790 124.790 121.609 3.181 RESID 119 (S): HA 4.070 4.070 4.241 -0.171 RESID 119 (S): C 177.220 177.220 176.054 1.166 RESID 119 (S): CA 61.640 61.640 60.852 0.788 RESID 119 (S): CB 63.510 63.510 63.087 0.423 RESID 119 (S): H 8.560 8.560 8.752 -0.192 RESID 120 (T): N 119.880 119.880 118.292 1.588 RESID 120 (T): HA 4.190 4.190 4.135 0.055 RESID 120 (T): C 177.120 177.120 176.175 0.945 RESID 120 (T): CA 66.280 66.280 65.958 0.322 RESID 120 (T): CB 68.420 68.420 68.703 -0.283 RESID 120 (T): H 8.310 8.310 7.869 0.441 RESID 121 (K): N 122.270 122.270 122.928 -0.658 RESID 121 (K): HA 4.120 4.120 4.048 0.072 RESID 121 (K): C 178.970 178.970 178.924 0.046 RESID 121 (K): CA 59.580 59.580 59.948 -0.368 RESID 121 (K): CB 34.250 34.250 32.270 1.980 RESID 121 (K): H 7.700 7.700 8.809 -1.109 RESID 122 (V): N 120.070 120.070 119.902 0.168 RESID 122 (V): HA 3.430 3.430 3.945 -0.515 RESID 122 (V): C 179.860 179.860 177.693 2.167 RESID 122 (V): CA 68.580 68.580 65.456 3.124 RESID 122 (V): CB 32.820 32.820 31.397 1.423 RESID 122 (V): H 7.890 7.890 8.075 -0.185 RESID 123 (D): N 122.270 122.270 120.863 1.407 RESID 123 (D): HA 4.470 4.470 4.359 0.111 RESID 123 (D): C 178.630 178.630 178.339 0.291 RESID 123 (D): CA 57.800 57.800 57.905 -0.105 RESID 123 (D): CB 42.020 42.020 41.124 0.896 RESID 123 (D): H 8.270 8.270 8.070 0.200 RESID 124 (E): N 119.600 119.600 119.200 0.400 RESID 124 (E): HA 3.970 3.970 4.062 -0.092 RESID 124 (E): C 179.920 179.920 179.103 0.817 RESID 124 (E): CA 60.060 60.060 59.067 0.993 RESID 124 (E): CB 29.970 29.970 29.402 0.568 RESID 124 (E): H 8.610 8.610 8.424 0.186 RESID 125 (A): N 120.070 120.070 122.343 -2.273 RESID 125 (A): HA 3.830 3.830 4.047 -0.217 RESID 125 (A): C 178.760 178.760 179.498 -0.738 RESID 125 (A): CA 55.380 55.380 55.041 0.339 RESID 125 (A): CB 20.140 20.140 18.402 1.738 RESID 125 (A): H 8.420 8.420 8.658 -0.238 RESID 126 (G): N 106.740 106.740 106.402 0.338 RESID 126 (G): C 175.740 175.740 175.927 -0.187 RESID 126 (G): CA 47.290 47.290 46.834 0.456 RESID 126 (G): H 8.200 8.200 8.426 -0.226 RESID 127 (K): N 120.920 120.920 122.096 -1.176 RESID 127 (K): HA 3.930 3.930 4.024 -0.094 RESID 127 (K): C 180.320 180.320 178.927 1.393 RESID 127 (K): CA 60.210 60.210 59.403 0.807 RESID 127 (K): CB 32.980 32.980 32.435 0.545 RESID 127 (K): H 8.000 8.000 8.159 -0.159 RESID 128 (K): N 118.400 118.400 119.574 -1.174 RESID 128 (K): HA 4.170 4.170 4.199 -0.029 RESID 128 (K): C 180.030 180.030 178.852 1.178 RESID 128 (K): CA 58.750 58.750 58.600 0.150 RESID 128 (K): CB 32.270 32.270 32.143 0.127 RESID 128 (K): H 7.170 7.170 7.900 -0.730 RESID 129 (V): N 121.050 121.050 120.785 0.265 RESID 129 (V): HA 3.280 3.280 3.398 -0.118 RESID 129 (V): C 177.120 177.120 177.739 -0.619 RESID 129 (V): CA 67.350 67.350 66.731 0.619 RESID 129 (V): CB 31.630 31.630 30.804 0.826 RESID 129 (V): H 7.980 7.980 8.136 -0.156 RESID 130 (K): N 120.040 120.040 120.024 0.016 RESID 130 (K): HA 3.700 3.700 3.884 -0.184 RESID 130 (K): C 178.550 178.550 178.883 -0.333 RESID 130 (K): CA 60.330 60.330 60.197 0.133 RESID 130 (K): CB 33.770 33.770 32.310 1.460 RESID 130 (K): H 8.910 8.910 8.553 0.357 RESID 131 (A): N 119.570 119.570 122.163 -2.593 RESID 131 (A): HA 4.220 4.220 4.009 0.211 RESID 131 (A): C 180.520 180.520 179.251 1.269 RESID 131 (A): CA 55.220 55.220 55.261 -0.041 RESID 131 (A): CB 18.470 18.470 18.154 0.316 RESID 131 (A): H 7.920 7.920 7.816 0.104 RESID 132 (Y): N 120.510 120.510 120.592 -0.082 RESID 132 (Y): HA 4.460 4.460 4.219 0.241 RESID 132 (Y): C 176.510 176.510 177.921 -1.411 RESID 132 (Y): CA 61.640 61.640 61.508 0.132 RESID 132 (Y): CB 38.690 38.690 38.664 0.025 RESID 132 (Y): H 7.930 7.930 8.265 -0.335 RESID 133 (L): N 117.290 117.290 120.374 -3.084 RESID 133 (L): HA 3.840 3.840 3.618 0.222 RESID 133 (L): C 178.610 178.610 178.141 0.469 RESID 133 (L): CA 57.720 57.720 58.444 -0.724 RESID 133 (L): CB 40.430 40.430 41.838 -1.408 RESID 133 (L): H 8.240 8.240 8.579 -0.339 RESID 134 (E): N 119.140 119.140 117.829 1.311 RESID 134 (E): HA 3.860 3.860 4.217 -0.357 RESID 134 (E): C 180.200 180.200 178.964 1.236 RESID 134 (E): CA 59.940 59.940 58.283 1.657 RESID 134 (E): CB 29.810 29.810 29.477 0.333 RESID 134 (E): H 8.370 8.370 8.548 -0.178 RESID 135 (K): N 121.390 121.390 120.088 1.302 RESID 135 (K): HA 4.000 4.000 4.035 -0.035 RESID 135 (K): C 179.080 179.080 178.682 0.398 RESID 135 (K): CA 59.620 59.620 59.173 0.447 RESID 135 (K): CB 32.270 32.270 32.512 -0.242 RESID 135 (K): H 7.820 7.820 7.839 -0.019 RESID 136 (I): N 110.310 110.310 112.116 -1.806 RESID 136 (I): HA 4.300 4.300 3.866 0.434 RESID 136 (I): C 175.520 175.520 176.555 -1.035 RESID 136 (I): CA 62.430 62.430 62.353 0.077 RESID 136 (I): CB 37.980 37.980 38.228 -0.248 RESID 136 (I): H 7.380 7.380 7.620 -0.240 RESID 137 (G): N 106.680 106.680 106.949 -0.269 RESID 137 (G): C 174.160 174.160 174.102 0.058 RESID 137 (G): CA 45.470 45.470 44.371 1.099 RESID 137 (G): H 7.470 7.470 7.567 -0.097 RESID 138 (I): N 124.310 124.310 122.352 1.958 RESID 138 (I): HA 4.200 4.200 4.370 -0.170 RESID 138 (I): C 174.190 174.190 175.453 -1.263 RESID 138 (I): CA 59.380 59.380 59.283 0.097 RESID 138 (I): CB 37.340 37.340 37.056 0.284 RESID 138 (I): H 8.530 8.530 8.275 0.255 RESID 139 (R): N 125.490 125.490 128.150 -2.660 RESID 139 (R): HA 4.620 4.620 4.628 -0.008 RESID 139 (R): C 175.750 175.750 175.151 0.599 RESID 139 (R): CA 54.660 54.660 54.951 -0.291 RESID 139 (R): CB 33.140 33.140 31.770 1.370 RESID 139 (R): H 8.240 8.240 8.037 0.203 RESID 140 (G): N 104.750 104.750 110.770 -6.020 RESID 140 (G): C 172.920 172.920 172.510 0.410 RESID 140 (G): CA 45.430 45.430 45.186 0.244 RESID 140 (G): H 7.900 7.900 7.966 -0.066 RESID 141 (D): HA 4.510 4.510 4.641 -0.131 RESID 141 (D): C 175.060 175.060 176.429 -1.369 RESID 141 (D): CA 56.170 56.170 54.601 1.569 RESID 141 (D): CB 40.830 40.830 41.987 -1.157 RESID 142 (S): N 110.240 110.240 115.260 -5.020 RESID 142 (S): HA 4.740 4.740 4.721 0.019 RESID 142 (S): C 175.110 175.110 175.898 -0.788 RESID 142 (S): CA 55.700 55.700 57.310 -1.610 RESID 142 (S): CB 67.390 67.390 65.072 2.318 RESID 142 (S): H 7.560 7.560 8.068 -0.508 RESID 143 (V): N 122.950 122.950 122.291 0.659 RESID 143 (V): HA 3.730 3.730 3.788 -0.058 RESID 143 (V): C 176.230 176.230 177.161 -0.931 RESID 143 (V): CA 66.640 66.640 65.772 0.868 RESID 143 (V): CB 31.240 31.240 31.393 -0.153 RESID 143 (V): H 9.470 9.470 8.788 0.682 RESID 144 (E): N 121.390 121.390 120.167 1.223 RESID 144 (E): HA 3.640 3.640 4.058 -0.418 RESID 144 (E): C 176.880 176.880 178.487 -1.607 RESID 144 (E): CA 63.310 63.310 59.387 3.923 RESID 144 (E): CB 28.070 28.070 28.186 -0.116 RESID 144 (E): H 9.640 9.640 8.945 0.695 RESID 145 (A): N 118.770 118.770 122.647 -3.877 RESID 145 (A): HA 4.260 4.260 4.240 0.020 RESID 145 (A): C 180.350 180.350 179.628 0.722 RESID 145 (A): CA 54.780 54.780 54.401 0.379 RESID 145 (A): CB 19.190 19.190 18.060 1.130 RESID 145 (A): H 7.860 7.860 7.361 0.499 RESID 146 (A): N 120.920 120.920 122.444 -1.524 RESID 146 (A): HA 4.140 4.140 4.055 0.085 RESID 146 (A): C 179.150 179.150 178.960 0.190 RESID 146 (A): CA 55.260 55.260 54.949 0.311 RESID 146 (A): CB 18.790 18.790 18.566 0.224 RESID 146 (A): H 8.110 8.110 8.638 -0.528 RESID 147 (L): N 118.810 118.810 119.795 -0.985 RESID 147 (L): HA 3.880 3.880 4.069 -0.189 RESID 147 (L): C 179.080 179.080 178.303 0.777 RESID 147 (L): CA 58.390 58.390 57.860 0.530 RESID 147 (L): CB 42.260 42.260 40.946 1.315 RESID 147 (L): H 8.360 8.360 8.462 -0.102 RESID 148 (D): N 121.620 121.620 120.541 1.079 RESID 148 (D): HA 4.520 4.520 4.226 0.294 RESID 148 (D): C 178.800 178.800 178.039 0.761 RESID 148 (D): CA 58.390 58.390 57.955 0.435 RESID 148 (D): CB 40.750 40.750 40.855 -0.104 RESID 148 (D): H 8.770 8.770 8.438 0.332 RESID 149 (N): N 118.630 118.630 118.124 0.506 RESID 149 (N): HA 4.570 4.570 4.394 0.176 RESID 149 (N): C 177.970 177.970 177.620 0.350 RESID 149 (N): CA 56.010 56.010 56.699 -0.689 RESID 149 (N): CB 38.610 38.610 38.734 -0.124 RESID 149 (N): H 7.960 7.960 7.965 -0.005 RESID 150 (L): N 120.030 120.030 120.860 -0.830 RESID 150 (L): HA 4.060 4.060 3.938 0.122 RESID 150 (L): C 177.790 177.790 179.253 -1.463 RESID 150 (L): CA 58.870 58.870 58.125 0.745 RESID 150 (L): CB 41.860 41.860 41.884 -0.024 RESID 150 (L): H 8.230 8.230 8.396 -0.166 RESID 151 (M): N 115.820 115.820 118.148 -2.328 RESID 151 (M): HA 4.390 4.390 4.344 0.046 RESID 151 (M): C 179.760 179.760 179.204 0.556 RESID 151 (M): CA 57.400 57.400 57.942 -0.542 RESID 151 (M): CB 31.080 31.080 31.400 -0.320 RESID 151 (M): H 8.800 8.800 8.417 0.383 RESID 152 (I): N 120.330 120.330 120.784 -0.454 RESID 152 (I): HA 3.840 3.840 3.706 0.134 RESID 152 (I): C 178.660 178.660 178.464 0.196 RESID 152 (I): CA 65.800 65.800 64.481 1.319 RESID 152 (I): CB 38.450 38.450 36.558 1.892 RESID 152 (I): H 8.540 8.540 8.807 -0.267 RESID 153 (K): N 118.930 118.930 119.892 -0.962 RESID 153 (K): HA 4.200 4.200 4.062 0.138 RESID 153 (K): C 179.650 179.650 179.605 0.045 RESID 153 (K): CA 59.980 59.980 59.693 0.287 RESID 153 (K): CB 33.540 33.540 32.465 1.075 RESID 153 (K): H 7.510 7.510 8.097 -0.587 RESID 154 (V): N 119.810 119.810 120.625 -0.815 RESID 154 (V): HA 3.630 3.630 3.595 0.035 RESID 154 (V): C 178.350 178.350 177.873 0.477 RESID 154 (V): CA 67.230 67.230 66.862 0.368 RESID 154 (V): CB 32.740 32.740 32.018 0.722 RESID 154 (V): H 8.740 8.740 8.529 0.211 RESID 155 (Y): N 118.370 118.370 118.171 0.199 RESID 155 (Y): HA 4.270 4.270 4.310 -0.040 RESID 155 (Y): C 178.580 178.580 178.264 0.316 RESID 155 (Y): CA 62.910 62.910 60.610 2.300 RESID 155 (Y): CB 37.980 37.980 37.517 0.463 RESID 155 (Y): H 8.520 8.520 8.664 -0.144 RESID 156 (E): N 119.900 119.900 121.697 -1.797 RESID 156 (E): HA 4.180 4.180 4.388 -0.208 RESID 156 (E): C 179.270 179.270 179.057 0.213 RESID 156 (E): CA 59.380 59.380 59.051 0.329 RESID 156 (E): CB 30.210 30.210 29.297 0.913 RESID 156 (E): H 8.250 8.250 8.426 -0.176 RESID 157 (I): N 119.510 119.510 117.486 2.024 RESID 157 (I): HA 4.080 4.080 3.910 0.170 RESID 157 (I): C 177.890 177.890 178.108 -0.218 RESID 157 (I): CA 63.310 63.310 63.250 0.060 RESID 157 (I): CB 38.210 38.210 37.149 1.061 RESID 157 (I): H 7.630 7.630 7.928 -0.298 RESID 158 (T): N 114.240 114.240 115.212 -0.972 RESID 158 (T): HA 4.130 4.130 4.092 0.038 RESID 158 (T): C 175.530 175.530 175.795 -0.265 RESID 158 (T): CA 64.460 64.460 65.649 -1.189 RESID 158 (T): CB 69.610 69.610 68.924 0.686 RESID 158 (T): H 7.770 7.770 7.946 -0.176 RESID 159 (K): N 120.280 120.280 119.885 0.395 RESID 159 (K): HA 4.310 4.310 4.358 -0.048 RESID 159 (K): C 177.420 177.420 177.114 0.306 RESID 159 (K): CA 57.400 57.400 56.431 0.969 RESID 159 (K): CB 33.220 33.220 33.753 -0.533 RESID 159 (K): H 7.890 7.890 8.277 -0.387 RESID 160 (G): N 107.910 107.910 107.881 0.029 RESID 160 (G): C 174.430 174.430 173.982 0.448 RESID 160 (G): CA 45.980 45.980 45.136 0.843 RESID 160 (G): H 7.930 7.930 7.946 -0.016 RESID 161 (T): N 113.570 113.570 111.354 2.216 RESID 161 (T): HA 4.390 4.390 4.515 -0.125 RESID 161 (T): C 174.790 174.790 173.609 1.181 RESID 161 (T): CA 61.960 61.960 61.440 0.520 RESID 161 (T): CB 70.010 70.010 70.205 -0.195 RESID 161 (T): H 7.970 7.970 7.651 0.319 RESID 162 (V): N 121.980 121.980 125.364 -3.384 RESID 162 (V): HA 4.120 4.120 4.154 -0.034 RESID 162 (V): C 176.300 176.300 176.373 -0.073 RESID 162 (V): CA 62.830 62.830 62.838 -0.008 RESID 162 (V): CB 33.060 33.060 31.415 1.645 RESID 162 (V): H 8.130 8.130 8.741 -0.611 RESID 163 (E): N 124.140 124.140 116.018 8.122 RESID 163 (E): HA 4.310 4.310 3.909 0.401 RESID 163 (E): C 176.870 176.870 176.180 0.690 RESID 163 (E): CA 57.080 57.080 58.708 -1.628 RESID 163 (E): CB 30.440 30.440 28.137 2.303 RESID 163 (E): H 8.490 8.490 7.963 0.527 RESID 164 (S): N 116.800 116.800 118.484 -1.684 RESID 164 (S): HA 4.430 4.430 4.700 -0.270 RESID 164 (S): C 174.940 174.940 174.117 0.823 RESID 164 (S): CA 59.070 59.070 57.894 1.176 RESID 164 (S): CB 64.220 64.220 64.298 -0.078 RESID 164 (S): H 8.300 8.300 8.147 0.153 RESID 165 (S): C 174.660 174.660 173.931 0.729 RESID 165 (S): CA 58.870 58.870 59.014 -0.144 RESID 165 (S): CB 64.060 64.060 62.454 1.606 RESID 166 (A): N 125.490 125.490 128.837 -3.347 RESID 166 (A): HA 4.350 4.350 4.614 -0.264 RESID 166 (A): C 177.780 177.780 175.719 2.061 RESID 166 (A): CA 53.000 53.000 50.997 2.003 RESID 166 (A): CB 19.340 19.340 20.520 -1.180 RESID 166 (A): H 8.180 8.180 7.883 0.297 RESID 167 (Q): N 118.690 118.690 119.589 -0.899 RESID 167 (Q): HA 4.340 4.340 4.245 0.095 RESID 167 (Q): C 176.680 176.680 176.232 0.448 RESID 167 (Q): CA 56.250 56.250 55.868 0.382 RESID 167 (Q): CB 29.650 29.650 28.611 1.039 RESID 167 (Q): H 8.170 8.170 8.525 -0.355 RESID 168 (G): N 109.670 109.670 114.619 -4.949 RESID 168 (G): C 174.460 174.460 174.151 0.309 RESID 168 (G): CA 45.670 45.670 44.430 1.240 RESID 168 (G): H 8.250 8.250 8.650 -0.400 RESID 169 (T): N 112.660 112.660 115.252 -2.592 RESID 169 (T): HA 4.360 4.360 4.359 0.001 RESID 169 (T): C 174.720 174.720 173.713 1.007 RESID 169 (T): CA 62.080 62.080 61.423 0.657 RESID 169 (T): CB 69.930 69.930 70.178 -0.248 RESID 169 (T): H 8.070 8.070 7.603 0.467 RESID 170 (D): N 123.090 123.090 118.712 4.378 RESID 170 (D): HA 4.700 4.700 4.482 0.218 RESID 170 (D): C 176.130 176.130 175.375 0.755 RESID 170 (D): CA 54.780 54.780 54.770 0.010 RESID 170 (D): CB 42.260 42.260 40.627 1.633 RESID 170 (D): H 8.170 8.170 8.525 -0.355 RESID 171 (S): N 117.110 117.110 116.997 0.113 RESID 171 (S): HA 4.430 4.430 4.332 0.098 RESID 171 (S): C 174.770 174.770 175.479 -0.709 RESID 171 (S): CA 57.960 57.960 58.438 -0.478 RESID 171 (S): CB 64.940 64.940 64.140 0.800 RESID 171 (S): H 8.450 8.450 8.484 -0.034 RESID 172 (E): N 122.970 122.970 123.395 -0.425 RESID 172 (E): HA 4.030 4.030 3.996 0.034 RESID 172 (E): C 178.860 178.860 178.582 0.278 RESID 172 (E): CA 59.700 59.700 59.739 -0.039 RESID 172 (E): CB 29.650 29.650 29.409 0.241 RESID 172 (E): H 8.830 8.830 9.003 -0.173 RESID 173 (E): N 119.750 119.750 118.447 1.303 RESID 173 (E): HA 3.980 3.980 4.027 -0.047 RESID 173 (E): C 178.920 178.920 178.771 0.149 RESID 173 (E): CA 60.060 60.060 59.277 0.783 RESID 173 (E): CB 29.730 29.730 29.110 0.619 RESID 173 (E): H 8.580 8.580 8.961 -0.381 RESID 174 (L): N 121.860 121.860 119.481 2.379 RESID 174 (L): HA 4.180 4.180 3.983 0.197 RESID 174 (L): C 178.210 178.210 178.779 -0.569 RESID 174 (L): CA 57.880 57.880 57.197 0.683 RESID 174 (L): CB 41.150 41.150 41.777 -0.627 RESID 174 (L): H 7.920 7.920 7.557 0.363 RESID 175 (K): N 118.740 118.740 119.540 -0.800 RESID 175 (K): HA 3.780 3.780 3.868 -0.088 RESID 175 (K): C 178.700 178.700 179.142 -0.442 RESID 175 (K): CA 61.170 61.170 60.269 0.901 RESID 175 (K): CB 32.430 32.430 32.230 0.200 RESID 175 (K): H 8.340 8.340 8.319 0.021 RESID 176 (T): N 113.820 113.820 117.282 -3.462 RESID 176 (T): HA 3.840 3.840 3.969 -0.129 RESID 176 (T): C 176.620 176.620 176.036 0.584 RESID 176 (T): CA 66.910 66.910 67.165 -0.255 RESID 176 (T): CB 69.610 69.610 68.796 0.814 RESID 176 (T): H 7.950 7.950 8.279 -0.329 RESID 177 (L): N 124.380 124.380 122.460 1.920 RESID 177 (L): HA 3.830 3.830 4.083 -0.253 RESID 177 (L): C 177.790 177.790 178.113 -0.323 RESID 177 (L): CA 57.990 57.990 57.723 0.267 RESID 177 (L): CB 42.580 42.580 41.822 0.758 RESID 177 (L): H 7.480 7.480 7.973 -0.493 RESID 178 (L): N 117.230 117.230 119.276 -2.046 RESID 178 (L): HA 3.840 3.840 3.733 0.106 RESID 178 (L): C 179.540 179.540 179.198 0.342 RESID 178 (L): CA 58.390 58.390 57.437 0.953 RESID 178 (L): CB 42.340 42.340 41.328 1.012 RESID 178 (L): H 8.670 8.670 7.928 0.742 RESID 179 (L): N 119.230 119.230 120.915 -1.685 RESID 179 (L): HA 4.080 4.080 4.047 0.033 RESID 179 (L): C 179.310 179.310 178.724 0.586 RESID 179 (L): CA 58.390 58.390 58.145 0.245 RESID 179 (L): CB 42.020 42.020 40.994 1.026 RESID 179 (L): H 7.940 7.940 8.260 -0.320 RESID 180 (K): N 121.910 121.910 120.969 0.941 RESID 180 (K): HA 4.190 4.190 4.075 0.115 RESID 180 (K): C 178.740 178.740 179.103 -0.363 RESID 180 (K): CA 59.180 59.180 59.003 0.177 RESID 180 (K): CB 31.870 31.870 31.809 0.061 RESID 180 (K): H 7.420 7.420 7.969 -0.549 RESID 181 (F): N 118.220 118.220 118.948 -0.728 RESID 181 (F): HA 4.750 4.750 4.266 0.484 RESID 181 (F): C 178.520 178.520 177.790 0.730 RESID 181 (F): CA 57.080 57.080 60.279 -3.199 RESID 181 (F): CB 37.980 37.980 38.147 -0.167 RESID 181 (F): H 9.000 9.000 8.534 0.466 RESID 182 (S): N 113.300 113.300 116.078 -2.778 RESID 182 (S): HA 3.930 3.930 3.998 -0.068 RESID 182 (S): C 177.080 177.080 176.631 0.449 RESID 182 (S): CA 62.000 62.000 62.361 -0.361 RESID 182 (S): CB 63.510 63.510 62.990 0.520 RESID 182 (S): H 8.620 8.620 8.652 -0.032 RESID 183 (E): N 121.540 121.540 120.559 0.981 RESID 183 (E): HA 4.070 4.070 4.033 0.037 RESID 183 (E): C 179.860 179.860 179.028 0.832 RESID 183 (E): CA 59.780 59.780 58.977 0.802 RESID 183 (E): CB 29.890 29.890 28.915 0.976 RESID 183 (E): H 8.250 8.250 8.467 -0.217 RESID 184 (D): N 121.740 121.740 121.018 0.722 RESID 184 (D): HA 4.510 4.510 4.392 0.118 RESID 184 (D): C 179.570 179.570 178.326 1.244 RESID 184 (D): CA 57.560 57.560 57.481 0.079 RESID 184 (D): CB 40.990 40.990 40.773 0.217 RESID 184 (D): H 8.840 8.840 8.494 0.346 RESID 185 (L): N 121.420 121.420 120.606 0.814 RESID 185 (L): HA 4.130 4.130 4.021 0.109 RESID 185 (L): C 178.840 178.840 178.952 -0.112 RESID 185 (L): CA 58.230 58.230 57.979 0.251 RESID 185 (L): CB 42.650 42.650 42.104 0.546 RESID 185 (L): H 8.350 8.350 8.380 -0.030 RESID 186 (K): N 119.640 119.640 117.981 1.659 RESID 186 (K): HA 4.120 4.120 4.126 -0.006 RESID 186 (K): C 178.820 178.820 179.325 -0.505 RESID 186 (K): CA 59.740 59.740 58.399 1.341 RESID 186 (K): CB 32.510 32.510 31.594 0.916 RESID 186 (K): H 8.220 8.220 8.241 -0.021 RESID 187 (A): N 120.160 120.160 123.000 -2.840 RESID 187 (A): HA 4.160 4.160 4.080 0.080 RESID 187 (A): C 180.450 180.450 179.966 0.484 RESID 187 (A): CA 55.140 55.140 55.538 -0.398 RESID 187 (A): CB 18.470 18.470 18.079 0.391 RESID 187 (A): H 8.010 8.010 8.491 -0.481 RESID 188 (E): N 117.930 117.930 118.000 -0.070 RESID 188 (E): HA 4.180 4.180 4.036 0.144 RESID 188 (E): C 178.780 178.780 179.182 -0.402 RESID 188 (E): CA 58.830 58.830 59.439 -0.609 RESID 188 (E): CB 29.970 29.970 29.364 0.606 RESID 188 (E): H 7.640 7.640 8.190 -0.550 RESID 189 (Q): N 117.230 117.230 119.894 -2.664 RESID 189 (Q): HA 4.230 4.230 4.171 0.059 RESID 189 (Q): C 179.190 179.190 178.362 0.828 RESID 189 (Q): CA 59.740 59.740 59.080 0.660 RESID 189 (Q): CB 29.650 29.650 29.249 0.401 RESID 189 (Q): H 8.280 8.280 8.261 0.019 RESID 190 (E): N 118.340 118.340 120.790 -2.450 RESID 190 (E): HA 4.120 4.120 3.996 0.124 RESID 190 (E): C 178.210 178.210 179.127 -0.917 RESID 190 (E): CA 58.750 58.750 59.075 -0.325 RESID 190 (E): CB 29.970 29.970 29.369 0.601 RESID 190 (E): H 8.250 8.250 8.511 -0.261 RESID 191 (L): N 118.930 118.930 120.765 -1.835 RESID 191 (L): HA 4.090 4.090 4.008 0.082 RESID 191 (L): C 178.500 178.500 179.030 -0.530 RESID 191 (L): CA 57.000 57.000 57.847 -0.848 RESID 191 (L): CB 42.500 42.500 40.770 1.730 RESID 191 (L): H 7.530 7.530 8.377 -0.847 RESID 192 (H): N 115.650 115.650 119.183 -3.533 RESID 192 (H): HA 4.720 4.720 4.228 0.492 RESID 192 (H): C 176.090 176.090 177.761 -1.671 RESID 192 (H): CA 56.690 56.690 60.319 -3.629 RESID 192 (H): CB 30.760 30.760 30.084 0.676 RESID 192 (H): H 7.450 7.450 8.428 -0.978 RESID 193 (S): N 115.480 115.480 114.256 1.224 RESID 193 (S): HA 4.310 4.310 3.993 0.317 RESID 193 (S): CA 60.180 60.180 60.991 -0.811 RESID 193 (S): CB 64.060 64.060 62.143 1.917 RESID 193 (S): H 8.020 8.020 8.176 -0.156 RESID 194 (E): C 177.410 177.410 179.117 -1.707 RESID 194 (E): CA 57.840 57.840 59.088 -1.248 RESID 194 (E): CB 29.890 29.890 29.638 0.252 RESID 195 (A): N 122.910 122.910 123.204 -0.294 RESID 195 (A): HA 4.190 4.190 4.064 0.126 RESID 195 (A): C 178.610 178.610 179.600 -0.990 RESID 195 (A): CA 53.790 53.790 54.929 -1.139 RESID 195 (A): CB 19.260 19.260 18.636 0.625 RESID 195 (A): H 8.020 8.020 7.881 0.139 RESID 196 (K): N 117.770 117.770 116.076 1.694 RESID 196 (K): HA 4.260 4.260 4.332 -0.072 RESID 196 (K): C 177.400 177.400 176.187 1.213 RESID 196 (K): CA 57.000 57.000 54.751 2.249 RESID 196 (K): CB 32.740 32.740 32.527 0.213 RESID 196 (K): H 7.990 7.990 8.052 -0.062 RESID 197 (G): N 109.010 109.010 107.840 1.170 RESID 197 (G): C 175.770 175.770 175.450 0.320 RESID 197 (G): CA 46.100 46.100 44.908 1.192 RESID 197 (G): H 8.220 8.220 7.519 0.701 RESID 198 (G): N 109.150 109.150 111.779 -2.629 RESID 198 (G): C 174.760 174.760 175.898 -1.138 RESID 198 (G): CA 46.930 46.930 46.870 0.060 RESID 198 (G): H 8.210 8.210 8.438 -0.228 RESID 199 (E): N 121.560 121.560 121.389 0.171 RESID 199 (E): HA 4.020 4.020 4.045 -0.025 RESID 199 (E): C 178.500 178.500 178.106 0.394 RESID 199 (E): CA 59.900 59.900 59.386 0.514 RESID 199 (E): CB 29.570 29.570 29.314 0.256 RESID 199 (E): H 8.510 8.510 8.631 -0.121 RESID 200 (A): N 122.390 122.390 122.494 -0.104 RESID 200 (A): HA 4.200 4.200 4.178 0.022 RESID 200 (A): C 180.360 180.360 180.068 0.292 RESID 200 (A): CA 54.780 54.780 54.859 -0.079 RESID 200 (A): CB 18.390 18.390 18.026 0.364 RESID 200 (A): H 8.190 8.190 7.649 0.541 RESID 201 (L): N 120.800 120.800 120.790 0.010 RESID 201 (L): HA 4.210 4.210 4.340 -0.130 RESID 201 (L): C 179.270 179.270 179.095 0.175 RESID 201 (L): CA 57.680 57.680 57.421 0.259 RESID 201 (L): CB 42.180 42.180 41.361 0.819 RESID 201 (L): H 7.720 7.720 8.327 -0.607 RESID 202 (L): N 120.680 120.680 120.870 -0.190 RESID 202 (L): HA 3.980 3.980 4.029 -0.049 RESID 202 (L): C 179.030 179.030 178.495 0.535 RESID 202 (L): CA 58.430 58.430 58.003 0.427 RESID 202 (L): CB 41.620 41.620 41.489 0.131 RESID 202 (L): H 8.470 8.470 8.698 -0.228 RESID 203 (S): N 113.290 113.290 115.204 -1.914 RESID 203 (S): HA 4.180 4.180 4.155 0.025 RESID 203 (S): C 177.300 177.300 176.862 0.438 RESID 203 (S): CA 62.080 62.080 62.736 -0.656 RESID 203 (S): CB 63.030 63.030 62.938 0.092 RESID 203 (S): H 8.210 8.210 8.689 -0.479 RESID 204 (S): N 117.500 117.500 118.822 -1.322 RESID 204 (S): HA 4.050 4.050 4.170 -0.120 RESID 204 (S): C 177.570 177.570 176.449 1.121 RESID 204 (S): CA 61.880 61.880 61.602 0.278 RESID 204 (S): CB 63.510 63.510 62.969 0.541 RESID 204 (S): H 7.730 7.730 8.340 -0.610 RESID 205 (M): N 122.500 122.500 123.742 -1.242 RESID 205 (M): HA 4.140 4.140 4.022 0.118 RESID 205 (M): C 177.680 177.680 177.741 -0.061 RESID 205 (M): CA 60.140 60.140 59.314 0.826 RESID 205 (M): CB 33.460 33.460 32.533 0.927 RESID 205 (M): H 8.170 8.170 8.194 -0.024 RESID 206 (K): N 121.410 121.410 118.677 2.733 RESID 206 (K): HA 3.750 3.750 3.875 -0.125 RESID 206 (K): C 178.780 178.780 178.900 -0.120 RESID 206 (K): CA 60.330 60.330 60.205 0.125 RESID 206 (K): CB 32.270 32.270 32.441 -0.172 RESID 206 (K): H 8.810 8.810 8.455 0.355 RESID 207 (T): N 116.580 116.580 116.475 0.105 RESID 207 (T): HA 4.060 4.060 4.007 0.053 RESID 207 (T): C 176.730 176.730 177.298 -0.568 RESID 207 (T): CA 67.150 67.150 66.968 0.183 RESID 207 (T): CB 69.220 69.220 68.534 0.686 RESID 207 (T): H 7.930 7.930 8.266 -0.336 RESID 208 (Q): N 121.390 121.390 120.984 0.406 RESID 208 (Q): HA 4.060 4.060 4.141 -0.081 RESID 208 (Q): C 178.550 178.550 178.193 0.357 RESID 208 (Q): CA 59.300 59.300 58.875 0.425 RESID 208 (Q): CB 28.860 28.860 28.331 0.529 RESID 208 (Q): H 7.600 7.600 8.119 -0.519 RESID 209 (H): N 122.360 122.360 119.917 2.443 RESID 209 (H): HA 3.830 3.830 4.273 -0.443 RESID 209 (H): C 176.390 176.390 177.315 -0.925 RESID 209 (H): CA 61.720 61.720 60.154 1.566 RESID 209 (H): CB 29.100 29.100 30.253 -1.153 RESID 209 (H): H 8.980 8.980 8.376 0.604 RESID 210 (D): N 120.740 120.740 120.365 0.375 RESID 210 (D): HA 4.350 4.350 4.402 -0.052 RESID 210 (D): C 179.490 179.490 178.115 1.375 RESID 210 (D): CA 57.920 57.920 57.941 -0.021 RESID 210 (D): CB 40.590 40.590 40.916 -0.326 RESID 210 (D): H 8.770 8.770 8.533 0.237 RESID 211 (E): N 119.010 119.010 120.681 -1.671 RESID 211 (E): HA 3.970 3.970 3.997 -0.027 RESID 211 (E): C 179.070 179.070 178.855 0.215 RESID 211 (E): CA 59.300 59.300 59.529 -0.229 RESID 211 (E): CB 29.490 29.490 29.668 -0.178 RESID 211 (E): H 7.850 7.850 8.109 -0.259 RESID 212 (L): N 122.500 122.500 120.230 2.270 RESID 212 (L): HA 4.070 4.070 3.995 0.075 RESID 212 (L): C 179.340 179.340 179.175 0.165 RESID 212 (L): CA 58.390 58.390 57.998 0.392 RESID 212 (L): CB 42.180 42.180 41.796 0.384 RESID 212 (L): H 8.070 8.070 8.076 -0.006 RESID 213 (L): N 118.110 118.110 117.774 0.336 RESID 213 (L): HA 4.200 4.200 3.541 0.659 RESID 213 (L): C 179.610 179.610 178.941 0.669 RESID 213 (L): CA 58.750 58.750 57.583 1.167 RESID 213 (L): CB 41.230 41.230 41.154 0.076 RESID 213 (L): H 8.370 8.370 8.124 0.246 RESID 214 (K): N 117.290 117.290 120.533 -3.243 RESID 214 (K): HA 3.830 3.830 3.918 -0.088 RESID 214 (K): C 179.900 179.900 178.935 0.965 RESID 214 (K): CA 60.330 60.330 59.912 0.418 RESID 214 (K): CB 32.350 32.350 32.305 0.045 RESID 214 (K): H 7.560 7.560 8.296 -0.736 RESID 215 (K): N 120.330 120.330 119.498 0.832 RESID 215 (K): HA 4.020 4.020 4.062 -0.042 RESID 215 (K): C 180.550 180.550 179.335 1.215 RESID 215 (K): CA 60.100 60.100 59.267 0.833 RESID 215 (K): CB 32.740 32.740 32.103 0.637 RESID 215 (K): H 7.830 7.830 8.108 -0.278 RESID 216 (F): N 117.370 117.370 118.046 -0.676 RESID 216 (F): HA 4.080 4.080 4.194 -0.114 RESID 216 (F): C 178.200 178.200 177.888 0.312 RESID 216 (F): CA 62.120 62.120 60.774 1.346 RESID 216 (F): CB 39.720 39.720 38.271 1.449 RESID 216 (F): H 8.010 8.010 8.687 -0.677 RESID 217 (A): N 118.990 118.990 120.267 -1.277 RESID 217 (A): HA 4.110 4.110 4.348 -0.238 RESID 217 (A): C 177.330 177.330 178.113 -0.783 RESID 217 (A): CA 53.750 53.750 53.196 0.554 RESID 217 (A): CB 17.600 17.600 18.432 -0.832 RESID 217 (A): H 7.720 7.720 7.954 -0.234 RESID 218 (A): N 118.690 118.690 120.718 -2.028 RESID 218 (A): HA 4.360 4.360 4.385 -0.025 RESID 218 (A): C 177.930 177.930 177.632 0.298 RESID 218 (A): CA 52.090 52.090 52.922 -0.832 RESID 218 (A): CB 19.740 19.740 19.668 0.072 RESID 218 (A): H 7.280 7.280 7.664 -0.384 RESID 219 (L): N 119.980 119.980 120.609 -0.629 RESID 219 (L): HA 4.270 4.270 4.310 -0.040 RESID 219 (L): C 176.150 176.150 174.770 1.380 RESID 219 (L): CA 56.170 56.170 55.036 1.134 RESID 219 (L): CB 42.810 42.810 43.035 -0.225 RESID 219 (L): H 7.050 7.050 7.855 -0.805 RESID 220 (T): N 112.070 112.070 116.508 -4.438 RESID 220 (T): HA 4.700 4.700 4.852 -0.152 RESID 220 (T): C 173.400 173.400 172.979 0.421 RESID 220 (T): CA 58.190 58.190 58.501 -0.311 RESID 220 (T): CB 70.960 70.960 69.310 1.650 RESID 220 (T): H 8.040 8.040 7.900 0.140 RESID 221 (P): HA 4.710 4.710 4.721 -0.011 RESID 221 (P): C 176.720 176.720 175.963 0.757 RESID 221 (P): CA 62.910 62.910 62.345 0.565 RESID 221 (P): CB 34.250 34.250 32.545 1.705 RESID 222 (T): N 120.460 120.460 116.804 3.656 RESID 222 (T): HA 4.250 4.250 4.202 0.048 RESID 222 (T): C 175.190 175.190 175.618 -0.428 RESID 222 (T): CA 64.650 64.650 62.247 2.403 RESID 222 (T): CB 70.410 70.410 69.519 0.891 RESID 222 (T): H 8.530 8.530 8.258 0.272 RESID 223 (F): N 122.260 122.260 122.709 -0.449 RESID 223 (F): HA 4.990 4.990 4.829 0.161 RESID 223 (F): C 172.560 172.560 175.042 -2.482 RESID 223 (F): CA 56.770 56.770 56.844 -0.074 RESID 223 (F): CB 40.590 40.590 38.746 1.844 RESID 223 (F): H 8.950 8.950 7.757 1.193 RESID 224 (L): N 123.440 123.440 120.831 2.609 RESID 224 (L): HA 4.670 4.670 4.484 0.186 RESID 224 (L): C 175.090 175.090 177.244 -2.154 RESID 224 (L): CA 54.030 54.030 54.271 -0.241 RESID 224 (L): CB 46.300 46.300 42.703 3.597 RESID 224 (L): H 7.210 7.210 7.020 0.190 RESID 225 (T): N 113.010 113.010 115.929 -2.919 RESID 225 (T): HA 4.790 4.790 4.693 0.097 RESID 225 (T): C 176.130 176.130 174.665 1.465 RESID 225 (T): CA 59.860 59.860 61.262 -1.402 RESID 225 (T): CB 72.860 72.860 70.634 2.226 RESID 225 (T): H 9.200 9.200 8.379 0.821 RESID 226 (S): N 115.350 115.350 120.175 -4.825 RESID 226 (S): C 177.410 177.410 176.085 1.325 RESID 226 (S): CA 57.400 57.400 58.742 -1.342 RESID 226 (S): CB 66.200 66.200 63.820 2.380 RESID 226 (S): H 8.830 8.830 8.530 0.300 RESID 227 (E): N 121.200 121.200 121.644 -0.444 RESID 227 (E): HA 4.020 4.020 3.938 0.082 RESID 227 (E): C 177.680 177.680 177.420 0.260 RESID 227 (E): CA 59.500 59.500 58.681 0.820 RESID 227 (E): CB 29.570 29.570 29.601 -0.031 RESID 227 (E): H 8.320 8.320 8.857 -0.537 RESID 228 (D): N 115.350 115.350 117.965 -2.615 RESID 228 (D): HA 4.550 4.550 4.414 0.136 RESID 228 (D): C 177.640 177.640 177.824 -0.184 RESID 228 (D): CA 57.400 57.400 56.785 0.615 RESID 228 (D): CB 43.050 43.050 40.639 2.412 RESID 228 (D): H 7.570 7.570 8.197 -0.627 RESID 229 (I): N 108.150 108.150 114.710 -6.560 RESID 229 (I): HA 4.510 4.510 4.341 0.169 RESID 229 (I): C 173.130 173.130 177.442 -4.312 RESID 229 (I): CA 61.290 61.290 62.694 -1.404 RESID 229 (I): CB 39.400 39.400 38.864 0.537 RESID 229 (I): H 7.190 7.190 7.610 -0.420 RESID 230 (S): N 115.290 115.290 118.455 -3.165 RESID 230 (S): HA 4.760 4.760 4.149 0.611 RESID 230 (S): C 176.060 176.060 174.303 1.757 RESID 230 (S): CA 57.920 57.920 58.307 -0.388 RESID 230 (S): CB 66.120 66.120 61.692 4.428 RESID 230 (S): H 7.460 7.460 8.267 -0.807 RESID 231 (G): C 173.260 173.260 173.448 -0.188 RESID 231 (G): CA 45.550 45.550 44.676 0.874 RESID 232 (Y): N 115.290 115.290 118.705 -3.415 RESID 232 (Y): HA 4.700 4.700 4.827 -0.127 RESID 232 (Y): C 172.820 172.820 174.163 -1.343 RESID 232 (Y): CA 55.100 55.100 54.837 0.263 RESID 232 (Y): CB 39.800 39.800 39.644 0.156 RESID 232 (Y): H 7.370 7.370 7.376 -0.006 RESID 233 (L): N 120.980 120.980 122.772 -1.792 RESID 233 (L): HA 4.430 4.430 4.521 -0.091 RESID 233 (L): C 176.360 176.360 177.569 -1.209 RESID 233 (L): CA 55.660 55.660 54.393 1.267 RESID 233 (L): CB 40.430 40.430 41.089 -0.659 RESID 233 (L): H 8.830 8.830 8.956 -0.126 RESID 234 (T): N 116.170 116.170 115.468 0.702 RESID 234 (T): HA 4.010 4.010 3.477 0.533 RESID 234 (T): C 173.070 173.070 173.488 -0.418 RESID 234 (T): CA 62.910 62.910 64.109 -1.199 RESID 234 (T): CB 70.170 70.170 69.176 0.994 RESID 234 (T): H 8.050 8.050 7.870 0.180 RESID 235 (V): N 117.640 117.640 121.797 -4.157 RESID 235 (V): HA 4.210 4.210 4.000 0.210 RESID 235 (V): C 172.330 172.330 174.350 -2.020 RESID 235 (V): CA 58.750 58.750 58.908 -0.158 RESID 235 (V): CB 35.880 35.880 31.932 3.948 RESID 235 (V): H 7.160 7.160 7.609 -0.449 RESID 236 (P): HA 4.190 4.190 4.455 -0.265 RESID 236 (P): C 173.710 173.710 175.529 -1.819 RESID 236 (P): CA 62.830 62.830 61.874 0.956 RESID 236 (P): CB 32.270 32.270 33.602 -1.332 RESID 237 (E): N 113.540 113.540 116.695 -3.155 RESID 237 (E): HA 4.380 4.380 4.130 0.250 RESID 237 (E): C 176.690 176.690 177.227 -0.537 RESID 237 (E): CA 53.750 53.750 54.378 -0.628 RESID 237 (E): CB 33.220 33.220 31.776 1.444 RESID 237 (E): H 7.930 7.930 8.328 -0.398 RESID 238 (Y): N 119.400 119.400 119.558 -0.158 RESID 238 (Y): HA 4.000 4.000 4.524 -0.524 RESID 238 (Y): C 177.610 177.610 177.455 0.155 RESID 238 (Y): CA 62.630 62.630 60.682 1.948 RESID 238 (Y): CB 37.740 37.740 38.242 -0.502 RESID 238 (Y): H 8.490 8.490 8.361 0.129 RESID 239 (G): N 104.160 104.160 103.904 0.256 RESID 239 (G): C 173.350 173.350 173.606 -0.256 RESID 239 (G): CA 45.270 45.270 44.526 0.744 RESID 239 (G): H 7.960 7.960 8.271 -0.311 RESID 240 (A): N 121.860 121.860 123.235 -1.375 RESID 240 (A): HA 4.170 4.170 4.877 -0.707 RESID 240 (A): C 172.160 172.160 174.695 -2.535 RESID 240 (A): CA 50.110 50.110 49.601 0.509 RESID 240 (A): CB 20.930 20.930 19.955 0.975 RESID 240 (A): H 6.910 6.910 7.550 -0.640 RESID 241 (P): HA 4.550 4.550 4.365 0.185 RESID 241 (P): C 176.610 176.610 175.005 1.605 RESID 241 (P): CA 61.520 61.520 61.863 -0.343 RESID 241 (P): CB 33.300 33.300 32.871 0.429 RESID 242 (M): N 114.000 114.000 116.478 -2.478 RESID 242 (M): HA 4.390 4.390 4.552 -0.162 RESID 242 (M): C 173.960 173.960 175.143 -1.183 RESID 242 (M): CA 54.660 54.660 53.737 0.923 RESID 242 (M): CB 34.170 34.170 36.215 -2.045 RESID 242 (M): H 8.040 8.040 7.858 0.182 RESID 243 (N): N 119.570 119.570 124.622 -5.052 RESID 243 (N): HA 4.940 4.940 4.720 0.220 RESID 243 (N): C 174.320 174.320 175.351 -1.031 RESID 243 (N): CA 53.080 53.080 53.034 0.046 RESID 243 (N): CB 38.850 38.850 37.090 1.760 RESID 243 (N): H 7.960 7.960 9.056 -1.096 RESID 244 (A): N 132.250 132.250 126.537 5.713 RESID 244 (A): C 181.580 181.580 178.443 3.137 RESID 244 (A): CA 55.770 55.770 55.357 0.413 RESID 244 (A): CB 19.030 19.030 18.933 0.097 RESID 244 (A): H 12.110 12.110 7.990 4.120 RESID 245 (A): N 125.780 125.780 120.807 4.973 RESID 245 (A): HA 3.870 3.870 3.989 -0.119 RESID 245 (A): C 180.640 180.640 179.612 1.028 RESID 245 (A): CA 55.660 55.660 55.270 0.390 RESID 245 (A): CB 17.840 17.840 18.260 -0.420 RESID 245 (A): H 10.240 10.240 8.456 1.784 RESID 246 (K): N 119.810 119.810 119.201 0.609 RESID 246 (K): HA 3.830 3.830 4.067 -0.237 RESID 246 (K): C 180.500 180.500 178.444 2.056 RESID 246 (K): CA 59.900 59.900 58.942 0.958 RESID 246 (K): CB 31.320 31.320 32.199 -0.879 RESID 246 (K): H 8.470 8.470 7.584 0.886 RESID 247 (W): N 121.170 121.170 121.951 -0.781 RESID 247 (W): HA 4.620 4.620 4.383 0.237 RESID 247 (W): C 176.510 176.510 177.907 -1.397 RESID 247 (W): CA 59.820 59.820 60.175 -0.355 RESID 247 (W): CB 29.570 29.570 29.780 -0.210 RESID 247 (W): H 8.330 8.330 8.604 -0.274 RESID 248 (A): N 119.130 119.130 119.853 -0.723 RESID 248 (A): HA 4.540 4.540 3.818 0.722 RESID 248 (A): C 182.110 182.110 179.657 2.453 RESID 248 (A): CA 54.190 54.190 54.980 -0.790 RESID 248 (A): CB 18.710 18.710 18.037 0.673 RESID 248 (A): H 7.990 7.990 8.751 -0.761 RESID 249 (K): N 116.000 116.000 119.526 -3.526 RESID 249 (K): HA 3.970 3.970 4.070 -0.100 RESID 249 (K): C 179.380 179.380 178.781 0.599 RESID 249 (K): CA 58.710 58.710 59.553 -0.843 RESID 249 (K): CB 32.510 32.510 32.694 -0.184 RESID 249 (K): H 6.900 6.900 7.775 -0.875 RESID 250 (V): N 122.270 122.270 115.954 6.316 RESID 250 (V): HA 3.340 3.340 3.789 -0.449 RESID 250 (V): C 178.160 178.160 177.760 0.400 RESID 250 (V): CA 66.760 66.760 66.076 0.684 RESID 250 (V): CB 30.840 30.840 30.811 0.029 RESID 250 (V): H 7.050 7.050 8.056 -1.006 RESID 251 (E): N 120.520 120.520 120.983 -0.463 RESID 251 (E): HA 3.180 3.180 3.939 -0.759 RESID 251 (E): C 179.480 179.480 178.870 0.610 RESID 251 (E): CA 60.690 60.690 59.333 1.357 RESID 251 (E): CB 28.070 28.070 29.160 -1.090 RESID 251 (E): H 8.020 8.020 8.756 -0.736 RESID 252 (G): N 102.930 102.930 107.514 -4.584 RESID 252 (G): C 176.920 176.920 176.434 0.486 RESID 252 (G): CA 47.410 47.410 47.106 0.304 RESID 252 (G): H 7.830 7.830 8.080 -0.250 RESID 253 (M): N 123.200 123.200 121.777 1.423 RESID 253 (M): HA 4.250 4.250 4.004 0.246 RESID 253 (M): C 179.370 179.370 178.457 0.913 RESID 253 (M): CA 59.300 59.300 59.276 0.024 RESID 253 (M): CB 33.930 33.930 32.474 1.456 RESID 253 (M): H 7.890 7.890 7.866 0.024 RESID 254 (I): N 120.150 120.150 119.629 0.521 RESID 254 (I): HA 3.560 3.560 3.631 -0.071 RESID 254 (I): C 177.250 177.250 177.963 -0.713 RESID 254 (I): CA 66.520 66.520 65.702 0.818 RESID 254 (I): CB 38.290 38.290 37.656 0.635 RESID 254 (I): H 8.260 8.260 8.320 -0.060 RESID 255 (H): N 119.810 119.810 119.150 0.660 RESID 255 (H): HA 4.000 4.000 4.181 -0.181 RESID 255 (H): C 176.460 176.460 177.408 -0.948 RESID 255 (H): CA 60.330 60.330 59.966 0.364 RESID 255 (H): CB 31.630 31.630 29.787 1.843 RESID 255 (H): H 8.900 8.900 8.642 0.258 RESID 256 (G): N 103.160 103.160 106.464 -3.304 RESID 256 (G): C 176.320 176.320 175.875 0.445 RESID 256 (G): CA 46.890 46.890 46.868 0.022 RESID 256 (G): H 8.030 8.030 8.382 -0.352 RESID 257 (K): N 119.510 119.510 120.882 -1.372 RESID 257 (K): HA 4.000 4.000 4.030 -0.030 RESID 257 (K): C 178.660 178.660 178.916 -0.256 RESID 257 (K): CA 56.490 56.490 57.338 -0.848 RESID 257 (K): CB 31.550 31.550 31.560 -0.010 RESID 257 (K): H 7.120 7.120 7.725 -0.605 RESID 258 (L): N 120.570 120.570 117.883 2.687 RESID 258 (L): HA 3.930 3.930 4.126 -0.196 RESID 258 (L): C 177.230 177.230 178.358 -1.128 RESID 258 (L): CA 57.520 57.520 55.937 1.583 RESID 258 (L): CB 42.970 42.970 40.648 2.322 RESID 258 (L): H 8.060 8.060 8.365 -0.305 RESID 259 (E): N 114.590 114.590 117.275 -2.685 RESID 259 (E): HA 4.280 4.280 4.164 0.116 RESID 259 (E): C 176.230 176.230 176.691 -0.461 RESID 259 (E): CA 55.340 55.340 57.324 -1.984 RESID 259 (E): CB 29.330 29.330 30.301 -0.971 RESID 259 (E): H 7.330 7.330 7.998 -0.668 RESID 260 (S): N 115.240 115.240 114.099 1.141 RESID 260 (S): HA 4.490 4.490 4.653 -0.163 RESID 260 (S): C 173.770 173.770 173.628 0.142 RESID 260 (S): CA 58.350 58.350 57.722 0.628 RESID 260 (S): CB 65.090 65.090 63.698 1.392 RESID 260 (S): H 7.130 7.130 7.867 -0.737 RESID 261 (S): C 174.600 174.600 173.509 1.091 RESID 261 (S): CA 59.980 59.980 59.260 0.720 RESID 261 (S): CB 63.750 63.750 64.944 -1.194 RESID 262 (E): N 121.800 121.800 119.894 1.906 RESID 262 (E): HA 4.470 4.470 4.462 0.008 RESID 262 (E): C 174.650 174.650 174.947 -0.297 RESID 262 (E): CA 55.620 55.620 55.668 -0.048 RESID 262 (E): CB 30.210 30.210 31.856 -1.646 RESID 262 (E): H 7.840 7.840 7.735 0.105 RESID 263 (V): N 124.080 124.080 122.336 1.744 RESID 263 (V): HA 4.250 4.250 4.140 0.110 RESID 263 (V): C 174.460 174.460 174.790 -0.330 RESID 263 (V): CA 59.820 59.820 60.298 -0.478 RESID 263 (V): CB 33.620 33.620 32.691 0.930 RESID 263 (V): H 8.020 8.020 8.366 -0.346 RESID 264 (P): HA 4.520 4.520 4.194 0.326 RESID 266 (N): C 176.490 176.490 177.563 -1.073 RESID 266 (N): CA 54.780 54.780 56.472 -1.692 RESID 266 (N): CB 38.060 38.060 38.442 -0.382 RESID 267 (L): N 120.680 120.680 120.640 0.040 RESID 267 (L): HA 4.010 4.010 3.935 0.075 RESID 267 (L): C 178.050 178.050 178.167 -0.117 RESID 267 (L): CA 58.830 58.830 58.245 0.585 RESID 267 (L): CB 42.340 42.340 41.723 0.617 RESID 267 (L): H 7.660 7.660 8.095 -0.435 RESID 268 (K): N 116.740 116.740 119.315 -2.575 RESID 268 (K): HA 3.730 3.730 3.978 -0.248 RESID 268 (K): C 178.520 178.520 178.508 0.012 RESID 268 (K): CA 61.800 61.800 58.460 3.340 RESID 268 (K): CB 32.110 32.110 31.593 0.517 RESID 268 (K): H 8.280 8.280 8.170 0.110 RESID 269 (A): N 121.270 121.270 122.416 -1.146 RESID 269 (A): HA 4.240 4.240 4.131 0.109 RESID 269 (A): C 180.890 180.890 179.397 1.493 RESID 269 (A): CA 55.180 55.180 54.929 0.251 RESID 269 (A): CB 18.470 18.470 18.386 0.084 RESID 269 (A): H 7.710 7.710 8.005 -0.295 RESID 270 (L): N 119.980 119.980 119.547 0.433 RESID 270 (L): HA 4.090 4.090 3.968 0.122 RESID 270 (L): C 179.330 179.330 179.290 0.040 RESID 270 (L): CA 58.070 58.070 57.986 0.084 RESID 270 (L): CB 42.420 42.420 41.563 0.857 RESID 270 (L): H 7.750 7.750 8.308 -0.558 RESID 271 (V): N 118.450 118.450 119.521 -1.071 RESID 271 (V): HA 3.830 3.830 3.929 -0.099 RESID 271 (V): C 177.110 177.110 177.779 -0.669 RESID 271 (V): CA 67.710 67.710 67.064 0.646 RESID 271 (V): CB 31.710 31.710 31.072 0.638 RESID 271 (V): H 8.560 8.560 8.128 0.432 RESID 272 (A): N 122.560 122.560 121.864 0.696 RESID 272 (A): HA 3.880 3.880 4.100 -0.220 RESID 272 (A): C 178.700 178.700 179.987 -1.287 RESID 272 (A): CA 56.130 56.130 55.458 0.672 RESID 272 (A): CB 18.390 18.390 18.084 0.306 RESID 272 (A): H 8.120 8.120 8.195 -0.075 RESID 273 (E): N 117.290 117.290 119.284 -1.994 RESID 273 (E): HA 3.990 3.990 4.145 -0.155 RESID 273 (E): C 178.630 178.630 178.942 -0.312 RESID 273 (E): CA 60.140 60.140 58.956 1.185 RESID 273 (E): CB 29.970 29.970 29.351 0.619 RESID 273 (E): H 7.670 7.670 8.178 -0.508 RESID 274 (L): N 120.450 120.450 122.115 -1.665 RESID 274 (L): HA 4.000 4.000 4.053 -0.053 RESID 274 (L): C 178.400 178.400 178.653 -0.253 RESID 274 (L): CA 58.910 58.910 57.654 1.256 RESID 274 (L): CB 43.530 43.530 41.367 2.163 RESID 274 (L): H 8.420 8.420 8.379 0.041 RESID 275 (I): N 117.580 117.580 119.593 -2.013 RESID 275 (I): HA 3.530 3.530 3.545 -0.015 RESID 275 (I): C 178.850 178.850 177.856 0.994 RESID 275 (I): CA 66.080 66.080 66.013 0.067 RESID 275 (I): CB 38.770 38.770 37.575 1.195 RESID 275 (I): H 8.700 8.700 8.476 0.224 RESID 276 (E): N 119.100 119.100 120.431 -1.331 RESID 276 (E): HA 4.000 4.000 3.998 0.002 RESID 276 (E): C 178.540 178.540 179.264 -0.724 RESID 276 (E): CA 60.450 60.450 59.939 0.511 RESID 276 (E): CB 30.520 30.520 29.819 0.701 RESID 276 (E): H 7.950 7.950 7.942 0.008 RESID 277 (L): N 120.590 120.590 119.317 1.273 RESID 277 (L): HA 4.220 4.220 4.192 0.028 RESID 277 (L): C 179.520 179.520 179.704 -0.184 RESID 277 (L): CA 58.350 58.350 57.715 0.635 RESID 277 (L): CB 43.290 43.290 40.844 2.446 RESID 277 (L): H 8.550 8.550 8.595 -0.045 RESID 278 (R): N 116.470 116.470 120.451 -3.981 RESID 278 (R): HA 3.740 3.740 4.091 -0.351 RESID 278 (R): C 179.190 179.190 178.628 0.562 RESID 278 (R): CA 61.680 61.680 58.730 2.950 RESID 278 (R): CB 31.400 31.400 29.636 1.764 RESID 278 (R): H 8.590 8.590 8.821 -0.231 RESID 279 (A): N 120.470 120.470 121.591 -1.121 RESID 279 (A): HA 3.910 3.910 3.999 -0.089 RESID 279 (A): C 181.350 181.350 179.763 1.587 RESID 279 (A): CA 55.700 55.700 55.150 0.550 RESID 279 (A): CB 17.280 17.280 18.482 -1.202 RESID 279 (A): H 8.050 8.050 8.117 -0.067 RESID 280 (Q): N 120.070 120.070 118.229 1.841 RESID 280 (Q): HA 4.020 4.020 3.967 0.053 RESID 280 (Q): C 179.490 179.490 178.814 0.676 RESID 280 (Q): CA 59.300 59.300 58.979 0.321 RESID 280 (Q): CB 29.180 29.180 28.793 0.387 RESID 280 (Q): H 8.300 8.300 8.472 -0.172 RESID 281 (M): N 119.810 119.810 117.265 2.545 RESID 281 (M): HA 3.730 3.730 4.277 -0.547 RESID 281 (M): C 177.490 177.490 178.421 -0.931 RESID 281 (M): CA 60.690 60.690 56.770 3.920 RESID 281 (M): CB 33.930 33.930 31.820 2.110 RESID 281 (M): H 8.420 8.420 8.548 -0.128 RESID 282 (M): N 114.000 114.000 118.920 -4.920 RESID 282 (M): HA 3.880 3.880 4.214 -0.334 RESID 282 (M): C 177.650 177.650 178.296 -0.646 RESID 282 (M): CA 58.670 58.670 57.061 1.609 RESID 282 (M): CB 33.300 33.300 31.426 1.874 RESID 282 (M): H 7.890 7.890 8.300 -0.410 RESID 283 (A): N 119.970 119.970 123.366 -3.396 RESID 283 (A): HA 4.140 4.140 3.990 0.150 RESID 283 (A): C 180.580 180.580 179.043 1.537 RESID 283 (A): CA 54.110 54.110 55.087 -0.977 RESID 283 (A): CB 17.680 17.680 18.332 -0.652 RESID 283 (A): H 7.580 7.580 8.208 -0.628 RESID 284 (L): N 120.920 120.920 117.916 3.004 RESID 284 (L): HA 3.960 3.960 3.965 -0.005 RESID 284 (L): C 177.910 177.910 179.179 -1.269 RESID 284 (L): CA 57.920 57.920 57.095 0.825 RESID 284 (L): CB 42.500 42.500 41.985 0.515 RESID 284 (L): H 7.460 7.460 8.134 -0.674 RESID 285 (L): N 116.470 116.470 119.859 -3.389 RESID 285 (L): HA 3.680 3.680 3.829 -0.149 RESID 285 (L): C 178.310 178.310 176.431 1.879 RESID 285 (L): CA 57.440 57.440 57.034 0.406 RESID 285 (L): CB 43.050 43.050 41.938 1.112 RESID 285 (L): H 6.980 6.980 8.150 -1.170 RESID 286 (Y): N 111.080 111.080 113.613 -2.533 RESID 286 (Y): HA 4.900 4.900 4.585 0.315 RESID 286 (Y): C 176.090 176.090 175.529 0.561 RESID 286 (Y): CA 56.050 56.050 56.135 -0.084 RESID 286 (Y): CB 40.910 40.910 37.646 3.264 RESID 286 (Y): H 7.660 7.660 7.519 0.141 RESID 287 (G): N 108.260 108.260 110.813 -2.553 RESID 287 (G): CA 44.320 44.320 43.739 0.581 RESID 287 (G): H 7.750 7.750 7.702 0.048 RESID 289 (I): HA 3.490 3.490 4.482 -0.992 RESID 289 (I): CA 63.580 63.580 61.483 2.097 RESID 289 (I): CB 38.280 38.280 39.188 -0.908 RESID 290 (G): CA 45.740 45.740 44.571 1.169 N HA C CA CB H RESID 71 (T): -2.291 -0.032 1.279 -0.741 1.747 -0.496 RESID 72 (L): -0.869 ----- -0.445 -1.106 0.438 0.399 RESID 73 (D): -1.721 -0.044 0.994 0.655 0.216 -0.512 RESID 74 (V): 1.807 -0.041 1.170 0.489 0.024 0.145 RESID 75 (L): 0.073 -0.167 -0.336 0.147 1.635 -0.321 RESID 76 (R): -1.264 -0.067 -0.699 0.757 0.434 -0.219 RESID 77 (G): -2.770 ----- 0.115 0.453 ----- -0.602 RESID 78 (E): -2.887 0.252 -0.121 -0.393 1.912 -0.194 RESID 79 (L): -4.084 0.594 0.658 -2.016 3.164 -0.313 RESID 80 (R): 1.593 -0.154 -0.675 2.158 1.307 -0.159 RESID 81 (G): 0.588 ----- -2.317 1.332 ----- 0.322 RESID 82 (Q): ----- ----- 1.407 -0.218 0.385 ----- RESID 83 (R): -2.012 -0.091 -0.535 0.568 -0.155 -1.201 RESID 84 (E): -1.051 -0.324 0.033 1.531 -0.137 0.142 RESID 85 (A): 0.190 0.071 0.812 0.323 -0.187 0.206 RESID 86 (F): -0.508 0.098 0.206 0.005 0.341 -0.713 RESID 87 (L): -2.355 0.062 0.380 -0.502 0.362 -0.765 RESID 88 (S): -1.312 -0.070 -1.240 0.658 ----- -0.268 RESID 89 (E): -1.372 -0.035 -0.004 -0.102 0.060 -0.454 RESID 90 (I): -0.289 -0.243 -1.519 0.336 -0.086 -0.832 RESID 91 (I): -2.653 -0.413 0.132 2.426 0.673 -0.604 RESID 92 (K): -1.010 -0.139 -0.400 0.042 0.316 -0.704 RESID 93 (S): -0.761 0.173 0.298 -1.769 1.656 -0.096 RESID 94 (D): -2.271 0.157 0.874 1.024 0.859 -0.239 RESID 95 (G): 0.443 ----- -0.534 -0.536 ----- 0.502 RESID 97 (F): ----- 0.479 -0.823 0.607 -0.425 ----- RESID 98 (T): 1.334 0.459 2.017 0.318 0.411 0.678 RESID 99 (I): -2.382 0.013 -0.253 -3.122 -0.923 1.056 RESID 100 (L): -0.778 -0.113 2.234 -0.507 -1.580 -0.663 RESID 101 (Q): 2.211 -0.020 ----- 0.897 3.462 -0.410 RESID 102 (L): ----- ----- -0.710 0.453 -0.132 ----- RESID 103 (V): 2.724 -0.347 0.010 0.155 1.388 0.210 RESID 104 (G): 0.911 ----- -0.826 0.993 ----- -0.354 RESID 105 (Y): -1.665 -0.571 -0.608 4.082 -0.513 -0.252 RESID 106 (L): -1.097 -0.077 -0.203 0.607 1.605 -0.724 RESID 107 (R): -2.236 -0.505 0.901 0.344 1.338 0.368 RESID 108 (V): 2.462 -0.283 -0.184 1.673 -0.768 0.271 RESID 109 (V): -7.752 0.763 -2.507 -3.276 -0.213 -0.350 RESID 110 (D): 2.286 0.296 -1.501 1.961 4.350 -1.000 RESID 111 (T): -10.551 1.182 -1.946 -5.357 0.892 -1.615 RESID 112 (D): -3.613 -0.494 0.476 0.089 -1.078 0.687 RESID 113 (L): 2.639 -0.139 3.627 -0.622 -0.882 1.928 RESID 114 (L): -2.332 0.171 0.747 -0.204 -0.619 -0.018 RESID 115 (L): 1.437 -0.294 -2.268 1.434 3.295 0.105 RESID 116 (K): -2.703 -0.206 0.492 0.412 -0.458 -0.254 RESID 117 (V): 0.047 -0.510 -0.102 2.345 0.030 -0.216 RESID 118 (D): 5.549 -0.281 0.652 1.018 0.903 0.554 RESID 119 (S): 3.181 -0.171 1.166 0.788 0.423 -0.192 RESID 120 (T): 1.588 0.055 0.945 0.322 -0.283 0.441 RESID 121 (K): -0.658 0.072 0.046 -0.368 1.980 -1.109 RESID 122 (V): 0.168 -0.515 2.167 3.124 1.423 -0.185 RESID 123 (D): 1.407 0.111 0.291 -0.105 0.896 0.200 RESID 124 (E): 0.400 -0.092 0.817 0.993 0.568 0.186 RESID 125 (A): -2.273 -0.217 -0.738 0.339 1.738 -0.238 RESID 126 (G): 0.338 ----- -0.187 0.456 ----- -0.226 RESID 127 (K): -1.176 -0.094 1.393 0.807 0.545 -0.159 RESID 128 (K): -1.174 -0.029 1.178 0.150 0.127 -0.730 RESID 129 (V): 0.265 -0.118 -0.619 0.619 0.826 -0.156 RESID 130 (K): 0.016 -0.184 -0.333 0.133 1.460 0.357 RESID 131 (A): -2.593 0.211 1.269 -0.041 0.316 0.104 RESID 132 (Y): -0.082 0.241 -1.411 0.132 0.025 -0.335 RESID 133 (L): -3.084 0.222 0.469 -0.724 -1.408 -0.339 RESID 134 (E): 1.311 -0.357 1.236 1.657 0.333 -0.178 RESID 135 (K): 1.302 -0.035 0.398 0.447 -0.242 -0.019 RESID 136 (I): -1.806 0.434 -1.035 0.077 -0.248 -0.240 RESID 137 (G): -0.269 ----- 0.058 1.099 ----- -0.097 RESID 138 (I): 1.958 -0.170 -1.263 0.097 0.284 0.255 RESID 139 (R): -2.660 -0.008 0.599 -0.291 1.370 0.203 RESID 140 (G): -6.020 ----- 0.410 0.244 ----- -0.066 RESID 141 (D): ----- -0.131 -1.369 1.569 -1.157 ----- RESID 142 (S): -5.020 0.019 -0.788 -1.610 2.318 -0.508 RESID 143 (V): 0.659 -0.058 -0.931 0.868 -0.153 0.682 RESID 144 (E): 1.223 -0.418 -1.607 3.923 -0.116 0.695 RESID 145 (A): -3.877 0.020 0.722 0.379 1.130 0.499 RESID 146 (A): -1.524 0.085 0.190 0.311 0.224 -0.528 RESID 147 (L): -0.985 -0.189 0.777 0.530 1.315 -0.102 RESID 148 (D): 1.079 0.294 0.761 0.435 -0.104 0.332 RESID 149 (N): 0.506 0.176 0.350 -0.689 -0.124 -0.005 RESID 150 (L): -0.830 0.122 -1.463 0.745 -0.024 -0.166 RESID 151 (M): -2.328 0.046 0.556 -0.542 -0.320 0.383 RESID 152 (I): -0.454 0.134 0.196 1.319 1.892 -0.267 RESID 153 (K): -0.962 0.138 0.045 0.287 1.075 -0.587 RESID 154 (V): -0.815 0.035 0.477 0.368 0.722 0.211 RESID 155 (Y): 0.199 -0.040 0.316 2.300 0.463 -0.144 RESID 156 (E): -1.797 -0.208 0.213 0.329 0.913 -0.176 RESID 157 (I): 2.024 0.170 -0.218 0.060 1.061 -0.298 RESID 158 (T): -0.972 0.038 -0.265 -1.189 0.686 -0.176 RESID 159 (K): 0.395 -0.048 0.306 0.969 -0.533 -0.387 RESID 160 (G): 0.029 ----- 0.448 0.843 ----- -0.016 RESID 161 (T): 2.216 -0.125 1.181 0.520 -0.195 0.319 RESID 162 (V): -3.384 -0.034 -0.073 -0.008 1.645 -0.611 RESID 163 (E): 8.122 0.401 0.690 -1.628 2.303 0.527 RESID 164 (S): -1.684 -0.270 0.823 1.176 -0.078 0.153 RESID 165 (S): ----- ----- 0.729 -0.144 1.606 ----- RESID 166 (A): -3.347 -0.264 2.061 2.003 -1.180 0.297 RESID 167 (Q): -0.899 0.095 0.448 0.382 1.039 -0.355 RESID 168 (G): -4.949 ----- 0.309 1.240 ----- -0.400 RESID 169 (T): -2.592 0.001 1.007 0.657 -0.248 0.467 RESID 170 (D): 4.378 0.218 0.755 0.010 1.633 -0.355 RESID 171 (S): 0.113 0.098 -0.709 -0.478 0.800 -0.034 RESID 172 (E): -0.425 0.034 0.278 -0.039 0.241 -0.173 RESID 173 (E): 1.303 -0.047 0.149 0.783 0.619 -0.381 RESID 174 (L): 2.379 0.197 -0.569 0.683 -0.627 0.363 RESID 175 (K): -0.800 -0.088 -0.442 0.901 0.200 0.021 RESID 176 (T): -3.462 -0.129 0.584 -0.255 0.814 -0.329 RESID 177 (L): 1.920 -0.253 -0.323 0.267 0.758 -0.493 RESID 178 (L): -2.046 0.106 0.342 0.953 1.012 0.742 RESID 179 (L): -1.685 0.033 0.586 0.245 1.026 -0.320 RESID 180 (K): 0.941 0.115 -0.363 0.177 0.061 -0.549 RESID 181 (F): -0.728 