For BMRB entry 19974: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.280 0.037 RESID 3 (K): C 176.840 176.840 177.173 -0.333 RESID 3 (K): CA 56.180 56.180 55.927 0.253 RESID 3 (K): CB 33.030 33.030 32.229 0.801 RESID 4 (I): N 122.990 122.990 120.483 2.507 RESID 4 (I): HA 3.919 3.919 3.816 0.103 RESID 4 (I): C 176.120 176.120 176.009 0.111 RESID 4 (I): CA 61.530 61.530 62.133 -0.603 RESID 4 (I): CB 38.040 38.040 38.270 -0.230 RESID 4 (I): H 8.391 8.391 8.397 -0.006 RESID 5 (E): N 123.430 123.430 118.947 4.483 RESID 5 (E): HA 4.116 4.116 4.032 0.084 RESID 5 (E): C 175.830 175.830 176.190 -0.360 RESID 5 (E): CA 56.900 56.900 57.815 -0.915 RESID 5 (E): CB 29.350 29.350 29.743 -0.393 RESID 5 (E): H 8.508 8.508 8.266 0.242 RESID 6 (E): N 119.490 119.490 118.698 0.792 RESID 6 (E): HA 4.128 4.128 4.424 -0.296 RESID 6 (E): C 176.270 176.270 175.228 1.042 RESID 6 (E): CA 55.700 55.700 55.186 0.514 RESID 6 (E): CB 30.190 30.190 29.957 0.233 RESID 6 (E): H 7.843 7.843 7.458 0.385 RESID 7 (F): N 121.090 121.090 121.717 -0.627 RESID 7 (F): HA 4.284 4.284 4.378 -0.094 RESID 7 (F): C 174.810 174.810 176.054 -1.244 RESID 7 (F): CA 59.660 59.660 59.370 0.290 RESID 7 (F): CB 39.990 39.990 39.555 0.435 RESID 7 (F): H 8.092 8.092 8.347 -0.255 RESID 8 (L): N 116.700 116.700 117.382 -0.682 RESID 8 (L): HA 4.792 4.792 4.761 0.031 RESID 8 (L): C 176.940 176.940 175.569 1.371 RESID 8 (L): CA 52.730 52.730 53.181 -0.451 RESID 8 (L): CB 45.650 45.650 45.720 -0.070 RESID 8 (L): H 7.721 7.721 7.679 0.042 RESID 9 (T): N 113.700 113.700 113.294 0.406 RESID 9 (T): HA 4.397 4.397 4.449 -0.052 RESID 9 (T): C 175.410 175.410 175.706 -0.296 RESID 9 (T): CA 60.650 60.650 60.429 0.221 RESID 9 (T): CB 70.800 70.800 70.366 0.434 RESID 9 (T): H 9.224 9.224 8.103 1.121 RESID 10 (A): N 123.350 123.350 124.524 -1.174 RESID 10 (A): HA 4.036 4.036 4.061 -0.025 RESID 10 (A): C 181.050 181.050 180.239 0.811 RESID 10 (A): CA 55.500 55.500 54.943 0.557 RESID 10 (A): CB 17.914 17.914 18.154 -0.240 RESID 10 (A): H 8.881 8.881 8.756 0.125 RESID 11 (E): N 117.680 117.680 118.371 -0.691 RESID 11 (E): HA 3.949 3.949 4.046 -0.097 RESID 11 (E): C 179.500 179.500 179.135 0.365 RESID 11 (E): CA 59.490 59.490 59.881 -0.391 RESID 11 (E): CB 29.120 29.120 29.383 -0.263 RESID 11 (E): H 8.460 8.460 8.836 -0.376 RESID 12 (E): N 121.860 121.860 118.640 3.220 RESID 12 (E): HA 3.818 3.818 4.136 -0.318 RESID 12 (E): C 178.130 178.130 179.216 -1.086 RESID 12 (E): CA 59.210 59.210 58.957 0.253 RESID 12 (E): CB 30.800 30.800 29.509 1.291 RESID 12 (E): H 7.698 7.698 7.583 0.115 RESID 13 (E): N 118.170 118.170 120.253 -2.083 RESID 13 (E): HA 3.640 3.640 4.030 -0.390 RESID 13 (E): C 178.070 178.070 178.763 -0.693 RESID 13 (E): CA 60.539 60.539 59.371 1.168 RESID 13 (E): CB 29.130 29.130 29.554 -0.424 RESID 13 (E): H 8.493 8.493 8.551 -0.058 RESID 14 (K): N 117.980 117.980 120.060 -2.080 RESID 14 (K): HA 3.887 3.887 3.996 -0.109 RESID 14 (K): C 177.420 177.420 178.472 -1.052 RESID 14 (K): CA 59.350 59.350 59.641 -0.291 RESID 14 (K): CB 32.200 32.200 32.444 -0.244 RESID 14 (K): H 7.650 7.650 8.240 -0.590 RESID 15 (A): N 119.210 119.210 120.457 -1.247 RESID 15 (A): HA 4.098 4.098 4.140 -0.042 RESID 15 (A): C 180.550 180.550 179.456 1.094 RESID 15 (A): CA 54.600 54.600 54.681 -0.081 RESID 15 (A): CB 17.790 17.790 18.492 -0.702 RESID 15 (A): H 7.362 7.362 7.598 -0.236 RESID 16 (I): N 119.990 119.990 118.897 1.093 RESID 16 (I): HA 3.493 3.493 3.779 -0.286 RESID 16 (I): C 176.510 176.510 177.464 -0.954 RESID 16 (I): CA 65.072 65.072 63.610 1.462 RESID 16 (I): CB 37.580 37.580 38.646 -1.066 RESID 16 (I): H 7.592 7.592 7.484 0.108 RESID 17 (V): N 121.520 121.520 121.864 -0.344 RESID 17 (V): HA 3.504 3.504 3.524 -0.020 RESID 17 (V): C 178.620 178.620 178.069 0.551 RESID 17 (V): CA 67.324 67.324 66.911 0.413 RESID 17 (V): CB 31.350 31.350 31.619 -0.269 RESID 17 (V): H 8.155 8.155 8.525 -0.370 RESID 18 (D): N 120.000 120.000 119.193 0.807 RESID 18 (D): HA 4.223 4.223 4.396 -0.173 RESID 18 (D): C 177.980 177.980 177.949 0.031 RESID 18 (D): CA 57.050 57.050 57.339 -0.289 RESID 18 (D): CB 39.410 39.410 40.172 -0.763 RESID 18 (D): H 8.605 8.605 8.472 0.133 RESID 19 (A): N 122.620 122.620 121.337 1.283 RESID 19 (A): HA 4.194 4.194 4.139 0.055 RESID 19 (A): C 180.720 180.720 178.962 1.758 RESID 19 (A): CA 54.970 54.970 54.514 0.457 RESID 19 (A): CB 17.850 17.850 18.664 -0.814 RESID 19 (A): H 7.702 7.702 7.235 0.467 RESID 20 (I): N 122.620 122.620 117.793 4.827 RESID 20 (I): HA 3.309 3.309 3.711 -0.402 RESID 20 (I): C 176.740 176.740 177.888 -1.148 RESID 20 (I): CA 66.830 66.830 64.694 2.136 RESID 20 (I): CB 38.140 38.140 37.808 0.332 RESID 20 (I): H 8.234 8.234 7.412 0.822 RESID 21 (R): N 119.660 119.660 119.450 0.210 RESID 21 (R): HA 3.899 3.899 4.269 -0.370 RESID 21 (R): C 179.540 179.540 178.472 1.068 RESID 21 (R): CA 58.990 58.990 59.600 -0.610 RESID 21 (R): CB 29.020 29.020 29.967 -0.947 RESID 21 (R): H 8.212 8.212 7.618 0.594 RESID 22 (D): N 118.640 118.640 117.098 1.542 RESID 22 (D): HA 4.239 4.239 4.519 -0.280 RESID 22 (D): C 179.190 179.190 176.969 2.221 RESID 22 (D): CA 57.270 57.270 56.059 1.211 RESID 22 (D): CB 39.770 39.770 41.007 -1.236 RESID 22 (D): H 8.137 8.137 7.577 0.560 RESID 23 (A): N 126.120 126.120 123.404 2.716 RESID 23 (A): HA 4.207 4.207 4.039 0.168 RESID 23 (A): C 181.060 181.060 179.461 1.599 RESID 23 (A): CA 55.430 55.430 54.887 0.543 RESID 23 (A): CB 18.690 18.690 19.233 -0.543 RESID 23 (A): H 8.500 8.500 7.927 0.573 RESID 24 (E): N 115.460 115.460 118.375 -2.915 RESID 24 (E): HA 4.213 4.213 4.048 0.165 RESID 24 (E): C 176.390 176.390 178.059 -1.669 RESID 24 (E): CA 58.180 58.180 59.028 -0.848 RESID 24 (E): CB 28.200 28.200 29.600 -1.400 RESID 24 (E): H 8.451 8.451 7.906 0.545 RESID 25 (K): N 115.790 115.790 114.808 0.982 RESID 25 (K): HA 3.739 3.739 4.083 -0.344 RESID 25 (K): C 176.020 176.020 176.049 -0.029 RESID 25 (K): CA 56.220 56.220 56.917 -0.697 RESID 25 (K): CB 32.070 32.070 31.869 0.201 RESID 25 (K): H 7.083 7.083 7.815 -0.732 RESID 26 (N): N 115.060 115.060 116.208 -1.148 RESID 26 (N): HA 4.749 4.749 4.808 -0.059 RESID 26 (N): C 174.280 174.280 174.080 0.200 RESID 26 (N): CA 53.050 53.050 53.520 -0.470 RESID 26 (N): CB 40.410 40.410 41.345 -0.935 RESID 26 (N): H 7.931 7.931 7.954 -0.023 RESID 27 (T): N 113.430 113.430 113.551 -0.121 RESID 27 (T): HA 5.507 5.507 5.063 0.444 RESID 27 (T): C 170.850 170.850 174.163 -3.313 RESID 27 (T): CA 57.130 57.130 60.707 -3.577 RESID 27 (T): CB 70.200 70.200 70.132 0.067 RESID 27 (T): H 7.619 7.619 7.721 -0.102 RESID 28 (S): N 119.450 119.450 124.205 -4.755 RESID 28 (S): HA 4.773 4.773 4.786 -0.013 RESID 28 (S): C 176.330 176.330 174.029 2.301 RESID 28 (S): CA 58.913 58.913 57.911 1.002 RESID 28 (S): CB 64.360 64.360 62.093 2.267 RESID 28 (S): H 7.706 7.706 9.037 -1.331 RESID 29 (G): N 111.350 111.350 107.801 3.549 RESID 29 (G): C 171.210 171.210 172.756 -1.546 RESID 29 (G): CA 44.643 44.643 44.630 0.013 RESID 29 (G): H 9.011 9.011 7.662 1.349 RESID 30 (E): N 120.620 120.620 120.349 0.271 RESID 30 (E): HA 4.867 4.867 4.880 -0.013 RESID 30 (E): C 174.500 174.500 175.075 -0.575 RESID 30 (E): CA 54.320 54.320 54.705 -0.385 RESID 30 (E): CB 34.030 34.030 33.572 0.458 RESID 30 (E): H 6.897 6.897 8.508 -1.611 RESID 31 (I): N 121.650 121.650 123.020 -1.370 RESID 31 (I): HA 5.171 5.171 4.352 0.819 RESID 31 (I): C 175.550 175.550 174.678 0.872 RESID 31 (I): CA 59.740 59.740 60.382 -0.641 RESID 31 (I): CB 42.520 42.520 38.652 3.868 RESID 31 (I): H 8.546 8.546 8.516 0.030 RESID 32 (R): N 121.690 121.690 127.736 -6.046 RESID 32 (R): HA 4.951 4.951 4.710 0.241 RESID 32 (R): C 173.740 173.740 174.388 -0.648 RESID 32 (R): CA 55.220 55.220 54.039 1.181 RESID 32 (R): CB 34.720 34.720 33.963 0.757 RESID 32 (R): H 8.751 8.751 8.802 -0.051 RESID 33 (V): N 120.770 120.770 123.478 -2.708 RESID 33 (V): HA 4.972 4.972 4.453 0.519 RESID 33 (V): C 173.790 173.790 174.019 -0.229 RESID 33 (V): CA 59.700 59.700 61.451 -1.751 RESID 33 (V): CB 34.820 34.820 34.310 0.509 RESID 33 (V): H 8.617 8.617 8.644 -0.027 RESID 34 (H): N 125.000 125.000 127.495 -2.495 RESID 34 (H): HA 5.743 5.743 5.150 0.593 RESID 34 (H): C 172.790 172.790 172.966 -0.176 RESID 34 (H): CA 54.370 54.370 53.914 0.456 RESID 34 (H): CB 36.840 36.840 32.053 4.787 RESID 34 (H): H 8.552 8.552 9.138 -0.586 RESID 35 (L): N 124.400 124.400 128.811 -4.411 RESID 35 (L): HA 4.800 4.800 4.708 0.092 RESID 35 (L): C 174.490 174.490 174.101 0.389 RESID 35 (L): CA 52.190 52.190 53.845 -1.655 RESID 35 (L): CB 44.880 44.880 44.716 0.164 RESID 35 (L): H 8.006 8.006 8.541 -0.535 RESID 36 (E): N 116.112 116.112 124.936 -8.824 RESID 36 (E): HA 4.573 4.573 4.526 0.047 RESID 36 (E): C 174.350 174.350 175.388 -1.038 RESID 36 (E): CA 54.130 54.130 54.776 -0.646 RESID 36 (E): CB 31.960 31.960 33.294 -1.334 RESID 36 (E): H 8.235 8.235 8.470 -0.235 RESID 37 (K): N 121.210 121.210 120.357 0.853 RESID 37 (K): HA 3.731 3.731 4.128 -0.397 RESID 37 (K): C 175.200 175.200 176.775 -1.575 RESID 37 (K): CA 61.410 61.410 59.492 1.917 RESID 37 (K): CB 33.090 33.090 32.874 0.216 RESID 37 (K): H 9.055 9.055 8.509 0.546 RESID 38 (T): N 107.310 107.310 108.732 -1.422 RESID 38 (T): HA 4.448 4.448 4.563 -0.115 RESID 38 (T): C 171.420 171.420 173.118 -1.698 RESID 38 (T): CA 59.530 59.530 60.783 -1.253 RESID 38 (T): CB 69.570 69.570 69.883 -0.313 RESID 38 (T): H 7.480 7.480 7.660 -0.180 RESID 39 (S): N 116.050 116.050 117.847 -1.797 RESID 39 (S): HA 4.641 4.641 4.831 -0.190 RESID 39 (S): C 175.590 175.590 174.267 1.323 RESID 39 (S): CA 57.340 57.340 58.030 -0.690 RESID 39 (S): CB 64.560 64.560 64.545 0.015 RESID 39 (S): H 8.177 8.177 8.533 -0.356 RESID 40 (E): N 124.630 124.630 122.055 2.575 RESID 40 (E): HA 4.118 4.118 4.235 -0.117 RESID 40 (E): C 176.520 176.520 175.558 0.962 RESID 40 (E): CA 58.100 58.100 57.393 0.707 RESID 40 (E): CB 29.950 29.950 29.769 0.181 RESID 40 (E): H 8.905 8.905 8.755 0.150 RESID 41 (I): N 113.290 113.290 114.000 -0.710 RESID 41 (I): HA 4.460 4.460 4.294 0.166 RESID 41 (I): C 175.350 175.350 174.659 0.691 RESID 41 (I): CA 59.490 59.490 58.926 0.564 RESID 41 (I): CB 40.150 40.150 40.852 -0.702 RESID 41 (I): H 7.446 7.446 7.436 0.010 RESID 42 (D): N 122.230 122.230 122.024 0.206 RESID 42 (D): HA 4.280 4.280 4.692 -0.412 RESID 42 (D): C 177.430 177.430 177.190 0.240 RESID 42 (D): CA 55.360 55.360 54.505 0.855 RESID 42 (D): CB 42.690 42.690 41.431 1.259 RESID 42 (D): H 8.271 8.271 8.330 -0.059 RESID 43 (V): N 122.150 122.150 124.382 -2.232 RESID 43 (V): HA 3.569 3.569 3.479 0.090 RESID 43 (V): C 175.780 175.780 177.821 -2.041 RESID 43 (V): CA 65.420 65.420 65.588 -0.168 RESID 43 (V): CB 31.300 31.300 32.132 -0.832 RESID 43 (V): H 8.160 8.160 8.623 -0.463 RESID 44 (F): N 121.770 121.770 121.220 0.550 RESID 44 (F): HA 3.892 3.892 4.120 -0.228 RESID 44 (F): C 177.140 177.140 176.375 0.765 RESID 44 (F): CA 62.190 62.190 61.462 0.728 RESID 44 (F): CB 38.350 38.350 37.950 0.400 RESID 44 (F): H 8.101 8.101 8.243 -0.142 RESID 45 (D): N 119.540 119.540 118.353 1.187 RESID 45 (D): HA 4.106 4.106 3.970 0.136 RESID 45 (D): C 178.380 178.380 178.620 -0.240 RESID 45 (D): CA 57.010 57.010 57.516 -0.506 RESID 45 (D): CB 37.900 37.900 39.970 -2.070 RESID 45 (D): H 7.317 7.317 8.359 -1.042 RESID 46 (R): N 119.920 119.920 120.744 -0.824 RESID 46 (R): HA 3.733 3.733 3.824 -0.091 RESID 46 (R): C 176.750 176.750 178.021 -1.271 RESID 46 (R): CA 57.136 57.136 59.157 -2.021 RESID 46 (R): CB 28.590 28.590 30.111 -1.521 RESID 46 (R): H 8.246 8.246 7.958 0.288 RESID 47 (A): N 120.910 120.910 122.033 -1.123 RESID 47 (A): HA 3.048 3.048 3.815 -0.767 RESID 47 (A): C 177.810 177.810 178.912 -1.102 RESID 47 (A): CA 55.010 55.010 55.052 -0.042 RESID 47 (A): CB 17.400 17.400 18.225 -0.825 RESID 47 (A): H 7.803 7.803 7.965 -0.162 RESID 48 (M): N 115.800 115.800 118.329 -2.529 RESID 48 (M): HA 2.568 2.568 3.562 -0.994 RESID 48 (M): C 177.790 177.790 177.674 0.116 RESID 48 (M): CA 58.910 58.910 58.974 -0.064 RESID 48 (M): CB 32.750 32.750 32.037 0.713 RESID 48 (M): H 7.148 7.148 7.816 -0.668 RESID 49 (D): N 121.130 121.130 120.502 0.628 RESID 49 (D): HA 4.326 4.326 4.288 0.038 RESID 49 (D): C 178.960 178.960 179.059 -0.099 RESID 49 (D): CA 57.330 57.330 57.709 -0.379 RESID 49 (D): CB 40.180 40.180 40.598 -0.418 RESID 49 (D): H 7.656 7.656 8.100 -0.444 RESID 50 (V): N 122.030 122.030 120.201 1.829 RESID 50 (V): HA 3.150 3.150 3.587 -0.437 RESID 50 (V): C 176.610 176.610 177.908 -1.298 RESID 50 (V): CA 66.980 66.980 66.635 0.345 RESID 50 (V): CB 30.450 30.450 31.703 -1.253 RESID 50 (V): H 8.506 8.506 8.235 0.271 RESID 51 (F): N 120.010 120.010 120.854 -0.844 RESID 51 (F): HA 3.701 3.701 4.206 -0.505 RESID 51 (F): C 176.990 176.990 177.260 -0.270 RESID 51 (F): CA 61.610 61.610 61.543 0.067 RESID 51 (F): CB 39.350 39.350 39.224 0.126 RESID 51 (F): H 8.236 8.236 8.654 -0.418 RESID 52 (H): N 114.400 114.400 118.307 -3.907 RESID 52 (H): HA 4.322 4.322 4.725 -0.403 RESID 52 (H): C 179.389 179.389 178.201 1.188 RESID 52 (H): CA 59.670 59.670 59.340 0.329 RESID 52 (H): CB 28.380 28.380 30.038 -1.659 RESID 52 (H): H 7.595 7.595 8.150 -0.555 RESID 53 (N): N 125.300 125.300 118.985 6.315 RESID 53 (N): HA 4.346 4.346 4.475 -0.129 RESID 53 (N): C 177.560 177.560 177.337 0.223 RESID 53 (N): CA 56.260 56.260 55.475 0.785 RESID 53 (N): CB 38.020 38.020 38.657 -0.637 RESID 53 (N): H 9.216 9.216 8.448 0.768 RESID 54 (L): N 117.070 117.070 117.349 -0.279 RESID 54 (L): HA 4.114 4.114 4.260 -0.146 RESID 54 (L): C 175.780 175.780 176.061 -0.281 RESID 54 (L): CA 54.400 54.400 55.127 -0.727 RESID 54 (L): CB 42.810 42.810 42.070 0.740 RESID 54 (L): H 8.270 8.270 8.000 0.270 RESID 55 (K): N 116.580 116.580 116.717 -0.137 RESID 55 (K): HA 3.954 3.954 3.975 -0.021 RESID 55 (K): C 177.650 177.650 176.831 0.819 RESID 55 (K): CA 56.630 56.630 57.160 -0.530 RESID 55 (K): CB 28.110 28.110 30.754 -2.644 RESID 55 (K): H 7.953 7.953 7.550 0.403 RESID 56 (M): N 114.460 114.460 116.393 -1.933 RESID 56 (M): HA 3.624 3.624 4.106 -0.482 RESID 56 (M): C 174.010 174.010 176.668 -2.658 RESID 56 (M): CA 56.800 56.800 58.087 -1.287 RESID 56 (M): CB 28.620 28.620 32.090 -3.470 RESID 56 (M): H 7.496 7.496 7.744 -0.248 RESID 57 (D): N 113.610 113.610 117.861 -4.251 RESID 57 (D): HA 4.490 4.490 4.825 -0.335 RESID 57 (D): C 176.060 176.060 177.728 -1.668 RESID 57 (D): CA 53.030 53.030 55.563 -2.533 RESID 57 (D): CB 38.940 38.940 39.969 -1.029 RESID 57 (D): H 8.921 8.921 8.622 0.299 RESID 58 (N): N 119.880 119.880 118.379 1.501 RESID 58 (N): HA 4.885 4.885 4.533 0.352 RESID 58 (N): C 174.060 174.060 175.165 -1.105 RESID 58 (N): CA 52.190 52.190 52.527 -0.337 RESID 58 (N): CB 37.230 37.230 36.644 0.586 RESID 58 (N): H 7.070 7.070 7.737 -0.667 RESID 59 (T): N 108.570 108.570 108.794 -0.224 RESID 59 (T): HA 4.449 4.449 4.648 -0.199 RESID 59 (T): C 175.810 175.810 174.857 0.953 RESID 59 (T): CA 59.600 59.600 60.223 -0.623 RESID 59 (T): CB 70.900 70.900 71.380 -0.480 RESID 59 (T): H 7.636 7.636 7.494 0.142 RESID 60 (K): N 126.400 126.400 121.750 4.650 RESID 60 (K): HA 3.923 3.923 4.234 -0.311 RESID 60 (K): C 179.030 179.030 177.245 1.785 RESID 60 (K): CA 59.600 59.600 58.578 1.022 RESID 60 (K): CB 32.480 32.480 32.811 -0.331 RESID 60 (K): H 10.322 10.322 9.520 0.802 RESID 61 (L): N 114.780 114.780 116.574 -1.794 RESID 61 (L): HA 4.430 4.430 4.548 -0.118 RESID 61 (L): C 175.660 175.660 175.885 -0.225 RESID 61 (L): CA 52.830 52.830 54.129 -1.299 RESID 61 (L): CB 40.470 40.470 42.737 -2.267 RESID 61 (L): H 8.555 8.555 7.770 0.785 RESID 62 (Q): N 116.490 116.490 114.964 1.526 RESID 62 (Q): HA 3.715 3.715 4.068 -0.353 RESID 62 (Q): C 175.060 175.060 174.373 0.687 RESID 62 (Q): CA 56.440 56.440 56.478 -0.038 RESID 62 (Q): CB 26.480 26.480 26.051 0.429 RESID 62 (Q): H 7.526 7.526 8.013 -0.487 RESID 63 (N): N 114.760 114.760 113.726 1.034 RESID 63 (N): HA 4.352 4.352 4.826 -0.474 RESID 63 (N): C 173.790 173.790 174.406 -0.616 RESID 63 (N): CA 50.680 50.680 51.534 -0.854 RESID 63 (N): CB 35.110 35.110 39.182 -4.072 RESID 63 (N): H 8.243 8.243 7.781 0.462 RESID 64 (G): N 105.820 105.820 108.519 -2.699 RESID 64 (G): C 172.650 172.650 172.766 -0.116 RESID 64 (G): CA 44.136 44.136 44.216 -0.080 RESID 64 (G): H 8.618 8.618 7.894 0.724 RESID 65 (V): N 120.490 120.490 123.301 -2.811 RESID 65 (V): HA 4.814 4.814 5.056 -0.242 RESID 65 (V): C 172.610 172.610 174.469 -1.859 RESID 65 (V): CA 60.890 60.890 61.203 -0.313 RESID 65 (V): CB 35.570 35.570 35.138 0.432 RESID 65 (V): H 9.053 9.053 9.008 0.045 RESID 66 (L): N 127.740 127.740 127.667 0.073 RESID 66 (L): HA 5.097 5.097 5.327 -0.230 RESID 66 (L): C 175.120 175.120 175.054 0.066 RESID 66 (L): CA 51.870 51.870 53.378 -1.508 RESID 66 (L): CB 47.520 47.520 46.284 1.236 RESID 66 (L): H 9.245 9.245 9.388 -0.143 RESID 67 (I): N 126.030 126.030 127.967 -1.937 RESID 67 (I): HA 4.484 4.484 4.786 -0.302 RESID 67 (I): C 173.290 173.290 174.992 -1.702 RESID 67 (I): CA 61.090 61.090 60.451 0.639 RESID 67 (I): CB 37.480 37.480 38.041 -0.561 RESID 67 (I): H 8.974 8.974 9.034 -0.060 RESID 68 (Y): N 129.400 129.400 130.226 -0.826 RESID 68 (Y): HA 4.887 4.887 5.100 -0.213 RESID 68 (Y): C 174.140 174.140 174.176 -0.036 RESID 68 (Y): CA 56.990 56.990 57.747 -0.757 RESID 68 (Y): CB 40.790 40.790 39.163 1.627 RESID 68 (Y): H 8.999 8.999 8.444 0.555 RESID 69 (V): N 126.790 126.790 128.749 -1.959 RESID 69 (V): HA 4.401 4.401 4.635 -0.234 RESID 69 (V): C 172.350 172.350 173.672 -1.322 RESID 69 (V): CA 60.810 60.810 60.536 0.274 RESID 69 (V): CB 34.360 34.360 34.902 -0.542 RESID 69 (V): H 8.378 8.378 8.800 -0.422 RESID 70 (A): N 129.770 129.770 129.718 0.052 RESID 70 (A): HA 4.592 4.592 5.175 -0.583 RESID 70 (A): C 177.620 177.620 177.957 -0.337 RESID 70 (A): CA 49.210 49.210 49.834 -0.624 RESID 70 (A): CB 17.470 17.470 19.737 -2.267 RESID 70 (A): H 8.078 8.078 8.757 -0.679 RESID 71 (V): N 120.880 120.880 121.107 -0.227 RESID 71 (V): HA 2.847 2.847 3.677 -0.830 RESID 71 (V): C 178.310 178.310 176.888 1.422 RESID 71 (V): CA 66.030 66.030 64.798 1.232 RESID 71 (V): CB 32.110 32.110 31.448 0.662 RESID 71 (V): H 8.597 8.597 8.421 0.176 RESID 72 (E): N 119.350 119.350 120.315 -0.965 RESID 72 (E): HA 3.955 3.955 4.300 -0.345 RESID 72 (E): C 177.650 177.650 178.075 -0.425 RESID 72 (E): CA 59.260 59.260 58.672 0.588 RESID 72 (E): CB 28.940 28.940 29.529 -0.589 RESID 72 (E): H 9.107 9.107 7.934 1.173 RESID 73 (D): N 115.250 115.250 117.342 -2.092 RESID 73 (D): HA 4.544 4.544 4.716 -0.172 RESID 73 (D): C 175.460 175.460 176.267 -0.807 RESID 73 (D): CA 54.030 54.030 54.195 -0.165 RESID 73 (D): CB 41.350 41.350 41.205 0.145 RESID 73 (D): H 7.039 7.039 8.099 -1.060 RESID 74 (K): N 115.850 115.850 116.499 -0.649 RESID 74 (K): HA 3.502 3.502 3.993 -0.491 RESID 74 (K): C 174.920 174.920 175.705 -0.785 RESID 74 (K): CA 57.180 57.180 57.595 -0.415 RESID 74 (K): CB 29.100 29.100 31.247 -2.147 RESID 74 (K): H 8.012 8.012 8.134 -0.122 RESID 75 (T): N 111.710 111.710 109.102 2.608 RESID 75 (T): HA 4.725 4.725 4.776 -0.051 RESID 75 (T): C 172.150 172.150 173.003 -0.853 RESID 75 (T): CA 60.740 60.740 60.353 0.387 RESID 75 (T): CB 70.900 70.900 70.933 -0.033 RESID 75 (T): H 7.763 7.763 7.616 0.147 RESID 76 (F): N 117.220 117.220 117.585 -0.365 RESID 76 (F): HA 5.968 5.968 5.591 0.377 RESID 76 (F): C 173.250 173.250 173.535 -0.285 RESID 76 (F): CA 54.920 54.920 55.606 -0.687 RESID 76 (F): CB 42.780 42.780 41.435 1.345 RESID 76 (F): H 7.992 7.992 8.132 -0.140 RESID 77 (V): N 120.030 120.030 121.923 -1.893 RESID 77 (V): HA 4.015 4.015 4.479 -0.464 RESID 77 (V): C 173.310 173.310 174.597 -1.287 RESID 77 (V): CA 60.840 60.840 60.752 0.088 RESID 77 (V): CB 37.410 37.410 35.656 1.754 RESID 77 (V): H 9.447 9.447 9.147 0.300 RESID 78 (I): N 125.240 125.240 122.845 2.395 RESID 78 (I): HA 4.433 4.433 4.902 -0.469 RESID 78 (I): C 174.090 174.090 175.078 -0.988 RESID 78 (I): CA 60.081 60.081 60.529 -0.448 RESID 78 (I): CB 38.340 38.340 40.237 -1.897 RESID 78 (I): H 8.155 8.155 8.333 -0.178 RESID 79 (Y): N 130.130 130.130 128.365 1.765 RESID 79 (Y): HA 4.422 4.422 5.019 -0.597 RESID 79 (Y): C 172.740 172.740 173.679 -0.939 RESID 79 (Y): CA 57.390 57.390 57.350 0.040 RESID 79 (Y): CB 40.820 40.820 42.479 -1.659 RESID 79 (Y): H 9.328 9.328 9.334 -0.006 RESID 80 (G): N 114.140 114.140 113.990 0.150 RESID 80 (G): C 171.090 171.090 172.825 -1.735 RESID 80 (G): CA 42.860 42.860 43.410 -0.550 RESID 80 (G): H 7.837 7.837 8.230 -0.393 RESID 81 (D): N 115.660 115.660 122.007 -6.347 RESID 81 (D): HA 4.248 4.248 4.261 -0.013 RESID 81 (D): C 176.980 176.980 177.412 -0.432 RESID 81 (D): CA 51.950 51.950 53.251 -1.301 RESID 81 (D): CB 41.260 41.260 43.362 -2.102 RESID 81 (D): H 7.633 7.633 8.439 -0.806 RESID 82 (K): N 120.470 120.470 123.256 -2.786 RESID 82 (K): HA 3.764 3.764 3.880 -0.116 RESID 82 (K): C 176.350 176.350 178.389 -2.039 RESID 82 (K): CA 59.290 59.290 59.679 -0.389 RESID 82 (K): CB 33.720 33.720 32.467 1.253 RESID 82 (K): H 9.212 9.212 8.796 0.416 RESID 83 (G): N 105.260 105.260 105.581 -0.321 RESID 83 (G): C 176.540 176.540 175.402 1.138 RESID 83 (G): CA 46.260 46.260 46.642 -0.382 RESID 83 (G): H 8.367 8.367 8.184 0.183 RESID 84 (I): N 117.510 117.510 121.080 -3.570 RESID 84 (I): HA 3.644 3.644 3.874 -0.230 RESID 84 (I): C 177.010 177.010 177.493 -0.483 RESID 84 (I): CA 63.636 63.636 64.735 -1.099 RESID 84 (I): CB 38.820 38.820 38.378 0.442 RESID 84 (I): H 7.040 7.040 7.471 -0.431 RESID 85 (N): N 117.400 117.400 118.567 -1.167 RESID 85 (N): HA 4.115 4.115 4.275 -0.160 RESID 85 (N): C 176.600 176.600 177.145 -0.545 RESID 85 (N): CA 55.840 55.840 55.806 0.034 RESID 85 (N): CB 37.720 37.720 37.856 -0.136 RESID 85 (N): H 7.351 7.351 7.780 -0.429 RESID 86 (D): N 115.890 115.890 117.903 -2.013 RESID 86 (D): HA 4.391 4.391 4.639 -0.248 RESID 86 (D): C 177.240 177.240 177.200 0.040 RESID 86 (D): CA 56.260 56.260 55.912 0.348 RESID 86 (D): CB 41.200 41.200 41.047 0.153 RESID 86 (D): H 8.377 8.377 8.315 0.062 RESID 87 (V): N 109.640 109.640 118.079 -8.439 RESID 87 (V): HA 4.473 4.473 4.198 0.275 RESID 87 (V): C 175.780 175.780 175.411 0.369 RESID 87 (V): CA 61.320 61.320 62.702 -1.381 RESID 87 (V): CB 34.170 34.170 33.570 0.600 RESID 87 (V): H 7.196 7.196 7.465 -0.269 RESID 88 (V): N 113.200 113.200 113.325 -0.125 RESID 88 (V): HA 3.789 3.789 4.252 -0.463 RESID 88 (V): C 175.760 175.760 174.018 1.742 RESID 88 (V): CA 60.640 60.640 59.484 1.156 RESID 88 (V): CB 32.970 32.970 33.681 -0.710 RESID 88 (V): H 6.921 6.921 7.718 -0.797 RESID 89 (S): N 114.460 114.460 112.791 1.669 RESID 89 (S): HA 4.546 4.546 4.767 -0.221 RESID 89 (S): C 175.720 175.720 174.841 0.879 RESID 89 (S): CA 57.330 57.330 56.697 0.633 RESID 89 (S): CB 64.500 64.500 66.440 -1.940 RESID 89 (S): H 7.738 7.738 8.041 -0.303 RESID 90 (D): N 120.250 120.250 120.949 -0.699 RESID 90 (D): HA 4.361 4.361 4.483 -0.122 RESID 90 (D): C 176.630 176.630 178.153 -1.523 RESID 90 (D): CA 57.050 57.050 56.799 0.251 RESID 90 (D): CB 40.540 40.540 40.805 -0.265 RESID 90 (D): H 8.687 8.687 8.853 -0.166 RESID 91 (D): N 116.800 116.800 118.813 -2.013 RESID 91 (D): HA 4.605 4.605 4.462 0.143 RESID 91 (D): C 177.610 177.610 178.323 -0.713 RESID 91 (D): CA 52.890 52.890 56.916 -4.026 RESID 91 (D): CB 40.230 40.230 40.617 -0.387 RESID 91 (D): H 8.250 8.250 8.596 -0.346 RESID 92 (F): N 122.130 122.130 121.813 0.317 RESID 92 (F): HA 3.857 3.857 4.296 -0.439 RESID 92 (F): C 177.040 177.040 177.164 -0.124 RESID 92 (F): CA 61.910 61.910 61.383 0.527 RESID 92 (F): CB 40.696 40.696 39.267 1.429 RESID 92 (F): H 7.564 7.564 7.568 -0.004 RESID 93 (W): N 113.980 113.980 119.234 -5.254 RESID 93 (W): HA 4.726 4.726 4.481 0.245 RESID 93 (W): C 176.420 176.420 178.369 -1.949 RESID 93 (W): CA 56.020 56.020 60.532 -4.512 RESID 93 (W): CB 29.990 29.990 28.858 1.133 RESID 93 (W): H 8.532 8.532 8.449 0.083 RESID 94 (D): N 122.120 122.120 119.688 2.432 RESID 94 (D): HA 4.228 4.228 4.372 -0.144 RESID 94 (D): C 178.550 178.550 178.023 0.527 RESID 94 (D): CA 59.120 59.120 57.869 1.251 RESID 94 (D): CB 39.140 39.140 40.805 -1.665 RESID 94 (D): H 7.904 7.904 8.639 -0.735 RESID 95 (T): N 111.200 111.200 111.705 -0.505 RESID 95 (T): HA 4.004 4.004 3.938 0.066 RESID 95 (T): C 177.630 177.630 176.689 0.941 RESID 95 (T): CA 65.560 65.560 66.087 -0.527 RESID 95 (T): CB 68.230 68.230 68.532 -0.302 RESID 95 (T): H 8.559 8.559 7.516 1.043 RESID 96 (T): N 123.230 123.230 118.717 4.513 RESID 96 (T): HA 3.725 3.725 3.838 -0.113 RESID 96 (T): C 175.410 175.410 176.616 -1.206 RESID 96 (T): CA 68.286 68.286 66.909 1.377 RESID 96 (T): CB 68.200 68.200 68.478 -0.278 RESID 96 (T): H 7.991 7.991 7.498 0.493 RESID 97 (R): N 119.960 119.960 121.096 -1.136 RESID 97 (R): HA 3.829 3.829 4.045 -0.216 RESID 97 (R): C 178.320 178.320 178.799 -0.479 RESID 97 (R): CA 60.390 60.390 60.083 0.307 RESID 97 (R): CB 29.870 29.870 30.247 -0.377 RESID 97 (R): H 8.825 8.825 8.053 0.772 RESID 98 (N): N 115.680 115.680 117.845 -2.165 RESID 98 (N): HA 4.390 4.390 4.479 -0.089 RESID 98 (N): C 176.620 176.620 177.299 -0.679 RESID 98 (N): CA 56.050 56.050 56.168 -0.118 RESID 98 (N): CB 38.220 38.220 38.121 0.099 RESID 98 (N): H 8.508 8.508 8.383 0.125 RESID 99 (A): N 120.830 120.830 123.300 -2.470 RESID 99 (A): HA 4.020 4.020 4.034 -0.014 RESID 99 (A): C 179.800 179.800 179.870 -0.070 RESID 99 (A): CA 54.770 54.770 55.045 -0.275 RESID 99 (A): CB 18.110 18.110 18.413 -0.303 RESID 99 (A): H 7.447 7.447 7.989 -0.542 RESID 100 (I): N 116.240 116.240 119.081 -2.841 RESID 100 (I): HA 3.203 3.203 3.704 -0.501 RESID 100 (I): C 178.050 178.050 177.701 0.349 RESID 100 (I): CA 64.550 64.550 65.040 -0.490 RESID 100 (I): CB 37.640 37.640 37.500 0.140 RESID 100 (I): H 7.339 7.339 7.567 -0.228 RESID 101 (Q): N 118.750 118.750 120.191 -1.441 RESID 101 (Q): HA 3.917 3.917 3.803 0.114 RESID 101 (Q): C 177.870 177.870 178.406 -0.536 RESID 101 (Q): CA 59.200 59.200 59.483 -0.283 RESID 101 (Q): CB 28.860 28.860 28.943 -0.083 RESID 101 (Q): H 8.359 8.359 8.356 0.003 RESID 102 (L): N 117.790 117.790 119.048 -1.258 RESID 102 (L): HA 3.951 3.951 4.133 -0.182 RESID 102 (L): C 179.550 179.550 179.047 0.503 RESID 102 (L): CA 58.190 58.190 57.983 0.207 RESID 102 (L): CB 42.320 42.320 41.860 0.460 RESID 102 (L): H 8.119 8.119 8.143 -0.024 RESID 103 (Q): N 113.650 113.650 118.381 -4.731 RESID 103 (Q): HA 4.426 4.426 4.137 0.289 RESID 103 (Q): C 179.680 179.680 178.778 0.902 RESID 103 (Q): CA 56.550 56.550 58.219 -1.669 RESID 103 (Q): CB 27.480 27.480 28.810 -1.330 RESID 103 (Q): H 6.636 6.636 7.543 -0.907 RESID 104 (F): N 123.740 123.740 121.249 2.491 RESID 104 (F): HA 3.895 3.895 4.329 -0.434 RESID 104 (F): C 180.130 180.130 177.754 2.376 RESID 104 (F): CA 59.760 59.760 62.019 -2.259 RESID 104 (F): CB 36.620 36.620 38.944 -2.324 RESID 104 (F): H 9.161 9.161 8.905 0.256 RESID 105 (K): N 119.280 119.280 118.942 0.338 RESID 105 (K): HA 4.126 4.126 4.120 0.006 RESID 105 (K): C 177.290 177.290 177.919 -0.629 RESID 105 (K): CA 58.913 58.913 58.784 0.129 RESID 105 (K): CB 31.920 31.920 32.435 -0.515 RESID 105 (K): H 8.519 8.519 8.296 0.223 RESID 106 (Q): N 114.530 114.530 115.209 -0.679 RESID 106 (Q): HA 4.415 4.415 4.217 0.198 RESID 106 (Q): C 175.450 175.450 176.728 -1.278 RESID 106 (Q): CA 54.850 54.850 56.736 -1.886 RESID 106 (Q): CB 30.010 30.010 29.446 0.564 RESID 106 (Q): H 6.934 6.934 7.379 -0.445 RESID 107 (G): N 106.800 106.800 106.458 0.342 RESID 107 (G): C 173.140 173.140 173.406 -0.266 RESID 107 (G): CA 44.930 44.930 44.392 0.538 RESID 107 (G): H 7.722 7.722 8.196 -0.474 RESID 108 (N): N 120.230 120.230 120.507 -0.277 RESID 108 (N): HA 4.827 4.827 4.784 0.043 RESID 108 (N): C 174.820 174.820 175.675 -0.855 RESID 108 (N): CA 50.520 50.520 50.073 0.447 RESID 108 (N): CB 37.090 37.090 38.146 -1.056 RESID 108 (N): H 7.654 7.654 7.740 -0.086 RESID 109 (F): N 122.130 122.130 123.312 -1.182 RESID 109 (F): HA 4.038 4.038 3.155 0.882 RESID 109 (F): C 177.270 177.270 177.465 -0.195 RESID 109 (F): CA 60.670 60.670 59.834 0.836 RESID 109 (F): CB 38.220 38.220 37.985 0.235 RESID 109 (F): H 7.231 7.231 7.345 -0.114 RESID 110 (K): N 118.670 118.670 120.197 -1.527 RESID 110 (K): HA 3.610 3.610 3.882 -0.272 RESID 110 (K): C 177.680 177.680 178.659 -0.979 RESID 110 (K): CA 60.050 60.050 60.208 -0.158 RESID 110 (K): CB 29.680 29.680 31.633 -1.953 RESID 110 (K): H 8.727 8.727 8.488 0.239 RESID 111 (Q): N 117.980 117.980 118.355 -0.375 RESID 111 (Q): HA 3.491 3.491 4.026 -0.535 RESID 111 (Q): C 177.640 177.640 178.714 -1.074 RESID 111 (Q): CA 57.530 57.530 58.703 -1.173 RESID 111 (Q): CB 28.460 28.460 28.248 0.212 RESID 111 (Q): H 8.442 8.442 8.412 0.030 RESID 112 (G): N 103.740 103.740 107.797 -4.057 RESID 112 (G): C 173.970 173.970 176.338 -2.368 RESID 112 (G): CA 48.730 48.730 47.033 1.697 RESID 112 (G): H 8.196 8.196 8.164 0.032 RESID 113 (L): N 119.640 119.640 122.973 -3.333 RESID 113 (L): HA 3.868 3.868 4.024 -0.156 RESID 113 (L): C 177.480 177.480 178.864 -1.384 RESID 113 (L): CA 58.150 58.150 57.719 0.431 RESID 113 (L): CB 41.920 41.920 42.004 -0.084 RESID 113 (L): H 7.614 7.614 8.042 -0.428 RESID 114 (V): N 118.510 118.510 120.765 -2.255 RESID 114 (V): HA 3.269 3.269 3.488 -0.219 RESID 114 (V): C 177.330 177.330 178.147 -0.817 RESID 114 (V): CA 67.787 67.787 67.345 0.442 RESID 114 (V): CB 31.600 31.600 31.554 0.046 RESID 114 (V): H 8.284 8.284 8.654 -0.370 RESID 115 (D): N 119.440 119.440 119.291 0.149 RESID 115 (D): HA 4.261 4.261 4.456 -0.195 RESID 115 (D): C 179.840 179.840 178.759 1.081 RESID 115 (D): CA 56.950 56.950 57.200 -0.250 RESID 115 (D): CB 39.840 39.840 40.269 -0.429 RESID 115 (D): H 8.724 8.724 8.663 0.061 RESID 116 (G): N 107.280 107.280 108.799 -1.519 RESID 116 (G): C 174.130 174.130 176.194 -2.064 RESID 116 (G): CA 47.190 47.190 46.971 0.219 RESID 116 (G): H 8.370 8.370 7.838 0.532 RESID 117 (I): N 123.350 123.350 122.465 0.885 RESID 117 (I): HA 3.307 3.307 3.572 -0.265 RESID 117 (I): C 176.750 176.750 177.426 -0.676 RESID 117 (I): CA 66.168 66.168 65.581 0.587 RESID 117 (I): CB 37.760 37.760 37.870 -0.110 RESID 117 (I): H 8.573 8.573 8.504 0.069 RESID 118 (E): N 119.220 119.220 120.911 -1.691 RESID 118 (E): HA 4.003 4.003 3.852 0.151 RESID 118 (E): C 180.600 180.600 178.798 1.802 RESID 118 (E): CA 59.472 59.472 60.010 -0.537 RESID 118 (E): CB 29.310 29.310 29.562 -0.252 RESID 118 (E): H 7.998 7.998 8.171 -0.173 RESID 119 (K): N 118.270 118.270 118.847 -0.577 RESID 119 (K): HA 3.897 3.897 4.019 -0.122 RESID 119 (K): C 179.040 179.040 179.064 -0.024 RESID 119 (K): CA 58.090 58.090 59.383 -1.292 RESID 119 (K): CB 31.340 31.340 32.330 -0.990 RESID 119 (K): H 7.846 7.846 8.095 -0.249 RESID 120 (A): N 125.280 125.280 122.337 2.943 RESID 120 (A): HA 4.195 4.195 3.952 0.243 RESID 120 (A): C 180.230 180.230 179.438 0.792 RESID 120 (A): CA 55.040 55.040 55.053 -0.013 RESID 120 (A): CB 17.380 17.380 18.293 -0.912 RESID 120 (A): H 9.092 9.092 8.110 0.982 RESID 121 (G): N 104.130 104.130 106.704 -2.574 RESID 121 (G): C 174.930 174.930 176.383 -1.453 RESID 121 (G): CA 47.590 47.590 47.172 0.418 RESID 121 (G): H 8.606 8.606 8.486 0.120 RESID 122 (M): N 117.000 117.000 120.471 -3.471 RESID 122 (M): HA 4.183 4.183 4.133 0.050 RESID 122 (M): C 178.500 178.500 178.115 0.385 RESID 122 (M): CA 57.470 57.470 58.938 -1.468 RESID 122 (M): CB 32.200 32.200 32.688 -0.488 RESID 122 (M): H 7.284 7.284 8.064 -0.780 RESID 123 (A): N 124.060 124.060 121.251 2.809 RESID 123 (A): HA 4.076 4.076 4.332 -0.256 RESID 123 (A): C 180.880 180.880 180.466 0.414 RESID 123 (A): CA 54.760 54.760 54.668 0.092 RESID 123 (A): CB 17.590 17.590 18.614 -1.024 RESID 123 (A): H 8.308 8.308 7.730 0.578 RESID 124 (L): N 117.060 117.060 120.420 -3.360 RESID 124 (L): HA 4.270 4.270 4.314 -0.044 RESID 124 (L): C 179.170 179.170 179.099 0.071 RESID 124 (L): CA 57.840 57.840 57.917 -0.077 RESID 124 (L): CB 42.920 42.920 41.869 1.051 RESID 124 (L): H 8.871 8.871 8.833 0.038 RESID 125 (A): N 120.950 120.950 120.465 0.485 RESID 125 (A): HA 3.956 3.956 4.452 -0.496 RESID 125 (A): C 177.740 177.740 179.074 -1.334 RESID 125 (A): CA 55.220 55.220 54.638 0.582 RESID 125 (A): CB 19.180 19.180 18.323 0.857 RESID 125 (A): H 7.829 7.829 8.496 -0.667 RESID 126 (K): N 113.320 113.320 118.431 -5.111 RESID 126 (K): HA 3.798 3.798 4.096 -0.298 RESID 126 (K): C 176.550 176.550 178.077 -1.527 RESID 126 (K): CA 58.490 58.490 58.796 -0.306 RESID 126 (K): CB 32.620 32.620 32.697 -0.077 RESID 126 (K): H 6.971 6.971 7.752 -0.781 RESID 127 (Y): N 113.850 113.850 115.430 -1.580 RESID 127 (Y): HA 4.067 4.067 4.217 -0.150 RESID 127 (Y): C 174.390 174.390 175.464 -1.074 RESID 127 (Y): CA 58.770 58.770 60.179 -1.409 RESID 127 (Y): CB 41.930 41.930 39.849 2.081 RESID 127 (Y): H 6.817 6.817 7.777 -0.960 RESID 128 (F): N 116.130 116.130 117.373 -1.243 RESID 128 (F): HA 4.907 4.907 4.930 -0.023 RESID 128 (F): C 172.450 172.450 173.496 -1.046 RESID 128 (F): CA 55.003 55.003 55.341 -0.338 RESID 128 (F): CB 38.550 38.550 40.569 -2.019 RESID 128 (F): H 8.688 8.688 8.364 0.324 RESID 129 (P): HA 4.680 4.680 4.629 0.051 RESID 129 (P): C 175.720 175.720 176.752 -1.032 RESID 129 (P): CA 63.382 63.382 62.755 0.627 RESID 129 (P): CB 31.810 31.810 32.319 -0.509 RESID 130 (W): N 123.170 123.170 126.307 -3.137 RESID 130 (W): HA 4.031 4.031 4.557 -0.526 RESID 130 (W): C 175.310 175.310 175.362 -0.052 RESID 130 (W): CA 59.510 59.510 58.677 0.833 RESID 130 (W): CB 29.300 29.300 30.203 -0.903 RESID 130 (W): H 7.910 7.910 8.534 -0.624 RESID 131 (K): N 127.060 127.060 125.018 2.042 RESID 131 (K): HA 4.260 4.260 4.214 0.046 RESID 131 (K): C 174.450 174.450 175.937 -1.487 RESID 131 (K): CA 53.240 53.240 54.130 -0.890 RESID 131 (K): CB 35.250 35.250 34.396 0.854 RESID 131 (K): H 8.097 8.097 7.292 0.805 RESID 132 (K): N 116.250 116.250 123.496 -7.246 RESID 132 (K): HA 3.398 3.398 3.515 -0.117 RESID 132 (K): C 176.550 176.550 176.310 0.240 RESID 132 (K): CA 58.140 58.140 58.428 -0.288 RESID 132 (K): CB 31.880 31.880 32.445 -0.565 RESID 132 (K): H 7.761 7.761 8.662 -0.901 RESID 133 (D): N 116.600 116.600 117.999 -1.399 RESID 133 (D): HA 4.351 4.351 4.530 -0.179 RESID 133 (D): C 175.320 175.320 175.736 -0.416 RESID 133 (D): CA 52.520 52.520 53.941 -1.421 RESID 133 (D): CB 38.720 38.720 40.270 -1.550 RESID 133 (D): H 7.633 7.633 7.996 -0.363 RESID 134 (D): N 119.140 119.140 121.178 -2.038 RESID 134 (D): HA 3.989 3.989 4.393 -0.404 RESID 134 (D): C 175.500 175.500 175.884 -0.384 RESID 134 (D): CA 56.410 56.410 54.539 1.871 RESID 134 (D): CB 42.740 42.740 41.393 1.347 RESID 134 (D): H 7.251 7.251 7.224 0.027 RESID 135 (I): N 123.230 123.230 119.987 3.243 RESID 135 (I): HA 4.301 4.301 4.438 -0.137 RESID 135 (I): C 176.300 176.300 174.803 1.497 RESID 135 (I): CA 58.640 58.640 59.544 -0.903 RESID 135 (I): CB 40.800 40.800 40.337 0.463 RESID 135 (I): H 8.351 8.351 8.137 0.214 RESID 136 (D): N 131.670 131.670 126.531 5.139 RESID 136 (D): HA 5.640 5.640 4.726 0.914 RESID 136 (D): C 176.150 176.150 176.048 0.102 RESID 136 (D): CA 52.560 52.560 54.049 -1.489 RESID 136 (D): CB 38.180 38.180 41.315 -3.135 RESID 136 (D): H 9.036 9.036 8.463 0.573 RESID 137 (E): N 125.270 125.270 124.852 0.418 RESID 137 (E): HA 3.735 3.735 4.397 -0.662 RESID 137 (E): C 176.110 176.110 176.385 -0.275 RESID 137 (E): CA 59.490 59.490 57.312 2.178 RESID 137 (E): CB 32.880 32.880 31.021 1.859 RESID 137 (E): H 8.435 8.435 9.410 -0.975 RESID 138 (L): N 117.210 117.210 121.006 -3.796 RESID 138 (L): HA 4.960 4.960 4.635 0.325 RESID 138 (L): C 173.560 173.560 174.664 -1.104 RESID 138 (L): CA 50.310 50.310 52.372 -2.062 RESID 138 (L): CB 41.350 41.350 42.721 -1.371 RESID 138 (L): H 8.308 8.308 8.208 0.100 RESID 139 (P): HA 4.335 4.335 4.643 -0.308 RESID 139 (P): C 177.700 177.700 176.430 1.270 RESID 139 (P): CA 62.550 62.550 61.678 0.872 RESID 139 (P): CB 32.520 32.520 33.680 -1.160 RESID 140 (N): N 120.930 120.930 117.538 3.392 RESID 140 (N): HA 4.730 4.730 4.606 0.124 RESID 140 (N): C 174.460 174.460 174.952 -0.492 RESID 140 (N): CA 52.790 52.790 54.249 -1.459 RESID 140 (N): CB 38.520 38.520 38.912 -0.392 RESID 140 (N): H 9.213 9.213 8.665 0.548 RESID 141 (T): N 107.730 107.730 116.259 -8.529 RESID 141 (T): HA 3.853 3.853 4.199 -0.346 RESID 141 (T): C 176.410 176.410 174.244 2.166 RESID 141 (T): CA 61.560 61.560 63.090 -1.530 RESID 141 (T): CB 69.450 69.450 69.451 -0.001 RESID 141 (T): H 7.003 7.003 7.596 -0.593 RESID 142 (I): N 129.530 129.530 125.722 3.808 RESID 142 (I): HA 3.976 3.976 3.829 0.147 RESID 142 (I): C 176.020 176.020 176.301 -0.281 RESID 142 (I): CA 62.150 62.150 61.910 0.240 RESID 142 (I): CB 37.890 37.890 38.215 -0.325 RESID 142 (I): H 9.030 9.030 8.268 0.762 RESID 143 (S): N 124.630 124.630 123.082 1.548 RESID 143 (S): HA 4.481 4.481 4.738 -0.257 RESID 143 (S): C 172.920 172.920 173.233 -0.313 RESID 143 (S): CA 57.120 57.120 58.271 -1.151 RESID 143 (S): CB 60.710 60.710 64.426 -3.716 RESID 143 (S): H 8.709 8.709 8.817 -0.108 RESID 144 (K): N 126.170 126.170 122.361 3.809 RESID 144 (K): HA 4.954 4.954 4.989 -0.035 RESID 144 (K): C 175.910 175.910 176.456 -0.546 RESID 144 (K): CA 54.580 54.580 54.619 -0.039 RESID 144 (K): CB 35.170 35.170 36.593 -1.423 RESID 144 (K): H 8.043 8.043 8.427 -0.384 N HA C CA CB H RESID 4 (I): 2.507 0.103 0.111 -0.603 -0.230 -0.006 RESID 5 (E): 4.483 0.084 -0.360 -0.915 -0.393 0.242 RESID 6 (E): 0.792 -0.296 1.042 0.514 0.233 0.385 RESID 7 (F): -0.627 -0.094 -1.244 0.290 0.435 -0.255 RESID 8 (L): -0.682 0.031 1.371 -0.451 -0.070 0.042 RESID 9 (T): 0.406 -0.052 -0.296 0.221 0.434 1.121 RESID 10 (A): -1.174 -0.025 0.811 0.557 -0.240 0.125 RESID 11 (E): -0.691 -0.097 0.365 -0.391 -0.263 -0.376 RESID 12 (E): 3.220 -0.318 -1.086 0.253 1.291 0.115 RESID 13 (E): -2.083 -0.390 -0.693 1.168 -0.424 -0.058 RESID 14 (K): -2.080 -0.109 -1.052 -0.291 -0.244 -0.590 RESID 15 (A): -1.247 -0.042 1.094 -0.081 -0.702 -0.236 RESID 16 (I): 1.093 -0.286 -0.954 1.462 -1.066 0.108 RESID 17 (V): -0.344 -0.020 0.551 0.413 -0.269 -0.370 RESID 18 (D): 0.807 -0.173 0.031 -0.289 -0.763 0.133 RESID 19 (A): 1.283 0.055 1.758 0.457 -0.814 0.467 RESID 20 (I): 4.827 -0.402 -1.148 2.136 0.332 0.822 RESID 21 (R): 0.210 -0.370 1.068 -0.610 -0.947 0.594 RESID 22 (D): 1.542 -0.280 2.221 1.211 -1.236 0.560 RESID 23 (A): 2.716 0.168 1.599 0.543 -0.543 0.573 RESID 24 (E): -2.915 0.165 -1.669 -0.848 -1.400 0.545 RESID 25 (K): 0.982 -0.344 -0.029 -0.697 0.201 -0.732 RESID 26 (N): -1.148 -0.059 0.200 -0.470 -0.935 -0.023 RESID 27 (T): -0.121 0.444 -3.313 -3.577 0.067 -0.102 RESID 28 (S): -4.755 -0.013 2.301 1.002 2.267 -1.331 RESID 29 (G): 3.549 ----- -1.546 0.013 ----- 1.349 RESID 30 (E): 0.271 -0.013 -0.575 -0.385 0.458 -1.611 RESID 31 (I): -1.370 0.819 0.872 -0.641 3.868 0.030 RESID 32 (R): -6.046 0.241 -0.648 1.181 0.757 -0.051 RESID 33 (V): -2.708 0.519 -0.229 -1.751 0.509 -0.027 RESID 34 (H): -2.495 0.593 -0.176 0.456 4.787 -0.586 RESID 35 (L): -4.411 0.092 0.389 -1.655 0.164 -0.535 RESID 36 (E): -8.824 0.047 -1.038 -0.646 -1.334 -0.235 RESID 37 (K): 0.853 -0.397 -1.575 1.917 0.216 0.546 RESID 38 (T): -1.422 -0.115 -1.698 -1.253 -0.313 -0.180 RESID 39 (S): -1.797 -0.190 1.323 -0.690 0.015 -0.356 RESID 40 (E): 2.575 -0.117 0.962 0.707 0.181 0.150 RESID 41 (I): -0.710 0.166 0.691 0.564 -0.702 0.010 RESID 42 (D): 0.206 -0.412 0.240 0.855 1.259 -0.059 RESID 43 (V): -2.232 0.090 -2.041 -0.168 -0.832 -0.463 RESID 44 (F): 0.550 -0.228 0.765 0.728 0.400 -0.142 RESID 45 (D): 1.187 0.136 -0.240 -0.506 -2.070 -1.042 RESID 46 (R): -0.824 -0.091 -1.271 -2.021 -1.521 0.288 RESID 47 (A): -1.123 -0.767 -1.102 -0.042 -0.825 -0.162 RESID 48 (M): -2.529 -0.994 0.116 -0.064 0.713 -0.668 RESID 49 (D): 0.628 0.038 -0.099 -0.379 -0.418 -0.444 RESID 50 (V): 1.829 -0.437 -1.298 0.345 -1.253 0.271 RESID 51 (F): -0.844 -0.505 -0.270 0.067 0.126 -0.418 RESID 52 (H): -3.907 -0.403 1.188 0.329 -1.659 -0.555 RESID 53 (N): 6.315 -0.129 0.223 0.785 -0.637 0.768 RESID 54 (L): -0.279 -0.146 -0.281 -0.727 0.740 0.270 RESID 55 (K): -0.137 -0.021 0.819 -0.530 -2.644 0.403 RESID 56 (M): -1.933 -0.482 -2.658 -1.287 -3.470 -0.248 RESID 57 (D): -4.251 -0.335 -1.668 -2.533 -1.029 0.299 RESID 58 (N): 1.501 0.352 -1.105 -0.337 0.586 -0.667 RESID 59 (T): -0.224 -0.199 0.953 -0.623 -0.480 0.142 RESID 60 (K): 4.650 -0.311 1.785 1.022 -0.331 0.802 RESID 61 (L): -1.794 -0.118 -0.225 -1.299 -2.267 0.785 RESID 62 (Q): 1.526 -0.353 0.687 -0.038 0.429 -0.487 RESID 63 (N): 1.034 -0.474 -0.616 -0.854 -4.072 0.462 RESID 64 (G): -2.699 ----- -0.116 -0.080 ----- 0.724 RESID 65 (V): -2.811 -0.242 -1.859 -0.313 0.432 0.045 RESID 66 (L): 0.073 -0.230 0.066 -1.508 1.236 -0.143 RESID 67 (I): -1.937 -0.302 -1.702 0.639 -0.561 -0.060 RESID 68 (Y): -0.826 -0.213 -0.036 -0.757 1.627 0.555 RESID 69 (V): -1.959 -0.234 -1.322 0.274 -0.542 -0.422 RESID 70 (A): 0.052 -0.583 -0.337 -0.624 -2.267 -0.679 RESID 71 (V): -0.227 -0.830 1.422 1.232 0.662 0.176 RESID 72 (E): -0.965 -0.345 -0.425 0.588 -0.589 1.173 RESID 73 (D): -2.092 -0.172 -0.807 -0.165 0.145 -1.060 RESID 74 (K): -0.649 -0.491 -0.785 -0.415 -2.147 -0.122 RESID 75 (T): 2.608 -0.051 -0.853 0.387 -0.033 0.147 RESID 76 (F): -0.365 0.377 -0.285 -0.687 1.345 -0.140 RESID 77 (V): -1.893 -0.464 -1.287 0.088 1.754 0.300 RESID 78 (I): 2.395 -0.469 -0.988 -0.448 -1.897 -0.178 RESID 79 (Y): 1.765 -0.597 -0.939 0.040 -1.659 -0.006 RESID 80 (G): 0.150 ----- -1.735 -0.550 ----- -0.393 RESID 81 (D): -6.347 -0.013 -0.432 -1.301 -2.102 -0.806 RESID 82 (K): -2.786 -0.116 -2.039 -0.389 1.253 0.416 RESID 83 (G): -0.321 ----- 1.138 -0.382 ----- 0.183 RESID 84 (I): -3.570 -0.230 -0.483 -1.099 0.442 -0.431 RESID 85 (N): -1.167 -0.160 -0.545 0.034 -0.136 -0.429 RESID 86 (D): -2.013 -0.248 0.040 0.348 0.153 0.062 RESID 87 (V): -8.439 0.275 0.369 -1.381 0.600 -0.269 RESID 88 (V): -0.125 -0.463 1.742 1.156 -0.710 -0.797 RESID 89 (S): 1.669 -0.221 0.879 0.633 -1.940 -0.303 RESID 90 (D): -0.699 -0.122 -1.523 0.251 -0.265 -0.166 RESID 91 (D): -2.013 0.143 -0.713 -4.026 -0.387 -0.346 RESID 92 (F): 0.317 -0.439 -0.124 0.527 1.429 -0.004 RESID 93 (W): -5.254 0.245 -1.949 -4.512 1.133 0.083 RESID 94 (D): 2.432 -0.144 0.527 1.251 -1.665 -0.735 RESID 95 (T): -0.505 0.066 0.941 -0.527 -0.302 1.043 RESID 96 (T): 4.513 -0.113 -1.206 1.377 -0.278 0.493 RESID 97 (R): -1.136 -0.216 -0.479 0.307 -0.377 0.772 RESID 98 (N): -2.165 -0.089 -0.679 -0.118 0.099 0.125 RESID 99 (A): -2.470 -0.014 -0.070 -0.275 -0.303 -0.542 RESID 100 (I): -2.841 -0.501 0.349 -0.490 0.140 -0.228 RESID 101 (Q): -1.441 0.114 -0.536 -0.283 -0.083 0.003 RESID 102 (L): -1.258 -0.182 0.503 0.207 0.460 -0.024 RESID 103 (Q): -4.731 0.289 0.902 -1.669 -1.330 -0.907 RESID 104 (F): 2.491 -0.434 2.376 -2.259 -2.324 0.256 RESID 105 (K): 0.338 0.006 -0.629 0.129 -0.515 0.223 RESID 106 (Q): -0.679 0.198 -1.278 -1.886 0.564 -0.445 RESID 107 (G): 0.342 ----- -0.266 0.538 ----- -0.474 RESID 108 (N): -0.277 0.043 -0.855 0.447 -1.056 -0.086 RESID 109 (F): -1.182 0.882 -0.195 0.836 0.235 -0.114 RESID 110 (K): -1.527 -0.272 -0.979 -0.158 -1.953 0.239 RESID 111 (Q): -0.375 -0.535 -1.074 -1.173 0.212 0.030 RESID 112 (G): -4.057 ----- -2.368 1.697 ----- 0.032 RESID 113 (L): -3.333 -0.156 -1.384 0.431 -0.084 -0.428 RESID 114 (V): -2.255 -0.219 -0.817 0.442 0.046 -0.370 RESID 115 (D): 0.149 -0.195 1.081 -0.250 -0.429 0.061 RESID 116 (G): -1.519 ----- -2.064 0.219 ----- 0.532 RESID 117 (I): 0.885 -0.265 -0.676 0.587 -0.110 0.069 RESID 118 (E): -1.691 0.151 1.802 -0.537 -0.252 -0.173 RESID 119 (K): -0.577 -0.122 -0.024 -1.292 -0.990 -0.249 RESID 120 (A): 2.943 0.243 0.792 -0.013 -0.912 0.982 RESID 121 (G): -2.574 ----- -1.453 0.418 ----- 0.120 RESID 122 (M): -3.471 0.050 0.385 -1.468 -0.488 -0.780 RESID 123 (A): 2.809 -0.256 0.414 0.092 -1.024 0.578 RESID 124 (L): -3.360 -0.044 0.071 -0.077 1.051 0.038 RESID 125 (A): 0.485 -0.496 -1.334 0.582 0.857 -0.667 RESID 126 (K): -5.111 -0.298 -1.527 -0.306 -0.077 -0.781 RESID 127 (Y): -1.580 -0.150 -1.074 -1.409 2.081 -0.960 RESID 128 (F): -1.243 -0.023 -1.046 -0.338 -2.019 0.324 RESID 129 (P): ----- 0.051 -1.032 0.627 -0.509 ----- RESID 130 (W): -3.137 -0.526 -0.052 0.833 -0.903 -0.624 RESID 131 (K): 2.042 0.046 -1.487 -0.890 0.854 0.805 RESID 132 (K): -7.246 -0.117 0.240 -0.288 -0.565 -0.901 RESID 133 (D): -1.399 -0.179 -0.416 -1.421 -1.550 -0.363 RESID 134 (D): -2.038 -0.404 -0.384 1.871 1.347 0.027 RESID 135 (I): 3.243 -0.137 1.497 -0.903 0.463 0.214 RESID 136 (D): 5.139 0.914 0.102 -1.489 -3.135 0.573 RESID 137 (E): 0.418 -0.662 -0.275 2.178 1.859 -0.975 RESID 138 (L): -3.796 0.325 -1.104 -2.062 -1.371 0.100 RESID 139 (P): ----- -0.308 1.270 0.872 -1.160 ----- RESID 140 (N): 3.392 0.124 -0.492 -1.459 -0.392 0.548 RESID 141 (T): -8.529 -0.346 2.166 -1.530 -0.001 -0.593 RESID 142 (I): 3.808 0.147 -0.281 0.240 -0.325 0.762 RESID 143 (S): 1.548 -0.257 -0.313 -1.151 -3.716 -0.108 RESID 144 (K): 3.809 -0.035 -0.546 -0.039 -1.423 -0.384 DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 139 Average Difference: 0.669 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 150 Average Difference: 0.133 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 142 Average Difference: 0.251 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 142 Average Difference: 0.213 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 134 Average Difference: 0.295 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 139 Average Difference: 0.046 +/- 0.525 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.189 0.128 RESID 3 (K): C 176.840 176.840 178.776 -1.936 RESID 3 (K): CA 56.180 56.180 59.188 -3.008 RESID 3 (K): CB 33.030 33.030 32.367 0.663 RESID 4 (I): N 122.990 122.990 119.473 3.517 RESID 4 (I): HA 3.919 3.919 3.827 0.092 RESID 4 (I): C 176.120 176.120 177.812 -1.692 RESID 4 (I): CA 61.530 61.530 65.278 -3.748 RESID 4 (I): CB 38.040 38.040 37.699 0.341 RESID 4 (I): H 8.391 8.391 7.907 0.484 RESID 5 (E): N 123.430 123.430 118.134 5.296 RESID 5 (E): HA 4.116 4.116 4.228 -0.112 RESID 5 (E): C 175.830 175.830 177.875 -2.045 RESID 5 (E): CA 56.900 56.900 58.466 -1.566 RESID 5 (E): CB 29.350 29.350 29.226 0.124 RESID 5 (E): H 8.508 8.508 8.417 0.091 RESID 6 (E): N 119.490 119.490 118.355 1.135 RESID 6 (E): HA 4.128 4.128 4.137 -0.009 RESID 6 (E): C 176.270 176.270 177.470 -1.200 RESID 6 (E): CA 55.700 55.700 58.482 -2.782 RESID 6 (E): CB 30.190 30.190 30.077 0.113 RESID 6 (E): H 7.843 7.843 8.000 -0.157 RESID 7 (F): N 121.090 121.090 119.084 2.006 RESID 7 (F): HA 4.284 4.284 4.529 -0.245 RESID 7 (F): C 174.810 174.810 174.985 -0.175 RESID 7 (F): CA 59.660 59.660 59.904 -0.244 RESID 7 (F): CB 39.990 39.990 40.794 -0.804 RESID 7 (F): H 8.092 8.092 7.764 0.328 RESID 8 (L): N 116.700 116.700 116.912 -0.212 RESID 8 (L): HA 4.792 4.792 4.793 -0.001 RESID 8 (L): C 176.940 176.940 176.047 0.893 RESID 8 (L): CA 52.730 52.730 52.656 0.074 RESID 8 (L): CB 45.650 45.650 45.704 -0.054 RESID 8 (L): H 7.721 7.721 7.402 0.319 RESID 9 (T): N 113.700 113.700 114.010 -0.310 RESID 9 (T): HA 4.397 4.397 4.376 0.021 RESID 9 (T): C 175.410 175.410 175.607 -0.197 RESID 9 (T): CA 60.650 60.650 60.686 -0.036 RESID 9 (T): CB 70.800 70.800 70.625 0.175 RESID 9 (T): H 9.224 9.224 9.143 0.081 RESID 10 (A): N 123.350 123.350 123.466 -0.116 RESID 10 (A): HA 4.036 4.036 4.062 -0.026 RESID 10 (A): C 181.050 181.050 180.014 1.036 RESID 10 (A): CA 55.500 55.500 55.065 0.435 RESID 10 (A): CB 17.914 17.914 18.410 -0.496 RESID 10 (A): H 8.881 8.881 8.740 0.141 RESID 11 (E): N 117.680 117.680 118.468 -0.788 RESID 11 (E): HA 3.949 3.949 4.034 -0.085 RESID 11 (E): C 179.500 179.500 178.811 0.689 RESID 11 (E): CA 59.490 59.490 59.365 0.124 RESID 11 (E): CB 29.120 29.120 29.414 -0.294 RESID 11 (E): H 8.460 8.460 8.422 0.038 RESID 12 (E): N 121.860 121.860 119.532 2.328 RESID 12 (E): HA 3.818 3.818 4.116 -0.298 RESID 12 (E): C 178.130 178.130 178.951 -0.821 RESID 12 (E): CA 59.210 59.210 59.021 0.189 RESID 12 (E): CB 30.800 30.800 29.853 0.947 RESID 12 (E): H 7.698 7.698 7.477 0.221 RESID 13 (E): N 118.170 118.170 119.733 -1.563 RESID 13 (E): HA 3.640 3.640 4.004 -0.364 RESID 13 (E): C 178.070 178.070 178.648 -0.578 RESID 13 (E): CA 60.539 60.539 59.413 1.126 RESID 13 (E): CB 29.130 29.130 29.543 -0.413 RESID 13 (E): H 8.493 8.493 8.615 -0.122 RESID 14 (K): N 117.980 117.980 119.810 -1.830 RESID 14 (K): HA 3.887 3.887 3.985 -0.098 RESID 14 (K): C 177.420 177.420 178.600 -1.180 RESID 14 (K): CA 59.350 59.350 59.437 -0.087 RESID 14 (K): CB 32.200 32.200 32.383 -0.183 RESID 14 (K): H 7.650 7.650 7.880 -0.230 RESID 15 (A): N 119.210 119.210 121.481 -2.271 RESID 15 (A): HA 4.098 4.098 4.078 0.020 RESID 15 (A): C 180.550 180.550 179.794 0.756 RESID 15 (A): CA 54.600 54.600 54.905 -0.305 RESID 15 (A): CB 17.790 17.790 18.263 -0.473 RESID 15 (A): H 7.362 7.362 7.456 -0.094 RESID 16 (I): N 119.990 119.990 119.033 0.957 RESID 16 (I): HA 3.493 3.493 3.716 -0.223 RESID 16 (I): C 176.510 176.510 177.603 -1.093 RESID 16 (I): CA 65.072 65.072 64.186 0.885 RESID 16 (I): CB 37.580 37.580 38.409 -0.829 RESID 16 (I): H 7.592 7.592 7.545 0.047 RESID 17 (V): N 121.520 121.520 121.194 0.326 RESID 17 (V): HA 3.504 3.504 3.591 -0.087 RESID 17 (V): C 178.620 178.620 177.952 0.668 RESID 17 (V): CA 67.324 67.324 66.697 0.627 RESID 17 (V): CB 31.350 31.350 31.502 -0.152 RESID 17 (V): H 8.155 8.155 8.397 -0.242 RESID 18 (D): N 120.000 120.000 120.030 -0.030 RESID 18 (D): HA 4.223 4.223 4.418 -0.195 RESID 18 (D): C 177.980 177.980 177.965 0.015 RESID 18 (D): CA 57.050 57.050 57.116 -0.066 RESID 18 (D): CB 39.410 39.410 40.828 -1.418 RESID 18 (D): H 8.605 8.605 7.877 0.728 RESID 19 (A): N 122.620 122.620 122.775 -0.155 RESID 19 (A): HA 4.194 4.194 4.000 0.194 RESID 19 (A): C 180.720 180.720 179.687 1.033 RESID 19 (A): CA 54.970 54.970 55.081 -0.111 RESID 19 (A): CB 17.850 17.850 18.530 -0.680 RESID 19 (A): H 7.702 7.702 7.580 0.122 RESID 20 (I): N 122.620 122.620 118.309 4.311 RESID 20 (I): HA 3.309 3.309 3.686 -0.377 RESID 20 (I): C 176.740 176.740 177.997 -1.257 RESID 20 (I): CA 66.830 66.830 63.806 3.024 RESID 20 (I): CB 38.140 38.140 36.610 1.530 RESID 20 (I): H 8.234 8.234 7.797 0.437 RESID 21 (R): N 119.660 119.660 119.293 0.367 RESID 21 (R): HA 3.899 3.899 3.987 -0.088 RESID 21 (R): C 179.540 179.540 178.393 1.147 RESID 21 (R): CA 58.990 58.990 59.625 -0.635 RESID 21 (R): CB 29.020 29.020 30.065 -1.045 RESID 21 (R): H 8.212 8.212 7.724 0.488 RESID 22 (D): N 118.640 118.640 116.675 1.965 RESID 22 (D): HA 4.239 4.239 4.540 -0.301 RESID 22 (D): C 179.190 179.190 177.564 1.626 RESID 22 (D): CA 57.270 57.270 56.110 1.160 RESID 22 (D): CB 39.770 39.770 40.805 -1.035 RESID 22 (D): H 8.137 8.137 7.833 0.304 RESID 23 (A): N 126.120 126.120 124.072 2.048 RESID 23 (A): HA 4.207 4.207 4.077 0.130 RESID 23 (A): C 181.060 181.060 179.004 2.056 RESID 23 (A): CA 55.430 55.430 54.799 0.631 RESID 23 (A): CB 18.690 18.690 18.564 0.126 RESID 23 (A): H 8.500 8.500 7.622 0.878 RESID 24 (E): N 115.460 115.460 115.577 -0.117 RESID 24 (E): HA 4.213 4.213 4.331 -0.118 RESID 24 (E): C 176.390 176.390 176.518 -0.128 RESID 24 (E): CA 58.180 58.180 56.624 1.556 RESID 24 (E): CB 28.200 28.200 28.240 -0.040 RESID 24 (E): H 8.451 8.451 8.091 0.360 RESID 25 (K): N 115.790 115.790 116.744 -0.954 RESID 25 (K): HA 3.739 3.739 4.280 -0.541 RESID 25 (K): C 176.020 176.020 175.848 0.172 RESID 25 (K): CA 56.220 56.220 56.042 0.178 RESID 25 (K): CB 32.070 32.070 32.740 -0.670 RESID 25 (K): H 7.083 7.083 7.238 -0.155 RESID 26 (N): N 115.060 115.060 117.182 -2.122 RESID 26 (N): HA 4.749 4.749 4.833 -0.084 RESID 26 (N): C 174.280 174.280 174.300 -0.020 RESID 26 (N): CA 53.050 53.050 53.755 -0.705 RESID 26 (N): CB 40.410 40.410 41.418 -1.008 RESID 26 (N): H 7.931 7.931 8.211 -0.280 RESID 27 (T): N 113.430 113.430 113.539 -0.109 RESID 27 (T): HA 5.507 5.507 5.174 0.333 RESID 27 (T): C 170.850 170.850 173.136 -2.286 RESID 27 (T): CA 57.130 57.130 59.820 -2.690 RESID 27 (T): CB 70.200 70.200 70.369 -0.169 RESID 27 (T): H 7.619 7.619 7.605 0.014 RESID 28 (S): N 119.450 119.450 118.694 0.756 RESID 28 (S): HA 4.773 4.773 4.955 -0.182 RESID 28 (S): C 176.330 176.330 174.228 2.102 RESID 28 (S): CA 58.913 58.913 57.794 1.119 RESID 28 (S): CB 64.360 64.360 63.392 0.968 RESID 28 (S): H 7.706 7.706 8.817 -1.111 RESID 29 (G): N 111.350 111.350 109.688 1.662 RESID 29 (G): C 171.210 171.210 173.129 -1.919 RESID 29 (G): CA 44.643 44.643 44.912 -0.269 RESID 29 (G): H 9.011 9.011 7.673 1.338 RESID 30 (E): N 120.620 120.620 123.641 -3.021 RESID 30 (E): HA 4.867 4.867 4.826 0.041 RESID 30 (E): C 174.500 174.500 175.588 -1.088 RESID 30 (E): CA 54.320 54.320 55.503 -1.183 RESID 30 (E): CB 34.030 34.030 30.815 3.215 RESID 30 (E): H 6.897 6.897 8.478 -1.581 RESID 31 (I): N 121.650 121.650 125.016 -3.366 RESID 31 (I): HA 5.171 5.171 4.328 0.843 RESID 31 (I): C 175.550 175.550 174.477 1.073 RESID 31 (I): CA 59.740 59.740 60.561 -0.821 RESID 31 (I): CB 42.520 42.520 39.031 3.489 RESID 31 (I): H 8.546 8.546 9.275 -0.729 RESID 32 (R): N 121.690 121.690 126.176 -4.486 RESID 32 (R): HA 4.951 4.951 4.778 0.173 RESID 32 (R): C 173.740 173.740 173.879 -0.139 RESID 32 (R): CA 55.220 55.220 54.002 1.218 RESID 32 (R): CB 34.720 34.720 35.114 -0.394 RESID 32 (R): H 8.751 8.751 8.649 0.102 RESID 33 (V): N 120.770 120.770 122.097 -1.327 RESID 33 (V): HA 4.972 4.972 4.664 0.308 RESID 33 (V): C 173.790 173.790 173.409 0.381 RESID 33 (V): CA 59.700 59.700 59.928 -0.228 RESID 33 (V): CB 34.820 34.820 34.707 0.113 RESID 33 (V): H 8.617 8.617 8.817 -0.200 RESID 34 (H): N 125.000 125.000 127.243 -2.243 RESID 34 (H): HA 5.743 5.743 5.240 0.503 RESID 34 (H): C 172.790 172.790 172.940 -0.150 RESID 34 (H): CA 54.370 54.370 54.256 0.114 RESID 34 (H): CB 36.840 36.840 32.861 3.979 RESID 34 (H): H 8.552 8.552 9.178 -0.626 RESID 35 (L): N 124.400 124.400 128.011 -3.611 RESID 35 (L): HA 4.800 4.800 4.697 0.103 RESID 35 (L): C 174.490 174.490 174.055 0.435 RESID 35 (L): CA 52.190 52.190 53.823 -1.633 RESID 35 (L): CB 44.880 44.880 44.904 -0.024 RESID 35 (L): H 8.006 8.006 8.425 -0.419 RESID 36 (E): N 116.112 116.112 124.429 -8.317 RESID 36 (E): HA 4.573 4.573 4.559 0.014 RESID 36 (E): C 174.350 174.350 175.434 -1.084 RESID 36 (E): CA 54.130 54.130 54.793 -0.663 RESID 36 (E): CB 31.960 31.960 33.661 -1.701 RESID 36 (E): H 8.235 8.235 8.689 -0.454 RESID 37 (K): N 121.210 121.210 120.086 1.124 RESID 37 (K): HA 3.731 3.731 4.185 -0.454 RESID 37 (K): C 175.200 175.200 176.526 -1.326 RESID 37 (K): CA 61.410 61.410 59.070 2.340 RESID 37 (K): CB 33.090 33.090 33.245 -0.155 RESID 37 (K): H 9.055 9.055 8.533 0.522 RESID 38 (T): N 107.310 107.310 111.004 -3.694 RESID 38 (T): HA 4.448 4.448 4.632 -0.184 RESID 38 (T): C 171.420 171.420 172.806 -1.386 RESID 38 (T): CA 59.530 59.530 60.334 -0.804 RESID 38 (T): CB 69.570 69.570 70.001 -0.432 RESID 38 (T): H 7.480 7.480 7.853 -0.373 RESID 39 (S): N 116.050 116.050 122.975 -6.925 RESID 39 (S): HA 4.641 4.641 4.730 -0.089 RESID 39 (S): C 175.590 175.590 175.323 0.267 RESID 39 (S): CA 57.340 57.340 57.905 -0.565 RESID 39 (S): CB 64.560 64.560 64.529 0.030 RESID 39 (S): H 8.177 8.177 8.641 -0.464 RESID 40 (E): N 124.630 124.630 122.802 1.828 RESID 40 (E): HA 4.118 4.118 4.343 -0.225 RESID 40 (E): C 176.520 176.520 176.222 0.298 RESID 40 (E): CA 58.100 58.100 57.374 0.725 RESID 40 (E): CB 29.950 29.950 29.884 0.066 RESID 40 (E): H 8.905 8.905 8.836 0.069 RESID 41 (I): N 113.290 113.290 113.592 -0.302 RESID 41 (I): HA 4.460 4.460 4.406 0.054 RESID 41 (I): C 175.350 175.350 174.523 0.827 RESID 41 (I): CA 59.490 59.490 58.589 0.902 RESID 41 (I): CB 40.150 40.150 40.703 -0.553 RESID 41 (I): H 7.446 7.446 7.375 0.071 RESID 42 (D): N 122.230 122.230 121.470 0.760 RESID 42 (D): HA 4.280 4.280 4.700 -0.420 RESID 42 (D): C 177.430 177.430 177.533 -0.103 RESID 42 (D): CA 55.360 55.360 54.754 0.606 RESID 42 (D): CB 42.690 42.690 41.297 1.393 RESID 42 (D): H 8.271 8.271 8.524 -0.253 RESID 43 (V): N 122.150 122.150 122.050 0.100 RESID 43 (V): HA 3.569 3.569 3.540 0.029 RESID 43 (V): C 175.780 175.780 177.047 -1.267 RESID 43 (V): CA 65.420 65.420 65.326 0.093 RESID 43 (V): CB 31.300 31.300 32.011 -0.711 RESID 43 (V): H 8.160 8.160 8.427 -0.267 RESID 44 (F): N 121.770 121.770 119.916 1.854 RESID 44 (F): HA 3.892 3.892 4.034 -0.142 RESID 44 (F): C 177.140 177.140 176.244 0.896 RESID 44 (F): CA 62.190 62.190 61.673 0.517 RESID 44 (F): CB 38.350 38.350 38.311 0.039 RESID 44 (F): H 8.101 8.101 8.142 -0.041 RESID 45 (D): N 119.540 119.540 118.865 0.675 RESID 45 (D): HA 4.106 4.106 4.088 0.018 RESID 45 (D): C 178.380 178.380 178.800 -0.420 RESID 45 (D): CA 57.010 57.010 58.026 -1.016 RESID 45 (D): CB 37.900 37.900 40.008 -2.108 RESID 45 (D): H 7.317 7.317 8.401 -1.084 RESID 46 (R): N 119.920 119.920 120.693 -0.773 RESID 46 (R): HA 3.733 3.733 3.799 -0.066 RESID 46 (R): C 176.750 176.750 178.071 -1.321 RESID 46 (R): CA 57.136 57.136 59.307 -2.171 RESID 46 (R): CB 28.590 28.590 30.096 -1.506 RESID 46 (R): H 8.246 8.246 8.085 0.161 RESID 47 (A): N 120.910 120.910 121.427 -0.517 RESID 47 (A): HA 3.048 3.048 3.869 -0.821 RESID 47 (A): C 177.810 177.810 179.459 -1.649 RESID 47 (A): CA 55.010 55.010 54.780 0.230 RESID 47 (A): CB 17.400 17.400 17.838 -0.438 RESID 47 (A): H 7.803 7.803 7.931 -0.128 RESID 48 (M): N 115.800 115.800 118.444 -2.644 RESID 48 (M): HA 2.568 2.568 3.532 -0.964 RESID 48 (M): C 177.790 177.790 177.682 0.108 RESID 48 (M): CA 58.910 58.910 58.995 -0.084 RESID 48 (M): CB 32.750 32.750 32.038 0.712 RESID 48 (M): H 7.148 7.148 7.766 -0.618 RESID 49 (D): N 121.130 121.130 120.350 0.780 RESID 49 (D): HA 4.326 4.326 4.299 0.027 RESID 49 (D): C 178.960 178.960 179.068 -0.108 RESID 49 (D): CA 57.330 57.330 57.672 -0.342 RESID 49 (D): CB 40.180 40.180 40.673 -0.493 RESID 49 (D): H 7.656 7.656 8.143 -0.487 RESID 50 (V): N 122.030 122.030 120.313 1.717 RESID 50 (V): HA 3.150 3.150 3.557 -0.407 RESID 50 (V): C 176.610 176.610 177.820 -1.210 RESID 50 (V): CA 66.980 66.980 66.460 0.520 RESID 50 (V): CB 30.450 30.450 31.691 -1.241 RESID 50 (V): H 8.506 8.506 8.200 0.306 RESID 51 (F): N 120.010 120.010 120.665 -0.655 RESID 51 (F): HA 3.701 3.701 4.201 -0.500 RESID 51 (F): C 176.990 176.990 177.184 -0.194 RESID 51 (F): CA 61.610 61.610 61.459 0.151 RESID 51 (F): CB 39.350 39.350 39.258 0.092 RESID 51 (F): H 8.236 8.236 8.570 -0.334 RESID 52 (H): N 114.400 114.400 117.944 -3.544 RESID 52 (H): HA 4.322 4.322 4.825 -0.503 RESID 52 (H): C 179.389 179.389 177.998 1.391 RESID 52 (H): CA 59.670 59.670 58.699 0.971 RESID 52 (H): CB 28.380 28.380 30.064 -1.684 RESID 52 (H): H 7.595 7.595 8.202 -0.607 RESID 53 (N): N 125.300 125.300 118.882 6.418 RESID 53 (N): HA 4.346 4.346 4.506 -0.160 RESID 53 (N): C 177.560 177.560 177.591 -0.031 RESID 53 (N): CA 56.260 56.260 55.916 0.344 RESID 53 (N): CB 38.020 38.020 38.629 -0.609 RESID 53 (N): H 9.216 9.216 8.412 0.804 RESID 54 (L): N 117.070 117.070 118.033 -0.963 RESID 54 (L): HA 4.114 4.114 4.180 -0.066 RESID 54 (L): C 175.780 175.780 176.185 -0.405 RESID 54 (L): CA 54.400 54.400 55.202 -0.801 RESID 54 (L): CB 42.810 42.810 42.050 0.761 RESID 54 (L): H 8.270 8.270 7.987 0.283 RESID 55 (K): N 116.580 116.580 115.145 1.435 RESID 55 (K): HA 3.954 3.954 3.938 0.016 RESID 55 (K): C 177.650 177.650 177.189 0.461 RESID 55 (K): CA 56.630 56.630 57.114 -0.484 RESID 55 (K): CB 28.110 28.110 29.721 -1.611 RESID 55 (K): H 7.953 7.953 7.531 0.422 RESID 56 (M): N 114.460 114.460 116.590 -2.130 RESID 56 (M): HA 3.624 3.624 4.038 -0.414 RESID 56 (M): C 174.010 174.010 176.883 -2.873 RESID 56 (M): CA 56.800 56.800 58.667 -1.867 RESID 56 (M): CB 28.620 28.620 32.008 -3.388 RESID 56 (M): H 7.496 7.496 7.890 -0.394 RESID 57 (D): N 113.610 113.610 118.525 -4.915 RESID 57 (D): HA 4.490 4.490 4.881 -0.391 RESID 57 (D): C 176.060 176.060 176.984 -0.924 RESID 57 (D): CA 53.030 53.030 56.166 -3.136 RESID 57 (D): CB 38.940 38.940 40.182 -1.242 RESID 57 (D): H 8.921 8.921 8.427 0.494 RESID 58 (N): N 119.880 119.880 118.879 1.001 RESID 58 (N): HA 4.885 4.885 4.636 0.249 RESID 58 (N): C 174.060 174.060 174.149 -0.089 RESID 58 (N): CA 52.190 52.190 53.394 -1.204 RESID 58 (N): CB 37.230 37.230 37.965 -0.735 RESID 58 (N): H 7.070 7.070 7.617 -0.547 RESID 59 (T): N 108.570 108.570 111.700 -3.130 RESID 59 (T): HA 4.449 4.449 4.983 -0.534 RESID 59 (T): C 175.810 175.810 175.039 0.771 RESID 59 (T): CA 59.600 59.600 59.529 0.071 RESID 59 (T): CB 70.900 70.900 72.232 -1.332 RESID 59 (T): H 7.636 7.636 7.800 -0.164 RESID 60 (K): N 126.400 126.400 126.797 -0.397 RESID 60 (K): HA 3.923 3.923 4.097 -0.174 RESID 60 (K): C 179.030 179.030 176.801 2.229 RESID 60 (K): CA 59.600 59.600 58.982 0.618 RESID 60 (K): CB 32.480 32.480 32.508 -0.028 RESID 60 (K): H 10.322 10.322 9.435 0.887 RESID 61 (L): N 114.780 114.780 116.947 -2.167 RESID 61 (L): HA 4.430 4.430 4.457 -0.027 RESID 61 (L): C 175.660 175.660 175.650 0.010 RESID 61 (L): CA 52.830 52.830 53.812 -0.982 RESID 61 (L): CB 40.470 40.470 42.142 -1.672 RESID 61 (L): H 8.555 8.555 7.761 0.794 RESID 62 (Q): N 116.490 116.490 115.818 0.672 RESID 62 (Q): HA 3.715 3.715 3.899 -0.184 RESID 62 (Q): C 175.060 175.060 174.641 0.419 RESID 62 (Q): CA 56.440 56.440 56.662 -0.222 RESID 62 (Q): CB 26.480 26.480 25.849 0.631 RESID 62 (Q): H 7.526 7.526 7.586 -0.060 RESID 63 (N): N 114.760 114.760 115.624 -0.864 RESID 63 (N): HA 4.352 4.352 4.925 -0.573 RESID 63 (N): C 173.790 173.790 174.702 -0.912 RESID 63 (N): CA 50.680 50.680 52.872 -2.192 RESID 63 (N): CB 35.110 35.110 40.724 -5.614 RESID 63 (N): H 8.243 8.243 7.977 0.266 RESID 64 (G): N 105.820 105.820 108.453 -2.633 RESID 64 (G): C 172.650 172.650 172.965 -0.315 RESID 64 (G): CA 44.136 44.136 44.954 -0.818 RESID 64 (G): H 8.618 8.618 8.646 -0.028 RESID 65 (V): N 120.490 120.490 125.423 -4.933 RESID 65 (V): HA 4.814 4.814 4.589 0.225 RESID 65 (V): C 172.610 172.610 174.412 -1.802 RESID 65 (V): CA 60.890 60.890 61.922 -1.032 RESID 65 (V): CB 35.570 35.570 34.266 1.304 RESID 65 (V): H 9.053 9.053 9.166 -0.113 RESID 66 (L): N 127.740 127.740 128.907 -1.167 RESID 66 (L): HA 5.097 5.097 5.232 -0.135 RESID 66 (L): C 175.120 175.120 175.024 0.096 RESID 66 (L): CA 51.870 51.870 53.523 -1.653 RESID 66 (L): CB 47.520 47.520 45.975 1.545 RESID 66 (L): H 9.245 9.245 9.409 -0.164 RESID 67 (I): N 126.030 126.030 128.364 -2.334 RESID 67 (I): HA 4.484 4.484 4.707 -0.223 RESID 67 (I): C 173.290 173.290 174.970 -1.680 RESID 67 (I): CA 61.090 61.090 60.644 0.446 RESID 67 (I): CB 37.480 37.480 38.054 -0.574 RESID 67 (I): H 8.974 8.974 8.902 0.072 RESID 68 (Y): N 129.400 129.400 130.331 -0.931 RESID 68 (Y): HA 4.887 4.887 5.271 -0.384 RESID 68 (Y): C 174.140 174.140 174.134 0.006 RESID 68 (Y): CA 56.990 56.990 57.576 -0.586 RESID 68 (Y): CB 40.790 40.790 39.763 1.027 RESID 68 (Y): H 8.999 8.999 8.885 0.114 RESID 69 (V): N 126.790 126.790 128.100 -1.310 RESID 69 (V): HA 4.401 4.401 4.773 -0.372 RESID 69 (V): C 172.350 172.350 173.676 -1.326 RESID 69 (V): CA 60.810 60.810 60.383 0.427 RESID 69 (V): CB 34.360 34.360 35.458 -1.098 RESID 69 (V): H 8.378 8.378 8.687 -0.309 RESID 70 (A): N 129.770 129.770 129.722 0.048 RESID 70 (A): HA 4.592 4.592 5.128 -0.536 RESID 70 (A): C 177.620 177.620 177.987 -0.367 RESID 70 (A): CA 49.210 49.210 50.110 -0.900 RESID 70 (A): CB 17.470 17.470 19.294 -1.823 RESID 70 (A): H 8.078 8.078 9.043 -0.965 RESID 71 (V): N 120.880 120.880 119.266 1.614 RESID 71 (V): HA 2.847 2.847 3.714 -0.867 RESID 71 (V): C 178.310 178.310 176.435 1.875 RESID 71 (V): CA 66.030 66.030 65.099 0.931 RESID 71 (V): CB 32.110 32.110 31.701 0.409 RESID 71 (V): H 8.597 8.597 8.878 -0.281 RESID 72 (E): N 119.350 119.350 121.599 -2.249 RESID 72 (E): HA 3.955 3.955 4.231 -0.276 RESID 72 (E): C 177.650 177.650 178.028 -0.378 RESID 72 (E): CA 59.260 59.260 58.632 0.628 RESID 72 (E): CB 28.940 28.940 29.854 -0.914 RESID 72 (E): H 9.107 9.107 8.251 0.856 RESID 73 (D): N 115.250 115.250 117.623 -2.373 RESID 73 (D): HA 4.544 4.544 4.730 -0.186 RESID 73 (D): C 175.460 175.460 176.229 -0.769 RESID 73 (D): CA 54.030 54.030 54.240 -0.210 RESID 73 (D): CB 41.350 41.350 41.196 0.154 RESID 73 (D): H 7.039 7.039 8.244 -1.205 RESID 74 (K): N 115.850 115.850 117.860 -2.010 RESID 74 (K): HA 3.502 3.502 4.061 -0.559 RESID 74 (K): C 174.920 174.920 175.268 -0.348 RESID 74 (K): CA 57.180 57.180 57.494 -0.314 RESID 74 (K): CB 29.100 29.100 30.992 -1.892 RESID 74 (K): H 8.012 8.012 8.093 -0.081 RESID 75 (T): N 111.710 111.710 116.405 -4.695 RESID 75 (T): HA 4.725 4.725 4.662 0.063 RESID 75 (T): C 172.150 172.150 173.139 -0.989 RESID 75 (T): CA 60.740 60.740 61.429 -0.689 RESID 75 (T): CB 70.900 70.900 70.277 0.623 RESID 75 (T): H 7.763 7.763 7.594 0.169 RESID 76 (F): N 117.220 117.220 125.131 -7.911 RESID 76 (F): HA 5.968 5.968 5.436 0.532 RESID 76 (F): C 173.250 173.250 173.963 -0.713 RESID 76 (F): CA 54.920 54.920 55.550 -0.630 RESID 76 (F): CB 42.780 42.780 40.782 1.998 RESID 76 (F): H 7.992 7.992 8.150 -0.158 RESID 77 (V): N 120.030 120.030 121.645 -1.615 RESID 77 (V): HA 4.015 4.015 4.536 -0.521 RESID 77 (V): C 173.310 173.310 174.802 -1.492 RESID 77 (V): CA 60.840 60.840 60.593 0.247 RESID 77 (V): CB 37.410 37.410 36.272 1.138 RESID 77 (V): H 9.447 9.447 9.175 0.272 RESID 78 (I): N 125.240 125.240 125.370 -0.130 RESID 78 (I): HA 4.433 4.433 4.956 -0.523 RESID 78 (I): C 174.090 174.090 175.359 -1.269 RESID 78 (I): CA 60.081 60.081 59.943 0.138 RESID 78 (I): CB 38.340 38.340 40.312 -1.972 RESID 78 (I): H 8.155 8.155 8.518 -0.363 RESID 79 (Y): N 130.130 130.130 129.414 0.716 RESID 79 (Y): HA 4.422 4.422 5.098 -0.676 RESID 79 (Y): C 172.740 172.740 173.927 -1.187 RESID 79 (Y): CA 57.390 57.390 57.132 0.258 RESID 79 (Y): CB 40.820 40.820 42.557 -1.738 RESID 79 (Y): H 9.328 9.328 9.233 0.095 RESID 80 (G): N 114.140 114.140 113.106 1.034 RESID 80 (G): C 171.090 171.090 172.718 -1.628 RESID 80 (G): CA 42.860 42.860 43.641 -0.781 RESID 80 (G): H 7.837 7.837 7.925 -0.088 RESID 81 (D): N 115.660 115.660 120.827 -5.167 RESID 81 (D): HA 4.248 4.248 4.412 -0.164 RESID 81 (D): C 176.980 176.980 177.827 -0.847 RESID 81 (D): CA 51.950 51.950 54.748 -2.798 RESID 81 (D): CB 41.260 41.260 42.519 -1.259 RESID 81 (D): H 7.633 7.633 8.617 -0.984 RESID 82 (K): N 120.470 120.470 121.649 -1.179 RESID 82 (K): HA 3.764 3.764 3.948 -0.184 RESID 82 (K): C 176.350 176.350 178.815 -2.465 RESID 82 (K): CA 59.290 59.290 59.844 -0.554 RESID 82 (K): CB 33.720 33.720 32.470 1.250 RESID 82 (K): H 9.212 9.212 8.770 0.442 RESID 83 (G): N 105.260 105.260 106.465 -1.205 RESID 83 (G): C 176.540 176.540 175.935 0.605 RESID 83 (G): CA 46.260 46.260 46.739 -0.479 RESID 83 (G): H 8.367 8.367 8.108 0.259 RESID 84 (I): N 117.510 117.510 122.944 -5.434 RESID 84 (I): HA 3.644 3.644 3.667 -0.023 RESID 84 (I): C 177.010 177.010 177.443 -0.433 RESID 84 (I): CA 63.636 63.636 65.094 -1.458 RESID 84 (I): CB 38.820 38.820 38.062 0.758 RESID 84 (I): H 7.040 7.040 7.503 -0.463 RESID 85 (N): N 117.400 117.400 118.215 -0.815 RESID 85 (N): HA 4.115 4.115 4.280 -0.165 RESID 85 (N): C 176.600 176.600 177.065 -0.465 RESID 85 (N): CA 55.840 55.840 55.923 -0.083 RESID 85 (N): CB 37.720 37.720 38.140 -0.420 RESID 85 (N): H 7.351 7.351 7.772 -0.421 RESID 86 (D): N 115.890 115.890 118.682 -2.792 RESID 86 (D): HA 4.391 4.391 4.563 -0.172 RESID 86 (D): C 177.240 177.240 177.391 -0.151 RESID 86 (D): CA 56.260 56.260 56.254 0.006 RESID 86 (D): CB 41.200 41.200 41.200 0.000 RESID 86 (D): H 8.377 8.377 8.274 0.103 RESID 87 (V): N 109.640 109.640 117.907 -8.267 RESID 87 (V): HA 4.473 4.473 4.114 0.359 RESID 87 (V): C 175.780 175.780 175.394 0.386 RESID 87 (V): CA 61.320 61.320 62.777 -1.457 RESID 87 (V): CB 34.170 34.170 33.450 0.720 RESID 87 (V): H 7.196 7.196 7.372 -0.176 RESID 88 (V): N 113.200 113.200 112.907 0.293 RESID 88 (V): HA 3.789 3.789 4.204 -0.415 RESID 88 (V): C 175.760 175.760 174.004 1.756 RESID 88 (V): CA 60.640 60.640 59.169 1.471 RESID 88 (V): CB 32.970 32.970 33.427 -0.457 RESID 88 (V): H 6.921 6.921 7.896 -0.975 RESID 89 (S): N 114.460 114.460 112.134 2.326 RESID 89 (S): HA 4.546 4.546 4.667 -0.121 RESID 89 (S): C 175.720 175.720 175.172 0.548 RESID 89 (S): CA 57.330 57.330 56.749 0.581 RESID 89 (S): CB 64.500 64.500 66.574 -2.074 RESID 89 (S): H 7.738 7.738 8.090 -0.352 RESID 90 (D): N 120.250 120.250 121.645 -1.395 RESID 90 (D): HA 4.361 4.361 4.405 -0.044 RESID 90 (D): C 176.630 176.630 177.721 -1.091 RESID 90 (D): CA 57.050 57.050 58.133 -1.083 RESID 90 (D): CB 40.540 40.540 40.599 -0.059 RESID 90 (D): H 8.687 8.687 8.873 -0.186 RESID 91 (D): N 116.800 116.800 118.156 -1.356 RESID 91 (D): HA 4.605 4.605 4.561 0.044 RESID 91 (D): C 177.610 177.610 177.617 -0.007 RESID 91 (D): CA 52.890 52.890 56.341 -3.451 RESID 91 (D): CB 40.230 40.230 40.868 -0.638 RESID 91 (D): H 8.250 8.250 8.096 0.154 RESID 92 (F): N 122.130 122.130 121.496 0.634 RESID 92 (F): HA 3.857 3.857 4.436 -0.579 RESID 92 (F): C 177.040 177.040 176.333 0.707 RESID 92 (F): CA 61.910 61.910 61.071 0.839 RESID 92 (F): CB 40.696 40.696 39.977 0.719 RESID 92 (F): H 7.564 7.564 7.857 -0.293 RESID 93 (W): N 113.980 113.980 120.519 -6.539 RESID 93 (W): HA 4.726 4.726 4.530 0.196 RESID 93 (W): C 176.420 176.420 178.552 -2.132 RESID 93 (W): CA 56.020 56.020 60.378 -4.358 RESID 93 (W): CB 29.990 29.990 28.980 1.010 RESID 93 (W): H 8.532 8.532 8.710 -0.178 RESID 94 (D): N 122.120 122.120 119.467 2.653 RESID 94 (D): HA 4.228 4.228 4.476 -0.248 RESID 94 (D): C 178.550 178.550 178.697 -0.147 RESID 94 (D): CA 59.120 59.120 57.933 1.187 RESID 94 (D): CB 39.140 39.140 40.615 -1.475 RESID 94 (D): H 7.904 7.904 8.848 -0.944 RESID 95 (T): N 111.200 111.200 112.430 -1.230 RESID 95 (T): HA 4.004 4.004 4.040 -0.036 RESID 95 (T): C 177.630 177.630 176.539 1.091 RESID 95 (T): CA 65.560 65.560 66.103 -0.543 RESID 95 (T): CB 68.230 68.230 68.815 -0.585 RESID 95 (T): H 8.559 8.559 7.646 0.913 RESID 96 (T): N 123.230 123.230 118.853 4.377 RESID 96 (T): HA 3.725 3.725 3.829 -0.104 RESID 96 (T): C 175.410 175.410 176.624 -1.214 RESID 96 (T): CA 68.286 68.286 66.992 1.294 RESID 96 (T): CB 68.200 68.200 68.474 -0.274 RESID 96 (T): H 7.991 7.991 7.462 0.529 RESID 97 (R): N 119.960 119.960 120.737 -0.777 RESID 97 (R): HA 3.829 3.829 4.007 -0.178 RESID 97 (R): C 178.320 178.320 178.702 -0.382 RESID 97 (R): CA 60.390 60.390 59.971 0.419 RESID 97 (R): CB 29.870 29.870 30.134 -0.264 RESID 97 (R): H 8.825 8.825 8.155 0.670 RESID 98 (N): N 115.680 115.680 118.409 -2.729 RESID 98 (N): HA 4.390 4.390 4.473 -0.083 RESID 98 (N): C 176.620 176.620 177.345 -0.725 RESID 98 (N): CA 56.050 56.050 56.760 -0.710 RESID 98 (N): CB 38.220 38.220 38.576 -0.356 RESID 98 (N): H 8.508 8.508 8.326 0.182 RESID 99 (A): N 120.830 120.830 122.649 -1.819 RESID 99 (A): HA 4.020 4.020 4.020 -0.000 RESID 99 (A): C 179.800 179.800 179.727 0.073 RESID 99 (A): CA 54.770 54.770 54.997 -0.227 RESID 99 (A): CB 18.110 18.110 18.562 -0.452 RESID 99 (A): H 7.447 7.447 7.980 -0.533 RESID 100 (I): N 116.240 116.240 119.174 -2.934 RESID 100 (I): HA 3.203 3.203 3.506 -0.303 RESID 100 (I): C 178.050 178.050 177.444 0.606 RESID 100 (I): CA 64.550 64.550 65.224 -0.673 RESID 100 (I): CB 37.640 37.640 37.546 0.094 RESID 100 (I): H 7.339 7.339 7.684 -0.345 RESID 101 (Q): N 118.750 118.750 120.075 -1.325 RESID 101 (Q): HA 3.917 3.917 3.756 0.161 RESID 101 (Q): C 177.870 177.870 178.655 -0.785 RESID 101 (Q): CA 59.200 59.200 59.502 -0.302 RESID 101 (Q): CB 28.860 28.860 28.931 -0.071 RESID 101 (Q): H 8.359 8.359 8.166 0.193 RESID 102 (L): N 117.790 117.790 118.063 -0.273 RESID 102 (L): HA 3.951 3.951 4.092 -0.141 RESID 102 (L): C 179.550 179.550 179.010 0.540 RESID 102 (L): CA 58.190 58.190 57.564 0.626 RESID 102 (L): CB 42.320 42.320 41.790 0.530 RESID 102 (L): H 8.119 8.119 8.337 -0.218 RESID 103 (Q): N 113.650 113.650 117.289 -3.639 RESID 103 (Q): HA 4.426 4.426 4.207 0.219 RESID 103 (Q): C 179.680 179.680 178.734 0.946 RESID 103 (Q): CA 56.550 56.550 57.953 -1.403 RESID 103 (Q): CB 27.480 27.480 29.080 -1.600 RESID 103 (Q): H 6.636 6.636 7.559 -0.923 RESID 104 (F): N 123.740 123.740 121.454 2.286 RESID 104 (F): HA 3.895 3.895 4.350 -0.455 RESID 104 (F): C 180.130 180.130 177.797 2.333 RESID 104 (F): CA 59.760 59.760 61.801 -2.041 RESID 104 (F): CB 36.620 36.620 39.020 -2.400 RESID 104 (F): H 9.161 9.161 8.912 0.249 RESID 105 (K): N 119.280 119.280 117.518 1.762 RESID 105 (K): HA 4.126 4.126 4.142 -0.016 RESID 105 (K): C 177.290 177.290 178.020 -0.730 RESID 105 (K): CA 58.913 58.913 58.658 0.255 RESID 105 (K): CB 31.920 31.920 32.275 -0.355 RESID 105 (K): H 8.519 8.519 8.397 0.122 RESID 106 (Q): N 114.530 114.530 115.795 -1.265 RESID 106 (Q): HA 4.415 4.415 4.300 0.115 RESID 106 (Q): C 175.450 175.450 176.760 -1.310 RESID 106 (Q): CA 54.850 54.850 56.338 -1.488 RESID 106 (Q): CB 30.010 30.010 30.044 -0.034 RESID 106 (Q): H 6.934 6.934 7.532 -0.598 RESID 107 (G): N 106.800 106.800 106.602 0.198 RESID 107 (G): C 173.140 173.140 173.947 -0.807 RESID 107 (G): CA 44.930 44.930 44.416 0.514 RESID 107 (G): H 7.722 7.722 8.089 -0.367 RESID 108 (N): N 120.230 120.230 120.687 -0.457 RESID 108 (N): HA 4.827 4.827 4.871 -0.044 RESID 108 (N): C 174.820 174.820 175.050 -0.230 RESID 108 (N): CA 50.520 50.520 49.866 0.654 RESID 108 (N): CB 37.090 37.090 36.833 0.257 RESID 108 (N): H 7.654 7.654 8.028 -0.374 RESID 109 (F): N 122.130 122.130 121.236 0.894 RESID 109 (F): HA 4.038 4.038 3.542 0.496 RESID 109 (F): C 177.270 177.270 177.549 -0.279 RESID 109 (F): CA 60.670 60.670 60.889 -0.219 RESID 109 (F): CB 38.220 38.220 37.946 0.274 RESID 109 (F): H 7.231 7.231 6.737 0.494 RESID 110 (K): N 118.670 118.670 119.349 -0.679 RESID 110 (K): HA 3.610 3.610 3.838 -0.228 RESID 110 (K): C 177.680 177.680 178.592 -0.912 RESID 110 (K): CA 60.050 60.050 60.145 -0.095 RESID 110 (K): CB 29.680 29.680 31.804 -2.124 RESID 110 (K): H 8.727 8.727 8.232 0.495 RESID 111 (Q): N 117.980 117.980 118.244 -0.264 RESID 111 (Q): HA 3.491 3.491 4.089 -0.598 RESID 111 (Q): C 177.640 177.640 178.299 -0.659 RESID 111 (Q): CA 57.530 57.530 58.780 -1.250 RESID 111 (Q): CB 28.460 28.460 28.325 0.136 RESID 111 (Q): H 8.442 8.442 7.823 0.619 RESID 112 (G): N 103.740 103.740 107.788 -4.048 RESID 112 (G): C 173.970 173.970 176.488 -2.518 RESID 112 (G): CA 48.730 48.730 47.253 1.477 RESID 112 (G): H 8.196 8.196 8.311 -0.115 RESID 113 (L): N 119.640 119.640 122.732 -3.092 RESID 113 (L): HA 3.868 3.868 4.079 -0.211 RESID 113 (L): C 177.480 177.480 178.890 -1.410 RESID 113 (L): CA 58.150 58.150 57.684 0.466 RESID 113 (L): CB 41.920 41.920 42.108 -0.189 RESID 113 (L): H 7.614 7.614 8.041 -0.427 RESID 114 (V): N 118.510 118.510 121.172 -2.662 RESID 114 (V): HA 3.269 3.269 3.463 -0.194 RESID 114 (V): C 177.330 177.330 177.935 -0.605 RESID 114 (V): CA 67.787 67.787 67.481 0.306 RESID 114 (V): CB 31.600 31.600 31.477 0.123 RESID 114 (V): H 8.284 8.284 8.535 -0.251 RESID 115 (D): N 119.440 119.440 119.222 0.218 RESID 115 (D): HA 4.261 4.261 4.353 -0.092 RESID 115 (D): C 179.840 179.840 178.892 0.948 RESID 115 (D): CA 56.950 56.950 57.402 -0.452 RESID 115 (D): CB 39.840 39.840 40.090 -0.250 RESID 115 (D): H 8.724 8.724 8.706 0.018 RESID 116 (G): N 107.280 107.280 108.249 -0.969 RESID 116 (G): C 174.130 174.130 176.312 -2.182 RESID 116 (G): CA 47.190 47.190 46.917 0.273 RESID 116 (G): H 8.370 8.370 8.025 0.345 RESID 117 (I): N 123.350 123.350 122.936 0.414 RESID 117 (I): HA 3.307 3.307 3.555 -0.248 RESID 117 (I): C 176.750 176.750 177.649 -0.899 RESID 117 (I): CA 66.168 66.168 65.670 0.498 RESID 117 (I): CB 37.760 37.760 37.893 -0.133 RESID 117 (I): H 8.573 8.573 8.180 0.393 RESID 118 (E): N 119.220 119.220 120.002 -0.782 RESID 118 (E): HA 4.003 4.003 3.853 0.150 RESID 118 (E): C 180.600 180.600 179.184 1.416 RESID 118 (E): CA 59.472 59.472 60.086 -0.614 RESID 118 (E): CB 29.310 29.310 29.379 -0.069 RESID 118 (E): H 7.998 7.998 8.384 -0.386 RESID 119 (K): N 118.270 118.270 119.137 -0.867 RESID 119 (K): HA 3.897 3.897 4.020 -0.123 RESID 119 (K): C 179.040 179.040 178.918 0.122 RESID 119 (K): CA 58.090 58.090 59.121 -1.031 RESID 119 (K): CB 31.340 31.340 32.273 -0.933 RESID 119 (K): H 7.846 7.846 8.155 -0.309 RESID 120 (A): N 125.280 125.280 122.774 2.506 RESID 120 (A): HA 4.195 4.195 3.934 0.261 RESID 120 (A): C 180.230 180.230 179.415 0.815 RESID 120 (A): CA 55.040 55.040 55.042 -0.002 RESID 120 (A): CB 17.380 17.380 18.315 -0.935 RESID 120 (A): H 9.092 9.092 7.873 1.219 RESID 121 (G): N 104.130 104.130 106.987 -2.857 RESID 121 (G): C 174.930 174.930 176.453 -1.523 RESID 121 (G): CA 47.590 47.590 47.316 0.274 RESID 121 (G): H 8.606 8.606 8.606 -0.000 RESID 122 (M): N 117.000 117.000 120.461 -3.461 RESID 122 (M): HA 4.183 4.183 4.222 -0.039 RESID 122 (M): C 178.500 178.500 178.510 -0.010 RESID 122 (M): CA 57.470 57.470 57.025 0.445 RESID 122 (M): CB 32.200 32.200 31.628 0.572 RESID 122 (M): H 7.284 7.284 8.130 -0.846 RESID 123 (A): N 124.060 124.060 121.696 2.364 RESID 123 (A): HA 4.076 4.076 4.288 -0.212 RESID 123 (A): C 180.880 180.880 180.725 0.155 RESID 123 (A): CA 54.760 54.760 54.625 0.135 RESID 123 (A): CB 17.590 17.590 18.440 -0.850 RESID 123 (A): H 8.308 8.308 7.688 0.620 RESID 124 (L): N 117.060 117.060 120.672 -3.612 RESID 124 (L): HA 4.270 4.270 4.268 0.002 RESID 124 (L): C 179.170 179.170 179.039 0.131 RESID 124 (L): CA 57.840 57.840 58.040 -0.200 RESID 124 (L): CB 42.920 42.920 41.880 1.040 RESID 124 (L): H 8.871 8.871 8.838 0.033 RESID 125 (A): N 120.950 120.950 120.370 0.580 RESID 125 (A): HA 3.956 3.956 4.437 -0.481 RESID 125 (A): C 177.740 177.740 179.177 -1.437 RESID 125 (A): CA 55.220 55.220 54.660 0.561 RESID 125 (A): CB 19.180 19.180 18.363 0.817 RESID 125 (A): H 7.829 7.829 8.551 -0.722 RESID 126 (K): N 113.320 113.320 118.358 -5.038 RESID 126 (K): HA 3.798 3.798 4.037 -0.239 RESID 126 (K): C 176.550 176.550 178.073 -1.523 RESID 126 (K): CA 58.490 58.490 58.780 -0.290 RESID 126 (K): CB 32.620 32.620 32.530 0.090 RESID 126 (K): H 6.971 6.971 7.636 -0.665 RESID 127 (Y): N 113.850 113.850 115.966 -2.116 RESID 127 (Y): HA 4.067 4.067 4.180 -0.113 RESID 127 (Y): C 174.390 174.390 176.348 -1.958 RESID 127 (Y): CA 58.770 58.770 59.977 -1.207 RESID 127 (Y): CB 41.930 41.930 39.278 2.652 RESID 127 (Y): H 6.817 6.817 7.622 -0.805 RESID 128 (F): N 116.130 116.130 116.939 -0.809 RESID 128 (F): HA 4.907 4.907 5.077 -0.170 RESID 128 (F): C 172.450 172.450 173.966 -1.516 RESID 128 (F): CA 55.003 55.003 54.430 0.573 RESID 128 (F): CB 38.550 38.550 38.867 -0.318 RESID 128 (F): H 8.688 8.688 8.477 0.211 RESID 129 (P): HA 4.680 4.680 4.636 0.044 RESID 129 (P): C 175.720 175.720 176.767 -1.047 RESID 129 (P): CA 63.382 63.382 62.694 0.688 RESID 129 (P): CB 31.810 31.810 32.401 -0.592 RESID 130 (W): N 123.170 123.170 126.045 -2.875 RESID 130 (W): HA 4.031 4.031 4.510 -0.479 RESID 130 (W): C 175.310 175.310 175.152 0.158 RESID 130 (W): CA 59.510 59.510 58.644 0.866 RESID 130 (W): CB 29.300 29.300 30.425 -1.125 RESID 130 (W): H 7.910 7.910 8.497 -0.587 RESID 131 (K): N 127.060 127.060 125.314 1.746 RESID 131 (K): HA 4.260 4.260 4.301 -0.041 RESID 131 (K): C 174.450 174.450 176.111 -1.661 RESID 131 (K): CA 53.240 53.240 54.264 -1.024 RESID 131 (K): CB 35.250 35.250 34.440 0.810 RESID 131 (K): H 8.097 8.097 7.461 0.636 RESID 132 (K): N 116.250 116.250 121.846 -5.596 RESID 132 (K): HA 3.398 3.398 3.319 0.079 RESID 132 (K): C 176.550 176.550 176.454 0.096 RESID 132 (K): CA 58.140 58.140 58.109 0.031 RESID 132 (K): CB 31.880 31.880 32.102 -0.222 RESID 132 (K): H 7.761 7.761 8.661 -0.900 RESID 133 (D): N 116.600 116.600 116.082 0.518 RESID 133 (D): HA 4.351 4.351 4.545 -0.194 RESID 133 (D): C 175.320 175.320 175.842 -0.522 RESID 133 (D): CA 52.520 52.520 53.294 -0.774 RESID 133 (D): CB 38.720 38.720 40.107 -1.387 RESID 133 (D): H 7.633 7.633 7.717 -0.084 RESID 134 (D): N 119.140 119.140 121.581 -2.441 RESID 134 (D): HA 3.989 3.989 4.339 -0.350 RESID 134 (D): C 175.500 175.500 175.123 0.377 RESID 134 (D): CA 56.410 