0.484 0.730 -3.199 -0.167 0.466 RESID 182 (S): -2.778 -0.068 0.449 -0.361 0.520 -0.032 RESID 183 (E): 0.981 0.037 0.832 0.802 0.976 -0.217 RESID 184 (D): 0.722 0.118 1.244 0.079 0.217 0.346 RESID 185 (L): 0.814 0.109 -0.112 0.251 0.546 -0.030 RESID 186 (K): 1.659 -0.006 -0.505 1.341 0.916 -0.021 RESID 187 (A): -2.840 0.080 0.484 -0.398 0.391 -0.481 RESID 188 (E): -0.070 0.144 -0.402 -0.609 0.606 -0.550 RESID 189 (Q): -2.664 0.059 0.828 0.660 0.401 0.019 RESID 190 (E): -2.450 0.124 -0.917 -0.325 0.601 -0.261 RESID 191 (L): -1.835 0.082 -0.530 -0.848 1.730 -0.847 RESID 192 (H): -3.533 0.492 -1.671 -3.629 0.676 -0.978 RESID 193 (S): 1.224 0.317 ----- -0.811 1.917 -0.156 RESID 194 (E): ----- ----- -1.707 -1.248 0.252 ----- RESID 195 (A): -0.294 0.126 -0.990 -1.139 0.625 0.139 RESID 196 (K): 1.694 -0.072 1.213 2.249 0.213 -0.062 RESID 197 (G): 1.170 ----- 0.320 1.192 ----- 0.701 RESID 198 (G): -2.629 ----- -1.138 0.060 ----- -0.228 RESID 199 (E): 0.171 -0.025 0.394 0.514 0.256 -0.121 RESID 200 (A): -0.104 0.022 0.292 -0.079 0.364 0.541 RESID 201 (L): 0.010 -0.130 0.175 0.259 0.819 -0.607 RESID 202 (L): -0.190 -0.049 0.535 0.427 0.131 -0.228 RESID 203 (S): -1.914 0.025 0.438 -0.656 0.092 -0.479 RESID 204 (S): -1.322 -0.120 1.121 0.278 0.541 -0.610 RESID 205 (M): -1.242 0.118 -0.061 0.826 0.927 -0.024 RESID 206 (K): 2.733 -0.125 -0.120 0.125 -0.172 0.355 RESID 207 (T): 0.105 0.053 -0.568 0.183 0.686 -0.336 RESID 208 (Q): 0.406 -0.081 0.357 0.425 0.529 -0.519 RESID 209 (H): 2.443 -0.443 -0.925 1.566 -1.153 0.604 RESID 210 (D): 0.375 -0.052 1.375 -0.021 -0.326 0.237 RESID 211 (E): -1.671 -0.027 0.215 -0.229 -0.178 -0.259 RESID 212 (L): 2.270 0.075 0.165 0.392 0.384 -0.006 RESID 213 (L): 0.336 0.659 0.669 1.167 0.076 0.246 RESID 214 (K): -3.243 -0.088 0.965 0.418 0.045 -0.736 RESID 215 (K): 0.832 -0.042 1.215 0.833 0.637 -0.278 RESID 216 (F): -0.676 -0.114 0.312 1.346 1.449 -0.677 RESID 217 (A): -1.277 -0.238 -0.783 0.554 -0.832 -0.234 RESID 218 (A): -2.028 -0.025 0.298 -0.832 0.072 -0.384 RESID 219 (L): -0.629 -0.040 1.380 1.134 -0.225 -0.805 RESID 220 (T): -4.438 -0.152 0.421 -0.311 1.650 0.140 RESID 221 (P): ----- -0.011 0.757 0.565 1.705 ----- RESID 222 (T): 3.656 0.048 -0.428 2.403 0.891 0.272 RESID 223 (F): -0.449 0.161 -2.482 -0.074 1.844 1.193 RESID 224 (L): 2.609 0.186 -2.154 -0.241 3.597 0.190 RESID 225 (T): -2.919 0.097 1.465 -1.402 2.226 0.821 RESID 226 (S): -4.825 ----- 1.325 -1.342 2.380 0.300 RESID 227 (E): -0.444 0.082 0.260 0.820 -0.031 -0.537 RESID 228 (D): -2.615 0.136 -0.184 0.615 2.412 -0.627 RESID 229 (I): -6.560 0.169 -4.312 -1.404 0.537 -0.420 RESID 230 (S): -3.165 0.611 1.757 -0.388 4.428 -0.807 RESID 231 (G): ----- ----- -0.188 0.874 ----- ----- RESID 232 (Y): -3.415 -0.127 -1.343 0.263 0.156 -0.006 RESID 233 (L): -1.792 -0.091 -1.209 1.267 -0.659 -0.126 RESID 234 (T): 0.702 0.533 -0.418 -1.199 0.994 0.180 RESID 235 (V): -4.157 0.210 -2.020 -0.158 3.948 -0.449 RESID 236 (P): ----- -0.265 -1.819 0.956 -1.332 ----- RESID 237 (E): -3.155 0.250 -0.537 -0.628 1.444 -0.398 RESID 238 (Y): -0.158 -0.524 0.155 1.948 -0.502 0.129 RESID 239 (G): 0.256 ----- -0.256 0.744 ----- -0.311 RESID 240 (A): -1.375 -0.707 -2.535 0.509 0.975 -0.640 RESID 241 (P): ----- 0.185 1.605 -0.343 0.429 ----- RESID 242 (M): -2.478 -0.162 -1.183 0.923 -2.045 0.182 RESID 243 (N): -5.052 0.220 -1.031 0.046 1.760 -1.096 RESID 244 (A): 5.713 ----- 3.137 0.413 0.097 4.120 RESID 245 (A): 4.973 -0.119 1.028 0.390 -0.420 1.784 RESID 246 (K): 0.609 -0.237 2.056 0.958 -0.879 0.886 RESID 247 (W): -0.781 0.237 -1.397 -0.355 -0.210 -0.274 RESID 248 (A): -0.723 0.722 2.453 -0.790 0.673 -0.761 RESID 249 (K): -3.526 -0.100 0.599 -0.843 -0.184 -0.875 RESID 250 (V): 6.316 -0.449 0.400 0.684 0.029 -1.006 RESID 251 (E): -0.463 -0.759 0.610 1.357 -1.090 -0.736 RESID 252 (G): -4.584 ----- 0.486 0.304 ----- -0.250 RESID 253 (M): 1.423 0.246 0.913 0.024 1.456 0.024 RESID 254 (I): 0.521 -0.071 -0.713 0.818 0.635 -0.060 RESID 255 (H): 0.660 -0.181 -0.948 0.364 1.843 0.258 RESID 256 (G): -3.304 ----- 0.445 0.022 ----- -0.352 RESID 257 (K): -1.372 -0.030 -0.256 -0.848 -0.010 -0.605 RESID 258 (L): 2.687 -0.196 -1.128 1.583 2.322 -0.305 RESID 259 (E): -2.685 0.116 -0.461 -1.984 -0.971 -0.668 RESID 260 (S): 1.141 -0.163 0.142 0.628 1.392 -0.737 RESID 261 (S): ----- ----- 1.091 0.720 -1.194 ----- RESID 262 (E): 1.906 0.008 -0.297 -0.048 -1.646 0.105 RESID 263 (V): 1.744 0.110 -0.330 -0.478 0.930 -0.346 RESID 264 (P): ----- 0.326 ----- ----- ----- ----- RESID 266 (N): ----- ----- -1.073 -1.692 -0.382 ----- RESID 267 (L): 0.040 0.075 -0.117 0.585 0.617 -0.435 RESID 268 (K): -2.575 -0.248 0.012 3.340 0.517 0.110 RESID 269 (A): -1.146 0.109 1.493 0.251 0.084 -0.295 RESID 270 (L): 0.433 0.122 0.040 0.084 0.857 -0.558 RESID 271 (V): -1.071 -0.099 -0.669 0.646 0.638 0.432 RESID 272 (A): 0.696 -0.220 -1.287 0.672 0.306 -0.075 RESID 273 (E): -1.994 -0.155 -0.312 1.185 0.619 -0.508 RESID 274 (L): -1.665 -0.053 -0.253 1.256 2.163 0.041 RESID 275 (I): -2.013 -0.015 0.994 0.067 1.195 0.224 RESID 276 (E): -1.331 0.002 -0.724 0.511 0.701 0.008 RESID 277 (L): 1.273 0.028 -0.184 0.635 2.446 -0.045 RESID 278 (R): -3.981 -0.351 0.562 2.950 1.764 -0.231 RESID 279 (A): -1.121 -0.089 1.587 0.550 -1.202 -0.067 RESID 280 (Q): 1.841 0.053 0.676 0.321 0.387 -0.172 RESID 281 (M): 2.545 -0.547 -0.931 3.920 2.110 -0.128 RESID 282 (M): -4.920 -0.334 -0.646 1.609 1.874 -0.410 RESID 283 (A): -3.396 0.150 1.537 -0.977 -0.652 -0.628 RESID 284 (L): 3.004 -0.005 -1.269 0.825 0.515 -0.674 RESID 285 (L): -3.389 -0.149 1.879 0.406 1.112 -1.170 RESID 286 (Y): -2.533 0.315 0.561 -0.084 3.264 0.141 RESID 287 (G): -2.553 ----- ----- 0.581 ----- 0.048 RESID 289 (I): ----- -0.992 ----- 2.097 -0.908 ----- RESID 290 (G): ----- ----- ----- 1.169 ----- ----- DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 203 Average Difference: 0.672 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 222 Average Difference: 0.021 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 212 Average Difference: -0.068 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 217 Average Difference: -0.324 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 199 Average Difference: -0.586 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 203 Average Difference: 0.117 +/- 0.574 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 127.390 -0.790 RESID 70 (K): HA 4.360 4.360 4.757 -0.397 RESID 70 (K): C 176.000 176.000 174.679 1.321 RESID 70 (K): CA 56.450 56.450 55.462 0.987 RESID 70 (K): CB 33.850 33.850 33.137 0.713 RESID 70 (K): H 8.530 8.530 8.377 0.153 RESID 71 (T): N 111.030 111.030 118.378 -7.348 RESID 71 (T): HA 4.400 4.400 4.631 -0.231 RESID 71 (T): C 175.650 175.650 175.200 0.450 RESID 71 (T): CA 60.610 60.610 59.679 0.931 RESID 71 (T): CB 71.520 71.520 70.287 1.233 RESID 71 (T): H 7.390 7.390 8.318 -0.928 RESID 72 (L): N 121.560 121.560 122.107 -0.547 RESID 72 (L): C 177.870 177.870 178.756 -0.886 RESID 72 (L): CA 58.480 58.480 58.547 -0.067 RESID 72 (L): CB 42.180 42.180 41.868 0.312 RESID 72 (L): H 8.980 8.980 8.531 0.449 RESID 73 (D): N 115.530 115.530 118.119 -2.589 RESID 73 (D): HA 4.330 4.330 4.382 -0.052 RESID 73 (D): C 179.290 179.290 178.491 0.799 RESID 73 (D): CA 57.840 57.840 57.418 0.422 RESID 73 (D): CB 40.830 40.830 40.689 0.141 RESID 73 (D): H 8.270 8.270 8.544 -0.274 RESID 74 (V): N 122.330 122.330 119.312 3.018 RESID 74 (V): HA 3.740 3.740 3.624 0.116 RESID 74 (V): C 178.970 178.970 177.837 1.133 RESID 74 (V): CA 66.360 66.360 66.069 0.291 RESID 74 (V): CB 31.950 31.950 31.911 0.039 RESID 74 (V): H 7.400 7.400 7.220 0.180 RESID 75 (L): N 121.360 121.360 120.101 1.259 RESID 75 (L): HA 4.030 4.030 3.980 0.050 RESID 75 (L): C 179.240 179.240 179.105 0.135 RESID 75 (L): CA 58.230 58.230 58.417 -0.187 RESID 75 (L): CB 42.890 42.890 41.342 1.548 RESID 75 (L): H 8.300 8.300 8.374 -0.074 RESID 76 (R): N 117.230 117.230 119.275 -2.045 RESID 76 (R): HA 3.920 3.920 4.087 -0.167 RESID 76 (R): C 178.290 178.290 178.825 -0.535 RESID 76 (R): CA 60.770 60.770 58.694 2.076 RESID 76 (R): CB 30.210 30.210 29.595 0.615 RESID 76 (R): H 8.520 8.520 8.805 -0.285 RESID 77 (G): N 104.570 104.570 107.461 -2.891 RESID 77 (G): C 176.180 176.180 176.567 -0.387 RESID 77 (G): CA 47.170 47.170 47.011 0.159 RESID 77 (G): H 7.620 7.620 8.354 -0.734 RESID 78 (E): N 120.270 120.270 123.022 -2.752 RESID 78 (E): HA 4.270 4.270 4.182 0.088 RESID 78 (E): C 179.030 179.030 179.219 -0.189 RESID 78 (E): CA 58.870 58.870 58.850 0.020 RESID 78 (E): CB 31.400 31.400 29.238 2.162 RESID 78 (E): H 8.100 8.100 8.350 -0.250 RESID 79 (L): N 116.000 116.000 120.532 -4.532 RESID 79 (L): HA 4.510 4.510 3.991 0.519 RESID 79 (L): C 179.630 179.630 178.849 0.781 RESID 79 (L): CA 56.690 56.690 58.516 -1.825 RESID 79 (L): CB 44.800 44.800 41.574 3.226 RESID 79 (L): H 8.230 8.230 8.396 -0.166 RESID 80 (R): N 120.020 120.020 119.620 0.400 RESID 80 (R): HA 3.750 3.750 3.889 -0.139 RESID 80 (R): C 178.490 178.490 178.746 -0.256 RESID 80 (R): CA 62.000 62.000 59.877 2.123 RESID 80 (R): CB 31.240 31.240 29.974 1.266 RESID 80 (R): H 8.210 8.210 8.753 -0.543 RESID 81 (G): N 108.090 108.090 106.918 1.172 RESID 81 (G): C 173.540 173.540 176.281 -2.741 RESID 81 (G): CA 48.000 48.000 46.929 1.071 RESID 81 (G): H 8.890 8.890 8.507 0.383 RESID 82 (Q): C 179.540 179.540 178.753 0.787 RESID 82 (Q): CA 58.710 58.710 59.375 -0.665 RESID 82 (Q): CB 29.100 29.100 28.885 0.215 RESID 83 (R): N 118.220 118.220 118.436 -0.216 RESID 83 (R): HA 3.950 3.950 3.912 0.038 RESID 83 (R): C 177.710 177.710 178.757 -1.047 RESID 83 (R): CA 59.900 59.900 59.471 0.429 RESID 83 (R): CB 29.650 29.650 29.672 -0.022 RESID 83 (R): H 7.320 7.320 8.637 -1.317 RESID 84 (E): N 118.810 118.810 120.755 -1.945 RESID 84 (E): HA 3.850 3.850 4.191 -0.341 RESID 84 (E): C 178.750 178.750 179.004 -0.254 RESID 84 (E): CA 61.010 61.010 58.966 2.044 RESID 84 (E): CB 29.410 29.410 29.448 -0.038 RESID 84 (E): H 8.450 8.450 8.432 0.018 RESID 85 (A): N 122.790 122.790 123.652 -0.862 RESID 85 (A): HA 4.190 4.190 4.151 0.039 RESID 85 (A): C 180.360 180.360 179.836 0.524 RESID 85 (A): CA 55.460 55.460 55.346 0.114 RESID 85 (A): CB 18.080 18.080 18.278 -0.198 RESID 85 (A): H 8.420 8.420 8.517 -0.097 RESID 86 (F): N 119.400 119.400 118.410 0.990 RESID 86 (F): HA 4.290 4.290 4.188 0.102 RESID 86 (F): C 177.560 177.560 178.111 -0.551 RESID 86 (F): CA 61.640 61.640 62.010 -0.370 RESID 86 (F): CB 39.640 39.640 38.516 1.124 RESID 86 (F): H 7.490 7.490 8.672 -1.182 RESID 87 (L): N 117.470 117.470 120.209 -2.739 RESID 87 (L): HA 4.070 4.070 3.981 0.089 RESID 87 (L): C 178.880 178.880 178.453 0.427 RESID 87 (L): CA 57.960 57.960 58.669 -0.709 RESID 87 (L): CB 42.100 42.100 41.531 0.569 RESID 87 (L): H 8.010 8.010 8.834 -0.824 RESID 88 (S): N 113.770 113.770 114.239 -0.469 RESID 88 (S): HA 4.070 4.070 4.066 0.004 RESID 88 (S): C 175.680 175.680 176.806 -1.126 RESID 88 (S): CA 63.070 63.070 62.055 1.015 RESID 88 (S): H 8.100 8.100 8.631 -0.531 RESID 89 (E): N 120.570 120.570 121.995 -1.425 RESID 89 (E): HA 3.970 3.970 4.034 -0.064 RESID 89 (E): C 178.940 178.940 179.478 -0.538 RESID 89 (E): CA 59.260 59.260 59.592 -0.332 RESID 89 (E): CB 29.330 29.330 29.736 -0.406 RESID 89 (E): H 7.400 7.400 7.972 -0.572 RESID 90 (I): N 119.350 119.350 119.780 -0.430 RESID 90 (I): HA 3.690 3.690 4.049 -0.359 RESID 90 (I): C 177.230 177.230 178.423 -1.193 RESID 90 (I): CA 63.470 63.470 64.511 -1.041 RESID 90 (I): CB 36.390 36.390 37.711 -1.321 RESID 90 (I): H 7.250 7.250 8.653 -1.403 RESID 91 (I): N 116.350 116.350 117.896 -1.546 RESID 91 (I): HA 3.400 3.400 3.860 -0.460 RESID 91 (I): C 176.690 176.690 177.005 -0.315 RESID 91 (I): CA 65.730 65.730 63.207 2.523 RESID 91 (I): CB 38.770 38.770 38.331 0.439 RESID 91 (I): H 7.860 7.860 8.242 -0.382 RESID 92 (K): N 116.000 116.000 118.464 -2.464 RESID 92 (K): HA 4.140 4.140 4.179 -0.039 RESID 92 (K): C 176.270 176.270 177.085 -0.815 RESID 92 (K): CA 57.480 57.480 57.837 -0.357 RESID 92 (K): CB 33.300 33.300 33.126 0.174 RESID 92 (K): H 7.170 7.170 8.045 -0.875 RESID 93 (S): N 114.650 114.650 115.404 -0.754 RESID 93 (S): HA 4.550 4.550 4.363 0.187 RESID 93 (S): C 173.370 173.370 173.205 0.165 RESID 93 (S): CA 57.240 57.240 60.026 -2.786 RESID 93 (S): CB 65.650 65.650 63.716 1.934 RESID 93 (S): H 7.730 7.730 7.846 -0.116 RESID 94 (D): N 121.230 121.230 123.167 -1.937 RESID 94 (D): HA 4.930 4.930 4.794 0.136 RESID 94 (D): C 176.560 176.560 174.949 1.611 RESID 94 (D): CA 54.510 54.510 53.154 1.357 RESID 94 (D): CB 42.650 42.650 41.757 0.893 RESID 94 (D): H 8.280 8.280 8.304 -0.024 RESID 95 (G): N 109.310 109.310 108.125 1.185 RESID 95 (G): C 171.080 171.080 171.803 -0.723 RESID 95 (G): CA 42.770 42.770 43.133 -0.362 RESID 95 (G): H 8.160 8.160 7.481 0.679 RESID 97 (F): HA 5.140 5.140 4.484 0.656 RESID 97 (F): C 175.230 175.230 174.476 0.754 RESID 97 (F): CA 56.490 56.490 55.684 0.806 RESID 97 (F): CB 41.620 41.620 42.708 -1.088 RESID 98 (T): N 112.600 112.600 112.771 -0.171 RESID 98 (T): HA 4.570 4.570 4.450 0.120 RESID 98 (T): C 176.690 176.690 174.793 1.897 RESID 98 (T): CA 60.290 60.290 59.870 0.420 RESID 98 (T): CB 71.600 71.600 70.905 0.695 RESID 98 (T): H 8.990 8.990 8.243 0.747 RESID 99 (I): N 119.240 119.240 120.970 -1.730 RESID 99 (I): HA 3.820 3.820 3.633 0.187 RESID 99 (I): C 176.090 176.090 176.340 -0.250 RESID 99 (I): CA 60.140 60.140 63.335 -3.195 RESID 99 (I): CB 36.950 36.950 37.672 -0.722 RESID 99 (I): H 9.230 9.230 7.741 1.489 RESID 100 (L): N 119.660 119.660 118.595 1.065 RESID 100 (L): HA 4.030 4.030 4.072 -0.042 RESID 100 (L): C 181.050 181.050 179.381 1.669 RESID 100 (L): CA 57.560 57.560 57.978 -0.418 RESID 100 (L): CB 40.120 40.120 40.477 -0.357 RESID 100 (L): H 7.310 7.310 8.114 -0.804 RESID 101 (Q): N 121.450 121.450 118.205 3.245 RESID 101 (Q): HA 4.250 4.250 3.979 0.271 RESID 101 (Q): CA 59.700 59.700 58.387 1.313 RESID 101 (Q): CB 31.790 31.790 28.355 3.435 RESID 101 (Q): H 7.790 7.790 7.429 0.361 RESID 102 (L): C 178.590 178.590 179.194 -0.604 RESID 102 (L): CA 58.630 58.630 57.620 1.010 RESID 102 (L): CB 41.310 41.310 41.619 -0.309 RESID 103 (V): N 118.520 118.520 114.956 3.564 RESID 103 (V): HA 3.420 3.420 3.706 -0.286 RESID 103 (V): C 177.930 177.930 177.949 -0.019 RESID 103 (V): CA 66.040 66.040 65.651 0.389 RESID 103 (V): CB 31.630 31.630 30.702 0.928 RESID 103 (V): H 8.670 8.670 8.475 0.195 RESID 104 (G): N 109.430 109.430 108.697 0.733 RESID 104 (G): C 174.600 174.600 175.464 -0.864 RESID 104 (G): CA 48.040 48.040 47.241 0.799 RESID 104 (G): H 7.880 7.880 8.213 -0.333 RESID 105 (Y): N 122.270 122.270 124.148 -1.878 RESID 105 (Y): HA 3.880 3.880 4.359 -0.479 RESID 105 (Y): C 176.310 176.310 177.017 -0.707 RESID 105 (Y): CA 64.100 64.100 59.999 4.101 RESID 105 (Y): CB 38.370 38.370 38.712 -0.343 RESID 105 (Y): H 8.170 8.170 8.024 0.146 RESID 106 (L): N 120.100 120.100 121.189 -1.089 RESID 106 (L): HA 3.740 3.740 3.767 -0.027 RESID 106 (L): C 178.280 178.280 178.418 -0.138 RESID 106 (L): CA 58.630 58.630 58.037 0.593 RESID 106 (L): CB 42.730 42.730 41.558 1.172 RESID 106 (L): H 7.610 7.610 8.192 -0.582 RESID 107 (R): N 116.670 116.670 118.840 -2.170 RESID 107 (R): HA 3.680 3.680 3.887 -0.207 RESID 107 (R): C 179.480 179.480 178.142 1.338 RESID 107 (R): CA 59.580 59.580 58.608 0.972 RESID 107 (R): CB 31.240 31.240 29.177 2.063 RESID 107 (R): H 8.240 8.240 7.684 0.556 RESID 108 (V): N 121.970 121.970 118.786 3.184 RESID 108 (V): HA 3.400 3.400 3.511 -0.111 RESID 108 (V): C 178.440 178.440 178.242 0.198 RESID 108 (V): CA 67.950 67.950 66.288 1.662 RESID 108 (V): CB 30.440 30.440 30.941 -0.501 RESID 108 (V): H 8.200 8.200 7.763 0.438 RESID 109 (V): N 108.940 108.940 115.383 -6.443 RESID 109 (V): HA 4.240 4.240 3.537 0.703 RESID 109 (V): C 175.070 175.070 177.285 -2.215 RESID 109 (V): CA 62.590 62.590 65.605 -3.015 RESID 109 (V): CB 29.650 29.650 30.527 -0.877 RESID 109 (V): H 7.760 7.760 7.756 0.004 RESID 110 (D): N 124.670 124.670 119.749 4.921 RESID 110 (D): HA 4.620 4.620 4.360 0.260 RESID 110 (D): C 177.310 177.310 178.187 -0.877 RESID 110 (D): CA 59.980 59.980 57.688 2.292 RESID 110 (D): CB 44.950 44.950 40.790 4.160 RESID 110 (D): H 7.360 7.360 8.196 -0.836 RESID 111 (T): N 102.340 102.340 114.024 -11.684 RESID 111 (T): HA 5.100 5.100 3.999 1.101 RESID 111 (T): C 174.940 174.940 176.536 -1.596 RESID 111 (T): CA 60.650 60.650 66.509 -5.859 RESID 111 (T): CB 69.610 69.610 67.923 1.687 RESID 111 (T): H 6.380 6.380 7.942 -1.562 RESID 112 (D): N 119.750 119.750 123.130 -3.380 RESID 112 (D): HA 3.860 3.860 4.419 -0.559 RESID 112 (D): C 178.850 178.850 178.394 0.456 RESID 112 (D): CA 58.230 58.230 57.782 0.448 RESID 112 (D): CB 39.400 39.400 40.230 -0.830 RESID 112 (D): H 9.050 9.050 8.484 0.566 RESID 113 (L): N 123.910 123.910 121.762 2.148 RESID 113 (L): HA 3.810 3.810 3.989 -0.179 RESID 113 (L): C 182.040 182.040 178.228 3.812 RESID 113 (L): CA 57.320 57.320 57.875 -0.555 RESID 113 (L): CB 40.750 40.750 41.803 -1.053 RESID 113 (L): H 9.710 9.710 7.825 1.885 RESID 114 (L): N 117.640 117.640 119.330 -1.690 RESID 114 (L): HA 4.110 4.110 3.972 0.138 RESID 114 (L): C 179.540 179.540 178.994 0.546 RESID 114 (L): CA 57.560 57.560 57.790 -0.230 RESID 114 (L): CB 41.470 41.470 41.663 -0.193 RESID 114 (L): H 8.270 8.270 7.666 0.604 RESID 115 (L): N 116.520 116.520 114.810 1.710 RESID 115 (L): HA 4.140 4.140 4.393 -0.253 RESID 115 (L): C 173.850 173.850 176.391 -2.541 RESID 115 (L): CA 55.420 55.420 54.048 1.372 RESID 115 (L): CB 44.720 44.720 40.771 3.949 RESID 115 (L): H 8.160 8.160 8.162 -0.002 RESID 116 (K): N 114.710 114.710 116.683 -1.973 RESID 116 (K): HA 3.810 3.810 3.993 -0.183 RESID 116 (K): C 176.510 176.510 175.828 0.682 RESID 116 (K): CA 57.200 57.200 56.852 0.348 RESID 116 (K): CB 29.020 29.020 29.640 -0.620 RESID 116 (K): H 7.580 7.580 7.727 -0.147 RESID 117 (V): N 119.050 119.050 119.459 -0.409 RESID 117 (V): HA 3.610 3.610 4.057 -0.447 RESID 117 (V): C 175.860 175.860 176.003 -0.143 RESID 117 (V): CA 63.510 63.510 61.890 1.620 RESID 117 (V): CB 32.350 32.350 32.528 -0.178 RESID 117 (V): H 7.980 7.980 7.944 0.036 RESID 118 (D): N 126.900 126.900 122.545 4.355 RESID 118 (D): HA 4.250 4.250 4.466 -0.216 RESID 118 (D): C 177.700 177.700 177.180 0.520 RESID 118 (D): CA 56.050 56.050 55.305 0.745 RESID 118 (D): CB 42.580 42.580 42.290 0.290 RESID 118 (D): H 8.930 8.930 8.564 0.366 RESID 119 (S): N 124.790 124.790 121.669 3.121 RESID 119 (S): HA 4.070 4.070 4.186 -0.116 RESID 119 (S): C 177.220 177.220 176.005 1.215 RESID 119 (S): CA 61.640 61.640 61.748 -0.108 RESID 119 (S): CB 63.510 63.510 63.427 0.083 RESID 119 (S): H 8.560 8.560 8.867 -0.307 RESID 120 (T): N 119.880 119.880 118.472 1.408 RESID 120 (T): HA 4.190 4.190 4.174 0.016 RESID 120 (T): C 177.120 177.120 176.448 0.672 RESID 120 (T): CA 66.280 66.280 66.083 0.197 RESID 120 (T): CB 68.420 68.420 68.809 -0.389 RESID 120 (T): H 8.310 8.310 8.340 -0.030 RESID 121 (K): N 122.270 122.270 122.590 -0.320 RESID 121 (K): HA 4.120 4.120 4.203 -0.083 RESID 121 (K): C 178.970 178.970 179.070 -0.100 RESID 121 (K): CA 59.580 59.580 58.929 0.651 RESID 121 (K): CB 34.250 34.250 32.037 2.213 RESID 121 (K): H 7.700 7.700 8.614 -0.914 RESID 122 (V): N 120.070 120.070 116.725 3.345 RESID 122 (V): HA 3.430 3.430 3.953 -0.523 RESID 122 (V): C 179.860 179.860 177.918 1.942 RESID 122 (V): CA 68.580 68.580 65.615 2.965 RESID 122 (V): CB 32.820 32.820 31.297 1.523 RESID 122 (V): H 7.890 7.890 8.087 -0.197 RESID 123 (D): N 122.270 122.270 120.186 2.084 RESID 123 (D): HA 4.470 4.470 4.313 0.157 RESID 123 (D): C 178.630 178.630 178.493 0.137 RESID 123 (D): CA 57.800 57.800 57.859 -0.059 RESID 123 (D): CB 42.020 42.020 40.930 1.090 RESID 123 (D): H 8.270 8.270 8.030 0.240 RESID 124 (E): N 119.600 119.600 119.059 0.541 RESID 124 (E): HA 3.970 3.970 4.069 -0.099 RESID 124 (E): C 179.920 179.920 179.210 0.710 RESID 124 (E): CA 60.060 60.060 59.175 0.885 RESID 124 (E): CB 29.970 29.970 29.507 0.463 RESID 124 (E): H 8.610 8.610 8.205 0.405 RESID 125 (A): N 120.070 120.070 122.093 -2.023 RESID 125 (A): HA 3.830 3.830 4.153 -0.323 RESID 125 (A): C 178.760 178.760 179.597 -0.837 RESID 125 (A): CA 55.380 55.380 54.956 0.424 RESID 125 (A): CB 20.140 20.140 18.521 1.619 RESID 125 (A): H 8.420 8.420 8.352 0.068 RESID 126 (G): N 106.740 106.740 105.995 0.745 RESID 126 (G): C 175.740 175.740 175.968 -0.228 RESID 126 (G): CA 47.290 47.290 46.685 0.605 RESID 126 (G): H 8.200 8.200 8.811 -0.611 RESID 127 (K): N 120.920 120.920 121.756 -0.836 RESID 127 (K): HA 3.930 3.930 4.058 -0.128 RESID 127 (K): C 180.320 180.320 178.593 1.727 RESID 127 (K): CA 60.210 60.210 58.983 1.226 RESID 127 (K): CB 32.980 32.980 32.336 0.644 RESID 127 (K): H 8.000 8.000 8.016 -0.016 RESID 128 (K): N 118.400 118.400 119.464 -1.064 RESID 128 (K): HA 4.170 4.170 4.174 -0.004 RESID 128 (K): C 180.030 180.030 179.051 0.979 RESID 128 (K): CA 58.750 58.750 58.722 0.028 RESID 128 (K): CB 32.270 32.270 32.100 0.170 RESID 128 (K): H 7.170 7.170 7.826 -0.656 RESID 129 (V): N 121.050 121.050 120.542 0.508 RESID 129 (V): HA 3.280 3.280 3.487 -0.207 RESID 129 (V): C 177.120 177.120 177.659 -0.539 RESID 129 (V): CA 67.350 67.350 67.201 0.149 RESID 129 (V): CB 31.630 31.630 31.345 0.285 RESID 129 (V): H 7.980 7.980 8.099 -0.119 RESID 130 (K): N 120.040 120.040 120.132 -0.092 RESID 130 (K): HA 3.700 3.700 3.911 -0.211 RESID 130 (K): C 178.550 178.550 178.617 -0.067 RESID 130 (K): CA 60.330 60.330 60.024 0.306 RESID 130 (K): CB 33.770 33.770 32.273 1.497 RESID 130 (K): H 8.910 8.910 8.489 0.421 RESID 131 (A): N 119.570 119.570 121.966 -2.396 RESID 131 (A): HA 4.220 4.220 4.052 0.168 RESID 131 (A): C 180.520 180.520 179.511 1.009 RESID 131 (A): CA 55.220 55.220 55.096 0.124 RESID 131 (A): CB 18.470 18.470 17.862 0.608 RESID 131 (A): H 7.920 7.920 8.145 -0.225 RESID 132 (Y): N 120.510 120.510 120.376 0.134 RESID 132 (Y): HA 4.460 4.460 4.148 0.312 RESID 132 (Y): C 176.510 176.510 177.850 -1.340 RESID 132 (Y): CA 61.640 61.640 61.730 -0.090 RESID 132 (Y): CB 38.690 38.690 38.652 0.038 RESID 132 (Y): H 7.930 7.930 8.172 -0.242 RESID 133 (L): N 117.290 117.290 119.877 -2.587 RESID 133 (L): HA 3.840 3.840 3.615 0.225 RESID 133 (L): C 178.610 178.610 178.916 -0.306 RESID 133 (L): CA 57.720 57.720 58.321 -0.601 RESID 133 (L): CB 40.430 40.430 41.867 -1.437 RESID 133 (L): H 8.240 8.240 8.744 -0.504 RESID 134 (E): N 119.140 119.140 117.528 1.612 RESID 134 (E): HA 3.860 3.860 4.252 -0.392 RESID 134 (E): C 180.200 180.200 179.120 1.080 RESID 134 (E): CA 59.940 59.940 58.689 1.251 RESID 134 (E): CB 29.810 29.810 29.409 0.401 RESID 134 (E): H 8.370 8.370 8.460 -0.090 RESID 135 (K): N 121.390 121.390 120.012 1.378 RESID 135 (K): HA 4.000 4.000 4.029 -0.029 RESID 135 (K): C 179.080 179.080 178.706 0.374 RESID 135 (K): CA 59.620 59.620 59.059 0.561 RESID 135 (K): CB 32.270 32.270 32.465 -0.195 RESID 135 (K): H 7.820 7.820 7.790 0.030 RESID 136 (I): N 110.310 110.310 113.282 -2.972 RESID 136 (I): HA 4.300 4.300 3.993 0.307 RESID 136 (I): C 175.520 175.520 176.847 -1.327 RESID 136 (I): CA 62.430 62.430 62.199 0.231 RESID 136 (I): CB 37.980 37.980 38.531 -0.551 RESID 136 (I): H 7.380 7.380 7.532 -0.152 RESID 137 (G): N 106.680 106.680 107.935 -1.255 RESID 137 (G): C 174.160 174.160 173.637 0.523 RESID 137 (G): CA 45.470 45.470 44.468 1.002 RESID 137 (G): H 7.470 7.470 7.824 -0.354 RESID 138 (I): N 124.310 124.310 122.530 1.780 RESID 138 (I): HA 4.200 4.200 4.268 -0.068 RESID 138 (I): C 174.190 174.190 175.127 -0.937 RESID 138 (I): CA 59.380 59.380 59.417 -0.037 RESID 138 (I): CB 37.340 37.340 39.211 -1.871 RESID 138 (I): H 8.530 8.530 8.265 0.265 RESID 139 (R): N 125.490 125.490 127.100 -1.610 RESID 139 (R): HA 4.620 4.620 4.453 0.167 RESID 139 (R): C 175.750 175.750 174.980 0.770 RESID 139 (R): CA 54.660 54.660 54.835 -0.175 RESID 139 (R): CB 33.140 33.140 30.762 2.378 RESID 139 (R): H 8.240 8.240 8.518 -0.278 RESID 140 (G): N 104.750 104.750 111.231 -6.481 RESID 140 (G): C 172.920 172.920 173.290 -0.370 RESID 140 (G): CA 45.430 45.430 44.278 1.152 RESID 140 (G): H 7.900 7.900 8.437 -0.537 RESID 141 (D): HA 4.510 4.510 4.505 0.005 RESID 141 (D): C 175.060 175.060 175.379 -0.319 RESID 141 (D): CA 56.170 56.170 55.700 0.470 RESID 141 (D): CB 40.830 40.830 41.463 -0.633 RESID 142 (S): N 110.240 110.240 111.523 -1.283 RESID 142 (S): HA 4.740 4.740 4.680 0.060 RESID 142 (S): C 175.110 175.110 174.242 0.868 RESID 142 (S): CA 55.700 55.700 57.410 -1.710 RESID 142 (S): CB 67.390 67.390 66.386 1.004 RESID 142 (S): H 7.560 7.560 7.525 0.035 RESID 143 (V): N 122.950 122.950 120.135 2.815 RESID 143 (V): HA 3.730 3.730 3.860 -0.130 RESID 143 (V): C 176.230 176.230 177.432 -1.202 RESID 143 (V): CA 66.640 66.640 65.567 1.073 RESID 143 (V): CB 31.240 31.240 31.568 -0.328 RESID 143 (V): H 9.470 9.470 8.791 0.679 RESID 144 (E): N 121.390 121.390 120.462 0.928 RESID 144 (E): HA 3.640 3.640 4.055 -0.415 RESID 144 (E): C 176.880 176.880 178.339 -1.459 RESID 144 (E): CA 63.310 63.310 59.202 4.108 RESID 144 (E): CB 28.070 28.070 28.275 -0.205 RESID 144 (E): H 9.640 9.640 8.951 0.689 RESID 145 (A): N 118.770 118.770 122.257 -3.487 RESID 145 (A): HA 4.260 4.260 4.580 -0.320 RESID 145 (A): C 180.350 180.350 179.543 0.807 RESID 145 (A): CA 54.780 54.780 54.116 0.664 RESID 145 (A): CB 19.190 19.190 18.272 0.918 RESID 145 (A): H 7.860 7.860 8.262 -0.402 RESID 146 (A): N 120.920 120.920 123.377 -2.457 RESID 146 (A): HA 4.140 4.140 4.100 0.040 RESID 146 (A): C 179.150 179.150 179.149 0.001 RESID 146 (A): CA 55.260 55.260 55.008 0.252 RESID 146 (A): CB 18.790 18.790 18.769 0.021 RESID 146 (A): H 8.110 8.110 8.037 0.073 RESID 147 (L): N 118.810 118.810 116.244 2.566 RESID 147 (L): HA 3.880 3.880 4.038 -0.158 RESID 147 (L): C 179.080 179.080 178.613 0.467 RESID 147 (L): CA 58.390 58.390 58.054 0.336 RESID 147 (L): CB 42.260 42.260 40.699 1.562 RESID 147 (L): H 8.360 8.360 8.069 0.291 RESID 148 (D): N 121.620 121.620 120.704 0.916 RESID 148 (D): HA 4.520 4.520 4.217 0.303 RESID 148 (D): C 178.800 178.800 178.360 0.440 RESID 148 (D): CA 58.390 58.390 58.185 0.204 RESID 148 (D): CB 40.750 40.750 40.323 0.427 RESID 148 (D): H 8.770 8.770 8.445 0.325 RESID 149 (N): N 118.630 118.630 119.104 -0.474 RESID 149 (N): HA 4.570 4.570 4.456 0.114 RESID 149 (N): C 177.970 177.970 177.801 0.169 RESID 149 (N): CA 56.010 56.010 56.190 -0.180 RESID 149 (N): CB 38.610 38.610 38.393 0.217 RESID 149 (N): H 7.960 7.960 7.920 0.040 RESID 150 (L): N 120.030 120.030 120.429 -0.399 RESID 150 (L): HA 4.060 4.060 3.858 0.202 RESID 150 (L): C 177.790 177.790 179.050 -1.260 RESID 150 (L): CA 58.870 58.870 57.952 0.918 RESID 150 (L): CB 41.860 41.860 41.784 0.076 RESID 150 (L): H 8.230 8.230 8.319 -0.089 RESID 151 (M): N 115.820 115.820 118.570 -2.750 RESID 151 (M): HA 4.390 4.390 3.852 0.538 RESID 151 (M): C 179.760 179.760 178.469 1.291 RESID 151 (M): CA 57.400 57.400 58.757 -1.357 RESID 151 (M): CB 31.080 31.080 31.994 -0.914 RESID 151 (M): H 8.800 8.800 8.336 0.464 RESID 152 (I): N 120.330 120.330 120.011 0.319 RESID 152 (I): HA 3.840 3.840 3.651 0.189 RESID 152 (I): C 178.660 178.660 178.116 0.544 RESID 152 (I): CA 65.800 65.800 65.630 0.170 RESID 152 (I): CB 38.450 38.450 37.303 1.147 RESID 152 (I): H 8.540 8.540 8.607 -0.067 RESID 153 (K): N 118.930 118.930 119.404 -0.474 RESID 153 (K): HA 4.200 4.200 4.119 0.081 RESID 153 (K): C 179.650 179.650 179.527 0.123 RESID 153 (K): CA 59.980 59.980 58.519 1.461 RESID 153 (K): CB 33.540 33.540 31.799 1.741 RESID 153 (K): H 7.510 7.510 7.963 -0.453 RESID 154 (V): N 119.810 119.810 120.542 -0.732 RESID 154 (V): HA 3.630 3.630 3.685 -0.055 RESID 154 (V): C 178.350 178.350 178.253 0.097 RESID 154 (V): CA 67.230 67.230 66.513 0.718 RESID 154 (V): CB 32.740 32.740 31.494 1.246 RESID 154 (V): H 8.740 8.740 8.107 0.633 RESID 155 (Y): N 118.370 118.370 118.816 -0.446 RESID 155 (Y): HA 4.270 4.270 4.181 0.089 RESID 155 (Y): C 178.580 178.580 178.346 0.234 RESID 155 (Y): CA 62.910 62.910 60.499 2.411 RESID 155 (Y): CB 37.980 37.980 36.987 0.993 RESID 155 (Y): H 8.520 8.520 8.285 0.235 RESID 156 (E): N 119.900 119.900 120.031 -0.131 RESID 156 (E): HA 4.180 4.180 4.026 0.154 RESID 156 (E): C 179.270 179.270 179.119 0.151 RESID 156 (E): CA 59.380 59.380 59.637 -0.257 RESID 156 (E): CB 30.210 30.210 29.440 0.770 RESID 156 (E): H 8.250 8.250 8.729 -0.479 RESID 157 (I): N 119.510 119.510 119.443 0.067 RESID 157 (I): HA 4.080 4.080 3.928 0.152 RESID 157 (I): C 177.890 177.890 178.300 -0.410 RESID 157 (I): CA 63.310 63.310 63.195 0.115 RESID 157 (I): CB 38.210 38.210 36.972 1.238 RESID 157 (I): H 7.630 7.630 7.835 -0.205 RESID 158 (T): N 114.240 114.240 115.576 -1.336 RESID 158 (T): HA 4.130 4.130 4.067 0.063 RESID 158 (T): C 175.530 175.530 176.467 -0.937 RESID 158 (T): CA 64.460 64.460 65.670 -1.210 RESID 158 (T): CB 69.610 69.610 68.976 0.634 RESID 158 (T): H 7.770 7.770 8.300 -0.530 RESID 159 (K): N 120.280 120.280 117.525 2.755 RESID 159 (K): HA 4.310 4.310 4.429 -0.119 RESID 159 (K): C 177.420 177.420 177.280 0.140 RESID 159 (K): CA 57.400 57.400 55.919 1.482 RESID 159 (K): CB 33.220 33.220 33.646 -0.426 RESID 159 (K): H 7.890 7.890 8.249 -0.359 RESID 160 (G): N 107.910 107.910 108.321 -0.411 RESID 160 (G): C 174.430 174.430 173.581 0.849 RESID 160 (G): CA 45.980 45.980 45.262 0.718 RESID 160 (G): H 7.930 7.930 8.173 -0.243 RESID 161 (T): N 113.570 113.570 113.054 0.516 RESID 161 (T): HA 4.390 4.390 4.497 -0.107 RESID 161 (T): C 174.790 174.790 172.323 2.467 RESID 161 (T): CA 61.960 61.960 60.496 1.464 RESID 161 (T): CB 70.010 70.010 70.181 -0.171 RESID 161 (T): H 7.970 7.970 7.548 0.422 RESID 162 (V): N 121.980 121.980 124.402 -2.422 RESID 162 (V): HA 4.120 4.120 4.391 -0.271 RESID 162 (V): C 176.300 176.300 175.508 0.792 RESID 162 (V): CA 62.830 62.830 59.931 2.899 RESID 162 (V): CB 33.060 33.060 35.364 -2.304 RESID 162 (V): H 8.130 8.130 8.464 -0.334 RESID 163 (E): N 124.140 124.140 123.257 0.883 RESID 163 (E): HA 4.310 4.310 4.298 0.012 RESID 163 (E): C 176.870 176.870 176.627 0.243 RESID 163 (E): CA 57.080 57.080 57.901 -0.821 RESID 163 (E): CB 30.440 30.440 30.020 0.419 RESID 163 (E): H 8.490 8.490 8.433 0.057 RESID 164 (S): N 116.800 116.800 112.929 3.871 RESID 164 (S): HA 4.430 4.430 4.595 -0.165 RESID 164 (S): C 174.940 174.940 172.895 2.045 RESID 164 (S): CA 59.070 59.070 58.223 0.847 RESID 164 (S): CB 64.220 64.220 63.503 0.717 RESID 164 (S): H 8.300 8.300 7.922 0.378 RESID 165 (S): C 174.660 174.660 173.575 1.085 RESID 165 (S): CA 58.870 58.870 58.735 0.135 RESID 165 (S): CB 64.060 64.060 63.008 1.052 RESID 166 (A): N 125.490 125.490 123.832 1.658 RESID 166 (A): HA 4.350 4.350 4.006 0.344 RESID 166 (A): C 177.780 177.780 175.481 2.299 RESID 166 (A): CA 53.000 53.000 53.315 -0.315 RESID 166 (A): CB 19.340 19.340 17.325 2.015 RESID 166 (A): H 8.180 8.180 7.771 0.409 RESID 167 (Q): N 118.690 118.690 121.564 -2.874 RESID 167 (Q): HA 4.340 4.340 4.520 -0.180 RESID 167 (Q): C 176.680 176.680 175.257 1.423 RESID 167 (Q): CA 56.250 56.250 55.400 0.850 RESID 167 (Q): CB 29.650 29.650 30.608 -0.958 RESID 167 (Q): H 8.170 8.170 8.295 -0.125 RESID 168 (G): N 109.670 109.670 108.767 0.903 RESID 168 (G): C 174.460 174.460 172.720 1.740 RESID 168 (G): CA 45.670 45.670 45.377 0.293 RESID 168 (G): H 8.250 8.250 8.325 -0.075 RESID 169 (T): N 112.660 112.660 115.151 -2.491 RESID 169 (T): HA 4.360 4.360 4.480 -0.120 RESID 169 (T): C 174.720 174.720 173.285 1.435 RESID 169 (T): CA 62.080 62.080 60.795 1.285 RESID 169 (T): CB 69.930 69.930 69.826 0.104 RESID 169 (T): H 8.070 8.070 8.262 -0.192 RESID 170 (D): N 123.090 123.090 123.161 -0.071 RESID 170 (D): HA 4.700 4.700 4.864 -0.164 RESID 170 (D): C 176.130 176.130 175.053 1.077 RESID 170 (D): CA 54.780 54.780 52.589 2.191 RESID 170 (D): CB 42.260 42.260 43.693 -1.433 RESID 170 (D): H 8.170 8.170 8.193 -0.023 RESID 171 (S): N 117.110 117.110 114.734 2.376 RESID 171 (S): HA 4.430 4.430 4.617 -0.187 RESID 171 (S): C 174.770 174.770 175.241 -0.471 RESID 171 (S): CA 57.960 57.960 57.828 0.132 RESID 171 (S): CB 64.940 64.940 64.843 0.097 RESID 171 (S): H 8.450 8.450 8.450 -0.000 RESID 172 (E): N 122.970 122.970 122.636 0.334 RESID 172 (E): HA 4.030 4.030 3.967 0.063 RESID 172 (E): C 178.860 178.860 178.651 0.209 RESID 172 (E): CA 59.700 59.700 60.339 -0.639 RESID 172 (E): CB 29.650 29.650 29.596 0.054 RESID 172 (E): H 8.830 8.830 9.046 -0.216 RESID 173 (E): N 119.750 119.750 117.754 1.996 RESID 173 (E): HA 3.980 3.980 4.048 -0.068 RESID 173 (E): C 178.920 178.920 178.750 0.170 RESID 173 (E): CA 60.060 60.060 59.146 0.914 RESID 173 (E): CB 29.730 29.730 29.115 0.615 RESID 173 (E): H 8.580 8.580 8.808 -0.228 RESID 174 (L): N 121.860 121.860 120.392 1.468 RESID 174 (L): HA 4.180 4.180 3.902 0.278 RESID 174 (L): C 178.210 178.210 178.722 -0.512 RESID 174 (L): CA 57.880 57.880 58.041 -0.161 RESID 174 (L): CB 41.150 41.150 41.409 -0.259 RESID 174 (L): H 7.920 7.920 7.343 0.577 RESID 175 (K): N 118.740 118.740 119.744 -1.004 RESID 175 (K): HA 3.780 3.780 3.989 -0.209 RESID 175 (K): C 178.700 178.700 179.607 -0.907 RESID 175 (K): CA 61.170 61.170 60.010 1.160 RESID 175 (K): CB 32.430 32.430 32.155 0.275 RESID 175 (K): H 8.340 8.340 8.445 -0.105 RESID 176 (T): N 113.820 113.820 116.778 -2.958 RESID 176 (T): HA 3.840 3.840 3.988 -0.148 RESID 176 (T): C 176.620 176.620 176.695 -0.075 RESID 176 (T): CA 66.910 66.910 66.422 0.488 RESID 176 (T): CB 69.610 69.610 68.829 0.782 RESID 176 (T): H 7.950 7.950 8.287 -0.337 RESID 177 (L): N 124.380 124.380 122.725 1.655 RESID 177 (L): HA 3.830 3.830 4.250 -0.420 RESID 177 (L): C 177.790 177.790 177.724 0.066 RESID 177 (L): CA 57.990 57.990 57.369 0.621 RESID 177 (L): CB 42.580 42.580 41.630 0.950 RESID 177 (L): H 7.480 7.480 7.987 -0.507 RESID 178 (L): N 117.230 117.230 120.101 -2.871 RESID 178 (L): HA 3.840 3.840 3.757 0.083 RESID 178 (L): C 179.540 179.540 179.332 0.208 RESID 178 (L): CA 58.390 58.390 57.998 0.392 RESID 178 (L): CB 42.340 42.340 41.243 1.097 RESID 178 (L): H 8.670 8.670 8.359 0.311 RESID 179 (L): N 119.230 119.230 121.476 -2.246 RESID 179 (L): HA 4.080 4.080 4.215 -0.135 RESID 179 (L): C 179.310 179.310 179.417 -0.107 RESID 179 (L): CA 58.390 58.390 57.691 0.699 RESID 179 (L): CB 42.020 42.020 40.683 1.337 RESID 179 (L): H 7.940 7.940 8.669 -0.729 RESID 180 (K): N 121.910 121.910 120.543 1.367 RESID 180 (K): HA 4.190 4.190 4.106 0.084 RESID 180 (K): C 178.740 178.740 179.606 -0.866 RESID 180 (K): CA 59.180 59.180 59.322 -0.141 RESID 180 (K): CB 31.870 31.870 32.112 -0.242 RESID 180 (K): H 7.420 7.420 7.918 -0.498 RESID 181 (F): N 118.220 118.220 119.992 -1.772 RESID 181 (F): HA 4.750 4.750 4.219 0.531 RESID 181 (F): C 178.520 178.520 177.985 0.535 RESID 181 (F): CA 57.080 57.080 60.920 -3.840 RESID 181 (F): CB 37.980 37.980 38.479 -0.499 RESID 181 (F): H 9.000 9.000 8.785 0.215 RESID 182 (S): N 113.300 113.300 114.673 -1.373 RESID 182 (S): HA 3.930 3.930 4.132 -0.202 RESID 182 (S): C 177.080 177.080 176.785 0.295 RESID 182 (S): CA 62.000 62.000 62.245 -0.245 RESID 182 (S): CB 63.510 63.510 62.971 0.539 RESID 182 (S): H 8.620 8.620 8.684 -0.064 RESID 183 (E): N 121.540 121.540 122.355 -0.815 RESID 183 (E): HA 4.070 4.070 4.114 -0.044 RESID 183 (E): C 179.860 179.860 178.389 1.471 RESID 183 (E): CA 59.780 59.780 59.169 0.611 RESID 183 (E): CB 29.890 29.890 29.368 0.522 RESID 183 (E): H 8.250 8.250 8.595 -0.345 RESID 184 (D): N 121.740 121.740 120.624 1.116 RESID 184 (D): HA 4.510 4.510 4.371 0.139 RESID 184 (D): C 179.570 179.570 178.483 1.087 RESID 184 (D): CA 57.560 57.560 57.396 0.164 RESID 184 (D): CB 40.990 40.990 41.276 -0.286 RESID 184 (D): H 8.840 8.840 8.377 0.463 RESID 185 (L): N 121.420 121.420 121.391 0.029 RESID 185 (L): HA 4.130 4.130 4.077 0.053 RESID 185 (L): C 178.840 178.840 178.664 0.176 RESID 185 (L): CA 58.230 58.230 58.123 0.107 RESID 185 (L): CB 42.650 42.650 41.602 1.048 RESID 185 (L): H 8.350 8.350 8.293 0.057 RESID 186 (K): N 119.640 119.640 119.496 0.144 RESID 186 (K): HA 4.120 4.120 4.285 -0.165 RESID 186 (K): C 178.820 178.820 178.916 -0.096 RESID 186 (K): CA 59.740 59.740 59.511 0.229 RESID 186 (K): CB 32.510 32.510 32.417 0.093 RESID 186 (K): H 8.220 8.220 8.354 -0.134 RESID 187 (A): N 120.160 120.160 122.045 -1.885 RESID 187 (A): HA 4.160 4.160 4.023 0.137 RESID 187 (A): C 180.450 180.450 179.365 1.085 RESID 187 (A): CA 55.140 55.140 55.439 -0.299 RESID 187 (A): CB 18.470 18.470 18.307 0.163 RESID 187 (A): H 8.010 8.010 8.228 -0.218 RESID 188 (E): N 117.930 117.930 118.857 -0.927 RESID 188 (E): HA 4.180 4.180 3.934 0.246 RESID 188 (E): C 178.780 178.780 178.355 0.425 RESID 188 (E): CA 58.830 58.830 59.094 -0.264 RESID 188 (E): CB 29.970 29.970 29.342 0.628 RESID 188 (E): H 7.640 7.640 8.497 -0.857 RESID 189 (Q): N 117.230 117.230 119.767 -2.537 RESID 189 (Q): HA 4.230 4.230 3.509 0.721 RESID 189 (Q): C 179.190 179.190 178.275 0.915 RESID 189 (Q): CA 59.740 59.740 59.217 0.523 RESID 189 (Q): CB 29.650 29.650 28.758 0.892 RESID 189 (Q): H 8.280 8.280 8.045 0.235 RESID 190 (E): N 118.340 118.340 119.859 -1.519 RESID 190 (E): HA 4.120 4.120 3.991 0.129 RESID 190 (E): C 178.210 178.210 178.948 -0.738 RESID 190 (E): CA 58.750 58.750 58.903 -0.153 RESID 190 (E): CB 29.970 29.970 29.283 0.687 RESID 190 (E): H 8.250 8.250 8.092 0.158 RESID 191 (L): N 118.930 118.930 122.486 -3.556 RESID 191 (L): HA 4.090 4.090 3.876 0.214 RESID 191 (L): C 178.500 178.500 178.420 0.080 RESID 191 (L): CA 57.000 57.000 58.215 -1.215 RESID 191 (L): CB 42.500 42.500 41.717 0.783 RESID 191 (L): H 7.530 7.530 8.265 -0.735 RESID 192 (H): N 115.650 115.650 117.547 -1.897 RESID 192 (H): HA 4.720 4.720 4.186 0.534 RESID 192 (H): C 176.090 176.090 177.661 -1.571 RESID 192 (H): CA 56.690 56.690 59.637 -2.947 RESID 192 (H): CB 30.760 30.760 29.771 0.989 RESID 192 (H): H 7.450 7.450 8.533 -1.083 RESID 193 (S): N 115.480 115.480 115.266 0.214 RESID 193 (S): HA 4.310 4.310 4.364 -0.055 RESID 193 (S): CA 60.180 60.180 62.479 -2.299 RESID 193 (S): CB 64.060 64.060 63.174 0.886 RESID 193 (S): H 8.020 8.020 8.169 -0.149 RESID 194 (E): C 177.410 177.410 179.155 -1.745 RESID 194 (E): CA 57.840 57.840 58.559 -0.719 RESID 194 (E): CB 29.890 29.890 29.875 0.015 RESID 195 (A): N 122.910 122.910 123.192 -0.282 RESID 195 (A): HA 4.190 4.190 4.082 0.108 RESID 195 (A): C 178.610 178.610 179.183 -0.573 RESID 195 (A): CA 53.790 53.790 54.993 -1.203 RESID 195 (A): CB 19.260 19.260 18.747 0.513 RESID 195 (A): H 8.020 8.020 8.371 -0.351 RESID 196 (K): N 117.770 117.770 117.442 0.328 RESID 196 (K): HA 4.260 4.260 4.358 -0.098 RESID 196 (K): C 177.400 177.400 176.671 0.729 RESID 196 (K): CA 57.000 57.000 54.178 2.822 RESID 196 (K): CB 32.740 32.740 33.199 -0.459 RESID 196 (K): H 7.990 7.990 7.754 0.236 RESID 197 (G): N 109.010 109.010 108.915 0.095 RESID 197 (G): C 175.770 175.770 175.632 0.138 RESID 197 (G): CA 46.100 46.100 45.404 0.696 RESID 197 (G): H 8.220 8.220 7.785 0.435 RESID 198 (G): N 109.150 109.150 108.689 0.461 RESID 198 (G): C 174.760 174.760 175.468 -0.708 RESID 198 (G): CA 46.930 46.930 47.201 -0.271 RESID 198 (G): H 8.210 8.210 8.107 0.103 RESID 199 (E): N 121.560 121.560 121.126 0.434 RESID 199 (E): HA 4.020 4.020 4.086 -0.066 RESID 199 (E): C 178.500 178.500 178.251 0.249 RESID 199 (E): CA 59.900 59.900 58.311 1.589 RESID 199 (E): CB 29.570 29.570 28.091 1.479 RESID 199 (E): H 8.510 8.510 7.976 0.534 RESID 200 (A): N 122.390 122.390 123.195 -0.805 RESID 200 (A): HA 4.200 4.200 4.161 0.039 RESID 200 (A): C 180.360 180.360 179.742 0.618 RESID 200 (A): CA 54.780 54.780 54.773 0.007 RESID 200 (A): CB 18.390 18.390 18.154 0.236 RESID 200 (A): H 8.190 8.190 7.448 0.742 RESID 201 (L): N 120.800 120.800 119.429 1.371 RESID 201 (L): HA 4.210 4.210 4.066 0.143 RESID 201 (L): C 179.270 179.270 179.153 0.117 RESID 201 (L): CA 57.680 57.680 57.625 0.055 RESID 201 (L): CB 42.180 42.180 40.588 1.592 RESID 201 (L): H 7.720 7.720 8.192 -0.472 RESID 202 (L): N 120.680 120.680 120.747 -0.067 RESID 202 (L): HA 3.980 3.980 3.985 -0.005 RESID 202 (L): C 179.030 179.030 179.025 0.005 RESID 202 (L): CA 58.430 58.430 57.555 0.875 RESID 202 (L): CB 41.620 41.620 41.337 0.284 RESID 202 (L): H 8.470 8.470 8.439 0.031 RESID 203 (S): N 113.290 113.290 113.943 -0.653 RESID 203 (S): HA 4.180 4.180 4.069 0.111 RESID 203 (S): C 177.300 177.300 176.666 0.634 RESID 203 (S): CA 62.080 62.080 61.912 0.168 RESID 203 (S): CB 63.030 63.030 62.759 0.271 RESID 203 (S): H 8.210 8.210 8.364 -0.154 RESID 204 (S): N 117.500 117.500 118.250 -0.750 RESID 204 (S): HA 4.050 4.050 4.214 -0.164 RESID 204 (S): C 177.570 177.570 176.558 1.012 RESID 204 (S): CA 61.880 61.880 61.090 0.790 RESID 204 (S): CB 63.510 63.510 62.842 0.668 RESID 204 (S): H 7.730 7.730 7.992 -0.262 RESID 205 (M): N 122.500 122.500 122.346 0.154 RESID 205 (M): HA 4.140 4.140 3.982 0.158 RESID 205 (M): C 177.680 177.680 178.466 -0.786 RESID 205 (M): CA 60.140 60.140 59.930 0.210 RESID 205 (M): CB 33.460 33.460 32.515 0.945 RESID 205 (M): H 8.170 8.170 8.644 -0.474 RESID 206 (K): N 121.410 121.410 119.165 2.245 RESID 206 (K): HA 3.750 3.750 3.864 -0.114 RESID 206 (K): C 178.780 178.780 179.134 -0.354 RESID 206 (K): CA 60.330 60.330 60.090 0.240 RESID 206 (K): CB 32.270 32.270 32.385 -0.115 RESID 206 (K): H 8.810 8.810 8.397 0.413 RESID 207 (T): N 116.580 116.580 116.986 -0.406 RESID 207 (T): HA 4.060 4.060 3.938 0.122 RESID 207 (T): C 176.730 176.730 176.911 -0.181 RESID 207 (T): CA 67.150 67.150 66.924 0.226 RESID 207 (T): CB 69.220 69.220 68.704 0.516 RESID 207 (T): H 7.930 7.930 8.074 -0.144 RESID 208 (Q): N 121.390 121.390 120.543 0.847 RESID 208 (Q): HA 4.060 4.060 3.989 0.071 RESID 208 (Q): C 178.550 178.550 178.457 0.093 RESID 208 (Q): CA 59.300 59.300 59.407 -0.107 RESID 208 (Q): CB 28.860 28.860 28.740 0.120 RESID 208 (Q): H 7.600 7.600 8.376 -0.776 RESID 209 (H): N 122.360 122.360 119.348 3.012 RESID 209 (H): HA 3.830 3.830 4.336 -0.506 RESID 209 (H): C 176.390 176.390 177.331 -0.941 RESID 209 (H): CA 61.720 61.720 60.142 1.578 RESID 209 (H): CB 29.100 29.100 30.222 -1.122 RESID 209 (H): H 8.980 8.980 8.700 0.280 RESID 210 (D): N 120.740 120.740 120.761 -0.021 RESID 210 (D): HA 4.350 4.350 4.446 -0.096 RESID 210 (D): C 179.490 179.490 178.175 1.315 RESID 210 (D): CA 57.920 57.920 57.846 0.074 RESID 210 (D): CB 40.590 40.590 40.862 -0.272 RESID 210 (D): H 8.770 8.770 8.393 0.377 RESID 211 (E): N 119.010 119.010 120.662 -1.652 RESID 211 (E): HA 3.970 3.970 4.000 -0.030 RESID 211 (E): C 179.070 179.070 178.932 0.138 RESID 211 (E): CA 59.300 59.300 59.581 -0.282 RESID 211 (E): CB 29.490 29.490 29.693 -0.203 RESID 211 (E): H 7.850 7.850 8.303 -0.453 RESID 212 (L): N 122.500 122.500 120.207 2.293 RESID 212 (L): HA 4.070 4.070 4.049 0.021 RESID 212 (L): C 179.340 179.340 179.418 -0.078 RESID 212 (L): CA 58.390 58.390 58.060 0.330 RESID 212 (L): CB 42.180 42.180 42.011 0.169 RESID 212 (L): H 8.070 8.070 8.074 -0.004 RESID 213 (L): N 118.110 118.110 118.164 -0.054 RESID 213 (L): HA 4.200 4.200 3.839 0.361 RESID 213 (L): C 179.610 179.610 179.143 0.467 RESID 213 (L): CA 58.750 58.750 57.684 1.066 RESID 213 (L): CB 41.230 41.230 41.209 0.021 RESID 213 (L): H 8.370 8.370 8.221 0.149 RESID 214 (K): N 117.290 117.290 120.412 -3.122 RESID 214 (K): HA 3.830 3.830 3.890 -0.060 RESID 214 (K): C 179.900 179.900 178.652 1.248 RESID 214 (K): CA 60.330 60.330 59.910 0.420 RESID 214 (K): CB 32.350 32.350 32.298 0.052 RESID 214 (K): H 7.560 7.560 8.525 -0.965 RESID 215 (K): N 120.330 120.330 119.164 1.166 RESID 215 (K): HA 4.020 4.020 4.026 -0.006 RESID 215 (K): C 180.550 180.550 179.521 1.029 RESID 215 (K): CA 60.100 60.100 59.031 1.069 RESID 215 (K): CB 32.740 32.740 31.940 0.800 RESID 215 (K): H 7.830 7.830 7.876 -0.046 RESID 216 (F): N 117.370 117.370 117.867 -0.497 RESID 216 (F): HA 4.080 4.080 4.249 -0.169 RESID 216 (F): C 178.200 178.200 177.157 1.043 RESID 216 (F): CA 62.120 62.120 60.979 1.141 RESID 216 (F): CB 39.720 39.720 38.548 1.172 RESID 216 (F): H 8.010 8.010 8.357 -0.347 RESID 217 (A): N 118.990 118.990 121.061 -2.071 RESID 217 (A): HA 4.110 4.110 4.189 -0.079 RESID 217 (A): C 177.330 177.330 178.443 -1.113 RESID 217 (A): CA 53.750 53.750 53.681 0.069 RESID 217 (A): CB 17.600 17.600 18.501 -0.901 RESID 217 (A): H 7.720 7.720 7.872 -0.152 RESID 218 (A): N 118.690 118.690 120.281 -1.591 RESID 218 (A): HA 4.360 4.360 4.333 0.027 RESID 218 (A): C 177.930 177.930 177.702 0.228 RESID 218 (A): CA 52.090 52.090 52.791 -0.701 RESID 218 (A): CB 19.740 19.740 19.463 0.277 RESID 218 (A): H 7.280 7.280 7.858 -0.578 RESID 219 (L): N 119.980 119.980 121.104 -1.124 RESID 219 (L): HA 4.270 4.270 4.313 -0.043 RESID 219 (L): C 176.150 176.150 174.990 1.160 RESID 219 (L): CA 56.170 56.170 55.867 0.303 RESID 219 (L): CB 42.810 42.810 42.931 -0.120 RESID 219 (L): H 7.050 7.050 7.437 -0.387 RESID 220 (T): N 112.070 112.070 117.091 -5.021 RESID 220 (T): HA 4.700 4.700 4.980 -0.280 RESID 220 (T): C 173.400 173.400 173.054 0.346 RESID 220 (T): CA 58.190 58.190 58.224 -0.034 RESID 220 (T): CB 70.960 70.960 70.289 0.671 RESID 220 (T): H 8.040 8.040 7.970 0.070 RESID 221 (P): HA 4.710 4.710 4.697 0.013 RESID 221 (P): C 176.720 176.720 176.035 0.685 RESID 221 (P): CA 62.910 62.910 62.401 0.509 RESID 221 (P): CB 34.250 34.250 32.504 1.746 RESID 222 (T): N 120.460 120.460 118.571 1.889 RESID 222 (T): HA 4.250 4.250 4.290 -0.040 RESID 222 (T): C 175.190 175.190 175.057 0.133 RESID 222 (T): CA 64.650 64.650 62.843 1.807 RESID 222 (T): CB 70.410 70.410 68.064 2.346 RESID 222 (T): H 8.530 8.530 8.467 0.063 RESID 223 (F): N 122.260 122.260 122.416 -0.156 RESID 223 (F): HA 4.990 4.990 4.629 0.361 RESID 223 (F): C 172.560 172.560 174.585 -2.025 RESID 223 (F): CA 56.770 56.770 57.792 -1.022 RESID 223 (F): CB 40.590 40.590 39.007 1.583 RESID 223 (F): H 8.950 8.950 7.663 1.287 RESID 224 (L): N 123.440 123.440 119.244 4.196 RESID 224 (L): HA 4.670 4.670 4.415 0.255 RESID 224 (L): C 175.090 175.090 176.945 -1.855 RESID 224 (L): CA 54.030 54.030 54.046 -0.016 RESID 224 (L): CB 46.300 46.300 42.912 3.388 RESID 224 (L): H 7.210 7.210 7.211 -0.001 RESID 225 (T): N 113.010 113.010 113.923 -0.913 RESID 225 (T): HA 4.790 4.790 4.687 0.103 RESID 225 (T): C 176.130 176.130 174.537 1.593 RESID 225 (T): CA 59.860 59.860 61.093 -1.233 RESID 225 (T): CB 72.860 72.860 70.199 2.661 RESID 225 (T): H 9.200 9.200 8.151 1.049 RESID 226 (S): N 115.350 115.350 118.509 -3.159 RESID 226 (S): C 177.410 177.410 175.667 1.743 RESID 226 (S): CA 57.400 57.400 58.010 -0.610 RESID 226 (S): CB 66.200 66.200 64.084 2.116 RESID 226 (S): H 8.830 8.830 8.388 0.442 RESID 227 (E): N 121.200 121.200 121.971 -0.771 RESID 227 (E): HA 4.020 4.020 3.854 0.166 RESID 227 (E): C 177.680 177.680 177.804 -0.124 RESID 227 (E): CA 59.500 59.500 58.857 0.643 RESID 227 (E): CB 29.570 29.570 29.435 0.135 RESID 227 (E): H 8.320 8.320 9.017 -0.697 RESID 228 (D): N 115.350 115.350 118.234 -2.884 RESID 228 (D): HA 4.550 4.550 4.382 0.168 RESID 228 (D): C 177.640 177.640 178.012 -0.372 RESID 228 (D): CA 57.400 57.400 56.990 0.410 RESID 228 (D): CB 43.050 43.050 40.570 2.480 RESID 228 (D): H 7.570 7.570 8.262 -0.692 RESID 229 (I): N 108.150 108.150 114.869 -6.719 RESID 229 (I): HA 4.510 4.510 4.271 0.239 RESID 229 (I): C 173.130 173.130 177.418 -4.288 RESID 229 (I): CA 61.290 61.290 62.676 -1.386 RESID 229 (I): CB 39.400 39.400 38.607 0.793 RESID 229 (I): H 7.190 7.190 7.476 -0.286 RESID 230 (S): N 115.290 115.290 118.302 -3.012 RESID 230 (S): HA 4.760 4.760 3.793 0.967 RESID 230 (S): C 176.060 176.060 174.521 1.539 RESID 230 (S): CA 57.920 57.920 58.014 -0.094 RESID 230 (S): CB 66.120 66.120 61.504 4.616 RESID 230 (S): H 7.460 7.460 8.252 -0.792 RESID 231 (G): C 173.260 173.260 173.164 0.096 RESID 231 (G): CA 45.550 45.550 44.804 0.745 RESID 232 (Y): N 115.290 115.290 117.112 -1.822 RESID 232 (Y): HA 4.700 4.700 4.728 -0.028 RESID 232 (Y): C 172.820 172.820 174.154 -1.334 RESID 232 (Y): CA 55.100 55.100 54.233 0.868 RESID 232 (Y): CB 39.800 39.800 40.301 -0.501 RESID 232 (Y): H 7.370 7.370 7.065 0.305 RESID 233 (L): N 120.980 120.980 122.329 -1.349 RESID 233 (L): HA 4.430 4.430 4.382 0.048 RESID 233 (L): C 176.360 176.360 177.355 -0.995 RESID 233 (L): CA 55.660 55.660 55.373 0.287 RESID 233 (L): CB 40.430 40.430 41.231 -0.801 RESID 233 (L): H 8.830 8.830 8.736 0.094 RESID 234 (T): N 116.170 116.170 114.978 1.192 RESID 234 (T): HA 4.010 4.010 3.466 0.544 RESID 234 (T): C 173.070 173.070 173.628 -0.558 RESID 234 (T): CA 62.910 62.910 63.800 -0.890 RESID 234 (T): CB 70.170 70.170 68.810 1.360 RESID 234 (T): H 8.050 8.050 8.167 -0.117 RESID 235 (V): N 117.640 117.640 120.894 -3.254 RESID 235 (V): HA 4.210 4.210 4.194 0.016 RESID 235 (V): C 172.330 172.330 173.544 -1.214 RESID 235 (V): CA 58.750 58.750 57.809 0.942 RESID 235 (V): CB 35.880 35.880 33.066 2.814 RESID 235 (V): H 7.160 7.160 7.308 -0.148 RESID 236 (P): HA 4.190 4.190 4.711 -0.521 RESID 236 (P): C 173.710 173.710 175.254 -1.544 RESID 236 (P): CA 62.830 62.830 61.228 1.602 RESID 236 (P): CB 32.270 32.270 33.450 -1.180 RESID 237 (E): N 113.540 113.540 118.021 -4.481 RESID 237 (E): HA 4.380 4.380 4.036 0.344 RESID 237 (E): C 176.690 176.690 178.338 -1.648 RESID 237 (E): CA 53.750 53.750 55.251 -1.500 RESID 237 (E): CB 33.220 33.220 30.814 2.406 RESID 237 (E): H 7.930 7.930 8.168 -0.238 RESID 238 (Y): N 119.400 119.400 122.726 -3.326 RESID 238 (Y): HA 4.000 4.000 4.195 -0.195 RESID 238 (Y): C 177.610 177.610 176.544 1.066 RESID 238 (Y): CA 62.630 62.630 60.883 1.747 RESID 238 (Y): CB 37.740 37.740 38.334 -0.593 RESID 238 (Y): H 8.490 8.490 8.719 -0.229 RESID 239 (G): N 104.160 104.160 103.466 0.694 RESID 239 (G): C 173.350 173.350 173.582 -0.232 RESID 239 (G): CA 45.270 45.270 44.084 1.186 RESID 239 (G): H 7.960 7.960 8.081 -0.121 RESID 240 (A): N 121.860 121.860 123.458 -1.598 RESID 240 (A): HA 4.170 4.170 4.812 -0.642 RESID 240 (A): C 172.160 172.160 174.662 -2.502 RESID 240 (A): CA 50.110 50.110 49.379 0.731 RESID 240 (A): CB 20.930 20.930 19.956 0.974 RESID 240 (A): H 6.910 6.910 7.796 -0.886 RESID 241 (P): HA 4.550 4.550 3.891 0.659 RESID 241 (P): C 176.610 176.610 175.058 1.552 RESID 241 (P): CA 61.520 61.520 62.594 -1.074 RESID 241 (P): CB 33.300 33.300 31.026 2.273 RESID 242 (M): N 114.000 114.000 123.631 -9.631 RESID 242 (M): HA 4.390 4.390 4.530 -0.140 RESID 242 (M): C 173.960 173.960 174.250 -0.290 RESID 242 (M): CA 54.660 54.660 53.651 1.009 RESID 242 (M): CB 34.170 34.170 36.201 -2.031 RESID 242 (M): H 8.040 8.040 8.288 -0.248 RESID 243 (N): N 119.570 119.570 120.445 -0.875 RESID 243 (N): HA 4.940 4.940 4.747 0.193 RESID 243 (N): C 174.320 174.320 175.155 -0.835 RESID 243 (N): CA 53.080 53.080 52.237 0.843 RESID 243 (N): CB 38.850 38.850 39.262 -0.412 RESID 243 (N): H 7.960 7.960 8.124 -0.164 RESID 244 (A): N 132.250 132.250 127.660 4.590 RESID 244 (A): C 181.580 181.580 178.551 3.029 RESID 244 (A): CA 55.770 55.770 55.286 0.484 RESID 244 (A): CB 19.030 19.030 18.600 0.430 RESID 244 (A): H 12.110 12.110 8.624 3.486 RESID 245 (A): N 125.780 125.780 121.270 4.510 RESID 245 (A): HA 3.870 3.870 3.981 -0.111 RESID 245 (A): C 180.640 180.640 179.002 1.638 RESID 245 (A): CA 55.660 55.660 54.884 0.776 RESID 245 (A): CB 17.840 17.840 17.832 0.008 RESID 245 (A): H 10.240 10.240 8.598 1.642 RESID 246 (K): N 119.810 119.810 118.731 1.079 RESID 246 (K): HA 3.830 3.830 4.081 -0.251 RESID 246 (K): C 180.500 180.500 178.237 2.263 RESID 246 (K): CA 59.900 59.900 59.283 0.617 RESID 246 (K): CB 31.320 31.320 32.419 -1.099 RESID 246 (K): H 8.470 8.470 7.665 0.805 RESID 247 (W): N 121.170 121.170 121.862 -0.692 RESID 247 (W): HA 4.620 4.620 4.430 0.190 RESID 247 (W): C 176.510 176.510 177.954 -1.444 RESID 247 (W): CA 59.820 59.820 59.897 -0.077 RESID 247 (W): CB 29.570 29.570 29.770 -0.200 RESID 247 (W): H 8.330 8.330 8.330 -0.000 RESID 248 (A): N 119.130 119.130 120.115 -0.985 RESID 248 (A): HA 4.540 4.540 3.809 0.731 RESID 248 (A): C 182.110 182.110 179.400 2.710 RESID 248 (A): CA 54.190 54.190 54.980 -0.790 RESID 248 (A): CB 18.710 18.710 18.141 0.569 RESID 248 (A): H 7.990 7.990 8.699 -0.709 RESID 249 (K): N 116.000 116.000 119.714 -3.714 RESID 249 (K): HA 3.970 3.970 4.111 -0.141 RESID 249 (K): C 179.380 179.380 178.710 0.670 RESID 249 (K): CA 58.710 58.710 59.389 -0.679 RESID 249 (K): CB 32.510 32.510 32.705 -0.195 RESID 249 (K): H 6.900 6.900 7.835 -0.935 RESID 250 (V): N 122.270 122.270 116.252 6.018 RESID 250 (V): HA 3.340 3.340 3.680 -0.340 RESID 250 (V): C 178.160 178.160 177.862 0.298 RESID 250 (V): CA 66.760 66.760 66.166 0.594 RESID 250 (V): CB 30.840 30.840 31.498 -0.659 RESID 250 (V): H 7.050 7.050 8.055 -1.005 RESID 251 (E): N 120.520 120.520 119.722 0.798 RESID 251 (E): HA 3.180 3.180 3.930 -0.750 RESID 251 (E): C 179.480 179.480 179.289 0.191 RESID 251 (E): CA 60.690 60.690 59.226 1.464 RESID 251 (E): CB 28.070 28.070 28.438 -0.368 RESID 251 (E): H 8.020 8.020 8.690 -0.670 RESID 252 (G): N 102.930 102.930 108.071 -5.141 RESID 252 (G): C 176.920 176.920 176.448 0.472 RESID 252 (G): CA 47.410 47.410 47.167 0.243 RESID 252 (G): H 7.830 7.830 8.107 -0.277 RESID 253 (M): N 123.200 123.200 121.661 1.539 RESID 253 (M): HA 4.250 4.250 4.127 0.123 RESID 253 (M): C 179.370 179.370 178.507 0.863 RESID 253 (M): CA 59.300 59.300 59.300 0.000 RESID 253 (M): CB 33.930 33.930 32.628 1.302 RESID 253 (M): H 7.890 7.890 7.904 -0.014 RESID 254 (I): N 120.150 120.150 120.645 -0.495 RESID 254 (I): HA 3.560 3.560 3.687 -0.127 RESID 254 (I): C 177.250 177.250 177.985 -0.735 RESID 254 (I): CA 66.520 66.520 65.634 0.886 RESID 254 (I): CB 38.290 38.290 37.615 0.675 RESID 254 (I): H 8.260 8.260 8.302 -0.042 RESID 255 (H): N 119.810 119.810 119.531 0.279 RESID 255 (H): HA 4.000 4.000 4.192 -0.192 RESID 255 (H): C 176.460 176.460 177.506 -1.046 RESID 255 (H): CA 60.330 60.330 59.663 0.667 RESID 255 (H): CB 31.630 31.630 29.408 2.222 RESID 255 (H): H 8.900 8.900 8.849 0.051 RESID 256 (G): N 103.160 103.160 106.856 -3.696 RESID 256 (G): C 176.320 176.320 176.509 -0.189 RESID 256 (G): CA 46.890 46.890 46.848 0.042 RESID 256 (G): H 8.030 8.030 8.274 -0.244 RESID 257 (K): N 119.510 119.510 123.203 -3.693 RESID 257 (K): HA 4.000 4.000 4.130 -0.130 RESID 257 (K): C 178.660 178.660 179.427 -0.767 RESID 257 (K): CA 56.490 56.490 57.573 -1.083 RESID 257 (K): CB 31.550 31.550 31.602 -0.052 RESID 257 (K): H 7.120 7.120 7.984 -0.864 RESID 258 (L): N 120.570 120.570 121.507 -0.937 RESID 258 (L): HA 3.930 3.930 4.078 -0.148 RESID 258 (L): C 177.230 177.230 177.578 -0.348 RESID 258 (L): CA 57.520 57.520 57.721 -0.201 RESID 258 (L): CB 42.970 42.970 41.839 1.131 RESID 258 (L): H 8.060 8.060 8.153 -0.093 RESID 259 (E): N 114.590 114.590 114.739 -0.149 RESID 259 (E): HA 4.280 4.280 4.388 -0.107 RESID 259 (E): C 176.230 176.230 175.870 0.360 RESID 259 (E): CA 55.340 55.340 54.789 0.551 RESID 259 (E): CB 29.330 29.330 29.724 -0.394 RESID 259 (E): H 7.330 7.330 7.965 -0.635 RESID 260 (S): N 115.240 115.240 117.633 -2.393 RESID 260 (S): HA 4.490 4.490 4.389 0.101 RESID 260 (S): C 173.770 173.770 174.568 -0.798 RESID 260 (S): CA 58.350 58.350 58.334 0.016 RESID 260 (S): CB 65.090 65.090 63.750 1.340 RESID 260 (S): H 7.130 7.130 7.593 -0.463 RESID 261 (S): C 174.600 174.600 174.309 0.291 RESID 261 (S): CA 59.980 59.980 59.248 0.732 RESID 261 (S): CB 63.750 63.750 62.968 0.782 RESID 262 (E): N 121.800 121.800 121.430 0.370 RESID 262 (E): HA 4.470 4.470 4.340 0.130 RESID 262 (E): C 174.650 174.650 175.833 -1.183 RESID 262 (E): CA 55.620 55.620 55.896 -0.276 RESID 262 (E): CB 30.210 30.210 30.115 0.095 RESID 262 (E): H 7.840 7.840 7.908 -0.068 RESID 263 (V): N 124.080 124.080 121.595 2.485 RESID 263 (V): HA 4.250 4.250 4.399 -0.149 RESID 263 (V): C 174.460 174.460 174.501 -0.041 RESID 263 (V): CA 59.820 59.820 58.952 0.868 RESID 263 (V): CB 33.620 33.620 32.909 0.711 RESID 263 (V): H 8.020 8.020 8.360 -0.340 RESID 264 (P): HA 4.520 4.520 4.676 -0.156 RESID 266 (N): C 176.490 176.490 177.411 -0.921 RESID 266 (N): CA 54.780 54.780 55.617 -0.837 RESID 266 (N): CB 38.060 38.060 37.906 0.154 RESID 267 (L): N 120.680 120.680 117.546 3.134 RESID 267 (L): HA 4.010 4.010 3.978 0.032 RESID 267 (L): C 178.050 178.050 178.465 -0.415 RESID 267 (L): CA 58.830 58.830 58.384 0.446 RESID 267 (L): CB 42.340 42.340 41.029 1.311 RESID 267 (L): H 7.660 7.660 8.295 -0.635 RESID 268 (K): N 116.740 116.740 120.128 -3.388 RESID 268 (K): HA 3.730 3.730 4.006 -0.276 RESID 268 (K): C 178.520 178.520 178.107 0.413 RESID 268 (K): CA 61.800 61.800 58.912 2.888 RESID 268 (K): CB 32.110 32.110 31.931 0.179 RESID 268 (K): H 8.280 8.280 7.607 0.673 RESID 269 (A): N 121.270 121.270 122.670 -1.400 RESID 269 (A): HA 4.240 4.240 4.056 0.184 RESID 269 (A): C 180.890 180.890 179.598 1.292 RESID 269 (A): CA 55.180 55.180 55.158 0.022 RESID 269 (A): CB 18.470 18.470 18.342 0.128 RESID 269 (A): H 7.710 7.710 7.915 -0.205 RESID 270 (L): N 119.980 119.980 119.240 0.740 RESID 270 (L): HA 4.090 4.090 3.925 0.165 RESID 270 (L): C 179.330 179.330 179.288 0.042 RESID 270 (L): CA 58.070 58.070 57.681 0.389 RESID 270 (L): CB 42.420 42.420 41.223 1.197 RESID 270 (L): H 7.750 7.750 8.071 -0.321 RESID 271 (V): N 118.450 118.450 119.707 -1.257 RESID 271 (V): HA 3.830 3.830 3.942 -0.112 RESID 271 (V): C 177.110 177.110 178.119 -1.009 RESID 271 (V): CA 67.710 67.710 66.538 1.172 RESID 271 (V): CB 31.710 31.710 30.758 0.952 RESID 271 (V): H 8.560 8.560 8.272 0.288 RESID 272 (A): N 122.560 122.560 121.947 0.613 RESID 272 (A): HA 3.880 3.880 4.014 -0.134 RESID 272 (A): C 178.700 178.700 179.885 -1.185 RESID 272 (A): CA 56.130 56.130 55.782 0.348 RESID 272 (A): CB 18.390 18.390 18.243 0.147 RESID 272 (A): H 8.120 8.120 8.755 -0.635 RESID 273 (E): N 117.290 117.290 118.497 -1.207 RESID 273 (E): HA 3.990 3.990 4.157 -0.167 RESID 273 (E): C 178.630 178.630 179.133 -0.503 RESID 273 (E): CA 60.140 60.140 58.761 1.379 RESID 273 (E): CB 29.970 29.970 29.413 0.557 RESID 273 (E): H 7.670 7.670 8.038 -0.368 RESID 274 (L): N 120.450 120.450 122.594 -2.144 RESID 274 (L): HA 4.000 4.000 4.057 -0.057 RESID 274 (L): C 178.400 178.400 178.528 -0.128 RESID 274 (L): CA 58.910 58.910 58.019 0.891 RESID 274 (L): CB 43.530 43.530 41.826 1.704 RESID 274 (L): H 8.420 8.420 8.245 0.175 RESID 275 (I): N 117.580 117.580 120.108 -2.528 RESID 275 (I): HA 3.530 3.530 3.521 0.009 RESID 275 (I): C 178.850 178.850 178.069 0.781 RESID 275 (I): CA 66.080 66.080 66.045 0.035 RESID 275 (I): CB 38.770 38.770 37.630 1.140 RESID 275 (I): H 8.700 8.700 8.678 0.022 RESID 276 (E): N 119.100 119.100 119.557 -0.457 RESID 276 (E): HA 4.000 4.000 4.000 -0.000 RESID 276 (E): C 178.540 178.540 178.924 -0.384 RESID 276 (E): CA 60.450 60.450 59.564 0.886 RESID 276 (E): CB 30.520 30.520 29.345 1.175 RESID 276 (E): H 7.950 7.950 8.254 -0.304 RESID 277 (L): N 120.590 120.590 120.369 0.221 RESID 277 (L): HA 4.220 4.220 4.049 0.171 RESID 277 (L): C 179.520 179.520 178.741 0.779 RESID 277 (L): CA 58.350 58.350 58.287 0.063 RESID 277 (L): CB 43.290 43.290 41.445 1.845 RESID 277 (L): H 8.550 8.550 8.165 0.385 RESID 278 (R): N 116.470 116.470 119.202 -2.732 RESID 278 (R): HA 3.740 3.740 4.067 -0.327 RESID 278 (R): C 179.190 179.190 178.801 0.389 RESID 278 (R): CA 61.680 61.680 59.449 2.231 RESID 278 (R): CB 31.400 31.400 30.288 1.112 RESID 278 (R): H 8.590 8.590 8.636 -0.046 RESID 279 (A): N 120.470 120.470 123.247 -2.777 RESID 279 (A): HA 3.910 3.910 4.051 -0.141 RESID 279 (A): C 181.350 181.350 179.849 1.501 RESID 279 (A): CA 55.700 55.700 55.132 0.568 RESID 279 (A): CB 17.280 17.280 18.402 -1.122 RESID 279 (A): H 8.050 8.050 8.300 -0.250 RESID 280 (Q): N 120.070 120.070 117.589 2.481 RESID 280 (Q): HA 4.020 4.020 4.023 -0.003 RESID 280 (Q): C 179.490 179.490 178.761 0.729 RESID 280 (Q): CA 59.300 59.300 58.597 0.703 RESID 280 (Q): CB 29.180 29.180 28.277 0.903 RESID 280 (Q): H 8.300 8.300 8.253 0.047 RESID 281 (M): N 119.810 119.810 118.420 1.390 RESID 281 (M): HA 3.730 3.730 4.265 -0.535 RESID 281 (M): C 177.490 177.490 178.786 -1.296 RESID 281 (M): CA 60.690 60.690 56.896 3.794 RESID 281 (M): CB 33.930 33.930 31.616 2.314 RESID 281 (M): H 8.420 8.420 8.478 -0.058 RESID 282 (M): N 114.000 114.000 119.083 -5.083 RESID 282 (M): HA 3.880 3.880 4.058 -0.178 RESID 282 (M): C 177.650 177.650 178.176 -0.526 RESID 282 (M): CA 58.670 58.670 57.735 0.935 RESID 282 (M): CB 33.300 33.300 31.560 1.740 RESID 282 (M): H 7.890 7.890 8.331 -0.441 RESID 283 (A): N 119.970 119.970 122.628 -2.658 RESID 283 (A): HA 4.140 4.140 4.171 -0.031 RESID 283 (A): C 180.580 180.580 178.879 1.701 RESID 283 (A): CA 54.110 54.110 54.930 -0.820 RESID 283 (A): CB 17.680 17.680 18.259 -0.579 RESID 283 (A): H 7.580 7.580 7.923 -0.343 RESID 284 (L): N 120.920 120.920 117.284 3.636 RESID 284 (L): HA 3.960 3.960 4.145 -0.185 RESID 284 (L): C 177.910 177.910 179.185 -1.275 RESID 284 (L): CA 57.920 57.920 56.942 0.978 RESID 284 (L): CB 42.500 42.500 42.272 0.228 RESID 284 (L): H 7.460 7.460 7.761 -0.301 RESID 285 (L): N 116.470 116.470 120.136 -3.666 RESID 285 (L): HA 3.680 3.680 3.763 -0.083 RESID 285 (L): C 178.310 178.310 177.323 0.987 RESID 285 (L): CA 57.440 57.440 57.170 0.270 RESID 285 (L): CB 43.050 43.050 41.728 1.322 RESID 285 (L): H 6.980 6.980 8.210 -1.230 RESID 286 (Y): N 111.080 111.080 114.817 -3.737 RESID 286 (Y): HA 4.900 4.900 4.589 0.311 RESID 286 (Y): C 176.090 176.090 175.880 0.210 RESID 286 (Y): CA 56.050 56.050 57.356 -1.306 RESID 286 (Y): CB 40.910 40.910 37.813 3.097 RESID 286 (Y): H 7.660 7.660 7.873 -0.213 RESID 287 (G): N 108.260 108.260 110.667 -2.407 RESID 287 (G): CA 44.320 44.320 43.667 0.653 RESID 287 (G): H 7.750 7.750 7.798 -0.048 RESID 289 (I): HA 3.490 3.490 3.618 -0.128 RESID 289 (I): CA 63.580 63.580 63.748 -0.168 RESID 289 (I): CB 38.280 38.280 36.940 1.340 RESID 290 (G): CA 45.740 45.740 45.565 0.175 N HA C CA CB H RESID 71 (T): -7.348 -0.231 0.450 0.931 1.233 -0.928 RESID 72 (L): -0.547 ----- -0.886 -0.067 0.312 0.449 RESID 73 (D): -2.589 -0.052 0.799 0.422 0.141 -0.274 RESID 74 (V): 3.018 0.116 1.133 0.291 0.039 0.180 RESID 75 (L): 1.259 0.050 0.135 -0.187 1.548 -0.074 RESID 76 (R): -2.045 -0.167 -0.535 2.076 0.615 -0.285 RESID 77 (G): -2.891 ----- -0.387 0.159 ----- -0.734 RESID 78 (E): -2.752 0.088 -0.189 0.020 2.162 -0.250 RESID 79 (L): -4.532 0.519 0.781 -1.825 3.226 -0.166 RESID 80 (R): 0.400 -0.139 -0.256 2.123 1.266 -0.543 RESID 81 (G): 1.172 ----- -2.741 1.071 ----- 0.383 RESID 82 (Q): ----- ----- 0.787 -0.665 0.215 ----- RESID 83 (R): -0.216 0.038 -1.047 0.429 -0.022 -1.317 RESID 84 (E): -1.945 -0.341 -0.254 2.044 -0.038 0.018 RESID 85 (A): -0.862 0.039 0.524 0.114 -0.198 -0.097 RESID 86 (F): 0.990 0.102 -0.551 -0.370 1.124 -1.182 RESID 87 (L): -2.739 0.089 0.427 -0.709 0.569 -0.824 RESID 88 (S): -0.469 0.004 -1.126 1.015 ----- -0.531 RESID 89 (E): -1.425 -0.064 -0.538 -0.332 -0.406 -0.572 RESID 90 (I): -0.430 -0.359 -1.193 -1.041 -1.321 -1.403 RESID 91 (I): -1.546 -0.460 -0.315 2.523 0.439 -0.382 RESID 92 (K): -2.464 -0.039 -0.815 -0.357 0.174 -0.875 RESID 93 (S): -0.754 0.187 0.165 -2.786 1.934 -0.116 RESID 94 (D): -1.937 0.136 1.611 1.357 0.893 -0.024 RESID 95 (G): 1.185 ----- -0.723 -0.362 ----- 0.679 RESID 97 (F): ----- 0.656 0.754 0.806 -1.088 ----- RESID 98 (T): -0.171 0.120 1.897 0.420 0.695 0.747 RESID 99 (I): -1.730 0.187 -0.250 -3.195 -0.722 1.489 RESID 100 (L): 1.065 -0.042 1.669 -0.418 -0.357 -0.804 RESID 101 (Q): 3.245 0.271 ----- 1.313 3.435 0.361 RESID 102 (L): ----- ----- -0.604 1.010 -0.309 ----- RESID 103 (V): 3.564 -0.286 -0.019 0.389 0.928 0.195 RESID 104 (G): 0.733 ----- -0.864 0.799 ----- -0.333 RESID 105 (Y): -1.878 -0.479 -0.707 4.101 -0.343 0.146 RESID 106 (L): -1.089 -0.027 -0.138 0.593 1.172 -0.582 RESID 107 (R): -2.170 -0.207 1.338 0.972 2.063 0.556 RESID 108 (V): 3.184 -0.111 0.198 1.662 -0.501 0.438 RESID 109 (V): -6.443 0.703 -2.215 -3.015 -0.877 0.004 RESID 110 (D): 4.921 0.260 -0.877 2.292 4.160 -0.836 RESID 111 (T): -11.684 1.101 -1.596 -5.859 1.687 -1.562 RESID 112 (D): -3.380 -0.559 0.456 0.448 -0.830 0.566 RESID 113 (L): 2.148 -0.179 3.812 -0.555 -1.053 1.885 RESID 114 (L): -1.690 0.138 0.546 -0.230 -0.193 0.604 RESID 115 (L): 1.710 -0.253 -2.541 1.372 3.949 -0.002 RESID 116 (K): -1.973 -0.183 0.682 0.348 -0.620 -0.147 RESID 117 (V): -0.409 -0.447 -0.143 1.620 -0.178 0.036 RESID 118 (D): 4.355 -0.216 0.520 0.745 0.290 0.366 RESID 119 (S): 3.121 -0.116 1.215 -0.108 0.083 -0.307 RESID 120 (T): 1.408 0.016 0.672 0.197 -0.389 -0.030 RESID 121 (K): -0.320 -0.083 -0.100 0.651 2.213 -0.914 RESID 122 (V): 3.345 -0.523 1.942 2.965 1.523 -0.197 RESID 123 (D): 2.084 0.157 0.137 -0.059 1.090 0.240 RESID 124 (E): 0.541 -0.099 0.710 0.885 0.463 0.405 RESID 125 (A): -2.023 -0.323 -0.837 0.424 1.619 0.068 RESID 126 (G): 0.745 ----- -0.228 0.605 ----- -0.611 RESID 127 (K): -0.836 -0.128 1.727 1.226 0.644 -0.016 RESID 128 (K): -1.064 -0.004 0.979 0.028 0.170 -0.656 RESID 129 (V): 0.508 -0.207 -0.539 0.149 0.285 -0.119 RESID 130 (K): -0.092 -0.211 -0.067 0.306 1.497 0.421 RESID 131 (A): -2.396 0.168 1.009 0.124 0.608 -0.225 RESID 132 (Y): 0.134 0.312 -1.340 -0.090 0.038 -0.242 RESID 133 (L): -2.587 0.225 -0.306 -0.601 -1.437 -0.504 RESID 134 (E): 1.612 -0.392 1.080 1.251 0.401 -0.090 RESID 135 (K): 1.378 -0.029 0.374 0.561 -0.195 0.030 RESID 136 (I): -2.972 0.307 -1.327 0.231 -0.551 -0.152 RESID 137 (G): -1.255 ----- 0.523 1.002 ----- -0.354 RESID 138 (I): 1.780 -0.068 -0.937 -0.037 -1.871 0.265 RESID 139 (R): -1.610 0.167 0.770 -0.175 2.378 -0.278 RESID 140 (G): -6.481 ----- -0.370 1.152 ----- -0.537 RESID 141 (D): ----- 0.005 -0.319 0.470 -0.633 ----- RESID 142 (S): -1.283 0.060 0.868 -1.710 1.004 0.035 RESID 143 (V): 2.815 -0.130 -1.202 1.073 -0.328 0.679 RESID 144 (E): 0.928 -0.415 -1.459 4.108 -0.205 0.689 RESID 145 (A): -3.487 -0.320 0.807 0.664 0.918 -0.402 RESID 146 (A): -2.457 0.040 0.001 0.252 0.021 0.073 RESID 147 (L): 2.566 -0.158 0.467 0.336 1.562 0.291 RESID 148 (D): 0.916 0.303 0.440 0.204 0.427 0.325 RESID 149 (N): -0.474 0.114 0.169 -0.180 0.217 0.040 RESID 150 (L): -0.399 0.202 -1.260 0.918 0.076 -0.089 RESID 151 (M): -2.750 0.538 1.291 -1.357 -0.914 0.464 RESID 152 (I): 0.319 0.189 0.544 0.170 1.147 -0.067 RESID 153 (K): -0.474 0.081 0.123 1.461 1.741 -0.453 RESID 154 (V): -0.732 -0.055 0.097 0.718 1.246 0.633 RESID 155 (Y): -0.446 0.089 0.234 2.411 0.993 0.235 RESID 156 (E): -0.131 0.154 0.151 -0.257 0.770 -0.479 RESID 157 (I): 0.067 0.152 -0.410 0.115 1.238 -0.205 RESID 158 (T): -1.336 0.063 -0.937 -1.210 0.634 -0.530 RESID 159 (K): 2.755 -0.119 0.140 1.482 -0.426 -0.359 RESID 160 (G): -0.411 ----- 0.849 0.718 ----- -0.243 RESID 161 (T): 0.516 -0.107 2.467 1.464 -0.171 0.422 RESID 162 (V): -2.422 -0.271 0.792 2.899 -2.304 -0.334 RESID 163 (E): 0.883 0.012 0.243 -0.821 0.419 0.057 RESID 164 (S): 3.871 -0.165 2.045 0.847 0.717 0.378 RESID 165 (S): ----- ----- 1.085 0.135 1.052 ----- RESID 166 (A): 1.658 0.344 2.299 -0.315 2.015 0.409 RESID 167 (Q): -2.874 -0.180 1.423 0.850 -0.958 -0.125 RESID 168 (G): 0.903 ----- 1.740 0.293 ----- -0.075 RESID 169 (T): -2.491 -0.120 1.435 1.285 0.104 -0.192 RESID 170 (D): -0.071 -0.164 1.077 2.191 -1.433 -0.023 RESID 171 (S): 2.376 -0.187 -0.471 0.132 0.097 -0.000 RESID 172 (E): 0.334 0.063 0.209 -0.639 0.054 -0.216 RESID 173 (E): 1.996 -0.068 0.170 0.914 0.615 -0.228 RESID 174 (L): 1.468 0.278 -0.512 -0.161 -0.259 0.577 RESID 175 (K): -1.004 -0.209 -0.907 1.160 0.275 -0.105 RESID 176 (T): -2.958 -0.148 -0.075 0.488 0.782 -0.337 RESID 177 (L): 1.655 -0.420 0.066 0.621 0.950 -0.507 RESID 178 (L): -2.871 0.083 0.208 0.392 1.097 0.311 RESID 179 (L): -2.246 -0.135 -0.107 0.699 1.337 -0.729 RESID 180 (K): 1.367 0.084 -0.866 -0.141 -0.242 -0.498 RESID 181 (F): -1.772 0.531 0.535 -3.840 -0.499 0.215 RESID 182 (S): -1.373 -0.202 0.295 -0.245 0.539 -0.064 RESID 183 (E): -0.815 -0.044 1.471 0.611 0.522 -0.345 RESID 184 (D): 1.116 0.139 1.087 0.164 -0.286 0.463 RESID 185 (L): 0.029 0.053 0.176 0.107 1.048 0.057 RESID 186 (K): 0.144 -0.165 -0.096 0.229 0.093 -0.134 RESID 187 (A): -1.885 0.137 1.085 -0.299 0.163 -0.218 RESID 188 (E): -0.927 0.246 0.425 -0.264 0.628 -0.857 RESID 189 (Q): -2.537 0.721 0.915 0.523 0.892 0.235 RESID 190 (E): -1.519 0.129 -0.738 -0.153 0.687 0.158 RESID 191 (L): -3.556 0.214 0.080 -1.215 0.783 -0.735 RESID 192 (H): -1.897 0.534 -1.571 -2.947 0.989 -1.083 RESID 193 (S): 0.214 -0.055 ----- -2.299 0.886 -0.149 RESID 194 (E): ----- ----- -1.745 -0.719 0.015 ----- RESID 195 (A): -0.282 0.108 -0.573 -1.203 0.513 -0.351 RESID 196 (K): 0.328 -0.098 0.729 2.822 -0.459 0.236 RESID 197 (G): 0.095 ----- 0.138 0.696 ----- 0.435 RESID 198 (G): 0.461 ----- -0.708 -0.271 ----- 0.103 RESID 199 (E): 0.434 -0.066 0.249 1.589 1.479 0.534 RESID 200 (A): -0.805 0.039 0.618 0.007 0.236 0.742 RESID 201 (L): 1.371 0.143 0.117 0.055 1.592 -0.472 RESID 202 (L): -0.067 -0.005 0.005 0.875 0.284 0.031 RESID 203 (S): -0.653 0.111 0.634 0.168 0.271 -0.154 RESID 204 (S): -0.750 -0.164 1.012 0.790 0.668 -0.262 RESID 205 (M): 0.154 0.158 -0.786 0.210 0.945 -0.474 RESID 206 (K): 2.245 -0.114 -0.354 0.240 -0.115 0.413 RESID 207 (T): -0.406 0.122 -0.181 0.226 0.516 -0.144 RESID 208 (Q): 0.847 0.071 0.093 -0.107 0.120 -0.776 RESID 209 (H): 3.012 -0.506 -0.941 1.578 -1.122 0.280 RESID 210 (D): -0.021 -0.096 1.315 0.074 -0.272 0.377 RESID 211 (E): -1.652 -0.030 0.138 -0.282 -0.203 -0.453 RESID 212 (L): 2.293 0.021 -0.078 0.330 0.169 -0.004 RESID 213 (L): -0.054 0.361 0.467 1.066 0.021 0.149 RESID 214 (K): -3.122 -0.060 1.248 0.420 0.052 -0.965 RESID 215 (K): 1.166 -0.006 1.029 1.069 0.800 -0.046 RESID 216 (F): -0.497 -0.169 1.043 1.141 1.172 -0.347 RESID 217 (A): -2.071 -0.079 -1.113 0.069 -0.901 -0.152 RESID 218 (A): -1.591 0.027 0.228 -0.701 0.277 -0.578 RESID 219 (L): -1.124 -0.043 1.160 0.303 -0.120 -0.387 RESID 220 (T): -5.021 -0.280 0.346 -0.034 0.671 0.070 RESID 221 (P): ----- 0.013 0.685 0.509 1.746 ----- RESID 222 (T): 1.889 -0.040 0.133 1.807 2.346 0.063 RESID 223 (F): -0.156 0.361 -2.025 -1.022 1.583 1.287 RESID 224 (L): 4.196 0.255 -1.855 -0.016 3.388 -0.001 RESID 225 (T): -0.913 0.103 1.593 -1.233 2.661 1.049 RESID 226 (S): -3.159 ----- 1.743 -0.610 2.116 0.442 RESID 227 (E): -0.771 0.166 -0.124 0.643 0.135 -0.697 RESID 228 (D): -2.884 0.168 -0.372 0.410 2.480 -0.692 RESID 229 (I): -6.719 0.239 -4.288 -1.386 0.793 -0.286 RESID 230 (S): -3.012 0.967 1.539 -0.094 4.616 -0.792 RESID 231 (G): ----- ----- 0.096 0.745 ----- ----- RESID 232 (Y): -1.822 -0.028 -1.334 0.868 -0.501 0.305 RESID 233 (L): -1.349 0.048 -0.995 0.287 -0.801 0.094 RESID 234 (T): 1.192 0.544 -0.558 -0.890 1.360 -0.117 RESID 235 (V): -3.254 0.016 -1.214 0.942 2.814 -0.148 RESID 236 (P): ----- -0.521 -1.544 1.602 -1.180 ----- RESID 237 (E): -4.481 0.344 -1.648 -1.500 2.406 -0.238 RESID 238 (Y): -3.326 -0.195 1.066 1.747 -0.593 -0.229 RESID 239 (G): 0.694 ----- -0.232 1.186 ----- -0.121 RESID 240 (A): -1.598 -0.642 -2.502 0.731 0.974 -0.886 RESID 241 (P): ----- 0.659 1.552 -1.074 2.273 ----- RESID 242 (M): -9.631 -0.140 -0.290 1.009 -2.031 -0.248 RESID 243 (N): -0.875 0.193 -0.835 0.843 -0.412 -0.164 RESID 244 (A): 4.590 ----- 3.029 0.484 0.430 3.486 RESID 245 (A): 4.510 -0.111 1.638 0.776 0.008 1.642 RESID 246 (K): 1.079 -0.251 2.263 0.617 -1.099 0.805 RESID 247 (W): -0.692 0.190 -1.444 -0.077 -0.200 -0.000 RESID 248 (A): -0.985 0.731 2.710 -0.790 0.569 -0.709 RESID 249 (K): -3.714 -0.141 0.670 -0.679 -0.195 -0.935 RESID 250 (V): 6.018 -0.340 0.298 0.594 -0.659 -1.005 RESID 251 (E): 0.798 -0.750 0.191 1.464 -0.368 -0.670 RESID 252 (G): -5.141 ----- 0.472 0.243 ----- -0.277 RESID 253 (M): 1.539 0.123 0.863 0.000 1.302 -0.014 RESID 254 (I): -0.495 -0.127 -0.735 0.886 0.675 -0.042 RESID 255 (H): 0.279 -0.192 -1.046 0.667 2.222 0.051 RESID 256 (G): -3.696 ----- -0.189 0.042 ----- -0.244 RESID 257 (K): -3.693 -0.130 -0.767 -1.083 -0.052 -0.864 RESID 258 (L): -0.937 -0.148 -0.348 -0.201 1.131 -0.093 RESID 259 (E): -0.149 -0.107 0.360 0.551 -0.394 -0.635 RESID 260 (S): -2.393 0.101 -0.798 0.016 1.340 -0.463 RESID 261 (S): ----- ----- 0.291 0.732 0.782 ----- RESID 262 (E): 0.370 0.130 -1.183 -0.276 0.095 -0.068 RESID 263 (V): 2.485 -0.149 -0.041 0.868 0.711 -0.340 RESID 264 (P): ----- -0.156 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.921 -0.837 0.154 ----- RESID 267 (L): 3.134 0.032 -0.415 0.446 1.311 -0.635 RESID 268 (K): -3.388 -0.276 0.413 2.888 0.179 0.673 RESID 269 (A): -1.400 0.184 1.292 0.022 0.128 -0.205 RESID 270 (L): 0.740 0.165 0.042 0.389 1.197 -0.321 RESID 271 (V): -1.257 -0.112 -1.009 1.172 0.952 0.288 RESID 272 (A): 0.613 -0.134 -1.185 0.348 0.147 -0.635 RESID 273 (E): -1.207 -0.167 -0.503 1.379 0.557 -0.368 RESID 274 (L): -2.144 -0.057 -0.128 0.891 1.704 0.175 RESID 275 (I): -2.528 0.009 0.781 0.035 1.140 0.022 RESID 276 (E): -0.457 -0.000 -0.384 0.886 1.175 -0.304 RESID 277 (L): 0.221 0.171 0.779 0.063 1.845 0.385 RESID 278 (R): -2.732 -0.327 0.389 2.231 1.112 -0.046 RESID 279 (A): -2.777 -0.141 1.501 0.568 -1.122 -0.250 RESID 280 (Q): 2.481 -0.003 0.729 0.703 0.903 0.047 RESID 281 (M): 1.390 -0.535 -1.296 3.794 2.314 -0.058 RESID 282 (M): -5.083 -0.178 -0.526 0.935 1.740 -0.441 RESID 283 (A): -2.658 -0.031 1.701 -0.820 -0.579 -0.343 RESID 284 (L): 3.636 -0.185 -1.275 0.978 0.228 -0.301 RESID 285 (L): -3.666 -0.083 0.987 0.270 1.322 -1.230 RESID 286 (Y): -3.737 0.311 0.210 -1.306 3.097 -0.213 RESID 287 (G): -2.407 ----- ----- 0.653 ----- -0.048 RESID 289 (I): ----- -0.128 ----- -0.168 1.340 ----- RESID 290 (G): ----- ----- ----- 0.175 ----- ----- DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 203 Average Difference: 0.624 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 222 Average Difference: 0.026 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 212 Average Difference: -0.096 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 217 Average Difference: -0.335 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 199 Average Difference: -0.575 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 203 Average Difference: 0.099 +/- 0.571 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 123.215 3.385 RESID 70 (K): HA 4.360 4.360 4.823 -0.463 RESID 70 (K): C 176.000 176.000 174.728 1.272 RESID 70 (K): CA 56.450 56.450 55.328 1.121 RESID 70 (K): CB 33.850 33.850 34.005 -0.155 RESID 70 (K): H 8.530 8.530 8.418 0.112 RESID 71 (T): N 111.030 111.030 115.821 -4.791 RESID 71 (T): HA 4.400 4.400 4.454 -0.054 RESID 71 (T): C 175.650 175.650 174.078 1.572 RESID 71 (T): CA 60.610 60.610 60.627 -0.016 RESID 71 (T): CB 71.520 71.520 71.312 0.208 RESID 71 (T): H 7.390 7.390 8.011 -0.621 RESID 72 (L): N 121.560 121.560 124.691 -3.131 RESID 72 (L): C 177.870 177.870 178.026 -0.156 RESID 72 (L): CA 58.480 58.480 58.707 -0.227 RESID 72 (L): CB 42.180 42.180 40.859 1.321 RESID 72 (L): H 8.980 8.980 8.727 0.253 RESID 73 (D): N 115.530 115.530 118.026 -2.496 RESID 73 (D): HA 4.330 4.330 4.402 -0.072 RESID 73 (D): C 179.290 179.290 179.194 0.096 RESID 73 (D): CA 57.840 57.840 57.727 0.113 RESID 73 (D): CB 40.830 40.830 40.437 0.393 RESID 73 (D): H 8.270 8.270 8.794 -0.524 RESID 74 (V): N 122.330 122.330 120.458 1.872 RESID 74 (V): HA 3.740 3.740 3.659 0.081 RESID 74 (V): C 178.970 178.970 177.854 1.116 RESID 74 (V): CA 66.360 66.360 66.105 0.255 RESID 74 (V): CB 31.950 31.950 31.786 0.164 RESID 74 (V): H 7.400 7.400 7.216 0.184 RESID 75 (L): N 121.360 121.360 120.341 1.019 RESID 75 (L): HA 4.030 4.030 3.883 0.147 RESID 75 (L): C 179.240 179.240 179.111 0.129 RESID 75 (L): CA 58.230 58.230 58.491 -0.261 RESID 75 (L): CB 42.890 42.890 41.362 1.528 RESID 75 (L): H 8.300 8.300 8.605 -0.305 RESID 76 (R): N 117.230 117.230 118.453 -1.223 RESID 76 (R): HA 3.920 3.920 4.041 -0.121 RESID 76 (R): C 178.290 178.290 179.106 -0.816 RESID 76 (R): CA 60.770 60.770 59.783 0.987 RESID 76 (R): CB 30.210 30.210 29.837 0.373 RESID 76 (R): H 8.520 8.520 8.792 -0.272 RESID 77 (G): N 104.570 104.570 108.161 -3.591 RESID 77 (G): C 176.180 176.180 176.387 -0.207 RESID 77 (G): CA 47.170 47.170 46.865 0.305 RESID 77 (G): H 7.620 7.620 8.328 -0.708 RESID 78 (E): N 120.270 120.270 123.102 -2.832 RESID 78 (E): HA 4.270 4.270 4.145 0.125 RESID 78 (E): C 179.030 179.030 179.179 -0.149 RESID 78 (E): CA 58.870 58.870 58.896 -0.026 RESID 78 (E): CB 31.400 31.400 29.243 2.157 RESID 78 (E): H 8.100 8.100 8.387 -0.287 RESID 79 (L): N 116.000 116.000 120.352 -4.352 RESID 79 (L): HA 4.510 4.510 4.012 0.498 RESID 79 (L): C 179.630 179.630 179.321 0.309 RESID 79 (L): CA 56.690 56.690 58.033 -1.343 RESID 79 (L): CB 44.800 44.800 41.660 3.139 RESID 79 (L): H 8.230 8.230 8.623 -0.393 RESID 80 (R): N 120.020 120.020 119.844 0.176 RESID 80 (R): HA 3.750 3.750 3.929 -0.179 RESID 80 (R): C 178.490 178.490 178.474 0.016 RESID 80 (R): CA 62.000 62.000 59.687 2.313 RESID 80 (R): CB 31.240 31.240 29.948 1.292 RESID 80 (R): H 8.210 8.210 8.606 -0.396 RESID 81 (G): N 108.090 108.090 106.750 1.340 RESID 81 (G): C 173.540 173.540 175.890 -2.350 RESID 81 (G): CA 48.000 48.000 46.960 1.040 RESID 81 (G): H 8.890 8.890 8.471 0.419 RESID 82 (Q): C 179.540 179.540 177.835 1.705 RESID 82 (Q): CA 58.710 58.710 58.964 -0.254 RESID 82 (Q): CB 29.100 29.100 28.533 0.567 RESID 83 (R): N 118.220 118.220 120.351 -2.131 RESID 83 (R): HA 3.950 3.950 3.826 0.124 RESID 83 (R): C 177.710 177.710 178.681 -0.971 RESID 83 (R): CA 59.900 59.900 59.912 -0.012 RESID 83 (R): CB 29.650 29.650 30.027 -0.377 RESID 83 (R): H 7.320 7.320 8.369 -1.049 RESID 84 (E): N 118.810 118.810 118.880 -0.070 RESID 84 (E): HA 3.850 3.850 4.099 -0.249 RESID 84 (E): C 178.750 178.750 178.979 -0.229 RESID 84 (E): CA 61.010 61.010 59.161 1.849 RESID 84 (E): CB 29.410 29.410 29.082 0.328 RESID 84 (E): H 8.450 8.450 8.744 -0.294 RESID 85 (A): N 122.790 122.790 123.060 -0.270 RESID 85 (A): HA 4.190 4.190 4.157 0.033 RESID 85 (A): C 180.360 180.360 180.107 0.253 RESID 85 (A): CA 55.460 55.460 55.197 0.263 RESID 85 (A): CB 18.080 18.080 18.303 -0.223 RESID 85 (A): H 8.420 8.420 8.105 0.315 RESID 86 (F): N 119.400 119.400 119.187 0.213 RESID 86 (F): HA 4.290 4.290 4.239 0.051 RESID 86 (F): C 177.560 177.560 177.945 -0.385 RESID 86 (F): CA 61.640 61.640 60.959 0.681 RESID 86 (F): CB 39.640 39.640 38.382 1.258 RESID 86 (F): H 7.490 7.490 8.721 -1.231 RESID 87 (L): N 117.470 117.470 120.256 -2.786 RESID 87 (L): HA 4.070 4.070 4.008 0.062 RESID 87 (L): C 178.880 178.880 178.583 0.297 RESID 87 (L): CA 57.960 57.960 58.899 -0.939 RESID 87 (L): CB 42.100 42.100 41.456 0.644 RESID 87 (L): H 8.010 8.010 9.056 -1.046 RESID 88 (S): N 113.770 113.770 114.512 -0.742 RESID 88 (S): HA 4.070 4.070 4.128 -0.058 RESID 88 (S): C 175.680 175.680 176.760 -1.080 RESID 88 (S): CA 63.070 63.070 62.678 0.392 RESID 88 (S): H 8.100 8.100 8.328 -0.228 RESID 89 (E): N 120.570 120.570 122.534 -1.964 RESID 89 (E): HA 3.970 3.970 4.017 -0.047 RESID 89 (E): C 178.940 178.940 179.044 -0.104 RESID 89 (E): CA 59.260 59.260 59.432 -0.172 RESID 89 (E): CB 29.330 29.330 29.572 -0.242 RESID 89 (E): H 7.400 7.400 7.864 -0.464 RESID 90 (I): N 119.350 119.350 118.882 0.468 RESID 90 (I): HA 3.690 3.690 4.041 -0.351 RESID 90 (I): C 177.230 177.230 178.455 -1.225 RESID 90 (I): CA 63.470 63.470 63.148 0.322 RESID 90 (I): CB 36.390 36.390 36.842 -0.452 RESID 90 (I): H 7.250 7.250 8.599 -1.349 RESID 91 (I): N 116.350 116.350 118.902 -2.552 RESID 91 (I): HA 3.400 3.400 3.870 -0.470 RESID 91 (I): C 176.690 176.690 177.057 -0.367 RESID 91 (I): CA 65.730 65.730 63.170 2.560 RESID 91 (I): CB 38.770 38.770 38.329 0.441 RESID 91 (I): H 7.860 7.860 8.328 -0.468 RESID 92 (K): N 116.000 116.000 118.468 -2.468 RESID 92 (K): HA 4.140 4.140 4.159 -0.019 RESID 92 (K): C 176.270 176.270 177.291 -1.021 RESID 92 (K): CA 57.480 57.480 58.241 -0.761 RESID 92 (K): CB 33.300 33.300 32.938 0.362 RESID 92 (K): H 7.170 7.170 7.814 -0.644 RESID 93 (S): N 114.650 114.650 115.322 -0.672 RESID 93 (S): HA 4.550 4.550 4.402 0.148 RESID 93 (S): C 173.370 173.370 173.540 -0.170 RESID 93 (S): CA 57.240 57.240 59.016 -1.776 RESID 93 (S): CB 65.650 65.650 63.435 2.215 RESID 93 (S): H 7.730 7.730 7.879 -0.149 RESID 94 (D): N 121.230 121.230 127.946 -6.716 RESID 94 (D): HA 4.930 4.930 4.788 0.142 RESID 94 (D): C 176.560 176.560 175.370 1.190 RESID 94 (D): CA 54.510 54.510 52.697 1.813 RESID 94 (D): CB 42.650 42.650 40.603 2.047 RESID 94 (D): H 8.280 8.280 8.420 -0.140 RESID 95 (G): N 109.310 109.310 109.552 -0.242 RESID 95 (G): C 171.080 171.080 170.918 0.162 RESID 95 (G): CA 42.770 42.770 44.139 -1.369 RESID 95 (G): H 8.160 8.160 6.977 1.183 RESID 97 (F): HA 5.140 5.140 4.561 0.579 RESID 97 (F): C 175.230 175.230 175.212 0.018 RESID 97 (F): CA 56.490 56.490 56.259 0.231 RESID 97 (F): CB 41.620 41.620 41.216 0.404 RESID 98 (T): N 112.600 112.600 112.361 0.239 RESID 98 (T): HA 4.570 4.570 4.111 0.459 RESID 98 (T): C 176.690 176.690 174.494 2.196 RESID 98 (T): CA 60.290 60.290 59.610 0.680 RESID 98 (T): CB 71.600 71.600 71.569 0.032 RESID 98 (T): H 8.990 8.990 7.872 1.118 RESID 99 (I): N 119.240 119.240 121.697 -2.457 RESID 99 (I): HA 3.820 3.820 3.419 0.401 RESID 99 (I): C 176.090 176.090 176.688 -0.598 RESID 99 (I): CA 60.140 60.140 63.283 -3.143 RESID 99 (I): CB 36.950 36.950 37.803 -0.853 RESID 99 (I): H 9.230 9.230 8.033 1.197 RESID 100 (L): N 119.660 119.660 118.263 1.397 RESID 100 (L): HA 4.030 4.030 4.004 0.026 RESID 100 (L): C 181.050 181.050 179.048 2.002 RESID 100 (L): CA 57.560 57.560 57.414 0.146 RESID 100 (L): CB 40.120 40.120 41.121 -1.001 RESID 100 (L): H 7.310 7.310 8.129 -0.819 RESID 101 (Q): N 121.450 121.450 119.659 1.791 RESID 101 (Q): HA 4.250 4.250 4.156 0.094 RESID 101 (Q): CA 59.700 59.700 58.541 1.159 RESID 101 (Q): CB 31.790 31.790 28.259 3.531 RESID 101 (Q): H 7.790 7.790 7.574 0.216 RESID 102 (L): C 178.590 178.590 178.890 -0.300 RESID 102 (L): CA 58.630 58.630 58.099 0.531 RESID 102 (L): CB 41.310 41.310 41.692 -0.382 RESID 103 (V): N 118.520 118.520 117.734 0.786 RESID 103 (V): HA 3.420 3.420 3.748 -0.328 RESID 103 (V): C 177.930 177.930 178.581 -0.651 RESID 103 (V): CA 66.040 66.040 66.125 -0.085 RESID 103 (V): CB 31.630 31.630 30.328 1.302 RESID 103 (V): H 8.670 8.670 8.678 -0.009 RESID 104 (G): N 109.430 109.430 108.438 0.992 RESID 104 (G): C 174.600 174.600 175.911 -1.311 RESID 104 (G): CA 48.040 48.040 47.256 0.784 RESID 104 (G): H 7.880 7.880 8.325 -0.445 RESID 105 (Y): N 122.270 122.270 124.193 -1.923 RESID 105 (Y): HA 3.880 3.880 4.463 -0.583 RESID 105 (Y): C 176.310 176.310 177.094 -0.784 RESID 105 (Y): CA 64.100 64.100 60.044 4.056 RESID 105 (Y): CB 38.370 38.370 38.832 -0.462 RESID 105 (Y): H 8.170 8.170 8.114 0.056 RESID 106 (L): N 120.100 120.100 121.289 -1.189 RESID 106 (L): HA 3.740 3.740 3.868 -0.128 RESID 106 (L): C 178.280 178.280 178.603 -0.323 RESID 106 (L): CA 58.630 58.630 58.081 0.549 RESID 106 (L): CB 42.730 42.730 41.712 1.018 RESID 106 (L): H 7.610 7.610 8.516 -0.906 RESID 107 (R): N 116.670 116.670 118.670 -2.000 RESID 107 (R): HA 3.680 3.680 3.968 -0.288 RESID 107 (R): C 179.480 179.480 178.638 0.842 RESID 107 (R): CA 59.580 59.580 59.333 0.247 RESID 107 (R): CB 31.240 31.240 29.840 1.399 RESID 107 (R): H 8.240 8.240 7.934 0.306 RESID 108 (V): N 121.970 121.970 121.150 0.820 RESID 108 (V): HA 3.400 3.400 3.618 -0.218 RESID 108 (V): C 178.440 178.440 178.191 0.249 RESID 108 (V): CA 67.950 67.950 66.251 1.699 RESID 108 (V): CB 30.440 30.440 31.190 -0.750 RESID 108 (V): H 8.200 8.200 7.921 0.279 RESID 109 (V): N 108.940 108.940 116.471 -7.531 RESID 109 (V): HA 4.240 4.240 3.573 0.667 RESID 109 (V): C 175.070 175.070 177.801 -2.731 RESID 109 (V): CA 62.590 62.590 65.892 -3.302 RESID 109 (V): CB 29.650 29.650 30.325 -0.675 RESID 109 (V): H 7.760 7.760 8.106 -0.346 RESID 110 (D): N 124.670 124.670 121.573 3.097 RESID 110 (D): HA 4.620 4.620 4.310 0.310 RESID 110 (D): C 177.310 177.310 178.033 -0.723 RESID 110 (D): CA 59.980 59.980 58.358 1.622 RESID 110 (D): CB 44.950 44.950 41.150 3.800 RESID 110 (D): H 7.360 7.360 8.475 -1.115 RESID 111 (T): N 102.340 102.340 112.393 -10.053 RESID 111 (T): HA 5.100 5.100 4.060 1.040 RESID 111 (T): C 174.940 174.940 176.512 -1.572 RESID 111 (T): CA 60.650 60.650 65.435 -4.785 RESID 111 (T): CB 69.610 69.610 68.336 1.274 RESID 111 (T): H 6.380 6.380 8.003 -1.623 RESID 112 (D): N 119.750 119.750 123.655 -3.905 RESID 112 (D): HA 3.860 3.860 4.286 -0.426 RESID 112 (D): C 178.850 178.850 178.013 0.837 RESID 112 (D): CA 58.230 58.230 57.829 0.401 RESID 112 (D): CB 39.400 39.400 40.843 -1.443 RESID 112 (D): H 9.050 9.050 8.226 0.824 RESID 113 (L): N 123.910 123.910 121.129 2.781 RESID 113 (L): HA 3.810 3.810 3.840 -0.030 RESID 113 (L): C 182.040 182.040 178.646 3.394 RESID 113 (L): CA 57.320 57.320 57.920 -0.600 RESID 113 (L): CB 40.750 40.750 41.527 -0.777 RESID 113 (L): H 9.710 9.710 7.739 1.971 RESID 114 (L): N 117.640 117.640 119.216 -1.576 RESID 114 (L): HA 4.110 4.110 4.131 -0.021 RESID 114 (L): C 179.540 179.540 178.238 1.302 RESID 114 (L): CA 57.560 57.560 57.627 -0.067 RESID 114 (L): CB 41.470 41.470 42.079 -0.609 RESID 114 (L): H 8.270 8.270 7.916 0.354 RESID 115 (L): N 116.520 116.520 115.420 1.100 RESID 115 (L): HA 4.140 4.140 4.457 -0.317 RESID 115 (L): C 173.850 173.850 175.996 -2.146 RESID 115 (L): CA 55.420 55.420 54.204 1.216 RESID 115 (L): CB 44.720 44.720 42.196 2.524 RESID 115 (L): H 8.160 8.160 7.814 0.346 RESID 116 (K): N 114.710 114.710 118.182 -3.472 RESID 116 (K): HA 3.810 3.810 3.961 -0.151 RESID 116 (K): C 176.510 176.510 175.926 0.584 RESID 116 (K): CA 57.200 57.200 56.844 0.356 RESID 116 (K): CB 29.020 29.020 29.578 -0.558 RESID 116 (K): H 7.580 7.580 7.837 -0.257 RESID 117 (V): N 119.050 119.050 119.232 -0.182 RESID 117 (V): HA 3.610 3.610 3.976 -0.366 RESID 117 (V): C 175.860 175.860 176.230 -0.370 RESID 117 (V): CA 63.510 63.510 61.838 1.672 RESID 117 (V): CB 32.350 32.350 32.247 0.103 RESID 117 (V): H 7.980 7.980 8.029 -0.049 RESID 118 (D): N 126.900 126.900 121.863 5.037 RESID 118 (D): HA 4.250 4.250 4.460 -0.210 RESID 118 (D): C 177.700 177.700 177.211 0.489 RESID 118 (D): CA 56.050 56.050 55.225 0.825 RESID 118 (D): CB 42.580 42.580 41.880 0.700 RESID 118 (D): H 8.930 8.930 8.479 0.451 RESID 119 (S): N 124.790 124.790 122.281 2.509 RESID 119 (S): HA 4.070 4.070 4.246 -0.176 RESID 119 (S): C 177.220 177.220 176.414 0.806 RESID 119 (S): CA 61.640 61.640 61.390 0.250 RESID 119 (S): CB 63.510 63.510 63.257 0.253 RESID 119 (S): H 8.560 8.560 8.793 -0.233 RESID 120 (T): N 119.880 119.880 119.131 0.749 RESID 120 (T): HA 4.190 4.190 4.109 0.081 RESID 120 (T): C 177.120 177.120 176.081 1.039 RESID 120 (T): CA 66.280 66.280 66.468 -0.188 RESID 120 (T): CB 68.420 68.420 68.683 -0.263 RESID 120 (T): H 8.310 8.310 8.396 -0.086 RESID 121 (K): N 122.270 122.270 122.823 -0.553 RESID 121 (K): HA 4.120 4.120 4.144 -0.024 RESID 121 (K): C 178.970 178.970 179.061 -0.091 RESID 121 (K): CA 59.580 59.580 58.995 0.585 RESID 121 (K): CB 34.250 34.250 31.951 2.299 RESID 121 (K): H 7.700 7.700 8.874 -1.174 RESID 122 (V): N 120.070 120.070 120.411 -0.341 RESID 122 (V): HA 3.430 3.430 3.817 -0.387 RESID 122 (V): C 179.860 179.860 177.475 2.385 RESID 122 (V): CA 68.580 68.580 65.867 2.713 RESID 122 (V): CB 32.820 32.820 32.046 0.774 RESID 122 (V): H 7.890 7.890 8.261 -0.371 RESID 123 (D): N 122.270 122.270 120.642 1.628 RESID 123 (D): HA 4.470 4.470 4.362 0.108 RESID 123 (D): C 178.630 178.630 178.433 0.197 RESID 123 (D): CA 57.800 57.800 58.053 -0.253 RESID 123 (D): CB 42.020 42.020 40.969 1.051 RESID 123 (D): H 8.270 8.270 7.945 0.325 RESID 124 (E): N 119.600 119.600 119.163 0.437 RESID 124 (E): HA 3.970 3.970 4.130 -0.160 RESID 124 (E): C 179.920 179.920 179.152 0.768 RESID 124 (E): CA 60.060 60.060 58.879 1.181 RESID 124 (E): CB 29.970 29.970 29.392 0.578 RESID 124 (E): H 8.610 8.610 8.476 0.134 RESID 125 (A): N 120.070 120.070 122.627 -2.557 RESID 125 (A): HA 3.830 3.830 4.179 -0.349 RESID 125 (A): C 178.760 178.760 179.439 -0.679 RESID 125 (A): CA 55.380 55.380 55.030 0.350 RESID 125 (A): CB 20.140 20.140 18.441 1.699 RESID 125 (A): H 8.420 8.420 8.456 -0.036 RESID 126 (G): N 106.740 106.740 105.972 0.768 RESID 126 (G): C 175.740 175.740 175.989 -0.249 RESID 126 (G): CA 47.290 47.290 46.723 0.567 RESID 126 (G): H 8.200 8.200 8.556 -0.356 RESID 127 (K): N 120.920 120.920 121.851 -0.931 RESID 127 (K): HA 3.930 3.930 4.201 -0.271 RESID 127 (K): C 180.320 180.320 178.688 1.632 RESID 127 (K): CA 60.210 60.210 59.050 1.159 RESID 127 (K): CB 32.980 32.980 32.455 0.525 RESID 127 (K): H 8.000 8.000 8.051 -0.051 RESID 128 (K): N 118.400 118.400 120.009 -1.609 RESID 128 (K): HA 4.170 4.170 4.180 -0.010 RESID 128 (K): C 180.030 180.030 179.071 0.959 RESID 128 (K): CA 58.750 58.750 58.782 -0.032 RESID 128 (K): CB 32.270 32.270 32.066 0.204 RESID 128 (K): H 7.170 7.170 7.908 -0.738 RESID 129 (V): N 121.050 121.050 120.207 0.843 RESID 129 (V): HA 3.280 3.280 3.635 -0.355 RESID 129 (V): C 177.120 177.120 177.850 -0.730 RESID 129 (V): CA 67.350 67.350 66.974 0.376 RESID 129 (V): CB 31.630 31.630 31.322 0.308 RESID 129 (V): H 7.980 7.980 8.140 -0.160 RESID 130 (K): N 120.040 120.040 120.233 -0.193 RESID 130 (K): HA 3.700 3.700 3.916 -0.216 RESID 130 (K): C 178.550 178.550 178.664 -0.114 RESID 130 (K): CA 60.330 60.330 60.035 0.295 RESID 130 (K): CB 33.770 33.770 32.289 1.481 RESID 130 (K): H 8.910 8.910 8.415 0.495 RESID 131 (A): N 119.570 119.570 122.422 -2.852 RESID 131 (A): HA 4.220 4.220 4.039 0.181 RESID 131 (A): C 180.520 180.520 179.359 1.161 RESID 131 (A): CA 55.220 55.220 55.175 0.045 RESID 131 (A): CB 18.470 18.470 18.142 0.328 RESID 131 (A): H 7.920 7.920 8.242 -0.322 RESID 132 (Y): N 120.510 120.510 120.366 0.144 RESID 132 (Y): HA 4.460 4.460 4.167 0.293 RESID 132 (Y): C 176.510 176.510 177.615 -1.105 RESID 132 (Y): CA 61.640 61.640 61.361 0.279 RESID 132 (Y): CB 38.690 38.690 38.494 0.196 RESID 132 (Y): H 7.930 7.930 8.089 -0.159 RESID 133 (L): N 117.290 117.290 119.747 -2.457 RESID 133 (L): HA 3.840 3.840 3.540 0.300 RESID 133 (L): C 178.610 178.610 178.751 -0.141 RESID 133 (L): CA 57.720 57.720 58.047 -0.327 RESID 133 (L): CB 40.430 40.430 41.742 -1.312 RESID 133 (L): H 8.240 8.240 8.654 -0.414 RESID 134 (E): N 119.140 119.140 118.742 0.398 RESID 134 (E): HA 3.860 3.860 4.170 -0.310 RESID 134 (E): C 180.200 180.200 178.743 1.457 RESID 134 (E): CA 59.940 59.940 58.845 1.095 RESID 134 (E): CB 29.810 29.810 29.601 0.209 RESID 134 (E): H 8.370 8.370 8.601 -0.231 RESID 135 (K): N 121.390 121.390 120.049 1.341 RESID 135 (K): HA 4.000 4.000 4.133 -0.133 RESID 135 (K): C 179.080 179.080 178.574 0.506 RESID 135 (K): CA 59.620 59.620 58.816 0.804 RESID 135 (K): CB 32.270 32.270 32.581 -0.311 RESID 135 (K): H 7.820 7.820 7.701 0.119 RESID 136 (I): N 110.310 110.310 111.739 -1.429 RESID 136 (I): HA 4.300 4.300 4.059 0.241 RESID 136 (I): C 175.520 175.520 176.031 -0.511 RESID 136 (I): CA 62.430 62.430 61.781 0.649 RESID 136 (I): CB 37.980 37.980 38.606 -0.626 RESID 136 (I): H 7.380 7.380 7.653 -0.273 RESID 137 (G): N 106.680 106.680 107.876 -1.196 RESID 137 (G): C 174.160 174.160 173.796 0.364 RESID 137 (G): CA 45.470 45.470 44.480 0.990 RESID 137 (G): H 7.470 7.470 7.577 -0.107 RESID 138 (I): N 124.310 124.310 121.354 2.956 RESID 138 (I): HA 4.200 4.200 4.390 -0.190 RESID 138 (I): C 174.190 174.190 175.002 -0.812 RESID 138 (I): CA 59.380 59.380 58.868 0.512 RESID 138 (I): CB 37.340 37.340 38.412 -1.072 RESID 138 (I): H 8.530 8.530 8.274 0.256 RESID 139 (R): N 125.490 125.490 127.994 -2.504 RESID 139 (R): HA 4.620 4.620 4.520 0.100 RESID 139 (R): C 175.750 175.750 175.977 -0.227 RESID 139 (R): CA 54.660 54.660 55.526 -0.866 RESID 139 (R): CB 33.140 33.140 31.368 1.772 RESID 139 (R): H 8.240 8.240 8.615 -0.375 RESID 140 (G): N 104.750 104.750 110.967 -6.217 RESID 140 (G): C 172.920 172.920 173.723 -0.803 RESID 140 (G): CA 45.430 45.430 44.386 1.044 RESID 140 (G): H 7.900 7.900 8.411 -0.511 RESID 141 (D): HA 4.510 4.510 4.494 0.016 RESID 141 (D): C 175.060 175.060 176.057 -0.997 RESID 141 (D): CA 56.170 56.170 55.914 0.256 RESID 141 (D): CB 40.830 40.830 41.207 -0.377 RESID 142 (S): N 110.240 110.240 110.599 -0.359 RESID 142 (S): HA 4.740 4.740 4.755 -0.015 RESID 142 (S): C 175.110 175.110 174.731 0.379 RESID 142 (S): CA 55.700 55.700 57.147 -1.446 RESID 142 (S): CB 67.390 67.390 65.605 1.785 RESID 142 (S): H 7.560 7.560 7.594 -0.034 RESID 143 (V): N 122.950 122.950 120.640 2.310 RESID 143 (V): HA 3.730 3.730 3.767 -0.037 RESID 143 (V): C 176.230 176.230 177.535 -1.305 RESID 143 (V): CA 66.640 66.640 65.672 0.968 RESID 143 (V): CB 31.240 31.240 31.616 -0.376 RESID 143 (V): H 9.470 9.470 8.761 0.709 RESID 144 (E): N 121.390 121.390 122.397 -1.007 RESID 144 (E): HA 3.640 3.640 4.140 -0.500 RESID 144 (E): C 176.880 176.880 178.907 -2.027 RESID 144 (E): CA 63.310 63.310 59.902 3.408 RESID 144 (E): CB 28.070 28.070 28.039 0.031 RESID 144 (E): H 9.640 9.640 8.827 0.813 RESID 145 (A): N 118.770 118.770 121.218 -2.448 RESID 145 (A): HA 4.260 4.260 4.298 -0.038 RESID 145 (A): C 180.350 180.350 179.518 0.832 RESID 145 (A): CA 54.780 54.780 54.439 0.341 RESID 145 (A): CB 19.190 19.190 17.799 1.391 RESID 145 (A): H 7.860 7.860 8.209 -0.349 RESID 146 (A): N 120.920 120.920 122.857 -1.937 RESID 146 (A): HA 4.140 4.140 4.069 0.071 RESID 146 (A): C 179.150 179.150 179.211 -0.061 RESID 146 (A): CA 55.260 55.260 55.095 0.165 RESID 146 (A): CB 18.790 18.790 18.772 0.018 RESID 146 (A): H 8.110 8.110 8.020 0.090 RESID 147 (L): N 118.810 118.810 116.872 1.938 RESID 147 (L): HA 3.880 3.880 4.136 -0.256 RESID 147 (L): C 179.080 179.080 178.458 0.622 RESID 147 (L): CA 58.390 58.390 57.764 0.625 RESID 147 (L): CB 42.260 42.260 41.025 1.235 RESID 147 (L): H 8.360 8.360 8.155 0.205 RESID 148 (D): N 121.620 121.620 120.015 1.605 RESID 148 (D): HA 4.520 4.520 4.257 0.263 RESID 148 (D): C 178.800 178.800 178.130 0.670 RESID 148 (D): CA 58.390 58.390 58.019 0.371 RESID 148 (D): CB 40.750 40.750 40.798 -0.048 RESID 148 (D): H 8.770 8.770 8.500 0.270 RESID 149 (N): N 118.630 118.630 118.121 0.509 RESID 149 (N): HA 4.570 4.570 4.448 0.122 RESID 149 (N): C 177.970 177.970 177.621 0.349 RESID 149 (N): CA 56.010 56.010 56.183 -0.173 RESID 149 (N): CB 38.610 38.610 38.445 0.165 RESID 149 (N): H 7.960 7.960 7.915 0.045 RESID 150 (L): N 120.030 120.030 120.603 -0.573 RESID 150 (L): HA 4.060 4.060 3.834 0.226 RESID 150 (L): C 177.790 177.790 179.074 -1.284 RESID 150 (L): CA 58.870 58.870 58.016 0.854 RESID 150 (L): CB 41.860 41.860 41.796 0.064 RESID 150 (L): H 8.230 8.230 8.207 0.023 RESID 151 (M): N 115.820 115.820 118.346 -2.526 RESID 151 (M): HA 4.390 4.390 4.082 0.308 RESID 151 (M): C 179.760 179.760 178.714 1.046 RESID 151 (M): CA 57.400 57.400 58.929 -1.529 RESID 151 (M): CB 31.080 31.080 32.090 -1.010 RESID 151 (M): H 8.800 8.800 8.400 0.400 RESID 152 (I): N 120.330 120.330 119.852 0.478 RESID 152 (I): HA 3.840 3.840 3.661 0.179 RESID 152 (I): C 178.660 178.660 178.369 0.291 RESID 152 (I): CA 65.800 65.800 65.616 0.184 RESID 152 (I): CB 38.450 38.450 37.384 1.066 RESID 152 (I): H 8.540 8.540 8.707 -0.167 RESID 153 (K): N 118.930 118.930 118.615 0.315 RESID 153 (K): HA 4.200 4.200 4.113 0.087 RESID 153 (K): C 179.650 179.650 179.390 0.260 RESID 153 (K): CA 59.980 59.980 58.209 1.770 RESID 153 (K): CB 33.540 33.540 32.043 1.497 RESID 153 (K): H 7.510 7.510 7.941 -0.431 RESID 154 (V): N 119.810 119.810 120.930 -1.120 RESID 154 (V): HA 3.630 3.630 3.700 -0.070 RESID 154 (V): C 178.350 178.350 177.987 0.363 RESID 154 (V): CA 67.230 67.230 66.503 0.727 RESID 154 (V): CB 32.740 32.740 31.616 1.124 RESID 154 (V): H 8.740 8.740 8.318 0.422 RESID 155 (Y): N 118.370 118.370 118.584 -0.214 RESID 155 (Y): HA 4.270 4.270 4.132 0.138 RESID 155 (Y): C 178.580 178.580 178.066 0.514 RESID 155 (Y): CA 62.910 62.910 61.801 1.109 RESID 155 (Y): CB 37.980 37.980 37.513 0.467 RESID 155 (Y): H 8.520 8.520 8.550 -0.030 RESID 156 (E): N 119.900 119.900 120.608 -0.708 RESID 156 (E): HA 4.180 4.180 3.956 0.224 RESID 156 (E): C 179.270 179.270 178.452 0.818 RESID 156 (E): CA 59.380 59.380 59.937 -0.557 RESID 156 (E): CB 30.210 30.210 29.460 0.750 RESID 156 (E): H 8.250 8.250 8.294 -0.044 RESID 157 (I): N 119.510 119.510 117.571 1.939 RESID 157 (I): HA 4.080 4.080 3.951 0.129 RESID 157 (I): C 177.890 177.890 178.298 -0.408 RESID 157 (I): CA 63.310 63.310 63.301 0.009 RESID 157 (I): CB 38.210 38.210 37.454 0.756 RESID 157 (I): H 7.630 7.630 7.774 -0.144 RESID 158 (T): N 114.240 114.240 114.674 -0.434 RESID 158 (T): HA 4.130 4.130 4.045 0.085 RESID 158 (T): C 175.530 175.530 175.953 -0.423 RESID 158 (T): CA 64.460 64.460 65.661 -1.201 RESID 158 (T): CB 69.610 69.610 68.995 0.615 RESID 158 (T): H 7.770 7.770 7.939 -0.169 RESID 159 (K): N 120.280 120.280 120.863 -0.583 RESID 159 (K): HA 4.310 4.310 4.323 -0.013 RESID 159 (K): C 177.420 177.420 177.452 -0.032 RESID 159 (K): CA 57.400 57.400 57.232 0.168 RESID 159 (K): CB 33.220 33.220 33.421 -0.201 RESID 159 (K): H 7.890 7.890 8.327 -0.437 RESID 160 (G): N 107.910 107.910 111.101 -3.191 RESID 160 (G): C 174.430 174.430 174.360 0.070 RESID 160 (G): CA 45.980 45.980 45.720 0.260 RESID 160 (G): H 7.930 7.930 7.776 0.154 RESID 161 (T): N 113.570 113.570 115.614 -2.044 RESID 161 (T): HA 4.390 4.390 4.716 -0.326 RESID 161 (T): C 174.790 174.790 174.095 0.695 RESID 161 (T): CA 61.960 61.960 60.568 1.392 RESID 161 (T): CB 70.010 70.010 71.936 -1.926 RESID 161 (T): H 7.970 7.970 8.063 -0.093 RESID 162 (V): N 121.980 121.980 116.637 5.343 RESID 162 (V): HA 4.120 4.120 4.449 -0.329 RESID 162 (V): C 176.300 176.300 174.573 1.727 RESID 162 (V): CA 62.830 62.830 60.862 1.968 RESID 162 (V): CB 33.060 33.060 32.297 0.763 RESID 162 (V): H 8.130 8.130 8.491 -0.361 RESID 163 (E): N 124.140 124.140 119.157 4.983 RESID 163 (E): HA 4.310 4.310 4.117 0.193 RESID 163 (E): C 176.870 176.870 175.233 1.637 RESID 163 (E): CA 57.080 57.080 57.163 -0.083 RESID 163 (E): CB 30.440 30.440 30.195 0.245 RESID 163 (E): H 8.490 8.490 7.683 0.807 RESID 164 (S): N 116.800 116.800 119.835 -3.035 RESID 164 (S): HA 4.430 4.430 4.611 -0.181 RESID 164 (S): C 174.940 174.940 174.418 0.522 RESID 164 (S): CA 59.070 59.070 59.046 0.024 RESID 164 (S): CB 64.220 64.220 64.084 0.136 RESID 164 (S): H 8.300 8.300 8.603 -0.303 RESID 165 (S): C 174.660 174.660 174.136 0.524 RESID 165 (S): CA 58.870 58.870 60.115 -1.246 RESID 165 (S): CB 64.060 64.060 64.282 -0.222 RESID 166 (A): N 125.490 125.490 121.488 4.002 RESID 166 (A): HA 4.350 4.350 4.489 -0.139 RESID 166 (A): C 177.780 177.780 176.425 1.355 RESID 166 (A): CA 53.000 53.000 52.276 0.724 RESID 166 (A): CB 19.340 19.340 20.480 -1.140 