56.410 55.250 1.160 RESID 134 (D): CB 42.740 42.740 41.326 1.414 RESID 134 (D): H 7.251 7.251 7.412 -0.161 RESID 135 (I): N 123.230 123.230 119.317 3.913 RESID 135 (I): HA 4.301 4.301 4.446 -0.145 RESID 135 (I): C 176.300 176.300 174.857 1.443 RESID 135 (I): CA 58.640 58.640 58.932 -0.292 RESID 135 (I): CB 40.800 40.800 41.050 -0.250 RESID 135 (I): H 8.351 8.351 7.956 0.395 RESID 136 (D): N 131.670 131.670 124.648 7.022 RESID 136 (D): HA 5.640 5.640 4.933 0.707 RESID 136 (D): C 176.150 176.150 175.851 0.299 RESID 136 (D): CA 52.560 52.560 52.912 -0.352 RESID 136 (D): CB 38.180 38.180 40.675 -2.495 RESID 136 (D): H 9.036 9.036 8.442 0.594 RESID 137 (E): N 125.270 125.270 123.099 2.171 RESID 137 (E): HA 3.735 3.735 4.184 -0.449 RESID 137 (E): C 176.110 176.110 175.558 0.552 RESID 137 (E): CA 59.490 59.490 57.818 1.672 RESID 137 (E): CB 32.880 32.880 30.499 2.381 RESID 137 (E): H 8.435 8.435 9.442 -1.007 RESID 138 (L): N 117.210 117.210 120.012 -2.802 RESID 138 (L): HA 4.960 4.960 4.693 0.267 RESID 138 (L): C 173.560 173.560 174.654 -1.094 RESID 138 (L): CA 50.310 50.310 51.848 -1.538 RESID 138 (L): CB 41.350 41.350 44.022 -2.672 RESID 138 (L): H 8.308 8.308 7.938 0.370 RESID 139 (P): HA 4.335 4.335 4.598 -0.263 RESID 139 (P): C 177.700 177.700 176.537 1.163 RESID 139 (P): CA 62.550 62.550 62.240 0.310 RESID 139 (P): CB 32.520 32.520 33.269 -0.749 RESID 140 (N): N 120.930 120.930 117.140 3.790 RESID 140 (N): HA 4.730 4.730 4.620 0.110 RESID 140 (N): C 174.460 174.460 175.339 -0.879 RESID 140 (N): CA 52.790 52.790 53.651 -0.861 RESID 140 (N): CB 38.520 38.520 38.716 -0.196 RESID 140 (N): H 9.213 9.213 8.609 0.604 RESID 141 (T): N 107.730 107.730 112.163 -4.433 RESID 141 (T): HA 3.853 3.853 4.306 -0.453 RESID 141 (T): C 176.410 176.410 174.560 1.850 RESID 141 (T): CA 61.560 61.560 61.622 -0.062 RESID 141 (T): CB 69.450 69.450 69.932 -0.482 RESID 141 (T): H 7.003 7.003 7.444 -0.441 RESID 142 (I): N 129.530 129.530 120.928 8.602 RESID 142 (I): HA 3.976 3.976 4.027 -0.051 RESID 142 (I): C 176.020 176.020 175.977 0.043 RESID 142 (I): CA 62.150 62.150 61.250 0.900 RESID 142 (I): CB 37.890 37.890 38.546 -0.656 RESID 142 (I): H 9.030 9.030 8.171 0.859 RESID 143 (S): N 124.630 124.630 122.168 2.462 RESID 143 (S): HA 4.481 4.481 4.726 -0.245 RESID 143 (S): C 172.920 172.920 172.481 0.439 RESID 143 (S): CA 57.120 57.120 57.115 0.005 RESID 143 (S): CB 60.710 60.710 64.848 -4.138 RESID 143 (S): H 8.709 8.709 8.442 0.267 RESID 144 (K): N 126.170 126.170 122.812 3.358 RESID 144 (K): HA 4.954 4.954 4.837 0.117 RESID 144 (K): C 175.910 175.910 175.573 0.337 RESID 144 (K): CA 54.580 54.580 54.715 -0.135 RESID 144 (K): CB 35.170 35.170 36.804 -1.634 RESID 144 (K): H 8.043 8.043 8.248 -0.205 N HA C CA CB H RESID 4 (I): 3.517 0.092 -1.692 -3.748 0.341 0.484 RESID 5 (E): 5.296 -0.112 -2.045 -1.566 0.124 0.091 RESID 6 (E): 1.135 -0.009 -1.200 -2.782 0.113 -0.157 RESID 7 (F): 2.006 -0.245 -0.175 -0.244 -0.804 0.328 RESID 8 (L): -0.212 -0.001 0.893 0.074 -0.054 0.319 RESID 9 (T): -0.310 0.021 -0.197 -0.036 0.175 0.081 RESID 10 (A): -0.116 -0.026 1.036 0.435 -0.496 0.141 RESID 11 (E): -0.788 -0.085 0.689 0.124 -0.294 0.038 RESID 12 (E): 2.328 -0.298 -0.821 0.189 0.947 0.221 RESID 13 (E): -1.563 -0.364 -0.578 1.126 -0.413 -0.122 RESID 14 (K): -1.830 -0.098 -1.180 -0.087 -0.183 -0.230 RESID 15 (A): -2.271 0.020 0.756 -0.305 -0.473 -0.094 RESID 16 (I): 0.957 -0.223 -1.093 0.885 -0.829 0.047 RESID 17 (V): 0.326 -0.087 0.668 0.627 -0.152 -0.242 RESID 18 (D): -0.030 -0.195 0.015 -0.066 -1.418 0.728 RESID 19 (A): -0.155 0.194 1.033 -0.111 -0.680 0.122 RESID 20 (I): 4.311 -0.377 -1.257 3.024 1.530 0.437 RESID 21 (R): 0.367 -0.088 1.147 -0.635 -1.045 0.488 RESID 22 (D): 1.965 -0.301 1.626 1.160 -1.035 0.304 RESID 23 (A): 2.048 0.130 2.056 0.631 0.126 0.878 RESID 24 (E): -0.117 -0.118 -0.128 1.556 -0.040 0.360 RESID 25 (K): -0.954 -0.541 0.172 0.178 -0.670 -0.155 RESID 26 (N): -2.122 -0.084 -0.020 -0.705 -1.008 -0.280 RESID 27 (T): -0.109 0.333 -2.286 -2.690 -0.169 0.014 RESID 28 (S): 0.756 -0.182 2.102 1.119 0.968 -1.111 RESID 29 (G): 1.662 ----- -1.919 -0.269 ----- 1.338 RESID 30 (E): -3.021 0.041 -1.088 -1.183 3.215 -1.581 RESID 31 (I): -3.366 0.843 1.073 -0.821 3.489 -0.729 RESID 32 (R): -4.486 0.173 -0.139 1.218 -0.394 0.102 RESID 33 (V): -1.327 0.308 0.381 -0.228 0.113 -0.200 RESID 34 (H): -2.243 0.503 -0.150 0.114 3.979 -0.626 RESID 35 (L): -3.611 0.103 0.435 -1.633 -0.024 -0.419 RESID 36 (E): -8.317 0.014 -1.084 -0.663 -1.701 -0.454 RESID 37 (K): 1.124 -0.454 -1.326 2.340 -0.155 0.522 RESID 38 (T): -3.694 -0.184 -1.386 -0.804 -0.432 -0.373 RESID 39 (S): -6.925 -0.089 0.267 -0.565 0.030 -0.464 RESID 40 (E): 1.828 -0.225 0.298 0.725 0.066 0.069 RESID 41 (I): -0.302 0.054 0.827 0.902 -0.553 0.071 RESID 42 (D): 0.760 -0.420 -0.103 0.606 1.393 -0.253 RESID 43 (V): 0.100 0.029 -1.267 0.093 -0.711 -0.267 RESID 44 (F): 1.854 -0.142 0.896 0.517 0.039 -0.041 RESID 45 (D): 0.675 0.018 -0.420 -1.016 -2.108 -1.084 RESID 46 (R): -0.773 -0.066 -1.321 -2.171 -1.506 0.161 RESID 47 (A): -0.517 -0.821 -1.649 0.230 -0.438 -0.128 RESID 48 (M): -2.644 -0.964 0.108 -0.084 0.712 -0.618 RESID 49 (D): 0.780 0.027 -0.108 -0.342 -0.493 -0.487 RESID 50 (V): 1.717 -0.407 -1.210 0.520 -1.241 0.306 RESID 51 (F): -0.655 -0.500 -0.194 0.151 0.092 -0.334 RESID 52 (H): -3.544 -0.503 1.391 0.971 -1.684 -0.607 RESID 53 (N): 6.418 -0.160 -0.031 0.344 -0.609 0.804 RESID 54 (L): -0.963 -0.066 -0.405 -0.801 0.761 0.283 RESID 55 (K): 1.435 0.016 0.461 -0.484 -1.611 0.422 RESID 56 (M): -2.130 -0.414 -2.873 -1.867 -3.388 -0.394 RESID 57 (D): -4.915 -0.391 -0.924 -3.136 -1.242 0.494 RESID 58 (N): 1.001 0.249 -0.089 -1.204 -0.735 -0.547 RESID 59 (T): -3.130 -0.534 0.771 0.071 -1.332 -0.164 RESID 60 (K): -0.397 -0.174 2.229 0.618 -0.028 0.887 RESID 61 (L): -2.167 -0.027 0.010 -0.982 -1.672 0.794 RESID 62 (Q): 0.672 -0.184 0.419 -0.222 0.631 -0.060 RESID 63 (N): -0.864 -0.573 -0.912 -2.192 -5.614 0.266 RESID 64 (G): -2.633 ----- -0.315 -0.818 ----- -0.028 RESID 65 (V): -4.933 0.225 -1.802 -1.032 1.304 -0.113 RESID 66 (L): -1.167 -0.135 0.096 -1.653 1.545 -0.164 RESID 67 (I): -2.334 -0.223 -1.680 0.446 -0.574 0.072 RESID 68 (Y): -0.931 -0.384 0.006 -0.586 1.027 0.114 RESID 69 (V): -1.310 -0.372 -1.326 0.427 -1.098 -0.309 RESID 70 (A): 0.048 -0.536 -0.367 -0.900 -1.823 -0.965 RESID 71 (V): 1.614 -0.867 1.875 0.931 0.409 -0.281 RESID 72 (E): -2.249 -0.276 -0.378 0.628 -0.914 0.856 RESID 73 (D): -2.373 -0.186 -0.769 -0.210 0.154 -1.205 RESID 74 (K): -2.010 -0.559 -0.348 -0.314 -1.892 -0.081 RESID 75 (T): -4.695 0.063 -0.989 -0.689 0.623 0.169 RESID 76 (F): -7.911 0.532 -0.713 -0.630 1.998 -0.158 RESID 77 (V): -1.615 -0.521 -1.492 0.247 1.138 0.272 RESID 78 (I): -0.130 -0.523 -1.269 0.138 -1.972 -0.363 RESID 79 (Y): 0.716 -0.676 -1.187 0.258 -1.738 0.095 RESID 80 (G): 1.034 ----- -1.628 -0.781 ----- -0.088 RESID 81 (D): -5.167 -0.164 -0.847 -2.798 -1.259 -0.984 RESID 82 (K): -1.179 -0.184 -2.465 -0.554 1.250 0.442 RESID 83 (G): -1.205 ----- 0.605 -0.479 ----- 0.259 RESID 84 (I): -5.434 -0.023 -0.433 -1.458 0.758 -0.463 RESID 85 (N): -0.815 -0.165 -0.465 -0.083 -0.420 -0.421 RESID 86 (D): -2.792 -0.172 -0.151 0.006 0.000 0.103 RESID 87 (V): -8.267 0.359 0.386 -1.457 0.720 -0.176 RESID 88 (V): 0.293 -0.415 1.756 1.471 -0.457 -0.975 RESID 89 (S): 2.326 -0.121 0.548 0.581 -2.074 -0.352 RESID 90 (D): -1.395 -0.044 -1.091 -1.083 -0.059 -0.186 RESID 91 (D): -1.356 0.044 -0.007 -3.451 -0.638 0.154 RESID 92 (F): 0.634 -0.579 0.707 0.839 0.719 -0.293 RESID 93 (W): -6.539 0.196 -2.132 -4.358 1.010 -0.178 RESID 94 (D): 2.653 -0.248 -0.147 1.187 -1.475 -0.944 RESID 95 (T): -1.230 -0.036 1.091 -0.543 -0.585 0.913 RESID 96 (T): 4.377 -0.104 -1.214 1.294 -0.274 0.529 RESID 97 (R): -0.777 -0.178 -0.382 0.419 -0.264 0.670 RESID 98 (N): -2.729 -0.083 -0.725 -0.710 -0.356 0.182 RESID 99 (A): -1.819 -0.000 0.073 -0.227 -0.452 -0.533 RESID 100 (I): -2.934 -0.303 0.606 -0.673 0.094 -0.345 RESID 101 (Q): -1.325 0.161 -0.785 -0.302 -0.071 0.193 RESID 102 (L): -0.273 -0.141 0.540 0.626 0.530 -0.218 RESID 103 (Q): -3.639 0.219 0.946 -1.403 -1.600 -0.923 RESID 104 (F): 2.286 -0.455 2.333 -2.041 -2.400 0.249 RESID 105 (K): 1.762 -0.016 -0.730 0.255 -0.355 0.122 RESID 106 (Q): -1.265 0.115 -1.310 -1.488 -0.034 -0.598 RESID 107 (G): 0.198 ----- -0.807 0.514 ----- -0.367 RESID 108 (N): -0.457 -0.044 -0.230 0.654 0.257 -0.374 RESID 109 (F): 0.894 0.496 -0.279 -0.219 0.274 0.494 RESID 110 (K): -0.679 -0.228 -0.912 -0.095 -2.124 0.495 RESID 111 (Q): -0.264 -0.598 -0.659 -1.250 0.136 0.619 RESID 112 (G): -4.048 ----- -2.518 1.477 ----- -0.115 RESID 113 (L): -3.092 -0.211 -1.410 0.466 -0.189 -0.427 RESID 114 (V): -2.662 -0.194 -0.605 0.306 0.123 -0.251 RESID 115 (D): 0.218 -0.092 0.948 -0.452 -0.250 0.018 RESID 116 (G): -0.969 ----- -2.182 0.273 ----- 0.345 RESID 117 (I): 0.414 -0.248 -0.899 0.498 -0.133 0.393 RESID 118 (E): -0.782 0.150 1.416 -0.614 -0.069 -0.386 RESID 119 (K): -0.867 -0.123 0.122 -1.031 -0.933 -0.309 RESID 120 (A): 2.506 0.261 0.815 -0.002 -0.935 1.219 RESID 121 (G): -2.857 ----- -1.523 0.274 ----- -0.000 RESID 122 (M): -3.461 -0.039 -0.010 0.445 0.572 -0.846 RESID 123 (A): 2.364 -0.212 0.155 0.135 -0.850 0.620 RESID 124 (L): -3.612 0.002 0.131 -0.200 1.040 0.033 RESID 125 (A): 0.580 -0.481 -1.437 0.561 0.817 -0.722 RESID 126 (K): -5.038 -0.239 -1.523 -0.290 0.090 -0.665 RESID 127 (Y): -2.116 -0.113 -1.958 -1.207 2.652 -0.805 RESID 128 (F): -0.809 -0.170 -1.516 0.573 -0.318 0.211 RESID 129 (P): ----- 0.044 -1.047 0.688 -0.592 ----- RESID 130 (W): -2.875 -0.479 0.158 0.866 -1.125 -0.587 RESID 131 (K): 1.746 -0.041 -1.661 -1.024 0.810 0.636 RESID 132 (K): -5.596 0.079 0.096 0.031 -0.222 -0.900 RESID 133 (D): 0.518 -0.194 -0.522 -0.774 -1.387 -0.084 RESID 134 (D): -2.441 -0.350 0.377 1.160 1.414 -0.161 RESID 135 (I): 3.913 -0.145 1.443 -0.292 -0.250 0.395 RESID 136 (D): 7.022 0.707 0.299 -0.352 -2.495 0.594 RESID 137 (E): 2.171 -0.449 0.552 1.672 2.381 -1.007 RESID 138 (L): -2.802 0.267 -1.094 -1.538 -2.672 0.370 RESID 139 (P): ----- -0.263 1.163 0.310 -0.749 ----- RESID 140 (N): 3.790 0.110 -0.879 -0.861 -0.196 0.604 RESID 141 (T): -4.433 -0.453 1.850 -0.062 -0.482 -0.441 RESID 142 (I): 8.602 -0.051 0.043 0.900 -0.656 0.859 RESID 143 (S): 2.462 -0.245 0.439 0.005 -4.138 0.267 RESID 144 (K): 3.358 0.117 0.337 -0.135 -1.634 -0.205 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 139 Average Difference: 0.729 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 150 Average Difference: 0.133 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 142 Average Difference: 0.284 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 142 Average Difference: 0.251 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 134 Average Difference: 0.293 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 139 Average Difference: 0.051 +/- 0.519 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.284 0.033 RESID 3 (K): C 176.840 176.840 175.316 1.524 RESID 3 (K): CA 56.180 56.180 56.861 -0.681 RESID 3 (K): CB 33.030 33.030 33.018 0.012 RESID 4 (I): N 122.990 122.990 113.844 9.146 RESID 4 (I): HA 3.919 3.919 4.522 -0.604 RESID 4 (I): C 176.120 176.120 174.795 1.325 RESID 4 (I): CA 61.530 61.530 61.010 0.520 RESID 4 (I): CB 38.040 38.040 39.780 -1.740 RESID 4 (I): H 8.391 8.391 7.952 0.439 RESID 5 (E): N 123.430 123.430 128.331 -4.901 RESID 5 (E): HA 4.116 4.116 4.275 -0.159 RESID 5 (E): C 175.830 175.830 176.275 -0.445 RESID 5 (E): CA 56.900 56.900 56.478 0.422 RESID 5 (E): CB 29.350 29.350 27.742 1.608 RESID 5 (E): H 8.508 8.508 8.774 -0.266 RESID 6 (E): N 119.490 119.490 115.808 3.682 RESID 6 (E): HA 4.128 4.128 3.959 0.169 RESID 6 (E): C 176.270 176.270 176.140 0.130 RESID 6 (E): CA 55.700 55.700 58.291 -2.591 RESID 6 (E): CB 30.190 30.190 27.840 2.350 RESID 6 (E): H 7.843 7.843 8.162 -0.319 RESID 7 (F): N 121.090 121.090 119.089 2.001 RESID 7 (F): HA 4.284 4.284 4.234 0.050 RESID 7 (F): C 174.810 174.810 174.957 -0.147 RESID 7 (F): CA 59.660 59.660 59.969 -0.309 RESID 7 (F): CB 39.990 39.990 39.472 0.518 RESID 7 (F): H 8.092 8.092 8.194 -0.102 RESID 8 (L): N 116.700 116.700 117.342 -0.642 RESID 8 (L): HA 4.792 4.792 4.725 0.067 RESID 8 (L): C 176.940 176.940 176.331 0.609 RESID 8 (L): CA 52.730 52.730 52.480 0.250 RESID 8 (L): CB 45.650 45.650 45.156 0.494 RESID 8 (L): H 7.721 7.721 7.672 0.049 RESID 9 (T): N 113.700 113.700 115.735 -2.035 RESID 9 (T): HA 4.397 4.397 4.411 -0.014 RESID 9 (T): C 175.410 175.410 176.025 -0.615 RESID 9 (T): CA 60.650 60.650 60.718 -0.068 RESID 9 (T): CB 70.800 70.800 71.503 -0.703 RESID 9 (T): H 9.224 9.224 8.857 0.367 RESID 10 (A): N 123.350 123.350 127.072 -3.722 RESID 10 (A): HA 4.036 4.036 4.029 0.007 RESID 10 (A): C 181.050 181.050 179.519 1.531 RESID 10 (A): CA 55.500 55.500 55.408 0.092 RESID 10 (A): CB 17.914 17.914 18.507 -0.593 RESID 10 (A): H 8.881 8.881 8.806 0.075 RESID 11 (E): N 117.680 117.680 118.427 -0.747 RESID 11 (E): HA 3.949 3.949 3.987 -0.038 RESID 11 (E): C 179.500 179.500 178.694 0.806 RESID 11 (E): CA 59.490 59.490 59.541 -0.051 RESID 11 (E): CB 29.120 29.120 29.392 -0.272 RESID 11 (E): H 8.460 8.460 8.538 -0.078 RESID 12 (E): N 121.860 121.860 119.456 2.404 RESID 12 (E): HA 3.818 3.818 4.000 -0.182 RESID 12 (E): C 178.130 178.130 179.180 -1.050 RESID 12 (E): CA 59.210 59.210 59.258 -0.048 RESID 12 (E): CB 30.800 30.800 29.541 1.259 RESID 12 (E): H 7.698 7.698 7.712 -0.014 RESID 13 (E): N 118.170 118.170 119.103 -0.933 RESID 13 (E): HA 3.640 3.640 4.050 -0.410 RESID 13 (E): C 178.070 178.070 178.746 -0.676 RESID 13 (E): CA 60.539 60.539 59.208 1.331 RESID 13 (E): CB 29.130 29.130 29.559 -0.429 RESID 13 (E): H 8.493 8.493 8.309 0.184 RESID 14 (K): N 117.980 117.980 120.335 -2.355 RESID 14 (K): HA 3.887 3.887 4.026 -0.139 RESID 14 (K): C 177.420 177.420 178.759 -1.339 RESID 14 (K): CA 59.350 59.350 59.331 0.019 RESID 14 (K): CB 32.200 32.200 32.434 -0.234 RESID 14 (K): H 7.650 7.650 8.070 -0.420 RESID 15 (A): N 119.210 119.210 121.316 -2.106 RESID 15 (A): HA 4.098 4.098 4.075 0.023 RESID 15 (A): C 180.550 180.550 179.549 1.001 RESID 15 (A): CA 54.600 54.600 55.068 -0.468 RESID 15 (A): CB 17.790 17.790 18.450 -0.660 RESID 15 (A): H 7.362 7.362 7.886 -0.524 RESID 16 (I): N 119.990 119.990 119.124 0.866 RESID 16 (I): HA 3.493 3.493 3.715 -0.222 RESID 16 (I): C 176.510 176.510 177.503 -0.993 RESID 16 (I): CA 65.072 65.072 64.099 0.973 RESID 16 (I): CB 37.580 37.580 38.413 -0.833 RESID 16 (I): H 7.592 7.592 7.449 0.143 RESID 17 (V): N 121.520 121.520 121.183 0.337 RESID 17 (V): HA 3.504 3.504 3.578 -0.074 RESID 17 (V): C 178.620 178.620 178.011 0.609 RESID 17 (V): CA 67.324 67.324 66.662 0.662 RESID 17 (V): CB 31.350 31.350 31.499 -0.149 RESID 17 (V): H 8.155 8.155 8.139 0.016 RESID 18 (D): N 120.000 120.000 119.579 0.421 RESID 18 (D): HA 4.223 4.223 4.301 -0.078 RESID 18 (D): C 177.980 177.980 177.730 0.250 RESID 18 (D): CA 57.050 57.050 57.273 -0.223 RESID 18 (D): CB 39.410 39.410 40.836 -1.426 RESID 18 (D): H 8.605 8.605 7.837 0.768 RESID 19 (A): N 122.620 122.620 122.933 -0.313 RESID 19 (A): HA 4.194 4.194 4.067 0.127 RESID 19 (A): C 180.720 180.720 179.761 0.959 RESID 19 (A): CA 54.970 54.970 55.005 -0.035 RESID 19 (A): CB 17.850 17.850 18.578 -0.728 RESID 19 (A): H 7.702 7.702 7.329 0.373 RESID 20 (I): N 122.620 122.620 118.429 4.191 RESID 20 (I): HA 3.309 3.309 3.575 -0.266 RESID 20 (I): C 176.740 176.740 178.104 -1.364 RESID 20 (I): CA 66.830 66.830 65.509 1.321 RESID 20 (I): CB 38.140 38.140 37.679 0.461 RESID 20 (I): H 8.234 8.234 7.847 0.387 RESID 21 (R): N 119.660 119.660 119.438 0.222 RESID 21 (R): HA 3.899 3.899 4.006 -0.107 RESID 21 (R): C 179.540 179.540 178.582 0.958 RESID 21 (R): CA 58.990 58.990 59.797 -0.807 RESID 21 (R): CB 29.020 29.020 30.061 -1.040 RESID 21 (R): H 8.212 8.212 7.534 0.678 RESID 22 (D): N 118.640 118.640 118.906 -0.266 RESID 22 (D): HA 4.239 4.239 4.508 -0.269 RESID 22 (D): C 179.190 179.190 178.089 1.101 RESID 22 (D): CA 57.270 57.270 56.667 0.603 RESID 22 (D): CB 39.770 39.770 40.633 -0.863 RESID 22 (D): H 8.137 8.137 7.887 0.250 RESID 23 (A): N 126.120 126.120 122.729 3.391 RESID 23 (A): HA 4.207 4.207 4.057 0.150 RESID 23 (A): C 181.060 181.060 179.281 1.779 RESID 23 (A): CA 55.430 55.430 54.978 0.452 RESID 23 (A): CB 18.690 18.690 18.559 0.131 RESID 23 (A): H 8.500 8.500 7.818 0.682 RESID 24 (E): N 115.460 115.460 117.817 -2.357 RESID 24 (E): HA 4.213 4.213 4.181 0.032 RESID 24 (E): C 176.390 176.390 177.346 -0.956 RESID 24 (E): CA 58.180 58.180 58.446 -0.266 RESID 24 (E): CB 28.200 28.200 29.576 -1.376 RESID 24 (E): H 8.451 8.451 7.976 0.475 RESID 25 (K): N 115.790 115.790 116.413 -0.623 RESID 25 (K): HA 3.739 3.739 4.192 -0.453 RESID 25 (K): C 176.020 176.020 176.315 -0.295 RESID 25 (K): CA 56.220 56.220 57.075 -0.855 RESID 25 (K): CB 32.070 32.070 32.289 -0.220 RESID 25 (K): H 7.083 7.083 7.296 -0.213 RESID 26 (N): N 115.060 115.060 116.534 -1.474 RESID 26 (N): HA 4.749 4.749 4.801 -0.052 RESID 26 (N): C 174.280 174.280 174.273 0.007 RESID 26 (N): CA 53.050 53.050 53.597 -0.547 RESID 26 (N): CB 40.410 40.410 41.542 -1.132 RESID 26 (N): H 7.931 7.931 8.066 -0.135 RESID 27 (T): N 113.430 113.430 113.026 0.404 RESID 27 (T): HA 5.507 5.507 5.111 0.396 RESID 27 (T): C 170.850 170.850 172.995 -2.145 RESID 27 (T): CA 57.130 57.130 60.197 -3.067 RESID 27 (T): CB 70.200 70.200 70.382 -0.182 RESID 27 (T): H 7.619 7.619 7.651 -0.032 RESID 28 (S): N 119.450 119.450 118.951 0.499 RESID 28 (S): HA 4.773 4.773 4.875 -0.102 RESID 28 (S): C 176.330 176.330 173.206 3.124 RESID 28 (S): CA 58.913 58.913 57.807 1.106 RESID 28 (S): CB 64.360 64.360 64.193 0.167 RESID 28 (S): H 7.706 7.706 8.423 -0.717 RESID 29 (G): N 111.350 111.350 107.981 3.369 RESID 29 (G): C 171.210 171.210 173.274 -2.064 RESID 29 (G): CA 44.643 44.643 44.067 0.576 RESID 29 (G): H 9.011 9.011 7.707 1.304 RESID 30 (E): N 120.620 120.620 121.372 -0.752 RESID 30 (E): HA 4.867 4.867 4.625 0.242 RESID 30 (E): C 174.500 174.500 175.608 -1.108 RESID 30 (E): CA 54.320 54.320 55.853 -1.533 RESID 30 (E): CB 34.030 34.030 31.562 2.467 RESID 30 (E): H 6.897 6.897 8.530 -1.633 RESID 31 (I): N 121.650 121.650 124.155 -2.505 RESID 31 (I): HA 5.171 5.171 4.672 0.499 RESID 31 (I): C 175.550 175.550 174.562 0.988 RESID 31 (I): CA 59.740 59.740 60.507 -0.766 RESID 31 (I): CB 42.520 42.520 40.269 2.251 RESID 31 (I): H 8.546 8.546 8.774 -0.228 RESID 32 (R): N 121.690 121.690 125.243 -3.553 RESID 32 (R): HA 4.951 4.951 4.830 0.121 RESID 32 (R): C 173.740 173.740 173.527 0.213 RESID 32 (R): CA 55.220 55.220 54.751 0.469 RESID 32 (R): CB 34.720 34.720 35.267 -0.547 RESID 32 (R): H 8.751 8.751 8.863 -0.112 RESID 33 (V): N 120.770 120.770 122.404 -1.634 RESID 33 (V): HA 4.972 4.972 4.545 0.427 RESID 33 (V): C 173.790 173.790 173.228 0.562 RESID 33 (V): CA 59.700 59.700 60.052 -0.352 RESID 33 (V): CB 34.820 34.820 34.721 0.098 RESID 33 (V): H 8.617 8.617 8.864 -0.247 RESID 34 (H): N 125.000 125.000 127.556 -2.556 RESID 34 (H): HA 5.743 5.743 5.338 0.405 RESID 34 (H): C 172.790 172.790 172.755 0.035 RESID 34 (H): CA 54.370 54.370 54.026 0.344 RESID 34 (H): CB 36.840 36.840 33.420 3.420 RESID 34 (H): H 8.552 8.552 9.182 -0.630 RESID 35 (L): N 124.400 124.400 128.004 -3.604 RESID 35 (L): HA 4.800 4.800 4.766 0.034 RESID 35 (L): C 174.490 174.490 173.748 0.742 RESID 35 (L): CA 52.190 52.190 53.764 -1.574 RESID 35 (L): CB 44.880 44.880 45.172 -0.292 RESID 35 (L): H 8.006 8.006 8.068 -0.062 RESID 36 (E): N 116.112 116.112 125.019 -8.907 RESID 36 (E): HA 4.573 4.573 4.683 -0.110 RESID 36 (E): C 174.350 174.350 176.023 -1.673 RESID 36 (E): CA 54.130 54.130 54.079 0.051 RESID 36 (E): CB 31.960 31.960 33.599 -1.639 RESID 36 (E): H 8.235 8.235 8.337 -0.102 RESID 37 (K): N 121.210 121.210 123.139 -1.929 RESID 37 (K): HA 3.731 3.731 4.036 -0.305 RESID 37 (K): C 175.200 175.200 175.950 -0.750 RESID 37 (K): CA 61.410 61.410 60.002 1.408 RESID 37 (K): CB 33.090 33.090 33.153 -0.063 RESID 37 (K): H 9.055 9.055 8.893 0.162 RESID 38 (T): N 107.310 107.310 110.457 -3.147 RESID 38 (T): HA 4.448 4.448 4.619 -0.171 RESID 38 (T): C 171.420 171.420 172.683 -1.263 RESID 38 (T): CA 59.530 59.530 60.726 -1.196 RESID 38 (T): CB 69.570 69.570 70.028 -0.457 RESID 38 (T): H 7.480 7.480 7.760 -0.280 RESID 39 (S): N 116.050 116.050 122.997 -6.947 RESID 39 (S): HA 4.641 4.641 4.792 -0.151 RESID 39 (S): C 175.590 175.590 174.733 0.857 RESID 39 (S): CA 57.340 57.340 57.539 -0.199 RESID 39 (S): CB 64.560 64.560 64.678 -0.118 RESID 39 (S): H 8.177 8.177 8.730 -0.553 RESID 40 (E): N 124.630 124.630 124.813 -0.183 RESID 40 (E): HA 4.118 4.118 4.234 -0.116 RESID 40 (E): C 176.520 176.520 176.355 0.165 RESID 40 (E): CA 58.100 58.100 57.648 0.452 RESID 40 (E): CB 29.950 29.950 30.069 -0.119 RESID 40 (E): H 8.905 8.905 8.842 0.063 RESID 41 (I): N 113.290 113.290 115.014 -1.724 RESID 41 (I): HA 4.460 4.460 4.531 -0.071 RESID 41 (I): C 175.350 175.350 174.895 0.455 RESID 41 (I): CA 59.490 59.490 58.849 0.641 RESID 41 (I): CB 40.150 40.150 40.534 -0.384 RESID 41 (I): H 7.446 7.446 7.493 -0.047 RESID 42 (D): N 122.230 122.230 122.223 0.007 RESID 42 (D): HA 4.280 4.280 4.686 -0.406 RESID 42 (D): C 177.430 177.430 177.548 -0.118 RESID 42 (D): CA 55.360 55.360 54.823 0.537 RESID 42 (D): CB 42.690 42.690 41.473 1.217 RESID 42 (D): H 8.271 8.271 8.478 -0.207 RESID 43 (V): N 122.150 122.150 122.469 -0.319 RESID 43 (V): HA 3.569 3.569 3.513 0.056 RESID 43 (V): C 175.780 175.780 176.990 -1.210 RESID 43 (V): CA 65.420 65.420 65.276 0.144 RESID 43 (V): CB 31.300 31.300 31.951 -0.651 RESID 43 (V): H 8.160 8.160 8.451 -0.291 RESID 44 (F): N 121.770 121.770 120.518 1.252 RESID 44 (F): HA 3.892 3.892 4.004 -0.112 RESID 44 (F): C 177.140 177.140 176.165 0.975 RESID 44 (F): CA 62.190 62.190 61.802 0.388 RESID 44 (F): CB 38.350 38.350 38.447 -0.097 RESID 44 (F): H 8.101 8.101 8.111 -0.010 RESID 45 (D): N 119.540 119.540 118.570 0.970 RESID 45 (D): HA 4.106 4.106 4.175 -0.069 RESID 45 (D): C 178.380 178.380 178.430 -0.050 RESID 45 (D): CA 57.010 57.010 57.566 -0.555 RESID 45 (D): CB 37.900 37.900 40.099 -2.199 RESID 45 (D): H 7.317 7.317 8.407 -1.090 RESID 46 (R): N 119.920 119.920 120.412 -0.492 RESID 46 (R): HA 3.733 3.733 3.834 -0.101 RESID 46 (R): C 176.750 176.750 177.999 -1.249 RESID 46 (R): CA 57.136 57.136 59.280 -2.144 RESID 46 (R): CB 28.590 28.590 30.097 -1.507 RESID 46 (R): H 8.246 8.246 8.169 0.077 RESID 47 (A): N 120.910 120.910 121.220 -0.310 RESID 47 (A): HA 3.048 3.048 3.820 -0.772 RESID 47 (A): C 177.810 177.810 179.593 -1.783 RESID 47 (A): CA 55.010 55.010 54.748 0.262 RESID 47 (A): CB 17.400 17.400 17.717 -0.317 RESID 47 (A): H 7.803 7.803 7.929 -0.126 RESID 48 (M): N 115.800 115.800 118.487 -2.687 RESID 48 (M): HA 2.568 2.568 3.819 -1.251 RESID 48 (M): C 177.790 177.790 177.882 -0.092 RESID 48 (M): CA 58.910 58.910 59.272 -0.362 RESID 48 (M): CB 32.750 32.750 32.296 0.454 RESID 48 (M): H 7.148 7.148 7.627 -0.479 RESID 49 (D): N 121.130 121.130 120.210 0.920 RESID 49 (D): HA 4.326 4.326 4.395 -0.069 RESID 49 (D): C 178.960 178.960 179.204 -0.244 RESID 49 (D): CA 57.330 57.330 57.587 -0.257 RESID 49 (D): CB 40.180 40.180 40.610 -0.430 RESID 49 (D): H 7.656 7.656 8.073 -0.417 RESID 50 (V): N 122.030 122.030 120.244 1.786 RESID 50 (V): HA 3.150 3.150 3.621 -0.471 RESID 50 (V): C 176.610 176.610 177.775 -1.165 RESID 50 (V): CA 66.980 66.980 66.405 0.575 RESID 50 (V): CB 30.450 30.450 31.782 -1.332 RESID 50 (V): H 8.506 8.506 8.349 0.157 RESID 51 (F): N 120.010 120.010 120.927 -0.917 RESID 51 (F): HA 3.701 3.701 4.141 -0.440 RESID 51 (F): C 176.990 176.990 177.170 -0.180 RESID 51 (F): CA 61.610 61.610 60.765 0.845 RESID 51 (F): CB 39.350 39.350 38.995 0.354 RESID 51 (F): H 8.236 8.236 8.131 0.105 RESID 52 (H): N 114.400 114.400 116.148 -1.748 RESID 52 (H): HA 4.322 4.322 4.070 0.252 RESID 52 (H): C 179.389 179.389 177.605 1.784 RESID 52 (H): CA 59.670 59.670 60.058 -0.388 RESID 52 (H): CB 28.380 28.380 30.130 -1.750 RESID 52 (H): H 7.595 7.595 8.223 -0.628 RESID 53 (N): N 125.300 125.300 118.451 6.849 RESID 53 (N): HA 4.346 4.346 4.538 -0.192 RESID 53 (N): C 177.560 177.560 177.182 0.378 RESID 53 (N): CA 56.260 56.260 55.147 1.113 RESID 53 (N): CB 38.020 38.020 38.438 -0.418 RESID 53 (N): H 9.216 9.216 8.064 1.152 RESID 54 (L): N 117.070 117.070 118.010 -0.940 RESID 54 (L): HA 4.114 4.114 4.309 -0.195 RESID 54 (L): C 175.780 175.780 175.772 0.008 RESID 54 (L): CA 54.400 54.400 54.868 -0.468 RESID 54 (L): CB 42.810 42.810 42.089 0.721 RESID 54 (L): H 8.270 8.270 7.720 0.550 RESID 55 (K): N 116.580 116.580 116.545 0.035 RESID 55 (K): HA 3.954 3.954 3.805 0.149 RESID 55 (K): C 177.650 177.650 177.344 0.306 RESID 55 (K): CA 56.630 56.630 57.241 -0.611 RESID 55 (K): CB 28.110 28.110 30.894 -2.784 RESID 55 (K): H 7.953 7.953 7.385 0.568 RESID 56 (M): N 114.460 114.460 116.891 -2.431 RESID 56 (M): HA 3.624 3.624 4.076 -0.452 RESID 56 (M): C 174.010 174.010 176.944 -2.934 RESID 56 (M): CA 56.800 56.800 58.831 -2.031 RESID 56 (M): CB 28.620 28.620 32.151 -3.531 RESID 56 (M): H 7.496 7.496 7.433 0.063 RESID 57 (D): N 113.610 113.610 118.107 -4.497 RESID 57 (D): HA 4.490 4.490 4.531 -0.041 RESID 57 (D): C 176.060 176.060 176.217 -0.157 RESID 57 (D): CA 53.030 53.030 55.528 -2.498 RESID 57 (D): CB 38.940 38.940 40.517 -1.577 RESID 57 (D): H 8.921 8.921 7.709 1.212 RESID 58 (N): N 119.880 119.880 118.962 0.918 RESID 58 (N): HA 4.885 4.885 4.656 0.229 RESID 58 (N): C 174.060 174.060 174.098 -0.038 RESID 58 (N): CA 52.190 52.190 53.016 -0.826 RESID 58 (N): CB 37.230 37.230 37.807 -0.577 RESID 58 (N): H 7.070 7.070 7.350 -0.280 RESID 59 (T): N 108.570 108.570 113.023 -4.453 RESID 59 (T): HA 4.449 4.449 4.865 -0.416 RESID 59 (T): C 175.810 175.810 174.329 1.481 RESID 59 (T): CA 59.600 59.600 59.228 0.372 RESID 59 (T): CB 70.900 70.900 71.958 -1.058 RESID 59 (T): H 7.636 7.636 7.716 -0.080 RESID 60 (K): N 126.400 126.400 123.920 2.480 RESID 60 (K): HA 3.923 3.923 4.092 -0.169 RESID 60 (K): C 179.030 179.030 177.666 1.364 RESID 60 (K): CA 59.600 59.600 59.345 0.255 RESID 60 (K): CB 32.480 32.480 32.582 -0.102 RESID 60 (K): H 10.322 10.322 9.285 1.037 RESID 61 (L): N 114.780 114.780 116.697 -1.917 RESID 61 (L): HA 4.430 4.430 4.446 -0.016 RESID 61 (L): C 175.660 175.660 175.938 -0.278 RESID 61 (L): CA 52.830 52.830 54.275 -1.445 RESID 61 (L): CB 40.470 40.470 42.399 -1.929 RESID 61 (L): H 8.555 8.555 7.617 0.938 RESID 62 (Q): N 116.490 116.490 114.395 2.095 RESID 62 (Q): HA 3.715 3.715 3.897 -0.182 RESID 62 (Q): C 175.060 175.060 174.785 0.275 RESID 62 (Q): CA 56.440 56.440 56.681 -0.241 RESID 62 (Q): CB 26.480 26.480 25.903 0.577 RESID 62 (Q): H 7.526 7.526 7.799 -0.273 RESID 63 (N): N 114.760 114.760 115.607 -0.847 RESID 63 (N): HA 4.352 4.352 4.972 -0.620 RESID 63 (N): C 173.790 173.790 175.210 -1.420 RESID 63 (N): CA 50.680 50.680 52.323 -1.643 RESID 63 (N): CB 35.110 35.110 39.298 -4.188 RESID 63 (N): H 8.243 8.243 8.084 0.159 RESID 64 (G): N 105.820 105.820 108.406 -2.586 RESID 64 (G): C 172.650 172.650 173.240 -0.590 RESID 64 (G): CA 44.136 44.136 45.365 -1.229 RESID 64 (G): H 8.618 8.618 8.044 0.574 RESID 65 (V): N 120.490 120.490 126.492 -6.002 RESID 65 (V): HA 4.814 4.814 4.655 0.159 RESID 65 (V): C 172.610 172.610 174.404 -1.794 RESID 65 (V): CA 60.890 60.890 61.779 -0.889 RESID 65 (V): CB 35.570 35.570 33.748 1.822 RESID 65 (V): H 9.053 9.053 9.203 -0.150 RESID 66 (L): N 127.740 127.740 128.716 -0.976 RESID 66 (L): HA 5.097 5.097 5.275 -0.178 RESID 66 (L): C 175.120 175.120 174.785 0.335 RESID 66 (L): CA 51.870 51.870 53.036 -1.166 RESID 66 (L): CB 47.520 47.520 45.915 1.605 RESID 66 (L): H 9.245 9.245 8.920 0.325 RESID 67 (I): N 126.030 126.030 127.275 -1.245 RESID 67 (I): HA 4.484 4.484 4.710 -0.226 RESID 67 (I): C 173.290 173.290 174.947 -1.657 RESID 67 (I): CA 61.090 61.090 60.272 0.818 RESID 67 (I): CB 37.480 37.480 37.925 -0.445 RESID 67 (I): H 8.974 8.974 8.767 0.207 RESID 68 (Y): N 129.400 129.400 130.121 -0.721 RESID 68 (Y): HA 4.887 4.887 5.073 -0.186 RESID 68 (Y): C 174.140 174.140 174.006 0.134 RESID 68 (Y): CA 56.990 56.990 57.858 -0.868 RESID 68 (Y): CB 40.790 40.790 39.101 1.689 RESID 68 (Y): H 8.999 8.999 8.835 0.164 RESID 69 (V): N 126.790 126.790 128.847 -2.057 RESID 69 (V): HA 4.401 4.401 4.682 -0.281 RESID 69 (V): C 172.350 172.350 173.687 -1.337 RESID 69 (V): CA 60.810 60.810 60.651 0.159 RESID 69 (V): CB 34.360 34.360 35.095 -0.735 RESID 69 (V): H 8.378 8.378 8.945 -0.567 RESID 70 (A): N 129.770 129.770 129.736 0.034 RESID 70 (A): HA 4.592 4.592 5.409 -0.817 RESID 70 (A): C 177.620 177.620 178.112 -0.492 RESID 70 (A): CA 49.210 49.210 49.719 -0.509 RESID 70 (A): CB 17.470 17.470 19.887 -2.417 RESID 70 (A): H 8.078 8.078 8.812 -0.734 RESID 71 (V): N 120.880 120.880 121.092 -0.212 RESID 71 (V): HA 2.847 2.847 3.755 -0.908 RESID 71 (V): C 178.310 178.310 176.621 1.689 RESID 71 (V): CA 66.030 66.030 64.436 1.594 RESID 71 (V): CB 32.110 32.110 31.576 0.534 RESID 71 (V): H 8.597 8.597 8.273 0.324 RESID 72 (E): N 119.350 119.350 120.056 -0.706 RESID 72 (E): HA 3.955 3.955 4.246 -0.291 RESID 72 (E): C 177.650 177.650 177.975 -0.325 RESID 72 (E): CA 59.260 59.260 58.491 0.769 RESID 72 (E): CB 28.940 28.940 29.600 -0.660 RESID 72 (E): H 9.107 9.107 8.095 1.012 RESID 73 (D): N 115.250 115.250 117.504 -2.254 RESID 73 (D): HA 4.544 4.544 4.689 -0.145 RESID 73 (D): C 175.460 175.460 176.300 -0.840 RESID 73 (D): CA 54.030 54.030 54.261 -0.231 RESID 73 (D): CB 41.350 41.350 41.278 0.072 RESID 73 (D): H 7.039 7.039 8.051 -1.012 RESID 74 (K): N 115.850 115.850 117.462 -1.612 RESID 74 (K): HA 3.502 3.502 3.889 -0.387 RESID 74 (K): C 174.920 174.920 175.393 -0.473 RESID 74 (K): CA 57.180 57.180 57.322 -0.142 RESID 74 (K): CB 29.100 29.100 30.508 -1.407 RESID 74 (K): H 8.012 8.012 8.027 -0.015 RESID 75 (T): N 111.710 111.710 108.751 2.959 RESID 75 (T): HA 4.725 4.725 5.033 -0.308 RESID 75 (T): C 172.150 172.150 172.908 -0.758 RESID 75 (T): CA 60.740 60.740 60.088 0.652 RESID 75 (T): CB 70.900 70.900 71.613 -0.713 RESID 75 (T): H 7.763 7.763 7.849 -0.086 RESID 76 (F): N 117.220 117.220 117.537 -0.317 RESID 76 (F): HA 5.968 5.968 5.717 0.251 RESID 76 (F): C 173.250 173.250 173.752 -0.502 RESID 76 (F): CA 54.920 54.920 56.474 -1.554 RESID 76 (F): CB 42.780 42.780 42.023 0.757 RESID 76 (F): H 7.992 7.992 7.917 0.075 RESID 77 (V): N 120.030 120.030 122.445 -2.415 RESID 77 (V): HA 4.015 4.015 4.504 -0.489 RESID 77 (V): C 173.310 173.310 174.408 -1.098 RESID 77 (V): CA 60.840 60.840 61.209 -0.369 RESID 77 (V): CB 37.410 37.410 35.857 1.553 RESID 77 (V): H 9.447 9.447 9.328 0.119 RESID 78 (I): N 125.240 125.240 125.719 -0.479 RESID 78 (I): HA 4.433 4.433 4.928 -0.495 RESID 78 (I): C 174.090 174.090 175.030 -0.940 RESID 78 (I): CA 60.081 60.081 60.270 -0.189 RESID 78 (I): CB 38.340 38.340 39.988 -1.648 RESID 78 (I): H 8.155 8.155 8.460 -0.305 RESID 79 (Y): N 130.130 130.130 127.859 2.271 RESID 79 (Y): HA 4.422 4.422 4.847 -0.425 RESID 79 (Y): C 172.740 172.740 173.517 -0.777 RESID 79 (Y): CA 57.390 57.390 56.687 0.703 RESID 79 (Y): CB 40.820 40.820 43.106 -2.286 RESID 79 (Y): H 9.328 9.328 9.036 0.292 RESID 80 (G): N 114.140 114.140 111.340 2.800 RESID 80 (G): C 171.090 171.090 172.616 -1.526 RESID 80 (G): CA 42.860 42.860 44.307 -1.447 RESID 80 (G): H 7.837 7.837 7.389 0.448 RESID 81 (D): N 115.660 115.660 120.368 -4.708 RESID 81 (D): HA 4.248 4.248 4.705 -0.457 RESID 81 (D): C 176.980 176.980 177.611 -0.631 RESID 81 (D): CA 51.950 51.950 54.434 -2.484 RESID 81 (D): CB 41.260 41.260 42.058 -0.798 RESID 81 (D): H 7.633 7.633 8.721 -1.088 RESID 82 (K): N 120.470 120.470 120.911 -0.441 RESID 82 (K): HA 3.764 3.764 4.033 -0.269 RESID 82 (K): C 176.350 176.350 178.998 -2.648 RESID 82 (K): CA 59.290 59.290 59.815 -0.525 RESID 82 (K): CB 33.720 33.720 32.462 1.258 RESID 82 (K): H 9.212 9.212 8.972 0.240 RESID 83 (G): N 105.260 105.260 108.126 -2.866 RESID 83 (G): C 176.540 176.540 175.948 0.592 RESID 83 (G): CA 46.260 46.260 46.973 -0.713 RESID 83 (G): H 8.367 8.367 8.346 0.021 RESID 84 (I): N 117.510 117.510 122.369 -4.859 RESID 84 (I): HA 3.644 3.644 3.629 0.015 RESID 84 (I): C 177.010 177.010 177.620 -0.610 RESID 84 (I): CA 63.636 63.636 65.546 -1.910 RESID 84 (I): CB 38.820 38.820 37.992 0.828 RESID 84 (I): H 7.040 7.040 7.372 -0.332 RESID 85 (N): N 117.400 117.400 117.949 -0.549 RESID 85 (N): HA 4.115 4.115 4.319 -0.204 RESID 85 (N): C 176.600 176.600 176.829 -0.229 RESID 85 (N): CA 55.840 55.840 56.076 -0.236 RESID 85 (N): CB 37.720 37.720 38.245 -0.524 RESID 85 (N): H 7.351 7.351 7.996 -0.645 RESID 86 (D): N 115.890 115.890 117.154 -1.264 RESID 86 (D): HA 4.391 4.391 4.618 -0.227 RESID 86 (D): C 177.240 177.240 177.462 -0.222 RESID 86 (D): CA 56.260 56.260 55.480 0.780 RESID 86 (D): CB 41.200 41.200 41.124 0.076 RESID 86 (D): H 8.377 8.377 8.114 0.263 RESID 87 (V): N 109.640 109.640 117.355 -7.715 RESID 87 (V): HA 4.473 4.473 4.238 0.235 RESID 87 (V): C 175.780 175.780 174.980 0.800 RESID 87 (V): CA 61.320 61.320 62.202 -0.882 RESID 87 (V): CB 34.170 34.170 33.671 0.499 RESID 87 (V): H 7.196 7.196 7.492 -0.296 RESID 88 (V): N 113.200 113.200 112.506 0.694 RESID 88 (V): HA 3.789 3.789 4.157 -0.368 RESID 88 (V): C 175.760 175.760 174.019 1.741 RESID 88 (V): CA 60.640 60.640 59.191 1.449 RESID 88 (V): CB 32.970 32.970 33.652 -0.682 RESID 88 (V): H 6.921 6.921 7.825 -0.904 RESID 89 (S): N 114.460 114.460 113.749 0.711 RESID 89 (S): HA 4.546 4.546 4.772 -0.226 RESID 89 (S): C 175.720 175.720 174.949 0.771 RESID 89 (S): CA 57.330 57.330 56.397 0.933 RESID 89 (S): CB 64.500 64.500 66.517 -2.017 RESID 89 (S): H 7.738 7.738 8.152 -0.414 RESID 90 (D): N 120.250 120.250 121.571 -1.321 RESID 90 (D): HA 4.361 4.361 4.439 -0.078 RESID 90 (D): C 176.630 176.630 177.990 -1.360 RESID 90 (D): CA 57.050 57.050 57.547 -0.497 RESID 90 (D): CB 40.540 40.540 40.612 -0.072 RESID 90 (D): H 8.687 8.687 8.938 -0.251 RESID 91 (D): N 116.800 116.800 118.336 -1.536 RESID 91 (D): HA 4.605 4.605 4.514 0.091 RESID 91 (D): C 177.610 177.610 178.319 -0.709 RESID 91 (D): CA 52.890 52.890 56.847 -3.957 RESID 91 (D): CB 40.230 40.230 40.828 -0.598 RESID 91 (D): H 8.250 8.250 8.347 -0.097 RESID 92 (F): N 122.130 122.130 121.228 0.902 RESID 92 (F): HA 3.857 3.857 4.373 -0.516 RESID 92 (F): C 177.040 177.040 176.896 0.144 RESID 92 (F): CA 61.910 61.910 60.602 1.308 RESID 92 (F): CB 40.696 40.696 39.554 1.142 RESID 92 (F): H 7.564 7.564 7.783 -0.219 RESID 93 (W): N 113.980 113.980 119.190 -5.210 RESID 93 (W): HA 4.726 4.726 4.547 0.179 RESID 93 (W): C 176.420 176.420 177.850 -1.430 RESID 93 (W): CA 56.020 56.020 59.471 -3.451 RESID 93 (W): CB 29.990 29.990 29.274 0.716 RESID 93 (W): H 8.532 8.532 8.099 0.433 RESID 94 (D): N 122.120 122.120 119.900 2.220 RESID 94 (D): HA 4.228 4.228 4.465 -0.237 RESID 94 (D): C 178.550 178.550 178.395 0.155 RESID 94 (D): CA 59.120 59.120 57.693 1.427 RESID 94 (D): CB 39.140 39.140 40.542 -1.402 RESID 94 (D): H 7.904 7.904 8.480 -0.576 RESID 95 (T): N 111.200 111.200 116.178 -4.978 RESID 95 (T): HA 4.004 4.004 3.956 0.048 RESID 95 (T): C 177.630 177.630 176.437 1.193 RESID 95 (T): CA 65.560 65.560 66.447 -0.887 RESID 95 (T): CB 68.230 68.230 68.591 -0.361 RESID 95 (T): H 8.559 8.559 7.745 0.814 RESID 96 (T): N 123.230 123.230 118.368 4.862 RESID 96 (T): HA 3.725 3.725 3.789 -0.064 RESID 96 (T): C 175.410 175.410 176.232 -0.822 RESID 96 (T): CA 68.286 68.286 66.867 1.419 RESID 96 (T): CB 68.200 68.200 68.410 -0.210 RESID 96 (T): H 7.991 7.991 7.736 0.255 RESID 97 (R): N 119.960 119.960 120.852 -0.892 RESID 97 (R): HA 3.829 3.829 4.013 -0.184 RESID 97 (R): C 178.320 178.320 178.750 -0.430 RESID 97 (R): CA 60.390 60.390 59.844 0.546 RESID 97 (R): CB 29.870 29.870 30.165 -0.295 RESID 97 (R): H 8.825 8.825 7.782 1.043 RESID 98 (N): N 115.680 115.680 118.226 -2.546 RESID 98 (N): HA 4.390 4.390 4.462 -0.072 RESID 98 (N): C 176.620 176.620 177.305 -0.685 RESID 98 (N): CA 56.050 56.050 56.278 -0.228 RESID 98 (N): CB 38.220 38.220 38.116 0.104 RESID 98 (N): H 8.508 8.508 8.065 0.443 RESID 99 (A): N 120.830 120.830 122.681 -1.851 RESID 99 (A): HA 4.020 4.020 3.973 0.047 RESID 99 (A): C 179.800 179.800 179.488 0.312 RESID 99 (A): CA 54.770 54.770 55.028 -0.258 RESID 99 (A): CB 18.110 18.110 18.539 -0.429 RESID 99 (A): H 7.447 7.447 7.547 -0.100 RESID 100 (I): N 116.240 116.240 119.083 -2.843 RESID 100 (I): HA 3.203 3.203 3.568 -0.365 RESID 100 (I): C 178.050 178.050 177.607 0.443 RESID 100 (I): CA 64.550 64.550 64.952 -0.402 RESID 100 (I): CB 37.640 37.640 37.346 0.294 RESID 100 (I): H 7.339 7.339 7.350 -0.011 RESID 101 (Q): N 118.750 118.750 119.815 -1.065 RESID 101 (Q): HA 3.917 3.917 3.721 0.196 RESID 101 (Q): C 177.870 177.870 178.581 -0.711 RESID 101 (Q): CA 59.200 59.200 59.394 -0.194 RESID 101 (Q): CB 28.860 28.860 28.902 -0.042 RESID 101 (Q): H 8.359 8.359 8.137 0.222 RESID 102 (L): N 117.790 117.790 119.221 -1.431 RESID 102 (L): HA 3.951 3.951 4.029 -0.078 RESID 102 (L): C 179.550 179.550 179.362 0.188 RESID 102 (L): CA 58.190 58.190 58.310 -0.120 RESID 102 (L): CB 42.320 42.320 41.635 0.685 RESID 102 (L): H 8.119 8.119 8.198 -0.079 RESID 103 (Q): N 113.650 113.650 118.598 -4.948 RESID 103 (Q): HA 4.426 4.426 4.167 0.259 RESID 103 (Q): C 179.680 179.680 179.232 0.448 RESID 103 (Q): CA 56.550 56.550 58.395 -1.845 RESID 103 (Q): CB 27.480 27.480 28.339 -0.859 RESID 103 (Q): H 6.636 6.636 7.792 -1.156 RESID 104 (F): N 123.740 123.740 120.798 2.942 RESID 104 (F): HA 3.895 3.895 4.378 -0.483 RESID 104 (F): C 180.130 180.130 178.001 2.129 RESID 104 (F): CA 59.760 59.760 61.227 -1.467 RESID 104 (F): CB 36.620 36.620 38.731 -2.111 RESID 104 (F): H 9.161 9.161 8.790 0.371 RESID 105 (K): N 119.280 119.280 118.605 0.675 RESID 105 (K): HA 4.126 4.126 4.079 0.047 RESID 105 (K): C 177.290 177.290 178.848 -1.558 RESID 105 (K): CA 58.913 58.913 59.067 -0.154 RESID 105 (K): CB 31.920 31.920 32.283 -0.363 RESID 105 (K): H 8.519 8.519 8.328 0.191 RESID 106 (Q): N 114.530 114.530 116.170 -1.640 RESID 106 (Q): HA 4.415 4.415 4.157 0.258 RESID 106 (Q): C 175.450 175.450 177.412 -1.962 RESID 106 (Q): CA 54.850 54.850 57.535 -2.686 RESID 106 (Q): CB 30.010 30.010 29.720 0.290 RESID 106 (Q): H 6.934 6.934 7.790 -0.856 RESID 107 (G): N 106.800 106.800 105.485 1.315 RESID 107 (G): C 173.140 173.140 173.725 -0.585 RESID 107 (G): CA 44.930 44.930 44.382 0.548 RESID 107 (G): H 7.722 7.722 8.268 -0.546 RESID 108 (N): N 120.230 120.230 120.705 -0.475 RESID 108 (N): HA 4.827 4.827 4.820 0.007 RESID 108 (N): C 174.820 174.820 174.374 0.446 RESID 108 (N): CA 50.520 50.520 50.546 -0.026 RESID 108 (N): CB 37.090 37.090 37.673 -0.583 RESID 108 (N): H 7.654 7.654 8.192 -0.538 RESID 109 (F): N 122.130 122.130 122.729 -0.599 RESID 109 (F): HA 4.038 4.038 3.830 0.208 RESID 109 (F): C 177.270 177.270 177.455 -0.185 RESID 109 (F): CA 60.670 60.670 60.737 -0.067 RESID 109 (F): CB 38.220 38.220 38.292 -0.072 RESID 109 (F): H 7.231 7.231 7.503 -0.272 RESID 110 (K): N 118.670 118.670 120.168 -1.498 RESID 110 (K): HA 3.610 3.610 3.849 -0.239 RESID 110 (K): C 177.680 177.680 178.533 -0.853 RESID 110 (K): CA 60.050 60.050 60.145 -0.095 RESID 110 (K): CB 29.680 29.680 31.611 -1.931 RESID 110 (K): H 8.727 8.727 8.424 0.303 RESID 111 (Q): N 117.980 117.980 119.225 -1.245 RESID 111 (Q): HA 3.491 3.491 4.039 -0.548 RESID 111 (Q): C 177.640 177.640 178.386 -0.746 RESID 111 (Q): CA 57.530 57.530 58.846 -1.316 RESID 111 (Q): CB 28.460 28.460 27.987 0.473 RESID 111 (Q): H 8.442 8.442 8.340 0.102 RESID 112 (G): N 103.740 103.740 107.540 -3.800 RESID 112 (G): C 173.970 173.970 176.584 -2.614 RESID 112 (G): CA 48.730 48.730 47.086 1.644 RESID 112 (G): H 8.196 8.196 8.165 0.031 RESID 113 (L): N 119.640 119.640 122.686 -3.046 RESID 113 (L): HA 3.868 3.868 4.073 -0.205 RESID 113 (L): C 177.480 177.480 178.812 -1.332 RESID 113 (L): CA 58.150 58.150 57.530 0.620 RESID 113 (L): CB 41.920 41.920 42.105 -0.185 RESID 113 (L): H 7.614 7.614 8.069 -0.455 RESID 114 (V): N 118.510 118.510 121.145 -2.635 RESID 114 (V): HA 3.269 3.269 3.474 -0.205 RESID 114 (V): C 177.330 177.330 177.967 -0.637 RESID 114 (V): CA 67.787 67.787 67.428 0.359 RESID 114 (V): CB 31.600 31.600 31.546 0.054 RESID 114 (V): H 8.284 8.284 8.651 -0.367 RESID 115 (D): N 119.440 119.440 118.874 0.566 RESID 115 (D): HA 4.261 4.261 4.403 -0.142 RESID 115 (D): C 179.840 179.840 178.966 0.874 RESID 115 (D): CA 56.950 56.950 57.336 -0.386 RESID 115 (D): CB 39.840 39.840 39.890 -0.050 RESID 115 (D): H 8.724 8.724 8.652 0.072 RESID 116 (G): N 107.280 107.280 108.254 -0.974 RESID 116 (G): C 174.130 174.130 176.079 -1.949 RESID 116 (G): CA 47.190 47.190 46.732 0.458 RESID 116 (G): H 8.370 8.370 7.593 0.777 RESID 117 (I): N 123.350 123.350 122.719 0.631 RESID 117 (I): HA 3.307 3.307 3.586 -0.279 RESID 117 (I): C 176.750 176.750 177.625 -0.875 RESID 117 (I): CA 66.168 66.168 65.340 0.828 RESID 117 (I): CB 37.760 37.760 37.849 -0.089 RESID 117 (I): H 8.573 8.573 8.006 0.567 RESID 118 (E): N 119.220 119.220 119.774 -0.554 RESID 118 (E): HA 4.003 4.003 3.922 0.081 RESID 118 (E): C 180.600 180.600 179.274 1.326 RESID 118 (E): CA 59.472 59.472 59.733 -0.261 RESID 118 (E): CB 29.310 29.310 28.989 0.321 RESID 118 (E): H 7.998 7.998 8.287 -0.289 RESID 119 (K): N 118.270 118.270 118.959 -0.689 RESID 119 (K): HA 3.897 3.897 4.060 -0.163 RESID 119 (K): C 179.040 179.040 178.873 0.167 RESID 119 (K): CA 58.090 58.090 58.810 -0.720 RESID 119 (K): CB 31.340 31.340 32.201 -0.861 RESID 119 (K): H 7.846 7.846 7.946 -0.100 RESID 120 (A): N 125.280 125.280 122.920 2.360 RESID 120 (A): HA 4.195 4.195 3.989 0.206 RESID 120 (A): C 180.230 180.230 179.148 1.082 RESID 120 (A): CA 55.040 55.040 54.952 0.088 RESID 120 (A): CB 17.380 17.380 18.278 -0.898 RESID 120 (A): H 9.092 9.092 7.538 1.554 RESID 121 (G): N 104.130 104.130 107.030 -2.900 RESID 121 (G): C 174.930 174.930 176.047 -1.117 RESID 121 (G): CA 47.590 47.590 47.039 0.551 RESID 121 (G): H 8.606 8.606 8.617 -0.011 RESID 122 (M): N 117.000 117.000 120.925 -3.925 RESID 122 (M): HA 4.183 4.183 4.157 0.026 RESID 122 (M): C 178.500 178.500 177.435 1.065 RESID 122 (M): CA 57.470 57.470 58.610 -1.140 RESID 122 (M): CB 32.200 32.200 32.756 -0.556 RESID 122 (M): H 7.284 7.284 7.826 -0.542 RESID 123 (A): N 124.060 124.060 121.177 2.883 RESID 123 (A): HA 4.076 4.076 4.334 -0.258 RESID 123 (A): C 180.880 180.880 180.454 0.426 RESID 123 (A): CA 54.760 54.760 54.582 0.178 RESID 123 (A): CB 17.590 17.590 18.704 -1.114 RESID 123 (A): H 8.308 8.308 7.499 0.809 RESID 124 (L): N 117.060 117.060 120.387 -3.327 RESID 124 (L): HA 4.270 4.270 4.332 -0.062 RESID 124 (L): C 179.170 179.170 179.079 0.091 RESID 124 (L): CA 57.840 57.840 58.012 -0.172 RESID 124 (L): CB 42.920 42.920 41.876 1.044 RESID 124 (L): H 8.871 8.871 8.917 -0.046 RESID 125 (A): N 120.950 120.950 120.445 0.505 RESID 125 (A): HA 3.956 3.956 4.512 -0.556 RESID 125 (A): C 177.740 177.740 179.027 -1.287 RESID 125 (A): CA 55.220 55.220 54.521 0.699 RESID 125 (A): CB 19.180 19.180 18.415 0.765 RESID 125 (A): H 7.829 7.829 8.466 -0.637 RESID 126 (K): N 113.320 113.320 118.204 -4.884 RESID 126 (K): HA 3.798 3.798 4.050 -0.252 RESID 126 (K): C 176.550 176.550 177.941 -1.391 RESID 126 (K): CA 58.490 58.490 58.608 -0.118 RESID 126 (K): CB 32.620 32.620 32.454 0.166 RESID 126 (K): H 6.971 6.971 7.769 -0.798 RESID 127 (Y): N 113.850 113.850 116.893 -3.043 RESID 127 (Y): HA 4.067 4.067 4.164 -0.097 RESID 127 (Y): C 174.390 174.390 175.611 -1.221 RESID 127 (Y): CA 58.770 58.770 60.211 -1.441 RESID 127 (Y): CB 41.930 41.930 39.454 2.476 RESID 127 (Y): H 6.817 6.817 7.643 -0.826 RESID 128 (F): N 116.130 116.130 117.299 -1.169 RESID 128 (F): HA 4.907 4.907 4.977 -0.070 RESID 128 (F): C 172.450 172.450 173.528 -1.078 RESID 128 (F): CA 55.003 55.003 55.408 -0.405 RESID 128 (F): CB 38.550 38.550 40.431 -1.881 RESID 128 (F): H 8.688 8.688 8.367 0.321 RESID 129 (P): HA 4.680 4.680 4.669 0.011 RESID 129 (P): C 175.720 175.720 176.605 -0.885 RESID 129 (P): CA 63.382 63.382 62.613 0.769 RESID 129 (P): CB 31.810 31.810 32.181 -0.371 RESID 130 (W): N 123.170 123.170 128.137 -4.967 RESID 130 (W): HA 4.031 4.031 4.734 -0.703 RESID 130 (W): C 175.310 175.310 175.874 -0.564 RESID 130 (W): CA 59.510 59.510 58.043 1.467 RESID 130 (W): CB 29.300 29.300 30.552 -1.252 RESID 130 (W): H 7.910 7.910 8.706 -0.796 RESID 131 (K): N 127.060 127.060 126.588 0.472 RESID 131 (K): HA 4.260 4.260 4.367 -0.107 RESID 131 (K): C 174.450 174.450 176.141 -1.691 RESID 131 (K): CA 53.240 53.240 54.297 -1.057 RESID 131 (K): CB 35.250 35.250 34.918 0.332 RESID 131 (K): H 8.097 8.097 7.680 0.417 RESID 132 (K): N 116.250 116.250 121.282 -5.032 RESID 132 (K): HA 3.398 3.398 3.651 -0.253 RESID 132 (K): C 176.550 176.550 176.132 0.418 RESID 132 (K): CA 58.140 58.140 57.997 0.143 RESID 132 (K): CB 31.880 31.880 32.375 -0.495 RESID 132 (K): H 7.761 7.761 8.415 -0.654 RESID 133 (D): N 116.600 116.600 118.166 -1.566 RESID 133 (D): HA 4.351 4.351 4.644 -0.293 RESID 133 (D): C 175.320 175.320 175.234 0.086 RESID 133 (D): CA 52.520 52.520 53.529 -1.010 RESID 133 (D): CB 38.720 38.720 40.177 -1.457 RESID 133 (D): H 7.633 7.633 7.839 -0.206 RESID 134 (D): N 119.140 119.140 121.259 -2.119 RESID 134 (D): HA 3.989 3.989 4.433 -0.444 RESID 134 (D): C 175.500 175.500 176.300 -0.800 RESID 134 (D): CA 56.410 56.410 54.865 1.545 RESID 134 (D): CB 42.740 42.740 41.677 1.063 RESID 134 (D): H 7.251 7.251 7.252 -0.001 RESID 135 (I): N 123.230 123.230 119.749 3.481 RESID 135 (I): HA 4.301 4.301 4.346 -0.045 RESID 135 (I): C 176.300 176.300 174.707 1.593 RESID 135 (I): CA 58.640 58.640 59.483 -0.843 RESID 135 (I): CB 40.800 40.800 39.611 1.189 RESID 135 (I): H 8.351 8.351 8.231 0.120 RESID 136 (D): N 131.670 131.670 128.163 3.507 RESID 136 (D): HA 5.640 5.640 4.631 1.009 RESID 136 (D): C 176.150 176.150 176.265 -0.115 RESID 136 (D): CA 52.560 52.560 55.032 -2.472 RESID 136 (D): CB 38.180 38.180 41.110 -2.930 RESID 136 (D): H 9.036 9.036 8.673 0.363 RESID 137 (E): N 125.270 125.270 124.182 1.088 RESID 137 (E): HA 3.735 3.735 4.319 -0.584 RESID 137 (E): C 176.110 176.110 176.185 -0.075 RESID 137 (E): CA 59.490 59.490 56.913 2.577 RESID 137 (E): CB 32.880 32.880 30.525 2.355 RESID 137 (E): H 8.435 8.435 8.786 -0.351 RESID 138 (L): N 117.210 117.210 119.993 -2.783 RESID 138 (L): HA 4.960 4.960 4.686 0.274 RESID 138 (L): C 173.560 173.560 173.988 -0.428 RESID 138 (L): CA 50.310 50.310 51.912 -1.602 RESID 138 (L): CB 41.350 41.350 45.038 -3.688 RESID 138 (L): H 8.308 8.308 7.469 0.839 RESID 139 (P): HA 4.335 4.335 4.628 -0.293 RESID 139 (P): C 177.700 177.700 176.801 0.899 RESID 139 (P): CA 62.550 62.550 62.361 0.189 RESID 139 (P): CB 32.520 32.520 32.815 -0.295 RESID 140 (N): N 120.930 120.930 116.065 4.865 RESID 140 (N): HA 4.730 4.730 4.776 -0.046 RESID 140 (N): C 174.460 174.460 175.005 -0.545 RESID 140 (N): CA 52.790 52.790 53.373 -0.583 RESID 140 (N): CB 38.520 38.520 38.897 -0.376 RESID 140 (N): H 9.213 9.213 8.693 0.520 RESID 141 (T): N 107.730 107.730 111.207 -3.477 RESID 141 (T): HA 3.853 3.853 4.325 -0.472 RESID 141 (T): C 176.410 176.410 174.433 1.977 RESID 141 (T): CA 61.560 61.560 61.468 0.092 RESID 141 (T): CB 69.450 69.450 70.006 -0.556 RESID 141 (T): H 7.003 7.003 7.402 -0.399 RESID 142 (I): N 129.530 129.530 121.753 7.777 RESID 142 (I): HA 3.976 3.976 4.130 -0.154 RESID 142 (I): C 176.020 176.020 175.672 0.348 RESID 142 (I): CA 62.150 62.150 61.510 0.641 RESID 142 (I): CB 37.890 37.890 38.681 -0.791 RESID 142 (I): H 9.030 9.030 8.205 0.825 RESID 143 (S): N 124.630 124.630 122.519 2.111 RESID 143 (S): HA 4.481 4.481 4.765 -0.284 RESID 143 (S): C 172.920 172.920 172.754 0.166 RESID 143 (S): CA 57.120 57.120 57.238 -0.118 RESID 143 (S): CB 60.710 60.710 64.597 -3.887 RESID 143 (S): H 8.709 8.709 8.540 0.169 RESID 144 (K): N 126.170 126.170 123.553 2.617 RESID 144 (K): HA 4.954 4.954 4.657 0.297 RESID 144 (K): C 175.910 175.910 176.302 -0.392 RESID 144 (K): CA 54.580 54.580 54.326 0.254 RESID 144 (K): CB 35.170 35.170 36.337 -1.167 RESID 144 (K): H 8.043 8.043 8.266 -0.223 N HA C CA CB H RESID 4 (I): 9.146 -0.604 1.325 0.520 -1.740 0.439 RESID 5 (E): -4.901 -0.159 -0.445 0.422 1.608 -0.266 RESID 6 (E): 3.682 0.169 0.130 -2.591 2.350 -0.319 RESID 7 (F): 2.001 0.050 -0.147 -0.309 0.518 -0.102 RESID 8 (L): -0.642 0.067 0.609 0.250 0.494 0.049 RESID 9 (T): -2.035 -0.014 -0.615 -0.068 -0.703 0.367 RESID 10 (A): -3.722 0.007 1.531 0.092 -0.593 0.075 RESID 11 (E): -0.747 -0.038 0.806 -0.051 -0.272 -0.078 RESID 12 (E): 2.404 -0.182 -1.050 -0.048 1.259 -0.014 RESID 13 (E): -0.933 -0.410 -0.676 1.331 -0.429 0.184 RESID 14 (K): -2.355 -0.139 -1.339 0.019 -0.234 -0.420 RESID 15 (A): -2.106 0.023 1.001 -0.468 -0.660 -0.524 RESID 16 (I): 0.866 -0.222 -0.993 0.973 -0.833 0.143 RESID 17 (V): 0.337 -0.074 0.609 0.662 -0.149 0.016 RESID 18 (D): 0.421 -0.078 0.250 -0.223 -1.426 0.768 RESID 19 (A): -0.313 0.127 0.959 -0.035 -0.728 0.373 RESID 20 (I): 4.191 -0.266 -1.364 1.321 0.461 0.387 RESID 21 (R): 0.222 -0.107 0.958 -0.807 -1.040 0.678 RESID 22 (D): -0.266 -0.269 1.101 0.603 -0.863 0.250 RESID 23 (A): 3.391 0.150 1.779 0.452 0.131 0.682 RESID 24 (E): -2.357 0.032 -0.956 -0.266 -1.376 0.475 RESID 25 (K): -0.623 -0.453 -0.295 -0.855 -0.220 -0.213 RESID 26 (N): -1.474 -0.052 0.007 -0.547 -1.132 -0.135 RESID 27 (T): 0.404 0.396 -2.145 -3.067 -0.182 -0.032 RESID 28 (S): 0.499 -0.102 3.124 1.106 0.167 -0.717 RESID 29 (G): 3.369 ----- -2.064 0.576 ----- 1.304 RESID 30 (E): -0.752 0.242 -1.108 -1.533 2.467 -1.633 RESID 31 (I): -2.505 0.499 0.988 -0.766 2.251 -0.228 RESID 32 (R): -3.553 0.121 0.213 0.469 -0.547 -0.112 RESID 33 (V): -1.634 0.427 0.562 -0.352 0.098 -0.247 RESID 34 (H): -2.556 0.405 0.035 0.344 3.420 -0.630 RESID 35 (L): -3.604 0.034 0.742 -1.574 -0.292 -0.062 RESID 36 (E): -8.907 -0.110 -1.673 0.051 -1.639 -0.102 RESID 37 (K): -1.929 -0.305 -0.750 1.408 -0.063 0.162 RESID 38 (T): -3.147 -0.171 -1.263 -1.196 -0.457 -0.280 RESID 39 (S): -6.947 -0.151 0.857 -0.199 -0.118 -0.553 RESID 40 (E): -0.183 -0.116 0.165 0.452 -0.119 0.063 RESID 41 (I): -1.724 -0.071 0.455 0.641 -0.384 -0.047 RESID 42 (D): 0.007 -0.406 -0.118 0.537 1.217 -0.207 RESID 43 (V): -0.319 0.056 -1.210 0.144 -0.651 -0.291 RESID 44 (F): 1.252 -0.112 0.975 0.388 -0.097 -0.010 RESID 45 (D): 0.970 -0.069 -0.050 -0.555 -2.199 -1.090 RESID 46 (R): -0.492 -0.101 -1.249 -2.144 -1.507 0.077 RESID 47 (A): -0.310 -0.772 -1.783 0.262 -0.317 -0.126 RESID 48 (M): -2.687 -1.251 -0.092 -0.362 0.454 -0.479 RESID 49 (D): 0.920 -0.069 -0.244 -0.257 -0.430 -0.417 RESID 50 (V): 1.786 -0.471 -1.165 0.575 -1.332 0.157 RESID 51 (F): -0.917 -0.440 -0.180 0.845 0.354 0.105 RESID 52 (H): -1.748 0.252 1.784 -0.388 -1.750 -0.628 RESID 53 (N): 6.849 -0.192 0.378 1.113 -0.418 1.152 RESID 54 (L): -0.940 -0.195 0.008 -0.468 0.721 0.550 RESID 55 (K): 0.035 0.149 0.306 -0.611 -2.784 0.568 RESID 56 (M): -2.431 -0.452 -2.934 -2.031 -3.531 0.063 RESID 57 (D): -4.497 -0.041 -0.157 -2.498 -1.577 1.212 RESID 58 (N): 0.918 0.229 -0.038 -0.826 -0.577 -0.280 RESID 59 (T): -4.453 -0.416 1.481 0.372 -1.058 -0.080 RESID 60 (K): 2.480 -0.169 1.364 0.255 -0.102 1.037 RESID 61 (L): -1.917 -0.016 -0.278 -1.445 -1.929 0.938 RESID 62 (Q): 2.095 -0.182 0.275 -0.241 0.577 -0.273 RESID 63 (N): -0.847 -0.620 -1.420 -1.643 -4.188 0.159 RESID 64 (G): -2.586 ----- -0.590 -1.229 ----- 0.574 RESID 65 (V): -6.002 0.159 -1.794 -0.889 1.822 -0.150 RESID 66 (L): -0.976 -0.178 0.335 -1.166 1.605 0.325 RESID 67 (I): -1.245 -0.226 -1.657 0.818 -0.445 0.207 RESID 68 (Y): -0.721 -0.186 0.134 -0.868 1.689 0.164 RESID 69 (V): -2.057 -0.281 -1.337 0.159 -0.735 -0.567 RESID 70 (A): 0.034 -0.817 -0.492 -0.509 -2.417 -0.734 RESID 71 (V): -0.212 -0.908 1.689 1.594 0.534 0.324 RESID 72 (E): -0.706 -0.291 -0.325 0.769 -0.660 1.012 RESID 73 (D): -2.254 -0.145 -0.840 -0.231 0.072 -1.012 RESID 74 (K): -1.612 -0.387 -0.473 -0.142 -1.407 -0.015 RESID 75 (T): 2.959 -0.308 -0.758 0.652 -0.713 -0.086 RESID 76 (F): -0.317 0.251 -0.502 -1.554 0.757 0.075 RESID 77 (V): -2.415 -0.489 -1.098 -0.369 1.553 0.119 RESID 78 (I): -0.479 -0.495 -0.940 -0.189 -1.648 -0.305 RESID 79 (Y): 2.271 -0.425 -0.777 0.703 -2.286 0.292 RESID 80 (G): 2.800 ----- -1.526 -1.447 ----- 0.448 RESID 81 (D): -4.708 -0.457 -0.631 -2.484 -0.798 -1.088 RESID 82 (K): -0.441 -0.269 -2.648 -0.525 1.258 0.240 RESID 83 (G): -2.866 ----- 0.592 -0.713 ----- 0.021 RESID 84 (I): -4.859 0.015 -0.610 -1.910 0.828 -0.332 RESID 85 (N): -0.549 -0.204 -0.229 -0.236 -0.524 -0.645 RESID 86 (D): -1.264 -0.227 -0.222 0.780 0.076 0.263 RESID 87 (V): -7.715 0.235 0.800 -0.882 0.499 -0.296 RESID 88 (V): 0.694 -0.368 1.741 1.449 -0.682 -0.904 RESID 89 (S): 0.711 -0.226 0.771 0.933 -2.017 -0.414 RESID 90 (D): -1.321 -0.078 -1.360 -0.497 -0.072 -0.251 RESID 91 (D): -1.536 0.091 -0.709 -3.957 -0.598 -0.097 RESID 92 (F): 0.902 -0.516 0.144 1.308 1.142 -0.219 RESID 93 (W): -5.210 0.179 -1.430 -3.451 0.716 0.433 RESID 94 (D): 2.220 -0.237 0.155 1.427 -1.402 -0.576 RESID 95 (T): -4.978 0.048 1.193 -0.887 -0.361 0.814 RESID 96 (T): 4.862 -0.064 -0.822 1.419 -0.210 0.255 RESID 97 (R): -0.892 -0.184 -0.430 0.546 -0.295 1.043 RESID 98 (N): -2.546 -0.072 -0.685 -0.228 0.104 0.443 RESID 99 (A): -1.851 0.047 0.312 -0.258 -0.429 -0.100 RESID 100 (I): -2.843 -0.365 0.443 -0.402 0.294 -0.011 RESID 101 (Q): -1.065 0.196 -0.711 -0.194 -0.042 0.222 RESID 102 (L): -1.431 -0.078 0.188 -0.120 0.685 -0.079 RESID 103 (Q): -4.948 0.259 0.448 -1.845 -0.859 -1.156 RESID 104 (F): 2.942 -0.483 2.129 -1.467 -2.111 0.371 RESID 105 (K): 0.675 0.047 -1.558 -0.154 -0.363 0.191 RESID 106 (Q): -1.640 0.258 -1.962 -2.686 0.290 -0.856 RESID 107 (G): 1.315 ----- -0.585 0.548 ----- -0.546 RESID 108 (N): -0.475 0.007 0.446 -0.026 -0.583 -0.538 RESID 109 (F): -0.599 0.208 -0.185 -0.067 -0.072 -0.272 RESID 110 (K): -1.498 -0.239 -0.853 -0.095 -1.931 0.303 RESID 111 (Q): -1.245 -0.548 -0.746 -1.316 0.473 0.102 RESID 112 (G): -3.800 ----- -2.614 1.644 ----- 0.031 RESID 113 (L): -3.046 -0.205 -1.332 0.620 -0.185 -0.455 RESID 114 (V): -2.635 -0.205 -0.637 0.359 0.054 -0.367 RESID 115 (D): 0.566 -0.142 0.874 -0.386 -0.050 0.072 RESID 116 (G): -0.974 ----- -1.949 0.458 ----- 0.777 RESID 117 (I): 0.631 -0.279 -0.875 0.828 -0.089 0.567 RESID 118 (E): -0.554 0.081 1.326 -0.261 0.321 -0.289 RESID 119 (K): -0.689 -0.163 0.167 -0.720 -0.861 -0.100 RESID 120 (A): 2.360 0.206 1.082 0.088 -0.898 1.554 RESID 121 (G): -2.900 ----- -1.117 0.551 ----- -0.011 RESID 122 (M): -3.925 0.026 1.065 -1.140 -0.556 -0.542 RESID 123 (A): 2.883 -0.258 0.426 0.178 -1.114 0.809 RESID 124 (L): -3.327 -0.062 0.091 -0.172 1.044 -0.046 RESID 125 (A): 0.505 -0.556 -1.287 0.699 0.765 -0.637 RESID 126 (K): -4.884 -0.252 -1.391 -0.118 0.166 -0.798 RESID 127 (Y): -3.043 -0.097 -1.221 -1.441 2.476 -0.826 RESID 128 (F): -1.169 -0.070 -1.078 -0.405 -1.881 0.321 RESID 129 (P): ----- 0.011 -0.885 0.769 -0.371 ----- RESID 130 (W): -4.967 -0.703 -0.564 1.467 -1.252 -0.796 RESID 131 (K): 0.472 -0.107 -1.691 -1.057 0.332 0.417 RESID 132 (K): -5.032 -0.253 0.418 0.143 -0.495 -0.654 RESID 133 (D): -1.566 -0.293 0.086 -1.010 -1.457 -0.206 RESID 134 (D): -2.119 -0.444 -0.800 1.545 1.063 -0.001 RESID 135 (I): 3.481 -0.045 1.593 -0.843 1.189 0.120 RESID 136 (D): 3.507 1.009 -0.115 -2.472 -2.930 0.363 RESID 137 (E): 1.088 -0.584 -0.075 2.577 2.355 -0.351 RESID 138 (L): -2.783 0.274 -0.428 -1.602 -3.688 0.839 RESID 139 (P): ----- -0.293 0.899 0.189 -0.295 ----- RESID 140 (N): 4.865 -0.046 -0.545 -0.583 -0.376 0.520 RESID 141 (T): -3.477 -0.472 1.977 0.092 -0.556 -0.399 RESID 142 (I): 7.777 -0.154 0.348 0.641 -0.791 0.825 RESID 143 (S): 2.111 -0.284 0.166 -0.118 -3.887 0.169 RESID 144 (K): 2.617 0.297 -0.392 0.254 -1.167 -0.223 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 139 Average Difference: 0.769 +/- 2.835 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 150 Average Difference: 0.137 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 142 Average Difference: 0.197 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 142 Average Difference: 0.226 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 134 Average Difference: 0.332 +/- 1.271 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 139 Average Difference: 0.004 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.506 -0.189 RESID 3 (K): C 176.840 176.840 176.522 0.318 RESID 3 (K): CA 56.180 56.180 55.471 0.709 RESID 3 (K): CB 33.030 33.030 34.170 -1.141 RESID 4 (I): N 122.990 122.990 125.956 -2.966 RESID 4 (I): HA 3.919 3.919 3.816 0.103 RESID 4 (I): C 176.120 176.120 175.949 0.171 RESID 4 (I): CA 61.530 61.530 63.676 -2.146 RESID 4 (I): CB 38.040 38.040 37.958 0.082 RESID 4 (I): H 8.391 8.391 8.792 -0.401 RESID 5 (E): N 123.430 123.430 116.123 7.307 RESID 5 (E): HA 4.116 4.116 3.837 0.279 RESID 5 (E): C 175.830 175.830 176.853 -1.023 RESID 5 (E): CA 56.900 56.900 57.362 -0.462 RESID 5 (E): CB 29.350 29.350 29.126 0.224 RESID 5 (E): H 8.508 8.508 8.261 0.247 RESID 6 (E): N 119.490 119.490 119.905 -0.415 RESID 6 (E): HA 4.128 4.128 4.266 -0.138 RESID 6 (E): C 176.270 176.270 175.854 0.416 RESID 6 (E): CA 55.700 55.700 54.279 1.421 RESID 6 (E): CB 30.190 30.190 28.363 1.827 RESID 6 (E): H 7.843 7.843 7.155 0.688 RESID 7 (F): N 121.090 121.090 122.074 -0.984 RESID 7 (F): HA 4.284 4.284 4.297 -0.013 RESID 7 (F): C 174.810 174.810 175.982 -1.172 RESID 7 (F): CA 59.660 59.660 60.049 -0.389 RESID 7 (F): CB 39.990 39.990 39.294 0.696 RESID 7 (F): H 8.092 8.092 7.340 0.752 RESID 8 (L): N 116.700 116.700 117.037 -0.337 RESID 8 (L): HA 4.792 4.792 5.023 -0.231 RESID 8 (L): C 176.940 176.940 176.453 0.487 RESID 8 (L): CA 52.730 52.730 52.559 0.171 RESID 8 (L): CB 45.650 45.650 46.163 -0.513 RESID 8 (L): H 7.721 7.721 7.527 0.194 RESID 9 (T): N 113.700 113.700 112.146 1.554 RESID 9 (T): HA 4.397 4.397 4.430 -0.033 RESID 9 (T): C 175.410 175.410 176.079 -0.669 RESID 9 (T): CA 60.650 60.650 60.543 0.107 RESID 9 (T): CB 70.800 70.800 71.392 -0.592 RESID 9 (T): H 9.224 9.224 8.821 0.403 RESID 10 (A): N 123.350 123.350 125.218 -1.868 RESID 10 (A): HA 4.036 4.036 3.999 0.037 RESID 10 (A): C 181.050 181.050 179.595 1.455 RESID 10 (A): CA 55.500 55.500 55.161 0.339 RESID 10 (A): CB 17.914 17.914 18.526 -0.612 RESID 10 (A): H 8.881 8.881 8.997 -0.116 RESID 11 (E): N 117.680 117.680 118.214 -0.534 RESID 11 (E): HA 3.949 3.949 3.973 -0.024 RESID 11 (E): C 179.500 179.500 179.286 0.214 RESID 11 (E): CA 59.490 59.490 59.489 0.002 RESID 11 (E): CB 29.120 29.120 29.279 -0.159 RESID 11 (E): H 8.460 8.460 8.411 0.049 RESID 12 (E): N 121.860 121.860 119.782 2.078 RESID 12 (E): HA 3.818 3.818 4.080 -0.262 RESID 12 (E): C 178.130 178.130 179.101 -0.971 RESID 12 (E): CA 59.210 59.210 59.189 0.021 RESID 12 (E): CB 30.800 30.800 29.639 1.161 RESID 12 (E): H 7.698 7.698 7.536 0.162 RESID 13 (E): N 118.170 118.170 119.758 -1.588 RESID 13 (E): HA 3.640 3.640 4.002 -0.362 RESID 13 (E): C 178.070 178.070 178.684 -0.614 RESID 13 (E): CA 60.539 60.539 59.399 1.140 RESID 13 (E): CB 29.130 29.130 29.505 -0.375 RESID 13 (E): H 8.493 8.493 8.510 -0.017 RESID 14 (K): N 117.980 117.980 119.894 -1.914 RESID 14 (K): HA 3.887 3.887 3.978 -0.091 RESID 14 (K): C 177.420 177.420 178.715 -1.295 RESID 14 (K): CA 59.350 59.350 59.484 -0.134 RESID 14 (K): CB 32.200 32.200 32.385 -0.185 RESID 14 (K): H 7.650 7.650 8.097 -0.447 RESID 15 (A): N 119.210 119.210 121.154 -1.944 RESID 15 (A): HA 4.098 4.098 4.103 -0.005 RESID 15 (A): C 180.550 180.550 179.582 0.968 RESID 15 (A): CA 54.600 54.600 54.941 -0.341 RESID 15 (A): CB 17.790 17.790 18.502 -0.712 RESID 15 (A): H 7.362 7.362 7.462 -0.100 RESID 16 (I): N 119.990 119.990 119.011 0.979 RESID 16 (I): HA 3.493 3.493 3.735 -0.242 RESID 16 (I): C 176.510 176.510 177.578 -1.068 RESID 16 (I): CA 65.072 65.072 63.838 1.234 RESID 16 (I): CB 37.580 37.580 38.407 -0.827 RESID 16 (I): H 7.592 7.592 7.539 0.053 RESID 17 (V): N 121.520 121.520 121.591 -0.071 RESID 17 (V): HA 3.504 3.504 3.569 -0.065 RESID 17 (V): C 178.620 178.620 177.826 0.794 RESID 17 (V): CA 67.324 67.324 66.724 0.600 RESID 17 (V): CB 31.350 31.350 31.647 -0.297 RESID 17 (V): H 8.155 8.155 8.583 -0.428 RESID 18 (D): N 120.000 120.000 119.727 0.273 RESID 18 (D): HA 4.223 4.223 4.370 -0.147 RESID 18 (D): C 177.980 177.980 177.794 0.186 RESID 18 (D): CA 57.050 57.050 57.008 0.042 RESID 18 (D): CB 39.410 39.410 40.600 -1.190 RESID 18 (D): H 8.605 8.605 8.167 0.438 RESID 19 (A): N 122.620 122.620 122.071 0.549 RESID 19 (A): HA 4.194 4.194 4.022 0.172 RESID 19 (A): C 180.720 180.720 179.431 1.289 RESID 19 (A): CA 54.970 54.970 55.041 -0.070 RESID 19 (A): CB 17.850 17.850 18.593 -0.743 RESID 19 (A): H 7.702 7.702 7.267 0.435 RESID 20 (I): N 122.620 122.620 118.354 4.266 RESID 20 (I): HA 3.309 3.309 3.655 -0.346 RESID 20 (I): C 176.740 176.740 178.191 -1.451 RESID 20 (I): CA 66.830 66.830 63.782 3.048 RESID 20 (I): CB 38.140 38.140 36.504 1.636 RESID 20 (I): H 8.234 8.234 7.513 0.721 RESID 21 (R): N 119.660 119.660 119.491 0.169 RESID 21 (R): HA 3.899 3.899 4.163 -0.264 RESID 21 (R): C 179.540 179.540 179.165 0.375 RESID 21 (R): CA 58.990 58.990 59.699 -0.709 RESID 21 (R): CB 29.020 29.020 30.011 -0.991 RESID 21 (R): H 8.212 8.212 7.773 0.439 RESID 22 (D): N 118.640 118.640 118.703 -0.063 RESID 22 (D): HA 4.239 4.239 4.545 -0.306 RESID 22 (D): C 179.190 179.190 176.897 2.293 RESID 22 (D): CA 57.270 57.270 56.108 1.162 RESID 22 (D): CB 39.770 39.770 40.509 -0.739 RESID 22 (D): H 8.137 8.137 7.790 0.347 RESID 23 (A): N 126.120 126.120 123.197 2.923 RESID 23 (A): HA 4.207 4.207 4.033 0.174 RESID 23 (A): C 181.060 181.060 179.495 1.565 RESID 23 (A): CA 55.430 55.430 54.767 0.663 RESID 23 (A): CB 18.690 18.690 19.129 -0.439 RESID 23 (A): H 8.500 8.500 7.617 0.883 RESID 24 (E): N 115.460 115.460 119.225 -3.765 RESID 24 (E): HA 4.213 4.213 4.210 0.003 RESID 24 (E): C 176.390 176.390 179.184 -2.794 RESID 24 (E): CA 58.180 58.180 59.090 -0.910 RESID 24 (E): CB 28.200 28.200 29.621 -1.421 RESID 24 (E): H 8.451 8.451 8.075 0.376 RESID 25 (K): N 115.790 115.790 115.939 -0.149 RESID 25 (K): HA 3.739 3.739 4.126 -0.387 RESID 25 (K): C 176.020 176.020 176.065 -0.045 RESID 25 (K): CA 56.220 56.220 57.405 -1.185 RESID 25 (K): CB 32.070 32.070 31.803 0.267 RESID 25 (K): H 7.083 7.083 7.654 -0.571 RESID 26 (N): N 115.060 115.060 115.414 -0.354 RESID 26 (N): HA 4.749 4.749 4.757 -0.008 RESID 26 (N): C 174.280 174.280 173.805 0.475 RESID 26 (N): CA 53.050 53.050 53.157 -0.107 RESID 26 (N): CB 40.410 40.410 40.968 -0.557 RESID 26 (N): H 7.931 7.931 7.750 0.181 RESID 27 (T): N 113.430 113.430 112.484 0.946 RESID 27 (T): HA 5.507 5.507 4.744 0.763 RESID 27 (T): C 170.850 170.850 173.183 -2.333 RESID 27 (T): CA 57.130 57.130 60.850 -3.720 RESID 27 (T): CB 70.200 70.200 69.948 0.252 RESID 27 (T): H 7.619 7.619 7.631 -0.012 RESID 28 (S): N 119.450 119.450 121.336 -1.886 RESID 28 (S): HA 4.773 4.773 4.775 -0.002 RESID 28 (S): C 176.330 176.330 174.623 1.707 RESID 28 (S): CA 58.913 58.913 59.311 -0.398 RESID 28 (S): CB 64.360 64.360 63.109 1.251 RESID 28 (S): H 7.706 7.706 8.928 -1.222 RESID 29 (G): N 111.350 111.350 109.621 1.729 RESID 29 (G): C 171.210 171.210 172.731 -1.521 RESID 29 (G): CA 44.643 44.643 44.362 0.281 RESID 29 (G): H 9.011 9.011 7.288 1.723 RESID 30 (E): N 120.620 120.620 121.111 -0.491 RESID 30 (E): HA 4.867 4.867 4.574 0.293 RESID 30 (E): C 174.500 174.500 175.438 -0.938 RESID 30 (E): CA 54.320 54.320 55.731 -1.411 RESID 30 (E): CB 34.030 34.030 31.557 2.473 RESID 30 (E): H 6.897 6.897 8.474 -1.577 RESID 31 (I): N 121.650 121.650 122.981 -1.331 RESID 31 (I): HA 5.171 5.171 4.813 0.358 RESID 31 (I): C 175.550 175.550 174.993 0.557 RESID 31 (I): CA 59.740 59.740 60.238 -0.498 RESID 31 (I): CB 42.520 42.520 40.950 1.570 RESID 31 (I): H 8.546 8.546 8.509 0.037 RESID 32 (R): N 121.690 121.690 124.012 -2.322 RESID 32 (R): HA 4.951 4.951 4.736 0.215 RESID 32 (R): C 173.740 173.740 173.498 0.242 RESID 32 (R): CA 55.220 55.220 54.956 0.264 RESID 32 (R): CB 34.720 34.720 35.017 -0.296 RESID 32 (R): H 8.751 8.751 8.744 0.007 RESID 33 (V): N 120.770 120.770 122.615 -1.845 RESID 33 (V): HA 4.972 4.972 4.662 0.310 RESID 33 (V): C 173.790 173.790 173.841 -0.051 RESID 33 (V): CA 59.700 59.700 61.199 -1.499 RESID 33 (V): CB 34.820 34.820 34.477 0.343 RESID 33 (V): H 8.617 8.617 8.756 -0.139 RESID 34 (H): N 125.000 125.000 126.214 -1.214 RESID 34 (H): HA 5.743 5.743 5.399 0.344 RESID 34 (H): C 172.790 172.790 173.020 -0.230 RESID 34 (H): CA 54.370 54.370 54.101 0.269 RESID 34 (H): CB 36.840 36.840 33.092 3.748 RESID 34 (H): H 8.552 8.552 9.189 -0.637 RESID 35 (L): N 124.400 124.400 128.501 -4.101 RESID 35 (L): HA 4.800 4.800 4.794 0.006 RESID 35 (L): C 174.490 174.490 174.016 0.474 RESID 35 (L): CA 52.190 52.190 53.785 -1.595 RESID 35 (L): CB 44.880 44.880 44.745 0.135 RESID 35 (L): H 8.006 8.006 8.220 -0.214 RESID 36 (E): N 116.112 116.112 125.915 -9.803 RESID 36 (E): HA 4.573 4.573 4.713 -0.140 RESID 36 (E): C 174.350 174.350 175.390 -1.040 RESID 36 (E): CA 54.130 54.130 54.350 -0.220 RESID 36 (E): CB 31.960 31.960 33.530 -1.570 RESID 36 (E): H 8.235 8.235 8.668 -0.433 RESID 37 (K): N 121.210 121.210 120.924 0.286 RESID 37 (K): HA 3.731 3.731 4.207 -0.476 RESID 37 (K): C 175.200 175.200 176.891 -1.691 RESID 37 (K): CA 61.410 61.410 58.867 2.543 RESID 37 (K): CB 33.090 33.090 33.351 -0.261 RESID 37 (K): H 9.055 9.055 8.509 0.546 RESID 38 (T): N 107.310 107.310 109.990 -2.680 RESID 38 (T): HA 4.448 4.448 4.585 -0.137 RESID 38 (T): C 171.420 171.420 173.217 -1.797 RESID 38 (T): CA 59.530 59.530 60.663 -1.133 RESID 38 (T): CB 69.570 69.570 70.086 -0.516 RESID 38 (T): H 7.480 7.480 7.664 -0.184 RESID 39 (S): N 116.050 116.050 121.049 -4.999 RESID 39 (S): HA 4.641 4.641 4.870 -0.229 RESID 39 (S): C 175.590 175.590 174.860 0.730 RESID 39 (S): CA 57.340 57.340 57.529 -0.189 RESID 39 (S): CB 64.560 64.560 64.810 -0.250 RESID 39 (S): H 8.177 8.177 8.572 -0.395 RESID 40 (E): N 124.630 124.630 121.330 3.300 RESID 40 (E): HA 4.118 4.118 4.360 -0.242 RESID 40 (E): C 176.520 176.520 176.595 -0.075 RESID 40 (E): CA 58.100 58.100 57.545 0.555 RESID 40 (E): CB 29.950 29.950 30.023 -0.073 RESID 40 (E): H 8.905 8.905 8.597 0.308 RESID 41 (I): N 113.290 113.290 119.736 -6.446 RESID 41 (I): HA 4.460 4.460 4.221 0.239 RESID 41 (I): C 175.350 175.350 175.818 -0.468 RESID 41 (I): CA 59.490 59.490 60.685 -1.196 RESID 41 (I): CB 40.150 40.150 38.794 1.356 RESID 41 (I): H 7.446 7.446 7.519 -0.073 RESID 42 (D): N 122.230 122.230 121.027 1.203 RESID 42 (D): HA 4.280 4.280 4.906 -0.626 RESID 42 (D): C 177.430 177.430 176.862 0.568 RESID 42 (D): CA 55.360 55.360 53.145 2.215 RESID 42 (D): CB 42.690 42.690 43.359 -0.669 RESID 42 (D): H 8.271 8.271 8.213 0.058 RESID 43 (V): N 122.150 122.150 123.999 -1.849 RESID 43 (V): HA 3.569 3.569 3.459 0.110 RESID 43 (V): C 175.780 175.780 177.895 -2.115 RESID 43 (V): CA 65.420 65.420 66.156 -0.736 RESID 43 (V): CB 31.300 31.300 32.073 -0.773 RESID 43 (V): H 8.160 8.160 8.859 -0.699 RESID 44 (F): N 121.770 121.770 119.587 2.183 RESID 44 (F): HA 3.892 3.892 3.947 -0.055 RESID 44 (F): C 177.140 177.140 176.690 0.450 RESID 44 (F): CA 62.190 62.190 61.591 0.599 RESID 44 (F): CB 38.350 38.350 38.575 -0.225 RESID 44 (F): H 8.101 8.101 8.259 -0.158 RESID 45 (D): N 119.540 119.540 118.881 0.659 RESID 45 (D): HA 4.106 4.106 4.148 -0.042 RESID 45 (D): C 178.380 178.380 178.383 -0.003 RESID 45 (D): CA 57.010 57.010 57.431 -0.421 RESID 45 (D): CB 37.900 37.900 40.269 -2.369 RESID 45 (D): H 7.317 7.317 7.907 -0.590 RESID 46 (R): N 119.920 119.920 121.369 -1.449 RESID 46 (R): HA 3.733 3.733 3.929 -0.196 RESID 46 (R): C 176.750 176.750 177.825 -1.075 RESID 46 (R): CA 57.136 57.136 58.276 -1.139 RESID 46 (R): CB 28.590 28.590 29.572 -0.982 RESID 46 (R): H 8.246 8.246 8.280 -0.034 RESID 47 (A): N 120.910 120.910 121.666 -0.756 RESID 47 (A): HA 3.048 3.048 3.666 -0.618 RESID 47 (A): C 177.810 177.810 179.089 -1.279 RESID 47 (A): CA 55.010 55.010 54.819 0.191 RESID 47 (A): CB 17.400 17.400 17.990 -0.590 RESID 47 (A): H 7.803 7.803 7.902 -0.099 RESID 48 (M): N 115.800 115.800 118.382 -2.582 RESID 48 (M): HA 2.568 2.568 3.508 -0.940 RESID 48 (M): C 177.790 177.790 177.478 0.312 RESID 48 (M): CA 58.910 58.910 59.000 -0.090 RESID 48 (M): CB 32.750 32.750 32.022 0.728 RESID 48 (M): H 7.148 7.148 7.597 -0.449 RESID 49 (D): N 121.130 121.130 120.080 1.050 RESID 49 (D): HA 4.326 4.326 4.283 0.043 RESID 49 (D): C 178.960 178.960 179.055 -0.095 RESID 49 (D): CA 57.330 57.330 57.620 -0.290 RESID 49 (D): CB 40.180 40.180 40.472 -0.292 RESID 49 (D): H 7.656 7.656 7.999 -0.343 RESID 50 (V): N 122.030 122.030 120.142 1.888 RESID 50 (V): HA 3.150 3.150 3.522 -0.372 RESID 50 (V): C 176.610 176.610 177.827 -1.217 RESID 50 (V): CA 66.980 66.980 66.324 0.656 RESID 50 (V): CB 30.450 30.450 31.656 -1.206 RESID 50 (V): H 8.506 8.506 8.184 0.322 RESID 51 (F): N 120.010 120.010 120.594 -0.584 RESID 51 (F): HA 3.701 3.701 4.132 -0.431 RESID 51 (F): C 176.990 176.990 177.287 -0.297 RESID 51 (F): CA 61.610 61.610 61.649 -0.039 RESID 51 (F): CB 39.350 39.350 39.130 0.220 RESID 51 (F): H 8.236 8.236 8.215 0.021 RESID 52 (H): N 114.400 114.400 117.652 -3.252 RESID 52 (H): HA 4.322 4.322 4.752 -0.430 RESID 52 (H): C 179.389 179.389 178.476 0.913 RESID 52 (H): CA 59.670 59.670 59.049 0.621 RESID 52 (H): CB 28.380 28.380 29.966 -1.586 RESID 52 (H): H 7.595 7.595 8.362 -0.767 RESID 53 (N): N 125.300 125.300 119.499 5.801 RESID 53 (N): HA 4.346 4.346 4.574 -0.228 RESID 53 (N): C 177.560 177.560 176.920 0.640 RESID 53 (N): CA 56.260 56.260 55.603 0.657 RESID 53 (N): CB 38.020 38.020 38.250 -0.230 RESID 53 (N): H 9.216 9.216 8.658 0.558 RESID 54 (L): N 117.070 117.070 118.226 -1.156 RESID 54 (L): HA 4.114 4.114 4.337 -0.223 RESID 54 (L): C 175.780 175.780 176.111 -0.331 RESID 54 (L): CA 54.400 54.400 55.117 -0.716 RESID 54 (L): CB 42.810 42.810 41.960 0.850 RESID 54 (L): H 8.270 8.270 7.831 0.439 RESID 55 (K): N 116.580 116.580 115.533 1.047 RESID 55 (K): HA 3.954 3.954 3.956 -0.002 RESID 55 (K): C 177.650 177.650 177.052 0.598 RESID 55 (K): CA 56.630 56.630 57.102 -0.472 RESID 55 (K): CB 28.110 28.110 29.350 -1.240 RESID 55 (K): H 7.953 7.953 7.638 0.315 RESID 56 (M): N 114.460 114.460 116.955 -2.495 RESID 56 (M): HA 3.624 3.624 3.984 -0.360 RESID 56 (M): C 174.010 174.010 176.515 -2.505 RESID 56 (M): CA 56.800 56.800 58.908 -2.108 RESID 56 (M): CB 28.620 28.620 31.769 -3.149 RESID 56 (M): H 7.496 7.496 7.565 -0.069 RESID 57 (D): N 113.610 113.610 117.249 -3.639 RESID 57 (D): HA 4.490 4.490 4.870 -0.380 RESID 57 (D): C 176.060 176.060 177.229 -1.169 RESID 57 (D): CA 53.030 53.030 55.395 -2.365 RESID 57 (D): CB 38.940 38.940 40.052 -1.112 RESID 57 (D): H 8.921 8.921 8.369 0.552 RESID 58 (N): N 119.880 119.880 119.541 0.339 RESID 58 (N): HA 4.885 4.885 4.689 0.196 RESID 58 (N): C 174.060 174.060 174.514 -0.454 RESID 58 (N): CA 52.190 52.190 52.541 -0.351 RESID 58 (N): CB 37.230 37.230 37.294 -0.064 RESID 58 (N): H 7.070 7.070 7.722 -0.652 RESID 59 (T): N 108.570 108.570 110.882 -2.312 RESID 59 (T): HA 4.449 4.449 4.603 -0.154 RESID 59 (T): C 175.810 175.810 174.855 0.955 RESID 59 (T): CA 59.600 59.600 60.283 -0.683 RESID 59 (T): CB 70.900 70.900 71.936 -1.036 RESID 59 (T): H 7.636 7.636 7.731 -0.095 RESID 60 (K): N 126.400 126.400 126.548 -0.148 RESID 60 (K): HA 3.923 3.923 4.158 -0.235 RESID 60 (K): C 179.030 179.030 176.844 2.186 RESID 60 (K): CA 59.600 59.600 58.886 0.714 RESID 60 (K): CB 32.480 32.480 32.476 0.004 RESID 60 (K): H 10.322 10.322 8.912 1.410 RESID 61 (L): N 114.780 114.780 117.951 -3.171 RESID 61 (L): HA 4.430 4.430 4.387 0.043 RESID 61 (L): C 175.660 175.660 176.028 -0.368 RESID 61 (L): CA 52.830 52.830 54.097 -1.267 RESID 61 (L): CB 40.470 40.470 41.917 -1.447 RESID 61 (L): H 8.555 8.555 7.948 0.607 RESID 62 (Q): N 116.490 116.490 114.098 2.392 RESID 62 (Q): HA 3.715 3.715 3.905 -0.190 RESID 62 (Q): C 175.060 175.060 174.995 0.065 RESID 62 (Q): CA 56.440 56.440 56.611 -0.171 RESID 62 (Q): CB 26.480 26.480 26.204 0.276 RESID 62 (Q): H 7.526 7.526 7.478 0.048 RESID 63 (N): N 114.760 114.760 115.354 -0.594 RESID 63 (N): HA 4.352 4.352 4.808 -0.456 RESID 63 (N): C 173.790 173.790 174.993 -1.203 RESID 63 (N): CA 50.680 50.680 52.671 -1.991 RESID 63 (N): CB 35.110 35.110 39.245 -4.135 RESID 63 (N): H 8.243 8.243 7.924 0.319 RESID 64 (G): N 105.820 105.820 108.243 -2.423 RESID 64 (G): C 172.650 172.650 172.907 -0.257 RESID 64 (G): CA 44.136 44.136 45.210 -1.074 RESID 64 (G): H 8.618 8.618 7.765 0.853 RESID 65 (V): N 120.490 120.490 126.214 -5.724 RESID 65 (V): HA 4.814 4.814 4.407 0.407 RESID 65 (V): C 172.610 172.610 173.933 -1.323 RESID 65 (V): CA 60.890 60.890 61.526 -0.636 RESID 65 (V): CB 35.570 35.570 34.576 0.994 RESID 65 (V): H 9.053 9.053 9.229 -0.176 RESID 66 (L): N 127.740 127.740 129.021 -1.281 RESID 66 (L): HA 5.097 5.097 5.305 -0.208 RESID 66 (L): C 175.120 175.120 175.138 -0.018 RESID 66 (L): CA 51.870 51.870 53.340 -1.470 RESID 66 (L): CB 47.520 47.520 45.959 1.561 RESID 66 (L): H 9.245 9.245 8.731 0.514 RESID 67 (I): N 126.030 126.030 128.039 -2.009 RESID 67 (I): HA 4.484 4.484 4.427 0.057 RESID 67 (I): C 173.290 173.290 174.820 -1.530 RESID 67 (I): CA 61.090 61.090 60.976 0.114 RESID 67 (I): CB 37.480 37.480 37.429 0.050 RESID 67 (I): H 8.974 8.974 9.107 -0.133 RESID 68 (Y): N 129.400 129.400 130.215 -0.815 RESID 68 (Y): HA 4.887 4.887 5.234 -0.347 RESID 68 (Y): C 174.140 174.140 173.953 0.187 RESID 68 (Y): CA 56.990 56.990 57.417 -0.427 RESID 68 (Y): CB 40.790 40.790 40.020 0.770 RESID 68 (Y): H 8.999 8.999 8.806 0.193 RESID 69 (V): N 126.790 126.790 128.286 -1.496 RESID 69 (V): HA 4.401 4.401 4.497 -0.096 RESID 69 (V): C 172.350 172.350 173.491 -1.141 RESID 69 (V): CA 60.810 60.810 60.561 0.249 RESID 69 (V): CB 34.360 34.360 35.120 -0.760 RESID 69 (V): H 8.378 8.378 8.775 -0.397 RESID 70 (A): N 129.770 129.770 130.006 -0.236 RESID 70 (A): HA 4.592 4.592 5.024 -0.432 RESID 70 (A): C 177.620 177.620 177.825 -0.205 RESID 70 (A): CA 49.210 49.210 50.099 -0.889 RESID 70 (A): CB 17.470 17.470 19.495 -2.025 RESID 70 (A): H 8.078 8.078 8.896 -0.818 RESID 71 (V): N 120.880 120.880 119.338 1.542 RESID 71 (V): HA 2.847 2.847 3.665 -0.818 RESID 71 (V): C 178.310 178.310 176.580 1.730 RESID 71 (V): CA 66.030 66.030 65.048 0.982 RESID 71 (V): CB 32.110 32.110 31.572 0.538 RESID 71 (V): H 8.597 8.597 8.725 -0.128 RESID 72 (E): N 119.350 119.350 121.645 -2.295 RESID 72 (E): HA 3.955 3.955 4.216 -0.261 RESID 72 (E): C 177.650 177.650 178.157 -0.507 RESID 72 (E): CA 59.260 59.260 58.612 0.648 RESID 72 (E): CB 28.940 28.940 29.618 -0.678 RESID 72 (E): H 9.107 9.107 8.064 1.043 RESID 73 (D): N 115.250 115.250 117.506 -2.256 RESID 73 (D): HA 4.544 4.544 4.695 -0.151 RESID 73 (D): C 175.460 175.460 176.115 -0.655 RESID 73 (D): CA 54.030 54.030 54.393 -0.363 RESID 73 (D): CB 41.350 41.350 41.202 0.148 RESID 73 (D): H 7.039 7.039 8.421 -1.382 RESID 74 (K): N 115.850 115.850 118.057 -2.207 RESID 74 (K): HA 3.502 3.502 4.047 -0.545 RESID 74 (K): C 174.920 174.920 175.194 -0.274 RESID 74 (K): CA 57.180 57.180 57.404 -0.224 RESID 74 (K): CB 29.100 29.100 30.789 -1.689 RESID 74 (K): H 8.012 8.012 7.841 0.171 RESID 75 (T): N 111.710 111.710 116.501 -4.791 RESID 75 (T): HA 4.725 4.725 4.596 0.129 RESID 75 (T): C 172.150 172.150 173.201 -1.051 RESID 75 (T): CA 60.740 60.740 61.463 -0.723 RESID 75 (T): CB 70.900 70.900 69.978 0.922 RESID 75 (T): H 7.763 7.763 7.531 0.232 RESID 76 (F): N 117.220 117.220 125.834 -8.614 RESID 76 (F): HA 5.968 5.968 5.282 0.686 RESID 76 (F): C 173.250 173.250 173.963 -0.713 RESID 76 (F): CA 54.920 54.920 55.532 -0.612 RESID 76 (F): CB 42.780 42.780 40.610 2.170 RESID 76 (F): H 7.992 7.992 8.388 -0.396 RESID 77 (V): N 120.030 120.030 122.217 -2.187 RESID 77 (V): HA 4.015 4.015 4.398 -0.383 RESID 77 (V): C 173.310 173.310 174.627 -1.317 RESID 77 (V): CA 60.840 60.840 60.556 0.284 RESID 77 (V): CB 37.410 37.410 36.167 1.243 RESID 77 (V): H 9.447 9.447 9.204 0.243 RESID 78 (I): N 125.240 125.240 123.180 2.060 RESID 78 (I): HA 4.433 4.433 4.970 -0.537 RESID 78 (I): C 174.090 174.090 174.801 -0.711 RESID 78 (I): CA 60.081 60.081 60.023 0.058 RESID 78 (I): CB 38.340 38.340 40.242 -1.903 RESID 78 (I): H 8.155 8.155 8.254 -0.099 RESID 79 (Y): N 130.130 130.130 127.369 2.761 RESID 79 (Y): HA 4.422 4.422 4.899 -0.477 RESID 79 (Y): C 172.740 172.740 173.914 -1.174 RESID 79 (Y): CA 57.390 57.390 57.263 0.127 RESID 79 (Y): CB 40.820 40.820 42.889 -2.068 RESID 79 (Y): H 9.328 9.328 8.755 0.573 RESID 80 (G): N 114.140 114.140 113.244 0.896 RESID 80 (G): C 171.090 171.090 172.787 -1.697 RESID 80 (G): CA 42.860 42.860 43.576 -0.716 RESID 80 (G): H 7.837 7.837 7.954 -0.117 RESID 81 (D): N 115.660 115.660 120.388 -4.728 RESID 81 (D): HA 4.248 4.248 4.362 -0.114 RESID 81 (D): C 176.980 176.980 177.824 -0.844 RESID 81 (D): CA 51.950 51.950 54.359 -2.409 RESID 81 (D): CB 41.260 41.260 42.390 -1.130 RESID 81 (D): H 7.633 7.633 8.629 -0.996 RESID 82 (K): N 120.470 120.470 121.395 -0.925 RESID 82 (K): HA 3.764 3.764 3.907 -0.143 RESID 82 (K): C 176.350 176.350 178.610 -2.260 RESID 82 (K): CA 59.290 59.290 59.745 -0.455 RESID 82 (K): CB 33.720 33.720 32.383 1.337 RESID 82 (K): H 9.212 9.212 8.711 0.501 RESID 83 (G): N 105.260 105.260 106.145 -0.885 RESID 83 (G): C 176.540 176.540 175.986 0.554 RESID 83 (G): CA 46.260 46.260 46.783 -0.523 RESID 83 (G): H 8.367 8.367 8.212 0.155 RESID 84 (I): N 117.510 117.510 122.104 -4.594 RESID 84 (I): HA 3.644 3.644 3.741 -0.097 RESID 84 (I): C 177.010 177.010 177.408 -0.398 RESID 84 (I): CA 63.636 63.636 64.344 -0.708 RESID 84 (I): CB 38.820 38.820 37.858 0.962 RESID 84 (I): H 7.040 7.040 7.336 -0.296 RESID 85 (N): N 117.400 117.400 118.390 -0.990 RESID 85 (N): HA 4.115 4.115 4.215 -0.100 RESID 85 (N): C 176.600 176.600 176.400 0.200 RESID 85 (N): CA 55.840 55.840 56.288 -0.448 RESID 85 (N): CB 37.720 37.720 38.337 -0.617 RESID 85 (N): H 7.351 7.351 7.645 -0.294 RESID 86 (D): N 115.890 115.890 118.753 -2.863 RESID 86 (D): HA 4.391 4.391 4.581 -0.190 RESID 86 (D): C 177.240 177.240 177.355 -0.115 RESID 86 (D): CA 56.260 56.260 56.083 0.177 RESID 86 (D): CB 41.200 41.200 41.264 -0.064 RESID 86 (D): H 8.377 8.377 8.261 0.116 RESID 87 (V): N 109.640 109.640 117.289 -7.649 RESID 87 (V): HA 4.473 4.473 4.198 0.275 RESID 87 (V): C 175.780 175.780 174.879 0.901 RESID 87 (V): CA 61.320 61.320 62.465 -1.145 RESID 87 (V): CB 34.170 34.170 33.627 0.543 RESID 87 (V): H 7.196 7.196 7.523 -0.327 RESID 88 (V): N 113.200 113.200 111.939 1.261 RESID 88 (V): HA 3.789 3.789 4.285 -0.496 RESID 88 (V): C 175.760 175.760 174.266 1.494 RESID 88 (V): CA 60.640 60.640 59.147 1.493 RESID 88 (V): CB 32.970 32.970 33.831 -0.861 RESID 88 (V): H 6.921 6.921 7.626 -0.705 RESID 89 (S): N 114.460 114.460 116.623 -2.163 RESID 89 (S): HA 4.546 4.546 4.704 -0.158 RESID 89 (S): C 175.720 175.720 175.487 0.233 RESID 89 (S): CA 57.330 57.330 56.851 0.479 RESID 89 (S): CB 64.500 64.500 65.235 -0.735 RESID 89 (S): H 7.738 7.738 8.548 -0.810 RESID 90 (D): N 120.250 120.250 120.365 -0.115 RESID 90 (D): HA 4.361 4.361 4.533 -0.172 RESID 90 (D): C 176.630 176.630 177.869 -1.239 RESID 90 (D): CA 57.050 57.050 57.221 -0.171 RESID 90 (D): CB 40.540 40.540 40.422 0.117 RESID 90 (D): H 8.687 8.687 8.905 -0.218 RESID 91 (D): N 116.800 116.800 119.414 -2.614 RESID 91 (D): HA 4.605 4.605 4.631 -0.026 RESID 91 (D): C 177.610 177.610 177.996 -0.386 RESID 91 (D): CA 52.890 52.890 56.241 -3.351 RESID 91 (D): CB 40.230 40.230 40.806 -0.576 RESID 91 (D): H 8.250 8.250 7.862 0.388 RESID 92 (F): N 122.130 122.130 121.947 0.183 RESID 92 (F): HA 3.857 3.857 4.329 -0.472 RESID 92 (F): C 177.040 177.040 176.446 0.594 RESID 92 (F): CA 61.910 61.910 61.586 0.324 RESID 92 (F): CB 40.696 