RESID 166 (A): H 8.180 8.180 7.497 0.683 RESID 167 (Q): N 118.690 118.690 123.198 -4.508 RESID 167 (Q): HA 4.340 4.340 4.184 0.156 RESID 167 (Q): C 176.680 176.680 177.256 -0.576 RESID 167 (Q): CA 56.250 56.250 56.645 -0.395 RESID 167 (Q): CB 29.650 29.650 29.387 0.262 RESID 167 (Q): H 8.170 8.170 8.557 -0.387 RESID 168 (G): N 109.670 109.670 108.956 0.714 RESID 168 (G): C 174.460 174.460 173.711 0.749 RESID 168 (G): CA 45.670 45.670 45.504 0.166 RESID 168 (G): H 8.250 8.250 8.182 0.068 RESID 169 (T): N 112.660 112.660 113.484 -0.824 RESID 169 (T): HA 4.360 4.360 4.501 -0.141 RESID 169 (T): C 174.720 174.720 173.524 1.196 RESID 169 (T): CA 62.080 62.080 60.387 1.693 RESID 169 (T): CB 69.930 69.930 69.110 0.820 RESID 169 (T): H 8.070 8.070 8.185 -0.115 RESID 170 (D): N 123.090 123.090 124.822 -1.732 RESID 170 (D): HA 4.700 4.700 4.723 -0.023 RESID 170 (D): C 176.130 176.130 175.484 0.646 RESID 170 (D): CA 54.780 54.780 53.087 1.693 RESID 170 (D): CB 42.260 42.260 41.049 1.211 RESID 170 (D): H 8.170 8.170 8.524 -0.354 RESID 171 (S): N 117.110 117.110 119.501 -2.391 RESID 171 (S): HA 4.430 4.430 4.417 0.013 RESID 171 (S): C 174.770 174.770 175.307 -0.537 RESID 171 (S): CA 57.960 57.960 57.684 0.276 RESID 171 (S): CB 64.940 64.940 64.374 0.566 RESID 171 (S): H 8.450 8.450 8.228 0.222 RESID 172 (E): N 122.970 122.970 122.649 0.321 RESID 172 (E): HA 4.030 4.030 3.930 0.100 RESID 172 (E): C 178.860 178.860 178.280 0.580 RESID 172 (E): CA 59.700 59.700 60.272 -0.572 RESID 172 (E): CB 29.650 29.650 29.794 -0.144 RESID 172 (E): H 8.830 8.830 8.874 -0.044 RESID 173 (E): N 119.750 119.750 119.538 0.212 RESID 173 (E): HA 3.980 3.980 4.017 -0.037 RESID 173 (E): C 178.920 178.920 178.279 0.641 RESID 173 (E): CA 60.060 60.060 59.502 0.558 RESID 173 (E): CB 29.730 29.730 28.550 1.180 RESID 173 (E): H 8.580 8.580 8.633 -0.053 RESID 174 (L): N 121.860 121.860 119.818 2.042 RESID 174 (L): HA 4.180 4.180 4.098 0.082 RESID 174 (L): C 178.210 178.210 178.638 -0.428 RESID 174 (L): CA 57.880 57.880 57.635 0.246 RESID 174 (L): CB 41.150 41.150 41.207 -0.057 RESID 174 (L): H 7.920 7.920 7.658 0.262 RESID 175 (K): N 118.740 118.740 119.035 -0.295 RESID 175 (K): HA 3.780 3.780 4.017 -0.237 RESID 175 (K): C 178.700 178.700 179.422 -0.722 RESID 175 (K): CA 61.170 61.170 59.336 1.834 RESID 175 (K): CB 32.430 32.430 31.920 0.510 RESID 175 (K): H 8.340 8.340 8.659 -0.319 RESID 176 (T): N 113.820 113.820 117.057 -3.237 RESID 176 (T): HA 3.840 3.840 4.065 -0.225 RESID 176 (T): C 176.620 176.620 176.326 0.294 RESID 176 (T): CA 66.910 66.910 66.769 0.142 RESID 176 (T): CB 69.610 69.610 68.679 0.931 RESID 176 (T): H 7.950 7.950 8.288 -0.338 RESID 177 (L): N 124.380 124.380 122.912 1.468 RESID 177 (L): HA 3.830 3.830 4.147 -0.317 RESID 177 (L): C 177.790 177.790 177.865 -0.075 RESID 177 (L): CA 57.990 57.990 58.301 -0.311 RESID 177 (L): CB 42.580 42.580 41.851 0.729 RESID 177 (L): H 7.480 7.480 8.058 -0.578 RESID 178 (L): N 117.230 117.230 118.422 -1.192 RESID 178 (L): HA 3.840 3.840 3.840 -0.000 RESID 178 (L): C 179.540 179.540 179.008 0.532 RESID 178 (L): CA 58.390 58.390 57.303 1.087 RESID 178 (L): CB 42.340 42.340 41.269 1.071 RESID 178 (L): H 8.670 8.670 8.424 0.246 RESID 179 (L): N 119.230 119.230 123.131 -3.901 RESID 179 (L): HA 4.080 4.080 4.235 -0.155 RESID 179 (L): C 179.310 179.310 178.629 0.681 RESID 179 (L): CA 58.390 58.390 58.138 0.252 RESID 179 (L): CB 42.020 42.020 41.066 0.954 RESID 179 (L): H 7.940 7.940 8.269 -0.329 RESID 180 (K): N 121.910 121.910 119.591 2.319 RESID 180 (K): HA 4.190 4.190 4.069 0.121 RESID 180 (K): C 178.740 178.740 179.009 -0.269 RESID 180 (K): CA 59.180 59.180 59.816 -0.636 RESID 180 (K): CB 31.870 31.870 32.241 -0.371 RESID 180 (K): H 7.420 7.420 8.045 -0.625 RESID 181 (F): N 118.220 118.220 119.059 -0.839 RESID 181 (F): HA 4.750 4.750 4.215 0.535 RESID 181 (F): C 178.520 178.520 177.905 0.615 RESID 181 (F): CA 57.080 57.080 60.420 -3.340 RESID 181 (F): CB 37.980 37.980 38.425 -0.445 RESID 181 (F): H 9.000 9.000 8.549 0.451 RESID 182 (S): N 113.300 113.300 114.433 -1.133 RESID 182 (S): HA 3.930 3.930 4.107 -0.177 RESID 182 (S): C 177.080 177.080 177.082 -0.002 RESID 182 (S): CA 62.000 62.000 62.144 -0.144 RESID 182 (S): CB 63.510 63.510 62.711 0.799 RESID 182 (S): H 8.620 8.620 8.782 -0.162 RESID 183 (E): N 121.540 121.540 123.296 -1.756 RESID 183 (E): HA 4.070 4.070 3.905 0.165 RESID 183 (E): C 179.860 179.860 178.385 1.475 RESID 183 (E): CA 59.780 59.780 59.748 0.032 RESID 183 (E): CB 29.890 29.890 29.611 0.279 RESID 183 (E): H 8.250 8.250 8.615 -0.365 RESID 184 (D): N 121.740 121.740 120.566 1.174 RESID 184 (D): HA 4.510 4.510 4.361 0.149 RESID 184 (D): C 179.570 179.570 178.261 1.309 RESID 184 (D): CA 57.560 57.560 57.502 0.058 RESID 184 (D): CB 40.990 40.990 40.888 0.102 RESID 184 (D): H 8.840 8.840 8.296 0.544 RESID 185 (L): N 121.420 121.420 121.282 0.138 RESID 185 (L): HA 4.130 4.130 3.951 0.178 RESID 185 (L): C 178.840 178.840 178.372 0.468 RESID 185 (L): CA 58.230 58.230 58.268 -0.038 RESID 185 (L): CB 42.650 42.650 41.502 1.148 RESID 185 (L): H 8.350 8.350 8.356 -0.006 RESID 186 (K): N 119.640 119.640 118.859 0.781 RESID 186 (K): HA 4.120 4.120 3.773 0.347 RESID 186 (K): C 178.820 178.820 178.928 -0.108 RESID 186 (K): CA 59.740 59.740 59.948 -0.208 RESID 186 (K): CB 32.510 32.510 32.409 0.101 RESID 186 (K): H 8.220 8.220 8.294 -0.074 RESID 187 (A): N 120.160 120.160 121.435 -1.275 RESID 187 (A): HA 4.160 4.160 4.239 -0.079 RESID 187 (A): C 180.450 180.450 180.024 0.426 RESID 187 (A): CA 55.140 55.140 54.935 0.205 RESID 187 (A): CB 18.470 18.470 18.281 0.189 RESID 187 (A): H 8.010 8.010 8.041 -0.031 RESID 188 (E): N 117.930 117.930 117.220 0.710 RESID 188 (E): HA 4.180 4.180 3.878 0.302 RESID 188 (E): C 178.780 178.780 179.084 -0.304 RESID 188 (E): CA 58.830 58.830 58.844 -0.014 RESID 188 (E): CB 29.970 29.970 28.752 1.218 RESID 188 (E): H 7.640 7.640 8.291 -0.651 RESID 189 (Q): N 117.230 117.230 117.049 0.181 RESID 189 (Q): HA 4.230 4.230 3.890 0.340 RESID 189 (Q): C 179.190 179.190 178.227 0.963 RESID 189 (Q): CA 59.740 59.740 57.021 2.719 RESID 189 (Q): CB 29.650 29.650 28.393 1.257 RESID 189 (Q): H 8.280 8.280 8.091 0.189 RESID 190 (E): N 118.340 118.340 121.250 -2.910 RESID 190 (E): HA 4.120 4.120 3.868 0.252 RESID 190 (E): C 178.210 178.210 178.778 -0.568 RESID 190 (E): CA 58.750 58.750 59.265 -0.515 RESID 190 (E): CB 29.970 29.970 29.027 0.943 RESID 190 (E): H 8.250 8.250 8.356 -0.106 RESID 191 (L): N 118.930 118.930 120.896 -1.966 RESID 191 (L): HA 4.090 4.090 3.979 0.111 RESID 191 (L): C 178.500 178.500 179.299 -0.799 RESID 191 (L): CA 57.000 57.000 57.980 -0.980 RESID 191 (L): CB 42.500 42.500 41.768 0.732 RESID 191 (L): H 7.530 7.530 7.991 -0.461 RESID 192 (H): N 115.650 115.650 117.363 -1.713 RESID 192 (H): HA 4.720 4.720 4.164 0.556 RESID 192 (H): C 176.090 176.090 177.792 -1.702 RESID 192 (H): CA 56.690 56.690 58.692 -2.002 RESID 192 (H): CB 30.760 30.760 29.704 1.056 RESID 192 (H): H 7.450 7.450 8.166 -0.716 RESID 193 (S): N 115.480 115.480 114.799 0.681 RESID 193 (S): HA 4.310 4.310 4.098 0.212 RESID 193 (S): CA 60.180 60.180 61.856 -1.676 RESID 193 (S): CB 64.060 64.060 62.484 1.576 RESID 193 (S): H 8.020 8.020 7.824 0.196 RESID 194 (E): C 177.410 177.410 179.322 -1.912 RESID 194 (E): CA 57.840 57.840 59.212 -1.372 RESID 194 (E): CB 29.890 29.890 29.605 0.285 RESID 195 (A): N 122.910 122.910 122.768 0.142 RESID 195 (A): HA 4.190 4.190 4.098 0.092 RESID 195 (A): C 178.610 178.610 179.418 -0.808 RESID 195 (A): CA 53.790 53.790 54.916 -1.126 RESID 195 (A): CB 19.260 19.260 18.715 0.545 RESID 195 (A): H 8.020 8.020 8.252 -0.232 RESID 196 (K): N 117.770 117.770 115.137 2.633 RESID 196 (K): HA 4.260 4.260 4.456 -0.196 RESID 196 (K): C 177.400 177.400 175.953 1.447 RESID 196 (K): CA 57.000 57.000 54.729 2.271 RESID 196 (K): CB 32.740 32.740 33.089 -0.349 RESID 196 (K): H 7.990 7.990 8.106 -0.116 RESID 197 (G): N 109.010 109.010 108.303 0.707 RESID 197 (G): C 175.770 175.770 175.803 -0.033 RESID 197 (G): CA 46.100 46.100 45.078 1.022 RESID 197 (G): H 8.220 8.220 7.554 0.666 RESID 198 (G): N 109.150 109.150 110.533 -1.383 RESID 198 (G): C 174.760 174.760 175.147 -0.387 RESID 198 (G): CA 46.930 46.930 47.807 -0.877 RESID 198 (G): H 8.210 8.210 8.817 -0.607 RESID 199 (E): N 121.560 121.560 121.947 -0.387 RESID 199 (E): HA 4.020 4.020 4.057 -0.037 RESID 199 (E): C 178.500 178.500 178.614 -0.114 RESID 199 (E): CA 59.900 59.900 58.791 1.109 RESID 199 (E): CB 29.570 29.570 27.933 1.637 RESID 199 (E): H 8.510 8.510 8.571 -0.061 RESID 200 (A): N 122.390 122.390 122.674 -0.284 RESID 200 (A): HA 4.200 4.200 4.155 0.045 RESID 200 (A): C 180.360 180.360 179.603 0.757 RESID 200 (A): CA 54.780 54.780 54.433 0.347 RESID 200 (A): CB 18.390 18.390 18.345 0.045 RESID 200 (A): H 8.190 8.190 7.476 0.714 RESID 201 (L): N 120.800 120.800 121.276 -0.476 RESID 201 (L): HA 4.210 4.210 4.033 0.177 RESID 201 (L): C 179.270 179.270 178.477 0.793 RESID 201 (L): CA 57.680 57.680 58.246 -0.566 RESID 201 (L): CB 42.180 42.180 41.877 0.303 RESID 201 (L): H 7.720 7.720 8.562 -0.842 RESID 202 (L): N 120.680 120.680 119.529 1.151 RESID 202 (L): HA 3.980 3.980 3.979 0.001 RESID 202 (L): C 179.030 179.030 178.533 0.497 RESID 202 (L): CA 58.430 58.430 57.451 0.979 RESID 202 (L): CB 41.620 41.620 41.301 0.319 RESID 202 (L): H 8.470 8.470 8.521 -0.051 RESID 203 (S): N 113.290 113.290 115.718 -2.428 RESID 203 (S): HA 4.180 4.180 4.054 0.126 RESID 203 (S): C 177.300 177.300 176.762 0.538 RESID 203 (S): CA 62.080 62.080 62.234 -0.154 RESID 203 (S): CB 63.030 63.030 62.901 0.129 RESID 203 (S): H 8.210 8.210 8.421 -0.211 RESID 204 (S): N 117.500 117.500 118.866 -1.366 RESID 204 (S): HA 4.050 4.050 4.172 -0.122 RESID 204 (S): C 177.570 177.570 176.358 1.212 RESID 204 (S): CA 61.880 61.880 62.077 -0.197 RESID 204 (S): CB 63.510 63.510 62.997 0.513 RESID 204 (S): H 7.730 7.730 8.010 -0.280 RESID 205 (M): N 122.500 122.500 122.026 0.474 RESID 205 (M): HA 4.140 4.140 4.062 0.078 RESID 205 (M): C 177.680 177.680 178.514 -0.834 RESID 205 (M): CA 60.140 60.140 59.479 0.661 RESID 205 (M): CB 33.460 33.460 32.547 0.912 RESID 205 (M): H 8.170 8.170 8.568 -0.398 RESID 206 (K): N 121.410 121.410 118.923 2.487 RESID 206 (K): HA 3.750 3.750 3.883 -0.133 RESID 206 (K): C 178.780 178.780 179.200 -0.420 RESID 206 (K): CA 60.330 60.330 60.076 0.254 RESID 206 (K): CB 32.270 32.270 32.397 -0.126 RESID 206 (K): H 8.810 8.810 8.383 0.427 RESID 207 (T): N 116.580 116.580 116.521 0.059 RESID 207 (T): HA 4.060 4.060 4.034 0.026 RESID 207 (T): C 176.730 176.730 177.153 -0.423 RESID 207 (T): CA 67.150 67.150 66.736 0.414 RESID 207 (T): CB 69.220 69.220 68.475 0.745 RESID 207 (T): H 7.930 7.930 8.099 -0.169 RESID 208 (Q): N 121.390 121.390 120.290 1.100 RESID 208 (Q): HA 4.060 4.060 4.105 -0.045 RESID 208 (Q): C 178.550 178.550 178.497 0.053 RESID 208 (Q): CA 59.300 59.300 58.662 0.638 RESID 208 (Q): CB 28.860 28.860 28.130 0.730 RESID 208 (Q): H 7.600 7.600 8.370 -0.770 RESID 209 (H): N 122.360 122.360 119.583 2.777 RESID 209 (H): HA 3.830 3.830 4.332 -0.502 RESID 209 (H): C 176.390 176.390 177.395 -1.005 RESID 209 (H): CA 61.720 61.720 60.154 1.566 RESID 209 (H): CB 29.100 29.100 30.244 -1.144 RESID 209 (H): H 8.980 8.980 8.403 0.577 RESID 210 (D): N 120.740 120.740 119.913 0.827 RESID 210 (D): HA 4.350 4.350 4.396 -0.047 RESID 210 (D): C 179.490 179.490 178.331 1.159 RESID 210 (D): CA 57.920 57.920 57.604 0.316 RESID 210 (D): CB 40.590 40.590 41.026 -0.436 RESID 210 (D): H 8.770 8.770 8.256 0.514 RESID 211 (E): N 119.010 119.010 121.230 -2.220 RESID 211 (E): HA 3.970 3.970 4.011 -0.041 RESID 211 (E): C 179.070 179.070 178.893 0.177 RESID 211 (E): CA 59.300 59.300 59.296 0.004 RESID 211 (E): CB 29.490 29.490 29.383 0.107 RESID 211 (E): H 7.850 7.850 8.080 -0.230 RESID 212 (L): N 122.500 122.500 119.493 3.007 RESID 212 (L): HA 4.070 4.070 4.073 -0.003 RESID 212 (L): C 179.340 179.340 179.327 0.013 RESID 212 (L): CA 58.390 58.390 58.309 0.081 RESID 212 (L): CB 42.180 42.180 41.181 0.999 RESID 212 (L): H 8.070 8.070 8.031 0.039 RESID 213 (L): N 118.110 118.110 118.141 -0.031 RESID 213 (L): HA 4.200 4.200 3.771 0.429 RESID 213 (L): C 179.610 179.610 179.268 0.342 RESID 213 (L): CA 58.750 58.750 57.765 0.985 RESID 213 (L): CB 41.230 41.230 41.204 0.026 RESID 213 (L): H 8.370 8.370 8.309 0.061 RESID 214 (K): N 117.290 117.290 120.106 -2.816 RESID 214 (K): HA 3.830 3.830 3.976 -0.146 RESID 214 (K): C 179.900 179.900 178.599 1.301 RESID 214 (K): CA 60.330 60.330 59.000 1.330 RESID 214 (K): CB 32.350 32.350 31.930 0.419 RESID 214 (K): H 7.560 7.560 8.316 -0.756 RESID 215 (K): N 120.330 120.330 119.162 1.168 RESID 215 (K): HA 4.020 4.020 3.986 0.034 RESID 215 (K): C 180.550 180.550 179.392 1.158 RESID 215 (K): CA 60.100 60.100 59.521 0.579 RESID 215 (K): CB 32.740 32.740 32.290 0.450 RESID 215 (K): H 7.830 7.830 7.893 -0.063 RESID 216 (F): N 117.370 117.370 117.687 -0.317 RESID 216 (F): HA 4.080 4.080 4.235 -0.155 RESID 216 (F): C 178.200 178.200 177.456 0.744 RESID 216 (F): CA 62.120 62.120 61.330 0.790 RESID 216 (F): CB 39.720 39.720 38.507 1.213 RESID 216 (F): H 8.010 8.010 8.304 -0.294 RESID 217 (A): N 118.990 118.990 119.885 -0.895 RESID 217 (A): HA 4.110 4.110 4.278 -0.168 RESID 217 (A): C 177.330 177.330 177.694 -0.364 RESID 217 (A): CA 53.750 53.750 52.892 0.859 RESID 217 (A): CB 17.600 17.600 18.730 -1.130 RESID 217 (A): H 7.720 7.720 7.908 -0.188 RESID 218 (A): N 118.690 118.690 120.966 -2.276 RESID 218 (A): HA 4.360 4.360 4.408 -0.048 RESID 218 (A): C 177.930 177.930 177.538 0.392 RESID 218 (A): CA 52.090 52.090 52.574 -0.484 RESID 218 (A): CB 19.740 19.740 20.123 -0.383 RESID 218 (A): H 7.280 7.280 7.763 -0.483 RESID 219 (L): N 119.980 119.980 121.095 -1.115 RESID 219 (L): HA 4.270 4.270 4.619 -0.349 RESID 219 (L): C 176.150 176.150 175.353 0.797 RESID 219 (L): CA 56.170 56.170 54.087 2.083 RESID 219 (L): CB 42.810 42.810 44.138 -1.328 RESID 219 (L): H 7.050 7.050 7.751 -0.701 RESID 220 (T): N 112.070 112.070 116.025 -3.955 RESID 220 (T): HA 4.700 4.700 4.870 -0.170 RESID 220 (T): C 173.400 173.400 173.243 0.157 RESID 220 (T): CA 58.190 58.190 58.478 -0.288 RESID 220 (T): CB 70.960 70.960 69.115 1.845 RESID 220 (T): H 8.040 8.040 8.258 -0.218 RESID 221 (P): HA 4.710 4.710 4.606 0.104 RESID 221 (P): C 176.720 176.720 176.762 -0.042 RESID 221 (P): CA 62.910 62.910 62.406 0.504 RESID 221 (P): CB 34.250 34.250 32.442 1.808 RESID 222 (T): N 120.460 120.460 119.533 0.927 RESID 222 (T): HA 4.250 4.250 4.353 -0.103 RESID 222 (T): C 175.190 175.190 175.025 0.165 RESID 222 (T): CA 64.650 64.650 62.174 2.476 RESID 222 (T): CB 70.410 70.410 68.478 1.932 RESID 222 (T): H 8.530 8.530 8.332 0.198 RESID 223 (F): N 122.260 122.260 123.121 -0.861 RESID 223 (F): HA 4.990 4.990 4.671 0.319 RESID 223 (F): C 172.560 172.560 175.095 -2.535 RESID 223 (F): CA 56.770 56.770 57.382 -0.612 RESID 223 (F): CB 40.590 40.590 39.380 1.210 RESID 223 (F): H 8.950 8.950 7.561 1.389 RESID 224 (L): N 123.440 123.440 121.220 2.220 RESID 224 (L): HA 4.670 4.670 4.304 0.366 RESID 224 (L): C 175.090 175.090 177.663 -2.573 RESID 224 (L): CA 54.030 54.030 54.208 -0.178 RESID 224 (L): CB 46.300 46.300 42.464 3.836 RESID 224 (L): H 7.210 7.210 7.053 0.157 RESID 225 (T): N 113.010 113.010 112.998 0.012 RESID 225 (T): HA 4.790 4.790 4.534 0.256 RESID 225 (T): C 176.130 176.130 175.084 1.046 RESID 225 (T): CA 59.860 59.860 60.917 -1.057 RESID 225 (T): CB 72.860 72.860 69.738 3.122 RESID 225 (T): H 9.200 9.200 8.214 0.986 RESID 226 (S): N 115.350 115.350 118.971 -3.621 RESID 226 (S): C 177.410 177.410 175.781 1.629 RESID 226 (S): CA 57.400 57.400 58.215 -0.815 RESID 226 (S): CB 66.200 66.200 63.583 2.618 RESID 226 (S): H 8.830 8.830 8.643 0.187 RESID 227 (E): N 121.200 121.200 122.782 -1.582 RESID 227 (E): HA 4.020 4.020 3.852 0.169 RESID 227 (E): C 177.680 177.680 177.627 0.053 RESID 227 (E): CA 59.500 59.500 59.054 0.446 RESID 227 (E): CB 29.570 29.570 29.401 0.169 RESID 227 (E): H 8.320 8.320 9.000 -0.680 RESID 228 (D): N 115.350 115.350 118.576 -3.226 RESID 228 (D): HA 4.550 4.550 4.428 0.122 RESID 228 (D): C 177.640 177.640 178.227 -0.587 RESID 228 (D): CA 57.400 57.400 56.986 0.414 RESID 228 (D): CB 43.050 43.050 40.639 2.410 RESID 228 (D): H 7.570 7.570 8.394 -0.824 RESID 229 (I): N 108.150 108.150 115.499 -7.349 RESID 229 (I): HA 4.510 4.510 4.297 0.213 RESID 229 (I): C 173.130 173.130 177.723 -4.593 RESID 229 (I): CA 61.290 61.290 62.788 -1.498 RESID 229 (I): CB 39.400 39.400 38.660 0.740 RESID 229 (I): H 7.190 7.190 7.753 -0.563 RESID 230 (S): N 115.290 115.290 117.217 -1.927 RESID 230 (S): HA 4.760 4.760 4.432 0.328 RESID 230 (S): C 176.060 176.060 173.994 2.066 RESID 230 (S): CA 57.920 57.920 58.336 -0.416 RESID 230 (S): CB 66.120 66.120 62.518 3.602 RESID 230 (S): H 7.460 7.460 8.360 -0.900 RESID 231 (G): C 173.260 173.260 173.396 -0.136 RESID 231 (G): CA 45.550 45.550 44.654 0.896 RESID 232 (Y): N 115.290 115.290 119.559 -4.269 RESID 232 (Y): HA 4.700 4.700 4.750 -0.050 RESID 232 (Y): C 172.820 172.820 174.481 -1.661 RESID 232 (Y): CA 55.100 55.100 55.543 -0.443 RESID 232 (Y): CB 39.800 39.800 39.511 0.288 RESID 232 (Y): H 7.370 7.370 7.129 0.241 RESID 233 (L): N 120.980 120.980 122.532 -1.552 RESID 233 (L): HA 4.430 4.430 4.569 -0.139 RESID 233 (L): C 176.360 176.360 177.720 -1.360 RESID 233 (L): CA 55.660 55.660 54.111 1.549 RESID 233 (L): CB 40.430 40.430 39.960 0.470 RESID 233 (L): H 8.830 8.830 8.893 -0.063 RESID 234 (T): N 116.170 116.170 114.864 1.306 RESID 234 (T): HA 4.010 4.010 3.483 0.527 RESID 234 (T): C 173.070 173.070 173.701 -0.631 RESID 234 (T): CA 62.910 62.910 63.724 -0.814 RESID 234 (T): CB 70.170 70.170 68.787 1.383 RESID 234 (T): H 8.050 8.050 7.897 0.153 RESID 235 (V): N 117.640 117.640 115.752 1.888 RESID 235 (V): HA 4.210 4.210 4.352 -0.142 RESID 235 (V): C 172.330 172.330 173.451 -1.121 RESID 235 (V): CA 58.750 58.750 57.491 1.259 RESID 235 (V): CB 35.880 35.880 31.923 3.957 RESID 235 (V): H 7.160 7.160 7.419 -0.259 RESID 236 (P): HA 4.190 4.190 4.531 -0.341 RESID 236 (P): C 173.710 173.710 175.594 -1.884 RESID 236 (P): CA 62.830 62.830 61.617 1.214 RESID 236 (P): CB 32.270 32.270 32.820 -0.550 RESID 237 (E): N 113.540 113.540 118.641 -5.101 RESID 237 (E): HA 4.380 4.380 4.125 0.255 RESID 237 (E): C 176.690 176.690 178.358 -1.668 RESID 237 (E): CA 53.750 53.750 55.277 -1.527 RESID 237 (E): CB 33.220 33.220 30.632 2.588 RESID 237 (E): H 7.930 7.930 8.306 -0.376 RESID 238 (Y): N 119.400 119.400 121.168 -1.768 RESID 238 (Y): HA 4.000 4.000 4.310 -0.310 RESID 238 (Y): C 177.610 177.610 176.787 0.823 RESID 238 (Y): CA 62.630 62.630 60.098 2.532 RESID 238 (Y): CB 37.740 37.740 38.587 -0.847 RESID 238 (Y): H 8.490 8.490 8.852 -0.362 RESID 239 (G): N 104.160 104.160 104.789 -0.629 RESID 239 (G): C 173.350 173.350 173.389 -0.039 RESID 239 (G): CA 45.270 45.270 44.130 1.139 RESID 239 (G): H 7.960 7.960 8.161 -0.201 RESID 240 (A): N 121.860 121.860 123.570 -1.710 RESID 240 (A): HA 4.170 4.170 4.803 -0.633 RESID 240 (A): C 172.160 172.160 175.005 -2.845 RESID 240 (A): CA 50.110 50.110 49.224 0.887 RESID 240 (A): CB 20.930 20.930 20.029 0.901 RESID 240 (A): H 6.910 6.910 7.781 -0.871 RESID 241 (P): HA 4.550 4.550 3.729 0.821 RESID 241 (P): C 176.610 176.610 175.113 1.497 RESID 241 (P): CA 61.520 61.520 62.162 -0.642 RESID 241 (P): CB 33.300 33.300 31.496 1.804 RESID 242 (M): N 114.000 114.000 124.784 -10.784 RESID 242 (M): HA 4.390 4.390 4.359 0.031 RESID 242 (M): C 173.960 173.960 175.725 -1.765 RESID 242 (M): CA 54.660 54.660 53.917 0.743 RESID 242 (M): CB 34.170 34.170 33.836 0.334 RESID 242 (M): H 8.040 8.040 7.762 0.278 RESID 243 (N): N 119.570 119.570 126.248 -6.678 RESID 243 (N): HA 4.940 4.940 4.581 0.359 RESID 243 (N): C 174.320 174.320 175.235 -0.915 RESID 243 (N): CA 53.080 53.080 52.311 0.769 RESID 243 (N): CB 38.850 38.850 38.154 0.696 RESID 243 (N): H 7.960 7.960 8.622 -0.662 RESID 244 (A): N 132.250 132.250 127.667 4.583 RESID 244 (A): C 181.580 181.580 178.684 2.896 RESID 244 (A): CA 55.770 55.770 55.242 0.528 RESID 244 (A): CB 19.030 19.030 18.537 0.493 RESID 244 (A): H 12.110 12.110 8.060 4.050 RESID 245 (A): N 125.780 125.780 121.858 3.922 RESID 245 (A): HA 3.870 3.870 4.023 -0.153 RESID 245 (A): C 180.640 180.640 179.684 0.956 RESID 245 (A): CA 55.660 55.660 55.127 0.533 RESID 245 (A): CB 17.840 17.840 18.035 -0.195 RESID 245 (A): H 10.240 10.240 8.347 1.893 RESID 246 (K): N 119.810 119.810 119.174 0.636 RESID 246 (K): HA 3.830 3.830 4.139 -0.309 RESID 246 (K): C 180.500 180.500 178.274 2.226 RESID 246 (K): CA 59.900 59.900 58.715 1.185 RESID 246 (K): CB 31.320 31.320 32.190 -0.870 RESID 246 (K): H 8.470 8.470 7.870 0.600 RESID 247 (W): N 121.170 121.170 121.707 -0.537 RESID 247 (W): HA 4.620 4.620 4.415 0.205 RESID 247 (W): C 176.510 176.510 178.186 -1.676 RESID 247 (W): CA 59.820 59.820 60.090 -0.270 RESID 247 (W): CB 29.570 29.570 29.732 -0.162 RESID 247 (W): H 8.330 8.330 8.259 0.071 RESID 248 (A): N 119.130 119.130 120.453 -1.323 RESID 248 (A): HA 4.540 4.540 3.839 0.701 RESID 248 (A): C 182.110 182.110 179.580 2.530 RESID 248 (A): CA 54.190 54.190 55.298 -1.108 RESID 248 (A): CB 18.710 18.710 18.089 0.621 RESID 248 (A): H 7.990 7.990 8.634 -0.644 RESID 249 (K): N 116.000 116.000 119.370 -3.370 RESID 249 (K): HA 3.970 3.970 3.976 -0.006 RESID 249 (K): C 179.380 179.380 178.992 0.388 RESID 249 (K): CA 58.710 58.710 59.608 -0.898 RESID 249 (K): CB 32.510 32.510 32.547 -0.037 RESID 249 (K): H 6.900 6.900 7.804 -0.904 RESID 250 (V): N 122.270 122.270 116.325 5.945 RESID 250 (V): HA 3.340 3.340 3.837 -0.497 RESID 250 (V): C 178.160 178.160 178.068 0.092 RESID 250 (V): CA 66.760 66.760 65.539 1.221 RESID 250 (V): CB 30.840 30.840 31.153 -0.313 RESID 250 (V): H 7.050 7.050 8.259 -1.209 RESID 251 (E): N 120.520 120.520 120.637 -0.117 RESID 251 (E): HA 3.180 3.180 3.889 -0.709 RESID 251 (E): C 179.480 179.480 178.901 0.579 RESID 251 (E): CA 60.690 60.690 59.383 1.308 RESID 251 (E): CB 28.070 28.070 28.715 -0.645 RESID 251 (E): H 8.020 8.020 8.473 -0.453 RESID 252 (G): N 102.930 102.930 106.875 -3.945 RESID 252 (G): C 176.920 176.920 176.639 0.281 RESID 252 (G): CA 47.410 47.410 47.115 0.295 RESID 252 (G): H 7.830 7.830 8.199 -0.369 RESID 253 (M): N 123.200 123.200 122.015 1.185 RESID 253 (M): HA 4.250 4.250 4.085 0.165 RESID 253 (M): C 179.370 179.370 178.437 0.933 RESID 253 (M): CA 59.300 59.300 59.451 -0.151 RESID 253 (M): CB 33.930 33.930 32.619 1.311 RESID 253 (M): H 7.890 7.890 7.938 -0.048 RESID 254 (I): N 120.150 120.150 119.869 0.281 RESID 254 (I): HA 3.560 3.560 3.646 -0.086 RESID 254 (I): C 177.250 177.250 178.089 -0.839 RESID 254 (I): CA 66.520 66.520 65.709 0.811 RESID 254 (I): CB 38.290 38.290 37.692 0.598 RESID 254 (I): H 8.260 8.260 8.622 -0.362 RESID 255 (H): N 119.810 119.810 119.018 0.792 RESID 255 (H): HA 4.000 4.000 4.206 -0.206 RESID 255 (H): C 176.460 176.460 177.253 -0.793 RESID 255 (H): CA 60.330 60.330 59.779 0.551 RESID 255 (H): CB 31.630 31.630 29.824 1.806 RESID 255 (H): H 8.900 8.900 8.873 0.027 RESID 256 (G): N 103.160 103.160 107.059 -3.899 RESID 256 (G): C 176.320 176.320 175.758 0.562 RESID 256 (G): CA 46.890 46.890 46.702 0.188 RESID 256 (G): H 8.030 8.030 8.145 -0.115 RESID 257 (K): N 119.510 119.510 120.759 -1.249 RESID 257 (K): HA 4.000 4.000 4.071 -0.071 RESID 257 (K): C 178.660 178.660 178.849 -0.189 RESID 257 (K): CA 56.490 56.490 56.644 -0.154 RESID 257 (K): CB 31.550 31.550 32.009 -0.459 RESID 257 (K): H 7.120 7.120 7.654 -0.534 RESID 258 (L): N 120.570 120.570 120.311 0.259 RESID 258 (L): HA 3.930 3.930 3.962 -0.032 RESID 258 (L): C 177.230 177.230 177.088 0.142 RESID 258 (L): CA 57.520 57.520 56.834 0.686 RESID 258 (L): CB 42.970 42.970 41.846 1.123 RESID 258 (L): H 8.060 8.060 8.245 -0.185 RESID 259 (E): N 114.590 114.590 114.962 -0.372 RESID 259 (E): HA 4.280 4.280 4.010 0.270 RESID 259 (E): C 176.230 176.230 176.719 -0.489 RESID 259 (E): CA 55.340 55.340 56.620 -1.280 RESID 259 (E): CB 29.330 29.330 29.598 -0.268 RESID 259 (E): H 7.330 7.330 7.753 -0.423 RESID 260 (S): N 115.240 115.240 117.687 -2.447 RESID 260 (S): HA 4.490 4.490 4.472 0.018 RESID 260 (S): C 173.770 173.770 175.032 -1.262 RESID 260 (S): CA 58.350 58.350 58.905 -0.555 RESID 260 (S): CB 65.090 65.090 63.820 1.270 RESID 260 (S): H 7.130 7.130 7.647 -0.517 RESID 261 (S): C 174.600 174.600 175.214 -0.614 RESID 261 (S): CA 59.980 59.980 60.553 -0.573 RESID 261 (S): CB 63.750 63.750 63.492 0.258 RESID 262 (E): N 121.800 121.800 121.085 0.715 RESID 262 (E): HA 4.470 4.470 4.484 -0.014 RESID 262 (E): C 174.650 174.650 174.836 -0.186 RESID 262 (E): CA 55.620 55.620 55.623 -0.003 RESID 262 (E): CB 30.210 30.210 30.496 -0.286 RESID 262 (E): H 7.840 7.840 7.818 0.022 RESID 263 (V): N 124.080 124.080 126.305 -2.225 RESID 263 (V): HA 4.250 4.250 4.439 -0.189 RESID 263 (V): C 174.460 174.460 173.908 0.552 RESID 263 (V): CA 59.820 59.820 58.102 1.718 RESID 263 (V): CB 33.620 33.620 34.364 -0.744 RESID 263 (V): H 8.020 8.020 8.219 -0.199 RESID 264 (P): HA 4.520 4.520 4.463 0.057 RESID 266 (N): C 176.490 176.490 177.235 -0.745 RESID 266 (N): CA 54.780 54.780 55.963 -1.183 RESID 266 (N): CB 38.060 38.060 37.768 0.292 RESID 267 (L): N 120.680 120.680 121.570 -0.890 RESID 267 (L): HA 4.010 4.010 3.919 0.091 RESID 267 (L): C 178.050 178.050 177.825 0.225 RESID 267 (L): CA 58.830 58.830 57.262 1.568 RESID 267 (L): CB 42.340 42.340 41.646 0.694 RESID 267 (L): H 7.660 7.660 7.347 0.313 RESID 268 (K): N 116.740 116.740 119.815 -3.075 RESID 268 (K): HA 3.730 3.730 3.891 -0.161 RESID 268 (K): C 178.520 178.520 178.704 -0.184 RESID 268 (K): CA 61.800 61.800 59.825 1.974 RESID 268 (K): CB 32.110 32.110 32.324 -0.214 RESID 268 (K): H 8.280 8.280 8.662 -0.382 RESID 269 (A): N 121.270 121.270 122.228 -0.958 RESID 269 (A): HA 4.240 4.240 4.119 0.121 RESID 269 (A): C 180.890 180.890 179.680 1.210 RESID 269 (A): CA 55.180 55.180 54.975 0.205 RESID 269 (A): CB 18.470 18.470 18.153 0.317 RESID 269 (A): H 7.710 7.710 7.840 -0.130 RESID 270 (L): N 119.980 119.980 119.440 0.540 RESID 270 (L): HA 4.090 4.090 4.138 -0.048 RESID 270 (L): C 179.330 179.330 179.600 -0.270 RESID 270 (L): CA 58.070 58.070 57.620 0.450 RESID 270 (L): CB 42.420 42.420 41.137 1.283 RESID 270 (L): H 7.750 7.750 7.962 -0.212 RESID 271 (V): N 118.450 118.450 116.507 1.943 RESID 271 (V): HA 3.830 3.830 4.006 -0.176 RESID 271 (V): C 177.110 177.110 177.475 -0.365 RESID 271 (V): CA 67.710 67.710 66.065 1.645 RESID 271 (V): CB 31.710 31.710 30.556 1.154 RESID 271 (V): H 8.560 8.560 8.344 0.216 RESID 272 (A): N 122.560 122.560 122.880 -0.320 RESID 272 (A): HA 3.880 3.880 3.978 -0.098 RESID 272 (A): C 178.700 178.700 179.843 -1.143 RESID 272 (A): CA 56.130 56.130 55.397 0.733 RESID 272 (A): CB 18.390 18.390 18.037 0.353 RESID 272 (A): H 8.120 8.120 8.051 0.069 RESID 273 (E): N 117.290 117.290 119.078 -1.788 RESID 273 (E): HA 3.990 3.990 4.061 -0.071 RESID 273 (E): C 178.630 178.630 178.950 -0.320 RESID 273 (E): CA 60.140 60.140 59.106 1.034 RESID 273 (E): CB 29.970 29.970 29.630 0.340 RESID 273 (E): H 7.670 7.670 8.200 -0.530 RESID 274 (L): N 120.450 120.450 122.140 -1.690 RESID 274 (L): HA 4.000 4.000 4.037 -0.037 RESID 274 (L): C 178.400 178.400 178.424 -0.024 RESID 274 (L): CA 58.910 58.910 58.010 0.900 RESID 274 (L): CB 43.530 43.530 41.818 1.712 RESID 274 (L): H 8.420 8.420 8.297 0.123 RESID 275 (I): N 117.580 117.580 120.262 -2.682 RESID 275 (I): HA 3.530 3.530 3.503 0.027 RESID 275 (I): C 178.850 178.850 177.908 0.942 RESID 275 (I): CA 66.080 66.080 66.229 -0.149 RESID 275 (I): CB 38.770 38.770 37.681 1.089 RESID 275 (I): H 8.700 8.700 8.647 0.053 RESID 276 (E): N 119.100 119.100 120.437 -1.337 RESID 276 (E): HA 4.000 4.000 3.964 0.036 RESID 276 (E): C 178.540 178.540 179.220 -0.680 RESID 276 (E): CA 60.450 60.450 60.004 0.446 RESID 276 (E): CB 30.520 30.520 29.780 0.740 RESID 276 (E): H 7.950 7.950 8.055 -0.105 RESID 277 (L): N 120.590 120.590 118.772 1.818 RESID 277 (L): HA 4.220 4.220 4.176 0.044 RESID 277 (L): C 179.520 179.520 179.558 -0.038 RESID 277 (L): CA 58.350 58.350 58.048 0.302 RESID 277 (L): CB 43.290 43.290 41.331 1.959 RESID 277 (L): H 8.550 8.550 8.526 0.024 RESID 278 (R): N 116.470 116.470 119.095 -2.625 RESID 278 (R): HA 3.740 3.740 4.236 -0.496 RESID 278 (R): C 179.190 179.190 178.767 0.423 RESID 278 (R): CA 61.680 61.680 59.190 2.490 RESID 278 (R): CB 31.400 31.400 29.715 1.685 RESID 278 (R): H 8.590 8.590 8.641 -0.051 RESID 279 (A): N 120.470 120.470 124.055 -3.585 RESID 279 (A): HA 3.910 3.910 3.991 -0.081 RESID 279 (A): C 181.350 181.350 179.684 1.666 RESID 279 (A): CA 55.700 55.700 55.143 0.557 RESID 279 (A): CB 17.280 17.280 18.596 -1.315 RESID 279 (A): H 8.050 8.050 8.384 -0.334 RESID 280 (Q): N 120.070 120.070 118.386 1.684 RESID 280 (Q): HA 4.020 4.020 3.942 0.078 RESID 280 (Q): C 179.490 179.490 178.618 0.872 RESID 280 (Q): CA 59.300 59.300 58.636 0.663 RESID 280 (Q): CB 29.180 29.180 28.799 0.381 RESID 280 (Q): H 8.300 8.300 8.239 0.061 RESID 281 (M): N 119.810 119.810 119.848 -0.038 RESID 281 (M): HA 3.730 3.730 4.163 -0.433 RESID 281 (M): C 177.490 177.490 178.300 -0.810 RESID 281 (M): CA 60.690 60.690 58.346 2.345 RESID 281 (M): CB 33.930 33.930 32.557 1.373 RESID 281 (M): H 8.420 8.420 8.588 -0.168 RESID 282 (M): N 114.000 114.000 117.991 -3.991 RESID 282 (M): HA 3.880 3.880 4.266 -0.386 RESID 282 (M): C 177.650 177.650 177.942 -0.292 RESID 282 (M): CA 58.670 58.670 57.666 1.004 RESID 282 (M): CB 33.300 33.300 32.071 1.229 RESID 282 (M): H 7.890 7.890 8.201 -0.311 RESID 283 (A): N 119.970 119.970 122.996 -3.026 RESID 283 (A): HA 4.140 4.140 4.252 -0.112 RESID 283 (A): C 180.580 180.580 179.389 1.191 RESID 283 (A): CA 54.110 54.110 54.865 -0.755 RESID 283 (A): CB 17.680 17.680 18.002 -0.322 RESID 283 (A): H 7.580 7.580 8.176 -0.596 RESID 284 (L): N 120.920 120.920 118.926 1.994 RESID 284 (L): HA 3.960 3.960 4.047 -0.087 RESID 284 (L): C 177.910 177.910 179.419 -1.509 RESID 284 (L): CA 57.920 57.920 57.374 0.546 RESID 284 (L): CB 42.500 42.500 42.089 0.411 RESID 284 (L): H 7.460 7.460 8.038 -0.578 RESID 285 (L): N 116.470 116.470 121.801 -5.331 RESID 285 (L): HA 3.680 3.680 3.999 -0.319 RESID 285 (L): C 178.310 178.310 178.285 0.025 RESID 285 (L): CA 57.440 57.440 58.081 -0.641 RESID 285 (L): CB 43.050 43.050 41.506 1.544 RESID 285 (L): H 6.980 6.980 8.528 -1.548 RESID 286 (Y): N 111.080 111.080 115.409 -4.329 RESID 286 (Y): HA 4.900 4.900 4.937 -0.037 RESID 286 (Y): C 176.090 176.090 175.967 0.123 RESID 286 (Y): CA 56.050 56.050 56.888 -0.838 RESID 286 (Y): CB 40.910 40.910 38.260 2.650 RESID 286 (Y): H 7.660 7.660 8.445 -0.785 RESID 287 (G): N 108.260 108.260 110.435 -2.175 RESID 287 (G): CA 44.320 44.320 42.909 1.411 RESID 287 (G): H 7.750 7.750 7.568 0.182 RESID 289 (I): HA 3.490 3.490 3.791 -0.301 RESID 289 (I): CA 63.580 63.580 63.030 0.550 RESID 289 (I): CB 38.280 38.280 38.024 0.256 RESID 290 (G): CA 45.740 45.740 44.550 1.190 N HA C CA CB H RESID 71 (T): -4.791 -0.054 1.572 -0.016 0.208 -0.621 RESID 72 (L): -3.131 ----- -0.156 -0.227 1.321 0.253 RESID 73 (D): -2.496 -0.072 0.096 0.113 0.393 -0.524 RESID 74 (V): 1.872 0.081 1.116 0.255 0.164 0.184 RESID 75 (L): 1.019 0.147 0.129 -0.261 1.528 -0.305 RESID 76 (R): -1.223 -0.121 -0.816 0.987 0.373 -0.272 RESID 77 (G): -3.591 ----- -0.207 0.305 ----- -0.708 RESID 78 (E): -2.832 0.125 -0.149 -0.026 2.157 -0.287 RESID 79 (L): -4.352 0.498 0.309 -1.343 3.139 -0.393 RESID 80 (R): 0.176 -0.179 0.016 2.313 1.292 -0.396 RESID 81 (G): 1.340 ----- -2.350 1.040 ----- 0.419 RESID 82 (Q): ----- ----- 1.705 -0.254 0.567 ----- RESID 83 (R): -2.131 0.124 -0.971 -0.012 -0.377 -1.049 RESID 84 (E): -0.070 -0.249 -0.229 1.849 0.328 -0.294 RESID 85 (A): -0.270 0.033 0.253 0.263 -0.223 0.315 RESID 86 (F): 0.213 0.051 -0.385 0.681 1.258 -1.231 RESID 87 (L): -2.786 0.062 0.297 -0.939 0.644 -1.046 RESID 88 (S): -0.742 -0.058 -1.080 0.392 ----- -0.228 RESID 89 (E): -1.964 -0.047 -0.104 -0.172 -0.242 -0.464 RESID 90 (I): 0.468 -0.351 -1.225 0.322 -0.452 -1.349 RESID 91 (I): -2.552 -0.470 -0.367 2.560 0.441 -0.468 RESID 92 (K): -2.468 -0.019 -1.021 -0.761 0.362 -0.644 RESID 93 (S): -0.672 0.148 -0.170 -1.776 2.215 -0.149 RESID 94 (D): -6.716 0.142 1.190 1.813 2.047 -0.140 RESID 95 (G): -0.242 ----- 0.162 -1.369 ----- 1.183 RESID 97 (F): ----- 0.579 0.018 0.231 0.404 ----- RESID 98 (T): 0.239 0.459 2.196 0.680 0.032 1.118 RESID 99 (I): -2.457 0.401 -0.598 -3.143 -0.853 1.197 RESID 100 (L): 1.397 0.026 2.002 0.146 -1.001 -0.819 RESID 101 (Q): 1.791 0.094 ----- 1.159 3.531 0.216 RESID 102 (L): ----- ----- -0.300 0.531 -0.382 ----- RESID 103 (V): 0.786 -0.328 -0.651 -0.085 1.302 -0.009 RESID 104 (G): 0.992 ----- -1.311 0.784 ----- -0.445 RESID 105 (Y): -1.923 -0.583 -0.784 4.056 -0.462 0.056 RESID 106 (L): -1.189 -0.128 -0.323 0.549 1.018 -0.906 RESID 107 (R): -2.000 -0.288 0.842 0.247 1.399 0.306 RESID 108 (V): 0.820 -0.218 0.249 1.699 -0.750 0.279 RESID 109 (V): -7.531 0.667 -2.731 -3.302 -0.675 -0.346 RESID 110 (D): 3.097 0.310 -0.723 1.622 3.800 -1.115 RESID 111 (T): -10.053 1.040 -1.572 -4.785 1.274 -1.623 RESID 112 (D): -3.905 -0.426 0.837 0.401 -1.443 0.824 RESID 113 (L): 2.781 -0.030 3.394 -0.600 -0.777 1.971 RESID 114 (L): -1.576 -0.021 1.302 -0.067 -0.609 0.354 RESID 115 (L): 1.100 -0.317 -2.146 1.216 2.524 0.346 RESID 116 (K): -3.472 -0.151 0.584 0.356 -0.558 -0.257 RESID 117 (V): -0.182 -0.366 -0.370 1.672 0.103 -0.049 RESID 118 (D): 5.037 -0.210 0.489 0.825 0.700 0.451 RESID 119 (S): 2.509 -0.176 0.806 0.250 0.253 -0.233 RESID 120 (T): 0.749 0.081 1.039 -0.188 -0.263 -0.086 RESID 121 (K): -0.553 -0.024 -0.091 0.585 2.299 -1.174 RESID 122 (V): -0.341 -0.387 2.385 2.713 0.774 -0.371 RESID 123 (D): 1.628 0.108 0.197 -0.253 1.051 0.325 RESID 124 (E): 0.437 -0.160 0.768 1.181 0.578 0.134 RESID 125 (A): -2.557 -0.349 -0.679 0.350 1.699 -0.036 RESID 126 (G): 0.768 ----- -0.249 0.567 ----- -0.356 RESID 127 (K): -0.931 -0.271 1.632 1.159 0.525 -0.051 RESID 128 (K): -1.609 -0.010 0.959 -0.032 0.204 -0.738 RESID 129 (V): 0.843 -0.355 -0.730 0.376 0.308 -0.160 RESID 130 (K): -0.193 -0.216 -0.114 0.295 1.481 0.495 RESID 131 (A): -2.852 0.181 1.161 0.045 0.328 -0.322 RESID 132 (Y): 0.144 0.293 -1.105 0.279 0.196 -0.159 RESID 133 (L): -2.457 0.300 -0.141 -0.327 -1.312 -0.414 RESID 134 (E): 0.398 -0.310 1.457 1.095 0.209 -0.231 RESID 135 (K): 1.341 -0.133 0.506 0.804 -0.311 0.119 RESID 136 (I): -1.429 0.241 -0.511 0.649 -0.626 -0.273 RESID 137 (G): -1.196 ----- 0.364 0.990 ----- -0.107 RESID 138 (I): 2.956 -0.190 -0.812 0.512 -1.072 0.256 RESID 139 (R): -2.504 0.100 -0.227 -0.866 1.772 -0.375 RESID 140 (G): -6.217 ----- -0.803 1.044 ----- -0.511 RESID 141 (D): ----- 0.016 -0.997 0.256 -0.377 ----- RESID 142 (S): -0.359 -0.015 0.379 -1.446 1.785 -0.034 RESID 143 (V): 2.310 -0.037 -1.305 0.968 -0.376 0.709 RESID 144 (E): -1.007 -0.500 -2.027 3.408 0.031 0.813 RESID 145 (A): -2.448 -0.038 0.832 0.341 1.391 -0.349 RESID 146 (A): -1.937 0.071 -0.061 0.165 0.018 0.090 RESID 147 (L): 1.938 -0.256 0.622 0.625 1.235 0.205 RESID 148 (D): 1.605 0.263 0.670 0.371 -0.048 0.270 RESID 149 (N): 0.509 0.122 0.349 -0.173 0.165 0.045 RESID 150 (L): -0.573 0.226 -1.284 0.854 0.064 0.023 RESID 151 (M): -2.526 0.308 1.046 -1.529 -1.010 0.400 RESID 152 (I): 0.478 0.179 0.291 0.184 1.066 -0.167 RESID 153 (K): 0.315 0.087 0.260 1.770 1.497 -0.431 RESID 154 (V): -1.120 -0.070 0.363 0.727 1.124 0.422 RESID 155 (Y): -0.214 0.138 0.514 1.109 0.467 -0.030 RESID 156 (E): -0.708 0.224 0.818 -0.557 0.750 -0.044 RESID 157 (I): 1.939 0.129 -0.408 0.009 0.756 -0.144 RESID 158 (T): -0.434 0.085 -0.423 -1.201 0.615 -0.169 RESID 159 (K): -0.583 -0.013 -0.032 0.168 -0.201 -0.437 RESID 160 (G): -3.191 ----- 0.070 0.260 ----- 0.154 RESID 161 (T): -2.044 -0.326 0.695 1.392 -1.926 -0.093 RESID 162 (V): 5.343 -0.329 1.727 1.968 0.763 -0.361 RESID 163 (E): 4.983 0.193 1.637 -0.083 0.245 0.807 RESID 164 (S): -3.035 -0.181 0.522 0.024 0.136 -0.303 RESID 165 (S): ----- ----- 0.524 -1.246 -0.222 ----- RESID 166 (A): 4.002 -0.139 1.355 0.724 -1.140 0.683 RESID 167 (Q): -4.508 0.156 -0.576 -0.395 0.262 -0.387 RESID 168 (G): 0.714 ----- 0.749 0.166 ----- 0.068 RESID 169 (T): -0.824 -0.141 1.196 1.693 0.820 -0.115 RESID 170 (D): -1.732 -0.023 0.646 1.693 1.211 -0.354 RESID 171 (S): -2.391 0.013 -0.537 0.276 0.566 0.222 RESID 172 (E): 0.321 0.100 0.580 -0.572 -0.144 -0.044 RESID 173 (E): 0.212 -0.037 0.641 0.558 1.180 -0.053 RESID 174 (L): 2.042 0.082 -0.428 0.246 -0.057 0.262 RESID 175 (K): -0.295 -0.237 -0.722 1.834 0.510 -0.319 RESID 176 (T): -3.237 -0.225 0.294 0.142 0.931 -0.338 RESID 177 (L): 1.468 -0.317 -0.075 -0.311 0.729 -0.578 RESID 178 (L): -1.192 -0.000 0.532 1.087 1.071 0.246 RESID 179 (L): -3.901 -0.155 0.681 0.252 0.954 -0.329 RESID 180 (K): 2.319 0.121 -0.269 -0.636 -0.371 -0.625 RESID 181 (F): -0.839 0.535 0.615 -3.340 -0.445 0.451 RESID 182 (S): -1.133 -0.177 -0.002 -0.144 0.799 -0.162 RESID 183 (E): -1.756 0.165 1.475 0.032 0.279 -0.365 RESID 184 (D): 1.174 0.149 1.309 0.058 0.102 0.544 RESID 185 (L): 0.138 0.178 0.468 -0.038 1.148 -0.006 RESID 186 (K): 0.781 0.347 -0.108 -0.208 0.101 -0.074 RESID 187 (A): -1.275 -0.079 0.426 0.205 0.189 -0.031 RESID 188 (E): 0.710 0.302 -0.304 -0.014 1.218 -0.651 RESID 189 (Q): 0.181 0.340 0.963 2.719 1.257 0.189 RESID 190 (E): -2.910 0.252 -0.568 -0.515 0.943 -0.106 RESID 191 (L): -1.966 0.111 -0.799 -0.980 0.732 -0.461 RESID 192 (H): -1.713 0.556 -1.702 -2.002 1.056 -0.716 RESID 193 (S): 0.681 0.212 ----- -1.676 1.576 0.196 RESID 194 (E): ----- ----- -1.912 -1.372 0.285 ----- RESID 195 (A): 0.142 0.092 -0.808 -1.126 0.545 -0.232 RESID 196 (K): 2.633 -0.196 1.447 2.271 -0.349 -0.116 RESID 197 (G): 0.707 ----- -0.033 1.022 ----- 0.666 RESID 198 (G): -1.383 ----- -0.387 -0.877 ----- -0.607 RESID 199 (E): -0.387 -0.037 -0.114 1.109 1.637 -0.061 RESID 200 (A): -0.284 0.045 0.757 0.347 0.045 0.714 RESID 201 (L): -0.476 0.177 0.793 -0.566 0.303 -0.842 RESID 202 (L): 1.151 0.001 0.497 0.979 0.319 -0.051 RESID 203 (S): -2.428 0.126 0.538 -0.154 0.129 -0.211 RESID 204 (S): -1.366 -0.122 1.212 -0.197 0.513 -0.280 RESID 205 (M): 0.474 0.078 -0.834 0.661 0.912 -0.398 RESID 206 (K): 2.487 -0.133 -0.420 0.254 -0.126 0.427 RESID 207 (T): 0.059 0.026 -0.423 0.414 0.745 -0.169 RESID 208 (Q): 1.100 -0.045 0.053 0.638 0.730 -0.770 RESID 209 (H): 2.777 -0.502 -1.005 1.566 -1.144 0.577 RESID 210 (D): 0.827 -0.047 1.159 0.316 -0.436 0.514 RESID 211 (E): -2.220 -0.041 0.177 0.004 0.107 -0.230 RESID 212 (L): 3.007 -0.003 0.013 0.081 0.999 0.039 RESID 213 (L): -0.031 0.429 0.342 0.985 0.026 0.061 RESID 214 (K): -2.816 -0.146 1.301 1.330 0.419 -0.756 RESID 215 (K): 1.168 0.034 1.158 0.579 0.450 -0.063 RESID 216 (F): -0.317 -0.155 0.744 0.790 1.213 -0.294 RESID 217 (A): -0.895 -0.168 -0.364 0.859 -1.130 -0.188 RESID 218 (A): -2.276 -0.048 0.392 -0.484 -0.383 -0.483 RESID 219 (L): -1.115 -0.349 0.797 2.083 -1.328 -0.701 RESID 220 (T): -3.955 -0.170 0.157 -0.288 1.845 -0.218 RESID 221 (P): ----- 0.104 -0.042 0.504 1.808 ----- RESID 222 (T): 0.927 -0.103 0.165 2.476 1.932 0.198 RESID 223 (F): -0.861 0.319 -2.535 -0.612 1.210 1.389 RESID 224 (L): 2.220 0.366 -2.573 -0.178 3.836 0.157 RESID 225 (T): 0.012 0.256 1.046 -1.057 3.122 0.986 RESID 226 (S): -3.621 ----- 1.629 -0.815 2.618 0.187 RESID 227 (E): -1.582 0.169 0.053 0.446 0.169 -0.680 RESID 228 (D): -3.226 0.122 -0.587 0.414 2.410 -0.824 RESID 229 (I): -7.349 0.213 -4.593 -1.498 0.740 -0.563 RESID 230 (S): -1.927 0.328 2.066 -0.416 3.602 -0.900 RESID 231 (G): ----- ----- -0.136 0.896 ----- ----- RESID 232 (Y): -4.269 -0.050 -1.661 -0.443 0.288 0.241 RESID 233 (L): -1.552 -0.139 -1.360 1.549 0.470 -0.063 RESID 234 (T): 1.306 0.527 -0.631 -0.814 1.383 0.153 RESID 235 (V): 1.888 -0.142 -1.121 1.259 3.957 -0.259 RESID 236 (P): ----- -0.341 -1.884 1.214 -0.550 ----- RESID 237 (E): -5.101 0.255 -1.668 -1.527 2.588 -0.376 RESID 238 (Y): -1.768 -0.310 0.823 2.532 -0.847 -0.362 RESID 239 (G): -0.629 ----- -0.039 1.139 ----- -0.201 RESID 240 (A): -1.710 -0.633 -2.845 0.887 0.901 -0.871 RESID 241 (P): ----- 0.821 1.497 -0.642 1.804 ----- RESID 242 (M): -10.784 0.031 -1.765 0.743 0.334 0.278 RESID 243 (N): -6.678 0.359 -0.915 0.769 0.696 -0.662 RESID 244 (A): 4.583 ----- 2.896 0.528 0.493 4.050 RESID 245 (A): 3.922 -0.153 0.956 0.533 -0.195 1.893 RESID 246 (K): 0.636 -0.309 2.226 1.185 -0.870 0.600 RESID 247 (W): -0.537 0.205 -1.676 -0.270 -0.162 0.071 RESID 248 (A): -1.323 0.701 2.530 -1.108 0.621 -0.644 RESID 249 (K): -3.370 -0.006 0.388 -0.898 -0.037 -0.904 RESID 250 (V): 5.945 -0.497 0.092 1.221 -0.313 -1.209 RESID 251 (E): -0.117 -0.709 0.579 1.308 -0.645 -0.453 RESID 252 (G): -3.945 ----- 0.281 0.295 ----- -0.369 RESID 253 (M): 1.185 0.165 0.933 -0.151 1.311 -0.048 RESID 254 (I): 0.281 -0.086 -0.839 0.811 0.598 -0.362 RESID 255 (H): 0.792 -0.206 -0.793 0.551 1.806 0.027 RESID 256 (G): -3.899 ----- 0.562 0.188 ----- -0.115 RESID 257 (K): -1.249 -0.071 -0.189 -0.154 -0.459 -0.534 RESID 258 (L): 0.259 -0.032 0.142 0.686 1.123 -0.185 RESID 259 (E): -0.372 0.270 -0.489 -1.280 -0.268 -0.423 RESID 260 (S): -2.447 0.018 -1.262 -0.555 1.270 -0.517 RESID 261 (S): ----- ----- -0.614 -0.573 0.258 ----- RESID 262 (E): 0.715 -0.014 -0.186 -0.003 -0.286 0.022 RESID 263 (V): -2.225 -0.189 0.552 1.718 -0.744 -0.199 RESID 264 (P): ----- 0.057 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.745 -1.183 0.292 ----- RESID 267 (L): -0.890 0.091 0.225 1.568 0.694 0.313 RESID 268 (K): -3.075 -0.161 -0.184 1.974 -0.214 -0.382 RESID 269 (A): -0.958 0.121 1.210 0.205 0.317 -0.130 RESID 270 (L): 0.540 -0.048 -0.270 0.450 1.283 -0.212 RESID 271 (V): 1.943 -0.176 -0.365 1.645 1.154 0.216 RESID 272 (A): -0.320 -0.098 -1.143 0.733 0.353 0.069 RESID 273 (E): -1.788 -0.071 -0.320 1.034 0.340 -0.530 RESID 274 (L): -1.690 -0.037 -0.024 0.900 1.712 0.123 RESID 275 (I): -2.682 0.027 0.942 -0.149 1.089 0.053 RESID 276 (E): -1.337 0.036 -0.680 0.446 0.740 -0.105 RESID 277 (L): 1.818 0.044 -0.038 0.302 1.959 0.024 RESID 278 (R): -2.625 -0.496 0.423 2.490 1.685 -0.051 RESID 279 (A): -3.585 -0.081 1.666 0.557 -1.315 -0.334 RESID 280 (Q): 1.684 0.078 0.872 0.663 0.381 0.061 RESID 281 (M): -0.038 -0.433 -0.810 2.345 1.373 -0.168 RESID 282 (M): -3.991 -0.386 -0.292 1.004 1.229 -0.311 RESID 283 (A): -3.026 -0.112 1.191 -0.755 -0.322 -0.596 RESID 284 (L): 1.994 -0.087 -1.509 0.546 0.411 -0.578 RESID 285 (L): -5.331 -0.319 0.025 -0.641 1.544 -1.548 RESID 286 (Y): -4.329 -0.037 0.123 -0.838 2.650 -0.785 RESID 287 (G): -2.175 ----- ----- 1.411 ----- 0.182 RESID 289 (I): ----- -0.301 ----- 0.550 0.256 ----- RESID 290 (G): ----- ----- ----- 1.190 ----- ----- DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 203 Average Difference: 0.772 +/- 2.521 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 222 Average Difference: 0.018 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 212 Average Difference: -0.048 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 217 Average Difference: -0.323 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 199 Average Difference: -0.588 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 203 Average Difference: 0.109 +/- 0.602 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 123.802 2.798 RESID 70 (K): HA 4.360 4.360 4.872 -0.512 RESID 70 (K): C 176.000 176.000 174.628 1.372 RESID 70 (K): CA 56.450 56.450 55.671 0.779 RESID 70 (K): CB 33.850 33.850 34.983 -1.133 RESID 70 (K): H 8.530 8.530 8.283 0.247 RESID 71 (T): N 111.030 111.030 114.439 -3.409 RESID 71 (T): HA 4.400 4.400 4.395 0.005 RESID 71 (T): C 175.650 175.650 174.610 1.040 RESID 71 (T): CA 60.610 60.610 61.367 -0.757 RESID 71 (T): CB 71.520 71.520 69.647 1.873 RESID 71 (T): H 7.390 7.390 8.100 -0.710 RESID 72 (L): N 121.560 121.560 121.993 -0.433 RESID 72 (L): C 177.870 177.870 178.284 -0.414 RESID 72 (L): CA 58.480 58.480 59.148 -0.668 RESID 72 (L): CB 42.180 42.180 41.767 0.413 RESID 72 (L): H 8.980 8.980 8.576 0.404 RESID 73 (D): N 115.530 115.530 117.724 -2.194 RESID 73 (D): HA 4.330 4.330 4.336 -0.006 RESID 73 (D): C 179.290 179.290 178.464 0.826 RESID 73 (D): CA 57.840 57.840 57.255 0.585 RESID 73 (D): CB 40.830 40.830 40.532 0.298 RESID 73 (D): H 8.270 8.270 8.705 -0.435 RESID 74 (V): N 122.330 122.330 118.867 3.463 RESID 74 (V): HA 3.740 3.740 3.633 0.107 RESID 74 (V): C 178.970 178.970 177.928 1.042 RESID 74 (V): CA 66.360 66.360 65.681 0.679 RESID 74 (V): CB 31.950 31.950 31.812 0.138 RESID 74 (V): H 7.400 7.400 7.144 0.256 RESID 75 (L): N 121.360 121.360 120.636 0.724 RESID 75 (L): HA 4.030 4.030 3.909 0.121 RESID 75 (L): C 179.240 179.240 179.155 0.085 RESID 75 (L): CA 58.230 58.230 58.429 -0.199 RESID 75 (L): CB 42.890 42.890 41.329 1.561 RESID 75 (L): H 8.300 8.300 8.585 -0.285 RESID 76 (R): N 117.230 117.230 118.120 -0.890 RESID 76 (R): HA 3.920 3.920 4.108 -0.188 RESID 76 (R): C 178.290 178.290 179.198 -0.908 RESID 76 (R): CA 60.770 60.770 59.475 1.295 RESID 76 (R): CB 30.210 30.210 29.810 0.400 RESID 76 (R): H 8.520 8.520 8.841 -0.321 RESID 77 (G): N 104.570 104.570 108.583 -4.013 RESID 77 (G): C 176.180 176.180 176.116 0.064 RESID 77 (G): CA 47.170 47.170 46.814 0.356 RESID 77 (G): H 7.620 7.620 8.500 -0.880 RESID 78 (E): N 120.270 120.270 123.140 -2.870 RESID 78 (E): HA 4.270 4.270 4.163 0.107 RESID 78 (E): C 179.030 179.030 179.197 -0.167 RESID 78 (E): CA 58.870 58.870 58.864 0.006 RESID 78 (E): CB 31.400 31.400 29.244 2.156 RESID 78 (E): H 8.100 8.100 8.330 -0.230 RESID 79 (L): N 116.000 116.000 120.379 -4.379 RESID 79 (L): HA 4.510 4.510 3.954 0.556 RESID 79 (L): C 179.630 179.630 178.890 0.740 RESID 79 (L): CA 56.690 56.690 58.019 -1.329 RESID 79 (L): CB 44.800 44.800 41.508 3.292 RESID 79 (L): H 8.230 8.230 8.479 -0.249 RESID 80 (R): N 120.020 120.020 119.684 0.336 RESID 80 (R): HA 3.750 3.750 3.876 -0.126 RESID 80 (R): C 178.490 178.490 178.644 -0.154 RESID 80 (R): CA 62.000 62.000 59.855 2.146 RESID 80 (R): CB 31.240 31.240 29.971 1.269 RESID 80 (R): H 8.210 8.210 8.285 -0.075 RESID 81 (G): N 108.090 108.090 107.112 0.978 RESID 81 (G): C 173.540 173.540 176.590 -3.050 RESID 81 (G): CA 48.000 48.000 47.181 0.819 RESID 81 (G): H 8.890 8.890 8.679 0.211 RESID 82 (Q): C 179.540 179.540 178.520 1.020 RESID 82 (Q): CA 58.710 58.710 58.657 0.053 RESID 82 (Q): CB 29.100 29.100 28.136 0.964 RESID 83 (R): N 118.220 118.220 120.982 -2.762 RESID 83 (R): HA 3.950 3.950 3.936 0.014 RESID 83 (R): C 177.710 177.710 178.470 -0.760 RESID 83 (R): CA 59.900 59.900 60.343 -0.443 RESID 83 (R): CB 29.650 29.650 30.163 -0.513 RESID 83 (R): H 7.320 7.320 8.554 -1.234 RESID 84 (E): N 118.810 118.810 118.858 -0.048 RESID 84 (E): HA 3.850 3.850 4.103 -0.253 RESID 84 (E): C 178.750 178.750 178.933 -0.183 RESID 84 (E): CA 61.010 61.010 59.465 1.545 RESID 84 (E): CB 29.410 29.410 29.641 -0.231 RESID 84 (E): H 8.450 8.450 8.458 -0.008 RESID 85 (A): N 122.790 122.790 122.590 0.200 RESID 85 (A): HA 4.190 4.190 4.113 0.077 RESID 85 (A): C 180.360 180.360 179.282 1.078 RESID 85 (A): CA 55.460 55.460 55.247 0.213 RESID 85 (A): CB 18.080 18.080 18.480 -0.400 RESID 85 (A): H 8.420 8.420 8.371 0.049 RESID 86 (F): N 119.400 119.400 120.594 -1.194 RESID 86 (F): HA 4.290 4.290 4.172 0.118 RESID 86 (F): C 177.560 177.560 177.637 -0.077 RESID 86 (F): CA 61.640 61.640 61.813 -0.173 RESID 86 (F): CB 39.640 39.640 39.287 0.353 RESID 86 (F): H 7.490 7.490 8.372 -0.882 RESID 87 (L): N 117.470 117.470 120.182 -2.712 RESID 87 (L): HA 4.070 4.070 3.829 0.241 RESID 87 (L): C 178.880 178.880 178.306 0.574 RESID 87 (L): CA 57.960 57.960 58.819 -0.859 RESID 87 (L): CB 42.100 42.100 41.938 0.162 RESID 87 (L): H 8.010 8.010 9.061 -1.051 RESID 88 (S): N 113.770 113.770 114.628 -0.858 RESID 88 (S): HA 4.070 4.070 4.073 -0.003 RESID 88 (S): C 175.680 175.680 176.942 -1.262 RESID 88 (S): CA 63.070 63.070 62.317 0.753 RESID 88 (S): H 8.100 8.100 8.273 -0.173 RESID 89 (E): N 120.570 120.570 120.882 -0.312 RESID 89 (E): HA 3.970 3.970 4.086 -0.116 RESID 89 (E): C 178.940 178.940 179.287 -0.347 RESID 89 (E): CA 59.260 59.260 58.708 0.552 RESID 89 (E): CB 29.330 29.330 29.043 0.287 RESID 89 (E): H 7.400 7.400 7.928 -0.528 RESID 90 (I): N 119.350 119.350 120.381 -1.031 RESID 90 (I): HA 3.690 3.690 3.798 -0.108 RESID 90 (I): C 177.230 177.230 178.396 -1.166 RESID 90 (I): CA 63.470 63.470 62.991 0.479 RESID 90 (I): CB 36.390 36.390 36.638 -0.248 RESID 90 (I): H 7.250 7.250 8.180 -0.930 RESID 91 (I): N 116.350 116.350 119.529 -3.179 RESID 91 (I): HA 3.400 3.400 3.780 -0.380 RESID 91 (I): C 176.690 176.690 177.388 -0.698 RESID 91 (I): CA 65.730 65.730 63.249 2.481 RESID 91 (I): CB 38.770 38.770 38.435 0.335 RESID 91 (I): H 7.860 7.860 8.377 -0.517 RESID 92 (K): N 116.000 116.000 118.872 -2.872 RESID 92 (K): HA 4.140 4.140 4.134 0.006 RESID 92 (K): C 176.270 176.270 177.764 -1.494 RESID 92 (K): CA 57.480 57.480 57.605 -0.125 RESID 92 (K): CB 33.300 33.300 32.009 1.291 RESID 92 (K): H 7.170 7.170 8.066 -0.896 RESID 93 (S): N 114.650 114.650 114.144 0.506 RESID 93 (S): HA 4.550 4.550 4.359 0.191 RESID 93 (S): C 173.370 173.370 173.461 -0.091 RESID 93 (S): CA 57.240 57.240 58.930 -1.690 RESID 93 (S): CB 65.650 65.650 64.339 1.311 RESID 93 (S): H 7.730 7.730 8.040 -0.310 RESID 94 (D): N 121.230 121.230 114.764 6.466 RESID 94 (D): HA 4.930 4.930 4.688 0.242 RESID 94 (D): C 176.560 176.560 175.766 0.794 RESID 94 (D): CA 54.510 54.510 54.326 0.184 RESID 94 (D): CB 42.650 42.650 41.742 0.908 RESID 94 (D): H 8.280 8.280 8.269 0.011 RESID 95 (G): N 109.310 109.310 108.634 0.676 RESID 95 (G): C 171.080 171.080 172.251 -1.171 RESID 95 (G): CA 42.770 42.770 43.810 -1.040 RESID 95 (G): H 8.160 8.160 7.705 0.455 RESID 97 (F): HA 5.140 5.140 4.718 0.422 RESID 97 (F): C 175.230 175.230 174.886 0.344 RESID 97 (F): CA 56.490 56.490 55.940 0.550 RESID 97 (F): CB 41.620 41.620 43.138 -1.518 RESID 98 (T): N 112.600 112.600 113.061 -0.461 RESID 98 (T): HA 4.570 4.570 4.442 0.128 RESID 98 (T): C 176.690 176.690 174.167 2.523 RESID 98 (T): CA 60.290 60.290 60.576 -0.286 RESID 98 (T): CB 71.600 71.600 71.959 -0.359 RESID 98 (T): H 8.990 8.990 8.775 0.215 RESID 99 (I): N 119.240 119.240 124.540 -5.300 RESID 99 (I): HA 3.820 3.820 3.544 0.276 RESID 99 (I): C 176.090 176.090 176.350 -0.260 RESID 99 (I): CA 60.140 60.140 63.979 -3.839 RESID 99 (I): CB 36.950 36.950 37.823 -0.873 RESID 99 (I): H 9.230 9.230 8.052 1.178 RESID 100 (L): N 119.660 119.660 120.429 -0.769 RESID 100 (L): HA 4.030 4.030 3.923 0.107 RESID 100 (L): C 181.050 181.050 178.544 2.506 RESID 100 (L): CA 57.560 57.560 58.411 -0.851 RESID 100 (L): CB 40.120 40.120 40.776 -0.656 RESID 100 (L): H 7.310 7.310 8.251 -0.941 RESID 101 (Q): N 121.450 121.450 118.333 3.117 RESID 101 (Q): HA 4.250 4.250 4.195 0.055 RESID 101 (Q): CA 59.700 59.700 59.090 0.610 RESID 101 (Q): CB 31.790 31.790 28.216 3.574 RESID 101 (Q): H 7.790 7.790 8.068 -0.278 RESID 102 (L): C 178.590 178.590 179.216 -0.626 RESID 102 (L): CA 58.630 58.630 58.011 0.619 RESID 102 (L): CB 41.310 41.310 41.479 -0.169 RESID 103 (V): N 118.520 118.520 118.510 0.010 RESID 103 (V): HA 3.420 3.420 3.631 -0.211 RESID 103 (V): C 177.930 177.930 178.205 -0.275 RESID 103 (V): CA 66.040 66.040 66.566 -0.526 RESID 103 (V): CB 31.630 31.630 30.562 1.068 RESID 103 (V): H 8.670 8.670 8.298 0.372 RESID 104 (G): N 109.430 109.430 108.955 0.475 RESID 104 (G): C 174.600 174.600 175.603 -1.003 RESID 104 (G): CA 48.040 48.040 47.266 0.774 RESID 104 (G): H 7.880 7.880 8.153 -0.273 RESID 105 (Y): N 122.270 122.270 124.148 -1.878 RESID 105 (Y): HA 3.880 3.880 4.473 -0.593 RESID 105 (Y): C 176.310 176.310 177.084 -0.774 RESID 105 (Y): CA 64.100 64.100 60.082 4.018 RESID 105 (Y): CB 38.370 38.370 38.618 -0.249 RESID 105 (Y): H 8.170 8.170 8.263 -0.093 RESID 106 (L): N 120.100 120.100 120.739 -0.639 RESID 106 (L): HA 3.740 3.740 3.714 0.026 RESID 106 (L): C 178.280 178.280 178.499 -0.219 RESID 106 (L): CA 58.630 58.630 58.147 0.483 RESID 106 (L): CB 42.730 42.730 41.763 0.967 RESID 106 (L): H 7.610 7.610 8.412 -0.802 RESID 107 (R): N 116.670 116.670 119.083 -2.413 RESID 107 (R): HA 3.680 3.680 4.012 -0.332 RESID 107 (R): C 179.480 179.480 178.457 1.023 RESID 107 (R): CA 59.580 59.580 58.095 1.485 RESID 107 (R): CB 31.240 31.240 29.225 2.015 RESID 107 (R): H 8.240 8.240 7.963 0.277 RESID 108 (V): N 121.970 121.970 120.124 1.846 RESID 108 (V): HA 3.400 3.400 3.617 -0.217 RESID 108 (V): C 178.440 178.440 177.723 0.717 RESID 108 (V): CA 67.950 67.950 67.507 0.442 RESID 108 (V): CB 30.440 30.440 31.676 -1.236 RESID 108 (V): H 8.200 8.200 7.944 0.256 RESID 109 (V): N 108.940 108.940 115.916 -6.976 RESID 109 (V): HA 4.240 4.240 3.893 0.347 RESID 109 (V): C 175.070 175.070 177.662 -2.592 RESID 109 (V): CA 62.590 62.590 65.229 -2.639 RESID 109 (V): CB 29.650 29.650 30.834 -1.184 RESID 109 (V): H 7.760 7.760 7.974 -0.214 RESID 110 (D): N 124.670 124.670 120.534 4.136 RESID 110 (D): HA 4.620 4.620 4.209 0.411 RESID 110 (D): C 177.310 177.310 178.024 -0.714 RESID 110 (D): CA 59.980 59.980 58.192 1.788 RESID 110 (D): CB 44.950 44.950 40.775 4.176 RESID 110 (D): H 7.360 7.360 8.051 -0.691 RESID 111 (T): N 102.340 102.340 114.138 -11.798 RESID 111 (T): HA 5.100 5.100 4.101 0.999 RESID 111 (T): C 174.940 174.940 176.568 -1.628 RESID 111 (T): CA 60.650 60.650 65.656 -5.006 RESID 111 (T): CB 69.610 69.610 68.637 0.973 RESID 111 (T): H 6.380 6.380 7.750 -1.370 RESID 112 (D): N 119.750 119.750 122.379 -2.629 RESID 112 (D): HA 3.860 3.860 4.309 -0.449 RESID 112 (D): C 178.850 178.850 178.332 0.518 RESID 112 (D): CA 58.230 58.230 57.575 0.655 RESID 112 (D): CB 39.400 39.400 40.254 -0.854 RESID 112 (D): H 9.050 9.050 8.254 0.796 RESID 113 (L): N 123.910 123.910 121.000 2.910 RESID 113 (L): HA 3.810 3.810 3.863 -0.053 RESID 113 (L): C 182.040 182.040 178.453 3.587 RESID 113 (L): CA 57.320 57.320 58.125 -0.805 RESID 113 (L): CB 40.750 40.750 41.696 -0.946 RESID 113 (L): H 9.710 9.710 7.793 1.917 RESID 114 (L): N 117.640 117.640 113.865 3.775 RESID 114 (L): HA 4.110 4.110 4.251 -0.141 RESID 114 (L): C 179.540 179.540 178.343 1.197 RESID 114 (L): CA 57.560 57.560 57.313 0.247 RESID 114 (L): CB 41.470 41.470 41.758 -0.288 RESID 114 (L): H 8.270 8.270 7.231 1.039 RESID 115 (L): N 116.520 116.520 116.857 -0.337 RESID 115 (L): HA 4.140 4.140 4.363 -0.223 RESID 115 (L): C 173.850 173.850 176.942 -3.092 RESID 115 (L): CA 55.420 55.420 55.213 0.207 RESID 115 (L): CB 44.720 44.720 41.462 3.258 RESID 115 (L): H 8.160 8.160 7.909 0.251 RESID 116 (K): N 114.710 114.710 116.010 -1.300 RESID 116 (K): HA 3.810 3.810 3.987 -0.177 RESID 116 (K): C 176.510 176.510 176.174 0.336 RESID 116 (K): CA 57.200 57.200 56.788 0.412 RESID 116 (K): CB 29.020 29.020 29.461 -0.441 RESID 116 (K): H 7.580 7.580 7.738 -0.158 RESID 117 (V): N 119.050 119.050 115.750 3.300 RESID 117 (V): HA 3.610 3.610 4.230 -0.620 RESID 117 (V): C 175.860 175.860 176.037 -0.177 RESID 117 (V): CA 63.510 63.510 61.041 2.469 RESID 117 (V): CB 32.350 32.350 33.222 -0.872 RESID 117 (V): H 7.980 7.980 7.798 0.182 RESID 118 (D): N 126.900 126.900 122.298 4.602 RESID 118 (D): HA 4.250 4.250 4.478 -0.228 RESID 118 (D): C 177.700 177.700 177.124 0.576 RESID 118 (D): CA 56.050 56.050 56.094 -0.044 RESID 118 (D): CB 42.580 42.580 40.526 2.054 RESID 118 (D): H 8.930 8.930 8.694 0.236 RESID 119 (S): N 124.790 124.790 119.559 5.231 RESID 119 (S): HA 4.070 4.070 4.188 -0.118 RESID 119 (S): C 177.220 177.220 176.171 1.049 RESID 119 (S): CA 61.640 61.640 61.740 -0.100 RESID 119 (S): CB 63.510 63.510 63.086 0.424 RESID 119 (S): H 8.560 8.560 8.765 -0.205 RESID 120 (T): N 119.880 119.880 113.063 6.817 RESID 120 (T): HA 4.190 4.190 4.142 0.048 RESID 120 (T): C 177.120 177.120 176.124 0.996 RESID 120 (T): CA 66.280 66.280 65.155 1.125 RESID 120 (T): CB 68.420 68.420 68.357 0.063 RESID 120 (T): H 8.310 8.310 8.127 0.183 RESID 121 (K): N 122.270 122.270 121.785 0.485 RESID 121 (K): HA 4.120 4.120 4.273 -0.153 RESID 121 (K): C 178.970 178.970 178.594 0.376 RESID 121 (K): CA 59.580 59.580 58.764 0.816 RESID 121 (K): CB 34.250 34.250 31.576 2.674 RESID 121 (K): H 7.700 7.700 7.942 -0.242 RESID 122 (V): N 120.070 120.070 121.922 -1.852 RESID 122 (V): HA 3.430 3.430 3.838 -0.408 RESID 122 (V): C 179.860 179.860 177.265 2.595 RESID 122 (V): CA 68.580 68.580 65.850 2.730 RESID 122 (V): CB 32.820 32.820 31.468 1.352 RESID 122 (V): H 7.890 7.890 8.363 -0.473 RESID 123 (D): N 122.270 122.270 119.783 2.487 RESID 123 (D): HA 4.470 4.470 4.279 0.191 RESID 123 (D): C 178.630 178.630 178.513 0.117 RESID 123 (D): CA 57.800 57.800 58.285 -0.485 RESID 123 (D): CB 42.020 42.020 40.835 1.185 RESID 123 (D): H 8.270 8.270 8.053 0.217 RESID 124 (E): N 119.600 119.600 119.162 0.438 RESID 124 (E): HA 3.970 3.970 4.037 -0.067 RESID 124 (E): C 179.920 179.920 178.982 0.938 RESID 124 (E): CA 60.060 60.060 59.190 0.870 RESID 124 (E): CB 29.970 29.970 29.404 0.566 RESID 124 (E): H 8.610 8.610 8.082 0.528 RESID 125 (A): N 120.070 120.070 122.212 -2.142 RESID 125 (A): HA 3.830 3.830 4.029 -0.199 RESID 125 (A): C 178.760 178.760 179.711 -0.951 RESID 125 (A): CA 55.380 55.380 55.010 0.370 RESID 125 (A): CB 20.140 20.140 18.514 1.626 RESID 125 (A): H 8.420 8.420 8.402 0.018 RESID 126 (G): N 106.740 106.740 106.053 0.687 RESID 126 (G): C 175.740 175.740 175.978 -0.238 RESID 126 (G): CA 47.290 47.290 46.612 0.678 RESID 126 (G): H 8.200 8.200 8.679 -0.479 RESID 127 (K): N 120.920 120.920 121.704 -0.784 RESID 127 (K): HA 3.930 3.930 4.047 -0.117 RESID 127 (K): C 180.320 180.320 178.693 1.627 RESID 127 (K): CA 60.210 60.210 59.125 1.085 RESID 127 (K): CB 32.980 32.980 32.392 0.588 RESID 127 (K): H 8.000 8.000 8.244 -0.244 RESID 128 (K): N 118.400 118.400 119.736 -1.336 RESID 128 (K): HA 4.170 4.170 4.140 0.030 RESID 128 (K): C 180.030 180.030 179.031 0.999 RESID 128 (K): CA 58.750 58.750 58.635 0.115 RESID 128 (K): CB 32.270 32.270 32.020 0.250 RESID 128 (K): H 7.170 7.170 7.837 -0.667 RESID 129 (V): N 121.050 121.050 120.487 0.563 RESID 129 (V): HA 3.280 3.280 3.290 -0.010 RESID 129 (V): C 177.120 177.120 177.867 -0.747 RESID 129 (V): CA 67.350 67.350 67.110 0.240 RESID 129 (V): CB 31.630 31.630 31.315 0.315 RESID 129 (V): H 7.980 7.980 8.045 -0.065 RESID 130 (K): N 120.040 120.040 119.292 0.748 RESID 130 (K): HA 3.700 3.700 4.026 -0.326 RESID 130 (K): C 178.550 178.550 178.679 -0.129 RESID 130 (K): CA 60.330 60.330 59.372 0.958 RESID 130 (K): CB 33.770 33.770 32.281 1.489 RESID 130 (K): H 8.910 8.910 8.340 0.570 RESID 131 (A): N 119.570 119.570 123.042 -3.472 RESID 131 (A): HA 4.220 4.220 4.093 0.127 RESID 131 (A): C 180.520 180.520 179.438 1.082 RESID 131 (A): CA 55.220 55.220 55.113 0.107 RESID 131 (A): CB 18.470 18.470 17.875 0.595 RESID 131 (A): H 7.920 7.920 8.028 -0.108 RESID 132 (Y): N 120.510 120.510 120.766 -0.256 RESID 132 (Y): HA 4.460 4.460 4.185 0.275 RESID 132 (Y): C 176.510 176.510 177.920 -1.410 RESID 132 (Y): CA 61.640 61.640 61.689 -0.049 RESID 132 (Y): CB 38.690 38.690 38.678 0.012 RESID 132 (Y): H 7.930 7.930 8.216 -0.286 RESID 133 (L): N 117.290 117.290 119.752 -2.462 RESID 133 (L): HA 3.840 3.840 3.690 0.150 RESID 133 (L): C 178.610 178.610 178.965 -0.355 RESID 133 (L): CA 57.720 57.720 58.154 -0.434 RESID 133 (L): CB 40.430 40.430 41.828 -1.398 RESID 133 (L): H 8.240 8.240 8.576 -0.336 RESID 134 (E): N 119.140 119.140 117.842 1.298 RESID 134 (E): HA 3.860 3.860 4.217 -0.357 RESID 134 (E): C 180.200 180.200 179.039 1.161 RESID 134 (E): CA 59.940 59.940 58.916 1.024 RESID 134 (E): CB 29.810 29.810 29.355 0.455 RESID 134 (E): H 8.370 8.370 8.475 -0.105 RESID 135 (K): N 121.390 121.390 119.770 1.620 RESID 135 (K): HA 4.000 4.000 4.044 -0.044 RESID 135 (K): C 179.080 179.080 178.663 0.417 RESID 135 (K): CA 59.620 59.620 58.993 0.627 RESID 135 (K): CB 32.270 32.270 32.465 -0.195 RESID 135 (K): H 7.820 7.820 7.759 0.061 RESID 136 (I): N 110.310 110.310 112.233 -1.923 RESID 136 (I): HA 4.300 4.300 4.025 0.275 RESID 136 (I): C 175.520 175.520 176.295 -0.775 RESID 136 (I): CA 62.430 62.430 61.882 0.548 RESID 136 (I): CB 37.980 37.980 38.632 -0.652 RESID 136 (I): H 7.380 7.380 7.522 -0.142 RESID 137 (G): N 106.680 106.680 108.065 -1.385 RESID 137 (G): C 174.160 174.160 173.118 1.042 RESID 137 (G): CA 45.470 45.470 44.697 0.773 RESID 137 (G): H 7.470 7.470 7.809 -0.339 RESID 138 (I): N 124.310 124.310 119.945 4.365 RESID 138 (I): HA 4.200 4.200 4.476 -0.276 RESID 138 (I): C 174.190 174.190 175.571 -1.381 RESID 138 (I): CA 59.380 59.380 58.774 0.606 RESID 138 (I): CB 37.340 37.340 38.992 -1.652 RESID 138 (I): H 8.530 8.530 8.170 0.360 RESID 139 (R): N 125.490 125.490 125.973 -0.483 RESID 139 (R): HA 4.620 4.620 4.567 0.053 RESID 139 (R): C 175.750 175.750 175.895 -0.145 RESID 139 (R): CA 54.660 54.660 54.450 0.210 RESID 139 (R): CB 33.140 33.140 32.595 0.545 RESID 139 (R): H 8.240 8.240 8.568 -0.328 RESID 140 (G): N 104.750 104.750 106.175 -1.425 RESID 140 (G): C 172.920 172.920 172.992 -0.072 RESID 140 (G): CA 45.430 45.430 45.033 0.397 RESID 140 (G): H 7.900 7.900 8.137 -0.237 RESID 141 (D): HA 4.510 4.510 4.740 -0.230 RESID 141 (D): C 175.060 175.060 176.702 -1.642 RESID 141 (D): CA 56.170 56.170 55.436 0.734 RESID 141 (D): CB 40.830 40.830 42.008 -1.178 RESID 142 (S): N 110.240 110.240 113.324 -3.084 RESID 142 (S): HA 4.740 4.740 4.691 0.049 RESID 142 (S): C 175.110 175.110 175.677 -0.567 RESID 142 (S): CA 55.700 55.700 55.915 -0.215 RESID 142 (S): CB 67.390 67.390 65.097 2.293 RESID 142 (S): H 7.560 7.560 7.537 0.023 RESID 143 (V): N 122.950 122.950 121.065 1.885 RESID 143 (V): HA 3.730 3.730 3.905 -0.175 RESID 143 (V): C 176.230 176.230 177.068 -0.838 RESID 143 (V): CA 66.640 66.640 64.926 1.714 RESID 143 (V): CB 31.240 31.240 31.931 -0.691 RESID 143 (V): H 9.470 9.470 8.882 0.588 RESID 144 (E): N 121.390 121.390 121.708 -0.318 RESID 144 (E): HA 3.640 3.640 4.028 -0.388 RESID 144 (E): C 176.880 176.880 178.762 -1.882 RESID 144 (E): CA 63.310 63.310 59.551 3.759 RESID 144 (E): CB 28.070 28.070 28.996 -0.926 RESID 144 (E): H 9.640 9.640 7.870 1.770 RESID 145 (A): N 118.770 118.770 121.959 -3.189 RESID 145 (A): HA 4.260 4.260 4.265 -0.005 RESID 145 (A): C 180.350 180.350 179.517 0.833 RESID 145 (A): CA 54.780 54.780 54.577 0.203 RESID 145 (A): CB 19.190 19.190 18.023 1.167 RESID 145 (A): H 7.860 7.860 8.078 -0.218 RESID 146 (A): N 120.920 120.920 122.863 -1.943 RESID 146 (A): HA 4.140 4.140 4.050 0.090 RESID 146 (A): C 179.150 179.150 179.478 -0.328 RESID 146 (A): CA 55.260 55.260 54.906 0.354 RESID 146 (A): CB 18.790 18.790 18.496 0.294 RESID 146 (A): H 8.110 8.110 8.170 -0.060 RESID 147 (L): N 118.810 118.810 119.221 -0.411 RESID 147 (L): HA 3.880 3.880 3.998 -0.118 RESID 147 (L): C 179.080 179.080 178.802 0.278 RESID 147 (L): CA 58.390 58.390 58.194 0.196 RESID 147 (L): CB 42.260 42.260 41.311 0.949 RESID 147 (L): H 8.360 8.360 8.322 0.038 RESID 148 (D): N 121.620 121.620 119.142 2.478 RESID 148 (D): HA 4.520 4.520 4.222 0.298 RESID 148 (D): C 178.800 178.800 178.534 0.266 RESID 148 (D): CA 58.390 58.390 57.854 0.536 RESID 148 (D): CB 40.750 40.750 40.847 -0.097 RESID 148 (D): H 8.770 8.770 8.431 0.339 RESID 149 (N): N 118.630 118.630 118.511 0.119 RESID 149 (N): HA 4.570 4.570 4.489 0.081 RESID 149 (N): C 177.970 177.970 177.762 0.208 RESID 149 (N): CA 56.010 56.010 55.955 0.055 RESID 149 (N): CB 38.610 38.610 38.535 0.075 RESID 149 (N): H 7.960 7.960 8.162 -0.202 RESID 150 (L): N 120.030 120.030 118.666 1.364 RESID 150 (L): HA 4.060 4.060 4.340 -0.280 RESID 150 (L): C 177.790 177.790 179.099 -1.309 RESID 150 (L): CA 58.870 58.870 57.844 1.026 RESID 150 (L): CB 41.860 41.860 41.348 0.512 RESID 150 (L): H 8.230 8.230 8.190 0.040 RESID 151 (M): N 115.820 115.820 119.761 -3.941 RESID 151 (M): HA 4.390 4.390 4.057 0.333 RESID 151 (M): C 179.760 179.760 178.962 0.798 RESID 151 (M): CA 57.400 57.400 58.102 -0.702 RESID 151 (M): CB 31.080 31.080 31.601 -0.521 RESID 151 (M): H 8.800 8.800 8.568 0.232 RESID 152 (I): N 120.330 120.330 120.387 -0.057 RESID 152 (I): HA 3.840 3.840 3.759 0.081 RESID 152 (I): C 178.660 178.660 178.393 0.267 RESID 152 (I): CA 65.800 65.800 65.862 -0.062 RESID 152 (I): CB 38.450 38.450 37.492 0.958 RESID 152 (I): H 8.540 8.540 8.743 -0.203 RESID 153 (K): N 118.930 118.930 119.166 -0.236 RESID 153 (K): HA 4.200 4.200 4.091 0.109 RESID 153 (K): C 179.650 179.650 179.261 0.389 RESID 153 (K): CA 59.980 59.980 59.410 0.570 RESID 153 (K): CB 33.540 33.540 32.363 1.177 RESID 153 (K): H 7.510 7.510 8.022 -0.512 RESID 154 (V): N 119.810 119.810 121.381 -1.571 RESID 154 (V): HA 3.630 3.630 3.752 -0.122 RESID 154 (V): C 178.350 178.350 177.927 0.423 RESID 154 (V): CA 67.230 67.230 66.497 0.733 RESID 154 (V): CB 32.740 32.740 31.741 0.999 RESID 154 (V): H 8.740 8.740 8.091 0.649 RESID 155 (Y): N 118.370 118.370 119.054 -0.684 RESID 155 (Y): HA 4.270 4.270 4.193 0.077 RESID 155 (Y): C 178.580 178.580 178.049 0.531 RESID 155 (Y): CA 62.910 62.910 61.412 1.498 RESID 155 (Y): CB 37.980 37.980 37.324 0.656 RESID 155 (Y): H 8.520 8.520 8.500 0.020 RESID 156 (E): N 119.900 119.900 121.243 -1.343 RESID 156 (E): HA 4.180 4.180 4.195 -0.015 RESID 156 (E): C 179.270 179.270 179.037 0.233 RESID 156 (E): CA 59.380 59.380 59.557 -0.177 RESID 156 (E): CB 30.210 30.210 29.622 0.588 RESID 156 (E): H 8.250 8.250 8.578 -0.328 RESID 157 (I): N 119.510 119.510 118.047 1.463 RESID 157 (I): HA 4.080 4.080 3.911 0.169 RESID 157 (I): C 177.890 177.890 178.290 -0.400 RESID 157 (I): CA 63.310 63.310 63.493 -0.183 RESID 157 (I): CB 38.210 38.210 37.206 1.004 RESID 157 (I): H 7.630 7.630 7.883 -0.253 RESID 158 (T): N 114.240 114.240 114.028 0.212 RESID 158 (T): HA 4.130 4.130 4.118 0.012 RESID 158 (T): C 175.530 175.530 175.560 -0.030 RESID 158 (T): CA 64.460 64.460 65.668 -1.208 RESID 158 (T): CB 69.610 69.610 69.195 0.415 RESID 158 (T): H 7.770 7.770 8.109 -0.339 RESID 159 (K): N 120.280 120.280 119.137 1.143 RESID 159 (K): HA 4.310 4.310 4.299 0.011 RESID 159 (K): C 177.420 177.420 177.416 0.004 RESID 159 (K): CA 57.400 57.400 56.829 0.571 RESID 159 (K): CB 33.220 33.220 33.483 -0.263 RESID 159 (K): H 7.890 7.890 8.299 -0.409 RESID 160 (G): N 107.910 107.910 109.101 -1.191 RESID 160 (G): C 174.430 174.430 174.267 0.163 RESID 160 (G): CA 45.980 45.980 45.502 0.478 RESID 160 (G): H 7.930 7.930 8.007 -0.077 RESID 161 (T): N 113.570 113.570 116.731 -3.161 RESID 161 (T): HA 4.390 4.390 4.640 -0.250 RESID 161 (T): C 174.790 174.790 173.419 1.371 RESID 161 (T): CA 61.960 61.960 61.044 0.916 RESID 161 (T): CB 70.010 70.010 71.365 -1.355 RESID 161 (T): H 7.970 7.970 7.641 0.329 RESID 162 (V): N 121.980 121.980 121.971 0.009 RESID 162 (V): HA 4.120 4.120 4.155 -0.035 RESID 162 (V): C 176.300 176.300 174.982 1.318 RESID 162 (V): CA 62.830 62.830 62.219 0.611 RESID 162 (V): CB 33.060 33.060 31.385 1.675 RESID 162 (V): H 8.130 8.130 8.454 -0.324 RESID 163 (E): N 124.140 124.140 126.792 -2.652 RESID 163 (E): HA 4.310 4.310 4.485 -0.175 RESID 163 (E): C 176.870 176.870 175.407 1.463 RESID 163 (E): CA 57.080 57.080 54.835 2.245 RESID 163 (E): CB 30.440 30.440 32.467 -2.027 RESID 163 (E): H 8.490 8.490 8.282 0.208 RESID 164 (S): N 116.800 116.800 115.179 1.621 RESID 164 (S): HA 4.430 4.430 4.233 0.197 RESID 164 (S): C 174.940 174.940 175.376 -0.436 RESID 164 (S): CA 59.070 59.070 59.151 -0.081 RESID 164 (S): CB 64.220 64.220 62.164 2.056 RESID 164 (S): H 8.300 8.300 8.757 -0.457 RESID 165 (S): C 174.660 174.660 175.734 -1.074 RESID 165 (S): CA 58.870 58.870 59.394 -0.524 RESID 165 (S): CB 64.060 64.060 62.800 1.260 RESID 166 (A): N 125.490 125.490 122.612 2.878 RESID 166 (A): HA 4.350 4.350 4.252 0.098 RESID 166 (A): C 177.780 177.780 177.550 0.230 RESID 166 (A): CA 53.000 53.000 53.303 -0.303 RESID 166 (A): CB 19.340 19.340 19.234 0.106 RESID 166 (A): H 8.180 8.180 7.920 0.260 RESID 167 (Q): N 118.690 118.690 118.643 0.047 RESID 167 (Q): HA 4.340 4.340 4.478 -0.138 RESID 167 (Q): C 176.680 176.680 175.776 0.904 RESID 167 (Q): CA 56.250 56.250 54.642 1.608 RESID 167 (Q): CB 29.650 29.650 30.089 -0.439 RESID 167 (Q): H 8.170 8.170 7.658 0.512 RESID 168 (G): N 109.670 109.670 113.769 -4.099 RESID 168 (G): C 174.460 174.460 174.606 -0.146 RESID 168 (G): CA 45.670 45.670 45.119 0.551 RESID 168 (G): H 8.250 8.250 8.895 -0.645 RESID 169 (T): N 112.660 112.660 114.997 -2.337 RESID 169 (T): HA 4.360 4.360 4.491 -0.131 RESID 169 (T): C 174.720 174.720 174.060 0.660 RESID 169 (T): CA 62.080 62.080 61.500 0.580 RESID 169 (T): CB 69.930 69.930 69.397 0.533 RESID 169 (T): H 8.070 8.070 7.785 0.285 RESID 170 (D): N 123.090 123.090 123.552 -0.462 RESID 170 (D): HA 4.700 4.700 4.755 -0.055 RESID 170 (D): C 176.130 176.130 175.778 0.352 RESID 170 (D): CA 54.780 54.780 54.059 0.721 RESID 170 (D): CB 42.260 42.260 39.741 2.519 RESID 170 (D): H 8.170 8.170 8.148 0.022 RESID 171 (S): N 117.110 117.110 118.459 -1.349 RESID 171 (S): HA 4.430 4.430 4.414 0.016 RESID 171 (S): C 174.770 174.770 175.271 -0.501 RESID 171 (S): CA 57.960 57.960 58.471 -0.511 RESID 171 (S): CB 64.940 64.940 64.449 0.491 RESID 171 (S): H 8.450 8.450 7.917 0.533 RESID 172 (E): N 122.970 122.970 122.771 0.199 RESID 172 (E): HA 4.030 4.030 3.952 0.078 RESID 172 (E): C 178.860 178.860 178.271 0.589 RESID 172 (E): CA 59.700 59.700 59.889 -0.189 RESID 172 (E): CB 29.650 29.650 29.722 -0.072 RESID 172 (E): H 8.830 8.830 8.960 -0.130 RESID 173 (E): N 119.750 119.750 118.899 0.851 RESID 173 (E): HA 3.980 3.980 3.979 0.001 RESID 173 (E): C 178.920 178.920 178.983 -0.063 RESID 173 (E): CA 60.060 60.060 59.086 0.975 RESID 173 (E): CB 29.730 29.730 29.041 0.689 RESID 173 (E): H 8.580 8.580 8.621 -0.041 RESID 174 (L): N 121.860 121.860 120.725 1.135 RESID 174 (L): HA 4.180 4.180 3.998 0.182 RESID 174 (L): C 178.210 178.210 178.380 -0.170 RESID 174 (L): CA 57.880 57.880 57.867 0.013 RESID 174 (L): CB 41.150 41.150 41.755 -0.605 RESID 174 (L): H 7.920 7.920 7.258 0.662 RESID 175 (K): N 118.740 118.740 119.041 -0.301 RESID 175 (K): HA 3.780 3.780 3.980 -0.200 RESID 175 (K): C 178.700 178.700 179.182 -0.482 RESID 175 (K): CA 61.170 61.170 59.481 1.689 RESID 175 (K): CB 32.430 32.430 31.805 0.625 RESID 175 (K): H 8.340 8.340 8.218 0.122 RESID 176 (T): N 113.820 113.820 116.716 -2.896 RESID 176 (T): HA 3.840 3.840 4.039 -0.199 RESID 176 (T): C 176.620 176.620 176.664 -0.044 RESID 176 (T): CA 66.910 66.910 66.784 0.126 RESID 176 (T): CB 69.610 69.610 68.686 0.924 RESID 176 (T): H 7.950 7.950 8.393 -0.443 RESID 177 (L): N 124.380 124.380 123.004 1.376 RESID 177 (L): HA 3.830 3.830 4.122 -0.292 RESID 177 (L): C 177.790 177.790 177.754 0.036 RESID 177 (L): CA 57.990 57.990 57.989 0.001 RESID 177 (L): CB 42.580 42.580 41.615 0.965 RESID 177 (L): H 7.480 7.480 7.786 -0.306 RESID 178 (L): N 117.230 117.230 119.137 -1.907 RESID 178 (L): HA 3.840 3.840 3.765 0.074 RESID 178 (L): C 179.540 179.540 179.298 0.242 RESID 178 (L): CA 58.390 58.390 57.945 0.445 RESID 178 (L): CB 42.340 42.340 41.336 1.004 RESID 178 (L): H 8.670 8.670 8.510 0.160 RESID 179 (L): N 119.230 119.230 120.903 -1.673 RESID 179 (L): HA 4.080 4.080 4.011 0.069 RESID 179 (L): C 179.310 179.310 177.921 1.389 RESID 179 (L): CA 58.390 58.390 58.522 -0.132 RESID 179 (L): CB 42.020 42.020 41.478 0.542 RESID 179 (L): H 7.940 7.940 8.283 -0.343 RESID 180 (K): N 121.910 121.910 119.847 2.063 RESID 180 (K): HA 4.190 4.190 4.012 0.178 RESID 180 (K): C 178.740 178.740 179.122 -0.382 RESID 180 (K): CA 59.180 59.180 59.909 -0.729 RESID 180 (K): CB 31.870 31.870 32.309 -0.439 RESID 180 (K): H 7.420 7.420 7.893 -0.473 RESID 181 (F): N 118.220 118.220 118.413 -0.193 RESID 181 (F): HA 4.750 4.750 4.298 0.452 RESID 181 (F): C 178.520 178.520 178.107 0.413 RESID 181 (F): CA 57.080 57.080 60.340 -3.260 RESID 181 (F): CB 37.980 37.980 38.207 -0.227 RESID 181 (F): H 9.000 9.000 8.671 0.329 RESID 182 (S): N 113.300 113.300 115.231 -1.931 RESID 182 (S): HA 3.930 3.930 4.133 -0.203 RESID 182 (S): C 177.080 177.080 176.934 0.146 RESID 182 (S): CA 62.000 62.000 62.166 -0.166 RESID 182 (S): CB 63.510 63.510 63.329 0.181 RESID 182 (S): H 8.620 8.620 8.730 -0.110 RESID 183 (E): N 121.540 121.540 120.273 1.267 RESID 183 (E): HA 4.070 4.070 4.096 -0.026 RESID 183 (E): C 179.860 179.860 179.061 0.799 RESID 183 (E): CA 59.780 59.780 59.022 0.758 RESID 183 (E): CB 29.890 29.890 29.352 0.537 RESID 183 (E): H 8.250 8.250 8.137 0.113 RESID 184 (D): N 121.740 121.740 120.790 0.950 RESID 184 (D): HA 4.510 4.510 4.473 0.037 RESID 184 (D): C 179.570 179.570 178.407 1.163 RESID 184 (D): CA 57.560 57.560 57.082 0.478 RESID 184 (D): CB 40.990 40.990 41.028 -0.038 RESID 184 (D): H 8.840 8.840 8.483 0.357 RESID 185 (L): N 121.420 121.420 121.544 -0.124 RESID 185 (L): HA 4.130 4.130 4.009 0.121 RESID 185 (L): C 178.840 178.840 178.230 0.610 RESID 185 (L): CA 58.230 58.230 58.020 0.210 RESID 185 (L): CB 42.650 42.650 41.948 0.702 RESID 185 (L): H 8.350 8.350 7.981 0.369 RESID 186 (K): N 119.640 119.640 119.163 0.477 RESID 186 (K): HA 4.120 4.120 3.862 0.258 RESID 186 (K): C 178.820 178.820 178.621 0.199 RESID 186 (K): CA 59.740 59.740 59.765 -0.025 RESID 186 (K): CB 32.510 32.510 32.344 0.166 RESID 186 (K): H 8.220 8.220 8.146 0.074 RESID 187 (A): N 120.160 120.160 121.293 -1.133 RESID 187 (A): HA 4.160 4.160 4.024 0.136 RESID 187 (A): C 180.450 180.450 179.798 0.652 RESID 187 (A): CA 55.140 55.140 55.207 -0.067 RESID 187 (A): CB 18.470 18.470 18.105 0.364 RESID 187 (A): H 8.010 8.010 7.945 0.065 RESID 188 (E): N 117.930 117.930 118.245 -0.315 RESID 188 (E): HA 4.180 4.180 3.901 0.279 RESID 188 (E): C 178.780 178.780 179.346 -0.566 RESID 188 (E): CA 58.830 58.830 59.604 -0.774 RESID 188 (E): CB 29.970 29.970 29.496 0.474 RESID 188 (E): H 7.640 7.640 8.188 -0.548 RESID 189 (Q): N 117.230 117.230 118.331 -1.101 RESID 189 (Q): HA 4.230 4.230 4.064 0.166 RESID 189 (Q): C 179.190 179.190 178.214 0.976 RESID 189 (Q): CA 59.740 59.740 59.034 0.706 RESID 189 (Q): CB 29.650 29.650 29.094 0.556 RESID 189 (Q): H 8.280 8.280 8.229 0.051 RESID 190 (E): N 118.340 118.340 120.512 -2.172 RESID 190 (E): HA 4.120 4.120 3.748 0.372 RESID 190 (E): C 178.210 178.210 178.917 -0.707 RESID 190 (E): CA 58.750 58.750 58.925 -0.175 RESID 190 (E): CB 29.970 29.970 29.160 0.810 RESID 190 (E): H 8.250 8.250 8.144 0.106 RESID 191 (L): N 118.930 118.930 121.022 -2.092 RESID 191 (L): HA 4.090 4.090 3.912 0.178 RESID 191 (L): C 178.500 178.500 178.928 -0.428 RESID 191 (L): CA 57.000 57.000 58.309 -1.309 RESID 191 (L): CB 42.500 42.500 41.613 0.887 RESID 191 (L): H 7.530 7.530 8.163 -0.633 RESID 192 (H): N 115.650 115.650 119.153 -3.503 RESID 192 (H): HA 4.720 4.720 4.454 0.266 RESID 192 (H): C 176.090 176.090 177.636 -1.546 RESID 192 (H): CA 56.690 56.690 59.134 -2.444 RESID 192 (H): CB 30.760 30.760 30.369 0.391 RESID 192 (H): H 7.450 7.450 8.622 -1.172 RESID 193 (S): N 115.480 115.480 115.864 -0.384 RESID 193 (S): HA 4.310 4.310 3.978 0.332 RESID 193 (S): CA 60.180 60.180 61.894 -1.714 RESID 193 (S): CB 64.060 64.060 62.795 1.265 RESID 193 (S): H 8.020 8.020 8.180 -0.160 RESID 194 (E): C 177.410 177.410 179.032 -1.622 RESID 194 (E): CA 57.840 57.840 59.127 -1.287 RESID 194 (E): CB 29.890 29.890 29.736 0.154 RESID 195 (A): N 122.910 122.910 123.151 -0.241 RESID 195 (A): HA 4.190 4.190 4.118 0.072 RESID 195 (A): C 178.610 178.610 179.405 -0.795 RESID 195 (A): CA 53.790 53.790 54.970 -1.180 RESID 195 (A): CB 19.260 19.260 18.797 0.463 RESID 195 (A): H 8.020 8.020 8.091 -0.071 RESID 196 (K): N 117.770 117.770 116.221 1.549 RESID 196 (K): HA 4.260 4.260 4.392 -0.132 RESID 196 (K): C 177.400 177.400 176.545 0.855 RESID 196 (K): CA 57.000 57.000 54.735 2.265 RESID 196 (K): CB 32.740 32.740 33.235 -0.495 RESID 196 (K): H 7.990 7.990 7.951 0.039 RESID 197 (G): N 109.010 109.010 108.538 0.472 RESID 197 (G): C 175.770 175.770 175.439 0.331 RESID 197 (G): CA 46.100 46.100 45.210 0.890 RESID 197 (G): H 8.220 8.220 7.617 0.603 RESID 198 (G): N 109.150 109.150 108.956 0.194 RESID 198 (G): C 174.760 174.760 175.443 -0.683 RESID 198 (G): CA 46.930 46.930 46.604 0.326 RESID 198 (G): H 8.210 8.210 8.967 -0.757 RESID 199 (E): N 121.560 121.560 121.760 -0.200 RESID 199 (E): HA 4.020 4.020 3.995 0.025 RESID 199 (E): C 178.500 178.500 178.860 -0.360 RESID 199 (E): CA 59.900 59.900 59.330 0.570 RESID 199 (E): CB 29.570 29.570 29.394 0.176 RESID 199 (E): H 8.510 8.510 8.578 -0.068 RESID 200 (A): N 122.390 122.390 123.117 -0.727 RESID 200 (A): HA 4.200 4.200 4.192 0.008 RESID 200 (A): C 180.360 180.360 179.661 0.699 RESID 200 (A): CA 54.780 54.780 54.780 0.000 RESID 200 (A): CB 18.390 18.390 18.070 0.320 RESID 200 (A): H 8.190 8.190 7.504 0.686 RESID 201 (L): N 120.800 120.800 120.417 0.383 RESID 201 (L): HA 4.210 4.210 4.096 0.114 RESID 201 (L): C 179.270 179.270 178.732 0.538 RESID 201 (L): CA 57.680 57.680 57.662 0.018 RESID 201 (L): CB 42.180 42.180 41.120 1.060 RESID 201 (L): H 7.720 7.720 8.168 -0.448 RESID 202 (L): N 120.680 120.680 119.968 0.712 RESID 202 (L): HA 3.980 3.980 4.012 -0.032 RESID 202 (L): C 179.030 179.030 178.449 0.581 RESID 202 (L): CA 58.430 58.430 57.746 0.684 RESID 202 (L): CB 41.620 41.620 41.300 0.320 RESID 202 (L): H 8.470 8.470 8.654 -0.184 RESID 203 (S): N 113.290 113.290 114.657 -1.367 RESID 203 (S): HA 4.180 4.180 4.060 0.120 RESID 203 (S): C 177.300 177.300 176.533 0.767 RESID 203 (S): CA 62.080 62.080 62.282 -0.202 RESID 203 (S): CB 63.030 63.030 62.796 0.234 RESID 203 (S): H 8.210 8.210 8.215 -0.005 RESID 204 (S): N 117.500 117.500 117.997 -0.497 RESID 204 (S): HA 4.050 4.050 4.121 -0.071 RESID 204 (S): C 177.570 177.570 176.611 0.959 RESID 204 (S): CA 61.880 61.880 61.493 0.387 RESID 204 (S): CB 63.510 63.510 62.996 0.514 RESID 204 (S): H 7.730 7.730 8.082 -0.352 RESID 205 (M): N 122.500 122.500 121.868 0.632 RESID 205 (M): HA 4.140 4.140 4.091 0.049 RESID 205 (M): C 177.680 177.680 177.652 0.028 RESID 205 (M): CA 60.140 60.140 59.220 0.920 RESID 205 (M): CB 33.460 33.460 32.633 0.827 RESID 205 (M): H 8.170 8.170 8.432 -0.262 RESID 206 (K): N 121.410 121.410 119.337 2.073 RESID 206 (K): HA 3.750 3.750 3.914 -0.164 RESID 206 (K): C 178.780 178.780 179.014 -0.234 RESID 206 (K): CA 60.330 60.330 60.167 0.163 RESID 206 (K): CB 32.270 32.270 32.523 -0.253 RESID 206 (K): H 8.810 8.810 8.476 0.334 RESID 207 (T): N 116.580 116.580 116.935 -0.355 RESID 207 (T): HA 4.060 4.060 3.945 0.115 RESID 207 (T): C 176.730 176.730 177.152 -0.422 RESID 207 (T): CA 67.150 67.150 66.767 0.383 RESID 207 (T): CB 69.220 69.220 68.741 0.479 RESID 207 (T): H 7.930 7.930 8.397 -0.467 RESID 208 (Q): N 121.390 121.390 119.728 1.662 RESID 208 (Q): HA 4.060 4.060 4.053 0.007 RESID 208 (Q): C 178.550 178.550 177.979 0.571 RESID 208 (Q): CA 59.300 59.300 58.940 0.360 RESID 208 (Q): CB 28.860 28.860 28.077 0.783 RESID 208 (Q): H 7.600 7.600 8.377 -0.777 RESID 209 (H): N 122.360 122.360 119.553 2.807 RESID 209 (H): HA 3.830 3.830 4.295 -0.465 RESID 209 (H): C 176.390 176.390 177.494 -1.104 RESID 209 (H): CA 61.720 61.720 60.087 1.633 RESID 209 (H): CB 29.100 29.100 30.175 -1.075 RESID 209 (H): H 8.980 8.980 8.486 0.494 RESID 210 (D): N 120.740 120.740 120.560 0.180 RESID 210 (D): HA 4.350 4.350 4.370 -0.020 RESID 210 (D): C 179.490 179.490 178.241 1.249 RESID 210 (D): CA 57.920 57.920 57.867 0.053 RESID 210 (D): CB 40.590 40.590 40.830 -0.240 RESID 210 (D): H 8.770 8.770 8.508 0.262 RESID 211 (E): N 119.010 119.010 120.690 -1.680 RESID 211 (E): HA 3.970 3.970 4.038 -0.068 RESID 211 (E): C 179.070 179.070 179.083 -0.013 RESID 211 (E): CA 59.300 59.300 59.148 0.152 RESID 211 (E): CB 29.490 29.490 29.370 0.120 RESID 211 (E): H 7.850 7.850 8.159 -0.309 RESID 212 (L): N 122.500 122.500 119.874 2.626 RESID 212 (L): HA 4.070 4.070 4.142 -0.072 RESID 212 (L): C 179.340 179.340 179.518 -0.178 RESID 212 (L): CA 58.390 58.390 58.153 0.237 RESID 212 (L): CB 42.180 42.180 41.114 1.066 RESID 212 (L): H 8.070 8.070 8.330 -0.260 RESID 213 (L): N 118.110 118.110 118.314 -0.204 RESID 213 (L): HA 4.200 4.200 3.785 0.415 RESID 213 (L): C 179.610 179.610 179.258 0.352 RESID 213 (L): CA 58.750 58.750 57.939 0.811 RESID 213 (L): CB 41.230 41.230 41.268 -0.038 RESID 213 (L): H 8.370 8.370 8.444 -0.074 RESID 214 (K): N 117.290 117.290 119.947 -2.657 RESID 214 (K): HA 3.830 3.830 3.885 -0.055 RESID 214 (K): C 179.900 179.900 178.908 0.992 RESID 214 (K): CA 60.330 60.330 59.857 0.473 RESID 214 (K): CB 32.350 32.350 32.279 0.071 RESID 214 (K): H 7.560 7.560 8.552 -0.992 RESID 215 (K): N 120.330 120.330 118.452 1.878 RESID 215 (K): HA 4.020 4.020 4.065 -0.045 RESID 215 (K): C 180.550 180.550 179.453 1.097 RESID 215 (K): CA 60.100 60.100 58.625 1.475 RESID 215 (K): CB 32.740 32.740 31.925 0.815 RESID 215 (K): H 7.830 7.830 7.923 -0.093 RESID 216 (F): N 117.370 117.370 118.650 -1.280 RESID 216 (F): HA 4.080 4.080 4.233 -0.153 RESID 216 (F): C 178.200 178.200 177.261 0.939 RESID 216 (F): CA 62.120 62.120 61.257 0.863 RESID 216 (F): CB 39.720 39.720 38.315 1.405 RESID 216 (F): H 8.010 8.010 8.454 -0.444 RESID 217 (A): N 118.990 118.990 121.509 -2.519 RESID 217 (A): HA 4.110 4.110 4.289 -0.179 RESID 217 (A): C 177.330 177.330 178.317 -0.987 RESID 217 (A): CA 53.750 53.750 53.493 0.257 RESID 217 (A): CB 17.600 17.600 18.424 -0.824 RESID 217 (A): H 7.720 7.720 7.978 -0.258 RESID 218 (A): N 118.690 118.690 120.779 -2.089 RESID 218 (A): HA 4.360 4.360 4.318 0.042 RESID 218 (A): C 177.930 177.930 177.833 0.097 RESID 218 (A): CA 52.090 52.090 53.014 -0.924 RESID 218 (A): CB 19.740 19.740 19.529 0.211 RESID 218 (A): H 7.280 7.280 7.730 -0.450 RESID 219 (L): N 119.980 119.980 119.772 0.208 RESID 219 (L): HA 4.270 4.270 4.171 0.099 RESID 219 (L): C 176.150 176.150 174.855 1.295 RESID 219 (L): CA 56.170 56.170 55.483 0.687 RESID 219 (L): CB 42.810 42.810 42.630 0.180 RESID 219 (L): H 7.050 7.050 7.637 -0.587 RESID 220 (T): N 112.070 112.070 116.797 -4.727 RESID 220 (T): HA 4.700 4.700 4.823 -0.123 RESID 220 (T): C 173.400 173.400 172.910 0.490 RESID 220 (T): CA 58.190 58.190 58.605 -0.415 RESID 220 (T): CB 70.960 70.960 69.780 1.180 RESID 220 (T): H 8.040 8.040 7.808 0.232 RESID 221 (P): HA 4.710 4.710 4.731 -0.021 RESID 221 (P): C 176.720 176.720 175.879 0.841 RESID 221 (P): CA 62.910 62.910 62.426 0.484 RESID 221 (P): CB 34.250 34.250 32.826 1.424 RESID 222 (T): N 120.460 120.460 113.557 6.903 RESID 222 (T): HA 4.250 4.250 4.348 -0.098 RESID 222 (T): C 175.190 175.190 174.779 0.411 RESID 222 (T): CA 64.650 64.650 61.213 3.437 RESID 222 (T): CB 70.410 70.410 69.745 0.665 RESID 222 (T): H 8.530 8.530 8.228 0.302 RESID 223 (F): N 122.260 122.260 120.188 2.072 RESID 223 (F): HA 4.990 4.990 4.941 0.049 RESID 223 (F): C 172.560 172.560 174.394 -1.834 RESID 223 (F): CA 56.770 56.770 56.182 0.588 RESID 223 (F): CB 40.590 40.590 39.259 1.331 RESID 223 (F): H 8.950 8.950 7.841 1.109 RESID 224 (L): N 123.440 123.440 120.927 2.513 RESID 224 (L): HA 4.670 4.670 4.540 0.130 RESID 224 (L): C 175.090 175.090 177.386 -2.296 RESID 224 (L): CA 54.030 54.030 54.281 -0.251 RESID 224 (L): CB 46.300 46.300 43.024 3.276 RESID 224 (L): H 7.210 7.210 7.230 -0.020 RESID 225 (T): N 113.010 113.010 112.179 0.831 RESID 225 (T): HA 4.790 4.790 4.661 0.129 RESID 225 (T): C 176.130 176.130 173.552 2.578 RESID 225 (T): CA 59.860 59.860 61.038 -1.178 RESID 225 (T): CB 72.860 72.860 70.353 2.507 RESID 225 (T): H 9.200 9.200 8.110 1.090 RESID 226 (S): N 115.350 115.350 116.242 -0.892 RESID 226 (S): C 177.410 177.410 175.556 1.854 RESID 226 (S): CA 57.400 57.400 57.162 0.238 RESID 226 (S): CB 66.200 66.200 64.918 1.282 RESID 226 (S): H 8.830 8.830 8.245 0.585 RESID 227 (E): N 121.200 121.200 122.100 -0.900 RESID 227 (E): HA 4.020 4.020 4.051 -0.031 RESID 227 (E): C 177.680 177.680 177.416 0.264 RESID 227 (E): CA 59.500 59.500 58.820 0.680 RESID 227 (E): CB 29.570 29.570 29.666 -0.096 RESID 227 (E): H 8.320 8.320 8.904 -0.584 RESID 228 (D): N 115.350 115.350 117.515 -2.165 RESID 228 (D): HA 4.550 4.550 4.379 0.171 RESID 228 (D): C 177.640 177.640 177.608 0.032 RESID 228 (D): CA 57.400 57.400 56.928 0.472 RESID 228 (D): CB 43.050 43.050 40.373 2.677 RESID 228 (D): H 7.570 7.570 8.411 -0.841 RESID 229 (I): N 108.150 108.150 112.978 -4.828 RESID 229 (I): HA 4.510 4.510 4.358 0.152 RESID 229 (I): C 173.130 173.130 176.664 -3.534 RESID 229 (I): CA 61.290 61.290 61.897 -0.607 RESID 229 (I): CB 39.400 39.400 39.497 -0.097 RESID 229 (I): H 7.190 7.190 7.596 -0.406 RESID 230 (S): N 115.290 115.290 118.752 -3.462 RESID 230 (S): HA 4.760 4.760 4.465 0.295 RESID 230 (S): C 176.060 176.060 174.658 1.402 RESID 230 (S): CA 57.920 57.920 58.989 -1.069 RESID 230 (S): CB 66.120 66.120 61.431 4.689 RESID 230 (S): H 7.460 7.460 8.151 -0.691 RESID 231 (G): C 173.260 173.260 173.059 0.201 RESID 231 (G): CA 45.550 45.550 44.790 0.760 RESID 232 (Y): N 115.290 115.290 119.158 -3.868 RESID 232 (Y): HA 4.700 4.700 4.691 0.009 RESID 232 (Y): C 172.820 172.820 173.870 -1.050 RESID 232 (Y): CA 55.100 55.100 55.259 -0.159 RESID 232 (Y): CB 39.800 39.800 39.514 0.286 RESID 232 (Y): H 7.370 7.370 7.125 0.245 RESID 233 (L): N 120.980 120.980 122.579 -1.599 RESID 233 (L): HA 4.430 4.430 4.496 -0.066 RESID 233 (L): C 176.360 176.360 177.562 -1.202 RESID 233 (L): CA 55.660 55.660 54.289 1.371 RESID 233 (L): CB 40.430 40.430 42.336 -1.905 RESID 233 (L): H 8.830 8.830 8.802 0.028 RESID 234 (T): N 116.170 116.170 114.704 1.466 RESID 234 (T): HA 4.010 4.010 3.491 0.519 RESID 234 (T): C 173.070 173.070 174.057 -0.987 RESID 234 (T): CA 62.910 62.910 63.440 -0.530 RESID 234 (T): CB 70.170 70.170 68.925 1.245 RESID 234 (T): H 8.050 8.050 8.298 -0.248 RESID 235 (V): N 117.640 117.640 120.946 -3.306 RESID 235 (V): HA 4.210 4.210 4.206 0.004 RESID 235 (V): C 172.330 172.330 174.096 -1.766 RESID 235 (V): CA 58.750 58.750 58.069 0.681 RESID 235 (V): CB 35.880 35.880 32.384 3.496 RESID 235 (V): H 7.160 7.160 7.351 -0.191 RESID 236 (P): HA 4.190 4.190 4.539 -0.349 RESID 236 (P): C 173.710 173.710 175.356 -1.646 RESID 236 (P): CA 62.830 62.830 61.982 0.848 RESID 236 (P): CB 32.270 32.270 33.783 -1.513 RESID 237 (E): N 113.540 113.540 117.182 -3.642 RESID 237 (E): HA 4.380 4.380 4.136 0.244 RESID 237 (E): C 176.690 176.690 178.069 -1.379 RESID 237 (E): CA 53.750 53.750 54.040 -0.290 RESID 237 (E): CB 33.220 33.220 32.056 1.163 RESID 237 (E): H 7.930 7.930 8.151 -0.221 RESID 238 (Y): N 119.400 119.400 120.358 -0.958 RESID 238 (Y): HA 4.000 4.000 4.458 -0.458 RESID 238 (Y): C 177.610 177.610 176.979 0.631 RESID 238 (Y): CA 62.630 62.630 60.274 2.356 RESID 238 (Y): CB 37.740 37.740 38.766 -1.026 RESID 238 (Y): H 8.490 8.490 8.208 0.282 RESID 239 (G): N 104.160 104.160 104.168 -0.008 RESID 239 (G): C 173.350 173.350 172.889 0.461 RESID 239 (G): CA 45.270 45.270 44.494 0.776 RESID 239 (G): H 7.960 7.960 8.780 -0.820 RESID 240 (A): N 121.860 121.860 123.350 -1.490 RESID 240 (A): HA 4.170 4.170 4.833 -0.663 RESID 240 (A): C 172.160 172.160 174.703 -2.543 RESID 240 (A): CA 50.110 50.110 48.919 1.191 RESID 240 (A): CB 20.930 20.930 20.122 0.808 RESID 240 (A): H 6.910 6.910 7.810 -0.900 RESID 241 (P): HA 4.550 4.550 3.503 1.047 RESID 241 (P): C 176.610 176.610 175.605 1.005 RESID 241 (P): CA 61.520 61.520 62.361 -0.841 RESID 241 (P): CB 33.300 33.300 32.315 0.985 RESID 242 (M): N 114.000 114.000 122.408 -8.408 RESID 242 (M): HA 4.390 4.390 4.424 -0.034 RESID 242 (M): C 173.960 173.960 174.909 -0.949 RESID 242 (M): CA 54.660 54.660 54.804 -0.144 RESID 242 (M): CB 34.170 34.170 34.961 -0.791 RESID 242 (M): H 8.040 8.040 7.754 0.286 RESID 243 (N): N 119.570 119.570 122.214 -2.644 RESID 243 (N): HA 4.940 4.940 4.812 0.128 RESID 243 (N): C 174.320 174.320 175.004 -0.684 RESID 243 (N): CA 53.080 53.080 51.972 1.108 RESID 243 (N): CB 38.850 38.850 37.203 1.647 RESID 243 (N): H 7.960 7.960 8.633 -0.673 RESID 244 (A): N 132.250 132.250 128.324 3.926 RESID 244 (A): C 181.580 181.580 178.461 3.119 RESID 244 (A): CA 55.770 55.770 55.258 0.512 RESID 244 (A): CB 19.030 19.030 18.600 0.430 RESID 244 (A): H 12.110 12.110 8.014 4.096 RESID 245 (A): N 125.780 125.780 121.850 3.930 RESID 245 (A): HA 3.870 3.870 3.899 -0.029 RESID 245 (A): C 180.640 180.640 179.662 0.978 RESID 245 (A): CA 55.660 55.660 55.352 0.308 RESID 245 (A): CB 17.840 17.840 17.696 0.144 RESID 245 (A): H 10.240 10.240 8.532 1.708 RESID 246 (K): N 119.810 119.810 119.034 0.776 RESID 246 (K): HA 3.830 3.830 4.064 -0.234 RESID 246 (K): C 180.500 180.500 178.300 2.200 RESID 246 (K): CA 59.900 59.900 59.091 0.809 RESID 246 (K): CB 31.320 31.320 32.324 -1.004 RESID 246 (K): H 8.470 8.470 7.714 0.756 RESID 247 (W): N 121.170 121.170 121.521 -0.351 RESID 247 (W): HA 4.620 4.620 4.211 0.409 RESID 247 (W): C 176.510 176.510 177.833 -1.323 RESID 247 (W): CA 59.820 59.820 59.860 -0.040 RESID 247 (W): CB 29.570 29.570 29.534 0.036 RESID 247 (W): H 8.330 8.330 8.167 0.163 RESID 248 (A): N 119.130 119.130 119.877 -0.747 RESID 248 (A): HA 4.540 4.540 3.783 0.757 RESID 248 (A): C 182.110 182.110 179.484 2.626 RESID 248 (A): CA 54.190 54.190 54.757 -0.567 RESID 248 (A): CB 18.710 18.710 18.147 0.563 RESID 248 (A): H 7.990 7.990 8.729 -0.739 RESID 249 (K): N 116.000 116.000 119.746 -3.746 RESID 249 (K): HA 3.970 3.970 4.085 -0.115 RESID 249 (K): C 179.380 179.380 178.785 0.595 RESID 249 (K): CA 58.710 58.710 59.363 -0.653 RESID 249 (K): CB 32.510 32.510 32.711 -0.201 RESID 249 (K): H 6.900 6.900 7.785 -0.885 RESID 250 (V): N 122.270 122.270 115.641 6.629 RESID 250 (V): HA 3.340 3.340 3.699 -0.359 RESID 250 (V): C 178.160 178.160 177.682 0.478 RESID 250 (V): CA 66.760 66.760 66.285 0.475 RESID 250 (V): CB 30.840 30.840 31.614 -0.774 RESID 250 (V): H 7.050 7.050 8.319 -1.269 RESID 251 (E): N 120.520 120.520 120.408 0.112 RESID 251 (E): HA 3.180 3.180 4.000 -0.820 RESID 251 (E): C 179.480 179.480 178.908 0.572 RESID 251 (E): CA 60.690 60.690 58.439 2.251 RESID 251 (E): CB 28.070 28.070 29.092 -1.022 RESID 251 (E): H 8.020 8.020 8.584 -0.564 RESID 252 (G): N 102.930 102.930 108.068 -5.138 RESID 252 (G): C 176.920 176.920 176.283 0.637 RESID 252 (G): CA 47.410 47.410 47.152 0.258 RESID 252 (G): H 7.830 7.830 8.074 -0.244 RESID 253 (M): N 123.200 123.200 121.708 1.492 RESID 253 (M): HA 4.250 4.250 4.058 0.192 RESID 253 (M): C 179.370 179.370 178.462 0.908 RESID 253 (M): CA 59.300 59.300 59.353 -0.053 RESID 253 (M): CB 33.930 33.930 32.429 1.501 RESID 253 (M): H 7.890 7.890 7.847 0.043 RESID 254 (I): N 120.150 120.150 119.690 0.460 RESID 254 (I): HA 3.560 3.560 3.856 -0.296 RESID 254 (I): C 177.250 177.250 178.310 -1.060 RESID 254 (I): CA 66.520 66.520 65.031 1.489 RESID 254 (I): CB 38.290 38.290 36.655 1.635 RESID 254 (I): H 8.260 8.260 8.071 0.189 RESID 255 (H): N 119.810 119.810 119.563 0.247 RESID 255 (H): HA 4.000 4.000 4.321 -0.321 RESID 255 (H): C 176.460 176.460 177.591 -1.131 RESID 255 (H): CA 60.330 60.330 59.822 0.508 RESID 255 (H): CB 31.630 31.630 29.641 1.989 RESID 255 (H): H 8.900 8.900 8.552 0.348 RESID 256 (G): N 103.160 103.160 107.204 -4.044 RESID 256 (G): C 176.320 176.320 176.061 0.259 RESID 256 (G): CA 46.890 46.890 47.058 -0.168 RESID 256 (G): H 8.030 8.030 8.621 -0.591 RESID 257 (K): N 119.510 119.510 122.801 -3.291 RESID 257 (K): HA 4.000 4.000 4.069 -0.069 RESID 257 (K): C 178.660 178.660 179.351 -0.691 RESID 257 (K): CA 56.490 56.490 58.015 -1.525 RESID 257 (K): CB 31.550 31.550 31.852 -0.302 RESID 257 (K): H 7.120 7.120 7.804 -0.684 RESID 258 (L): N 120.570 120.570 117.899 2.671 RESID 258 (L): HA 3.930 3.930 4.093 -0.163 RESID 258 (L): C 177.230 177.230 177.888 -0.658 RESID 258 (L): CA 57.520 57.520 56.719 0.801 RESID 258 (L): CB 42.970 42.970 41.169 1.801 RESID 258 (L): H 8.060 8.060 8.284 -0.224 RESID 259 (E): N 114.590 114.590 115.218 -0.628 RESID 259 (E): HA 4.280 4.280 4.227 0.053 RESID 259 (E): C 176.230 176.230 176.365 -0.135 RESID 259 (E): CA 55.340 55.340 55.788 -0.448 RESID 259 (E): CB 29.330 29.330 30.105 -0.775 RESID 259 (E): H 7.330 7.330 8.000 -0.670 RESID 260 (S): N 115.240 115.240 117.163 -1.923 RESID 260 (S): HA 4.490 4.490 4.553 -0.063 RESID 260 (S): C 173.770 173.770 173.953 -0.183 RESID 260 (S): CA 58.350 58.350 57.581 0.769 RESID 260 (S): CB 65.090 65.090 64.187 0.903 RESID 260 (S): H 7.130 7.130 7.547 -0.417 RESID 261 (S): C 174.600 174.600 174.718 -0.118 RESID 261 (S): CA 59.980 59.980 58.091 1.889 RESID 261 (S): CB 63.750 63.750 62.304 1.446 RESID 262 (E): N 121.800 121.800 120.907 0.893 RESID 262 (E): HA 4.470 4.470 4.298 0.172 RESID 262 (E): C 174.650 174.650 176.390 -1.740 RESID 262 (E): CA 55.620 55.620 56.186 -0.566 RESID 262 (E): CB 30.210 30.210 30.263 -0.053 RESID 262 (E): H 7.840 7.840 8.007 -0.167 RESID 263 (V): N 124.080 124.080 122.997 1.083 RESID 263 (V): HA 4.250 4.250 4.126 0.124 RESID 263 (V): C 174.460 174.460 175.684 -1.224 RESID 263 (V): CA 59.820 59.820 60.617 -0.797 RESID 263 (V): CB 33.620 33.620 32.274 1.346 RESID 263 (V): H 8.020 8.020 8.466 -0.446 RESID 264 (P): HA 4.520 4.520 4.604 -0.084 RESID 266 (N): C 176.490 176.490 177.228 -0.738 RESID 266 (N): CA 54.780 54.780 56.541 -1.761 RESID 266 (N): CB 38.060 38.060 37.874 0.186 RESID 267 (L): N 120.680 120.680 121.658 -0.978 RESID 267 (L): HA 4.010 4.010 3.813 0.197 RESID 267 (L): C 178.050 178.050 178.529 -0.479 RESID 267 (L): CA 58.830 58.830 58.501 0.329 RESID 267 (L): CB 42.340 42.340 41.275 1.065 RESID 267 (L): H 7.660 7.660 8.038 -0.378 RESID 268 (K): N 116.740 116.740 119.100 -2.360 RESID 268 (K): HA 3.730 3.730 3.935 -0.205 RESID 268 (K): C 178.520 178.520 178.617 -0.097 RESID 268 (K): CA 61.800 61.800 59.466 2.334 RESID 268 (K): CB 32.110 32.110 32.224 -0.113 RESID 268 (K): H 8.280 8.280 7.673 0.607 RESID 269 (A): N 121.270 121.270 122.521 -1.251 RESID 269 (A): HA 4.240 4.240 4.014 0.226 RESID 269 (A): C 180.890 180.890 179.809 1.081 RESID 269 (A): CA 55.180 55.180 55.267 -0.087 RESID 269 (A): CB 18.470 18.470 18.375 0.095 RESID 269 (A): H 7.710 7.710 7.905 -0.195 RESID 270 (L): N 119.980 119.980 118.685 1.295 RESID 270 (L): HA 4.090 4.090 3.918 0.172 RESID 270 (L): C 179.330 179.330 179.372 -0.042 RESID 270 (L): CA 58.070 58.070 57.767 0.303 RESID 270 (L): CB 42.420 42.420 41.373 1.047 RESID 270 (L): H 7.750 7.750 8.458 -0.708 RESID 271 (V): N 118.450 118.450 120.205 -1.755 RESID 271 (V): HA 3.830 3.830 3.864 -0.034 RESID 271 (V): C 177.110 177.110 177.876 -0.766 RESID 271 (V): CA 67.710 67.710 67.192 0.518 RESID 271 (V): CB 31.710 31.710 31.140 0.570 RESID 271 (V): H 8.560 8.560 8.208 0.352 RESID 272 (A): N 122.560 122.560 121.732 0.828 RESID 272 (A): HA 3.880 3.880 4.011 -0.131 RESID 272 (A): C 178.700 178.700 179.834 -1.134 RESID 272 (A): CA 56.130 56.130 55.640 0.490 RESID 272 (A): CB 18.390 18.390 18.082 0.308 RESID 272 (A): H 8.120 8.120 8.736 -0.616 RESID 273 (E): N 117.290 117.290 119.319 -2.029 RESID 273 (E): HA 3.990 3.990 4.127 -0.137 RESID 273 (E): C 178.630 178.630 179.402 -0.772 RESID 273 (E): CA 60.140 60.140 58.912 1.228 RESID 273 (E): CB 29.970 29.970 29.409 0.561 RESID 273 (E): H 7.670 7.670 8.272 -0.602 RESID 274 (L): N 120.450 120.450 121.666 -1.216 RESID 274 (L): HA 4.000 4.000 4.023 -0.023 RESID 274 (L): C 178.400 178.400 178.948 -0.548 RESID 274 (L): CA 58.910 58.910 57.973 0.937 RESID 274 (L): CB 43.530 43.530 42.038 1.492 RESID 274 (L): H 8.420 8.420 8.332 0.088 RESID 275 (I): N 117.580 117.580 120.414 -2.834 RESID 275 (I): HA 3.530 3.530 3.627 -0.097 RESID 275 (I): C 178.850 178.850 178.272 0.578 RESID 275 (I): CA 66.080 66.080 64.637 1.443 RESID 275 (I): CB 38.770 38.770 36.693 2.077 RESID 275 (I): H 8.700 8.700 8.447 0.253 RESID 276 (E): N 119.100 119.100 119.737 -0.637 RESID 276 (E): HA 4.000 4.000 3.976 0.024 RESID 276 (E): C 178.540 178.540 179.527 -0.987 RESID 276 (E): CA 60.450 60.450 59.714 0.736 RESID 276 (E): CB 30.520 30.520 29.637 0.883 RESID 276 (E): H 7.950 7.950 8.104 -0.154 RESID 277 (L): N 120.590 120.590 119.654 0.936 RESID 277 (L): HA 4.220 4.220 4.152 0.068 RESID 277 (L): C 179.520 179.520 179.442 0.078 RESID 277 (L): CA 58.350 58.350 58.010 0.340 RESID 277 (L): CB 43.290 43.290 41.079 2.211 RESID 277 (L): H 8.550 8.550 8.634 -0.084 RESID 278 (R): N 116.470 116.470 119.946 -3.476 RESID 278 (R): HA 3.740 3.740 4.086 -0.346 RESID 278 (R): C 179.190 179.190 179.099 0.091 RESID 278 (R): CA 61.680 61.680 59.597 2.083 RESID 278 (R): CB 31.400 31.400 30.304 1.096 RESID 278 (R): H 8.590 8.590 8.784 -0.194 RESID 279 (A): N 120.470 120.470 122.399 -1.929 RESID 279 (A): HA 3.910 3.910 4.092 -0.182 RESID 279 (A): C 181.350 181.350 179.897 1.453 RESID 279 (A): CA 55.700 55.700 55.136 0.564 RESID 279 (A): CB 17.280 17.280 18.128 -0.848 RESID 279 (A): H 8.050 8.050 8.344 -0.294 RESID 280 (Q): N 120.070 120.070 118.391 1.679 RESID 280 (Q): HA 4.020 4.020 3.983 0.037 RESID 280 (Q): C 179.490 179.490 178.825 0.665 RESID 280 (Q): CA 59.300 59.300 58.912 0.388 RESID 280 (Q): CB 29.180 29.180 28.755 0.425 RESID 280 (Q): H 8.300 8.300 8.472 -0.172 RESID 281 (M): N 119.810 119.810 118.300 1.510 RESID 281 (M): HA 3.730 3.730 4.253 -0.523 RESID 281 (M): C 177.490 177.490 178.849 -1.359 RESID 281 (M): CA 60.690 60.690 57.953 2.737 RESID 281 (M): CB 33.930 33.930 32.265 1.665 RESID 281 (M): H 8.420 8.420 8.769 -0.349 RESID 282 (M): N 114.000 114.000 118.354 -4.354 RESID 282 (M): HA 3.880 3.880 4.386 -0.506 RESID 282 (M): C 177.650 177.650 178.372 -0.722 RESID 282 (M): CA 58.670 58.670 57.544 1.126 RESID 282 (M): CB 33.300 33.300 31.704 1.596 RESID 282 (M): H 7.890 7.890 8.315 -0.425 RESID 283 (A): N 119.970 119.970 122.860 -2.890 RESID 283 (A): HA 4.140 4.140 4.126 0.014 RESID 283 (A): C 180.580 180.580 179.016 1.564 RESID 283 (A): CA 54.110 54.110 55.046 -0.936 RESID 283 (A): CB 17.680 17.680 18.427 -0.747 RESID 283 (A): H 7.580 7.580 8.187 -0.607 RESID 284 (L): N 120.920 120.920 117.871 3.049 RESID 284 (L): HA 3.960 3.960 4.289 -0.329 RESID 284 (L): C 177.910 177.910 179.512 -1.602 RESID 284 (L): CA 57.920 57.920 57.664 0.255 RESID 284 (L): CB 42.500 42.500 42.174 0.326 RESID 284 (L): H 7.460 7.460 8.094 -0.634 RESID 285 (L): N 116.470 116.470 121.842 -5.372 RESID 285 (L): HA 3.680 3.680 4.125 -0.445 RESID 285 (L): C 178.310 178.310 177.485 0.825 RESID 285 (L): CA 57.440 57.440 57.528 -0.088 RESID 285 (L): CB 43.050 43.050 42.138 0.912 RESID 285 (L): H 6.980 6.980 8.249 -1.269 RESID 286 (Y): N 111.080 111.080 116.048 -4.968 RESID 286 (Y): HA 4.900 4.900 4.643 0.257 RESID 286 (Y): C 176.090 176.090 176.096 -0.006 RESID 286 (Y): CA 56.050 56.050 57.096 -1.046 RESID 286 (Y): CB 40.910 40.910 38.209 2.701 RESID 286 (Y): H 7.660 7.660 7.982 -0.322 RESID 287 (G): N 108.260 108.260 109.607 -1.347 RESID 287 (G): CA 44.320 44.320 43.391 0.929 RESID 287 (G): H 7.750 7.750 7.724 0.026 RESID 289 (I): HA 3.490 3.490 3.797 -0.307 RESID 289 (I): CA 63.580 63.580 63.941 -0.361 RESID 289 (I): CB 38.280 38.280 38.196 0.084 RESID 290 (G): CA 45.740 45.740 45.532 0.208 N HA C CA CB H RESID 71 (T): -3.409 0.005 1.040 -0.757 1.873 -0.710 RESID 72 (L): -0.433 ----- -0.414 -0.668 0.413 0.404 RESID 73 (D): -2.194 -0.006 0.826 0.585 0.298 -0.435 RESID 74 (V): 3.463 0.107 1.042 0.679 0.138 0.256 RESID 75 (L): 0.724 0.121 0.085 -0.199 1.561 -0.285 RESID 76 (R): -0.890 -0.188 -0.908 1.295 0.400 -0.321 RESID 77 (G): -4.013 ----- 0.064 0.356 ----- -0.880 RESID 78 (E): -2.870 0.107 -0.167 0.006 2.156 -0.230 RESID 79 (L): -4.379 0.556 0.740 -1.329 3.292 -0.249 RESID 80 (R): 0.336 -0.126 -0.154 2.146 1.269 -0.075 RESID 81 (G): 0.978 ----- -3.050 0.819 ----- 0.211 RESID 82 (Q): ----- ----- 1.020 0.053 0.964 ----- RESID 83 (R): -2.762 0.014 -0.760 -0.443 -0.513 -1.234 RESID 84 (E): -0.048 -0.253 -0.183 1.545 -0.231 -0.008 RESID 85 (A): 0.200 0.077 1.078 0.213 -0.400 0.049 RESID 86 (F): -1.194 0.118 -0.077 -0.173 0.353 -0.882 RESID 87 (L): -2.712 0.241 0.574 -0.859 0.162 -1.051 RESID 88 (S): -0.858 -0.003 -1.262 0.753 ----- -0.173 RESID 89 (E): -0.312 -0.116 -0.347 0.552 0.287 -0.528 RESID 90 (I): -1.031 -0.108 -1.166 0.479 -0.248 -0.930 RESID 91 (I): -3.179 -0.380 -0.698 2.481 0.335 -0.517 RESID 92 (K): -2.872 0.006 -1.494 -0.125 1.291 -0.896 RESID 93 (S): 0.506 0.191 -0.091 -1.690 1.311 -0.310 RESID 94 (D): 6.466 0.242 0.794 0.184 0.908 0.011 RESID 95 (G): 0.676 ----- -1.171 -1.040 ----- 0.455 RESID 97 (F): ----- 0.422 0.344 0.550 -1.518 ----- RESID 98 (T): -0.461 0.128 2.523 -0.286 -0.359 0.215 RESID 99 (I): -5.300 0.276 -0.260 -3.839 -0.873 1.178 RESID 100 (L): -0.769 0.107 2.506 -0.851 -0.656 -0.941 RESID 101 (Q): 3.117 0.055 ----- 0.610 3.574 -0.278 RESID 102 (L): ----- ----- -0.626 0.619 -0.169 ----- RESID 103 (V): 0.010 -0.211 -0.275 -0.526 1.068 0.372 RESID 104 (G): 0.475 ----- -1.003 0.774 ----- -0.273 RESID 105 (Y): -1.878 -0.593 -0.774 4.018 -0.249 -0.093 RESID 106 (L): -0.639 0.026 -0.219 0.483 0.967 -0.802 RESID 107 (R): -2.413 -0.332 1.023 1.485 2.015 0.277 RESID 108 (V): 1.846 -0.217 0.717 0.442 -1.236 0.256 RESID 109 (V): -6.976 0.347 -2.592 -2.639 -1.184 -0.214 RESID 110 (D): 4.136 0.411 -0.714 1.788 4.176 -0.691 RESID 111 (T): -11.798 0.999 -1.628 -5.006 0.973 -1.370 RESID 112 (D): -2.629 -0.449 0.518 0.655 -0.854 0.796 RESID 113 (L): 2.910 -0.053 3.587 -0.805 -0.946 1.917 RESID 114 (L): 3.775 -0.141 1.197 0.247 -0.288 1.039 RESID 115 (L): -0.337 -0.223 -3.092 0.207 3.258 0.251 RESID 116 (K): -1.300 -0.177 0.336 0.412 -0.441 -0.158 RESID 117 (V): 3.300 -0.620 -0.177 2.469 -0.872 0.182 RESID 118 (D): 4.602 -0.228 0.576 -0.044 2.054 0.236 RESID 119 (S): 5.231 -0.118 1.049 -0.100 0.424 -0.205 RESID 120 (T): 6.817 0.048 0.996 1.125 0.063 0.183 RESID 121 (K): 0.485 -0.153 0.376 0.816 2.674 -0.242 RESID 122 (V): -1.852 -0.408 2.595 2.730 1.352 -0.473 RESID 123 (D): 2.487 0.191 0.117 -0.485 1.185 0.217 RESID 124 (E): 0.438 -0.067 0.938 0.870 0.566 0.528 RESID 125 (A): -2.142 -0.199 -0.951 0.370 1.626 0.018 RESID 126 (G): 0.687 ----- -0.238 0.678 ----- -0.479 RESID 127 (K): -0.784 -0.117 1.627 1.085 0.588 -0.244 RESID 128 (K): -1.336 0.030 0.999 0.115 0.250 -0.667 RESID 129 (V): 0.563 -0.010 -0.747 0.240 0.315 -0.065 RESID 130 (K): 0.748 -0.326 -0.129 0.958 1.489 0.570 RESID 131 (A): -3.472 0.127 1.082 0.107 0.595 -0.108 RESID 132 (Y): -0.256 0.275 -1.410 -0.049 0.012 -0.286 RESID 133 (L): -2.462 0.150 -0.355 -0.434 -1.398 -0.336 RESID 134 (E): 1.298 -0.357 1.161 1.024 0.455 -0.105 RESID 135 (K): 1.620 -0.044 0.417 0.627 -0.195 0.061 RESID 136 (I): -1.923 0.275 -0.775 0.548 -0.652 -0.142 RESID 137 (G): -1.385 ----- 1.042 0.773 ----- -0.339 RESID 138 (I): 4.365 -0.276 -1.381 0.606 -1.652 0.360 RESID 139 (R): -0.483 0.053 -0.145 0.210 0.545 -0.328 RESID 140 (G): -1.425 ----- -0.072 0.397 ----- -0.237 RESID 141 (D): ----- -0.230 -1.642 0.734 -1.178 ----- RESID 142 (S): -3.084 0.049 -0.567 -0.215 2.293 0.023 RESID 143 (V): 1.885 -0.175 -0.838 1.714 -0.691 0.588 RESID 144 (E): -0.318 -0.388 -1.882 3.759 -0.926 1.770 RESID 145 (A): -3.189 -0.005 0.833 0.203 1.167 -0.218 RESID 146 (A): -1.943 0.090 -0.328 0.354 0.294 -0.060 RESID 147 (L): -0.411 -0.118 0.278 0.196 0.949 0.038 RESID 148 (D): 2.478 0.298 0.266 0.536 -0.097 0.339 RESID 149 (N): 0.119 0.081 0.208 0.055 0.075 -0.202 RESID 150 (L): 1.364 -0.280 -1.309 1.026 0.512 0.040 RESID 151 (M): -3.941 0.333 0.798 -0.702 -0.521 0.232 RESID 152 (I): -0.057 0.081 0.267 -0.062 0.958 -0.203 RESID 153 (K): -0.236 0.109 0.389 0.570 1.177 -0.512 RESID 154 (V): -1.571 -0.122 0.423 0.733 0.999 0.649 RESID 155 (Y): -0.684 0.077 0.531 1.498 0.656 0.020 RESID 156 (E): -1.343 -0.015 0.233 -0.177 0.588 -0.328 RESID 157 (I): 1.463 0.169 -0.400 -0.183 1.004 -0.253 RESID 158 (T): 0.212 0.012 -0.030 -1.208 0.415 -0.339 RESID 159 (K): 1.143 0.011 0.004 0.571 -0.263 -0.409 RESID 160 (G): -1.191 ----- 0.163 0.478 ----- -0.077 RESID 161 (T): -3.161 -0.250 1.371 0.916 -1.355 0.329 RESID 162 (V): 0.009 -0.035 1.318 0.611 1.675 -0.324 RESID 163 (E): -2.652 -0.175 1.463 2.245 -2.027 0.208 RESID 164 (S): 1.621 0.197 -0.436 -0.081 2.056 -0.457 RESID 165 (S): ----- ----- -1.074 -0.524 1.260 ----- RESID 166 (A): 2.878 0.098 0.230 -0.303 0.106 0.260 RESID 167 (Q): 0.047 -0.138 0.904 1.608 -0.439 0.512 RESID 168 (G): -4.099 ----- -0.146 0.551 ----- -0.645 RESID 169 (T): -2.337 -0.131 0.660 0.580 0.533 0.285 RESID 170 (D): -0.462 -0.055 0.352 0.721 2.519 0.022 RESID 171 (S): -1.349 0.016 -0.501 -0.511 0.491 0.533 RESID 172 (E): 0.199 0.078 0.589 -0.189 -0.072 -0.130 RESID 173 (E): 0.851 0.001 -0.063 0.975 0.689 -0.041 RESID 174 (L): 1.135 0.182 -0.170 0.013 -0.605 0.662 RESID 175 (K): -0.301 -0.200 -0.482 1.689 0.625 0.122 RESID 176 (T): -2.896 -0.199 -0.044 0.126 0.924 -0.443 RESID 177 (L): 1.376 -0.292 0.036 0.001 0.965 -0.306 RESID 178 (L): -1.907 0.074 0.242 0.445 1.004 0.160 RESID 179 (L): -1.673 0.069 1.389 -0.132 0.542 -0.343 RESID 180 (K): 2.063 0.178 -0.382 -0.729 -0.439 -0.473 RESID 181 (F): -0.193 0.452 0.413 -3.260 -0.227 0.329 RESID 182 (S): -1.931 -0.203 0.146 -0.166 0.181 -0.110 RESID 183 (E): 1.267 -0.026 0.799 0.758 0.537 0.113 RESID 184 (D): 0.950 0.037 1.163 0.478 -0.038 0.357 RESID 185 (L): -0.124 0.121 0.610 0.210 0.702 0.369 RESID 186 (K): 0.477 0.258 0.199 -0.025 0.166 0.074 RESID 187 (A): -1.133 0.136 0.652 -0.067 0.364 0.065 RESID 188 (E): -0.315 0.279 -0.566 -0.774 0.474 -0.548 RESID 189 (Q): -1.101 0.166 0.976 0.706 0.556 0.051 RESID 190 (E): -2.172 0.372 -0.707 -0.175 0.810 0.106 RESID 191 (L): -2.092 0.178 -0.428 -1.309 0.887 -0.633 RESID 192 (H): -3.503 0.266 -1.546 -2.444 0.391 -1.172 RESID 193 (S): -0.384 0.332 ----- -1.714 1.265 -0.160 RESID 194 (E): ----- ----- -1.622 -1.287 0.154 ----- RESID 195 (A): -0.241 0.072 -0.795 -1.180 0.463 -0.071 RESID 196 (K): 1.549 -0.132 0.855 2.265 -0.495 0.039 RESID 197 (G): 0.472 ----- 0.331 0.890 ----- 0.603 RESID 198 (G): 0.194 ----- -0.683 0.326 ----- -0.757 RESID 199 (E): -0.200 0.025 -0.360 0.570 0.176 -0.068 RESID 200 (A): -0.727 0.008 0.699 0.000 0.320 0.686 RESID 201 (L): 0.383 0.114 0.538 0.018 1.060 -0.448 RESID 202 (L): 0.712 -0.032 0.581 0.684 0.320 -0.184 RESID 203 (S): -1.367 0.120 0.767 -0.202 0.234 -0.005 RESID 204 (S): -0.497 -0.071 0.959 0.387 0.514 -0.352 RESID 205 (M): 0.632 0.049 0.028 0.920 0.827 -0.262 RESID 206 (K): 2.073 -0.164 -0.234 0.163 -0.253 0.334 RESID 207 (T): -0.355 0.115 -0.422 0.383 0.479 -0.467 RESID 208 (Q): 1.662 0.007 0.571 0.360 0.783 -0.777 RESID 209 (H): 2.807 -0.465 -1.104 1.633 -1.075 0.494 RESID 210 (D): 0.180 -0.020 1.249 0.053 -0.240 0.262 RESID 211 (E): -1.680 -0.068 -0.013 0.152 0.120 -0.309 RESID 212 (L): 2.626 -0.072 -0.178 0.237 1.066 -0.260 RESID 213 (L): -0.204 0.415 0.352 0.811 -0.038 -0.074 RESID 214 (K): -2.657 -0.055 0.992 0.473 0.071 -0.992 RESID 215 (K): 1.878 -0.045 1.097 1.475 0.815 -0.093 RESID 216 (F): -1.280 -0.153 0.939 0.863 1.405 -0.444 RESID 217 (A): -2.519 -0.179 -0.987 0.257 -0.824 -0.258 RESID 218 (A): -2.089 0.042 0.097 -0.924 0.211 -0.450 RESID 219 (L): 0.208 0.099 1.295 0.687 0.180 -0.587 RESID 220 (T): -4.727 -0.123 0.490 -0.415 1.180 0.232 RESID 221 (P): ----- -0.021 0.841 0.484 1.424 ----- RESID 222 (T): 6.903 -0.098 0.411 3.437 0.665 0.302 RESID 223 (F): 2.072 0.049 -1.834 0.588 1.331 1.109 RESID 224 (L): 2.513 0.130 -2.296 -0.251 3.276 -0.020 RESID 225 (T): 0.831 0.129 2.578 -1.178 2.507 1.090 RESID 226 (S): -0.892 ----- 1.854 0.238 1.282 0.585 RESID 227 (E): -0.900 -0.031 0.264 0.680 -0.096 -0.584 RESID 228 (D): -2.165 0.171 0.032 0.472 2.677 -0.841 RESID 229 (I): -4.828 0.152 -3.534 -0.607 -0.097 -0.406 RESID 230 (S): -3.462 0.295 1.402 -1.069 4.689 -0.691 RESID 231 (G): ----- ----- 0.201 0.760 ----- ----- RESID 232 (Y): -3.868 0.009 -1.050 -0.159 0.286 0.245 RESID 233 (L): -1.599 -0.066 -1.202 1.371 -1.905 0.028 RESID 234 (T): 1.466 0.519 -0.987 -0.530 1.245 -0.248 RESID 235 (V): -3.306 0.004 -1.766 0.681 3.496 -0.191 RESID 236 (P): ----- -0.349 -1.646 0.848 -1.513 ----- RESID 237 (E): -3.642 0.244 -1.379 -0.290 1.163 -0.221 RESID 238 (Y): -0.958 -0.458 0.631 2.356 -1.026 0.282 RESID 239 (G): -0.008 ----- 0.461 0.776 ----- -0.820 RESID 240 (A): -1.490 -0.663 -2.543 1.191 0.808 -0.900 RESID 241 (P): ----- 1.047 1.005 -0.841 0.985 ----- RESID 242 (M): -8.408 -0.034 -0.949 -0.144 -0.791 0.286 RESID 243 (N): -2.644 0.128 -0.684 1.108 1.647 -0.673 RESID 244 (A): 3.926 ----- 3.119 0.512 0.430 4.096 RESID 245 (A): 3.930 -0.029 0.978 0.308 0.144 1.708 RESID 246 (K): 0.776 -0.234 2.200 0.809 -1.004 0.756 RESID 247 (W): -0.351 0.409 -1.323 -0.040 0.036 0.163 RESID 248 (A): -0.747 0.757 2.626 -0.567 0.563 -0.739 RESID 249 (K): -3.746 -0.115 0.595 -0.653 -0.201 -0.885 RESID 250 (V): 6.629 -0.359 0.478 0.475 -0.774 -1.269 RESID 251 (E): 0.112 -0.820 0.572 2.251 -1.022 -0.564 RESID 252 (G): -5.138 ----- 0.637 0.258 ----- -0.244 RESID 253 (M): 1.492 0.192 0.908 -0.053 1.501 0.043 RESID 254 (I): 0.460 -0.296 -1.060 1.489 1.635 0.189 RESID 255 (H): 0.247 -0.321 -1.131 0.508 1.989 0.348 RESID 256 (G): -4.044 ----- 0.259 -0.168 ----- -0.591 RESID 257 (K): -3.291 -0.069 -0.691 -1.525 -0.302 -0.684 RESID 258 (L): 2.671 -0.163 -0.658 0.801 1.801 -0.224 RESID 259 (E): -0.628 0.053 -0.135 -0.448 -0.775 -0.670 RESID 260 (S): -1.923 -0.063 -0.183 0.769 0.903 -0.417 RESID 261 (S): ----- ----- -0.118 1.889 1.446 ----- RESID 262 (E): 0.893 0.172 -1.740 -0.566 -0.053 -0.167 RESID 263 (V): 1.083 0.124 -1.224 -0.797 1.346 -0.446 RESID 264 (P): ----- -0.084 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.738 -1.761 0.186 ----- RESID 267 (L): -0.978 0.197 -0.479 0.329 1.065 -0.378 RESID 268 (K): -2.360 -0.205 -0.097 2.334 -0.113 0.607 RESID 269 (A): -1.251 0.226 1.081 -0.087 0.095 -0.195 RESID 270 (L): 1.295 0.172 -0.042 0.303 1.047 -0.708 RESID 271 (V): -1.755 -0.034 -0.766 0.518 0.570 0.352 RESID 272 (A): 0.828 -0.131 -1.134 0.490 0.308 -0.616 RESID 273 (E): -2.029 -0.137 -0.772 1.228 0.561 -0.602 RESID 274 (L): -1.216 -0.023 -0.548 0.937 1.492 0.088 RESID 275 (I): -2.834 -0.097 0.578 1.443 2.077 0.253 RESID 276 (E): -0.637 0.024 -0.987 0.736 0.883 -0.154 RESID 277 (L): 0.936 0.068 0.078 0.340 2.211 -0.084 RESID 278 (R): -3.476 -0.346 0.091 2.083 1.096 -0.194 RESID 279 (A): -1.929 -0.182 1.453 0.564 -0.848 -0.294 RESID 280 (Q): 1.679 0.037 0.665 0.388 0.425 -0.172 RESID 281 (M): 1.510 -0.523 -1.359 2.737 1.665 -0.349 RESID 282 (M): -4.354 -0.506 -0.722 1.126 1.596 -0.425 RESID 283 (A): -2.890 0.014 1.564 -0.936 -0.747 -0.607 RESID 284 (L): 3.049 -0.329 -1.602 0.255 0.326 -0.634 RESID 285 (L): -5.372 -0.445 0.825 -0.088 0.912 -1.269 RESID 286 (Y): -4.968 0.257 -0.006 -1.046 2.701 -0.322 RESID 287 (G): -1.347 ----- ----- 0.929 ----- 0.026 RESID 289 (I): ----- -0.307 ----- -0.361 0.084 ----- RESID 290 (G): ----- ----- ----- 0.208 ----- ----- DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 203 Average Difference: 0.511 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 222 Average Difference: 0.014 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 212 Average Difference: -0.027 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 217 Average Difference: -0.305 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 199 Average Difference: -0.542 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 203 Average Difference: 0.097 +/- 0.599 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 125.864 0.736 RESID 70 (K): HA 4.360 4.360 4.793 -0.433 RESID 70 (K): C 176.000 176.000 175.093 0.907 RESID 70 (K): CA 56.450 56.450 55.728 0.722 RESID 70 (K): CB 33.850 33.850 33.908 -0.059 RESID 70 (K): H 8.530 8.530 8.310 0.220 RESID 71 (T): N 111.030 111.030 114.282 -3.252 RESID 71 (T): HA 4.400 4.400 4.479 -0.079 RESID 71 (T): C 175.650 175.650 175.624 0.026 RESID 71 (T): CA 60.610 60.610 60.465 0.145 RESID 71 (T): CB 71.520 71.520 70.336 1.184 RESID 71 (T): H 7.390 7.390 8.284 -0.894 RESID 72 (L): N 121.560 121.560 122.263 -0.703 RESID 72 (L): C 177.870 177.870 179.042 -1.172 RESID 72 (L): CA 58.480 58.480 59.020 -0.540 RESID 72 (L): CB 42.180 42.180 41.105 1.075 RESID 72 (L): H 8.980 8.980 8.561 0.419 RESID 73 (D): N 115.530 115.530 118.463 -2.933 RESID 73 (D): HA 4.330 4.330 4.389 -0.059 RESID 73 (D): C 179.290 179.290 178.806 0.484 RESID 73 (D): CA 57.840 57.840 57.777 0.063 RESID 73 (D): CB 40.830 40.830 40.552 0.278 RESID 73 (D): H 8.270 8.270 8.522 -0.252 RESID 74 (V): N 122.330 122.330 119.537 2.793 RESID 74 (V): HA 3.740 3.740 3.582 0.158 RESID 74 (V): C 178.970 178.970 177.888 1.082 RESID 74 (V): CA 66.360 66.360 66.473 -0.113 RESID 74 (V): CB 31.950 31.950 31.872 0.078 RESID 74 (V): H 7.400 7.400 7.532 -0.132 RESID 75 (L): N 121.360 121.360 120.450 0.910 RESID 75 (L): HA 4.030 4.030 3.884 0.146 RESID 75 (L): C 179.240 179.240 179.234 0.006 RESID 75 (L): CA 58.230 58.230 58.153 0.077 RESID 75 (L): CB 42.890 42.890 41.246 1.643 RESID 75 (L): H 8.300 8.300 8.439 -0.139 RESID 76 (R): N 117.230 117.230 118.522 -1.292 RESID 76 (R): HA 3.920 3.920 4.060 -0.140 RESID 76 (R): C 178.290 178.290 178.837 -0.547 RESID 76 (R): CA 60.770 60.770 58.720 2.050 RESID 76 (R): CB 30.210 30.210 29.123 1.087 RESID 76 (R): H 8.520 8.520 8.903 -0.383 RESID 77 (G): N 104.570 104.570 107.465 -2.895 RESID 77 (G): C 176.180 176.180 176.789 -0.609 RESID 77 (G): CA 47.170 47.170 46.952 0.218 RESID 77 (G): H 7.620 7.620 8.587 -0.967 RESID 78 (E): N 120.270 120.270 122.781 -2.511 RESID 78 (E): HA 4.270 4.270 4.169 0.101 RESID 78 (E): C 179.030 179.030 179.252 -0.222 RESID 78 (E): CA 58.870 58.870 58.754 0.116 RESID 78 (E): CB 31.400 31.400 29.216 2.184 RESID 78 (E): H 8.100 8.100 8.288 -0.188 RESID 79 (L): N 116.000 116.000 120.627 -4.627 RESID 79 (L): HA 4.510 4.510 3.901 0.609 RESID 79 (L): C 179.630 179.630 179.221 0.409 RESID 79 (L): CA 56.690 56.690 58.688 -1.998 RESID 79 (L): CB 44.800 44.800 41.639 3.161 RESID 79 (L): H 8.230 8.230 8.329 -0.099 RESID 80 (R): N 120.020 120.020 118.721 1.299 RESID 80 (R): HA 3.750 3.750 3.945 -0.195 RESID 80 (R): C 178.490 178.490 178.858 -0.368 RESID 80 (R): CA 62.000 62.000 59.964 2.036 RESID 80 (R): CB 31.240 31.240 29.941 1.300 RESID 80 (R): H 8.210 8.210 8.768 -0.558 RESID 81 (G): N 108.090 108.090 106.590 1.500 RESID 81 (G): C 173.540 173.540 175.856 -2.316 RESID 81 (G): CA 48.000 48.000 46.921 1.079 RESID 81 (G): H 8.890 8.890 8.375 0.515 RESID 82 (Q): C 179.540 179.540 178.313 1.227 RESID 82 (Q): CA 58.710 58.710 58.948 -0.238 RESID 82 (Q): CB 29.100 29.100 28.793 0.308 RESID 83 (R): N 118.220 118.220 119.395 -1.175 RESID 83 (R): HA 3.950 3.950 4.124 -0.174 RESID 83 (R): C 177.710 177.710 178.566 -0.856 RESID 83 (R): CA 59.900 59.900 59.506 0.394 RESID 83 (R): CB 29.650 29.650 29.774 -0.124 RESID 83 (R): H 7.320 7.320 8.168 -0.848 RESID 84 (E): N 118.810 118.810 120.840 -2.030 RESID 84 (E): HA 3.850 3.850 4.055 -0.205 RESID 84 (E): C 178.750 178.750 179.162 -0.412 RESID 84 (E): CA 61.010 61.010 59.372 1.638 RESID 84 (E): CB 29.410 29.410 29.180 0.230 RESID 84 (E): H 8.450 8.450 8.602 -0.152 RESID 85 (A): N 122.790 122.790 122.447 0.343 RESID 85 (A): HA 4.190 4.190 4.124 0.066 RESID 85 (A): C 180.360 180.360 179.824 0.536 RESID 85 (A): CA 55.460 55.460 55.090 0.370 RESID 85 (A): CB 18.080 18.080 18.298 -0.218 RESID 85 (A): H 8.420 8.420 8.193 0.227 RESID 86 (F): N 119.400 119.400 119.609 -0.209 RESID 86 (F): HA 4.290 4.290 4.182 0.108 RESID 86 (F): C 177.560 177.560 177.402 0.158 RESID 86 (F): CA 61.640 61.640 61.802 -0.162 RESID 86 (F): CB 39.640 39.640 39.407 0.232 RESID 86 (F): H 7.490 7.490 8.192 -0.702 RESID 87 (L): N 117.470 117.470 119.727 -2.257 RESID 87 (L): HA 4.070 4.070 4.054 0.016 RESID 87 (L): C 178.880 178.880 178.534 0.346 RESID 87 (L): CA 57.960 57.960 58.125 -0.165 RESID 87 (L): CB 42.100 42.100 41.670 0.430 RESID 87 (L): H 8.010 8.010 8.889 -0.879 RESID 88 (S): N 113.770 113.770 115.096 -1.326 RESID 88 (S): HA 4.070 4.070 4.068 0.002 RESID 88 (S): C 175.680 175.680 176.544 -0.864 RESID 88 (S): CA 63.070 63.070 62.833 0.237 RESID 88 (S): H 8.100 8.100 8.254 -0.154 RESID 89 (E): N 120.570 120.570 122.194 -1.624 RESID 89 (E): HA 3.970 3.970 3.901 0.069 RESID 89 (E): C 178.940 178.940 178.651 0.289 RESID 89 (E): CA 59.260 59.260 59.378 -0.118 RESID 89 (E): CB 29.330 29.330 29.264 0.066 RESID 89 (E): H 7.400 7.400 7.864 -0.464 RESID 90 (I): N 119.350 119.350 118.829 0.521 RESID 90 (I): HA 3.690 3.690 3.967 -0.278 RESID 90 (I): C 177.230 177.230 178.388 -1.158 RESID 90 (I): CA 63.470 63.470 63.086 0.384 RESID 90 (I): CB 36.390 36.390 36.725 -0.335 RESID 90 (I): H 7.250 7.250 7.991 -0.741 RESID 91 (I): N 116.350 116.350 118.463 -2.113 RESID 91 (I): HA 3.400 3.400 3.816 -0.416 RESID 91 (I): C 176.690 176.690 176.787 -0.097 RESID 91 (I): CA 65.730 65.730 62.902 2.828 RESID 91 (I): CB 38.770 38.770 38.254 0.516 RESID 91 (I): H 7.860 7.860 8.260 -0.400 RESID 92 (K): N 116.000 116.000 118.064 -2.064 RESID 92 (K): HA 4.140 4.140 4.223 -0.083 RESID 92 (K): C 176.270 176.270 177.124 -0.854 RESID 92 (K): CA 57.480 57.480 56.593 0.887 RESID 92 (K): CB 33.300 33.300 32.573 0.727 RESID 92 (K): H 7.170 7.170 7.914 -0.744 RESID 93 (S): N 114.650 114.650 115.948 -1.298 RESID 93 (S): HA 4.550 4.550 4.273 0.277 RESID 93 (S): C 173.370 173.370 173.255 0.115 RESID 93 (S): CA 57.240 57.240 60.279 -3.039 RESID 93 (S): CB 65.650 65.650 63.547 2.103 RESID 93 (S): H 7.730 7.730 7.780 -0.050 RESID 94 (D): N 121.230 121.230 122.897 -1.667 RESID 94 (D): HA 4.930 4.930 4.804 0.126 RESID 94 (D): C 176.560 176.560 174.682 1.878 RESID 94 (D): CA 54.510 54.510 53.755 0.755 RESID 94 (D): CB 42.650 42.650 41.484 1.166 RESID 94 (D): H 8.280 8.280 8.304 -0.024 RESID 95 (G): N 109.310 109.310 108.012 1.298 RESID 95 (G): C 171.080 171.080 171.651 -0.571 RESID 95 (G): CA 42.770 42.770 43.186 -0.416 RESID 95 (G): H 8.160 8.160 7.473 0.687 RESID 97 (F): HA 5.140 5.140 4.817 0.323 RESID 97 (F): C 175.230 175.230 175.789 -0.559 RESID 97 (F): CA 56.490 56.490 56.378 0.112 RESID 97 (F): CB 41.620 41.620 42.308 -0.688 RESID 98 (T): N 112.600 112.600 116.699 -4.099 RESID 98 (T): HA 4.570 4.570 4.324 0.246 RESID 98 (T): C 176.690 176.690 174.575 2.115 RESID 98 (T): CA 60.290 60.290 60.982 -0.692 RESID 98 (T): CB 71.600 71.600 70.968 0.632 RESID 98 (T): H 8.990 8.990 9.169 -0.179 RESID 99 (I): N 119.240 119.240 125.499 -6.259 RESID 99 (I): HA 3.820 3.820 3.713 0.107 RESID 99 (I): C 176.090 176.090 176.388 -0.298 RESID 99 (I): CA 60.140 60.140 63.951 -3.811 RESID 99 (I): CB 36.950 36.950 37.872 -0.922 RESID 99 (I): H 9.230 9.230 8.195 1.035 RESID 100 (L): N 119.660 119.660 120.234 -0.574 RESID 100 (L): HA 4.030 4.030 3.929 0.101 RESID 100 (L): C 181.050 181.050 178.636 2.414 RESID 100 (L): CA 57.560 57.560 57.849 -0.289 RESID 100 (L): CB 40.120 40.120 40.666 -0.546 RESID 100 (L): H 7.310 7.310 8.221 -0.911 RESID 101 (Q): N 121.450 121.450 118.623 2.827 RESID 101 (Q): HA 4.250 4.250 4.406 -0.156 RESID 101 (Q): CA 59.700 59.700 59.294 0.406 RESID 101 (Q): CB 31.790 31.790 28.822 2.968 RESID 101 (Q): H 7.790 7.790 7.769 0.021 RESID 102 (L): C 178.590 178.590 179.103 -0.513 RESID 102 (L): CA 58.630 58.630 57.659 0.971 RESID 102 (L): CB 41.310 41.310 41.640 -0.330 RESID 103 (V): N 118.520 118.520 118.748 -0.228 RESID 103 (V): HA 3.420 3.420 3.492 -0.072 RESID 103 (V): C 177.930 177.930 177.946 -0.016 RESID 103 (V): CA 66.040 66.040 66.595 -0.555 RESID 103 (V): CB 31.630 31.630 30.983 0.647 RESID 103 (V): H 8.670 8.670 8.623 0.047 RESID 104 (G): N 109.430 109.430 108.302 1.128 RESID 104 (G): C 174.600 174.600 175.599 -0.999 RESID 104 (G): CA 48.040 48.040 47.065 0.975 RESID 104 (G): H 7.880 7.880 8.325 -0.445 RESID 105 (Y): N 122.270 122.270 124.145 -1.875 RESID 105 (Y): HA 3.880 3.880 4.516 -0.636 RESID 105 (Y): C 176.310 176.310 177.146 -0.836 RESID 105 (Y): CA 64.100 64.100 59.882 4.218 RESID 105 (Y): CB 38.370 38.370 38.801 -0.431 RESID 105 (Y): H 8.170 8.170 8.135 0.035 RESID 106 (L): N 120.100 120.100 120.842 -0.742 RESID 106 (L): HA 3.740 3.740 3.797 -0.057 RESID 106 (L): C 178.280 178.280 178.522 -0.242 RESID 106 (L): CA 58.630 58.630 58.022 0.608 RESID 106 (L): CB 42.730 42.730 41.177 1.553 RESID 106 (L): H 7.610 7.610 8.351 -0.741 RESID 107 (R): N 116.670 116.670 118.763 -2.093 RESID 107 (R): HA 3.680 3.680 3.903 -0.223 RESID 107 (R): C 179.480 179.480 178.364 1.116 RESID 107 (R): CA 59.580 59.580 59.569 0.011 RESID 107 (R): CB 31.240 31.240 29.924 1.316 RESID 107 (R): H 8.240 8.240 8.037 0.203 RESID 108 (V): N 121.970 121.970 119.585 2.385 RESID 108 (V): HA 3.400 3.400 3.655 -0.255 RESID 108 (V): C 178.440 178.440 178.349 0.091 RESID 108 (V): CA 67.950 67.950 66.924 1.026 RESID 108 (V): CB 30.440 30.440 31.771 -1.331 RESID 108 (V): H 8.200 8.200 7.824 0.376 RESID 109 (V): N 108.940 108.940 116.546 -7.606 RESID 109 (V): HA 4.240 4.240 3.520 0.720 RESID 109 (V): C 175.070 175.070 177.492 -2.422 RESID 109 (V): CA 62.590 62.590 66.008 -3.418 RESID 109 (V): CB 29.650 29.650 30.919 -1.269 RESID 109 (V): H 7.760 7.760 7.949 -0.189 RESID 110 (D): N 124.670 124.670 120.309 4.361 RESID 110 (D): HA 4.620 4.620 4.280 0.340 RESID 110 (D): C 177.310 177.310 177.641 -0.331 RESID 110 (D): CA 59.980 59.980 57.793 2.187 RESID 110 (D): CB 44.950 44.950 41.022 3.928 RESID 110 (D): H 7.360 7.360 8.519 -1.159 RESID 111 (T): N 102.340 102.340 111.106 -8.766 RESID 111 (T): HA 5.100 5.100 4.049 1.051 RESID 111 (T): C 174.940 174.940 176.646 -1.706 RESID 111 (T): CA 60.650 60.650 65.083 -4.433 RESID 111 (T): CB 69.610 69.610 68.542 1.068 RESID 111 (T): H 6.380 6.380 7.910 -1.530 RESID 112 (D): N 119.750 119.750 124.099 -4.349 RESID 112 (D): HA 3.860 3.860 4.263 -0.403 RESID 112 (D): C 178.850 178.850 177.795 1.055 RESID 112 (D): CA 58.230 58.230 57.899 0.331 RESID 112 (D): CB 39.400 39.400 40.819 -1.419 RESID 112 (D): H 9.050 9.050 8.074 0.976 RESID 113 (L): N 123.910 123.910 121.159 2.751 RESID 113 (L): HA 3.810 3.810 3.828 -0.018 RESID 113 (L): C 182.040 182.040 178.481 3.559 RESID 113 (L): CA 57.320 57.320 57.862 -0.542 RESID 113 (L): CB 40.750 40.750 41.601 -0.851 RESID 113 (L): H 9.710 9.710 7.743 1.967 RESID 114 (L): N 117.640 117.640 116.552 1.088 RESID 114 (L): HA 4.110 4.110 4.092 0.018 RESID 114 (L): C 179.540 179.540 178.258 1.282 RESID 114 (L): CA 57.560 57.560 57.351 0.209 RESID 114 (L): CB 41.470 41.470 41.969 -0.499 RESID 114 (L): H 8.270 8.270 7.593 0.677 RESID 115 (L): N 116.520 116.520 115.736 0.784 RESID 115 (L): HA 4.140 4.140 4.547 -0.407 RESID 115 (L): C 173.850 173.850 176.020 -2.170 RESID 115 (L): CA 55.420 55.420 53.994 1.426 RESID 115 (L): CB 44.720 44.720 41.480 3.240 RESID 115 (L): H 8.160 8.160 7.814 0.346 RESID 116 (K): N 114.710 114.710 117.521 -2.811 RESID 116 (K): HA 3.810 3.810 3.976 -0.166 RESID 116 (K): C 176.510 176.510 175.638 0.872 RESID 116 (K): CA 57.200 57.200 57.025 0.175 RESID 116 (K): CB 29.020 29.020 29.350 -0.330 RESID 116 (K): H 7.580 7.580 7.940 -0.360 RESID 117 (V): N 119.050 119.050 117.904 1.146 RESID 117 (V): HA 3.610 3.610 4.147 -0.537 RESID 117 (V): C 175.860 175.860 175.293 0.567 RESID 117 (V): CA 63.510 63.510 60.837 2.673 RESID 117 (V): CB 32.350 32.350 33.544 -1.194 RESID 117 (V): H 7.980 7.980 7.996 -0.016 RESID 118 (D): N 126.900 126.900 120.596 6.304 RESID 118 (D): HA 4.250 4.250 4.544 -0.294 RESID 118 (D): C 177.700 177.700 176.756 0.944 RESID 118 (D): CA 56.050 56.050 55.190 0.860 RESID 118 (D): CB 42.580 42.580 41.597 0.983 RESID 118 (D): H 8.930 8.930 8.627 0.303 RESID 119 (S): N 124.790 124.790 121.605 3.185 RESID 119 (S): HA 4.070 4.070 4.165 -0.095 RESID 119 (S): C 177.220 177.220 175.888 1.332 RESID 119 (S): CA 61.640 61.640 61.259 0.381 RESID 119 (S): CB 63.510 63.510 62.851 0.659 RESID 119 (S): H 8.560 8.560 8.833 -0.273 RESID 120 (T): N 119.880 119.880 112.613 7.267 RESID 120 (T): HA 4.190 4.190 4.137 0.053 RESID 120 (T): C 177.120 177.120 176.322 0.798 RESID 120 (T): CA 66.280 66.280 64.639 1.641 RESID 120 (T): CB 68.420 68.420 68.380 0.040 RESID 120 (T): H 8.310 8.310 8.152 0.158 RESID 121 (K): N 122.270 122.270 122.826 -0.556 RESID 121 (K): HA 4.120 4.120 4.188 -0.068 RESID 121 (K): C 178.970 178.970 179.098 -0.128 RESID 121 (K): CA 59.580 59.580 58.918 0.662 RESID 121 (K): CB 34.250 34.250 32.074 2.176 RESID 121 (K): H 7.700 7.700 8.453 -0.753 RESID 122 (V): N 120.070 120.070 114.896 5.174 RESID 122 (V): HA 3.430 3.430 4.108 -0.678 RESID 122 (V): C 179.860 179.860 178.169 1.691 RESID 122 (V): CA 68.580 68.580 65.371 3.209 RESID 122 (V): CB 32.820 32.820 31.493 1.327 RESID 122 (V): H 7.890 7.890 8.096 -0.206 RESID 123 (D): N 122.270 122.270 121.395 0.875 RESID 123 (D): HA 4.470 4.470 4.372 0.098 RESID 123 (D): C 178.630 178.630 178.300 0.330 RESID 123 (D): CA 57.800 57.800 57.751 0.049 RESID 123 (D): CB 42.020 42.020 40.946 1.075 RESID 123 (D): H 8.270 8.270 8.195 0.075 RESID 124 (E): N 119.600 119.600 119.337 0.263 RESID 124 (E): HA 3.970 3.970 4.081 -0.111 RESID 124 (E): C 179.920 179.920 179.074 0.846 RESID 124 (E): CA 60.060 60.060 59.073 0.987 RESID 124 (E): CB 29.970 29.970 29.419 0.551 RESID 124 (E): H 8.610 8.610 8.413 0.197 RESID 125 (A): N 120.070 120.070 121.465 -1.395 RESID 125 (A): HA 3.830 3.830 4.171 -0.341 RESID 125 (A): C 178.760 178.760 179.567 -0.807 RESID 125 (A): CA 55.380 55.380 54.805 0.575 RESID 125 (A): CB 20.140 20.140 18.463 1.677 RESID 125 (A): H 8.420 8.420 8.499 -0.079 RESID 126 (G): N 106.740 106.740 106.357 0.383 RESID 126 (G): C 175.740 175.740 175.875 -0.135 RESID 126 (G): CA 47.290 47.290 46.608 0.682 RESID 126 (G): H 8.200 8.200 8.455 -0.255 RESID 127 (K): N 120.920 120.920 122.068 -1.148 RESID 127 (K): HA 3.930 3.930 4.008 -0.078 RESID 127 (K): C 180.320 180.320 178.508 1.812 RESID 127 (K): CA 60.210 60.210 59.245 0.965 RESID 127 (K): CB 32.980 32.980 32.282 0.698 RESID 127 (K): H 8.000 8.000 8.120 -0.120 RESID 128 (K): N 118.400 118.400 118.668 -0.268 RESID 128 (K): HA 4.170 4.170 4.177 -0.007 RESID 128 (K): C 180.030 180.030 179.167 0.863 RESID 128 (K): CA 58.750 58.750 58.748 0.002 RESID 128 (K): CB 32.270 32.270 32.086 0.184 RESID 128 (K): H 7.170 7.170 7.861 -0.691 RESID 129 (V): N 121.050 121.050 120.815 0.235 RESID 129 (V): HA 3.280 3.280 3.481 -0.201 RESID 129 (V): C 177.120 177.120 177.753 -0.633 RESID 129 (V): CA 67.350 67.350 67.240 0.109 RESID 129 (V): CB 31.630 31.630 31.424 0.206 RESID 129 (V): H 7.980 7.980 8.165 -0.185 RESID 130 (K): N 120.040 120.040 120.011 0.029 RESID 130 (K): HA 3.700 3.700 3.986 -0.286 RESID 130 (K): C 178.550 178.550 178.676 -0.126 RESID 130 (K): CA 60.330 60.330 59.606 0.724 RESID 130 (K): CB 33.770 33.770 32.287 1.483 RESID 130 (K): H 8.910 8.910 8.504 0.406 RESID 131 (A): N 119.570 119.570 123.514 -3.944 RESID 131 (A): HA 4.220 4.220 4.063 0.157 RESID 131 (A): C 180.520 180.520 179.104 1.416 RESID 131 (A): CA 55.220 55.220 55.152 0.068 RESID 131 (A): CB 18.470 18.470 18.193 0.277 RESID 131 (A): H 7.920 7.920 8.344 -0.424 RESID 132 (Y): N 120.510 120.510 120.467 0.043 RESID 132 (Y): HA 4.460 4.460 4.192 0.268 RESID 132 (Y): C 176.510 176.510 177.589 -1.079 RESID 132 (Y): CA 61.640 61.640 61.491 0.149 RESID 132 (Y): CB 38.690 38.690 38.610 0.080 RESID 132 (Y): H 7.930 7.930 8.079 -0.149 RESID 133 (L): N 117.290 117.290 119.812 -2.522 RESID 133 (L): HA 3.840 3.840 3.620 0.220 RESID 133 (L): C 178.610 178.610 178.754 -0.144 RESID 133 (L): CA 57.720 57.720 58.305 -0.585 RESID 133 (L): CB 40.430 40.430 41.803 -1.373 RESID 133 (L): H 8.240 8.240 8.670 -0.430 RESID 134 (E): N 119.140 119.140 117.959 1.181 RESID 134 (E): HA 3.860 3.860 4.150 -0.290 RESID 134 (E): C 180.200 180.200 178.862 1.338 RESID 134 (E): CA 59.940 59.940 58.701 1.239 RESID 134 (E): CB 29.810 29.810 29.462 0.347 RESID 134 (E): H 8.370 8.370 8.254 0.116 RESID 135 (K): N 121.390 121.390 119.454 1.936 RESID 135 (K): HA 4.000 4.000 4.074 -0.074 RESID 135 (K): C 179.080 179.080 178.596 0.484 RESID 135 (K): CA 59.620 59.620 58.909 0.711 RESID 135 (K): CB 32.270 32.270 32.597 -0.327 RESID 135 (K): H 7.820 7.820 7.897 -0.077 RESID 136 (I): N 110.310 110.310 112.631 -2.321 RESID 136 (I): HA 4.300 4.300 4.214 0.086 RESID 136 (I): C 175.520 175.520 176.896 -1.376 RESID 136 (I): CA 62.430 62.430 61.841 0.589 RESID 136 (I): CB 37.980 37.980 39.058 -1.078 RESID 136 (I): H 7.380 7.380 7.657 -0.277 RESID 137 (G): N 106.680 106.680 108.567 -1.887 RESID 137 (G): C 174.160 174.160 172.732 1.428 RESID 137 (G): CA 45.470 45.470 44.724 0.746 RESID 137 (G): H 7.470 7.470 7.864 -0.394 RESID 138 (I): N 124.310 124.310 120.060 4.250 RESID 138 (I): HA 4.200 4.200 4.438 -0.238 RESID 138 (I): C 174.190 174.190 175.034 -0.844 RESID 138 (I): CA 59.380 59.380 58.761 0.619 RESID 138 (I): CB 37.340 37.340 39.392 -2.052 RESID 138 (I): H 8.530 8.530 8.183 0.347 RESID 139 (R): N 125.490 125.490 125.551 -0.061 RESID 139 (R): HA 4.620 4.620 4.543 0.077 RESID 139 (R): C 175.750 175.750 175.557 0.193 RESID 139 (R): CA 54.660 54.660 55.308 -0.648 RESID 139 (R): CB 33.140 33.140 32.670 0.470 RESID 139 (R): H 8.240 8.240 8.554 -0.314 RESID 140 (G): N 104.750 104.750 110.269 -5.519 RESID 140 (G): C 172.920 172.920 172.680 0.240 RESID 140 (G): CA 45.430 45.430 43.612 1.818 RESID 140 (G): H 7.900 7.900 8.280 -0.380 RESID 141 (D): HA 4.510 4.510 4.581 -0.071 RESID 141 (D): C 175.060 175.060 175.939 -0.879 RESID 141 (D): CA 56.170 56.170 55.745 0.424 RESID 141 (D): CB 40.830 40.830 41.933 -1.103 RESID 142 (S): N 110.240 110.240 111.761 -1.521 RESID 142 (S): HA 4.740 4.740 4.739 0.001 RESID 142 (S): C 175.110 175.110 175.413 -0.303 RESID 142 (S): CA 55.700 55.700 56.190 -0.490 RESID 142 (S): CB 67.390 67.390 64.754 2.636 RESID 142 (S): H 7.560 7.560 7.842 -0.282 RESID 143 (V): N 122.950 122.950 119.136 3.814 RESID 143 (V): HA 3.730 3.730 4.004 -0.274 RESID 143 (V): C 176.230 176.230 177.264 -1.034 RESID 143 (V): CA 66.640 66.640 65.476 1.164 RESID 143 (V): CB 31.240 31.240 31.442 -0.202 RESID 143 (V): H 9.470 9.470 8.951 0.519 RESID 144 (E): N 121.390 121.390 120.939 0.451 RESID 144 (E): HA 3.640 3.640 4.224 -0.584 RESID 144 (E): C 176.880 176.880 178.369 -1.489 RESID 144 (E): CA 63.310 63.310 58.776 4.534 RESID 144 (E): CB 28.070 28.070 28.357 -0.287 RESID 144 (E): H 9.640 9.640 8.477 1.163 RESID 145 (A): N 118.770 118.770 122.569 -3.799 RESID 145 (A): HA 4.260 4.260 4.219 0.041 RESID 145 (A): C 180.350 180.350 179.531 0.819 RESID 145 (A): CA 54.780 54.780 54.608 0.173 RESID 145 (A): CB 19.190 19.190 17.961 1.229 RESID 145 (A): H 7.860 7.860 8.342 -0.482 RESID 146 (A): N 120.920 120.920 122.744 -1.824 RESID 146 (A): HA 4.140 4.140 4.001 0.139 RESID 146 (A): C 179.150 179.150 179.089 0.061 RESID 146 (A): CA 55.260 55.260 55.179 0.081 RESID 146 (A): CB 18.790 18.790 18.382 0.408 RESID 146 (A): H 8.110 8.110 8.098 0.012 RESID 147 (L): N 118.810 118.810 119.402 -0.592 RESID 147 (L): HA 3.880 3.880 4.031 -0.151 RESID 147 (L): C 179.080 179.080 178.440 0.640 RESID 147 (L): CA 58.390 58.390 57.858 0.532 RESID 147 (L): CB 42.260 42.260 40.903 1.357 RESID 147 (L): H 8.360 8.360 8.228 0.132 RESID 148 (D): N 121.620 121.620 120.346 1.274 RESID 148 (D): HA 4.520 4.520 4.229 0.291 RESID 148 (D): C 178.800 178.800 178.071 0.729 RESID 148 (D): CA 58.390 58.390 58.185 0.205 RESID 148 (D): CB 40.750 40.750 40.958 -0.208 RESID 148 (D): H 8.770 8.770 8.585 0.185 RESID 149 (N): N 118.630 118.630 118.000 0.630 RESID 149 (N): HA 4.570 4.570 4.381 0.189 RESID 149 (N): C 177.970 177.970 177.809 0.161 RESID 149 (N): CA 56.010 56.010 56.954 -0.944 RESID 149 (N): CB 38.610 38.610 38.697 -0.087 RESID 149 (N): H 7.960 7.960 8.299 -0.339 RESID 150 (L): N 120.030 120.030 121.003 -0.973 RESID 150 (L): HA 4.060 4.060 3.925 0.135 RESID 150 (L): C 177.790 177.790 179.130 -1.340 RESID 150 (L): CA 58.870 58.870 58.114 0.756 RESID 150 (L): CB 41.860 41.860 41.842 0.018 RESID 150 (L): H 8.230 8.230 8.328 -0.098 RESID 151 (M): N 115.820 115.820 118.106 -2.286 RESID 151 (M): HA 4.390 4.390 4.060 0.330 RESID 151 (M): C 179.760 179.760 179.031 0.729 RESID 151 (M): CA 57.400 57.400 58.135 -0.735 RESID 151 (M): CB 31.080 31.080 31.618 -0.538 RESID 151 (M): H 8.800 8.800 8.281 0.519 RESID 152 (I): N 120.330 120.330 120.170 0.160 RESID 152 (I): HA 3.840 3.840 3.871 -0.031 RESID 152 (I): C 178.660 178.660 178.605 0.055 RESID 152 (I): CA 65.800 65.800 64.664 1.136 RESID 152 (I): CB 38.450 38.450 36.313 2.137 RESID 152 (I): H 8.540 8.540 8.953 -0.413 RESID 153 (K): N 118.930 118.930 118.941 -0.011 RESID 153 (K): HA 4.200 4.200 4.148 0.052 RESID 153 (K): C 179.650 179.650 179.526 0.124 RESID 153 (K): CA 59.980 59.980 58.070 1.910 RESID 153 (K): CB 33.540 33.540 31.994 1.546 RESID 153 (K): H 7.510 7.510 8.151 -0.641 RESID 154 (V): N 119.810 119.810 120.792 -0.982 RESID 154 (V): HA 3.630 3.630 3.703 -0.073 RESID 154 (V): C 178.350 178.350 177.935 0.415 RESID 154 (V): CA 67.230 67.230 66.002 1.228 RESID 154 (V): CB 32.740 32.740 30.908 1.832 RESID 154 (V): H 8.740 8.740 8.129 0.611 RESID 155 (Y): N 118.370 118.370 119.207 -0.837 RESID 155 (Y): HA 4.270 4.270 4.068 0.202 RESID 155 (Y): C 178.580 178.580 178.380 0.200 RESID 155 (Y): CA 62.910 62.910 62.321 0.589 RESID 155 (Y): CB 37.980 37.980 37.397 0.583 RESID 155 (Y): H 8.520 8.520 8.483 0.037 RESID 156 (E): N 119.900 119.900 119.448 0.452 RESID 156 (E): HA 4.180 4.180 4.045 0.135 RESID 156 (E): C 179.270 179.270 178.783 0.487 RESID 156 (E): CA 59.380 59.380 59.442 -0.062 RESID 156 (E): CB 30.210 30.210 29.431 0.779 RESID 156 (E): H 8.250 8.250 8.621 -0.371 RESID 157 (I): N 119.510 119.510 119.603 -0.093 RESID 157 (I): HA 4.080 4.080 3.892 0.188 RESID 157 (I): C 177.890 177.890 178.448 -0.558 RESID 157 (I): CA 63.310 63.310 63.400 -0.090 RESID 157 (I): CB 38.210 38.210 37.177 1.033 RESID 157 (I): H 7.630 7.630 7.811 -0.181 RESID 158 (T): N 114.240 114.240 115.857 -1.617 RESID 158 (T): HA 4.130 4.130 4.025 0.105 RESID 158 (T): C 175.530 175.530 176.409 -0.879 RESID 158 (T): CA 64.460 64.460 65.887 -1.427 RESID 158 (T): CB 69.610 69.610 68.930 0.680 RESID 158 (T): H 7.770 7.770 8.110 -0.340 RESID 159 (K): N 120.280 120.280 119.156 1.124 RESID 159 (K): HA 4.310 4.310 4.278 0.032 RESID 159 (K): C 177.420 177.420 177.474 -0.054 RESID 159 (K): CA 57.400 57.400 57.129 0.271 RESID 159 (K): CB 33.220 33.220 33.117 0.103 RESID 159 (K): H 7.890 7.890 8.289 -0.399 RESID 160 (G): N 107.910 107.910 108.769 -0.859 RESID 160 (G): C 174.430 174.430 174.286 0.144 RESID 160 (G): CA 45.980 45.980 45.610 0.370 RESID 160 (G): H 7.930 7.930 7.846 0.084 RESID 161 (T): N 113.570 113.570 114.805 -1.235 RESID 161 (T): HA 4.390 4.390 4.537 -0.147 RESID 161 (T): C 174.790 174.790 173.283 1.507 RESID 161 (T): CA 61.960 61.960 61.482 0.478 RESID 161 (T): CB 70.010 70.010 72.774 -2.764 RESID 161 (T): H 7.970 7.970 7.956 0.014 RESID 162 (V): N 121.980 121.980 125.328 -3.348 RESID 162 (V): HA 4.120 4.120 4.431 -0.311 RESID 162 (V): C 176.300 176.300 174.910 1.390 RESID 162 (V): CA 62.830 62.830 60.389 2.442 RESID 162 (V): CB 33.060 33.060 33.303 -0.243 RESID 162 (V): H 8.130 8.130 8.405 -0.275 RESID 163 (E): N 124.140 124.140 127.892 -3.752 RESID 163 (E): HA 4.310 4.310 4.584 -0.274 RESID 163 (E): C 176.870 176.870 175.520 1.350 RESID 163 (E): CA 57.080 57.080 54.513 2.567 RESID 163 (E): CB 30.440 30.440 32.924 -2.484 RESID 163 (E): H 8.490 8.490 9.405 -0.915 RESID 164 (S): N 116.800 116.800 120.416 -3.616 RESID 164 (S): HA 4.430 4.430 4.476 -0.046 RESID 164 (S): C 174.940 174.940 173.802 1.138 RESID 164 (S): CA 59.070 59.070 59.365 -0.295 RESID 164 (S): CB 64.220 64.220 62.340 1.880 RESID 164 (S): H 8.300 8.300 8.490 -0.190 RESID 165 (S): C 174.660 174.660 173.117 1.543 RESID 165 (S): CA 58.870 58.870 58.164 0.706 RESID 165 (S): CB 64.060 64.060 64.927 -0.868 RESID 166 (A): N 125.490 125.490 127.253 -1.763 RESID 166 (A): HA 4.350 4.350 4.037 0.313 RESID 166 (A): C 177.780 177.780 177.746 0.034 RESID 166 (A): CA 53.000 53.000 53.042 -0.042 RESID 166 (A): CB 19.340 19.340 18.251 1.089 RESID 166 (A): H 8.180 8.180 8.391 -0.211 RESID 167 (Q): N 118.690 118.690 121.480 -2.790 RESID 167 (Q): HA 4.340 4.340 4.197 0.143 RESID 167 (Q): C 176.680 176.680 177.872 -1.192 RESID 167 (Q): CA 56.250 56.250 57.599 -1.349 RESID 167 (Q): CB 29.650 29.650 29.505 0.145 RESID 167 (Q): H 8.170 8.170 8.660 -0.490 RESID 168 (G): N 109.670 109.670 106.866 2.804 RESID 168 (G): C 174.460 174.460 174.767 -0.307 RESID 168 (G): CA 45.670 45.670 45.560 0.110 RESID 168 (G): H 8.250 8.250 8.648 -0.398 RESID 169 (T): N 112.660 112.660 118.725 -6.065 RESID 169 (T): HA 4.360 4.360 3.967 0.393 RESID 169 (T): C 174.720 174.720 173.590 1.130 RESID 169 (T): CA 62.080 62.080 62.934 -0.854 RESID 169 (T): CB 69.930 69.930 67.433 2.497 RESID 169 (T): H 8.070 8.070 8.225 -0.155 RESID 170 (D): N 123.090 123.090 118.421 4.669 RESID 170 (D): HA 4.700 4.700 4.487 0.213 RESID 170 (D): C 176.130 176.130 175.145 0.985 RESID 170 (D): CA 54.780 54.780 54.206 0.574 RESID 170 (D): CB 42.260 42.260 41.896 0.364 RESID 170 (D): H 8.170 8.170 8.138 0.032 RESID 171 (S): N 117.110 117.110 111.823 5.287 RESID 171 (S): HA 4.430 4.430 4.456 -0.026 RESID 171 (S): C 174.770 174.770 174.243 0.527 RESID 171 (S): CA 57.960 57.960 57.502 0.458 RESID 171 (S): CB 64.940 64.940 64.354 0.586 RESID 171 (S): H 8.450 8.450 7.931 0.519 RESID 172 (E): N 122.970 122.970 122.020 0.950 RESID 172 (E): HA 4.030 4.030 3.964 0.066 RESID 172 (E): C 178.860 178.860 177.645 1.215 RESID 172 (E): CA 59.700 59.700 60.282 -0.582 RESID 172 (E): CB 29.650 29.650 29.705 -0.055 RESID 172 (E): H 8.830 8.830 8.944 -0.114 RESID 173 (E): N 119.750 119.750 119.739 0.011 RESID 173 (E): HA 3.980 3.980 4.076 -0.096 RESID 173 (E): C 178.920 178.920 178.929 -0.009 RESID 173 (E): CA 60.060 60.060 59.052 1.008 RESID 173 (E): CB 29.730 29.730 29.477 0.253 RESID 173 (E): H 8.580 8.580 8.641 -0.061 RESID 174 (L): N 121.860 121.860 120.320 1.540 RESID 174 (L): HA 4.180 4.180 4.011 0.169 RESID 174 (L): C 178.210 178.210 178.312 -0.102 RESID 174 (L): CA 57.880 57.880 57.966 -0.086 RESID 174 (L): CB 41.150 41.150 41.285 -0.135 RESID 174 (L): H 7.920 7.920 7.800 0.120 RESID 175 (K): N 118.740 118.740 119.189 -0.449 RESID 175 (K): HA 3.780 3.780 3.955 -0.175 RESID 175 (K): C 178.700 178.700 179.110 -0.410 RESID 175 (K): CA 61.170 61.170 60.196 0.974 RESID 175 (K): CB 32.430 32.430 32.342 0.088 RESID 175 (K): H 8.340 8.340 8.198 0.142 RESID 176 (T): N 113.820 113.820 117.026 -3.206 RESID 176 (T): HA 3.840 3.840 4.012 -0.172 RESID 176 (T): C 176.620 176.620 176.347 0.273 RESID 176 (T): CA 66.910 66.910 67.010 -0.100 RESID 176 (T): CB 69.610 69.610 68.597 1.013 RESID 176 (T): H 7.950 7.950 8.475 -0.525 RESID 177 (L): N 124.380 124.380 122.570 1.810 RESID 177 (L): HA 3.830 3.830 4.201 -0.371 RESID 177 (L): C 177.790 177.790 177.679 0.111 RESID 177 (L): CA 57.990 57.990 57.738 0.252 RESID 177 (L): CB 42.580 42.580 41.619 0.961 RESID 177 (L): H 7.480 7.480 7.891 -0.411 RESID 178 (L): N 117.230 117.230 119.500 -2.270 RESID 178 (L): HA 3.840 3.840 3.895 -0.055 RESID 178 (L): C 179.540 179.540 179.368 0.172 RESID 178 (L): CA 58.390 58.390 57.892 0.498 RESID 178 (L): CB 42.340 42.340 41.233 1.107 RESID 178 (L): H 8.670 8.670 8.463 0.207 RESID 179 (L): N 119.230 119.230 121.866 -2.636 RESID 179 (L): HA 4.080 4.080 4.268 -0.188 RESID 179 (L): C 179.310 179.310 179.467 -0.157 RESID 179 (L): CA 58.390 58.390 57.576 0.814 RESID 179 (L): CB 42.020 42.020 40.791 1.229 RESID 179 (L): H 7.940 7.940 8.476 -0.536 RESID 180 (K): N 121.910 121.910 120.783 1.127 RESID 180 (K): HA 4.190 4.190 4.087 0.103 RESID 180 (K): C 178.740 178.740 179.231 -0.491 RESID 180 (K): CA 59.180 59.180 59.163 0.017 RESID 180 (K): CB 31.870 31.870 32.050 -0.180 RESID 180 (K): H 7.420 7.420 8.096 -0.676 RESID 181 (F): N 118.220 118.220 118.952 -0.732 RESID 181 (F): HA 4.750 4.750 4.262 0.488 RESID 181 (F): C 178.520 178.520 177.662 0.858 RESID 181 (F): CA 57.080 57.080 60.459 -3.380 RESID 181 (F): CB 37.980 37.980 38.434 -0.453 RESID 181 (F): H 9.000 9.000 8.902 0.098 RESID 182 (S): N 113.300 113.300 114.566 -1.266 RESID 182 (S): HA 3.930 3.930 4.171 -0.241 RESID 182 (S): C 177.080 177.080 177.344 -0.264 RESID 182 (S): CA 62.000 62.000 62.205 -0.205 RESID 182 (S): CB 63.510 63.510 62.818 0.692 RESID 182 (S): H 8.620 8.620 8.650 -0.030 RESID 183 (E): N 121.540 121.540 122.271 -0.731 RESID 183 (E): HA 4.070 4.070 4.215 -0.145 RESID 183 (E): C 179.860 179.860 178.816 1.044 RESID 183 (E): CA 59.780 59.780 58.942 0.838 RESID 183 (E): CB 29.890 29.890 29.314 0.576 RESID 183 (E): H 8.250 8.250 8.466 -0.216 RESID 184 (D): N 121.740 121.740 121.257 0.483 RESID 184 (D): HA 4.510 4.510 4.439 0.071 RESID 184 (D): C 179.570 179.570 178.257 1.313 RESID 184 (D): CA 57.560 57.560 57.151 0.409 RESID 184 (D): CB 40.990 40.990 40.879 0.111 RESID 184 (D): H 8.840 8.840 8.635 0.205 RESID 185 (L): N 121.420 121.420 121.282 0.138 RESID 185 (L): HA 4.130 4.130 4.077 0.053 RESID 185 (L): C 178.840 178.840 178.426 0.414 RESID 185 (L): CA 58.230 58.230 58.222 0.008 RESID 185 (L): CB 42.650 42.650 41.631 1.019 RESID 185 (L): H 8.350 8.350 8.464 -0.114 RESID 186 (K): N 119.640 119.640 118.903 0.737 RESID 186 (K): HA 4.120 4.120 3.865 0.255 RESID 186 (K): C 178.820 178.820 178.838 -0.018 RESID 186 (K): CA 59.740 59.740 59.874 -0.134 RESID 186 (K): CB 32.510 32.510 32.284 0.226 RESID 186 (K): H 8.220 8.220 8.103 0.117 RESID 187 (A): N 120.160 120.160 122.023 -1.863 RESID 187 (A): HA 4.160 4.160 4.124 0.036 RESID 187 (A): C 180.450 180.450 180.031 0.419 RESID 187 (A): CA 55.140 55.140 55.279 -0.139 RESID 187 (A): CB 18.470 18.470 18.129 0.341 RESID 187 (A): H 8.010 8.010 8.052 -0.042 RESID 188 (E): N 117.930 117.930 117.898 0.032 RESID 188 (E): HA 4.180 4.180 4.014 0.166 RESID 188 (E): C 178.780 178.780 179.127 -0.347 RESID 188 (E): CA 58.830 58.830 58.682 0.148 RESID 188 (E): CB 29.970 29.970 29.014 0.956 RESID 188 (E): H 7.640 7.640 8.179 -0.539 RESID 189 (Q): N 117.230 117.230 120.475 -3.245 RESID 189 (Q): HA 4.230 4.230 4.055 0.175 RESID 189 (Q): C 179.190 179.190 178.191 0.999 RESID 189 (Q): CA 59.740 59.740 58.785 0.955 RESID 189 (Q): CB 29.650 29.650 28.550 1.100 RESID 189 (Q): H 8.280 8.280 8.256 0.024 RESID 190 (E): N 118.340 118.340 119.683 -1.343 RESID 190 (E): HA 4.120 4.120 3.762 0.358 RESID 190 (E): C 178.210 178.210 178.905 -0.695 RESID 190 (E): CA 58.750 58.750 58.700 0.050 RESID 190 (E): CB 29.970 29.970 29.125 0.845 RESID 190 (E): H 8.250 8.250 8.024 0.226 RESID 191 (L): N 118.930 118.930 122.255 -3.325 RESID 191 (L): HA 4.090 4.090 3.894 0.196 RESID 191 (L): C 178.500 178.500 178.322 0.178 RESID 191 (L): CA 57.000 57.000 58.658 -1.658 RESID 191 (L): CB 42.500 42.500 42.022 0.478 RESID 191 (L): H 7.530 7.530 7.936 -0.406 RESID 192 (H): N 115.650 115.650 116.431 -0.781 RESID 192 (H): HA 4.720 4.720 4.400 0.320 RESID 192 (H): C 176.090 176.090 177.391 -1.301 RESID 192 (H): CA 56.690 56.690 58.450 -1.760 RESID 192 (H): CB 30.760 30.760 30.491 0.270 RESID 192 (H): H 7.450 7.450 8.309 -0.859 RESID 193 (S): N 115.480 115.480 116.534 -1.054 RESID 193 (S): HA 4.310 4.310 4.007 0.303 RESID 193 (S): CA 60.180 60.180 61.790 -1.610 RESID 193 (S): CB 64.060 64.060 62.926 1.134 RESID 193 (S): H 8.020 8.020 8.295 -0.275 RESID 194 (E): C 177.410 177.410 178.996 -1.586 RESID 194 (E): CA 57.840 57.840 59.172 -1.332 RESID 194 (E): CB 29.890 29.890 29.667 0.223 RESID 195 (A): N 122.910 122.910 122.583 0.327 RESID 195 (A): HA 4.190 4.190 4.082 0.108 RESID 195 (A): C 178.610 178.610 179.352 -0.742 RESID 195 (A): CA 53.790 53.790 54.777 -0.987 RESID 195 (A): CB 19.260 19.260 18.647 0.613 RESID 195 (A): H 8.020 8.020 7.560 0.460 RESID 196 (K): N 117.770 117.770 115.748 2.022 RESID 196 (K): HA 4.260 4.260 4.346 -0.086 RESID 196 (K): C 177.400 177.400 176.095 1.305 RESID 196 (K): CA 57.000 57.000 54.515 2.485 RESID 196 (K): CB 32.740 32.740 32.098 0.642 RESID 196 (K): H 7.990 7.990 7.753 0.237 RESID 197 (G): N 109.010 109.010 109.094 -0.084 RESID 197 (G): C 175.770 175.770 175.461 0.309 RESID 197 (G): CA 46.100 46.100 44.969 1.131 RESID 197 (G): H 8.220 8.220 7.757 0.463 RESID 198 (G): N 109.150 109.150 111.104 -1.954 RESID 198 (G): C 174.760 174.760 175.253 -0.493 RESID 198 (G): CA 46.930 46.930 46.965 -0.035 RESID 198 (G): H 8.210 8.210 8.243 -0.033 RESID 199 (E): N 121.560 121.560 121.015 0.545 RESID 199 (E): HA 4.020 4.020 4.149 -0.129 RESID 199 (E): C 178.500 178.500 178.595 -0.095 RESID 199 (E): CA 59.900 59.900 59.523 0.377 RESID 199 (E): CB 29.570 29.570 28.282 1.288 RESID 199 (E): H 8.510 8.510 8.682 -0.172 RESID 200 (A): N 122.390 122.390 123.927 -1.537 RESID 200 (A): HA 4.200 4.200 4.175 0.025 RESID 200 (A): C 180.360 180.360 179.744 0.616 RESID 200 (A): CA 54.780 54.780 54.498 0.282 RESID 200 (A): CB 18.390 18.390 18.168 0.222 RESID 200 (A): H 8.190 8.190 7.796 0.394 RESID 201 (L): N 120.800 120.800 120.400 0.400 RESID 201 (L): HA 4.210 4.210 4.072 0.138 RESID 201 (L): C 179.270 179.270 178.714 0.556 RESID 201 (L): CA 57.680 57.680 57.693 -0.013 RESID 201 (L): CB 42.180 42.180 41.233 0.947 RESID 201 (L): H 7.720 7.720 8.522 -0.802 RESID 202 (L): N 120.680 120.680 120.502 0.178 RESID 202 (L): HA 3.980 3.980 3.983 -0.003 RESID 202 (L): C 179.030 179.030 178.940 0.090 RESID 202 (L): CA 58.430 58.430 57.613 0.817 RESID 202 (L): CB 41.620 41.620 41.492 0.128 RESID 202 (L): H 8.470 8.470 8.604 -0.134 RESID 203 (S): N 113.290 113.290 113.591 -0.301 RESID 203 (S): HA 4.180 4.180 4.121 0.059 RESID 203 (S): C 177.300 177.300 176.729 0.571 RESID 203 (S): CA 62.080 62.080 62.067 0.013 RESID 203 (S): CB 63.030 63.030 62.709 0.321 RESID 203 (S): H 8.210 8.210 8.323 -0.113 RESID 204 (S): N 117.500 117.500 118.028 -0.528 RESID 204 (S): HA 4.050 4.050 4.291 -0.241 RESID 204 (S): C 177.570 177.570 176.774 0.796 RESID 204 (S): CA 61.880 61.880 61.670 0.210 RESID 204 (S): CB 63.510 63.510 63.006 0.504 RESID 204 (S): H 7.730 7.730 8.117 -0.387 RESID 205 (M): N 122.500 122.500 121.102 1.398 RESID 205 (M): HA 4.140 4.140 4.360 -0.220 RESID 205 (M): C 177.680 177.680 177.859 -0.179 RESID 205 (M): CA 60.140 60.140 58.903 1.237 RESID 205 (M): CB 33.460 33.460 32.442 1.018 RESID 205 (M): H 8.170 8.170 8.652 -0.482 RESID 206 (K): N 121.410 121.410 120.635 0.775 RESID 206 (K): HA 3.750 3.750 4.018 -0.268 RESID 206 (K): C 178.780 178.780 178.933 -0.153 RESID 206 (K): CA 60.330 60.330 60.121 0.209 RESID 206 (K): CB 32.270 32.270 32.566 -0.296 RESID 206 (K): H 8.810 8.810 8.259 0.551 RESID 207 (T): N 116.580 116.580 117.080 -0.500 RESID 207 (T): HA 4.060 4.060 3.910 0.150 RESID 207 (T): C 176.730 176.730 176.754 -0.024 RESID 207 (T): CA 67.150 67.150 66.716 0.434 RESID 207 (T): CB 69.220 69.220 68.730 0.490 RESID 207 (T): H 7.930 7.930 8.164 -0.234 RESID 208 (Q): N 121.390 121.390 121.128 0.262 RESID 208 (Q): HA 4.060 4.060 4.052 0.008 RESID 208 (Q): C 178.550 178.550 178.211 0.339 RESID 208 (Q): CA 59.300 59.300 58.750 0.550 RESID 208 (Q): CB 28.860 28.860 28.258 0.602 RESID 208 (Q): H 7.600 7.600 8.498 -0.898 RESID 209 (H): N 122.360 122.360 118.489 3.871 RESID 209 (H): HA 3.830 3.830 4.380 -0.550 RESID 209 (H): C 176.390 176.390 177.481 -1.091 RESID 209 (H): CA 61.720 61.720 59.575 2.145 RESID 209 (H): CB 29.100 29.100 30.307 -1.207 RESID 209 (H): H 8.980 8.980 8.221 0.759 RESID 210 (D): N 120.740 120.740 120.190 0.550 RESID 210 (D): HA 4.350 4.350 4.399 -0.049 RESID 210 (D): C 179.490 179.490 178.418 1.072 RESID 210 (D): CA 57.920 57.920 58.009 -0.089 RESID 210 (D): CB 40.590 40.590 40.957 -0.367 RESID 210 (D): H 8.770 8.770 8.560 0.210 RESID 211 (E): N 119.010 119.010 121.449 -2.439 RESID 211 (E): HA 3.970 3.970 4.092 -0.122 RESID 211 (E): C 179.070 179.070 178.933 0.137 RESID 211 (E): CA 59.300 59.300 58.937 0.363 RESID 211 (E): CB 29.490 29.490 29.359 0.131 RESID 211 (E): H 7.850 7.850 8.377 -0.527 RESID 212 (L): N 122.500 122.500 120.232 2.268 RESID 212 (L): HA 4.070 4.070 4.049 0.021 RESID 212 (L): C 179.340 179.340 179.254 0.086 RESID 212 (L): CA 58.390 58.390 58.228 0.162 RESID 212 (L): CB 42.180 42.180 41.978 0.202 RESID 212 (L): H 8.070 8.070 8.131 -0.061 RESID 213 (L): N 118.110 118.110 118.241 -0.131 RESID 213 (L): HA 4.200 4.200 3.788 0.412 RESID 213 (L): C 179.610 179.610 179.050 0.560 RESID 213 (L): CA 58.750 58.750 57.773 0.977 RESID 213 (L): CB 41.230 41.230 41.171 0.059 RESID 213 (L): H 8.370 8.370 8.068 0.302 RESID 214 (K): N 117.290 117.290 120.337 -3.047 RESID 214 (K): HA 3.830 3.830 3.926 -0.096 RESID 214 (K): C 179.900 179.900 178.897 1.003 RESID 214 (K): CA 60.330 60.330 59.855 0.475 RESID 214 (K): CB 32.350 32.350 32.241 0.109 RESID 214 (K): H 7.560 7.560 8.332 -0.772 RESID 215 (K): N 120.330 120.330 119.532 0.798 RESID 215 (K): HA 4.020 4.020 4.039 -0.019 RESID 215 (K): C 180.550 180.550 179.032 1.518 RESID 215 (K): CA 60.100 60.100 59.269 0.831 RESID 215 (K): CB 32.740 32.740 31.954 0.786 RESID 215 (K): H 7.830 7.830 8.096 -0.266 RESID 216 (F): N 117.370 117.370 117.739 -0.369 RESID 216 (F): HA 4.080 4.080 4.208 -0.128 RESID 216 (F): C 178.200 178.200 177.236 0.964 RESID 216 (F): CA 62.120 62.120 61.056 1.064 RESID 216 (F): CB 39.720 39.720 38.493 1.227 RESID 216 (F): H 8.010 8.010 8.315 -0.305 RESID 217 (A): N 118.990 118.990 120.346 -1.356 RESID 217 (A): HA 4.110 4.110 4.147 -0.037 RESID 217 (A): C 177.330 177.330 178.219 -0.889 RESID 217 (A): CA 53.750 53.750 53.304 0.445 RESID 217 (A): CB 17.600 17.600 18.573 -0.973 RESID 217 (A): H 7.720 7.720 7.904 -0.184 RESID 218 (A): N 118.690 118.690 120.770 -2.080 RESID 218 (A): HA 4.360 4.360 4.328 0.032 RESID 218 (A): C 177.930 177.930 177.958 -0.028 RESID 218 (A): CA 52.090 52.090 52.696 -0.606 RESID 218 (A): CB 19.740 19.740 19.488 0.252 RESID 218 (A): H 7.280 7.280 7.669 -0.389 RESID 219 (L): N 119.980 119.980 121.484 -1.504 RESID 219 (L): HA 4.270 4.270 4.360 -0.090 RESID 219 (L): C 176.150 176.150 175.292 0.858 RESID 219 (L): CA 56.170 56.170 55.378 0.792 RESID 219 (L): CB 42.810 42.810 43.563 -0.753 RESID 219 (L): H 7.050 7.050 7.533 -0.483 RESID 220 (T): N 112.070 112.070 116.663 -4.593 RESID 220 (T): HA 4.700 4.700 4.956 -0.256 RESID 220 (T): C 173.400 173.400 173.143 0.257 RESID 220 (T): CA 58.190 58.190 58.101 0.089 RESID 220 (T): CB 70.960 70.960 70.050 0.910 RESID 220 (T): H 8.040 8.040 8.061 -0.021 RESID 221 (P): HA 4.710 4.710 4.590 0.120 RESID 221 (P): C 176.720 176.720 175.886 0.834 RESID 221 (P): CA 62.910 62.910 62.197 0.713 RESID 221 (P): CB 34.250 34.250 32.710 1.540 RESID 222 (T): N 120.460 120.460 118.407 2.053 RESID 222 (T): HA 4.250 4.250 4.371 -0.121 RESID 222 (T): C 175.190 175.190 174.861 0.329 RESID 222 (T): CA 64.650 64.650 62.817 1.833 RESID 222 (T): CB 70.410 70.410 68.203 2.207 RESID 222 (T): H 8.530 8.530 8.345 0.185 RESID 223 (F): N 122.260 122.260 123.790 -1.530 RESID 223 (F): HA 4.990 4.990 4.644 0.346 RESID 223 (F): C 172.560 172.560 174.727 -2.167 RESID 223 (F): CA 56.770 56.770 57.892 -1.122 RESID 223 (F): CB 40.590 40.590 39.410 1.180 RESID 223 (F): H 8.950 8.950 7.742 1.208 RESID 224 (L): N 123.440 123.440 120.252 3.188 RESID 224 (L): HA 4.670 4.670 4.548 0.122 RESID 224 (L): C 175.090 175.090 176.771 -1.681 RESID 224 (L): CA 54.030 54.030 54.165 -0.135 RESID 224 (L): CB 46.300 46.300 43.377 2.923 RESID 224 (L): H 7.210 7.210 7.237 -0.026 RESID 225 (T): N 113.010 113.010 111.130 1.880 RESID 225 (T): HA 4.790 4.790 4.563 0.227 RESID 225 (T): C 176.130 176.130 173.936 2.194 RESID 225 (T): CA 59.860 59.860 60.310 -0.450 RESID 225 (T): CB 72.860 72.860 71.360 1.500 RESID 225 (T): H 9.200 9.200 8.173 1.027 RESID 226 (S): N 115.350 115.350 115.984 -0.634 RESID 226 (S): C 177.410 177.410 176.197 1.213 RESID 226 (S): CA 57.400 57.400 57.718 -0.318 RESID 226 (S): CB 66.200 66.200 64.228 1.972 RESID 226 (S): H 8.830 8.830 8.358 0.472 RESID 227 (E): N 121.200 121.200 119.343 1.857 RESID 227 (E): HA 4.020 4.020 3.885 0.135 RESID 227 (E): C 177.680 177.680 177.556 0.124 RESID 227 (E): CA 59.500 59.500 58.748 0.752 RESID 227 (E): CB 29.570 29.570 29.408 0.162 RESID 227 (E): H 8.320 8.320 8.840 -0.520 RESID 228 (D): N 115.350 115.350 118.039 -2.689 RESID 228 (D): HA 4.550 4.550 4.439 0.111 RESID 228 (D): C 177.640 177.640 177.348 0.292 RESID 228 (D): CA 57.400 57.400 56.762 0.638 RESID 228 (D): CB 43.050 43.050 40.590 2.460 RESID 228 (D): H 7.570 7.570 8.333 -0.763 RESID 229 (I): N 108.150 108.150 113.040 -4.890 RESID 229 (I): HA 4.510 4.510 4.424 0.086 RESID 229 (I): C 173.130 173.130 176.054 -2.924 RESID 229 (I): CA 61.290 61.290 61.619 -0.329 RESID 229 (I): CB 39.400 39.400 39.755 -0.355 RESID 229 (I): H 7.190 7.190 7.781 -0.591 RESID 230 (S): N 115.290 115.290 117.651 -2.361 RESID 230 (S): HA 4.760 4.760 4.068 0.692 RESID 230 (S): C 176.060 176.060 175.051 1.009 RESID 230 (S): CA 57.920 57.920 56.647 1.274 RESID 230 (S): CB 66.120 66.120 61.226 4.894 RESID 230 (S): H 7.460 7.460 7.969 -0.509 RESID 231 (G): C 173.260 173.260 172.918 0.342 RESID 231 (G): CA 45.550 45.550 44.935 0.615 RESID 232 (Y): N 115.290 115.290 116.453 -1.163 RESID 232 (Y): HA 4.700 4.700 4.672 0.028 RESID 232 (Y): C 172.820 172.820 173.622 -0.802 RESID 232 (Y): CA 55.100 55.100 55.831 -0.731 RESID 232 (Y): CB 39.800 39.800 39.697 0.103 RESID 232 (Y): H 7.370 7.370 7.320 0.050 RESID 233 (L): N 120.980 120.980 122.292 -1.312 RESID 233 (L): HA 4.430 4.430 4.752 -0.322 RESID 233 (L): C 176.360 176.360 177.585 -1.225 RESID 233 (L): CA 55.660 55.660 53.291 2.369 RESID 233 (L): CB 40.430 40.430 41.623 -1.193 RESID 233 (L): H 8.830 8.830 8.164 0.666 RESID 234 (T): N 116.170 116.170 114.646 1.524 RESID 234 (T): HA 4.010 4.010 3.738 0.272 RESID 234 (T): C 173.070 173.070 174.085 -1.015 RESID 234 (T): CA 62.910 62.910 64.042 -1.132 RESID 234 (T): CB 70.170 70.170 69.369 0.801 RESID 234 (T): H 8.050 8.050 8.606 -0.556 RESID 235 (V): N 117.640 117.640 115.161 2.479 RESID 235 (V): HA 4.210 4.210 4.259 -0.049 RESID 235 (V): C 172.330 172.330 173.371 -1.041 RESID 235 (V): CA 58.750 58.750 57.511 1.238 RESID 235 (V): CB 35.880 35.880 32.088 3.792 RESID 235 (V): H 7.160 7.160 7.551 -0.391 RESID 236 (P): HA 4.190 4.190 4.590 -0.400 RESID 236 (P): C 173.710 173.710 175.649 -1.939 RESID 236 (P): CA 62.830 62.830 61.805 1.025 RESID 236 (P): CB 32.270 32.270 33.003 -0.733 RESID 237 (E): N 113.540 113.540 118.674 -5.134 RESID 237 (E): HA 4.380 4.380 3.947 0.433 RESID 237 (E): C 176.690 176.690 178.235 -1.545 RESID 237 (E): CA 53.750 53.750 55.212 -1.462 RESID 237 (E): CB 33.220 33.220 30.847 2.373 RESID 237 (E): H 7.930 7.930 8.301 -0.371 RESID 238 (Y): N 119.400 119.400 121.106 -1.706 RESID 238 (Y): HA 4.000 4.000 4.220 -0.220 RESID 238 (Y): C 177.610 177.610 176.325 1.285 RESID 238 (Y): CA 62.630 62.630 59.885 2.745 RESID 238 (Y): CB 37.740 37.740 38.130 -0.390 RESID 238 (Y): H 8.490 8.490 8.291 0.199 RESID 239 (G): N 104.160 104.160 103.360 0.800 RESID 239 (G): C 173.350 173.350 172.913 0.437 RESID 239 (G): CA 45.270 45.270 45.000 0.270 RESID 239 (G): H 7.960 7.960 7.816 0.144 RESID 240 (A): N 121.860 121.860 124.160 -2.300 RESID 240 (A): HA 4.170 4.170 4.866 -0.696 RESID 240 (A): C 172.160 172.160 174.883 -2.723 RESID 240 (A): CA 50.110 50.110 49.100 1.010 RESID 240 (A): CB 20.930 20.930 19.630 1.300 RESID 240 (A): H 6.910 6.910 7.858 -0.948 RESID 241 (P): HA 4.550 4.550 3.991 0.559 RESID 241 (P): C 176.610 176.610 174.979 1.631 RESID 241 (P): CA 61.520 61.520 62.471 -0.951 RESID 241 (P): CB 33.300 33.300 31.696 1.604 RESID 242 (M): N 114.000 114.000 124.047 -10.047 RESID 242 (M): HA 4.390 4.390 4.719 -0.329 RESID 242 (M): C 173.960 173.960 174.472 -0.512 RESID 242 (M): CA 54.660 54.660 53.538 1.122 RESID 242 (M): CB 34.170 34.170 36.243 -2.074 RESID 242 (M): H 8.040 8.040 8.213 -0.173 RESID 243 (N): N 119.570 119.570 124.481 -4.911 RESID 243 (N): HA 4.940 4.940 4.819 0.121 RESID 243 (N): C 174.320 174.320 175.462 -1.142 RESID 243 (N): CA 53.080 53.080 52.256 0.824 RESID 243 (N): CB 38.850 38.850 38.848 0.002 RESID 243 (N): H 7.960 7.960 8.356 -0.396 RESID 244 (A): N 132.250 132.250 128.758 3.492 RESID 244 (A): C 181.580 181.580 178.602 2.978 RESID 244 (A): CA 55.770 55.770 55.406 0.364 RESID 244 (A): CB 19.030 19.030 18.718 0.312 RESID 244 (A): H 12.110 12.110 8.666 3.444 RESID 245 (A): N 125.780 125.780 121.073 4.707 RESID 245 (A): HA 3.870 3.870 3.970 -0.100 RESID 245 (A): C 180.640 180.640 179.460 1.180 RESID 245 (A): CA 55.660 55.660 55.128 0.532 RESID 245 (A): CB 17.840 17.840 17.960 -0.120 RESID 245 (A): H 10.240 10.240 8.362 1.878 RESID 246 (K): N 119.810 119.810 119.120 0.690 RESID 246 (K): HA 3.830 3.830 4.055 -0.225 RESID 246 (K): C 180.500 180.500 178.086 2.414 RESID 246 (K): CA 59.900 59.900 58.980 0.920 RESID 246 (K): CB 31.320 31.320 32.131 -0.811 RESID 246 (K): H 8.470 8.470 7.826 0.644 RESID 247 (W): N 121.170 121.170 120.999 0.171 RESID 247 (W): HA 4.620 4.620 4.242 0.378 RESID 247 (W): C 176.510 176.510 178.066 -1.556 RESID 247 (W): CA 59.820 59.820 59.841 -0.021 RESID 247 (W): CB 29.570 29.570 29.550 0.020 RESID 247 (W): H 8.330 8.330 8.284 0.046 RESID 248 (A): N 119.130 119.130 120.333 -1.203 RESID 248 (A): HA 4.540 4.540 3.719 0.821 RESID 248 (A): C 182.110 182.110 179.358 2.752 RESID 248 (A): CA 54.190 54.190 55.108 -0.918 RESID 248 (A): CB 18.710 18.710 18.110 0.600 RESID 248 (A): H 7.990 7.990 8.651 -0.661 RESID 249 (K): N 116.000 116.000 119.296 -3.296 RESID 249 (K): HA 3.970 3.970 4.090 -0.120 RESID 249 (K): C 179.380 179.380 178.908 0.472 RESID 249 (K): CA 58.710 58.710 59.282 -0.573 RESID 249 (K): CB 32.510 32.510 32.821 -0.311 RESID 249 (K): H 6.900 6.900 7.818 -0.918 RESID 250 (V): N 122.270 122.270 115.447 6.823 RESID 250 (V): HA 3.340 3.340 3.796 -0.456 RESID 250 (V): C 178.160 178.160 177.756 0.404 RESID 250 (V): CA 66.760 66.760 65.798 0.962 RESID 250 (V): CB 30.840 30.840 31.608 -0.767 RESID 250 (V): H 7.050 7.050 8.321 -1.271 RESID 251 (E): N 120.520 120.520 120.835 -0.315 RESID 251 (E): HA 3.180 3.180 3.909 -0.729 RESID 251 (E): C 179.480 179.480 178.889 0.591 RESID 251 (E): CA 60.690 60.690 58.910 1.780 RESID 251 (E): CB 28.070 28.070 28.668 -0.598 RESID 251 (E): H 8.020 8.020 8.591 -0.571 RESID 252 (G): N 102.930 102.930 107.081 -4.151 RESID 252 (G): C 176.920 176.920 176.513 0.407 RESID 252 (G): CA 47.410 47.410 47.080 0.330 RESID 252 (G): H 7.830 7.830 8.071 -0.241 RESID 253 (M): N 123.200 123.200 121.906 1.294 RESID 253 (M): HA 4.250 4.250 4.040 0.210 RESID 253 (M): C 179.370 179.370 178.296 1.074 RESID 253 (M): CA 59.300 59.300 59.372 -0.072 RESID 253 (M): CB 33.930 33.930 32.508 1.422 RESID 253 (M): H 7.890 7.890 7.798 0.092 RESID 254 (I): N 120.150 120.150 119.817 0.333 RESID 254 (I): HA 3.560 3.560 3.700 -0.140 RESID 254 (I): C 177.250 177.250 178.197 -0.947 RESID 254 (I): CA 66.520 66.520 65.655 0.865 RESID 254 (I): CB 38.290 38.290 37.684 0.606 RESID 254 (I): H 8.260 8.260 8.192 0.068 RESID 255 (H): N 119.810 119.810 118.448 1.362 RESID 255 (H): HA 4.000 4.000 4.238 -0.238 RESID 255 (H): C 176.460 176.460 177.410 -0.950 RESID 255 (H): CA 60.330 60.330 59.777 0.553 RESID 255 (H): CB 31.630 31.630 29.918 1.712 RESID 255 (H): H 8.900 8.900 8.897 0.003 RESID 256 (G): N 103.160 103.160 107.512 -4.352 RESID 256 (G): C 176.320 176.320 176.159 0.161 RESID 256 (G): CA 46.890 46.890 46.896 -0.006 RESID 256 (G): H 8.030 8.030 8.233 -0.203 RESID 257 (K): N 119.510 119.510 122.759 -3.249 RESID 257 (K): HA 4.000 4.000 4.085 -0.085 RESID 257 (K): C 178.660 178.660 179.437 -0.777 RESID 257 (K): CA 56.490 56.490 57.370 -0.880 RESID 257 (K): CB 31.550 31.550 31.551 -0.001 RESID 257 (K): H 7.120 7.120 7.899 -0.779 RESID 258 (L): N 120.570 120.570 119.870 0.700 RESID 258 (L): HA 3.930 3.930 3.973 -0.043 RESID 258 (L): C 177.230 177.230 176.513 0.717 RESID 258 (L): CA 57.520 57.520 57.455 0.066 RESID 258 (L): CB 42.970 42.970 42.061 0.909 RESID 258 (L): H 8.060 8.060 8.179 -0.119 RESID 259 (E): N 114.590 114.590 114.446 0.144 RESID 259 (E): HA 4.280 4.280 4.280 -0.000 RESID 259 (E): C 176.230 176.230 176.706 -0.476 RESID 259 (E): CA 55.340 55.340 55.410 -0.070 RESID 259 (E): CB 29.330 29.330 29.372 -0.042 RESID 259 (E): H 7.330 7.330 7.662 -0.333 RESID 260 (S): N 115.240 115.240 117.575 -2.335 RESID 260 (S): HA 4.490 4.490 4.408 0.082 RESID 260 (S): C 173.770 173.770 175.700 -1.930 RESID 260 (S): CA 58.350 58.350 58.138 0.212 RESID 260 (S): CB 65.090 65.090 63.917 1.173 RESID 260 (S): H 7.130 7.130 7.697 -0.567 RESID 261 (S): C 174.600 174.600 175.080 -0.480 RESID 261 (S): CA 59.980 59.980 60.916 -0.936 RESID 261 (S): CB 63.750 63.750 63.226 0.524 RESID 262 (E): N 121.800 121.800 119.707 2.093 RESID 262 (E): HA 4.470 4.470 4.393 0.077 RESID 262 (E): C 174.650 174.650 174.743 -0.093 RESID 262 (E): CA 55.620 55.620 56.089 -0.469 RESID 262 (E): CB 30.210 30.210 31.169 -0.959 RESID 262 (E): H 7.840 7.840 7.915 -0.075 RESID 263 (V): N 124.080 124.080 126.895 -2.815 RESID 263 (V): HA 4.250 4.250 4.267 -0.017 RESID 263 (V): C 174.460 174.460 174.111 0.349 RESID 263 (V): CA 59.820 59.820 59.642 0.178 RESID 263 (V): CB 33.620 33.620 32.950 0.670 RESID 263 (V): H 8.020 8.020 8.392 -0.372 RESID 264 (P): HA 4.520 4.520 4.471 0.049 RESID 266 (N): C 176.490 176.490 177.446 -0.956 RESID 266 (N): CA 54.780 54.780 55.192 -0.412 RESID 266 (N): CB 38.060 38.060 37.541 0.519 RESID 267 (L): N 120.680 120.680 121.818 -1.138 RESID 267 (L): HA 4.010 4.010 3.942 0.068 RESID 267 (L): C 178.050 178.050 178.401 -0.351 RESID 267 (L): CA 58.830 58.830 57.745 1.085 RESID 267 (L): CB 42.340 42.340 41.604 0.736 RESID 267 (L): H 7.660 7.660 7.834 -0.174 RESID 268 (K): N 116.740 116.740 119.538 -2.798 RESID 268 (K): HA 3.730 3.730 3.899 -0.169 RESID 268 (K): C 178.520 178.520 178.732 -0.212 RESID 268 (K): CA 61.800 61.800 58.996 2.804 RESID 268 (K): CB 32.110 32.110 31.803 0.307 RESID 268 (K): H 8.280 8.280 8.612 -0.332 RESID 269 (A): N 121.270 121.270 121.910 -0.640 RESID 269 (A): HA 4.240 4.240 4.097 0.143 RESID 269 (A): C 180.890 180.890 179.546 1.344 RESID 269 (A): CA 55.180 55.180 55.102 0.078 RESID 269 (A): CB 18.470 18.470 18.386 0.084 RESID 269 (A): H 7.710 7.710 7.826 -0.116 RESID 270 (L): N 119.980 119.980 119.378 0.602 RESID 270 (L): HA 4.090 4.090 3.853 0.237 RESID 270 (L): C 179.330 179.330 179.302 0.028 RESID 270 (L): CA 58.070 58.070 57.863 0.207 RESID 270 (L): CB 42.420 42.420 41.334 1.086 RESID 270 (L): H 7.750 7.750 8.087 -0.337 RESID 271 (V): N 118.450 118.450 119.231 -0.781 RESID 271 (V): HA 3.830 3.830 3.852 -0.022 RESID 271 (V): C 177.110 177.110 177.934 -0.824 RESID 271 (V): CA 67.710 67.710 67.096 0.614 RESID 271 (V): CB 31.710 31.710 31.558 0.152 RESID 271 (V): H 8.560 8.560 8.623 -0.063 RESID 272 (A): N 122.560 122.560 121.999 0.561 RESID 272 (A): HA 3.880 3.880 4.011 -0.131 RESID 272 (A): C 178.700 178.700 179.718 -1.018 RESID 272 (A): CA 56.130 56.130 55.663 0.467 RESID 272 (A): CB 18.390 18.390 18.016 0.374 RESID 272 (A): H 8.120 8.120 8.286 -0.166 RESID 273 (E): N 117.290 117.290 118.773 -1.483 RESID 273 (E): HA 3.990 3.990 4.085 -0.095 RESID 273 (E): C 178.630 178.630 179.233 -0.603 RESID 273 (E): CA 60.140 60.140 59.188 0.952 RESID 273 (E): CB 29.970 29.970 29.387 0.582 RESID 273 (E): H 7.670 7.670 8.261 -0.591 RESID 274 (L): N 120.450 120.450 122.064 -1.614 RESID 274 (L): HA 4.000 4.000 4.150 -0.150 RESID 274 (L): C 178.400 178.400 179.086 -0.686 RESID 274 (L): CA 58.910 58.910 58.263 0.647 RESID 274 (L): CB 43.530 43.530 42.156 1.374 RESID 274 (L): H 8.420 8.420 8.221 0.199 RESID 275 (I): N 117.580 117.580 120.581 -3.001 RESID 275 (I): HA 3.530 3.530 3.596 -0.066 RESID 275 (I): C 178.850 178.850 178.172 0.678 RESID 275 (I): CA 66.080 66.080 66.153 -0.073 RESID 275 (I): CB 38.770 38.770 37.883 0.887 RESID 275 (I): H 8.700 8.700 8.505 0.195 RESID 276 (E): N 119.100 119.100 119.305 -0.205 RESID 276 (E): HA 4.000 4.000 3.975 0.025 RESID 276 (E): C 178.540 178.540 179.361 -0.821 RESID 276 (E): CA 60.450 60.450 59.840 0.610 RESID 276 (E): CB 30.520 30.520 29.643 0.877 RESID 276 (E): H 7.950 7.950 8.417 -0.467 RESID 277 (L): N 120.590 120.590 119.881 0.709 RESID 277 (L): HA 4.220 4.220 4.178 0.042 RESID 277 (L): C 179.520 179.520 179.063 0.457 RESID 277 (L): CA 58.350 58.350 57.770 0.580 RESID 277 (L): CB 43.290 43.290 41.000 2.290 RESID 277 (L): H 8.550 8.550 8.432 0.118 RESID 278 (R): N 116.470 116.470 120.531 -4.061 RESID 278 (R): HA 3.740 3.740 3.982 -0.242 RESID 278 (R): C 179.190 179.190 178.608 0.582 RESID 278 (R): CA 61.680 61.680 59.345 2.335 RESID 278 (R): CB 31.400 31.400 30.055 1.345 RESID 278 (R): H 8.590 8.590 8.792 -0.202 RESID 279 (A): N 120.470 120.470 122.507 -2.037 RESID 279 (A): HA 3.910 3.910 4.074 -0.164 RESID 279 (A): C 181.350 181.350 179.907 1.443 RESID 279 (A): CA 55.700 55.700 55.194 0.506 RESID 279 (A): CB 17.280 17.280 18.530 -1.250 RESID 279 (A): H 8.050 8.050 8.306 -0.256 RESID 280 (Q): N 120.070 120.070 118.130 1.940 RESID 280 (Q): HA 4.020 4.020 4.053 -0.033 RESID 280 (Q): C 179.490 179.490 178.823 0.667 RESID 280 (Q): CA 59.300 59.300 58.745 0.555 RESID 280 (Q): CB 29.180 29.180 28.772 0.408 RESID 280 (Q): H 8.300 8.300 8.111 0.189 RESID 281 (M): N 119.810 119.810 119.300 0.510 RESID 281 (M): HA 3.730 3.730 4.216 -0.486 RESID 281 (M): C 177.490 177.490 178.677 -1.187 RESID 281 (M): CA 60.690 60.690 58.374 2.316 RESID 281 (M): CB 33.930 33.930 32.322 1.608 RESID 281 (M): H 8.420 8.420 8.755 -0.335 RESID 282 (M): N 114.000 114.000 118.883 -4.883 RESID 282 (M): HA 3.880 3.880 4.285 -0.405 RESID 282 (M): C 177.650 177.650 178.275 -0.625 RESID 282 (M): CA 58.670 58.670 57.786 0.884 RESID 282 (M): CB 33.300 33.300 31.581 1.719 RESID 282 (M): H 7.890 7.890 8.419 -0.529 RESID 283 (A): N 119.970 119.970 122.775 -2.805 RESID 283 (A): HA 4.140 4.140 4.069 0.071 RESID 283 (A): C 180.580 180.580 179.251 1.329 RESID 283 (A): CA 54.110 54.110 55.113 -1.003 RESID 283 (A): CB 17.680 17.680 18.189 -0.509 RESID 283 (A): H 7.580 7.580 8.093 -0.513 RESID 284 (L): N 120.920 120.920 118.744 2.176 RESID 284 (L): HA 3.960 3.960 4.227 -0.267 RESID 284 (L): C 177.910 177.910 179.190 -1.280 RESID 284 (L): CA 57.920 57.920 57.455 0.465 RESID 284 (L): CB 42.500 42.500 42.088 0.412 RESID 284 (L): H 7.460 7.460 8.086 -0.626 RESID 285 (L): N 116.470 116.470 121.821 -5.351 RESID 285 (L): HA 3.680 3.680 3.992 -0.312 RESID 285 (L): C 178.310 178.310 177.715 0.595 RESID 285 (L): CA 57.440 57.440 58.163 -0.723 RESID 285 (L): CB 43.050 43.050 42.143 0.907 RESID 285 (L): H 6.980 6.980 8.523 -1.543 RESID 286 (Y): N 111.080 111.080 113.280 -2.200 RESID 286 (Y): HA 4.900 4.900 4.668 0.232 RESID 286 (Y): C 176.090 176.090 176.547 -0.457 RESID 286 (Y): CA 56.050 56.050 56.704 -0.654 RESID 286 (Y): CB 40.910 40.910 38.055 2.855 RESID 286 (Y): H 7.660 7.660 8.156 -0.496 RESID 287 (G): N 108.260 108.260 111.585 -3.325 RESID 287 (G): CA 44.320 44.320 44.243 0.077 RESID 287 (G): H 7.750 7.750 7.791 -0.041 RESID 289 (I): HA 3.490 3.490 4.225 -0.735 RESID 289 (I): CA 63.580 63.580 60.997 2.583 RESID 289 (I): CB 38.280 38.280 37.553 0.727 RESID 290 (G): CA 45.740 45.740 44.814 0.926 N HA C CA CB H RESID 71 (T): -3.252 -0.079 0.026 0.145 1.184 -0.894 RESID 72 (L): -0.703 ----- -1.172 -0.540 1.075 0.419 RESID 73 (D): -2.933 -0.059 0.484 0.063 0.278 -0.252 RESID 74 (V): 2.793 0.158 1.082 -0.113 0.078 -0.132 RESID 75 (L): 0.910 0.146 0.006 0.077 1.643 -0.139 RESID 76 (R): -1.292 -0.140 -0.547 2.050 1.087 -0.383 RESID 77 (G): -2.895 ----- -0.609 0.218 ----- -0.967 RESID 78 (E): -2.511 0.101 -0.222 0.116 2.184 -0.188 RESID 79 (L): -4.627 0.609 0.409 -1.998 3.161 -0.099 RESID 80 (R): 1.299 -0.195 -0.368 2.036 1.300 -0.558 RESID 81 (G): 1.500 ----- -2.316 1.079 ----- 0.515 RESID 82 (Q): ----- ----- 1.227 -0.238 0.308 ----- RESID 83 (R): -1.175 -0.174 -0.856 0.394 -0.124 -0.848 RESID 84 (E): -2.030 -0.205 -0.412 1.638 0.230 -0.152 RESID 85 (A): 0.343 0.066 0.536 0.370 -0.218 0.227 RESID 86 (F): -0.209 0.108 0.158 -0.162 0.232 -0.702 RESID 87 (L): -2.257 0.016 0.346 -0.165 0.430 -0.879 RESID 88 (S): -1.326 0.002 -0.864 0.237 ----- -0.154 RESID 89 (E): -1.624 0.069 0.289 -0.118 0.066 -0.464 RESID 90 (I): 0.521 -0.278 -1.158 0.384 -0.335 -0.741 RESID 91 (I): -2.113 -0.416 -0.097 2.828 0.516 -0.400 RESID 92 (K): -2.064 -0.083 -0.854 0.887 0.727 -0.744 RESID 93 (S): -1.298 0.277 0.115 -3.039 2.103 -0.050 RESID 94 (D): -1.667 0.126 1.878 0.755 1.166 -0.024 RESID 95 (G): 1.298 ----- -0.571 -0.416 ----- 0.687 RESID 97 (F): ----- 0.323 -0.559 0.112 -0.688 ----- RESID 98 (T): -4.099 0.246 2.115 -0.692 0.632 -0.179 RESID 99 (I): -6.259 0.107 -0.298 -3.811 -0.922 1.035 RESID 100 (L): -0.574 0.101 2.414 -0.289 -0.546 -0.911 RESID 101 (Q): 2.827 -0.156 ----- 0.406 2.968 0.021 RESID 102 (L): ----- ----- -0.513 0.971 -0.330 ----- RESID 103 (V): -0.228 -0.072 -0.016 -0.555 0.647 0.047 RESID 104 (G): 1.128 ----- -0.999 0.975 ----- -0.445 RESID 105 (Y): -1.875 -0.636 -0.836 4.218 -0.431 0.035 RESID 106 (L): -0.742 -0.057 -0.242 0.608 1.553 -0.741 RESID 107 (R): -2.093 -0.223 1.116 0.011 1.316 0.203 RESID 108 (V): 2.385 -0.255 0.091 1.026 -1.331 0.376 RESID 109 (V): -7.606 0.720 -2.422 -3.418 -1.269 -0.189 RESID 110 (D): 4.361 0.340 -0.331 2.187 3.928 -1.159 RESID 111 (T): -8.766 1.051 -1.706 -4.433 1.068 -1.530 RESID 112 (D): -4.349 -0.403 1.055 0.331 -1.419 0.976 RESID 113 (L): 2.751 -0.018 3.559 -0.542 -0.851 1.967 RESID 114 (L): 1.088 0.018 1.282 0.209 -0.499 0.677 RESID 115 (L): 0.784 -0.407 -2.170 1.426 3.240 0.346 RESID 116 (K): -2.811 -0.166 0.872 0.175 -0.330 -0.360 RESID 117 (V): 1.146 -0.537 0.567 2.673 -1.194 -0.016 RESID 118 (D): 6.304 -0.294 0.944 0.860 0.983 0.303 RESID 119 (S): 3.185 -0.095 1.332 0.381 0.659 -0.273 RESID 120 (T): 7.267 0.053 0.798 1.641 0.040 0.158 RESID 121 (K): -0.556 -0.068 -0.128 0.662 2.176 -0.753 RESID 122 (V): 5.174 -0.678 1.691 3.209 1.327 -0.206 RESID 123 (D): 0.875 0.098 0.330 0.049 1.075 0.075 RESID 124 (E): 0.263 -0.111 0.846 0.987 0.551 0.197 RESID 125 (A): -1.395 -0.341 -0.807 0.575 1.677 -0.079 RESID 126 (G): 0.383 ----- -0.135 0.682 ----- -0.255 RESID 127 (K): -1.148 -0.078 1.812 0.965 0.698 -0.120 RESID 128 (K): -0.268 -0.007 0.863 0.002 0.184 -0.691 RESID 129 (V): 0.235 -0.201 -0.633 0.109 0.206 -0.185 RESID 130 (K): 0.029 -0.286 -0.126 0.724 1.483 0.406 RESID 131 (A): -3.944 0.157 1.416 0.068 0.277 -0.424 RESID 132 (Y): 0.043 0.268 -1.079 0.149 0.080 -0.149 RESID 133 (L): -2.522 0.220 -0.144 -0.585 -1.373 -0.430 RESID 134 (E): 1.181 -0.290 1.338 1.239 0.347 0.116 RESID 135 (K): 1.936 -0.074 0.484 0.711 -0.327 -0.077 RESID 136 (I): -2.321 0.086 -1.376 0.589 -1.078 -0.277 RESID 137 (G): -1.887 ----- 1.428 0.746 ----- -0.394 RESID 138 (I): 4.250 -0.238 -0.844 0.619 -2.052 0.347 RESID 139 (R): -0.061 0.077 0.193 -0.648 0.470 -0.314 RESID 140 (G): -5.519 ----- 0.240 1.818 ----- -0.380 RESID 141 (D): ----- -0.071 -0.879 0.424 -1.103 ----- RESID 142 (S): -1.521 0.001 -0.303 -0.490 2.636 -0.282 RESID 143 (V): 3.814 -0.274 -1.034 1.164 -0.202 0.519 RESID 144 (E): 0.451 -0.584 -1.489 4.534 -0.287 1.163 RESID 145 (A): -3.799 0.041 0.819 0.173 1.229 -0.482 RESID 146 (A): -1.824 0.139 0.061 0.081 0.408 0.012 RESID 147 (L): -0.592 -0.151 0.640 0.532 1.357 0.132 RESID 148 (D): 1.274 0.291 0.729 0.205 -0.208 0.185 RESID 149 (N): 0.630 0.189 0.161 -0.944 -0.087 -0.339 RESID 150 (L): -0.973 0.135 -1.340 0.756 0.018 -0.098 RESID 151 (M): -2.286 0.330 0.729 -0.735 -0.538 0.519 RESID 152 (I): 0.160 -0.031 0.055 1.136 2.137 -0.413 RESID 153 (K): -0.011 0.052 0.124 1.910 1.546 -0.641 RESID 154 (V): -0.982 -0.073 0.415 1.228 1.832 0.611 RESID 155 (Y): -0.837 0.202 0.200 0.589 0.583 0.037 RESID 156 (E): 0.452 0.135 0.487 -0.062 0.779 -0.371 RESID 157 (I): -0.093 0.188 -0.558 -0.090 1.033 -0.181 RESID 158 (T): -1.617 0.105 -0.879 -1.427 0.680 -0.340 RESID 159 (K): 1.124 0.032 -0.054 0.271 0.103 -0.399 RESID 160 (G): -0.859 ----- 0.144 0.370 ----- 0.084 RESID 161 (T): -1.235 -0.147 1.507 0.478 -2.764 0.014 RESID 162 (V): -3.348 -0.311 1.390 2.442 -0.243 -0.275 RESID 163 (E): -3.752 -0.274 1.350 2.567 -2.484 -0.915 RESID 164 (S): -3.616 -0.046 1.138 -0.295 1.880 -0.190 RESID 165 (S): ----- ----- 1.543 0.706 -0.868 ----- RESID 166 (A): -1.763 0.313 0.034 -0.042 1.089 -0.211 RESID 167 (Q): -2.790 0.143 -1.192 -1.349 0.145 -0.490 RESID 168 (G): 2.804 ----- -0.307 0.110 ----- -0.398 RESID 169 (T): -6.065 0.393 1.130 -0.854 2.497 -0.155 RESID 170 (D): 4.669 0.213 0.985 0.574 0.364 0.032 RESID 171 (S): 5.287 -0.026 0.527 0.458 0.586 0.519 RESID 172 (E): 0.950 0.066 1.215 -0.582 -0.055 -0.114 RESID 173 (E): 0.011 -0.096 -0.009 1.008 0.253 -0.061 RESID 174 (L): 1.540 0.169 -0.102 -0.086 -0.135 0.120 RESID 175 (K): -0.449 -0.175 -0.410 0.974 0.088 0.142 RESID 176 (T): -3.206 -0.172 0.273 -0.100 1.013 -0.525 RESID 177 (L): 1.810 -0.371 0.111 0.252 0.961 -0.411 RESID 178 (L): -2.270 -0.055 0.172 0.498 1.107 0.207 RESID 179 (L): -2.636 -0.188 -0.157 0.814 1.229 -0.536 RESID 180 (K): 1.127 0.103 -0.491 0.017 -0.180 -0.676 RESID 181 (F): -0.732 0.488 0.858 -3.380 -0.453 0.098 RESID 182 (S): -1.266 -0.241 -0.264 -0.205 0.692 -0.030 RESID 183 (E): -0.731 -0.145 1.044 0.838 0.576 -0.216 RESID 184 (D): 0.483 0.071 1.313 0.409 0.111 0.205 RESID 185 (L): 0.138 0.053 0.414 0.008 1.019 -0.114 RESID 186 (K): 0.737 0.255 -0.018 -0.134 0.226 0.117 RESID 187 (A): -1.863 0.036 0.419 -0.139 0.341 -0.042 RESID 188 (E): 0.032 0.166 -0.347 0.148 0.956 -0.539 RESID 189 (Q): -3.245 0.175 0.999 0.955 1.100 0.024 RESID 190 (E): -1.343 0.358 -0.695 0.050 0.845 0.226 RESID 191 (L): -3.325 0.196 0.178 -1.658 0.478 -0.406 RESID 192 (H): -0.781 0.320 -1.301 -1.760 0.270 -0.859 RESID 193 (S): -1.054 0.303 ----- -1.610 1.134 -0.275 RESID 194 (E): ----- ----- -1.586 -1.332 0.223 ----- RESID 195 (A): 0.327 0.108 -0.742 -0.987 0.613 0.460 RESID 196 (K): 2.022 -0.086 1.305 2.485 0.642 0.237 RESID 197 (G): -0.084 ----- 0.309 1.131 ----- 0.463 RESID 198 (G): -1.954 ----- -0.493 -0.035 ----- -0.033 RESID 199 (E): 0.545 -0.129 -0.095 0.377 1.288 -0.172 RESID 200 (A): -1.537 0.025 0.616 0.282 0.222 0.394 RESID 201 (L): 0.400 0.138 0.556 -0.013 0.947 -0.802 RESID 202 (L): 0.178 -0.003 0.090 0.817 0.128 -0.134 RESID 203 (S): -0.301 0.059 0.571 0.013 0.321 -0.113 RESID 204 (S): -0.528 -0.241 0.796 0.210 0.504 -0.387 RESID 205 (M): 1.398 -0.220 -0.179 1.237 1.018 -0.482 RESID 206 (K): 0.775 -0.268 -0.153 0.209 -0.296 0.551 RESID 207 (T): -0.500 0.150 -0.024 0.434 0.490 -0.234 RESID 208 (Q): 0.262 0.008 0.339 0.550 0.602 -0.898 RESID 209 (H): 3.871 -0.550 -1.091 2.145 -1.207 0.759 RESID 210 (D): 0.550 -0.049 1.072 -0.089 -0.367 0.210 RESID 211 (E): -2.439 -0.122 0.137 0.363 0.131 -0.527 RESID 212 (L): 2.268 0.021 0.086 0.162 0.202 -0.061 RESID 213 (L): -0.131 0.412 0.560 0.977 0.059 0.302 RESID 214 (K): -3.047 -0.096 1.003 0.475 0.109 -0.772 RESID 215 (K): 0.798 -0.019 1.518 0.831 0.786 -0.266 RESID 216 (F): -0.369 -0.128 0.964 1.064 1.227 -0.305 RESID 217 (A): -1.356 -0.037 -0.889 0.445 -0.973 -0.184 RESID 218 (A): -2.080 0.032 -0.028 -0.606 0.252 -0.389 RESID 219 (L): -1.504 -0.090 0.858 0.792 -0.753 -0.483 RESID 220 (T): -4.593 -0.256 0.257 0.089 0.910 -0.021 RESID 221 (P): ----- 0.120 0.834 0.713 1.540 ----- RESID 222 (T): 2.053 -0.121 0.329 1.833 2.207 0.185 RESID 223 (F): -1.530 0.346 -2.167 -1.122 1.180 1.208 RESID 224 (L): 3.188 0.122 -1.681 -0.135 2.923 -0.026 RESID 225 (T): 1.880 0.227 2.194 -0.450 1.500 1.027 RESID 226 (S): -0.634 ----- 1.213 -0.318 1.972 0.472 RESID 227 (E): 1.857 0.135 0.124 0.752 0.162 -0.520 RESID 228 (D): -2.689 0.111 0.292 0.638 2.460 -0.763 RESID 229 (I): -4.890 0.086 -2.924 -0.329 -0.355 -0.591 RESID 230 (S): -2.361 0.692 1.009 1.274 4.894 -0.509 RESID 231 (G): ----- ----- 0.342 0.615 ----- ----- RESID 232 (Y): -1.163 0.028 -0.802 -0.731 0.103 0.050 RESID 233 (L): -1.312 -0.322 -1.225 2.369 -1.193 0.666 RESID 234 (T): 1.524 0.272 -1.015 -1.132 0.801 -0.556 RESID 235 (V): 2.479 -0.049 -1.041 1.238 3.792 -0.391 RESID 236 (P): ----- -0.400 -1.939 1.025 -0.733 ----- RESID 237 (E): -5.134 0.433 -1.545 -1.462 2.373 -0.371 RESID 238 (Y): -1.706 -0.220 1.285 2.745 -0.390 0.199 RESID 239 (G): 0.800 ----- 0.437 0.270 ----- 0.144 RESID 240 (A): -2.300 -0.696 -2.723 1.010 1.300 -0.948 RESID 241 (P): ----- 0.559 1.631 -0.951 1.604 ----- RESID 242 (M): -10.047 -0.329 -0.512 1.122 -2.074 -0.173 RESID 243 (N): -4.911 0.121 -1.142 0.824 0.002 -0.396 RESID 244 (A): 3.492 ----- 2.978 0.364 0.312 3.444 RESID 245 (A): 4.707 -0.100 1.180 0.532 -0.120 1.878 RESID 246 (K): 0.690 -0.225 2.414 0.920 -0.811 0.644 RESID 247 (W): 0.171 0.378 -1.556 -0.021 0.020 0.046 RESID 248 (A): -1.203 0.821 2.752 -0.918 0.600 -0.661 RESID 249 (K): -3.296 -0.120 0.472 -0.573 -0.311 -0.918 RESID 250 (V): 6.823 -0.456 0.404 0.962 -0.767 -1.271 RESID 251 (E): -0.315 -0.729 0.591 1.780 -0.598 -0.571 RESID 252 (G): -4.151 ----- 0.407 0.330 ----- -0.241 RESID 253 (M): 1.294 0.210 1.074 -0.072 1.422 0.092 RESID 254 (I): 0.333 -0.140 -0.947 0.865 0.606 0.068 RESID 255 (H): 1.362 -0.238 -0.950 0.553 1.712 0.003 RESID 256 (G): -4.352 ----- 0.161 -0.006 ----- -0.203 RESID 257 (K): -3.249 -0.085 -0.777 -0.880 -0.001 -0.779 RESID 258 (L): 0.700 -0.043 0.717 0.066 0.909 -0.119 RESID 259 (E): 0.144 -0.000 -0.476 -0.070 -0.042 -0.333 RESID 260 (S): -2.335 0.082 -1.930 0.212 1.173 -0.567 RESID 261 (S): ----- ----- -0.480 -0.936 0.524 ----- RESID 262 (E): 2.093 0.077 -0.093 -0.469 -0.959 -0.075 RESID 263 (V): -2.815 -0.017 0.349 0.178 0.670 -0.372 RESID 264 (P): ----- 0.049 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.956 -0.412 0.519 ----- RESID 267 (L): -1.138 0.068 -0.351 1.085 0.736 -0.174 RESID 268 (K): -2.798 -0.169 -0.212 2.804 0.307 -0.332 RESID 269 (A): -0.640 0.143 1.344 0.078 0.084 -0.116 RESID 270 (L): 0.602 0.237 0.028 0.207 1.086 -0.337 RESID 271 (V): -0.781 -0.022 -0.824 0.614 0.152 -0.063 RESID 272 (A): 0.561 -0.131 -1.018 0.467 0.374 -0.166 RESID 273 (E): -1.483 -0.095 -0.603 0.952 0.582 -0.591 RESID 274 (L): -1.614 -0.150 -0.686 0.647 1.374 0.199 RESID 275 (I): -3.001 -0.066 0.678 -0.073 0.887 0.195 RESID 276 (E): -0.205 0.025 -0.821 0.610 0.877 -0.467 RESID 277 (L): 0.709 0.042 0.457 0.580 2.290 0.118 RESID 278 (R): -4.061 -0.242 0.582 2.335 1.345 -0.202 RESID 279 (A): -2.037 -0.164 1.443 0.506 -1.250 -0.256 RESID 280 (Q): 1.940 -0.033 0.667 0.555 0.408 0.189 RESID 281 (M): 0.510 -0.486 -1.187 2.316 1.608 -0.335 RESID 282 (M): -4.883 -0.405 -0.625 0.884 1.719 -0.529 RESID 283 (A): -2.805 0.071 1.329 -1.003 -0.509 -0.513 RESID 284 (L): 2.176 -0.267 -1.280 0.465 0.412 -0.626 RESID 285 (L): -5.351 -0.312 0.595 -0.723 0.907 -1.543 RESID 286 (Y): -2.200 0.232 -0.457 -0.654 2.855 -0.496 RESID 287 (G): -3.325 ----- ----- 0.077 ----- -0.041 RESID 289 (I): ----- -0.735 ----- 2.583 0.727 ----- RESID 290 (G): ----- ----- ----- 0.926 ----- ----- DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 203 Average Difference: 0.645 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 222 Average Difference: 0.015 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 212 Average Difference: -0.091 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 217 Average Difference: -0.348 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 199 Average Difference: -0.536 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 203 Average Difference: 0.129 +/- 0.559 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 70 (K): N 126.600 126.600 126.266 0.334 RESID 70 (K): HA 4.360 4.360 4.843 -0.483 RESID 70 (K): C 176.000 176.000 174.736 1.264 RESID 70 (K): CA 56.450 56.450 55.515 0.935 RESID 70 (K): CB 33.850 33.850 33.992 -0.142 RESID 70 (K): H 8.530 8.530 8.369 0.161 RESID 71 (T): N 111.030 111.030 116.967 -5.937 RESID 71 (T): HA 4.400 4.400 4.564 -0.164 RESID 71 (T): C 175.650 175.650 174.768 0.882 RESID 71 (T): CA 60.610 60.610 60.129 0.481 RESID 71 (T): CB 71.520 71.520 70.163 1.357 RESID 71 (T): H 7.390 7.390 8.260 -0.870 RESID 72 (L): N 121.560 121.560 122.847 -1.287 RESID 72 (L): C 177.870 177.870 178.594 -0.724 RESID 72 (L): CA 58.480 58.480 59.210 -0.730 RESID 72 (L): CB 42.180 42.180 41.646 0.534 RESID 72 (L): H 8.980 8.980 8.622 0.358 RESID 73 (D): N 115.530 115.530 116.806 -1.276 RESID 73 (D): HA 4.330 4.330 4.354 -0.024 RESID 73 (D): C 179.290 179.290 178.353 0.937 RESID 73 (D): CA 57.840 57.840 57.297 0.543 RESID 73 (D): CB 40.830 40.830 40.758 0.072 RESID 73 (D): H 8.270 8.270 8.595 -0.325 RESID 74 (V): N 122.330 122.330 119.689 2.641 RESID 74 (V): HA 3.740 3.740 3.802 -0.062 RESID 74 (V): C 178.970 178.970 177.983 0.987 RESID 74 (V): CA 66.360 66.360 65.564 0.796 RESID 74 (V): CB 31.950 31.950 31.582 0.368 RESID 74 (V): H 7.400 7.400 7.498 -0.098 RESID 75 (L): N 121.360 121.360 121.333 0.027 RESID 75 (L): HA 4.030 4.030 3.935 0.095 RESID 75 (L): C 179.240 179.240 179.034 0.206 RESID 75 (L): CA 58.230 58.230 58.479 -0.249 RESID 75 (L): CB 42.890 42.890 41.188 1.702 RESID 75 (L): H 8.300 8.300 8.634 -0.334 RESID 76 (R): N 117.230 117.230 119.698 -2.468 RESID 76 (R): HA 3.920 3.920 4.115 -0.195 RESID 76 (R): C 178.290 178.290 178.729 -0.439 RESID 76 (R): CA 60.770 60.770 58.329 2.441 RESID 76 (R): CB 30.210 30.210 29.296 0.914 RESID 76 (R): H 8.520 8.520 8.895 -0.375 RESID 77 (G): N 104.570 104.570 107.757 -3.187 RESID 77 (G): C 176.180 176.180 176.307 -0.127 RESID 77 (G): CA 47.170 47.170 46.962 0.208 RESID 77 (G): H 7.620 7.620 8.184 -0.564 RESID 78 (E): N 120.270 120.270 122.925 -2.655 RESID 78 (E): HA 4.270 4.270 4.025 0.245 RESID 78 (E): C 179.030 179.030 179.144 -0.114 RESID 78 (E): CA 58.870 58.870 59.256 -0.386 RESID 78 (E): CB 31.400 31.400 29.552 1.848 RESID 78 (E): H 8.100 8.100 8.163 -0.063 RESID 79 (L): N 116.000 116.000 120.221 -4.221 RESID 79 (L): HA 4.510 4.510 3.922 0.588 RESID 79 (L): C 179.630 179.630 178.704 0.926 RESID 79 (L): CA 56.690 56.690 58.511 -1.821 RESID 79 (L): CB 44.800 44.800 41.560 3.240 RESID 79 (L): H 8.230 8.230 8.609 -0.379 RESID 80 (R): N 120.020 120.020 119.629 0.391 RESID 80 (R): HA 3.750 3.750 3.987 -0.237 RESID 80 (R): C 178.490 178.490 178.847 -0.357 RESID 80 (R): CA 62.000 62.000 59.086 2.914 RESID 80 (R): CB 31.240 31.240 29.599 1.641 RESID 80 (R): H 8.210 8.210 8.681 -0.471 RESID 81 (G): N 108.090 108.090 107.111 0.979 RESID 81 (G): C 173.540 173.540 175.856 -2.316 RESID 81 (G): CA 48.000 48.000 46.747 1.253 RESID 81 (G): H 8.890 8.890 8.229 0.661 RESID 82 (Q): C 179.540 179.540 178.043 1.497 RESID 82 (Q): CA 58.710 58.710 59.169 -0.459 RESID 82 (Q): CB 29.100 29.100 28.677 0.423 RESID 83 (R): N 118.220 118.220 119.639 -1.419 RESID 83 (R): HA 3.950 3.950 3.974 -0.024 RESID 83 (R): C 177.710 177.710 178.415 -0.705 RESID 83 (R): CA 59.900 59.900 59.188 0.712 RESID 83 (R): CB 29.650 29.650 29.495 0.155 RESID 83 (R): H 7.320 7.320 8.553 -1.233 RESID 84 (E): N 118.810 118.810 119.966 -1.156 RESID 84 (E): HA 3.850 3.850 4.114 -0.264 RESID 84 (E): C 178.750 178.750 178.628 0.122 RESID 84 (E): CA 61.010 61.010 59.536 1.474 RESID 84 (E): CB 29.410 29.410 29.607 -0.197 RESID 84 (E): H 8.450 8.450 8.347 0.103 RESID 85 (A): N 122.790 122.790 122.258 0.532 RESID 85 (A): HA 4.190 4.190 4.128 0.062 RESID 85 (A): C 180.360 180.360 179.843 0.517 RESID 85 (A): CA 55.460 55.460 54.991 0.469 RESID 85 (A): CB 18.080 18.080 18.214 -0.134 RESID 85 (A): H 8.420 8.420 8.205 0.215 RESID 86 (F): N 119.400 119.400 119.855 -0.455 RESID 86 (F): HA 4.290 4.290 4.211 0.079 RESID 86 (F): C 177.560 177.560 177.246 0.314 RESID 86 (F): CA 61.640 61.640 62.236 -0.596 RESID 86 (F): CB 39.640 39.640 39.468 0.172 RESID 86 (F): H 7.490 7.490 8.369 -0.879 RESID 87 (L): N 117.470 117.470 120.183 -2.713 RESID 87 (L): HA 4.070 4.070 4.057 0.013 RESID 87 (L): C 178.880 178.880 178.698 0.182 RESID 87 (L): CA 57.960 57.960 58.108 -0.148 RESID 87 (L): CB 42.100 42.100 41.604 0.496 RESID 87 (L): H 8.010 8.010 8.539 -0.529 RESID 88 (S): N 113.770 113.770 114.442 -0.672 RESID 88 (S): HA 4.070 4.070 4.119 -0.049 RESID 88 (S): C 175.680 175.680 176.854 -1.174 RESID 88 (S): CA 63.070 63.070 62.036 1.034 RESID 88 (S): H 8.100 8.100 8.590 -0.490 RESID 89 (E): N 120.570 120.570 121.903 -1.333 RESID 89 (E): HA 3.970 3.970 4.041 -0.071 RESID 89 (E): C 178.940 178.940 179.076 -0.136 RESID 89 (E): CA 59.260 59.260 59.060 0.200 RESID 89 (E): CB 29.330 29.330 29.031 0.299 RESID 89 (E): H 7.400 7.400 7.813 -0.413 RESID 90 (I): N 119.350 119.350 119.025 0.325 RESID 90 (I): HA 3.690 3.690 3.981 -0.291 RESID 90 (I): C 177.230 177.230 178.487 -1.257 RESID 90 (I): CA 63.470 63.470 63.087 0.383 RESID 90 (I): CB 36.390 36.390 36.778 -0.388 RESID 90 (I): H 7.250 7.250 8.053 -0.803 RESID 91 (I): N 116.350 116.350 118.529 -2.179 RESID 91 (I): HA 3.400 3.400 3.833 -0.433 RESID 91 (I): C 176.690 176.690 176.692 -0.002 RESID 91 (I): CA 65.730 65.730 62.877 2.853 RESID 91 (I): CB 38.770 38.770 38.045 0.725 RESID 91 (I): H 7.860 7.860 8.337 -0.477 RESID 92 (K): N 116.000 116.000 118.339 -2.339 RESID 92 (K): HA 4.140 4.140 4.150 -0.010 RESID 92 (K): C 176.270 176.270 176.863 -0.593 RESID 92 (K): CA 57.480 57.480 57.960 -0.480 RESID 92 (K): CB 33.300 33.300 32.977 0.323 RESID 92 (K): H 7.170 7.170 8.023 -0.853 RESID 93 (S): N 114.650 114.650 114.942 -0.292 RESID 93 (S): HA 4.550 4.550 4.309 0.241 RESID 93 (S): C 173.370 173.370 173.010 0.360 RESID 93 (S): CA 57.240 57.240 59.520 -2.280 RESID 93 (S): CB 65.650 65.650 64.079 1.571 RESID 93 (S): H 7.730 7.730 7.785 -0.055 RESID 94 (D): N 121.230 121.230 121.160 0.070 RESID 94 (D): HA 4.930 4.930 4.817 0.113 RESID 94 (D): C 176.560 176.560 175.554 1.006 RESID 94 (D): CA 54.510 54.510 53.713 0.797 RESID 94 (D): CB 42.650 42.650 41.687 0.963 RESID 94 (D): H 8.280 8.280 8.354 -0.074 RESID 95 (G): N 109.310 109.310 108.662 0.648 RESID 95 (G): C 171.080 171.080 171.747 -0.667 RESID 95 (G): CA 42.770 42.770 43.274 -0.504 RESID 95 (G): H 8.160 8.160 7.539 0.621 RESID 97 (F): HA 5.140 5.140 4.596 0.544 RESID 97 (F): C 175.230 175.230 175.235 -0.005 RESID 97 (F): CA 56.490 56.490 56.616 -0.126 RESID 97 (F): CB 41.620 41.620 41.559 0.061 RESID 98 (T): N 112.600 112.600 110.681 1.919 RESID 98 (T): HA 4.570 4.570 4.279 0.291 RESID 98 (T): C 176.690 176.690 174.464 2.226 RESID 98 (T): CA 60.290 60.290 60.037 0.253 RESID 98 (T): CB 71.600 71.600 71.588 0.012 RESID 98 (T): H 8.990 8.990 8.181 0.809 RESID 99 (I): N 119.240 119.240 122.371 -3.131 RESID 99 (I): HA 3.820 3.820 3.866 -0.046 RESID 99 (I): C 176.090 176.090 176.517 -0.427 RESID 99 (I): CA 60.140 60.140 63.662 -3.522 RESID 99 (I): CB 36.950 36.950 37.947 -0.997 RESID 99 (I): H 9.230 9.230 8.261 0.969 RESID 100 (L): N 119.660 119.660 119.473 0.187 RESID 100 (L): HA 4.030 4.030 4.135 -0.105 RESID 100 (L): C 181.050 181.050 178.732 2.318 RESID 100 (L): CA 57.560 57.560 57.983 -0.423 RESID 100 (L): CB 40.120 40.120 41.554 -1.434 RESID 100 (L): H 7.310 7.310 8.262 -0.952 RESID 101 (Q): N 121.450 121.450 119.313 2.137 RESID 101 (Q): HA 4.250 4.250 4.415 -0.165 RESID 101 (Q): CA 59.700 59.700 58.869 0.831 RESID 101 (Q): CB 31.790 31.790 28.262 3.528 RESID 101 (Q): H 7.790 7.790 7.924 -0.134 RESID 102 (L): C 178.590 178.590 179.272 -0.682 RESID 102 (L): CA 58.630 58.630 58.026 0.604 RESID 102 (L): CB 41.310 41.310 41.651 -0.341 RESID 103 (V): N 118.520 118.520 118.085 0.435 RESID 103 (V): HA 3.420 3.420 3.875 -0.455 RESID 103 (V): C 177.930 177.930 178.166 -0.236 RESID 103 (V): CA 66.040 66.040 66.784 -0.744 RESID 103 (V): CB 31.630 31.630 31.306 0.324 RESID 103 (V): H 8.670 8.670 8.879 -0.209 RESID 104 (G): N 109.430 109.430 108.990 0.440 RESID 104 (G): C 174.600 174.600 175.565 -0.965 RESID 104 (G): CA 48.040 48.040 47.166 0.874 RESID 104 (G): H 7.880 7.880 8.172 -0.292 RESID 105 (Y): N 122.270 122.270 124.217 -1.947 RESID 105 (Y): HA 3.880 3.880 4.324 -0.444 RESID 105 (Y): C 176.310 176.310 176.994 -0.684 RESID 105 (Y): CA 64.100 64.100 60.446 3.654 RESID 105 (Y): CB 38.370 38.370 38.714 -0.344 RESID 105 (Y): H 8.170 8.170 8.310 -0.140 RESID 106 (L): N 120.100 120.100 121.278 -1.178 RESID 106 (L): HA 3.740 3.740 3.888 -0.148 RESID 106 (L): C 178.280 178.280 178.155 0.125 RESID 106 (L): CA 58.630 58.630 58.143 0.487 RESID 106 (L): CB 42.730 42.730 41.532 1.198 RESID 106 (L): H 7.610 7.610 8.338 -0.728 RESID 107 (R): N 116.670 116.670 118.890 -2.220 RESID 107 (R): HA 3.680 3.680 3.954 -0.274 RESID 107 (R): C 179.480 179.480 178.531 0.949 RESID 107 (R): CA 59.580 59.580 58.169 1.411 RESID 107 (R): CB 31.240 31.240 28.919 2.321 RESID 107 (R): H 8.240 8.240 7.802 0.438 RESID 108 (V): N 121.970 121.970 119.941 2.029 RESID 108 (V): HA 3.400 3.400 3.492 -0.092 RESID 108 (V): C 178.440 178.440 177.681 0.759 RESID 108 (V): CA 67.950 67.950 66.787 1.163 RESID 108 (V): CB 30.440 30.440 31.547 -1.107 RESID 108 (V): H 8.200 8.200 7.867 0.333 RESID 109 (V): N 108.940 108.940 116.280 -7.340 RESID 109 (V): HA 4.240 4.240 3.462 0.778 RESID 109 (V): C 175.070 175.070 177.689 -2.619 RESID 109 (V): CA 62.590 62.590 65.986 -3.396 RESID 109 (V): CB 29.650 29.650 30.004 -0.354 RESID 109 (V): H 7.760 7.760 7.928 -0.168 RESID 110 (D): N 124.670 124.670 121.513 3.157 RESID 110 (D): HA 4.620 4.620 4.351 0.269 RESID 110 (D): C 177.310 177.310 178.465 -1.155 RESID 110 (D): CA 59.980 59.980 57.782 2.198 RESID 110 (D): CB 44.950 44.950 40.052 4.898 RESID 110 (D): H 7.360 7.360 8.324 -0.964 RESID 111 (T): N 102.340 102.340 115.244 -12.904 RESID 111 (T): HA 5.100 5.100 4.119 0.981 RESID 111 (T): C 174.940 174.940 176.095 -1.155 RESID 111 (T): CA 60.650 60.650 65.360 -4.710 RESID 111 (T): CB 69.610 69.610 68.625 0.985 RESID 111 (T): H 6.380 6.380 7.924 -1.544 RESID 112 (D): N 119.750 119.750 122.336 -2.586 RESID 112 (D): HA 3.860 3.860 4.471 -0.611 RESID 112 (D): C 178.850 178.850 177.962 0.888 RESID 112 (D): CA 58.230 58.230 57.917 0.313 RESID 112 (D): CB 39.400 39.400 40.541 -1.141 RESID 112 (D): H 9.050 9.050 8.588 0.462 RESID 113 (L): N 123.910 123.910 122.054 1.856 RESID 113 (L): HA 3.810 3.810 3.956 -0.146 RESID 113 (L): C 182.040 182.040 178.234 3.806 RESID 113 (L): CA 57.320 57.320 58.077 -0.757 RESID 113 (L): CB 40.750 40.750 41.748 -0.999 RESID 113 (L): H 9.710 9.710 7.855 1.855 RESID 114 (L): N 117.640 117.640 118.364 -0.724 RESID 114 (L): HA 4.110 4.110 4.118 -0.008 RESID 114 (L): C 179.540 179.540 178.431 1.109 RESID 114 (L): CA 57.560 57.560 57.645 -0.085 RESID 114 (L): CB 41.470 41.470 41.856 -0.386 RESID 114 (L): H 8.270 8.270 7.769 0.501 RESID 115 (L): N 116.520 116.520 115.350 1.170 RESID 115 (L): HA 4.140 4.140 4.430 -0.290 RESID 115 (L): C 173.850 173.850 176.034 -2.184 RESID 115 (L): CA 55.420 55.420 53.980 1.440 RESID 115 (L): CB 44.720 44.720 40.635 4.085 RESID 115 (L): H 8.160 8.160 7.943 0.217 RESID 116 (K): N 114.710 114.710 115.785 -1.075 RESID 116 (K): HA 3.810 3.810 3.967 -0.157 RESID 116 (K): C 176.510 176.510 175.797 0.713 RESID 116 (K): CA 57.200 57.200 56.895 0.305 RESID 116 (K): CB 29.020 29.020 29.288 -0.268 RESID 116 (K): H 7.580 7.580 7.825 -0.245 RESID 117 (V): N 119.050 119.050 120.301 -1.251 RESID 117 (V): HA 3.610 3.610 4.042 -0.432 RESID 117 (V): C 175.860 175.860 176.533 -0.673 RESID 117 (V): CA 63.510 63.510 61.870 1.640 RESID 117 (V): CB 32.350 32.350 32.957 -0.607 RESID 117 (V): H 7.980 7.980 8.127 -0.147 RESID 118 (D): N 126.900 126.900 122.938 3.962 RESID 118 (D): HA 4.250 4.250 4.471 -0.221 RESID 118 (D): C 177.700 177.700 177.267 0.433 RESID 118 (D): CA 56.050 56.050 55.638 0.412 RESID 118 (D): CB 42.580 42.580 41.337 1.242 RESID 118 (D): H 8.930 8.930 8.561 0.369 RESID 119 (S): N 124.790 124.790 119.695 5.095 RESID 119 (S): HA 4.070 4.070 4.100 -0.030 RESID 119 (S): C 177.220 177.220 176.245 0.975 RESID 119 (S): CA 61.640 61.640 61.505 0.135 RESID 119 (S): CB 63.510 63.510 63.150 0.360 RESID 119 (S): H 8.560 8.560 8.816 -0.256 RESID 120 (T): N 119.880 119.880 116.225 3.655 RESID 120 (T): HA 4.190 4.190 4.240 -0.050 RESID 120 (T): C 177.120 177.120 176.791 0.329 RESID 120 (T): CA 66.280 66.280 65.796 0.484 RESID 120 (T): CB 68.420 68.420 68.425 -0.005 RESID 120 (T): H 8.310 8.310 8.319 -0.009 RESID 121 (K): N 122.270 122.270 123.365 -1.095 RESID 121 (K): HA 4.120 4.120 4.198 -0.078 RESID 121 (K): C 178.970 178.970 179.092 -0.122 RESID 121 (K): CA 59.580 59.580 59.076 0.504 RESID 121 (K): CB 34.250 34.250 31.618 2.632 RESID 121 (K): H 7.700 7.700 7.410 0.290 RESID 122 (V): N 120.070 120.070 120.533 -0.463 RESID 122 (V): HA 3.430 3.430 3.862 -0.432 RESID 122 (V): C 179.860 179.860 177.630 2.230 RESID 122 (V): CA 68.580 68.580 65.719 2.861 RESID 122 (V): CB 32.820 32.820 31.902 0.918 RESID 122 (V): H 7.890 7.890 8.261 -0.371 RESID 123 (D): N 122.270 122.270 121.094 1.176 RESID 123 (D): HA 4.470 4.470 4.327 0.143 RESID 123 (D): C 178.630 178.630 178.351 0.279 RESID 123 (D): CA 57.800 57.800 58.125 -0.325 RESID 123 (D): CB 42.020 42.020 41.051 0.969 RESID 123 (D): H 8.270 8.270 8.229 0.041 RESID 124 (E): N 119.600 119.600 119.856 -0.256 RESID 124 (E): HA 3.970 3.970 3.992 -0.022 RESID 124 (E): C 179.920 179.920 179.056 0.864 RESID 124 (E): CA 60.060 60.060 59.196 0.864 RESID 124 (E): CB 29.970 29.970 29.686 0.284 RESID 124 (E): H 8.610 8.610 8.441 0.169 RESID 125 (A): N 120.070 120.070 122.108 -2.038 RESID 125 (A): HA 3.830 3.830 4.032 -0.202 RESID 125 (A): C 178.760 178.760 179.493 -0.733 RESID 125 (A): CA 55.380 55.380 55.062 0.318 RESID 125 (A): CB 20.140 20.140 18.385 1.755 RESID 125 (A): H 8.420 8.420 8.307 0.113 RESID 126 (G): N 106.740 106.740 106.077 0.663 RESID 126 (G): C 175.740 175.740 175.928 -0.188 RESID 126 (G): CA 47.290 47.290 46.654 0.637 RESID 126 (G): H 8.200 8.200 8.458 -0.258 RESID 127 (K): N 120.920 120.920 121.944 -1.024 RESID 127 (K): HA 3.930 3.930 4.034 -0.104 RESID 127 (K): C 180.320 180.320 178.732 1.588 RESID 127 (K): CA 60.210 60.210 59.283 0.927 RESID 127 (K): CB 32.980 32.980 32.380 0.600 RESID 127 (K): H 8.000 8.000 8.263 -0.263 RESID 128 (K): N 118.400 118.400 119.517 -1.117 RESID 128 (K): HA 4.170 4.170 4.190 -0.020 RESID 128 (K): C 180.030 180.030 179.070 0.960 RESID 128 (K): CA 58.750 58.750 58.673 0.077 RESID 128 (K): CB 32.270 32.270 32.086 0.184 RESID 128 (K): H 7.170 7.170 7.951 -0.781 RESID 129 (V): N 121.050 121.050 120.785 0.265 RESID 129 (V): HA 3.280 3.280 3.466 -0.186 RESID 129 (V): C 177.120 177.120 177.895 -0.775 RESID 129 (V): CA 67.350 67.350 67.215 0.135 RESID 129 (V): CB 31.630 31.630 31.445 0.185 RESID 129 (V): H 7.980 7.980 8.164 -0.184 RESID 130 (K): N 120.040 120.040 119.334 0.706 RESID 130 (K): HA 3.700 3.700 4.031 -0.331 RESID 130 (K): C 178.550 178.550 178.710 -0.160 RESID 130 (K): CA 60.330 60.330 59.402 0.928 RESID 130 (K): CB 33.770 33.770 32.384 1.386 RESID 130 (K): H 8.910 8.910 8.449 0.461 RESID 131 (A): N 119.570 119.570 123.751 -4.181 RESID 131 (A): HA 4.220 4.220 4.058 0.163 RESID 131 (A): C 180.520 180.520 179.360 1.160 RESID 131 (A): CA 55.220 55.220 55.243 -0.023 RESID 131 (A): CB 18.470 18.470 18.100 0.370 RESID 131 (A): H 7.920 7.920 8.134 -0.214 RESID 132 (Y): N 120.510 120.510 120.399 0.111 RESID 132 (Y): HA 4.460 4.460 4.191 0.269 RESID 132 (Y): C 176.510 176.510 177.731 -1.221 RESID 132 (Y): CA 61.640 61.640 61.514 0.126 RESID 132 (Y): CB 38.690 38.690 38.647 0.043 RESID 132 (Y): H 7.930 7.930 8.134 -0.204 RESID 133 (L): N 117.290 117.290 119.845 -2.555 RESID 133 (L): HA 3.840 3.840 3.608 0.232 RESID 133 (L): C 178.610 178.610 178.956 -0.346 RESID 133 (L): CA 57.720 57.720 58.042 -0.322 RESID 133 (L): CB 40.430 40.430 41.830 -1.400 RESID 133 (L): H 8.240 8.240 8.478 -0.238 RESID 134 (E): N 119.140 119.140 117.704 1.436 RESID 134 (E): HA 3.860 3.860 4.147 -0.287 RESID 134 (E): C 180.200 180.200 178.936 1.264 RESID 134 (E): CA 59.940 59.940 59.032 0.907 RESID 134 (E): CB 29.810 29.810 29.288 0.522 RESID 134 (E): H 8.370 8.370 8.716 -0.346 RESID 135 (K): N 121.390 121.390 121.253 0.137 RESID 135 (K): HA 4.000 4.000 4.078 -0.078 RESID 135 (K): C 179.080 179.080 178.362 0.718 RESID 135 (K): CA 59.620 59.620 59.089 0.531 RESID 135 (K): CB 32.270 32.270 32.531 -0.261 RESID 135 (K): H 7.820 7.820 7.702 0.118 RESID 136 (I): N 110.310 110.310 112.105 -1.795 RESID 136 (I): HA 4.300 4.300 3.984 0.316 RESID 136 (I): C 175.520 175.520 176.523 -1.003 RESID 136 (I): CA 62.430 62.430 61.918 0.512 RESID 136 (I): CB 37.980 37.980 38.556 -0.576 RESID 136 (I): H 7.380 7.380 7.614 -0.234 RESID 137 (G): N 106.680 106.680 107.698 -1.018 RESID 137 (G): C 174.160 174.160 173.150 1.010 RESID 137 (G): CA 45.470 45.470 44.655 0.815 RESID 137 (G): H 7.470 7.470 7.986 -0.516 RESID 138 (I): N 124.310 124.310 121.251 3.059 RESID 138 (I): HA 4.200 4.200 4.339 -0.139 RESID 138 (I): C 174.190 174.190 174.877 -0.687 RESID 138 (I): CA 59.380 59.380 58.681 0.699 RESID 138 (I): CB 37.340 37.340 37.529 -0.189 RESID 138 (I): H 8.530 8.530 8.245 0.285 RESID 139 (R): N 125.490 125.490 127.173 -1.683 RESID 139 (R): HA 4.620 4.620 4.362 0.258 RESID 139 (R): C 175.750 175.750 175.130 0.620 RESID 139 (R): CA 54.660 54.660 55.581 -0.921 RESID 139 (R): CB 33.140 33.140 31.799 1.341 RESID 139 (R): H 8.240 8.240 8.190 0.050 RESID 140 (G): N 104.750 104.750 108.614 -3.864 RESID 140 (G): C 172.920 172.920 173.450 -0.530 RESID 140 (G): CA 45.430 45.430 43.915 1.515 RESID 140 (G): H 7.900 7.900 8.150 -0.250 RESID 141 (D): HA 4.510 4.510 4.295 0.215 RESID 141 (D): C 175.060 175.060 176.292 -1.232 RESID 141 (D): CA 56.170 56.170 57.986 -1.816 RESID 141 (D): CB 40.830 40.830 41.317 -0.487 RESID 142 (S): N 110.240 110.240 110.759 -0.519 RESID 142 (S): HA 4.740 4.740 4.706 0.034 RESID 142 (S): C 175.110 175.110 174.690 0.420 RESID 142 (S): CA 55.700 55.700 56.474 -0.773 RESID 142 (S): CB 67.390 67.390 64.367 3.023 RESID 142 (S): H 7.560 7.560 7.790 -0.230 RESID 143 (V): N 122.950 122.950 118.971 3.979 RESID 143 (V): HA 3.730 3.730 3.934 -0.204 RESID 143 (V): C 176.230 176.230 177.235 -1.005 RESID 143 (V): CA 66.640 