40.696 39.664 1.032 RESID 92 (F): H 7.564 7.564 7.809 -0.245 RESID 93 (W): N 113.980 113.980 119.808 -5.828 RESID 93 (W): HA 4.726 4.726 4.495 0.231 RESID 93 (W): C 176.420 176.420 178.459 -2.039 RESID 93 (W): CA 56.020 56.020 60.843 -4.823 RESID 93 (W): CB 29.990 29.990 28.894 1.096 RESID 93 (W): H 8.532 8.532 8.322 0.210 RESID 94 (D): N 122.120 122.120 119.106 3.014 RESID 94 (D): HA 4.228 4.228 4.384 -0.156 RESID 94 (D): C 178.550 178.550 178.045 0.505 RESID 94 (D): CA 59.120 59.120 58.095 1.025 RESID 94 (D): CB 39.140 39.140 40.967 -1.827 RESID 94 (D): H 7.904 7.904 8.728 -0.824 RESID 95 (T): N 111.200 111.200 111.687 -0.487 RESID 95 (T): HA 4.004 4.004 3.993 0.011 RESID 95 (T): C 177.630 177.630 176.696 0.934 RESID 95 (T): CA 65.560 65.560 66.502 -0.942 RESID 95 (T): CB 68.230 68.230 68.419 -0.189 RESID 95 (T): H 8.559 8.559 7.607 0.952 RESID 96 (T): N 123.230 123.230 118.715 4.515 RESID 96 (T): HA 3.725 3.725 3.923 -0.198 RESID 96 (T): C 175.410 175.410 176.717 -1.307 RESID 96 (T): CA 68.286 68.286 66.759 1.527 RESID 96 (T): CB 68.200 68.200 68.395 -0.195 RESID 96 (T): H 7.991 7.991 7.470 0.521 RESID 97 (R): N 119.960 119.960 121.537 -1.577 RESID 97 (R): HA 3.829 3.829 4.131 -0.302 RESID 97 (R): C 178.320 178.320 178.711 -0.391 RESID 97 (R): CA 60.390 60.390 60.242 0.148 RESID 97 (R): CB 29.870 29.870 30.226 -0.356 RESID 97 (R): H 8.825 8.825 8.142 0.683 RESID 98 (N): N 115.680 115.680 118.174 -2.494 RESID 98 (N): HA 4.390 4.390 4.450 -0.060 RESID 98 (N): C 176.620 176.620 177.358 -0.738 RESID 98 (N): CA 56.050 56.050 56.599 -0.549 RESID 98 (N): CB 38.220 38.220 38.441 -0.221 RESID 98 (N): H 8.508 8.508 8.374 0.134 RESID 99 (A): N 120.830 120.830 122.669 -1.839 RESID 99 (A): HA 4.020 4.020 3.974 0.046 RESID 99 (A): C 179.800 179.800 179.632 0.168 RESID 99 (A): CA 54.770 54.770 54.986 -0.216 RESID 99 (A): CB 18.110 18.110 18.565 -0.455 RESID 99 (A): H 7.447 7.447 7.867 -0.420 RESID 100 (I): N 116.240 116.240 118.720 -2.480 RESID 100 (I): HA 3.203 3.203 3.692 -0.489 RESID 100 (I): C 178.050 178.050 177.670 0.380 RESID 100 (I): CA 64.550 64.550 64.535 0.015 RESID 100 (I): CB 37.640 37.640 37.261 0.379 RESID 100 (I): H 7.339 7.339 7.944 -0.605 RESID 101 (Q): N 118.750 118.750 120.124 -1.374 RESID 101 (Q): HA 3.917 3.917 3.711 0.206 RESID 101 (Q): C 177.870 177.870 178.638 -0.768 RESID 101 (Q): CA 59.200 59.200 59.408 -0.208 RESID 101 (Q): CB 28.860 28.860 28.838 0.022 RESID 101 (Q): H 8.359 8.359 7.908 0.451 RESID 102 (L): N 117.790 117.790 118.190 -0.400 RESID 102 (L): HA 3.951 3.951 4.047 -0.096 RESID 102 (L): C 179.550 179.550 179.286 0.264 RESID 102 (L): CA 58.190 58.190 57.576 0.614 RESID 102 (L): CB 42.320 42.320 41.791 0.529 RESID 102 (L): H 8.119 8.119 8.282 -0.163 RESID 103 (Q): N 113.650 113.650 117.263 -3.613 RESID 103 (Q): HA 4.426 4.426 4.212 0.214 RESID 103 (Q): C 179.680 179.680 178.597 1.083 RESID 103 (Q): CA 56.550 56.550 57.610 -1.060 RESID 103 (Q): CB 27.480 27.480 29.175 -1.696 RESID 103 (Q): H 6.636 6.636 7.584 -0.948 RESID 104 (F): N 123.740 123.740 121.211 2.529 RESID 104 (F): HA 3.895 3.895 4.355 -0.460 RESID 104 (F): C 180.130 180.130 177.725 2.405 RESID 104 (F): CA 59.760 59.760 61.772 -2.012 RESID 104 (F): CB 36.620 36.620 38.889 -2.268 RESID 104 (F): H 9.161 9.161 8.688 0.473 RESID 105 (K): N 119.280 119.280 118.364 0.916 RESID 105 (K): HA 4.126 4.126 4.123 0.003 RESID 105 (K): C 177.290 177.290 178.262 -0.972 RESID 105 (K): CA 58.913 58.913 58.810 0.103 RESID 105 (K): CB 31.920 31.920 32.334 -0.414 RESID 105 (K): H 8.519 8.519 8.281 0.238 RESID 106 (Q): N 114.530 114.530 115.860 -1.330 RESID 106 (Q): HA 4.415 4.415 4.264 0.151 RESID 106 (Q): C 175.450 175.450 176.739 -1.289 RESID 106 (Q): CA 54.850 54.850 56.558 -1.708 RESID 106 (Q): CB 30.010 30.010 29.584 0.426 RESID 106 (Q): H 6.934 6.934 7.398 -0.464 RESID 107 (G): N 106.800 106.800 107.126 -0.326 RESID 107 (G): C 173.140 173.140 173.551 -0.411 RESID 107 (G): CA 44.930 44.930 44.589 0.341 RESID 107 (G): H 7.722 7.722 8.045 -0.323 RESID 108 (N): N 120.230 120.230 120.102 0.128 RESID 108 (N): HA 4.827 4.827 4.777 0.050 RESID 108 (N): C 174.820 174.820 175.283 -0.463 RESID 108 (N): CA 50.520 50.520 50.620 -0.100 RESID 108 (N): CB 37.090 37.090 38.355 -1.265 RESID 108 (N): H 7.654 7.654 7.851 -0.197 RESID 109 (F): N 122.130 122.130 125.254 -3.124 RESID 109 (F): HA 4.038 4.038 3.360 0.678 RESID 109 (F): C 177.270 177.270 177.365 -0.095 RESID 109 (F): CA 60.670 60.670 58.140 2.530 RESID 109 (F): CB 38.220 38.220 37.987 0.233 RESID 109 (F): H 7.231 7.231 8.284 -1.053 RESID 110 (K): N 118.670 118.670 120.965 -2.295 RESID 110 (K): HA 3.610 3.610 3.902 -0.292 RESID 110 (K): C 177.680 177.680 178.672 -0.992 RESID 110 (K): CA 60.050 60.050 60.147 -0.097 RESID 110 (K): CB 29.680 29.680 31.965 -2.284 RESID 110 (K): H 8.727 8.727 8.057 0.670 RESID 111 (Q): N 117.980 117.980 117.590 0.390 RESID 111 (Q): HA 3.491 3.491 4.049 -0.558 RESID 111 (Q): C 177.640 177.640 178.650 -1.010 RESID 111 (Q): CA 57.530 57.530 58.864 -1.335 RESID 111 (Q): CB 28.460 28.460 28.620 -0.160 RESID 111 (Q): H 8.442 8.442 8.721 -0.279 RESID 112 (G): N 103.740 103.740 108.084 -4.344 RESID 112 (G): C 173.970 173.970 176.244 -2.274 RESID 112 (G): CA 48.730 48.730 47.056 1.674 RESID 112 (G): H 8.196 8.196 7.954 0.242 RESID 113 (L): N 119.640 119.640 122.866 -3.226 RESID 113 (L): HA 3.868 3.868 4.018 -0.150 RESID 113 (L): C 177.480 177.480 178.887 -1.407 RESID 113 (L): CA 58.150 58.150 57.736 0.415 RESID 113 (L): CB 41.920 41.920 42.030 -0.110 RESID 113 (L): H 7.614 7.614 8.016 -0.402 RESID 114 (V): N 118.510 118.510 120.516 -2.006 RESID 114 (V): HA 3.269 3.269 3.503 -0.234 RESID 114 (V): C 177.330 177.330 178.020 -0.690 RESID 114 (V): CA 67.787 67.787 67.339 0.448 RESID 114 (V): CB 31.600 31.600 31.543 0.058 RESID 114 (V): H 8.284 8.284 8.511 -0.227 RESID 115 (D): N 119.440 119.440 119.176 0.264 RESID 115 (D): HA 4.261 4.261 4.492 -0.231 RESID 115 (D): C 179.840 179.840 179.021 0.819 RESID 115 (D): CA 56.950 56.950 57.185 -0.235 RESID 115 (D): CB 39.840 39.840 40.066 -0.226 RESID 115 (D): H 8.724 8.724 8.522 0.202 RESID 116 (G): N 107.280 107.280 108.603 -1.323 RESID 116 (G): C 174.130 174.130 176.047 -1.917 RESID 116 (G): CA 47.190 47.190 46.816 0.374 RESID 116 (G): H 8.370 8.370 7.765 0.605 RESID 117 (I): N 123.350 123.350 122.962 0.388 RESID 117 (I): HA 3.307 3.307 3.623 -0.316 RESID 117 (I): C 176.750 176.750 177.243 -0.493 RESID 117 (I): CA 66.168 66.168 65.487 0.681 RESID 117 (I): CB 37.760 37.760 38.046 -0.286 RESID 117 (I): H 8.573 8.573 8.370 0.203 RESID 118 (E): N 119.220 119.220 120.249 -1.029 RESID 118 (E): HA 4.003 4.003 3.893 0.110 RESID 118 (E): C 180.600 180.600 178.621 1.979 RESID 118 (E): CA 59.472 59.472 59.801 -0.329 RESID 118 (E): CB 29.310 29.310 29.231 0.079 RESID 118 (E): H 7.998 7.998 8.229 -0.231 RESID 119 (K): N 118.270 118.270 119.404 -1.134 RESID 119 (K): HA 3.897 3.897 3.939 -0.042 RESID 119 (K): C 179.040 179.040 178.839 0.201 RESID 119 (K): CA 58.090 58.090 59.339 -1.249 RESID 119 (K): CB 31.340 31.340 32.270 -0.930 RESID 119 (K): H 7.846 7.846 7.731 0.115 RESID 120 (A): N 125.280 125.280 122.194 3.086 RESID 120 (A): HA 4.195 4.195 3.966 0.229 RESID 120 (A): C 180.230 180.230 179.601 0.629 RESID 120 (A): CA 55.040 55.040 54.965 0.075 RESID 120 (A): CB 17.380 17.380 18.354 -0.974 RESID 120 (A): H 9.092 9.092 7.860 1.232 RESID 121 (G): N 104.130 104.130 106.764 -2.634 RESID 121 (G): C 174.930 174.930 176.311 -1.381 RESID 121 (G): CA 47.590 47.590 47.036 0.554 RESID 121 (G): H 8.606 8.606 8.591 0.015 RESID 122 (M): N 117.000 117.000 120.960 -3.960 RESID 122 (M): HA 4.183 4.183 4.086 0.097 RESID 122 (M): C 178.500 178.500 178.350 0.150 RESID 122 (M): CA 57.470 57.470 59.144 -1.674 RESID 122 (M): CB 32.200 32.200 32.683 -0.483 RESID 122 (M): H 7.284 7.284 8.214 -0.930 RESID 123 (A): N 124.060 124.060 121.701 2.359 RESID 123 (A): HA 4.076 4.076 4.269 -0.193 RESID 123 (A): C 180.880 180.880 180.400 0.480 RESID 123 (A): CA 54.760 54.760 54.700 0.060 RESID 123 (A): CB 17.590 17.590 18.363 -0.772 RESID 123 (A): H 8.308 8.308 8.032 0.276 RESID 124 (L): N 117.060 117.060 120.548 -3.488 RESID 124 (L): HA 4.270 4.270 4.287 -0.017 RESID 124 (L): C 179.170 179.170 179.102 0.068 RESID 124 (L): CA 57.840 57.840 58.113 -0.273 RESID 124 (L): CB 42.920 42.920 41.960 0.960 RESID 124 (L): H 8.871 8.871 8.681 0.190 RESID 125 (A): N 120.950 120.950 120.720 0.230 RESID 125 (A): HA 3.956 3.956 4.428 -0.472 RESID 125 (A): C 177.740 177.740 178.985 -1.245 RESID 125 (A): CA 55.220 55.220 54.767 0.453 RESID 125 (A): CB 19.180 19.180 18.447 0.734 RESID 125 (A): H 7.829 7.829 8.496 -0.667 RESID 126 (K): N 113.320 113.320 118.016 -4.696 RESID 126 (K): HA 3.798 3.798 4.066 -0.268 RESID 126 (K): C 176.550 176.550 178.066 -1.516 RESID 126 (K): CA 58.490 58.490 58.578 -0.088 RESID 126 (K): CB 32.620 32.620 32.553 0.067 RESID 126 (K): H 6.971 6.971 7.644 -0.673 RESID 127 (Y): N 113.850 113.850 117.025 -3.175 RESID 127 (Y): HA 4.067 4.067 4.165 -0.098 RESID 127 (Y): C 174.390 174.390 176.026 -1.636 RESID 127 (Y): CA 58.770 58.770 60.319 -1.549 RESID 127 (Y): CB 41.930 41.930 39.496 2.434 RESID 127 (Y): H 6.817 6.817 7.733 -0.916 RESID 128 (F): N 116.130 116.130 116.944 -0.814 RESID 128 (F): HA 4.907 4.907 5.044 -0.137 RESID 128 (F): C 172.450 172.450 173.686 -1.236 RESID 128 (F): CA 55.003 55.003 54.734 0.269 RESID 128 (F): CB 38.550 38.550 39.671 -1.121 RESID 128 (F): H 8.688 8.688 8.454 0.234 RESID 129 (P): HA 4.680 4.680 4.664 0.016 RESID 129 (P): C 175.720 175.720 176.668 -0.948 RESID 129 (P): CA 63.382 63.382 62.670 0.712 RESID 129 (P): CB 31.810 31.810 32.339 -0.529 RESID 130 (W): N 123.170 123.170 127.676 -4.506 RESID 130 (W): HA 4.031 4.031 4.554 -0.523 RESID 130 (W): C 175.310 175.310 175.661 -0.351 RESID 130 (W): CA 59.510 59.510 58.593 0.917 RESID 130 (W): CB 29.300 29.300 30.302 -1.002 RESID 130 (W): H 7.910 7.910 8.672 -0.762 RESID 131 (K): N 127.060 127.060 123.748 3.312 RESID 131 (K): HA 4.260 4.260 4.301 -0.041 RESID 131 (K): C 174.450 174.450 176.334 -1.884 RESID 131 (K): CA 53.240 53.240 53.510 -0.270 RESID 131 (K): CB 35.250 35.250 34.468 0.782 RESID 131 (K): H 8.097 8.097 7.587 0.510 RESID 132 (K): N 116.250 116.250 122.178 -5.928 RESID 132 (K): HA 3.398 3.398 3.595 -0.198 RESID 132 (K): C 176.550 176.550 176.389 0.161 RESID 132 (K): CA 58.140 58.140 58.297 -0.157 RESID 132 (K): CB 31.880 31.880 32.300 -0.420 RESID 132 (K): H 7.761 7.761 8.554 -0.793 RESID 133 (D): N 116.600 116.600 116.874 -0.274 RESID 133 (D): HA 4.351 4.351 4.642 -0.291 RESID 133 (D): C 175.320 175.320 175.654 -0.334 RESID 133 (D): CA 52.520 52.520 53.547 -1.028 RESID 133 (D): CB 38.720 38.720 40.193 -1.473 RESID 133 (D): H 7.633 7.633 7.674 -0.041 RESID 134 (D): N 119.140 119.140 120.378 -1.238 RESID 134 (D): HA 3.989 3.989 4.340 -0.351 RESID 134 (D): C 175.500 175.500 176.083 -0.583 RESID 134 (D): CA 56.410 56.410 55.277 1.133 RESID 134 (D): CB 42.740 42.740 41.477 1.263 RESID 134 (D): H 7.251 7.251 7.354 -0.103 RESID 135 (I): N 123.230 123.230 120.562 2.668 RESID 135 (I): HA 4.301 4.301 4.469 -0.168 RESID 135 (I): C 176.300 176.300 174.737 1.563 RESID 135 (I): CA 58.640 58.640 59.223 -0.583 RESID 135 (I): CB 40.800 40.800 37.895 2.905 RESID 135 (I): H 8.351 8.351 8.185 0.166 RESID 136 (D): N 131.670 131.670 128.395 3.275 RESID 136 (D): HA 5.640 5.640 4.805 0.835 RESID 136 (D): C 176.150 176.150 175.964 0.186 RESID 136 (D): CA 52.560 52.560 54.039 -1.479 RESID 136 (D): CB 38.180 38.180 41.132 -2.952 RESID 136 (D): H 9.036 9.036 8.680 0.356 RESID 137 (E): N 125.270 125.270 122.893 2.377 RESID 137 (E): HA 3.735 3.735 4.441 -0.706 RESID 137 (E): C 176.110 176.110 176.248 -0.138 RESID 137 (E): CA 59.490 59.490 56.048 3.442 RESID 137 (E): CB 32.880 32.880 30.615 2.265 RESID 137 (E): H 8.435 8.435 8.765 -0.330 RESID 138 (L): N 117.210 117.210 122.384 -5.174 RESID 138 (L): HA 4.960 4.960 4.725 0.235 RESID 138 (L): C 173.560 173.560 174.670 -1.110 RESID 138 (L): CA 50.310 50.310 52.036 -1.726 RESID 138 (L): CB 41.350 41.350 43.722 -2.372 RESID 138 (L): H 8.308 8.308 7.635 0.673 RESID 139 (P): HA 4.335 4.335 4.618 -0.283 RESID 139 (P): C 177.700 177.700 176.083 1.617 RESID 139 (P): CA 62.550 62.550 62.567 -0.017 RESID 139 (P): CB 32.520 32.520 32.679 -0.160 RESID 140 (N): N 120.930 120.930 119.464 1.466 RESID 140 (N): HA 4.730 4.730 4.707 0.023 RESID 140 (N): C 174.460 174.460 174.965 -0.505 RESID 140 (N): CA 52.790 52.790 53.678 -0.888 RESID 140 (N): CB 38.520 38.520 39.519 -0.999 RESID 140 (N): H 9.213 9.213 8.741 0.472 RESID 141 (T): N 107.730 107.730 112.825 -5.095 RESID 141 (T): HA 3.853 3.853 4.366 -0.513 RESID 141 (T): C 176.410 176.410 174.641 1.769 RESID 141 (T): CA 61.560 61.560 61.736 -0.176 RESID 141 (T): CB 69.450 69.450 70.115 -0.666 RESID 141 (T): H 7.003 7.003 7.467 -0.464 RESID 142 (I): N 129.530 129.530 121.999 7.531 RESID 142 (I): HA 3.976 3.976 3.965 0.011 RESID 142 (I): C 176.020 176.020 176.193 -0.173 RESID 142 (I): CA 62.150 62.150 61.662 0.488 RESID 142 (I): CB 37.890 37.890 38.288 -0.398 RESID 142 (I): H 9.030 9.030 8.209 0.821 RESID 143 (S): N 124.630 124.630 122.223 2.407 RESID 143 (S): HA 4.481 4.481 4.775 -0.294 RESID 143 (S): C 172.920 172.920 172.673 0.247 RESID 143 (S): CA 57.120 57.120 57.329 -0.209 RESID 143 (S): CB 60.710 60.710 64.775 -4.065 RESID 143 (S): H 8.709 8.709 8.447 0.262 RESID 144 (K): N 126.170 126.170 124.032 2.138 RESID 144 (K): HA 4.954 4.954 4.762 0.192 RESID 144 (K): C 175.910 175.910 176.176 -0.266 RESID 144 (K): CA 54.580 54.580 54.567 0.013 RESID 144 (K): CB 35.170 35.170 36.380 -1.210 RESID 144 (K): H 8.043 8.043 8.411 -0.368 N HA C CA CB H RESID 4 (I): -2.966 0.103 0.171 -2.146 0.082 -0.401 RESID 5 (E): 7.307 0.279 -1.023 -0.462 0.224 0.247 RESID 6 (E): -0.415 -0.138 0.416 1.421 1.827 0.688 RESID 7 (F): -0.984 -0.013 -1.172 -0.389 0.696 0.752 RESID 8 (L): -0.337 -0.231 0.487 0.171 -0.513 0.194 RESID 9 (T): 1.554 -0.033 -0.669 0.107 -0.592 0.403 RESID 10 (A): -1.868 0.037 1.455 0.339 -0.612 -0.116 RESID 11 (E): -0.534 -0.024 0.214 0.002 -0.159 0.049 RESID 12 (E): 2.078 -0.262 -0.971 0.021 1.161 0.162 RESID 13 (E): -1.588 -0.362 -0.614 1.140 -0.375 -0.017 RESID 14 (K): -1.914 -0.091 -1.295 -0.134 -0.185 -0.447 RESID 15 (A): -1.944 -0.005 0.968 -0.341 -0.712 -0.100 RESID 16 (I): 0.979 -0.242 -1.068 1.234 -0.827 0.053 RESID 17 (V): -0.071 -0.065 0.794 0.600 -0.297 -0.428 RESID 18 (D): 0.273 -0.147 0.186 0.042 -1.190 0.438 RESID 19 (A): 0.549 0.172 1.289 -0.070 -0.743 0.435 RESID 20 (I): 4.266 -0.346 -1.451 3.048 1.636 0.721 RESID 21 (R): 0.169 -0.264 0.375 -0.709 -0.991 0.439 RESID 22 (D): -0.063 -0.306 2.293 1.162 -0.739 0.347 RESID 23 (A): 2.923 0.174 1.565 0.663 -0.439 0.883 RESID 24 (E): -3.765 0.003 -2.794 -0.910 -1.421 0.376 RESID 25 (K): -0.149 -0.387 -0.045 -1.185 0.267 -0.571 RESID 26 (N): -0.354 -0.008 0.475 -0.107 -0.557 0.181 RESID 27 (T): 0.946 0.763 -2.333 -3.720 0.252 -0.012 RESID 28 (S): -1.886 -0.002 1.707 -0.398 1.251 -1.222 RESID 29 (G): 1.729 ----- -1.521 0.281 ----- 1.723 RESID 30 (E): -0.491 0.293 -0.938 -1.411 2.473 -1.577 RESID 31 (I): -1.331 0.358 0.557 -0.498 1.570 0.037 RESID 32 (R): -2.322 0.215 0.242 0.264 -0.296 0.007 RESID 33 (V): -1.845 0.310 -0.051 -1.499 0.343 -0.139 RESID 34 (H): -1.214 0.344 -0.230 0.269 3.748 -0.637 RESID 35 (L): -4.101 0.006 0.474 -1.595 0.135 -0.214 RESID 36 (E): -9.803 -0.140 -1.040 -0.220 -1.570 -0.433 RESID 37 (K): 0.286 -0.476 -1.691 2.543 -0.261 0.546 RESID 38 (T): -2.680 -0.137 -1.797 -1.133 -0.516 -0.184 RESID 39 (S): -4.999 -0.229 0.730 -0.189 -0.250 -0.395 RESID 40 (E): 3.300 -0.242 -0.075 0.555 -0.073 0.308 RESID 41 (I): -6.446 0.239 -0.468 -1.196 1.356 -0.073 RESID 42 (D): 1.203 -0.626 0.568 2.215 -0.669 0.058 RESID 43 (V): -1.849 0.110 -2.115 -0.736 -0.773 -0.699 RESID 44 (F): 2.183 -0.055 0.450 0.599 -0.225 -0.158 RESID 45 (D): 0.659 -0.042 -0.003 -0.421 -2.369 -0.590 RESID 46 (R): -1.449 -0.196 -1.075 -1.139 -0.982 -0.034 RESID 47 (A): -0.756 -0.618 -1.279 0.191 -0.590 -0.099 RESID 48 (M): -2.582 -0.940 0.312 -0.090 0.728 -0.449 RESID 49 (D): 1.050 0.043 -0.095 -0.290 -0.292 -0.343 RESID 50 (V): 1.888 -0.372 -1.217 0.656 -1.206 0.322 RESID 51 (F): -0.584 -0.431 -0.297 -0.039 0.220 0.021 RESID 52 (H): -3.252 -0.430 0.913 0.621 -1.586 -0.767 RESID 53 (N): 5.801 -0.228 0.640 0.657 -0.230 0.558 RESID 54 (L): -1.156 -0.223 -0.331 -0.716 0.850 0.439 RESID 55 (K): 1.047 -0.002 0.598 -0.472 -1.240 0.315 RESID 56 (M): -2.495 -0.360 -2.505 -2.108 -3.149 -0.069 RESID 57 (D): -3.639 -0.380 -1.169 -2.365 -1.112 0.552 RESID 58 (N): 0.339 0.196 -0.454 -0.351 -0.064 -0.652 RESID 59 (T): -2.312 -0.154 0.955 -0.683 -1.036 -0.095 RESID 60 (K): -0.148 -0.235 2.186 0.714 0.004 1.410 RESID 61 (L): -3.171 0.043 -0.368 -1.267 -1.447 0.607 RESID 62 (Q): 2.392 -0.190 0.065 -0.171 0.276 0.048 RESID 63 (N): -0.594 -0.456 -1.203 -1.991 -4.135 0.319 RESID 64 (G): -2.423 ----- -0.257 -1.074 ----- 0.853 RESID 65 (V): -5.724 0.407 -1.323 -0.636 0.994 -0.176 RESID 66 (L): -1.281 -0.208 -0.018 -1.470 1.561 0.514 RESID 67 (I): -2.009 0.057 -1.530 0.114 0.050 -0.133 RESID 68 (Y): -0.815 -0.347 0.187 -0.427 0.770 0.193 RESID 69 (V): -1.496 -0.096 -1.141 0.249 -0.760 -0.397 RESID 70 (A): -0.236 -0.432 -0.205 -0.889 -2.025 -0.818 RESID 71 (V): 1.542 -0.818 1.730 0.982 0.538 -0.128 RESID 72 (E): -2.295 -0.261 -0.507 0.648 -0.678 1.043 RESID 73 (D): -2.256 -0.151 -0.655 -0.363 0.148 -1.382 RESID 74 (K): -2.207 -0.545 -0.274 -0.224 -1.689 0.171 RESID 75 (T): -4.791 0.129 -1.051 -0.723 0.922 0.232 RESID 76 (F): -8.614 0.686 -0.713 -0.612 2.170 -0.396 RESID 77 (V): -2.187 -0.383 -1.317 0.284 1.243 0.243 RESID 78 (I): 2.060 -0.537 -0.711 0.058 -1.903 -0.099 RESID 79 (Y): 2.761 -0.477 -1.174 0.127 -2.068 0.573 RESID 80 (G): 0.896 ----- -1.697 -0.716 ----- -0.117 RESID 81 (D): -4.728 -0.114 -0.844 -2.409 -1.130 -0.996 RESID 82 (K): -0.925 -0.143 -2.260 -0.455 1.337 0.501 RESID 83 (G): -0.885 ----- 0.554 -0.523 ----- 0.155 RESID 84 (I): -4.594 -0.097 -0.398 -0.708 0.962 -0.296 RESID 85 (N): -0.990 -0.100 0.200 -0.448 -0.617 -0.294 RESID 86 (D): -2.863 -0.190 -0.115 0.177 -0.064 0.116 RESID 87 (V): -7.649 0.275 0.901 -1.145 0.543 -0.327 RESID 88 (V): 1.261 -0.496 1.494 1.493 -0.861 -0.705 RESID 89 (S): -2.163 -0.158 0.233 0.479 -0.735 -0.810 RESID 90 (D): -0.115 -0.172 -1.239 -0.171 0.117 -0.218 RESID 91 (D): -2.614 -0.026 -0.386 -3.351 -0.576 0.388 RESID 92 (F): 0.183 -0.472 0.594 0.324 1.032 -0.245 RESID 93 (W): -5.828 0.231 -2.039 -4.823 1.096 0.210 RESID 94 (D): 3.014 -0.156 0.505 1.025 -1.827 -0.824 RESID 95 (T): -0.487 0.011 0.934 -0.942 -0.189 0.952 RESID 96 (T): 4.515 -0.198 -1.307 1.527 -0.195 0.521 RESID 97 (R): -1.577 -0.302 -0.391 0.148 -0.356 0.683 RESID 98 (N): -2.494 -0.060 -0.738 -0.549 -0.221 0.134 RESID 99 (A): -1.839 0.046 0.168 -0.216 -0.455 -0.420 RESID 100 (I): -2.480 -0.489 0.380 0.015 0.379 -0.605 RESID 101 (Q): -1.374 0.206 -0.768 -0.208 0.022 0.451 RESID 102 (L): -0.400 -0.096 0.264 0.614 0.529 -0.163 RESID 103 (Q): -3.613 0.214 1.083 -1.060 -1.696 -0.948 RESID 104 (F): 2.529 -0.460 2.405 -2.012 -2.268 0.473 RESID 105 (K): 0.916 0.003 -0.972 0.103 -0.414 0.238 RESID 106 (Q): -1.330 0.151 -1.289 -1.708 0.426 -0.464 RESID 107 (G): -0.326 ----- -0.411 0.341 ----- -0.323 RESID 108 (N): 0.128 0.050 -0.463 -0.100 -1.265 -0.197 RESID 109 (F): -3.124 0.678 -0.095 2.530 0.233 -1.053 RESID 110 (K): -2.295 -0.292 -0.992 -0.097 -2.284 0.670 RESID 111 (Q): 0.390 -0.558 -1.010 -1.335 -0.160 -0.279 RESID 112 (G): -4.344 ----- -2.274 1.674 ----- 0.242 RESID 113 (L): -3.226 -0.150 -1.407 0.415 -0.110 -0.402 RESID 114 (V): -2.006 -0.234 -0.690 0.448 0.058 -0.227 RESID 115 (D): 0.264 -0.231 0.819 -0.235 -0.226 0.202 RESID 116 (G): -1.323 ----- -1.917 0.374 ----- 0.605 RESID 117 (I): 0.388 -0.316 -0.493 0.681 -0.286 0.203 RESID 118 (E): -1.029 0.110 1.979 -0.329 0.079 -0.231 RESID 119 (K): -1.134 -0.042 0.201 -1.249 -0.930 0.115 RESID 120 (A): 3.086 0.229 0.629 0.075 -0.974 1.232 RESID 121 (G): -2.634 ----- -1.381 0.554 ----- 0.015 RESID 122 (M): -3.960 0.097 0.150 -1.674 -0.483 -0.930 RESID 123 (A): 2.359 -0.193 0.480 0.060 -0.772 0.276 RESID 124 (L): -3.488 -0.017 0.068 -0.273 0.960 0.190 RESID 125 (A): 0.230 -0.472 -1.245 0.453 0.734 -0.667 RESID 126 (K): -4.696 -0.268 -1.516 -0.088 0.067 -0.673 RESID 127 (Y): -3.175 -0.098 -1.636 -1.549 2.434 -0.916 RESID 128 (F): -0.814 -0.137 -1.236 0.269 -1.121 0.234 RESID 129 (P): ----- 0.016 -0.948 0.712 -0.529 ----- RESID 130 (W): -4.506 -0.523 -0.351 0.917 -1.002 -0.762 RESID 131 (K): 3.312 -0.041 -1.884 -0.270 0.782 0.510 RESID 132 (K): -5.928 -0.198 0.161 -0.157 -0.420 -0.793 RESID 133 (D): -0.274 -0.291 -0.334 -1.028 -1.473 -0.041 RESID 134 (D): -1.238 -0.351 -0.583 1.133 1.263 -0.103 RESID 135 (I): 2.668 -0.168 1.563 -0.583 2.905 0.166 RESID 136 (D): 3.275 0.835 0.186 -1.479 -2.952 0.356 RESID 137 (E): 2.377 -0.706 -0.138 3.442 2.265 -0.330 RESID 138 (L): -5.174 0.235 -1.110 -1.726 -2.372 0.673 RESID 139 (P): ----- -0.283 1.617 -0.017 -0.160 ----- RESID 140 (N): 1.466 0.023 -0.505 -0.888 -0.999 0.472 RESID 141 (T): -5.095 -0.513 1.769 -0.176 -0.666 -0.464 RESID 142 (I): 7.531 0.011 -0.173 0.488 -0.398 0.821 RESID 143 (S): 2.407 -0.294 0.247 -0.209 -4.065 0.262 RESID 144 (K): 2.138 0.192 -0.266 0.013 -1.210 -0.368 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 139 Average Difference: 0.925 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 150 Average Difference: 0.124 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 142 Average Difference: 0.273 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 142 Average Difference: 0.206 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 134 Average Difference: 0.264 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 139 Average Difference: 0.008 +/- 0.550 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.524 -0.207 RESID 3 (K): C 176.840 176.840 176.748 0.092 RESID 3 (K): CA 56.180 56.180 55.302 0.878 RESID 3 (K): CB 33.030 33.030 33.188 -0.159 RESID 4 (I): N 122.990 122.990 127.570 -4.580 RESID 4 (I): HA 3.919 3.919 3.629 0.290 RESID 4 (I): C 176.120 176.120 177.881 -1.761 RESID 4 (I): CA 61.530 61.530 63.992 -2.462 RESID 4 (I): CB 38.040 38.040 38.236 -0.196 RESID 4 (I): H 8.391 8.391 9.051 -0.660 RESID 5 (E): N 123.430 123.430 119.506 3.924 RESID 5 (E): HA 4.116 4.116 4.031 0.085 RESID 5 (E): C 175.830 175.830 176.639 -0.809 RESID 5 (E): CA 56.900 56.900 58.385 -1.485 RESID 5 (E): CB 29.350 29.350 29.746 -0.396 RESID 5 (E): H 8.508 8.508 8.247 0.261 RESID 6 (E): N 119.490 119.490 116.033 3.457 RESID 6 (E): HA 4.128 4.128 4.513 -0.385 RESID 6 (E): C 176.270 176.270 174.937 1.333 RESID 6 (E): CA 55.700 55.700 55.393 0.307 RESID 6 (E): CB 30.190 30.190 31.300 -1.110 RESID 6 (E): H 7.843 7.843 7.611 0.232 RESID 7 (F): N 121.090 121.090 125.873 -4.783 RESID 7 (F): HA 4.284 4.284 4.259 0.025 RESID 7 (F): C 174.810 174.810 175.153 -0.343 RESID 7 (F): CA 59.660 59.660 60.501 -0.841 RESID 7 (F): CB 39.990 39.990 39.636 0.354 RESID 7 (F): H 8.092 8.092 8.778 -0.686 RESID 8 (L): N 116.700 116.700 114.860 1.840 RESID 8 (L): HA 4.792 4.792 4.750 0.042 RESID 8 (L): C 176.940 176.940 177.265 -0.325 RESID 8 (L): CA 52.730 52.730 53.276 -0.546 RESID 8 (L): CB 45.650 45.650 43.894 1.756 RESID 8 (L): H 7.721 7.721 7.876 -0.155 RESID 9 (T): N 113.700 113.700 108.939 4.761 RESID 9 (T): HA 4.397 4.397 4.768 -0.371 RESID 9 (T): C 175.410 175.410 175.581 -0.171 RESID 9 (T): CA 60.650 60.650 59.753 0.897 RESID 9 (T): CB 70.800 70.800 71.685 -0.885 RESID 9 (T): H 9.224 9.224 8.432 0.792 RESID 10 (A): N 123.350 123.350 123.587 -0.237 RESID 10 (A): HA 4.036 4.036 4.112 -0.076 RESID 10 (A): C 181.050 181.050 179.479 1.571 RESID 10 (A): CA 55.500 55.500 54.767 0.732 RESID 10 (A): CB 17.914 17.914 18.419 -0.505 RESID 10 (A): H 8.881 8.881 9.053 -0.172 RESID 11 (E): N 117.680 117.680 118.881 -1.201 RESID 11 (E): HA 3.949 3.949 4.076 -0.127 RESID 11 (E): C 179.500 179.500 179.003 0.497 RESID 11 (E): CA 59.490 59.490 59.157 0.333 RESID 11 (E): CB 29.120 29.120 29.264 -0.144 RESID 11 (E): H 8.460 8.460 7.926 0.534 RESID 12 (E): N 121.860 121.860 119.872 1.988 RESID 12 (E): HA 3.818 3.818 4.043 -0.225 RESID 12 (E): C 178.130 178.130 179.303 -1.173 RESID 12 (E): CA 59.210 59.210 59.322 -0.112 RESID 12 (E): CB 30.800 30.800 29.640 1.161 RESID 12 (E): H 7.698 7.698 7.604 0.094 RESID 13 (E): N 118.170 118.170 118.947 -0.777 RESID 13 (E): HA 3.640 3.640 4.099 -0.459 RESID 13 (E): C 178.070 178.070 178.544 -0.474 RESID 13 (E): CA 60.539 60.539 59.067 1.472 RESID 13 (E): CB 29.130 29.130 29.560 -0.430 RESID 13 (E): H 8.493 8.493 8.559 -0.066 RESID 14 (K): N 117.980 117.980 120.508 -2.528 RESID 14 (K): HA 3.887 3.887 3.990 -0.103 RESID 14 (K): C 177.420 177.420 178.655 -1.235 RESID 14 (K): CA 59.350 59.350 59.398 -0.048 RESID 14 (K): CB 32.200 32.200 32.376 -0.176 RESID 14 (K): H 7.650 7.650 7.652 -0.002 RESID 15 (A): N 119.210 119.210 121.235 -2.025 RESID 15 (A): HA 4.098 4.098 4.059 0.039 RESID 15 (A): C 180.550 180.550 179.803 0.747 RESID 15 (A): CA 54.600 54.600 55.093 -0.493 RESID 15 (A): CB 17.790 17.790 18.343 -0.553 RESID 15 (A): H 7.362 7.362 7.647 -0.285 RESID 16 (I): N 119.990 119.990 119.141 0.849 RESID 16 (I): HA 3.493 3.493 3.583 -0.090 RESID 16 (I): C 176.510 176.510 178.250 -1.740 RESID 16 (I): CA 65.072 65.072 65.487 -0.415 RESID 16 (I): CB 37.580 37.580 38.010 -0.430 RESID 16 (I): H 7.592 7.592 7.373 0.219 RESID 17 (V): N 121.520 121.520 121.230 0.290 RESID 17 (V): HA 3.504 3.504 3.527 -0.023 RESID 17 (V): C 178.620 178.620 178.165 0.455 RESID 17 (V): CA 67.324 67.324 67.201 0.123 RESID 17 (V): CB 31.350 31.350 31.683 -0.333 RESID 17 (V): H 8.155 8.155 8.316 -0.161 RESID 18 (D): N 120.000 120.000 119.242 0.758 RESID 18 (D): HA 4.223 4.223 4.404 -0.181 RESID 18 (D): C 177.980 177.980 178.319 -0.339 RESID 18 (D): CA 57.050 57.050 57.354 -0.304 RESID 18 (D): CB 39.410 39.410 40.530 -1.120 RESID 18 (D): H 8.605 8.605 8.280 0.325 RESID 19 (A): N 122.620 122.620 122.101 0.519 RESID 19 (A): HA 4.194 4.194 4.106 0.088 RESID 19 (A): C 180.720 180.720 179.383 1.337 RESID 19 (A): CA 54.970 54.970 54.721 0.249 RESID 19 (A): CB 17.850 17.850 18.556 -0.706 RESID 19 (A): H 7.702 7.702 7.530 0.172 RESID 20 (I): N 122.620 122.620 119.531 3.089 RESID 20 (I): HA 3.309 3.309 3.608 -0.299 RESID 20 (I): C 176.740 176.740 178.393 -1.653 RESID 20 (I): CA 66.830 66.830 65.370 1.460 RESID 20 (I): CB 38.140 38.140 37.827 0.313 RESID 20 (I): H 8.234 8.234 7.655 0.579 RESID 21 (R): N 119.660 119.660 118.275 1.385 RESID 21 (R): HA 3.899 3.899 4.035 -0.136 RESID 21 (R): C 179.540 179.540 177.126 2.414 RESID 21 (R): CA 58.990 58.990 58.970 0.020 RESID 21 (R): CB 29.020 29.020 30.027 -1.007 RESID 21 (R): H 8.212 8.212 7.789 0.423 RESID 22 (D): N 118.640 118.640 116.594 2.046 RESID 22 (D): HA 4.239 4.239 4.592 -0.353 RESID 22 (D): C 179.190 179.190 176.680 2.510 RESID 22 (D): CA 57.270 57.270 55.355 1.915 RESID 22 (D): CB 39.770 39.770 40.907 -1.137 RESID 22 (D): H 8.137 8.137 7.441 0.696 RESID 23 (A): N 126.120 126.120 123.129 2.991 RESID 23 (A): HA 4.207 4.207 4.060 0.147 RESID 23 (A): C 181.060 181.060 179.469 1.591 RESID 23 (A): CA 55.430 55.430 54.950 0.480 RESID 23 (A): CB 18.690 18.690 19.055 -0.365 RESID 23 (A): H 8.500 8.500 7.832 0.668 RESID 24 (E): N 115.460 115.460 117.583 -2.123 RESID 24 (E): HA 4.213 4.213 4.295 -0.082 RESID 24 (E): C 176.390 176.390 177.631 -1.241 RESID 24 (E): CA 58.180 58.180 58.813 -0.633 RESID 24 (E): CB 28.200 28.200 29.497 -1.298 RESID 24 (E): H 8.451 8.451 7.836 0.615 RESID 25 (K): N 115.790 115.790 116.057 -0.267 RESID 25 (K): HA 3.739 3.739 3.999 -0.260 RESID 25 (K): C 176.020 176.020 176.127 -0.107 RESID 25 (K): CA 56.220 56.220 57.300 -1.080 RESID 25 (K): CB 32.070 32.070 31.816 0.254 RESID 25 (K): H 7.083 7.083 7.421 -0.338 RESID 26 (N): N 115.060 115.060 115.737 -0.677 RESID 26 (N): HA 4.749 4.749 4.774 -0.025 RESID 26 (N): C 174.280 174.280 174.014 0.266 RESID 26 (N): CA 53.050 53.050 53.514 -0.464 RESID 26 (N): CB 40.410 40.410 41.689 -1.279 RESID 26 (N): H 7.931 7.931 7.874 0.057 RESID 27 (T): N 113.430 113.430 113.031 0.399 RESID 27 (T): HA 5.507 5.507 4.861 0.646 RESID 27 (T): C 170.850 170.850 173.316 -2.466 RESID 27 (T): CA 57.130 57.130 60.732 -3.602 RESID 27 (T): CB 70.200 70.200 70.092 0.108 RESID 27 (T): H 7.619 7.619 7.637 -0.018 RESID 28 (S): N 119.450 119.450 120.556 -1.106 RESID 28 (S): HA 4.773 4.773 4.784 -0.011 RESID 28 (S): C 176.330 176.330 174.354 1.976 RESID 28 (S): CA 58.913 58.913 59.161 -0.248 RESID 28 (S): CB 64.360 64.360 63.688 0.672 RESID 28 (S): H 7.706 7.706 8.735 -1.029 RESID 29 (G): N 111.350 111.350 108.184 3.166 RESID 29 (G): C 171.210 171.210 172.933 -1.723 RESID 29 (G): CA 44.643 44.643 43.708 0.935 RESID 29 (G): H 9.011 9.011 7.555 1.456 RESID 30 (E): N 120.620 120.620 120.635 -0.015 RESID 30 (E): HA 4.867 4.867 4.744 0.123 RESID 30 (E): C 174.500 174.500 175.257 -0.757 RESID 30 (E): CA 54.320 54.320 54.419 -0.099 RESID 30 (E): CB 34.030 34.030 32.118 1.912 RESID 30 (E): H 6.897 6.897 8.539 -1.642 RESID 31 (I): N 121.650 121.650 125.051 -3.401 RESID 31 (I): HA 5.171 5.171 4.372 0.799 RESID 31 (I): C 175.550 175.550 174.471 1.079 RESID 31 (I): CA 59.740 59.740 60.723 -0.983 RESID 31 (I): CB 42.520 42.520 39.593 2.927 RESID 31 (I): H 8.546 8.546 8.321 0.225 RESID 32 (R): N 121.690 121.690 124.144 -2.454 RESID 32 (R): HA 4.951 4.951 4.810 0.141 RESID 32 (R): C 173.740 173.740 174.388 -0.648 RESID 32 (R): CA 55.220 55.220 54.750 0.470 RESID 32 (R): CB 34.720 34.720 35.404 -0.684 RESID 32 (R): H 8.751 8.751 8.626 0.125 RESID 33 (V): N 120.770 120.770 119.457 1.313 RESID 33 (V): HA 4.972 4.972 4.629 0.343 RESID 33 (V): C 173.790 173.790 173.623 0.167 RESID 33 (V): CA 59.700 59.700 61.377 -1.677 RESID 33 (V): CB 34.820 34.820 35.316 -0.496 RESID 33 (V): H 8.617 8.617 8.960 -0.343 RESID 34 (H): N 125.000 125.000 126.652 -1.652 RESID 34 (H): HA 5.743 5.743 5.277 0.466 RESID 34 (H): C 172.790 172.790 173.185 -0.395 RESID 34 (H): CA 54.370 54.370 53.990 0.380 RESID 34 (H): CB 36.840 36.840 32.549 4.291 RESID 34 (H): H 8.552 8.552 9.193 -0.641 RESID 35 (L): N 124.400 124.400 128.470 -4.070 RESID 35 (L): HA 4.800 4.800 4.639 0.161 RESID 35 (L): C 174.490 174.490 174.251 0.239 RESID 35 (L): CA 52.190 52.190 54.066 -1.876 RESID 35 (L): CB 44.880 44.880 44.832 0.048 RESID 35 (L): H 8.006 8.006 8.218 -0.212 RESID 36 (E): N 116.112 116.112 124.782 -8.670 RESID 36 (E): HA 4.573 4.573 4.572 0.001 RESID 36 (E): C 174.350 174.350 175.202 -0.852 RESID 36 (E): CA 54.130 54.130 55.224 -1.094 RESID 36 (E): CB 31.960 31.960 33.382 -1.422 RESID 36 (E): H 8.235 8.235 8.559 -0.324 RESID 37 (K): N 121.210 121.210 119.772 1.438 RESID 37 (K): HA 3.731 3.731 4.062 -0.331 RESID 37 (K): C 175.200 175.200 176.115 -0.915 RESID 37 (K): CA 61.410 61.410 59.078 2.332 RESID 37 (K): CB 33.090 33.090 33.217 -0.127 RESID 37 (K): H 9.055 9.055 8.507 0.548 RESID 38 (T): N 107.310 107.310 112.489 -5.179 RESID 38 (T): HA 4.448 4.448 4.613 -0.165 RESID 38 (T): C 171.420 171.420 173.281 -1.861 RESID 38 (T): CA 59.530 59.530 60.875 -1.345 RESID 38 (T): CB 69.570 69.570 71.946 -2.376 RESID 38 (T): H 7.480 7.480 7.743 -0.263 RESID 39 (S): N 116.050 116.050 120.725 -4.675 RESID 39 (S): HA 4.641 4.641 4.657 -0.016 RESID 39 (S): C 175.590 175.590 174.952 0.638 RESID 39 (S): CA 57.340 57.340 58.171 -0.831 RESID 39 (S): CB 64.560 64.560 63.968 0.592 RESID 39 (S): H 8.177 8.177 8.740 -0.563 RESID 40 (E): N 124.630 124.630 124.472 0.158 RESID 40 (E): HA 4.118 4.118 4.237 -0.119 RESID 40 (E): C 176.520 176.520 176.068 0.452 RESID 40 (E): CA 58.100 58.100 58.219 -0.119 RESID 40 (E): CB 29.950 29.950 30.201 -0.251 RESID 40 (E): H 8.905 8.905 8.943 -0.038 RESID 41 (I): N 113.290 113.290 114.213 -0.923 RESID 41 (I): HA 4.460 4.460 4.290 0.170 RESID 41 (I): C 175.350 175.350 174.823 0.527 RESID 41 (I): CA 59.490 59.490 58.865 0.625 RESID 41 (I): CB 40.150 40.150 40.358 -0.208 RESID 41 (I): H 7.446 7.446 7.472 -0.026 RESID 42 (D): N 122.230 122.230 121.732 0.498 RESID 42 (D): HA 4.280 4.280 4.710 -0.430 RESID 42 (D): C 177.430 177.430 177.460 -0.030 RESID 42 (D): CA 55.360 55.360 54.300 1.060 RESID 42 (D): CB 42.690 42.690 41.463 1.227 RESID 42 (D): H 8.271 8.271 8.415 -0.144 RESID 43 (V): N 122.150 122.150 124.593 -2.443 RESID 43 (V): HA 3.569 3.569 3.581 -0.012 RESID 43 (V): C 175.780 175.780 177.995 -2.215 RESID 43 (V): CA 65.420 65.420 65.810 -0.390 RESID 43 (V): CB 31.300 31.300 32.205 -0.905 RESID 43 (V): H 8.160 8.160 8.611 -0.451 RESID 44 (F): N 121.770 121.770 120.910 0.860 RESID 44 (F): HA 3.892 3.892 4.189 -0.297 RESID 44 (F): C 177.140 177.140 176.414 0.726 RESID 44 (F): CA 62.190 62.190 61.534 0.656 RESID 44 (F): CB 38.350 38.350 38.152 0.198 RESID 44 (F): H 8.101 8.101 8.331 -0.230 RESID 45 (D): N 119.540 119.540 119.103 0.437 RESID 45 (D): HA 4.106 4.106 4.199 -0.093 RESID 45 (D): C 178.380 178.380 178.896 -0.516 RESID 45 (D): CA 57.010 57.010 58.090 -1.080 RESID 45 (D): CB 37.900 37.900 40.059 -2.159 RESID 45 (D): H 7.317 7.317 8.444 -1.127 RESID 46 (R): N 119.920 119.920 120.492 -0.572 RESID 46 (R): HA 3.733 3.733 3.856 -0.123 RESID 46 (R): C 176.750 176.750 178.017 -1.267 RESID 46 (R): CA 57.136 57.136 59.177 -2.041 RESID 46 (R): CB 28.590 28.590 30.180 -1.590 RESID 46 (R): H 8.246 8.246 8.067 0.179 RESID 47 (A): N 120.910 120.910 121.852 -0.942 RESID 47 (A): HA 3.048 3.048 3.664 -0.616 RESID 47 (A): C 177.810 177.810 178.867 -1.057 RESID 47 (A): CA 55.010 55.010 54.924 0.086 RESID 47 (A): CB 17.400 17.400 18.154 -0.754 RESID 47 (A): H 7.803 7.803 8.010 -0.207 RESID 48 (M): N 115.800 115.800 118.344 -2.544 RESID 48 (M): HA 2.568 2.568 3.379 -0.811 RESID 48 (M): C 177.790 177.790 177.552 0.238 RESID 48 (M): CA 58.910 58.910 59.202 -0.292 RESID 48 (M): CB 32.750 32.750 32.178 0.572 RESID 48 (M): H 7.148 7.148 7.882 -0.734 RESID 49 (D): N 121.130 121.130 119.204 1.926 RESID 49 (D): HA 4.326 4.326 4.289 0.037 RESID 49 (D): C 178.960 178.960 178.669 0.291 RESID 49 (D): CA 57.330 57.330 57.309 0.021 RESID 49 (D): CB 40.180 40.180 40.825 -0.645 RESID 49 (D): H 7.656 7.656 7.859 -0.203 RESID 50 (V): N 122.030 122.030 120.298 1.732 RESID 50 (V): HA 3.150 3.150 3.517 -0.367 RESID 50 (V): C 176.610 176.610 177.619 -1.009 RESID 50 (V): CA 66.980 66.980 66.402 0.578 RESID 50 (V): CB 30.450 30.450 31.555 -1.105 RESID 50 (V): H 8.506 8.506 8.277 0.229 RESID 51 (F): N 120.010 120.010 120.773 -0.763 RESID 51 (F): HA 3.701 3.701 4.147 -0.446 RESID 51 (F): C 176.990 176.990 177.063 -0.073 RESID 51 (F): CA 61.610 61.610 61.706 -0.096 RESID 51 (F): CB 39.350 39.350 39.362 -0.012 RESID 51 (F): H 8.236 8.236 8.360 -0.124 RESID 52 (H): N 114.400 114.400 116.516 -2.116 RESID 52 (H): HA 4.322 4.322 4.420 -0.098 RESID 52 (H): C 179.389 179.389 178.322 1.067 RESID 52 (H): CA 59.670 59.670 59.275 0.395 RESID 52 (H): CB 28.380 28.380 30.028 -1.648 RESID 52 (H): H 7.595 7.595 8.247 -0.652 RESID 53 (N): N 125.300 125.300 119.732 5.568 RESID 53 (N): HA 4.346 4.346 4.568 -0.222 RESID 53 (N): C 177.560 177.560 177.133 0.427 RESID 53 (N): CA 56.260 56.260 55.626 0.634 RESID 53 (N): CB 38.020 38.020 38.346 -0.326 RESID 53 (N): H 9.216 9.216 8.566 0.650 RESID 54 (L): N 117.070 117.070 117.686 -0.616 RESID 54 (L): HA 4.114 4.114 4.249 -0.135 RESID 54 (L): C 175.780 175.780 175.718 0.062 RESID 54 (L): CA 54.400 54.400 55.100 -0.700 RESID 54 (L): CB 42.810 42.810 41.991 0.819 RESID 54 (L): H 8.270 8.270 7.834 0.436 RESID 55 (K): N 116.580 116.580 115.016 1.564 RESID 55 (K): HA 3.954 3.954 3.997 -0.043 RESID 55 (K): C 177.650 177.650 177.579 0.071 RESID 55 (K): CA 56.630 56.630 57.391 -0.761 RESID 55 (K): CB 28.110 28.110 29.867 -1.757 RESID 55 (K): H 7.953 7.953 7.601 0.351 RESID 56 (M): N 114.460 114.460 116.743 -2.283 RESID 56 (M): HA 3.624 3.624 3.945 -0.321 RESID 56 (M): C 174.010 174.010 176.751 -2.741 RESID 56 (M): CA 56.800 56.800 59.129 -2.329 RESID 56 (M): CB 28.620 28.620 31.580 -2.960 RESID 56 (M): H 7.496 7.496 7.555 -0.059 RESID 57 (D): N 113.610 113.610 117.892 -4.282 RESID 57 (D): HA 4.490 4.490 4.750 -0.260 RESID 57 (D): C 176.060 176.060 176.808 -0.748 RESID 57 (D): CA 53.030 53.030 54.985 -1.955 RESID 57 (D): CB 38.940 38.940 39.987 -1.047 RESID 57 (D): H 8.921 8.921 8.329 0.592 RESID 58 (N): N 119.880 119.880 119.937 -0.057 RESID 58 (N): HA 4.885 4.885 4.707 0.178 RESID 58 (N): C 174.060 174.060 174.038 0.022 RESID 58 (N): CA 52.190 52.190 53.152 -0.962 RESID 58 (N): CB 37.230 37.230 37.760 -0.530 RESID 58 (N): H 7.070 7.070 7.481 -0.411 RESID 59 (T): N 108.570 108.570 117.796 -9.226 RESID 59 (T): HA 4.449 4.449 4.527 -0.078 RESID 59 (T): C 175.810 175.810 174.783 1.027 RESID 59 (T): CA 59.600 59.600 60.596 -0.996 RESID 59 (T): CB 70.900 70.900 71.185 -0.285 RESID 59 (T): H 7.636 7.636 7.677 -0.041 RESID 60 (K): N 126.400 126.400 127.899 -1.499 RESID 60 (K): HA 3.923 3.923 4.045 -0.122 RESID 60 (K): C 179.030 179.030 177.163 1.867 RESID 60 (K): CA 59.600 59.600 59.237 0.363 RESID 60 (K): CB 32.480 32.480 32.270 0.210 RESID 60 (K): H 10.322 10.322 8.849 1.473 RESID 61 (L): N 114.780 114.780 117.047 -2.267 RESID 61 (L): HA 4.430 4.430 4.464 -0.034 RESID 61 (L): C 175.660 175.660 175.751 -0.091 RESID 61 (L): CA 52.830 52.830 54.113 -1.283 RESID 61 (L): CB 40.470 40.470 41.958 -1.488 RESID 61 (L): H 8.555 8.555 7.871 0.684 RESID 62 (Q): N 116.490 116.490 115.563 0.927 RESID 62 (Q): HA 3.715 3.715 4.028 -0.313 RESID 62 (Q): C 175.060 175.060 174.185 0.875 RESID 62 (Q): CA 56.440 56.440 56.494 -0.054 RESID 62 (Q): CB 26.480 26.480 26.604 -0.124 RESID 62 (Q): H 7.526 7.526 7.861 -0.335 RESID 63 (N): N 114.760 114.760 114.250 0.510 RESID 63 (N): HA 4.352 4.352 4.831 -0.479 RESID 63 (N): C 173.790 173.790 174.865 -1.075 RESID 63 (N): CA 50.680 50.680 51.935 -1.255 RESID 63 (N): CB 35.110 35.110 38.959 -3.849 RESID 63 (N): H 8.243 8.243 8.160 0.083 RESID 64 (G): N 105.820 105.820 108.177 -2.357 RESID 64 (G): C 172.650 172.650 172.807 -0.157 RESID 64 (G): CA 44.136 44.136 44.293 -0.157 RESID 64 (G): H 8.618 8.618 7.804 0.814 RESID 65 (V): N 120.490 120.490 125.255 -4.765 RESID 65 (V): HA 4.814 4.814 4.855 -0.041 RESID 65 (V): C 172.610 172.610 174.496 -1.886 RESID 65 (V): CA 60.890 60.890 61.391 -0.501 RESID 65 (V): CB 35.570 35.570 34.507 1.063 RESID 65 (V): H 9.053 9.053 9.193 -0.140 RESID 66 (L): N 127.740 127.740 128.611 -0.871 RESID 66 (L): HA 5.097 5.097 5.266 -0.169 RESID 66 (L): C 175.120 175.120 174.961 0.159 RESID 66 (L): CA 51.870 51.870 53.799 -1.929 RESID 66 (L): CB 47.520 47.520 46.321 1.199 RESID 66 (L): H 9.245 9.245 9.367 -0.122 RESID 67 (I): N 126.030 126.030 128.187 -2.157 RESID 67 (I): HA 4.484 4.484 4.740 -0.256 RESID 67 (I): C 173.290 173.290 175.282 -1.992 RESID 67 (I): CA 61.090 61.090 60.639 0.451 RESID 67 (I): CB 37.480 37.480 37.551 -0.071 RESID 67 (I): H 8.974 8.974 8.853 0.121 RESID 68 (Y): N 129.400 129.400 130.661 -1.261 RESID 68 (Y): HA 4.887 4.887 5.160 -0.273 RESID 68 (Y): C 174.140 174.140 174.045 0.095 RESID 68 (Y): CA 56.990 56.990 57.827 -0.837 RESID 68 (Y): CB 40.790 40.790 39.258 1.532 RESID 68 (Y): H 8.999 8.999 8.973 0.026 RESID 69 (V): N 126.790 126.790 128.685 -1.895 RESID 69 (V): HA 4.401 4.401 4.584 -0.183 RESID 69 (V): C 172.350 172.350 173.506 -1.156 RESID 69 (V): CA 60.810 60.810 60.460 0.350 RESID 69 (V): CB 34.360 34.360 35.246 -0.886 RESID 69 (V): H 8.378 8.378 8.752 -0.374 RESID 70 (A): N 129.770 129.770 129.788 -0.018 RESID 70 (A): HA 4.592 4.592 4.998 -0.406 RESID 70 (A): C 177.620 177.620 177.905 -0.285 RESID 70 (A): CA 49.210 49.210 49.892 -0.682 RESID 70 (A): CB 17.470 17.470 19.086 -1.616 RESID 70 (A): H 8.078 8.078 8.749 -0.671 RESID 71 (V): N 120.880 120.880 120.192 0.688 RESID 71 (V): HA 2.847 2.847 3.441 -0.594 RESID 71 (V): C 178.310 178.310 176.632 1.678 RESID 71 (V): CA 66.030 66.030 64.636 1.394 RESID 71 (V): CB 32.110 32.110 31.058 1.052 RESID 71 (V): H 8.597 8.597 8.528 0.069 RESID 72 (E): N 119.350 119.350 120.549 -1.199 RESID 72 (E): HA 3.955 3.955 4.249 -0.294 RESID 72 (E): C 177.650 177.650 177.633 0.017 RESID 72 (E): CA 59.260 59.260 58.197 1.062 RESID 72 (E): CB 28.940 28.940 29.970 -1.030 RESID 72 (E): H 9.107 9.107 7.937 1.170 RESID 73 (D): N 115.250 115.250 117.777 -2.527 RESID 73 (D): HA 4.544 4.544 4.678 -0.134 RESID 73 (D): C 175.460 175.460 176.173 -0.713 RESID 73 (D): CA 54.030 54.030 54.219 -0.189 RESID 73 (D): CB 41.350 41.350 41.565 -0.214 RESID 73 (D): H 7.039 7.039 7.542 -0.503 RESID 74 (K): N 115.850 115.850 117.999 -2.149 RESID 74 (K): HA 3.502 3.502 3.963 -0.461 RESID 74 (K): C 174.920 174.920 175.751 -0.831 RESID 74 (K): CA 57.180 57.180 57.573 -0.393 RESID 74 (K): CB 29.100 29.100 31.233 -2.134 RESID 74 (K): H 8.012 8.012 8.432 -0.420 RESID 75 (T): N 111.710 111.710 109.022 2.688 RESID 75 (T): HA 4.725 4.725 4.902 -0.177 RESID 75 (T): C 172.150 172.150 173.130 -0.980 RESID 75 (T): CA 60.740 60.740 60.437 0.303 RESID 75 (T): CB 70.900 70.900 71.114 -0.214 RESID 75 (T): H 7.763 7.763 7.606 0.157 RESID 76 (F): N 117.220 117.220 117.673 -0.453 RESID 76 (F): HA 5.968 5.968 5.711 0.257 RESID 76 (F): C 173.250 173.250 173.532 -0.282 RESID 76 (F): CA 54.920 54.920 55.697 -0.777 RESID 76 (F): CB 42.780 42.780 41.853 0.927 RESID 76 (F): H 7.992 7.992 8.244 -0.252 RESID 77 (V): N 120.030 120.030 121.522 -1.492 RESID 77 (V): HA 4.015 4.015 4.455 -0.440 RESID 77 (V): C 173.310 173.310 174.394 -1.084 RESID 77 (V): CA 60.840 60.840 61.075 -0.235 RESID 77 (V): CB 37.410 37.410 35.966 1.444 RESID 77 (V): H 9.447 9.447 9.251 0.196 RESID 78 (I): N 125.240 125.240 125.948 -0.708 RESID 78 (I): HA 4.433 4.433 4.917 -0.484 RESID 78 (I): C 174.090 174.090 175.629 -1.539 RESID 78 (I): CA 60.081 60.081 60.050 0.031 RESID 78 (I): CB 38.340 38.340 39.602 -1.262 RESID 78 (I): H 8.155 8.155 8.515 -0.360 RESID 79 (Y): N 130.130 130.130 129.761 0.369 RESID 79 (Y): HA 4.422 4.422 5.039 -0.617 RESID 79 (Y): C 172.740 172.740 174.146 -1.406 RESID 79 (Y): CA 57.390 57.390 56.605 0.785 RESID 79 (Y): CB 40.820 40.820 42.750 -1.930 RESID 79 (Y): H 9.328 9.328 9.359 -0.031 RESID 80 (G): N 114.140 114.140 111.831 2.309 RESID 80 (G): C 171.090 171.090 172.259 -1.169 RESID 80 (G): CA 42.860 42.860 44.467 -1.607 RESID 80 (G): H 7.837 7.837 7.419 0.418 RESID 81 (D): N 115.660 115.660 120.963 -5.303 RESID 81 (D): HA 4.248 4.248 4.479 -0.231 RESID 81 (D): C 176.980 176.980 177.982 -1.002 RESID 81 (D): CA 51.950 51.950 53.235 -1.285 RESID 81 (D): CB 41.260 41.260 42.935 -1.675 RESID 81 (D): H 7.633 7.633 8.461 -0.828 RESID 82 (K): N 120.470 120.470 122.875 -2.405 RESID 82 (K): HA 3.764 3.764 3.943 -0.179 RESID 82 (K): C 176.350 176.350 178.731 -2.381 RESID 82 (K): CA 59.290 59.290 59.610 -0.320 RESID 82 (K): CB 33.720 33.720 32.484 1.236 RESID 82 (K): H 9.212 9.212 8.549 0.663 RESID 83 (G): N 105.260 105.260 105.999 -0.739 RESID 83 (G): C 176.540 176.540 175.223 1.317 RESID 83 (G): CA 46.260 46.260 46.582 -0.322 RESID 83 (G): H 8.367 8.367 8.056 0.311 RESID 84 (I): N 117.510 117.510 121.198 -3.688 RESID 84 (I): HA 3.644 3.644 3.827 -0.183 RESID 84 (I): C 177.010 177.010 177.218 -0.208 RESID 84 (I): CA 63.636 63.636 64.344 -0.708 RESID 84 (I): CB 38.820 38.820 38.211 0.610 RESID 84 (I): H 7.040 7.040 7.477 -0.437 RESID 85 (N): N 117.400 117.400 118.845 -1.445 RESID 85 (N): HA 4.115 4.115 4.403 -0.288 RESID 85 (N): C 176.600 176.600 176.677 -0.077 RESID 85 (N): CA 55.840 55.840 56.562 -0.722 RESID 85 (N): CB 37.720 37.720 38.524 -0.804 RESID 85 (N): H 7.351 7.351 7.809 -0.458 RESID 86 (D): N 115.890 115.890 118.754 -2.864 RESID 86 (D): HA 4.391 4.391 4.608 -0.217 RESID 86 (D): C 177.240 177.240 177.566 -0.326 RESID 86 (D): CA 56.260 56.260 56.042 0.218 RESID 86 (D): CB 41.200 41.200 41.232 -0.032 RESID 86 (D): H 8.377 8.377 8.202 0.175 RESID 87 (V): N 109.640 109.640 112.720 -3.080 RESID 87 (V): HA 4.473 4.473 4.385 0.088 RESID 87 (V): C 175.780 175.780 175.509 0.271 RESID 87 (V): CA 61.320 61.320 62.677 -1.357 RESID 87 (V): CB 34.170 34.170 33.828 0.342 RESID 87 (V): H 7.196 7.196 7.585 -0.389 RESID 88 (V): N 113.200 113.200 114.321 -1.121 RESID 88 (V): HA 3.789 3.789 4.028 -0.239 RESID 88 (V): C 175.760 175.760 174.653 1.107 RESID 88 (V): CA 60.640 60.640 59.690 0.950 RESID 88 (V): CB 32.970 32.970 33.439 -0.469 RESID 88 (V): H 6.921 6.921 7.756 -0.835 RESID 89 (S): N 114.460 114.460 116.098 -1.638 RESID 89 (S): HA 4.546 4.546 4.832 -0.286 RESID 89 (S): C 175.720 175.720 175.032 0.688 RESID 89 (S): CA 57.330 57.330 56.774 0.556 RESID 89 (S): CB 64.500 64.500 66.403 -1.903 RESID 89 (S): H 7.738 7.738 8.247 -0.509 RESID 90 (D): N 120.250 120.250 123.844 -3.594 RESID 90 (D): HA 4.361 4.361 4.402 -0.041 RESID 90 (D): C 176.630 176.630 178.298 -1.668 RESID 90 (D): CA 57.050 57.050 57.287 -0.237 RESID 90 (D): CB 40.540 40.540 40.580 -0.040 RESID 90 (D): H 8.687 8.687 8.868 -0.181 RESID 91 (D): N 116.800 116.800 118.686 -1.886 RESID 91 (D): HA 4.605 4.605 4.510 0.095 RESID 91 (D): C 177.610 177.610 177.904 -0.294 RESID 91 (D): CA 52.890 52.890 57.264 -4.374 RESID 91 (D): CB 40.230 40.230 40.693 -0.463 RESID 91 (D): H 8.250 8.250 8.662 -0.412 RESID 92 (F): N 122.130 122.130 121.128 1.002 RESID 92 (F): HA 3.857 3.857 4.401 -0.544 RESID 92 (F): C 177.040 177.040 176.429 0.611 RESID 92 (F): CA 61.910 61.910 60.828 1.082 RESID 92 (F): CB 40.696 40.696 39.822 0.874 RESID 92 (F): H 7.564 7.564 8.079 -0.515 RESID 93 (W): N 113.980 113.980 119.596 -5.616 RESID 93 (W): HA 4.726 4.726 4.511 0.215 RESID 93 (W): C 176.420 176.420 178.250 -1.830 RESID 93 (W): CA 56.020 56.020 59.857 -3.837 RESID 93 (W): CB 29.990 29.990 29.152 0.838 RESID 93 (W): H 8.532 8.532 7.964 0.568 RESID 94 (D): N 122.120 122.120 119.494 2.626 RESID 94 (D): HA 4.228 4.228 4.438 -0.210 RESID 94 (D): C 178.550 178.550 178.726 -0.176 RESID 94 (D): CA 59.120 59.120 58.164 0.956 RESID 94 (D): CB 39.140 39.140 40.431 -1.291 RESID 94 (D): H 7.904 7.904 8.813 -0.909 RESID 95 (T): N 111.200 111.200 115.499 -4.299 RESID 95 (T): HA 4.004 4.004 4.040 -0.036 RESID 95 (T): C 177.630 177.630 176.498 1.132 RESID 95 (T): CA 65.560 65.560 66.890 -1.330 RESID 95 (T): CB 68.230 68.230 68.612 -0.382 RESID 95 (T): H 8.559 8.559 7.599 0.960 RESID 96 (T): N 123.230 123.230 118.784 4.446 RESID 96 (T): HA 3.725 3.725 3.893 -0.168 RESID 96 (T): C 175.410 175.410 176.689 -1.279 RESID 96 (T): CA 68.286 68.286 66.862 1.424 RESID 96 (T): CB 68.200 68.200 68.463 -0.263 RESID 96 (T): H 7.991 7.991 7.595 0.397 RESID 97 (R): N 119.960 119.960 121.031 -1.071 RESID 97 (R): HA 3.829 3.829 4.084 -0.255 RESID 97 (R): C 178.320 178.320 178.756 -0.436 RESID 97 (R): CA 60.390 60.390 60.063 0.327 RESID 97 (R): CB 29.870 29.870 30.205 -0.335 RESID 97 (R): H 8.825 8.825 8.225 0.600 RESID 98 (N): N 115.680 115.680 118.560 -2.880 RESID 98 (N): HA 4.390 4.390 4.511 -0.121 RESID 98 (N): C 176.620 176.620 177.422 -0.802 RESID 98 (N): CA 56.050 56.050 56.435 -0.385 RESID 98 (N): CB 38.220 38.220 38.330 -0.110 RESID 98 (N): H 8.508 8.508 8.395 0.113 RESID 99 (A): N 120.830 120.830 123.251 -2.421 RESID 99 (A): HA 4.020 4.020 4.011 0.009 RESID 99 (A): C 179.800 179.800 179.892 -0.092 RESID 99 (A): CA 54.770 54.770 55.048 -0.278 RESID 99 (A): CB 18.110 18.110 18.550 -0.440 RESID 99 (A): H 7.447 7.447 8.016 -0.569 RESID 100 (I): N 116.240 116.240 119.146 -2.906 RESID 100 (I): HA 3.203 3.203 3.441 -0.238 RESID 100 (I): C 178.050 178.050 177.503 0.547 RESID 100 (I): CA 64.550 64.550 65.194 -0.643 RESID 100 (I): CB 37.640 37.640 37.376 0.264 RESID 100 (I): H 7.339 7.339 7.666 -0.327 RESID 101 (Q): N 118.750 118.750 119.827 -1.077 RESID 101 (Q): HA 3.917 3.917 3.782 0.135 RESID 101 (Q): C 177.870 177.870 178.564 -0.694 RESID 101 (Q): CA 59.200 59.200 59.361 -0.161 RESID 101 (Q): CB 28.860 28.860 28.971 -0.111 RESID 101 (Q): H 8.359 8.359 8.111 0.248 RESID 102 (L): N 117.790 117.790 118.860 -1.070 RESID 102 (L): HA 3.951 3.951 4.117 -0.166 RESID 102 (L): C 179.550 179.550 179.474 0.076 RESID 102 (L): CA 58.190 58.190 58.395 -0.205 RESID 102 (L): CB 42.320 42.320 41.432 0.888 RESID 102 (L): H 8.119 8.119 8.546 -0.427 RESID 103 (Q): N 113.650 113.650 117.769 -4.119 RESID 103 (Q): HA 4.426 4.426 4.132 0.294 RESID 103 (Q): C 179.680 179.680 178.930 0.750 RESID 103 (Q): CA 56.550 56.550 58.294 -1.744 RESID 103 (Q): CB 27.480 27.480 28.600 -1.120 RESID 103 (Q): H 6.636 6.636 7.700 -1.064 RESID 104 (F): N 123.740 123.740 121.177 2.563 RESID 104 (F): HA 3.895 3.895 4.309 -0.414 RESID 104 (F): C 180.130 180.130 177.831 2.299 RESID 104 (F): CA 59.760 59.760 61.568 -1.808 RESID 104 (F): CB 36.620 36.620 38.838 -2.218 RESID 104 (F): H 9.161 9.161 8.791 0.370 RESID 105 (K): N 119.280 119.280 116.703 2.577 RESID 105 (K): HA 4.126 4.126 4.122 0.004 RESID 105 (K): C 177.290 177.290 178.323 -1.033 RESID 105 (K): CA 58.913 58.913 58.586 0.327 RESID 105 (K): CB 31.920 31.920 32.111 -0.192 RESID 105 (K): H 8.519 8.519 8.307 0.212 RESID 106 (Q): N 114.530 114.530 116.271 -1.741 RESID 106 (Q): HA 4.415 4.415 4.264 0.151 RESID 106 (Q): C 175.450 175.450 176.929 -1.479 RESID 106 (Q): CA 54.850 54.850 56.373 -1.524 RESID 106 (Q): CB 30.010 30.010 29.970 0.040 RESID 106 (Q): H 6.934 6.934 7.496 -0.562 RESID 107 (G): N 106.800 106.800 106.444 0.356 RESID 107 (G): C 173.140 173.140 173.960 -0.820 RESID 107 (G): CA 44.930 44.930 44.390 0.540 RESID 107 (G): H 7.722 7.722 8.065 -0.343 RESID 108 (N): N 120.230 120.230 120.818 -0.588 RESID 108 (N): HA 4.827 4.827 4.695 0.132 RESID 108 (N): C 174.820 174.820 174.762 0.058 RESID 108 (N): CA 50.520 50.520 50.520 0.000 RESID 108 (N): CB 37.090 37.090 37.081 0.009 RESID 108 (N): H 7.654 7.654 8.133 -0.479 RESID 109 (F): N 122.130 122.130 120.686 1.444 RESID 109 (F): HA 4.038 4.038 3.654 0.384 RESID 109 (F): C 177.270 177.270 177.628 -0.358 RESID 109 (F): CA 60.670 60.670 61.262 -0.592 RESID 109 (F): CB 38.220 38.220 37.939 0.281 RESID 109 (F): H 7.231 7.231 6.536 0.695 RESID 110 (K): N 118.670 118.670 119.495 -0.825 RESID 110 (K): HA 3.610 3.610 3.841 -0.231 RESID 110 (K): C 177.680 177.680 178.572 -0.892 RESID 110 (K): CA 60.050 60.050 60.108 -0.058 RESID 110 (K): CB 29.680 29.680 31.923 -2.243 RESID 110 (K): H 8.727 8.727 8.527 0.200 RESID 111 (Q): N 117.980 117.980 117.850 0.130 RESID 111 (Q): HA 3.491 3.491 4.120 -0.629 RESID 111 (Q): C 177.640 177.640 178.619 -0.979 RESID 111 (Q): CA 57.530 57.530 58.625 -1.095 RESID 111 (Q): CB 28.460 28.460 28.595 -0.135 RESID 111 (Q): H 8.442 8.442 7.844 0.598 RESID 112 (G): N 103.740 103.740 108.776 -5.036 RESID 112 (G): C 173.970 173.970 176.073 -2.103 RESID 112 (G): CA 48.730 48.730 47.101 1.629 RESID 112 (G): H 8.196 8.196 8.120 0.076 RESID 113 (L): N 119.640 119.640 123.174 -3.534 RESID 113 (L): HA 3.868 3.868 3.947 -0.079 RESID 113 (L): C 177.480 177.480 179.067 -1.587 RESID 113 (L): CA 58.150 58.150 58.148 0.003 RESID 113 (L): CB 41.920 41.920 41.981 -0.061 RESID 113 (L): H 7.614 7.614 7.979 -0.365 RESID 114 (V): N 118.510 118.510 120.392 -1.882 RESID 114 (V): HA 3.269 3.269 3.504 -0.235 RESID 114 (V): C 177.330 177.330 178.206 -0.876 RESID 114 (V): CA 67.787 67.787 67.182 0.605 RESID 114 (V): CB 31.600 31.600 31.513 0.087 RESID 114 (V): H 8.284 8.284 8.523 -0.239 RESID 115 (D): N 119.440 119.440 119.558 -0.118 RESID 115 (D): HA 4.261 4.261 4.441 -0.180 RESID 115 (D): C 179.840 179.840 178.842 0.998 RESID 115 (D): CA 56.950 56.950 57.119 -0.169 RESID 115 (D): CB 39.840 39.840 40.175 -0.335 RESID 115 (D): H 8.724 8.724 8.579 0.145 RESID 116 (G): N 107.280 107.280 108.406 -1.126 RESID 116 (G): C 174.130 174.130 176.279 -2.149 RESID 116 (G): CA 47.190 47.190 46.964 0.226 RESID 116 (G): H 8.370 8.370 8.073 0.297 RESID 117 (I): N 123.350 123.350 122.308 1.042 RESID 117 (I): HA 3.307 3.307 3.649 -0.342 RESID 117 (I): C 176.750 176.750 177.355 -0.605 RESID 117 (I): CA 66.168 66.168 65.267 0.901 RESID 117 (I): CB 37.760 37.760 37.945 -0.185 RESID 117 (I): H 8.573 8.573 8.624 -0.051 RESID 118 (E): N 119.220 119.220 121.452 -2.232 RESID 118 (E): HA 4.003 4.003 3.854 0.149 RESID 118 (E): C 180.600 180.600 178.596 2.004 RESID 118 (E): CA 59.472 59.472 60.143 -0.671 RESID 118 (E): CB 29.310 29.310 29.502 -0.192 RESID 118 (E): H 7.998 7.998 8.187 -0.189 RESID 119 (K): N 118.270 118.270 118.873 -0.603 RESID 119 (K): HA 3.897 3.897 4.010 -0.113 RESID 119 (K): C 179.040 179.040 179.091 -0.051 RESID 119 (K): CA 58.090 58.090 59.318 -1.228 RESID 119 (K): CB 31.340 31.340 32.322 -0.981 RESID 119 (K): H 7.846 7.846 8.046 -0.201 RESID 120 (A): N 125.280 125.280 122.371 2.909 RESID 120 (A): HA 4.195 4.195 3.918 0.277 RESID 120 (A): C 180.230 180.230 179.490 0.740 RESID 120 (A): CA 55.040 55.040 55.081 -0.041 RESID 120 (A): CB 17.380 17.380 18.299 -0.919 RESID 120 (A): H 9.092 9.092 8.137 0.955 RESID 121 (G): N 104.130 104.130 106.869 -2.739 RESID 121 (G): C 174.930 174.930 176.398 -1.468 RESID 121 (G): CA 47.590 47.590 47.112 0.478 RESID 121 (G): H 8.606 8.606 8.266 0.340 RESID 122 (M): N 117.000 117.000 120.244 -3.244 RESID 122 (M): HA 4.183 4.183 4.135 0.048 RESID 122 (M): C 178.500 178.500 177.981 0.519 RESID 122 (M): CA 57.470 57.470 58.887 -1.417 RESID 122 (M): CB 32.200 32.200 32.748 -0.548 RESID 122 (M): H 7.284 7.284 8.396 -1.112 RESID 123 (A): N 124.060 124.060 120.473 3.587 RESID 123 (A): HA 4.076 4.076 4.399 -0.323 RESID 123 (A): C 180.880 180.880 180.381 0.499 RESID 123 (A): CA 54.760 54.760 54.347 0.413 RESID 123 (A): CB 17.590 17.590 19.003 -1.413 RESID 123 (A): H 8.308 8.308 7.640 0.668 RESID 124 (L): N 117.060 117.060 120.921 -3.861 RESID 124 (L): HA 4.270 4.270 4.265 0.005 RESID 124 (L): C 179.170 179.170 178.866 0.304 RESID 124 (L): CA 57.840 57.840 57.978 -0.138 RESID 124 (L): CB 42.920 42.920 41.868 1.052 RESID 124 (L): H 8.871 8.871 8.887 -0.016 RESID 125 (A): N 120.950 120.950 120.212 0.738 RESID 125 (A): HA 3.956 3.956 4.456 -0.500 RESID 125 (A): C 177.740 177.740 179.141 -1.401 RESID 125 (A): CA 55.220 55.220 54.493 0.727 RESID 125 (A): CB 19.180 19.180 18.377 0.803 RESID 125 (A): H 7.829 7.829 8.452 -0.623 RESID 126 (K): N 113.320 113.320 118.396 -5.076 RESID 126 (K): HA 3.798 3.798 4.068 -0.270 RESID 126 (K): C 176.550 176.550 177.880 -1.330 RESID 126 (K): CA 58.490 58.490 58.641 -0.150 RESID 126 (K): CB 32.620 32.620 32.609 0.011 RESID 126 (K): H 6.971 6.971 7.742 -0.771 RESID 127 (Y): N 113.850 113.850 117.159 -3.309 RESID 127 (Y): HA 4.067 4.067 4.278 -0.211 RESID 127 (Y): C 174.390 174.390 176.650 -2.260 RESID 127 (Y): CA 58.770 58.770 60.676 -1.906 RESID 127 (Y): CB 41.930 41.930 39.555 2.375 RESID 127 (Y): H 6.817 6.817 7.664 -0.847 RESID 128 (F): N 116.130 116.130 117.363 -1.233 RESID 128 (F): HA 4.907 4.907 5.080 -0.173 RESID 128 (F): C 172.450 172.450 173.534 -1.084 RESID 128 (F): CA 55.003 55.003 55.011 -0.009 RESID 128 (F): CB 38.550 38.550 39.956 -1.405 RESID 128 (F): H 8.688 8.688 8.657 0.031 RESID 129 (P): HA 4.680 4.680 4.633 0.047 RESID 129 (P): C 175.720 175.720 176.163 -0.443 RESID 129 (P): CA 63.382 63.382 62.675 0.707 RESID 129 (P): CB 31.810 31.810 32.525 -0.715 RESID 130 (W): N 123.170 123.170 125.505 -2.335 RESID 130 (W): HA 4.031 4.031 4.737 -0.706 RESID 130 (W): C 175.310 175.310 176.082 -0.772 RESID 130 (W): CA 59.510 59.510 57.595 1.915 RESID 130 (W): CB 29.300 29.300 30.095 -0.795 RESID 130 (W): H 7.910 7.910 8.593 -0.683 RESID 131 (K): N 127.060 127.060 127.992 -0.932 RESID 131 (K): HA 4.260 4.260 4.290 -0.030 RESID 131 (K): C 174.450 174.450 176.417 -1.967 RESID 131 (K): CA 53.240 53.240 54.709 -1.469 RESID 131 (K): CB 35.250 35.250 34.272 0.978 RESID 131 (K): H 8.097 8.097 7.976 0.121 RESID 132 (K): N 116.250 116.250 120.881 -4.631 RESID 132 (K): HA 3.398 3.398 3.321 0.077 RESID 132 (K): C 176.550 176.550 176.187 0.363 RESID 132 (K): CA 58.140 58.140 57.749 0.391 RESID 132 (K): CB 31.880 31.880 32.279 -0.400 RESID 132 (K): H 7.761 7.761 8.499 -0.738 RESID 133 (D): N 116.600 116.600 116.148 0.452 RESID 133 (D): HA 4.351 4.351 4.547 -0.196 RESID 133 (D): C 175.320 175.320 175.775 -0.455 RESID 133 (D): CA 52.520 52.520 52.982 -0.462 RESID 133 (D): CB 38.720 38.720 39.986 -1.266 RESID 133 (D): H 7.633 7.633 7.574 0.059 RESID 134 (D): N 119.140 119.140 121.039 -1.899 RESID 134 (D): HA 3.989 3.989 4.395 -0.406 RESID 134 (D): C 175.500 175.500 176.377 -0.877 RESID 134 (D): CA 56.410 56.410 54.685 1.725 RESID 134 (D): CB 42.740 42.740 41.701 1.039 RESID 134 (D): H 7.251 7.251 7.234 0.017 RESID 135 (I): N 123.230 123.230 117.787 5.443 RESID 135 (I): HA 4.301 4.301 4.564 -0.263 RESID 135 (I): C 176.300 176.300 174.072 2.228 RESID 135 (I): CA 58.640 58.640 59.401 -0.761 RESID 135 (I): CB 40.800 40.800 40.901 -0.101 RESID 135 (I): H 8.351 8.351 7.962 0.390 RESID 136 (D): N 131.670 131.670 122.857 8.813 RESID 136 (D): HA 5.640 5.640 4.980 0.660 RESID 136 (D): C 176.150 176.150 175.310 0.840 RESID 136 (D): CA 52.560 52.560 52.983 -0.423 RESID 136 (D): CB 38.180 38.180 41.646 -3.466 RESID 136 (D): H 9.036 9.036 8.272 0.764 RESID 137 (E): N 125.270 125.270 123.563 1.707 RESID 137 (E): HA 3.735 3.735 4.377 -0.642 RESID 137 (E): C 176.110 176.110 176.212 -0.102 RESID 137 (E): CA 59.490 59.490 56.919 2.571 RESID 137 (E): CB 32.880 32.880 30.958 1.922 RESID 137 (E): H 8.435 8.435 9.299 -0.864 RESID 138 (L): N 117.210 117.210 121.008 -3.798 RESID 138 (L): HA 4.960 4.960 4.689 0.271 RESID 138 (L): C 173.560 173.560 174.638 -1.078 RESID 138 (L): CA 50.310 50.310 51.634 -1.324 RESID 138 (L): CB 41.350 41.350 43.020 -1.670 RESID 138 (L): H 8.308 8.308 8.130 0.178 RESID 139 (P): HA 4.335 4.335 4.630 -0.295 RESID 139 (P): C 177.700 177.700 176.887 0.813 RESID 139 (P): CA 62.550 62.550 62.021 0.529 RESID 139 (P): CB 32.520 32.520 32.718 -0.198 RESID 140 (N): N 120.930 120.930 120.943 -0.013 RESID 140 (N): HA 4.730 4.730 4.763 -0.033 RESID 140 (N): C 174.460 174.460 174.851 -0.391 RESID 140 (N): CA 52.790 52.790 53.181 -0.390 RESID 140 (N): CB 38.520 38.520 37.463 1.057 RESID 140 (N): H 9.213 9.213 8.716 0.497 RESID 141 (T): N 107.730 107.730 114.116 -6.386 RESID 141 (T): HA 3.853 3.853 4.399 -0.546 RESID 141 (T): C 176.410 176.410 173.607 2.803 RESID 141 (T): CA 61.560 61.560 60.369 1.191 RESID 141 (T): CB 69.450 69.450 70.089 -0.639 RESID 141 (T): H 7.003 7.003 7.593 -0.590 RESID 142 (I): N 129.530 129.530 123.129 6.401 RESID 142 (I): HA 3.976 3.976 4.123 -0.147 RESID 142 (I): C 176.020 176.020 176.007 0.013 RESID 142 (I): CA 62.150 62.150 59.704 2.446 RESID 142 (I): CB 37.890 37.890 37.677 0.213 RESID 142 (I): H 9.030 9.030 8.397 0.633 RESID 143 (S): N 124.630 124.630 123.578 1.052 RESID 143 (S): HA 4.481 4.481 4.754 -0.273 RESID 143 (S): C 172.920 172.920 172.998 -0.078 RESID 143 (S): CA 57.120 57.120 57.649 -0.529 RESID 143 (S): CB 60.710 60.710 64.650 -3.940 RESID 143 (S): H 8.709 8.709 8.859 -0.150 RESID 144 (K): N 126.170 126.170 123.746 2.424 RESID 144 (K): HA 4.954 4.954 4.560 0.394 RESID 144 (K): C 175.910 175.910 176.296 -0.386 RESID 144 (K): CA 54.580 54.580 54.930 -0.350 RESID 144 (K): CB 35.170 35.170 35.722 -0.552 RESID 144 (K): H 8.043 8.043 8.421 -0.378 N HA C CA CB H RESID 4 (I): -4.580 0.290 -1.761 -2.462 -0.196 -0.660 RESID 5 (E): 3.924 0.085 -0.809 -1.485 -0.396 0.261 RESID 6 (E): 3.457 -0.385 1.333 0.307 -1.110 0.232 RESID 7 (F): -4.783 0.025 -0.343 -0.841 0.354 -0.686 RESID 8 (L): 1.840 0.042 -0.325 -0.546 1.756 -0.155 RESID 9 (T): 4.761 -0.371 -0.171 0.897 -0.885 0.792 RESID 10 (A): -0.237 -0.076 1.571 0.732 -0.505 -0.172 RESID 11 (E): -1.201 -0.127 0.497 0.333 -0.144 0.534 RESID 12 (E): 1.988 -0.225 -1.173 -0.112 1.161 0.094 RESID 13 (E): -0.777 -0.459 -0.474 1.472 -0.430 -0.066 RESID 14 (K): -2.528 -0.103 -1.235 -0.048 -0.176 -0.002 RESID 15 (A): -2.025 0.039 0.747 -0.493 -0.553 -0.285 RESID 16 (I): 0.849 -0.090 -1.740 -0.415 -0.430 0.219 RESID 17 (V): 0.290 -0.023 0.455 0.123 -0.333 -0.161 RESID 18 (D): 0.758 -0.181 -0.339 -0.304 -1.120 0.325 RESID 19 (A): 0.519 0.088 1.337 0.249 -0.706 0.172 RESID 20 (I): 3.089 -0.299 -1.653 1.460 0.313 0.579 RESID 21 (R): 1.385 -0.136 2.414 0.020 -1.007 0.423 RESID 22 (D): 2.046 -0.353 2.510 1.915 -1.137 0.696 RESID 23 (A): 2.991 0.147 1.591 0.480 -0.365 0.668 RESID 24 (E): -2.123 -0.082 -1.241 -0.633 -1.298 0.615 RESID 25 (K): -0.267 -0.260 -0.107 -1.080 0.254 -0.338 RESID 26 (N): -0.677 -0.025 0.266 -0.464 -1.279 0.057 RESID 27 (T): 0.399 0.646 -2.466 -3.602 0.108 -0.018 RESID 28 (S): -1.106 -0.011 1.976 -0.248 0.672 -1.029 RESID 29 (G): 3.166 ----- -1.723 0.935 ----- 1.456 RESID 30 (E): -0.015 0.123 -0.757 -0.099 1.912 -1.642 RESID 31 (I): -3.401 0.799 1.079 -0.983 2.927 0.225 RESID 32 (R): -2.454 0.141 -0.648 0.470 -0.684 0.125 RESID 33 (V): 1.313 0.343 0.167 -1.677 -0.496 -0.343 RESID 34 (H): -1.652 0.466 -0.395 0.380 4.291 -0.641 RESID 35 (L): -4.070 0.161 0.239 -1.876 0.048 -0.212 RESID 36 (E): -8.670 0.001 -0.852 -1.094 -1.422 -0.324 RESID 37 (K): 1.438 -0.331 -0.915 2.332 -0.127 0.548 RESID 38 (T): -5.179 -0.165 -1.861 -1.345 -2.376 -0.263 RESID 39 (S): -4.675 -0.016 0.638 -0.831 0.592 -0.563 RESID 40 (E): 0.158 -0.119 0.452 -0.119 -0.251 -0.038 RESID 41 (I): -0.923 0.170 0.527 0.625 -0.208 -0.026 RESID 42 (D): 0.498 -0.430 -0.030 1.060 1.227 -0.144 RESID 43 (V): -2.443 -0.012 -2.215 -0.390 -0.905 -0.451 RESID 44 (F): 0.860 -0.297 0.726 0.656 0.198 -0.230 RESID 45 (D): 0.437 -0.093 -0.516 -1.080 -2.159 -1.127 RESID 46 (R): -0.572 -0.123 -1.267 -2.041 -1.590 0.179 RESID 47 (A): -0.942 -0.616 -1.057 0.086 -0.754 -0.207 RESID 48 (M): -2.544 -0.811 0.238 -0.292 0.572 -0.734 RESID 49 (D): 1.926 0.037 0.291 0.021 -0.645 -0.203 RESID 50 (V): 1.732 -0.367 -1.009 0.578 -1.105 0.229 RESID 51 (F): -0.763 -0.446 -0.073 -0.096 -0.012 -0.124 RESID 52 (H): -2.116 -0.098 1.067 0.395 -1.648 -0.652 RESID 53 (N): 5.568 -0.222 0.427 0.634 -0.326 0.650 RESID 54 (L): -0.616 -0.135 0.062 -0.700 0.819 0.436 RESID 55 (K): 1.564 -0.043 0.071 -0.761 -1.757 0.351 RESID 56 (M): -2.283 -0.321 -2.741 -2.329 -2.960 -0.059 RESID 57 (D): -4.282 -0.260 -0.748 -1.955 -1.047 0.592 RESID 58 (N): -0.057 0.178 0.022 -0.962 -0.530 -0.411 RESID 59 (T): -9.226 -0.078 1.027 -0.996 -0.285 -0.041 RESID 60 (K): -1.499 -0.122 1.867 0.363 0.210 1.473 RESID 61 (L): -2.267 -0.034 -0.091 -1.283 -1.488 0.684 RESID 62 (Q): 0.927 -0.313 0.875 -0.054 -0.124 -0.335 RESID 63 (N): 0.510 -0.479 -1.075 -1.255 -3.849 0.083 RESID 64 (G): -2.357 ----- -0.157 -0.157 ----- 0.814 RESID 65 (V): -4.765 -0.041 -1.886 -0.501 1.063 -0.140 RESID 66 (L): -0.871 -0.169 0.159 -1.929 1.199 -0.122 RESID 67 (I): -2.157 -0.256 -1.992 0.451 -0.071 0.121 RESID 68 (Y): -1.261 -0.273 0.095 -0.837 1.532 0.026 RESID 69 (V): -1.895 -0.183 -1.156 0.350 -0.886 -0.374 RESID 70 (A): -0.018 -0.406 -0.285 -0.682 -1.616 -0.671 RESID 71 (V): 0.688 -0.594 1.678 1.394 1.052 0.069 RESID 72 (E): -1.199 -0.294 0.017 1.062 -1.030 1.170 RESID 73 (D): -2.527 -0.134 -0.713 -0.189 -0.214 -0.503 RESID 74 (K): -2.149 -0.461 -0.831 -0.393 -2.134 -0.420 RESID 75 (T): 2.688 -0.177 -0.980 0.303 -0.214 0.157 RESID 76 (F): -0.453 0.257 -0.282 -0.777 0.927 -0.252 RESID 77 (V): -1.492 -0.440 -1.084 -0.235 1.444 0.196 RESID 78 (I): -0.708 -0.484 -1.539 0.031 -1.262 -0.360 RESID 79 (Y): 0.369 -0.617 -1.406 0.785 -1.930 -0.031 RESID 80 (G): 2.309 ----- -1.169 -1.607 ----- 0.418 RESID 81 (D): -5.303 -0.231 -1.002 -1.285 -1.675 -0.828 RESID 82 (K): -2.405 -0.179 -2.381 -0.320 1.236 0.663 RESID 83 (G): -0.739 ----- 1.317 -0.322 ----- 0.311 RESID 84 (I): -3.688 -0.183 -0.208 -0.708 0.610 -0.437 RESID 85 (N): -1.445 -0.288 -0.077 -0.722 -0.804 -0.458 RESID 86 (D): -2.864 -0.217 -0.326 0.218 -0.032 0.175 RESID 87 (V): -3.080 0.088 0.271 -1.357 0.342 -0.389 RESID 88 (V): -1.121 -0.239 1.107 0.950 -0.469 -0.835 RESID 89 (S): -1.638 -0.286 0.688 0.556 -1.903 -0.509 RESID 90 (D): -3.594 -0.041 -1.668 -0.237 -0.040 -0.181 RESID 91 (D): -1.886 0.095 -0.294 -4.374 -0.463 -0.412 RESID 92 (F): 1.002 -0.544 0.611 1.082 0.874 -0.515 RESID 93 (W): -5.616 0.215 -1.830 -3.837 0.838 0.568 RESID 94 (D): 2.626 -0.210 -0.176 0.956 -1.291 -0.909 RESID 95 (T): -4.299 -0.036 1.132 -1.330 -0.382 0.960 RESID 96 (T): 4.446 -0.168 -1.279 1.424 -0.263 0.397 RESID 97 (R): -1.071 -0.255 -0.436 0.327 -0.335 0.600 RESID 98 (N): -2.880 -0.121 -0.802 -0.385 -0.110 0.113 RESID 99 (A): -2.421 0.009 -0.092 -0.278 -0.440 -0.569 RESID 100 (I): -2.906 -0.238 0.547 -0.643 0.264 -0.327 RESID 101 (Q): -1.077 0.135 -0.694 -0.161 -0.111 0.248 RESID 102 (L): -1.070 -0.166 0.076 -0.205 0.888 -0.427 RESID 103 (Q): -4.119 0.294 0.750 -1.744 -1.120 -1.064 RESID 104 (F): 2.563 -0.414 2.299 -1.808 -2.218 0.370 RESID 105 (K): 2.577 0.004 -1.033 0.327 -0.192 0.212 RESID 106 (Q): -1.741 0.151 -1.479 -1.524 0.040 -0.562 RESID 107 (G): 0.356 ----- -0.820 0.540 ----- -0.343 RESID 108 (N): -0.588 0.132 0.058 0.000 0.009 -0.479 RESID 109 (F): 1.444 0.384 -0.358 -0.592 0.281 0.695 RESID 110 (K): -0.825 -0.231 -0.892 -0.058 -2.243 0.200 RESID 111 (Q): 0.130 -0.629 -0.979 -1.095 -0.135 0.598 RESID 112 (G): -5.036 ----- -2.103 1.629 ----- 0.076 RESID 113 (L): -3.534 -0.079 -1.587 0.003 -0.061 -0.365 RESID 114 (V): -1.882 -0.235 -0.876 0.605 0.087 -0.239 RESID 115 (D): -0.118 -0.180 0.998 -0.169 -0.335 0.145 RESID 116 (G): -1.126 ----- -2.149 0.226 ----- 0.297 RESID 117 (I): 1.042 -0.342 -0.605 0.901 -0.185 -0.051 RESID 118 (E): -2.232 0.149 2.004 -0.671 -0.192 -0.189 RESID 119 (K): -0.603 -0.113 -0.051 -1.228 -0.981 -0.201 RESID 120 (A): 2.909 0.277 0.740 -0.041 -0.919 0.955 RESID 121 (G): -2.739 ----- -1.468 0.478 ----- 0.340 RESID 122 (M): -3.244 0.048 0.519 -1.417 -0.548 -1.112 RESID 123 (A): 3.587 -0.323 0.499 0.413 -1.413 0.668 RESID 124 (L): -3.861 0.005 0.304 -0.138 1.052 -0.016 RESID 125 (A): 0.738 -0.500 -1.401 0.727 0.803 -0.623 RESID 126 (K): -5.076 -0.270 -1.330 -0.150 0.011 -0.771 RESID 127 (Y): -3.309 -0.211 -2.260 -1.906 2.375 -0.847 RESID 128 (F): -1.233 -0.173 -1.084 -0.009 -1.405 0.031 RESID 129 (P): ----- 0.047 -0.443 0.707 -0.715 ----- RESID 130 (W): -2.335 -0.706 -0.772 1.915 -0.795 -0.683 RESID 131 (K): -0.932 -0.030 -1.967 -1.469 0.978 0.121 RESID 132 (K): -4.631 0.077 0.363 0.391 -0.400 -0.738 RESID 133 (D): 0.452 -0.196 -0.455 -0.462 -1.266 0.059 RESID 134 (D): -1.899 -0.406 -0.877 1.725 1.039 0.017 RESID 135 (I): 5.443 -0.263 2.228 -0.761 -0.101 0.390 RESID 136 (D): 8.813 0.660 0.840 -0.423 -3.466 0.764 RESID 137 (E): 1.707 -0.642 -0.102 2.571 1.922 -0.864 RESID 138 (L): -3.798 0.271 -1.078 -1.324 -1.670 0.178 RESID 139 (P): ----- -0.295 0.813 0.529 -0.198 ----- RESID 140 (N): -0.013 -0.033 -0.391 -0.390 1.057 0.497 RESID 141 (T): -6.386 -0.546 2.803 1.191 -0.639 -0.590 RESID 142 (I): 6.401 -0.147 0.013 2.446 0.213 0.633 RESID 143 (S): 1.052 -0.273 -0.078 -0.529 -3.940 -0.150 RESID 144 (K): 2.424 0.394 -0.386 -0.350 -0.552 -0.378 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 139 Average Difference: 0.784 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 150 Average Difference: 0.131 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 142 Average Difference: 0.254 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 142 Average Difference: 0.226 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 134 Average Difference: 0.319 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 139 Average Difference: 0.038 +/- 0.535 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.506 -0.189 RESID 3 (K): C 176.840 176.840 174.354 2.486 RESID 3 (K): CA 56.180 56.180 55.893 0.287 RESID 3 (K): CB 33.030 33.030 33.410 -0.380 RESID 4 (I): N 122.990 122.990 124.058 -1.068 RESID 4 (I): HA 3.919 3.919 4.400 -0.481 RESID 4 (I): C 176.120 176.120 175.636 0.484 RESID 4 (I): CA 61.530 61.530 61.308 0.222 RESID 4 (I): CB 38.040 38.040 40.906 -2.866 RESID 4 (I): H 8.391 8.391 8.546 -0.155 RESID 5 (E): N 123.430 123.430 126.850 -3.420 RESID 5 (E): HA 4.116 4.116 4.456 -0.340 RESID 5 (E): C 175.830 175.830 175.552 0.278 RESID 5 (E): CA 56.900 56.900 55.851 1.049 RESID 5 (E): CB 29.350 29.350 29.311 0.039 RESID 5 (E): H 8.508 8.508 8.692 -0.184 RESID 6 (E): N 119.490 119.490 118.254 1.236 RESID 6 (E): HA 4.128 4.128 3.969 0.159 RESID 6 (E): C 176.270 176.270 175.512 0.758 RESID 6 (E): CA 55.700 55.700 57.334 -1.634 RESID 6 (E): CB 30.190 30.190 29.346 0.844 RESID 6 (E): H 7.843 7.843 8.594 -0.751 RESID 7 (F): N 121.090 121.090 118.682 2.408 RESID 7 (F): HA 4.284 4.284 4.304 -0.020 RESID 7 (F): C 174.810 174.810 174.453 0.357 RESID 7 (F): CA 59.660 59.660 59.332 0.328 RESID 7 (F): CB 39.990 39.990 39.746 0.244 RESID 7 (F): H 8.092 8.092 8.141 -0.049 RESID 8 (L): N 116.700 116.700 119.115 -2.415 RESID 8 (L): HA 4.792 4.792 4.639 0.153 RESID 8 (L): C 176.940 176.940 176.398 0.542 RESID 8 (L): CA 52.730 52.730 52.808 -0.078 RESID 8 (L): CB 45.650 45.650 45.171 0.479 RESID 8 (L): H 7.721 7.721 8.143 -0.422 RESID 9 (T): N 113.700 113.700 113.465 0.235 RESID 9 (T): HA 4.397 4.397 4.361 0.036 RESID 9 (T): C 175.410 175.410 175.719 -0.309 RESID 9 (T): CA 60.650 60.650 60.766 -0.115 RESID 9 (T): CB 70.800 70.800 71.050 -0.250 RESID 9 (T): H 9.224 9.224 8.472 0.752 RESID 10 (A): N 123.350 123.350 123.423 -0.073 RESID 10 (A): HA 4.036 4.036 4.012 0.024 RESID 10 (A): C 181.050 181.050 179.839 1.211 RESID 10 (A): CA 55.500 55.500 55.363 0.137 RESID 10 (A): CB 17.914 17.914 18.452 -0.538 RESID 10 (A): H 8.881 8.881 8.722 0.159 RESID 11 (E): N 117.680 117.680 117.435 0.245 RESID 11 (E): HA 3.949 3.949 4.080 -0.131 RESID 11 (E): C 179.500 179.500 179.214 0.286 RESID 11 (E): CA 59.490 59.490 59.045 0.445 RESID 11 (E): CB 29.120 29.120 28.968 0.152 RESID 11 (E): H 8.460 8.460 8.728 -0.268 RESID 12 (E): N 121.860 121.860 120.836 1.024 RESID 12 (E): HA 3.818 3.818 4.036 -0.218 RESID 12 (E): C 178.130 178.130 179.025 -0.895 RESID 12 (E): CA 59.210 59.210 59.452 -0.242 RESID 12 (E): CB 30.800 30.800 29.437 1.363 RESID 12 (E): H 7.698 7.698 7.638 0.060 RESID 13 (E): N 118.170 118.170 119.145 -0.975 RESID 13 (E): HA 3.640 3.640 4.058 -0.418 RESID 13 (E): C 178.070 178.070 178.907 -0.837 RESID 13 (E): CA 60.539 60.539 59.192 1.347 RESID 13 (E): CB 29.130 29.130 29.508 -0.378 RESID 13 (E): H 8.493 8.493 8.639 -0.146 RESID 14 (K): N 117.980 117.980 120.122 -2.142 RESID 14 (K): HA 3.887 3.887 4.100 -0.213 RESID 14 (K): C 177.420 177.420 178.614 -1.194 RESID 14 (K): CA 59.350 59.350 59.129 0.221 RESID 14 (K): CB 32.200 32.200 32.513 -0.313 RESID 14 (K): H 7.650 7.650 7.887 -0.237 RESID 15 (A): N 119.210 119.210 121.676 -2.466 RESID 15 (A): HA 4.098 4.098 4.069 0.029 RESID 15 (A): C 180.550 180.550 179.588 0.962 RESID 15 (A): CA 54.600 54.600 55.029 -0.429 RESID 15 (A): CB 17.790 17.790 18.480 -0.690 RESID 15 (A): H 7.362 7.362 8.008 -0.646 RESID 16 (I): N 119.990 119.990 118.762 1.228 RESID 16 (I): HA 3.493 3.493 3.709 -0.216 RESID 16 (I): C 176.510 176.510 177.541 -1.031 RESID 16 (I): CA 65.072 65.072 64.085 0.987 RESID 16 (I): CB 37.580 37.580 38.431 -0.851 RESID 16 (I): H 7.592 7.592 7.600 -0.008 RESID 17 (V): N 121.520 121.520 120.981 0.539 RESID 17 (V): HA 3.504 3.504 3.595 -0.091 RESID 17 (V): C 178.620 178.620 178.003 0.617 RESID 17 (V): CA 67.324 67.324 66.571 0.753 RESID 17 (V): CB 31.350 31.350 31.602 -0.252 RESID 17 (V): H 8.155 8.155 7.624 0.531 RESID 18 (D): N 120.000 120.000 119.378 0.622 RESID 18 (D): HA 4.223 4.223 4.449 -0.226 RESID 18 (D): C 177.980 177.980 177.577 0.403 RESID 18 (D): CA 57.050 57.050 56.952 0.098 RESID 18 (D): CB 39.410 39.410 40.559 -1.149 RESID 18 (D): H 8.605 8.605 7.975 0.630 RESID 19 (A): N 122.620 122.620 122.429 0.191 RESID 19 (A): HA 4.194 4.194 4.113 0.081 RESID 19 (A): C 180.720 180.720 179.440 1.280 RESID 19 (A): CA 54.970 54.970 54.809 0.161 RESID 19 (A): CB 17.850 17.850 18.631 -0.781 RESID 19 (A): H 7.702 7.702 7.333 0.369 RESID 20 (I): N 122.620 122.620 118.904 3.716 RESID 20 (I): HA 3.309 3.309 3.536 -0.227 RESID 20 (I): C 176.740 176.740 178.096 -1.356 RESID 20 (I): CA 66.830 66.830 65.412 1.418 RESID 20 (I): CB 38.140 38.140 37.567 0.573 RESID 20 (I): H 8.234 8.234 7.575 0.659 RESID 21 (R): N 119.660 119.660 119.442 0.218 RESID 21 (R): HA 3.899 3.899 4.092 -0.193 RESID 21 (R): C 179.540 179.540 178.867 0.673 RESID 21 (R): CA 58.990 58.990 59.488 -0.498 RESID 21 (R): CB 29.020 29.020 30.022 -1.002 RESID 21 (R): H 8.212 8.212 7.636 0.576 RESID 22 (D): N 118.640 118.640 118.932 -0.292 RESID 22 (D): HA 4.239 4.239 4.463 -0.224 RESID 22 (D): C 179.190 179.190 178.545 0.645 RESID 22 (D): CA 57.270 57.270 56.729 0.541 RESID 22 (D): CB 39.770 39.770 40.484 -0.714 RESID 22 (D): H 8.137 8.137 7.934 0.203 RESID 23 (A): N 126.120 126.120 123.452 2.668 RESID 23 (A): HA 4.207 4.207 4.010 0.197 RESID 23 (A): C 181.060 181.060 179.515 1.545 RESID 23 (A): CA 55.430 55.430 55.025 0.405 RESID 23 (A): CB 18.690 18.690 18.474 0.216 RESID 23 (A): H 8.500 8.500 7.901 0.599 RESID 24 (E): N 115.460 115.460 116.218 -0.758 RESID 24 (E): HA 4.213 4.213 4.280 -0.067 RESID 24 (E): C 176.390 176.390 177.504 -1.114 RESID 24 (E): CA 58.180 58.180 58.453 -0.273 RESID 24 (E): CB 28.200 28.200 29.658 -1.458 RESID 24 (E): H 8.451 8.451 7.968 0.483 RESID 25 (K): N 115.790 115.790 115.093 0.697 RESID 25 (K): HA 3.739 3.739 4.225 -0.486 RESID 25 (K): C 176.020 176.020 175.881 0.139 RESID 25 (K): CA 56.220 56.220 54.622 1.598 RESID 25 (K): CB 32.070 32.070 31.461 0.609 RESID 25 (K): H 7.083 7.083 7.371 -0.288 RESID 26 (N): N 115.060 115.060 116.929 -1.869 RESID 26 (N): HA 4.749 4.749 4.809 -0.060 RESID 26 (N): C 174.280 174.280 174.193 0.087 RESID 26 (N): CA 53.050 53.050 53.713 -0.663 RESID 26 (N): CB 40.410 40.410 41.419 -1.008 RESID 26 (N): H 7.931 7.931 8.099 -0.168 RESID 27 (T): N 113.430 113.430 112.653 0.777 RESID 27 (T): HA 5.507 5.507 4.885 0.622 RESID 27 (T): C 170.850 170.850 173.171 -2.321 RESID 27 (T): CA 57.130 57.130 60.892 -3.762 RESID 27 (T): CB 70.200 70.200 70.079 0.121 RESID 27 (T): H 7.619 7.619 7.821 -0.202 RESID 28 (S): N 119.450 119.450 121.048 -1.598 RESID 28 (S): HA 4.773 4.773 4.774 -0.001 RESID 28 (S): C 176.330 176.330 174.903 1.427 RESID 28 (S): CA 58.913 58.913 59.444 -0.531 RESID 28 (S): CB 64.360 64.360 63.551 0.809 RESID 28 (S): H 7.706 7.706 8.749 -1.043 RESID 29 (G): N 111.350 111.350 108.488 2.862 RESID 29 (G): C 171.210 171.210 172.642 -1.432 RESID 29 (G): CA 44.643 44.643 44.252 0.391 RESID 29 (G): H 9.011 9.011 7.262 1.749 RESID 30 (E): N 120.620 120.620 120.698 -0.078 RESID 30 (E): HA 4.867 4.867 4.806 0.061 RESID 30 (E): C 174.500 174.500 174.740 -0.240 RESID 30 (E): CA 54.320 54.320 55.350 -1.030 RESID 30 (E): CB 34.030 34.030 33.839 0.191 RESID 30 (E): H 6.897 6.897 8.472 -1.575 RESID 31 (I): N 121.650 121.650 125.375 -3.725 RESID 31 (I): HA 5.171 5.171 4.476 0.695 RESID 31 (I): C 175.550 175.550 175.362 0.188 RESID 31 (I): CA 59.740 59.740 60.354 -0.614 RESID 31 (I): CB 42.520 42.520 38.356 4.163 RESID 31 (I): H 8.546 8.546 8.706 -0.160 RESID 32 (R): N 121.690 121.690 127.958 -6.268 RESID 32 (R): HA 4.951 4.951 4.643 0.308 RESID 32 (R): C 173.740 173.740 174.115 -0.375 RESID 32 (R): CA 55.220 55.220 54.444 0.776 RESID 32 (R): CB 34.720 34.720 33.956 0.764 RESID 32 (R): H 8.751 8.751 8.839 -0.088 RESID 33 (V): N 120.770 120.770 121.463 -0.693 RESID 33 (V): HA 4.972 4.972 4.668 0.304 RESID 33 (V): C 173.790 173.790 173.346 0.444 RESID 33 (V): CA 59.700 59.700 59.998 -0.298 RESID 33 (V): CB 34.820 34.820 34.630 0.190 RESID 33 (V): H 8.617 8.617 8.772 -0.155 RESID 34 (H): N 125.000 125.000 127.570 -2.570 RESID 34 (H): HA 5.743 5.743 5.455 0.288 RESID 34 (H): C 172.790 172.790 172.856 -0.066 RESID 34 (H): CA 54.370 54.370 54.070 0.300 RESID 34 (H): CB 36.840 36.840 33.516 3.325 RESID 34 (H): H 8.552 8.552 9.228 -0.676 RESID 35 (L): N 124.400 124.400 127.341 -2.941 RESID 35 (L): HA 4.800 4.800 4.950 -0.150 RESID 35 (L): C 174.490 174.490 173.974 0.516 RESID 35 (L): CA 52.190 52.190 53.516 -1.326 RESID 35 (L): CB 44.880 44.880 45.493 -0.613 RESID 35 (L): H 8.006 8.006 8.028 -0.022 RESID 36 (E): N 116.112 116.112 125.025 -8.913 RESID 36 (E): HA 4.573 4.573 4.642 -0.069 RESID 36 (E): C 174.350 174.350 175.586 -1.236 RESID 36 (E): CA 54.130 54.130 55.211 -1.081 RESID 36 (E): CB 31.960 31.960 33.402 -1.442 RESID 36 (E): H 8.235 8.235 8.464 -0.229 RESID 37 (K): N 121.210 121.210 121.756 -0.546 RESID 37 (K): HA 3.731 3.731 4.246 -0.515 RESID 37 (K): C 175.200 175.200 176.279 -1.079 RESID 37 (K): CA 61.410 61.410 59.981 1.429 RESID 37 (K): CB 33.090 33.090 33.318 -0.228 RESID 37 (K): H 9.055 9.055 8.762 0.293 RESID 38 (T): N 107.310 107.310 111.694 -4.384 RESID 38 (T): HA 4.448 4.448 4.614 -0.166 RESID 38 (T): C 171.420 171.420 172.680 -1.260 RESID 38 (T): CA 59.530 59.530 60.769 -1.239 RESID 38 (T): CB 69.570 69.570 69.779 -0.209 RESID 38 (T): H 7.480 7.480 7.894 -0.414 RESID 39 (S): N 116.050 116.050 121.385 -5.335 RESID 39 (S): HA 4.641 4.641 4.710 -0.069 RESID 39 (S): C 175.590 175.590 174.926 0.664 RESID 39 (S): CA 57.340 57.340 57.846 -0.506 RESID 39 (S): CB 64.560 64.560 64.437 0.123 RESID 39 (S): H 8.177 8.177 8.575 -0.398 RESID 40 (E): N 124.630 124.630 123.398 1.232 RESID 40 (E): HA 4.118 4.118 4.350 -0.232 RESID 40 (E): C 176.520 176.520 175.870 0.650 RESID 40 (E): CA 58.100 58.100 58.316 -0.216 RESID 40 (E): CB 29.950 29.950 29.951 -0.001 RESID 40 (E): H 8.905 8.905 9.026 -0.121 RESID 41 (I): N 113.290 113.290 112.485 0.805 RESID 41 (I): HA 4.460 4.460 4.421 0.039 RESID 41 (I): C 175.350 175.350 174.551 0.799 RESID 41 (I): CA 59.490 59.490 58.456 1.034 RESID 41 (I): CB 40.150 40.150 41.101 -0.951 RESID 41 (I): H 7.446 7.446 7.353 0.093 RESID 42 (D): N 122.230 122.230 121.517 0.713 RESID 42 (D): HA 4.280 4.280 4.668 -0.388 RESID 42 (D): C 177.430 177.430 177.453 -0.023 RESID 42 (D): CA 55.360 55.360 55.236 0.124 RESID 42 (D): CB 42.690 42.690 41.464 1.226 RESID 42 (D): H 8.271 8.271 8.581 -0.310 RESID 43 (V): N 122.150 122.150 122.303 -0.153 RESID 43 (V): HA 3.569 3.569 3.578 -0.009 RESID 43 (V): C 175.780 175.780 176.938 -1.158 RESID 43 (V): CA 65.420 65.420 65.256 0.164 RESID 43 (V): CB 31.300 31.300 32.060 -0.760 RESID 43 (V): H 8.160 8.160 8.607 -0.447 RESID 44 (F): N 121.770 121.770 120.421 1.349 RESID 44 (F): HA 3.892 3.892 4.039 -0.147 RESID 44 (F): C 177.140 177.140 176.200 0.940 RESID 44 (F): CA 62.190 62.190 61.438 0.752 RESID 44 (F): CB 38.350 38.350 38.282 0.068 RESID 44 (F): H 8.101 8.101 8.141 -0.040 RESID 45 (D): N 119.540 119.540 118.307 1.233 RESID 45 (D): HA 4.106 4.106 4.053 0.053 RESID 45 (D): C 178.380 178.380 178.751 -0.371 RESID 45 (D): CA 57.010 57.010 57.438 -0.429 RESID 45 (D): CB 37.900 37.900 40.006 -2.106 RESID 45 (D): H 7.317 7.317 8.411 -1.094 RESID 46 (R): N 119.920 119.920 120.517 -0.597 RESID 46 (R): HA 3.733 3.733 3.796 -0.063 RESID 46 (R): C 176.750 176.750 178.035 -1.285 RESID 46 (R): CA 57.136 57.136 59.296 -2.160 RESID 46 (R): CB 28.590 28.590 30.137 -1.547 RESID 46 (R): H 8.246 8.246 8.061 0.185 RESID 47 (A): N 120.910 120.910 122.027 -1.117 RESID 47 (A): HA 3.048 3.048 3.756 -0.708 RESID 47 (A): C 177.810 177.810 178.995 -1.185 RESID 47 (A): CA 55.010 55.010 55.119 -0.109 RESID 47 (A): CB 17.400 17.400 18.180 -0.780 RESID 47 (A): H 7.803 7.803 8.011 -0.208 RESID 48 (M): N 115.800 115.800 117.899 -2.099 RESID 48 (M): HA 2.568 2.568 3.632 -1.064 RESID 48 (M): C 177.790 177.790 177.839 -0.049 RESID 48 (M): CA 58.910 58.910 59.048 -0.138 RESID 48 (M): CB 32.750 32.750 32.148 0.602 RESID 48 (M): H 7.148 7.148 7.748 -0.600 RESID 49 (D): N 121.130 121.130 119.854 1.276 RESID 49 (D): HA 4.326 4.326 4.459 -0.133 RESID 49 (D): C 178.960 178.960 179.166 -0.206 RESID 49 (D): CA 57.330 57.330 57.193 0.137 RESID 49 (D): CB 40.180 40.180 40.728 -0.548 RESID 49 (D): H 7.656 7.656 7.926 -0.270 RESID 50 (V): N 122.030 122.030 120.937 1.093 RESID 50 (V): HA 3.150 3.150 3.612 -0.462 RESID 50 (V): C 176.610 176.610 177.615 -1.005 RESID 50 (V): CA 66.980 66.980 66.559 0.421 RESID 50 (V): CB 30.450 30.450 31.753 -1.303 RESID 50 (V): H 8.506 8.506 8.267 0.239 RESID 51 (F): N 120.010 120.010 120.764 -0.754 RESID 51 (F): HA 3.701 3.701 4.194 -0.493 RESID 51 (F): C 176.990 176.990 177.070 -0.080 RESID 51 (F): CA 61.610 61.610 61.524 0.086 RESID 51 (F): CB 39.350 39.350 39.306 0.043 RESID 51 (F): H 8.236 8.236 8.723 -0.487 RESID 52 (H): N 114.400 114.400 117.290 -2.890 RESID 52 (H): HA 4.322 4.322 4.889 -0.567 RESID 52 (H): C 179.389 179.389 178.465 0.924 RESID 52 (H): CA 59.670 59.670 58.817 0.853 RESID 52 (H): CB 28.380 28.380 30.056 -1.677 RESID 52 (H): H 7.595 7.595 8.088 -0.493 RESID 53 (N): N 125.300 125.300 120.051 5.249 RESID 53 (N): HA 4.346 4.346 4.562 -0.216 RESID 53 (N): C 177.560 177.560 176.900 0.660 RESID 53 (N): CA 56.260 56.260 55.485 0.775 RESID 53 (N): CB 38.020 38.020 38.357 -0.337 RESID 53 (N): H 9.216 9.216 8.386 0.830 RESID 54 (L): N 117.070 117.070 118.383 -1.313 RESID 54 (L): HA 4.114 4.114 4.268 -0.154 RESID 54 (L): C 175.780 175.780 175.817 -0.037 RESID 54 (L): CA 54.400 54.400 55.192 -0.792 RESID 54 (L): CB 42.810 42.810 42.083 0.727 RESID 54 (L): H 8.270 8.270 7.857 0.413 RESID 55 (K): N 116.580 116.580 114.840 1.740 RESID 55 (K): HA 3.954 3.954 3.951 0.003 RESID 55 (K): C 177.650 177.650 177.238 0.412 RESID 55 (K): CA 56.630 56.630 57.142 -0.511 RESID 55 (K): CB 28.110 28.110 29.288 -1.178 RESID 55 (K): H 7.953 7.953 7.638 0.315 RESID 56 (M): N 114.460 114.460 116.594 -2.134 RESID 56 (M): HA 3.624 3.624 4.018 -0.394 RESID 56 (M): C 174.010 174.010 177.072 -3.062 RESID 56 (M): CA 56.800 56.800 58.617 -1.817 RESID 56 (M): CB 28.620 28.620 31.827 -3.207 RESID 56 (M): H 7.496 7.496 7.632 -0.136 RESID 57 (D): N 113.610 113.610 117.272 -3.662 RESID 57 (D): HA 4.490 4.490 4.486 0.004 RESID 57 (D): C 176.060 176.060 177.141 -1.081 RESID 57 (D): CA 53.030 53.030 56.000 -2.970 RESID 57 (D): CB 38.940 38.940 40.055 -1.115 RESID 57 (D): H 8.921 8.921 8.525 0.396 RESID 58 (N): N 119.880 119.880 116.644 3.236 RESID 58 (N): HA 4.885 4.885 4.668 0.217 RESID 58 (N): C 174.060 174.060 175.324 -1.264 RESID 58 (N): CA 52.190 52.190 53.699 -1.509 RESID 58 (N): CB 37.230 37.230 39.015 -1.785 RESID 58 (N): H 7.070 7.070 7.706 -0.636 RESID 59 (T): N 108.570 108.570 111.845 -3.275 RESID 59 (T): HA 4.449 4.449 4.480 -0.031 RESID 59 (T): C 175.810 175.810 174.923 0.887 RESID 59 (T): CA 59.600 59.600 60.724 -1.124 RESID 59 (T): CB 70.900 70.900 70.328 0.572 RESID 59 (T): H 7.636 7.636 7.404 0.232 RESID 60 (K): N 126.400 126.400 121.971 4.429 RESID 60 (K): HA 3.923 3.923 4.198 -0.275 RESID 60 (K): C 179.030 179.030 176.940 2.090 RESID 60 (K): CA 59.600 59.600 58.501 1.099 RESID 60 (K): CB 32.480 32.480 32.293 0.187 RESID 60 (K): H 10.322 10.322 8.604 1.718 RESID 61 (L): N 114.780 114.780 117.988 -3.208 RESID 61 (L): HA 4.430 4.430 4.340 0.090 RESID 61 (L): C 175.660 175.660 176.022 -0.362 RESID 61 (L): CA 52.830 52.830 54.352 -1.522 RESID 61 (L): CB 40.470 40.470 42.618 -2.148 RESID 61 (L): H 8.555 8.555 7.883 0.672 RESID 62 (Q): N 116.490 116.490 114.936 1.554 RESID 62 (Q): HA 3.715 3.715 3.926 -0.211 RESID 62 (Q): C 175.060 175.060 174.274 0.786 RESID 62 (Q): CA 56.440 56.440 56.404 0.036 RESID 62 (Q): CB 26.480 26.480 25.944 0.536 RESID 62 (Q): H 7.526 7.526 8.137 -0.611 RESID 63 (N): N 114.760 114.760 113.085 1.675 RESID 63 (N): HA 4.352 4.352 4.907 -0.555 RESID 63 (N): C 173.790 173.790 174.629 -0.839 RESID 63 (N): CA 50.680 50.680 52.023 -1.343 RESID 63 (N): CB 35.110 35.110 39.557 -4.447 RESID 63 (N): H 8.243 8.243 8.092 0.151 RESID 64 (G): N 105.820 105.820 108.598 -2.778 RESID 64 (G): C 172.650 172.650 172.516 0.134 RESID 64 (G): CA 44.136 44.136 44.633 -0.497 RESID 64 (G): H 8.618 8.618 8.703 -0.085 RESID 65 (V): N 120.490 120.490 121.903 -1.413 RESID 65 (V): HA 4.814 4.814 5.065 -0.251 RESID 65 (V): C 172.610 172.610 173.956 -1.346 RESID 65 (V): CA 60.890 60.890 61.061 -0.171 RESID 65 (V): CB 35.570 35.570 35.891 -0.321 RESID 65 (V): H 9.053 9.053 9.163 -0.110 RESID 66 (L): N 127.740 127.740 128.249 -0.509 RESID 66 (L): HA 5.097 5.097 5.239 -0.142 RESID 66 (L): C 175.120 175.120 175.136 -0.016 RESID 66 (L): CA 51.870 51.870 53.591 -1.721 RESID 66 (L): CB 47.520 47.520 46.121 1.399 RESID 66 (L): H 9.245 9.245 9.470 -0.225 RESID 67 (I): N 126.030 126.030 128.261 -2.231 RESID 67 (I): HA 4.484 4.484 4.626 -0.142 RESID 67 (I): C 173.290 173.290 175.162 -1.872 RESID 67 (I): CA 61.090 61.090 60.761 0.329 RESID 67 (I): CB 37.480 37.480 37.408 0.072 RESID 67 (I): H 8.974 8.974 9.139 -0.165 RESID 68 (Y): N 129.400 129.400 130.527 -1.127 RESID 68 (Y): HA 4.887 4.887 5.108 -0.221 RESID 68 (Y): C 174.140 174.140 174.084 0.056 RESID 68 (Y): CA 56.990 56.990 57.820 -0.830 RESID 68 (Y): CB 40.790 40.790 39.513 1.277 RESID 68 (Y): H 8.999 8.999 8.652 0.347 RESID 69 (V): N 126.790 126.790 128.623 -1.833 RESID 69 (V): HA 4.401 4.401 4.722 -0.321 RESID 69 (V): C 172.350 172.350 173.691 -1.341 RESID 69 (V): CA 60.810 60.810 60.471 0.339 RESID 69 (V): CB 34.360 34.360 35.257 -0.897 RESID 69 (V): H 8.378 8.378 8.876 -0.498 RESID 70 (A): N 129.770 129.770 130.546 -0.776 RESID 70 (A): HA 4.592 4.592 5.144 -0.552 RESID 70 (A): C 177.620 177.620 177.305 0.315 RESID 70 (A): CA 49.210 49.210 50.440 -1.230 RESID 70 (A): CB 17.470 17.470 19.195 -1.725 RESID 70 (A): H 8.078 8.078 9.062 -0.984 RESID 71 (V): N 120.880 120.880 125.170 -4.290 RESID 71 (V): HA 2.847 2.847 4.053 -1.206 RESID 71 (V): C 178.310 178.310 176.809 1.501 RESID 71 (V): CA 66.030 66.030 65.457 0.573 RESID 71 (V): CB 32.110 32.110 32.203 -0.092 RESID 71 (V): H 8.597 8.597 8.962 -0.365 RESID 72 (E): N 119.350 119.350 119.668 -0.318 RESID 72 (E): HA 3.955 3.955 4.248 -0.293 RESID 72 (E): C 177.650 177.650 177.715 -0.065 RESID 72 (E): CA 59.260 59.260 58.694 0.566 RESID 72 (E): CB 28.940 28.940 29.726 -0.786 RESID 72 (E): H 9.107 9.107 7.939 1.168 RESID 73 (D): N 115.250 115.250 117.743 -2.493 RESID 73 (D): HA 4.544 4.544 4.626 -0.082 RESID 73 (D): C 175.460 175.460 176.521 -1.061 RESID 73 (D): CA 54.030 54.030 54.162 -0.132 RESID 73 (D): CB 41.350 41.350 41.452 -0.102 RESID 73 (D): H 7.039 7.039 7.795 -0.756 RESID 74 (K): N 115.850 115.850 116.532 -0.682 RESID 74 (K): HA 3.502 3.502 4.340 -0.838 RESID 74 (K): C 174.920 174.920 175.415 -0.495 RESID 74 (K): CA 57.180 57.180 57.623 -0.443 RESID 74 (K): CB 29.100 29.100 31.382 -2.282 RESID 74 (K): H 8.012 8.012 8.598 -0.586 RESID 75 (T): N 111.710 111.710 110.628 1.082 RESID 75 (T): HA 4.725 4.725 4.767 -0.042 RESID 75 (T): C 172.150 172.150 173.130 -0.980 RESID 75 (T): CA 60.740 60.740 60.194 0.546 RESID 75 (T): CB 70.900 70.900 70.988 -0.088 RESID 75 (T): H 7.763 7.763 7.690 0.073 RESID 76 (F): N 117.220 117.220 118.395 -1.175 RESID 76 (F): HA 5.968 5.968 5.760 0.208 RESID 76 (F): C 173.250 173.250 173.644 -0.394 RESID 76 (F): CA 54.920 54.920 54.888 0.032 RESID 76 (F): CB 42.780 42.780 41.728 1.052 RESID 76 (F): H 7.992 7.992 7.873 0.119 RESID 77 (V): N 120.030 120.030 121.042 -1.012 RESID 77 (V): HA 4.015 4.015 4.471 -0.456 RESID 77 (V): C 173.310 173.310 174.585 -1.275 RESID 77 (V): CA 60.840 60.840 60.939 -0.099 RESID 77 (V): CB 37.410 37.410 35.876 1.534 RESID 77 (V): H 9.447 9.447 9.248 0.199 RESID 78 (I): N 125.240 125.240 124.985 0.255 RESID 78 (I): HA 4.433 4.433 4.431 0.002 RESID 78 (I): C 174.090 174.090 174.778 -0.688 RESID 78 (I): CA 60.081 60.081 60.438 -0.357 RESID 78 (I): CB 38.340 38.340 39.144 -0.804 RESID 78 (I): H 8.155 8.155 8.391 -0.236 RESID 79 (Y): N 130.130 130.130 127.828 2.302 RESID 79 (Y): HA 4.422 4.422 5.108 -0.686 RESID 79 (Y): C 172.740 172.740 173.769 -1.029 RESID 79 (Y): CA 57.390 57.390 57.291 0.099 RESID 79 (Y): CB 40.820 40.820 42.888 -2.068 RESID 79 (Y): H 9.328 9.328 8.650 0.678 RESID 80 (G): N 114.140 114.140 112.754 1.386 RESID 80 (G): C 171.090 171.090 172.584 -1.494 RESID 80 (G): CA 42.860 42.860 43.940 -1.080 RESID 80 (G): H 7.837 7.837 7.913 -0.076 RESID 81 (D): N 115.660 115.660 120.968 -5.308 RESID 81 (D): HA 4.248 4.248 4.406 -0.158 RESID 81 (D): C 176.980 176.980 177.684 -0.704 RESID 81 (D): CA 51.950 51.950 54.502 -2.552 RESID 81 (D): CB 41.260 41.260 42.613 -1.353 RESID 81 (D): H 7.633 7.633 8.597 -0.964 RESID 82 (K): N 120.470 120.470 121.592 -1.122 RESID 82 (K): HA 3.764 3.764 3.927 -0.163 RESID 82 (K): C 176.350 176.350 178.816 -2.466 RESID 82 (K): CA 59.290 59.290 60.020 -0.730 RESID 82 (K): CB 33.720 33.720 32.346 1.374 RESID 82 (K): H 9.212 9.212 8.916 0.296 RESID 83 (G): N 105.260 105.260 106.471 -1.211 RESID 83 (G): C 176.540 176.540 175.272 1.268 RESID 83 (G): CA 46.260 46.260 46.546 -0.286 RESID 83 (G): H 8.367 8.367 8.008 0.359 RESID 84 (I): N 117.510 117.510 122.122 -4.612 RESID 84 (I): HA 3.644 3.644 3.698 -0.054 RESID 84 (I): C 177.010 177.010 177.615 -0.605 RESID 84 (I): CA 63.636 63.636 64.850 -1.214 RESID 84 (I): CB 38.820 38.820 38.082 0.738 RESID 84 (I): H 7.040 7.040 7.402 -0.362 RESID 85 (N): N 117.400 117.400 117.633 -0.233 RESID 85 (N): HA 4.115 4.115 4.346 -0.231 RESID 85 (N): C 176.600 176.600 176.602 -0.002 RESID 85 (N): CA 55.840 55.840 55.523 0.317 RESID 85 (N): CB 37.720 37.720 38.005 -0.285 RESID 85 (N): H 7.351 7.351 8.129 -0.778 RESID 86 (D): N 115.890 115.890 118.072 -2.182 RESID 86 (D): HA 4.391 4.391 4.559 -0.169 RESID 86 (D): C 177.240 177.240 177.834 -0.594 RESID 86 (D): CA 56.260 56.260 55.558 0.702 RESID 86 (D): CB 41.200 41.200 41.414 -0.214 RESID 86 (D): H 8.377 8.377 7.910 0.467 RESID 87 (V): N 109.640 109.640 112.801 -3.161 RESID 87 (V): HA 4.473 4.473 4.424 0.049 RESID 87 (V): C 175.780 175.780 175.406 0.374 RESID 87 (V): CA 61.320 61.320 62.791 -1.471 RESID 87 (V): CB 34.170 34.170 33.999 0.171 RESID 87 (V): H 7.196 7.196 7.589 -0.393 RESID 88 (V): N 113.200 113.200 114.454 -1.254 RESID 88 (V): HA 3.789 3.789 4.201 -0.412 RESID 88 (V): C 175.760 175.760 175.029 0.731 RESID 88 (V): CA 60.640 60.640 59.841 0.799 RESID 88 (V): CB 32.970 32.970 33.558 -0.588 RESID 88 (V): H 6.921 6.921 7.799 -0.878 RESID 89 (S): N 114.460 114.460 118.185 -3.725 RESID 89 (S): HA 4.546 4.546 4.618 -0.072 RESID 89 (S): C 175.720 175.720 175.399 0.321 RESID 89 (S): CA 57.330 57.330 57.117 0.213 RESID 89 (S): CB 64.500 64.500 65.070 -0.571 RESID 89 (S): H 7.738 7.738 8.737 -0.999 RESID 90 (D): N 120.250 120.250 120.880 -0.630 RESID 90 (D): HA 4.361 4.361 4.376 -0.015 RESID 90 (D): C 176.630 176.630 177.853 -1.223 RESID 90 (D): CA 57.050 57.050 57.189 -0.139 RESID 90 (D): CB 40.540 40.540 40.283 0.257 RESID 90 (D): H 8.687 8.687 8.859 -0.172 RESID 91 (D): N 116.800 116.800 119.693 -2.893 RESID 91 (D): HA 4.605 4.605 4.540 0.065 RESID 91 (D): C 177.610 177.610 178.069 -0.459 RESID 91 (D): CA 52.890 52.890 56.350 -3.460 RESID 91 (D): CB 40.230 40.230 40.859 -0.629 RESID 91 (D): H 8.250 8.250 8.238 0.012 RESID 92 (F): N 122.130 122.130 120.788 1.342 RESID 92 (F): HA 3.857 3.857 4.413 -0.556 RESID 92 (F): C 177.040 177.040 176.774 0.266 RESID 92 (F): CA 61.910 61.910 60.483 1.427 RESID 92 (F): CB 40.696 40.696 39.594 1.102 RESID 92 (F): H 7.564 7.564 7.589 -0.025 RESID 93 (W): N 113.980 113.980 119.624 -5.644 RESID 93 (W): HA 4.726 4.726 4.648 0.078 RESID 93 (W): C 176.420 176.420 178.059 -1.639 RESID 93 (W): CA 56.020 56.020 59.238 -3.218 RESID 93 (W): CB 29.990 29.990 29.522 0.468 RESID 93 (W): H 8.532 8.532 7.786 0.746 RESID 94 (D): N 122.120 122.120 119.964 2.156 RESID 94 (D): HA 4.228 4.228 4.352 -0.124 RESID 94 (D): C 178.550 178.550 177.964 0.586 RESID 94 (D): CA 59.120 59.120 57.950 1.170 RESID 94 (D): CB 39.140 39.140 40.805 -1.665 RESID 94 (D): H 7.904 7.904 8.480 -0.576 RESID 95 (T): N 111.200 111.200 111.107 0.093 RESID 95 (T): HA 4.004 4.004 3.934 0.070 RESID 95 (T): C 177.630 177.630 176.706 0.924 RESID 95 (T): CA 65.560 65.560 66.036 -0.476 RESID 95 (T): CB 68.230 68.230 68.379 -0.149 RESID 95 (T): H 8.559 8.559 8.012 0.547 RESID 96 (T): N 123.230 123.230 118.719 4.511 RESID 96 (T): HA 3.725 3.725 3.837 -0.112 RESID 96 (T): C 175.410 175.410 176.504 -1.094 RESID 96 (T): CA 68.286 68.286 66.342 1.944 RESID 96 (T): CB 68.200 68.200 68.368 -0.168 RESID 96 (T): H 7.991 7.991 7.384 0.607 RESID 97 (R): N 119.960 119.960 121.381 -1.421 RESID 97 (R): HA 3.829 3.829 3.958 -0.129 RESID 97 (R): C 178.320 178.320 178.803 -0.483 RESID 97 (R): CA 60.390 60.390 59.846 0.544 RESID 97 (R): CB 29.870 29.870 30.160 -0.290 RESID 97 (R): H 8.825 8.825 7.691 1.134 RESID 98 (N): N 115.680 115.680 117.582 -1.902 RESID 98 (N): HA 4.390 4.390 4.468 -0.078 RESID 98 (N): C 176.620 176.620 177.406 -0.786 RESID 98 (N): CA 56.050 56.050 55.793 0.257 RESID 98 (N): CB 38.220 38.220 37.796 0.424 RESID 98 (N): H 8.508 8.508 8.432 0.076 RESID 99 (A): N 120.830 120.830 123.082 -2.252 RESID 99 (A): HA 4.020 4.020 4.022 -0.002 RESID 99 (A): C 179.800 179.800 179.266 0.534 RESID 99 (A): CA 54.770 54.770 54.952 -0.182 RESID 99 (A): CB 18.110 18.110 18.629 -0.519 RESID 99 (A): H 7.447 7.447 7.706 -0.259 RESID 100 (I): N 116.240 116.240 119.456 -3.216 RESID 100 (I): HA 3.203 3.203 3.549 -0.346 RESID 100 (I): C 178.050 178.050 177.568 0.482 RESID 100 (I): CA 64.550 64.550 65.161 -0.611 RESID 100 (I): CB 37.640 37.640 37.428 0.212 RESID 100 (I): H 7.339 7.339 7.676 -0.337 RESID 101 (Q): N 118.750 118.750 119.169 -0.419 RESID 101 (Q): HA 3.917 3.917 3.765 0.152 RESID 101 (Q): C 177.870 177.870 178.412 -0.542 RESID 101 (Q): CA 59.200 59.200 59.029 0.171 RESID 101 (Q): CB 28.860 28.860 28.826 0.034 RESID 101 (Q): H 8.359 8.359 8.193 0.166 RESID 102 (L): N 117.790 117.790 120.363 -2.573 RESID 102 (L): HA 3.951 3.951 4.073 -0.122 RESID 102 (L): C 179.550 179.550 178.708 0.842 RESID 102 (L): CA 58.190 58.190 58.574 -0.384 RESID 102 (L): CB 42.320 42.320 41.674 0.646 RESID 102 (L): H 8.119 8.119 7.636 0.483 RESID 103 (Q): N 113.650 113.650 118.120 -4.470 RESID 103 (Q): HA 4.426 4.426 4.340 0.086 RESID 103 (Q): C 179.680 179.680 179.162 0.518 RESID 103 (Q): CA 56.550 56.550 58.216 -1.666 RESID 103 (Q): CB 27.480 27.480 28.223 -0.743 RESID 103 (Q): H 6.636 6.636 7.695 -1.059 RESID 104 (F): N 123.740 123.740 120.166 3.574 RESID 104 (F): HA 3.895 3.895 4.065 -0.170 RESID 104 (F): C 180.130 180.130 178.636 1.494 RESID 104 (F): CA 59.760 59.760 61.462 -1.702 RESID 104 (F): CB 36.620 36.620 38.507 -1.887 RESID 104 (F): H 9.161 9.161 8.905 0.256 RESID 105 (K): N 119.280 119.280 119.857 -0.577 RESID 105 (K): HA 4.126 4.126 4.044 0.082 RESID 105 (K): C 177.290 177.290 179.255 -1.965 RESID 105 (K): CA 58.913 58.913 59.474 -0.562 RESID 105 (K): CB 31.920 31.920 32.283 -0.363 RESID 105 (K): H 8.519 8.519 8.166 0.353 RESID 106 (Q): N 114.530 114.530 116.706 -2.176 RESID 106 (Q): HA 4.415 4.415 4.171 0.244 RESID 106 (Q): C 175.450 175.450 176.651 -1.201 RESID 106 (Q): CA 54.850 54.850 57.282 -2.432 RESID 106 (Q): CB 30.010 30.010 29.036 0.974 RESID 106 (Q): H 6.934 6.934 7.899 -0.965 RESID 107 (G): N 106.800 106.800 106.310 0.490 RESID 107 (G): C 173.140 173.140 174.739 -1.599 RESID 107 (G): CA 44.930 44.930 44.976 -0.046 RESID 107 (G): H 7.722 7.722 7.927 -0.205 RESID 108 (N): N 120.230 120.230 121.024 -0.794 RESID 108 (N): HA 4.827 4.827 5.037 -0.210 RESID 108 (N): C 174.820 174.820 174.700 0.120 RESID 108 (N): CA 50.520 50.520 51.033 -0.513 RESID 108 (N): CB 37.090 37.090 36.956 0.134 RESID 108 (N): H 7.654 7.654 8.226 -0.572 RESID 109 (F): N 122.130 122.130 122.725 -0.595 RESID 109 (F): HA 4.038 4.038 3.368 0.670 RESID 109 (F): C 177.270 177.270 177.367 -0.097 RESID 109 (F): CA 60.670 60.670 61.344 -0.674 RESID 109 (F): CB 38.220 38.220 38.410 -0.190 RESID 109 (F): H 7.231 7.231 7.745 -0.514 RESID 110 (K): N 118.670 118.670 119.692 -1.022 RESID 110 (K): HA 3.610 3.610 3.728 -0.118 RESID 110 (K): C 177.680 177.680 178.513 -0.833 RESID 110 (K): CA 60.050 60.050 60.491 -0.441 RESID 110 (K): CB 29.680 29.680 31.947 -2.267 RESID 110 (K): H 8.727 8.727 8.511 0.216 RESID 111 (Q): N 117.980 117.980 117.337 0.643 RESID 111 (Q): HA 3.491 3.491 4.060 -0.569 RESID 111 (Q): C 177.640 177.640 178.715 -1.075 RESID 111 (Q): CA 57.530 57.530 58.923 -1.393 RESID 111 (Q): CB 28.460 28.460 28.259 0.201 RESID 111 (Q): H 8.442 8.442 8.162 0.280 RESID 112 (G): N 103.740 103.740 108.543 -4.803 RESID 112 (G): C 173.970 173.970 176.025 -2.055 RESID 112 (G): CA 48.730 48.730 46.946 1.784 RESID 112 (G): H 8.196 8.196 8.152 0.044 RESID 113 (L): N 119.640 119.640 122.873 -3.233 RESID 113 (L): HA 3.868 3.868 3.997 -0.129 RESID 113 (L): C 177.480 177.480 178.898 -1.418 RESID 113 (L): CA 58.150 58.150 57.734 0.416 RESID 113 (L): CB 41.920 41.920 42.025 -0.105 RESID 113 (L): H 7.614 7.614 8.055 -0.441 RESID 114 (V): N 118.510 118.510 120.696 -2.186 RESID 114 (V): HA 3.269 3.269 3.503 -0.234 RESID 114 (V): C 177.330 177.330 177.926 -0.596 RESID 114 (V): CA 67.787 67.787 67.373 0.414 RESID 114 (V): CB 31.600 31.600 31.552 0.049 RESID 114 (V): H 8.284 8.284 8.679 -0.395 RESID 115 (D): N 119.440 119.440 118.994 0.446 RESID 115 (D): HA 4.261 4.261 4.478 -0.217 RESID 115 (D): C 179.840 179.840 178.978 0.862 RESID 115 (D): CA 56.950 56.950 57.041 -0.091 RESID 115 (D): CB 39.840 39.840 39.949 -0.109 RESID 115 (D): H 8.724 8.724 8.440 0.284 RESID 116 (G): N 107.280 107.280 108.957 -1.677 RESID 116 (G): C 174.130 174.130 176.043 -1.913 RESID 116 (G): CA 47.190 47.190 46.867 0.323 RESID 116 (G): H 8.370 8.370 7.767 0.603 RESID 117 (I): N 123.350 123.350 122.731 0.619 RESID 117 (I): HA 3.307 3.307 3.569 -0.262 RESID 117 (I): C 176.750 176.750 177.821 -1.071 RESID 117 (I): CA 66.168 66.168 65.568 0.600 RESID 117 (I): CB 37.760 37.760 37.833 -0.073 RESID 117 (I): H 8.573 8.573 8.352 0.221 RESID 118 (E): N 119.220 119.220 119.531 -0.311 RESID 118 (E): HA 4.003 4.003 3.915 0.088 RESID 118 (E): C 180.600 180.600 179.353 1.247 RESID 118 (E): CA 59.472 59.472 59.813 -0.341 RESID 118 (E): CB 29.310 29.310 29.053 0.257 RESID 118 (E): H 7.998 7.998 8.396 -0.398 RESID 119 (K): N 118.270 118.270 119.030 -0.760 RESID 119 (K): HA 3.897 3.897 4.093 -0.196 RESID 119 (K): C 179.040 179.040 178.849 0.191 RESID 119 (K): CA 58.090 58.090 58.990 -0.901 RESID 119 (K): CB 31.340 31.340 32.238 -0.898 RESID 119 (K): H 7.846 7.846 7.764 0.082 RESID 120 (A): N 125.280 125.280 122.594 2.686 RESID 120 (A): HA 4.195 4.195 3.956 0.239 RESID 120 (A): C 180.230 180.230 179.270 0.960 RESID 120 (A): CA 55.040 55.040 54.998 0.042 RESID 120 (A): CB 17.380 17.380 18.199 -0.819 RESID 120 (A): H 9.092 9.092 7.630 1.462 RESID 121 (G): N 104.130 104.130 107.045 -2.915 RESID 121 (G): C 174.930 174.930 176.015 -1.085 RESID 121 (G): CA 47.590 47.590 46.891 0.699 RESID 121 (G): H 8.606 8.606 8.594 0.012 RESID 122 (M): N 117.000 117.000 122.220 -5.220 RESID 122 (M): HA 4.183 4.183 4.031 0.152 RESID 122 (M): C 178.500 178.500 177.904 0.596 RESID 122 (M): CA 57.470 57.470 58.863 -1.393 RESID 122 (M): CB 32.200 32.200 32.742 -0.542 RESID 122 (M): H 7.284 7.284 7.973 -0.689 RESID 123 (A): N 124.060 124.060 121.257 2.803 RESID 123 (A): HA 4.076 4.076 4.289 -0.213 RESID 123 (A): C 180.880 180.880 180.616 0.264 RESID 123 (A): CA 54.760 54.760 54.764 -0.004 RESID 123 (A): CB 17.590 17.590 18.503 -0.913 RESID 123 (A): H 8.308 8.308 8.099 0.209 RESID 124 (L): N 117.060 117.060 120.099 -3.039 RESID 124 (L): HA 4.270 4.270 4.297 -0.027 RESID 124 (L): C 179.170 179.170 178.885 0.285 RESID 124 (L): CA 57.840 57.840 57.808 0.032 RESID 124 (L): CB 42.920 42.920 41.871 1.049 RESID 124 (L): H 8.871 8.871 8.891 -0.020 RESID 125 (A): N 120.950 120.950 120.137 0.813 RESID 125 (A): HA 3.956 3.956 4.503 -0.547 RESID 125 (A): C 177.740 177.740 178.924 -1.184 RESID 125 (A): CA 55.220 55.220 54.334 0.886 RESID 125 (A): CB 19.180 19.180 18.382 0.798 RESID 125 (A): H 7.829 7.829 8.192 -0.363 RESID 126 (K): N 113.320 113.320 118.721 -5.401 RESID 126 (K): HA 3.798 3.798 4.065 -0.267 RESID 126 (K): C 176.550 176.550 177.969 -1.419 RESID 126 (K): CA 58.490 58.490 58.840 -0.350 RESID 126 (K): CB 32.620 32.620 32.622 -0.002 RESID 126 (K): H 6.971 6.971 7.697 -0.726 RESID 127 (Y): N 113.850 113.850 116.086 -2.236 RESID 127 (Y): HA 4.067 4.067 4.131 -0.064 RESID 127 (Y): C 174.390 174.390 176.181 -1.791 RESID 127 (Y): CA 58.770 58.770 60.224 -1.454 RESID 127 (Y): CB 41.930 41.930 39.372 2.558 RESID 127 (Y): H 6.817 6.817 7.611 -0.794 RESID 128 (F): N 116.130 116.130 116.561 -0.431 RESID 128 (F): HA 4.907 4.907 5.078 -0.171 RESID 128 (F): C 172.450 172.450 173.484 -1.034 RESID 128 (F): CA 55.003 55.003 54.866 0.137 RESID 128 (F): CB 38.550 38.550 39.430 -0.880 RESID 128 (F): H 8.688 8.688 8.612 0.076 RESID 129 (P): HA 4.680 4.680 4.589 0.091 RESID 129 (P): C 175.720 175.720 176.335 -0.615 RESID 129 (P): CA 63.382 63.382 62.592 0.790 RESID 129 (P): CB 31.810 31.810 32.471 -0.661 RESID 130 (W): N 123.170 123.170 124.425 -1.255 RESID 130 (W): HA 4.031 4.031 4.541 -0.510 RESID 130 (W): C 175.310 175.310 175.622 -0.312 RESID 130 (W): CA 59.510 59.510 59.011 0.499 RESID 130 (W): CB 29.300 29.300 29.985 -0.685 RESID 130 (W): H 7.910 7.910 8.474 -0.564 RESID 131 (K): N 127.060 127.060 125.356 1.704 RESID 131 (K): HA 4.260 4.260 4.265 -0.005 RESID 131 (K): C 174.450 174.450 175.451 -1.001 RESID 131 (K): CA 53.240 53.240 54.463 -1.223 RESID 131 (K): CB 35.250 35.250 35.006 0.244 RESID 131 (K): H 8.097 8.097 7.108 0.989 RESID 132 (K): N 116.250 116.250 121.927 -5.677 RESID 132 (K): HA 3.398 3.398 3.575 -0.177 RESID 132 (K): C 176.550 176.550 176.000 0.550 RESID 132 (K): CA 58.140 58.140 58.191 -0.051 RESID 132 (K): CB 31.880 31.880 32.489 -0.609 RESID 132 (K): H 7.761 7.761 8.274 -0.513 RESID 133 (D): N 116.600 116.600 118.581 -1.981 RESID 133 (D): HA 4.351 4.351 4.583 -0.232 RESID 133 (D): C 175.320 175.320 175.230 0.090 RESID 133 (D): CA 52.520 52.520 53.597 -1.077 RESID 133 (D): CB 38.720 38.720 40.337 -1.617 RESID 133 (D): H 7.633 7.633 7.957 -0.324 RESID 134 (D): N 119.140 119.140 120.693 -1.553 RESID 134 (D): HA 3.989 3.989 4.328 -0.339 RESID 134 (D): C 175.500 175.500 175.588 -0.088 RESID 134 (D): CA 56.410 56.410 55.389 1.021 RESID 134 (D): CB 42.740 42.740 41.276 1.464 RESID 134 (D): H 7.251 7.251 7.265 -0.014 RESID 135 (I): N 123.230 123.230 119.403 3.827 RESID 135 (I): HA 4.301 4.301 4.544 -0.243 RESID 135 (I): C 176.300 176.300 174.691 1.609 RESID 135 (I): CA 58.640 58.640 58.512 0.128 RESID 135 (I): CB 40.800 40.800 40.412 0.388 RESID 135 (I): H 8.351 8.351 7.948 0.403 RESID 136 (D): N 131.670 131.670 120.947 10.723 RESID 136 (D): HA 5.640 5.640 5.009 0.631 RESID 136 (D): C 176.150 176.150 175.254 0.896 RESID 136 (D): CA 52.560 52.560 53.236 -0.676 RESID 136 (D): CB 38.180 38.180 41.951 -3.771 RESID 136 (D): H 9.036 9.036 8.218 0.818 RESID 137 (E): N 125.270 125.270 124.425 0.845 RESID 137 (E): HA 3.735 3.735 4.551 -0.816 RESID 137 (E): C 176.110 176.110 176.189 -0.079 RESID 137 (E): CA 59.490 59.490 56.208 3.282 RESID 137 (E): CB 32.880 32.880 31.560 1.320 RESID 137 (E): H 8.435 8.435 9.565 -1.130 RESID 138 (L): N 117.210 117.210 122.184 -4.974 RESID 138 (L): HA 4.960 4.960 4.717 0.243 RESID 138 (L): C 173.560 173.560 174.638 -1.078 RESID 138 (L): CA 50.310 50.310 51.950 -1.640 RESID 138 (L): CB 41.350 41.350 43.111 -1.762 RESID 138 (L): H 8.308 8.308 8.261 0.047 RESID 139 (P): HA 4.335 4.335 4.512 -0.177 RESID 139 (P): C 177.700 177.700 176.802 0.898 RESID 139 (P): CA 62.550 62.550 62.077 0.473 RESID 139 (P): CB 32.520 32.520 32.762 -0.242 RESID 140 (N): N 120.930 120.930 116.950 3.980 RESID 140 (N): HA 4.730 4.730 4.589 0.141 RESID 140 (N): C 174.460 174.460 174.995 -0.535 RESID 140 (N): CA 52.790 52.790 54.232 -1.442 RESID 140 (N): CB 38.520 38.520 39.101 -0.581 RESID 140 (N): H 9.213 9.213 8.632 0.581 RESID 141 (T): N 107.730 107.730 110.978 -3.248 RESID 141 (T): HA 3.853 3.853 4.342 -0.489 RESID 141 (T): C 176.410 176.410 174.349 2.061 RESID 141 (T): CA 61.560 61.560 61.419 0.141 RESID 141 (T): CB 69.450 69.450 70.544 -1.094 RESID 141 (T): H 7.003 7.003 7.427 -0.424 RESID 142 (I): N 129.530 129.530 122.549 6.981 RESID 142 (I): HA 3.976 3.976 4.143 -0.167 RESID 142 (I): C 176.020 176.020 175.874 0.146 RESID 142 (I): CA 62.150 62.150 61.591 0.559 RESID 142 (I): CB 37.890 37.890 38.348 -0.458 RESID 142 (I): H 9.030 9.030 8.431 0.599 RESID 143 (S): N 124.630 124.630 123.245 1.385 RESID 143 (S): HA 4.481 4.481 4.663 -0.182 RESID 143 (S): C 172.920 172.920 172.679 0.241 RESID 143 (S): CA 57.120 57.120 57.527 -0.407 RESID 143 (S): CB 60.710 60.710 64.727 -4.017 RESID 143 (S): H 8.709 8.709 8.673 0.036 RESID 144 (K): N 126.170 126.170 122.932 3.238 RESID 144 (K): HA 4.954 4.954 4.617 0.337 RESID 144 (K): C 175.910 175.910 176.529 -0.619 RESID 144 (K): CA 54.580 54.580 54.559 0.022 RESID 144 (K): CB 35.170 35.170 36.278 -1.108 RESID 144 (K): H 8.043 8.043 8.182 -0.139 N HA C CA CB H RESID 4 (I): -1.068 -0.481 0.484 0.222 -2.866 -0.155 RESID 5 (E): -3.420 -0.340 0.278 1.049 0.039 -0.184 RESID 6 (E): 1.236 0.159 0.758 -1.634 0.844 -0.751 RESID 7 (F): 2.408 -0.020 0.357 0.328 0.244 -0.049 RESID 8 (L): -2.415 0.153 0.542 -0.078 0.479 -0.422 RESID 9 (T): 0.235 0.036 -0.309 -0.115 -0.250 0.752 RESID 10 (A): -0.073 0.024 1.211 0.137 -0.538 0.159 RESID 11 (E): 0.245 -0.131 0.286 0.445 0.152 -0.268 RESID 12 (E): 1.024 -0.218 -0.895 -0.242 1.363 0.060 RESID 13 (E): -0.975 -0.418 -0.837 1.347 -0.378 -0.146 RESID 14 (K): -2.142 -0.213 -1.194 0.221 -0.313 -0.237 RESID 15 (A): -2.466 0.029 0.962 -0.429 -0.690 -0.646 RESID 16 (I): 1.228 -0.216 -1.031 0.987 -0.851 -0.008 RESID 17 (V): 0.539 -0.091 0.617 0.753 -0.252 0.531 RESID 18 (D): 0.622 -0.226 0.403 0.098 -1.149 0.630 RESID 19 (A): 0.191 0.081 1.280 0.161 -0.781 0.369 RESID 20 (I): 3.716 -0.227 -1.356 1.418 0.573 0.659 RESID 21 (R): 0.218 -0.193 0.673 -0.498 -1.002 0.576 RESID 22 (D): -0.292 -0.224 0.645 0.541 -0.714 0.203 RESID 23 (A): 2.668 0.197 1.545 0.405 0.216 0.599 RESID 24 (E): -0.758 -0.067 -1.114 -0.273 -1.458 0.483 RESID 25 (K): 0.697 -0.486 0.139 1.598 0.609 -0.288 RESID 26 (N): -1.869 -0.060 0.087 -0.663 -1.008 -0.168 RESID 27 (T): 0.777 0.622 -2.321 -3.762 0.121 -0.202 RESID 28 (S): -1.598 -0.001 1.427 -0.531 0.809 -1.043 RESID 29 (G): 2.862 ----- -1.432 0.391 ----- 1.749 RESID 30 (E): -0.078 0.061 -0.240 -1.030 0.191 -1.575 RESID 31 (I): -3.725 0.695 0.188 -0.614 4.163 -0.160 RESID 32 (R): -6.268 0.308 -0.375 0.776 0.764 -0.088 RESID 33 (V): -0.693 0.304 0.444 -0.298 0.190 -0.155 RESID 34 (H): -2.570 0.288 -0.066 0.300 3.325 -0.676 RESID 35 (L): -2.941 -0.150 0.516 -1.326 -0.613 -0.022 RESID 36 (E): -8.913 -0.069 -1.236 -1.081 -1.442 -0.229 RESID 37 (K): -0.546 -0.515 -1.079 1.429 -0.228 0.293 RESID 38 (T): -4.384 -0.166 -1.260 -1.239 -0.209 -0.414 RESID 39 (S): -5.335 -0.069 0.664 -0.506 0.123 -0.398 RESID 40 (E): 1.232 -0.232 0.650 -0.216 -0.001 -0.121 RESID 41 (I): 0.805 0.039 0.799 1.034 -0.951 0.093 RESID 42 (D): 0.713 -0.388 -0.023 0.124 1.226 -0.310 RESID 43 (V): -0.153 -0.009 -1.158 0.164 -0.760 -0.447 RESID 44 (F): 1.349 -0.147 0.940 0.752 0.068 -0.040 RESID 45 (D): 1.233 0.053 -0.371 -0.429 -2.106 -1.094 RESID 46 (R): -0.597 -0.063 -1.285 -2.160 -1.547 0.185 RESID 47 (A): -1.117 -0.708 -1.185 -0.109 -0.780 -0.208 RESID 48 (M): -2.099 -1.064 -0.049 -0.138 0.602 -0.600 RESID 49 (D): 1.276 -0.133 -0.206 0.137 -0.548 -0.270 RESID 50 (V): 1.093 -0.462 -1.005 0.421 -1.303 0.239 RESID 51 (F): -0.754 -0.493 -0.080 0.086 0.043 -0.487 RESID 52 (H): -2.890 -0.567 0.924 0.853 -1.677 -0.493 RESID 53 (N): 5.249 -0.216 0.660 0.775 -0.337 0.830 RESID 54 (L): -1.313 -0.154 -0.037 -0.792 0.727 0.413 RESID 55 (K): 1.740 0.003 0.412 -0.511 -1.178 0.315 RESID 56 (M): -2.134 -0.394 -3.062 -1.817 -3.207 -0.136 RESID 57 (D): -3.662 0.004 -1.081 -2.970 -1.115 0.396 RESID 58 (N): 3.236 0.217 -1.264 -1.509 -1.785 -0.636 RESID 59 (T): -3.275 -0.031 0.887 -1.124 0.572 0.232 RESID 60 (K): 4.429 -0.275 2.090 1.099 0.187 1.718 RESID 61 (L): -3.208 0.090 -0.362 -1.522 -2.148 0.672 RESID 62 (Q): 1.554 -0.211 0.786 0.036 0.536 -0.611 RESID 63 (N): 1.675 -0.555 -0.839 -1.343 -4.447 0.151 RESID 64 (G): -2.778 ----- 0.134 -0.497 ----- -0.085 RESID 65 (V): -1.413 -0.251 -1.346 -0.171 -0.321 -0.110 RESID 66 (L): -0.509 -0.142 -0.016 -1.721 1.399 -0.225 RESID 67 (I): -2.231 -0.142 -1.872 0.329 0.072 -0.165 RESID 68 (Y): -1.127 -0.221 0.056 -0.830 1.277 0.347 RESID 69 (V): -1.833 -0.321 -1.341 0.339 -0.897 -0.498 RESID 70 (A): -0.776 -0.552 0.315 -1.230 -1.725 -0.984 RESID 71 (V): -4.290 -1.206 1.501 0.573 -0.092 -0.365 RESID 72 (E): -0.318 -0.293 -0.065 0.566 -0.786 1.168 RESID 73 (D): -2.493 -0.082 -1.061 -0.132 -0.102 -0.756 RESID 74 (K): -0.682 -0.838 -0.495 -0.443 -2.282 -0.586 RESID 75 (T): 1.082 -0.042 -0.980 0.546 -0.088 0.073 RESID 76 (F): -1.175 0.208 -0.394 0.032 1.052 0.119 RESID 77 (V): -1.012 -0.456 -1.275 -0.099 1.534 0.199 RESID 78 (I): 0.255 0.002 -0.688 -0.357 -0.804 -0.236 RESID 79 (Y): 2.302 -0.686 -1.029 0.099 -2.068 0.678 RESID 80 (G): 1.386 ----- -1.494 -1.080 ----- -0.076 RESID 81 (D): -5.308 -0.158 -0.704 -2.552 -1.353 -0.964 RESID 82 (K): -1.122 -0.163 -2.466 -0.730 1.374 0.296 RESID 83 (G): -1.211 ----- 1.268 -0.286 ----- 0.359 RESID 84 (I): -4.612 -0.054 -0.605 -1.214 0.738 -0.362 RESID 85 (N): -0.233 -0.231 -0.002 0.317 -0.285 -0.778 RESID 86 (D): -2.182 -0.169 -0.594 0.702 -0.214 0.467 RESID 87 (V): -3.161 0.049 0.374 -1.471 0.171 -0.393 RESID 88 (V): -1.254 -0.412 0.731 0.799 -0.588 -0.878 RESID 89 (S): -3.725 -0.072 0.321 0.213 -0.571 -0.999 RESID 90 (D): -0.630 -0.015 -1.223 -0.139 0.257 -0.172 RESID 91 (D): -2.893 0.065 -0.459 -3.460 -0.629 0.012 RESID 92 (F): 1.342 -0.556 0.266 1.427 1.102 -0.025 RESID 93 (W): -5.644 0.078 -1.639 -3.218 0.468 0.746 RESID 94 (D): 2.156 -0.124 0.586 1.170 -1.665 -0.576 RESID 95 (T): 0.093 0.070 0.924 -0.476 -0.149 0.547 RESID 96 (T): 4.511 -0.112 -1.094 1.944 -0.168 0.607 RESID 97 (R): -1.421 -0.129 -0.483 0.544 -0.290 1.134 RESID 98 (N): -1.902 -0.078 -0.786 0.257 0.424 0.076 RESID 99 (A): -2.252 -0.002 0.534 -0.182 -0.519 -0.259 RESID 100 (I): -3.216 -0.346 0.482 -0.611 0.212 -0.337 RESID 101 (Q): -0.419 0.152 -0.542 0.171 0.034 0.166 RESID 102 (L): -2.573 -0.122 0.842 -0.384 0.646 0.483 RESID 103 (Q): -4.470 0.086 0.518 -1.666 -0.743 -1.059 RESID 104 (F): 3.574 -0.170 1.494 -1.702 -1.887 0.256 RESID 105 (K): -0.577 0.082 -1.965 -0.562 -0.363 0.353 RESID 106 (Q): -2.176 0.244 -1.201 -2.432 0.974 -0.965 RESID 107 (G): 0.490 ----- -1.599 -0.046 ----- -0.205 RESID 108 (N): -0.794 -0.210 0.120 -0.513 0.134 -0.572 RESID 109 (F): -0.595 0.670 -0.097 -0.674 -0.190 -0.514 RESID 110 (K): -1.022 -0.118 -0.833 -0.441 -2.267 0.216 RESID 111 (Q): 0.643 -0.569 -1.075 -1.393 0.201 0.280 RESID 112 (G): -4.803 ----- -2.055 1.784 ----- 0.044 RESID 113 (L): -3.233 -0.129 -1.418 0.416 -0.105 -0.441 RESID 114 (V): -2.186 -0.234 -0.596 0.414 0.049 -0.395 RESID 115 (D): 0.446 -0.217 0.862 -0.091 -0.109 0.284 RESID 116 (G): -1.677 ----- -1.913 0.323 ----- 0.603 RESID 117 (I): 0.619 -0.262 -1.071 0.600 -0.073 0.221 RESID 118 (E): -0.311 0.088 1.247 -0.341 0.257 -0.398 RESID 119 (K): -0.760 -0.196 0.191 -0.901 -0.898 0.082 RESID 120 (A): 2.686 0.239 0.960 0.042 -0.819 1.462 RESID 121 (G): -2.915 ----- -1.085 0.699 ----- 0.012 RESID 122 (M): -5.220 0.152 0.596 -1.393 -0.542 -0.689 RESID 123 (A): 2.803 -0.213 0.264 -0.004 -0.913 0.209 RESID 124 (L): -3.039 -0.027 0.285 0.032 1.049 -0.020 RESID 125 (A): 0.813 -0.547 -1.184 0.886 0.798 -0.363 RESID 126 (K): -5.401 -0.267 -1.419 -0.350 -0.002 -0.726 RESID 127 (Y): -2.236 -0.064 -1.791 -1.454 2.558 -0.794 RESID 128 (F): -0.431 -0.171 -1.034 0.137 -0.880 0.076 RESID 129 (P): ----- 0.091 -0.615 0.790 -0.661 ----- RESID 130 (W): -1.255 -0.510 -0.312 0.499 -0.685 -0.564 RESID 131 (K): 1.704 -0.005 -1.001 -1.223 0.244 0.989 RESID 132 (K): -5.677 -0.177 0.550 -0.051 -0.609 -0.513 RESID 133 (D): -1.981 -0.232 0.090 -1.077 -1.617 -0.324 RESID 134 (D): -1.553 -0.339 -0.088 1.021 1.464 -0.014 RESID 135 (I): 3.827 -0.243 1.609 0.128 0.388 0.403 RESID 136 (D): 10.723 0.631 0.896 -0.676 -3.771 0.818 RESID 137 (E): 0.845 -0.816 -0.079 3.282 1.320 -1.130 RESID 138 (L): -4.974 0.243 -1.078 -1.640 -1.762 0.047 RESID 139 (P): ----- -0.177 0.898 0.473 -0.242 ----- RESID 140 (N): 3.980 0.141 -0.535 -1.442 -0.581 0.581 RESID 141 (T): -3.248 -0.489 2.061 0.141 -1.094 -0.424 RESID 142 (I): 6.981 -0.167 0.146 0.559 -0.458 0.599 RESID 143 (S): 1.385 -0.182 0.241 -0.407 -4.017 0.036 RESID 144 (K): 3.238 0.337 -0.619 0.022 -1.108 -0.139 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 139 Average Difference: 0.694 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 150 Average Difference: 0.151 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 142 Average Difference: 0.201 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 142 Average Difference: 0.212 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 134 Average Difference: 0.318 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 139 Average Difference: 0.046 +/- 0.565 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.445 -0.128 RESID 3 (K): C 176.840 176.840 177.435 -0.595 RESID 3 (K): CA 56.180 56.180 56.021 0.159 RESID 3 (K): CB 33.030 33.030 32.656 0.374 RESID 4 (I): N 122.990 122.990 121.193 1.797 RESID 4 (I): HA 3.919 3.919 4.043 -0.124 RESID 4 (I): C 176.120 176.120 176.780 -0.660 RESID 4 (I): CA 61.530 61.530 63.135 -1.605 RESID 4 (I): CB 38.040 38.040 38.317 -0.277 RESID 4 (I): H 8.391 8.391 8.456 -0.065 RESID 5 (E): N 123.430 123.430 120.604 2.826 RESID 5 (E): HA 4.116 4.116 4.395 -0.279 RESID 5 (E): C 175.830 175.830 175.555 0.275 RESID 5 (E): CA 56.900 56.900 56.361 0.539 RESID 5 (E): CB 29.350 29.350 27.293 2.057 RESID 5 (E): H 8.508 8.508 8.381 0.127 RESID 6 (E): N 119.490 119.490 121.048 -1.558 RESID 6 (E): HA 4.128 4.128 4.150 -0.022 RESID 6 (E): C 176.270 176.270 177.449 -1.179 RESID 6 (E): CA 55.700 55.700 58.005 -2.305 RESID 6 (E): CB 30.190 30.190 29.751 0.439 RESID 6 (E): H 7.843 7.843 8.168 -0.325 RESID 7 (F): N 121.090 121.090 117.861 3.229 RESID 7 (F): HA 4.284 4.284 4.307 -0.023 RESID 7 (F): C 174.810 174.810 175.550 -0.740 RESID 7 (F): CA 59.660 59.660 60.666 -1.006 RESID 7 (F): CB 39.990 39.990 39.610 0.380 RESID 7 (F): H 8.092 8.092 8.127 -0.035 RESID 8 (L): N 116.700 116.700 115.433 1.267 RESID 8 (L): HA 4.792 4.792 5.155 -0.363 RESID 8 (L): C 176.940 176.940 175.939 1.001 RESID 8 (L): CA 52.730 52.730 52.474 0.256 RESID 8 (L): CB 45.650 45.650 46.191 -0.541 RESID 8 (L): H 7.721 7.721 7.575 0.146 RESID 9 (T): N 113.700 113.700 111.141 2.559 RESID 9 (T): HA 4.397 4.397 4.639 -0.242 RESID 9 (T): C 175.410 175.410 175.898 -0.488 RESID 9 (T): CA 60.650 60.650 59.902 0.748 RESID 9 (T): CB 70.800 70.800 71.750 -0.950 RESID 9 (T): H 9.224 9.224 8.945 0.279 RESID 10 (A): N 123.350 123.350 126.874 -3.524 RESID 10 (A): HA 4.036 4.036 4.090 -0.054 RESID 10 (A): C 181.050 181.050 179.562 1.488 RESID 10 (A): CA 55.500 55.500 54.858 0.642 RESID 10 (A): CB 17.914 17.914 18.601 -0.687 RESID 10 (A): H 8.881 8.881 8.941 -0.060 RESID 11 (E): N 117.680 117.680 118.079 -0.399 RESID 11 (E): HA 3.949 3.949 4.045 -0.096 RESID 11 (E): C 179.500 179.500 179.279 0.221 RESID 11 (E): CA 59.490 59.490 59.217 0.273 RESID 11 (E): CB 29.120 29.120 29.490 -0.370 RESID 11 (E): H 8.460 8.460 7.969 0.491 RESID 12 (E): N 121.860 121.860 120.364 1.496 RESID 12 (E): HA 3.818 3.818 4.080 -0.262 RESID 12 (E): C 178.130 178.130 178.941 -0.811 RESID 12 (E): CA 59.210 59.210 59.410 -0.201 RESID 12 (E): CB 30.800 30.800 29.747 1.053 RESID 12 (E): H 7.698 7.698 7.684 0.014 RESID 13 (E): N 118.170 118.170 119.843 -1.673 RESID 13 (E): HA 3.640 3.640 4.028 -0.388 RESID 13 (E): C 178.070 178.070 179.077 -1.007 RESID 13 (E): CA 60.539 60.539 59.497 1.042 RESID 13 (E): CB 29.130 29.130 29.560 -0.430 RESID 13 (E): H 8.493 8.493 8.580 -0.087 RESID 14 (K): N 117.980 117.980 118.733 -0.753 RESID 14 (K): HA 3.887 3.887 4.050 -0.163 RESID 14 (K): C 177.420 177.420 178.713 -1.293 RESID 14 (K): CA 59.350 59.350 59.551 -0.201 RESID 14 (K): CB 32.200 32.200 32.254 -0.054 RESID 14 (K): H 7.650 7.650 7.930 -0.280 RESID 15 (A): N 119.210 119.210 122.360 -3.150 RESID 15 (A): HA 4.098 4.098 4.115 -0.017 RESID 15 (A): C 180.550 180.550 179.303 1.247 RESID 15 (A): CA 54.600 54.600 54.897 -0.297 RESID 15 (A): CB 17.790 17.790 18.443 -0.653 RESID 15 (A): H 7.362 7.362 7.344 0.018 RESID 16 (I): N 119.990 119.990 119.593 0.397 RESID 16 (I): HA 3.493 3.493 3.677 -0.184 RESID 16 (I): C 176.510 176.510 177.648 -1.138 RESID 16 (I): CA 65.072 65.072 64.336 0.736 RESID 16 (I): CB 37.580 37.580 38.356 -0.776 RESID 16 (I): H 7.592 7.592 7.762 -0.170 RESID 17 (V): N 121.520 121.520 121.180 0.340 RESID 17 (V): HA 3.504 3.504 3.561 -0.057 RESID 17 (V): C 178.620 178.620 177.959 0.661 RESID 17 (V): CA 67.324 67.324 66.837 0.487 RESID 17 (V): CB 31.350 31.350 31.670 -0.320 RESID 17 (V): H 8.155 8.155 8.516 -0.361 RESID 18 (D): N 120.000 120.000 119.589 0.411 RESID 18 (D): HA 4.223 4.223 4.442 -0.219 RESID 18 (D): C 177.980 177.980 178.149 -0.169 RESID 18 (D): CA 57.050 57.050 57.025 0.025 RESID 18 (D): CB 39.410 39.410 40.147 -0.737 RESID 18 (D): H 8.605 8.605 8.016 0.589 RESID 19 (A): N 122.620 122.620 123.071 -0.451 RESID 19 (A): HA 4.194 4.194 4.107 0.087 RESID 19 (A): C 180.720 180.720 179.674 1.046 RESID 19 (A): CA 54.970 54.970 55.027 -0.057 RESID 19 (A): CB 17.850 17.850 18.342 -0.492 RESID 19 (A): H 7.702 7.702 7.434 0.268 RESID 20 (I): N 122.620 122.620 118.770 3.850 RESID 20 (I): HA 3.309 3.309 3.648 -0.339 RESID 20 (I): C 176.740 176.740 178.219 -1.479 RESID 20 (I): CA 66.830 66.830 64.198 2.632 RESID 20 (I): CB 38.140 38.140 36.761 1.379 RESID 20 (I): H 8.234 8.234 7.861 0.373 RESID 21 (R): N 119.660 119.660 118.889 0.771 RESID 21 (R): HA 3.899 3.899 4.237 -0.338 RESID 21 (R): C 179.540 179.540 178.880 0.660 RESID 21 (R): CA 58.990 58.990 59.330 -0.339 RESID 21 (R): CB 29.020 29.020 29.867 -0.847 RESID 21 (R): H 8.212 8.212 7.799 0.413 RESID 22 (D): N 118.640 118.640 118.992 -0.352 RESID 22 (D): HA 4.239 4.239 4.488 -0.249 RESID 22 (D): C 179.190 179.190 178.004 1.186 RESID 22 (D): CA 57.270 57.270 56.456 0.814 RESID 22 (D): CB 39.770 39.770 40.960 -1.190 RESID 22 (D): H 8.137 8.137 7.619 0.518 RESID 23 (A): N 126.120 126.120 123.853 2.267 RESID 23 (A): HA 4.207 4.207 3.987 0.220 RESID 23 (A): C 181.060 181.060 179.709 1.351 RESID 23 (A): CA 55.430 55.430 55.028 0.402 RESID 23 (A): CB 18.690 18.690 18.544 0.146 RESID 23 (A): H 8.500 8.500 7.837 0.663 RESID 24 (E): N 115.460 115.460 117.353 -1.893 RESID 24 (E): HA 4.213 4.213 4.077 0.136 RESID 24 (E): C 176.390 176.390 178.061 -1.671 RESID 24 (E): CA 58.180 58.180 58.953 -0.773 RESID 24 (E): CB 28.200 28.200 29.699 -1.499 RESID 24 (E): H 8.451 8.451 8.174 0.277 RESID 25 (K): N 115.790 115.790 115.515 0.275 RESID 25 (K): HA 3.739 3.739 4.057 -0.318 RESID 25 (K): C 176.020 176.020 176.358 -0.338 RESID 25 (K): CA 56.220 56.220 57.150 -0.930 RESID 25 (K): CB 32.070 32.070 32.095 -0.025 RESID 25 (K): H 7.083 7.083 7.343 -0.260 RESID 26 (N): N 115.060 115.060 116.065 -1.005 RESID 26 (N): HA 4.749 4.749 4.687 0.062 RESID 26 (N): C 174.280 174.280 173.914 0.366 RESID 26 (N): CA 53.050 53.050 53.432 -0.382 RESID 26 (N): CB 40.410 40.410 41.630 -1.220 RESID 26 (N): H 7.931 7.931 8.025 -0.094 RESID 27 (T): N 113.430 113.430 113.033 0.397 RESID 27 (T): HA 5.507 5.507 5.145 0.362 RESID 27 (T): C 170.850 170.850 172.940 -2.090 RESID 27 (T): CA 57.130 57.130 60.296 -3.166 RESID 27 (T): CB 70.200 70.200 70.996 -0.796 RESID 27 (T): H 7.619 7.619 7.792 -0.173 RESID 28 (S): N 119.450 119.450 119.579 -0.129 RESID 28 (S): HA 4.773 4.773 4.866 -0.093 RESID 28 (S): C 176.330 176.330 173.548 2.782 RESID 28 (S): CA 58.913 58.913 58.080 0.833 RESID 28 (S): CB 64.360 64.360 63.702 0.659 RESID 28 (S): H 7.706 7.706 8.321 -0.615 RESID 29 (G): N 111.350 111.350 107.989 3.361 RESID 29 (G): C 171.210 171.210 173.509 -2.299 RESID 29 (G): CA 44.643 44.643 43.967 0.676 RESID 29 (G): H 9.011 9.011 7.545 1.466 RESID 30 (E): N 120.620 120.620 120.916 -0.296 RESID 30 (E): HA 4.867 4.867 4.735 0.132 RESID 30 (E): C 174.500 174.500 175.188 -0.688 RESID 30 (E): CA 54.320 54.320 55.021 -0.701 RESID 30 (E): CB 34.030 34.030 32.303 1.727 RESID 30 (E): H 6.897 6.897 8.123 -1.226 RESID 31 (I): N 121.650 121.650 124.047 -2.397 RESID 31 (I): HA 5.171 5.171 4.435 0.736 RESID 31 (I): C 175.550 175.550 174.311 1.239 RESID 31 (I): CA 59.740 59.740 60.371 -0.631 RESID 31 (I): CB 42.520 42.520 40.358 2.162 RESID 31 (I): H 8.546 8.546 8.636 -0.090 RESID 32 (R): N 121.690 121.690 125.723 -4.033 RESID 32 (R): HA 4.951 4.951 4.763 0.188 RESID 32 (R): C 173.740 173.740 173.845 -0.105 RESID 32 (R): CA 55.220 55.220 54.389 0.831 RESID 32 (R): CB 34.720 34.720 34.734 -0.014 RESID 32 (R): H 8.751 8.751 8.838 -0.087 RESID 33 (V): N 120.770 120.770 124.635 -3.865 RESID 33 (V): HA 4.972 4.972 4.442 0.530 RESID 33 (V): C 173.790 173.790 174.107 -0.317 RESID 33 (V): CA 59.700 59.700 61.473 -1.773 RESID 33 (V): CB 34.820 34.820 33.949 0.871 RESID 33 (V): H 8.617 8.617 8.674 -0.057 RESID 34 (H): N 125.000 125.000 126.874 -1.874 RESID 34 (H): HA 5.743 5.743 5.655 0.088 RESID 34 (H): C 172.790 172.790 173.270 -0.480 RESID 34 (H): CA 54.370 54.370 54.006 0.364 RESID 34 (H): CB 36.840 36.840 33.297 3.543 RESID 34 (H): H 8.552 8.552 9.063 -0.511 RESID 35 (L): N 124.400 124.400 126.646 -2.246 RESID 35 (L): HA 4.800 4.800 4.652 0.148 RESID 35 (L): C 174.490 174.490 173.926 0.564 RESID 35 (L): CA 52.190 52.190 53.731 -1.541 RESID 35 (L): CB 44.880 44.880 45.803 -0.923 RESID 35 (L): H 8.006 8.006 8.362 -0.356 RESID 36 (E): N 116.112 116.112 125.105 -8.993 RESID 36 (E): HA 4.573 4.573 4.536 0.037 RESID 36 (E): C 174.350 174.350 175.125 -0.775 RESID 36 (E): CA 54.130 54.130 55.230 -1.100 RESID 36 (E): CB 31.960 31.960 33.174 -1.214 RESID 36 (E): H 8.235 8.235 8.158 0.077 RESID 37 (K): N 121.210 121.210 122.079 -0.869 RESID 37 (K): HA 3.731 3.731 4.157 -0.426 RESID 37 (K): C 175.200 175.200 176.941 -1.741 RESID 37 (K): CA 61.410 61.410 58.913 2.497 RESID 37 (K): CB 33.090 33.090 33.249 -0.159 RESID 37 (K): H 9.055 9.055 8.476 0.579 RESID 38 (T): N 107.310 107.310 111.424 -4.114 RESID 38 (T): HA 4.448 4.448 4.566 -0.118 RESID 38 (T): C 171.420 171.420 173.274 -1.854 RESID 38 (T): CA 59.530 59.530 60.674 -1.144 RESID 38 (T): CB 69.570 69.570 70.286 -0.716 RESID 38 (T): H 7.480 7.480 7.928 -0.448 RESID 39 (S): N 116.050 116.050 121.589 -5.539 RESID 39 (S): HA 4.641 4.641 4.761 -0.120 RESID 39 (S): C 175.590 175.590 174.745 0.845 RESID 39 (S): CA 57.340 57.340 57.912 -0.572 RESID 39 (S): CB 64.560 64.560 64.354 0.206 RESID 39 (S): H 8.177 8.177 8.789 -0.612 RESID 40 (E): N 124.630 124.630 123.750 0.880 RESID 40 (E): HA 4.118 4.118 4.247 -0.129 RESID 40 (E): C 176.520 176.520 176.549 -0.029 RESID 40 (E): CA 58.100 58.100 57.798 0.302 RESID 40 (E): CB 29.950 29.950 29.996 -0.046 RESID 40 (E): H 8.905 8.905 8.809 0.096 RESID 41 (I): N 113.290 113.290 114.927 -1.637 RESID 41 (I): HA 4.460 4.460 4.326 0.134 RESID 41 (I): C 175.350 175.350 174.975 0.375 RESID 41 (I): CA 59.490 59.490 58.766 0.724 RESID 41 (I): CB 40.150 40.150 39.862 0.288 RESID 41 (I): H 7.446 7.446 7.317 0.129 RESID 42 (D): N 122.230 122.230 120.823 1.407 RESID 42 (D): HA 4.280 4.280 4.650 -0.370 RESID 42 (D): C 177.430 177.430 177.174 0.256 RESID 42 (D): CA 55.360 55.360 53.764 1.596 RESID 42 (D): CB 42.690 42.690 41.618 1.072 RESID 42 (D): H 8.271 8.271 8.339 -0.068 RESID 43 (V): N 122.150 122.150 126.335 -4.185 RESID 43 (V): HA 3.569 3.569 3.494 0.075 RESID 43 (V): C 175.780 175.780 177.244 -1.464 RESID 43 (V): CA 65.420 65.420 65.150 0.270 RESID 43 (V): CB 31.300 31.300 32.051 -0.751 RESID 43 (V): H 8.160 8.160 8.668 -0.508 RESID 44 (F): N 121.770 121.770 119.794 1.976 RESID 44 (F): HA 3.892 3.892 3.989 -0.097 RESID 44 (F): C 177.140 177.140 176.546 0.594 RESID 44 (F): CA 62.190 62.190 61.222 0.968 RESID 44 (F): CB 38.350 38.350 38.983 -0.632 RESID 44 (F): H 8.101 8.101 7.690 0.411 RESID 45 (D): N 119.540 119.540 119.668 -0.128 RESID 45 (D): HA 4.106 4.106 4.005 0.101 RESID 45 (D): C 178.380 178.380 178.272 0.108 RESID 45 (D): CA 57.010 57.010 57.478 -0.468 RESID 45 (D): CB 37.900 37.900 40.220 -2.320 RESID 45 (D): H 7.317 7.317 8.212 -0.895 RESID 46 (R): N 119.920 119.920 120.675 -0.755 RESID 46 (R): HA 3.733 3.733 3.783 -0.050 RESID 46 (R): C 176.750 176.750 178.100 -1.350 RESID 46 (R): CA 57.136 57.136 59.206 -2.070 RESID 46 (R): CB 28.590 28.590 30.076 -1.486 RESID 46 (R): H 8.246 8.246 8.099 0.147 RESID 47 (A): N 120.910 120.910 121.667 -0.757 RESID 47 (A): HA 3.048 3.048 3.790 -0.742 RESID 47 (A): C 177.810 177.810 178.825 -1.015 RESID 47 (A): CA 55.010 55.010 54.974 0.035 RESID 47 (A): CB 17.400 17.400 18.169 -0.769 RESID 47 (A): H 7.803 7.803 7.994 -0.191 RESID 48 (M): N 115.800 115.800 118.831 -3.031 RESID 48 (M): HA 2.568 2.568 3.541 -0.973 RESID 48 (M): C 177.790 177.790 177.609 0.181 RESID 48 (M): CA 58.910 58.910 59.092 -0.182 RESID 48 (M): CB 32.750 32.750 32.106 0.644 RESID 48 (M): H 7.148 7.148 7.455 -0.307 RESID 49 (D): N 121.130 121.130 120.060 1.070 RESID 49 (D): HA 4.326 4.326 4.303 0.023 RESID 49 (D): C 178.960 178.960 179.144 -0.184 RESID 49 (D): CA 57.330 57.330 57.821 -0.491 RESID 49 (D): CB 40.180 40.180 40.707 -0.527 RESID 49 (D): H 7.656 7.656 7.935 -0.279 RESID 50 (V): N 122.030 122.030 120.164 1.866 RESID 50 (V): HA 3.150 3.150 3.573 -0.423 RESID 50 (V): C 176.610 176.610 177.848 -1.238 RESID 50 (V): CA 66.980 66.980 66.399 0.581 RESID 50 (V): CB 30.450 30.450 31.701 -1.251 RESID 50 (V): H 8.506 8.506 8.323 0.183 RESID 51 (F): N 120.010 120.010 120.807 -0.797 RESID 51 (F): HA 3.701 3.701 4.192 -0.491 RESID 51 (F): C 176.990 176.990 177.328 -0.338 RESID 51 (F): CA 61.610 61.610 61.084 0.526 RESID 51 (F): CB 39.350 39.350 39.208 0.142 RESID 51 (F): H 8.236 8.236 8.444 -0.208 RESID 52 (H): N 114.400 114.400 117.836 -3.436 RESID 52 (H): HA 4.322 4.322 4.782 -0.460 RESID 52 (H): C 179.389 179.389 178.509 0.880 RESID 52 (H): CA 59.670 59.670 59.323 0.347 RESID 52 (H): CB 28.380 28.380 29.903 -1.523 RESID 52 (H): H 7.595 7.595 8.541 -0.946 RESID 53 (N): N 125.300 125.300 119.695 5.605 RESID 53 (N): HA 4.346 4.346 4.549 -0.203 RESID 53 (N): C 177.560 177.560 177.090 0.470 RESID 53 (N): CA 56.260 56.260 55.439 0.821 RESID 53 (N): CB 38.020 38.020 38.325 -0.305 RESID 53 (N): H 9.216 9.216 8.387 0.829 RESID 54 (L): N 117.070 117.070 117.980 -0.910 RESID 54 (L): HA 4.114 4.114 4.197 -0.083 RESID 54 (L): C 175.780 175.780 175.939 -0.159 RESID 54 (L): CA 54.400 54.400 55.339 -0.939 RESID 54 (L): CB 42.810 42.810 42.026 0.784 RESID 54 (L): H 8.270 8.270 7.825 0.445 RESID 55 (K): N 116.580 116.580 115.174 1.406 RESID 55 (K): HA 3.954 3.954 3.951 0.003 RESID 55 (K): C 177.650 177.650 177.240 0.410 RESID 55 (K): CA 56.630 56.630 57.285 -0.655 RESID 55 (K): CB 28.110 28.110 29.801 -1.691 RESID 55 (K): H 7.953 7.953 7.664 0.289 RESID 56 (M): N 114.460 114.460 116.281 -1.821 RESID 56 (M): HA 3.624 3.624 4.090 -0.466 RESID 56 (M): C 174.010 174.010 176.788 -2.778 RESID 56 (M): CA 56.800 56.800 58.365 -1.565 RESID 56 (M): CB 28.620 28.620 32.171 -3.551 RESID 56 (M): H 7.496 7.496 7.658 -0.162 RESID 57 (D): N 113.610 113.610 117.833 -4.223 RESID 57 (D): HA 4.490 4.490 4.514 -0.024 RESID 57 (D): C 176.060 176.060 177.028 -0.968 RESID 57 (D): CA 53.030 53.030 56.037 -3.007 RESID 57 (D): CB 38.940 38.940 40.194 -1.254 RESID 57 (D): H 8.921 8.921 8.390 0.531 RESID 58 (N): N 119.880 119.880 118.954 0.926 RESID 58 (N): HA 4.885 4.885 4.656 0.229 RESID 58 (N): C 174.060 174.060 174.261 -0.201 RESID 58 (N): CA 52.190 52.190 52.799 -0.609 RESID 58 (N): CB 37.230 37.230 37.468 -0.237 RESID 58 (N): H 7.070 7.070 7.691 -0.621 RESID 59 (T): N 108.570 108.570 109.948 -1.378 RESID 59 (T): HA 4.449 4.449 4.695 -0.246 RESID 59 (T): C 175.810 175.810 175.518 0.292 RESID 59 (T): CA 59.600 59.600 60.160 -0.560 RESID 59 (T): CB 70.900 70.900 71.957 -1.057 RESID 59 (T): H 7.636 7.636 7.827 -0.191 RESID 60 (K): N 126.400 126.400 123.230 3.170 RESID 60 (K): HA 3.923 3.923 4.180 -0.257 RESID 60 (K): C 179.030 179.030 176.740 2.290 RESID 60 (K): CA 59.600 59.600 58.714 0.886 RESID 60 (K): CB 32.480 32.480 32.304 0.176 RESID 60 (K): H 10.322 10.322 8.753 1.569 RESID 61 (L): N 114.780 114.780 117.351 -2.571 RESID 61 (L): HA 4.430 4.430 4.562 -0.132 RESID 61 (L): C 175.660 175.660 175.571 0.089 RESID 61 (L): CA 52.830 52.830 53.647 -0.817 RESID 61 (L): CB 40.470 40.470 42.620 -2.150 RESID 61 (L): H 8.555 8.555 7.780 0.775 RESID 62 (Q): N 116.490 116.490 116.709 -0.219 RESID 62 (Q): HA 3.715 3.715 3.908 -0.193 RESID 62 (Q): C 175.060 175.060 174.401 0.659 RESID 62 (Q): CA 56.440 56.440 56.556 -0.116 RESID 62 (Q): CB 26.480 26.480 26.154 0.326 RESID 62 (Q): H 7.526 7.526 7.721 -0.195 RESID 63 (N): N 114.760 114.760 113.421 1.339 RESID 63 (N): HA 4.352 4.352 4.943 -0.591 RESID 63 (N): C 173.790 173.790 174.631 -0.841 RESID 63 (N): CA 50.680 50.680 51.349 -0.669 RESID 63 (N): CB 35.110 35.110 39.101 -3.991 RESID 63 (N): H 8.243 8.243 7.785 0.458 RESID 64 (G): N 105.820 105.820 108.326 -2.506 RESID 64 (G): C 172.650 172.650 172.535 0.115 RESID 64 (G): CA 44.136 44.136 44.173 -0.037 RESID 64 (G): H 8.618 8.618 8.413 0.205 RESID 65 (V): N 120.490 120.490 122.303 -1.813 RESID 65 (V): HA 4.814 4.814 5.178 -0.364 RESID 65 (V): C 172.610 172.610 174.327 -1.717 RESID 65 (V): CA 60.890 60.890 61.107 -0.217 RESID 65 (V): CB 35.570 35.570 35.455 0.115 RESID 65 (V): H 9.053 9.053 8.988 0.065 RESID 66 (L): N 127.740 127.740 128.080 -0.340 RESID 66 (L): HA 5.097 5.097 5.333 -0.236 RESID 66 (L): C 175.120 175.120 175.135 -0.015 RESID 66 (L): CA 51.870 51.870 53.276 -1.406 RESID 66 (L): CB 47.520 47.520 46.149 1.371 RESID 66 (L): H 9.245 9.245 9.559 -0.314 RESID 67 (I): N 126.030 126.030 127.836 -1.806 RESID 67 (I): HA 4.484 4.484 4.798 -0.314 RESID 67 (I): C 173.290 173.290 175.142 -1.852 RESID 67 (I): CA 61.090 61.090 60.314 0.776 RESID 67 (I): CB 37.480 37.480 37.523 -0.042 RESID 67 (I): H 8.974 8.974 9.078 -0.104 RESID 68 (Y): N 129.400 129.400 130.397 -0.997 RESID 68 (Y): HA 4.887 4.887 4.809 0.078 RESID 68 (Y): C 174.140 174.140 173.917 0.223 RESID 68 (Y): CA 56.990 56.990 58.399 -1.409 RESID 68 (Y): CB 40.790 40.790 39.083 1.707 RESID 68 (Y): H 8.999 8.999 8.419 0.580 RESID 69 (V): N 126.790 126.790 128.381 -1.591 RESID 69 (V): HA 4.401 4.401 4.542 -0.141 RESID 69 (V): C 172.350 172.350 173.611 -1.261 RESID 69 (V): CA 60.810 60.810 60.601 0.209 RESID 69 (V): CB 34.360 34.360 34.727 -0.367 RESID 69 (V): H 8.378 8.378 7.992 0.386 RESID 70 (A): N 129.770 129.770 130.231 -0.461 RESID 70 (A): HA 4.592 4.592 5.098 -0.506 RESID 70 (A): C 177.620 177.620 178.299 -0.679 RESID 70 (A): CA 49.210 49.210 50.004 -0.794 RESID 70 (A): CB 17.470 17.470 18.805 -1.335 RESID 70 (A): H 8.078 8.078 8.727 -0.649 RESID 71 (V): N 120.880 120.880 120.783 0.097 RESID 71 (V): HA 2.847 2.847 3.610 -0.763 RESID 71 (V): C 178.310 178.310 176.790 1.520 RESID 71 (V): CA 66.030 66.030 64.578 1.452 RESID 71 (V): CB 32.110 32.110 31.051 1.059 RESID 71 (V): H 8.597 8.597 8.142 0.455 RESID 72 (E): N 119.350 119.350 120.088 -0.738 RESID 72 (E): HA 3.955 3.955 4.275 -0.320 RESID 72 (E): C 177.650 177.650 177.561 0.089 RESID 72 (E): CA 59.260 59.260 58.612 0.648 RESID 72 (E): CB 28.940 28.940 30.145 -1.205 RESID 72 (E): H 9.107 9.107 7.908 1.199 RESID 73 (D): N 115.250 115.250 117.503 -2.253 RESID 73 (D): HA 4.544 4.544 4.707 -0.163 RESID 73 (D): C 175.460 175.460 176.006 -0.546 RESID 73 (D): CA 54.030 54.030 54.053 -0.023 RESID 73 (D): CB 41.350 41.350 41.279 0.071 RESID 73 (D): H 7.039 7.039 7.634 -0.595 RESID 74 (K): N 115.850 115.850 117.121 -1.271 RESID 74 (K): HA 3.502 3.502 3.899 -0.397 RESID 74 (K): C 174.920 174.920 175.525 -0.605 RESID 74 (K): CA 57.180 57.180 57.588 -0.408 RESID 74 (K): CB 29.100 29.100 30.931 -1.831 RESID 74 (K): H 8.012 8.012 8.110 -0.098 RESID 75 (T): N 111.710 111.710 108.619 3.091 RESID 75 (T): HA 4.725 4.725 4.865 -0.140 RESID 75 (T): C 172.150 172.150 172.913 -0.763 RESID 75 (T): CA 60.740 60.740 60.036 0.704 RESID 75 (T): CB 70.900 70.900 71.481 -0.581 RESID 75 (T): H 7.763 7.763 7.861 -0.098 RESID 76 (F): N 117.220 117.220 117.054 0.166 RESID 76 (F): HA 5.968 5.968 5.574 0.394 RESID 76 (F): C 173.250 173.250 173.495 -0.245 RESID 76 (F): CA 54.920 54.920 56.250 -1.330 RESID 76 (F): CB 42.780 42.780 41.833 0.947 RESID 76 (F): H 7.992 7.992 7.673 0.319 RESID 77 (V): N 120.030 120.030 120.206 -0.176 RESID 77 (V): HA 4.015 4.015 4.624 -0.609 RESID 77 (V): C 173.310 173.310 174.612 -1.302 RESID 77 (V): CA 60.840 60.840 60.785 0.055 RESID 77 (V): CB 37.410 37.410 36.596 0.814 RESID 77 (V): H 9.447 9.447 9.175 0.272 RESID 78 (I): N 125.240 125.240 122.231 3.009 RESID 78 (I): HA 4.433 4.433 4.989 -0.556 RESID 78 (I): C 174.090 174.090 175.044 -0.954 RESID 78 (I): CA 60.081 60.081 60.393 -0.312 RESID 78 (I): CB 38.340 38.340 40.264 -1.925 RESID 78 (I): H 8.155 8.155 8.343 -0.188 RESID 79 (Y): N 130.130 130.130 128.840 1.290 RESID 79 (Y): HA 4.422 4.422 4.963 -0.541 RESID 79 (Y): C 172.740 172.740 173.871 -1.131 RESID 79 (Y): CA 57.390 57.390 57.405 -0.015 RESID 79 (Y): CB 40.820 40.820 42.940 -2.120 RESID 79 (Y): H 9.328 9.328 9.424 -0.096 RESID 80 (G): N 114.140 114.140 112.904 1.236 RESID 80 (G): C 171.090 171.090 173.199 -2.109 RESID 80 (G): CA 42.860 42.860 43.519 -0.659 RESID 80 (G): H 7.837 7.837 7.896 -0.059 RESID 81 (D): N 115.660 115.660 121.218 -5.558 RESID 81 (D): HA 4.248 4.248 4.443 -0.195 RESID 81 (D): C 176.980 176.980 177.778 -0.798 RESID 81 (D): CA 51.950 51.950 53.834 -1.884 RESID 81 (D): CB 41.260 41.260 42.427 -1.167 RESID 81 (D): H 7.633 7.633 8.610 -0.977 RESID 82 (K): N 120.470 120.470 121.928 -1.458 RESID 82 (K): HA 3.764 3.764 3.932 -0.168 RESID 82 (K): C 176.350 176.350 178.661 -2.311 RESID 82 (K): CA 59.290 59.290 59.928 -0.638 RESID 82 (K): CB 33.720 33.720 32.337 1.383 RESID 82 (K): H 9.212 9.212 8.814 0.398 RESID 83 (G): N 105.260 105.260 105.903 -0.643 RESID 83 (G): C 176.540 176.540 175.208 1.332 RESID 83 (G): CA 46.260 46.260 46.634 -0.374 RESID 83 (G): H 8.367 8.367 8.162 0.205 RESID 84 (I): N 117.510 117.510 122.012 -4.502 RESID 84 (I): HA 3.644 3.644 4.049 -0.405 RESID 84 (I): C 177.010 177.010 177.674 -0.664 RESID 84 (I): CA 63.636 63.636 64.375 -0.739 RESID 84 (I): CB 38.820 38.820 38.537 0.283 RESID 84 (I): H 7.040 7.040 7.670 -0.630 RESID 85 (N): N 117.400 117.400 118.737 -1.337 RESID 85 (N): HA 4.115 4.115 4.404 -0.289 RESID 85 (N): C 176.600 176.600 176.894 -0.294 RESID 85 (N): CA 55.840 55.840 55.828 0.012 RESID 85 (N): CB 37.720 37.720 37.786 -0.066 RESID 85 (N): H 7.351 7.351 8.080 -0.729 RESID 86 (D): N 115.890 115.890 118.025 -2.135 RESID 86 (D): HA 4.391 4.391 4.601 -0.210 RESID 86 (D): C 177.240 177.240 177.382 -0.142 RESID 86 (D): CA 56.260 56.260 55.985 0.275 RESID 86 (D): CB 41.200 41.200 41.169 0.031 RESID 86 (D): H 8.377 8.377 8.266 0.111 RESID 87 (V): N 109.640 109.640 114.158 -4.518 RESID 87 (V): HA 4.473 4.473 4.301 0.172 RESID 87 (V): C 175.780 175.780 175.801 -0.021 RESID 87 (V): CA 61.320 61.320 62.607 -1.287 RESID 87 (V): CB 34.170 34.170 33.708 0.462 RESID 87 (V): H 7.196 7.196 7.576 -0.380 RESID 88 (V): N 113.200 113.200 115.242 -2.042 RESID 88 (V): HA 3.789 3.789 4.194 -0.405 RESID 88 (V): C 175.760 175.760 174.650 1.110 RESID 88 (V): CA 60.640 60.640 59.874 0.766 RESID 88 (V): CB 32.970 32.970 33.124 -0.154 RESID 88 (V): H 6.921 6.921 7.797 -0.876 RESID 89 (S): N 114.460 114.460 114.809 -0.349 RESID 89 (S): HA 4.546 4.546 4.738 -0.192 RESID 89 (S): C 175.720 175.720 175.046 0.674 RESID 89 (S): CA 57.330 57.330 56.541 0.789 RESID 89 (S): CB 64.500 64.500 66.242 -1.742 RESID 89 (S): H 7.738 7.738 8.158 -0.420 RESID 90 (D): N 120.250 120.250 120.190 0.060 RESID 90 (D): HA 4.361 4.361 4.497 -0.136 RESID 90 (D): C 176.630 176.630 177.730 -1.100 RESID 90 (D): CA 57.050 57.050 56.951 0.099 RESID 90 (D): CB 40.540 40.540 40.414 0.126 RESID 90 (D): H 8.687 8.687 8.819 -0.132 RESID 91 (D): N 116.800 116.800 119.555 -2.755 RESID 91 (D): HA 4.605 4.605 4.484 0.121 RESID 91 (D): C 177.610 177.610 178.246 -0.636 RESID 91 (D): CA 52.890 52.890 56.887 -3.997 RESID 91 (D): CB 40.230 40.230 40.988 -0.758 RESID 91 (D): H 8.250 8.250 8.091 0.159 RESID 92 (F): N 122.130 122.130 120.415 1.715 RESID 92 (F): HA 3.857 3.857 4.360 -0.503 RESID 92 (F): C 177.040 177.040 176.687 0.353 RESID 92 (F): CA 61.910 61.910 60.612 1.298 RESID 92 (F): CB 40.696 40.696 39.339 1.357 RESID 92 (F): H 7.564 7.564 7.660 -0.096 RESID 93 (W): N 113.980 113.980 118.549 -4.569 RESID 93 (W): HA 4.726 4.726 4.572 0.154 RESID 93 (W): C 176.420 176.420 178.255 -1.835 RESID 93 (W): CA 56.020 56.020 59.954 -3.934 RESID 93 (W): CB 29.990 29.990 29.365 0.625 RESID 93 (W): H 8.532 8.532 7.748 0.784 RESID 94 (D): N 122.120 122.120 120.523 1.597 RESID 94 (D): HA 4.228 4.228 4.423 -0.195 RESID 94 (D): C 178.550 178.550 178.533 0.017 RESID 94 (D): CA 59.120 59.120 58.124 0.996 RESID 94 (D): CB 39.140 39.140 40.501 -1.361 RESID 94 (D): H 7.904 7.904 8.732 -0.828 RESID 95 (T): N 111.200 111.200 111.339 -0.139 RESID 95 (T): HA 4.004 4.004 4.011 -0.007 RESID 95 (T): C 177.630 177.630 176.517 1.113 RESID 95 (T): CA 65.560 65.560 65.831 -0.271 RESID 95 (T): CB 68.230 68.230 68.471 -0.241 RESID 95 (T): H 8.559 8.559 7.595 0.964 RESID 96 (T): N 123.230 123.230 118.950 4.280 RESID 96 (T): HA 3.725 3.725 3.892 -0.167 RESID 96 (T): C 175.410 175.410 176.357 -0.947 RESID 96 (T): CA 68.286 68.286 66.660 1.626 RESID 96 (T): CB 68.200 68.200 68.525 -0.325 RESID 96 (T): H 7.991 7.991 7.257 0.734 RESID 97 (R): N 119.960 119.960 121.057 -1.097 RESID 97 (R): HA 3.829 3.829 4.001 -0.172 RESID 97 (R): C 178.320 178.320 178.618 -0.298 RESID 97 (R): CA 60.390 60.390 60.013 0.377 RESID 97 (R): CB 29.870 29.870 30.209 -0.339 RESID 97 (R): H 8.825 8.825 8.017 0.808 RESID 98 (N): N 115.680 115.680 118.253 -2.573 RESID 98 (N): HA 4.390 4.390 4.503 -0.113 RESID 98 (N): C 176.620 176.620 177.415 -0.795 RESID 98 (N): CA 56.050 56.050 56.541 -0.491 RESID 98 (N): CB 38.220 38.220 38.391 -0.171 RESID 98 (N): H 8.508 8.508 8.552 -0.044 RESID 99 (A): N 120.830 120.830 123.591 -2.761 RESID 99 (A): HA 4.020 4.020 4.001 0.019 RESID 99 (A): C 179.800 179.800 179.181 0.619 RESID 99 (A): CA 54.770 54.770 55.093 -0.323 RESID 99 (A): CB 18.110 18.110 18.569 -0.459 RESID 99 (A): H 7.447 7.447 7.330 0.117 RESID 100 (I): N 116.240 116.240 119.424 -3.184 RESID 100 (I): HA 3.203 3.203 3.599 -0.396 RESID 100 (I): C 178.050 178.050 177.731 0.319 RESID 100 (I): CA 64.550 64.550 65.164 -0.614 RESID 100 (I): CB 37.640 37.640 37.383 0.257 RESID 100 (I): H 7.339 7.339 7.569 -0.230 RESID 101 (Q): N 118.750 118.750 119.430 -0.680 RESID 101 (Q): HA 3.917 3.917 3.787 0.130 RESID 101 (Q): C 177.870 177.870 178.421 -0.551 RESID 101 (Q): CA 59.200 59.200 59.238 -0.038 RESID 101 (Q): CB 28.860 28.860 28.891 -0.031 RESID 101 (Q): H 8.359 8.359 8.179 0.180 RESID 102 (L): N 117.790 117.790 120.777 -2.987 RESID 102 (L): HA 3.951 3.951 4.023 -0.072 RESID 102 (L): C 179.550 179.550 179.015 0.535 RESID 102 (L): CA 58.190 58.190 58.329 -0.139 RESID 102 (L): CB 42.320 42.320 41.814 0.506 RESID 102 (L): H 8.119 8.119 8.093 0.026 RESID 103 (Q): N 113.650 113.650 118.095 -4.445 RESID 103 (Q): HA 4.426 4.426 4.398 0.028 RESID 103 (Q): C 179.680 179.680 178.712 0.968 RESID 103 (Q): CA 56.550 56.550 58.503 -1.953 RESID 103 (Q): CB 27.480 27.480 28.458 -0.978 RESID 103 (Q): H 6.636 6.636 7.760 -1.124 RESID 104 (F): N 123.740 123.740 120.157 3.583 RESID 104 (F): HA 3.895 3.895 4.390 -0.495 RESID 104 (F): C 180.130 180.130 177.808 2.322 RESID 104 (F): CA 59.760 59.760 61.498 -1.738 RESID 104 (F): CB 36.620 36.620 39.050 -2.430 RESID 104 (F): H 9.161 9.161 8.626 0.535 RESID 105 (K): N 119.280 119.280 119.160 0.120 RESID 105 (K): HA 4.126 4.126 4.084 0.042 RESID 105 (K): C 177.290 177.290 178.676 -1.386 RESID 105 (K): CA 58.913 58.913 59.060 -0.147 RESID 105 (K): CB 31.920 31.920 32.303 -0.383 RESID 105 (K): H 8.519 8.519 8.215 0.304 RESID 106 (Q): N 114.530 114.530 115.378 -0.848 RESID 106 (Q): HA 4.415 4.415 4.231 0.184 RESID 106 (Q): C 175.450 175.450 177.018 -1.568 RESID 106 (Q): CA 54.850 54.850 57.295 -2.445 RESID 106 (Q): CB 30.010 30.010 29.653 0.357 RESID 106 (Q): H 6.934 6.934 7.846 -0.912 RESID 107 (G): N 106.800 106.800 105.888 0.912 RESID 107 (G): C 173.140 173.140 174.307 -1.167 RESID 107 (G): CA 44.930 44.930 44.635 0.295 RESID 107 (G): H 7.722 7.722 8.029 -0.307 RESID 108 (N): N 120.230 120.230 121.046 -0.816 RESID 108 (N): HA 4.827 4.827 4.930 -0.103 RESID 108 (N): C 174.820 174.820 175.175 -0.355 RESID 108 (N): CA 50.520 50.520 50.104 0.416 RESID 108 (N): CB 37.090 37.090 37.065 0.025 RESID 108 (N): H 7.654 7.654 8.263 -0.609 RESID 109 (F): N 122.130 122.130 121.037 1.093 RESID 109 (F): HA 4.038 4.038 3.017 1.021 RESID 109 (F): C 177.270 177.270 177.533 -0.263 RESID 109 (F): CA 60.670 60.670 60.279 0.390 RESID 109 (F): CB 38.220 38.220 37.850 0.370 RESID 109 (F): H 7.231 7.231 6.938 0.293 RESID 110 (K): N 118.670 118.670 118.988 -0.318 RESID 110 (K): HA 3.610 3.610 3.922 -0.312 RESID 110 (K): C 177.680 177.680 178.942 -1.262 RESID 110 (K): CA 60.050 60.050 60.498 -0.448 RESID 110 (K): CB 29.680 29.680 31.626 -1.946 RESID 110 (K): H 8.727 8.727 8.389 0.338 RESID 111 (Q): N 117.980 117.980 117.904 0.076 RESID 111 (Q): HA 3.491 3.491 4.115 -0.624 RESID 111 (Q): C 177.640 177.640 178.572 -0.932 RESID 111 (Q): CA 57.530 57.530 58.642 -1.112 RESID 111 (Q): CB 28.460 28.460 28.284 0.176 RESID 111 (Q): H 8.442 8.442 7.869 0.573 RESID 112 (G): N 103.740 103.740 108.434 -4.694 RESID 112 (G): C 173.970 173.970 176.516 -2.546 RESID 112 (G): CA 48.730 48.730 46.938 1.792 RESID 112 (G): H 8.196 8.196 8.166 0.030 RESID 113 (L): N 119.640 119.640 123.329 -3.689 RESID 113 (L): HA 3.868 3.868 4.005 -0.137 RESID 113 (L): C 177.480 177.480 178.814 -1.334 RESID 113 (L): CA 58.150 58.150 57.885 0.266 RESID 113 (L): CB 41.920 41.920 42.119 -0.199 RESID 113 (L): H 7.614 7.614 8.289 -0.675 RESID 114 (V): N 118.510 118.510 120.246 -1.736 RESID 114 (V): HA 3.269 3.269 3.475 -0.206 RESID 114 (V): C 177.330 177.330 177.840 -0.510 RESID 114 (V): CA 67.787 67.787 67.466 0.321 RESID 114 (V): CB 31.600 31.600 31.625 -0.025 RESID 114 (V): H 8.284 8.284 8.604 -0.320 RESID 115 (D): N 119.440 119.440 118.687 0.753 RESID 115 (D): HA 4.261 4.261 4.405 -0.144 RESID 115 (D): C 179.840 179.840 178.669 1.171 RESID 115 (D): CA 56.950 56.950 57.506 -0.556 RESID 115 (D): CB 39.840 39.840 40.547 -0.707 RESID 115 (D): H 8.724 8.724 8.528 0.196 RESID 116 (G): N 107.280 107.280 108.286 -1.006 RESID 116 (G): C 174.130 174.130 176.288 -2.158 RESID 116 (G): CA 47.190 47.190 47.038 0.152 RESID 116 (G): H 8.370 8.370 7.871 0.499 RESID 117 (I): N 123.350 123.350 122.730 0.620 RESID 117 (I): HA 3.307 3.307 3.564 -0.257 RESID 117 (I): C 176.750 176.750 177.761 -1.011 RESID 117 (I): CA 66.168 66.168 65.592 0.576 RESID 117 (I): CB 37.760 37.760 37.865 -0.105 RESID 117 (I): H 8.573 8.573 8.464 0.109 RESID 118 (E): N 119.220 119.220 120.016 -0.796 RESID 118 (E): HA 4.003 4.003 3.864 0.139 RESID 118 (E): C 180.600 180.600 179.075 1.525 RESID 118 (E): CA 59.472 59.472 60.019 -0.547 RESID 118 (E): CB 29.310 29.310 29.340 -0.030 RESID 118 (E): H 7.998 7.998 8.514 -0.516 RESID 119 (K): N 118.270 118.270 119.316 -1.046 RESID 119 (K): HA 3.897 3.897 4.029 -0.132 RESID 119 (K): C 179.040 179.040 178.838 0.202 RESID 119 (K): CA 58.090 58.090 59.044 -0.954 RESID 119 (K): CB 31.340 31.340 32.266 -0.926 RESID 119 (K): H 7.846 7.846 7.934 -0.088 RESID 120 (A): N 125.280 125.280 122.498 2.782 RESID 120 (A): HA 4.195 4.195 3.918 0.277 RESID 120 (A): C 180.230 180.230 179.442 0.788 RESID 120 (A): CA 55.040 55.040 55.042 -0.002 RESID 120 (A): CB 17.380 17.380 18.277 -0.897 RESID 120 (A): H 9.092 9.092 8.052 1.040 RESID 121 (G): N 104.130 104.130 107.007 -2.877 RESID 121 (G): C 174.930 174.930 176.299 -1.369 RESID 121 (G): CA 47.590 47.590 47.230 0.360 RESID 121 (G): H 8.606 8.606 8.521 0.085 RESID 122 (M): N 117.000 117.000 120.091 -3.091 RESID 122 (M): HA 4.183 4.183 4.266 -0.083 RESID 122 (M): C 178.500 178.500 178.429 0.071 RESID 122 (M): CA 57.470 57.470 56.831 0.639 RESID 122 (M): CB 32.200 32.200 31.569 0.631 RESID 122 (M): H 7.284 7.284 7.851 -0.567 RESID 123 (A): N 124.060 124.060 121.971 2.089 RESID 123 (A): HA 4.076 4.076 4.264 -0.188 RESID 123 (A): C 180.880 180.880 180.372 0.508 RESID 123 (A): CA 54.760 54.760 54.562 0.198 RESID 123 (A): CB 17.590 17.590 18.413 -0.823 RESID 123 (A): H 8.308 8.308 8.142 0.166 RESID 124 (L): N 117.060 117.060 120.549 -3.489 RESID 124 (L): HA 4.270 4.270 4.252 0.018 RESID 124 (L): C 179.170 179.170 179.241 -0.071 RESID 124 (L): CA 57.840 57.840 57.963 -0.123 RESID 124 (L): CB 42.920 42.920 41.899 1.021 RESID 124 (L): H 8.871 8.871 8.608 0.263 RESID 125 (A): N 120.950 120.950 121.071 -0.121 RESID 125 (A): HA 3.956 3.956 4.403 -0.447 RESID 125 (A): C 177.740 177.740 179.150 -1.410 RESID 125 (A): CA 55.220 55.220 54.800 0.420 RESID 125 (A): CB 19.180 19.180 18.403 0.777 RESID 125 (A): H 7.829 7.829 8.780 -0.951 RESID 126 (K): N 113.320 113.320 117.947 -4.627 RESID 126 (K): HA 3.798 3.798 4.059 -0.261 RESID 126 (K): C 176.550 176.550 177.881 -1.331 RESID 126 (K): CA 58.490 58.490 58.677 -0.187 RESID 126 (K): CB 32.620 32.620 32.630 -0.010 RESID 126 (K): H 6.971 6.971 7.744 -0.773 RESID 127 (Y): N 113.850 113.850 115.566 -1.716 RESID 127 (Y): HA 4.067 4.067 4.274 -0.207 RESID 127 (Y): C 174.390 174.390 175.869 -1.479 RESID 127 (Y): CA 58.770 58.770 59.483 -0.713 RESID 127 (Y): CB 41.930 41.930 39.809 2.121 RESID 127 (Y): H 6.817 6.817 7.733 -0.916 RESID 128 (F): N 116.130 116.130 117.595 -1.465 RESID 128 (F): HA 4.907 4.907 5.062 -0.155 RESID 128 (F): C 172.450 172.450 173.834 -1.384 RESID 128 (F): CA 55.003 55.003 54.611 0.391 RESID 128 (F): CB 38.550 38.550 39.366 -0.816 RESID 128 (F): H 8.688 8.688 8.530 0.158 RESID 129 (P): HA 4.680 4.680 4.611 0.069 RESID 129 (P): C 175.720 175.720 176.670 -0.950 RESID 129 (P): CA 63.382 63.382 62.728 0.654 RESID 129 (P): CB 31.810 31.810 32.176 -0.366 RESID 130 (W): N 123.170 123.170 128.255 -5.085 RESID 130 (W): HA 4.031 4.031 4.772 -0.741 RESID 130 (W): C 175.310 175.310 175.650 -0.340 RESID 130 (W): CA 59.510 59.510 58.368 1.142 RESID 130 (W): CB 29.300 29.300 30.516 -1.216 RESID 130 (W): H 7.910 7.910 8.654 -0.744 RESID 131 (K): N 127.060 127.060 125.175 1.885 RESID 131 (K): HA 4.260 4.260 4.360 -0.100 RESID 131 (K): C 174.450 174.450 176.529 -2.079 RESID 131 (K): CA 53.240 53.240 54.020 -0.780 RESID 131 (K): CB 35.250 35.250 34.468 0.782 RESID 131 (K): H 8.097 8.097 8.120 -0.023 RESID 132 (K): N 116.250 116.250 120.901 -4.651 RESID 132 (K): HA 3.398 3.398 3.754 -0.356 RESID 132 (K): C 176.550 176.550 176.292 0.258 RESID 132 (K): CA 58.140 58.140 58.123 0.017 RESID 132 (K): CB 31.880 31.880 32.429 -0.549 RESID 132 (K): H 7.761 7.761 8.573 -0.812 RESID 133 (D): N 116.600 116.600 118.441 -1.841 RESID 133 (D): HA 4.351 4.351 4.736 -0.385 RESID 133 (D): C 175.320 175.320 175.015 0.305 RESID 133 (D): CA 52.520 52.520 52.992 -0.472 RESID 133 (D): CB 38.720 38.720 40.302 -1.582 RESID 133 (D): H 7.633 7.633 7.578 0.055 RESID 134 (D): N 119.140 119.140 120.518 -1.378 RESID 134 (D): HA 3.989 3.989 4.435 -0.446 RESID 134 (D): C 175.500 175.500 176.593 -1.093 RESID 134 (D): CA 56.410 56.410 54.455 1.955 RESID 134 (D): CB 42.740 42.740 42.148 0.592 RESID 134 (D): H 7.251 7.251 7.432 -0.181 RESID 135 (I): N 123.230 123.230 120.081 3.149 RESID 135 (I): HA 4.301 4.301 4.392 -0.091 RESID 135 (I): C 176.300 176.300 174.577 1.723 RESID 135 (I): CA 58.640 58.640 59.682 -1.042 RESID 135 (I): CB 40.800 40.800 39.693 1.107 RESID 135 (I): H 8.351 8.351 8.281 0.070 RESID 136 (D): N 131.670 131.670 128.028 3.642 RESID 136 (D): HA 5.640 5.640 4.849 0.791 RESID 136 (D): C 176.150 176.150 176.043 0.107 RESID 136 (D): CA 52.560 52.560 54.064 -1.504 RESID 136 (D): CB 38.180 38.180 40.853 -2.673 RESID 136 (D): H 9.036 9.036 8.590 0.446 RESID 137 (E): N 125.270 125.270 122.946 2.324 RESID 137 (E): HA 3.735 3.735 4.404 -0.669 RESID 137 (E): C 176.110 176.110 176.270 -0.160 RESID 137 (E): CA 59.490 59.490 56.930 2.560 RESID 137 (E): CB 32.880 32.880 30.537 2.344 RESID 137 (E): H 8.435 8.435 9.387 -0.952 RESID 138 (L): N 117.210 117.210 121.599 -4.389 RESID 138 (L): HA 4.960 4.960 4.621 0.339 RESID 138 (L): C 173.560 173.560 174.891 -1.331 RESID 138 (L): CA 50.310 50.310 52.452 -2.142 RESID 138 (L): CB 41.350 41.350 42.473 -1.123 RESID 138 (L): H 8.308 8.308 8.021 0.287 RESID 139 (P): HA 4.335 4.335 4.599 -0.264 RESID 139 (P): C 177.700 177.700 176.194 1.506 RESID 139 (P): CA 62.550 62.550 61.913 0.637 RESID 139 (P): CB 32.520 32.520 33.100 -0.580 RESID 140 (N): N 120.930 120.930 116.946 3.984 RESID 140 (N): HA 4.730 4.730 4.522 0.208 RESID 140 (N): C 174.460 174.460 174.852 -0.392 RESID 140 (N): CA 52.790 52.790 54.035 -1.245 RESID 140 (N): CB 38.520 38.520 38.427 0.093 RESID 140 (N): H 9.213 9.213 8.659 0.554 RESID 141 (T): N 107.730 107.730 116.712 -8.982 RESID 141 (T): HA 3.853 3.853 4.280 -0.427 RESID 141 (T): C 176.410 176.410 174.057 2.353 RESID 141 (T): CA 61.560 61.560 62.383 -0.823 RESID 141 (T): CB 69.450 69.450 69.496 -0.046 RESID 141 (T): H 7.003 7.003 7.528 -0.525 RESID 142 (I): N 129.530 129.530 127.996 1.534 RESID 142 (I): HA 3.976 3.976 4.131 -0.155 RESID 142 (I): C 176.020 176.020 176.252 -0.232 RESID 142 (I): CA 62.150 62.150 62.369 -0.219 RESID 142 (I): CB 37.890 37.890 38.019 -0.129 RESID 142 (I): H 9.030 9.030 8.613 0.417 RESID 143 (S): N 124.630 124.630 123.308 1.322 RESID 143 (S): HA 4.481 4.481 4.668 -0.187 RESID 143 (S): C 172.920 172.920 172.984 -0.064 RESID 143 (S): CA 57.120 57.120 57.971 -0.851 RESID 143 (S): CB 60.710 60.710 64.141 -3.431 RESID 143 (S): H 8.709 8.709 8.853 -0.144 RESID 144 (K): N 126.170 126.170 125.030 1.140 RESID 144 (K): HA 4.954 4.954 4.841 0.113 RESID 144 (K): C 175.910 175.910 176.722 -0.812 RESID 144 (K): CA 54.580 54.580 54.515 0.065 RESID 144 (K): CB 35.170 35.170 36.188 -1.018 RESID 144 (K): H 8.043 8.043 8.394 -0.351 N HA C CA CB H RESID 4 (I): 1.797 -0.124 -0.660 -1.605 -0.277 -0.065 RESID 5 (E): 2.826 -0.279 0.275 0.539 2.057 0.127 RESID 6 (E): -1.558 -0.022 -1.179 -2.305 0.439 -0.325 RESID 7 (F): 3.229 -0.023 -0.740 -1.006 0.380 -0.035 RESID 8 (L): 1.267 -0.363 1.001 0.256 -0.541 0.146 RESID 9 (T): 2.559 -0.242 -0.488 0.748 -0.950 0.279 RESID 10 (A): -3.524 -0.054 1.488 0.642 -0.687 -0.060 RESID 11 (E): -0.399 -0.096 0.221 0.273 -0.370 0.491 RESID 12 (E): 1.496 -0.262 -0.811 -0.201 1.053 0.014 RESID 13 (E): -1.673 -0.388 -1.007 1.042 -0.430 -0.087 RESID 14 (K): -0.753 -0.163 -1.293 -0.201 -0.054 -0.280 RESID 15 (A): -3.150 -0.017 1.247 -0.297 -0.653 0.018 RESID 16 (I): 0.397 -0.184 -1.138 0.736 -0.776 -0.170 RESID 17 (V): 0.340 -0.057 0.661 0.487 -0.320 -0.361 RESID 18 (D): 0.411 -0.219 -0.169 0.025 -0.737 0.589 RESID 19 (A): -0.451 0.087 1.046 -0.057 -0.492 0.268 RESID 20 (I): 3.850 -0.339 -1.479 2.632 1.379 0.373 RESID 21 (R): 0.771 -0.338 0.660 -0.339 -0.847 0.413 RESID 22 (D): -0.352 -0.249 1.186 0.814 -1.190 0.518 RESID 23 (A): 2.267 0.220 1.351 0.402 0.146 0.663 RESID 24 (E): -1.893 0.136 -1.671 -0.773 -1.499 0.277 RESID 25 (K): 0.275 -0.318 -0.338 -0.930 -0.025 -0.260 RESID 26 (N): -1.005 0.062 0.366 -0.382 -1.220 -0.094 RESID 27 (T): 0.397 0.362 -2.090 -3.166 -0.796 -0.173 RESID 28 (S): -0.129 -0.093 2.782 0.833 0.659 -0.615 RESID 29 (G): 3.361 ----- -2.299 0.676 ----- 1.466 RESID 30 (E): -0.296 0.132 -0.688 -0.701 1.727 -1.226 RESID 31 (I): -2.397 0.736 1.239 -0.631 2.162 -0.090 RESID 32 (R): -4.033 0.188 -0.105 0.831 -0.014 -0.087 RESID 33 (V): -3.865 0.530 -0.317 -1.773 0.871 -0.057 RESID 34 (H): -1.874 0.088 -0.480 0.364 3.543 -0.511 RESID 35 (L): -2.246 0.148 0.564 -1.541 -0.923 -0.356 RESID 36 (E): -8.993 0.037 -0.775 -1.100 -1.214 0.077 RESID 37 (K): -0.869 -0.426 -1.741 2.497 -0.159 0.579 RESID 38 (T): -4.114 -0.118 -1.854 -1.144 -0.716 -0.448 RESID 39 (S): -5.539 -0.120 0.845 -0.572 0.206 -0.612 RESID 40 (E): 0.880 -0.129 -0.029 0.302 -0.046 0.096 RESID 41 (I): -1.637 0.134 0.375 0.724 0.288 0.129 RESID 42 (D): 1.407 -0.370 0.256 1.596 1.072 -0.068 RESID 43 (V): -4.185 0.075 -1.464 0.270 -0.751 -0.508 RESID 44 (F): 1.976 -0.097 0.594 0.968 -0.632 0.411 RESID 45 (D): -0.128 0.101 0.108 -0.468 -2.320 -0.895 RESID 46 (R): -0.755 -0.050 -1.350 -2.070 -1.486 0.147 RESID 47 (A): -0.757 -0.742 -1.015 0.035 -0.769 -0.191 RESID 48 (M): -3.031 -0.973 0.181 -0.182 0.644 -0.307 RESID 49 (D): 1.070 0.023 -0.184 -0.491 -0.527 -0.279 RESID 50 (V): 1.866 -0.423 -1.238 0.581 -1.251 0.183 RESID 51 (F): -0.797 -0.491 -0.338 0.526 0.142 -0.208 RESID 52 (H): -3.436 -0.460 0.880 0.347 -1.523 -0.946 RESID 53 (N): 5.605 -0.203 0.470 0.821 -0.305 0.829 RESID 54 (L): -0.910 -0.083 -0.159 -0.939 0.784 0.445 RESID 55 (K): 1.406 0.003 0.410 -0.655 -1.691 0.289 RESID 56 (M): -1.821 -0.466 -2.778 -1.565 -3.551 -0.162 RESID 57 (D): -4.223 -0.024 -0.968 -3.007 -1.254 0.531 RESID 58 (N): 0.926 0.229 -0.201 -0.609 -0.237 -0.621 RESID 59 (T): -1.378 -0.246 0.292 -0.560 -1.057 -0.191 RESID 60 (K): 3.170 -0.257 2.290 0.886 0.176 1.569 RESID 61 (L): -2.571 -0.132 0.089 -0.817 -2.150 0.775 RESID 62 (Q): -0.219 -0.193 0.659 -0.116 0.326 -0.195 RESID 63 (N): 1.339 -0.591 -0.841 -0.669 -3.991 0.458 RESID 64 (G): -2.506 ----- 0.115 -0.037 ----- 0.205 RESID 65 (V): -1.813 -0.364 -1.717 -0.217 0.115 0.065 RESID 66 (L): -0.340 -0.236 -0.015 -1.406 1.371 -0.314 RESID 67 (I): -1.806 -0.314 -1.852 0.776 -0.042 -0.104 RESID 68 (Y): -0.997 0.078 0.223 -1.409 1.707 0.580 RESID 69 (V): -1.591 -0.141 -1.261 0.209 -0.367 0.386 RESID 70 (A): -0.461 -0.506 -0.679 -0.794 -1.335 -0.649 RESID 71 (V): 0.097 -0.763 1.520 1.452 1.059 0.455 RESID 72 (E): -0.738 -0.320 0.089 0.648 -1.205 1.199 RESID 73 (D): -2.253 -0.163 -0.546 -0.023 0.071 -0.595 RESID 74 (K): -1.271 -0.397 -0.605 -0.408 -1.831 -0.098 RESID 75 (T): 3.091 -0.140 -0.763 0.704 -0.581 -0.098 RESID 76 (F): 0.166 0.394 -0.245 -1.330 0.947 0.319 RESID 77 (V): -0.176 -0.609 -1.302 0.055 0.814 0.272 RESID 78 (I): 3.009 -0.556 -0.954 -0.312 -1.925 -0.188 RESID 79 (Y): 1.290 -0.541 -1.131 -0.015 -2.120 -0.096 RESID 80 (G): 1.236 ----- -2.109 -0.659 ----- -0.059 RESID 81 (D): -5.558 -0.195 -0.798 -1.884 -1.167 -0.977 RESID 82 (K): -1.458 -0.168 -2.311 -0.638 1.383 0.398 RESID 83 (G): -0.643 ----- 1.332 -0.374 ----- 0.205 RESID 84 (I): -4.502 -0.405 -0.664 -0.739 0.283 -0.630 RESID 85 (N): -1.337 -0.289 -0.294 0.012 -0.066 -0.729 RESID 86 (D): -2.135 -0.210 -0.142 0.275 0.031 0.111 RESID 87 (V): -4.518 0.172 -0.021 -1.287 0.462 -0.380 RESID 88 (V): -2.042 -0.405 1.110 0.766 -0.154 -0.876 RESID 89 (S): -0.349 -0.192 0.674 0.789 -1.742 -0.420 RESID 90 (D): 0.060 -0.136 -1.100 0.099 0.126 -0.132 RESID 91 (D): -2.755 0.121 -0.636 -3.997 -0.758 0.159 RESID 92 (F): 1.715 -0.503 0.353 1.298 1.357 -0.096 RESID 93 (W): -4.569 0.154 -1.835 -3.934 0.625 0.784 RESID 94 (D): 1.597 -0.195 0.017 0.996 -1.361 -0.828 RESID 95 (T): -0.139 -0.007 1.113 -0.271 -0.241 0.964 RESID 96 (T): 4.280 -0.167 -0.947 1.626 -0.325 0.734 RESID 97 (R): -1.097 -0.172 -0.298 0.377 -0.339 0.808 RESID 98 (N): -2.573 -0.113 -0.795 -0.491 -0.171 -0.044 RESID 99 (A): -2.761 0.019 0.619 -0.323 -0.459 0.117 RESID 100 (I): -3.184 -0.396 0.319 -0.614 0.257 -0.230 RESID 101 (Q): -0.680 0.130 -0.551 -0.038 -0.031 0.180 RESID 102 (L): -2.987 -0.072 0.535 -0.139 0.506 0.026 RESID 103 (Q): -4.445 0.028 0.968 -1.953 -0.978 -1.124 RESID 104 (F): 3.583 -0.495 2.322 -1.738 -2.430 0.535 RESID 105 (K): 0.120 0.042 -1.386 -0.147 -0.383 0.304 RESID 106 (Q): -0.848 0.184 -1.568 -2.445 0.357 -0.912 RESID 107 (G): 0.912 ----- -1.167 0.295 ----- -0.307 RESID 108 (N): -0.816 -0.103 -0.355 0.416 0.025 -0.609 RESID 109 (F): 1.093 1.021 -0.263 0.390 0.370 0.293 RESID 110 (K): -0.318 -0.312 -1.262 -0.448 -1.946 0.338 RESID 111 (Q): 0.076 -0.624 -0.932 -1.112 0.176 0.573 RESID 112 (G): -4.694 ----- -2.546 1.792 ----- 0.030 RESID 113 (L): -3.689 -0.137 -1.334 0.266 -0.199 -0.675 RESID 114 (V): -1.736 -0.206 -0.510 0.321 -0.025 -0.320 RESID 115 (D): 0.753 -0.144 1.171 -0.556 -0.707 0.196 RESID 116 (G): -1.006 ----- -2.158 0.152 ----- 0.499 RESID 117 (I): 0.620 -0.257 -1.011 0.576 -0.105 0.109 RESID 118 (E): -0.796 0.139 1.525 -0.547 -0.030 -0.516 RESID 119 (K): -1.046 -0.132 0.202 -0.954 -0.926 -0.088 RESID 120 (A): 2.782 0.277 0.788 -0.002 -0.897 1.040 RESID 121 (G): -2.877 ----- -1.369 0.360 ----- 0.085 RESID 122 (M): -3.091 -0.083 0.071 0.639 0.631 -0.567 RESID 123 (A): 2.089 -0.188 0.508 0.198 -0.823 0.166 RESID 124 (L): -3.489 0.018 -0.071 -0.123 1.021 0.263 RESID 125 (A): -0.121 -0.447 -1.410 0.420 0.777 -0.951 RESID 126 (K): -4.627 -0.261 -1.331 -0.187 -0.010 -0.773 RESID 127 (Y): -1.716 -0.207 -1.479 -0.713 2.121 -0.916 RESID 128 (F): -1.465 -0.155 -1.384 0.391 -0.816 0.158 RESID 129 (P): ----- 0.069 -0.950 0.654 -0.366 ----- RESID 130 (W): -5.085 -0.741 -0.340 1.142 -1.216 -0.744 RESID 131 (K): 1.885 -0.100 -2.079 -0.780 0.782 -0.023 RESID 132 (K): -4.651 -0.356 0.258 0.017 -0.549 -0.812 RESID 133 (D): -1.841 -0.385 0.305 -0.472 -1.582 0.055 RESID 134 (D): -1.378 -0.446 -1.093 1.955 0.592 -0.181 RESID 135 (I): 3.149 -0.091 1.723 -1.042 1.107 0.070 RESID 136 (D): 3.642 0.791 0.107 -1.504 -2.673 0.446 RESID 137 (E): 2.324 -0.669 -0.160 2.560 2.344 -0.952 RESID 138 (L): -4.389 0.339 -1.331 -2.142 -1.123 0.287 RESID 139 (P): ----- -0.264 1.506 0.637 -0.580 ----- RESID 140 (N): 3.984 0.208 -0.392 -1.245 0.093 0.554 RESID 141 (T): -8.982 -0.427 2.353 -0.823 -0.046 -0.525 RESID 142 (I): 1.534 -0.155 -0.232 -0.219 -0.129 0.417 RESID 143 (S): 1.322 -0.187 -0.064 -0.851 -3.431 -0.144 RESID 144 (K): 1.140 0.113 -0.812 0.065 -1.018 -0.351 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 139 Average Difference: 0.740 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 150 Average Difference: 0.160 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 142 Average Difference: 0.294 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 142 Average Difference: 0.196 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 134 Average Difference: 0.281 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 139 Average Difference: 0.021 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.149 0.168 RESID 3 (K): C 176.840 176.840 177.953 -1.113 RESID 3 (K): CA 56.180 56.180 58.442 -2.262 RESID 3 (K): CB 33.030 33.030 32.288 0.742 RESID 4 (I): N 122.990 122.990 111.755 11.235 RESID 4 (I): HA 3.919 3.919 4.470 -0.551 RESID 4 (I): C 176.120 176.120 176.478 -0.358 RESID 4 (I): CA 61.530 61.530 60.823 0.707 RESID 4 (I): CB 38.040 38.040 38.981 -0.941 RESID 4 (I): H 8.391 8.391 7.755 0.636 RESID 5 (E): N 123.430 123.430 122.382 1.048 RESID 5 (E): HA 4.116 4.116 4.126 -0.010 RESID 5 (E): C 175.830 175.830 177.357 -1.527 RESID 5 (E): CA 56.900 56.900 58.351 -1.451 RESID 5 (E): CB 29.350 29.350 30.011 -0.661 RESID 5 (E): H 8.508 8.508 7.947 0.561 RESID 6 (E): N 119.490 119.490 120.327 -0.837 RESID 6 (E): HA 4.128 4.128 4.481 -0.353 RESID 6 (E): C 176.270 176.270 176.177 0.093 RESID 6 (E): CA 55.700 55.700 55.627 0.073 RESID 6 (E): CB 30.190 30.190 29.834 0.356 RESID 6 (E): H 7.843 7.843 7.563 0.280 RESID 7 (F): N 121.090 121.090 126.792 -5.702 RESID 7 (F): HA 4.284 4.284 4.274 0.010 RESID 7 (F): C 174.810 174.810 174.920 -0.110 RESID 7 (F): CA 59.660 59.660 59.448 0.212 RESID 7 (F): CB 39.990 39.990 39.761 0.229 RESID 7 (F): H 8.092 8.092 8.766 -0.674 RESID 8 (L): N 116.700 116.700 118.904 -2.204 RESID 8 (L): HA 4.792 4.792 4.428 0.364 RESID 8 (L): C 176.940 176.940 175.746 1.194 RESID 8 (L): CA 52.730 52.730 53.196 -0.466 RESID 8 (L): CB 45.650 45.650 45.600 0.050 RESID 8 (L): H 7.721 7.721 7.430 0.291 RESID 9 (T): N 113.700 113.700 117.715 -4.015 RESID 9 (T): HA 4.397 4.397 4.347 0.050 RESID 9 (T): C 175.410 175.410 176.205 -0.795 RESID 9 (T): CA 60.650 60.650 61.921 -1.271 RESID 9 (T): CB 70.800 70.800 69.966 0.834 RESID 9 (T): H 9.224 9.224 8.467 0.757 RESID 10 (A): N 123.350 123.350 129.955 -6.605 RESID 10 (A): HA 4.036 4.036 4.113 -0.077 RESID 10 (A): C 181.050 181.050 179.716 1.334 RESID 10 (A): CA 55.500 55.500 54.925 0.575 RESID 10 (A): CB 17.914 17.914 18.373 -0.459 RESID 10 (A): H 8.881 8.881 8.923 -0.042 RESID 11 (E): N 117.680 117.680 118.315 -0.635 RESID 11 (E): HA 3.949 3.949 3.969 -0.020 RESID 11 (E): C 179.500 179.500 179.412 0.088 RESID 11 (E): CA 59.490 59.490 59.822 -0.332 RESID 11 (E): CB 29.120 29.120 29.265 -0.145 RESID 11 (E): H 8.460 8.460 8.845 -0.385 RESID 12 (E): N 121.860 121.860 118.620 3.240 RESID 12 (E): HA 3.818 3.818 4.126 -0.308 RESID 12 (E): C 178.130 178.130 179.129 -0.999 RESID 12 (E): CA 59.210 59.210 58.878 0.332 RESID 12 (E): CB 30.800 30.800 29.653 1.147 RESID 12 (E): H 7.698 7.698 8.188 -0.490 RESID 13 (E): N 118.170 118.170 120.029 -1.859 RESID 13 (E): HA 3.640 3.640 4.087 -0.447 RESID 13 (E): C 178.070 178.070 178.682 -0.612 RESID 13 (E): CA 60.539 60.539 59.078 1.461 RESID 13 (E): CB 29.130 29.130 29.570 -0.440 RESID 13 (E): H 8.493 8.493 7.735 0.758 RESID 14 (K): N 117.980 117.980 120.227 -2.247 RESID 14 (K): HA 3.887 3.887 4.019 -0.132 RESID 14 (K): C 177.420 177.420 178.567 -1.147 RESID 14 (K): CA 59.350 59.350 59.366 -0.016 RESID 14 (K): CB 32.200 32.200 32.482 -0.282 RESID 14 (K): H 7.650 7.650 8.385 -0.735 RESID 15 (A): N 119.210 119.210 121.707 -2.497 RESID 15 (A): HA 4.098 4.098 4.081 0.017 RESID 15 (A): C 180.550 180.550 179.543 1.007 RESID 15 (A): CA 54.600 54.600 54.971 -0.371 RESID 15 (A): CB 17.790 17.790 18.372 -0.582 RESID 15 (A): H 7.362 7.362 7.462 -0.100 RESID 16 (I): N 119.990 119.990 119.212 0.778 RESID 16 (I): HA 3.493 3.493 3.712 -0.219 RESID 16 (I): C 176.510 176.510 177.487 -0.977 RESID 16 (I): CA 65.072 65.072 64.310 0.762 RESID 16 (I): CB 37.580 37.580 38.345 -0.765 RESID 16 (I): H 7.592 7.592 7.571 0.021 RESID 17 (V): N 121.520 121.520 121.465 0.055 RESID 17 (V): HA 3.504 3.504 3.538 -0.034 RESID 17 (V): C 178.620 178.620 178.058 0.562 RESID 17 (V): CA 67.324 67.324 66.877 0.447 RESID 17 (V): CB 31.350 31.350 31.572 -0.222 RESID 17 (V): H 8.155 8.155 7.886 0.269 RESID 18 (D): N 120.000 120.000 119.290 0.710 RESID 18 (D): HA 4.223 4.223 4.367 -0.144 RESID 18 (D): C 177.980 177.980 177.937 0.043 RESID 18 (D): CA 57.050 57.050 57.030 0.020 RESID 18 (D): CB 39.410 39.410 40.288 -0.878 RESID 18 (D): H 8.605 8.605 7.985 0.620 RESID 19 (A): N 122.620 122.620 121.885 0.735 RESID 19 (A): HA 4.194 4.194 4.129 0.065 RESID 19 (A): C 180.720 180.720 179.362 1.358 RESID 19 (A): CA 54.970 54.970 54.550 0.420 RESID 19 (A): CB 17.850 17.850 18.603 -0.753 RESID 19 (A): H 7.702 7.702 7.449 0.253 RESID 20 (I): N 122.620 122.620 119.023 3.597 RESID 20 (I): HA 3.309 3.309 3.624 -0.315 RESID 20 (I): C 176.740 176.740 177.656 -0.916 RESID 20 (I): CA 66.830 66.830 65.344 1.486 RESID 20 (I): CB 38.140 38.140 37.937 0.203 RESID 20 (I): H 8.234 8.234 7.971 0.263 RESID 21 (R): N 119.660 119.660 118.744 0.916 RESID 21 (R): HA 3.899 3.899 4.015 -0.116 RESID 21 (R): C 179.540 179.540 177.693 1.847 RESID 21 (R): CA 58.990 58.990 59.367 -0.377 RESID 21 (R): CB 29.020 29.020 29.987 -0.967 RESID 21 (R): H 8.212 8.212 7.780 0.432 RESID 22 (D): N 118.640 118.640 117.242 1.398 RESID 22 (D): HA 4.239 4.239 4.589 -0.350 RESID 22 (D): C 179.190 179.190 177.354 1.836 RESID 22 (D): CA 57.270 57.270 56.209 1.061 RESID 22 (D): CB 39.770 39.770 40.796 -1.026 RESID 22 (D): H 8.137 8.137 7.654 0.483 RESID 23 (A): N 126.120 126.120 123.195 2.925 RESID 23 (A): HA 4.207 4.207 4.090 0.117 RESID 23 (A): C 181.060 181.060 179.291 1.769 RESID 23 (A): CA 55.430 55.430 54.845 0.585 RESID 23 (A): CB 18.690 18.690 18.797 -0.107 RESID 23 (A): H 8.500 8.500 7.685 0.815 RESID 24 (E): N 115.460 115.460 116.837 -1.377 RESID 24 (E): HA 4.213 4.213 4.445 -0.232 RESID 24 (E): C 176.390 176.390 177.474 -1.084 RESID 24 (E): CA 58.180 58.180 57.600 0.580 RESID 24 (E): CB 28.200 28.200 28.985 -0.785 RESID 24 (E): H 8.451 8.451 7.953 0.498 RESID 25 (K): N 115.790 115.790 116.762 -0.972 RESID 25 (K): HA 3.739 3.739 4.083 -0.344 RESID 25 (K): C 176.020 176.020 176.023 -0.003 RESID 25 (K): CA 56.220 56.220 56.914 -0.694 RESID 25 (K): CB 32.070 32.070 32.124 -0.055 RESID 25 (K): H 7.083 7.083 7.219 -0.136 RESID 26 (N): N 115.060 115.060 116.016 -0.956 RESID 26 (N): HA 4.749 4.749 4.791 -0.042 RESID 26 (N): C 174.280 174.280 173.845 0.435 RESID 26 (N): CA 53.050 53.050 53.465 -0.415 RESID 26 (N): CB 40.410 40.410 42.139 -1.730 RESID 26 (N): H 7.931 7.931 8.230 -0.299 RESID 27 (T): N 113.430 113.430 113.597 -0.167 RESID 27 (T): HA 5.507 5.507 5.152 0.355 RESID 27 (T): C 170.850 170.850 174.031 -3.181 RESID 27 (T): CA 57.130 57.130 60.120 -2.990 RESID 27 (T): CB 70.200 70.200 70.415 -0.215 RESID 27 (T): H 7.619 7.619 7.947 -0.328 RESID 28 (S): N 119.450 119.450 122.821 -3.371 RESID 28 (S): HA 4.773 4.773 4.834 -0.061 RESID 28 (S): C 176.330 176.330 173.854 2.476 RESID 28 (S): CA 58.913 58.913 57.568 1.345 RESID 28 (S): CB 64.360 64.360 62.370 1.990 RESID 28 (S): H 7.706 7.706 8.724 -1.018 RESID 29 (G): N 111.350 111.350 108.736 2.614 RESID 29 (G): C 171.210 171.210 173.118 -1.908 RESID 29 (G): CA 44.643 44.643 45.187 -0.544 RESID 29 (G): H 9.011 9.011 7.459 1.552 RESID 30 (E): N 120.620 120.620 124.192 -3.572 RESID 30 (E): HA 4.867 4.867 4.886 -0.019 RESID 30 (E): C 174.500 174.500 175.544 -1.044 RESID 30 (E): CA 54.320 54.320 54.923 -0.603 RESID 30 (E): CB 34.030 34.030 31.311 2.719 RESID 30 (E): H 6.897 6.897 8.036 -1.139 RESID 31 (I): N 121.650 121.650 126.251 -4.601 RESID 31 (I): HA 5.171 5.171 4.361 0.810 RESID 31 (I): C 175.550 175.550 174.841 0.709 RESID 31 (I): CA 59.740 59.740 60.671 -0.931 RESID 31 (I): CB 42.520 42.520 38.520 4.000 RESID 31 (I): H 8.546 8.546 8.358 0.188 RESID 32 (R): N 121.690 121.690 125.947 -4.257 RESID 32 (R): HA 4.951 4.951 4.771 0.180 RESID 32 (R): C 173.740 173.740 174.689 -0.949 RESID 32 (R): CA 55.220 55.220 53.898 1.322 RESID 32 (R): CB 34.720 34.720 34.001 0.719 RESID 32 (R): H 8.751 8.751 8.974 -0.223 RESID 33 (V): N 120.770 120.770 115.714 5.056 RESID 33 (V): HA 4.972 4.972 4.760 0.212 RESID 33 (V): C 173.790 173.790 173.644 0.146 RESID 33 (V): CA 59.700 59.700 60.010 -0.310 RESID 33 (V): CB 34.820 34.820 34.511 0.309 RESID 33 (V): H 8.617 8.617 8.712 -0.095 RESID 34 (H): N 125.000 125.000 124.984 0.016 RESID 34 (H): HA 5.743 5.743 5.431 0.312 RESID 34 (H): C 172.790 172.790 172.951 -0.161 RESID 34 (H): CA 54.370 54.370 54.374 -0.004 RESID 34 (H): CB 36.840 36.840 33.372 3.468 RESID 34 (H): H 8.552 8.552 9.285 -0.733 RESID 35 (L): N 124.400 124.400 128.150 -3.750 RESID 35 (L): HA 4.800 4.800 4.681 0.119 RESID 35 (L): C 174.490 174.490 174.302 0.188 RESID 35 (L): CA 52.190 52.190 53.950 -1.760 RESID 35 (L): CB 44.880 44.880 45.149 -0.269 RESID 35 (L): H 8.006 8.006 8.287 -0.281 RESID 36 (E): N 116.112 116.112 124.870 -8.758 RESID 36 (E): HA 4.573 4.573 4.557 0.016 RESID 36 (E): C 174.350 174.350 175.190 -0.840 RESID 36 (E): CA 54.130 54.130 55.093 -0.963 RESID 36 (E): CB 31.960 31.960 33.383 -1.423 RESID 36 (E): H 8.235 8.235 8.663 -0.428 RESID 37 (K): N 121.210 121.210 120.712 0.498 RESID 37 (K): HA 3.731 3.731 4.094 -0.363 RESID 37 (K): C 175.200 175.200 176.338 -1.138 RESID 37 (K): CA 61.410 61.410 58.972 2.438 RESID 37 (K): CB 33.090 33.090 33.257 -0.167 RESID 37 (K): H 9.055 9.055 8.484 0.571 RESID 38 (T): N 107.310 107.310 111.142 -3.832 RESID 38 (T): HA 4.448 4.448 4.582 -0.134 RESID 38 (T): C 171.420 171.420 172.755 -1.335 RESID 38 (T): CA 59.530 59.530 60.725 -1.195 RESID 38 (T): CB 69.570 69.570 70.087 -0.517 RESID 38 (T): H 7.480 7.480 7.755 -0.275 RESID 39 (S): N 116.050 116.050 121.226 -5.176 RESID 39 (S): HA 4.641 4.641 4.767 -0.126 RESID 39 (S): C 175.590 175.590 175.375 0.215 RESID 39 (S): CA 57.340 57.340 57.275 0.065 RESID 39 (S): CB 64.560 64.560 64.541 0.019 RESID 39 (S): H 8.177 8.177 8.735 -0.558 RESID 40 (E): N 124.630 124.630 122.833 1.797 RESID 40 (E): HA 4.118 4.118 4.240 -0.122 RESID 40 (E): C 176.520 176.520 176.332 0.188 RESID 40 (E): CA 58.100 58.100 57.791 0.309 RESID 40 (E): CB 29.950 29.950 29.847 0.103 RESID 40 (E): H 8.905 8.905 8.853 0.052 RESID 41 (I): N 113.290 113.290 113.451 -0.161 RESID 41 (I): HA 4.460 4.460 4.434 0.026 RESID 41 (I): C 175.350 175.350 174.613 0.737 RESID 41 (I): CA 59.490 59.490 58.640 0.850 RESID 41 (I): CB 40.150 40.150 40.950 -0.799 RESID 41 (I): H 7.446 7.446 7.315 0.131 RESID 42 (D): N 122.230 122.230 121.374 0.856 RESID 42 (D): HA 4.280 4.280 4.851 -0.571 RESID 42 (D): C 177.430 177.430 177.480 -0.050 RESID 42 (D): CA 55.360 55.360 54.030 1.330 RESID 42 (D): CB 42.690 42.690 41.179 1.511 RESID 42 (D): H 8.271 8.271 8.561 -0.290 RESID 43 (V): N 122.150 122.150 123.683 -1.533 RESID 43 (V): HA 3.569 3.569 3.426 0.143 RESID 43 (V): C 175.780 175.780 177.653 -1.873 RESID 43 (V): CA 65.420 65.420 66.013 -0.593 RESID 43 (V): CB 31.300 31.300 31.983 -0.683 RESID 43 (V): H 8.160 8.160 8.624 -0.464 RESID 44 (F): N 121.770 121.770 120.148 1.622 RESID 44 (F): HA 3.892 3.892 3.980 -0.088 RESID 44 (F): C 177.140 177.140 176.555 0.585 RESID 44 (F): CA 62.190 62.190 61.622 0.568 RESID 44 (F): CB 38.350 38.350 38.653 -0.303 RESID 44 (F): H 8.101 8.101 8.313 -0.212 RESID 45 (D): N 119.540 119.540 118.912 0.628 RESID 45 (D): HA 4.106 4.106 4.217 -0.111 RESID 45 (D): C 178.380 178.380 178.398 -0.018 RESID 45 (D): CA 57.010 57.010 57.531 -0.521 RESID 45 (D): CB 37.900 37.900 40.245 -2.345 RESID 45 (D): H 7.317 7.317 7.879 -0.562 RESID 46 (R): N 119.920 119.920 120.886 -0.966 RESID 46 (R): HA 3.733 3.733 3.832 -0.099 RESID 46 (R): C 176.750 176.750 178.004 -1.254 RESID 46 (R): CA 57.136 57.136 59.280 -2.144 RESID 46 (R): CB 28.590 28.590 30.116 -1.526 RESID 46 (R): H 8.246 8.246 8.200 0.046 RESID 47 (A): N 120.910 120.910 121.180 -0.270 RESID 47 (A): HA 3.048 3.048 3.772 -0.724 RESID 47 (A): C 177.810 177.810 179.483 -1.673 RESID 47 (A): CA 55.010 55.010 54.733 0.278 RESID 47 (A): CB 17.400 17.400 17.754 -0.354 RESID 47 (A): H 7.803 7.803 7.955 -0.152 RESID 48 (M): N 115.800 115.800 118.534 -2.734 RESID 48 (M): HA 2.568 2.568 3.396 -0.828 RESID 48 (M): C 177.790 177.790 177.662 0.128 RESID 48 (M): CA 58.910 58.910 59.060 -0.150 RESID 48 (M): CB 32.750 32.750 32.127 0.623 RESID 48 (M): H 7.148 7.148 7.532 -0.384 RESID 49 (D): N 121.130 121.130 119.467 1.663 RESID 49 (D): HA 4.326 4.326 4.315 0.011 RESID 49 (D): C 178.960 178.960 178.584 0.376 RESID 49 (D): CA 57.330 57.330 57.540 -0.210 RESID 49 (D): CB 40.180 40.180 40.866 -0.686 RESID 49 (D): H 7.656 7.656 8.114 -0.458 RESID 50 (V): N 122.030 122.030 119.840 2.190 RESID 50 (V): HA 3.150 3.150 3.564 -0.414 RESID 50 (V): C 176.610 176.610 177.836 -1.226 RESID 50 (V): CA 66.980 66.980 66.298 0.682 RESID 50 (V): CB 30.450 30.450 31.610 -1.160 RESID 50 (V): H 8.506 8.506 8.325 0.181 RESID 51 (F): N 120.010 120.010 120.695 -0.685 RESID 51 (F): HA 3.701 3.701 4.162 -0.461 RESID 51 (F): C 176.990 176.990 177.067 -0.077 RESID 51 (F): CA 61.610 61.610 61.145 0.466 RESID 51 (F): CB 39.350 39.350 39.198 0.152 RESID 51 (F): H 8.236 8.236 8.058 0.178 RESID 52 (H): N 114.400 114.400 116.587 -2.187 RESID 52 (H): HA 4.322 4.322 4.426 -0.104 RESID 52 (H): C 179.389 179.389 177.650 1.739 RESID 52 (H): CA 59.670 59.670 60.019 -0.349 RESID 52 (H): CB 28.380 28.380 30.322 -1.942 RESID 52 (H): H 7.595 7.595 8.367 -0.772 RESID 53 (N): N 125.300 125.300 117.791 7.509 RESID 53 (N): HA 4.346 4.346 4.616 -0.270 RESID 53 (N): C 177.560 177.560 176.717 0.843 RESID 53 (N): CA 56.260 56.260 55.137 1.123 RESID 53 (N): CB 38.020 38.020 38.498 -0.478 RESID 53 (N): H 9.216 9.216 8.498 0.718 RESID 54 (L): N 117.070 117.070 117.690 -0.620 RESID 54 (L): HA 4.114 4.114 4.265 -0.151 RESID 54 (L): C 175.780 175.780 176.387 -0.607 RESID 54 (L): CA 54.400 54.400 55.258 -0.858 RESID 54 (L): CB 42.810 42.810 42.196 0.614 RESID 54 (L): H 8.270 8.270 7.942 0.328 RESID 55 (K): N 116.580 116.580 114.504 2.076 RESID 55 (K): HA 3.954 3.954 3.874 0.080 RESID 55 (K): C 177.650 177.650 177.287 0.363 RESID 55 (K): CA 56.630 56.630 56.998 -0.368 RESID 55 (K): CB 28.110 28.110 29.805 -1.695 RESID 55 (K): H 7.953 7.953 7.267 0.686 RESID 56 (M): N 114.460 114.460 116.888 -2.428 RESID 56 (M): HA 3.624 3.624 4.002 -0.378 RESID 56 (M): C 174.010 174.010 177.048 -3.038 RESID 56 (M): CA 56.800 56.800 58.952 -2.152 RESID 56 (M): CB 28.620 28.620 31.778 -3.158 RESID 56 (M): H 7.496 7.496 7.325 0.171 RESID 57 (D): N 113.610 113.610 119.213 -5.603 RESID 57 (D): HA 4.490 4.490 4.776 -0.286 RESID 57 (D): C 176.060 176.060 177.088 -1.028 RESID 57 (D): CA 53.030 53.030 55.522 -2.492 RESID 57 (D): CB 38.940 38.940 40.785 -1.845 RESID 57 (D): H 8.921 8.921 8.453 0.468 RESID 58 (N): N 119.880 119.880 118.764 1.116 RESID 58 (N): HA 4.885 4.885 4.658 0.227 RESID 58 (N): C 174.060 174.060 174.224 -0.164 RESID 58 (N): CA 52.190 52.190 53.165 -0.975 RESID 58 (N): CB 37.230 37.230 37.905 -0.675 RESID 58 (N): H 7.070 7.070 7.573 -0.503 RESID 59 (T): N 108.570 108.570 110.061 -1.491 RESID 59 (T): HA 4.449 4.449 4.902 -0.453 RESID 59 (T): C 175.810 175.810 174.519 1.291 RESID 59 (T): CA 59.600 59.600 59.589 0.011 RESID 59 (T): CB 70.900 70.900 72.077 -1.177 RESID 59 (T): H 7.636 7.636 7.630 0.006 RESID 60 (K): N 126.400 126.400 122.469 3.931 RESID 60 (K): HA 3.923 3.923 4.142 -0.219 RESID 60 (K): C 179.030 179.030 177.386 1.644 RESID 60 (K): CA 59.600 59.600 58.766 0.834 RESID 60 (K): CB 32.480 32.480 32.479 0.001 RESID 60 (K): H 10.322 10.322 9.152 1.170 RESID 61 (L): N 114.780 114.780 117.231 -2.451 RESID 61 (L): HA 4.430 4.430 4.358 0.072 RESID 61 (L): C 175.660 175.660 176.111 -0.451 RESID 61 (L): CA 52.830 52.830 54.265 -1.435 RESID 61 (L): CB 40.470 40.470 42.269 -1.799 RESID 61 (L): H 8.555 8.555 7.912 0.643 RESID 62 (Q): N 116.490 116.490 114.054 2.436 RESID 62 (Q): HA 3.715 3.715 3.932 -0.217 RESID 62 (Q): C 175.060 175.060 174.854 0.206 RESID 62 (Q): CA 56.440 56.440 56.405 0.035 RESID 62 (Q): CB 26.480 26.480 26.248 0.232 RESID 62 (Q): H 7.526 7.526 8.137 -0.611 RESID 63 (N): N 114.760 114.760 115.552 -0.792 RESID 63 (N): HA 4.352 4.352 4.917 -0.565 RESID 63 (N): C 173.790 173.790 174.885 -1.095 RESID 63 (N): CA 50.680 50.680 52.294 -1.614 RESID 63 (N): CB 35.110 35.110 39.539 -4.429 RESID 63 (N): H 8.243 8.243 7.885 0.358 RESID 64 (G): N 105.820 105.820 108.258 -2.438 RESID 64 (G): C 172.650 172.650 173.139 -0.489 RESID 64 (G): CA 44.136 44.136 45.248 -1.112 RESID 64 (G): H 8.618 8.618 8.309 0.309 RESID 65 (V): N 120.490 120.490 125.153 -4.663 RESID 65 (V): HA 4.814 4.814 4.888 -0.074 RESID 65 (V): C 172.610 172.610 174.323 -1.713 RESID 65 (V): CA 60.890 60.890 61.475 -0.585 RESID 65 (V): CB 35.570 35.570 34.508 1.062 RESID 65 (V): H 9.053 9.053 9.262 -0.209 RESID 66 (L): N 127.740 127.740 128.717 -0.977 RESID 66 (L): HA 5.097 5.097 5.345 -0.248 RESID 66 (L): C 175.120 175.120 174.982 0.138 RESID 66 (L): CA 51.870 51.870 53.256 -1.386 RESID 66 (L): CB 47.520 47.520 46.429 1.091 RESID 66 (L): H 9.245 9.245 9.517 -0.272 RESID 67 (I): N 126.030 126.030 127.706 -1.676 RESID 67 (I): HA 4.484 4.484 4.878 -0.394 RESID 67 (I): C 173.290 173.290 175.082 -1.792 RESID 67 (I): CA 61.090 61.090 60.271 0.819 RESID 67 (I): CB 37.480 37.480 38.191 -0.711 RESID 67 (I): H 8.974 8.974 8.738 0.236 RESID 68 (Y): N 129.400 129.400 130.190 -0.790 RESID 68 (Y): HA 4.887 4.887 5.097 -0.210 RESID 68 (Y): C 174.140 174.140 174.097 0.043 RESID 68 (Y): CA 56.990 56.990 57.990 -1.000 RESID 68 (Y): CB 40.790 40.790 39.302 1.488 RESID 68 (Y): H 8.999 8.999 8.490 0.509 RESID 69 (V): N 126.790 126.790 128.628 -1.838 RESID 69 (V): HA 4.401 4.401 4.696 -0.295 RESID 69 (V): C 172.350 172.350 173.666 -1.316 RESID 69 (V): CA 60.810 60.810 60.523 0.287 RESID 69 (V): CB 34.360 34.360 35.219 -0.859 RESID 69 (V): H 8.378 8.378 8.975 -0.597 RESID 70 (A): N 129.770 129.770 129.873 -0.103 RESID 70 (A): HA 4.592 4.592 5.029 -0.437 RESID 70 (A): C 177.620 177.620 177.860 -0.240 RESID 70 (A): CA 49.210 49.210 50.095 -0.885 RESID 70 (A): CB 17.470 17.470 19.074 -1.604 RESID 70 (A): H 8.078 8.078 8.904 -0.826 RESID 71 (V): N 120.880 120.880 120.077 0.803 RESID 71 (V): HA 2.847 2.847 3.539 -0.692 RESID 71 (V): C 178.310 178.310 176.592 1.718 RESID 71 (V): CA 66.030 66.030 64.594 1.436 RESID 71 (V): CB 32.110 32.110 31.107 1.003 RESID 71 (V): H 8.597 8.597 8.559 0.038 RESID 72 (E): N 119.350 119.350 121.419 -2.069 RESID 72 (E): HA 3.955 3.955 4.156 -0.201 RESID 72 (E): C 177.650 177.650 178.038 -0.388 RESID 72 (E): CA 59.260 59.260 58.494 0.766 RESID 72 (E): CB 28.940 28.940 30.041 -1.101 RESID 72 (E): H 9.107 9.107 7.961 1.146 RESID 73 (D): N 115.250 115.250 117.376 -2.126 RESID 73 (D): HA 4.544 4.544 4.697 -0.153 RESID 73 (D): C 175.460 175.460 176.144 -0.684 RESID 73 (D): CA 54.030 54.030 54.208 -0.178 RESID 73 (D): CB 41.350 41.350 41.339 0.011 RESID 73 (D): H 7.039 7.039 7.837 -0.798 RESID 74 (K): N 115.850 115.850 117.746 -1.896 RESID 74 (K): HA 3.502 3.502 4.022 -0.520 RESID 74 (K): C 174.920 174.920 175.410 -0.490 RESID 74 (K): CA 57.180 57.180 57.575 -0.395 RESID 74 (K): CB 29.100 29.100 30.494 -1.394 RESID 74 (K): H 8.012 8.012 8.272 -0.260 RESID 75 (T): N 111.710 111.710 108.628 3.082 RESID 75 (T): HA 4.725 4.725 4.990 -0.265 RESID 75 (T): C 172.150 172.150 172.992 -0.842 RESID 75 (T): CA 60.740 60.740 60.188 0.552 RESID 75 (T): CB 70.900 70.900 71.459 -0.559 RESID 75 (T): H 7.763 7.763 7.750 0.013 RESID 76 (F): N 117.220 117.220 118.080 -0.860 RESID 76 (F): HA 5.968 5.968 5.810 0.158 RESID 76 (F): C 173.250 173.250 173.489 -0.239 RESID 76 (F): CA 54.920 54.920 55.726 -0.806 RESID 76 (F): CB 42.780 42.780 41.934 0.845 RESID 76 (F): H 7.992 7.992 8.354 -0.362 RESID 77 (V): N 120.030 120.030 121.438 -1.408 RESID 77 (V): HA 4.015 4.015 4.463 -0.448 RESID 77 (V): C 173.310 173.310 174.460 -1.150 RESID 77 (V): CA 60.840 60.840 60.952 -0.112 RESID 77 (V): CB 37.410 37.410 35.910 1.500 RESID 77 (V): H 9.447 9.447 9.227 0.220 RESID 78 (I): N 125.240 125.240 124.052 1.188 RESID 78 (I): HA 4.433 4.433 4.931 -0.498 RESID 78 (I): C 174.090 174.090 174.739 -0.649 RESID 78 (I): CA 60.081 60.081 60.018 0.063 RESID 78 (I): CB 38.340 38.340 39.916 -1.576 RESID 78 (I): H 8.155 8.155 8.278 -0.123 RESID 79 (Y): N 130.130 130.130 126.415 3.715 RESID 79 (Y): HA 4.422 4.422 4.977 -0.555 RESID 79 (Y): C 172.740 172.740 173.273 -0.533 RESID 79 (Y): CA 57.390 57.390 57.250 0.140 RESID 79 (Y): CB 40.820 40.820 42.574 -1.754 RESID 79 (Y): H 9.328 9.328 8.978 0.350 RESID 80 (G): N 114.140 114.140 111.784 2.356 RESID 80 (G): C 171.090 171.090 172.833 -1.743 RESID 80 (G): CA 42.860 42.860 43.770 -0.910 RESID 80 (G): H 7.837 7.837 7.858 -0.021 RESID 81 (D): N 115.660 115.660 120.290 -4.630 RESID 81 (D): HA 4.248 4.248 4.461 -0.213 RESID 81 (D): C 176.980 176.980 177.123 -0.143 RESID 81 (D): CA 51.950 51.950 53.864 -1.914 RESID 81 (D): CB 41.260 41.260 42.673 -1.413 RESID 81 (D): H 7.633 7.633 8.389 -0.756 RESID 82 (K): N 120.470 120.470 122.283 -1.813 RESID 82 (K): HA 3.764 3.764 3.900 -0.136 RESID 82 (K): C 176.350 176.350 178.404 -2.054 RESID 82 (K): CA 59.290 59.290 59.678 -0.388 RESID 82 (K): CB 33.720 33.720 32.554 1.166 RESID 82 (K): H 9.212 9.212 8.902 0.310 RESID 83 (G): N 105.260 105.260 106.904 -1.644 RESID 83 (G): C 176.540 176.540 176.234 0.306 RESID 83 (G): CA 46.260 46.260 47.006 -0.746 RESID 83 (G): H 8.367 8.367 8.070 0.297 RESID 84 (I): N 117.510 117.510 122.964 -5.454 RESID 84 (I): HA 3.644 3.644 3.565 0.079 RESID 84 (I): C 177.010 177.010 177.607 -0.597 RESID 84 (I): CA 63.636 63.636 65.637 -2.001 RESID 84 (I): CB 38.820 38.820 37.967 0.853 RESID 84 (I): H 7.040 7.040 7.486 -0.446 RESID 85 (N): N 117.400 117.400 116.454 0.946 RESID 85 (N): HA 4.115 4.115 4.436 -0.321 RESID 85 (N): C 176.600 176.600 176.570 0.030 RESID 85 (N): CA 55.840 55.840 56.188 -0.348 RESID 85 (N): CB 37.720 37.720 38.299 -0.579 RESID 85 (N): H 7.351 7.351 7.874 -0.523 RESID 86 (D): N 115.890 115.890 118.261 -2.371 RESID 86 (D): HA 4.391 4.391 4.618 -0.227 RESID 86 (D): C 177.240 177.240 177.093 0.147 RESID 86 (D): CA 56.260 56.260 56.200 0.060 RESID 86 (D): CB 41.200 41.200 41.149 0.051 RESID 86 (D): H 8.377 8.377 8.058 0.319 RESID 87 (V): N 109.640 109.640 118.179 -8.539 RESID 87 (V): HA 4.473 4.473 4.080 0.393 RESID 87 (V): C 175.780 175.780 175.387 0.393 RESID 87 (V): CA 61.320 61.320 63.258 -1.938 RESID 87 (V): CB 34.170 34.170 33.217 0.953 RESID 87 (V): H 7.196 7.196 7.675 -0.479 RESID 88 (V): N 113.200 113.200 112.073 1.127 RESID 88 (V): HA 3.789 3.789 4.243 -0.454 RESID 88 (V): C 175.760 175.760 174.178 1.582 RESID 88 (V): CA 60.640 60.640 59.137 1.503 RESID 88 (V): CB 32.970 32.970 33.654 -0.683 RESID 88 (V): H 6.921 6.921 7.708 -0.787 RESID 89 (S): N 114.460 114.460 115.096 -0.636 RESID 89 (S): HA 4.546 4.546 4.735 -0.189 RESID 89 (S): C 175.720 175.720 175.244 0.476 RESID 89 (S): CA 57.330 57.330 56.703 0.627 RESID 89 (S): CB 64.500 64.500 65.995 -1.495 RESID 89 (S): H 7.738 7.738 8.203 -0.465 RESID 90 (D): N 120.250 120.250 120.933 -0.683 RESID 90 (D): HA 4.361 4.361 4.403 -0.042 RESID 90 (D): C 176.630 176.630 178.110 -1.480 RESID 90 (D): CA 57.050 57.050 57.234 -0.184 RESID 90 (D): CB 40.540 40.540 40.413 0.127 RESID 90 (D): H 8.687 8.687 8.910 -0.223 RESID 91 (D): N 116.800 116.800 118.908 -2.108 RESID 91 (D): HA 4.605 4.605 4.560 0.045 RESID 91 (D): C 177.610 177.610 178.243 -0.633 RESID 91 (D): CA 52.890 52.890 56.513 -3.623 RESID 91 (D): CB 40.230 40.230 40.679 -0.449 RESID 91 (D): H 8.250 8.250 8.279 -0.029 RESID 92 (F): N 122.130 122.130 121.669 0.461 RESID 92 (F): HA 3.857 3.857 4.331 -0.474 RESID 92 (F): C 177.040 177.040 176.672 0.368 RESID 92 (F): CA 61.910 61.910 60.932 0.978 RESID 92 (F): CB 40.696 40.696 39.343 1.353 RESID 92 (F): H 7.564 7.564 7.715 -0.151 RESID 93 (W): N 113.980 113.980 118.907 -4.927 RESID 93 (W): HA 4.726 4.726 4.627 0.099 RESID 93 (W): C 176.420 176.420 178.064 -1.644 RESID 93 (W): CA 56.020 56.020 59.371 -3.351 RESID 93 (W): CB 29.990 29.990 29.177 0.813 RESID 93 (W): H 8.532 8.532 7.863 0.669 RESID 94 (D): N 122.120 122.120 119.771 2.349 RESID 94 (D): HA 4.228 4.228 4.471 -0.243 RESID 94 (D): C 178.550 178.550 178.300 0.250 RESID 94 (D): CA 59.120 59.120 58.278 0.842 RESID 94 (D): CB 39.140 39.140 40.638 -1.498 RESID 94 (D): H 7.904 7.904 8.433 -0.529 RESID 95 (T): N 111.200 111.200 114.983 -3.783 RESID 95 (T): HA 4.004 4.004 3.957 0.047 RESID 95 (T): C 177.630 177.630 176.554 1.076 RESID 95 (T): CA 65.560 65.560 67.281 -1.721 RESID 95 (T): CB 68.230 68.230 68.483 -0.253 RESID 95 (T): H 8.559 8.559 8.193 0.366 RESID 96 (T): N 123.230 123.230 118.392 4.838 RESID 96 (T): HA 3.725 3.725 3.864 -0.139 RESID 96 (T): C 175.410 175.410 176.634 -1.224 RESID 96 (T): CA 68.286 68.286 66.745 1.541 RESID 96 (T): CB 68.200 68.200 68.422 -0.223 RESID 96 (T): H 7.991 7.991 7.469 0.522 RESID 97 (R): N 119.960 119.960 121.397 -1.437 RESID 97 (R): HA 3.829 3.829 4.124 -0.295 RESID 97 (R): C 178.320 178.320 178.816 -0.496 RESID 97 (R): CA 60.390 60.390 60.093 0.297 RESID 97 (R): CB 29.870 29.870 30.273 -0.403 RESID 97 (R): H 8.825 8.825 8.146 0.679 RESID 98 (N): N 115.680 115.680 117.855 -2.175 RESID 98 (N): HA 4.390 4.390 4.565 -0.175 RESID 98 (N): C 176.620 176.620 177.554 -0.934 RESID 98 (N): CA 56.050 56.050 55.803 0.247 RESID 98 (N): CB 38.220 38.220 38.094 0.126 RESID 98 (N): H 8.508 8.508 8.589 -0.081 RESID 99 (A): N 120.830 120.830 123.696 -2.866 RESID 99 (A): HA 4.020 4.020 4.075 -0.055 RESID 99 (A): C 179.800 179.800 179.493 0.307 RESID 99 (A): CA 54.770 54.770 55.068 -0.298 RESID 99 (A): CB 18.110 18.110 18.434 -0.324 RESID 99 (A): H 7.447 7.447 8.086 -0.639 RESID 100 (I): N 116.240 116.240 119.235 -2.995 RESID 100 (I): HA 3.203 3.203 3.557 -0.354 RESID 100 (I): C 178.050 178.050 177.689 0.361 RESID 100 (I): CA 64.550 64.550 65.095 -0.545 RESID 100 (I): CB 37.640 37.640 37.270 0.369 RESID 100 (I): H 7.339 7.339 7.598 -0.259 RESID 101 (Q): N 118.750 118.750 119.380 -0.630 RESID 101 (Q): HA 3.917 3.917 3.902 0.015 RESID 101 (Q): C 177.870 177.870 178.266 -0.396 RESID 101 (Q): CA 59.200 59.200 59.352 -0.152 RESID 101 (Q): CB 28.860 28.860 28.950 -0.089 RESID 101 (Q): H 8.359 8.359 8.252 0.107 RESID 102 (L): N 117.790 117.790 120.111 -2.321 RESID 102 (L): HA 3.951 3.951 4.130 -0.179 RESID 102 (L): C 179.550 179.550 179.271 0.279 RESID 102 (L): CA 58.190 58.190 58.099 0.090 RESID 102 (L): CB 42.320 42.320 41.518 0.802 RESID 102 (L): H 8.119 8.119 7.831 0.288 RESID 103 (Q): N 113.650 113.650 118.017 -4.367 RESID 103 (Q): HA 4.426 4.426 4.100 0.326 RESID 103 (Q): C 179.680 179.680 179.027 0.653 RESID 103 (Q): CA 56.550 56.550 58.243 -1.693 RESID 103 (Q): CB 27.480 27.480 28.331 -0.851 RESID 103 (Q): H 6.636 6.636 7.647 -1.011 RESID 104 (F): N 123.740 123.740 120.828 2.912 RESID 104 (F): HA 3.895 3.895 4.162 -0.267 RESID 104 (F): C 180.130 180.130 177.785 2.345 RESID 104 (F): CA 59.760 59.760 61.280 -1.520 RESID 104 (F): CB 36.620 36.620 38.843 -2.224 RESID 104 (F): H 9.161 9.161 8.743 0.418 RESID 105 (K): N 119.280 119.280 118.858 0.422 RESID 105 (K): HA 4.126 4.126 3.990 0.136 RESID 105 (K): C 177.290 177.290 178.388 -1.098 RESID 105 (K): CA 58.913 58.913 59.188 -0.275 RESID 105 (K): CB 31.920 31.920 32.429 -0.510 RESID 105 (K): H 8.519 8.519 8.214 0.305 RESID 106 (Q): N 114.530 114.530 116.354 -1.824 RESID 106 (Q): HA 4.415 4.415 4.162 0.253 RESID 106 (Q): C 175.450 175.450 176.755 -1.305 RESID 106 (Q): CA 54.850 54.850 56.934 -2.083 RESID 106 (Q): CB 30.010 30.010 29.378 0.632 RESID 106 (Q): H 6.934 6.934 7.434 -0.500 RESID 107 (G): N 106.800 106.800 105.092 1.708 RESID 107 (G): C 173.140 173.140 173.722 -0.582 RESID 107 (G): CA 44.930 44.930 44.217 0.713 RESID 107 (G): H 7.722 7.722 8.216 -0.494 RESID 108 (N): N 120.230 120.230 121.933 -1.703 RESID 108 (N): HA 4.827 4.827 4.591 0.236 RESID 108 (N): C 174.820 174.820 174.854 -0.034 RESID 108 (N): CA 50.520 50.520 51.679 -1.159 RESID 108 (N): CB 37.090 37.090 37.034 0.056 RESID 108 (N): H 7.654 7.654 7.766 -0.112 RESID 109 (F): N 122.130 122.130 121.742 0.388 RESID 109 (F): HA 4.038 4.038 3.422 0.616 RESID 109 (F): C 177.270 177.270 177.716 -0.446 RESID 109 (F): CA 60.670 60.670 61.886 -1.216 RESID 109 (F): CB 38.220 38.220 38.197 0.023 RESID 109 (F): H 7.231 7.231 6.713 0.518 RESID 110 (K): N 118.670 118.670 119.491 -0.821 RESID 110 (K): HA 3.610 3.610 4.076 -0.466 RESID 110 (K): C 177.680 177.680 178.868 -1.188 RESID 110 (K): CA 60.050 60.050 59.962 0.088 RESID 110 (K): CB 29.680 29.680 31.629 -1.949 RESID 110 (K): H 8.727 8.727 8.422 0.305 RESID 111 (Q): N 117.980 117.980 117.733 0.247 RESID 111 (Q): HA 3.491 3.491 4.002 -0.511 RESID 111 (Q): C 177.640 177.640 178.653 -1.013 RESID 111 (Q): CA 57.530 57.530 58.860 -1.330 RESID 111 (Q): CB 28.460 28.460 27.813 0.647 RESID 111 (Q): H 8.442 8.442 8.336 0.106 RESID 112 (G): N 103.740 103.740 107.725 -3.985 RESID 112 (G): C 173.970 173.970 176.654 -2.684 RESID 112 (G): CA 48.730 48.730 47.198 1.532 RESID 112 (G): H 8.196 8.196 8.349 -0.153 RESID 113 (L): N 119.640 119.640 122.529 -2.889 RESID 113 (L): HA 3.868 3.868 4.033 -0.165 RESID 113 (L): C 177.480 177.480 178.909 -1.429 RESID 113 (L): CA 58.150 58.150 57.560 0.590 RESID 113 (L): CB 41.920 41.920 42.024 -0.104 RESID 113 (L): H 7.614 7.614 7.907 -0.293 RESID 114 (V): N 118.510 118.510 121.010 -2.500 RESID 114 (V): HA 3.269 3.269 3.508 -0.239 RESID 114 (V): C 177.330 177.330 177.919 -0.589 RESID 114 (V): CA 67.787 67.787 67.341 0.446 RESID 114 (V): CB 31.600 31.600 31.594 0.006 RESID 114 (V): H 8.284 8.284 8.550 -0.266 RESID 115 (D): N 119.440 119.440 118.710 0.730 RESID 115 (D): HA 4.261 4.261 4.492 -0.231 RESID 115 (D): C 179.840 179.840 178.866 0.974 RESID 115 (D): CA 56.950 56.950 56.840 0.110 RESID 115 (D): CB 39.840 39.840 40.364 -0.524 RESID 115 (D): H 8.724 8.724 8.708 0.016 RESID 116 (G): N 107.280 107.280 108.994 -1.714 RESID 116 (G): C 174.130 174.130 175.791 -1.661 RESID 116 (G): CA 47.190 47.190 46.694 0.496 RESID 116 (G): H 8.370 8.370 7.852 0.518 RESID 117 (I): N 123.350 123.350 122.581 0.769 RESID 117 (I): HA 3.307 3.307 3.563 -0.256 RESID 117 (I): C 176.750 176.750 177.311 -0.561 RESID 117 (I): CA 66.168 66.168 65.521 0.647 RESID 117 (I): CB 37.760 37.760 37.893 -0.133 RESID 117 (I): H 8.573 8.573 8.064 0.509 RESID 118 (E): N 119.220 119.220 120.361 -1.141 RESID 118 (E): HA 4.003 4.003 3.824 0.179 RESID 118 (E): C 180.600 180.600 178.730 1.870 RESID 118 (E): CA 59.472 59.472 60.158 -0.686 RESID 118 (E): CB 29.310 29.310 29.495 -0.185 RESID 118 (E): H 7.998 7.998 8.011 -0.013 RESID 119 (K): N 118.270 118.270 118.975 -0.705 RESID 119 (K): HA 3.897 3.897 4.029 -0.132 RESID 119 (K): C 179.040 179.040 178.957 0.083 RESID 119 (K): CA 58.090 58.090 58.993 -0.903 RESID 119 (K): CB 31.340 31.340 32.296 -0.956 RESID 119 (K): H 7.846 7.846 7.436 0.410 RESID 120 (A): N 125.280 125.280 122.851 2.429 RESID 120 (A): HA 4.195 4.195 3.964 0.231 RESID 120 (A): C 180.230 180.230 179.467 0.763 RESID 120 (A): CA 55.040 55.040 55.069 -0.028 RESID 120 (A): CB 17.380 17.380 18.318 -0.938 RESID 120 (A): H 9.092 9.092 8.051 1.041 RESID 121 (G): N 104.130 104.130 107.009 -2.879 RESID 121 (G): C 174.930 174.930 176.448 -1.518 RESID 121 (G): CA 47.590 47.590 47.203 0.387 RESID 121 (G): H 8.606 8.606 8.568 0.038 RESID 122 (M): N 117.000 117.000 120.363 -3.363 RESID 122 (M): HA 4.183 4.183 4.249 -0.066 RESID 122 (M): C 178.500 178.500 178.435 0.065 RESID 122 (M): CA 57.470 57.470 57.122 0.348 RESID 122 (M): CB 32.200 32.200 31.760 0.440 RESID 122 (M): H 7.284 7.284 8.387 -1.103 RESID 123 (A): N 124.060 124.060 121.652 2.408 RESID 123 (A): HA 4.076 4.076 4.279 -0.203 RESID 123 (A): C 180.880 180.880 180.574 0.306 RESID 123 (A): CA 54.760 54.760 54.618 0.142 RESID 123 (A): CB 17.590 17.590 18.465 -0.875 RESID 123 (A): H 8.308 8.308 7.999 0.309 RESID 124 (L): N 117.060 117.060 120.646 -3.586 RESID 124 (L): HA 4.270 4.270 4.254 0.016 RESID 124 (L): C 179.170 179.170 179.141 0.029 RESID 124 (L): CA 57.840 57.840 58.013 -0.173 RESID 124 (L): CB 42.920 42.920 41.894 1.026 RESID 124 (L): H 8.871 8.871 8.733 0.138 RESID 125 (A): N 120.950 120.950 120.553 0.397 RESID 125 (A): HA 3.956 3.956 4.449 -0.493 RESID 125 (A): C 177.740 177.740 179.306 -1.566 RESID 125 (A): CA 55.220 55.220 54.738 0.482 RESID 125 (A): CB 19.180 19.180 18.446 0.734 RESID 125 (A): H 7.829 7.829 8.636 -0.807 RESID 126 (K): N 113.320 113.320 118.518 -5.198 RESID 126 (K): HA 3.798 3.798 4.005 -0.207 RESID 126 (K): C 176.550 176.550 178.268 -1.718 RESID 126 (K): CA 58.490 58.490 58.882 -0.392 RESID 126 (K): CB 32.620 32.620 32.403 0.217 RESID 126 (K): H 6.971 6.971 7.769 -0.798 RESID 127 (Y): N 113.850 113.850 116.421 -2.571 RESID 127 (Y): HA 4.067 4.067 4.236 -0.169 RESID 127 (Y): C 174.390 174.390 176.005 -1.615 RESID 127 (Y): CA 58.770 58.770 60.132 -1.362 RESID 127 (Y): CB 41.930 41.930 39.558 2.372 RESID 127 (Y): H 6.817 6.817 7.687 -0.870 RESID 128 (F): N 116.130 116.130 117.234 -1.104 RESID 128 (F): HA 4.907 4.907 4.973 -0.066 RESID 128 (F): C 172.450 172.450 173.803 -1.353 RESID 128 (F): CA 55.003 55.003 55.768 -0.765 RESID 128 (F): CB 38.550 38.550 39.396 -0.846 RESID 128 (F): H 8.688 8.688 8.382 0.306 RESID 129 (P): HA 4.680 4.680 4.655 0.025 RESID 129 (P): C 175.720 175.720 176.657 -0.937 RESID 129 (P): CA 63.382 63.382 62.543 0.839 RESID 129 (P): CB 31.810 31.810 32.361 -0.551 RESID 130 (W): N 123.170 123.170 127.559 -4.389 RESID 130 (W): HA 4.031 4.031 4.672 -0.641 RESID 130 (W): C 175.310 175.310 175.912 -0.602 RESID 130 (W): CA 59.510 59.510 58.591 0.919 RESID 130 (W): CB 29.300 29.300 30.354 -1.054 RESID 130 (W): H 7.910 7.910 8.559 -0.649 RESID 131 (K): N 127.060 127.060 125.871 1.189 RESID 131 (K): HA 4.260 4.260 4.460 -0.200 RESID 131 (K): C 174.450 174.450 176.202 -1.752 RESID 131 (K): CA 53.240 53.240 53.285 -0.045 RESID 131 (K): CB 35.250 35.250 34.362 0.888 RESID 131 (K): H 8.097 8.097 8.097 -0.000 RESID 132 (K): N 116.250 116.250 122.490 -6.240 RESID 132 (K): HA 3.398 3.398 3.564 -0.166 RESID 132 (K): C 176.550 176.550 176.158 0.392 RESID 132 (K): CA 58.140 58.140 58.394 -0.254 RESID 132 (K): CB 31.880 31.880 32.575 -0.695 RESID 132 (K): H 7.761 7.761 8.621 -0.860 RESID 133 (D): N 116.600 116.600 118.194 -1.594 RESID 133 (D): HA 4.351 4.351 4.641 -0.290 RESID 133 (D): C 175.320 175.320 175.727 -0.407 RESID 133 (D): CA 52.520 52.520 53.389 -0.869 RESID 133 (D): CB 38.720 38.720 39.885 -1.165 RESID 133 (D): H 7.633 7.633 7.755 -0.122 RESID 134 (D): N 119.140 119.140 120.449 -1.309 RESID 134 (D): HA 3.989 3.989 4.441 -0.452 RESID 134 (D): C 175.500 175.500 175.855 -0.355 RESID 134 (D): CA 56.410 56.410 55.241 1.169 RESID 134 (D): CB 42.740 42.740 41.661 1.079 RESID 134 (D): H 7.251 7.251 7.434 -0.183 RESID 135 (I): N 123.230 123.230 117.856 5.374 RESID 135 (I): HA 4.301 4.301 4.352 -0.051 RESID 135 (I): C 176.300 176.300 174.534 1.766 RESID 135 (I): CA 58.640 58.640 59.152 -0.512 RESID 135 (I): CB 40.800 40.800 40.361 0.439 RESID 135 (I): H 8.351 8.351 8.054 0.297 RESID 136 (D): N 131.670 131.670 128.397 3.273 RESID 136 (D): HA 5.640 5.640 4.656 0.984 RESID 136 (D): C 176.150 176.150 175.934 0.216 RESID 136 (D): CA 52.560 52.560 54.269 -1.709 RESID 136 (D): CB 38.180 38.180 40.761 -2.581 RESID 136 (D): H 9.036 9.036 8.690 0.346 RESID 137 (E): N 125.270 125.270 124.463 0.807 RESID 137 (E): HA 3.735 3.735 4.298 -0.563 RESID 137 (E): C 176.110 176.110 176.340 -0.230 RESID 137 (E): CA 59.490 59.490 57.108 2.382 RESID 137 (E): CB 32.880 32.880 30.790 2.090 RESID 137 (E): H 8.435 8.435 9.156 -0.721 RESID 138 (L): N 117.210 117.210 120.150 -2.940 RESID 138 (L): HA 4.960 4.960 4.750 0.210 RESID 138 (L): C 173.560 173.560 174.587 -1.027 RESID 138 (L): CA 50.310 50.310 51.559 -1.250 RESID 138 (L): CB 41.350 41.350 42.675 -1.325 RESID 138 (L): H 8.308 8.308 8.114 0.194 RESID 139 (P): HA 4.335 4.335 4.767 -0.432 RESID 139 (P): C 177.700 177.700 176.804 0.896 RESID 139 (P): CA 62.550 62.550 61.761 0.789 RESID 139 (P): CB 32.520 32.520 33.177 -0.657 RESID 140 (N): N 120.930 120.930 117.843 3.087 RESID 140 (N): HA 4.730 4.730 4.527 0.203 RESID 140 (N): C 174.460 174.460 175.397 -0.937 RESID 140 (N): CA 52.790 52.790 53.618 -0.828 RESID 140 (N): CB 38.520 38.520 38.017 0.504 RESID 140 (N): H 9.213 9.213 8.688 0.525 RESID 141 (T): N 107.730 107.730 111.300 -3.570 RESID 141 (T): HA 3.853 3.853 4.321 -0.468 RESID 141 (T): C 176.410 176.410 174.652 1.758 RESID 141 (T): CA 61.560 61.560 61.376 0.184 RESID 141 (T): CB 69.450 69.450 70.041 -0.591 RESID 141 (T): H 7.003 7.003 7.415 -0.412 RESID 142 (I): N 129.530 129.530 120.200 9.330 RESID 142 (I): HA 3.976 3.976 4.216 -0.240 RESID 142 (I): C 176.020 176.020 176.029 -0.009 RESID 142 (I): CA 62.150 62.150 60.574 1.576 RESID 142 (I): CB 37.890 37.890 39.279 -1.389 RESID 142 (I): H 9.030 9.030 8.090 0.940 RESID 143 (S): N 124.630 124.630 121.053 3.577 RESID 143 (S): HA 4.481 4.481 4.613 -0.132 RESID 143 (S): C 172.920 172.920 173.023 -0.103 RESID 143 (S): CA 57.120 57.120 57.328 -0.207 RESID 143 (S): CB 60.710 60.710 65.162 -4.452 RESID 143 (S): H 8.709 8.709 8.587 0.122 RESID 144 (K): N 126.170 126.170 126.626 -0.456 RESID 144 (K): HA 4.954 4.954 4.318 0.636 RESID 144 (K): C 175.910 175.910 175.553 0.357 RESID 144 (K): CA 54.580 54.580 55.529 -0.949 RESID 144 (K): CB 35.170 35.170 32.810 2.360 RESID 144 (K): H 8.043 8.043 8.458 -0.415 N HA C CA CB H RESID 4 (I): 11.235 -0.551 -0.358 0.707 -0.941 0.636 RESID 5 (E): 1.048 -0.010 -1.527 -1.451 -0.661 0.561 RESID 6 (E): -0.837 -0.353 0.093 0.073 0.356 0.280 RESID 7 (F): -5.702 0.010 -0.110 0.212 0.229 -0.674 RESID 8 (L): -2.204 0.364 1.194 -0.466 0.050 0.291 RESID 9 (T): -4.015 0.050 -0.795 -1.271 0.834 0.757 RESID 10 (A): -6.605 -0.077 1.334 0.575 -0.459 -0.042 RESID 11 (E): -0.635 -0.020 0.088 -0.332 -0.145 -0.385 RESID 12 (E): 3.240 -0.308 -0.999 0.332 1.147 -0.490 RESID 13 (E): -1.859 -0.447 -0.612 1.461 -0.440 0.758 RESID 14 (K): -2.247 -0.132 -1.147 -0.016 -0.282 -0.735 RESID 15 (A): -2.497 0.017 1.007 -0.371 -0.582 -0.100 RESID 16 (I): 0.778 -0.219 -0.977 0.762 -0.765 0.021 RESID 17 (V): 0.055 -0.034 0.562 0.447 -0.222 0.269 RESID 18 (D): 0.710 -0.144 0.043 0.020 -0.878 0.620 RESID 19 (A): 0.735 0.065 1.358 0.420 -0.753 0.253 RESID 20 (I): 3.597 -0.315 -0.916 1.486 0.203 0.263 RESID 21 (R): 0.916 -0.116 1.847 -0.377 -0.967 0.432 RESID 22 (D): 1.398 -0.350 1.836 1.061 -1.026 0.483 RESID 23 (A): 2.925 0.117 1.769 0.585 -0.107 0.815 RESID 24 (E): -1.377 -0.232 -1.084 0.580 -0.785 0.498 RESID 25 (K): -0.972 -0.344 -0.003 -0.694 -0.055 -0.136 RESID 26 (N): -0.956 -0.042 0.435 -0.415 -1.730 -0.299 RESID 27 (T): -0.167 0.355 -3.181 -2.990 -0.215 -0.328 RESID 28 (S): -3.371 -0.061 2.476 1.345 1.990 -1.018 RESID 29 (G): 2.614 ----- -1.908 -0.544 ----- 1.552 RESID 30 (E): -3.572 -0.019 -1.044 -0.603 2.719 -1.139 RESID 31 (I): -4.601 0.810 0.709 -0.931 4.000 0.188 RESID 32 (R): -4.257 0.180 -0.949 1.322 0.719 -0.223 RESID 33 (V): 5.056 0.212 0.146 -0.310 0.309 -0.095 RESID 34 (H): 0.016 0.312 -0.161 -0.004 3.468 -0.733 RESID 35 (L): -3.750 0.119 0.188 -1.760 -0.269 -0.281 RESID 36 (E): -8.758 0.016 -0.840 -0.963 -1.423 -0.428 RESID 37 (K): 0.498 -0.363 -1.138 2.438 -0.167 0.571 RESID 38 (T): -3.832 -0.134 -1.335 -1.195 -0.517 -0.275 RESID 39 (S): -5.176 -0.126 0.215 0.065 0.019 -0.558 RESID 40 (E): 1.797 -0.122 0.188 0.309 0.103 0.052 RESID 41 (I): -0.161 0.026 0.737 0.850 -0.799 0.131 RESID 42 (D): 0.856 -0.571 -0.050 1.330 1.511 -0.290 RESID 43 (V): -1.533 0.143 -1.873 -0.593 -0.683 -0.464 RESID 44 (F): 1.622 -0.088 0.585 0.568 -0.303 -0.212 RESID 45 (D): 0.628 -0.111 -0.018 -0.521 -2.345 -0.562 RESID 46 (R): -0.966 -0.099 -1.254 -2.144 -1.526 0.046 RESID 47 (A): -0.270 -0.724 -1.673 0.278 -0.354 -0.152 RESID 48 (M): -2.734 -0.828 0.128 -0.150 0.623 -0.384 RESID 49 (D): 1.663 0.011 0.376 -0.210 -0.686 -0.458 RESID 50 (V): 2.190 -0.414 -1.226 0.682 -1.160 0.181 RESID 51 (F): -0.685 -0.461 -0.077 0.466 0.152 0.178 RESID 52 (H): -2.187 -0.104 1.739 -0.349 -1.942 -0.772 RESID 53 (N): 7.509 -0.270 0.843 1.123 -0.478 0.718 RESID 54 (L): -0.620 -0.151 -0.607 -0.858 0.614 0.328 RESID 55 (K): 2.076 0.080 0.363 -0.368 -1.695 0.686 RESID 56 (M): -2.428 -0.378 -3.038 -2.152 -3.158 0.171 RESID 57 (D): -5.603 -0.286 -1.028 -2.492 -1.845 0.468 RESID 58 (N): 1.116 0.227 -0.164 -0.975 -0.675 -0.503 RESID 59 (T): -1.491 -0.453 1.291 0.011 -1.177 0.006 RESID 60 (K): 3.931 -0.219 1.644 0.834 0.001 1.170 RESID 61 (L): -2.451 0.072 -0.451 -1.435 -1.799 0.643 RESID 62 (Q): 2.436 -0.217 0.206 0.035 0.232 -0.611 RESID 63 (N): -0.792 -0.565 -1.095 -1.614 -4.429 0.358 RESID 64 (G): -2.438 ----- -0.489 -1.112 ----- 0.309 RESID 65 (V): -4.663 -0.074 -1.713 -0.585 1.062 -0.209 RESID 66 (L): -0.977 -0.248 0.138 -1.386 1.091 -0.272 RESID 67 (I): -1.676 -0.394 -1.792 0.819 -0.711 0.236 RESID 68 (Y): -0.790 -0.210 0.043 -1.000 1.488 0.509 RESID 69 (V): -1.838 -0.295 -1.316 0.287 -0.859 -0.597 RESID 70 (A): -0.103 -0.437 -0.240 -0.885 -1.604 -0.826 RESID 71 (V): 0.803 -0.692 1.718 1.436 1.003 0.038 RESID 72 (E): -2.069 -0.201 -0.388 0.766 -1.101 1.146 RESID 73 (D): -2.126 -0.153 -0.684 -0.178 0.011 -0.798 RESID 74 (K): -1.896 -0.520 -0.490 -0.395 -1.394 -0.260 RESID 75 (T): 3.082 -0.265 -0.842 0.552 -0.559 0.013 RESID 76 (F): -0.860 0.158 -0.239 -0.806 0.845 -0.362 RESID 77 (V): -1.408 -0.448 -1.150 -0.112 1.500 0.220 RESID 78 (I): 1.188 -0.498 -0.649 0.063 -1.576 -0.123 RESID 79 (Y): 3.715 -0.555 -0.533 0.140 -1.754 0.350 RESID 80 (G): 2.356 ----- -1.743 -0.910 ----- -0.021 RESID 81 (D): -4.630 -0.213 -0.143 -1.914 -1.413 -0.756 RESID 82 (K): -1.813 -0.136 -2.054 -0.388 1.166 0.310 RESID 83 (G): -1.644 ----- 0.306 -0.746 ----- 0.297 RESID 84 (I): -5.454 0.079 -0.597 -2.001 0.853 -0.446 RESID 85 (N): 0.946 -0.321 0.030 -0.348 -0.579 -0.523 RESID 86 (D): -2.371 -0.227 0.147 0.060 0.051 0.319 RESID 87 (V): -8.539 0.393 0.393 -1.938 0.953 -0.479 RESID 88 (V): 1.127 -0.454 1.582 1.503 -0.683 -0.787 RESID 89 (S): -0.636 -0.189 0.476 0.627 -1.495 -0.465 RESID 90 (D): -0.683 -0.042 -1.480 -0.184 0.127 -0.223 RESID 91 (D): -2.108 0.045 -0.633 -3.623 -0.449 -0.029 RESID 92 (F): 0.461 -0.474 0.368 0.978 1.353 -0.151 RESID 93 (W): -4.927 0.099 -1.644 -3.351 0.813 0.669 RESID 94 (D): 2.349 -0.243 0.250 0.842 -1.498 -0.529 RESID 95 (T): -3.783 0.047 1.076 -1.721 -0.253 0.366 RESID 96 (T): 4.838 -0.139 -1.224 1.541 -0.223 0.522 RESID 97 (R): -1.437 -0.295 -0.496 0.297 -0.403 0.679 RESID 98 (N): -2.175 -0.175 -0.934 0.247 0.126 -0.081 RESID 99 (A): -2.866 -0.055 0.307 -0.298 -0.324 -0.639 RESID 100 (I): -2.995 -0.354 0.361 -0.545 0.369 -0.259 RESID 101 (Q): -0.630 0.015 -0.396 -0.152 -0.089 0.107 RESID 102 (L): -2.321 -0.179 0.279 0.090 0.802 0.288 RESID 103 (Q): -4.367 0.326 0.653 -1.693 -0.851 -1.011 RESID 104 (F): 2.912 -0.267 2.345 -1.520 -2.224 0.418 RESID 105 (K): 0.422 0.136 -1.098 -0.275 -0.510 0.305 RESID 106 (Q): -1.824 0.253 -1.305 -2.083 0.632 -0.500 RESID 107 (G): 1.708 ----- -0.582 0.713 ----- -0.494 RESID 108 (N): -1.703 0.236 -0.034 -1.159 0.056 -0.112 RESID 109 (F): 0.388 0.616 -0.446 -1.216 0.023 0.518 RESID 110 (K): -0.821 -0.466 -1.188 0.088 -1.949 0.305 RESID 111 (Q): 0.247 -0.511 -1.013 -1.330 0.647 0.106 RESID 112 (G): -3.985 ----- -2.684 1.532 ----- -0.153 RESID 113 (L): -2.889 -0.165 -1.429 0.590 -0.104 -0.293 RESID 114 (V): -2.500 -0.239 -0.589 0.446 0.006 -0.266 RESID 115 (D): 0.730 -0.231 0.974 0.110 -0.524 0.016 RESID 116 (G): -1.714 ----- -1.661 0.496 ----- 0.518 RESID 117 (I): 0.769 -0.256 -0.561 0.647 -0.133 0.509 RESID 118 (E): -1.141 0.179 1.870 -0.686 -0.185 -0.013 RESID 119 (K): -0.705 -0.132 0.083 -0.903 -0.956 0.410 RESID 120 (A): 2.429 0.231 0.763 -0.028 -0.938 1.041 RESID 121 (G): -2.879 ----- -1.518 0.387 ----- 0.038 RESID 122 (M): -3.363 -0.066 0.065 0.348 0.440 -1.103 RESID 123 (A): 2.408 -0.203 0.306 0.142 -0.875 0.309 RESID 124 (L): -3.586 0.016 0.029 -0.173 1.026 0.138 RESID 125 (A): 0.397 -0.493 -1.566 0.482 0.734 -0.807 RESID 126 (K): -5.198 -0.207 -1.718 -0.392 0.217 -0.798 RESID 127 (Y): -2.571 -0.169 -1.615 -1.362 2.372 -0.870 RESID 128 (F): -1.104 -0.066 -1.353 -0.765 -0.846 0.306 RESID 129 (P): ----- 0.025 -0.937 0.839 -0.551 ----- RESID 130 (W): -4.389 -0.641 -0.602 0.919 -1.054 -0.649 RESID 131 (K): 1.189 -0.200 -1.752 -0.045 0.888 -0.000 RESID 132 (K): -6.240 -0.166 0.392 -0.254 -0.695 -0.860 RESID 133 (D): -1.594 -0.290 -0.407 -0.869 -1.165 -0.122 RESID 134 (D): -1.309 -0.452 -0.355 1.169 1.079 -0.183 RESID 135 (I): 5.374 -0.051 1.766 -0.512 0.439 0.297 RESID 136 (D): 3.273 0.984 0.216 -1.709 -2.581 0.346 RESID 137 (E): 0.807 -0.563 -0.230 2.382 2.090 -0.721 RESID 138 (L): -2.940 0.210 -1.027 -1.250 -1.325 0.194 RESID 139 (P): ----- -0.432 0.896 0.789 -0.657 ----- RESID 140 (N): 3.087 0.203 -0.937 -0.828 0.504 0.525 RESID 141 (T): -3.570 -0.468 1.758 0.184 -0.591 -0.412 RESID 142 (I): 9.330 -0.240 -0.009 1.576 -1.389 0.940 RESID 143 (S): 3.577 -0.132 -0.103 -0.207 -4.452 0.122 RESID 144 (K): -0.456 0.636 0.357 -0.949 2.360 -0.415 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 139 Average Difference: 0.716 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 150 Average Difference: 0.133 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 142 Average Difference: 0.268 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 142 Average Difference: 0.219 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 134 Average Difference: 0.245 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 139 Average Difference: 0.020 +/- 0.518 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.173 0.144 RESID 3 (K): C 176.840 176.840 178.167 -1.327 RESID 3 (K): CA 56.180 56.180 58.630 -2.450 RESID 3 (K): CB 33.030 33.030 32.332 0.698 RESID 4 (I): N 122.990 122.990 112.673 10.317 RESID 4 (I): HA 3.919 3.919 4.262 -0.343 RESID 4 (I): C 176.120 176.120 176.895 -0.775 RESID 4 (I): CA 61.530 61.530 62.301 -0.771 RESID 4 (I): CB 38.040 38.040 38.568 -0.528 RESID 4 (I): H 8.391 8.391 7.641 0.750 RESID 5 (E): N 123.430 123.430 120.642 2.788 RESID 5 (E): HA 4.116 4.116 4.104 0.012 RESID 5 (E): C 175.830 175.830 176.893 -1.063 RESID 5 (E): CA 56.900 56.900 58.576 -1.676 RESID 5 (E): CB 29.350 29.350 30.457 -1.107 RESID 5 (E): H 8.508 8.508 7.880 0.628 RESID 6 (E): N 119.490 119.490 117.956 1.534 RESID 6 (E): HA 4.128 4.128 4.523 -0.395 RESID 6 (E): C 176.270 176.270 175.462 0.808 RESID 6 (E): CA 55.700 55.700 55.329 0.371 RESID 6 (E): CB 30.190 30.190 31.798 -1.608 RESID 6 (E): H 7.843 7.843 7.605 0.238 RESID 7 (F): N 121.090 121.090 126.662 -5.572 RESID 7 (F): HA 4.284 4.284 4.450 -0.166 RESID 7 (F): C 174.810 174.810 174.673 0.137 RESID 7 (F): CA 59.660 59.660 59.339 0.321 RESID 7 (F): CB 39.990 39.990 39.933 0.057 RESID 7 (F): H 8.092 8.092 8.734 -0.642 RESID 8 (L): N 116.700 116.700 118.014 -1.314 RESID 8 (L): HA 4.792 4.792 4.858 -0.066 RESID 8 (L): C 176.940 176.940 176.321 0.619 RESID 8 (L): CA 52.730 52.730 52.528 0.202 RESID 8 (L): CB 45.650 45.650 45.911 -0.261 RESID 8 (L): H 7.721 7.721 7.581 0.140 RESID 9 (T): N 113.700 113.700 112.379 1.321 RESID 9 (T): HA 4.397 4.397 4.606 -0.209 RESID 9 (T): C 175.410 175.410 176.078 -0.668 RESID 9 (T): CA 60.650 60.650 60.598 0.052 RESID 9 (T): CB 70.800 70.800 71.459 -0.659 RESID 9 (T): H 9.224 9.224 8.519 0.705 RESID 10 (A): N 123.350 123.350 124.243 -0.893 RESID 10 (A): HA 4.036 4.036 3.983 0.053 RESID 10 (A): C 181.050 181.050 179.806 1.244 RESID 10 (A): CA 55.500 55.500 55.389 0.111 RESID 10 (A): CB 17.914 17.914 18.450 -0.536 RESID 10 (A): H 8.881 8.881 8.991 -0.110 RESID 11 (E): N 117.680 117.680 117.875 -0.195 RESID 11 (E): HA 3.949 3.949 3.977 -0.028 RESID 11 (E): C 179.500 179.500 179.251 0.249 RESID 11 (E): CA 59.490 59.490 59.715 -0.225 RESID 11 (E): CB 29.120 29.120 29.309 -0.189 RESID 11 (E): H 8.460 8.460 8.797 -0.337 RESID 12 (E): N 121.860 121.860 119.283 2.577 RESID 12 (E): HA 3.818 3.818 4.157 -0.339 RESID 12 (E): C 178.130 178.130 178.871 -0.741 RESID 12 (E): CA 59.210 59.210 58.680 0.530 RESID 12 (E): CB 30.800 30.800 29.834 0.966 RESID 12 (E): H 7.698 7.698 7.824 -0.126 RESID 13 (E): N 118.170 118.170 120.516 -2.346 RESID 13 (E): HA 3.640 3.640 3.983 -0.343 RESID 13 (E): C 178.070 178.070 178.653 -0.583 RESID 13 (E): CA 60.539 60.539 59.541 0.998 RESID 13 (E): CB 29.130 29.130 29.578 -0.448 RESID 13 (E): H 8.493 8.493 8.563 -0.070 RESID 14 (K): N 117.980 117.980 119.399 -1.419 RESID 14 (K): HA 3.887 3.887 3.976 -0.089 RESID 14 (K): C 177.420 177.420 178.688 -1.268 RESID 14 (K): CA 59.350 59.350 59.393 -0.043 RESID 14 (K): CB 32.200 32.200 32.430 -0.230 RESID 14 (K): H 7.650 7.650 8.237 -0.587 RESID 15 (A): N 119.210 119.210 120.915 -1.705 RESID 15 (A): HA 4.098 4.098 4.138 -0.040 RESID 15 (A): C 180.550 180.550 179.645 0.905 RESID 15 (A): CA 54.600 54.600 54.724 -0.124 RESID 15 (A): CB 17.790 17.790 18.321 -0.531 RESID 15 (A): H 7.362 7.362 7.482 -0.120 RESID 16 (I): N 119.990 119.990 119.730 0.260 RESID 16 (I): HA 3.493 3.493 3.715 -0.222 RESID 16 (I): C 176.510 176.510 177.463 -0.953 RESID 16 (I): CA 65.072 65.072 64.194 0.878 RESID 16 (I): CB 37.580 37.580 38.407 -0.827 RESID 16 (I): H 7.592 7.592 7.337 0.255 RESID 17 (V): N 121.520 121.520 120.365 1.155 RESID 17 (V): HA 3.504 3.504 3.626 -0.122 RESID 17 (V): C 178.620 178.620 178.329 0.291 RESID 17 (V): CA 67.324 67.324 66.536 0.788 RESID 17 (V): CB 31.350 31.350 31.393 -0.043 RESID 17 (V): H 8.155 8.155 8.614 -0.459 RESID 18 (D): N 120.000 120.000 120.446 -0.446 RESID 18 (D): HA 4.223 4.223 4.440 -0.217 RESID 18 (D): C 177.980 177.980 177.704 0.276 RESID 18 (D): CA 57.050 57.050 57.318 -0.268 RESID 18 (D): CB 39.410 39.410 40.947 -1.537 RESID 18 (D): H 8.605 8.605 7.728 0.877 RESID 19 (A): N 122.620 122.620 122.354 0.266 RESID 19 (A): HA 4.194 4.194 4.091 0.103 RESID 19 (A): C 180.720 180.720 179.920 0.800 RESID 19 (A): CA 54.970 54.970 54.801 0.169 RESID 19 (A): CB 17.850 17.850 18.433 -0.583 RESID 19 (A): H 7.702 7.702 7.386 0.316 RESID 20 (I): N 122.620 122.620 118.358 4.262 RESID 20 (I): HA 3.309 3.309 3.582 -0.273 RESID 20 (I): C 176.740 176.740 177.937 -1.197 RESID 20 (I): CA 66.830 66.830 65.389 1.441 RESID 20 (I): CB 38.140 38.140 37.666 0.474 RESID 20 (I): H 8.234 8.234 7.716 0.518 RESID 21 (R): N 119.660 119.660 117.772 1.888 RESID 21 (R): HA 3.899 3.899 4.298 -0.399 RESID 21 (R): C 179.540 179.540 178.146 1.394 RESID 21 (R): CA 58.990 58.990 59.586 -0.596 RESID 21 (R): CB 29.020 29.020 29.896 -0.876 RESID 21 (R): H 8.212 8.212 7.610 0.602 RESID 22 (D): N 118.640 118.640 116.964 1.676 RESID 22 (D): HA 4.239 4.239 4.522 -0.283 RESID 22 (D): C 179.190 179.190 176.945 2.245 RESID 22 (D): CA 57.270 57.270 55.217 2.053 RESID 22 (D): CB 39.770 39.770 41.036 -1.266 RESID 22 (D): H 8.137 8.137 7.510 0.627 RESID 23 (A): N 126.120 126.120 123.094 3.026 RESID 23 (A): HA 4.207 4.207 4.091 0.116 RESID 23 (A): C 181.060 181.060 179.514 1.546 RESID 23 (A): CA 55.430 55.430 54.642 0.789 RESID 23 (A): CB 18.690 18.690 19.522 -0.832 RESID 23 (A): H 8.500 8.500 7.671 0.829 RESID 24 (E): N 115.460 115.460 118.463 -3.003 RESID 24 (E): HA 4.213 4.213 4.059 0.154 RESID 24 (E): C 176.390 176.390 178.015 -1.625 RESID 24 (E): CA 58.180 58.180 59.054 -0.874 RESID 24 (E): CB 28.200 28.200 29.619 -1.419 RESID 24 (E): H 8.451 8.451 8.087 0.364 RESID 25 (K): N 115.790 115.790 114.860 0.930 RESID 25 (K): HA 3.739 3.739 4.013 -0.274 RESID 25 (K): C 176.020 176.020 176.349 -0.329 RESID 25 (K): CA 56.220 56.220 57.033 -0.813 RESID 25 (K): CB 32.070 32.070 32.055 0.015 RESID 25 (K): H 7.083 7.083 7.663 -0.580 RESID 26 (N): N 115.060 115.060 117.411 -2.351 RESID 26 (N): HA 4.749 4.749 4.719 0.030 RESID 26 (N): C 174.280 174.280 173.930 0.350 RESID 26 (N): CA 53.050 53.050 53.309 -0.259 RESID 26 (N): CB 40.410 40.410 41.746 -1.336 RESID 26 (N): H 7.931 7.931 8.125 -0.194 RESID 27 (T): N 113.430 113.430 112.163 1.267 RESID 27 (T): HA 5.507 5.507 5.016 0.491 RESID 27 (T): C 170.850 170.850 174.267 -3.417 RESID 27 (T): CA 57.130 57.130 60.628 -3.498 RESID 27 (T): CB 70.200 70.200 70.020 0.180 RESID 27 (T): H 7.619 7.619 7.707 -0.088 RESID 28 (S): N 119.450 119.450 122.851 -3.401 RESID 28 (S): HA 4.773 4.773 4.672 0.101 RESID 28 (S): C 176.330 176.330 174.226 2.104 RESID 28 (S): CA 58.913 58.913 57.627 1.286 RESID 28 (S): CB 64.360 64.360 62.214 2.146 RESID 28 (S): H 7.706 7.706 8.862 -1.156 RESID 29 (G): N 111.350 111.350 108.216 3.134 RESID 29 (G): C 171.210 171.210 173.196 -1.986 RESID 29 (G): CA 44.643 44.643 44.307 0.336 RESID 29 (G): H 9.011 9.011 7.577 1.434 RESID 30 (E): N 120.620 120.620 123.029 -2.409 RESID 30 (E): HA 4.867 4.867 4.857 0.010 RESID 30 (E): C 174.500 174.500 174.960 -0.460 RESID 30 (E): CA 54.320 54.320 54.860 -0.540 RESID 30 (E): CB 34.030 34.030 32.103 1.927 RESID 30 (E): H 6.897 6.897 8.713 -1.816 RESID 31 (I): N 121.650 121.650 125.042 -3.392 RESID 31 (I): HA 5.171 5.171 4.782 0.389 RESID 31 (I): C 175.550 175.550 174.468 1.082 RESID 31 (I): CA 59.740 59.740 60.335 -0.595 RESID 31 (I): CB 42.520 42.520 40.566 1.954 RESID 31 (I): H 8.546 8.546 8.784 -0.238 RESID 32 (R): N 121.690 121.690 124.654 -2.964 RESID 32 (R): HA 4.951 4.951 4.805 0.146 RESID 32 (R): C 173.740 173.740 173.761 -0.021 RESID 32 (R): CA 55.220 55.220 54.946 0.274 RESID 32 (R): CB 34.720 34.720 35.149 -0.429 RESID 32 (R): H 8.751 8.751 8.988 -0.237 RESID 33 (V): N 120.770 120.770 123.361 -2.591 RESID 33 (V): HA 4.972 4.972 4.497 0.475 RESID 33 (V): C 173.790 173.790 173.751 0.039 RESID 33 (V): CA 59.700 59.700 61.274 -1.574 RESID 33 (V): CB 34.820 34.820 34.394 0.426 RESID 33 (V): H 8.617 8.617 8.951 -0.334 RESID 34 (H): N 125.000 125.000 126.806 -1.806 RESID 34 (H): HA 5.743 5.743 5.258 0.485 RESID 34 (H): C 172.790 172.790 173.066 -0.276 RESID 34 (H): CA 54.370 54.370 54.239 0.131 RESID 34 (H): CB 36.840 36.840 32.518 4.322 RESID 34 (H): H 8.552 8.552 9.103 -0.551 RESID 35 (L): N 124.400 124.400 128.150 -3.750 RESID 35 (L): HA 4.800 4.800 4.825 -0.025 RESID 35 (L): C 174.490 174.490 174.219 0.271 RESID 35 (L): CA 52.190 52.190 53.852 -1.662 RESID 35 (L): CB 44.880 44.880 45.447 -0.567 RESID 35 (L): H 8.006 8.006 8.590 -0.584 RESID 36 (E): N 116.112 116.112 124.719 -8.607 RESID 36 (E): HA 4.573 4.573 4.552 0.021 RESID 36 (E): C 174.350 174.350 175.193 -0.843 RESID 36 (E): CA 54.130 54.130 55.229 -1.099 RESID 36 (E): CB 31.960 31.960 33.413 -1.453 RESID 36 (E): H 8.235 8.235 8.425 -0.190 RESID 37 (K): N 121.210 121.210 120.131 1.079 RESID 37 (K): HA 3.731 3.731 4.098 -0.367 RESID 37 (K): C 175.200 175.200 176.481 -1.281 RESID 37 (K): CA 61.410 61.410 59.511 1.899 RESID 37 (K): CB 33.090 33.090 33.017 0.073 RESID 37 (K): H 9.055 9.055 8.430 0.625 RESID 38 (T): N 107.310 107.310 110.466 -3.156 RESID 38 (T): HA 4.448 4.448 4.459 -0.011 RESID 38 (T): C 171.420 171.420 172.382 -0.962 RESID 38 (T): CA 59.530 59.530 60.669 -1.139 RESID 38 (T): CB 69.570 69.570 69.525 0.045 RESID 38 (T): H 7.480 7.480 7.996 -0.516 RESID 39 (S): N 116.050 116.050 117.760 -1.710 RESID 39 (S): HA 4.641 4.641 4.815 -0.174 RESID 39 (S): C 175.590 175.590 174.389 1.201 RESID 39 (S): CA 57.340 57.340 57.549 -0.209 RESID 39 (S): CB 64.560 64.560 65.739 -1.179 RESID 39 (S): H 8.177 8.177 8.392 -0.215 RESID 40 (E): N 124.630 124.630 120.948 3.682 RESID 40 (E): HA 4.118 4.118 4.435 -0.317 RESID 40 (E): C 176.520 176.520 176.565 -0.045 RESID 40 (E): CA 58.100 58.100 57.215 0.885 RESID 40 (E): CB 29.950 29.950 29.857 0.093 RESID 40 (E): H 8.905 8.905 8.745 0.160 RESID 41 (I): N 113.290 113.290 114.540 -1.250 RESID 41 (I): HA 4.460 4.460 4.349 0.111 RESID 41 (I): C 175.350 175.350 174.906 0.444 RESID 41 (I): CA 59.490 59.490 59.121 0.369 RESID 41 (I): CB 40.150 40.150 39.411 0.739 RESID 41 (I): H 7.446 7.446 7.353 0.093 RESID 42 (D): N 122.230 122.230 122.656 -0.426 RESID 42 (D): HA 4.280 4.280 4.811 -0.531 RESID 42 (D): C 177.430 177.430 176.900 0.530 RESID 42 (D): CA 55.360 55.360 54.082 1.278 RESID 42 (D): CB 42.690 42.690 41.119 1.571 RESID 42 (D): H 8.271 8.271 8.377 -0.106 RESID 43 (V): N 122.150 122.150 124.917 -2.767 RESID 43 (V): HA 3.569 3.569 3.489 0.080 RESID 43 (V): C 175.780 175.780 177.760 -1.980 RESID 43 (V): CA 65.420 65.420 66.095 -0.675 RESID 43 (V): CB 31.300 31.300 31.943 -0.643 RESID 43 (V): H 8.160 8.160 8.829 -0.669 RESID 44 (F): N 121.770 121.770 120.000 1.770 RESID 44 (F): HA 3.892 3.892 3.981 -0.089 RESID 44 (F): C 177.140 177.140 176.668 0.472 RESID 44 (F): CA 62.190 62.190 61.525 0.665 RESID 44 (F): CB 38.350 38.350 38.667 -0.317 RESID 44 (F): H 8.101 8.101 8.277 -0.175 RESID 45 (D): N 119.540 119.540 119.114 0.426 RESID 45 (D): HA 4.106 4.106 4.224 -0.118 RESID 45 (D): C 178.380 178.380 178.487 -0.107 RESID 45 (D): CA 57.010 57.010 57.316 -0.306 RESID 45 (D): CB 37.900 37.900 40.220 -2.320 RESID 45 (D): H 7.317 7.317 7.947 -0.630 RESID 46 (R): N 119.920 119.920 120.675 -0.755 RESID 46 (R): HA 3.733 3.733 3.936 -0.203 RESID 46 (R): C 176.750 176.750 177.985 -1.235 RESID 46 (R): CA 57.136 57.136 59.110 -1.974 RESID 46 (R): CB 28.590 28.590 30.236 -1.646 RESID 46 (R): H 8.246 8.246 8.238 0.008 RESID 47 (A): N 120.910 120.910 121.928 -1.018 RESID 47 (A): HA 3.048 3.048 3.614 -0.566 RESID 47 (A): C 177.810 177.810 178.749 -0.939 RESID 47 (A): CA 55.010 55.010 54.859 0.151 RESID 47 (A): CB 17.400 17.400 18.019 -0.619 RESID 47 (A): H 7.803 7.803 8.110 -0.307 RESID 48 (M): N 115.800 115.800 118.647 -2.847 RESID 48 (M): HA 2.568 2.568 3.686 -1.118 RESID 48 (M): C 177.790 177.790 177.655 0.135 RESID 48 (M): CA 58.910 58.910 59.233 -0.323 RESID 48 (M): CB 32.750 32.750 32.191 0.559 RESID 48 (M): H 7.148 7.148 7.551 -0.403 RESID 49 (D): N 121.130 121.130 120.093 1.037 RESID 49 (D): HA 4.326 4.326 4.243 0.083 RESID 49 (D): C 178.960 178.960 178.521 0.439 RESID 49 (D): CA 57.330 57.330 57.896 -0.566 RESID 49 (D): CB 40.180 40.180 40.904 -0.723 RESID 49 (D): H 7.656 7.656 7.949 -0.293 RESID 50 (V): N 122.030 122.030 119.812 2.218 RESID 50 (V): HA 3.150 3.150 3.532 -0.382 RESID 50 (V): C 176.610 176.610 177.770 -1.160 RESID 50 (V): CA 66.980 66.980 66.333 0.647 RESID 50 (V): CB 30.450 30.450 31.597 -1.147 RESID 50 (V): H 8.506 8.506 8.228 0.278 RESID 51 (F): N 120.010 120.010 120.496 -0.486 RESID 51 (F): HA 3.701 3.701 4.105 -0.404 RESID 51 (F): C 176.990 176.990 177.083 -0.093 RESID 51 (F): CA 61.610 61.610 61.674 -0.064 RESID 51 (F): CB 39.350 39.350 39.276 0.074 RESID 51 (F): H 8.236 8.236 8.166 0.070 RESID 52 (H): N 114.400 114.400 116.088 -1.688 RESID 52 (H): HA 4.322 4.322 4.292 0.030 RESID 52 (H): C 179.389 179.389 178.323 1.066 RESID 52 (H): CA 59.670 59.670 59.926 -0.256 RESID 52 (H): CB 28.380 28.380 30.043 -1.663 RESID 52 (H): H 7.595 7.595 8.399 -0.804 RESID 53 (N): N 125.300 125.300 119.642 5.658 RESID 53 (N): HA 4.346 4.346 4.544 -0.198 RESID 53 (N): C 177.560 177.560 177.014 0.546 RESID 53 (N): CA 56.260 56.260 55.366 0.894 RESID 53 (N): CB 38.020 38.020 38.360 -0.340 RESID 53 (N): H 9.216 9.216 8.495 0.721 RESID 54 (L): N 117.070 117.070 117.759 -0.689 RESID 54 (L): HA 4.114 4.114 4.229 -0.115 RESID 54 (L): C 175.780 175.780 175.796 -0.016 RESID 54 (L): CA 54.400 54.400 55.249 -0.849 RESID 54 (L): CB 42.810 42.810 42.144 0.666 RESID 54 (L): H 8.270 8.270 7.835 0.435 RESID 55 (K): N 116.580 116.580 114.878 1.702 RESID 55 (K): HA 3.954 3.954 3.761 0.193 RESID 55 (K): C 177.650 177.650 177.405 0.245 RESID 55 (K): CA 56.630 56.630 57.094 -0.464 RESID 55 (K): CB 28.110 28.110 29.605 -1.495 RESID 55 (K): H 7.953 7.953 7.429 0.524 RESID 56 (M): N 114.460 114.460 116.645 -2.185 RESID 56 (M): HA 3.624 3.624 3.978 -0.354 RESID 56 (M): C 174.010 174.010 176.929 -2.919 RESID 56 (M): CA 56.800 56.800 58.816 -2.017 RESID 56 (M): CB 28.620 28.620 31.789 -3.169 RESID 56 (M): H 7.496 7.496 7.152 0.344 RESID 57 (D): N 113.610 113.610 119.063 -5.453 RESID 57 (D): HA 4.490 4.490 4.567 -0.077 RESID 57 (D): C 176.060 176.060 177.696 -1.636 RESID 57 (D): CA 53.030 53.030 56.299 -3.269 RESID 57 (D): CB 38.940 38.940 40.154 -1.214 RESID 57 (D): H 8.921 8.921 8.181 0.740 RESID 58 (N): N 119.880 119.880 118.538 1.342 RESID 58 (N): HA 4.885 4.885 4.630 0.255 RESID 58 (N): C 174.060 174.060 174.315 -0.255 RESID 58 (N): CA 52.190 52.190 53.325 -1.135 RESID 58 (N): CB 37.230 37.230 37.910 -0.680 RESID 58 (N): H 7.070 7.070 7.535 -0.465 RESID 59 (T): N 108.570 108.570 117.117 -8.547 RESID 59 (T): HA 4.449 4.449 4.557 -0.108 RESID 59 (T): C 175.810 175.810 174.821 0.989 RESID 59 (T): CA 59.600 59.600 60.817 -1.217 RESID 59 (T): CB 70.900 70.900 71.080 -0.180 RESID 59 (T): H 7.636 7.636 7.927 -0.291 RESID 60 (K): N 126.400 126.400 128.891 -2.491 RESID 60 (K): HA 3.923 3.923 3.995 -0.072 RESID 60 (K): C 179.030 179.030 177.149 1.881 RESID 60 (K): CA 59.600 59.600 59.313 0.287 RESID 60 (K): CB 32.480 32.480 32.061 0.419 RESID 60 (K): H 10.322 10.322 8.804 1.518 RESID 61 (L): N 114.780 114.780 116.577 -1.797 RESID 61 (L): HA 4.430 4.430 4.374 0.056 RESID 61 (L): C 175.660 175.660 176.069 -0.409 RESID 61 (L): CA 52.830 52.830 54.375 -1.545 RESID 61 (L): CB 40.470 40.470 41.502 -1.032 RESID 61 (L): H 8.555 8.555 7.782 0.773 RESID 62 (Q): N 116.490 116.490 114.384 2.106 RESID 62 (Q): HA 3.715 3.715 4.015 -0.300 RESID 62 (Q): C 175.060 175.060 174.336 0.724 RESID 62 (Q): CA 56.440 56.440 56.466 -0.026 RESID 62 (Q): CB 26.480 26.480 26.511 -0.031 RESID 62 (Q): H 7.526 7.526 7.813 -0.287 RESID 63 (N): N 114.760 114.760 114.610 0.150 RESID 63 (N): HA 4.352 4.352 4.863 -0.511 RESID 63 (N): C 173.790 173.790 175.125 -1.335 RESID 63 (N): CA 50.680 50.680 51.946 -1.266 RESID 63 (N): CB 35.110 35.110 38.717 -3.607 RESID 63 (N): H 8.243 8.243 8.190 0.053 RESID 64 (G): N 105.820 105.820 108.149 -2.329 RESID 64 (G): C 172.650 172.650 172.729 -0.079 RESID 64 (G): CA 44.136 44.136 44.586 -0.450 RESID 64 (G): H 8.618 8.618 7.656 0.962 RESID 65 (V): N 120.490 120.490 125.586 -5.096 RESID 65 (V): HA 4.814 4.814 5.216 -0.402 RESID 65 (V): C 172.610 172.610 174.326 -1.716 RESID 65 (V): CA 60.890 60.890 61.078 -0.188 RESID 65 (V): CB 35.570 35.570 34.980 0.591 RESID 65 (V): H 9.053 9.053 9.301 -0.248 RESID 66 (L): N 127.740 127.740 128.497 -0.757 RESID 66 (L): HA 5.097 5.097 5.525 -0.428 RESID 66 (L): C 175.120 175.120 175.047 0.073 RESID 66 (L): CA 51.870 51.870 53.128 -1.258 RESID 66 (L): CB 47.520 47.520 46.663 0.857 RESID 66 (L): H 9.245 9.245 9.413 -0.168 RESID 67 (I): N 126.030 126.030 127.096 -1.066 RESID 67 (I): HA 4.484 4.484 4.834 -0.350 RESID 67 (I): C 173.290 173.290 175.235 -1.945 RESID 67 (I): CA 61.090 61.090 60.337 0.753 RESID 67 (I): CB 37.480 37.480 37.822 -0.342 RESID 67 (I): H 8.974 8.974 9.015 -0.041 RESID 68 (Y): N 129.400 129.400 130.329 -0.929 RESID 68 (Y): HA 4.887 4.887 5.078 -0.191 RESID 68 (Y): C 174.140 174.140 174.185 -0.045 RESID 68 (Y): CA 56.990 56.990 57.878 -0.888 RESID 68 (Y): CB 40.790 40.790 38.862 1.927 RESID 68 (Y): H 8.999 8.999 8.842 0.157 RESID 69 (V): N 126.790 126.790 128.987 -2.197 RESID 69 (V): HA 4.401 4.401 4.622 -0.221 RESID 69 (V): C 172.350 172.350 173.668 -1.318 RESID 69 (V): CA 60.810 60.810 60.467 0.343 RESID 69 (V): CB 34.360 34.360 34.794 -0.434 RESID 69 (V): H 8.378 8.378 8.897 -0.519 RESID 70 (A): N 129.770 129.770 129.103 0.667 RESID 70 (A): HA 4.592 4.592 5.165 -0.573 RESID 70 (A): C 177.620 177.620 177.839 -0.219 RESID 70 (A): CA 49.210 49.210 49.733 -0.524 RESID 70 (A): CB 17.470 17.470 20.013 -2.543 RESID 70 (A): H 8.078 8.078 8.911 -0.833 RESID 71 (V): N 120.880 120.880 120.084 0.796 RESID 71 (V): HA 2.847 2.847 3.675 -0.828 RESID 71 (V): C 178.310 178.310 176.738 1.572 RESID 71 (V): CA 66.030 66.030 64.594 1.436 RESID 71 (V): CB 32.110 32.110 31.559 0.551 RESID 71 (V): H 8.597 8.597 8.678 -0.081 RESID 72 (E): N 119.350 119.350 120.928 -1.578 RESID 72 (E): HA 3.955 3.955 4.242 -0.287 RESID 72 (E): C 177.650 177.650 177.793 -0.143 RESID 72 (E): CA 59.260 59.260 58.461 0.799 RESID 72 (E): CB 28.940 28.940 29.732 -0.792 RESID 72 (E): H 9.107 9.107 8.020 1.087 RESID 73 (D): N 115.250 115.250 117.772 -2.522 RESID 73 (D): HA 4.544 4.544 4.775 -0.231 RESID 73 (D): C 175.460 175.460 175.907 -0.447 RESID 73 (D): CA 54.030 54.030 53.868 0.162 RESID 73 (D): CB 41.350 41.350 41.444 -0.094 RESID 73 (D): H 7.039 7.039 8.123 -1.084 RESID 74 (K): N 115.850 115.850 118.809 -2.959 RESID 74 (K): HA 3.502 3.502 4.021 -0.519 RESID 74 (K): C 174.920 174.920 175.434 -0.514 RESID 74 (K): CA 57.180 57.180 57.457 -0.277 RESID 74 (K): CB 29.100 29.100 30.497 -1.397 RESID 74 (K): H 8.012 8.012 8.150 -0.138 RESID 75 (T): N 111.710 111.710 110.091 1.619 RESID 75 (T): HA 4.725 4.725 4.834 -0.109 RESID 75 (T): C 172.150 172.150 172.824 -0.674 RESID 75 (T): CA 60.740 60.740 59.576 1.164 RESID 75 (T): CB 70.900 70.900 71.250 -0.350 RESID 75 (T): H 7.763 7.763 7.696 0.067 RESID 76 (F): N 117.220 117.220 118.744 -1.524 RESID 76 (F): HA 5.968 5.968 5.518 0.450 RESID 76 (F): C 173.250 173.250 173.571 -0.321 RESID 76 (F): CA 54.920 54.920 55.352 -0.432 RESID 76 (F): CB 42.780 42.780 41.281 1.499 RESID 76 (F): H 7.992 7.992 7.659 0.333 RESID 77 (V): N 120.030 120.030 122.938 -2.908 RESID 77 (V): HA 4.015 4.015 4.482 -0.467 RESID 77 (V): C 173.310 173.310 174.493 -1.183 RESID 77 (V): CA 60.840 60.840 60.996 -0.156 RESID 77 (V): CB 37.410 37.410 35.592 1.818 RESID 77 (V): H 9.447 9.447 9.237 0.210 RESID 78 (I): N 125.240 125.240 124.366 0.874 RESID 78 (I): HA 4.433 4.433 5.109 -0.676 RESID 78 (I): C 174.090 174.090 175.225 -1.135 RESID 78 (I): CA 60.081 60.081 60.190 -0.109 RESID 78 (I): CB 38.340 38.340 40.445 -2.105 RESID 78 (I): H 8.155 8.155 8.399 -0.244 RESID 79 (Y): N 130.130 130.130 128.372 1.758 RESID 79 (Y): HA 4.422 4.422 4.849 -0.427 RESID 79 (Y): C 172.740 172.740 173.414 -0.674 RESID 79 (Y): CA 57.390 57.390 57.029 0.361 RESID 79 (Y): CB 40.820 40.820 42.837 -2.017 RESID 79 (Y): H 9.328 9.328 9.366 -0.038 RESID 80 (G): N 114.140 114.140 112.403 1.737 RESID 80 (G): C 171.090 171.090 172.624 -1.534 RESID 80 (G): CA 42.860 42.860 43.293 -0.433 RESID 80 (G): H 7.837 7.837 7.545 0.292 RESID 81 (D): N 115.660 115.660 122.940 -7.280 RESID 81 (D): HA 4.248 4.248 4.483 -0.235 RESID 81 (D): C 176.980 176.980 177.929 -0.949 RESID 81 (D): CA 51.950 51.950 53.500 -1.550 RESID 81 (D): CB 41.260 41.260 42.932 -1.672 RESID 81 (D): H 7.633 7.633 8.580 -0.947 RESID 82 (K): N 120.470 120.470 123.141 -2.671 RESID 82 (K): HA 3.764 3.764 3.942 -0.178 RESID 82 (K): C 176.350 176.350 178.790 -2.440 RESID 82 (K): CA 59.290 59.290 59.602 -0.312 RESID 82 (K): CB 33.720 33.720 32.496 1.224 RESID 82 (K): H 9.212 9.212 8.553 0.659 RESID 83 (G): N 105.260 105.260 106.716 -1.456 RESID 83 (G): C 176.540 176.540 176.009 0.531 RESID 83 (G): CA 46.260 46.260 46.810 -0.550 RESID 83 (G): H 8.367 8.367 8.241 0.126 RESID 84 (I): N 117.510 117.510 122.367 -4.857 RESID 84 (I): HA 3.644 3.644 3.797 -0.153 RESID 84 (I): C 177.010 177.010 177.110 -0.100 RESID 84 (I): CA 63.636 63.636 64.707 -1.071 RESID 84 (I): CB 38.820 38.820 38.210 0.610 RESID 84 (I): H 7.040 7.040 7.665 -0.625 RESID 85 (N): N 117.400 117.400 118.226 -0.826 RESID 85 (N): HA 4.115 4.115 4.290 -0.175 RESID 85 (N): C 176.600 176.600 176.763 -0.163 RESID 85 (N): CA 55.840 55.840 56.207 -0.367 RESID 85 (N): CB 37.720 37.720 38.418 -0.698 RESID 85 (N): H 7.351 7.351 7.956 -0.605 RESID 86 (D): N 115.890 115.890 118.716 -2.826 RESID 86 (D): HA 4.391 4.391 4.595 -0.204 RESID 86 (D): C 177.240 177.240 177.781 -0.541 RESID 86 (D): CA 56.260 56.260 56.238 0.022 RESID 86 (D): CB 41.200 41.200 41.165 0.035 RESID 86 (D): H 8.377 8.377 8.201 0.176 RESID 87 (V): N 109.640 109.640 113.312 -3.672 RESID 87 (V): HA 4.473 4.473 4.302 0.171 RESID 87 (V): C 175.780 175.780 176.058 -0.278 RESID 87 (V): CA 61.320 61.320 62.721 -1.401 RESID 87 (V): CB 34.170 34.170 33.411 0.759 RESID 87 (V): H 7.196 7.196 7.584 -0.388 RESID 88 (V): N 113.200 113.200 114.585 -1.385 RESID 88 (V): HA 3.789 3.789 4.155 -0.366 RESID 88 (V): C 175.760 175.760 174.655 1.105 RESID 88 (V): CA 60.640 60.640 59.906 0.734 RESID 88 (V): CB 32.970 32.970 33.849 -0.879 RESID 88 (V): H 6.921 6.921 7.726 -0.805 RESID 89 (S): N 114.460 114.460 116.283 -1.823 RESID 89 (S): HA 4.546 4.546 4.823 -0.277 RESID 89 (S): C 175.720 175.720 175.437 0.283 RESID 89 (S): CA 57.330 57.330 56.217 1.113 RESID 89 (S): CB 64.500 64.500 65.843 -1.343 RESID 89 (S): H 7.738 7.738 8.281 -0.543 RESID 90 (D): N 120.250 120.250 122.344 -2.094 RESID 90 (D): HA 4.361 4.361 4.385 -0.024 RESID 90 (D): C 176.630 176.630 177.778 -1.148 RESID 90 (D): CA 57.050 57.050 57.058 -0.008 RESID 90 (D): CB 40.540 40.540 40.483 0.057 RESID 90 (D): H 8.687 8.687 8.874 -0.187 RESID 91 (D): N 116.800 116.800 117.709 -0.909 RESID 91 (D): HA 4.605 4.605 4.542 0.063 RESID 91 (D): C 177.610 177.610 177.508 0.102 RESID 91 (D): CA 52.890 52.890 55.342 -2.452 RESID 91 (D): CB 40.230 40.230 40.518 -0.288 RESID 91 (D): H 8.250 8.250 8.638 -0.388 RESID 92 (F): N 122.130 122.130 120.088 2.042 RESID 92 (F): HA 3.857 3.857 4.510 -0.653 RESID 92 (F): C 177.040 177.040 176.459 0.581 RESID 92 (F): CA 61.910 61.910 60.120 1.790 RESID 92 (F): CB 40.696 40.696 39.752 0.944 RESID 92 (F): H 7.564 7.564 7.914 -0.350 RESID 93 (W): N 113.980 113.980 118.819 -4.839 RESID 93 (W): HA 4.726 4.726 4.654 0.072 RESID 93 (W): C 176.420 176.420 177.770 -1.350 RESID 93 (W): CA 56.020 56.020 59.120 -3.100 RESID 93 (W): CB 29.990 29.990 29.579 0.411 RESID 93 (W): H 8.532 8.532 7.523 1.009 RESID 94 (D): N 122.120 122.120 120.347 1.773 RESID 94 (D): HA 4.228 4.228 4.404 -0.176 RESID 94 (D): C 178.550 178.550 177.909 0.641 RESID 94 (D): CA 59.120 59.120 58.185 0.935 RESID 94 (D): CB 39.140 39.140 40.693 -1.553 RESID 94 (D): H 7.904 7.904 8.434 -0.530 RESID 95 (T): N 111.200 111.200 111.373 -0.173 RESID 95 (T): HA 4.004 4.004 3.927 0.077 RESID 95 (T): C 177.630 177.630 176.657 0.973 RESID 95 (T): CA 65.560 65.560 66.065 -0.505 RESID 95 (T): CB 68.230 68.230 68.418 -0.188 RESID 95 (T): H 8.559 8.559 8.203 0.356 RESID 96 (T): N 123.230 123.230 118.717 4.513 RESID 96 (T): HA 3.725 3.725 3.834 -0.109 RESID 96 (T): C 175.410 175.410 176.572 -1.162 RESID 96 (T): CA 68.286 68.286 66.710 1.576 RESID 96 (T): CB 68.200 68.200 68.445 -0.245 RESID 96 (T): H 7.991 7.991 7.739 0.252 RESID 97 (R): N 119.960 119.960 121.126 -1.166 RESID 97 (R): HA 3.829 3.829 4.069 -0.240 RESID 97 (R): C 178.320 178.320 178.857 -0.537 RESID 97 (R): CA 60.390 60.390 60.004 0.386 RESID 97 (R): CB 29.870 29.870 30.262 -0.391 RESID 97 (R): H 8.825 8.825 8.071 0.754 RESID 98 (N): N 115.680 115.680 118.312 -2.632 RESID 98 (N): HA 4.390 4.390 4.476 -0.086 RESID 98 (N): C 176.620 176.620 177.538 -0.918 RESID 98 (N): CA 56.050 56.050 56.123 -0.073 RESID 98 (N): CB 38.220 38.220 37.995 0.225 RESID 98 (N): H 8.508 8.508 8.454 0.054 RESID 99 (A): N 120.830 120.830 123.643 -2.813 RESID 99 (A): HA 4.020 4.020 3.963 0.057 RESID 99 (A): C 179.800 179.800 179.574 0.226 RESID 99 (A): CA 54.770 54.770 55.280 -0.510 RESID 99 (A): CB 18.110 18.110 18.544 -0.433 RESID 99 (A): H 7.447 7.447 7.972 -0.525 RESID 100 (I): N 116.240 116.240 118.971 -2.731 RESID 100 (I): HA 3.203 3.203 3.672 -0.469 RESID 100 (I): C 178.050 178.050 177.838 0.212 RESID 100 (I): CA 64.550 64.550 65.162 -0.612 RESID 100 (I): CB 37.640 37.640 37.528 0.112 RESID 100 (I): H 7.339 7.339 7.507 -0.168 RESID 101 (Q): N 118.750 118.750 119.629 -0.879 RESID 101 (Q): HA 3.917 3.917 3.717 0.200 RESID 101 (Q): C 177.870 177.870 178.674 -0.804 RESID 101 (Q): CA 59.200 59.200 59.272 -0.072 RESID 101 (Q): CB 28.860 28.860 28.968 -0.108 RESID 101 (Q): H 8.359 8.359 8.187 0.172 RESID 102 (L): N 117.790 117.790 120.023 -2.233 RESID 102 (L): HA 3.951 3.951 3.982 -0.031 RESID 102 (L): C 179.550 179.550 179.349 0.201 RESID 102 (L): CA 58.190 58.190 57.831 0.359 RESID 102 (L): CB 42.320 42.320 41.920 0.400 RESID 102 (L): H 8.119 8.119 8.349 -0.230 RESID 103 (Q): N 113.650 113.650 118.080 -4.430 RESID 103 (Q): HA 4.426 4.426 4.134 0.292 RESID 103 (Q): C 179.680 179.680 178.518 1.162 RESID 103 (Q): CA 56.550 56.550 58.095 -1.545 RESID 103 (Q): CB 27.480 27.480 28.565 -1.085 RESID 103 (Q): H 6.636 6.636 7.661 -1.025 RESID 104 (F): N 123.740 123.740 120.727 3.013 RESID 104 (F): HA 3.895 3.895 4.355 -0.460 RESID 104 (F): C 180.130 180.130 177.768 2.362 RESID 104 (F): CA 59.760 59.760 61.726 -1.966 RESID 104 (F): CB 36.620 36.620 39.117 -2.497 RESID 104 (F): H 9.161 9.161 8.668 0.493 RESID 105 (K): N 119.280 119.280 118.336 0.944 RESID 105 (K): HA 4.126 4.126 4.053 0.073 RESID 105 (K): C 177.290 177.290 178.264 -0.974 RESID 105 (K): CA 58.913 58.913 58.993 -0.080 RESID 105 (K): CB 31.920 31.920 32.411 -0.491 RESID 105 (K): H 8.519 8.519 8.158 0.361 RESID 106 (Q): N 114.530 114.530 115.652 -1.122 RESID 106 (Q): HA 4.415 4.415 4.205 0.210 RESID 106 (Q): C 175.450 175.450 177.010 -1.560 RESID 106 (Q): CA 54.850 54.850 57.209 -2.359 RESID 106 (Q): CB 30.010 30.010 29.680 0.330 RESID 106 (Q): H 6.934 6.934 7.636 -0.702 RESID 107 (G): N 106.800 106.800 105.567 1.233 RESID 107 (G): C 173.140 173.140 173.707 -0.567 RESID 107 (G): CA 44.930 44.930 44.195 0.735 RESID 107 (G): H 7.722 7.722 8.091 -0.369 RESID 108 (N): N 120.230 120.230 121.360 -1.130 RESID 108 (N): HA 4.827 4.827 4.611 0.216 RESID 108 (N): C 174.820 174.820 175.246 -0.426 RESID 108 (N): CA 50.520 50.520 51.074 -0.554 RESID 108 (N): CB 37.090 37.090 37.321 -0.231 RESID 108 (N): H 7.654 7.654 7.741 -0.087 RESID 109 (F): N 122.130 122.130 121.154 0.976 RESID 109 (F): HA 4.038 4.038 3.534 0.504 RESID 109 (F): C 177.270 177.270 177.565 -0.295 RESID 109 (F): CA 60.670 60.670 60.770 -0.100 RESID 109 (F): CB 38.220 38.220 38.020 0.200 RESID 109 (F): H 7.231 7.231 6.761 0.470 RESID 110 (K): N 118.670 118.670 119.668 -0.998 RESID 110 (K): HA 3.610 3.610 3.816 -0.206 RESID 110 (K): C 177.680 177.680 178.467 -0.787 RESID 110 (K): CA 60.050 60.050 60.236 -0.186 RESID 110 (K): CB 29.680 29.680 31.855 -2.175 RESID 110 (K): H 8.727 8.727 8.447 0.280 RESID 111 (Q): N 117.980 117.980 117.736 0.244 RESID 111 (Q): HA 3.491 3.491 4.064 -0.573 RESID 111 (Q): C 177.640 177.640 178.747 -1.107 RESID 111 (Q): CA 57.530 57.530 58.458 -0.928 RESID 111 (Q): CB 28.460 28.460 28.552 -0.092 RESID 111 (Q): H 8.442 8.442 7.747 0.695 RESID 112 (G): N 103.740 103.740 108.433 -4.693 RESID 112 (G): C 173.970 173.970 176.030 -2.060 RESID 112 (G): CA 48.730 48.730 46.855 1.875 RESID 112 (G): H 8.196 8.196 8.091 0.105 RESID 113 (L): N 119.640 119.640 122.976 -3.336 RESID 113 (L): HA 3.868 3.868 4.098 -0.230 RESID 113 (L): C 177.480 177.480 178.716 -1.236 RESID 113 (L): CA 58.150 58.150 57.806 0.344 RESID 113 (L): CB 41.920 41.920 42.120 -0.200 RESID 113 (L): H 7.614 7.614 8.144 -0.530 RESID 114 (V): N 118.510 118.510 119.725 -1.215 RESID 114 (V): HA 3.269 3.269 3.574 -0.305 RESID 114 (V): C 177.330 177.330 177.183 0.147 RESID 114 (V): CA 67.787 67.787 66.662 1.125 RESID 114 (V): CB 31.600 31.600 31.919 -0.319 RESID 114 (V): H 8.284 8.284 8.372 -0.088 RESID 115 (D): N 119.440 119.440 119.643 -0.203 RESID 115 (D): HA 4.261 4.261 4.440 -0.179 RESID 115 (D): C 179.840 179.840 178.442 1.398 RESID 115 (D): CA 56.950 56.950 57.531 -0.581 RESID 115 (D): CB 39.840 39.840 40.766 -0.926 RESID 115 (D): H 8.724 8.724 8.186 0.538 RESID 116 (G): N 107.280 107.280 108.304 -1.024 RESID 116 (G): C 174.130 174.130 176.371 -2.241 RESID 116 (G): CA 47.190 47.190 47.145 0.045 RESID 116 (G): H 8.370 8.370 7.960 0.410 RESID 117 (I): N 123.350 123.350 122.362 0.988 RESID 117 (I): HA 3.307 3.307 3.607 -0.300 RESID 117 (I): C 176.750 176.750 177.299 -0.549 RESID 117 (I): CA 66.168 66.168 65.468 0.700 RESID 117 (I): CB 37.760 37.760 37.886 -0.126 RESID 117 (I): H 8.573 8.573 8.272 0.301 RESID 118 (E): N 119.220 119.220 121.016 -1.796 RESID 118 (E): HA 4.003 4.003 3.815 0.188 RESID 118 (E): C 180.600 180.600 178.876 1.724 RESID 118 (E): CA 59.472 59.472 60.095 -0.623 RESID 118 (E): CB 29.310 29.310 29.532 -0.222 RESID 118 (E): H 7.998 7.998 8.185 -0.187 RESID 119 (K): N 118.270 118.270 118.715 -0.445 RESID 119 (K): HA 3.897 3.897 4.014 -0.117 RESID 119 (K): C 179.040 179.040 178.892 0.148 RESID 119 (K): CA 58.090 58.090 59.065 -0.974 RESID 119 (K): CB 31.340 31.340 32.286 -0.946 RESID 119 (K): H 7.846 7.846 8.143 -0.297 RESID 120 (A): N 125.280 125.280 122.573 2.707 RESID 120 (A): HA 4.195 4.195 3.943 0.252 RESID 120 (A): C 180.230 180.230 179.454 0.776 RESID 120 (A): CA 55.040 55.040 55.027 0.013 RESID 120 (A): CB 17.380 17.380 18.260 -0.880 RESID 120 (A): H 9.092 9.092 7.966 1.126 RESID 121 (G): N 104.130 104.130 106.808 -2.678 RESID 121 (G): C 174.930 174.930 176.449 -1.519 RESID 121 (G): CA 47.590 47.590 47.156 0.435 RESID 121 (G): H 8.606 8.606 8.551 0.055 RESID 122 (M): N 117.000 117.000 120.519 -3.519 RESID 122 (M): HA 4.183 4.183 4.236 -0.053 RESID 122 (M): C 178.500 178.500 178.214 0.286 RESID 122 (M): CA 57.470 57.470 57.143 0.327 RESID 122 (M): CB 32.200 32.200 31.699 0.501 RESID 122 (M): H 7.284 7.284 8.090 -0.806 RESID 123 (A): N 124.060 124.060 120.829 3.231 RESID 123 (A): HA 4.076 4.076 4.320 -0.244 RESID 123 (A): C 180.880 180.880 180.633 0.247 RESID 123 (A): CA 54.760 54.760 54.519 0.241 RESID 123 (A): CB 17.590 17.590 18.762 -1.172 RESID 123 (A): H 8.308 8.308 8.068 0.240 RESID 124 (L): N 117.060 117.060 120.489 -3.429 RESID 124 (L): HA 4.270 4.270 4.227 0.043 RESID 124 (L): C 179.170 179.170 178.989 0.181 RESID 124 (L): CA 57.840 57.840 57.865 -0.025 RESID 124 (L): CB 42.920 42.920 41.877 1.043 RESID 124 (L): H 8.871 8.871 8.769 0.102 RESID 125 (A): N 120.950 120.950 120.350 0.600 RESID 125 (A): HA 3.956 3.956 4.477 -0.521 RESID 125 (A): C 177.740 177.740 179.058 -1.318 RESID 125 (A): CA 55.220 55.220 54.441 0.779 RESID 125 (A): CB 19.180 19.180 18.379 0.801 RESID 125 (A): H 7.829 7.829 8.515 -0.686 RESID 126 (K): N 113.320 113.320 118.147 -4.827 RESID 126 (K): HA 3.798 3.798 4.090 -0.292 RESID 126 (K): C 176.550 176.550 177.711 -1.161 RESID 126 (K): CA 58.490 58.490 58.531 -0.041 RESID 126 (K): CB 32.620 32.620 32.749 -0.129 RESID 126 (K): H 6.971 6.971 7.787 -0.816 RESID 127 (Y): N 113.850 113.850 115.961 -2.111 RESID 127 (Y): HA 4.067 4.067 4.167 -0.100 RESID 127 (Y): C 174.390 174.390 175.592 -1.202 RESID 127 (Y): CA 58.770 58.770 59.601 -0.831 RESID 127 (Y): CB 41.930 41.930 39.672 2.258 RESID 127 (Y): H 6.817 6.817 7.676 -0.859 RESID 128 (F): N 116.130 116.130 117.173 -1.043 RESID 128 (F): HA 4.907 4.907 5.058 -0.151 RESID 128 (F): C 172.450 172.450 173.381 -0.931 RESID 128 (F): CA 55.003 55.003 54.617 0.386 RESID 128 (F): CB 38.550 38.550 39.911 -1.361 RESID 128 (F): H 8.688 8.688 8.577 0.111 RESID 129 (P): HA 4.680 4.680 4.657 0.023 RESID 129 (P): C 175.720 175.720 176.670 -0.950 RESID 129 (P): CA 63.382 63.382 62.607 0.775 RESID 129 (P): CB 31.810 31.810 32.439 -0.629 RESID 130 (W): N 123.170 123.170 125.814 -2.644 RESID 130 (W): HA 4.031 4.031 4.558 -0.527 RESID 130 (W): C 175.310 175.310 175.941 -0.631 RESID 130 (W): CA 59.510 59.510 58.317 1.193 RESID 130 (W): CB 29.300 29.300 30.377 -1.077 RESID 130 (W): H 7.910 7.910 8.548 -0.638 RESID 131 (K): N 127.060 127.060 124.671 2.389 RESID 131 (K): HA 4.260 4.260 4.329 -0.069 RESID 131 (K): C 174.450 174.450 175.544 -1.094 RESID 131 (K): CA 53.240 53.240 54.335 -1.095 RESID 131 (K): CB 35.250 35.250 35.620 -0.370 RESID 131 (K): H 8.097 8.097 7.036 1.061 RESID 132 (K): N 116.250 116.250 121.224 -4.974 RESID 132 (K): HA 3.398 3.398 3.573 -0.175 RESID 132 (K): C 176.550 176.550 176.164 0.386 RESID 132 (K): CA 58.140 58.140 57.952 0.188 RESID 132 (K): CB 31.880 31.880 32.363 -0.483 RESID 132 (K): H 7.761 7.761 8.331 -0.570 RESID 133 (D): N 116.600 116.600 117.743 -1.143 RESID 133 (D): HA 4.351 4.351 4.689 -0.338 RESID 133 (D): C 175.320 175.320 175.637 -0.317 RESID 133 (D): CA 52.520 52.520 53.304 -0.784 RESID 133 (D): CB 38.720 38.720 40.177 -1.457 RESID 133 (D): H 7.633 7.633 7.718 -0.085 RESID 134 (D): N 119.140 119.140 120.835 -1.695 RESID 134 (D): HA 3.989 3.989 4.433 -0.444 RESID 134 (D): C 175.500 175.500 176.296 -0.796 RESID 134 (D): CA 56.410 56.410 54.294 2.116 RESID 134 (D): CB 42.740 42.740 42.169 0.571 RESID 134 (D): H 7.251 7.251 7.285 -0.034 RESID 135 (I): N 123.230 123.230 118.509 4.721 RESID 135 (I): HA 4.301 4.301 4.413 -0.112 RESID 135 (I): C 176.300 176.300 174.816 1.484 RESID 135 (I): CA 58.640 58.640 59.875 -1.235 RESID 135 (I): CB 40.800 40.800 40.506 0.294 RESID 135 (I): H 8.351 8.351 8.202 0.149 RESID 136 (D): N 131.670 131.670 127.742 3.928 RESID 136 (D): HA 5.640 5.640 4.898 0.742 RESID 136 (D): C 176.150 176.150 175.853 0.297 RESID 136 (D): CA 52.560 52.560 53.518 -0.958 RESID 136 (D): CB 38.180 38.180 40.720 -2.540 RESID 136 (D): H 9.036 9.036 8.575 0.461 RESID 137 (E): N 125.270 125.270 122.353 2.917 RESID 137 (E): HA 3.735 3.735 4.386 -0.651 RESID 137 (E): C 176.110 176.110 176.240 -0.130 RESID 137 (E): CA 59.490 59.490 56.819 2.671 RESID 137 (E): CB 32.880 32.880 30.469 2.411 RESID 137 (E): H 8.435 8.435 9.351 -0.916 RESID 138 (L): N 117.210 117.210 121.431 -4.221 RESID 138 (L): HA 4.960 4.960 4.637 0.323 RESID 138 (L): C 173.560 173.560 174.880 -1.320 RESID 138 (L): CA 50.310 50.310 52.209 -1.899 RESID 138 (L): CB 41.350 41.350 42.639 -1.289 RESID 138 (L): H 8.308 8.308 8.140 0.168 RESID 139 (P): HA 4.335 4.335 4.621 -0.286 RESID 139 (P): C 177.700 177.700 176.114 1.586 RESID 139 (P): CA 62.550 62.550 62.032 0.518 RESID 139 (P): CB 32.520 32.520 33.151 -0.631 RESID 140 (N): N 120.930 120.930 116.813 4.117 RESID 140 (N): HA 4.730 4.730 4.583 0.147 RESID 140 (N): C 174.460 174.460 174.970 -0.510 RESID 140 (N): CA 52.790 52.790 53.608 -0.818 RESID 140 (N): CB 38.520 38.520 38.395 0.126 RESID 140 (N): H 9.213 9.213 8.635 0.578 RESID 141 (T): N 107.730 107.730 110.422 -2.692 RESID 141 (T): HA 3.853 3.853 4.238 -0.385 RESID 141 (T): C 176.410 176.410 174.104 2.306 RESID 141 (T): CA 61.560 61.560 60.953 0.607 RESID 141 (T): CB 69.450 69.450 70.299 -0.849 RESID 141 (T): H 7.003 7.003 7.423 -0.420 RESID 142 (I): N 129.530 129.530 121.506 8.024 RESID 142 (I): HA 3.976 3.976 4.203 -0.227 RESID 142 (I): C 176.020 176.020 175.864 0.156 RESID 142 (I): CA 62.150 62.150 59.797 2.353 RESID 142 (I): CB 37.890 37.890 36.843 1.047 RESID 142 (I): H 9.030 9.030 8.409 0.621 RESID 143 (S): N 124.630 124.630 124.140 0.490 RESID 143 (S): HA 4.481 4.481 4.481 0.000 RESID 143 (S): C 172.920 172.920 173.394 -0.474 RESID 143 (S): CA 57.120 57.120 58.491 -1.371 RESID 143 (S): CB 60.710 60.710 64.087 -3.377 RESID 143 (S): H 8.709 8.709 8.724 -0.015 RESID 144 (K): N 126.170 126.170 122.935 3.235 RESID 144 (K): HA 4.954 4.954 4.824 0.130 RESID 144 (K): C 175.910 175.910 176.565 -0.655 RESID 144 (K): CA 54.580 54.580 54.952 -0.372 RESID 144 (K): CB 35.170 35.170 35.821 -0.651 RESID 144 (K): H 8.043 8.043 8.290 -0.247 N HA C CA CB H RESID 4 (I): 10.317 -0.343 -0.775 -0.771 -0.528 0.750 RESID 5 (E): 2.788 0.012 -1.063 -1.676 -1.107 0.628 RESID 6 (E): 1.534 -0.395 0.808 0.371 -1.608 0.238 RESID 7 (F): -5.572 -0.166 0.137 0.321 0.057 -0.642 RESID 8 (L): -1.314 -0.066 0.619 0.202 -0.261 0.140 RESID 9 (T): 1.321 -0.209 -0.668 0.052 -0.659 0.705 RESID 10 (A): -0.893 0.053 1.244 0.111 -0.536 -0.110 RESID 11 (E): -0.195 -0.028 0.249 -0.225 -0.189 -0.337 RESID 12 (E): 2.577 -0.339 -0.741 0.530 0.966 -0.126 RESID 13 (E): -2.346 -0.343 -0.583 0.998 -0.448 -0.070 RESID 14 (K): -1.419 -0.089 -1.268 -0.043 -0.230 -0.587 RESID 15 (A): -1.705 -0.040 0.905 -0.124 -0.531 -0.120 RESID 16 (I): 0.260 -0.222 -0.953 0.878 -0.827 0.255 RESID 17 (V): 1.155 -0.122 0.291 0.788 -0.043 -0.459 RESID 18 (D): -0.446 -0.217 0.276 -0.268 -1.537 0.877 RESID 19 (A): 0.266 0.103 0.800 0.169 -0.583 0.316 RESID 20 (I): 4.262 -0.273 -1.197 1.441 0.474 0.518 RESID 21 (R): 1.888 -0.399 1.394 -0.596 -0.876 0.602 RESID 22 (D): 1.676 -0.283 2.245 2.053 -1.266 0.627 RESID 23 (A): 3.026 0.116 1.546 0.789 -0.832 0.829 RESID 24 (E): -3.003 0.154 -1.625 -0.874 -1.419 0.364 RESID 25 (K): 0.930 -0.274 -0.329 -0.813 0.015 -0.580 RESID 26 (N): -2.351 0.030 0.350 -0.259 -1.336 -0.194 RESID 27 (T): 1.267 0.491 -3.417 -3.498 0.180 -0.088 RESID 28 (S): -3.401 0.101 2.104 1.286 2.146 -1.156 RESID 29 (G): 3.134 ----- -1.986 0.336 ----- 1.434 RESID 30 (E): -2.409 0.010 -0.460 -0.540 1.927 -1.816 RESID 31 (I): -3.392 0.389 1.082 -0.595 1.954 -0.238 RESID 32 (R): -2.964 0.146 -0.021 0.274 -0.429 -0.237 RESID 33 (V): -2.591 0.475 0.039 -1.574 0.426 -0.334 RESID 34 (H): -1.806 0.485 -0.276 0.131 4.322 -0.551 RESID 35 (L): -3.750 -0.025 0.271 -1.662 -0.567 -0.584 RESID 36 (E): -8.607 0.021 -0.843 -1.099 -1.453 -0.190 RESID 37 (K): 1.079 -0.367 -1.281 1.899 0.073 0.625 RESID 38 (T): -3.156 -0.011 -0.962 -1.139 0.045 -0.516 RESID 39 (S): -1.710 -0.174 1.201 -0.209 -1.179 -0.215 RESID 40 (E): 3.682 -0.317 -0.045 0.885 0.093 0.160 RESID 41 (I): -1.250 0.111 0.444 0.369 0.739 0.093 RESID 42 (D): -0.426 -0.531 0.530 1.278 1.571 -0.106 RESID 43 (V): -2.767 0.080 -1.980 -0.675 -0.643 -0.669 RESID 44 (F): 1.770 -0.089 0.472 0.665 -0.317 -0.175 RESID 45 (D): 0.426 -0.118 -0.107 -0.306 -2.320 -0.630 RESID 46 (R): -0.755 -0.203 -1.235 -1.974 -1.646 0.008 RESID 47 (A): -1.018 -0.566 -0.939 0.151 -0.619 -0.307 RESID 48 (M): -2.847 -1.118 0.135 -0.323 0.559 -0.403 RESID 49 (D): 1.037 0.083 0.439 -0.566 -0.723 -0.293 RESID 50 (V): 2.218 -0.382 -1.160 0.647 -1.147 0.278 RESID 51 (F): -0.486 -0.404 -0.093 -0.064 0.074 0.070 RESID 52 (H): -1.688 0.030 1.066 -0.256 -1.663 -0.804 RESID 53 (N): 5.658 -0.198 0.546 0.894 -0.340 0.721 RESID 54 (L): -0.689 -0.115 -0.016 -0.849 0.666 0.435 RESID 55 (K): 1.702 0.193 0.245 -0.464 -1.495 0.524 RESID 56 (M): -2.185 -0.354 -2.919 -2.017 -3.169 0.344 RESID 57 (D): -5.453 -0.077 -1.636 -3.269 -1.214 0.740 RESID 58 (N): 1.342 0.255 -0.255 -1.135 -0.680 -0.465 RESID 59 (T): -8.547 -0.108 0.989 -1.217 -0.180 -0.291 RESID 60 (K): -2.491 -0.072 1.881 0.287 0.419 1.518 RESID 61 (L): -1.797 0.056 -0.409 -1.545 -1.032 0.773 RESID 62 (Q): 2.106 -0.300 0.724 -0.026 -0.031 -0.287 RESID 63 (N): 0.150 -0.511 -1.335 -1.266 -3.607 0.053 RESID 64 (G): -2.329 ----- -0.079 -0.450 ----- 0.962 RESID 65 (V): -5.096 -0.402 -1.716 -0.188 0.591 -0.248 RESID 66 (L): -0.757 -0.428 0.073 -1.258 0.857 -0.168 RESID 67 (I): -1.066 -0.350 -1.945 0.753 -0.342 -0.041 RESID 68 (Y): -0.929 -0.191 -0.045 -0.888 1.927 0.157 RESID 69 (V): -2.197 -0.221 -1.318 0.343 -0.434 -0.519 RESID 70 (A): 0.667 -0.573 -0.219 -0.524 -2.543 -0.833 RESID 71 (V): 0.796 -0.828 1.572 1.436 0.551 -0.081 RESID 72 (E): -1.578 -0.287 -0.143 0.799 -0.792 1.087 RESID 73 (D): -2.522 -0.231 -0.447 0.162 -0.094 -1.084 RESID 74 (K): -2.959 -0.519 -0.514 -0.277 -1.397 -0.138 RESID 75 (T): 1.619 -0.109 -0.674 1.164 -0.350 0.067 RESID 76 (F): -1.524 0.450 -0.321 -0.432 1.499 0.333 RESID 77 (V): -2.908 -0.467 -1.183 -0.156 1.818 0.210 RESID 78 (I): 0.874 -0.676 -1.135 -0.109 -2.105 -0.244 RESID 79 (Y): 1.758 -0.427 -0.674 0.361 -2.017 -0.038 RESID 80 (G): 1.737 ----- -1.534 -0.433 ----- 0.292 RESID 81 (D): -7.280 -0.235 -0.949 -1.550 -1.672 -0.947 RESID 82 (K): -2.671 -0.178 -2.440 -0.312 1.224 0.659 RESID 83 (G): -1.456 ----- 0.531 -0.550 ----- 0.126 RESID 84 (I): -4.857 -0.153 -0.100 -1.071 0.610 -0.625 RESID 85 (N): -0.826 -0.175 -0.163 -0.367 -0.698 -0.605 RESID 86 (D): -2.826 -0.204 -0.541 0.022 0.035 0.176 RESID 87 (V): -3.672 0.171 -0.278 -1.401 0.759 -0.388 RESID 88 (V): -1.385 -0.366 1.105 0.734 -0.879 -0.805 RESID 89 (S): -1.823 -0.277 0.283 1.113 -1.343 -0.543 RESID 90 (D): -2.094 -0.024 -1.148 -0.008 0.057 -0.187 RESID 91 (D): -0.909 0.063 0.102 -2.452 -0.288 -0.388 RESID 92 (F): 2.042 -0.653 0.581 1.790 0.944 -0.350 RESID 93 (W): -4.839 0.072 -1.350 -3.100 0.411 1.009 RESID 94 (D): 1.773 -0.176 0.641 0.935 -1.553 -0.530 RESID 95 (T): -0.173 0.077 0.973 -0.505 -0.188 0.356 RESID 96 (T): 4.513 -0.109 -1.162 1.576 -0.245 0.252 RESID 97 (R): -1.166 -0.240 -0.537 0.386 -0.391 0.754 RESID 98 (N): -2.632 -0.086 -0.918 -0.073 0.225 0.054 RESID 99 (A): -2.813 0.057 0.226 -0.510 -0.433 -0.525 RESID 100 (I): -2.731 -0.469 0.212 -0.612 0.112 -0.168 RESID 101 (Q): -0.879 0.200 -0.804 -0.072 -0.108 0.172 RESID 102 (L): -2.233 -0.031 0.201 0.359 0.400 -0.230 RESID 103 (Q): -4.430 0.292 1.162 -1.545 -1.085 -1.025 RESID 104 (F): 3.013 -0.460 2.362 -1.966 -2.497 0.493 RESID 105 (K): 0.944 0.073 -0.974 -0.080 -0.491 0.361 RESID 106 (Q): -1.122 0.210 -1.560 -2.359 0.330 -0.702 RESID 107 (G): 1.233 ----- -0.567 0.735 ----- -0.369 RESID 108 (N): -1.130 0.216 -0.426 -0.554 -0.231 -0.087 RESID 109 (F): 0.976 0.504 -0.295 -0.100 0.200 0.470 RESID 110 (K): -0.998 -0.206 -0.787 -0.186 -2.175 0.280 RESID 111 (Q): 0.244 -0.573 -1.107 -0.928 -0.092 0.695 RESID 112 (G): -4.693 ----- -2.060 1.875 ----- 0.105 RESID 113 (L): -3.336 -0.230 -1.236 0.344 -0.200 -0.530 RESID 114 (V): -1.215 -0.305 0.147 1.125 -0.319 -0.088 RESID 115 (D): -0.203 -0.179 1.398 -0.581 -0.926 0.538 RESID 116 (G): -1.024 ----- -2.241 0.045 ----- 0.410 RESID 117 (I): 0.988 -0.300 -0.549 0.700 -0.126 0.301 RESID 118 (E): -1.796 0.188 1.724 -0.623 -0.222 -0.187 RESID 119 (K): -0.445 -0.117 0.148 -0.974 -0.946 -0.297 RESID 120 (A): 2.707 0.252 0.776 0.013 -0.880 1.126 RESID 121 (G): -2.678 ----- -1.519 0.435 ----- 0.055 RESID 122 (M): -3.519 -0.053 0.286 0.327 0.501 -0.806 RESID 123 (A): 3.231 -0.244 0.247 0.241 -1.172 0.240 RESID 124 (L): -3.429 0.043 0.181 -0.025 1.043 0.102 RESID 125 (A): 0.600 -0.521 -1.318 0.779 0.801 -0.686 RESID 126 (K): -4.827 -0.292 -1.161 -0.041 -0.129 -0.816 RESID 127 (Y): -2.111 -0.100 -1.202 -0.831 2.258 -0.859 RESID 128 (F): -1.043 -0.151 -0.931 0.386 -1.361 0.111 RESID 129 (P): ----- 0.023 -0.950 0.775 -0.629 ----- RESID 130 (W): -2.644 -0.527 -0.631 1.193 -1.077 -0.638 RESID 131 (K): 2.389 -0.069 -1.094 -1.095 -0.370 1.061 RESID 132 (K): -4.974 -0.175 0.386 0.188 -0.483 -0.570 RESID 133 (D): -1.143 -0.338 -0.317 -0.784 -1.457 -0.085 RESID 134 (D): -1.695 -0.444 -0.796 2.116 0.571 -0.034 RESID 135 (I): 4.721 -0.112 1.484 -1.235 0.294 0.149 RESID 136 (D): 3.928 0.742 0.297 -0.958 -2.540 0.461 RESID 137 (E): 2.917 -0.651 -0.130 2.671 2.411 -0.916 RESID 138 (L): -4.221 0.323 -1.320 -1.899 -1.289 0.168 RESID 139 (P): ----- -0.286 1.586 0.518 -0.631 ----- RESID 140 (N): 4.117 0.147 -0.510 -0.818 0.126 0.578 RESID 141 (T): -2.692 -0.385 2.306 0.607 -0.849 -0.420 RESID 142 (I): 8.024 -0.227 0.156 2.353 1.047 0.621 RESID 143 (S): 0.490 0.000 -0.474 -1.371 -3.377 -0.015 RESID 144 (K): 3.235 0.130 -0.655 -0.372 -0.651 -0.247 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 139 Average Difference: 0.682 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 150 Average Difference: 0.140 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 142 Average Difference: 0.246 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 142 Average Difference: 0.168 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 134 Average Difference: 0.331 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 139 Average Difference: 0.022 +/- 0.560 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.045 0.272 RESID 3 (K): C 176.840 176.840 177.963 -1.123 RESID 3 (K): CA 56.180 56.180 58.910 -2.730 RESID 3 (K): CB 33.030 33.030 32.286 0.744 RESID 4 (I): N 122.990 122.990 112.436 10.554 RESID 4 (I): HA 3.919 3.919 3.974 -0.055 RESID 4 (I): C 176.120 176.120 177.055 -0.935 RESID 4 (I): CA 61.530 61.530 62.065 -0.535 RESID 4 (I): CB 38.040 38.040 38.026 0.014 RESID 4 (I): H 8.391 8.391 7.291 1.100 RESID 5 (E): N 123.430 123.430 120.032 3.398 RESID 5 (E): HA 4.116 4.116 4.094 0.022 RESID 5 (E): C 175.830 175.830 176.887 -1.057 RESID 5 (E): CA 56.900 56.900 58.187 -1.287 RESID 5 (E): CB 29.350 29.350 30.500 -1.150 RESID 5 (E): H 8.508 8.508 7.953 0.555 RESID 6 (E): N 119.490 119.490 115.452 4.038 RESID 6 (E): HA 4.128 4.128 4.369 -0.241 RESID 6 (E): C 176.270 176.270 175.217 1.053 RESID 6 (E): CA 55.700 55.700 55.613 0.087 RESID 6 (E): CB 30.190 30.190 31.755 -1.565 RESID 6 (E): H 7.843 7.843 7.401 0.442 RESID 7 (F): N 121.090 121.090 121.257 -0.167 RESID 7 (F): HA 4.284 4.284 4.614 -0.330 RESID 7 (F): C 174.810 174.810 175.960 -1.150 RESID 7 (F): CA 59.660 59.660 59.770 -0.110 RESID 7 (F): CB 39.990 39.990 39.839 0.151 RESID 7 (F): H 8.092 8.092 8.742 -0.650 RESID 8 (L): N 116.700 116.700 117.499 -0.799 RESID 8 (L): HA 4.792 4.792 4.901 -0.109 RESID 8 (L): C 176.940 176.940 176.277 0.663 RESID 8 (L): CA 52.730 52.730 52.826 -0.096 RESID 8 (L): CB 45.650 45.650 45.778 -0.127 RESID 8 (L): H 7.721 7.721 7.815 -0.094 RESID 9 (T): N 113.700 113.700 116.465 -2.765 RESID 9 (T): HA 4.397 4.397 4.351 0.046 RESID 9 (T): C 175.410 175.410 175.987 -0.577 RESID 9 (T): CA 60.650 60.650 62.653 -2.003 RESID 9 (T): CB 70.800 70.800 70.061 0.739 RESID 9 (T): H 9.224 9.224 8.246 0.978 RESID 10 (A): N 123.350 123.350 128.156 -4.806 RESID 10 (A): HA 4.036 4.036 3.974 0.062 RESID 10 (A): C 181.050 181.050 179.782 1.268 RESID 10 (A): CA 55.500 55.500 55.489 0.011 RESID 10 (A): CB 17.914 17.914 18.292 -0.378 RESID 10 (A): H 8.881 8.881 9.133 -0.252 RESID 11 (E): N 117.680 117.680 116.966 0.714 RESID 11 (E): HA 3.949 3.949 4.076 -0.127 RESID 11 (E): C 179.500 179.500 179.234 0.266 RESID 11 (E): CA 59.490 59.490 59.218 0.273 RESID 11 (E): CB 29.120 29.120 29.260 -0.140 RESID 11 (E): H 8.460 8.460 8.961 -0.501 RESID 12 (E): N 121.860 121.860 120.098 1.762 RESID 12 (E): HA 3.818 3.818 4.210 -0.392 RESID 12 (E): C 178.130 178.130 178.784 -0.654 RESID 12 (E): CA 59.210 59.210 58.870 0.341 RESID 12 (E): CB 30.800 30.800 30.012 0.788 RESID 12 (E): H 7.698 7.698 8.163 -0.465 RESID 13 (E): N 118.170 118.170 120.334 -2.164 RESID 13 (E): HA 3.640 3.640 3.972 -0.332 RESID 13 (E): C 178.070 178.070 178.658 -0.588 RESID 13 (E): CA 60.539 60.539 59.521 1.018 RESID 13 (E): CB 29.130 29.130 29.570 -0.440 RESID 13 (E): H 8.493 8.493 8.508 -0.015 RESID 14 (K): N 117.980 117.980 119.549 -1.569 RESID 14 (K): HA 3.887 3.887 3.986 -0.099 RESID 14 (K): C 177.420 177.420 178.318 -0.898 RESID 14 (K): CA 59.350 59.350 59.674 -0.324 RESID 14 (K): CB 32.200 32.200 32.412 -0.212 RESID 14 (K): H 7.650 7.650 8.213 -0.563 RESID 15 (A): N 119.210 119.210 121.226 -2.016 RESID 15 (A): HA 4.098 4.098 4.109 -0.011 RESID 15 (A): C 180.550 180.550 179.796 0.754 RESID 15 (A): CA 54.600 54.600 54.729 -0.129 RESID 15 (A): CB 17.790 17.790 18.438 -0.648 RESID 15 (A): H 7.362 7.362 7.533 -0.171 RESID 16 (I): N 119.990 119.990 119.455 0.535 RESID 16 (I): HA 3.493 3.493 3.700 -0.207 RESID 16 (I): C 176.510 176.510 177.551 -1.041 RESID 16 (I): CA 65.072 65.072 64.124 0.949 RESID 16 (I): CB 37.580 37.580 38.397 -0.817 RESID 16 (I): H 7.592 7.592 7.462 0.130 RESID 17 (V): N 121.520 121.520 121.516 0.004 RESID 17 (V): HA 3.504 3.504 3.536 -0.032 RESID 17 (V): C 178.620 178.620 178.076 0.544 RESID 17 (V): CA 67.324 67.324 66.927 0.397 RESID 17 (V): CB 31.350 31.350 31.622 -0.272 RESID 17 (V): H 8.155 8.155 8.505 -0.350 RESID 18 (D): N 120.000 120.000 119.055 0.945 RESID 18 (D): HA 4.223 4.223 4.352 -0.129 RESID 18 (D): C 177.980 177.980 177.813 0.167 RESID 18 (D): CA 57.050 57.050 57.043 0.007 RESID 18 (D): CB 39.410 39.410 40.239 -0.828 RESID 18 (D): H 8.605 8.605 8.225 0.380 RESID 19 (A): N 122.620 122.620 122.148 0.472 RESID 19 (A): HA 4.194 4.194 4.124 0.070 RESID 19 (A): C 180.720 180.720 179.483 1.237 RESID 19 (A): CA 54.970 54.970 54.627 0.343 RESID 19 (A): CB 17.850 17.850 18.541 -0.691 RESID 19 (A): H 7.702 7.702 7.341 0.361 RESID 20 (I): N 122.620 122.620 119.495 3.125 RESID 20 (I): HA 3.309 3.309 3.554 -0.245 RESID 20 (I): C 176.740 176.740 177.864 -1.124 RESID 20 (I): CA 66.830 66.830 65.703 1.127 RESID 20 (I): CB 38.140 38.140 37.835 0.305 RESID 20 (I): H 8.234 8.234 7.778 0.456 RESID 21 (R): N 119.660 119.660 118.748 0.912 RESID 21 (R): HA 3.899 3.899 3.990 -0.091 RESID 21 (R): C 179.540 179.540 178.549 0.991 RESID 21 (R): CA 58.990 58.990 59.514 -0.524 RESID 21 (R): CB 29.020 29.020 29.959 -0.939 RESID 21 (R): H 8.212 8.212 7.635 0.577 RESID 22 (D): N 118.640 118.640 118.427 0.213 RESID 22 (D): HA 4.239 4.239 4.508 -0.269 RESID 22 (D): C 179.190 179.190 177.009 2.181 RESID 22 (D): CA 57.270 57.270 56.261 1.009 RESID 22 (D): CB 39.770 39.770 40.543 -0.773 RESID 22 (D): H 8.137 8.137 7.798 0.339 RESID 23 (A): N 126.120 126.120 122.361 3.759 RESID 23 (A): HA 4.207 4.207 4.198 0.009 RESID 23 (A): C 181.060 181.060 179.738 1.322 RESID 23 (A): CA 55.430 55.430 54.194 1.236 RESID 23 (A): CB 18.690 18.690 19.331 -0.641 RESID 23 (A): H 8.500 8.500 7.584 0.916 RESID 24 (E): N 115.460 115.460 118.303 -2.843 RESID 24 (E): HA 4.213 4.213 4.267 -0.054 RESID 24 (E): C 176.390 176.390 177.868 -1.478 RESID 24 (E): CA 58.180 58.180 58.537 -0.357 RESID 24 (E): CB 28.200 28.200 29.206 -1.006 RESID 24 (E): H 8.451 8.451 7.908 0.543 RESID 25 (K): N 115.790 115.790 115.627 0.163 RESID 25 (K): HA 3.739 3.739 4.056 -0.317 RESID 25 (K): C 176.020 176.020 176.135 -0.115 RESID 25 (K): CA 56.220 56.220 57.075 -0.855 RESID 25 (K): CB 32.070 32.070 31.776 0.294 RESID 25 (K): H 7.083 7.083 7.770 -0.687 RESID 26 (N): N 115.060 115.060 115.852 -0.792 RESID 26 (N): HA 4.749 4.749 4.794 -0.045 RESID 26 (N): C 174.280 174.280 174.031 0.249 RESID 26 (N): CA 53.050 53.050 53.314 -0.264 RESID 26 (N): CB 40.410 40.410 41.362 -0.952 RESID 26 (N): H 7.931 7.931 7.829 0.102 RESID 27 (T): N 113.430 113.430 112.540 0.890 RESID 27 (T): HA 5.507 5.507 4.897 0.610 RESID 27 (T): C 170.850 170.850 173.266 -2.416 RESID 27 (T): CA 57.130 57.130 60.869 -3.739 RESID 27 (T): CB 70.200 70.200 69.697 0.503 RESID 27 (T): H 7.619 7.619 7.644 -0.025 RESID 28 (S): N 119.450 119.450 118.469 0.981 RESID 28 (S): HA 4.773 4.773 4.695 0.078 RESID 28 (S): C 176.330 176.330 174.257 2.073 RESID 28 (S): CA 58.913 58.913 59.140 -0.227 RESID 28 (S): CB 64.360 64.360 62.759 1.601 RESID 28 (S): H 7.706 7.706 8.470 -0.764 RESID 29 (G): N 111.350 111.350 108.984 2.366 RESID 29 (G): C 171.210 171.210 172.999 -1.789 RESID 29 (G): CA 44.643 44.643 43.953 0.691 RESID 29 (G): H 9.011 9.011 7.432 1.579 RESID 30 (E): N 120.620 120.620 124.680 -4.060 RESID 30 (E): HA 4.867 4.867 4.950 -0.083 RESID 30 (E): C 174.500 174.500 175.574 -1.074 RESID 30 (E): CA 54.320 54.320 55.313 -0.993 RESID 30 (E): CB 34.030 34.030 32.350 1.680 RESID 30 (E): H 6.897 6.897 8.193 -1.296 RESID 31 (I): N 121.650 121.650 125.489 -3.839 RESID 31 (I): HA 5.171 5.171 4.701 0.470 RESID 31 (I): C 175.550 175.550 175.443 0.107 RESID 31 (I): CA 59.740 59.740 60.419 -0.679 RESID 31 (I): CB 42.520 42.520 39.378 3.142 RESID 31 (I): H 8.546 8.546 8.073 0.473 RESID 32 (R): N 121.690 121.690 127.030 -5.340 RESID 32 (R): HA 4.951 4.951 4.827 0.124 RESID 32 (R): C 173.740 173.740 174.884 -1.144 RESID 32 (R): CA 55.220 55.220 52.913 2.307 RESID 32 (R): CB 34.720 34.720 33.298 1.422 RESID 32 (R): H 8.751 8.751 9.035 -0.284 RESID 33 (V): N 120.770 120.770 119.192 1.578 RESID 33 (V): HA 4.972 4.972 4.596 0.376 RESID 33 (V): C 173.790 173.790 174.671 -0.881 RESID 33 (V): CA 59.700 59.700 60.997 -1.297 RESID 33 (V): CB 34.820 34.820 32.941 1.879 RESID 33 (V): H 8.617 8.617 8.743 -0.126 RESID 34 (H): N 125.000 125.000 125.651 -0.651 RESID 34 (H): HA 5.743 5.743 5.240 0.503 RESID 34 (H): C 172.790 172.790 172.978 -0.188 RESID 34 (H): CA 54.370 54.370 54.184 0.186 RESID 34 (H): CB 36.840 36.840 33.057 3.783 RESID 34 (H): H 8.552 8.552 8.873 -0.321 RESID 35 (L): N 124.400 124.400 127.682 -3.282 RESID 35 (L): HA 4.800 4.800 4.792 0.008 RESID 35 (L): C 174.490 174.490 174.019 0.471 RESID 35 (L): CA 52.190 52.190 53.572 -1.382 RESID 35 (L): CB 44.880 44.880 45.669 -0.789 RESID 35 (L): H 8.006 8.006 8.161 -0.155 RESID 36 (E): N 116.112 116.112 124.063 -7.951 RESID 36 (E): HA 4.573 4.573 4.535 0.038 RESID 36 (E): C 174.350 174.350 175.260 -0.910 RESID 36 (E): CA 54.130 54.130 55.407 -1.276 RESID 36 (E): CB 31.960 31.960 33.352 -1.393 RESID 36 (E): H 8.235 8.235 8.197 0.038 RESID 37 (K): N 121.210 121.210 121.643 -0.433 RESID 37 (K): HA 3.731 3.731 4.207 -0.476 RESID 37 (K): C 175.200 175.200 176.445 -1.245 RESID 37 (K): CA 61.410 61.410 59.233 2.177 RESID 37 (K): CB 33.090 33.090 33.225 -0.135 RESID 37 (K): H 9.055 9.055 8.590 0.465 RESID 38 (T): N 107.310 107.310 109.124 -1.814 RESID 38 (T): HA 4.448 4.448 4.563 -0.115 RESID 38 (T): C 171.420 171.420 172.744 -1.324 RESID 38 (T): CA 59.530 59.530 60.805 -1.275 RESID 38 (T): CB 69.570 69.570 69.701 -0.131 RESID 38 (T): H 7.480 7.480 7.711 -0.231 RESID 39 (S): N 116.050 116.050 120.205 -4.155 RESID 39 (S): HA 4.641 4.641 4.842 -0.201 RESID 39 (S): C 175.590 175.590 174.561 1.029 RESID 39 (S): CA 57.340 57.340 57.496 -0.156 RESID 39 (S): CB 64.560 64.560 64.885 -0.325 RESID 39 (S): H 8.177 8.177 8.765 -0.588 RESID 40 (E): N 124.630 124.630 123.255 1.375 RESID 40 (E): HA 4.118 4.118 4.323 -0.205 RESID 40 (E): C 176.520 176.520 176.875 -0.355 RESID 40 (E): CA 58.100 58.100 57.317 0.783 RESID 40 (E): CB 29.950 29.950 30.118 -0.168 RESID 40 (E): H 8.905 8.905 8.699 0.206 RESID 41 (I): N 113.290 113.290 112.752 0.538 RESID 41 (I): HA 4.460 4.460 4.424 0.036 RESID 41 (I): C 175.350 175.350 174.883 0.467 RESID 41 (I): CA 59.490 59.490 58.957 0.533 RESID 41 (I): CB 40.150 40.150 40.208 -0.058 RESID 41 (I): H 7.446 7.446 7.320 0.126 RESID 42 (D): N 122.230 122.230 121.096 1.134 RESID 42 (D): HA 4.280 4.280 4.816 -0.536 RESID 42 (D): C 177.430 177.430 177.428 0.002 RESID 42 (D): CA 55.360 55.360 54.181 1.179 RESID 42 (D): CB 42.690 42.690 41.292 1.398 RESID 42 (D): H 8.271 8.271 8.597 -0.326 RESID 43 (V): N 122.150 122.150 123.462 -1.312 RESID 43 (V): HA 3.569 3.569 3.554 0.015 RESID 43 (V): C 175.780 175.780 177.673 -1.893 RESID 43 (V): CA 65.420 65.420 65.774 -0.354 RESID 43 (V): CB 31.300 31.300 32.080 -0.780 RESID 43 (V): H 8.160 8.160 8.562 -0.402 RESID 44 (F): N 121.770 121.770 121.019 0.751 RESID 44 (F): HA 3.892 3.892 4.087 -0.195 RESID 44 (F): C 177.140 177.140 176.587 0.553 RESID 44 (F): CA 62.190 62.190 61.393 0.797 RESID 44 (F): CB 38.350 38.350 38.310 0.040 RESID 44 (F): H 8.101 8.101 8.117 -0.016 RESID 45 (D): N 119.540 119.540 118.929 0.611 RESID 45 (D): HA 4.106 4.106 4.077 0.029 RESID 45 (D): C 178.380 178.380 178.261 0.119 RESID 45 (D): CA 57.010 57.010 57.148 -0.138 RESID 45 (D): CB 37.900 37.900 40.461 -2.561 RESID 45 (D): H 7.317 7.317 8.461 -1.144 RESID 46 (R): N 119.920 119.920 119.653 0.267 RESID 46 (R): HA 3.733 3.733 3.800 -0.067 RESID 46 (R): C 176.750 176.750 178.019 -1.269 RESID 46 (R): CA 57.136 57.136 59.209 -2.073 RESID 46 (R): CB 28.590 28.590 30.084 -1.494 RESID 46 (R): H 8.246 8.246 8.010 0.236 RESID 47 (A): N 120.910 120.910 121.676 -0.766 RESID 47 (A): HA 3.048 3.048 3.612 -0.564 RESID 47 (A): C 177.810 177.810 178.824 -1.014 RESID 47 (A): CA 55.010 55.010 54.870 0.140 RESID 47 (A): CB 17.400 17.400 18.029 -0.629 RESID 47 (A): H 7.803 7.803 7.945 -0.142 RESID 48 (M): N 115.800 115.800 118.819 -3.019 RESID 48 (M): HA 2.568 2.568 3.510 -0.942 RESID 48 (M): C 177.790 177.790 177.490 0.300 RESID 48 (M): CA 58.910 58.910 59.006 -0.096 RESID 48 (M): CB 32.750 32.750 32.064 0.686 RESID 48 (M): H 7.148 7.148 7.545 -0.397 RESID 49 (D): N 121.130 121.130 119.605 1.525 RESID 49 (D): HA 4.326 4.326 4.261 0.065 RESID 49 (D): C 178.960 178.960 178.840 0.120 RESID 49 (D): CA 57.330 57.330 57.414 -0.084 RESID 49 (D): CB 40.180 40.180 40.801 -0.621 RESID 49 (D): H 7.656 7.656 7.901 -0.245 RESID 50 (V): N 122.030 122.030 119.924 2.106 RESID 50 (V): HA 3.150 3.150 3.564 -0.414 RESID 50 (V): C 176.610 176.610 177.814 -1.204 RESID 50 (V): CA 66.980 66.980 66.410 0.570 RESID 50 (V): CB 30.450 30.450 31.718 -1.268 RESID 50 (V): H 8.506 8.506 8.197 0.309 RESID 51 (F): N 120.010 120.010 120.745 -0.735 RESID 51 (F): HA 3.701 3.701 4.188 -0.487 RESID 51 (F): C 176.990 176.990 177.391 -0.401 RESID 51 (F): CA 61.610 61.610 61.561 0.049 RESID 51 (F): CB 39.350 39.350 39.254 0.096 RESID 51 (F): H 8.236 8.236 8.458 -0.222 RESID 52 (H): N 114.400 114.400 117.696 -3.296 RESID 52 (H): HA 4.322 4.322 4.866 -0.544 RESID 52 (H): C 179.389 179.389 178.567 0.822 RESID 52 (H): CA 59.670 59.670 58.594 1.076 RESID 52 (H): CB 28.380 28.380 29.964 -1.584 RESID 52 (H): H 7.595 7.595 8.476 -0.881 RESID 53 (N): N 125.300 125.300 119.304 5.996 RESID 53 (N): HA 4.346 4.346 4.579 -0.233 RESID 53 (N): C 177.560 177.560 176.931 0.629 RESID 53 (N): CA 56.260 56.260 55.659 0.601 RESID 53 (N): CB 38.020 38.020 38.362 -0.342 RESID 53 (N): H 9.216 9.216 8.446 0.770 RESID 54 (L): N 117.070 117.070 117.941 -0.871 RESID 54 (L): HA 4.114 4.114 4.302 -0.188 RESID 54 (L): C 175.780 175.780 175.902 -0.122 RESID 54 (L): CA 54.400 54.400 55.076 -0.676 RESID 54 (L): CB 42.810 42.810 41.836 0.974 RESID 54 (L): H 8.270 8.270 7.812 0.458 RESID 55 (K): N 116.580 116.580 115.184 1.396 RESID 55 (K): HA 3.954 3.954 3.945 0.009 RESID 55 (K): C 177.650 177.650 177.408 0.242 RESID 55 (K): CA 56.630 56.630 57.405 -0.775 RESID 55 (K): CB 28.110 28.110 29.760 -1.650 RESID 55 (K): H 7.953 7.953 7.663 0.290 RESID 56 (M): N 114.460 114.460 116.433 -1.973 RESID 56 (M): HA 3.624 3.624 4.010 -0.386 RESID 56 (M): C 174.010 174.010 176.874 -2.864 RESID 56 (M): CA 56.800 56.800 58.532 -1.732 RESID 56 (M): CB 28.620 28.620 31.765 -3.145 RESID 56 (M): H 7.496 7.496 7.705 -0.209 RESID 57 (D): N 113.610 113.610 119.185 -5.575 RESID 57 (D): HA 4.490 4.490 4.802 -0.312 RESID 57 (D): C 176.060 176.060 177.151 -1.091 RESID 57 (D): CA 53.030 53.030 56.361 -3.331 RESID 57 (D): CB 38.940 38.940 40.242 -1.302 RESID 57 (D): H 8.921 8.921 8.609 0.312 RESID 58 (N): N 119.880 119.880 118.256 1.624 RESID 58 (N): HA 4.885 4.885 4.779 0.106 RESID 58 (N): C 174.060 174.060 174.801 -0.741 RESID 58 (N): CA 52.190 52.190 52.547 -0.357 RESID 58 (N): CB 37.230 37.230 37.244 -0.014 RESID 58 (N): H 7.070 7.070 7.768 -0.698 RESID 59 (T): N 108.570 108.570 109.911 -1.341 RESID 59 (T): HA 4.449 4.449 4.522 -0.073 RESID 59 (T): C 175.810 175.810 174.890 0.920 RESID 59 (T): CA 59.600 59.600 59.725 -0.125 RESID 59 (T): CB 70.900 70.900 71.477 -0.577 RESID 59 (T): H 7.636 7.636 7.848 -0.212 RESID 60 (K): N 126.400 126.400 121.059 5.341 RESID 60 (K): HA 3.923 3.923 4.244 -0.321 RESID 60 (K): C 179.030 179.030 177.261 1.769 RESID 60 (K): CA 59.600 59.600 58.556 1.044 RESID 60 (K): CB 32.480 32.480 32.114 0.367 RESID 60 (K): H 10.322 10.322 8.734 1.588 RESID 61 (L): N 114.780 114.780 117.706 -2.926 RESID 61 (L): HA 4.430 4.430 4.481 -0.051 RESID 61 (L): C 175.660 175.660 176.294 -0.634 RESID 61 (L): CA 52.830 52.830 54.676 -1.846 RESID 61 (L): CB 40.470 40.470 42.272 -1.802 RESID 61 (L): H 8.555 8.555 7.856 0.699 RESID 62 (Q): N 116.490 116.490 113.112 3.378 RESID 62 (Q): HA 3.715 3.715 4.078 -0.363 RESID 62 (Q): C 175.060 175.060 174.783 0.277 RESID 62 (Q): CA 56.440 56.440 56.749 -0.309 RESID 62 (Q): CB 26.480 26.480 25.793 0.687 RESID 62 (Q): H 7.526 7.526 7.888 -0.362 RESID 63 (N): N 114.760 114.760 116.279 -1.519 RESID 63 (N): HA 4.352 4.352 4.816 -0.464 RESID 63 (N): C 173.790 173.790 174.454 -0.664 RESID 63 (N): CA 50.680 50.680 51.997 -1.317 RESID 63 (N): CB 35.110 35.110 38.870 -3.760 RESID 63 (N): H 8.243 8.243 7.817 0.426 RESID 64 (G): N 105.820 105.820 108.063 -2.243 RESID 64 (G): C 172.650 172.650 172.670 -0.020 RESID 64 (G): CA 44.136 44.136 44.457 -0.321 RESID 64 (G): H 8.618 8.618 7.726 0.892 RESID 65 (V): N 120.490 120.490 125.353 -4.863 RESID 65 (V): HA 4.814 4.814 4.603 0.211 RESID 65 (V): C 172.610 172.610 174.139 -1.529 RESID 65 (V): CA 60.890 60.890 61.512 -0.622 RESID 65 (V): CB 35.570 35.570 34.721 0.849 RESID 65 (V): H 9.053 9.053 9.252 -0.199 RESID 66 (L): N 127.740 127.740 128.616 -0.876 RESID 66 (L): HA 5.097 5.097 5.565 -0.468 RESID 66 (L): C 175.120 175.120 174.938 0.182 RESID 66 (L): CA 51.870 51.870 53.108 -1.238 RESID 66 (L): CB 47.520 47.520 46.512 1.008 RESID 66 (L): H 9.245 9.245 9.496 -0.251 RESID 67 (I): N 126.030 126.030 127.379 -1.349 RESID 67 (I): HA 4.484 4.484 4.787 -0.303 RESID 67 (I): C 173.290 173.290 174.872 -1.582 RESID 67 (I): CA 61.090 61.090 60.331 0.759 RESID 67 (I): CB 37.480 37.480 37.965 -0.485 RESID 67 (I): H 8.974 8.974 9.184 -0.210 RESID 68 (Y): N 129.400 129.400 129.769 -0.369 RESID 68 (Y): HA 4.887 4.887 5.069 -0.182 RESID 68 (Y): C 174.140 174.140 174.028 0.112 RESID 68 (Y): CA 56.990 56.990 58.035 -1.045 RESID 68 (Y): CB 40.790 40.790 39.336 1.454 RESID 68 (Y): H 8.999 8.999 8.349 0.650 RESID 69 (V): N 126.790 126.790 128.328 -1.538 RESID 69 (V): HA 4.401 4.401 4.651 -0.250 RESID 69 (V): C 172.350 172.350 173.658 -1.308 RESID 69 (V): CA 60.810 60.810 60.327 0.483 RESID 69 (V): CB 34.360 34.360 35.603 -1.243 RESID 69 (V): H 8.378 8.378 8.636 -0.258 RESID 70 (A): N 129.770 129.770 129.062 0.708 RESID 70 (A): HA 4.592 4.592 5.246 -0.654 RESID 70 (A): C 177.620 177.620 178.178 -0.558 RESID 70 (A): CA 49.210 49.210 49.918 -0.708 RESID 70 (A): CB 17.470 17.470 19.969 -2.499 RESID 70 (A): H 8.078 8.078 8.719 -0.641 RESID 71 (V): N 120.880 120.880 119.375 1.505 RESID 71 (V): HA 2.847 2.847 3.634 -0.787 RESID 71 (V): C 178.310 178.310 176.749 1.561 RESID 71 (V): CA 66.030 66.030 65.155 0.875 RESID 71 (V): CB 32.110 32.110 31.672 0.438 RESID 71 (V): H 8.597 8.597 8.166 0.431 RESID 72 (E): N 119.350 119.350 121.483 -2.133 RESID 72 (E): HA 3.955 3.955 4.248 -0.293 RESID 72 (E): C 177.650 177.650 178.161 -0.511 RESID 72 (E): CA 59.260 59.260 58.599 0.661 RESID 72 (E): CB 28.940 28.940 29.652 -0.712 RESID 72 (E): H 9.107 9.107 8.022 1.085 RESID 73 (D): N 115.250 115.250 117.363 -2.113 RESID 73 (D): HA 4.544 4.544 4.737 -0.193 RESID 73 (D): C 175.460 175.460 175.567 -0.107 RESID 73 (D): CA 54.030 54.030 54.062 -0.032 RESID 73 (D): CB 41.350 41.350 41.056 0.294 RESID 73 (D): H 7.039 7.039 8.319 -1.280 RESID 74 (K): N 115.850 115.850 116.977 -1.127 RESID 74 (K): HA 3.502 3.502 4.084 -0.582 RESID 74 (K): C 174.920 174.920 175.161 -0.241 RESID 74 (K): CA 57.180 57.180 57.487 -0.307 RESID 74 (K): CB 29.100 29.100 30.861 -1.761 RESID 74 (K): H 8.012 8.012 7.683 0.329 RESID 75 (T): N 111.710 111.710 115.980 -4.270 RESID 75 (T): HA 4.725 4.725 4.488 0.237 RESID 75 (T): C 172.150 172.150 173.619 -1.469 RESID 75 (T): CA 60.740 60.740 61.599 -0.859 RESID 75 (T): CB 70.900 70.900 69.173 1.727 RESID 75 (T): H 7.763 7.763 7.549 0.214 RESID 76 (F): N 117.220 117.220 127.067 -9.847 RESID 76 (F): HA 5.968 5.968 5.137 0.831 RESID 76 (F): C 173.250 173.250 173.823 -0.573 RESID 76 (F): CA 54.920 54.920 55.906 -0.986 RESID 76 (F): CB 42.780 42.780 39.654 3.126 RESID 76 (F): H 7.992 7.992 8.215 -0.223 RESID 77 (V): N 120.030 120.030 121.262 -1.232 RESID 77 (V): HA 4.015 4.015 4.443 -0.428 RESID 77 (V): C 173.310 173.310 174.694 -1.384 RESID 77 (V): CA 60.840 60.840 60.699 0.141 RESID 77 (V): CB 37.410 37.410 36.112 1.298 RESID 77 (V): H 9.447 9.447 9.093 0.354 RESID 78 (I): N 125.240 125.240 122.030 3.210 RESID 78 (I): HA 4.433 4.433 5.017 -0.584 RESID 78 (I): C 174.090 174.090 174.568 -0.478 RESID 78 (I): CA 60.081 60.081 60.399 -0.318 RESID 78 (I): CB 38.340 38.340 40.648 -2.308 RESID 78 (I): H 8.155 8.155 8.273 -0.118 RESID 79 (Y): N 130.130 130.130 127.154 2.976 RESID 79 (Y): HA 4.422 4.422 5.028 -0.606 RESID 79 (Y): C 172.740 172.740 173.403 -0.663 RESID 79 (Y): CA 57.390 57.390 57.571 -0.181 RESID 79 (Y): CB 40.820 40.820 42.593 -1.773 RESID 79 (Y): H 9.328 9.328 9.379 -0.051 RESID 80 (G): N 114.140 114.140 113.380 0.760 RESID 80 (G): C 171.090 171.090 172.845 -1.755 RESID 80 (G): CA 42.860 42.860 43.335 -0.475 RESID 80 (G): H 7.837 7.837 7.885 -0.048 RESID 81 (D): N 115.660 115.660 122.528 -6.868 RESID 81 (D): HA 4.248 4.248 4.209 0.039 RESID 81 (D): C 176.980 176.980 177.832 -0.852 RESID 81 (D): CA 51.950 51.950 53.855 -1.905 RESID 81 (D): CB 41.260 41.260 42.993 -1.733 RESID 81 (D): H 7.633 7.633 8.707 -1.074 RESID 82 (K): N 120.470 120.470 122.855 -2.385 RESID 82 (K): HA 3.764 3.764 3.895 -0.131 RESID 82 (K): C 176.350 176.350 178.622 -2.272 RESID 82 (K): CA 59.290 59.290 59.814 -0.524 RESID 82 (K): CB 33.720 33.720 32.366 1.354 RESID 82 (K): H 9.212 9.212 8.754 0.458 RESID 83 (G): N 105.260 105.260 107.160 -1.900 RESID 83 (G): C 176.540 176.540 175.893 0.647 RESID 83 (G): CA 46.260 46.260 47.039 -0.779 RESID 83 (G): H 8.367 8.367 8.133 0.234 RESID 84 (I): N 117.510 117.510 123.189 -5.679 RESID 84 (I): HA 3.644 3.644 3.575 0.069 RESID 84 (I): C 177.010 177.010 177.625 -0.615 RESID 84 (I): CA 63.636 63.636 65.586 -1.950 RESID 84 (I): CB 38.820 38.820 37.930 0.890 RESID 84 (I): H 7.040 7.040 7.512 -0.472 RESID 85 (N): N 117.400 117.400 116.224 1.176 RESID 85 (N): HA 4.115 4.115 4.457 -0.342 RESID 85 (N): C 176.600 176.600 176.652 -0.052 RESID 85 (N): CA 55.840 55.840 55.226 0.614 RESID 85 (N): CB 37.720 37.720 37.714 0.006 RESID 85 (N): H 7.351 7.351 7.769 -0.418 RESID 86 (D): N 115.890 115.890 118.973 -3.083 RESID 86 (D): HA 4.391 4.391 4.637 -0.246 RESID 86 (D): C 177.240 177.240 177.453 -0.213 RESID 86 (D): CA 56.260 56.260 56.091 0.169 RESID 86 (D): CB 41.200 41.200 41.396 -0.196 RESID 86 (D): H 8.377 8.377 8.065 0.312 RESID 87 (V): N 109.640 109.640 117.991 -8.351 RESID 87 (V): HA 4.473 4.473 4.138 0.335 RESID 87 (V): C 175.780 175.780 175.701 0.079 RESID 87 (V): CA 61.320 61.320 63.216 -1.896 RESID 87 (V): CB 34.170 34.170 33.357 0.813 RESID 87 (V): H 7.196 7.196 7.884 -0.688 RESID 88 (V): N 113.200 113.200 112.527 0.673 RESID 88 (V): HA 3.789 3.789 4.187 -0.398 RESID 88 (V): C 175.760 175.760 174.242 1.518 RESID 88 (V): CA 60.640 60.640 59.131 1.509 RESID 88 (V): CB 32.970 32.970 33.897 -0.927 RESID 88 (V): H 6.921 6.921 7.761 -0.840 RESID 89 (S): N 114.460 114.460 114.507 -0.047 RESID 89 (S): HA 4.546 4.546 4.786 -0.240 RESID 89 (S): C 175.720 175.720 175.088 0.632 RESID 89 (S): CA 57.330 57.330 56.459 0.871 RESID 89 (S): CB 64.500 64.500 66.121 -1.621 RESID 89 (S): H 7.738 7.738 8.304 -0.566 RESID 90 (D): N 120.250 120.250 121.383 -1.133 RESID 90 (D): HA 4.361 4.361 4.400 -0.039 RESID 90 (D): C 176.630 176.630 177.934 -1.304 RESID 90 (D): CA 57.050 57.050 58.090 -1.040 RESID 90 (D): CB 40.540 40.540 40.418 0.122 RESID 90 (D): H 8.687 8.687 8.920 -0.233 RESID 91 (D): N 116.800 116.800 117.851 -1.051 RESID 91 (D): HA 4.605 4.605 4.720 -0.115 RESID 91 (D): C 177.610 177.610 177.439 0.171 RESID 91 (D): CA 52.890 52.890 56.047 -3.157 RESID 91 (D): CB 40.230 40.230 40.571 -0.341 RESID 91 (D): H 8.250 8.250 8.717 -0.467 RESID 92 (F): N 122.130 122.130 119.475 2.655 RESID 92 (F): HA 3.857 3.857 4.498 -0.641 RESID 92 (F): C 177.040 177.040 176.848 0.192 RESID 92 (F): CA 61.910 61.910 60.699 1.212 RESID 92 (F): CB 40.696 40.696 40.007 0.689 RESID 92 (F): H 7.564 7.564 7.730 -0.166 RESID 93 (W): N 113.980 113.980 119.885 -5.905 RESID 93 (W): HA 4.726 4.726 4.576 0.150 RESID 93 (W): C 176.420 176.420 178.017 -1.597 RESID 93 (W): CA 56.020 56.020 59.674 -3.654 RESID 93 (W): CB 29.990 29.990 29.319 0.671 RESID 93 (W): H 8.532 8.532 7.945 0.587 RESID 94 (D): N 122.120 122.120 119.569 2.551 RESID 94 (D): HA 4.228 4.228 4.461 -0.233 RESID 94 (D): C 178.550 178.550 178.530 0.020 RESID 94 (D): CA 59.120 59.120 58.173 0.947 RESID 94 (D): CB 39.140 39.140 40.636 -1.496 RESID 94 (D): H 7.904 7.904 8.706 -0.802 RESID 95 (T): N 111.200 111.200 111.454 -0.254 RESID 95 (T): HA 4.004 4.004 4.063 -0.059 RESID 95 (T): C 177.630 177.630 176.510 1.120 RESID 95 (T): CA 65.560 65.560 65.722 -0.162 RESID 95 (T): CB 68.230 68.230 68.745 -0.514 RESID 95 (T): H 8.559 8.559 7.564 0.995 RESID 96 (T): N 123.230 123.230 118.846 4.384 RESID 96 (T): HA 3.725 3.725 3.839 -0.114 RESID 96 (T): C 175.410 175.410 176.521 -1.111 RESID 96 (T): CA 68.286 68.286 66.875 1.411 RESID 96 (T): CB 68.200 68.200 68.475 -0.275 RESID 96 (T): H 7.991 7.991 7.780 0.211 RESID 97 (R): N 119.960 119.960 120.933 -0.973 RESID 97 (R): HA 3.829 3.829 4.023 -0.194 RESID 97 (R): C 178.320 178.320 178.773 -0.453 RESID 97 (R): CA 60.390 60.390 59.987 0.403 RESID 97 (R): CB 29.870 29.870 30.252 -0.382 RESID 97 (R): H 8.825 8.825 8.016 0.809 RESID 98 (N): N 115.680 115.680 117.534 -1.854 RESID 98 (N): HA 4.390 4.390 4.540 -0.150 RESID 98 (N): C 176.620 176.620 177.493 -0.873 RESID 98 (N): CA 56.050 56.050 55.744 0.306 RESID 98 (N): CB 38.220 38.220 38.092 0.128 RESID 98 (N): H 8.508 8.508 8.129 0.379 RESID 99 (A): N 120.830 120.830 123.848 -3.018 RESID 99 (A): HA 4.020 4.020 4.069 -0.049 RESID 99 (A): C 179.800 179.800 179.175 0.625 RESID 99 (A): CA 54.770 54.770 54.967 -0.197 RESID 99 (A): CB 18.110 18.110 18.692 -0.582 RESID 99 (A): H 7.447 7.447 7.838 -0.391 RESID 100 (I): N 116.240 116.240 119.083 -2.843 RESID 100 (I): HA 3.203 3.203 3.447 -0.244 RESID 100 (I): C 178.050 178.050 177.581 0.469 RESID 100 (I): CA 64.550 64.550 65.298 -0.748 RESID 100 (I): CB 37.640 37.640 37.414 0.226 RESID 100 (I): H 7.339 7.339 7.642 -0.303 RESID 101 (Q): N 118.750 118.750 119.374 -0.624 RESID 101 (Q): HA 3.917 3.917 3.681 0.236 RESID 101 (Q): C 177.870 177.870 178.247 -0.377 RESID 101 (Q): CA 59.200 59.200 59.198 0.002 RESID 101 (Q): CB 28.860 28.860 28.845 0.015 RESID 101 (Q): H 8.359 8.359 8.112 0.247 RESID 102 (L): N 117.790 117.790 120.091 -2.301 RESID 102 (L): HA 3.951 3.951 4.027 -0.076 RESID 102 (L): C 179.550 179.550 179.176 0.374 RESID 102 (L): CA 58.190 58.190 58.035 0.155 RESID 102 (L): CB 42.320 42.320 41.843 0.477 RESID 102 (L): H 8.119 8.119 7.614 0.505 RESID 103 (Q): N 113.650 113.650 118.120 -4.470 RESID 103 (Q): HA 4.426 4.426 4.164 0.262 RESID 103 (Q): C 179.680 179.680 178.616 1.064 RESID 103 (Q): CA 56.550 56.550 58.425 -1.875 RESID 103 (Q): CB 27.480 27.480 28.594 -1.114 RESID 103 (Q): H 6.636 6.636 7.659 -1.023 RESID 104 (F): N 123.740 123.740 121.268 2.472 RESID 104 (F): HA 3.895 3.895 4.309 -0.414 RESID 104 (F): C 180.130 180.130 177.768 2.362 RESID 104 (F): CA 59.760 59.760 61.616 -1.856 RESID 104 (F): CB 36.620 36.620 39.076 -2.456 RESID 104 (F): H 9.161 9.161 8.650 0.511 RESID 105 (K): N 119.280 119.280 118.864 0.416 RESID 105 (K): HA 4.126 4.126 4.062 0.064 RESID 105 (K): C 177.290 177.290 178.647 -1.357 RESID 105 (K): CA 58.913 58.913 59.205 -0.292 RESID 105 (K): CB 31.920 31.920 32.242 -0.322 RESID 105 (K): H 8.519 8.519 8.437 0.082 RESID 106 (Q): N 114.530 114.530 115.540 -1.010 RESID 106 (Q): HA 4.415 4.415 4.223 0.192 RESID 106 (Q): C 175.450 175.450 177.097 -1.647 RESID 106 (Q): CA 54.850 54.850 57.106 -2.256 RESID 106 (Q): CB 30.010 30.010 29.848 0.162 RESID 106 (Q): H 6.934 6.934 7.567 -0.633 RESID 107 (G): N 106.800 106.800 105.282 1.518 RESID 107 (G): C 173.140 173.140 173.936 -0.796 RESID 107 (G): CA 44.930 44.930 44.383 0.547 RESID 107 (G): H 7.722 7.722 8.219 -0.497 RESID 108 (N): N 120.230 120.230 121.128 -0.898 RESID 108 (N): HA 4.827 4.827 4.926 -0.099 RESID 108 (N): C 174.820 174.820 175.200 -0.380 RESID 108 (N): CA 50.520 50.520 50.184 0.336 RESID 108 (N): CB 37.090 37.090 37.147 -0.057 RESID 108 (N): H 7.654 7.654 7.979 -0.325 RESID 109 (F): N 122.130 122.130 122.455 -0.325 RESID 109 (F): HA 4.038 4.038 3.527 0.511 RESID 109 (F): C 177.270 177.270 177.536 -0.266 RESID 109 (F): CA 60.670 60.670 60.642 0.028 RESID 109 (F): CB 38.220 38.220 38.010 0.210 RESID 109 (F): H 7.231 7.231 7.039 0.192 RESID 110 (K): N 118.670 118.670 119.679 -1.009 RESID 110 (K): HA 3.610 3.610 3.882 -0.272 RESID 110 (K): C 177.680 177.680 178.765 -1.085 RESID 110 (K): CA 60.050 60.050 60.300 -0.250 RESID 110 (K): CB 29.680 29.680 31.830 -2.150 RESID 110 (K): H 8.727 8.727 8.491 0.236 RESID 111 (Q): N 117.980 117.980 117.421 0.559 RESID 111 (Q): HA 3.491 3.491 4.061 -0.570 RESID 111 (Q): C 177.640 177.640 178.554 -0.914 RESID 111 (Q): CA 57.530 57.530 58.717 -1.187 RESID 111 (Q): CB 28.460 28.460 28.442 0.018 RESID 111 (Q): H 8.442 8.442 8.012 0.430 RESID 112 (G): N 103.740 103.740 107.945 -4.205 RESID 112 (G): C 173.970 173.970 176.252 -2.282 RESID 112 (G): CA 48.730 48.730 46.876 1.854 RESID 112 (G): H 8.196 8.196 8.021 0.175 RESID 113 (L): N 119.640 119.640 123.005 -3.365 RESID 113 (L): HA 3.868 3.868 4.003 -0.135 RESID 113 (L): C 177.480 177.480 178.877 -1.397 RESID 113 (L): CA 58.150 58.150 57.755 0.395 RESID 113 (L): CB 41.920 41.920 42.005 -0.085 RESID 113 (L): H 7.614 7.614 8.124 -0.510 RESID 114 (V): N 118.510 118.510 120.253 -1.743 RESID 114 (V): HA 3.269 3.269 3.481 -0.212 RESID 114 (V): C 177.330 177.330 177.879 -0.549 RESID 114 (V): CA 67.787 67.787 67.208 0.579 RESID 114 (V): CB 31.600 31.600 31.618 -0.018 RESID 114 (V): H 8.284 8.284 8.460 -0.176 RESID 115 (D): N 119.440 119.440 119.006 0.434 RESID 115 (D): HA 4.261 4.261 4.363 -0.102 RESID 115 (D): C 179.840 179.840 178.528 1.312 RESID 115 (D): CA 56.950 56.950 57.264 -0.314 RESID 115 (D): CB 39.840 39.840 40.422 -0.582 RESID 115 (D): H 8.724 8.724 8.508 0.216 RESID 116 (G): N 107.280 107.280 108.121 -0.841 RESID 116 (G): C 174.130 174.130 176.565 -2.435 RESID 116 (G): CA 47.190 47.190 47.195 -0.005 RESID 116 (G): H 8.370 8.370 8.052 0.318 RESID 117 (I): N 123.350 123.350 122.223 1.127 RESID 117 (I): HA 3.307 3.307 3.691 -0.384 RESID 117 (I): C 176.750 176.750 178.049 -1.299 RESID 117 (I): CA 66.168 66.168 63.029 3.139 RESID 117 (I): CB 37.760 37.760 36.777 0.983 RESID 117 (I): H 8.573 8.573 7.891 0.682 RESID 118 (E): N 119.220 119.220 120.823 -1.603 RESID 118 (E): HA 4.003 4.003 3.863 0.140 RESID 118 (E): C 180.600 180.600 179.266 1.334 RESID 118 (E): CA 59.472 59.472 60.021 -0.549 RESID 118 (E): CB 29.310 29.310 29.330 -0.020 RESID 118 (E): H 7.998 7.998 7.815 0.183 RESID 119 (K): N 118.270 118.270 118.784 -0.514 RESID 119 (K): HA 3.897 3.897 4.037 -0.140 RESID 119 (K): C 179.040 179.040 178.957 0.083 RESID 119 (K): CA 58.090 58.090 58.355 -0.265 RESID 119 (K): CB 31.340 31.340 31.673 -0.333 RESID 119 (K): H 7.846 7.846 8.200 -0.354 RESID 120 (A): N 125.280 125.280 122.518 2.762 RESID 120 (A): HA 4.195 4.195 3.931 0.264 RESID 120 (A): C 180.230 180.230 179.714 0.516 RESID 120 (A): CA 55.040 55.040 55.126 -0.086 RESID 120 (A): CB 17.380 17.380 18.362 -0.982 RESID 120 (A): H 9.092 9.092 8.311 0.781 RESID 121 (G): N 104.130 104.130 106.377 -2.247 RESID 121 (G): C 174.930 174.930 176.401 -1.471 RESID 121 (G): CA 47.590 47.590 46.937 0.653 RESID 121 (G): H 8.606 8.606 8.493 0.113 RESID 122 (M): N 117.000 117.000 120.696 -3.696 RESID 122 (M): HA 4.183 4.183 4.117 0.066 RESID 122 (M): C 178.500 178.500 178.135 0.365 RESID 122 (M): CA 57.470 57.470 59.035 -1.565 RESID 122 (M): CB 32.200 32.200 32.733 -0.533 RESID 122 (M): H 7.284 7.284 8.371 -1.087 RESID 123 (A): N 124.060 124.060 121.103 2.957 RESID 123 (A): HA 4.076 4.076 4.356 -0.280 RESID 123 (A): C 180.880 180.880 180.374 0.506 RESID 123 (A): CA 54.760 54.760 54.567 0.193 RESID 123 (A): CB 17.590 17.590 18.656 -1.066 RESID 123 (A): H 8.308 8.308 7.829 0.479 RESID 124 (L): N 117.060 117.060 120.580 -3.520 RESID 124 (L): HA 4.270 4.270 4.270 0.000 RESID 124 (L): C 179.170 179.170 178.941 0.229 RESID 124 (L): CA 57.840 57.840 57.905 -0.065 RESID 124 (L): CB 42.920 42.920 41.876 1.044 RESID 124 (L): H 8.871 8.871 8.830 0.041 RESID 125 (A): N 120.950 120.950 120.669 0.281 RESID 125 (A): HA 3.956 3.956 4.482 -0.526 RESID 125 (A): C 177.740 177.740 179.072 -1.332 RESID 125 (A): CA 55.220 55.220 54.599 0.621 RESID 125 (A): CB 19.180 19.180 18.431 0.749 RESID 125 (A): H 7.829 7.829 8.640 -0.811 RESID 126 (K): N 113.320 113.320 118.436 -5.116 RESID 126 (K): HA 3.798 3.798 4.092 -0.294 RESID 126 (K): C 176.550 176.550 178.001 -1.451 RESID 126 (K): CA 58.490 58.490 58.861 -0.371 RESID 126 (K): CB 32.620 32.620 32.608 0.012 RESID 126 (K): H 6.971 6.971 7.793 -0.822 RESID 127 (Y): N 113.850 113.850 117.108 -3.258 RESID 127 (Y): HA 4.067 4.067 4.255 -0.188 RESID 127 (Y): C 174.390 174.390 176.553 -2.163 RESID 127 (Y): CA 58.770 58.770 60.680 -1.910 RESID 127 (Y): CB 41.930 41.930 39.397 2.533 RESID 127 (Y): H 6.817 6.817 7.687 -0.870 RESID 128 (F): N 116.130 116.130 117.210 -1.080 RESID 128 (F): HA 4.907 4.907 5.033 -0.126 RESID 128 (F): C 172.450 172.450 173.824 -1.374 RESID 128 (F): CA 55.003 55.003 55.055 -0.052 RESID 128 (F): CB 38.550 38.550 39.895 -1.345 RESID 128 (F): H 8.688 8.688 8.672 0.016 RESID 129 (P): HA 4.680 4.680 4.677 0.003 RESID 129 (P): C 175.720 175.720 176.587 -0.867 RESID 129 (P): CA 63.382 63.382 62.551 0.831 RESID 129 (P): CB 31.810 31.810 32.286 -0.476 RESID 130 (W): N 123.170 123.170 127.710 -4.540 RESID 130 (W): HA 4.031 4.031 4.546 -0.515 RESID 130 (W): C 175.310 175.310 175.898 -0.588 RESID 130 (W): CA 59.510 59.510 58.082 1.428 RESID 130 (W): CB 29.300 29.300 30.351 -1.051 RESID 130 (W): H 7.910 7.910 8.769 -0.859 RESID 131 (K): N 127.060 127.060 129.085 -2.025 RESID 131 (K): HA 4.260 4.260 4.385 -0.125 RESID 131 (K): C 174.450 174.450 175.858 -1.408 RESID 131 (K): CA 53.240 53.240 54.430 -1.190 RESID 131 (K): CB 35.250 35.250 34.495 0.755 RESID 131 (K): H 8.097 8.097 7.833 0.264 RESID 132 (K): N 116.250 116.250 121.905 -5.655 RESID 132 (K): HA 3.398 3.398 3.547 -0.149 RESID 132 (K): C 176.550 176.550 175.972 0.578 RESID 132 (K): CA 58.140 58.140 58.109 0.031 RESID 132 (K): CB 31.880 31.880 32.496 -0.616 RESID 132 (K): H 7.761 7.761 8.318 -0.557 RESID 133 (D): N 116.600 116.600 118.554 -1.954 RESID 133 (D): HA 4.351 4.351 4.596 -0.245 RESID 133 (D): C 175.320 175.320 175.331 -0.011 RESID 133 (D): CA 52.520 52.520 53.558 -1.038 RESID 133 (D): CB 38.720 38.720 40.486 -1.766 RESID 133 (D): H 7.633 7.633 7.949 -0.316 RESID 134 (D): N 119.140 119.140 121.514 -2.374 RESID 134 (D): HA 3.989 3.989 4.435 -0.446 RESID 134 (D): C 175.500 175.500 175.934 -0.434 RESID 134 (D): CA 56.410 56.410 54.662 1.748 RESID 134 (D): CB 42.740 42.740 41.791 0.949 RESID 134 (D): H 7.251 7.251 7.327 -0.076 RESID 135 (I): N 123.230 123.230 119.718 3.512 RESID 135 (I): HA 4.301 4.301 4.406 -0.105 RESID 135 (I): C 176.300 176.300 174.653 1.647 RESID 135 (I): CA 58.640 58.640 59.881 -1.241 RESID 135 (I): CB 40.800 40.800 39.533 1.267 RESID 135 (I): H 8.351 8.351 8.218 0.133 RESID 136 (D): N 131.670 131.670 128.074 3.596 RESID 136 (D): HA 5.640 5.640 4.751 0.889 RESID 136 (D): C 176.150 176.150 176.285 -0.135 RESID 136 (D): CA 52.560 52.560 53.947 -1.387 RESID 136 (D): CB 38.180 38.180 41.052 -2.872 RESID 136 (D): H 9.036 9.036 8.695 0.341 RESID 137 (E): N 125.270 125.270 123.640 1.630 RESID 137 (E): HA 3.735 3.735 4.354 -0.619 RESID 137 (E): C 176.110 176.110 176.376 -0.266 RESID 137 (E): CA 59.490 59.490 56.488 3.002 RESID 137 (E): CB 32.880 32.880 30.693 2.187 RESID 137 (E): H 8.435 8.435 8.583 -0.148 RESID 138 (L): N 117.210 117.210 121.971 -4.761 RESID 138 (L): HA 4.960 4.960 4.609 0.351 RESID 138 (L): C 173.560 173.560 174.606 -1.046 RESID 138 (L): CA 50.310 50.310 52.080 -1.770 RESID 138 (L): CB 41.350 41.350 43.114 -1.764 RESID 138 (L): H 8.308 8.308 7.590 0.718 RESID 139 (P): HA 4.335 4.335 4.613 -0.278 RESID 139 (P): C 177.700 177.700 176.296 1.404 RESID 139 (P): CA 62.550 62.550 62.360 0.190 RESID 139 (P): CB 32.520 32.520 32.723 -0.203 RESID 140 (N): N 120.930 120.930 119.799 1.131 RESID 140 (N): HA 4.730 4.730 4.768 -0.038 RESID 140 (N): C 174.460 174.460 174.819 -0.359 RESID 140 (N): CA 52.790 52.790 53.222 -0.432 RESID 140 (N): CB 38.520 38.520 37.988 0.532 RESID 140 (N): H 9.213 9.213 8.683 0.530 RESID 141 (T): N 107.730 107.730 115.106 -7.376 RESID 141 (T): HA 3.853 3.853 4.326 -0.473 RESID 141 (T): C 176.410 176.410 173.682 2.728 RESID 141 (T): CA 61.560 61.560 61.362 0.198 RESID 141 (T): CB 69.450 69.450 70.101 -0.651 RESID 141 (T): H 7.003 7.003 7.112 -0.109 RESID 142 (I): N 129.530 129.530 126.130 3.400 RESID 142 (I): HA 3.976 3.976 4.006 -0.030 RESID 142 (I): C 176.020 176.020 176.123 -0.103 RESID 142 (I): CA 62.150 62.150 61.748 0.402 RESID 142 (I): CB 37.890 37.890 38.533 -0.643 RESID 142 (I): H 9.030 9.030 8.420 0.610 RESID 143 (S): N 124.630 124.630 124.054 0.576 RESID 143 (S): HA 4.481 4.481 4.686 -0.205 RESID 143 (S): C 172.920 172.920 173.386 -0.466 RESID 143 (S): CA 57.120 57.120 58.300 -1.180 RESID 143 (S): CB 60.710 60.710 64.508 -3.798 RESID 143 (S): H 8.709 8.709 8.576 0.133 RESID 144 (K): N 126.170 126.170 124.053 2.117 RESID 144 (K): HA 4.954 4.954 4.958 -0.004 RESID 144 (K): C 175.910 175.910 175.589 0.321 RESID 144 (K): CA 54.580 54.580 55.009 -0.429 RESID 144 (K): CB 35.170 35.170 36.132 -0.962 RESID 144 (K): H 8.043 8.043 8.478 -0.435 N HA C CA CB H RESID 4 (I): 10.554 -0.055 -0.935 -0.535 0.014 1.100 RESID 5 (E): 3.398 0.022 -1.057 -1.287 -1.150 0.555 RESID 6 (E): 4.038 -0.241 1.053 0.087 -1.565 0.442 RESID 7 (F): -0.167 -0.330 -1.150 -0.110 0.151 -0.650 RESID 8 (L): -0.799 -0.109 0.663 -0.096 -0.127 -0.094 RESID 9 (T): -2.765 0.046 -0.577 -2.003 0.739 0.978 RESID 10 (A): -4.806 0.062 1.268 0.011 -0.378 -0.252 RESID 11 (E): 0.714 -0.127 0.266 0.273 -0.140 -0.501 RESID 12 (E): 1.762 -0.392 -0.654 0.341 0.788 -0.465 RESID 13 (E): -2.164 -0.332 -0.588 1.018 -0.440 -0.015 RESID 14 (K): -1.569 -0.099 -0.898 -0.324 -0.212 -0.563 RESID 15 (A): -2.016 -0.011 0.754 -0.129 -0.648 -0.171 RESID 16 (I): 0.535 -0.207 -1.041 0.949 -0.817 0.130 RESID 17 (V): 0.004 -0.032 0.544 0.397 -0.272 -0.350 RESID 18 (D): 0.945 -0.129 0.167 0.007 -0.828 0.380 RESID 19 (A): 0.472 0.070 1.237 0.343 -0.691 0.361 RESID 20 (I): 3.125 -0.245 -1.124 1.127 0.305 0.456 RESID 21 (R): 0.912 -0.091 0.991 -0.524 -0.939 0.577 RESID 22 (D): 0.213 -0.269 2.181 1.009 -0.773 0.339 RESID 23 (A): 3.759 0.009 1.322 1.236 -0.641 0.916 RESID 24 (E): -2.843 -0.054 -1.478 -0.357 -1.006 0.543 RESID 25 (K): 0.163 -0.317 -0.115 -0.855 0.294 -0.687 RESID 26 (N): -0.792 -0.045 0.249 -0.264 -0.952 0.102 RESID 27 (T): 0.890 0.610 -2.416 -3.739 0.503 -0.025 RESID 28 (S): 0.981 0.078 2.073 -0.227 1.601 -0.764 RESID 29 (G): 2.366 ----- -1.789 0.691 ----- 1.579 RESID 30 (E): -4.060 -0.083 -1.074 -0.993 1.680 -1.296 RESID 31 (I): -3.839 0.470 0.107 -0.679 3.142 0.473 RESID 32 (R): -5.340 0.124 -1.144 2.307 1.422 -0.284 RESID 33 (V): 1.578 0.376 -0.881 -1.297 1.879 -0.126 RESID 34 (H): -0.651 0.503 -0.188 0.186 3.783 -0.321 RESID 35 (L): -3.282 0.008 0.471 -1.382 -0.789 -0.155 RESID 36 (E): -7.951 0.038 -0.910 -1.276 -1.393 0.038 RESID 37 (K): -0.433 -0.476 -1.245 2.177 -0.135 0.465 RESID 38 (T): -1.814 -0.115 -1.324 -1.275 -0.131 -0.231 RESID 39 (S): -4.155 -0.201 1.029 -0.156 -0.325 -0.588 RESID 40 (E): 1.375 -0.205 -0.355 0.783 -0.168 0.206 RESID 41 (I): 0.538 0.036 0.467 0.533 -0.058 0.126 RESID 42 (D): 1.134 -0.536 0.002 1.179 1.398 -0.326 RESID 43 (V): -1.312 0.015 -1.893 -0.354 -0.780 -0.402 RESID 44 (F): 0.751 -0.195 0.553 0.797 0.040 -0.016 RESID 45 (D): 0.611 0.029 0.119 -0.138 -2.561 -1.144 RESID 46 (R): 0.267 -0.067 -1.269 -2.073 -1.494 0.236 RESID 47 (A): -0.766 -0.564 -1.014 0.140 -0.629 -0.142 RESID 48 (M): -3.019 -0.942 0.300 -0.096 0.686 -0.397 RESID 49 (D): 1.525 0.065 0.120 -0.084 -0.621 -0.245 RESID 50 (V): 2.106 -0.414 -1.204 0.570 -1.268 0.309 RESID 51 (F): -0.735 -0.487 -0.401 0.049 0.096 -0.222 RESID 52 (H): -3.296 -0.544 0.822 1.076 -1.584 -0.881 RESID 53 (N): 5.996 -0.233 0.629 0.601 -0.342 0.770 RESID 54 (L): -0.871 -0.188 -0.122 -0.676 0.974 0.458 RESID 55 (K): 1.396 0.009 0.242 -0.775 -1.650 0.290 RESID 56 (M): -1.973 -0.386 -2.864 -1.732 -3.145 -0.209 RESID 57 (D): -5.575 -0.312 -1.091 -3.331 -1.302 0.312 RESID 58 (N): 1.624 0.106 -0.741 -0.357 -0.014 -0.698 RESID 59 (T): -1.341 -0.073 0.920 -0.125 -0.577 -0.212 RESID 60 (K): 5.341 -0.321 1.769 1.044 0.367 1.588 RESID 61 (L): -2.926 -0.051 -0.634 -1.846 -1.802 0.699 RESID 62 (Q): 3.378 -0.363 0.277 -0.309 0.687 -0.362 RESID 63 (N): -1.519 -0.464 -0.664 -1.317 -3.760 0.426 RESID 64 (G): -2.243 ----- -0.020 -0.321 ----- 0.892 RESID 65 (V): -4.863 0.211 -1.529 -0.622 0.849 -0.199 RESID 66 (L): -0.876 -0.468 0.182 -1.238 1.008 -0.251 RESID 67 (I): -1.349 -0.303 -1.582 0.759 -0.485 -0.210 RESID 68 (Y): -0.369 -0.182 0.112 -1.045 1.454 0.650 RESID 69 (V): -1.538 -0.250 -1.308 0.483 -1.243 -0.258 RESID 70 (A): 0.708 -0.654 -0.558 -0.708 -2.499 -0.641 RESID 71 (V): 1.505 -0.787 1.561 0.875 0.438 0.431 RESID 72 (E): -2.133 -0.293 -0.511 0.661 -0.712 1.085 RESID 73 (D): -2.113 -0.193 -0.107 -0.032 0.294 -1.280 RESID 74 (K): -1.127 -0.582 -0.241 -0.307 -1.761 0.329 RESID 75 (T): -4.270 0.237 -1.469 -0.859 1.727 0.214 RESID 76 (F): -9.847 0.831 -0.573 -0.986 3.126 -0.223 RESID 77 (V): -1.232 -0.428 -1.384 0.141 1.298 0.354 RESID 78 (I): 3.210 -0.584 -0.478 -0.318 -2.308 -0.118 RESID 79 (Y): 2.976 -0.606 -0.663 -0.181 -1.773 -0.051 RESID 80 (G): 0.760 ----- -1.755 -0.475 ----- -0.048 RESID 81 (D): -6.868 0.039 -0.852 -1.905 -1.733 -1.074 RESID 82 (K): -2.385 -0.131 -2.272 -0.524 1.354 0.458 RESID 83 (G): -1.900 ----- 0.647 -0.779 ----- 0.234 RESID 84 (I): -5.679 0.069 -0.615 -1.950 0.890 -0.472 RESID 85 (N): 1.176 -0.342 -0.052 0.614 0.006 -0.418 RESID 86 (D): -3.083 -0.246 -0.213 0.169 -0.196 0.312 RESID 87 (V): -8.351 0.335 0.079 -1.896 0.813 -0.688 RESID 88 (V): 0.673 -0.398 1.518 1.509 -0.927 -0.840 RESID 89 (S): -0.047 -0.240 0.632 0.871 -1.621 -0.566 RESID 90 (D): -1.133 -0.039 -1.304 -1.040 0.122 -0.233 RESID 91 (D): -1.051 -0.115 0.171 -3.157 -0.341 -0.467 RESID 92 (F): 2.655 -0.641 0.192 1.212 0.689 -0.166 RESID 93 (W): -5.905 0.150 -1.597 -3.654 0.671 0.587 RESID 94 (D): 2.551 -0.233 0.020 0.947 -1.496 -0.802 RESID 95 (T): -0.254 -0.059 1.120 -0.162 -0.514 0.995 RESID 96 (T): 4.384 -0.114 -1.111 1.411 -0.275 0.211 RESID 97 (R): -0.973 -0.194 -0.453 0.403 -0.382 0.809 RESID 98 (N): -1.854 -0.150 -0.873 0.306 0.128 0.379 RESID 99 (A): -3.018 -0.049 0.625 -0.197 -0.582 -0.391 RESID 100 (I): -2.843 -0.244 0.469 -0.748 0.226 -0.303 RESID 101 (Q): -0.624 0.236 -0.377 0.002 0.015 0.247 RESID 102 (L): -2.301 -0.076 0.374 0.155 0.477 0.505 RESID 103 (Q): -4.470 0.262 1.064 -1.875 -1.114 -1.023 RESID 104 (F): 2.472 -0.414 2.362 -1.856 -2.456 0.511 RESID 105 (K): 0.416 0.064 -1.357 -0.292 -0.322 0.082 RESID 106 (Q): -1.010 0.192 -1.647 -2.256 0.162 -0.633 RESID 107 (G): 1.518 ----- -0.796 0.547 ----- -0.497 RESID 108 (N): -0.898 -0.099 -0.380 0.336 -0.057 -0.325 RESID 109 (F): -0.325 0.511 -0.266 0.028 0.210 0.192 RESID 110 (K): -1.009 -0.272 -1.085 -0.250 -2.150 0.236 RESID 111 (Q): 0.559 -0.570 -0.914 -1.187 0.018 0.430 RESID 112 (G): -4.205 ----- -2.282 1.854 ----- 0.175 RESID 113 (L): -3.365 -0.135 -1.397 0.395 -0.085 -0.510 RESID 114 (V): -1.743 -0.212 -0.549 0.579 -0.018 -0.176 RESID 115 (D): 0.434 -0.102 1.312 -0.314 -0.582 0.216 RESID 116 (G): -0.841 ----- -2.435 -0.005 ----- 0.318 RESID 117 (I): 1.127 -0.384 -1.299 3.139 0.983 0.682 RESID 118 (E): -1.603 0.140 1.334 -0.549 -0.020 0.183 RESID 119 (K): -0.514 -0.140 0.083 -0.265 -0.333 -0.354 RESID 120 (A): 2.762 0.264 0.516 -0.086 -0.982 0.781 RESID 121 (G): -2.247 ----- -1.471 0.653 ----- 0.113 RESID 122 (M): -3.696 0.066 0.365 -1.565 -0.533 -1.087 RESID 123 (A): 2.957 -0.280 0.506 0.193 -1.066 0.479 RESID 124 (L): -3.520 0.000 0.229 -0.065 1.044 0.041 RESID 125 (A): 0.281 -0.526 -1.332 0.621 0.749 -0.811 RESID 126 (K): -5.116 -0.294 -1.451 -0.371 0.012 -0.822 RESID 127 (Y): -3.258 -0.188 -2.163 -1.910 2.533 -0.870 RESID 128 (F): -1.080 -0.126 -1.374 -0.052 -1.345 0.016 RESID 129 (P): ----- 0.003 -0.867 0.831 -0.476 ----- RESID 130 (W): -4.540 -0.515 -0.588 1.428 -1.051 -0.859 RESID 131 (K): -2.025 -0.125 -1.408 -1.190 0.755 0.264 RESID 132 (K): -5.655 -0.149 0.578 0.031 -0.616 -0.557 RESID 133 (D): -1.954 -0.245 -0.011 -1.038 -1.766 -0.316 RESID 134 (D): -2.374 -0.446 -0.434 1.748 0.949 -0.076 RESID 135 (I): 3.512 -0.105 1.647 -1.241 1.267 0.133 RESID 136 (D): 3.596 0.889 -0.135 -1.387 -2.872 0.341 RESID 137 (E): 1.630 -0.619 -0.266 3.002 2.187 -0.148 RESID 138 (L): -4.761 0.351 -1.046 -1.770 -1.764 0.718 RESID 139 (P): ----- -0.278 1.404 0.190 -0.203 ----- RESID 140 (N): 1.131 -0.038 -0.359 -0.432 0.532 0.530 RESID 141 (T): -7.376 -0.473 2.728 0.198 -0.651 -0.109 RESID 142 (I): 3.400 -0.030 -0.103 0.402 -0.643 0.610 RESID 143 (S): 0.576 -0.205 -0.466 -1.180 -3.798 0.133 RESID 144 (K): 2.117 -0.004 0.321 -0.429 -0.962 -0.435 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 139 Average Difference: 0.785 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 150 Average Difference: 0.138 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 142 Average Difference: 0.289 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 142 Average Difference: 0.229 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 134 Average Difference: 0.243 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 139 Average Difference: 0.010 +/- 0.557 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.498 -0.181 RESID 3 (K): C 176.840 176.840 176.406 0.434 RESID 3 (K): CA 56.180 56.180 54.683 1.497 RESID 3 (K): CB 33.030 33.030 32.600 0.430 RESID 4 (I): N 122.990 122.990 126.520 -3.530 RESID 4 (I): HA 3.919 3.919 3.734 0.185 RESID 4 (I): C 176.120 176.120 176.421 -0.301 RESID 4 (I): CA 61.530 61.530 63.851 -2.321 RESID 4 (I): CB 38.040 38.040 38.450 -0.410 RESID 4 (I): H 8.391 8.391 8.992 -0.601 RESID 5 (E): N 123.430 123.430 117.859 5.571 RESID 5 (E): HA 4.116 4.116 3.935 0.181 RESID 5 (E): C 175.830 175.830 176.521 -0.691 RESID 5 (E): CA 56.900 56.900 57.400 -0.500 RESID 5 (E): CB 29.350 29.350 29.662 -0.312 RESID 5 (E): H 8.508 8.508 8.129 0.379 RESID 6 (E): N 119.490 119.490 119.343 0.147 RESID 6 (E): HA 4.128 4.128 4.276 -0.148 RESID 6 (E): C 176.270 176.270 175.648 0.622 RESID 6 (E): CA 55.700 55.700 54.369 1.331 RESID 6 (E): CB 30.190 30.190 29.463 0.727 RESID 6 (E): H 7.843 7.843 7.651 0.192 RESID 7 (F): N 121.090 121.090 120.434 0.656 RESID 7 (F): HA 4.284 4.284 4.271 0.013 RESID 7 (F): C 174.810 174.810 176.420 -1.610 RESID 7 (F): CA 59.660 59.660 60.827 -1.167 RESID 7 (F): CB 39.990 39.990 39.128 0.862 RESID 7 (F): H 8.092 8.092 8.063 0.029 RESID 8 (L): N 116.700 116.700 116.641 0.059 RESID 8 (L): HA 4.792 4.792 4.667 0.125 RESID 8 (L): C 176.940 176.940 175.915 1.025 RESID 8 (L): CA 52.730 52.730 53.494 -0.764 RESID 8 (L): CB 45.650 45.650 44.718 0.932 RESID 8 (L): H 7.721 7.721 7.935 -0.214 RESID 9 (T): N 113.700 113.700 116.045 -2.345 RESID 9 (T): HA 4.397 4.397 4.456 -0.059 RESID 9 (T): C 175.410 175.410 175.964 -0.554 RESID 9 (T): CA 60.650 60.650 62.066 -1.416 RESID 9 (T): CB 70.800 70.800 70.115 0.685 RESID 9 (T): H 9.224 9.224 8.189 1.035 RESID 10 (A): N 123.350 123.350 126.551 -3.201 RESID 10 (A): HA 4.036 4.036 3.959 0.077 RESID 10 (A): C 181.050 181.050 179.753 1.297 RESID 10 (A): CA 55.500 55.500 55.574 -0.074 RESID 10 (A): CB 17.914 17.914 18.378 -0.464 RESID 10 (A): H 8.881 8.881 9.169 -0.288 RESID 11 (E): N 117.680 117.680 117.676 0.004 RESID 11 (E): HA 3.949 3.949 4.073 -0.124 RESID 11 (E): C 179.500 179.500 179.202 0.298 RESID 11 (E): CA 59.490 59.490 59.584 -0.094 RESID 11 (E): CB 29.120 29.120 29.387 -0.267 RESID 11 (E): H 8.460 8.460 8.915 -0.455 RESID 12 (E): N 121.860 121.860 118.856 3.004 RESID 12 (E): HA 3.818 3.818 4.202 -0.384 RESID 12 (E): C 178.130 178.130 179.067 -0.937 RESID 12 (E): CA 59.210 59.210 58.836 0.374 RESID 12 (E): CB 30.800 30.800 29.466 1.334 RESID 12 (E): H 7.698 7.698 8.025 -0.327 RESID 13 (E): N 118.170 118.170 120.476 -2.306 RESID 13 (E): HA 3.640 3.640 4.032 -0.392 RESID 13 (E): C 178.070 178.070 178.808 -0.738 RESID 13 (E): CA 60.539 60.539 59.279 1.260 RESID 13 (E): CB 29.130 29.130 29.585 -0.456 RESID 13 (E): H 8.493 8.493 8.416 0.077 RESID 14 (K): N 117.980 117.980 119.842 -1.862 RESID 14 (K): HA 3.887 3.887 3.962 -0.075 RESID 14 (K): C 177.420 177.420 178.522 -1.102 RESID 14 (K): CA 59.350 59.350 59.651 -0.301 RESID 14 (K): CB 32.200 32.200 32.437 -0.237 RESID 14 (K): H 7.650 7.650 8.435 -0.785 RESID 15 (A): N 119.210 119.210 121.541 -2.331 RESID 15 (A): HA 4.098 4.098 4.081 0.017 RESID 15 (A): C 180.550 180.550 179.893 0.657 RESID 15 (A): CA 54.600 54.600 54.896 -0.296 RESID 15 (A): CB 17.790 17.790 18.411 -0.621 RESID 15 (A): H 7.362 7.362 7.476 -0.114 RESID 16 (I): N 119.990 119.990 118.727 1.263 RESID 16 (I): HA 3.493 3.493 3.744 -0.251 RESID 16 (I): C 176.510 176.510 177.546 -1.036 RESID 16 (I): CA 65.072 65.072 63.858 1.214 RESID 16 (I): CB 37.580 37.580 38.322 -0.742 RESID 16 (I): H 7.592 7.592 7.508 0.084 RESID 17 (V): N 121.520 121.520 122.226 -0.706 RESID 17 (V): HA 3.504 3.504 3.557 -0.053 RESID 17 (V): C 178.620 178.620 177.931 0.689 RESID 17 (V): CA 67.324 67.324 66.867 0.457 RESID 17 (V): CB 31.350 31.350 31.727 -0.377 RESID 17 (V): H 8.155 8.155 8.293 -0.138 RESID 18 (D): N 120.000 120.000 119.707 0.293 RESID 18 (D): HA 4.223 4.223 4.342 -0.119 RESID 18 (D): C 177.980 177.980 178.368 -0.388 RESID 18 (D): CA 57.050 57.050 57.715 -0.665 RESID 18 (D): CB 39.410 39.410 40.539 -1.129 RESID 18 (D): H 8.605 8.605 8.468 0.137 RESID 19 (A): N 122.620 122.620 122.819 -0.199 RESID 19 (A): HA 4.194 4.194 4.051 0.143 RESID 19 (A): C 180.720 180.720 179.427 1.293 RESID 19 (A): CA 54.970 54.970 54.992 -0.022 RESID 19 (A): CB 17.850 17.850 18.599 -0.749 RESID 19 (A): H 7.702 7.702 7.626 0.076 RESID 20 (I): N 122.620 122.620 118.588 4.032 RESID 20 (I): HA 3.309 3.309 3.656 -0.347 RESID 20 (I): C 176.740 176.740 178.194 -1.454 RESID 20 (I): CA 66.830 66.830 64.129 2.701 RESID 20 (I): CB 38.140 38.140 36.861 1.279 RESID 20 (I): H 8.234 8.234 7.636 0.598 RESID 21 (R): N 119.660 119.660 119.117 0.543 RESID 21 (R): HA 3.899 3.899 4.230 -0.331 RESID 21 (R): C 179.540 179.540 178.761 0.779 RESID 21 (R): CA 58.990 58.990 59.377 -0.387 RESID 21 (R): CB 29.020 29.020 29.923 -0.903 RESID 21 (R): H 8.212 8.212 7.758 0.454 RESID 22 (D): N 118.640 118.640 117.969 0.671 RESID 22 (D): HA 4.239 4.239 4.561 -0.322 RESID 22 (D): C 179.190 179.190 177.001 2.189 RESID 22 (D): CA 57.270 57.270 56.099 1.171 RESID 22 (D): CB 39.770 39.770 40.741 -0.971 RESID 22 (D): H 8.137 8.137 7.652 0.485 RESID 23 (A): N 126.120 126.120 123.052 3.068 RESID 23 (A): HA 4.207 4.207 4.030 0.177 RESID 23 (A): C 181.060 181.060 179.218 1.842 RESID 23 (A): CA 55.430 55.430 54.866 0.564 RESID 23 (A): CB 18.690 18.690 18.870 -0.180 RESID 23 (A): H 8.500 8.500 7.417 1.083 RESID 24 (E): N 115.460 115.460 118.458 -2.998 RESID 24 (E): HA 4.213 4.213 4.101 0.112 RESID 24 (E): C 176.390 176.390 177.589 -1.199 RESID 24 (E): CA 58.180 58.180 58.606 -0.426 RESID 24 (E): CB 28.200 28.200 29.542 -1.342 RESID 24 (E): H 8.451 8.451 8.099 0.352 RESID 25 (K): N 115.790 115.790 115.554 0.236 RESID 25 (K): HA 3.739 3.739 3.987 -0.248 RESID 25 (K): C 176.020 176.020 176.139 -0.119 RESID 25 (K): CA 56.220 56.220 57.096 -0.876 RESID 25 (K): CB 32.070 32.070 31.997 0.073 RESID 25 (K): H 7.083 7.083 7.390 -0.307 RESID 26 (N): N 115.060 115.060 115.919 -0.859 RESID 26 (N): HA 4.749 4.749 4.781 -0.032 RESID 26 (N): C 174.280 174.280 174.182 0.098 RESID 26 (N): CA 53.050 53.050 53.382 -0.332 RESID 26 (N): CB 40.410 40.410 41.476 -1.066 RESID 26 (N): H 7.931 7.931 7.984 -0.053 RESID 27 (T): N 113.430 113.430 113.364 0.066 RESID 27 (T): HA 5.507 5.507 5.100 0.407 RESID 27 (T): C 170.850 170.850 173.124 -2.274 RESID 27 (T): CA 57.130 57.130 59.692 -2.562 RESID 27 (T): CB 70.200 70.200 70.618 -0.418 RESID 27 (T): H 7.619 7.619 7.564 0.055 RESID 28 (S): N 119.450 119.450 119.452 -0.002 RESID 28 (S): HA 4.773 4.773 4.713 0.060 RESID 28 (S): C 176.330 176.330 173.846 2.484 RESID 28 (S): CA 58.913 58.913 57.802 1.111 RESID 28 (S): CB 64.360 64.360 63.327 1.034 RESID 28 (S): H 7.706 7.706 8.601 -0.895 RESID 29 (G): N 111.350 111.350 108.961 2.389 RESID 29 (G): C 171.210 171.210 172.704 -1.494 RESID 29 (G): CA 44.643 44.643 45.008 -0.365 RESID 29 (G): H 9.011 9.011 7.226 1.785 RESID 30 (E): N 120.620 120.620 120.549 0.071 RESID 30 (E): HA 4.867 4.867 4.788 0.079 RESID 30 (E): C 174.500 174.500 175.619 -1.119 RESID 30 (E): CA 54.320 54.320 54.992 -0.673 RESID 30 (E): CB 34.030 34.030 31.643 2.387 RESID 30 (E): H 6.897 6.897 8.390 -1.493 RESID 31 (I): N 121.650 121.650 124.154 -2.504 RESID 31 (I): HA 5.171 5.171 4.634 0.537 RESID 31 (I): C 175.550 175.550 175.300 0.250 RESID 31 (I): CA 59.740 59.740 60.568 -0.828 RESID 31 (I): CB 42.520 42.520 40.300 2.220 RESID 31 (I): H 8.546 8.546 8.644 -0.098 RESID 32 (R): N 121.690 121.690 123.451 -1.761 RESID 32 (R): HA 4.951 4.951 4.817 0.134 RESID 32 (R): C 173.740 173.740 174.197 -0.457 RESID 32 (R): CA 55.220 55.220 54.745 0.475 RESID 32 (R): CB 34.720 34.720 35.081 -0.361 RESID 32 (R): H 8.751 8.751 8.724 0.027 RESID 33 (V): N 120.770 120.770 120.635 0.135 RESID 33 (V): HA 4.972 4.972 4.712 0.260 RESID 33 (V): C 173.790 173.790 173.918 -0.128 RESID 33 (V): CA 59.700 59.700 61.135 -1.435 RESID 33 (V): CB 34.820 34.820 34.802 0.018 RESID 33 (V): H 8.617 8.617 8.937 -0.320 RESID 34 (H): N 125.000 125.000 126.731 -1.731 RESID 34 (H): HA 5.743 5.743 5.312 0.431 RESID 34 (H): C 172.790 172.790 173.037 -0.247 RESID 34 (H): CA 54.370 54.370 53.844 0.526 RESID 34 (H): CB 36.840 36.840 32.371 4.469 RESID 34 (H): H 8.552 8.552 9.219 -0.667 RESID 35 (L): N 124.400 124.400 128.580 -4.180 RESID 35 (L): HA 4.800 4.800 4.640 0.160 RESID 35 (L): C 174.490 174.490 174.217 0.273 RESID 35 (L): CA 52.190 52.190 53.894 -1.704 RESID 35 (L): CB 44.880 44.880 44.984 -0.104 RESID 35 (L): H 8.006 8.006 8.038 -0.032 RESID 36 (E): N 116.112 116.112 124.292 -8.180 RESID 36 (E): HA 4.573 4.573 4.575 -0.002 RESID 36 (E): C 174.350 174.350 175.007 -0.657 RESID 36 (E): CA 54.130 54.130 55.252 -1.122 RESID 36 (E): CB 31.960 31.960 33.383 -1.423 RESID 36 (E): H 8.235 8.235 8.333 -0.098 RESID 37 (K): N 121.210 121.210 120.143 1.067 RESID 37 (K): HA 3.731 3.731 4.292 -0.561 RESID 37 (K): C 175.200 175.200 176.712 -1.512 RESID 37 (K): CA 61.410 61.410 58.448 2.962 RESID 37 (K): CB 33.090 33.090 32.915 0.175 RESID 37 (K): H 9.055 9.055 8.466 0.589 RESID 38 (T): N 107.310 107.310 110.248 -2.938 RESID 38 (T): HA 4.448 4.448 4.723 -0.275 RESID 38 (T): C 171.420 171.420 174.438 -3.018 RESID 38 (T): CA 59.530 59.530 59.937 -0.407 RESID 38 (T): CB 69.570 69.570 70.631 -1.061 RESID 38 (T): H 7.480 7.480 7.827 -0.347 RESID 39 (S): N 116.050 116.050 116.463 -0.413 RESID 39 (S): HA 4.641 4.641 4.737 -0.096 RESID 39 (S): C 175.590 175.590 174.561 1.029 RESID 39 (S): CA 57.340 57.340 57.372 -0.032 RESID 39 (S): CB 64.560 64.560 64.717 -0.157 RESID 39 (S): H 8.177 8.177 8.477 -0.300 RESID 40 (E): N 124.630 124.630 121.291 3.339 RESID 40 (E): HA 4.118 4.118 4.299 -0.181 RESID 40 (E): C 176.520 176.520 175.804 0.716 RESID 40 (E): CA 58.100 58.100 57.702 0.398 RESID 40 (E): CB 29.950 29.950 29.959 -0.008 RESID 40 (E): H 8.905 8.905 8.959 -0.054 RESID 41 (I): N 113.290 113.290 114.906 -1.616 RESID 41 (I): HA 4.460 4.460 4.358 0.102 RESID 41 (I): C 175.350 175.350 174.609 0.741 RESID 41 (I): CA 59.490 59.490 59.018 0.472 RESID 41 (I): CB 40.150 40.150 40.143 0.007 RESID 41 (I): H 7.446 7.446 7.402 0.044 RESID 42 (D): N 122.230 122.230 121.625 0.605 RESID 42 (D): HA 4.280 4.280 4.865 -0.585 RESID 42 (D): C 177.430 177.430 177.327 0.103 RESID 42 (D): CA 55.360 55.360 53.951 1.409 RESID 42 (D): CB 42.690 42.690 41.595 1.095 RESID 42 (D): H 8.271 8.271 8.476 -0.205 RESID 43 (V): N 122.150 122.150 123.571 -1.421 RESID 43 (V): HA 3.569 3.569 3.493 0.076 RESID 43 (V): C 175.780 175.780 177.675 -1.895 RESID 43 (V): CA 65.420 65.420 65.725 -0.305 RESID 43 (V): CB 31.300 31.300 32.092 -0.791 RESID 43 (V): H 8.160 8.160 8.597 -0.437 RESID 44 (F): N 121.770 121.770 120.886 0.884 RESID 44 (F): HA 3.892 3.892 4.163 -0.271 RESID 44 (F): C 177.140 177.140 176.742 0.398 RESID 44 (F): CA 62.190 62.190 61.427 0.763 RESID 44 (F): CB 38.350 38.350 38.249 0.100 RESID 44 (F): H 8.101 8.101 8.202 -0.101 RESID 45 (D): N 119.540 119.540 118.706 0.834 RESID 45 (D): HA 4.106 4.106 4.129 -0.023 RESID 45 (D): C 178.380 178.380 178.401 -0.021 RESID 45 (D): CA 57.010 57.010 57.094 -0.084 RESID 45 (D): CB 37.900 37.900 40.390 -2.490 RESID 45 (D): H 7.317 7.317 8.454 -1.137 RESID 46 (R): N 119.920 119.920 119.927 -0.007 RESID 46 (R): HA 3.733 3.733 3.864 -0.131 RESID 46 (R): C 176.750 176.750 178.105 -1.355 RESID 46 (R): CA 57.136 57.136 59.306 -2.170 RESID 46 (R): CB 28.590 28.590 30.145 -1.555 RESID 46 (R): H 8.246 8.246 8.040 0.206 RESID 47 (A): N 120.910 120.910 121.803 -0.893 RESID 47 (A): HA 3.048 3.048 3.779 -0.731 RESID 47 (A): C 177.810 177.810 178.938 -1.128 RESID 47 (A): CA 55.010 55.010 55.009 0.001 RESID 47 (A): CB 17.400 17.400 18.166 -0.766 RESID 47 (A): H 7.803 7.803 8.002 -0.199 RESID 48 (M): N 115.800 115.800 118.475 -2.675 RESID 48 (M): HA 2.568 2.568 3.467 -0.899 RESID 48 (M): C 177.790 177.790 177.673 0.117 RESID 48 (M): CA 58.910 58.910 59.187 -0.277 RESID 48 (M): CB 32.750 32.750 32.132 0.619 RESID 48 (M): H 7.148 7.148 7.709 -0.561 RESID 49 (D): N 121.130 121.130 119.508 1.622 RESID 49 (D): HA 4.326 4.326 4.282 0.044 RESID 49 (D): C 178.960 178.960 178.666 0.294 RESID 49 (D): CA 57.330 57.330 57.627 -0.296 RESID 49 (D): CB 40.180 40.180 40.895 -0.715 RESID 49 (D): H 7.656 7.656 8.022 -0.366 RESID 50 (V): N 122.030 122.030 120.142 1.888 RESID 50 (V): HA 3.150 3.150 3.562 -0.412 RESID 50 (V): C 176.610 176.610 177.725 -1.115 RESID 50 (V): CA 66.980 66.980 66.415 0.566 RESID 50 (V): CB 30.450 30.450 31.669 -1.219 RESID 50 (V): H 8.506 8.506 8.194 0.312 RESID 51 (F): N 120.010 120.010 120.978 -0.968 RESID 51 (F): HA 3.701 3.701 4.095 -0.394 RESID 51 (F): C 176.990 176.990 176.791 0.199 RESID 51 (F): CA 61.610 61.610 62.209 -0.599 RESID 51 (F): CB 39.350 39.350 39.361 -0.011 RESID 51 (F): H 8.236 8.236 8.332 -0.096 RESID 52 (H): N 114.400 114.400 117.336 -2.936 RESID 52 (H): HA 4.322 4.322 4.632 -0.310 RESID 52 (H): C 179.389 179.389 177.820 1.569 RESID 52 (H): CA 59.670 59.670 58.977 0.693 RESID 52 (H): CB 28.380 28.380 29.978 -1.598 RESID 52 (H): H 7.595 7.595 8.291 -0.696 RESID 53 (N): N 125.300 125.300 118.656 6.644 RESID 53 (N): HA 4.346 4.346 4.565 -0.219 RESID 53 (N): C 177.560 177.560 177.203 0.357 RESID 53 (N): CA 56.260 56.260 55.528 0.732 RESID 53 (N): CB 38.020 38.020 38.285 -0.265 RESID 53 (N): H 9.216 9.216 8.416 0.800 RESID 54 (L): N 117.070 117.070 117.785 -0.715 RESID 54 (L): HA 4.114 4.114 4.227 -0.113 RESID 54 (L): C 175.780 175.780 175.821 -0.041 RESID 54 (L): CA 54.400 54.400 55.172 -0.772 RESID 54 (L): CB 42.810 42.810 42.178 0.632 RESID 54 (L): H 8.270 8.270 7.720 0.550 RESID 55 (K): N 116.580 116.580 114.035 2.545 RESID 55 (K): HA 3.954 3.954 3.813 0.141 RESID 55 (K): C 177.650 177.650 177.251 0.399 RESID 55 (K): CA 56.630 56.630 56.791 -0.161 RESID 55 (K): CB 28.110 28.110 29.832 -1.722 RESID 55 (K): H 7.953 7.953 7.149 0.804 RESID 56 (M): N 114.460 114.460 116.116 -1.656 RESID 56 (M): HA 3.624 3.624 3.983 -0.359 RESID 56 (M): C 174.010 174.010 176.829 -2.819 RESID 56 (M): CA 56.800 56.800 58.563 -1.763 RESID 56 (M): CB 28.620 28.620 31.767 -3.147 RESID 56 (M): H 7.496 7.496 7.289 0.207 RESID 57 (D): N 113.610 113.610 118.218 -4.608 RESID 57 (D): HA 4.490 4.490 4.611 -0.121 RESID 57 (D): C 176.060 176.060 177.147 -1.087 RESID 57 (D): CA 53.030 53.030 56.084 -3.054 RESID 57 (D): CB 38.940 38.940 40.076 -1.136 RESID 57 (D): H 8.921 8.921 8.126 0.795 RESID 58 (N): N 119.880 119.880 118.709 1.171 RESID 58 (N): HA 4.885 4.885 4.624 0.261 RESID 58 (N): C 174.060 174.060 174.519 -0.459 RESID 58 (N): CA 52.190 52.190 52.922 -0.732 RESID 58 (N): CB 37.230 37.230 37.809 -0.579 RESID 58 (N): H 7.070 7.070 7.542 -0.472 RESID 59 (T): N 108.570 108.570 111.108 -2.538 RESID 59 (T): HA 4.449 4.449 4.617 -0.168 RESID 59 (T): C 175.810 175.810 174.450 1.360 RESID 59 (T): CA 59.600 59.600 60.172 -0.572 RESID 59 (T): CB 70.900 70.900 71.949 -1.049 RESID 59 (T): H 7.636 7.636 7.849 -0.213 RESID 60 (K): N 126.400 126.400 125.763 0.637 RESID 60 (K): HA 3.923 3.923 4.143 -0.220 RESID 60 (K): C 179.030 179.030 176.759 2.271 RESID 60 (K): CA 59.600 59.600 59.051 0.548 RESID 60 (K): CB 32.480 32.480 32.494 -0.014 RESID 60 (K): H 10.322 10.322 8.886 1.436 RESID 61 (L): N 114.780 114.780 116.597 -1.817 RESID 61 (L): HA 4.430 4.430 4.442 -0.012 RESID 61 (L): C 175.660 175.660 176.012 -0.352 RESID 61 (L): CA 52.830 52.830 54.167 -1.337 RESID 61 (L): CB 40.470 40.470 42.544 -2.074 RESID 61 (L): H 8.555 8.555 7.944 0.611 RESID 62 (Q): N 116.490 116.490 113.961 2.529 RESID 62 (Q): HA 3.715 3.715 4.003 -0.287 RESID 62 (Q): C 175.060 175.060 174.897 0.163 RESID 62 (Q): CA 56.440 56.440 56.435 0.005 RESID 62 (Q): CB 26.480 26.480 26.322 0.158 RESID 62 (Q): H 7.526 7.526 7.816 -0.290 RESID 63 (N): N 114.760 114.760 115.208 -0.448 RESID 63 (N): HA 4.352 4.352 4.820 -0.468 RESID 63 (N): C 173.790 173.790 175.283 -1.493 RESID 63 (N): CA 50.680 50.680 52.408 -1.728 RESID 63 (N): CB 35.110 35.110 38.991 -3.881 RESID 63 (N): H 8.243 8.243 7.807 0.436 RESID 64 (G): N 105.820 105.820 108.077 -2.257 RESID 64 (G): C 172.650 172.650 173.150 -0.500 RESID 64 (G): CA 44.136 44.136 45.250 -1.114 RESID 64 (G): H 8.618 8.618 7.702 0.916 RESID 65 (V): N 120.490 120.490 126.538 -6.048 RESID 65 (V): HA 4.814 4.814 4.298 0.516 RESID 65 (V): C 172.610 172.610 174.245 -1.635 RESID 65 (V): CA 60.890 60.890 61.797 -0.907 RESID 65 (V): CB 35.570 35.570 33.859 1.711 RESID 65 (V): H 9.053 9.053 9.244 -0.191 RESID 66 (L): N 127.740 127.740 129.056 -1.316 RESID 66 (L): HA 5.097 5.097 5.378 -0.281 RESID 66 (L): C 175.120 175.120 174.856 0.264 RESID 66 (L): CA 51.870 51.870 53.427 -1.557 RESID 66 (L): CB 47.520 47.520 46.574 0.946 RESID 66 (L): H 9.245 9.245 9.091 0.154 RESID 67 (I): N 126.030 126.030 127.716 -1.686 RESID 67 (I): HA 4.484 4.484 4.744 -0.260 RESID 67 (I): C 173.290 173.290 174.817 -1.527 RESID 67 (I): CA 61.090 61.090 60.501 0.589 RESID 67 (I): CB 37.480 37.480 38.234 -0.755 RESID 67 (I): H 8.974 8.974 9.019 -0.045 RESID 68 (Y): N 129.400 129.400 130.278 -0.878 RESID 68 (Y): HA 4.887 4.887 5.180 -0.293 RESID 68 (Y): C 174.140 174.140 173.931 0.209 RESID 68 (Y): CA 56.990 56.990 57.629 -0.639 RESID 68 (Y): CB 40.790 40.790 39.779 1.011 RESID 68 (Y): H 8.999 8.999 9.189 -0.190 RESID 69 (V): N 126.790 126.790 128.495 -1.705 RESID 69 (V): HA 4.401 4.401 4.737 -0.336 RESID 69 (V): C 172.350 172.350 173.594 -1.244 RESID 69 (V): CA 60.810 60.810 60.469 0.341 RESID 69 (V): CB 34.360 34.360 35.607 -1.247 RESID 69 (V): H 8.378 8.378 8.717 -0.339 RESID 70 (A): N 129.770 129.770 129.565 0.205 RESID 70 (A): HA 4.592 4.592 5.142 -0.550 RESID 70 (A): C 177.620 177.620 178.105 -0.485 RESID 70 (A): CA 49.210 49.210 49.883 -0.673 RESID 70 (A): CB 17.470 17.470 19.533 -2.063 RESID 70 (A): H 8.078 8.078 8.773 -0.695 RESID 71 (V): N 120.880 120.880 120.809 0.071 RESID 71 (V): HA 2.847 2.847 3.469 -0.622 RESID 71 (V): C 178.310 178.310 176.534 1.776 RESID 71 (V): CA 66.030 66.030 64.642 1.388 RESID 71 (V): CB 32.110 32.110 31.161 0.949 RESID 71 (V): H 8.597 8.597 8.616 -0.019 RESID 72 (E): N 119.350 119.350 120.108 -0.758 RESID 72 (E): HA 3.955 3.955 4.241 -0.286 RESID 72 (E): C 177.650 177.650 177.756 -0.106 RESID 72 (E): CA 59.260 59.260 58.645 0.615 RESID 72 (E): CB 28.940 28.940 29.459 -0.519 RESID 72 (E): H 9.107 9.107 7.725 1.382 RESID 73 (D): N 115.250 115.250 117.436 -2.186 RESID 73 (D): HA 4.544 4.544 4.680 -0.136 RESID 73 (D): C 175.460 175.460 175.960 -0.500 RESID 73 (D): CA 54.030 54.030 54.064 -0.034 RESID 73 (D): CB 41.350 41.350 40.947 0.403 RESID 73 (D): H 7.039 7.039 8.008 -0.969 RESID 74 (K): N 115.850 115.850 117.204 -1.354 RESID 74 (K): HA 3.502 3.502 3.859 -0.357 RESID 74 (K): C 174.920 174.920 175.519 -0.599 RESID 74 (K): CA 57.180 57.180 57.432 -0.252 RESID 74 (K): CB 29.100 29.100 30.964 -1.864 RESID 74 (K): H 8.012 8.012 8.017 -0.005 RESID 75 (T): N 111.710 111.710 108.956 2.754 RESID 75 (T): HA 4.725 4.725 4.981 -0.256 RESID 75 (T): C 172.150 172.150 173.002 -0.852 RESID 75 (T): CA 60.740 60.740 60.130 0.610 RESID 75 (T): CB 70.900 70.900 71.414 -0.514 RESID 75 (T): H 7.763 7.763 7.808 -0.045 RESID 76 (F): N 117.220 117.220 118.166 -0.946 RESID 76 (F): HA 5.968 5.968 5.698 0.270 RESID 76 (F): C 173.250 173.250 173.612 -0.362 RESID 76 (F): CA 54.920 54.920 56.049 -1.129 RESID 76 (F): CB 42.780 42.780 41.978 0.802 RESID 76 (F): H 7.992 7.992 7.795 0.197 RESID 77 (V): N 120.030 120.030 121.157 -1.127 RESID 77 (V): HA 4.015 4.015 4.566 -0.551 RESID 77 (V): C 173.310 173.310 174.632 -1.322 RESID 77 (V): CA 60.840 60.840 60.814 0.026 RESID 77 (V): CB 37.410 37.410 36.305 1.105 RESID 77 (V): H 9.447 9.447 9.262 0.185 RESID 78 (I): N 125.240 125.240 124.872 0.368 RESID 78 (I): HA 4.433 4.433 5.137 -0.704 RESID 78 (I): C 174.090 174.090 175.281 -1.191 RESID 78 (I): CA 60.081 60.081 60.217 -0.136 RESID 78 (I): CB 38.340 38.340 39.806 -1.466 RESID 78 (I): H 8.155 8.155 8.386 -0.231 RESID 79 (Y): N 130.130 130.130 128.232 1.898 RESID 79 (Y): HA 4.422 4.422 4.926 -0.504 RESID 79 (Y): C 172.740 172.740 173.652 -0.912 RESID 79 (Y): CA 57.390 57.390 57.292 0.098 RESID 79 (Y): CB 40.820 40.820 42.541 -1.721 RESID 79 (Y): H 9.328 9.328 9.518 -0.190 RESID 80 (G): N 114.140 114.140 113.458 0.682 RESID 80 (G): C 171.090 171.090 172.830 -1.740 RESID 80 (G): CA 42.860 42.860 43.283 -0.423 RESID 80 (G): H 7.837 7.837 7.904 -0.067 RESID 81 (D): N 115.660 115.660 120.993 -5.333 RESID 81 (D): HA 4.248 4.248 4.532 -0.284 RESID 81 (D): C 176.980 176.980 177.919 -0.939 RESID 81 (D): CA 51.950 51.950 53.737 -1.787 RESID 81 (D): CB 41.260 41.260 43.280 -2.020 RESID 81 (D): H 7.633 7.633 8.527 -0.894 RESID 82 (K): N 120.470 120.470 122.411 -1.941 RESID 82 (K): HA 3.764 3.764 3.943 -0.179 RESID 82 (K): C 176.350 176.350 178.653 -2.303 RESID 82 (K): CA 59.290 59.290 60.119 -0.829 RESID 82 (K): CB 33.720 33.720 32.405 1.315 RESID 82 (K): H 9.212 9.212 8.909 0.303 RESID 83 (G): N 105.260 105.260 107.051 -1.791 RESID 83 (G): C 176.540 176.540 175.875 0.665 RESID 83 (G): CA 46.260 46.260 47.016 -0.756 RESID 83 (G): H 8.367 8.367 7.913 0.454 RESID 84 (I): N 117.510 117.510 122.855 -5.345 RESID 84 (I): HA 3.644 3.644 3.645 -0.001 RESID 84 (I): C 177.010 177.010 177.893 -0.883 RESID 84 (I): CA 63.636 63.636 65.289 -1.653 RESID 84 (I): CB 38.820 38.820 37.957 0.863 RESID 84 (I): H 7.040 7.040 7.428 -0.388 RESID 85 (N): N 117.400 117.400 116.645 0.755 RESID 85 (N): HA 4.115 4.115 4.400 -0.285 RESID 85 (N): C 176.600 176.600 176.642 -0.042 RESID 85 (N): CA 55.840 55.840 55.418 0.422 RESID 85 (N): CB 37.720 37.720 37.841 -0.121 RESID 85 (N): H 7.351 7.351 7.835 -0.484 RESID 86 (D): N 115.890 115.890 117.435 -1.545 RESID 86 (D): HA 4.391 4.391 4.756 -0.365 RESID 86 (D): C 177.240 177.240 176.518 0.722 RESID 86 (D): CA 56.260 56.260 55.307 0.953 RESID 86 (D): CB 41.200 41.200 41.339 -0.139 RESID 86 (D): H 8.377 8.377 8.222 0.155 RESID 87 (V): N 109.640 109.640 117.901 -8.261 RESID 87 (V): HA 4.473 4.473 4.276 0.197 RESID 87 (V): C 175.780 175.780 175.387 0.393 RESID 87 (V): CA 61.320 61.320 62.504 -1.184 RESID 87 (V): CB 34.170 34.170 33.799 0.371 RESID 87 (V): H 7.196 7.196 7.699 -0.503 RESID 88 (V): N 113.200 113.200 114.189 -0.989 RESID 88 (V): HA 3.789 3.789 4.121 -0.332 RESID 88 (V): C 175.760 175.760 174.317 1.443 RESID 88 (V): CA 60.640 60.640 59.418 1.222 RESID 88 (V): CB 32.970 32.970 33.773 -0.803 RESID 88 (V): H 6.921 6.921 7.910 -0.989 RESID 89 (S): N 114.460 114.460 114.179 0.281 RESID 89 (S): HA 4.546 4.546 4.758 -0.212 RESID 89 (S): C 175.720 175.720 174.905 0.815 RESID 89 (S): CA 57.330 57.330 56.691 0.639 RESID 89 (S): CB 64.500 64.500 66.081 -1.581 RESID 89 (S): H 7.738 7.738 8.333 -0.595 RESID 90 (D): N 120.250 120.250 122.631 -2.381 RESID 90 (D): HA 4.361 4.361 4.433 -0.072 RESID 90 (D): C 176.630 176.630 178.342 -1.712 RESID 90 (D): CA 57.050 57.050 57.282 -0.232 RESID 90 (D): CB 40.540 40.540 40.706 -0.167 RESID 90 (D): H 8.687 8.687 8.749 -0.062 RESID 91 (D): N 116.800 116.800 118.752 -1.952 RESID 91 (D): HA 4.605 4.605 4.671 -0.066 RESID 91 (D): C 177.610 177.610 178.320 -0.710 RESID 91 (D): CA 52.890 52.890 57.088 -4.198 RESID 91 (D): CB 40.230 40.230 40.699 -0.469 RESID 91 (D): H 8.250 8.250 8.662 -0.412 RESID 92 (F): N 122.130 122.130 121.504 0.626 RESID 92 (F): HA 3.857 3.857 4.307 -0.450 RESID 92 (F): C 177.040 177.040 177.188 -0.148 RESID 92 (F): CA 61.910 61.910 61.235 0.675 RESID 92 (F): CB 40.696 40.696 39.206 1.490 RESID 92 (F): H 7.564 7.564 7.625 -0.061 RESID 93 (W): N 113.980 113.980 119.193 -5.213 RESID 93 (W): HA 4.726 4.726 4.478 0.248 RESID 93 (W): C 176.420 176.420 178.254 -1.834 RESID 93 (W): CA 56.020 56.020 60.042 -4.022 RESID 93 (W): CB 29.990 29.990 28.881 1.109 RESID 93 (W): H 8.532 8.532 8.114 0.418 RESID 94 (D): N 122.120 122.120 119.612 2.508 RESID 94 (D): HA 4.228 4.228 4.431 -0.203 RESID 94 (D): C 178.550 178.550 178.585 -0.035 RESID 94 (D): CA 59.120 59.120 58.128 0.992 RESID 94 (D): CB 39.140 39.140 40.308 -1.168 RESID 94 (D): H 7.904 7.904 8.634 -0.730 RESID 95 (T): N 111.200 111.200 112.016 -0.816 RESID 95 (T): HA 4.004 4.004 3.955 0.049 RESID 95 (T): C 177.630 177.630 176.488 1.142 RESID 95 (T): CA 65.560 65.560 65.989 -0.429 RESID 95 (T): CB 68.230 68.230 68.561 -0.331 RESID 95 (T): H 8.559 8.559 7.595 0.964 RESID 96 (T): N 123.230 123.230 118.633 4.597 RESID 96 (T): HA 3.725 3.725 3.862 -0.137 RESID 96 (T): C 175.410 175.410 176.594 -1.184 RESID 96 (T): CA 68.286 68.286 66.768 1.518 RESID 96 (T): CB 68.200 68.200 68.482 -0.282 RESID 96 (T): H 7.991 7.991 7.585 0.406 RESID 97 (R): N 119.960 119.960 120.885 -0.925 RESID 97 (R): HA 3.829 3.829 4.018 -0.189 RESID 97 (R): C 178.320 178.320 178.676 -0.356 RESID 97 (R): CA 60.390 60.390 59.985 0.405 RESID 97 (R): CB 29.870 29.870 30.144 -0.274 RESID 97 (R): H 8.825 8.825 8.150 0.675 RESID 98 (N): N 115.680 115.680 118.059 -2.379 RESID 98 (N): HA 4.390 4.390 4.489 -0.099 RESID 98 (N): C 176.620 176.620 177.387 -0.767 RESID 98 (N): CA 56.050 56.050 56.483 -0.433 RESID 98 (N): CB 38.220 38.220 38.384 -0.164 RESID 98 (N): H 8.508 8.508 8.193 0.315 RESID 99 (A): N 120.830 120.830 123.611 -2.781 RESID 99 (A): HA 4.020 4.020 3.995 0.025 RESID 99 (A): C 