66.640 65.685 0.955 RESID 143 (V): CB 31.240 31.240 31.475 -0.235 RESID 143 (V): H 9.470 9.470 8.835 0.635 RESID 144 (E): N 121.390 121.390 120.961 0.429 RESID 144 (E): HA 3.640 3.640 4.217 -0.577 RESID 144 (E): C 176.880 176.880 178.222 -1.342 RESID 144 (E): CA 63.310 63.310 58.891 4.419 RESID 144 (E): CB 28.070 28.070 28.374 -0.304 RESID 144 (E): H 9.640 9.640 8.719 0.921 RESID 145 (A): N 118.770 118.770 122.433 -3.663 RESID 145 (A): HA 4.260 4.260 4.207 0.053 RESID 145 (A): C 180.350 180.350 179.600 0.750 RESID 145 (A): CA 54.780 54.780 54.576 0.204 RESID 145 (A): CB 19.190 19.190 17.889 1.301 RESID 145 (A): H 7.860 7.860 8.381 -0.521 RESID 146 (A): N 120.920 120.920 122.972 -2.052 RESID 146 (A): HA 4.140 4.140 4.021 0.119 RESID 146 (A): C 179.150 179.150 179.295 -0.145 RESID 146 (A): CA 55.260 55.260 54.932 0.328 RESID 146 (A): CB 18.790 18.790 18.425 0.365 RESID 146 (A): H 8.110 8.110 8.026 0.084 RESID 147 (L): N 118.810 118.810 119.260 -0.450 RESID 147 (L): HA 3.880 3.880 4.015 -0.135 RESID 147 (L): C 179.080 179.080 178.997 0.083 RESID 147 (L): CA 58.390 58.390 57.922 0.468 RESID 147 (L): CB 42.260 42.260 40.554 1.706 RESID 147 (L): H 8.360 8.360 8.196 0.164 RESID 148 (D): N 121.620 121.620 120.086 1.534 RESID 148 (D): HA 4.520 4.520 4.222 0.298 RESID 148 (D): C 178.800 178.800 177.987 0.813 RESID 148 (D): CA 58.390 58.390 57.973 0.417 RESID 148 (D): CB 40.750 40.750 40.878 -0.128 RESID 148 (D): H 8.770 8.770 8.772 -0.002 RESID 149 (N): N 118.630 118.630 118.430 0.200 RESID 149 (N): HA 4.570 4.570 4.615 -0.045 RESID 149 (N): C 177.970 177.970 177.839 0.131 RESID 149 (N): CA 56.010 56.010 55.762 0.248 RESID 149 (N): CB 38.610 38.610 38.497 0.113 RESID 149 (N): H 7.960 7.960 8.225 -0.265 RESID 150 (L): N 120.030 120.030 120.702 -0.672 RESID 150 (L): HA 4.060 4.060 3.887 0.173 RESID 150 (L): C 177.790 177.790 179.163 -1.373 RESID 150 (L): CA 58.870 58.870 58.153 0.717 RESID 150 (L): CB 41.860 41.860 41.779 0.081 RESID 150 (L): H 8.230 8.230 8.468 -0.238 RESID 151 (M): N 115.820 115.820 118.179 -2.359 RESID 151 (M): HA 4.390 4.390 4.222 0.168 RESID 151 (M): C 179.760 179.760 179.089 0.671 RESID 151 (M): CA 57.400 57.400 58.151 -0.751 RESID 151 (M): CB 31.080 31.080 31.538 -0.458 RESID 151 (M): H 8.800 8.800 8.538 0.262 RESID 152 (I): N 120.330 120.330 119.787 0.543 RESID 152 (I): HA 3.840 3.840 3.728 0.112 RESID 152 (I): C 178.660 178.660 178.364 0.296 RESID 152 (I): CA 65.800 65.800 64.069 1.731 RESID 152 (I): CB 38.450 38.450 36.338 2.112 RESID 152 (I): H 8.540 8.540 8.879 -0.339 RESID 153 (K): N 118.930 118.930 120.048 -1.118 RESID 153 (K): HA 4.200 4.200 4.038 0.162 RESID 153 (K): C 179.650 179.650 179.627 0.023 RESID 153 (K): CA 59.980 59.980 59.312 0.668 RESID 153 (K): CB 33.540 33.540 32.123 1.417 RESID 153 (K): H 7.510 7.510 8.269 -0.759 RESID 154 (V): N 119.810 119.810 119.873 -0.063 RESID 154 (V): HA 3.630 3.630 3.633 -0.003 RESID 154 (V): C 178.350 178.350 177.917 0.433 RESID 154 (V): CA 67.230 67.230 66.213 1.017 RESID 154 (V): CB 32.740 32.740 31.361 1.379 RESID 154 (V): H 8.740 8.740 8.503 0.237 RESID 155 (Y): N 118.370 118.370 117.859 0.511 RESID 155 (Y): HA 4.270 4.270 4.286 -0.016 RESID 155 (Y): C 178.580 178.580 178.428 0.152 RESID 155 (Y): CA 62.910 62.910 60.672 2.238 RESID 155 (Y): CB 37.980 37.980 37.271 0.709 RESID 155 (Y): H 8.520 8.520 8.478 0.042 RESID 156 (E): N 119.900 119.900 121.443 -1.543 RESID 156 (E): HA 4.180 4.180 4.023 0.157 RESID 156 (E): C 179.270 179.270 178.579 0.691 RESID 156 (E): CA 59.380 59.380 59.472 -0.092 RESID 156 (E): CB 30.210 30.210 29.651 0.559 RESID 156 (E): H 8.250 8.250 8.497 -0.247 RESID 157 (I): N 119.510 119.510 118.366 1.144 RESID 157 (I): HA 4.080 4.080 3.851 0.229 RESID 157 (I): C 177.890 177.890 178.000 -0.110 RESID 157 (I): CA 63.310 63.310 63.702 -0.392 RESID 157 (I): CB 38.210 38.210 37.254 0.956 RESID 157 (I): H 7.630 7.630 7.899 -0.269 RESID 158 (T): N 114.240 114.240 113.354 0.886 RESID 158 (T): HA 4.130 4.130 4.060 0.070 RESID 158 (T): C 175.530 175.530 175.943 -0.413 RESID 158 (T): CA 64.460 64.460 65.182 -0.722 RESID 158 (T): CB 69.610 69.610 69.025 0.585 RESID 158 (T): H 7.770 7.770 7.891 -0.121 RESID 159 (K): N 120.280 120.280 119.983 0.297 RESID 159 (K): HA 4.310 4.310 4.446 -0.136 RESID 159 (K): C 177.420 177.420 177.148 0.272 RESID 159 (K): CA 57.400 57.400 56.050 1.349 RESID 159 (K): CB 33.220 33.220 33.583 -0.363 RESID 159 (K): H 7.890 7.890 8.131 -0.241 RESID 160 (G): N 107.910 107.910 110.522 -2.612 RESID 160 (G): C 174.430 174.430 173.959 0.471 RESID 160 (G): CA 45.980 45.980 46.151 -0.171 RESID 160 (G): H 7.930 7.930 7.860 0.070 RESID 161 (T): N 113.570 113.570 111.765 1.805 RESID 161 (T): HA 4.390 4.390 4.473 -0.083 RESID 161 (T): C 174.790 174.790 173.511 1.279 RESID 161 (T): CA 61.960 61.960 60.894 1.067 RESID 161 (T): CB 70.010 70.010 71.284 -1.274 RESID 161 (T): H 7.970 7.970 7.776 0.194 RESID 162 (V): N 121.980 121.980 121.236 0.744 RESID 162 (V): HA 4.120 4.120 4.335 -0.215 RESID 162 (V): C 176.300 176.300 175.385 0.915 RESID 162 (V): CA 62.830 62.830 62.360 0.470 RESID 162 (V): CB 33.060 33.060 32.760 0.300 RESID 162 (V): H 8.130 8.130 8.199 -0.069 RESID 163 (E): N 124.140 124.140 123.680 0.460 RESID 163 (E): HA 4.310 4.310 4.397 -0.088 RESID 163 (E): C 176.870 176.870 175.411 1.459 RESID 163 (E): CA 57.080 57.080 56.344 0.736 RESID 163 (E): CB 30.440 30.440 30.427 0.013 RESID 163 (E): H 8.490 8.490 8.654 -0.164 RESID 164 (S): N 116.800 116.800 116.352 0.448 RESID 164 (S): HA 4.430 4.430 4.530 -0.100 RESID 164 (S): C 174.940 174.940 174.894 0.046 RESID 164 (S): CA 59.070 59.070 59.365 -0.295 RESID 164 (S): CB 64.220 64.220 63.769 0.451 RESID 164 (S): H 8.300 8.300 8.313 -0.013 RESID 165 (S): C 174.660 174.660 173.215 1.445 RESID 165 (S): CA 58.870 58.870 57.882 0.988 RESID 165 (S): CB 64.060 64.060 63.358 0.702 RESID 166 (A): N 125.490 125.490 124.897 0.593 RESID 166 (A): HA 4.350 4.350 4.819 -0.469 RESID 166 (A): C 177.780 177.780 177.747 0.033 RESID 166 (A): CA 53.000 53.000 51.592 1.408 RESID 166 (A): CB 19.340 19.340 18.737 0.603 RESID 166 (A): H 8.180 8.180 7.966 0.214 RESID 167 (Q): N 118.690 118.690 123.554 -4.864 RESID 167 (Q): HA 4.340 4.340 4.486 -0.146 RESID 167 (Q): C 176.680 176.680 175.244 1.436 RESID 167 (Q): CA 56.250 56.250 55.316 0.934 RESID 167 (Q): CB 29.650 29.650 29.916 -0.266 RESID 167 (Q): H 8.170 8.170 8.854 -0.684 RESID 168 (G): N 109.670 109.670 106.390 3.280 RESID 168 (G): C 174.460 174.460 173.339 1.121 RESID 168 (G): CA 45.670 45.670 43.725 1.945 RESID 168 (G): H 8.250 8.250 7.443 0.807 RESID 169 (T): N 112.660 112.660 115.802 -3.142 RESID 169 (T): HA 4.360 4.360 4.524 -0.164 RESID 169 (T): C 174.720 174.720 174.166 0.554 RESID 169 (T): CA 62.080 62.080 60.401 1.679 RESID 169 (T): CB 69.930 69.930 68.572 1.358 RESID 169 (T): H 8.070 8.070 7.891 0.179 RESID 170 (D): N 123.090 123.090 126.736 -3.646 RESID 170 (D): HA 4.700 4.700 4.636 0.064 RESID 170 (D): C 176.130 176.130 175.420 0.710 RESID 170 (D): CA 54.780 54.780 53.319 1.461 RESID 170 (D): CB 42.260 42.260 39.770 2.490 RESID 170 (D): H 8.170 8.170 8.422 -0.252 RESID 171 (S): N 117.110 117.110 118.412 -1.302 RESID 171 (S): HA 4.430 4.430 4.438 -0.008 RESID 171 (S): C 174.770 174.770 175.411 -0.641 RESID 171 (S): CA 57.960 57.960 57.922 0.038 RESID 171 (S): CB 64.940 64.940 64.858 0.082 RESID 171 (S): H 8.450 8.450 7.907 0.543 RESID 172 (E): N 122.970 122.970 121.415 1.555 RESID 172 (E): HA 4.030 4.030 4.008 0.022 RESID 172 (E): C 178.860 178.860 177.943 0.917 RESID 172 (E): CA 59.700 59.700 60.297 -0.597 RESID 172 (E): CB 29.650 29.650 29.506 0.144 RESID 172 (E): H 8.830 8.830 8.996 -0.166 RESID 173 (E): N 119.750 119.750 117.600 2.150 RESID 173 (E): HA 3.980 3.980 4.107 -0.127 RESID 173 (E): C 178.920 178.920 178.309 0.611 RESID 173 (E): CA 60.060 60.060 58.810 1.250 RESID 173 (E): CB 29.730 29.730 28.677 1.053 RESID 173 (E): H 8.580 8.580 8.588 -0.008 RESID 174 (L): N 121.860 121.860 121.278 0.582 RESID 174 (L): HA 4.180 4.180 4.111 0.069 RESID 174 (L): C 178.210 178.210 179.050 -0.840 RESID 174 (L): CA 57.880 57.880 56.659 1.221 RESID 174 (L): CB 41.150 41.150 41.061 0.089 RESID 174 (L): H 7.920 7.920 7.528 0.392 RESID 175 (K): N 118.740 118.740 120.325 -1.585 RESID 175 (K): HA 3.780 3.780 3.920 -0.140 RESID 175 (K): C 178.700 178.700 179.164 -0.464 RESID 175 (K): CA 61.170 61.170 60.114 1.056 RESID 175 (K): CB 32.430 32.430 32.225 0.205 RESID 175 (K): H 8.340 8.340 8.749 -0.409 RESID 176 (T): N 113.820 113.820 116.600 -2.780 RESID 176 (T): HA 3.840 3.840 4.015 -0.175 RESID 176 (T): C 176.620 176.620 176.216 0.404 RESID 176 (T): CA 66.910 66.910 67.175 -0.265 RESID 176 (T): CB 69.610 69.610 68.547 1.063 RESID 176 (T): H 7.950 7.950 8.408 -0.458 RESID 177 (L): N 124.380 124.380 122.582 1.798 RESID 177 (L): HA 3.830 3.830 4.121 -0.291 RESID 177 (L): C 177.790 177.790 178.129 -0.339 RESID 177 (L): CA 57.990 57.990 58.069 -0.079 RESID 177 (L): CB 42.580 42.580 41.748 0.832 RESID 177 (L): H 7.480 7.480 7.783 -0.303 RESID 178 (L): N 117.230 117.230 119.501 -2.271 RESID 178 (L): HA 3.840 3.840 3.836 0.004 RESID 178 (L): C 179.540 179.540 179.363 0.177 RESID 178 (L): CA 58.390 58.390 57.840 0.550 RESID 178 (L): CB 42.340 42.340 41.483 0.858 RESID 178 (L): H 8.670 8.670 8.025 0.645 RESID 179 (L): N 119.230 119.230 120.322 -1.092 RESID 179 (L): HA 4.080 4.080 4.029 0.051 RESID 179 (L): C 179.310 179.310 178.831 0.479 RESID 179 (L): CA 58.390 58.390 57.609 0.781 RESID 179 (L): CB 42.020 42.020 40.573 1.447 RESID 179 (L): H 7.940 7.940 8.794 -0.854 RESID 180 (K): N 121.910 121.910 121.123 0.787 RESID 180 (K): HA 4.190 4.190 4.001 0.189 RESID 180 (K): C 178.740 178.740 179.189 -0.449 RESID 180 (K): CA 59.180 59.180 60.166 -0.986 RESID 180 (K): CB 31.870 31.870 32.385 -0.515 RESID 180 (K): H 7.420 7.420 8.177 -0.757 RESID 181 (F): N 118.220 118.220 118.051 0.169 RESID 181 (F): HA 4.750 4.750 4.260 0.490 RESID 181 (F): C 178.520 178.520 178.318 0.202 RESID 181 (F): CA 57.080 57.080 60.499 -3.419 RESID 181 (F): CB 37.980 37.980 38.195 -0.215 RESID 181 (F): H 9.000 9.000 8.596 0.404 RESID 182 (S): N 113.300 113.300 115.665 -2.365 RESID 182 (S): HA 3.930 3.930 3.974 -0.044 RESID 182 (S): C 177.080 177.080 176.393 0.687 RESID 182 (S): CA 62.000 62.000 62.486 -0.486 RESID 182 (S): CB 63.510 63.510 62.977 0.533 RESID 182 (S): H 8.620 8.620 8.626 -0.006 RESID 183 (E): N 121.540 121.540 120.530 1.010 RESID 183 (E): HA 4.070 4.070 4.012 0.058 RESID 183 (E): C 179.860 179.860 178.870 0.990 RESID 183 (E): CA 59.780 59.780 59.151 0.629 RESID 183 (E): CB 29.890 29.890 29.647 0.243 RESID 183 (E): H 8.250 8.250 8.294 -0.044 RESID 184 (D): N 121.740 121.740 121.323 0.417 RESID 184 (D): HA 4.510 4.510 4.377 0.133 RESID 184 (D): C 179.570 179.570 178.053 1.517 RESID 184 (D): CA 57.560 57.560 57.596 -0.036 RESID 184 (D): CB 40.990 40.990 40.937 0.053 RESID 184 (D): H 8.840 8.840 8.529 0.311 RESID 185 (L): N 121.420 121.420 121.273 0.147 RESID 185 (L): HA 4.130 4.130 3.865 0.265 RESID 185 (L): C 178.840 178.840 178.480 0.360 RESID 185 (L): CA 58.230 58.230 57.969 0.261 RESID 185 (L): CB 42.650 42.650 41.957 0.693 RESID 185 (L): H 8.350 8.350 8.239 0.111 RESID 186 (K): N 119.640 119.640 119.305 0.335 RESID 186 (K): HA 4.120 4.120 3.951 0.169 RESID 186 (K): C 178.820 178.820 179.016 -0.196 RESID 186 (K): CA 59.740 59.740 59.253 0.487 RESID 186 (K): CB 32.510 32.510 32.000 0.510 RESID 186 (K): H 8.220 8.220 8.187 0.033 RESID 187 (A): N 120.160 120.160 121.722 -1.562 RESID 187 (A): HA 4.160 4.160 4.108 0.052 RESID 187 (A): C 180.450 180.450 179.949 0.501 RESID 187 (A): CA 55.140 55.140 54.919 0.221 RESID 187 (A): CB 18.470 18.470 18.412 0.058 RESID 187 (A): H 8.010 8.010 7.961 0.049 RESID 188 (E): N 117.930 117.930 118.061 -0.131 RESID 188 (E): HA 4.180 4.180 3.786 0.394 RESID 188 (E): C 178.780 178.780 178.771 0.009 RESID 188 (E): CA 58.830 58.830 58.948 -0.118 RESID 188 (E): CB 29.970 29.970 28.851 1.119 RESID 188 (E): H 7.640 7.640 8.334 -0.694 RESID 189 (Q): N 117.230 117.230 118.937 -1.707 RESID 189 (Q): HA 4.230 4.230 4.117 0.113 RESID 189 (Q): C 179.190 179.190 178.275 0.915 RESID 189 (Q): CA 59.740 59.740 58.083 1.657 RESID 189 (Q): CB 29.650 29.650 28.830 0.820 RESID 189 (Q): H 8.280 8.280 8.253 0.027 RESID 190 (E): N 118.340 118.340 121.109 -2.769 RESID 190 (E): HA 4.120 4.120 3.934 0.186 RESID 190 (E): C 178.210 178.210 178.509 -0.299 RESID 190 (E): CA 58.750 58.750 59.125 -0.375 RESID 190 (E): CB 29.970 29.970 29.242 0.728 RESID 190 (E): H 8.250 8.250 8.233 0.017 RESID 191 (L): N 118.930 118.930 122.038 -3.108 RESID 191 (L): HA 4.090 4.090 3.932 0.158 RESID 191 (L): C 178.500 178.500 178.705 -0.205 RESID 191 (L): CA 57.000 57.000 57.845 -0.845 RESID 191 (L): CB 42.500 42.500 41.224 1.276 RESID 191 (L): H 7.530 7.530 8.100 -0.570 RESID 192 (H): N 115.650 115.650 118.064 -2.414 RESID 192 (H): HA 4.720 4.720 4.175 0.545 RESID 192 (H): C 176.090 176.090 177.740 -1.650 RESID 192 (H): CA 56.690 56.690 58.617 -1.927 RESID 192 (H): CB 30.760 30.760 29.771 0.989 RESID 192 (H): H 7.450 7.450 8.338 -0.888 RESID 193 (S): N 115.480 115.480 114.156 1.324 RESID 193 (S): HA 4.310 4.310 3.402 0.908 RESID 193 (S): CA 60.180 60.180 61.393 -1.213 RESID 193 (S): CB 64.060 64.060 61.956 2.104 RESID 193 (S): H 8.020 8.020 8.093 -0.073 RESID 194 (E): C 177.410 177.410 179.269 -1.859 RESID 194 (E): CA 57.840 57.840 59.043 -1.203 RESID 194 (E): CB 29.890 29.890 29.131 0.759 RESID 195 (A): N 122.910 122.910 121.431 1.479 RESID 195 (A): HA 4.190 4.190 4.137 0.053 RESID 195 (A): C 178.610 178.610 179.233 -0.623 RESID 195 (A): CA 53.790 53.790 54.403 -0.612 RESID 195 (A): CB 19.260 19.260 18.475 0.785 RESID 195 (A): H 8.020 8.020 7.587 0.433 RESID 196 (K): N 117.770 117.770 115.819 1.951 RESID 196 (K): HA 4.260 4.260 4.336 -0.076 RESID 196 (K): C 177.400 177.400 176.932 0.468 RESID 196 (K): CA 57.000 57.000 55.095 1.905 RESID 196 (K): CB 32.740 32.740 33.033 -0.293 RESID 196 (K): H 7.990 7.990 8.005 -0.015 RESID 197 (G): N 109.010 109.010 108.362 0.648 RESID 197 (G): C 175.770 175.770 175.691 0.079 RESID 197 (G): CA 46.100 46.100 45.066 1.034 RESID 197 (G): H 8.220 8.220 7.667 0.553 RESID 198 (G): N 109.150 109.150 109.563 -0.413 RESID 198 (G): C 174.760 174.760 175.235 -0.475 RESID 198 (G): CA 46.930 46.930 47.285 -0.355 RESID 198 (G): H 8.210 8.210 8.698 -0.488 RESID 199 (E): N 121.560 121.560 121.903 -0.343 RESID 199 (E): HA 4.020 4.020 3.978 0.042 RESID 199 (E): C 178.500 178.500 178.379 0.121 RESID 199 (E): CA 59.900 59.900 59.051 0.849 RESID 199 (E): CB 29.570 29.570 28.587 0.983 RESID 199 (E): H 8.510 8.510 8.502 0.008 RESID 200 (A): N 122.390 122.390 122.415 -0.025 RESID 200 (A): HA 4.200 4.200 4.206 -0.006 RESID 200 (A): C 180.360 180.360 179.835 0.525 RESID 200 (A): CA 54.780 54.780 54.648 0.133 RESID 200 (A): CB 18.390 18.390 18.463 -0.073 RESID 200 (A): H 8.190 8.190 7.670 0.520 RESID 201 (L): N 120.800 120.800 120.583 0.217 RESID 201 (L): HA 4.210 4.210 4.118 0.092 RESID 201 (L): C 179.270 179.270 178.765 0.505 RESID 201 (L): CA 57.680 57.680 58.014 -0.334 RESID 201 (L): CB 42.180 42.180 42.038 0.142 RESID 201 (L): H 7.720 7.720 8.220 -0.500 RESID 202 (L): N 120.680 120.680 120.030 0.650 RESID 202 (L): HA 3.980 3.980 4.106 -0.126 RESID 202 (L): C 179.030 179.030 178.411 0.619 RESID 202 (L): CA 58.430 58.430 57.740 0.690 RESID 202 (L): CB 41.620 41.620 41.477 0.143 RESID 202 (L): H 8.470 8.470 8.869 -0.399 RESID 203 (S): N 113.290 113.290 115.319 -2.029 RESID 203 (S): HA 4.180 4.180 4.152 0.028 RESID 203 (S): C 177.300 177.300 176.696 0.604 RESID 203 (S): CA 62.080 62.080 62.678 -0.598 RESID 203 (S): CB 63.030 63.030 62.754 0.276 RESID 203 (S): H 8.210 8.210 8.283 -0.073 RESID 204 (S): N 117.500 117.500 119.091 -1.591 RESID 204 (S): HA 4.050 4.050 4.390 -0.340 RESID 204 (S): C 177.570 177.570 176.400 1.170 RESID 204 (S): CA 61.880 61.880 60.955 0.926 RESID 204 (S): CB 63.510 63.510 63.013 0.497 RESID 204 (S): H 7.730 7.730 8.412 -0.682 RESID 205 (M): N 122.500 122.500 123.073 -0.573 RESID 205 (M): HA 4.140 4.140 4.033 0.107 RESID 205 (M): C 177.680 177.680 178.263 -0.583 RESID 205 (M): CA 60.140 60.140 59.571 0.569 RESID 205 (M): CB 33.460 33.460 32.564 0.896 RESID 205 (M): H 8.170 8.170 8.548 -0.378 RESID 206 (K): N 121.410 121.410 117.530 3.880 RESID 206 (K): HA 3.750 3.750 3.967 -0.217 RESID 206 (K): C 178.780 178.780 179.364 -0.584 RESID 206 (K): CA 60.330 60.330 59.771 0.559 RESID 206 (K): CB 32.270 32.270 32.316 -0.046 RESID 206 (K): H 8.810 8.810 8.125 0.685 RESID 207 (T): N 116.580 116.580 117.306 -0.726 RESID 207 (T): HA 4.060 4.060 4.056 0.004 RESID 207 (T): C 176.730 176.730 177.138 -0.408 RESID 207 (T): CA 67.150 67.150 66.690 0.460 RESID 207 (T): CB 69.220 69.220 68.511 0.709 RESID 207 (T): H 7.930 7.930 8.113 -0.183 RESID 208 (Q): N 121.390 121.390 120.415 0.975 RESID 208 (Q): HA 4.060 4.060 4.116 -0.056 RESID 208 (Q): C 178.550 178.550 178.501 0.049 RESID 208 (Q): CA 59.300 59.300 58.961 0.339 RESID 208 (Q): CB 28.860 28.860 28.282 0.578 RESID 208 (Q): H 7.600 7.600 8.605 -1.005 RESID 209 (H): N 122.360 122.360 119.638 2.722 RESID 209 (H): HA 3.830 3.830 4.285 -0.455 RESID 209 (H): C 176.390 176.390 177.208 -0.818 RESID 209 (H): CA 61.720 61.720 60.120 1.600 RESID 209 (H): CB 29.100 29.100 30.247 -1.147 RESID 209 (H): H 8.980 8.980 8.200 0.780 RESID 210 (D): N 120.740 120.740 119.894 0.846 RESID 210 (D): HA 4.350 4.350 4.351 -0.001 RESID 210 (D): C 179.490 179.490 178.170 1.320 RESID 210 (D): CA 57.920 57.920 57.833 0.087 RESID 210 (D): CB 40.590 40.590 41.008 -0.418 RESID 210 (D): H 8.770 8.770 8.313 0.457 RESID 211 (E): N 119.010 119.010 120.343 -1.333 RESID 211 (E): HA 3.970 3.970 3.978 -0.008 RESID 211 (E): C 179.070 179.070 178.919 0.151 RESID 211 (E): CA 59.300 59.300 59.524 -0.224 RESID 211 (E): CB 29.490 29.490 29.688 -0.198 RESID 211 (E): H 7.850 7.850 8.161 -0.311 RESID 212 (L): N 122.500 122.500 120.179 2.321 RESID 212 (L): HA 4.070 4.070 4.028 0.042 RESID 212 (L): C 179.340 179.340 179.354 -0.014 RESID 212 (L): CA 58.390 58.390 58.042 0.348 RESID 212 (L): CB 42.180 42.180 41.949 0.231 RESID 212 (L): H 8.070 8.070 7.955 0.115 RESID 213 (L): N 118.110 118.110 118.007 0.103 RESID 213 (L): HA 4.200 4.200 3.648 0.552 RESID 213 (L): C 179.610 179.610 179.069 0.541 RESID 213 (L): CA 58.750 58.750 57.650 1.100 RESID 213 (L): CB 41.230 41.230 41.081 0.149 RESID 213 (L): H 8.370 8.370 8.036 0.334 RESID 214 (K): N 117.290 117.290 120.398 -3.108 RESID 214 (K): HA 3.830 3.830 3.909 -0.079 RESID 214 (K): C 179.900 179.900 178.826 1.074 RESID 214 (K): CA 60.330 60.330 59.913 0.417 RESID 214 (K): CB 32.350 32.350 32.263 0.087 RESID 214 (K): H 7.560 7.560 8.515 -0.955 RESID 215 (K): N 120.330 120.330 118.533 1.797 RESID 215 (K): HA 4.020 4.020 4.032 -0.012 RESID 215 (K): C 180.550 180.550 179.434 1.116 RESID 215 (K): CA 60.100 60.100 59.329 0.771 RESID 215 (K): CB 32.740 32.740 32.330 0.410 RESID 215 (K): H 7.830 7.830 7.849 -0.019 RESID 216 (F): N 117.370 117.370 117.965 -0.595 RESID 216 (F): HA 4.080 4.080 4.158 -0.078 RESID 216 (F): C 178.200 178.200 177.320 0.880 RESID 216 (F): CA 62.120 62.120 61.246 0.874 RESID 216 (F): CB 39.720 39.720 38.382 1.338 RESID 216 (F): H 8.010 8.010 8.379 -0.369 RESID 217 (A): N 118.990 118.990 119.782 -0.792 RESID 217 (A): HA 4.110 4.110 4.332 -0.222 RESID 217 (A): C 177.330 177.330 178.232 -0.902 RESID 217 (A): CA 53.750 53.750 53.009 0.741 RESID 217 (A): CB 17.600 17.600 18.665 -1.065 RESID 217 (A): H 7.720 7.720 7.858 -0.138 RESID 218 (A): N 118.690 118.690 120.594 -1.904 RESID 218 (A): HA 4.360 4.360 4.375 -0.015 RESID 218 (A): C 177.930 177.930 177.600 0.330 RESID 218 (A): CA 52.090 52.090 52.737 -0.647 RESID 218 (A): CB 19.740 19.740 19.643 0.097 RESID 218 (A): H 7.280 7.280 7.791 -0.511 RESID 219 (L): N 119.980 119.980 121.197 -1.217 RESID 219 (L): HA 4.270 4.270 4.605 -0.335 RESID 219 (L): C 176.150 176.150 175.014 1.136 RESID 219 (L): CA 56.170 56.170 54.124 2.046 RESID 219 (L): CB 42.810 42.810 44.446 -1.636 RESID 219 (L): H 7.050 7.050 7.593 -0.543 RESID 220 (T): N 112.070 112.070 116.901 -4.831 RESID 220 (T): HA 4.700 4.700 4.896 -0.196 RESID 220 (T): C 173.400 173.400 173.388 0.012 RESID 220 (T): CA 58.190 58.190 58.357 -0.167 RESID 220 (T): CB 70.960 70.960 69.171 1.789 RESID 220 (T): H 8.040 8.040 8.235 -0.195 RESID 221 (P): HA 4.710 4.710 4.628 0.082 RESID 221 (P): C 176.720 176.720 176.481 0.239 RESID 221 (P): CA 62.910 62.910 62.544 0.366 RESID 221 (P): CB 34.250 34.250 32.484 1.766 RESID 222 (T): N 120.460 120.460 118.261 2.199 RESID 222 (T): HA 4.250 4.250 4.451 -0.201 RESID 222 (T): C 175.190 175.190 175.377 -0.187 RESID 222 (T): CA 64.650 64.650 62.919 1.731 RESID 222 (T): CB 70.410 70.410 68.557 1.853 RESID 222 (T): H 8.530 8.530 8.402 0.128 RESID 223 (F): N 122.260 122.260 123.720 -1.460 RESID 223 (F): HA 4.990 4.990 4.725 0.265 RESID 223 (F): C 172.560 172.560 174.578 -2.018 RESID 223 (F): CA 56.770 56.770 57.290 -0.520 RESID 223 (F): CB 40.590 40.590 39.262 1.328 RESID 223 (F): H 8.950 8.950 7.724 1.226 RESID 224 (L): N 123.440 123.440 119.650 3.790 RESID 224 (L): HA 4.670 4.670 4.442 0.228 RESID 224 (L): C 175.090 175.090 177.037 -1.947 RESID 224 (L): CA 54.030 54.030 53.669 0.361 RESID 224 (L): CB 46.300 46.300 43.358 2.942 RESID 224 (L): H 7.210 7.210 7.178 0.032 RESID 225 (T): N 113.010 113.010 116.119 -3.109 RESID 225 (T): HA 4.790 4.790 4.625 0.165 RESID 225 (T): C 176.130 176.130 174.687 1.443 RESID 225 (T): CA 59.860 59.860 61.092 -1.232 RESID 225 (T): CB 72.860 72.860 70.623 2.237 RESID 225 (T): H 9.200 9.200 8.471 0.729 RESID 226 (S): N 115.350 115.350 120.183 -4.833 RESID 226 (S): C 177.410 177.410 175.805 1.605 RESID 226 (S): CA 57.400 57.400 58.027 -0.627 RESID 226 (S): CB 66.200 66.200 63.687 2.513 RESID 226 (S): H 8.830 8.830 8.700 0.130 RESID 227 (E): N 121.200 121.200 121.150 0.050 RESID 227 (E): HA 4.020 4.020 4.013 0.007 RESID 227 (E): C 177.680 177.680 177.585 0.095 RESID 227 (E): CA 59.500 59.500 58.682 0.818 RESID 227 (E): CB 29.570 29.570 29.502 0.068 RESID 227 (E): H 8.320 8.320 8.798 -0.478 RESID 228 (D): N 115.350 115.350 118.139 -2.789 RESID 228 (D): HA 4.550 4.550 4.407 0.143 RESID 228 (D): C 177.640 177.640 178.082 -0.442 RESID 228 (D): CA 57.400 57.400 56.869 0.531 RESID 228 (D): CB 43.050 43.050 40.817 2.233 RESID 228 (D): H 7.570 7.570 8.127 -0.557 RESID 229 (I): N 108.150 108.150 114.626 -6.476 RESID 229 (I): HA 4.510 4.510 4.367 0.143 RESID 229 (I): C 173.130 173.130 177.392 -4.262 RESID 229 (I): CA 61.290 61.290 62.424 -1.134 RESID 229 (I): CB 39.400 39.400 39.255 0.145 RESID 229 (I): H 7.190 7.190 7.692 -0.502 RESID 230 (S): N 115.290 115.290 117.701 -2.411 RESID 230 (S): HA 4.760 4.760 3.782 0.978 RESID 230 (S): C 176.060 176.060 174.645 1.415 RESID 230 (S): CA 57.920 57.920 58.132 -0.212 RESID 230 (S): CB 66.120 66.120 62.203 3.917 RESID 230 (S): H 7.460 7.460 8.284 -0.824 RESID 231 (G): C 173.260 173.260 173.689 -0.429 RESID 231 (G): CA 45.550 45.550 44.806 0.744 RESID 232 (Y): N 115.290 115.290 117.291 -2.001 RESID 232 (Y): HA 4.700 4.700 4.680 0.020 RESID 232 (Y): C 172.820 172.820 174.700 -1.880 RESID 232 (Y): CA 55.100 55.100 54.519 0.581 RESID 232 (Y): CB 39.800 39.800 39.493 0.307 RESID 232 (Y): H 7.370 7.370 6.747 0.623 RESID 233 (L): N 120.980 120.980 122.192 -1.212 RESID 233 (L): HA 4.430 4.430 4.418 0.012 RESID 233 (L): C 176.360 176.360 177.370 -1.010 RESID 233 (L): CA 55.660 55.660 54.052 1.608 RESID 233 (L): CB 40.430 40.430 39.470 0.960 RESID 233 (L): H 8.830 8.830 8.711 0.119 RESID 234 (T): N 116.170 116.170 115.439 0.731 RESID 234 (T): HA 4.010 4.010 3.454 0.556 RESID 234 (T): C 173.070 173.070 173.951 -0.881 RESID 234 (T): CA 62.910 62.910 63.564 -0.654 RESID 234 (T): CB 70.170 70.170 68.726 1.444 RESID 234 (T): H 8.050 8.050 7.926 0.124 RESID 235 (V): N 117.640 117.640 122.063 -4.423 RESID 235 (V): HA 4.210 4.210 4.203 0.007 RESID 235 (V): C 172.330 172.330 173.247 -0.917 RESID 235 (V): CA 58.750 58.750 58.142 0.608 RESID 235 (V): CB 35.880 35.880 33.605 2.275 RESID 235 (V): H 7.160 7.160 7.361 -0.201 RESID 236 (P): HA 4.190 4.190 4.534 -0.344 RESID 236 (P): C 173.710 173.710 175.487 -1.777 RESID 236 (P): CA 62.830 62.830 61.633 1.197 RESID 236 (P): CB 32.270 32.270 32.935 -0.665 RESID 237 (E): N 113.540 113.540 119.689 -6.149 RESID 237 (E): HA 4.380 4.380 4.074 0.306 RESID 237 (E): C 176.690 176.690 178.119 -1.429 RESID 237 (E): CA 53.750 53.750 55.531 -1.781 RESID 237 (E): CB 33.220 33.220 30.628 2.592 RESID 237 (E): H 7.930 7.930 8.457 -0.527 RESID 238 (Y): N 119.400 119.400 121.458 -2.058 RESID 238 (Y): HA 4.000 4.000 4.252 -0.252 RESID 238 (Y): C 177.610 177.610 175.802 1.808 RESID 238 (Y): CA 62.630 62.630 59.891 2.740 RESID 238 (Y): CB 37.740 37.740 38.385 -0.645 RESID 238 (Y): H 8.490 8.490 8.803 -0.313 RESID 239 (G): N 104.160 104.160 102.571 1.589 RESID 239 (G): C 173.350 173.350 172.977 0.373 RESID 239 (G): CA 45.270 45.270 44.956 0.314 RESID 239 (G): H 7.960 7.960 7.827 0.133 RESID 240 (A): N 121.860 121.860 123.403 -1.543 RESID 240 (A): HA 4.170 4.170 4.733 -0.563 RESID 240 (A): C 172.160 172.160 174.575 -2.415 RESID 240 (A): CA 50.110 50.110 49.630 0.480 RESID 240 (A): CB 20.930 20.930 19.855 1.075 RESID 240 (A): H 6.910 6.910 7.731 -0.821 RESID 241 (P): HA 4.550 4.550 3.199 1.351 RESID 241 (P): C 176.610 176.610 174.860 1.750 RESID 241 (P): CA 61.520 61.520 61.833 -0.313 RESID 241 (P): CB 33.300 33.300 32.217 1.083 RESID 242 (M): N 114.000 114.000 117.279 -3.279 RESID 242 (M): HA 4.390 4.390 4.399 -0.009 RESID 242 (M): C 173.960 173.960 173.803 0.157 RESID 242 (M): CA 54.660 54.660 53.886 0.774 RESID 242 (M): CB 34.170 34.170 36.107 -1.937 RESID 242 (M): H 8.040 8.040 7.501 0.539 RESID 243 (N): N 119.570 119.570 122.475 -2.905 RESID 243 (N): HA 4.940 4.940 4.773 0.167 RESID 243 (N): C 174.320 174.320 175.161 -0.841 RESID 243 (N): CA 53.080 53.080 52.318 0.762 RESID 243 (N): CB 38.850 38.850 39.674 -0.824 RESID 243 (N): H 7.960 7.960 8.410 -0.450 RESID 244 (A): N 132.250 132.250 128.679 3.571 RESID 244 (A): C 181.580 181.580 178.486 3.094 RESID 244 (A): CA 55.770 55.770 54.818 0.952 RESID 244 (A): CB 19.030 19.030 18.810 0.220 RESID 244 (A): H 12.110 12.110 8.689 3.421 RESID 245 (A): N 125.780 125.780 122.126 3.654 RESID 245 (A): HA 3.870 3.870 4.025 -0.155 RESID 245 (A): C 180.640 180.640 179.543 1.097 RESID 245 (A): CA 55.660 55.660 55.130 0.530 RESID 245 (A): CB 17.840 17.840 18.071 -0.231 RESID 245 (A): H 10.240 10.240 8.221 2.019 RESID 246 (K): N 119.810 119.810 119.328 0.482 RESID 246 (K): HA 3.830 3.830 4.066 -0.236 RESID 246 (K): C 180.500 180.500 178.364 2.136 RESID 246 (K): CA 59.900 59.900 59.222 0.678 RESID 246 (K): CB 31.320 31.320 32.439 -1.119 RESID 246 (K): H 8.470 8.470 8.177 0.293 RESID 247 (W): N 121.170 121.170 121.656 -0.486 RESID 247 (W): HA 4.620 4.620 4.341 0.279 RESID 247 (W): C 176.510 176.510 177.836 -1.326 RESID 247 (W): CA 59.820 59.820 59.821 -0.001 RESID 247 (W): CB 29.570 29.570 29.660 -0.090 RESID 247 (W): H 8.330 8.330 8.176 0.154 RESID 248 (A): N 119.130 119.130 120.293 -1.163 RESID 248 (A): HA 4.540 4.540 3.733 0.807 RESID 248 (A): C 182.110 182.110 179.404 2.706 RESID 248 (A): CA 54.190 54.190 55.125 -0.935 RESID 248 (A): CB 18.710 18.710 18.039 0.671 RESID 248 (A): H 7.990 7.990 8.624 -0.634 RESID 249 (K): N 116.000 116.000 119.394 -3.394 RESID 249 (K): HA 3.970 3.970 4.046 -0.076 RESID 249 (K): C 179.380 179.380 178.799 0.581 RESID 249 (K): CA 58.710 58.710 59.517 -0.807 RESID 249 (K): CB 32.510 32.510 32.738 -0.228 RESID 249 (K): H 6.900 6.900 7.744 -0.844 RESID 250 (V): N 122.270 122.270 116.271 5.999 RESID 250 (V): HA 3.340 3.340 3.751 -0.411 RESID 250 (V): C 178.160 178.160 177.965 0.195 RESID 250 (V): CA 66.760 66.760 66.082 0.678 RESID 250 (V): CB 30.840 30.840 31.254 -0.414 RESID 250 (V): H 7.050 7.050 8.001 -0.951 RESID 251 (E): N 120.520 120.520 120.334 0.186 RESID 251 (E): HA 3.180 3.180 3.867 -0.687 RESID 251 (E): C 179.480 179.480 178.829 0.651 RESID 251 (E): CA 60.690 60.690 59.200 1.490 RESID 251 (E): CB 28.070 28.070 28.613 -0.543 RESID 251 (E): H 8.020 8.020 8.584 -0.564 RESID 252 (G): N 102.930 102.930 107.377 -4.447 RESID 252 (G): C 176.920 176.920 176.555 0.365 RESID 252 (G): CA 47.410 47.410 47.206 0.204 RESID 252 (G): H 7.830 7.830 7.995 -0.165 RESID 253 (M): N 123.200 123.200 121.628 1.572 RESID 253 (M): HA 4.250 4.250 4.127 0.123 RESID 253 (M): C 179.370 179.370 178.542 0.828 RESID 253 (M): CA 59.300 59.300 59.331 -0.032 RESID 253 (M): CB 33.930 33.930 32.629 1.302 RESID 253 (M): H 7.890 7.890 7.884 0.006 RESID 254 (I): N 120.150 120.150 120.344 -0.194 RESID 254 (I): HA 3.560 3.560 3.652 -0.092 RESID 254 (I): C 177.250 177.250 177.969 -0.719 RESID 254 (I): CA 66.520 66.520 65.530 0.990 RESID 254 (I): CB 38.290 38.290 37.655 0.635 RESID 254 (I): H 8.260 8.260 8.237 0.023 RESID 255 (H): N 119.810 119.810 119.590 0.220 RESID 255 (H): HA 4.000 4.000 4.167 -0.167 RESID 255 (H): C 176.460 176.460 177.461 -1.001 RESID 255 (H): CA 60.330 60.330 59.866 0.464 RESID 255 (H): CB 31.630 31.630 29.499 2.131 RESID 255 (H): H 8.900 8.900 8.891 0.009 RESID 256 (G): N 103.160 103.160 106.545 -3.385 RESID 256 (G): C 176.320 176.320 175.689 0.631 RESID 256 (G): CA 46.890 46.890 46.697 0.193 RESID 256 (G): H 8.030 8.030 8.059 -0.029 RESID 257 (K): N 119.510 119.510 119.345 0.165 RESID 257 (K): HA 4.000 4.000 4.088 -0.088 RESID 257 (K): C 178.660 178.660 178.989 -0.329 RESID 257 (K): CA 56.490 56.490 57.208 -0.718 RESID 257 (K): CB 31.550 31.550 32.287 -0.737 RESID 257 (K): H 7.120 7.120 7.717 -0.597 RESID 258 (L): N 120.570 120.570 120.228 0.342 RESID 258 (L): HA 3.930 3.930 4.057 -0.127 RESID 258 (L): C 177.230 177.230 176.998 0.232 RESID 258 (L): CA 57.520 57.520 56.853 0.667 RESID 258 (L): CB 42.970 42.970 41.986 0.984 RESID 258 (L): H 8.060 8.060 8.257 -0.197 RESID 259 (E): N 114.590 114.590 114.010 0.580 RESID 259 (E): HA 4.280 4.280 4.304 -0.024 RESID 259 (E): C 176.230 176.230 176.562 -0.332 RESID 259 (E): CA 55.340 55.340 55.323 0.017 RESID 259 (E): CB 29.330 29.330 29.150 0.180 RESID 259 (E): H 7.330 7.330 7.612 -0.282 RESID 260 (S): N 115.240 115.240 115.762 -0.522 RESID 260 (S): HA 4.490 4.490 4.416 0.074 RESID 260 (S): C 173.770 173.770 175.154 -1.384 RESID 260 (S): CA 58.350 58.350 57.304 1.046 RESID 260 (S): CB 65.090 65.090 63.781 1.309 RESID 260 (S): H 7.130 7.130 7.584 -0.454 RESID 261 (S): C 174.600 174.600 174.446 0.154 RESID 261 (S): CA 59.980 59.980 58.233 1.747 RESID 261 (S): CB 63.750 63.750 63.266 0.484 RESID 262 (E): N 121.800 121.800 121.882 -0.082 RESID 262 (E): HA 4.470 4.470 4.306 0.164 RESID 262 (E): C 174.650 174.650 175.362 -0.712 RESID 262 (E): CA 55.620 55.620 56.096 -0.476 RESID 262 (E): CB 30.210 30.210 30.556 -0.346 RESID 262 (E): H 7.840 7.840 7.560 0.280 RESID 263 (V): N 124.080 124.080 124.143 -0.063 RESID 263 (V): HA 4.250 4.250 4.154 0.096 RESID 263 (V): C 174.460 174.460 174.602 -0.142 RESID 263 (V): CA 59.820 59.820 60.775 -0.955 RESID 263 (V): CB 33.620 33.620 31.308 2.312 RESID 263 (V): H 8.020 8.020 8.226 -0.206 RESID 264 (P): HA 4.520 4.520 4.341 0.179 RESID 266 (N): C 176.490 176.490 177.220 -0.730 RESID 266 (N): CA 54.780 54.780 56.830 -2.050 RESID 266 (N): CB 38.060 38.060 37.989 0.071 RESID 267 (L): N 120.680 120.680 117.777 2.903 RESID 267 (L): HA 4.010 4.010 3.968 0.042 RESID 267 (L): C 178.050 178.050 178.433 -0.383 RESID 267 (L): CA 58.830 58.830 57.781 1.049 RESID 267 (L): CB 42.340 42.340 41.101 1.239 RESID 267 (L): H 7.660 7.660 7.815 -0.155 RESID 268 (K): N 116.740 116.740 120.335 -3.595 RESID 268 (K): HA 3.730 3.730 3.943 -0.213 RESID 268 (K): C 178.520 178.520 178.463 0.057 RESID 268 (K): CA 61.800 61.800 58.838 2.962 RESID 268 (K): CB 32.110 32.110 31.868 0.242 RESID 268 (K): H 8.280 8.280 7.659 0.621 RESID 269 (A): N 121.270 121.270 122.393 -1.123 RESID 269 (A): HA 4.240 4.240 4.017 0.223 RESID 269 (A): C 180.890 180.890 179.938 0.952 RESID 269 (A): CA 55.180 55.180 55.234 -0.054 RESID 269 (A): CB 18.470 18.470 18.283 0.187 RESID 269 (A): H 7.710 7.710 7.937 -0.227 RESID 270 (L): N 119.980 119.980 118.891 1.089 RESID 270 (L): HA 4.090 4.090 3.963 0.127 RESID 270 (L): C 179.330 179.330 179.380 -0.050 RESID 270 (L): CA 58.070 58.070 57.699 0.371 RESID 270 (L): CB 42.420 42.420 41.221 1.199 RESID 270 (L): H 7.750 7.750 8.394 -0.644 RESID 271 (V): N 118.450 118.450 120.004 -1.554 RESID 271 (V): HA 3.830 3.830 3.952 -0.122 RESID 271 (V): C 177.110 177.110 178.150 -1.040 RESID 271 (V): CA 67.710 67.710 66.652 1.058 RESID 271 (V): CB 31.710 31.710 30.792 0.918 RESID 271 (V): H 8.560 8.560 8.284 0.276 RESID 272 (A): N 122.560 122.560 121.683 0.877 RESID 272 (A): HA 3.880 3.880 4.009 -0.129 RESID 272 (A): C 178.700 178.700 179.905 -1.205 RESID 272 (A): CA 56.130 56.130 55.708 0.422 RESID 272 (A): CB 18.390 18.390 18.225 0.165 RESID 272 (A): H 8.120 8.120 8.670 -0.550 RESID 273 (E): N 117.290 117.290 119.040 -1.750 RESID 273 (E): HA 3.990 3.990 4.097 -0.107 RESID 273 (E): C 178.630 178.630 179.167 -0.537 RESID 273 (E): CA 60.140 60.140 59.107 1.033 RESID 273 (E): CB 29.970 29.970 29.380 0.590 RESID 273 (E): H 7.670 7.670 8.172 -0.502 RESID 274 (L): N 120.450 120.450 121.616 -1.166 RESID 274 (L): HA 4.000 4.000 4.044 -0.044 RESID 274 (L): C 178.400 178.400 179.139 -0.739 RESID 274 (L): CA 58.910 58.910 58.030 0.880 RESID 274 (L): CB 43.530 43.530 42.099 1.431 RESID 274 (L): H 8.420 8.420 8.465 -0.045 RESID 275 (I): N 117.580 117.580 119.762 -2.182 RESID 275 (I): HA 3.530 3.530 3.753 -0.224 RESID 275 (I): C 178.850 178.850 178.583 0.267 RESID 275 (I): CA 66.080 66.080 63.873 2.207 RESID 275 (I): CB 38.770 38.770 36.373 2.397 RESID 275 (I): H 8.700 8.700 8.691 0.009 RESID 276 (E): N 119.100 119.100 119.560 -0.460 RESID 276 (E): HA 4.000 4.000 4.072 -0.072 RESID 276 (E): C 178.540 178.540 179.072 -0.532 RESID 276 (E): CA 60.450 60.450 59.235 1.215 RESID 276 (E): CB 30.520 30.520 29.467 1.053 RESID 276 (E): H 7.950 7.950 8.248 -0.298 RESID 277 (L): N 120.590 120.590 120.780 -0.190 RESID 277 (L): HA 4.220 4.220 4.078 0.142 RESID 277 (L): C 179.520 179.520 179.022 0.498 RESID 277 (L): CA 58.350 58.350 58.281 0.069 RESID 277 (L): CB 43.290 43.290 41.593 1.698 RESID 277 (L): H 8.550 8.550 8.594 -0.044 RESID 278 (R): N 116.470 116.470 118.142 -1.672 RESID 278 (R): HA 3.740 3.740 4.037 -0.297 RESID 278 (R): C 179.190 179.190 178.431 0.759 RESID 278 (R): CA 61.680 61.680 59.994 1.686 RESID 278 (R): CB 31.400 31.400 30.124 1.276 RESID 278 (R): H 8.590 8.590 8.747 -0.157 RESID 279 (A): N 120.470 120.470 122.270 -1.800 RESID 279 (A): HA 3.910 3.910 4.064 -0.154 RESID 279 (A): C 181.350 181.350 180.065 1.285 RESID 279 (A): CA 55.700 55.700 55.194 0.506 RESID 279 (A): CB 17.280 17.280 18.009 -0.729 RESID 279 (A): H 8.050 8.050 8.195 -0.145 RESID 280 (Q): N 120.070 120.070 117.776 2.294 RESID 280 (Q): HA 4.020 4.020 3.990 0.030 RESID 280 (Q): C 179.490 179.490 178.519 0.971 RESID 280 (Q): CA 59.300 59.300 58.902 0.398 RESID 280 (Q): CB 29.180 29.180 28.705 0.475 RESID 280 (Q): H 8.300 8.300 8.174 0.126 RESID 281 (M): N 119.810 119.810 120.908 -1.098 RESID 281 (M): HA 3.730 3.730 4.219 -0.489 RESID 281 (M): C 177.490 177.490 178.343 -0.853 RESID 281 (M): CA 60.690 60.690 58.255 2.435 RESID 281 (M): CB 33.930 33.930 32.575 1.355 RESID 281 (M): H 8.420 8.420 8.239 0.181 RESID 282 (M): N 114.000 114.000 118.130 -4.130 RESID 282 (M): HA 3.880 3.880 4.267 -0.387 RESID 282 (M): C 177.650 177.650 178.596 -0.946 RESID 282 (M): CA 58.670 58.670 56.426 2.244 RESID 282 (M): CB 33.300 33.300 30.833 2.467 RESID 282 (M): H 7.890 7.890 8.699 -0.809 RESID 283 (A): N 119.970 119.970 123.323 -3.353 RESID 283 (A): HA 4.140 4.140 4.040 0.100 RESID 283 (A): C 180.580 180.580 179.240 1.340 RESID 283 (A): CA 54.110 54.110 55.172 -1.062 RESID 283 (A): CB 17.680 17.680 18.145 -0.465 RESID 283 (A): H 7.580 7.580 8.172 -0.592 RESID 284 (L): N 120.920 120.920 116.438 4.482 RESID 284 (L): HA 3.960 3.960 4.097 -0.137 RESID 284 (L): C 177.910 177.910 179.690 -1.780 RESID 284 (L): CA 57.920 57.920 56.802 1.118 RESID 284 (L): CB 42.500 42.500 42.099 0.401 RESID 284 (L): H 7.460 7.460 8.033 -0.573 RESID 285 (L): N 116.470 116.470 121.878 -5.408 RESID 285 (L): HA 3.680 3.680 4.057 -0.377 RESID 285 (L): C 178.310 178.310 177.748 0.562 RESID 285 (L): CA 57.440 57.440 57.289 0.151 RESID 285 (L): CB 43.050 43.050 41.973 1.077 RESID 285 (L): H 6.980 6.980 8.085 -1.105 RESID 286 (Y): N 111.080 111.080 115.613 -4.533 RESID 286 (Y): HA 4.900 4.900 4.683 0.217 RESID 286 (Y): C 176.090 176.090 176.504 -0.414 RESID 286 (Y): CA 56.050 56.050 57.278 -1.228 RESID 286 (Y): CB 40.910 40.910 38.247 2.663 RESID 286 (Y): H 7.660 7.660 8.536 -0.876 RESID 287 (G): N 108.260 108.260 109.947 -1.687 RESID 287 (G): CA 44.320 44.320 43.466 0.854 RESID 287 (G): H 7.750 7.750 7.446 0.304 RESID 289 (I): HA 3.490 3.490 3.724 -0.234 RESID 289 (I): CA 63.580 63.580 64.462 -0.882 RESID 289 (I): CB 38.280 38.280 37.815 0.466 RESID 290 (G): CA 45.740 45.740 45.776 -0.036 N HA C CA CB H RESID 71 (T): -5.937 -0.164 0.882 0.481 1.357 -0.870 RESID 72 (L): -1.287 ----- -0.724 -0.730 0.534 0.358 RESID 73 (D): -1.276 -0.024 0.937 0.543 0.072 -0.325 RESID 74 (V): 2.641 -0.062 0.987 0.796 0.368 -0.098 RESID 75 (L): 0.027 0.095 0.206 -0.249 1.702 -0.334 RESID 76 (R): -2.468 -0.195 -0.439 2.441 0.914 -0.375 RESID 77 (G): -3.187 ----- -0.127 0.208 ----- -0.564 RESID 78 (E): -2.655 0.245 -0.114 -0.386 1.848 -0.063 RESID 79 (L): -4.221 0.588 0.926 -1.821 3.240 -0.379 RESID 80 (R): 0.391 -0.237 -0.357 2.914 1.641 -0.471 RESID 81 (G): 0.979 ----- -2.316 1.253 ----- 0.661 RESID 82 (Q): ----- ----- 1.497 -0.459 0.423 ----- RESID 83 (R): -1.419 -0.024 -0.705 0.712 0.155 -1.233 RESID 84 (E): -1.156 -0.264 0.122 1.474 -0.197 0.103 RESID 85 (A): 0.532 0.062 0.517 0.469 -0.134 0.215 RESID 86 (F): -0.455 0.079 0.314 -0.596 0.172 -0.879 RESID 87 (L): -2.713 0.013 0.182 -0.148 0.496 -0.529 RESID 88 (S): -0.672 -0.049 -1.174 1.034 ----- -0.490 RESID 89 (E): -1.333 -0.071 -0.136 0.200 0.299 -0.413 RESID 90 (I): 0.325 -0.291 -1.257 0.383 -0.388 -0.803 RESID 91 (I): -2.179 -0.433 -0.002 2.853 0.725 -0.477 RESID 92 (K): -2.339 -0.010 -0.593 -0.480 0.323 -0.853 RESID 93 (S): -0.292 0.241 0.360 -2.280 1.571 -0.055 RESID 94 (D): 0.070 0.113 1.006 0.797 0.963 -0.074 RESID 95 (G): 0.648 ----- -0.667 -0.504 ----- 0.621 RESID 97 (F): ----- 0.544 -0.005 -0.126 0.061 ----- RESID 98 (T): 1.919 0.291 2.226 0.253 0.012 0.809 RESID 99 (I): -3.131 -0.046 -0.427 -3.522 -0.997 0.969 RESID 100 (L): 0.187 -0.105 2.318 -0.423 -1.434 -0.952 RESID 101 (Q): 2.137 -0.165 ----- 0.831 3.528 -0.134 RESID 102 (L): ----- ----- -0.682 0.604 -0.341 ----- RESID 103 (V): 0.435 -0.455 -0.236 -0.744 0.324 -0.209 RESID 104 (G): 0.440 ----- -0.965 0.874 ----- -0.292 RESID 105 (Y): -1.947 -0.444 -0.684 3.654 -0.344 -0.140 RESID 106 (L): -1.178 -0.148 0.125 0.487 1.198 -0.728 RESID 107 (R): -2.220 -0.274 0.949 1.411 2.321 0.438 RESID 108 (V): 2.029 -0.092 0.759 1.163 -1.107 0.333 RESID 109 (V): -7.340 0.778 -2.619 -3.396 -0.354 -0.168 RESID 110 (D): 3.157 0.269 -1.155 2.198 4.898 -0.964 RESID 111 (T): -12.904 0.981 -1.155 -4.710 0.985 -1.544 RESID 112 (D): -2.586 -0.611 0.888 0.313 -1.141 0.462 RESID 113 (L): 1.856 -0.146 3.806 -0.757 -0.999 1.855 RESID 114 (L): -0.724 -0.008 1.109 -0.085 -0.386 0.501 RESID 115 (L): 1.170 -0.290 -2.184 1.440 4.085 0.217 RESID 116 (K): -1.075 -0.157 0.713 0.305 -0.268 -0.245 RESID 117 (V): -1.251 -0.432 -0.673 1.640 -0.607 -0.147 RESID 118 (D): 3.962 -0.221 0.433 0.412 1.242 0.369 RESID 119 (S): 5.095 -0.030 0.975 0.135 0.360 -0.256 RESID 120 (T): 3.655 -0.050 0.329 0.484 -0.005 -0.009 RESID 121 (K): -1.095 -0.078 -0.122 0.504 2.632 0.290 RESID 122 (V): -0.463 -0.432 2.230 2.861 0.918 -0.371 RESID 123 (D): 1.176 0.143 0.279 -0.325 0.969 0.041 RESID 124 (E): -0.256 -0.022 0.864 0.864 0.284 0.169 RESID 125 (A): -2.038 -0.202 -0.733 0.318 1.755 0.113 RESID 126 (G): 0.663 ----- -0.188 0.637 ----- -0.258 RESID 127 (K): -1.024 -0.104 1.588 0.927 0.600 -0.263 RESID 128 (K): -1.117 -0.020 0.960 0.077 0.184 -0.781 RESID 129 (V): 0.265 -0.186 -0.775 0.135 0.185 -0.184 RESID 130 (K): 0.706 -0.331 -0.160 0.928 1.386 0.461 RESID 131 (A): -4.181 0.163 1.160 -0.023 0.370 -0.214 RESID 132 (Y): 0.111 0.269 -1.221 0.126 0.043 -0.204 RESID 133 (L): -2.555 0.232 -0.346 -0.322 -1.400 -0.238 RESID 134 (E): 1.436 -0.287 1.264 0.907 0.522 -0.346 RESID 135 (K): 0.137 -0.078 0.718 0.531 -0.261 0.118 RESID 136 (I): -1.795 0.316 -1.003 0.512 -0.576 -0.234 RESID 137 (G): -1.018 ----- 1.010 0.815 ----- -0.516 RESID 138 (I): 3.059 -0.139 -0.687 0.699 -0.189 0.285 RESID 139 (R): -1.683 0.258 0.620 -0.921 1.341 0.050 RESID 140 (G): -3.864 ----- -0.530 1.515 ----- -0.250 RESID 141 (D): ----- 0.215 -1.232 -1.816 -0.487 ----- RESID 142 (S): -0.519 0.034 0.420 -0.773 3.023 -0.230 RESID 143 (V): 3.979 -0.204 -1.005 0.955 -0.235 0.635 RESID 144 (E): 0.429 -0.577 -1.342 4.419 -0.304 0.921 RESID 145 (A): -3.663 0.053 0.750 0.204 1.301 -0.521 RESID 146 (A): -2.052 0.119 -0.145 0.328 0.365 0.084 RESID 147 (L): -0.450 -0.135 0.083 0.468 1.706 0.164 RESID 148 (D): 1.534 0.298 0.813 0.417 -0.128 -0.002 RESID 149 (N): 0.200 -0.045 0.131 0.248 0.113 -0.265 RESID 150 (L): -0.672 0.173 -1.373 0.717 0.081 -0.238 RESID 151 (M): -2.359 0.168 0.671 -0.751 -0.458 0.262 RESID 152 (I): 0.543 0.112 0.296 1.731 2.112 -0.339 RESID 153 (K): -1.118 0.162 0.023 0.668 1.417 -0.759 RESID 154 (V): -0.063 -0.003 0.433 1.017 1.379 0.237 RESID 155 (Y): 0.511 -0.016 0.152 2.238 0.709 0.042 RESID 156 (E): -1.543 0.157 0.691 -0.092 0.559 -0.247 RESID 157 (I): 1.144 0.229 -0.110 -0.392 0.956 -0.269 RESID 158 (T): 0.886 0.070 -0.413 -0.722 0.585 -0.121 RESID 159 (K): 0.297 -0.136 0.272 1.349 -0.363 -0.241 RESID 160 (G): -2.612 ----- 0.471 -0.171 ----- 0.070 RESID 161 (T): 1.805 -0.083 1.279 1.067 -1.274 0.194 RESID 162 (V): 0.744 -0.215 0.915 0.470 0.300 -0.069 RESID 163 (E): 0.460 -0.088 1.459 0.736 0.013 -0.164 RESID 164 (S): 0.448 -0.100 0.046 -0.295 0.451 -0.013 RESID 165 (S): ----- ----- 1.445 0.988 0.702 ----- RESID 166 (A): 0.593 -0.469 0.033 1.408 0.603 0.214 RESID 167 (Q): -4.864 -0.146 1.436 0.934 -0.266 -0.684 RESID 168 (G): 3.280 ----- 1.121 1.945 ----- 0.807 RESID 169 (T): -3.142 -0.164 0.554 1.679 1.358 0.179 RESID 170 (D): -3.646 0.064 0.710 1.461 2.490 -0.252 RESID 171 (S): -1.302 -0.008 -0.641 0.038 0.082 0.543 RESID 172 (E): 1.555 0.022 0.917 -0.597 0.144 -0.166 RESID 173 (E): 2.150 -0.127 0.611 1.250 1.053 -0.008 RESID 174 (L): 0.582 0.069 -0.840 1.221 0.089 0.392 RESID 175 (K): -1.585 -0.140 -0.464 1.056 0.205 -0.409 RESID 176 (T): -2.780 -0.175 0.404 -0.265 1.063 -0.458 RESID 177 (L): 1.798 -0.291 -0.339 -0.079 0.832 -0.303 RESID 178 (L): -2.271 0.004 0.177 0.550 0.858 0.645 RESID 179 (L): -1.092 0.051 0.479 0.781 1.447 -0.854 RESID 180 (K): 0.787 0.189 -0.449 -0.986 -0.515 -0.757 RESID 181 (F): 0.169 0.490 0.202 -3.419 -0.215 0.404 RESID 182 (S): -2.365 -0.044 0.687 -0.486 0.533 -0.006 RESID 183 (E): 1.010 0.058 0.990 0.629 0.243 -0.044 RESID 184 (D): 0.417 0.133 1.517 -0.036 0.053 0.311 RESID 185 (L): 0.147 0.265 0.360 0.261 0.693 0.111 RESID 186 (K): 0.335 0.169 -0.196 0.487 0.510 0.033 RESID 187 (A): -1.562 0.052 0.501 0.221 0.058 0.049 RESID 188 (E): -0.131 0.394 0.009 -0.118 1.119 -0.694 RESID 189 (Q): -1.707 0.113 0.915 1.657 0.820 0.027 RESID 190 (E): -2.769 0.186 -0.299 -0.375 0.728 0.017 RESID 191 (L): -3.108 0.158 -0.205 -0.845 1.276 -0.570 RESID 192 (H): -2.414 0.545 -1.650 -1.927 0.989 -0.888 RESID 193 (S): 1.324 0.908 ----- -1.213 2.104 -0.073 RESID 194 (E): ----- ----- -1.859 -1.203 0.759 ----- RESID 195 (A): 1.479 0.053 -0.623 -0.612 0.785 0.433 RESID 196 (K): 1.951 -0.076 0.468 1.905 -0.293 -0.015 RESID 197 (G): 0.648 ----- 0.079 1.034 ----- 0.553 RESID 198 (G): -0.413 ----- -0.475 -0.355 ----- -0.488 RESID 199 (E): -0.343 0.042 0.121 0.849 0.983 0.008 RESID 200 (A): -0.025 -0.006 0.525 0.133 -0.073 0.520 RESID 201 (L): 0.217 0.092 0.505 -0.334 0.142 -0.500 RESID 202 (L): 0.650 -0.126 0.619 0.690 0.143 -0.399 RESID 203 (S): -2.029 0.028 0.604 -0.598 0.276 -0.073 RESID 204 (S): -1.591 -0.340 1.170 0.926 0.497 -0.682 RESID 205 (M): -0.573 0.107 -0.583 0.569 0.896 -0.378 RESID 206 (K): 3.880 -0.217 -0.584 0.559 -0.046 0.685 RESID 207 (T): -0.726 0.004 -0.408 0.460 0.709 -0.183 RESID 208 (Q): 0.975 -0.056 0.049 0.339 0.578 -1.005 RESID 209 (H): 2.722 -0.455 -0.818 1.600 -1.147 0.780 RESID 210 (D): 0.846 -0.001 1.320 0.087 -0.418 0.457 RESID 211 (E): -1.333 -0.008 0.151 -0.224 -0.198 -0.311 RESID 212 (L): 2.321 0.042 -0.014 0.348 0.231 0.115 RESID 213 (L): 0.103 0.552 0.541 1.100 0.149 0.334 RESID 214 (K): -3.108 -0.079 1.074 0.417 0.087 -0.955 RESID 215 (K): 1.797 -0.012 1.116 0.771 0.410 -0.019 RESID 216 (F): -0.595 -0.078 0.880 0.874 1.338 -0.369 RESID 217 (A): -0.792 -0.222 -0.902 0.741 -1.065 -0.138 RESID 218 (A): -1.904 -0.015 0.330 -0.647 0.097 -0.511 RESID 219 (L): -1.217 -0.335 1.136 2.046 -1.636 -0.543 RESID 220 (T): -4.831 -0.196 0.012 -0.167 1.789 -0.195 RESID 221 (P): ----- 0.082 0.239 0.366 1.766 ----- RESID 222 (T): 2.199 -0.201 -0.187 1.731 1.853 0.128 RESID 223 (F): -1.460 0.265 -2.018 -0.520 1.328 1.226 RESID 224 (L): 3.790 0.228 -1.947 0.361 2.942 0.032 RESID 225 (T): -3.109 0.165 1.443 -1.232 2.237 0.729 RESID 226 (S): -4.833 ----- 1.605 -0.627 2.513 0.130 RESID 227 (E): 0.050 0.007 0.095 0.818 0.068 -0.478 RESID 228 (D): -2.789 0.143 -0.442 0.531 2.233 -0.557 RESID 229 (I): -6.476 0.143 -4.262 -1.134 0.145 -0.502 RESID 230 (S): -2.411 0.978 1.415 -0.212 3.917 -0.824 RESID 231 (G): ----- ----- -0.429 0.744 ----- ----- RESID 232 (Y): -2.001 0.020 -1.880 0.581 0.307 0.623 RESID 233 (L): -1.212 0.012 -1.010 1.608 0.960 0.119 RESID 234 (T): 0.731 0.556 -0.881 -0.654 1.444 0.124 RESID 235 (V): -4.423 0.007 -0.917 0.608 2.275 -0.201 RESID 236 (P): ----- -0.344 -1.777 1.197 -0.665 ----- RESID 237 (E): -6.149 0.306 -1.429 -1.781 2.592 -0.527 RESID 238 (Y): -2.058 -0.252 1.808 2.740 -0.645 -0.313 RESID 239 (G): 1.589 ----- 0.373 0.314 ----- 0.133 RESID 240 (A): -1.543 -0.563 -2.415 0.480 1.075 -0.821 RESID 241 (P): ----- 1.351 1.750 -0.313 1.083 ----- RESID 242 (M): -3.279 -0.009 0.157 0.774 -1.937 0.539 RESID 243 (N): -2.905 0.167 -0.841 0.762 -0.824 -0.450 RESID 244 (A): 3.571 ----- 3.094 0.952 0.220 3.421 RESID 245 (A): 3.654 -0.155 1.097 0.530 -0.231 2.019 RESID 246 (K): 0.482 -0.236 2.136 0.678 -1.119 0.293 RESID 247 (W): -0.486 0.279 -1.326 -0.001 -0.090 0.154 RESID 248 (A): -1.163 0.807 2.706 -0.935 0.671 -0.634 RESID 249 (K): -3.394 -0.076 0.581 -0.807 -0.228 -0.844 RESID 250 (V): 5.999 -0.411 0.195 0.678 -0.414 -0.951 RESID 251 (E): 0.186 -0.687 0.651 1.490 -0.543 -0.564 RESID 252 (G): -4.447 ----- 0.365 0.204 ----- -0.165 RESID 253 (M): 1.572 0.123 0.828 -0.032 1.302 0.006 RESID 254 (I): -0.194 -0.092 -0.719 0.990 0.635 0.023 RESID 255 (H): 0.220 -0.167 -1.001 0.464 2.131 0.009 RESID 256 (G): -3.385 ----- 0.631 0.193 ----- -0.029 RESID 257 (K): 0.165 -0.088 -0.329 -0.718 -0.737 -0.597 RESID 258 (L): 0.342 -0.127 0.232 0.667 0.984 -0.197 RESID 259 (E): 0.580 -0.024 -0.332 0.017 0.180 -0.282 RESID 260 (S): -0.522 0.074 -1.384 1.046 1.309 -0.454 RESID 261 (S): ----- ----- 0.154 1.747 0.484 ----- RESID 262 (E): -0.082 0.164 -0.712 -0.476 -0.346 0.280 RESID 263 (V): -0.063 0.096 -0.142 -0.955 2.312 -0.206 RESID 264 (P): ----- 0.179 ----- ----- ----- ----- RESID 266 (N): ----- ----- -0.730 -2.050 0.071 ----- RESID 267 (L): 2.903 0.042 -0.383 1.049 1.239 -0.155 RESID 268 (K): -3.595 -0.213 0.057 2.962 0.242 0.621 RESID 269 (A): -1.123 0.223 0.952 -0.054 0.187 -0.227 RESID 270 (L): 1.089 0.127 -0.050 0.371 1.199 -0.644 RESID 271 (V): -1.554 -0.122 -1.040 1.058 0.918 0.276 RESID 272 (A): 0.877 -0.129 -1.205 0.422 0.165 -0.550 RESID 273 (E): -1.750 -0.107 -0.537 1.033 0.590 -0.502 RESID 274 (L): -1.166 -0.044 -0.739 0.880 1.431 -0.045 RESID 275 (I): -2.182 -0.224 0.267 2.207 2.397 0.009 RESID 276 (E): -0.460 -0.072 -0.532 1.215 1.053 -0.298 RESID 277 (L): -0.190 0.142 0.498 0.069 1.698 -0.044 RESID 278 (R): -1.672 -0.297 0.759 1.686 1.276 -0.157 RESID 279 (A): -1.800 -0.154 1.285 0.506 -0.729 -0.145 RESID 280 (Q): 2.294 0.030 0.971 0.398 0.475 0.126 RESID 281 (M): -1.098 -0.489 -0.853 2.435 1.355 0.181 RESID 282 (M): -4.130 -0.387 -0.946 2.244 2.467 -0.809 RESID 283 (A): -3.353 0.100 1.340 -1.062 -0.465 -0.592 RESID 284 (L): 4.482 -0.137 -1.780 1.118 0.401 -0.573 RESID 285 (L): -5.408 -0.377 0.562 0.151 1.077 -1.105 RESID 286 (Y): -4.533 0.217 -0.414 -1.228 2.663 -0.876 RESID 287 (G): -1.687 ----- ----- 0.854 ----- 0.304 RESID 289 (I): ----- -0.234 ----- -0.882 0.466 ----- RESID 290 (G): ----- ----- ----- -0.036 ----- ----- DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 203 Average Difference: 0.647 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 222 Average Difference: 0.012 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 212 Average Difference: -0.084 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 217 Average Difference: -0.372 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 199 Average Difference: -0.618 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 203 Average Difference: 0.100 +/- 0.559 ppm