179.800 179.800 179.717 0.083 RESID 99 (A): CA 54.770 54.770 55.039 -0.269 RESID 99 (A): CB 18.110 18.110 18.522 -0.412 RESID 99 (A): H 7.447 7.447 8.045 -0.598 RESID 100 (I): N 116.240 116.240 118.912 -2.672 RESID 100 (I): HA 3.203 3.203 3.596 -0.393 RESID 100 (I): C 178.050 178.050 177.624 0.426 RESID 100 (I): CA 64.550 64.550 64.850 -0.300 RESID 100 (I): CB 37.640 37.640 37.316 0.324 RESID 100 (I): H 7.339 7.339 7.514 -0.175 RESID 101 (Q): N 118.750 118.750 119.943 -1.193 RESID 101 (Q): HA 3.917 3.917 3.760 0.157 RESID 101 (Q): C 177.870 177.870 178.620 -0.750 RESID 101 (Q): CA 59.200 59.200 59.423 -0.223 RESID 101 (Q): CB 28.860 28.860 28.939 -0.078 RESID 101 (Q): H 8.359 8.359 8.085 0.274 RESID 102 (L): N 117.790 117.790 118.876 -1.086 RESID 102 (L): HA 3.951 3.951 4.025 -0.074 RESID 102 (L): C 179.550 179.550 179.541 0.009 RESID 102 (L): CA 58.190 58.190 57.925 0.265 RESID 102 (L): CB 42.320 42.320 41.778 0.542 RESID 102 (L): H 8.119 8.119 8.362 -0.243 RESID 103 (Q): N 113.650 113.650 117.733 -4.083 RESID 103 (Q): HA 4.426 4.426 4.151 0.275 RESID 103 (Q): C 179.680 179.680 178.859 0.821 RESID 103 (Q): CA 56.550 56.550 58.279 -1.729 RESID 103 (Q): CB 27.480 27.480 28.528 -1.048 RESID 103 (Q): H 6.636 6.636 7.658 -1.022 RESID 104 (F): N 123.740 123.740 121.087 2.653 RESID 104 (F): HA 3.895 3.895 4.309 -0.414 RESID 104 (F): C 180.130 180.130 177.881 2.249 RESID 104 (F): CA 59.760 59.760 61.423 -1.663 RESID 104 (F): CB 36.620 36.620 38.734 -2.114 RESID 104 (F): H 9.161 9.161 8.760 0.401 RESID 105 (K): N 119.280 119.280 117.614 1.666 RESID 105 (K): HA 4.126 4.126 4.110 0.016 RESID 105 (K): C 177.290 177.290 178.619 -1.329 RESID 105 (K): CA 58.913 58.913 58.871 0.042 RESID 105 (K): CB 31.920 31.920 32.168 -0.248 RESID 105 (K): H 8.519 8.519 8.311 0.208 RESID 106 (Q): N 114.530 114.530 116.215 -1.685 RESID 106 (Q): HA 4.415 4.415 4.242 0.173 RESID 106 (Q): C 175.450 175.450 177.136 -1.686 RESID 106 (Q): CA 54.850 54.850 56.716 -1.866 RESID 106 (Q): CB 30.010 30.010 29.721 0.289 RESID 106 (Q): H 6.934 6.934 7.379 -0.445 RESID 107 (G): N 106.800 106.800 107.102 -0.302 RESID 107 (G): C 173.140 173.140 173.686 -0.546 RESID 107 (G): CA 44.930 44.930 44.539 0.391 RESID 107 (G): H 7.722 7.722 8.243 -0.521 RESID 108 (N): N 120.230 120.230 120.539 -0.309 RESID 108 (N): HA 4.827 4.827 4.831 -0.004 RESID 108 (N): C 174.820 174.820 175.103 -0.283 RESID 108 (N): CA 50.520 50.520 50.685 -0.165 RESID 108 (N): CB 37.090 37.090 37.707 -0.617 RESID 108 (N): H 7.654 7.654 7.978 -0.324 RESID 109 (F): N 122.130 122.130 121.681 0.449 RESID 109 (F): HA 4.038 4.038 3.591 0.447 RESID 109 (F): C 177.270 177.270 177.564 -0.294 RESID 109 (F): CA 60.670 60.670 61.015 -0.345 RESID 109 (F): CB 38.220 38.220 38.216 0.004 RESID 109 (F): H 7.231 7.231 7.052 0.179 RESID 110 (K): N 118.670 118.670 119.959 -1.289 RESID 110 (K): HA 3.610 3.610 3.940 -0.330 RESID 110 (K): C 177.680 177.680 178.702 -1.022 RESID 110 (K): CA 60.050 60.050 60.255 -0.205 RESID 110 (K): CB 29.680 29.680 31.829 -2.149 RESID 110 (K): H 8.727 8.727 8.381 0.346 RESID 111 (Q): N 117.980 117.980 117.834 0.146 RESID 111 (Q): HA 3.491 3.491 4.053 -0.561 RESID 111 (Q): C 177.640 177.640 178.594 -0.954 RESID 111 (Q): CA 57.530 57.530 58.792 -1.262 RESID 111 (Q): CB 28.460 28.460 28.378 0.082 RESID 111 (Q): H 8.442 8.442 8.077 0.365 RESID 112 (G): N 103.740 103.740 108.078 -4.338 RESID 112 (G): C 173.970 173.970 176.178 -2.208 RESID 112 (G): CA 48.730 48.730 47.057 1.673 RESID 112 (G): H 8.196 8.196 8.433 -0.237 RESID 113 (L): N 119.640 119.640 123.179 -3.539 RESID 113 (L): HA 3.868 3.868 3.942 -0.074 RESID 113 (L): C 177.480 177.480 178.990 -1.510 RESID 113 (L): CA 58.150 58.150 58.028 0.122 RESID 113 (L): CB 41.920 41.920 42.007 -0.087 RESID 113 (L): H 7.614 7.614 8.125 -0.511 RESID 114 (V): N 118.510 118.510 120.226 -1.716 RESID 114 (V): HA 3.269 3.269 3.500 -0.231 RESID 114 (V): C 177.330 177.330 177.970 -0.640 RESID 114 (V): CA 67.787 67.787 67.340 0.447 RESID 114 (V): CB 31.600 31.600 31.597 0.003 RESID 114 (V): H 8.284 8.284 8.622 -0.338 RESID 115 (D): N 119.440 119.440 119.230 0.210 RESID 115 (D): HA 4.261 4.261 4.434 -0.173 RESID 115 (D): C 179.840 179.840 178.473 1.367 RESID 115 (D): CA 56.950 56.950 56.837 0.113 RESID 115 (D): CB 39.840 39.840 40.599 -0.759 RESID 115 (D): H 8.724 8.724 8.613 0.111 RESID 116 (G): N 107.280 107.280 108.434 -1.154 RESID 116 (G): C 174.130 174.130 176.336 -2.206 RESID 116 (G): CA 47.190 47.190 47.073 0.117 RESID 116 (G): H 8.370 8.370 7.873 0.497 RESID 117 (I): N 123.350 123.350 122.480 0.870 RESID 117 (I): HA 3.307 3.307 3.565 -0.258 RESID 117 (I): C 176.750 176.750 177.371 -0.621 RESID 117 (I): CA 66.168 66.168 65.572 0.596 RESID 117 (I): CB 37.760 37.760 37.907 -0.147 RESID 117 (I): H 8.573 8.573 8.573 -0.000 RESID 118 (E): N 119.220 119.220 120.817 -1.597 RESID 118 (E): HA 4.003 4.003 3.828 0.175 RESID 118 (E): C 180.600 180.600 178.757 1.843 RESID 118 (E): CA 59.472 59.472 60.064 -0.592 RESID 118 (E): CB 29.310 29.310 29.504 -0.194 RESID 118 (E): H 7.998 7.998 8.387 -0.389 RESID 119 (K): N 118.270 118.270 118.960 -0.690 RESID 119 (K): HA 3.897 3.897 4.025 -0.128 RESID 119 (K): C 179.040 179.040 178.965 0.075 RESID 119 (K): CA 58.090 58.090 59.352 -1.262 RESID 119 (K): CB 31.340 31.340 32.342 -1.002 RESID 119 (K): H 7.846 7.846 7.991 -0.145 RESID 120 (A): N 125.280 125.280 122.544 2.736 RESID 120 (A): HA 4.195 4.195 3.893 0.302 RESID 120 (A): C 180.230 180.230 179.483 0.747 RESID 120 (A): CA 55.040 55.040 55.055 -0.015 RESID 120 (A): CB 17.380 17.380 18.271 -0.891 RESID 120 (A): H 9.092 9.092 8.179 0.913 RESID 121 (G): N 104.130 104.130 106.328 -2.198 RESID 121 (G): C 174.930 174.930 176.458 -1.528 RESID 121 (G): CA 47.590 47.590 47.000 0.590 RESID 121 (G): H 8.606 8.606 8.480 0.126 RESID 122 (M): N 117.000 117.000 120.825 -3.825 RESID 122 (M): HA 4.183 4.183 4.116 0.067 RESID 122 (M): C 178.500 178.500 177.964 0.536 RESID 122 (M): CA 57.470 57.470 58.949 -1.479 RESID 122 (M): CB 32.200 32.200 32.734 -0.534 RESID 122 (M): H 7.284 7.284 8.126 -0.842 RESID 123 (A): N 124.060 124.060 120.876 3.184 RESID 123 (A): HA 4.076 4.076 4.327 -0.251 RESID 123 (A): C 180.880 180.880 180.355 0.525 RESID 123 (A): CA 54.760 54.760 54.581 0.179 RESID 123 (A): CB 17.590 17.590 18.674 -1.084 RESID 123 (A): H 8.308 8.308 7.924 0.384 RESID 124 (L): N 117.060 117.060 120.370 -3.310 RESID 124 (L): HA 4.270 4.270 4.291 -0.021 RESID 124 (L): C 179.170 179.170 179.090 0.080 RESID 124 (L): CA 57.840 57.840 58.115 -0.275 RESID 124 (L): CB 42.920 42.920 41.807 1.113 RESID 124 (L): H 8.871 8.871 8.905 -0.034 RESID 125 (A): N 120.950 120.950 120.223 0.727 RESID 125 (A): HA 3.956 3.956 4.495 -0.539 RESID 125 (A): C 177.740 177.740 179.213 -1.473 RESID 125 (A): CA 55.220 55.220 54.565 0.655 RESID 125 (A): CB 19.180 19.180 18.470 0.710 RESID 125 (A): H 7.829 7.829 8.176 -0.347 RESID 126 (K): N 113.320 113.320 118.203 -4.883 RESID 126 (K): HA 3.798 3.798 4.074 -0.277 RESID 126 (K): C 176.550 176.550 178.043 -1.493 RESID 126 (K): CA 58.490 58.490 58.685 -0.195 RESID 126 (K): CB 32.620 32.620 32.533 0.087 RESID 126 (K): H 6.971 6.971 7.906 -0.935 RESID 127 (Y): N 113.850 113.850 116.917 -3.067 RESID 127 (Y): HA 4.067 4.067 4.244 -0.177 RESID 127 (Y): C 174.390 174.390 176.021 -1.631 RESID 127 (Y): CA 58.770 58.770 60.194 -1.424 RESID 127 (Y): CB 41.930 41.930 39.472 2.458 RESID 127 (Y): H 6.817 6.817 7.852 -1.035 RESID 128 (F): N 116.130 116.130 117.278 -1.148 RESID 128 (F): HA 4.907 4.907 5.036 -0.129 RESID 128 (F): C 172.450 172.450 173.755 -1.305 RESID 128 (F): CA 55.003 55.003 54.903 0.100 RESID 128 (F): CB 38.550 38.550 39.990 -1.440 RESID 128 (F): H 8.688 8.688 8.481 0.207 RESID 129 (P): HA 4.680 4.680 4.658 0.022 RESID 129 (P): C 175.720 175.720 176.663 -0.943 RESID 129 (P): CA 63.382 63.382 62.590 0.791 RESID 129 (P): CB 31.810 31.810 32.195 -0.385 RESID 130 (W): N 123.170 123.170 128.340 -5.170 RESID 130 (W): HA 4.031 4.031 4.644 -0.613 RESID 130 (W): C 175.310 175.310 175.697 -0.387 RESID 130 (W): CA 59.510 59.510 58.789 0.721 RESID 130 (W): CB 29.300 29.300 30.289 -0.989 RESID 130 (W): H 7.910 7.910 8.543 -0.633 RESID 131 (K): N 127.060 127.060 126.384 0.676 RESID 131 (K): HA 4.260 4.260 4.388 -0.128 RESID 131 (K): C 174.450 174.450 176.807 -2.357 RESID 131 (K): CA 53.240 53.240 54.461 -1.221 RESID 131 (K): CB 35.250 35.250 34.055 1.195 RESID 131 (K): H 8.097 8.097 8.577 -0.480 RESID 132 (K): N 116.250 116.250 122.308 -6.058 RESID 132 (K): HA 3.398 3.398 3.543 -0.145 RESID 132 (K): C 176.550 176.550 176.530 0.020 RESID 132 (K): CA 58.140 58.140 58.297 -0.158 RESID 132 (K): CB 31.880 31.880 32.195 -0.315 RESID 132 (K): H 7.761 7.761 8.638 -0.877 RESID 133 (D): N 116.600 116.600 117.802 -1.202 RESID 133 (D): HA 4.351 4.351 4.651 -0.300 RESID 133 (D): C 175.320 175.320 175.729 -0.409 RESID 133 (D): CA 52.520 52.520 53.502 -0.982 RESID 133 (D): CB 38.720 38.720 40.193 -1.473 RESID 133 (D): H 7.633 7.633 7.796 -0.163 RESID 134 (D): N 119.140 119.140 120.678 -1.538 RESID 134 (D): HA 3.989 3.989 4.456 -0.467 RESID 134 (D): C 175.500 175.500 176.718 -1.218 RESID 134 (D): CA 56.410 56.410 54.733 1.677 RESID 134 (D): CB 42.740 42.740 42.020 0.720 RESID 134 (D): H 7.251 7.251 7.302 -0.051 RESID 135 (I): N 123.230 123.230 119.717 3.513 RESID 135 (I): HA 4.301 4.301 4.457 -0.156 RESID 135 (I): C 176.300 176.300 174.701 1.599 RESID 135 (I): CA 58.640 58.640 59.558 -0.918 RESID 135 (I): CB 40.800 40.800 39.318 1.482 RESID 135 (I): H 8.351 8.351 8.161 0.190 RESID 136 (D): N 131.670 131.670 128.575 3.095 RESID 136 (D): HA 5.640 5.640 4.854 0.786 RESID 136 (D): C 176.150 176.150 176.246 -0.096 RESID 136 (D): CA 52.560 52.560 53.795 -1.235 RESID 136 (D): CB 38.180 38.180 41.147 -2.967 RESID 136 (D): H 9.036 9.036 8.666 0.370 RESID 137 (E): N 125.270 125.270 123.713 1.557 RESID 137 (E): HA 3.735 3.735 4.326 -0.591 RESID 137 (E): C 176.110 176.110 176.364 -0.254 RESID 137 (E): CA 59.490 59.490 57.326 2.164 RESID 137 (E): CB 32.880 32.880 30.257 2.623 RESID 137 (E): H 8.435 8.435 8.747 -0.312 RESID 138 (L): N 117.210 117.210 120.453 -3.243 RESID 138 (L): HA 4.960 4.960 4.746 0.214 RESID 138 (L): C 173.560 173.560 174.586 -1.026 RESID 138 (L): CA 50.310 50.310 51.719 -1.409 RESID 138 (L): CB 41.350 41.350 42.887 -1.537 RESID 138 (L): H 8.308 8.308 7.553 0.755 RESID 139 (P): HA 4.335 4.335 4.544 -0.209 RESID 139 (P): C 177.700 177.700 176.626 1.074 RESID 139 (P): CA 62.550 62.550 62.134 0.416 RESID 139 (P): CB 32.520 32.520 32.375 0.145 RESID 140 (N): N 120.930 120.930 118.700 2.230 RESID 140 (N): HA 4.730 4.730 4.716 0.014 RESID 140 (N): C 174.460 174.460 175.074 -0.614 RESID 140 (N): CA 52.790 52.790 53.912 -1.122 RESID 140 (N): CB 38.520 38.520 38.587 -0.067 RESID 140 (N): H 9.213 9.213 8.689 0.524 RESID 141 (T): N 107.730 107.730 111.564 -3.834 RESID 141 (T): HA 3.853 3.853 4.452 -0.599 RESID 141 (T): C 176.410 176.410 174.393 2.017 RESID 141 (T): CA 61.560 61.560 60.942 0.618 RESID 141 (T): CB 69.450 69.450 70.505 -1.055 RESID 141 (T): H 7.003 7.003 7.125 -0.122 RESID 142 (I): N 129.530 129.530 121.658 7.872 RESID 142 (I): HA 3.976 3.976 4.040 -0.064 RESID 142 (I): C 176.020 176.020 176.028 -0.008 RESID 142 (I): CA 62.150 62.150 61.057 1.093 RESID 142 (I): CB 37.890 37.890 38.744 -0.854 RESID 142 (I): H 9.030 9.030 8.265 0.765 RESID 143 (S): N 124.630 124.630 123.233 1.397 RESID 143 (S): HA 4.481 4.481 4.776 -0.295 RESID 143 (S): C 172.920 172.920 173.156 -0.236 RESID 143 (S): CA 57.120 57.120 58.173 -1.054 RESID 143 (S): CB 60.710 60.710 64.406 -3.696 RESID 143 (S): H 8.709 8.709 8.645 0.064 RESID 144 (K): N 126.170 126.170 122.277 3.893 RESID 144 (K): HA 4.954 4.954 4.967 -0.013 RESID 144 (K): C 175.910 175.910 175.667 0.243 RESID 144 (K): CA 54.580 54.580 55.000 -0.420 RESID 144 (K): CB 35.170 35.170 37.213 -2.043 RESID 144 (K): H 8.043 8.043 8.486 -0.443 N HA C CA CB H RESID 4 (I): -3.530 0.185 -0.301 -2.321 -0.410 -0.601 RESID 5 (E): 5.571 0.181 -0.691 -0.500 -0.312 0.379 RESID 6 (E): 0.147 -0.148 0.622 1.331 0.727 0.192 RESID 7 (F): 0.656 0.013 -1.610 -1.167 0.862 0.029 RESID 8 (L): 0.059 0.125 1.025 -0.764 0.932 -0.214 RESID 9 (T): -2.345 -0.059 -0.554 -1.416 0.685 1.035 RESID 10 (A): -3.201 0.077 1.297 -0.074 -0.464 -0.288 RESID 11 (E): 0.004 -0.124 0.298 -0.094 -0.267 -0.455 RESID 12 (E): 3.004 -0.384 -0.937 0.374 1.334 -0.327 RESID 13 (E): -2.306 -0.392 -0.738 1.260 -0.456 0.077 RESID 14 (K): -1.862 -0.075 -1.102 -0.301 -0.237 -0.785 RESID 15 (A): -2.331 0.017 0.657 -0.296 -0.621 -0.114 RESID 16 (I): 1.263 -0.251 -1.036 1.214 -0.742 0.084 RESID 17 (V): -0.706 -0.053 0.689 0.457 -0.377 -0.138 RESID 18 (D): 0.293 -0.119 -0.388 -0.665 -1.129 0.137 RESID 19 (A): -0.199 0.143 1.293 -0.022 -0.749 0.076 RESID 20 (I): 4.032 -0.347 -1.454 2.701 1.279 0.598 RESID 21 (R): 0.543 -0.331 0.779 -0.387 -0.903 0.454 RESID 22 (D): 0.671 -0.322 2.189 1.171 -0.971 0.485 RESID 23 (A): 3.068 0.177 1.842 0.564 -0.180 1.083 RESID 24 (E): -2.998 0.112 -1.199 -0.426 -1.342 0.352 RESID 25 (K): 0.236 -0.248 -0.119 -0.876 0.073 -0.307 RESID 26 (N): -0.859 -0.032 0.098 -0.332 -1.066 -0.053 RESID 27 (T): 0.066 0.407 -2.274 -2.562 -0.418 0.055 RESID 28 (S): -0.002 0.060 2.484 1.111 1.034 -0.895 RESID 29 (G): 2.389 ----- -1.494 -0.365 ----- 1.785 RESID 30 (E): 0.071 0.079 -1.119 -0.673 2.387 -1.493 RESID 31 (I): -2.504 0.537 0.250 -0.828 2.220 -0.098 RESID 32 (R): -1.761 0.134 -0.457 0.475 -0.361 0.027 RESID 33 (V): 0.135 0.260 -0.128 -1.435 0.018 -0.320 RESID 34 (H): -1.731 0.431 -0.247 0.526 4.469 -0.667 RESID 35 (L): -4.180 0.160 0.273 -1.704 -0.104 -0.032 RESID 36 (E): -8.180 -0.002 -0.657 -1.122 -1.423 -0.098 RESID 37 (K): 1.067 -0.561 -1.512 2.962 0.175 0.589 RESID 38 (T): -2.938 -0.275 -3.018 -0.407 -1.061 -0.347 RESID 39 (S): -0.413 -0.096 1.029 -0.032 -0.157 -0.300 RESID 40 (E): 3.339 -0.181 0.716 0.398 -0.008 -0.054 RESID 41 (I): -1.616 0.102 0.741 0.472 0.007 0.044 RESID 42 (D): 0.605 -0.585 0.103 1.409 1.095 -0.205 RESID 43 (V): -1.421 0.076 -1.895 -0.305 -0.791 -0.437 RESID 44 (F): 0.884 -0.271 0.398 0.763 0.100 -0.101 RESID 45 (D): 0.834 -0.023 -0.021 -0.084 -2.490 -1.137 RESID 46 (R): -0.007 -0.131 -1.355 -2.170 -1.555 0.206 RESID 47 (A): -0.893 -0.731 -1.128 0.001 -0.766 -0.199 RESID 48 (M): -2.675 -0.899 0.117 -0.277 0.619 -0.561 RESID 49 (D): 1.622 0.044 0.294 -0.296 -0.715 -0.366 RESID 50 (V): 1.888 -0.412 -1.115 0.566 -1.219 0.312 RESID 51 (F): -0.968 -0.394 0.199 -0.599 -0.011 -0.096 RESID 52 (H): -2.936 -0.310 1.569 0.693 -1.598 -0.696 RESID 53 (N): 6.644 -0.219 0.357 0.732 -0.265 0.800 RESID 54 (L): -0.715 -0.113 -0.041 -0.772 0.632 0.550 RESID 55 (K): 2.545 0.141 0.399 -0.161 -1.722 0.804 RESID 56 (M): -1.656 -0.359 -2.819 -1.763 -3.147 0.207 RESID 57 (D): -4.608 -0.121 -1.087 -3.054 -1.136 0.795 RESID 58 (N): 1.171 0.261 -0.459 -0.732 -0.579 -0.472 RESID 59 (T): -2.538 -0.168 1.360 -0.572 -1.049 -0.213 RESID 60 (K): 0.637 -0.220 2.271 0.548 -0.014 1.436 RESID 61 (L): -1.817 -0.012 -0.352 -1.337 -2.074 0.611 RESID 62 (Q): 2.529 -0.287 0.163 0.005 0.158 -0.290 RESID 63 (N): -0.448 -0.468 -1.493 -1.728 -3.881 0.436 RESID 64 (G): -2.257 ----- -0.500 -1.114 ----- 0.916 RESID 65 (V): -6.048 0.516 -1.635 -0.907 1.711 -0.191 RESID 66 (L): -1.316 -0.281 0.264 -1.557 0.946 0.154 RESID 67 (I): -1.686 -0.260 -1.527 0.589 -0.755 -0.045 RESID 68 (Y): -0.878 -0.293 0.209 -0.639 1.011 -0.190 RESID 69 (V): -1.705 -0.336 -1.244 0.341 -1.247 -0.339 RESID 70 (A): 0.205 -0.550 -0.485 -0.673 -2.063 -0.695 RESID 71 (V): 0.071 -0.622 1.776 1.388 0.949 -0.019 RESID 72 (E): -0.758 -0.286 -0.106 0.615 -0.519 1.382 RESID 73 (D): -2.186 -0.136 -0.500 -0.034 0.403 -0.969 RESID 74 (K): -1.354 -0.357 -0.599 -0.252 -1.864 -0.005 RESID 75 (T): 2.754 -0.256 -0.852 0.610 -0.514 -0.045 RESID 76 (F): -0.946 0.270 -0.362 -1.129 0.802 0.197 RESID 77 (V): -1.127 -0.551 -1.322 0.026 1.105 0.185 RESID 78 (I): 0.368 -0.704 -1.191 -0.136 -1.466 -0.231 RESID 79 (Y): 1.898 -0.504 -0.912 0.098 -1.721 -0.190 RESID 80 (G): 0.682 ----- -1.740 -0.423 ----- -0.067 RESID 81 (D): -5.333 -0.284 -0.939 -1.787 -2.020 -0.894 RESID 82 (K): -1.941 -0.179 -2.303 -0.829 1.315 0.303 RESID 83 (G): -1.791 ----- 0.665 -0.756 ----- 0.454 RESID 84 (I): -5.345 -0.001 -0.883 -1.653 0.863 -0.388 RESID 85 (N): 0.755 -0.285 -0.042 0.422 -0.121 -0.484 RESID 86 (D): -1.545 -0.365 0.722 0.953 -0.139 0.155 RESID 87 (V): -8.261 0.197 0.393 -1.184 0.371 -0.503 RESID 88 (V): -0.989 -0.332 1.443 1.222 -0.803 -0.989 RESID 89 (S): 0.281 -0.212 0.815 0.639 -1.581 -0.595 RESID 90 (D): -2.381 -0.072 -1.712 -0.232 -0.167 -0.062 RESID 91 (D): -1.952 -0.066 -0.710 -4.198 -0.469 -0.412 RESID 92 (F): 0.626 -0.450 -0.148 0.675 1.490 -0.061 RESID 93 (W): -5.213 0.248 -1.834 -4.022 1.109 0.418 RESID 94 (D): 2.508 -0.203 -0.035 0.992 -1.168 -0.730 RESID 95 (T): -0.816 0.049 1.142 -0.429 -0.331 0.964 RESID 96 (T): 4.597 -0.137 -1.184 1.518 -0.282 0.406 RESID 97 (R): -0.925 -0.189 -0.356 0.405 -0.274 0.675 RESID 98 (N): -2.379 -0.099 -0.767 -0.433 -0.164 0.315 RESID 99 (A): -2.781 0.025 0.083 -0.269 -0.412 -0.598 RESID 100 (I): -2.672 -0.393 0.426 -0.300 0.324 -0.175 RESID 101 (Q): -1.193 0.157 -0.750 -0.223 -0.078 0.274 RESID 102 (L): -1.086 -0.074 0.009 0.265 0.542 -0.243 RESID 103 (Q): -4.083 0.275 0.821 -1.729 -1.048 -1.022 RESID 104 (F): 2.653 -0.414 2.249 -1.663 -2.114 0.401 RESID 105 (K): 1.666 0.016 -1.329 0.042 -0.248 0.208 RESID 106 (Q): -1.685 0.173 -1.686 -1.866 0.289 -0.445 RESID 107 (G): -0.302 ----- -0.546 0.391 ----- -0.521 RESID 108 (N): -0.309 -0.004 -0.283 -0.165 -0.617 -0.324 RESID 109 (F): 0.449 0.447 -0.294 -0.345 0.004 0.179 RESID 110 (K): -1.289 -0.330 -1.022 -0.205 -2.149 0.346 RESID 111 (Q): 0.146 -0.561 -0.954 -1.262 0.082 0.365 RESID 112 (G): -4.338 ----- -2.208 1.673 ----- -0.237 RESID 113 (L): -3.539 -0.074 -1.510 0.122 -0.087 -0.511 RESID 114 (V): -1.716 -0.231 -0.640 0.447 0.003 -0.338 RESID 115 (D): 0.210 -0.173 1.367 0.113 -0.759 0.111 RESID 116 (G): -1.154 ----- -2.206 0.117 ----- 0.497 RESID 117 (I): 0.870 -0.258 -0.621 0.596 -0.147 -0.000 RESID 118 (E): -1.597 0.175 1.843 -0.592 -0.194 -0.389 RESID 119 (K): -0.690 -0.128 0.075 -1.262 -1.002 -0.145 RESID 120 (A): 2.736 0.302 0.747 -0.015 -0.891 0.913 RESID 121 (G): -2.198 ----- -1.528 0.590 ----- 0.126 RESID 122 (M): -3.825 0.067 0.536 -1.479 -0.534 -0.842 RESID 123 (A): 3.184 -0.251 0.525 0.179 -1.084 0.384 RESID 124 (L): -3.310 -0.021 0.080 -0.275 1.113 -0.034 RESID 125 (A): 0.727 -0.539 -1.473 0.655 0.710 -0.347 RESID 126 (K): -4.883 -0.277 -1.493 -0.195 0.087 -0.935 RESID 127 (Y): -3.067 -0.177 -1.631 -1.424 2.458 -1.035 RESID 128 (F): -1.148 -0.129 -1.305 0.100 -1.440 0.207 RESID 129 (P): ----- 0.022 -0.943 0.791 -0.385 ----- RESID 130 (W): -5.170 -0.613 -0.387 0.721 -0.989 -0.633 RESID 131 (K): 0.676 -0.128 -2.357 -1.221 1.195 -0.480 RESID 132 (K): -6.058 -0.145 0.020 -0.158 -0.315 -0.877 RESID 133 (D): -1.202 -0.300 -0.409 -0.982 -1.473 -0.163 RESID 134 (D): -1.538 -0.467 -1.218 1.677 0.720 -0.051 RESID 135 (I): 3.513 -0.156 1.599 -0.918 1.482 0.190 RESID 136 (D): 3.095 0.786 -0.096 -1.235 -2.967 0.370 RESID 137 (E): 1.557 -0.591 -0.254 2.164 2.623 -0.312 RESID 138 (L): -3.243 0.214 -1.026 -1.409 -1.537 0.755 RESID 139 (P): ----- -0.209 1.074 0.416 0.145 ----- RESID 140 (N): 2.230 0.014 -0.614 -1.122 -0.067 0.524 RESID 141 (T): -3.834 -0.599 2.017 0.618 -1.055 -0.122 RESID 142 (I): 7.872 -0.064 -0.008 1.093 -0.854 0.765 RESID 143 (S): 1.397 -0.295 -0.236 -1.054 -3.696 0.064 RESID 144 (K): 3.893 -0.013 0.243 -0.420 -2.043 -0.443 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 139 Average Difference: 0.675 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 150 Average Difference: 0.128 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 142 Average Difference: 0.286 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 142 Average Difference: 0.227 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 134 Average Difference: 0.295 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 139 Average Difference: 0.035 +/- 0.544 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.125 0.192 RESID 3 (K): C 176.840 176.840 176.068 0.772 RESID 3 (K): CA 56.180 56.180 57.902 -1.722 RESID 3 (K): CB 33.030 33.030 32.677 0.353 RESID 4 (I): N 122.990 122.990 118.426 4.564 RESID 4 (I): HA 3.919 3.919 4.306 -0.387 RESID 4 (I): C 176.120 176.120 175.654 0.466 RESID 4 (I): CA 61.530 61.530 60.566 0.964 RESID 4 (I): CB 38.040 38.040 40.253 -2.213 RESID 4 (I): H 8.391 8.391 7.879 0.512 RESID 5 (E): N 123.430 123.430 124.942 -1.512 RESID 5 (E): HA 4.116 4.116 4.473 -0.357 RESID 5 (E): C 175.830 175.830 176.465 -0.635 RESID 5 (E): CA 56.900 56.900 57.370 -0.470 RESID 5 (E): CB 29.350 29.350 31.148 -1.798 RESID 5 (E): H 8.508 8.508 8.720 -0.212 RESID 6 (E): N 119.490 119.490 119.679 -0.189 RESID 6 (E): HA 4.128 4.128 4.535 -0.407 RESID 6 (E): C 176.270 176.270 175.568 0.702 RESID 6 (E): CA 55.700 55.700 55.799 -0.099 RESID 6 (E): CB 30.190 30.190 30.209 -0.019 RESID 6 (E): H 7.843 7.843 8.235 -0.392 RESID 7 (F): N 121.090 121.090 122.876 -1.786 RESID 7 (F): HA 4.284 4.284 4.470 -0.186 RESID 7 (F): C 174.810 174.810 175.636 -0.826 RESID 7 (F): CA 59.660 59.660 59.028 0.632 RESID 7 (F): CB 39.990 39.990 40.053 -0.063 RESID 7 (F): H 8.092 8.092 8.684 -0.592 RESID 8 (L): N 116.700 116.700 118.555 -1.855 RESID 8 (L): HA 4.792 4.792 4.655 0.137 RESID 8 (L): C 176.940 176.940 176.261 0.679 RESID 8 (L): CA 52.730 52.730 53.427 -0.697 RESID 8 (L): CB 45.650 45.650 44.914 0.736 RESID 8 (L): H 7.721 7.721 7.472 0.249 RESID 9 (T): N 113.700 113.700 116.819 -3.119 RESID 9 (T): HA 4.397 4.397 4.277 0.120 RESID 9 (T): C 175.410 175.410 175.798 -0.388 RESID 9 (T): CA 60.650 60.650 61.430 -0.780 RESID 9 (T): CB 70.800 70.800 70.398 0.402 RESID 9 (T): H 9.224 9.224 8.457 0.767 RESID 10 (A): N 123.350 123.350 129.654 -6.304 RESID 10 (A): HA 4.036 4.036 4.253 -0.217 RESID 10 (A): C 181.050 181.050 179.158 1.892 RESID 10 (A): CA 55.500 55.500 54.648 0.852 RESID 10 (A): CB 17.914 17.914 18.862 -0.948 RESID 10 (A): H 8.881 8.881 8.934 -0.053 RESID 11 (E): N 117.680 117.680 118.453 -0.773 RESID 11 (E): HA 3.949 3.949 3.987 -0.038 RESID 11 (E): C 179.500 179.500 179.063 0.437 RESID 11 (E): CA 59.490 59.490 59.441 0.049 RESID 11 (E): CB 29.120 29.120 29.499 -0.379 RESID 11 (E): H 8.460 8.460 7.821 0.639 RESID 12 (E): N 121.860 121.860 119.771 2.089 RESID 12 (E): HA 3.818 3.818 4.087 -0.269 RESID 12 (E): C 178.130 178.130 179.119 -0.989 RESID 12 (E): CA 59.210 59.210 59.216 -0.006 RESID 12 (E): CB 30.800 30.800 29.710 1.090 RESID 12 (E): H 7.698 7.698 7.998 -0.300 RESID 13 (E): N 118.170 118.170 119.236 -1.066 RESID 13 (E): HA 3.640 3.640 4.033 -0.393 RESID 13 (E): C 178.070 178.070 178.666 -0.596 RESID 13 (E): CA 60.539 60.539 59.214 1.325 RESID 13 (E): CB 29.130 29.130 29.525 -0.395 RESID 13 (E): H 8.493 8.493 8.233 0.260 RESID 14 (K): N 117.980 117.980 120.164 -2.184 RESID 14 (K): HA 3.887 3.887 4.015 -0.128 RESID 14 (K): C 177.420 177.420 178.573 -1.153 RESID 14 (K): CA 59.350 59.350 59.463 -0.113 RESID 14 (K): CB 32.200 32.200 32.397 -0.197 RESID 14 (K): H 7.650 7.650 7.931 -0.281 RESID 15 (A): N 119.210 119.210 121.187 -1.977 RESID 15 (A): HA 4.098 4.098 4.128 -0.030 RESID 15 (A): C 180.550 180.550 179.719 0.831 RESID 15 (A): CA 54.600 54.600 54.749 -0.149 RESID 15 (A): CB 17.790 17.790 18.456 -0.666 RESID 15 (A): H 7.362 7.362 7.478 -0.116 RESID 16 (I): N 119.990 119.990 119.482 0.508 RESID 16 (I): HA 3.493 3.493 3.683 -0.190 RESID 16 (I): C 176.510 176.510 177.484 -0.974 RESID 16 (I): CA 65.072 65.072 64.285 0.787 RESID 16 (I): CB 37.580 37.580 38.360 -0.780 RESID 16 (I): H 7.592 7.592 7.436 0.156 RESID 17 (V): N 121.520 121.520 121.319 0.201 RESID 17 (V): HA 3.504 3.504 3.548 -0.044 RESID 17 (V): C 178.620 178.620 178.110 0.510 RESID 17 (V): CA 67.324 67.324 66.819 0.505 RESID 17 (V): CB 31.350 31.350 31.633 -0.283 RESID 17 (V): H 8.155 8.155 8.101 0.054 RESID 18 (D): N 120.000 120.000 119.354 0.646 RESID 18 (D): HA 4.223 4.223 4.433 -0.210 RESID 18 (D): C 177.980 177.980 177.999 -0.019 RESID 18 (D): CA 57.050 57.050 57.270 -0.220 RESID 18 (D): CB 39.410 39.410 40.238 -0.828 RESID 18 (D): H 8.605 8.605 8.151 0.454 RESID 19 (A): N 122.620 122.620 122.275 0.345 RESID 19 (A): HA 4.194 4.194 4.144 0.050 RESID 19 (A): C 180.720 180.720 179.648 1.072 RESID 19 (A): CA 54.970 54.970 54.663 0.307 RESID 19 (A): CB 17.850 17.850 18.441 -0.591 RESID 19 (A): H 7.702 7.702 7.197 0.505 RESID 20 (I): N 122.620 122.620 118.646 3.974 RESID 20 (I): HA 3.309 3.309 3.580 -0.271 RESID 20 (I): C 176.740 176.740 177.977 -1.237 RESID 20 (I): CA 66.830 66.830 65.211 1.619 RESID 20 (I): CB 38.140 38.140 37.678 0.462 RESID 20 (I): H 8.234 8.234 7.751 0.483 RESID 21 (R): N 119.660 119.660 117.994 1.666 RESID 21 (R): HA 3.899 3.899 4.151 -0.252 RESID 21 (R): C 179.540 179.540 177.570 1.970 RESID 21 (R): CA 58.990 58.990 58.931 0.059 RESID 21 (R): CB 29.020 29.020 30.013 -0.993 RESID 21 (R): H 8.212 8.212 7.553 0.659 RESID 22 (D): N 118.640 118.640 117.119 1.521 RESID 22 (D): HA 4.239 4.239 4.569 -0.330 RESID 22 (D): C 179.190 179.190 177.494 1.696 RESID 22 (D): CA 57.270 57.270 56.086 1.184 RESID 22 (D): CB 39.770 39.770 41.256 -1.486 RESID 22 (D): H 8.137 8.137 7.675 0.462 RESID 23 (A): N 126.120 126.120 123.402 2.718 RESID 23 (A): HA 4.207 4.207 4.055 0.152 RESID 23 (A): C 181.060 181.060 179.485 1.575 RESID 23 (A): CA 55.430 55.430 54.867 0.563 RESID 23 (A): CB 18.690 18.690 18.591 0.099 RESID 23 (A): H 8.500 8.500 7.618 0.882 RESID 24 (E): N 115.460 115.460 117.134 -1.674 RESID 24 (E): HA 4.213 4.213 4.158 0.055 RESID 24 (E): C 176.390 176.390 177.511 -1.121 RESID 24 (E): CA 58.180 58.180 58.331 -0.151 RESID 24 (E): CB 28.200 28.200 29.623 -1.423 RESID 24 (E): H 8.451 8.451 7.906 0.545 RESID 25 (K): N 115.790 115.790 115.928 -0.138 RESID 25 (K): HA 3.739 3.739 3.971 -0.232 RESID 25 (K): C 176.020 176.020 175.987 0.033 RESID 25 (K): CA 56.220 56.220 57.098 -0.878 RESID 25 (K): CB 32.070 32.070 32.199 -0.129 RESID 25 (K): H 7.083 7.083 7.349 -0.266 RESID 26 (N): N 115.060 115.060 116.104 -1.044 RESID 26 (N): HA 4.749 4.749 4.799 -0.050 RESID 26 (N): C 174.280 174.280 174.170 0.110 RESID 26 (N): CA 53.050 53.050 53.821 -0.771 RESID 26 (N): CB 40.410 40.410 42.032 -1.622 RESID 26 (N): H 7.931 7.931 7.961 -0.030 RESID 27 (T): N 113.430 113.430 114.485 -1.055 RESID 27 (T): HA 5.507 5.507 5.082 0.425 RESID 27 (T): C 170.850 170.850 173.253 -2.403 RESID 27 (T): CA 57.130 57.130 60.570 -3.440 RESID 27 (T): CB 70.200 70.200 70.420 -0.220 RESID 27 (T): H 7.619 7.619 8.045 -0.426 RESID 28 (S): N 119.450 119.450 122.273 -2.823 RESID 28 (S): HA 4.773 4.773 4.766 0.007 RESID 28 (S): C 176.330 176.330 173.938 2.392 RESID 28 (S): CA 58.913 58.913 59.110 -0.197 RESID 28 (S): CB 64.360 64.360 63.166 1.194 RESID 28 (S): H 7.706 7.706 8.381 -0.675 RESID 29 (G): N 111.350 111.350 107.775 3.575 RESID 29 (G): C 171.210 171.210 172.368 -1.158 RESID 29 (G): CA 44.643 44.643 43.839 0.804 RESID 29 (G): H 9.011 9.011 7.670 1.341 RESID 30 (E): N 120.620 120.620 118.424 2.196 RESID 30 (E): HA 4.867 4.867 4.817 0.050 RESID 30 (E): C 174.500 174.500 175.188 -0.688 RESID 30 (E): CA 54.320 54.320 55.514 -1.194 RESID 30 (E): CB 34.030 34.030 33.555 0.475 RESID 30 (E): H 6.897 6.897 8.164 -1.267 RESID 31 (I): N 121.650 121.650 123.589 -1.939 RESID 31 (I): HA 5.171 5.171 4.952 0.219 RESID 31 (I): C 175.550 175.550 174.880 0.670 RESID 31 (I): CA 59.740 59.740 60.075 -0.335 RESID 31 (I): CB 42.520 42.520 41.318 1.202 RESID 31 (I): H 8.546 8.546 8.694 -0.148 RESID 32 (R): N 121.690 121.690 123.577 -1.887 RESID 32 (R): HA 4.951 4.951 4.780 0.171 RESID 32 (R): C 173.740 173.740 173.500 0.240 RESID 32 (R): CA 55.220 55.220 54.733 0.487 RESID 32 (R): CB 34.720 34.720 35.195 -0.475 RESID 32 (R): H 8.751 8.751 8.870 -0.119 RESID 33 (V): N 120.770 120.770 123.467 -2.697 RESID 33 (V): HA 4.972 4.972 4.627 0.345 RESID 33 (V): C 173.790 173.790 173.358 0.432 RESID 33 (V): CA 59.700 59.700 60.106 -0.406 RESID 33 (V): CB 34.820 34.820 34.535 0.285 RESID 33 (V): H 8.617 8.617 8.894 -0.277 RESID 34 (H): N 125.000 125.000 128.274 -3.274 RESID 34 (H): HA 5.743 5.743 5.097 0.646 RESID 34 (H): C 172.790 172.790 172.863 -0.073 RESID 34 (H): CA 54.370 54.370 53.972 0.397 RESID 34 (H): CB 36.840 36.840 32.356 4.484 RESID 34 (H): H 8.552 8.552 9.165 -0.613 RESID 35 (L): N 124.400 124.400 128.366 -3.966 RESID 35 (L): HA 4.800 4.800 4.782 0.018 RESID 35 (L): C 174.490 174.490 174.161 0.329 RESID 35 (L): CA 52.190 52.190 53.867 -1.677 RESID 35 (L): CB 44.880 44.880 45.009 -0.129 RESID 35 (L): H 8.006 8.006 8.314 -0.308 RESID 36 (E): N 116.112 116.112 124.123 -8.011 RESID 36 (E): HA 4.573 4.573 4.516 0.057 RESID 36 (E): C 174.350 174.350 175.208 -0.858 RESID 36 (E): CA 54.130 54.130 55.096 -0.966 RESID 36 (E): CB 31.960 31.960 33.357 -1.397 RESID 36 (E): H 8.235 8.235 8.592 -0.357 RESID 37 (K): N 121.210 121.210 120.204 1.006 RESID 37 (K): HA 3.731 3.731 4.084 -0.353 RESID 37 (K): C 175.200 175.200 175.980 -0.780 RESID 37 (K): CA 61.410 61.410 58.998 2.412 RESID 37 (K): CB 33.090 33.090 33.131 -0.041 RESID 37 (K): H 9.055 9.055 8.583 0.472 RESID 38 (T): N 107.310 107.310 110.316 -3.006 RESID 38 (T): HA 4.448 4.448 4.590 -0.142 RESID 38 (T): C 171.420 171.420 173.712 -2.292 RESID 38 (T): CA 59.530 59.530 60.284 -0.754 RESID 38 (T): CB 69.570 69.570 70.760 -1.190 RESID 38 (T): H 7.480 7.480 7.712 -0.232 RESID 39 (S): N 116.050 116.050 119.605 -3.555 RESID 39 (S): HA 4.641 4.641 4.653 -0.012 RESID 39 (S): C 175.590 175.590 174.926 0.664 RESID 39 (S): CA 57.340 57.340 58.196 -0.856 RESID 39 (S): CB 64.560 64.560 63.935 0.625 RESID 39 (S): H 8.177 8.177 8.411 -0.234 RESID 40 (E): N 124.630 124.630 120.515 4.115 RESID 40 (E): HA 4.118 4.118 4.444 -0.326 RESID 40 (E): C 176.520 176.520 176.349 0.171 RESID 40 (E): CA 58.100 58.100 57.162 0.938 RESID 40 (E): CB 29.950 29.950 30.208 -0.258 RESID 40 (E): H 8.905 8.905 8.671 0.234 RESID 41 (I): N 113.290 113.290 114.956 -1.666 RESID 41 (I): HA 4.460 4.460 4.338 0.122 RESID 41 (I): C 175.350 175.350 174.894 0.456 RESID 41 (I): CA 59.490 59.490 59.190 0.300 RESID 41 (I): CB 40.150 40.150 39.423 0.727 RESID 41 (I): H 7.446 7.446 7.372 0.074 RESID 42 (D): N 122.230 122.230 121.986 0.244 RESID 42 (D): HA 4.280 4.280 4.784 -0.504 RESID 42 (D): C 177.430 177.430 177.227 0.203 RESID 42 (D): CA 55.360 55.360 54.124 1.236 RESID 42 (D): CB 42.690 42.690 41.406 1.284 RESID 42 (D): H 8.271 8.271 8.373 -0.102 RESID 43 (V): N 122.150 122.150 125.008 -2.858 RESID 43 (V): HA 3.569 3.569 3.437 0.132 RESID 43 (V): C 175.780 175.780 177.737 -1.957 RESID 43 (V): CA 65.420 65.420 65.902 -0.482 RESID 43 (V): CB 31.300 31.300 32.141 -0.841 RESID 43 (V): H 8.160 8.160 8.806 -0.646 RESID 44 (F): N 121.770 121.770 120.261 1.509 RESID 44 (F): HA 3.892 3.892 4.021 -0.129 RESID 44 (F): C 177.140 177.140 176.580 0.560 RESID 44 (F): CA 62.190 62.190 61.598 0.592 RESID 44 (F): CB 38.350 38.350 38.523 -0.173 RESID 44 (F): H 8.101 8.101 8.275 -0.174 RESID 45 (D): N 119.540 119.540 118.877 0.663 RESID 45 (D): HA 4.106 4.106 4.118 -0.012 RESID 45 (D): C 178.380 178.380 178.333 0.047 RESID 45 (D): CA 57.010 57.010 57.439 -0.429 RESID 45 (D): CB 37.900 37.900 40.190 -2.290 RESID 45 (D): H 7.317 7.317 7.828 -0.511 RESID 46 (R): N 119.920 119.920 120.966 -1.046 RESID 46 (R): HA 3.733 3.733 3.769 -0.036 RESID 46 (R): C 176.750 176.750 178.049 -1.299 RESID 46 (R): CA 57.136 57.136 59.337 -2.201 RESID 46 (R): CB 28.590 28.590 30.130 -1.540 RESID 46 (R): H 8.246 8.246 8.260 -0.014 RESID 47 (A): N 120.910 120.910 121.046 -0.136 RESID 47 (A): HA 3.048 3.048 3.769 -0.721 RESID 47 (A): C 177.810 177.810 178.914 -1.104 RESID 47 (A): CA 55.010 55.010 54.938 0.072 RESID 47 (A): CB 17.400 17.400 18.136 -0.736 RESID 47 (A): H 7.803 7.803 7.926 -0.123 RESID 48 (M): N 115.800 115.800 118.478 -2.678 RESID 48 (M): HA 2.568 2.568 3.371 -0.803 RESID 48 (M): C 177.790 177.790 177.362 0.428 RESID 48 (M): CA 58.910 58.910 58.776 0.134 RESID 48 (M): CB 32.750 32.750 32.165 0.585 RESID 48 (M): H 7.148 7.148 7.211 -0.063 RESID 49 (D): N 121.130 121.130 120.142 0.988 RESID 49 (D): HA 4.326 4.326 4.283 0.043 RESID 49 (D): C 178.960 178.960 179.102 -0.142 RESID 49 (D): CA 57.330 57.330 57.601 -0.271 RESID 49 (D): CB 40.180 40.180 40.575 -0.395 RESID 49 (D): H 7.656 7.656 8.009 -0.353 RESID 50 (V): N 122.030 122.030 120.032 1.998 RESID 50 (V): HA 3.150 3.150 3.548 -0.398 RESID 50 (V): C 176.610 176.610 177.776 -1.166 RESID 50 (V): CA 66.980 66.980 66.435 0.545 RESID 50 (V): CB 30.450 30.450 31.674 -1.224 RESID 50 (V): H 8.506 8.506 8.381 0.125 RESID 51 (F): N 120.010 120.010 120.499 -0.489 RESID 51 (F): HA 3.701 3.701 4.063 -0.362 RESID 51 (F): C 176.990 176.990 177.219 -0.229 RESID 51 (F): CA 61.610 61.610 61.951 -0.341 RESID 51 (F): CB 39.350 39.350 39.164 0.186 RESID 51 (F): H 8.236 8.236 7.815 0.421 RESID 52 (H): N 114.400 114.400 117.137 -2.737 RESID 52 (H): HA 4.322 4.322 4.507 -0.185 RESID 52 (H): C 179.389 179.389 177.863 1.526 RESID 52 (H): CA 59.670 59.670 58.945 0.725 RESID 52 (H): CB 28.380 28.380 30.099 -1.719 RESID 52 (H): H 7.595 7.595 8.381 -0.786 RESID 53 (N): N 125.300 125.300 118.576 6.724 RESID 53 (N): HA 4.346 4.346 4.590 -0.244 RESID 53 (N): C 177.560 177.560 177.134 0.426 RESID 53 (N): CA 56.260 56.260 55.294 0.966 RESID 53 (N): CB 38.020 38.020 38.340 -0.320 RESID 53 (N): H 9.216 9.216 8.633 0.583 RESID 54 (L): N 117.070 117.070 118.028 -0.958 RESID 54 (L): HA 4.114 4.114 4.253 -0.139 RESID 54 (L): C 175.780 175.780 176.022 -0.242 RESID 54 (L): CA 54.400 54.400 55.312 -0.912 RESID 54 (L): CB 42.810 42.810 42.034 0.776 RESID 54 (L): H 8.270 8.270 7.753 0.517 RESID 55 (K): N 116.580 116.580 114.727 1.853 RESID 55 (K): HA 3.954 3.954 4.030 -0.076 RESID 55 (K): C 177.650 177.650 177.706 -0.056 RESID 55 (K): CA 56.630 56.630 57.260 -0.630 RESID 55 (K): CB 28.110 28.110 29.916 -1.806 RESID 55 (K): H 7.953 7.953 7.331 0.622 RESID 56 (M): N 114.460 114.460 116.426 -1.966 RESID 56 (M): HA 3.624 3.624 3.996 -0.372 RESID 56 (M): C 174.010 174.010 176.670 -2.660 RESID 56 (M): CA 56.800 56.800 56.765 0.035 RESID 56 (M): CB 28.620 28.620 30.633 -2.013 RESID 56 (M): H 7.496 7.496 7.982 -0.486 RESID 57 (D): N 113.610 113.610 115.757 -2.147 RESID 57 (D): HA 4.490 4.490 5.040 -0.550 RESID 57 (D): C 176.060 176.060 176.689 -0.629 RESID 57 (D): CA 53.030 53.030 54.823 -1.793 RESID 57 (D): CB 38.940 38.940 40.266 -1.325 RESID 57 (D): H 8.921 8.921 8.261 0.660 RESID 58 (N): N 119.880 119.880 120.514 -0.634 RESID 58 (N): HA 4.885 4.885 4.705 0.180 RESID 58 (N): C 174.060 174.060 174.427 -0.367 RESID 58 (N): CA 52.190 52.190 52.959 -0.769 RESID 58 (N): CB 37.230 37.230 37.460 -0.230 RESID 58 (N): H 7.070 7.070 7.572 -0.502 RESID 59 (T): N 108.570 108.570 111.905 -3.335 RESID 59 (T): HA 4.449 4.449 4.647 -0.198 RESID 59 (T): C 175.810 175.810 174.569 1.241 RESID 59 (T): CA 59.600 59.600 59.742 -0.142 RESID 59 (T): CB 70.900 70.900 72.292 -1.392 RESID 59 (T): H 7.636 7.636 7.795 -0.159 RESID 60 (K): N 126.400 126.400 124.503 1.897 RESID 60 (K): HA 3.923 3.923 4.134 -0.211 RESID 60 (K): C 179.030 179.030 177.130 1.900 RESID 60 (K): CA 59.600 59.600 59.005 0.595 RESID 60 (K): CB 32.480 32.480 32.660 -0.180 RESID 60 (K): H 10.322 10.322 8.801 1.521 RESID 61 (L): N 114.780 114.780 117.027 -2.247 RESID 61 (L): HA 4.430 4.430 4.429 0.001 RESID 61 (L): C 175.660 175.660 175.886 -0.226 RESID 61 (L): CA 52.830 52.830 54.090 -1.260 RESID 61 (L): CB 40.470 40.470 42.659 -2.189 RESID 61 (L): H 8.555 8.555 7.928 0.627 RESID 62 (Q): N 116.490 116.490 114.431 2.059 RESID 62 (Q): HA 3.715 3.715 3.926 -0.211 RESID 62 (Q): C 175.060 175.060 174.756 0.304 RESID 62 (Q): CA 56.440 56.440 56.486 -0.046 RESID 62 (Q): CB 26.480 26.480 26.183 0.297 RESID 62 (Q): H 7.526 7.526 7.986 -0.460 RESID 63 (N): N 114.760 114.760 115.046 -0.286 RESID 63 (N): HA 4.352 4.352 4.891 -0.539 RESID 63 (N): C 173.790 173.790 174.966 -1.176 RESID 63 (N): CA 50.680 50.680 52.254 -1.574 RESID 63 (N): CB 35.110 35.110 39.781 -4.671 RESID 63 (N): H 8.243 8.243 7.848 0.395 RESID 64 (G): N 105.820 105.820 108.503 -2.683 RESID 64 (G): C 172.650 172.650 172.846 -0.196 RESID 64 (G): CA 44.136 44.136 45.050 -0.914 RESID 64 (G): H 8.618 8.618 8.253 0.365 RESID 65 (V): N 120.490 120.490 126.045 -5.555 RESID 65 (V): HA 4.814 4.814 4.840 -0.026 RESID 65 (V): C 172.610 172.610 174.298 -1.688 RESID 65 (V): CA 60.890 60.890 61.675 -0.785 RESID 65 (V): CB 35.570 35.570 34.101 1.469 RESID 65 (V): H 9.053 9.053 9.278 -0.225 RESID 66 (L): N 127.740 127.740 129.012 -1.272 RESID 66 (L): HA 5.097 5.097 5.360 -0.263 RESID 66 (L): C 175.120 175.120 174.885 0.235 RESID 66 (L): CA 51.870 51.870 53.376 -1.506 RESID 66 (L): CB 47.520 47.520 46.579 0.941 RESID 66 (L): H 9.245 9.245 9.576 -0.331 RESID 67 (I): N 126.030 126.030 127.570 -1.540 RESID 67 (I): HA 4.484 4.484 4.792 -0.308 RESID 67 (I): C 173.290 173.290 174.853 -1.563 RESID 67 (I): CA 61.090 61.090 60.445 0.645 RESID 67 (I): CB 37.480 37.480 38.255 -0.776 RESID 67 (I): H 8.974 8.974 9.121 -0.147 RESID 68 (Y): N 129.400 129.400 130.265 -0.865 RESID 68 (Y): HA 4.887 4.887 5.097 -0.210 RESID 68 (Y): C 174.140 174.140 174.014 0.126 RESID 68 (Y): CA 56.990 56.990 57.860 -0.870 RESID 68 (Y): CB 40.790 40.790 39.571 1.219 RESID 68 (Y): H 8.999 8.999 8.965 0.034 RESID 69 (V): N 126.790 126.790 128.787 -1.997 RESID 69 (V): HA 4.401 4.401 4.825 -0.424 RESID 69 (V): C 172.350 172.350 173.739 -1.389 RESID 69 (V): CA 60.810 60.810 60.395 0.415 RESID 69 (V): CB 34.360 34.360 34.961 -0.601 RESID 69 (V): H 8.378 8.378 8.779 -0.401 RESID 70 (A): N 129.770 129.770 130.158 -0.388 RESID 70 (A): HA 4.592 4.592 5.036 -0.444 RESID 70 (A): C 177.620 177.620 178.099 -0.479 RESID 70 (A): CA 49.210 49.210 50.210 -1.000 RESID 70 (A): CB 17.470 17.470 19.165 -1.695 RESID 70 (A): H 8.078 8.078 9.091 -1.013 RESID 71 (V): N 120.880 120.880 119.685 1.195 RESID 71 (V): HA 2.847 2.847 3.361 -0.514 RESID 71 (V): C 178.310 178.310 176.297 2.013 RESID 71 (V): CA 66.030 66.030 64.944 1.086 RESID 71 (V): CB 32.110 32.110 30.864 1.246 RESID 71 (V): H 8.597 8.597 8.845 -0.248 RESID 72 (E): N 119.350 119.350 120.740 -1.390 RESID 72 (E): HA 3.955 3.955 4.198 -0.243 RESID 72 (E): C 177.650 177.650 177.791 -0.141 RESID 72 (E): CA 59.260 59.260 58.621 0.639 RESID 72 (E): CB 28.940 28.940 29.731 -0.791 RESID 72 (E): H 9.107 9.107 7.763 1.344 RESID 73 (D): N 115.250 115.250 117.156 -1.906 RESID 73 (D): HA 4.544 4.544 4.785 -0.241 RESID 73 (D): C 175.460 175.460 175.943 -0.483 RESID 73 (D): CA 54.030 54.030 54.082 -0.052 RESID 73 (D): CB 41.350 41.350 41.590 -0.240 RESID 73 (D): H 7.039 7.039 8.103 -1.064 RESID 74 (K): N 115.850 115.850 118.591 -2.741 RESID 74 (K): HA 3.502 3.502 3.997 -0.495 RESID 74 (K): C 174.920 174.920 175.296 -0.376 RESID 74 (K): CA 57.180 57.180 57.404 -0.224 RESID 74 (K): CB 29.100 29.100 31.027 -1.927 RESID 74 (K): H 8.012 8.012 7.934 0.078 RESID 75 (T): N 111.710 111.710 116.857 -5.147 RESID 75 (T): HA 4.725 4.725 4.667 0.058 RESID 75 (T): C 172.150 172.150 173.229 -1.079 RESID 75 (T): CA 60.740 60.740 61.420 -0.680 RESID 75 (T): CB 70.900 70.900 70.081 0.819 RESID 75 (T): H 7.763 7.763 7.747 0.016 RESID 76 (F): N 117.220 117.220 124.799 -7.579 RESID 76 (F): HA 5.968 5.968 5.570 0.398 RESID 76 (F): C 173.250 173.250 174.083 -0.833 RESID 76 (F): CA 54.920 54.920 54.985 -0.065 RESID 76 (F): CB 42.780 42.780 40.642 2.138 RESID 76 (F): H 7.992 7.992 8.279 -0.287 RESID 77 (V): N 120.030 120.030 122.320 -2.290 RESID 77 (V): HA 4.015 4.015 4.485 -0.470 RESID 77 (V): C 173.310 173.310 174.355 -1.045 RESID 77 (V): CA 60.840 60.840 61.157 -0.317 RESID 77 (V): CB 37.410 37.410 35.928 1.482 RESID 77 (V): H 9.447 9.447 9.336 0.111 RESID 78 (I): N 125.240 125.240 123.771 1.469 RESID 78 (I): HA 4.433 4.433 5.080 -0.647 RESID 78 (I): C 174.090 174.090 175.196 -1.106 RESID 78 (I): CA 60.081 60.081 60.282 -0.201 RESID 78 (I): CB 38.340 38.340 40.099 -1.760 RESID 78 (I): H 8.155 8.155 8.357 -0.202 RESID 79 (Y): N 130.130 130.130 128.719 1.411 RESID 79 (Y): HA 4.422 4.422 5.003 -0.581 RESID 79 (Y): C 172.740 172.740 173.867 -1.127 RESID 79 (Y): CA 57.390 57.390 56.952 0.438 RESID 79 (Y): CB 40.820 40.820 42.941 -2.121 RESID 79 (Y): H 9.328 9.328 9.411 -0.083 RESID 80 (G): N 114.140 114.140 112.087 2.053 RESID 80 (G): C 171.090 171.090 173.084 -1.994 RESID 80 (G): CA 42.860 42.860 43.642 -0.782 RESID 80 (G): H 7.837 7.837 7.973 -0.136 RESID 81 (D): N 115.660 115.660 120.642 -4.982 RESID 81 (D): HA 4.248 4.248 4.502 -0.254 RESID 81 (D): C 176.980 176.980 177.994 -1.014 RESID 81 (D): CA 51.950 51.950 54.353 -2.403 RESID 81 (D): CB 41.260 41.260 42.555 -1.295 RESID 81 (D): H 7.633 7.633 8.439 -0.806 RESID 82 (K): N 120.470 120.470 121.911 -1.441 RESID 82 (K): HA 3.764 3.764 3.908 -0.144 RESID 82 (K): C 176.350 176.350 178.656 -2.306 RESID 82 (K): CA 59.290 59.290 59.690 -0.400 RESID 82 (K): CB 33.720 33.720 32.394 1.327 RESID 82 (K): H 9.212 9.212 8.600 0.612 RESID 83 (G): N 105.260 105.260 106.873 -1.613 RESID 83 (G): C 176.540 176.540 175.982 0.558 RESID 83 (G): CA 46.260 46.260 47.011 -0.751 RESID 83 (G): H 8.367 8.367 8.015 0.352 RESID 84 (I): N 117.510 117.510 123.038 -5.528 RESID 84 (I): HA 3.644 3.644 3.628 0.016 RESID 84 (I): C 177.010 177.010 177.869 -0.859 RESID 84 (I): CA 63.636 63.636 65.301 -1.665 RESID 84 (I): CB 38.820 38.820 38.114 0.706 RESID 84 (I): H 7.040 7.040 7.337 -0.297 RESID 85 (N): N 117.400 117.400 116.998 0.402 RESID 85 (N): HA 4.115 4.115 4.391 -0.276 RESID 85 (N): C 176.600 176.600 176.647 -0.047 RESID 85 (N): CA 55.840 55.840 56.174 -0.334 RESID 85 (N): CB 37.720 37.720 38.311 -0.591 RESID 85 (N): H 7.351 7.351 7.975 -0.624 RESID 86 (D): N 115.890 115.890 118.348 -2.458 RESID 86 (D): HA 4.391 4.391 4.575 -0.184 RESID 86 (D): C 177.240 177.240 176.990 0.250 RESID 86 (D): CA 56.260 56.260 56.344 -0.084 RESID 86 (D): CB 41.200 41.200 41.260 -0.060 RESID 86 (D): H 8.377 8.377 8.319 0.058 RESID 87 (V): N 109.640 109.640 117.511 -7.871 RESID 87 (V): HA 4.473 4.473 4.237 0.236 RESID 87 (V): C 175.780 175.780 175.135 0.645 RESID 87 (V): CA 61.320 61.320 62.608 -1.288 RESID 87 (V): CB 34.170 34.170 33.616 0.554 RESID 87 (V): H 7.196 7.196 7.565 -0.369 RESID 88 (V): N 113.200 113.200 111.772 1.428 RESID 88 (V): HA 3.789 3.789 4.156 -0.367 RESID 88 (V): C 175.760 175.760 174.142 1.618 RESID 88 (V): CA 60.640 60.640 59.273 1.367 RESID 88 (V): CB 32.970 32.970 33.875 -0.905 RESID 88 (V): H 6.921 6.921 7.785 -0.864 RESID 89 (S): N 114.460 114.460 115.219 -0.759 RESID 89 (S): HA 4.546 4.546 4.823 -0.277 RESID 89 (S): C 175.720 175.720 175.082 0.638 RESID 89 (S): CA 57.330 57.330 56.815 0.515 RESID 89 (S): CB 64.500 64.500 65.995 -1.495 RESID 89 (S): H 7.738 7.738 8.209 -0.471 RESID 90 (D): N 120.250 120.250 122.718 -2.468 RESID 90 (D): HA 4.361 4.361 4.428 -0.067 RESID 90 (D): C 176.630 176.630 178.269 -1.639 RESID 90 (D): CA 57.050 57.050 57.097 -0.047 RESID 90 (D): CB 40.540 40.540 40.717 -0.177 RESID 90 (D): H 8.687 8.687 8.846 -0.159 RESID 91 (D): N 116.800 116.800 117.722 -0.922 RESID 91 (D): HA 4.605 4.605 4.569 0.036 RESID 91 (D): C 177.610 177.610 178.051 -0.441 RESID 91 (D): CA 52.890 52.890 56.089 -3.199 RESID 91 (D): CB 40.230 40.230 40.631 -0.401 RESID 91 (D): H 8.250 8.250 8.652 -0.402 RESID 92 (F): N 122.130 122.130 121.236 0.894 RESID 92 (F): HA 3.857 3.857 4.415 -0.558 RESID 92 (F): C 177.040 177.040 176.772 0.268 RESID 92 (F): CA 61.910 61.910 60.566 1.344 RESID 92 (F): CB 40.696 40.696 39.656 1.040 RESID 92 (F): H 7.564 7.564 7.917 -0.353 RESID 93 (W): N 113.980 113.980 119.257 -5.277 RESID 93 (W): HA 4.726 4.726 4.592 0.134 RESID 93 (W): C 176.420 176.420 177.980 -1.560 RESID 93 (W): CA 56.020 56.020 59.675 -3.655 RESID 93 (W): CB 29.990 29.990 29.299 0.691 RESID 93 (W): H 8.532 8.532 7.910 0.622 RESID 94 (D): N 122.120 122.120 119.732 2.388 RESID 94 (D): HA 4.228 4.228 4.501 -0.273 RESID 94 (D): C 178.550 178.550 178.064 0.486 RESID 94 (D): CA 59.120 59.120 57.982 1.138 RESID 94 (D): CB 39.140 39.140 40.660 -1.520 RESID 94 (D): H 7.904 7.904 8.295 -0.391 RESID 95 (T): N 111.200 111.200 110.815 0.385 RESID 95 (T): HA 4.004 4.004 4.018 -0.014 RESID 95 (T): C 177.630 177.630 176.648 0.982 RESID 95 (T): CA 65.560 65.560 65.853 -0.293 RESID 95 (T): CB 68.230 68.230 68.613 -0.383 RESID 95 (T): H 8.559 8.559 7.705 0.854 RESID 96 (T): N 123.230 123.230 118.900 4.330 RESID 96 (T): HA 3.725 3.725 3.807 -0.082 RESID 96 (T): C 175.410 175.410 176.477 -1.067 RESID 96 (T): CA 68.286 68.286 66.825 1.461 RESID 96 (T): CB 68.200 68.200 68.519 -0.319 RESID 96 (T): H 7.991 7.991 7.682 0.309 RESID 97 (R): N 119.960 119.960 120.754 -0.794 RESID 97 (R): HA 3.829 3.829 3.955 -0.126 RESID 97 (R): C 178.320 178.320 178.747 -0.427 RESID 97 (R): CA 60.390 60.390 59.922 0.468 RESID 97 (R): CB 29.870 29.870 30.133 -0.263 RESID 97 (R): H 8.825 8.825 7.863 0.962 RESID 98 (N): N 115.680 115.680 117.761 -2.081 RESID 98 (N): HA 4.390 4.390 4.493 -0.103 RESID 98 (N): C 176.620 176.620 177.399 -0.779 RESID 98 (N): CA 56.050 56.050 56.489 -0.439 RESID 98 (N): CB 38.220 38.220 38.533 -0.313 RESID 98 (N): H 8.508 8.508 8.362 0.146 RESID 99 (A): N 120.830 120.830 123.725 -2.895 RESID 99 (A): HA 4.020 4.020 4.001 0.019 RESID 99 (A): C 179.800 179.800 179.230 0.570 RESID 99 (A): CA 54.770 54.770 55.096 -0.326 RESID 99 (A): CB 18.110 18.110 18.612 -0.502 RESID 99 (A): H 7.447 7.447 7.764 -0.317 RESID 100 (I): N 116.240 116.240 119.588 -3.348 RESID 100 (I): HA 3.203 3.203 3.484 -0.281 RESID 100 (I): C 178.050 178.050 177.720 0.330 RESID 100 (I): CA 64.550 64.550 65.261 -0.711 RESID 100 (I): CB 37.640 37.640 37.231 0.409 RESID 100 (I): H 7.339 7.339 7.700 -0.361 RESID 101 (Q): N 118.750 118.750 119.244 -0.494 RESID 101 (Q): HA 3.917 3.917 3.786 0.131 RESID 101 (Q): C 177.870 177.870 178.416 -0.546 RESID 101 (Q): CA 59.200 59.200 59.190 0.010 RESID 101 (Q): CB 28.860 28.860 28.842 0.018 RESID 101 (Q): H 8.359 8.359 8.196 0.163 RESID 102 (L): N 117.790 117.790 120.359 -2.569 RESID 102 (L): HA 3.951 3.951 4.050 -0.099 RESID 102 (L): C 179.550 179.550 179.110 0.440 RESID 102 (L): CA 58.190 58.190 58.073 0.117 RESID 102 (L): CB 42.320 42.320 41.812 0.508 RESID 102 (L): H 8.119 8.119 7.915 0.204 RESID 103 (Q): N 113.650 113.650 118.082 -4.432 RESID 103 (Q): HA 4.426 4.426 4.105 0.321 RESID 103 (Q): C 179.680 179.680 178.697 0.983 RESID 103 (Q): CA 56.550 56.550 58.684 -2.134 RESID 103 (Q): CB 27.480 27.480 28.546 -1.066 RESID 103 (Q): H 6.636 6.636 7.714 -1.078 RESID 104 (F): N 123.740 123.740 120.892 2.848 RESID 104 (F): HA 3.895 3.895 4.292 -0.397 RESID 104 (F): C 180.130 180.130 177.814 2.316 RESID 104 (F): CA 59.760 59.760 61.419 -1.659 RESID 104 (F): CB 36.620 36.620 39.054 -2.434 RESID 104 (F): H 9.161 9.161 8.897 0.264 RESID 105 (K): N 119.280 119.280 118.618 0.662 RESID 105 (K): HA 4.126 4.126 4.114 0.012 RESID 105 (K): C 177.290 177.290 178.221 -0.931 RESID 105 (K): CA 58.913 58.913 58.834 0.079 RESID 105 (K): CB 31.920 31.920 32.210 -0.290 RESID 105 (K): H 8.519 8.519 8.325 0.194 RESID 106 (Q): N 114.530 114.530 115.801 -1.271 RESID 106 (Q): HA 4.415 4.415 4.259 0.156 RESID 106 (Q): C 175.450 175.450 176.885 -1.435 RESID 106 (Q): CA 54.850 54.850 57.119 -2.269 RESID 106 (Q): CB 30.010 30.010 29.887 0.123 RESID 106 (Q): H 6.934 6.934 7.536 -0.602 RESID 107 (G): N 106.800 106.800 105.483 1.317 RESID 107 (G): C 173.140 173.140 173.631 -0.491 RESID 107 (G): CA 44.930 44.930 44.358 0.572 RESID 107 (G): H 7.722 7.722 8.165 -0.443 RESID 108 (N): N 120.230 120.230 120.955 -0.725 RESID 108 (N): HA 4.827 4.827 4.720 0.107 RESID 108 (N): C 174.820 174.820 174.529 0.291 RESID 108 (N): CA 50.520 50.520 50.331 0.189 RESID 108 (N): CB 37.090 37.090 37.140 -0.050 RESID 108 (N): H 7.654 7.654 7.891 -0.237 RESID 109 (F): N 122.130 122.130 123.562 -1.432 RESID 109 (F): HA 4.038 4.038 3.512 0.526 RESID 109 (F): C 177.270 177.270 177.427 -0.157 RESID 109 (F): CA 60.670 60.670 60.759 -0.089 RESID 109 (F): CB 38.220 38.220 38.106 0.114 RESID 109 (F): H 7.231 7.231 7.152 0.079 RESID 110 (K): N 118.670 118.670 119.639 -0.969 RESID 110 (K): HA 3.610 3.610 3.796 -0.186 RESID 110 (K): C 177.680 177.680 178.488 -0.808 RESID 110 (K): CA 60.050 60.050 60.800 -0.750 RESID 110 (K): CB 29.680 29.680 32.056 -2.376 RESID 110 (K): H 8.727 8.727 8.777 -0.050 RESID 111 (Q): N 117.980 117.980 118.627 -0.647 RESID 111 (Q): HA 3.491 3.491 4.123 -0.632 RESID 111 (Q): C 177.640 177.640 178.344 -0.704 RESID 111 (Q): CA 57.530 57.530 58.745 -1.214 RESID 111 (Q): CB 28.460 28.460 28.158 0.302 RESID 111 (Q): H 8.442 8.442 8.286 0.156 RESID 112 (G): N 103.740 103.740 108.128 -4.388 RESID 112 (G): C 173.970 173.970 176.340 -2.370 RESID 112 (G): CA 48.730 48.730 46.922 1.808 RESID 112 (G): H 8.196 8.196 8.076 0.120 RESID 113 (L): N 119.640 119.640 122.826 -3.186 RESID 113 (L): HA 3.868 3.868 4.057 -0.189 RESID 113 (L): C 177.480 177.480 178.967 -1.487 RESID 113 (L): CA 58.150 58.150 57.687 0.463 RESID 113 (L): CB 41.920 41.920 42.063 -0.143 RESID 113 (L): H 7.614 7.614 8.416 -0.802 RESID 114 (V): N 118.510 118.510 121.152 -2.642 RESID 114 (V): HA 3.269 3.269 3.532 -0.263 RESID 114 (V): C 177.330 177.330 177.861 -0.531 RESID 114 (V): CA 67.787 67.787 67.387 0.400 RESID 114 (V): CB 31.600 31.600 31.713 -0.113 RESID 114 (V): H 8.284 8.284 8.543 -0.259 RESID 115 (D): N 119.440 119.440 119.058 0.382 RESID 115 (D): HA 4.261 4.261 4.518 -0.257 RESID 115 (D): C 179.840 179.840 178.727 1.113 RESID 115 (D): CA 56.950 56.950 56.761 0.189 RESID 115 (D): CB 39.840 39.840 40.247 -0.407 RESID 115 (D): H 8.724 8.724 8.661 0.063 RESID 116 (G): N 107.280 107.280 108.833 -1.553 RESID 116 (G): C 174.130 174.130 176.076 -1.946 RESID 116 (G): CA 47.190 47.190 46.876 0.314 RESID 116 (G): H 8.370 8.370 8.020 0.350 RESID 117 (I): N 123.350 123.350 122.570 0.780 RESID 117 (I): HA 3.307 3.307 3.577 -0.270 RESID 117 (I): C 176.750 176.750 177.232 -0.482 RESID 117 (I): CA 66.168 66.168 65.499 0.669 RESID 117 (I): CB 37.760 37.760 37.997 -0.237 RESID 117 (I): H 8.573 8.573 8.067 0.506 RESID 118 (E): N 119.220 119.220 120.021 -0.801 RESID 118 (E): HA 4.003 4.003 3.842 0.161 RESID 118 (E): C 180.600 180.600 179.019 1.581 RESID 118 (E): CA 59.472 59.472 59.923 -0.451 RESID 118 (E): CB 29.310 29.310 29.515 -0.205 RESID 118 (E): H 7.998 7.998 8.202 -0.204 RESID 119 (K): N 118.270 118.270 118.713 -0.443 RESID 119 (K): HA 3.897 3.897 4.059 -0.162 RESID 119 (K): C 179.040 179.040 178.790 0.250 RESID 119 (K): CA 58.090 58.090 58.941 -0.851 RESID 119 (K): CB 31.340 31.340 32.297 -0.957 RESID 119 (K): H 7.846 7.846 7.828 0.018 RESID 120 (A): N 125.280 125.280 123.241 2.039 RESID 120 (A): HA 4.195 4.195 3.958 0.237 RESID 120 (A): C 180.230 180.230 179.444 0.786 RESID 120 (A): CA 55.040 55.040 55.038 0.002 RESID 120 (A): CB 17.380 17.380 18.309 -0.929 RESID 120 (A): H 9.092 9.092 7.669 1.423 RESID 121 (G): N 104.130 104.130 106.728 -2.598 RESID 121 (G): C 174.930 174.930 175.970 -1.040 RESID 121 (G): CA 47.590 47.590 47.029 0.561 RESID 121 (G): H 8.606 8.606 8.712 -0.106 RESID 122 (M): N 117.000 117.000 122.302 -5.302 RESID 122 (M): HA 4.183 4.183 4.133 0.050 RESID 122 (M): C 178.500 178.500 177.956 0.544 RESID 122 (M): CA 57.470 57.470 57.490 -0.020 RESID 122 (M): CB 32.200 32.200 32.330 -0.130 RESID 122 (M): H 7.284 7.284 8.068 -0.784 RESID 123 (A): N 124.060 124.060 121.515 2.545 RESID 123 (A): HA 4.076 4.076 4.204 -0.128 RESID 123 (A): C 180.880 180.880 180.626 0.254 RESID 123 (A): CA 54.760 54.760 54.783 -0.023 RESID 123 (A): CB 17.590 17.590 18.121 -0.531 RESID 123 (A): H 8.308 8.308 8.004 0.304 RESID 124 (L): N 117.060 117.060 120.279 -3.219 RESID 124 (L): HA 4.270 4.270 4.300 -0.030 RESID 124 (L): C 179.170 179.170 179.121 0.049 RESID 124 (L): CA 57.840 57.840 57.959 -0.119 RESID 124 (L): CB 42.920 42.920 41.867 1.053 RESID 124 (L): H 8.871 8.871 8.803 0.068 RESID 125 (A): N 120.950 120.950 120.036 0.914 RESID 125 (A): HA 3.956 3.956 4.449 -0.493 RESID 125 (A): C 177.740 177.740 178.876 -1.136 RESID 125 (A): CA 55.220 55.220 54.748 0.472 RESID 125 (A): CB 19.180 19.180 18.526 0.654 RESID 125 (A): H 7.829 7.829 8.438 -0.609 RESID 126 (K): N 113.320 113.320 117.113 -3.793 RESID 126 (K): HA 3.798 3.798 4.137 -0.339 RESID 126 (K): C 176.550 176.550 177.967 -1.417 RESID 126 (K): CA 58.490 58.490 57.637 0.853 RESID 126 (K): CB 32.620 32.620 32.219 0.401 RESID 126 (K): H 6.971 6.971 7.749 -0.778 RESID 127 (Y): N 113.850 113.850 116.270 -2.420 RESID 127 (Y): HA 4.067 4.067 4.273 -0.206 RESID 127 (Y): C 174.390 174.390 175.950 -1.560 RESID 127 (Y): CA 58.770 58.770 59.879 -1.109 RESID 127 (Y): CB 41.930 41.930 39.617 2.313 RESID 127 (Y): H 6.817 6.817 7.796 -0.979 RESID 128 (F): N 116.130 116.130 116.963 -0.833 RESID 128 (F): HA 4.907 4.907 5.062 -0.155 RESID 128 (F): C 172.450 172.450 173.272 -0.822 RESID 128 (F): CA 55.003 55.003 54.882 0.121 RESID 128 (F): CB 38.550 38.550 39.371 -0.821 RESID 128 (F): H 8.688 8.688 8.583 0.105 RESID 129 (P): HA 4.680 4.680 4.501 0.179 RESID 129 (P): C 175.720 175.720 176.549 -0.829 RESID 129 (P): CA 63.382 63.382 62.786 0.596 RESID 129 (P): CB 31.810 31.810 32.091 -0.281 RESID 130 (W): N 123.170 123.170 128.669 -5.499 RESID 130 (W): HA 4.031 4.031 4.448 -0.417 RESID 130 (W): C 175.310 175.310 175.840 -0.530 RESID 130 (W): CA 59.510 59.510 58.530 0.980 RESID 130 (W): CB 29.300 29.300 30.456 -1.156 RESID 130 (W): H 7.910 7.910 8.625 -0.715 RESID 131 (K): N 127.060 127.060 126.087 0.973 RESID 131 (K): HA 4.260 4.260 4.278 -0.018 RESID 131 (K): C 174.450 174.450 176.014 -1.564 RESID 131 (K): CA 53.240 53.240 54.307 -1.067 RESID 131 (K): CB 35.250 35.250 34.807 0.443 RESID 131 (K): H 8.097 8.097 7.384 0.713 RESID 132 (K): N 116.250 116.250 121.580 -5.330 RESID 132 (K): HA 3.398 3.398 3.482 -0.084 RESID 132 (K): C 176.550 176.550 176.185 0.365 RESID 132 (K): CA 58.140 58.140 57.988 0.152 RESID 132 (K): CB 31.880 31.880 32.333 -0.453 RESID 132 (K): H 7.761 7.761 8.413 -0.652 RESID 133 (D): N 116.600 116.600 117.720 -1.120 RESID 133 (D): HA 4.351 4.351 4.654 -0.303 RESID 133 (D): C 175.320 175.320 175.682 -0.362 RESID 133 (D): CA 52.520 52.520 53.396 -0.876 RESID 133 (D): CB 38.720 38.720 40.039 -1.319 RESID 133 (D): H 7.633 7.633 7.733 -0.100 RESID 134 (D): N 119.140 119.140 120.850 -1.710 RESID 134 (D): HA 3.989 3.989 4.413 -0.424 RESID 134 (D): C 175.500 175.500 176.675 -1.175 RESID 134 (D): CA 56.410 56.410 54.244 2.166 RESID 134 (D): CB 42.740 42.740 42.056 0.684 RESID 134 (D): H 7.251 7.251 7.296 -0.045 RESID 135 (I): N 123.230 123.230 119.979 3.251 RESID 135 (I): HA 4.301 4.301 4.433 -0.132 RESID 135 (I): C 176.300 176.300 174.869 1.431 RESID 135 (I): CA 58.640 58.640 59.608 -0.968 RESID 135 (I): CB 40.800 40.800 39.541 1.259 RESID 135 (I): H 8.351 8.351 8.136 0.215 RESID 136 (D): N 131.670 131.670 128.258 3.412 RESID 136 (D): HA 5.640 5.640 4.697 0.943 RESID 136 (D): C 176.150 176.150 176.356 -0.206 RESID 136 (D): CA 52.560 52.560 54.044 -1.484 RESID 136 (D): CB 38.180 38.180 41.312 -3.132 RESID 136 (D): H 9.036 9.036 8.658 0.378 RESID 137 (E): N 125.270 125.270 123.591 1.679 RESID 137 (E): HA 3.735 3.735 4.301 -0.566 RESID 137 (E): C 176.110 176.110 176.272 -0.162 RESID 137 (E): CA 59.490 59.490 57.231 2.259 RESID 137 (E): CB 32.880 32.880 30.200 2.680 RESID 137 (E): H 8.435 8.435 8.744 -0.309 RESID 138 (L): N 117.210 117.210 120.004 -2.794 RESID 138 (L): HA 4.960 4.960 4.797 0.163 RESID 138 (L): C 173.560 173.560 174.606 -1.046 RESID 138 (L): CA 50.310 50.310 51.528 -1.218 RESID 138 (L): CB 41.350 41.350 42.996 -1.646 RESID 138 (L): H 8.308 8.308 7.645 0.663 RESID 139 (P): HA 4.335 4.335 4.671 -0.336 RESID 139 (P): C 177.700 177.700 175.989 1.711 RESID 139 (P): CA 62.550 62.550 61.851 0.699 RESID 139 (P): CB 32.520 32.520 33.338 -0.818 RESID 140 (N): N 120.930 120.930 117.207 3.723 RESID 140 (N): HA 4.730 4.730 4.675 0.055 RESID 140 (N): C 174.460 174.460 174.716 -0.256 RESID 140 (N): CA 52.790 52.790 53.734 -0.945 RESID 140 (N): CB 38.520 38.520 39.346 -0.826 RESID 140 (N): H 9.213 9.213 8.638 0.575 RESID 141 (T): N 107.730 107.730 116.066 -8.336 RESID 141 (T): HA 3.853 3.853 4.179 -0.326 RESID 141 (T): C 176.410 176.410 174.352 2.058 RESID 141 (T): CA 61.560 61.560 63.250 -1.690 RESID 141 (T): CB 69.450 69.450 69.513 -0.063 RESID 141 (T): H 7.003 7.003 7.568 -0.565 RESID 142 (I): N 129.530 129.530 125.518 4.012 RESID 142 (I): HA 3.976 3.976 3.803 0.173 RESID 142 (I): C 176.020 176.020 176.326 -0.306 RESID 142 (I): CA 62.150 62.150 62.536 -0.386 RESID 142 (I): CB 37.890 37.890 38.267 -0.377 RESID 142 (I): H 9.030 9.030 8.570 0.460 RESID 143 (S): N 124.630 124.630 123.223 1.407 RESID 143 (S): HA 4.481 4.481 4.892 -0.411 RESID 143 (S): C 172.920 172.920 172.755 0.165 RESID 143 (S): CA 57.120 57.120 58.126 -1.006 RESID 143 (S): CB 60.710 60.710 64.609 -3.900 RESID 143 (S): H 8.709 8.709 8.767 -0.058 RESID 144 (K): N 126.170 126.170 119.358 6.812 RESID 144 (K): HA 4.954 4.954 4.879 0.075 RESID 144 (K): C 175.910 175.910 175.218 0.692 RESID 144 (K): CA 54.580 54.580 54.665 -0.085 RESID 144 (K): CB 35.170 35.170 35.613 -0.443 RESID 144 (K): H 8.043 8.043 8.192 -0.149 N HA C CA CB H RESID 4 (I): 4.564 -0.387 0.466 0.964 -2.213 0.512 RESID 5 (E): -1.512 -0.357 -0.635 -0.470 -1.798 -0.212 RESID 6 (E): -0.189 -0.407 0.702 -0.099 -0.019 -0.392 RESID 7 (F): -1.786 -0.186 -0.826 0.632 -0.063 -0.592 RESID 8 (L): -1.855 0.137 0.679 -0.697 0.736 0.249 RESID 9 (T): -3.119 0.120 -0.388 -0.780 0.402 0.767 RESID 10 (A): -6.304 -0.217 1.892 0.852 -0.948 -0.053 RESID 11 (E): -0.773 -0.038 0.437 0.049 -0.379 0.639 RESID 12 (E): 2.089 -0.269 -0.989 -0.006 1.090 -0.300 RESID 13 (E): -1.066 -0.393 -0.596 1.325 -0.395 0.260 RESID 14 (K): -2.184 -0.128 -1.153 -0.113 -0.197 -0.281 RESID 15 (A): -1.977 -0.030 0.831 -0.149 -0.666 -0.116 RESID 16 (I): 0.508 -0.190 -0.974 0.787 -0.780 0.156 RESID 17 (V): 0.201 -0.044 0.510 0.505 -0.283 0.054 RESID 18 (D): 0.646 -0.210 -0.019 -0.220 -0.828 0.454 RESID 19 (A): 0.345 0.050 1.072 0.307 -0.591 0.505 RESID 20 (I): 3.974 -0.271 -1.237 1.619 0.462 0.483 RESID 21 (R): 1.666 -0.252 1.970 0.059 -0.993 0.659 RESID 22 (D): 1.521 -0.330 1.696 1.184 -1.486 0.462 RESID 23 (A): 2.718 0.152 1.575 0.563 0.099 0.882 RESID 24 (E): -1.674 0.055 -1.121 -0.151 -1.423 0.545 RESID 25 (K): -0.138 -0.232 0.033 -0.878 -0.129 -0.266 RESID 26 (N): -1.044 -0.050 0.110 -0.771 -1.622 -0.030 RESID 27 (T): -1.055 0.425 -2.403 -3.440 -0.220 -0.426 RESID 28 (S): -2.823 0.007 2.392 -0.197 1.194 -0.675 RESID 29 (G): 3.575 ----- -1.158 0.804 ----- 1.341 RESID 30 (E): 2.196 0.050 -0.688 -1.194 0.475 -1.267 RESID 31 (I): -1.939 0.219 0.670 -0.335 1.202 -0.148 RESID 32 (R): -1.887 0.171 0.240 0.487 -0.475 -0.119 RESID 33 (V): -2.697 0.345 0.432 -0.406 0.285 -0.277 RESID 34 (H): -3.274 0.646 -0.073 0.397 4.484 -0.613 RESID 35 (L): -3.966 0.018 0.329 -1.677 -0.129 -0.308 RESID 36 (E): -8.011 0.057 -0.858 -0.966 -1.397 -0.357 RESID 37 (K): 1.006 -0.353 -0.780 2.412 -0.041 0.472 RESID 38 (T): -3.006 -0.142 -2.292 -0.754 -1.190 -0.232 RESID 39 (S): -3.555 -0.012 0.664 -0.856 0.625 -0.234 RESID 40 (E): 4.115 -0.326 0.171 0.938 -0.258 0.234 RESID 41 (I): -1.666 0.122 0.456 0.300 0.727 0.074 RESID 42 (D): 0.244 -0.504 0.203 1.236 1.284 -0.102 RESID 43 (V): -2.858 0.132 -1.957 -0.482 -0.841 -0.646 RESID 44 (F): 1.509 -0.129 0.560 0.592 -0.173 -0.174 RESID 45 (D): 0.663 -0.012 0.047 -0.429 -2.290 -0.511 RESID 46 (R): -1.046 -0.036 -1.299 -2.201 -1.540 -0.014 RESID 47 (A): -0.136 -0.721 -1.104 0.072 -0.736 -0.123 RESID 48 (M): -2.678 -0.803 0.428 0.134 0.585 -0.063 RESID 49 (D): 0.988 0.043 -0.142 -0.271 -0.395 -0.353 RESID 50 (V): 1.998 -0.398 -1.166 0.545 -1.224 0.125 RESID 51 (F): -0.489 -0.362 -0.229 -0.341 0.186 0.421 RESID 52 (H): -2.737 -0.185 1.526 0.725 -1.719 -0.786 RESID 53 (N): 6.724 -0.244 0.426 0.966 -0.320 0.583 RESID 54 (L): -0.958 -0.139 -0.242 -0.912 0.776 0.517 RESID 55 (K): 1.853 -0.076 -0.056 -0.630 -1.806 0.622 RESID 56 (M): -1.966 -0.372 -2.660 0.035 -2.013 -0.486 RESID 57 (D): -2.147 -0.550 -0.629 -1.793 -1.325 0.660 RESID 58 (N): -0.634 0.180 -0.367 -0.769 -0.230 -0.502 RESID 59 (T): -3.335 -0.198 1.241 -0.142 -1.392 -0.159 RESID 60 (K): 1.897 -0.211 1.900 0.595 -0.180 1.521 RESID 61 (L): -2.247 0.001 -0.226 -1.260 -2.189 0.627 RESID 62 (Q): 2.059 -0.211 0.304 -0.046 0.297 -0.460 RESID 63 (N): -0.286 -0.539 -1.176 -1.574 -4.671 0.395 RESID 64 (G): -2.683 ----- -0.196 -0.914 ----- 0.365 RESID 65 (V): -5.555 -0.026 -1.688 -0.785 1.469 -0.225 RESID 66 (L): -1.272 -0.263 0.235 -1.506 0.941 -0.331 RESID 67 (I): -1.540 -0.308 -1.563 0.645 -0.776 -0.147 RESID 68 (Y): -0.865 -0.210 0.126 -0.870 1.219 0.034 RESID 69 (V): -1.997 -0.424 -1.389 0.415 -0.601 -0.401 RESID 70 (A): -0.388 -0.444 -0.479 -1.000 -1.695 -1.013 RESID 71 (V): 1.195 -0.514 2.013 1.086 1.246 -0.248 RESID 72 (E): -1.390 -0.243 -0.141 0.639 -0.791 1.344 RESID 73 (D): -1.906 -0.241 -0.483 -0.052 -0.240 -1.064 RESID 74 (K): -2.741 -0.495 -0.376 -0.224 -1.927 0.078 RESID 75 (T): -5.147 0.058 -1.079 -0.680 0.819 0.016 RESID 76 (F): -7.579 0.398 -0.833 -0.065 2.138 -0.287 RESID 77 (V): -2.290 -0.470 -1.045 -0.317 1.482 0.111 RESID 78 (I): 1.469 -0.647 -1.106 -0.201 -1.760 -0.202 RESID 79 (Y): 1.411 -0.581 -1.127 0.438 -2.121 -0.083 RESID 80 (G): 2.053 ----- -1.994 -0.782 ----- -0.136 RESID 81 (D): -4.982 -0.254 -1.014 -2.403 -1.295 -0.806 RESID 82 (K): -1.441 -0.144 -2.306 -0.400 1.327 0.612 RESID 83 (G): -1.613 ----- 0.558 -0.751 ----- 0.352 RESID 84 (I): -5.528 0.016 -0.859 -1.665 0.706 -0.297 RESID 85 (N): 0.402 -0.276 -0.047 -0.334 -0.591 -0.624 RESID 86 (D): -2.458 -0.184 0.250 -0.084 -0.060 0.058 RESID 87 (V): -7.871 0.236 0.645 -1.288 0.554 -0.369 RESID 88 (V): 1.428 -0.367 1.618 1.367 -0.905 -0.864 RESID 89 (S): -0.759 -0.277 0.638 0.515 -1.495 -0.471 RESID 90 (D): -2.468 -0.067 -1.639 -0.047 -0.177 -0.159 RESID 91 (D): -0.922 0.036 -0.441 -3.199 -0.401 -0.402 RESID 92 (F): 0.894 -0.558 0.268 1.344 1.040 -0.353 RESID 93 (W): -5.277 0.134 -1.560 -3.655 0.691 0.622 RESID 94 (D): 2.388 -0.273 0.486 1.138 -1.520 -0.391 RESID 95 (T): 0.385 -0.014 0.982 -0.293 -0.383 0.854 RESID 96 (T): 4.330 -0.082 -1.067 1.461 -0.319 0.309 RESID 97 (R): -0.794 -0.126 -0.427 0.468 -0.263 0.962 RESID 98 (N): -2.081 -0.103 -0.779 -0.439 -0.313 0.146 RESID 99 (A): -2.895 0.019 0.570 -0.326 -0.502 -0.317 RESID 100 (I): -3.348 -0.281 0.330 -0.711 0.409 -0.361 RESID 101 (Q): -0.494 0.131 -0.546 0.010 0.018 0.163 RESID 102 (L): -2.569 -0.099 0.440 0.117 0.508 0.204 RESID 103 (Q): -4.432 0.321 0.983 -2.134 -1.066 -1.078 RESID 104 (F): 2.848 -0.397 2.316 -1.659 -2.434 0.264 RESID 105 (K): 0.662 0.012 -0.931 0.079 -0.290 0.194 RESID 106 (Q): -1.271 0.156 -1.435 -2.269 0.123 -0.602 RESID 107 (G): 1.317 ----- -0.491 0.572 ----- -0.443 RESID 108 (N): -0.725 0.107 0.291 0.189 -0.050 -0.237 RESID 109 (F): -1.432 0.526 -0.157 -0.089 0.114 0.079 RESID 110 (K): -0.969 -0.186 -0.808 -0.750 -2.376 -0.050 RESID 111 (Q): -0.647 -0.632 -0.704 -1.214 0.302 0.156 RESID 112 (G): -4.388 ----- -2.370 1.808 ----- 0.120 RESID 113 (L): -3.186 -0.189 -1.487 0.463 -0.143 -0.802 RESID 114 (V): -2.642 -0.263 -0.531 0.400 -0.113 -0.259 RESID 115 (D): 0.382 -0.257 1.113 0.189 -0.407 0.063 RESID 116 (G): -1.553 ----- -1.946 0.314 ----- 0.350 RESID 117 (I): 0.780 -0.270 -0.482 0.669 -0.237 0.506 RESID 118 (E): -0.801 0.161 1.581 -0.451 -0.205 -0.204 RESID 119 (K): -0.443 -0.162 0.250 -0.851 -0.957 0.018 RESID 120 (A): 2.039 0.237 0.786 0.002 -0.929 1.423 RESID 121 (G): -2.598 ----- -1.040 0.561 ----- -0.106 RESID 122 (M): -5.302 0.050 0.544 -0.020 -0.130 -0.784 RESID 123 (A): 2.545 -0.128 0.254 -0.023 -0.531 0.304 RESID 124 (L): -3.219 -0.030 0.049 -0.119 1.053 0.068 RESID 125 (A): 0.914 -0.493 -1.136 0.472 0.654 -0.609 RESID 126 (K): -3.793 -0.339 -1.417 0.853 0.401 -0.778 RESID 127 (Y): -2.420 -0.206 -1.560 -1.109 2.313 -0.979 RESID 128 (F): -0.833 -0.155 -0.822 0.121 -0.821 0.105 RESID 129 (P): ----- 0.179 -0.829 0.596 -0.281 ----- RESID 130 (W): -5.499 -0.417 -0.530 0.980 -1.156 -0.715 RESID 131 (K): 0.973 -0.018 -1.564 -1.067 0.443 0.713 RESID 132 (K): -5.330 -0.084 0.365 0.152 -0.453 -0.652 RESID 133 (D): -1.120 -0.303 -0.362 -0.876 -1.319 -0.100 RESID 134 (D): -1.710 -0.424 -1.175 2.166 0.684 -0.045 RESID 135 (I): 3.251 -0.132 1.431 -0.968 1.259 0.215 RESID 136 (D): 3.412 0.943 -0.206 -1.484 -3.132 0.378 RESID 137 (E): 1.679 -0.566 -0.162 2.259 2.680 -0.309 RESID 138 (L): -2.794 0.163 -1.046 -1.218 -1.646 0.663 RESID 139 (P): ----- -0.336 1.711 0.699 -0.818 ----- RESID 140 (N): 3.723 0.055 -0.256 -0.945 -0.826 0.575 RESID 141 (T): -8.336 -0.326 2.058 -1.690 -0.063 -0.565 RESID 142 (I): 4.012 0.173 -0.306 -0.386 -0.377 0.460 RESID 143 (S): 1.407 -0.411 0.165 -1.006 -3.900 -0.058 RESID 144 (K): 6.812 0.075 0.692 -0.085 -0.443 -0.149 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 139 Average Difference: 0.903 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 150 Average Difference: 0.145 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 142 Average Difference: 0.189 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 142 Average Difference: 0.196 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 134 Average Difference: 0.335 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 139 Average Difference: 0.023 +/- 0.522 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 3.963 0.354 RESID 3 (K): C 176.840 176.840 178.751 -1.911 RESID 3 (K): CA 56.180 56.180 58.774 -2.594 RESID 3 (K): CB 33.030 33.030 32.397 0.633 RESID 4 (I): N 122.990 122.990 119.918 3.072 RESID 4 (I): HA 3.919 3.919 4.008 -0.089 RESID 4 (I): C 176.120 176.120 177.981 -1.861 RESID 4 (I): CA 61.530 61.530 64.353 -2.823 RESID 4 (I): CB 38.040 38.040 37.981 0.059 RESID 4 (I): H 8.391 8.391 7.595 0.796 RESID 5 (E): N 123.430 123.430 117.287 6.143 RESID 5 (E): HA 4.116 4.116 4.332 -0.216 RESID 5 (E): C 175.830 175.830 178.228 -2.398 RESID 5 (E): CA 56.900 56.900 57.619 -0.719 RESID 5 (E): CB 29.350 29.350 29.659 -0.309 RESID 5 (E): H 8.508 8.508 7.809 0.699 RESID 6 (E): N 119.490 119.490 119.321 0.169 RESID 6 (E): HA 4.128 4.128 4.081 0.047 RESID 6 (E): C 176.270 176.270 177.324 -1.054 RESID 6 (E): CA 55.700 55.700 58.191 -2.491 RESID 6 (E): CB 30.190 30.190 28.823 1.367 RESID 6 (E): H 7.843 7.843 7.606 0.237 RESID 7 (F): N 121.090 121.090 116.966 4.124 RESID 7 (F): HA 4.284 4.284 4.382 -0.098 RESID 7 (F): C 174.810 174.810 175.730 -0.920 RESID 7 (F): CA 59.660 59.660 60.223 -0.563 RESID 7 (F): CB 39.990 39.990 39.978 0.012 RESID 7 (F): H 8.092 8.092 7.466 0.626 RESID 8 (L): N 116.700 116.700 117.234 -0.534 RESID 8 (L): HA 4.792 4.792 4.979 -0.187 RESID 8 (L): C 176.940 176.940 175.573 1.367 RESID 8 (L): CA 52.730 52.730 52.844 -0.115 RESID 8 (L): CB 45.650 45.650 45.361 0.289 RESID 8 (L): H 7.721 7.721 7.350 0.371 RESID 9 (T): N 113.700 113.700 111.677 2.023 RESID 9 (T): HA 4.397 4.397 4.355 0.042 RESID 9 (T): C 175.410 175.410 176.466 -1.056 RESID 9 (T): CA 60.650 60.650 60.723 -0.073 RESID 9 (T): CB 70.800 70.800 71.235 -0.435 RESID 9 (T): H 9.224 9.224 7.542 1.682 RESID 10 (A): N 123.350 123.350 126.252 -2.902 RESID 10 (A): HA 4.036 4.036 3.988 0.048 RESID 10 (A): C 181.050 181.050 179.330 1.720 RESID 10 (A): CA 55.500 55.500 55.234 0.266 RESID 10 (A): CB 17.914 17.914 18.663 -0.749 RESID 10 (A): H 8.881 8.881 8.844 0.037 RESID 11 (E): N 117.680 117.680 118.513 -0.833 RESID 11 (E): HA 3.949 3.949 4.000 -0.051 RESID 11 (E): C 179.500 179.500 179.306 0.194 RESID 11 (E): CA 59.490 59.490 59.564 -0.074 RESID 11 (E): CB 29.120 29.120 29.383 -0.263 RESID 11 (E): H 8.460 8.460 8.383 0.077 RESID 12 (E): N 121.860 121.860 119.944 1.916 RESID 12 (E): HA 3.818 3.818 4.075 -0.257 RESID 12 (E): C 178.130 178.130 179.114 -0.984 RESID 12 (E): CA 59.210 59.210 59.366 -0.156 RESID 12 (E): CB 30.800 30.800 29.691 1.109 RESID 12 (E): H 7.698 7.698 7.610 0.088 RESID 13 (E): N 118.170 118.170 119.550 -1.380 RESID 13 (E): HA 3.640 3.640 4.024 -0.384 RESID 13 (E): C 178.070 178.070 178.656 -0.586 RESID 13 (E): CA 60.539 60.539 59.314 1.225 RESID 13 (E): CB 29.130 29.130 29.541 -0.411 RESID 13 (E): H 8.493 8.493 8.583 -0.090 RESID 14 (K): N 117.980 117.980 120.040 -2.060 RESID 14 (K): HA 3.887 3.887 3.976 -0.089 RESID 14 (K): C 177.420 177.420 178.664 -1.244 RESID 14 (K): CA 59.350 59.350 59.475 -0.125 RESID 14 (K): CB 32.200 32.200 32.419 -0.219 RESID 14 (K): H 7.650 7.650 8.051 -0.401 RESID 15 (A): N 119.210 119.210 121.058 -1.848 RESID 15 (A): HA 4.098 4.098 4.117 -0.019 RESID 15 (A): C 180.550 180.550 179.999 0.551 RESID 15 (A): CA 54.600 54.600 54.819 -0.219 RESID 15 (A): CB 17.790 17.790 18.306 -0.516 RESID 15 (A): H 7.362 7.362 7.656 -0.294 RESID 16 (I): N 119.990 119.990 119.175 0.815 RESID 16 (I): HA 3.493 3.493 3.789 -0.296 RESID 16 (I): C 176.510 176.510 177.424 -0.914 RESID 16 (I): CA 65.072 65.072 63.882 1.190 RESID 16 (I): CB 37.580 37.580 38.456 -0.876 RESID 16 (I): H 7.592 7.592 7.605 -0.013 RESID 17 (V): N 121.520 121.520 121.625 -0.105 RESID 17 (V): HA 3.504 3.504 3.508 -0.004 RESID 17 (V): C 178.620 178.620 177.967 0.653 RESID 17 (V): CA 67.324 67.324 66.922 0.402 RESID 17 (V): CB 31.350 31.350 31.669 -0.319 RESID 17 (V): H 8.155 8.155 8.319 -0.164 RESID 18 (D): N 120.000 120.000 119.055 0.945 RESID 18 (D): HA 4.223 4.223 4.355 -0.132 RESID 18 (D): C 177.980 177.980 177.581 0.399 RESID 18 (D): CA 57.050 57.050 57.360 -0.310 RESID 18 (D): CB 39.410 39.410 40.734 -1.324 RESID 18 (D): H 8.605 8.605 8.128 0.477 RESID 19 (A): N 122.620 122.620 120.919 1.701 RESID 19 (A): HA 4.194 4.194 4.125 0.069 RESID 19 (A): C 180.720 180.720 179.517 1.203 RESID 19 (A): CA 54.970 54.970 54.601 0.369 RESID 19 (A): CB 17.850 17.850 18.663 -0.813 RESID 19 (A): H 7.702 7.702 7.301 0.401 RESID 20 (I): N 122.620 122.620 119.379 3.241 RESID 20 (I): HA 3.309 3.309 3.558 -0.249 RESID 20 (I): C 176.740 176.740 177.757 -1.017 RESID 20 (I): CA 66.830 66.830 65.486 1.344 RESID 20 (I): CB 38.140 38.140 37.681 0.459 RESID 20 (I): H 8.234 8.234 7.470 0.764 RESID 21 (R): N 119.660 119.660 119.232 0.428 RESID 21 (R): HA 3.899 3.899 4.174 -0.275 RESID 21 (R): C 179.540 179.540 178.979 0.561 RESID 21 (R): CA 58.990 58.990 59.568 -0.578 RESID 21 (R): CB 29.020 29.020 29.787 -0.767 RESID 21 (R): H 8.212 8.212 7.859 0.353 RESID 22 (D): N 118.640 118.640 117.958 0.682 RESID 22 (D): HA 4.239 4.239 4.533 -0.294 RESID 22 (D): C 179.190 179.190 177.855 1.335 RESID 22 (D): CA 57.270 57.270 56.241 1.029 RESID 22 (D): CB 39.770 39.770 40.548 -0.778 RESID 22 (D): H 8.137 8.137 7.702 0.435 RESID 23 (A): N 126.120 126.120 123.564 2.556 RESID 23 (A): HA 4.207 4.207 4.083 0.124 RESID 23 (A): C 181.060 181.060 178.981 2.079 RESID 23 (A): CA 55.430 55.430 54.779 0.651 RESID 23 (A): CB 18.690 18.690 18.643 0.047 RESID 23 (A): H 8.500 8.500 7.804 0.696 RESID 24 (E): N 115.460 115.460 115.464 -0.004 RESID 24 (E): HA 4.213 4.213 4.304 -0.091 RESID 24 (E): C 176.390 176.390 176.316 0.074 RESID 24 (E): CA 58.180 58.180 56.626 1.554 RESID 24 (E): CB 28.200 28.200 28.214 -0.014 RESID 24 (E): H 8.451 8.451 8.058 0.393 RESID 25 (K): N 115.790 115.790 116.839 -1.049 RESID 25 (K): HA 3.739 3.739 4.264 -0.525 RESID 25 (K): C 176.020 176.020 175.561 0.459 RESID 25 (K): CA 56.220 56.220 55.829 0.391 RESID 25 (K): CB 32.070 32.070 32.487 -0.417 RESID 25 (K): H 7.083 7.083 7.202 -0.119 RESID 26 (N): N 115.060 115.060 117.489 -2.429 RESID 26 (N): HA 4.749 4.749 4.839 -0.090 RESID 26 (N): C 174.280 174.280 174.358 -0.078 RESID 26 (N): CA 53.050 53.050 53.642 -0.592 RESID 26 (N): CB 40.410 40.410 41.336 -0.926 RESID 26 (N): H 7.931 7.931 8.289 -0.358 RESID 27 (T): N 113.430 113.430 112.288 1.142 RESID 27 (T): HA 5.507 5.507 5.061 0.446 RESID 27 (T): C 170.850 170.850 173.120 -2.270 RESID 27 (T): CA 57.130 57.130 60.293 -3.163 RESID 27 (T): CB 70.200 70.200 69.868 0.332 RESID 27 (T): H 7.619 7.619 7.561 0.058 RESID 28 (S): N 119.450 119.450 116.615 2.835 RESID 28 (S): HA 4.773 4.773 4.818 -0.045 RESID 28 (S): C 176.330 176.330 174.822 1.508 RESID 28 (S): CA 58.913 58.913 57.378 1.535 RESID 28 (S): CB 64.360 64.360 64.731 -0.371 RESID 28 (S): H 7.706 7.706 8.660 -0.954 RESID 29 (G): N 111.350 111.350 109.260 2.090 RESID 29 (G): C 171.210 171.210 173.901 -2.691 RESID 29 (G): CA 44.643 44.643 44.330 0.313 RESID 29 (G): H 9.011 9.011 7.470 1.541 RESID 30 (E): N 120.620 120.620 120.624 -0.004 RESID 30 (E): HA 4.867 4.867 4.995 -0.128 RESID 30 (E): C 174.500 174.500 175.453 -0.953 RESID 30 (E): CA 54.320 54.320 55.453 -1.133 RESID 30 (E): CB 34.030 34.030 33.862 0.168 RESID 30 (E): H 6.897 6.897 8.189 -1.292 RESID 31 (I): N 121.650 121.650 124.413 -2.763 RESID 31 (I): HA 5.171 5.171 4.414 0.757 RESID 31 (I): C 175.550 175.550 174.810 0.740 RESID 31 (I): CA 59.740 59.740 60.666 -0.926 RESID 31 (I): CB 42.520 42.520 39.136 3.384 RESID 31 (I): H 8.546 8.546 9.019 -0.473 RESID 32 (R): N 121.690 121.690 125.455 -3.765 RESID 32 (R): HA 4.951 4.951 4.830 0.121 RESID 32 (R): C 173.740 173.740 174.164 -0.424 RESID 32 (R): CA 55.220 55.220 54.006 1.214 RESID 32 (R): CB 34.720 34.720 34.732 -0.012 RESID 32 (R): H 8.751 8.751 8.998 -0.247 RESID 33 (V): N 120.770 120.770 121.076 -0.306 RESID 33 (V): HA 4.972 4.972 4.554 0.418 RESID 33 (V): C 173.790 173.790 173.825 -0.035 RESID 33 (V): CA 59.700 59.700 61.508 -1.808 RESID 33 (V): CB 34.820 34.820 34.901 -0.081 RESID 33 (V): H 8.617 8.617 8.742 -0.125 RESID 34 (H): N 125.000 125.000 127.239 -2.239 RESID 34 (H): HA 5.743 5.743 5.161 0.582 RESID 34 (H): C 172.790 172.790 173.379 -0.589 RESID 34 (H): CA 54.370 54.370 53.847 0.523 RESID 34 (H): CB 36.840 36.840 31.816 5.024 RESID 34 (H): H 8.552 8.552 9.105 -0.553 RESID 35 (L): N 124.400 124.400 128.971 -4.571 RESID 35 (L): HA 4.800 4.800 4.604 0.196 RESID 35 (L): C 174.490 174.490 174.237 0.253 RESID 35 (L): CA 52.190 52.190 54.015 -1.825 RESID 35 (L): CB 44.880 44.880 43.974 0.906 RESID 35 (L): H 8.006 8.006 8.111 -0.105 RESID 36 (E): N 116.112 116.112 125.037 -8.925 RESID 36 (E): HA 4.573 4.573 4.497 0.076 RESID 36 (E): C 174.350 174.350 175.172 -0.822 RESID 36 (E): CA 54.130 54.130 54.829 -0.699 RESID 36 (E): CB 31.960 31.960 33.539 -1.579 RESID 36 (E): H 8.235 8.235 8.535 -0.300 RESID 37 (K): N 121.210 121.210 120.279 0.931 RESID 37 (K): HA 3.731 3.731 4.069 -0.338 RESID 37 (K): C 175.200 175.200 176.446 -1.246 RESID 37 (K): CA 61.410 61.410 59.518 1.892 RESID 37 (K): CB 33.090 33.090 33.134 -0.044 RESID 37 (K): H 9.055 9.055 8.423 0.632 RESID 38 (T): N 107.310 107.310 112.386 -5.076 RESID 38 (T): HA 4.448 4.448 4.668 -0.220 RESID 38 (T): C 171.420 171.420 173.508 -2.088 RESID 38 (T): CA 59.530 59.530 61.306 -1.776 RESID 38 (T): CB 69.570 69.570 71.810 -2.240 RESID 38 (T): H 7.480 7.480 7.974 -0.494 RESID 39 (S): N 116.050 116.050 119.087 -3.037 RESID 39 (S): HA 4.641 4.641 4.790 -0.148 RESID 39 (S): C 175.590 175.590 174.599 0.991 RESID 39 (S): CA 57.340 57.340 58.060 -0.721 RESID 39 (S): CB 64.560 64.560 64.379 0.181 RESID 39 (S): H 8.177 8.177 8.630 -0.453 RESID 40 (E): N 124.630 124.630 120.640 3.990 RESID 40 (E): HA 4.118 4.118 4.420 -0.302 RESID 40 (E): C 176.520 176.520 176.559 -0.039 RESID 40 (E): CA 58.100 58.100 56.965 1.135 RESID 40 (E): CB 29.950 29.950 30.191 -0.240 RESID 40 (E): H 8.905 8.905 8.627 0.278 RESID 41 (I): N 113.290 113.290 114.741 -1.451 RESID 41 (I): HA 4.460 4.460 4.375 0.085 RESID 41 (I): C 175.350 175.350 175.067 0.283 RESID 41 (I): CA 59.490 59.490 59.726 -0.236 RESID 41 (I): CB 40.150 40.150 39.305 0.845 RESID 41 (I): H 7.446 7.446 7.368 0.078 RESID 42 (D): N 122.230 122.230 122.233 -0.003 RESID 42 (D): HA 4.280 4.280 4.838 -0.558 RESID 42 (D): C 177.430 177.430 177.077 0.353 RESID 42 (D): CA 55.360 55.360 53.907 1.453 RESID 42 (D): CB 42.690 42.690 41.947 0.743 RESID 42 (D): H 8.271 8.271 8.388 -0.117 RESID 43 (V): N 122.150 122.150 123.434 -1.284 RESID 43 (V): HA 3.569 3.569 3.587 -0.018 RESID 43 (V): C 175.780 175.780 177.750 -1.970 RESID 43 (V): CA 65.420 65.420 65.328 0.092 RESID 43 (V): CB 31.300 31.300 32.253 -0.953 RESID 43 (V): H 8.160 8.160 8.586 -0.426 RESID 44 (F): N 121.770 121.770 121.412 0.358 RESID 44 (F): HA 3.892 3.892 4.140 -0.248 RESID 44 (F): C 177.140 177.140 176.237 0.903 RESID 44 (F): CA 62.190 62.190 61.490 0.699 RESID 44 (F): CB 38.350 38.350 38.021 0.329 RESID 44 (F): H 8.101 8.101 8.315 -0.214 RESID 45 (D): N 119.540 119.540 118.828 0.712 RESID 45 (D): HA 4.106 4.106 4.064 0.042 RESID 45 (D): C 178.380 178.380 178.846 -0.466 RESID 45 (D): CA 57.010 57.010 57.834 -0.824 RESID 45 (D): CB 37.900 37.900 39.893 -1.993 RESID 45 (D): H 7.317 7.317 8.426 -1.109 RESID 46 (R): N 119.920 119.920 120.455 -0.535 RESID 46 (R): HA 3.733 3.733 3.846 -0.113 RESID 46 (R): C 176.750 176.750 178.015 -1.265 RESID 46 (R): CA 57.136 57.136 59.142 -2.006 RESID 46 (R): CB 28.590 28.590 30.067 -1.477 RESID 46 (R): H 8.246 8.246 8.021 0.225 RESID 47 (A): N 120.910 120.910 121.695 -0.785 RESID 47 (A): HA 3.048 3.048 3.886 -0.838 RESID 47 (A): C 177.810 177.810 179.477 -1.667 RESID 47 (A): CA 55.010 55.010 54.840 0.169 RESID 47 (A): CB 17.400 17.400 17.860 -0.460 RESID 47 (A): H 7.803 7.803 7.951 -0.148 RESID 48 (M): N 115.800 115.800 118.439 -2.639 RESID 48 (M): HA 2.568 2.568 3.644 -1.076 RESID 48 (M): C 177.790 177.790 177.734 0.056 RESID 48 (M): CA 58.910 58.910 59.242 -0.332 RESID 48 (M): CB 32.750 32.750 32.179 0.571 RESID 48 (M): H 7.148 7.148 7.603 -0.455 RESID 49 (D): N 121.130 121.130 119.681 1.449 RESID 49 (D): HA 4.326 4.326 4.303 0.023 RESID 49 (D): C 178.960 178.960 178.745 0.215 RESID 49 (D): CA 57.330 57.330 57.576 -0.246 RESID 49 (D): CB 40.180 40.180 40.823 -0.643 RESID 49 (D): H 7.656 7.656 8.168 -0.512 RESID 50 (V): N 122.030 122.030 119.954 2.076 RESID 50 (V): HA 3.150 3.150 3.581 -0.431 RESID 50 (V): C 176.610 176.610 177.714 -1.104 RESID 50 (V): CA 66.980 66.980 66.365 0.615 RESID 50 (V): CB 30.450 30.450 31.692 -1.242 RESID 50 (V): H 8.506 8.506 8.201 0.305 RESID 51 (F): N 120.010 120.010 121.043 -1.033 RESID 51 (F): HA 3.701 3.701 4.164 -0.463 RESID 51 (F): C 176.990 176.990 177.165 -0.175 RESID 51 (F): CA 61.610 61.610 61.560 0.049 RESID 51 (F): CB 39.350 39.350 39.368 -0.018 RESID 51 (F): H 8.236 8.236 8.464 -0.228 RESID 52 (H): N 114.400 114.400 116.392 -1.992 RESID 52 (H): HA 4.322 4.322 4.232 0.090 RESID 52 (H): C 179.389 179.389 178.247 1.142 RESID 52 (H): CA 59.670 59.670 60.283 -0.613 RESID 52 (H): CB 28.380 28.380 29.986 -1.606 RESID 52 (H): H 7.595 7.595 8.623 -1.028 RESID 53 (N): N 125.300 125.300 118.981 6.319 RESID 53 (N): HA 4.346 4.346 4.566 -0.220 RESID 53 (N): C 177.560 177.560 177.282 0.278 RESID 53 (N): CA 56.260 56.260 55.558 0.702 RESID 53 (N): CB 38.020 38.020 38.430 -0.410 RESID 53 (N): H 9.216 9.216 8.536 0.680 RESID 54 (L): N 117.070 117.070 117.734 -0.664 RESID 54 (L): HA 4.114 4.114 4.253 -0.139 RESID 54 (L): C 175.780 175.780 175.774 0.006 RESID 54 (L): CA 54.400 54.400 55.066 -0.666 RESID 54 (L): CB 42.810 42.810 41.940 0.870 RESID 54 (L): H 8.270 8.270 7.718 0.552 RESID 55 (K): N 116.580 116.580 114.676 1.904 RESID 55 (K): HA 3.954 3.954 3.737 0.217 RESID 55 (K): C 177.650 177.650 177.274 0.376 RESID 55 (K): CA 56.630 56.630 57.234 -0.604 RESID 55 (K): CB 28.110 28.110 29.689 -1.579 RESID 55 (K): H 7.953 7.953 7.495 0.458 RESID 56 (M): N 114.460 114.460 116.259 -1.799 RESID 56 (M): HA 3.624 3.624 3.965 -0.341 RESID 56 (M): C 174.010 174.010 176.195 -2.185 RESID 56 (M): CA 56.800 56.800 58.248 -1.448 RESID 56 (M): CB 28.620 28.620 31.697 -3.076 RESID 56 (M): H 7.496 7.496 7.195 0.301 RESID 57 (D): N 113.610 113.610 116.684 -3.074 RESID 57 (D): HA 4.490 4.490 4.717 -0.227 RESID 57 (D): C 176.060 176.060 176.738 -0.678 RESID 57 (D): CA 53.030 53.030 53.467 -0.437 RESID 57 (D): CB 38.940 38.940 39.964 -1.024 RESID 57 (D): H 8.921 8.921 7.987 0.934 RESID 58 (N): N 119.880 119.880 120.080 -0.200 RESID 58 (N): HA 4.885 4.885 4.638 0.247 RESID 58 (N): C 174.060 174.060 174.466 -0.406 RESID 58 (N): CA 52.190 52.190 52.575 -0.385 RESID 58 (N): CB 37.230 37.230 37.411 -0.181 RESID 58 (N): H 7.070 7.070 7.468 -0.398 RESID 59 (T): N 108.570 108.570 111.694 -3.124 RESID 59 (T): HA 4.449 4.449 4.658 -0.209 RESID 59 (T): C 175.810 175.810 175.525 0.285 RESID 59 (T): CA 59.600 59.600 59.796 -0.196 RESID 59 (T): CB 70.900 70.900 71.748 -0.847 RESID 59 (T): H 7.636 7.636 7.722 -0.086 RESID 60 (K): N 126.400 126.400 123.809 2.591 RESID 60 (K): HA 3.923 3.923 4.180 -0.257 RESID 60 (K): C 179.030 179.030 176.982 2.048 RESID 60 (K): CA 59.600 59.600 59.093 0.507 RESID 60 (K): CB 32.480 32.480 32.307 0.173 RESID 60 (K): H 10.322 10.322 8.907 1.415 RESID 61 (L): N 114.780 114.780 116.991 -2.211 RESID 61 (L): HA 4.430 4.430 4.526 -0.096 RESID 61 (L): C 175.660 175.660 176.042 -0.382 RESID 61 (L): CA 52.830 52.830 54.074 -1.244 RESID 61 (L): CB 40.470 40.470 41.998 -1.528 RESID 61 (L): H 8.555 8.555 7.590 0.965 RESID 62 (Q): N 116.490 116.490 115.239 1.251 RESID 62 (Q): HA 3.715 3.715 3.997 -0.282 RESID 62 (Q): C 175.060 175.060 174.728 0.332 RESID 62 (Q): CA 56.440 56.440 56.735 -0.295 RESID 62 (Q): CB 26.480 26.480 26.121 0.359 RESID 62 (Q): H 7.526 7.526 7.843 -0.317 RESID 63 (N): N 114.760 114.760 115.494 -0.734 RESID 63 (N): HA 4.352 4.352 4.868 -0.516 RESID 63 (N): C 173.790 173.790 174.846 -1.056 RESID 63 (N): CA 50.680 50.680 51.957 -1.277 RESID 63 (N): CB 35.110 35.110 39.015 -3.905 RESID 63 (N): H 8.243 8.243 7.765 0.478 RESID 64 (G): N 105.820 105.820 108.206 -2.386 RESID 64 (G): C 172.650 172.650 172.847 -0.197 RESID 64 (G): CA 44.136 44.136 44.876 -0.740 RESID 64 (G): H 8.618 8.618 7.744 0.874 RESID 65 (V): N 120.490 120.490 126.484 -5.994 RESID 65 (V): HA 4.814 4.814 4.323 0.491 RESID 65 (V): C 172.610 172.610 174.260 -1.650 RESID 65 (V): CA 60.890 60.890 61.797 -0.907 RESID 65 (V): CB 35.570 35.570 34.044 1.526 RESID 65 (V): H 9.053 9.053 9.257 -0.204 RESID 66 (L): N 127.740 127.740 128.998 -1.258 RESID 66 (L): HA 5.097 5.097 5.412 -0.315 RESID 66 (L): C 175.120 175.120 174.769 0.351 RESID 66 (L): CA 51.870 51.870 53.457 -1.587 RESID 66 (L): CB 47.520 47.520 46.357 1.163 RESID 66 (L): H 9.245 9.245 9.178 0.067 RESID 67 (I): N 126.030 126.030 127.567 -1.537 RESID 67 (I): HA 4.484 4.484 4.853 -0.369 RESID 67 (I): C 173.290 173.290 175.019 -1.729 RESID 67 (I): CA 61.090 61.090 60.280 0.810 RESID 67 (I): CB 37.480 37.480 38.186 -0.706 RESID 67 (I): H 8.974 8.974 8.917 0.057 RESID 68 (Y): N 129.400 129.400 130.191 -0.791 RESID 68 (Y): HA 4.887 4.887 5.239 -0.352 RESID 68 (Y): C 174.140 174.140 174.073 0.067 RESID 68 (Y): CA 56.990 56.990 57.449 -0.459 RESID 68 (Y): CB 40.790 40.790 39.431 1.359 RESID 68 (Y): H 8.999 8.999 8.989 0.010 RESID 69 (V): N 126.790 126.790 128.851 -2.061 RESID 69 (V): HA 4.401 4.401 4.505 -0.104 RESID 69 (V): C 172.350 172.350 173.757 -1.407 RESID 69 (V): CA 60.810 60.810 60.670 0.140 RESID 69 (V): CB 34.360 34.360 34.891 -0.531 RESID 69 (V): H 8.378 8.378 8.338 0.040 RESID 70 (A): N 129.770 129.770 129.923 -0.153 RESID 70 (A): HA 4.592 4.592 5.075 -0.483 RESID 70 (A): C 177.620 177.620 178.080 -0.460 RESID 70 (A): CA 49.210 49.210 50.035 -0.825 RESID 70 (A): CB 17.470 17.470 19.150 -1.680 RESID 70 (A): H 8.078 8.078 8.313 -0.235 RESID 71 (V): N 120.880 120.880 119.361 1.519 RESID 71 (V): HA 2.847 2.847 3.575 -0.728 RESID 71 (V): C 178.310 178.310 176.626 1.684 RESID 71 (V): CA 66.030 66.030 64.489 1.541 RESID 71 (V): CB 32.110 32.110 31.165 0.945 RESID 71 (V): H 8.597 8.597 8.651 -0.054 RESID 72 (E): N 119.350 119.350 122.171 -2.821 RESID 72 (E): HA 3.955 3.955 4.203 -0.248 RESID 72 (E): C 177.650 177.650 178.209 -0.559 RESID 72 (E): CA 59.260 59.260 58.505 0.754 RESID 72 (E): CB 28.940 28.940 29.663 -0.723 RESID 72 (E): H 9.107 9.107 7.970 1.137 RESID 73 (D): N 115.250 115.250 116.873 -1.623 RESID 73 (D): HA 4.544 4.544 4.618 -0.074 RESID 73 (D): C 175.460 175.460 176.757 -1.297 RESID 73 (D): CA 54.030 54.030 53.877 0.152 RESID 73 (D): CB 41.350 41.350 41.087 0.263 RESID 73 (D): H 7.039 7.039 8.066 -1.027 RESID 74 (K): N 115.850 115.850 117.651 -1.801 RESID 74 (K): HA 3.502 3.502 3.944 -0.442 RESID 74 (K): C 174.920 174.920 175.510 -0.590 RESID 74 (K): CA 57.180 57.180 57.482 -0.302 RESID 74 (K): CB 29.100 29.100 30.627 -1.527 RESID 74 (K): H 8.012 8.012 8.134 -0.122 RESID 75 (T): N 111.710 111.710 109.098 2.612 RESID 75 (T): HA 4.725 4.725 4.916 -0.191 RESID 75 (T): C 172.150 172.150 173.082 -0.932 RESID 75 (T): CA 60.740 60.740 60.285 0.455 RESID 75 (T): CB 70.900 70.900 71.344 -0.444 RESID 75 (T): H 7.763 7.763 8.240 -0.477 RESID 76 (F): N 117.220 117.220 117.123 0.097 RESID 76 (F): HA 5.968 5.968 5.497 0.471 RESID 76 (F): C 173.250 173.250 173.711 -0.461 RESID 76 (F): CA 54.920 54.920 56.277 -1.357 RESID 76 (F): CB 42.780 42.780 41.801 0.979 RESID 76 (F): H 7.992 7.992 7.958 0.034 RESID 77 (V): N 120.030 120.030 122.908 -2.878 RESID 77 (V): HA 4.015 4.015 4.457 -0.442 RESID 77 (V): C 173.310 173.310 174.503 -1.193 RESID 77 (V): CA 60.840 60.840 61.106 -0.266 RESID 77 (V): CB 37.410 37.410 35.712 1.698 RESID 77 (V): H 9.447 9.447 9.309 0.138 RESID 78 (I): N 125.240 125.240 125.995 -0.755 RESID 78 (I): HA 4.433 4.433 5.026 -0.593 RESID 78 (I): C 174.090 174.090 175.161 -1.071 RESID 78 (I): CA 60.081 60.081 60.345 -0.264 RESID 78 (I): CB 38.340 38.340 40.135 -1.795 RESID 78 (I): H 8.155 8.155 8.569 -0.414 RESID 79 (Y): N 130.130 130.130 128.052 2.078 RESID 79 (Y): HA 4.422 4.422 5.038 -0.616 RESID 79 (Y): C 172.740 172.740 173.436 -0.696 RESID 79 (Y): CA 57.390 57.390 57.034 0.356 RESID 79 (Y): CB 40.820 40.820 42.631 -1.811 RESID 79 (Y): H 9.328 9.328 9.365 -0.037 RESID 80 (G): N 114.140 114.140 113.766 0.374 RESID 80 (G): C 171.090 171.090 172.701 -1.611 RESID 80 (G): CA 42.860 42.860 43.217 -0.356 RESID 80 (G): H 7.837 7.837 8.050 -0.213 RESID 81 (D): N 115.660 115.660 122.365 -6.705 RESID 81 (D): HA 4.248 4.248 4.273 -0.025 RESID 81 (D): C 176.980 176.980 177.739 -0.759 RESID 81 (D): CA 51.950 51.950 53.157 -1.207 RESID 81 (D): CB 41.260 41.260 43.339 -2.079 RESID 81 (D): H 7.633 7.633 8.376 -0.743 RESID 82 (K): N 120.470 120.470 122.369 -1.899 RESID 82 (K): HA 3.764 3.764 3.956 -0.192 RESID 82 (K): C 176.350 176.350 178.623 -2.273 RESID 82 (K): CA 59.290 59.290 59.713 -0.423 RESID 82 (K): CB 33.720 33.720 32.404 1.316 RESID 82 (K): H 9.212 9.212 8.646 0.566 RESID 83 (G): N 105.260 105.260 106.701 -1.441 RESID 83 (G): C 176.540 176.540 175.510 1.030 RESID 83 (G): CA 46.260 46.260 46.700 -0.440 RESID 83 (G): H 8.367 8.367 8.189 0.178 RESID 84 (I): N 117.510 117.510 121.941 -4.431 RESID 84 (I): HA 3.644 3.644 3.754 -0.110 RESID 84 (I): C 177.010 177.010 177.482 -0.472 RESID 84 (I): CA 63.636 63.636 65.231 -1.595 RESID 84 (I): CB 38.820 38.820 38.060 0.760 RESID 84 (I): H 7.040 7.040 7.574 -0.534 RESID 85 (N): N 117.400 117.400 118.232 -0.832 RESID 85 (N): HA 4.115 4.115 4.336 -0.221 RESID 85 (N): C 176.600 176.600 176.850 -0.250 RESID 85 (N): CA 55.840 55.840 55.860 -0.020 RESID 85 (N): CB 37.720 37.720 37.919 -0.199 RESID 85 (N): H 7.351 7.351 7.776 -0.425 RESID 86 (D): N 115.890 115.890 117.796 -1.906 RESID 86 (D): HA 4.391 4.391 4.664 -0.273 RESID 86 (D): C 177.240 177.240 177.156 0.084 RESID 86 (D): CA 56.260 56.260 55.742 0.518 RESID 86 (D): CB 41.200 41.200 41.047 0.153 RESID 86 (D): H 8.377 8.377 8.282 0.095 RESID 87 (V): N 109.640 109.640 117.417 -7.777 RESID 87 (V): HA 4.473 4.473 4.192 0.281 RESID 87 (V): C 175.780 175.780 175.743 0.037 RESID 87 (V): CA 61.320 61.320 62.650 -1.330 RESID 87 (V): CB 34.170 34.170 33.615 0.554 RESID 87 (V): H 7.196 7.196 7.632 -0.436 RESID 88 (V): N 113.200 113.200 114.911 -1.711 RESID 88 (V): HA 3.789 3.789 4.108 -0.319 RESID 88 (V): C 175.760 175.760 174.420 1.340 RESID 88 (V): CA 60.640 60.640 59.397 1.243 RESID 88 (V): CB 32.970 32.970 33.310 -0.340 RESID 88 (V): H 6.921 6.921 7.792 -0.871 RESID 89 (S): N 114.460 114.460 115.291 -0.831 RESID 89 (S): HA 4.546 4.546 4.676 -0.130 RESID 89 (S): C 175.720 175.720 175.049 0.671 RESID 89 (S): CA 57.330 57.330 56.545 0.784 RESID 89 (S): CB 64.500 64.500 65.309 -0.809 RESID 89 (S): H 7.738 7.738 8.374 -0.636 RESID 90 (D): N 120.250 120.250 121.956 -1.706 RESID 90 (D): HA 4.361 4.361 4.477 -0.116 RESID 90 (D): C 176.630 176.630 177.735 -1.105 RESID 90 (D): CA 57.050 57.050 57.034 0.016 RESID 90 (D): CB 40.540 40.540 40.809 -0.269 RESID 90 (D): H 8.687 8.687 8.899 -0.212 RESID 91 (D): N 116.800 116.800 118.169 -1.369 RESID 91 (D): HA 4.605 4.605 4.604 0.001 RESID 91 (D): C 177.610 177.610 178.240 -0.630 RESID 91 (D): CA 52.890 52.890 57.094 -4.205 RESID 91 (D): CB 40.230 40.230 40.781 -0.551 RESID 91 (D): H 8.250 8.250 8.688 -0.438 RESID 92 (F): N 122.130 122.130 121.961 0.169 RESID 92 (F): HA 3.857 3.857 4.343 -0.486 RESID 92 (F): C 177.040 177.040 176.417 0.623 RESID 92 (F): CA 61.910 61.910 61.312 0.598 RESID 92 (F): CB 40.696 40.696 39.465 1.231 RESID 92 (F): H 7.564 7.564 7.738 -0.174 RESID 93 (W): N 113.980 113.980 120.469 -6.489 RESID 93 (W): HA 4.726 4.726 4.530 0.196 RESID 93 (W): C 176.420 176.420 178.574 -2.154 RESID 93 (W): CA 56.020 56.020 60.289 -4.269 RESID 93 (W): CB 29.990 29.990 28.959 1.031 RESID 93 (W): H 8.532 8.532 8.225 0.307 RESID 94 (D): N 122.120 122.120 118.910 3.210 RESID 94 (D): HA 4.228 4.228 4.440 -0.212 RESID 94 (D): C 178.550 178.550 178.511 0.039 RESID 94 (D): CA 59.120 59.120 57.841 1.279 RESID 94 (D): CB 39.140 39.140 40.356 -1.216 RESID 94 (D): H 7.904 7.904 8.793 -0.889 RESID 95 (T): N 111.200 111.200 112.171 -0.971 RESID 95 (T): HA 4.004 4.004 3.999 0.005 RESID 95 (T): C 177.630 177.630 176.515 1.115 RESID 95 (T): CA 65.560 65.560 65.975 -0.415 RESID 95 (T): CB 68.230 68.230 68.722 -0.492 RESID 95 (T): H 8.559 8.559 7.587 0.972 RESID 96 (T): N 123.230 123.230 118.572 4.658 RESID 96 (T): HA 3.725 3.725 3.845 -0.120 RESID 96 (T): C 175.410 175.410 176.595 -1.185 RESID 96 (T): CA 68.286 68.286 66.675 1.611 RESID 96 (T): CB 68.200 68.200 68.441 -0.241 RESID 96 (T): H 7.991 7.991 7.360 0.631 RESID 97 (R): N 119.960 119.960 121.257 -1.297 RESID 97 (R): HA 3.829 3.829 4.136 -0.307 RESID 97 (R): C 178.320 178.320 178.849 -0.529 RESID 97 (R): CA 60.390 60.390 60.031 0.359 RESID 97 (R): CB 29.870 29.870 30.297 -0.427 RESID 97 (R): H 8.825 8.825 8.092 0.733 RESID 98 (N): N 115.680 115.680 118.244 -2.564 RESID 98 (N): HA 4.390 4.390 4.483 -0.093 RESID 98 (N): C 176.620 176.620 177.624 -1.004 RESID 98 (N): CA 56.050 56.050 56.020 0.030 RESID 98 (N): CB 38.220 38.220 37.854 0.366 RESID 98 (N): H 8.508 8.508 8.310 0.198 RESID 99 (A): N 120.830 120.830 123.065 -2.235 RESID 99 (A): HA 4.020 4.020 3.987 0.033 RESID 99 (A): C 179.800 179.800 179.368 0.432 RESID 99 (A): CA 54.770 54.770 55.050 -0.280 RESID 99 (A): CB 18.110 18.110 18.646 -0.536 RESID 99 (A): H 7.447 7.447 7.773 -0.326 RESID 100 (I): N 116.240 116.240 119.509 -3.269 RESID 100 (I): HA 3.203 3.203 3.669 -0.466 RESID 100 (I): C 178.050 178.050 177.850 0.200 RESID 100 (I): CA 64.550 64.550 64.824 -0.274 RESID 100 (I): CB 37.640 37.640 37.314 0.326 RESID 100 (I): H 7.339 7.339 7.671 -0.332 RESID 101 (Q): N 118.750 118.750 119.793 -1.043 RESID 101 (Q): HA 3.917 3.917 3.868 0.049 RESID 101 (Q): C 177.870 177.870 178.358 -0.488 RESID 101 (Q): CA 59.200 59.200 59.303 -0.103 RESID 101 (Q): CB 28.860 28.860 28.917 -0.057 RESID 101 (Q): H 8.359 8.359 8.207 0.152 RESID 102 (L): N 117.790 117.790 119.800 -2.010 RESID 102 (L): HA 3.951 3.951 4.045 -0.094 RESID 102 (L): C 179.550 179.550 179.034 0.516 RESID 102 (L): CA 58.190 58.190 57.946 0.244 RESID 102 (L): CB 42.320 42.320 41.857 0.463 RESID 102 (L): H 8.119 8.119 7.984 0.135 RESID 103 (Q): N 113.650 113.650 118.417 -4.767 RESID 103 (Q): HA 4.426 4.426 4.128 0.298 RESID 103 (Q): C 179.680 179.680 178.475 1.205 RESID 103 (Q): CA 56.550 56.550 58.327 -1.777 RESID 103 (Q): CB 27.480 27.480 28.562 -1.082 RESID 103 (Q): H 6.636 6.636 7.617 -0.981 RESID 104 (F): N 123.740 123.740 121.008 2.732 RESID 104 (F): HA 3.895 3.895 4.215 -0.320 RESID 104 (F): C 180.130 180.130 177.791 2.339 RESID 104 (F): CA 59.760 59.760 61.556 -1.796 RESID 104 (F): CB 36.620 36.620 39.034 -2.414 RESID 104 (F): H 9.161 9.161 8.539 0.622 RESID 105 (K): N 119.280 119.280 118.529 0.751 RESID 105 (K): HA 4.126 4.126 4.104 0.022 RESID 105 (K): C 177.290 177.290 178.170 -0.880 RESID 105 (K): CA 58.913 58.913 58.683 0.230 RESID 105 (K): CB 31.920 31.920 32.310 -0.390 RESID 105 (K): H 8.519 8.519 8.308 0.211 RESID 106 (Q): N 114.530 114.530 115.672 -1.142 RESID 106 (Q): HA 4.415 4.415 4.210 0.205 RESID 106 (Q): C 175.450 175.450 177.022 -1.572 RESID 106 (Q): CA 54.850 54.850 57.245 -2.395 RESID 106 (Q): CB 30.010 30.010 29.709 0.301 RESID 106 (Q): H 6.934 6.934 7.540 -0.606 RESID 107 (G): N 106.800 106.800 105.888 0.912 RESID 107 (G): C 173.140 173.140 173.292 -0.152 RESID 107 (G): CA 44.930 44.930 44.322 0.608 RESID 107 (G): H 7.722 7.722 8.128 -0.406 RESID 108 (N): N 120.230 120.230 120.185 0.045 RESID 108 (N): HA 4.827 4.827 4.612 0.215 RESID 108 (N): C 174.820 174.820 175.272 -0.452 RESID 108 (N): CA 50.520 50.520 50.500 0.020 RESID 108 (N): CB 37.090 37.090 37.952 -0.862 RESID 108 (N): H 7.654 7.654 7.657 -0.003 RESID 109 (F): N 122.130 122.130 125.142 -3.012 RESID 109 (F): HA 4.038 4.038 3.623 0.415 RESID 109 (F): C 177.270 177.270 177.500 -0.230 RESID 109 (F): CA 60.670 60.670 59.814 0.856 RESID 109 (F): CB 38.220 38.220 38.114 0.106 RESID 109 (F): H 7.231 7.231 7.511 -0.280 RESID 110 (K): N 118.670 118.670 120.747 -2.077 RESID 110 (K): HA 3.610 3.610 3.889 -0.279 RESID 110 (K): C 177.680 177.680 178.738 -1.058 RESID 110 (K): CA 60.050 60.050 60.136 -0.086 RESID 110 (K): CB 29.680 29.680 31.894 -2.214 RESID 110 (K): H 8.727 8.727 8.143 0.584 RESID 111 (Q): N 117.980 117.980 117.676 0.304 RESID 111 (Q): HA 3.491 3.491 4.017 -0.526 RESID 111 (Q): C 177.640 177.640 178.655 -1.015 RESID 111 (Q): CA 57.530 57.530 58.715 -1.185 RESID 111 (Q): CB 28.460 28.460 28.613 -0.153 RESID 111 (Q): H 8.442 8.442 8.346 0.096 RESID 112 (G): N 103.740 103.740 107.979 -4.239 RESID 112 (G): C 173.970 173.970 176.295 -2.325 RESID 112 (G): CA 48.730 48.730 47.043 1.687 RESID 112 (G): H 8.196 8.196 8.221 -0.025 RESID 113 (L): N 119.640 119.640 122.656 -3.016 RESID 113 (L): HA 3.868 3.868 4.080 -0.212 RESID 113 (L): C 177.480 177.480 178.675 -1.195 RESID 113 (L): CA 58.150 58.150 57.618 0.532 RESID 113 (L): CB 41.920 41.920 42.172 -0.252 RESID 113 (L): H 7.614 7.614 8.073 -0.459 RESID 114 (V): N 118.510 118.510 120.058 -1.548 RESID 114 (V): HA 3.269 3.269 3.553 -0.284 RESID 114 (V): C 177.330 177.330 177.194 0.136 RESID 114 (V): CA 67.787 67.787 66.442 1.345 RESID 114 (V): CB 31.600 31.600 31.904 -0.304 RESID 114 (V): H 8.284 8.284 8.399 -0.115 RESID 115 (D): N 119.440 119.440 119.474 -0.034 RESID 115 (D): HA 4.261 4.261 4.365 -0.104 RESID 115 (D): C 179.840 179.840 178.618 1.222 RESID 115 (D): CA 56.950 56.950 58.059 -1.109 RESID 115 (D): CB 39.840 39.840 40.407 -0.567 RESID 115 (D): H 8.724 8.724 8.693 0.031 RESID 116 (G): N 107.280 107.280 108.446 -1.166 RESID 116 (G): C 174.130 174.130 176.198 -2.068 RESID 116 (G): CA 47.190 47.190 46.981 0.209 RESID 116 (G): H 8.370 8.370 7.796 0.574 RESID 117 (I): N 123.350 123.350 122.458 0.892 RESID 117 (I): HA 3.307 3.307 3.627 -0.320 RESID 117 (I): C 176.750 176.750 177.249 -0.499 RESID 117 (I): CA 66.168 66.168 65.283 0.885 RESID 117 (I): CB 37.760 37.760 37.931 -0.171 RESID 117 (I): H 8.573 8.573 7.848 0.725 RESID 118 (E): N 119.220 119.220 121.208 -1.988 RESID 118 (E): HA 4.003 4.003 3.816 0.187 RESID 118 (E): C 180.600 180.600 178.751 1.849 RESID 118 (E): CA 59.472 59.472 60.139 -0.667 RESID 118 (E): CB 29.310 29.310 29.525 -0.215 RESID 118 (E): H 7.998 7.998 8.329 -0.331 RESID 119 (K): N 118.270 118.270 118.632 -0.362 RESID 119 (K): HA 3.897 3.897 4.035 -0.138 RESID 119 (K): C 179.040 179.040 178.979 0.061 RESID 119 (K): CA 58.090 58.090 59.258 -1.168 RESID 119 (K): CB 31.340 31.340 32.323 -0.983 RESID 119 (K): H 7.846 7.846 7.871 -0.025 RESID 120 (A): N 125.280 125.280 122.457 2.823 RESID 120 (A): HA 4.195 4.195 3.902 0.293 RESID 120 (A): C 180.230 180.230 179.342 0.888 RESID 120 (A): CA 55.040 55.040 55.109 -0.069 RESID 120 (A): CB 17.380 17.380 18.216 -0.836 RESID 120 (A): H 9.092 9.092 8.082 1.010 RESID 121 (G): N 104.130 104.130 106.344 -2.214 RESID 121 (G): C 174.930 174.930 176.423 -1.493 RESID 121 (G): CA 47.590 47.590 47.047 0.543 RESID 121 (G): H 8.606 8.606 8.503 0.103 RESID 122 (M): N 117.000 117.000 120.809 -3.809 RESID 122 (M): HA 4.183 4.183 4.116 0.067 RESID 122 (M): C 178.500 178.500 178.048 0.452 RESID 122 (M): CA 57.470 57.470 59.041 -1.571 RESID 122 (M): CB 32.200 32.200 32.715 -0.515 RESID 122 (M): H 7.284 7.284 8.037 -0.753 RESID 123 (A): N 124.060 124.060 121.279 2.781 RESID 123 (A): HA 4.076 4.076 4.281 -0.205 RESID 123 (A): C 180.880 180.880 180.323 0.557 RESID 123 (A): CA 54.760 54.760 54.684 0.076 RESID 123 (A): CB 17.590 17.590 18.492 -0.902 RESID 123 (A): H 8.308 8.308 8.003 0.305 RESID 124 (L): N 117.060 117.060 120.209 -3.149 RESID 124 (L): HA 4.270 4.270 4.252 0.018 RESID 124 (L): C 179.170 179.170 179.069 0.101 RESID 124 (L): CA 57.840 57.840 58.011 -0.171 RESID 124 (L): CB 42.920 42.920 41.782 1.139 RESID 124 (L): H 8.871 8.871 8.838 0.033 RESID 125 (A): N 120.950 120.950 120.373 0.577 RESID 125 (A): HA 3.956 3.956 4.491 -0.535 RESID 125 (A): C 177.740 177.740 179.476 -1.736 RESID 125 (A): CA 55.220 55.220 54.775 0.445 RESID 125 (A): CB 19.180 19.180 18.455 0.725 RESID 125 (A): H 7.829 7.829 8.434 -0.605 RESID 126 (K): N 113.320 113.320 118.099 -4.779 RESID 126 (K): HA 3.798 3.798 4.137 -0.339 RESID 126 (K): C 176.550 176.550 178.227 -1.677 RESID 126 (K): CA 58.490 58.490 58.230 0.260 RESID 126 (K): CB 32.620 32.620 32.187 0.433 RESID 126 (K): H 6.971 6.971 7.950 -0.979 RESID 127 (Y): N 113.850 113.850 116.596 -2.746 RESID 127 (Y): HA 4.067 4.067 4.267 -0.200 RESID 127 (Y): C 174.390 174.390 176.268 -1.878 RESID 127 (Y): CA 58.770 58.770 60.154 -1.385 RESID 127 (Y): CB 41.930 41.930 39.347 2.583 RESID 127 (Y): H 6.817 6.817 7.802 -0.985 RESID 128 (F): N 116.130 116.130 117.627 -1.497 RESID 128 (F): HA 4.907 4.907 5.032 -0.125 RESID 128 (F): C 172.450 172.450 173.681 -1.231 RESID 128 (F): CA 55.003 55.003 54.957 0.046 RESID 128 (F): CB 38.550 38.550 40.392 -1.842 RESID 128 (F): H 8.688 8.688 8.587 0.101 RESID 129 (P): HA 4.680 4.680 4.728 -0.048 RESID 129 (P): C 175.720 175.720 176.586 -0.866 RESID 129 (P): CA 63.382 63.382 62.527 0.855 RESID 129 (P): CB 31.810 31.810 32.357 -0.547 RESID 130 (W): N 123.170 123.170 127.550 -4.380 RESID 130 (W): HA 4.031 4.031 4.582 -0.551 RESID 130 (W): C 175.310 175.310 175.780 -0.470 RESID 130 (W): CA 59.510 59.510 58.502 1.008 RESID 130 (W): CB 29.300 29.300 30.229 -0.929 RESID 130 (W): H 7.910 7.910 8.619 -0.709 RESID 131 (K): N 127.060 127.060 126.743 0.317 RESID 131 (K): HA 4.260 4.260 4.376 -0.116 RESID 131 (K): C 174.450 174.450 176.755 -2.305 RESID 131 (K): CA 53.240 53.240 54.449 -1.209 RESID 131 (K): CB 35.250 35.250 33.755 1.495 RESID 131 (K): H 8.097 8.097 7.888 0.209 RESID 132 (K): N 116.250 116.250 123.196 -6.946 RESID 132 (K): HA 3.398 3.398 3.349 0.049 RESID 132 (K): C 176.550 176.550 176.070 0.480 RESID 132 (K): CA 58.140 58.140 58.233 -0.093 RESID 132 (K): CB 31.880 31.880 32.161 -0.281 RESID 132 (K): H 7.761 7.761 8.546 -0.785 RESID 133 (D): N 116.600 116.600 118.084 -1.484 RESID 133 (D): HA 4.351 4.351 4.681 -0.330 RESID 133 (D): C 175.320 175.320 175.482 -0.162 RESID 133 (D): CA 52.520 52.520 53.697 -1.177 RESID 133 (D): CB 38.720 38.720 40.277 -1.557 RESID 133 (D): H 7.633 7.633 7.753 -0.120 RESID 134 (D): N 119.140 119.140 121.467 -2.327 RESID 134 (D): HA 3.989 3.989 4.436 -0.447 RESID 134 (D): C 175.500 175.500 176.400 -0.900 RESID 134 (D): CA 56.410 56.410 54.922 1.488 RESID 134 (D): CB 42.740 42.740 41.845 0.895 RESID 134 (D): H 7.251 7.251 7.494 -0.243 RESID 135 (I): N 123.230 123.230 120.795 2.435 RESID 135 (I): HA 4.301 4.301 4.452 -0.151 RESID 135 (I): C 176.300 176.300 174.632 1.668 RESID 135 (I): CA 58.640 58.640 59.622 -0.982 RESID 135 (I): CB 40.800 40.800 38.785 2.015 RESID 135 (I): H 8.351 8.351 8.160 0.191 RESID 136 (D): N 131.670 131.670 128.880 2.790 RESID 136 (D): HA 5.640 5.640 4.752 0.888 RESID 136 (D): C 176.150 176.150 175.622 0.528 RESID 136 (D): CA 52.560 52.560 54.047 -1.487 RESID 136 (D): CB 38.180 38.180 41.478 -3.298 RESID 136 (D): H 9.036 9.036 8.677 0.359 RESID 137 (E): N 125.270 125.270 124.234 1.036 RESID 137 (E): HA 3.735 3.735 4.390 -0.655 RESID 137 (E): C 176.110 176.110 176.916 -0.806 RESID 137 (E): CA 59.490 59.490 56.497 2.993 RESID 137 (E): CB 32.880 32.880 31.510 1.370 RESID 137 (E): H 8.435 8.435 8.913 -0.478 RESID 138 (L): N 117.210 117.210 122.946 -5.736 RESID 138 (L): HA 4.960 4.960 4.542 0.418 RESID 138 (L): C 173.560 173.560 175.042 -1.482 RESID 138 (L): CA 50.310 50.310 52.775 -2.465 RESID 138 (L): CB 41.350 41.350 41.800 -0.450 RESID 138 (L): H 8.308 8.308 8.479 -0.171 RESID 139 (P): HA 4.335 4.335 4.552 -0.217 RESID 139 (P): C 177.700 177.700 176.712 0.988 RESID 139 (P): CA 62.550 62.550 62.117 0.433 RESID 139 (P): CB 32.520 32.520 33.105 -0.585 RESID 140 (N): N 120.930 120.930 118.753 2.177 RESID 140 (N): HA 4.730 4.730 4.609 0.121 RESID 140 (N): C 174.460 174.460 175.024 -0.564 RESID 140 (N): CA 52.790 52.790 54.091 -1.301 RESID 140 (N): CB 38.520 38.520 39.047 -0.527 RESID 140 (N): H 9.213 9.213 8.747 0.466 RESID 141 (T): N 107.730 107.730 111.793 -4.063 RESID 141 (T): HA 3.853 3.853 4.391 -0.538 RESID 141 (T): C 176.410 176.410 174.724 1.686 RESID 141 (T): CA 61.560 61.560 61.370 0.190 RESID 141 (T): CB 69.450 69.450 69.988 -0.538 RESID 141 (T): H 7.003 7.003 7.456 -0.453 RESID 142 (I): N 129.530 129.530 123.266 6.264 RESID 142 (I): HA 3.976 3.976 3.961 0.015 RESID 142 (I): C 176.020 176.020 176.223 -0.203 RESID 142 (I): CA 62.150 62.150 61.645 0.505 RESID 142 (I): CB 37.890 37.890 38.275 -0.385 RESID 142 (I): H 9.030 9.030 8.419 0.611 RESID 143 (S): N 124.630 124.630 123.653 0.977 RESID 143 (S): HA 4.481 4.481 4.656 -0.175 RESID 143 (S): C 172.920 172.920 173.272 -0.352 RESID 143 (S): CA 57.120 57.120 58.572 -1.452 RESID 143 (S): CB 60.710 60.710 64.158 -3.448 RESID 143 (S): H 8.709 8.709 8.812 -0.103 RESID 144 (K): N 126.170 126.170 122.255 3.915 RESID 144 (K): HA 4.954 4.954 4.537 0.417 RESID 144 (K): C 175.910 175.910 176.667 -0.757 RESID 144 (K): CA 54.580 54.580 54.932 -0.352 RESID 144 (K): CB 35.170 35.170 36.284 -1.114 RESID 144 (K): H 8.043 8.043 8.251 -0.208 N HA C CA CB H RESID 4 (I): 3.072 -0.089 -1.861 -2.823 0.059 0.796 RESID 5 (E): 6.143 -0.216 -2.398 -0.719 -0.309 0.699 RESID 6 (E): 0.169 0.047 -1.054 -2.491 1.367 0.237 RESID 7 (F): 4.124 -0.098 -0.920 -0.563 0.012 0.626 RESID 8 (L): -0.534 -0.187 1.367 -0.115 0.289 0.371 RESID 9 (T): 2.023 0.042 -1.056 -0.073 -0.435 1.682 RESID 10 (A): -2.902 0.048 1.720 0.266 -0.749 0.037 RESID 11 (E): -0.833 -0.051 0.194 -0.074 -0.263 0.077 RESID 12 (E): 1.916 -0.257 -0.984 -0.156 1.109 0.088 RESID 13 (E): -1.380 -0.384 -0.586 1.225 -0.411 -0.090 RESID 14 (K): -2.060 -0.089 -1.244 -0.125 -0.219 -0.401 RESID 15 (A): -1.848 -0.019 0.551 -0.219 -0.516 -0.294 RESID 16 (I): 0.815 -0.296 -0.914 1.190 -0.876 -0.013 RESID 17 (V): -0.105 -0.004 0.653 0.402 -0.319 -0.164 RESID 18 (D): 0.945 -0.132 0.399 -0.310 -1.324 0.477 RESID 19 (A): 1.701 0.069 1.203 0.369 -0.813 0.401 RESID 20 (I): 3.241 -0.249 -1.017 1.344 0.459 0.764 RESID 21 (R): 0.428 -0.275 0.561 -0.578 -0.767 0.353 RESID 22 (D): 0.682 -0.294 1.335 1.029 -0.778 0.435 RESID 23 (A): 2.556 0.124 2.079 0.651 0.047 0.696 RESID 24 (E): -0.004 -0.091 0.074 1.554 -0.014 0.393 RESID 25 (K): -1.049 -0.525 0.459 0.391 -0.417 -0.119 RESID 26 (N): -2.429 -0.090 -0.078 -0.592 -0.926 -0.358 RESID 27 (T): 1.142 0.446 -2.270 -3.163 0.332 0.058 RESID 28 (S): 2.835 -0.045 1.508 1.535 -0.371 -0.954 RESID 29 (G): 2.090 ----- -2.691 0.313 ----- 1.541 RESID 30 (E): -0.004 -0.128 -0.953 -1.133 0.168 -1.292 RESID 31 (I): -2.763 0.757 0.740 -0.926 3.384 -0.473 RESID 32 (R): -3.765 0.121 -0.424 1.214 -0.012 -0.247 RESID 33 (V): -0.306 0.418 -0.035 -1.808 -0.081 -0.125 RESID 34 (H): -2.239 0.582 -0.589 0.523 5.024 -0.553 RESID 35 (L): -4.571 0.196 0.253 -1.825 0.906 -0.105 RESID 36 (E): -8.925 0.076 -0.822 -0.699 -1.579 -0.300 RESID 37 (K): 0.931 -0.338 -1.246 1.892 -0.044 0.632 RESID 38 (T): -5.076 -0.220 -2.088 -1.776 -2.240 -0.494 RESID 39 (S): -3.037 -0.148 0.991 -0.721 0.181 -0.453 RESID 40 (E): 3.990 -0.302 -0.039 1.135 -0.240 0.278 RESID 41 (I): -1.451 0.085 0.283 -0.236 0.845 0.078 RESID 42 (D): -0.003 -0.558 0.353 1.453 0.743 -0.117 RESID 43 (V): -1.284 -0.018 -1.970 0.092 -0.953 -0.426 RESID 44 (F): 0.358 -0.248 0.903 0.699 0.329 -0.214 RESID 45 (D): 0.712 0.042 -0.466 -0.824 -1.993 -1.109 RESID 46 (R): -0.535 -0.113 -1.265 -2.006 -1.477 0.225 RESID 47 (A): -0.785 -0.838 -1.667 0.169 -0.460 -0.148 RESID 48 (M): -2.639 -1.076 0.056 -0.332 0.571 -0.455 RESID 49 (D): 1.449 0.023 0.215 -0.246 -0.643 -0.512 RESID 50 (V): 2.076 -0.431 -1.104 0.615 -1.242 0.305 RESID 51 (F): -1.033 -0.463 -0.175 0.049 -0.018 -0.228 RESID 52 (H): -1.992 0.090 1.142 -0.613 -1.606 -1.028 RESID 53 (N): 6.319 -0.220 0.278 0.702 -0.410 0.680 RESID 54 (L): -0.664 -0.139 0.006 -0.666 0.870 0.552 RESID 55 (K): 1.904 0.217 0.376 -0.604 -1.579 0.458 RESID 56 (M): -1.799 -0.341 -2.185 -1.448 -3.076 0.301 RESID 57 (D): -3.074 -0.227 -0.678 -0.437 -1.024 0.934 RESID 58 (N): -0.200 0.247 -0.406 -0.385 -0.181 -0.398 RESID 59 (T): -3.124 -0.209 0.285 -0.196 -0.847 -0.086 RESID 60 (K): 2.591 -0.257 2.048 0.507 0.173 1.415 RESID 61 (L): -2.211 -0.096 -0.382 -1.244 -1.528 0.965 RESID 62 (Q): 1.251 -0.282 0.332 -0.295 0.359 -0.317 RESID 63 (N): -0.734 -0.516 -1.056 -1.277 -3.905 0.478 RESID 64 (G): -2.386 ----- -0.197 -0.740 ----- 0.874 RESID 65 (V): -5.994 0.491 -1.650 -0.907 1.526 -0.204 RESID 66 (L): -1.258 -0.315 0.351 -1.587 1.163 0.067 RESID 67 (I): -1.537 -0.369 -1.729 0.810 -0.706 0.057 RESID 68 (Y): -0.791 -0.352 0.067 -0.459 1.359 0.010 RESID 69 (V): -2.061 -0.104 -1.407 0.140 -0.531 0.040 RESID 70 (A): -0.153 -0.483 -0.460 -0.825 -1.680 -0.235 RESID 71 (V): 1.519 -0.728 1.684 1.541 0.945 -0.054 RESID 72 (E): -2.821 -0.248 -0.559 0.754 -0.723 1.137 RESID 73 (D): -1.623 -0.074 -1.297 0.152 0.263 -1.027 RESID 74 (K): -1.801 -0.442 -0.590 -0.302 -1.527 -0.122 RESID 75 (T): 2.612 -0.191 -0.932 0.455 -0.444 -0.477 RESID 76 (F): 0.097 0.471 -0.461 -1.357 0.979 0.034 RESID 77 (V): -2.878 -0.442 -1.193 -0.266 1.698 0.138 RESID 78 (I): -0.755 -0.593 -1.071 -0.264 -1.795 -0.414 RESID 79 (Y): 2.078 -0.616 -0.696 0.356 -1.811 -0.037 RESID 80 (G): 0.374 ----- -1.611 -0.356 ----- -0.213 RESID 81 (D): -6.705 -0.025 -0.759 -1.207 -2.079 -0.743 RESID 82 (K): -1.899 -0.192 -2.273 -0.423 1.316 0.566 RESID 83 (G): -1.441 ----- 1.030 -0.440 ----- 0.178 RESID 84 (I): -4.431 -0.110 -0.472 -1.595 0.760 -0.534 RESID 85 (N): -0.832 -0.221 -0.250 -0.020 -0.199 -0.425 RESID 86 (D): -1.906 -0.273 0.084 0.518 0.153 0.095 RESID 87 (V): -7.777 0.281 0.037 -1.330 0.554 -0.436 RESID 88 (V): -1.711 -0.319 1.340 1.243 -0.340 -0.871 RESID 89 (S): -0.831 -0.130 0.671 0.784 -0.809 -0.636 RESID 90 (D): -1.706 -0.116 -1.105 0.016 -0.269 -0.212 RESID 91 (D): -1.369 0.001 -0.630 -4.205 -0.551 -0.438 RESID 92 (F): 0.169 -0.486 0.623 0.598 1.231 -0.174 RESID 93 (W): -6.489 0.196 -2.154 -4.269 1.031 0.307 RESID 94 (D): 3.210 -0.212 0.039 1.279 -1.216 -0.889 RESID 95 (T): -0.971 0.005 1.115 -0.415 -0.492 0.972 RESID 96 (T): 4.658 -0.120 -1.185 1.611 -0.241 0.631 RESID 97 (R): -1.297 -0.307 -0.529 0.359 -0.427 0.733 RESID 98 (N): -2.564 -0.093 -1.004 0.030 0.366 0.198 RESID 99 (A): -2.235 0.033 0.432 -0.280 -0.536 -0.326 RESID 100 (I): -3.269 -0.466 0.200 -0.274 0.326 -0.332 RESID 101 (Q): -1.043 0.049 -0.488 -0.103 -0.057 0.152 RESID 102 (L): -2.010 -0.094 0.516 0.244 0.463 0.135 RESID 103 (Q): -4.767 0.298 1.205 -1.777 -1.082 -0.981 RESID 104 (F): 2.732 -0.320 2.339 -1.796 -2.414 0.622 RESID 105 (K): 0.751 0.022 -0.880 0.230 -0.390 0.211 RESID 106 (Q): -1.142 0.205 -1.572 -2.395 0.301 -0.606 RESID 107 (G): 0.912 ----- -0.152 0.608 ----- -0.406 RESID 108 (N): 0.045 0.215 -0.452 0.020 -0.862 -0.003 RESID 109 (F): -3.012 0.415 -0.230 0.856 0.106 -0.280 RESID 110 (K): -2.077 -0.279 -1.058 -0.086 -2.214 0.584 RESID 111 (Q): 0.304 -0.526 -1.015 -1.185 -0.153 0.096 RESID 112 (G): -4.239 ----- -2.325 1.687 ----- -0.025 RESID 113 (L): -3.016 -0.212 -1.195 0.532 -0.252 -0.459 RESID 114 (V): -1.548 -0.284 0.136 1.345 -0.304 -0.115 RESID 115 (D): -0.034 -0.104 1.222 -1.109 -0.567 0.031 RESID 116 (G): -1.166 ----- -2.068 0.209 ----- 0.574 RESID 117 (I): 0.892 -0.320 -0.499 0.885 -0.171 0.725 RESID 118 (E): -1.988 0.187 1.849 -0.667 -0.215 -0.331 RESID 119 (K): -0.362 -0.138 0.061 -1.168 -0.983 -0.025 RESID 120 (A): 2.823 0.293 0.888 -0.069 -0.836 1.010 RESID 121 (G): -2.214 ----- -1.493 0.543 ----- 0.103 RESID 122 (M): -3.809 0.067 0.452 -1.571 -0.515 -0.753 RESID 123 (A): 2.781 -0.205 0.557 0.076 -0.902 0.305 RESID 124 (L): -3.149 0.018 0.101 -0.171 1.139 0.033 RESID 125 (A): 0.577 -0.535 -1.736 0.445 0.725 -0.605 RESID 126 (K): -4.779 -0.339 -1.677 0.260 0.433 -0.979 RESID 127 (Y): -2.746 -0.200 -1.878 -1.385 2.583 -0.985 RESID 128 (F): -1.497 -0.125 -1.231 0.046 -1.842 0.101 RESID 129 (P): ----- -0.048 -0.866 0.855 -0.547 ----- RESID 130 (W): -4.380 -0.551 -0.470 1.008 -0.929 -0.709 RESID 131 (K): 0.317 -0.116 -2.305 -1.209 1.495 0.209 RESID 132 (K): -6.946 0.049 0.480 -0.093 -0.281 -0.785 RESID 133 (D): -1.484 -0.330 -0.162 -1.177 -1.557 -0.120 RESID 134 (D): -2.327 -0.447 -0.900 1.488 0.895 -0.243 RESID 135 (I): 2.435 -0.151 1.668 -0.982 2.015 0.191 RESID 136 (D): 2.790 0.888 0.528 -1.487 -3.298 0.359 RESID 137 (E): 1.036 -0.655 -0.806 2.993 1.370 -0.478 RESID 138 (L): -5.736 0.418 -1.482 -2.465 -0.450 -0.171 RESID 139 (P): ----- -0.217 0.988 0.433 -0.585 ----- RESID 140 (N): 2.177 0.121 -0.564 -1.301 -0.527 0.466 RESID 141 (T): -4.063 -0.538 1.686 0.190 -0.538 -0.453 RESID 142 (I): 6.264 0.015 -0.203 0.505 -0.385 0.611 RESID 143 (S): 0.977 -0.175 -0.352 -1.452 -3.448 -0.103 RESID 144 (K): 3.915 0.417 -0.757 -0.352 -1.114 -0.208 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 139 Average Difference: 0.752 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 150 Average Difference: 0.124 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 142 Average Difference: 0.330 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 142 Average Difference: 0.242 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 134 Average Difference: 0.264 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 139 Average Difference: 0.004 +/- 0.551 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.578 -0.261 RESID 3 (K): C 176.840 176.840 176.719 0.121 RESID 3 (K): CA 56.180 56.180 55.624 0.556 RESID 3 (K): CB 33.030 33.030 34.678 -1.647 RESID 4 (I): N 122.990 122.990 122.362 0.628 RESID 4 (I): HA 3.919 3.919 3.990 -0.071 RESID 4 (I): C 176.120 176.120 175.563 0.557 RESID 4 (I): CA 61.530 61.530 62.304 -0.774 RESID 4 (I): CB 38.040 38.040 38.041 -0.001 RESID 4 (I): H 8.391 8.391 8.817 -0.426 RESID 5 (E): N 123.430 123.430 120.284 3.146 RESID 5 (E): HA 4.116 4.116 3.966 0.150 RESID 5 (E): C 175.830 175.830 176.470 -0.640 RESID 5 (E): CA 56.900 56.900 56.914 -0.014 RESID 5 (E): CB 29.350 29.350 30.066 -0.716 RESID 5 (E): H 8.508 8.508 7.881 0.627 RESID 6 (E): N 119.490 119.490 120.282 -0.792 RESID 6 (E): HA 4.128 4.128 4.289 -0.161 RESID 6 (E): C 176.270 176.270 176.238 0.032 RESID 6 (E): CA 55.700 55.700 55.130 0.570 RESID 6 (E): CB 30.190 30.190 28.509 1.681 RESID 6 (E): H 7.843 7.843 7.326 0.517 RESID 7 (F): N 121.090 121.090 121.175 -0.085 RESID 7 (F): HA 4.284 4.284 4.367 -0.083 RESID 7 (F): C 174.810 174.810 176.330 -1.520 RESID 7 (F): CA 59.660 59.660 59.753 -0.093 RESID 7 (F): CB 39.990 39.990 39.529 0.461 RESID 7 (F): H 8.092 8.092 7.546 0.546 RESID 8 (L): N 116.700 116.700 117.904 -1.204 RESID 8 (L): HA 4.792 4.792 4.890 -0.098 RESID 8 (L): C 176.940 176.940 176.302 0.638 RESID 8 (L): CA 52.730 52.730 53.369 -0.639 RESID 8 (L): CB 45.650 45.650 45.371 0.279 RESID 8 (L): H 7.721 7.721 7.785 -0.064 RESID 9 (T): N 113.700 113.700 117.373 -3.673 RESID 9 (T): HA 4.397 4.397 4.346 0.051 RESID 9 (T): C 175.410 175.410 176.119 -0.709 RESID 9 (T): CA 60.650 60.650 61.588 -0.938 RESID 9 (T): CB 70.800 70.800 70.222 0.578 RESID 9 (T): H 9.224 9.224 8.017 1.207 RESID 10 (A): N 123.350 123.350 127.413 -4.063 RESID 10 (A): HA 4.036 4.036 3.997 0.039 RESID 10 (A): C 181.050 181.050 179.924 1.126 RESID 10 (A): CA 55.500 55.500 54.977 0.523 RESID 10 (A): CB 17.914 17.914 18.248 -0.334 RESID 10 (A): H 8.881 8.881 8.873 0.008 RESID 11 (E): N 117.680 117.680 117.780 -0.100 RESID 11 (E): HA 3.949 3.949 4.082 -0.133 RESID 11 (E): C 179.500 179.500 179.133 0.367 RESID 11 (E): CA 59.490 59.490 59.293 0.197 RESID 11 (E): CB 29.120 29.120 29.369 -0.249 RESID 11 (E): H 8.460 8.460 8.883 -0.423 RESID 12 (E): N 121.860 121.860 119.958 1.902 RESID 12 (E): HA 3.818 3.818 4.119 -0.301 RESID 12 (E): C 178.130 178.130 179.067 -0.937 RESID 12 (E): CA 59.210 59.210 59.057 0.153 RESID 12 (E): CB 30.800 30.800 29.780 1.020 RESID 12 (E): H 7.698 7.698 8.146 -0.448 RESID 13 (E): N 118.170 118.170 119.612 -1.442 RESID 13 (E): HA 3.640 3.640 4.034 -0.394 RESID 13 (E): C 178.070 178.070 178.538 -0.468 RESID 13 (E): CA 60.539 60.539 59.302 1.237 RESID 13 (E): CB 29.130 29.130 29.541 -0.411 RESID 13 (E): H 8.493 8.493 8.459 0.034 RESID 14 (K): N 117.980 117.980 120.020 -2.040 RESID 14 (K): HA 3.887 3.887 3.974 -0.087 RESID 14 (K): C 177.420 177.420 178.642 -1.222 RESID 14 (K): CA 59.350 59.350 59.487 -0.137 RESID 14 (K): CB 32.200 32.200 32.382 -0.181 RESID 14 (K): H 7.650 7.650 7.685 -0.035 RESID 15 (A): N 119.210 119.210 119.494 -0.284 RESID 15 (A): HA 4.098 4.098 4.162 -0.064 RESID 15 (A): C 180.550 180.550 179.581 0.969 RESID 15 (A): CA 54.600 54.600 54.700 -0.100 RESID 15 (A): CB 17.790 17.790 18.508 -0.718 RESID 15 (A): H 7.362 7.362 7.661 -0.299 RESID 16 (I): N 119.990 119.990 119.454 0.536 RESID 16 (I): HA 3.493 3.493 3.794 -0.301 RESID 16 (I): C 176.510 176.510 177.364 -0.854 RESID 16 (I): CA 65.072 65.072 63.593 1.479 RESID 16 (I): CB 37.580 37.580 38.484 -0.904 RESID 16 (I): H 7.592 7.592 7.355 0.237 RESID 17 (V): N 121.520 121.520 121.875 -0.355 RESID 17 (V): HA 3.504 3.504 3.506 -0.002 RESID 17 (V): C 178.620 178.620 177.867 0.753 RESID 17 (V): CA 67.324 67.324 67.022 0.302 RESID 17 (V): CB 31.350 31.350 31.605 -0.254 RESID 17 (V): H 8.155 8.155 8.556 -0.401 RESID 18 (D): N 120.000 120.000 119.090 0.910 RESID 18 (D): HA 4.223 4.223 4.275 -0.052 RESID 18 (D): C 177.980 177.980 177.365 0.615 RESID 18 (D): CA 57.050 57.050 57.142 -0.092 RESID 18 (D): CB 39.410 39.410 40.687 -1.277 RESID 18 (D): H 8.605 8.605 8.220 0.385 RESID 19 (A): N 122.620 122.620 120.916 1.704 RESID 19 (A): HA 4.194 4.194 4.096 0.097 RESID 19 (A): C 180.720 180.720 179.715 1.005 RESID 19 (A): CA 54.970 54.970 54.708 0.262 RESID 19 (A): CB 17.850 17.850 18.627 -0.777 RESID 19 (A): H 7.702 7.702 7.246 0.456 RESID 20 (I): N 122.620 122.620 118.876 3.744 RESID 20 (I): HA 3.309 3.309 3.586 -0.277 RESID 20 (I): C 176.740 176.740 177.979 -1.239 RESID 20 (I): CA 66.830 66.830 65.225 1.605 RESID 20 (I): CB 38.140 38.140 37.706 0.434 RESID 20 (I): H 8.234 8.234 7.586 0.648 RESID 21 (R): N 119.660 119.660 119.662 -0.002 RESID 21 (R): HA 3.899 3.899 4.248 -0.349 RESID 21 (R): C 179.540 179.540 178.249 1.291 RESID 21 (R): CA 58.990 58.990 58.956 0.034 RESID 21 (R): CB 29.020 29.020 30.029 -1.010 RESID 21 (R): H 8.212 8.212 7.852 0.360 RESID 22 (D): N 118.640 118.640 117.513 1.127 RESID 22 (D): HA 4.239 4.239 4.595 -0.356 RESID 22 (D): C 179.190 179.190 177.518 1.672 RESID 22 (D): CA 57.270 57.270 56.288 0.982 RESID 22 (D): CB 39.770 39.770 40.420 -0.650 RESID 22 (D): H 8.137 8.137 7.863 0.274 RESID 23 (A): N 126.120 126.120 124.100 2.020 RESID 23 (A): HA 4.207 4.207 4.078 0.129 RESID 23 (A): C 181.060 181.060 179.206 1.854 RESID 23 (A): CA 55.430 55.430 54.793 0.637 RESID 23 (A): CB 18.690 18.690 18.510 0.180 RESID 23 (A): H 8.500 8.500 7.738 0.762 RESID 24 (E): N 115.460 115.460 116.681 -1.221 RESID 24 (E): HA 4.213 4.213 4.175 0.038 RESID 24 (E): C 176.390 176.390 176.865 -0.475 RESID 24 (E): CA 58.180 58.180 58.130 0.050 RESID 24 (E): CB 28.200 28.200 29.442 -1.242 RESID 24 (E): H 8.451 8.451 8.160 0.291 RESID 25 (K): N 115.790 115.790 115.843 -0.053 RESID 25 (K): HA 3.739 3.739 4.427 -0.688 RESID 25 (K): C 176.020 176.020 175.675 0.345 RESID 25 (K): CA 56.220 56.220 56.072 0.148 RESID 25 (K): CB 32.070 32.070 32.587 -0.517 RESID 25 (K): H 7.083 7.083 7.282 -0.199 RESID 26 (N): N 115.060 115.060 117.277 -2.217 RESID 26 (N): HA 4.749 4.749 4.803 -0.054 RESID 26 (N): C 174.280 174.280 174.125 0.155 RESID 26 (N): CA 53.050 53.050 53.736 -0.686 RESID 26 (N): CB 40.410 40.410 41.537 -1.127 RESID 26 (N): H 7.931 7.931 8.214 -0.283 RESID 27 (T): N 113.430 113.430 113.675 -0.245 RESID 27 (T): HA 5.507 5.507 5.026 0.481 RESID 27 (T): C 170.850 170.850 174.065 -3.215 RESID 27 (T): CA 57.130 57.130 60.940 -3.810 RESID 27 (T): CB 70.200 70.200 70.109 0.091 RESID 27 (T): H 7.619 7.619 7.739 -0.120 RESID 28 (S): N 119.450 119.450 124.338 -4.888 RESID 28 (S): HA 4.773 4.773 4.754 0.019 RESID 28 (S): C 176.330 176.330 173.848 2.482 RESID 28 (S): CA 58.913 58.913 57.675 1.238 RESID 28 (S): CB 64.360 64.360 61.941 2.419 RESID 28 (S): H 7.706 7.706 8.935 -1.229 RESID 29 (G): N 111.350 111.350 108.565 2.785 RESID 29 (G): C 171.210 171.210 172.829 -1.619 RESID 29 (G): CA 44.643 44.643 45.038 -0.395 RESID 29 (G): H 9.011 9.011 7.585 1.426 RESID 30 (E): N 120.620 120.620 122.488 -1.868 RESID 30 (E): HA 4.867 4.867 4.666 0.201 RESID 30 (E): C 174.500 174.500 175.195 -0.695 RESID 30 (E): CA 54.320 54.320 55.665 -1.345 RESID 30 (E): CB 34.030 34.030 32.092 1.938 RESID 30 (E): H 6.897 6.897 8.012 -1.115 RESID 31 (I): N 121.650 121.650 125.019 -3.369 RESID 31 (I): HA 5.171 5.171 4.561 0.610 RESID 31 (I): C 175.550 175.550 174.798 0.752 RESID 31 (I): CA 59.740 59.740 60.402 -0.662 RESID 31 (I): CB 42.520 42.520 39.475 3.045 RESID 31 (I): H 8.546 8.546 8.718 -0.172 RESID 32 (R): N 121.690 121.690 127.275 -5.585 RESID 32 (R): HA 4.951 4.951 4.798 0.153 RESID 32 (R): C 173.740 173.740 173.957 -0.217 RESID 32 (R): CA 55.220 55.220 54.029 1.191 RESID 32 (R): CB 34.720 34.720 34.678 0.042 RESID 32 (R): H 8.751 8.751 8.829 -0.078 RESID 33 (V): N 120.770 120.770 123.627 -2.857 RESID 33 (V): HA 4.972 4.972 4.554 0.418 RESID 33 (V): C 173.790 173.790 173.543 0.247 RESID 33 (V): CA 59.700 59.700 60.252 -0.552 RESID 33 (V): CB 34.820 34.820 34.318 0.502 RESID 33 (V): H 8.617 8.617 8.663 -0.046 RESID 34 (H): N 125.000 125.000 128.230 -3.230 RESID 34 (H): HA 5.743 5.743 5.133 0.610 RESID 34 (H): C 172.790 172.790 172.915 -0.125 RESID 34 (H): CA 54.370 54.370 53.987 0.383 RESID 34 (H): CB 36.840 36.840 32.137 4.703 RESID 34 (H): H 8.552 8.552 9.100 -0.548 RESID 35 (L): N 124.400 124.400 128.558 -4.158 RESID 35 (L): HA 4.800 4.800 4.847 -0.047 RESID 35 (L): C 174.490 174.490 174.142 0.348 RESID 35 (L): CA 52.190 52.190 53.758 -1.568 RESID 35 (L): CB 44.880 44.880 45.041 -0.161 RESID 35 (L): H 8.006 8.006 8.037 -0.031 RESID 36 (E): N 116.112 116.112 124.401 -8.289 RESID 36 (E): HA 4.573 4.573 4.571 0.002 RESID 36 (E): C 174.350 174.350 175.740 -1.390 RESID 36 (E): CA 54.130 54.130 54.981 -0.851 RESID 36 (E): CB 31.960 31.960 33.266 -1.306 RESID 36 (E): H 8.235 8.235 8.312 -0.077 RESID 37 (K): N 121.210 121.210 121.460 -0.250 RESID 37 (K): HA 3.731 3.731 4.209 -0.478 RESID 37 (K): C 175.200 175.200 176.540 -1.340 RESID 37 (K): CA 61.410 61.410 60.019 1.391 RESID 37 (K): CB 33.090 33.090 33.469 -0.380 RESID 37 (K): H 9.055 9.055 8.802 0.253 RESID 38 (T): N 107.310 107.310 110.114 -2.804 RESID 38 (T): HA 4.448 4.448 4.538 -0.090 RESID 38 (T): C 171.420 171.420 172.646 -1.226 RESID 38 (T): CA 59.530 59.530 59.533 -0.003 RESID 38 (T): CB 69.570 69.570 69.732 -0.162 RESID 38 (T): H 7.480 7.480 8.012 -0.532 RESID 39 (S): N 116.050 116.050 116.329 -0.279 RESID 39 (S): HA 4.641 4.641 4.811 -0.170 RESID 39 (S): C 175.590 175.590 173.678 1.912 RESID 39 (S): CA 57.340 57.340 58.234 -0.894 RESID 39 (S): CB 64.560 64.560 65.385 -0.825 RESID 39 (S): H 8.177 8.177 8.359 -0.182 RESID 40 (E): N 124.630 124.630 120.439 4.191 RESID 40 (E): HA 4.118 4.118 4.451 -0.333 RESID 40 (E): C 176.520 176.520 176.252 0.268 RESID 40 (E): CA 58.100 58.100 56.842 1.258 RESID 40 (E): CB 29.950 29.950 30.060 -0.110 RESID 40 (E): H 8.905 8.905 8.623 0.282 RESID 41 (I): N 113.290 113.290 113.782 -0.492 RESID 41 (I): HA 4.460 4.460 4.342 0.118 RESID 41 (I): C 175.350 175.350 174.832 0.518 RESID 41 (I): CA 59.490 59.490 59.436 0.054 RESID 41 (I): CB 40.150 40.150 39.270 0.880 RESID 41 (I): H 7.446 7.446 7.319 0.127 RESID 42 (D): N 122.230 122.230 122.362 -0.132 RESID 42 (D): HA 4.280 4.280 4.894 -0.614 RESID 42 (D): C 177.430 177.430 176.992 0.438 RESID 42 (D): CA 55.360 55.360 53.467 1.893 RESID 42 (D): CB 42.690 42.690 42.137 0.553 RESID 42 (D): H 8.271 8.271 8.366 -0.095 RESID 43 (V): N 122.150 122.150 123.080 -0.930 RESID 43 (V): HA 3.569 3.569 3.545 0.024 RESID 43 (V): C 175.780 175.780 177.529 -1.749 RESID 43 (V): CA 65.420 65.420 65.574 -0.154 RESID 43 (V): CB 31.300 31.300 32.103 -0.803 RESID 43 (V): H 8.160 8.160 8.650 -0.490 RESID 44 (F): N 121.770 121.770 120.994 0.776 RESID 44 (F): HA 3.892 3.892 4.128 -0.236 RESID 44 (F): C 177.140 177.140 176.119 1.021 RESID 44 (F): CA 62.190 62.190 61.539 0.651 RESID 44 (F): CB 38.350 38.350 38.177 0.173 RESID 44 (F): H 8.101 8.101 8.239 -0.138 RESID 45 (D): N 119.540 119.540 119.063 0.477 RESID 45 (D): HA 4.106 4.106 4.140 -0.034 RESID 45 (D): C 178.380 178.380 178.801 -0.421 RESID 45 (D): CA 57.010 57.010 57.613 -0.603 RESID 45 (D): CB 37.900 37.900 40.023 -2.123 RESID 45 (D): H 7.317 7.317 8.446 -1.129 RESID 46 (R): N 119.920 119.920 119.658 0.262 RESID 46 (R): HA 3.733 3.733 3.868 -0.135 RESID 46 (R): C 176.750 176.750 178.492 -1.742 RESID 46 (R): CA 57.136 57.136 59.374 -2.238 RESID 46 (R): CB 28.590 28.590 29.960 -1.370 RESID 46 (R): H 8.246 8.246 7.808 0.438 RESID 47 (A): N 120.910 120.910 121.932 -1.022 RESID 47 (A): HA 3.048 3.048 3.965 -0.917 RESID 47 (A): C 177.810 177.810 179.499 -1.689 RESID 47 (A): CA 55.010 55.010 54.715 0.294 RESID 47 (A): CB 17.400 17.400 17.808 -0.409 RESID 47 (A): H 7.803 7.803 7.944 -0.141 RESID 48 (M): N 115.800 115.800 118.770 -2.970 RESID 48 (M): HA 2.568 2.568 3.665 -1.097 RESID 48 (M): C 177.790 177.790 177.671 0.119 RESID 48 (M): CA 58.910 58.910 59.197 -0.287 RESID 48 (M): CB 32.750 32.750 32.310 0.440 RESID 48 (M): H 7.148 7.148 7.508 -0.360 RESID 49 (D): N 121.130 121.130 120.291 0.839 RESID 49 (D): HA 4.326 4.326 4.339 -0.013 RESID 49 (D): C 178.960 178.960 179.177 -0.217 RESID 49 (D): CA 57.330 57.330 58.065 -0.735 RESID 49 (D): CB 40.180 40.180 40.758 -0.578 RESID 49 (D): H 7.656 7.656 8.316 -0.660 RESID 50 (V): N 122.030 122.030 119.804 2.226 RESID 50 (V): HA 3.150 3.150 3.634 -0.484 RESID 50 (V): C 176.610 176.610 177.791 -1.181 RESID 50 (V): CA 66.980 66.980 66.193 0.787 RESID 50 (V): CB 30.450 30.450 31.766 -1.316 RESID 50 (V): H 8.506 8.506 8.418 0.088 RESID 51 (F): N 120.010 120.010 121.214 -1.204 RESID 51 (F): HA 3.701 3.701 4.056 -0.355 RESID 51 (F): C 176.990 176.990 177.160 -0.170 RESID 51 (F): CA 61.610 61.610 62.091 -0.481 RESID 51 (F): CB 39.350 39.350 39.225 0.125 RESID 51 (F): H 8.236 8.236 8.100 0.136 RESID 52 (H): N 114.400 114.400 116.554 -2.154 RESID 52 (H): HA 4.322 4.322 4.400 -0.078 RESID 52 (H): C 179.389 179.389 178.440 0.949 RESID 52 (H): CA 59.670 59.670 60.089 -0.419 RESID 52 (H): CB 28.380 28.380 29.933 -1.554 RESID 52 (H): H 7.595 7.595 8.768 -1.173 RESID 53 (N): N 125.300 125.300 119.531 5.769 RESID 53 (N): HA 4.346 4.346 4.549 -0.203 RESID 53 (N): C 177.560 177.560 176.993 0.567 RESID 53 (N): CA 56.260 56.260 55.400 0.860 RESID 53 (N): CB 38.020 38.020 38.428 -0.408 RESID 53 (N): H 9.216 9.216 8.477 0.739 RESID 54 (L): N 117.070 117.070 117.731 -0.661 RESID 54 (L): HA 4.114 4.114 4.241 -0.127 RESID 54 (L): C 175.780 175.780 175.814 -0.034 RESID 54 (L): CA 54.400 54.400 55.175 -0.775 RESID 54 (L): CB 42.810 42.810 42.143 0.667 RESID 54 (L): H 8.270 8.270 7.743 0.527 RESID 55 (K): N 116.580 116.580 114.998 1.582 RESID 55 (K): HA 3.954 3.954 3.911 0.043 RESID 55 (K): C 177.650 177.650 177.649 0.001 RESID 55 (K): CA 56.630 56.630 57.221 -0.591 RESID 55 (K): CB 28.110 28.110 29.920 -1.810 RESID 55 (K): H 7.953 7.953 7.517 0.436 RESID 56 (M): N 114.460 114.460 116.189 -1.729 RESID 56 (M): HA 3.624 3.624 3.905 -0.281 RESID 56 (M): C 174.010 174.010 176.835 -2.825 RESID 56 (M): CA 56.800 56.800 57.121 -0.321 RESID 56 (M): CB 28.620 28.620 30.486 -1.866 RESID 56 (M): H 7.496 7.496 7.322 0.174 RESID 57 (D): N 113.610 113.610 116.315 -2.705 RESID 57 (D): HA 4.490 4.490 4.727 -0.237 RESID 57 (D): C 176.060 176.060 177.000 -0.940 RESID 57 (D): CA 53.030 53.030 54.379 -1.349 RESID 57 (D): CB 38.940 38.940 39.775 -0.835 RESID 57 (D): H 8.921 8.921 8.301 0.620 RESID 58 (N): N 119.880 119.880 119.631 0.249 RESID 58 (N): HA 4.885 4.885 4.647 0.238 RESID 58 (N): C 174.060 174.060 174.423 -0.363 RESID 58 (N): CA 52.190 52.190 53.138 -0.948 RESID 58 (N): CB 37.230 37.230 37.844 -0.614 RESID 58 (N): H 7.070 7.070 7.606 -0.536 RESID 59 (T): N 108.570 108.570 111.523 -2.953 RESID 59 (T): HA 4.449 4.449 4.938 -0.489 RESID 59 (T): C 175.810 175.810 174.925 0.885 RESID 59 (T): CA 59.600 59.600 59.825 -0.225 RESID 59 (T): CB 70.900 70.900 72.100 -1.200 RESID 59 (T): H 7.636 7.636 7.758 -0.122 RESID 60 (K): N 126.400 126.400 126.263 0.137 RESID 60 (K): HA 3.923 3.923 4.125 -0.202 RESID 60 (K): C 179.030 179.030 176.807 2.223 RESID 60 (K): CA 59.600 59.600 58.688 0.912 RESID 60 (K): CB 32.480 32.480 32.510 -0.030 RESID 60 (K): H 10.322 10.322 9.294 1.028 RESID 61 (L): N 114.780 114.780 116.787 -2.007 RESID 61 (L): HA 4.430 4.430 4.437 -0.007 RESID 61 (L): C 175.660 175.660 175.783 -0.123 RESID 61 (L): CA 52.830 52.830 54.064 -1.234 RESID 61 (L): CB 40.470 40.470 42.532 -2.062 RESID 61 (L): H 8.555 8.555 7.881 0.674 RESID 62 (Q): N 116.490 116.490 114.303 2.187 RESID 62 (Q): HA 3.715 3.715 4.009 -0.294 RESID 62 (Q): C 175.060 175.060 174.900 0.160 RESID 62 (Q): CA 56.440 56.440 56.449 -0.009 RESID 62 (Q): CB 26.480 26.480 26.085 0.395 RESID 62 (Q): H 7.526 7.526 7.610 -0.084 RESID 63 (N): N 114.760 114.760 115.299 -0.539 RESID 63 (N): HA 4.352 4.352 4.888 -0.536 RESID 63 (N): C 173.790 173.790 175.259 -1.469 RESID 63 (N): CA 50.680 50.680 52.237 -1.557 RESID 63 (N): CB 35.110 35.110 39.639 -4.529 RESID 63 (N): H 8.243 8.243 7.836 0.407 RESID 64 (G): N 105.820 105.820 108.181 -2.361 RESID 64 (G): C 172.650 172.650 173.085 -0.435 RESID 64 (G): CA 44.136 44.136 45.518 -1.382 RESID 64 (G): H 8.618 8.618 7.662 0.956 RESID 65 (V): N 120.490 120.490 124.285 -3.795 RESID 65 (V): HA 4.814 4.814 4.997 -0.183 RESID 65 (V): C 172.610 172.610 174.302 -1.692 RESID 65 (V): CA 60.890 60.890 61.230 -0.340 RESID 65 (V): CB 35.570 35.570 35.279 0.291 RESID 65 (V): H 9.053 9.053 9.224 -0.171 RESID 66 (L): N 127.740 127.740 128.356 -0.616 RESID 66 (L): HA 5.097 5.097 5.348 -0.251 RESID 66 (L): C 175.120 175.120 174.932 0.188 RESID 66 (L): CA 51.870 51.870 53.448 -1.578 RESID 66 (L): CB 47.520 47.520 46.347 1.173 RESID 66 (L): H 9.245 9.245 9.513 -0.268 RESID 67 (I): N 126.030 126.030 128.105 -2.075 RESID 67 (I): HA 4.484 4.484 4.775 -0.291 RESID 67 (I): C 173.290 173.290 174.975 -1.685 RESID 67 (I): CA 61.090 61.090 60.395 0.695 RESID 67 (I): CB 37.480 37.480 37.900 -0.420 RESID 67 (I): H 8.974 8.974 8.984 -0.010 RESID 68 (Y): N 129.400 129.400 130.121 -0.721 RESID 68 (Y): HA 4.887 4.887 5.114 -0.227 RESID 68 (Y): C 174.140 174.140 174.109 0.031 RESID 68 (Y): CA 56.990 56.990 57.862 -0.872 RESID 68 (Y): CB 40.790 40.790 39.495 1.295 RESID 68 (Y): H 8.999 8.999 8.326 0.673 RESID 69 (V): N 126.790 126.790 128.093 -1.303 RESID 69 (V): HA 4.401 4.401 4.670 -0.269 RESID 69 (V): C 172.350 172.350 173.693 -1.343 RESID 69 (V): CA 60.810 60.810 60.554 0.256 RESID 69 (V): CB 34.360 34.360 35.451 -1.091 RESID 69 (V): H 8.378 8.378 8.810 -0.432 RESID 70 (A): N 129.770 129.770 129.376 0.394 RESID 70 (A): HA 4.592 4.592 5.254 -0.662 RESID 70 (A): C 177.620 177.620 177.960 -0.340 RESID 70 (A): CA 49.210 49.210 49.861 -0.651 RESID 70 (A): CB 17.470 17.470 20.204 -2.734 RESID 70 (A): H 8.078 8.078 8.773 -0.695 RESID 71 (V): N 120.880 120.880 118.943 1.937 RESID 71 (V): HA 2.847 2.847 3.578 -0.731 RESID 71 (V): C 178.310 178.310 176.665 1.645 RESID 71 (V): CA 66.030 66.030 65.061 0.969 RESID 71 (V): CB 32.110 32.110 31.572 0.538 RESID 71 (V): H 8.597 8.597 8.536 0.061 RESID 72 (E): N 119.350 119.350 121.410 -2.060 RESID 72 (E): HA 3.955 3.955 4.243 -0.288 RESID 72 (E): C 177.650 177.650 178.080 -0.430 RESID 72 (E): CA 59.260 59.260 58.563 0.697 RESID 72 (E): CB 28.940 28.940 29.707 -0.767 RESID 72 (E): H 9.107 9.107 8.090 1.017 RESID 73 (D): N 115.250 115.250 117.548 -2.298 RESID 73 (D): HA 4.544 4.544 4.742 -0.198 RESID 73 (D): C 175.460 175.460 175.546 -0.086 RESID 73 (D): CA 54.030 54.030 53.911 0.119 RESID 73 (D): CB 41.350 41.350 41.022 0.328 RESID 73 (D): H 7.039 7.039 8.262 -1.223 RESID 74 (K): N 115.850 115.850 116.699 -0.849 RESID 74 (K): HA 3.502 3.502 4.023 -0.521 RESID 74 (K): C 174.920 174.920 175.244 -0.324 RESID 74 (K): CA 57.180 57.180 57.566 -0.386 RESID 74 (K): CB 29.100 29.100 31.022 -1.922 RESID 74 (K): H 8.012 8.012 7.688 0.324 RESID 75 (T): N 111.710 111.710 115.966 -4.256 RESID 75 (T): HA 4.725 4.725 4.455 0.271 RESID 75 (T): C 172.150 172.150 173.710 -1.560 RESID 75 (T): CA 60.740 60.740 61.894 -1.154 RESID 75 (T): CB 70.900 70.900 69.121 1.779 RESID 75 (T): H 7.763 7.763 7.478 0.285 RESID 76 (F): N 117.220 117.220 126.819 -9.599 RESID 76 (F): HA 5.968 5.968 5.212 0.756 RESID 76 (F): C 173.250 173.250 174.130 -0.880 RESID 76 (F): CA 54.920 54.920 55.506 -0.586 RESID 76 (F): CB 42.780 42.780 39.805 2.975 RESID 76 (F): H 7.992 7.992 8.403 -0.411 RESID 77 (V): N 120.030 120.030 122.165 -2.135 RESID 77 (V): HA 4.015 4.015 4.379 -0.364 RESID 77 (V): C 173.310 173.310 174.581 -1.271 RESID 77 (V): CA 60.840 60.840 60.857 -0.017 RESID 77 (V): CB 37.410 37.410 35.987 1.423 RESID 77 (V): H 9.447 9.447 9.091 0.356 RESID 78 (I): N 125.240 125.240 121.864 3.376 RESID 78 (I): HA 4.433 4.433 4.813 -0.380 RESID 78 (I): C 174.090 174.090 174.878 -0.788 RESID 78 (I): CA 60.081 60.081 60.558 -0.477 RESID 78 (I): CB 38.340 38.340 40.338 -1.998 RESID 78 (I): H 8.155 8.155 8.254 -0.099 RESID 79 (Y): N 130.130 130.130 128.608 1.522 RESID 79 (Y): HA 4.422 4.422 4.903 -0.481 RESID 79 (Y): C 172.740 172.740 173.567 -0.827 RESID 79 (Y): CA 57.390 57.390 57.300 0.090 RESID 79 (Y): CB 40.820 40.820 42.739 -1.919 RESID 79 (Y): H 9.328 9.328 9.357 -0.029 RESID 80 (G): N 114.140 114.140 112.902 1.238 RESID 80 (G): C 171.090 171.090 172.764 -1.674 RESID 80 (G): CA 42.860 42.860 43.215 -0.355 RESID 80 (G): H 7.837 7.837 7.841 -0.004 RESID 81 (D): N 115.660 115.660 120.163 -4.503 RESID 81 (D): HA 4.248 4.248 4.270 -0.022 RESID 81 (D): C 176.980 176.980 177.934 -0.954 RESID 81 (D): CA 51.950 51.950 52.884 -0.934 RESID 81 (D): CB 41.260 41.260 42.986 -1.726 RESID 81 (D): H 7.633 7.633 8.428 -0.795 RESID 82 (K): N 120.470 120.470 120.786 -0.316 RESID 82 (K): HA 3.764 3.764 3.926 -0.162 RESID 82 (K): C 176.350 176.350 178.790 -2.440 RESID 82 (K): CA 59.290 59.290 59.438 -0.148 RESID 82 (K): CB 33.720 33.720 32.516 1.204 RESID 82 (K): H 9.212 9.212 8.444 0.768 RESID 83 (G): N 105.260 105.260 107.613 -2.353 RESID 83 (G): C 176.540 176.540 175.843 0.697 RESID 83 (G): CA 46.260 46.260 46.916 -0.656 RESID 83 (G): H 8.367 8.367 8.169 0.198 RESID 84 (I): N 117.510 117.510 123.158 -5.648 RESID 84 (I): HA 3.644 3.644 3.604 0.040 RESID 84 (I): C 177.010 177.010 177.711 -0.701 RESID 84 (I): CA 63.636 63.636 65.658 -2.022 RESID 84 (I): CB 38.820 38.820 37.958 0.862 RESID 84 (I): H 7.040 7.040 7.386 -0.346 RESID 85 (N): N 117.400 117.400 115.803 1.597 RESID 85 (N): HA 4.115 4.115 4.459 -0.344 RESID 85 (N): C 176.600 176.600 176.570 0.030 RESID 85 (N): CA 55.840 55.840 55.554 0.286 RESID 85 (N): CB 37.720 37.720 37.907 -0.188 RESID 85 (N): H 7.351 7.351 7.861 -0.510 RESID 86 (D): N 115.890 115.890 119.035 -3.145 RESID 86 (D): HA 4.391 4.391 4.584 -0.193 RESID 86 (D): C 177.240 177.240 178.039 -0.799 RESID 86 (D): CA 56.260 56.260 56.041 0.219 RESID 86 (D): CB 41.200 41.200 41.644 -0.444 RESID 86 (D): H 8.377 8.377 7.853 0.524 RESID 87 (V): N 109.640 109.640 115.185 -5.545 RESID 87 (V): HA 4.473 4.473 4.292 0.181 RESID 87 (V): C 175.780 175.780 176.170 -0.390 RESID 87 (V): CA 61.320 61.320 63.165 -1.845 RESID 87 (V): CB 34.170 34.170 33.166 1.004 RESID 87 (V): H 7.196 7.196 7.724 -0.528 RESID 88 (V): N 113.200 113.200 114.452 -1.252 RESID 88 (V): HA 3.789 3.789 4.152 -0.363 RESID 88 (V): C 175.760 175.760 174.637 1.123 RESID 88 (V): CA 60.640 60.640 59.735 0.905 RESID 88 (V): CB 32.970 32.970 33.224 -0.254 RESID 88 (V): H 6.921 6.921 7.879 -0.958 RESID 89 (S): N 114.460 114.460 114.296 0.164 RESID 89 (S): HA 4.546 4.546 4.734 -0.188 RESID 89 (S): C 175.720 175.720 174.752 0.968 RESID 89 (S): CA 57.330 57.330 56.525 0.805 RESID 89 (S): CB 64.500 64.500 66.191 -1.691 RESID 89 (S): H 7.738 7.738 8.042 -0.304 RESID 90 (D): N 120.250 120.250 121.685 -1.435 RESID 90 (D): HA 4.361 4.361 4.522 -0.161 RESID 90 (D): C 176.630 176.630 178.101 -1.471 RESID 90 (D): CA 57.050 57.050 57.343 -0.293 RESID 90 (D): CB 40.540 40.540 40.630 -0.090 RESID 90 (D): H 8.687 8.687 8.968 -0.281 RESID 91 (D): N 116.800 116.800 117.952 -1.152 RESID 91 (D): HA 4.605 4.605 4.463 0.142 RESID 91 (D): C 177.610 177.610 177.706 -0.096 RESID 91 (D): CA 52.890 52.890 57.411 -4.521 RESID 91 (D): CB 40.230 40.230 40.607 -0.377 RESID 91 (D): H 8.250 8.250 8.716 -0.466 RESID 92 (F): N 122.130 122.130 120.574 1.556 RESID 92 (F): HA 3.857 3.857 4.352 -0.495 RESID 92 (F): C 177.040 177.040 176.481 0.559 RESID 92 (F): CA 61.910 61.910 60.520 1.390 RESID 92 (F): CB 40.696 40.696 39.628 1.068 RESID 92 (F): H 7.564 7.564 7.752 -0.188 RESID 93 (W): N 113.980 113.980 119.860 -5.880 RESID 93 (W): HA 4.726 4.726 4.518 0.208 RESID 93 (W): C 176.420 176.420 178.145 -1.725 RESID 93 (W): CA 56.020 56.020 60.053 -4.033 RESID 93 (W): CB 29.990 29.990 29.294 0.696 RESID 93 (W): H 8.532 8.532 8.017 0.515 RESID 94 (D): N 122.120 122.120 118.967 3.153 RESID 94 (D): HA 4.228 4.228 4.473 -0.245 RESID 94 (D): C 178.550 178.550 178.556 -0.006 RESID 94 (D): CA 59.120 59.120 57.886 1.234 RESID 94 (D): CB 39.140 39.140 40.419 -1.279 RESID 94 (D): H 7.904 7.904 8.805 -0.901 RESID 95 (T): N 111.200 111.200 115.851 -4.651 RESID 95 (T): HA 4.004 4.004 4.019 -0.015 RESID 95 (T): C 177.630 177.630 176.465 1.165 RESID 95 (T): CA 65.560 65.560 66.904 -1.344 RESID 95 (T): CB 68.230 68.230 68.590 -0.360 RESID 95 (T): H 8.559 8.559 7.803 0.756 RESID 96 (T): N 123.230 123.230 118.671 4.559 RESID 96 (T): HA 3.725 3.725 3.816 -0.091 RESID 96 (T): C 175.410 175.410 176.531 -1.121 RESID 96 (T): CA 68.286 68.286 66.960 1.326 RESID 96 (T): CB 68.200 68.200 68.315 -0.115 RESID 96 (T): H 7.991 7.991 7.425 0.566 RESID 97 (R): N 119.960 119.960 121.180 -1.220 RESID 97 (R): HA 3.829 3.829 4.057 -0.228 RESID 97 (R): C 178.320 178.320 178.711 -0.391 RESID 97 (R): CA 60.390 60.390 60.043 0.347 RESID 97 (R): CB 29.870 29.870 30.235 -0.365 RESID 97 (R): H 8.825 8.825 7.962 0.863 RESID 98 (N): N 115.680 115.680 117.934 -2.254 RESID 98 (N): HA 4.390 4.390 4.521 -0.131 RESID 98 (N): C 176.620 176.620 177.505 -0.885 RESID 98 (N): CA 56.050 56.050 55.890 0.160 RESID 98 (N): CB 38.220 38.220 38.175 0.045 RESID 98 (N): H 8.508 8.508 8.174 0.334 RESID 99 (A): N 120.830 120.830 123.566 -2.736 RESID 99 (A): HA 4.020 4.020 4.063 -0.043 RESID 99 (A): C 179.800 179.800 179.558 0.242 RESID 99 (A): CA 54.770 54.770 55.048 -0.278 RESID 99 (A): CB 18.110 18.110 18.439 -0.328 RESID 99 (A): H 7.447 7.447 8.099 -0.652 RESID 100 (I): N 116.240 116.240 119.230 -2.990 RESID 100 (I): HA 3.203 3.203 3.653 -0.450 RESID 100 (I): C 178.050 178.050 177.672 0.378 RESID 100 (I): CA 64.550 64.550 65.181 -0.631 RESID 100 (I): CB 37.640 37.640 37.574 0.066 RESID 100 (I): H 7.339 7.339 7.579 -0.240 RESID 101 (Q): N 118.750 118.750 119.291 -0.541 RESID 101 (Q): HA 3.917 3.917 3.519 0.398 RESID 101 (Q): C 177.870 177.870 178.320 -0.450 RESID 101 (Q): CA 59.200 59.200 59.058 0.142 RESID 101 (Q): CB 28.860 28.860 28.813 0.047 RESID 101 (Q): H 8.359 8.359 8.250 0.109 RESID 102 (L): N 117.790 117.790 120.012 -2.222 RESID 102 (L): HA 3.951 3.951 4.062 -0.111 RESID 102 (L): C 179.550 179.550 178.913 0.637 RESID 102 (L): CA 58.190 58.190 58.493 -0.303 RESID 102 (L): CB 42.320 42.320 41.765 0.555 RESID 102 (L): H 8.119 8.119 7.678 0.441 RESID 103 (Q): N 113.650 113.650 117.799 -4.149 RESID 103 (Q): HA 4.426 4.426 4.122 0.304 RESID 103 (Q): C 179.680 179.680 178.983 0.697 RESID 103 (Q): CA 56.550 56.550 58.386 -1.836 RESID 103 (Q): CB 27.480 27.480 28.370 -0.891 RESID 103 (Q): H 6.636 6.636 7.677 -1.041 RESID 104 (F): N 123.740 123.740 120.933 2.807 RESID 104 (F): HA 3.895 3.895 4.280 -0.385 RESID 104 (F): C 180.130 180.130 177.661 2.469 RESID 104 (F): CA 59.760 59.760 61.895 -2.135 RESID 104 (F): CB 36.620 36.620 38.894 -2.273 RESID 104 (F): H 9.161 9.161 8.754 0.407 RESID 105 (K): N 119.280 119.280 118.668 0.612 RESID 105 (K): HA 4.126 4.126 4.072 0.054 RESID 105 (K): C 177.290 177.290 178.306 -1.016 RESID 105 (K): CA 58.913 58.913 58.922 -0.009 RESID 105 (K): CB 31.920 31.920 32.258 -0.338 RESID 105 (K): H 8.519 8.519 8.255 0.264 RESID 106 (Q): N 114.530 114.530 116.743 -2.213 RESID 106 (Q): HA 4.415 4.415 4.182 0.233 RESID 106 (Q): C 175.450 175.450 176.829 -1.379 RESID 106 (Q): CA 54.850 54.850 57.095 -2.245 RESID 106 (Q): CB 30.010 30.010 29.956 0.054 RESID 106 (Q): H 6.934 6.934 7.599 -0.665 RESID 107 (G): N 106.800 106.800 105.799 1.001 RESID 107 (G): C 173.140 173.140 173.517 -0.377 RESID 107 (G): CA 44.930 44.930 44.303 0.627 RESID 107 (G): H 7.722 7.722 8.135 -0.413 RESID 108 (N): N 120.230 120.230 121.266 -1.036 RESID 108 (N): HA 4.827 4.827 4.811 0.016 RESID 108 (N): C 174.820 174.820 175.256 -0.436 RESID 108 (N): CA 50.520 50.520 50.508 0.012 RESID 108 (N): CB 37.090 37.090 37.992 -0.902 RESID 108 (N): H 7.654 7.654 8.193 -0.539 RESID 109 (F): N 122.130 122.130 122.070 0.060 RESID 109 (F): HA 4.038 4.038 3.176 0.862 RESID 109 (F): C 177.270 177.270 177.518 -0.248 RESID 109 (F): CA 60.670 60.670 60.805 -0.135 RESID 109 (F): CB 38.220 38.220 38.015 0.205 RESID 109 (F): H 7.231 7.231 7.106 0.125 RESID 110 (K): N 118.670 118.670 119.515 -0.845 RESID 110 (K): HA 3.610 3.610 3.913 -0.303 RESID 110 (K): C 177.680 177.680 178.733 -1.053 RESID 110 (K): CA 60.050 60.050 60.119 -0.069 RESID 110 (K): CB 29.680 29.680 31.840 -2.160 RESID 110 (K): H 8.727 8.727 8.431 0.296 RESID 111 (Q): N 117.980 117.980 117.970 0.010 RESID 111 (Q): HA 3.491 3.491 4.050 -0.559 RESID 111 (Q): C 177.640 177.640 178.545 -0.905 RESID 111 (Q): CA 57.530 57.530 58.749 -1.219 RESID 111 (Q): CB 28.460 28.460 28.479 -0.019 RESID 111 (Q): H 8.442 8.442 7.744 0.698 RESID 112 (G): N 103.740 103.740 108.218 -4.478 RESID 112 (G): C 173.970 173.970 176.350 -2.380 RESID 112 (G): CA 48.730 48.730 47.204 1.526 RESID 112 (G): H 8.196 8.196 8.229 -0.033 RESID 113 (L): N 119.640 119.640 122.779 -3.139 RESID 113 (L): HA 3.868 3.868 4.024 -0.156 RESID 113 (L): C 177.480 177.480 179.008 -1.528 RESID 113 (L): CA 58.150 58.150 57.699 0.452 RESID 113 (L): CB 41.920 41.920 42.060 -0.140 RESID 113 (L): H 7.614 7.614 8.180 -0.566 RESID 114 (V): N 118.510 118.510 120.453 -1.943 RESID 114 (V): HA 3.269 3.269 3.456 -0.187 RESID 114 (V): C 177.330 177.330 177.948 -0.618 RESID 114 (V): CA 67.787 67.787 67.503 0.284 RESID 114 (V): CB 31.600 31.600 31.520 0.080 RESID 114 (V): H 8.284 8.284 8.540 -0.256 RESID 115 (D): N 119.440 119.440 119.578 -0.138 RESID 115 (D): HA 4.261 4.261 4.345 -0.084 RESID 115 (D): C 179.840 179.840 178.758 1.082 RESID 115 (D): CA 56.950 56.950 58.136 -1.186 RESID 115 (D): CB 39.840 39.840 40.477 -0.637 RESID 115 (D): H 8.724 8.724 8.754 -0.030 RESID 116 (G): N 107.280 107.280 107.219 0.061 RESID 116 (G): C 174.130 174.130 175.783 -1.653 RESID 116 (G): CA 47.190 47.190 46.535 0.655 RESID 116 (G): H 8.370 8.370 8.086 0.284 RESID 117 (I): N 123.350 123.350 121.856 1.494 RESID 117 (I): HA 3.307 3.307 3.904 -0.597 RESID 117 (I): C 176.750 176.750 177.074 -0.324 RESID 117 (I): CA 66.168 66.168 64.410 1.758 RESID 117 (I): CB 37.760 37.760 38.316 -0.556 RESID 117 (I): H 8.573 8.573 7.704 0.869 RESID 118 (E): N 119.220 119.220 121.583 -2.363 RESID 118 (E): HA 4.003 4.003 3.790 0.213 RESID 118 (E): C 180.600 180.600 178.895 1.705 RESID 118 (E): CA 59.472 59.472 60.177 -0.705 RESID 118 (E): CB 29.310 29.310 29.566 -0.256 RESID 118 (E): H 7.998 7.998 8.589 -0.591 RESID 119 (K): N 118.270 118.270 117.867 0.403 RESID 119 (K): HA 3.897 3.897 4.025 -0.128 RESID 119 (K): C 179.040 179.040 178.810 0.230 RESID 119 (K): CA 58.090 58.090 58.898 -0.808 RESID 119 (K): CB 31.340 31.340 31.755 -0.415 RESID 119 (K): H 7.846 7.846 8.421 -0.575 RESID 120 (A): N 125.280 125.280 121.780 3.500 RESID 120 (A): HA 4.195 4.195 4.040 0.155 RESID 120 (A): C 180.230 180.230 179.559 0.671 RESID 120 (A): CA 55.040 55.040 54.836 0.204 RESID 120 (A): CB 17.380 17.380 18.387 -1.007 RESID 120 (A): H 9.092 9.092 7.472 1.620 RESID 121 (G): N 104.130 104.130 107.309 -3.179 RESID 121 (G): C 174.930 174.930 175.975 -1.045 RESID 121 (G): CA 47.590 47.590 46.859 0.731 RESID 121 (G): H 8.606 8.606 8.622 -0.016 RESID 122 (M): N 117.000 117.000 122.144 -5.144 RESID 122 (M): HA 4.183 4.183 4.037 0.146 RESID 122 (M): C 178.500 178.500 178.015 0.485 RESID 122 (M): CA 57.470 57.470 58.936 -1.466 RESID 122 (M): CB 32.200 32.200 32.737 -0.537 RESID 122 (M): H 7.284 7.284 8.333 -1.049 RESID 123 (A): N 124.060 124.060 121.683 2.377 RESID 123 (A): HA 4.076 4.076 4.219 -0.143 RESID 123 (A): C 180.880 180.880 180.440 0.440 RESID 123 (A): CA 54.760 54.760 54.812 -0.052 RESID 123 (A): CB 17.590 17.590 18.223 -0.633 RESID 123 (A): H 8.308 8.308 7.987 0.321 RESID 124 (L): N 117.060 117.060 120.167 -3.107 RESID 124 (L): HA 4.270 4.270 4.275 -0.005 RESID 124 (L): C 179.170 179.170 179.179 -0.009 RESID 124 (L): CA 57.840 57.840 57.837 0.003 RESID 124 (L): CB 42.920 42.920 41.910 1.010 RESID 124 (L): H 8.871 8.871 8.697 0.174 RESID 125 (A): N 120.950 120.950 120.227 0.723 RESID 125 (A): HA 3.956 3.956 4.470 -0.514 RESID 125 (A): C 177.740 177.740 179.376 -1.636 RESID 125 (A): CA 55.220 55.220 54.802 0.418 RESID 125 (A): CB 19.180 19.180 18.470 0.710 RESID 125 (A): H 7.829 7.829 8.512 -0.683 RESID 126 (K): N 113.320 113.320 118.253 -4.933 RESID 126 (K): HA 3.798 3.798 4.058 -0.260 RESID 126 (K): C 176.550 176.550 178.217 -1.667 RESID 126 (K): CA 58.490 58.490 58.276 0.214 RESID 126 (K): CB 32.620 32.620 31.993 0.627 RESID 126 (K): H 6.971 6.971 7.768 -0.797 RESID 127 (Y): N 113.850 113.850 115.956 -2.106 RESID 127 (Y): HA 4.067 4.067 4.113 -0.046 RESID 127 (Y): C 174.390 174.390 175.461 -1.071 RESID 127 (Y): CA 58.770 58.770 60.008 -1.238 RESID 127 (Y): CB 41.930 41.930 39.339 2.591 RESID 127 (Y): H 6.817 6.817 7.598 -0.781 RESID 128 (F): N 116.130 116.130 117.074 -0.944 RESID 128 (F): HA 4.907 4.907 4.922 -0.015 RESID 128 (F): C 172.450 172.450 173.538 -1.088 RESID 128 (F): CA 55.003 55.003 54.898 0.104 RESID 128 (F): CB 38.550 38.550 40.305 -1.755 RESID 128 (F): H 8.688 8.688 8.181 0.507 RESID 129 (P): HA 4.680 4.680 4.665 0.015 RESID 129 (P): C 175.720 175.720 176.640 -0.920 RESID 129 (P): CA 63.382 63.382 62.699 0.683 RESID 129 (P): CB 31.810 31.810 32.393 -0.583 RESID 130 (W): N 123.170 123.170 126.593 -3.423 RESID 130 (W): HA 4.031 4.031 4.567 -0.536 RESID 130 (W): C 175.310 175.310 175.156 0.154 RESID 130 (W): CA 59.510 59.510 58.603 0.907 RESID 130 (W): CB 29.300 29.300 30.077 -0.777 RESID 130 (W): H 7.910 7.910 8.703 -0.793 RESID 131 (K): N 127.060 127.060 126.877 0.183 RESID 131 (K): HA 4.260 4.260 4.260 0.000 RESID 131 (K): C 174.450 174.450 175.704 -1.254 RESID 131 (K): CA 53.240 53.240 54.342 -1.102 RESID 131 (K): CB 35.250 35.250 34.408 0.842 RESID 131 (K): H 8.097 8.097 7.102 0.995 RESID 132 (K): N 116.250 116.250 121.049 -4.799 RESID 132 (K): HA 3.398 3.398 3.607 -0.209 RESID 132 (K): C 176.550 176.550 176.375 0.175 RESID 132 (K): CA 58.140 58.140 57.913 0.227 RESID 132 (K): CB 31.880 31.880 32.326 -0.446 RESID 132 (K): H 7.761 7.761 8.357 -0.596 RESID 133 (D): N 116.600 116.600 116.177 0.423 RESID 133 (D): HA 4.351 4.351 4.603 -0.252 RESID 133 (D): C 175.320 175.320 175.501 -0.181 RESID 133 (D): CA 52.520 52.520 52.974 -0.454 RESID 133 (D): CB 38.720 38.720 39.888 -1.168 RESID 133 (D): H 7.633 7.633 7.691 -0.058 RESID 134 (D): N 119.140 119.140 121.681 -2.541 RESID 134 (D): HA 3.989 3.989 4.298 -0.309 RESID 134 (D): C 175.500 175.500 175.722 -0.222 RESID 134 (D): CA 56.410 56.410 54.717 1.693 RESID 134 (D): CB 42.740 42.740 41.378 1.362 RESID 134 (D): H 7.251 7.251 7.274 -0.023 RESID 135 (I): N 123.230 123.230 119.826 3.404 RESID 135 (I): HA 4.301 4.301 4.353 -0.052 RESID 135 (I): C 176.300 176.300 175.039 1.261 RESID 135 (I): CA 58.640 58.640 59.843 -1.203 RESID 135 (I): CB 40.800 40.800 40.199 0.601 RESID 135 (I): H 8.351 8.351 8.147 0.204 RESID 136 (D): N 131.670 131.670 127.844 3.826 RESID 136 (D): HA 5.640 5.640 4.721 0.919 RESID 136 (D): C 176.150 176.150 176.410 -0.260 RESID 136 (D): CA 52.560 52.560 53.978 -1.418 RESID 136 (D): CB 38.180 38.180 40.728 -2.548 RESID 136 (D): H 9.036 9.036 8.749 0.287 RESID 137 (E): N 125.270 125.270 123.289 1.981 RESID 137 (E): HA 3.735 3.735 4.178 -0.443 RESID 137 (E): C 176.110 176.110 176.272 -0.162 RESID 137 (E): CA 59.490 59.490 57.740 1.750 RESID 137 (E): CB 32.880 32.880 30.164 2.716 RESID 137 (E): H 8.435 8.435 8.554 -0.119 RESID 138 (L): N 117.210 117.210 119.641 -2.431 RESID 138 (L): HA 4.960 4.960 4.699 0.261 RESID 138 (L): C 173.560 173.560 174.433 -0.873 RESID 138 (L): CA 50.310 50.310 51.679 -1.369 RESID 138 (L): CB 41.350 41.350 43.719 -2.369 RESID 138 (L): H 8.308 8.308 7.480 0.828 RESID 139 (P): HA 4.335 4.335 4.807 -0.472 RESID 139 (P): C 177.700 177.700 177.099 0.601 RESID 139 (P): CA 62.550 62.550 61.749 0.801 RESID 139 (P): CB 32.520 32.520 33.166 -0.645 RESID 140 (N): N 120.930 120.930 120.908 0.022 RESID 140 (N): HA 4.730 4.730 4.478 0.252 RESID 140 (N): C 174.460 174.460 175.713 -1.253 RESID 140 (N): CA 52.790 52.790 54.593 -1.803 RESID 140 (N): CB 38.520 38.520 38.005 0.515 RESID 140 (N): H 9.213 9.213 8.737 0.476 RESID 141 (T): N 107.730 107.730 115.755 -8.025 RESID 141 (T): HA 3.853 3.853 4.096 -0.243 RESID 141 (T): C 176.410 176.410 174.772 1.638 RESID 141 (T): CA 61.560 61.560 62.845 -1.285 RESID 141 (T): CB 69.450 69.450 69.397 0.053 RESID 141 (T): H 7.003 7.003 7.593 -0.590 RESID 142 (I): N 129.530 129.530 125.987 3.543 RESID 142 (I): HA 3.976 3.976 4.042 -0.066 RESID 142 (I): C 176.020 176.020 175.855 0.165 RESID 142 (I): CA 62.150 62.150 62.229 -0.079 RESID 142 (I): CB 37.890 37.890 38.184 -0.294 RESID 142 (I): H 9.030 9.030 8.457 0.573 RESID 143 (S): N 124.630 124.630 123.296 1.334 RESID 143 (S): HA 4.481 4.481 4.735 -0.254 RESID 143 (S): C 172.920 172.920 173.065 -0.145 RESID 143 (S): CA 57.120 57.120 58.075 -0.955 RESID 143 (S): CB 60.710 60.710 64.371 -3.661 RESID 143 (S): H 8.709 8.709 8.468 0.241 RESID 144 (K): N 126.170 126.170 122.660 3.510 RESID 144 (K): HA 4.954 4.954 4.823 0.131 RESID 144 (K): C 175.910 175.910 175.937 -0.027 RESID 144 (K): CA 54.580 54.580 54.812 -0.232 RESID 144 (K): CB 35.170 35.170 36.985 -1.815 RESID 144 (K): H 8.043 8.043 8.432 -0.389 N HA C CA CB H RESID 4 (I): 0.628 -0.071 0.557 -0.774 -0.001 -0.426 RESID 5 (E): 3.146 0.150 -0.640 -0.014 -0.716 0.627 RESID 6 (E): -0.792 -0.161 0.032 0.570 1.681 0.517 RESID 7 (F): -0.085 -0.083 -1.520 -0.093 0.461 0.546 RESID 8 (L): -1.204 -0.098 0.638 -0.639 0.279 -0.064 RESID 9 (T): -3.673 0.051 -0.709 -0.938 0.578 1.207 RESID 10 (A): -4.063 0.039 1.126 0.523 -0.334 0.008 RESID 11 (E): -0.100 -0.133 0.367 0.197 -0.249 -0.423 RESID 12 (E): 1.902 -0.301 -0.937 0.153 1.020 -0.448 RESID 13 (E): -1.442 -0.394 -0.468 1.237 -0.411 0.034 RESID 14 (K): -2.040 -0.087 -1.222 -0.137 -0.181 -0.035 RESID 15 (A): -0.284 -0.064 0.969 -0.100 -0.718 -0.299 RESID 16 (I): 0.536 -0.301 -0.854 1.479 -0.904 0.237 RESID 17 (V): -0.355 -0.002 0.753 0.302 -0.254 -0.401 RESID 18 (D): 0.910 -0.052 0.615 -0.092 -1.277 0.385 RESID 19 (A): 1.704 0.097 1.005 0.262 -0.777 0.456 RESID 20 (I): 3.744 -0.277 -1.239 1.605 0.434 0.648 RESID 21 (R): -0.002 -0.349 1.291 0.034 -1.010 0.360 RESID 22 (D): 1.127 -0.356 1.672 0.982 -0.650 0.274 RESID 23 (A): 2.020 0.129 1.854 0.637 0.180 0.762 RESID 24 (E): -1.221 0.038 -0.475 0.050 -1.242 0.291 RESID 25 (K): -0.053 -0.688 0.345 0.148 -0.517 -0.199 RESID 26 (N): -2.217 -0.054 0.155 -0.686 -1.127 -0.283 RESID 27 (T): -0.245 0.481 -3.215 -3.810 0.091 -0.120 RESID 28 (S): -4.888 0.019 2.482 1.238 2.419 -1.229 RESID 29 (G): 2.785 ----- -1.619 -0.395 ----- 1.426 RESID 30 (E): -1.868 0.201 -0.695 -1.345 1.938 -1.115 RESID 31 (I): -3.369 0.610 0.752 -0.662 3.045 -0.172 RESID 32 (R): -5.585 0.153 -0.217 1.191 0.042 -0.078 RESID 33 (V): -2.857 0.418 0.247 -0.552 0.502 -0.046 RESID 34 (H): -3.230 0.610 -0.125 0.383 4.703 -0.548 RESID 35 (L): -4.158 -0.047 0.348 -1.568 -0.161 -0.031 RESID 36 (E): -8.289 0.002 -1.390 -0.851 -1.306 -0.077 RESID 37 (K): -0.250 -0.478 -1.340 1.391 -0.380 0.253 RESID 38 (T): -2.804 -0.090 -1.226 -0.003 -0.162 -0.532 RESID 39 (S): -0.279 -0.170 1.912 -0.894 -0.825 -0.182 RESID 40 (E): 4.191 -0.333 0.268 1.258 -0.110 0.282 RESID 41 (I): -0.492 0.118 0.518 0.054 0.880 0.127 RESID 42 (D): -0.132 -0.614 0.438 1.893 0.553 -0.095 RESID 43 (V): -0.930 0.024 -1.749 -0.154 -0.803 -0.490 RESID 44 (F): 0.776 -0.236 1.021 0.651 0.173 -0.138 RESID 45 (D): 0.477 -0.034 -0.421 -0.603 -2.123 -1.129 RESID 46 (R): 0.262 -0.135 -1.742 -2.238 -1.370 0.438 RESID 47 (A): -1.022 -0.917 -1.689 0.294 -0.409 -0.141 RESID 48 (M): -2.970 -1.097 0.119 -0.287 0.440 -0.360 RESID 49 (D): 0.839 -0.013 -0.217 -0.735 -0.578 -0.660 RESID 50 (V): 2.226 -0.484 -1.181 0.787 -1.316 0.088 RESID 51 (F): -1.204 -0.355 -0.170 -0.481 0.125 0.136 RESID 52 (H): -2.154 -0.078 0.949 -0.419 -1.554 -1.173 RESID 53 (N): 5.769 -0.203 0.567 0.860 -0.408 0.739 RESID 54 (L): -0.661 -0.127 -0.034 -0.775 0.667 0.527 RESID 55 (K): 1.582 0.043 0.001 -0.591 -1.810 0.436 RESID 56 (M): -1.729 -0.281 -2.825 -0.321 -1.866 0.174 RESID 57 (D): -2.705 -0.237 -0.940 -1.349 -0.835 0.620 RESID 58 (N): 0.249 0.238 -0.363 -0.948 -0.614 -0.536 RESID 59 (T): -2.953 -0.489 0.885 -0.225 -1.200 -0.122 RESID 60 (K): 0.137 -0.202 2.223 0.912 -0.030 1.028 RESID 61 (L): -2.007 -0.007 -0.123 -1.234 -2.062 0.674 RESID 62 (Q): 2.187 -0.294 0.160 -0.009 0.395 -0.084 RESID 63 (N): -0.539 -0.536 -1.469 -1.557 -4.529 0.407 RESID 64 (G): -2.361 ----- -0.435 -1.382 ----- 0.956 RESID 65 (V): -3.795 -0.183 -1.692 -0.340 0.291 -0.171 RESID 66 (L): -0.616 -0.251 0.188 -1.578 1.173 -0.268 RESID 67 (I): -2.075 -0.291 -1.685 0.695 -0.420 -0.010 RESID 68 (Y): -0.721 -0.227 0.031 -0.872 1.295 0.673 RESID 69 (V): -1.303 -0.269 -1.343 0.256 -1.091 -0.432 RESID 70 (A): 0.394 -0.662 -0.340 -0.651 -2.734 -0.695 RESID 71 (V): 1.937 -0.731 1.645 0.969 0.538 0.061 RESID 72 (E): -2.060 -0.288 -0.430 0.697 -0.767 1.017 RESID 73 (D): -2.298 -0.198 -0.086 0.119 0.328 -1.223 RESID 74 (K): -0.849 -0.521 -0.324 -0.386 -1.922 0.324 RESID 75 (T): -4.256 0.271 -1.560 -1.154 1.779 0.285 RESID 76 (F): -9.599 0.756 -0.880 -0.586 2.975 -0.411 RESID 77 (V): -2.135 -0.364 -1.271 -0.017 1.423 0.356 RESID 78 (I): 3.376 -0.380 -0.788 -0.477 -1.998 -0.099 RESID 79 (Y): 1.522 -0.481 -0.827 0.090 -1.919 -0.029 RESID 80 (G): 1.238 ----- -1.674 -0.355 ----- -0.004 RESID 81 (D): -4.503 -0.022 -0.954 -0.934 -1.726 -0.795 RESID 82 (K): -0.316 -0.162 -2.440 -0.148 1.204 0.768 RESID 83 (G): -2.353 ----- 0.697 -0.656 ----- 0.198 RESID 84 (I): -5.648 0.040 -0.701 -2.022 0.862 -0.346 RESID 85 (N): 1.597 -0.344 0.030 0.286 -0.188 -0.510 RESID 86 (D): -3.145 -0.193 -0.799 0.219 -0.444 0.524 RESID 87 (V): -5.545 0.181 -0.390 -1.845 1.004 -0.528 RESID 88 (V): -1.252 -0.363 1.123 0.905 -0.254 -0.958 RESID 89 (S): 0.164 -0.188 0.968 0.805 -1.691 -0.304 RESID 90 (D): -1.435 -0.161 -1.471 -0.293 -0.090 -0.281 RESID 91 (D): -1.152 0.142 -0.096 -4.521 -0.377 -0.466 RESID 92 (F): 1.556 -0.495 0.559 1.390 1.068 -0.188 RESID 93 (W): -5.880 0.208 -1.725 -4.033 0.696 0.515 RESID 94 (D): 3.153 -0.245 -0.006 1.234 -1.279 -0.901 RESID 95 (T): -4.651 -0.015 1.165 -1.344 -0.360 0.756 RESID 96 (T): 4.559 -0.091 -1.121 1.326 -0.115 0.566 RESID 97 (R): -1.220 -0.228 -0.391 0.347 -0.365 0.863 RESID 98 (N): -2.254 -0.131 -0.885 0.160 0.045 0.334 RESID 99 (A): -2.736 -0.043 0.242 -0.278 -0.328 -0.652 RESID 100 (I): -2.990 -0.450 0.378 -0.631 0.066 -0.240 RESID 101 (Q): -0.541 0.398 -0.450 0.142 0.047 0.109 RESID 102 (L): -2.222 -0.111 0.637 -0.303 0.555 0.441 RESID 103 (Q): -4.149 0.304 0.697 -1.836 -0.891 -1.041 RESID 104 (F): 2.807 -0.385 2.469 -2.135 -2.273 0.407 RESID 105 (K): 0.612 0.054 -1.016 -0.009 -0.338 0.264 RESID 106 (Q): -2.213 0.233 -1.379 -2.245 0.054 -0.665 RESID 107 (G): 1.001 ----- -0.377 0.627 ----- -0.413 RESID 108 (N): -1.036 0.016 -0.436 0.012 -0.902 -0.539 RESID 109 (F): 0.060 0.862 -0.248 -0.135 0.205 0.125 RESID 110 (K): -0.845 -0.303 -1.053 -0.069 -2.160 0.296 RESID 111 (Q): 0.010 -0.559 -0.905 -1.219 -0.019 0.698 RESID 112 (G): -4.478 ----- -2.380 1.526 ----- -0.033 RESID 113 (L): -3.139 -0.156 -1.528 0.452 -0.140 -0.566 RESID 114 (V): -1.943 -0.187 -0.618 0.284 0.080 -0.256 RESID 115 (D): -0.138 -0.084 1.082 -1.186 -0.637 -0.030 RESID 116 (G): 0.061 ----- -1.653 0.655 ----- 0.284 RESID 117 (I): 1.494 -0.597 -0.324 1.758 -0.556 0.869 RESID 118 (E): -2.363 0.213 1.705 -0.705 -0.256 -0.591 RESID 119 (K): 0.403 -0.128 0.230 -0.808 -0.415 -0.575 RESID 120 (A): 3.500 0.155 0.671 0.204 -1.007 1.620 RESID 121 (G): -3.179 ----- -1.045 0.731 ----- -0.016 RESID 122 (M): -5.144 0.146 0.485 -1.466 -0.537 -1.049 RESID 123 (A): 2.377 -0.143 0.440 -0.052 -0.633 0.321 RESID 124 (L): -3.107 -0.005 -0.009 0.003 1.010 0.174 RESID 125 (A): 0.723 -0.514 -1.636 0.418 0.710 -0.683 RESID 126 (K): -4.933 -0.260 -1.667 0.214 0.627 -0.797 RESID 127 (Y): -2.106 -0.046 -1.071 -1.238 2.591 -0.781 RESID 128 (F): -0.944 -0.015 -1.088 0.104 -1.755 0.507 RESID 129 (P): ----- 0.015 -0.920 0.683 -0.583 ----- RESID 130 (W): -3.423 -0.536 0.154 0.907 -0.777 -0.793 RESID 131 (K): 0.183 0.000 -1.254 -1.102 0.842 0.995 RESID 132 (K): -4.799 -0.209 0.175 0.227 -0.446 -0.596 RESID 133 (D): 0.423 -0.252 -0.181 -0.454 -1.168 -0.058 RESID 134 (D): -2.541 -0.309 -0.222 1.693 1.362 -0.023 RESID 135 (I): 3.404 -0.052 1.261 -1.203 0.601 0.204 RESID 136 (D): 3.826 0.919 -0.260 -1.418 -2.548 0.287 RESID 137 (E): 1.981 -0.443 -0.162 1.750 2.716 -0.119 RESID 138 (L): -2.431 0.261 -0.873 -1.369 -2.369 0.828 RESID 139 (P): ----- -0.472 0.601 0.801 -0.645 ----- RESID 140 (N): 0.022 0.252 -1.253 -1.803 0.515 0.476 RESID 141 (T): -8.025 -0.243 1.638 -1.285 0.053 -0.590 RESID 142 (I): 3.543 -0.066 0.165 -0.079 -0.294 0.573 RESID 143 (S): 1.334 -0.254 -0.145 -0.955 -3.661 0.241 RESID 144 (K): 3.510 0.131 -0.027 -0.232 -1.815 -0.389 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 139 Average Difference: 0.919 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 150 Average Difference: 0.125 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 142 Average Difference: 0.250 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 142 Average Difference: 0.218 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 134 Average Difference: 0.254 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 139 Average Difference: 0.001 +/- 0.568 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.503 -0.186 RESID 3 (K): C 176.840 176.840 175.767 1.073 RESID 3 (K): CA 56.180 56.180 56.493 -0.313 RESID 3 (K): CB 33.030 33.030 32.911 0.119 RESID 4 (I): N 122.990 122.990 113.689 9.301 RESID 4 (I): HA 3.919 3.919 5.056 -1.137 RESID 4 (I): C 176.120 176.120 173.374 2.746 RESID 4 (I): CA 61.530 61.530 59.227 2.304 RESID 4 (I): CB 38.040 38.040 40.453 -2.413 RESID 4 (I): H 8.391 8.391 7.278 1.113 RESID 5 (E): N 123.430 123.430 122.382 1.048 RESID 5 (E): HA 4.116 4.116 4.678 -0.562 RESID 5 (E): C 175.830 175.830 175.635 0.195 RESID 5 (E): CA 56.900 56.900 55.974 0.926 RESID 5 (E): CB 29.350 29.350 30.927 -1.577 RESID 5 (E): H 8.508 8.508 8.023 0.485 RESID 6 (E): N 119.490 119.490 118.391 1.099 RESID 6 (E): HA 4.128 4.128 4.139 -0.011 RESID 6 (E): C 176.270 176.270 177.045 -0.775 RESID 6 (E): CA 55.700 55.700 58.037 -2.337 RESID 6 (E): CB 30.190 30.190 29.426 0.764 RESID 6 (E): H 7.843 7.843 8.820 -0.977 RESID 7 (F): N 121.090 121.090 119.788 1.302 RESID 7 (F): HA 4.284 4.284 4.257 0.027 RESID 7 (F): C 174.810 174.810 174.912 -0.102 RESID 7 (F): CA 59.660 59.660 59.400 0.260 RESID 7 (F): CB 39.990 39.990 39.557 0.433 RESID 7 (F): H 8.092 8.092 7.844 0.248 RESID 8 (L): N 116.700 116.700 117.936 -1.236 RESID 8 (L): HA 4.792 4.792 4.750 0.042 RESID 8 (L): C 176.940 176.940 175.952 0.988 RESID 8 (L): CA 52.730 52.730 52.566 0.164 RESID 8 (L): CB 45.650 45.650 45.745 -0.095 RESID 8 (L): H 7.721 7.721 7.720 0.001 RESID 9 (T): N 113.700 113.700 113.661 0.039 RESID 9 (T): HA 4.397 4.397 4.668 -0.271 RESID 9 (T): C 175.410 175.410 175.831 -0.421 RESID 9 (T): CA 60.650 60.650 59.933 0.717 RESID 9 (T): CB 70.800 70.800 70.832 -0.032 RESID 9 (T): H 9.224 9.224 8.594 0.630 RESID 10 (A): N 123.350 123.350 123.226 0.124 RESID 10 (A): HA 4.036 4.036 4.223 -0.187 RESID 10 (A): C 181.050 181.050 179.994 1.056 RESID 10 (A): CA 55.500 55.500 54.916 0.584 RESID 10 (A): CB 17.914 17.914 18.618 -0.704 RESID 10 (A): H 8.881 8.881 8.770 0.111 RESID 11 (E): N 117.680 117.680 117.457 0.223 RESID 11 (E): HA 3.949 3.949 4.082 -0.133 RESID 11 (E): C 179.500 179.500 178.972 0.528 RESID 11 (E): CA 59.490 59.490 58.948 0.542 RESID 11 (E): CB 29.120 29.120 29.606 -0.486 RESID 11 (E): H 8.460 8.460 8.059 0.401 RESID 12 (E): N 121.860 121.860 120.201 1.659 RESID 12 (E): HA 3.818 3.818 4.079 -0.261 RESID 12 (E): C 178.130 178.130 178.968 -0.838 RESID 12 (E): CA 59.210 59.210 59.127 0.083 RESID 12 (E): CB 30.800 30.800 29.692 1.108 RESID 12 (E): H 7.698 7.698 7.928 -0.230 RESID 13 (E): N 118.170 118.170 119.513 -1.343 RESID 13 (E): HA 3.640 3.640 4.017 -0.377 RESID 13 (E): C 178.070 178.070 178.591 -0.521 RESID 13 (E): CA 60.539 60.539 59.348 1.191 RESID 13 (E): CB 29.130 29.130 29.486 -0.356 RESID 13 (E): H 8.493 8.493 8.509 -0.016 RESID 14 (K): N 117.980 117.980 119.914 -1.934 RESID 14 (K): HA 3.887 3.887 3.996 -0.109 RESID 14 (K): C 177.420 177.420 178.624 -1.204 RESID 14 (K): CA 59.350 59.350 59.315 0.035 RESID 14 (K): CB 32.200 32.200 32.355 -0.155 RESID 14 (K): H 7.650 7.650 7.575 0.075 RESID 15 (A): N 119.210 119.210 121.705 -2.495 RESID 15 (A): HA 4.098 4.098 4.089 0.009 RESID 15 (A): C 180.550 180.550 179.640 0.910 RESID 15 (A): CA 54.600 54.600 54.924 -0.324 RESID 15 (A): CB 17.790 17.790 18.218 -0.428 RESID 15 (A): H 7.362 7.362 7.510 -0.148 RESID 16 (I): N 119.990 119.990 119.232 0.758 RESID 16 (I): HA 3.493 3.493 3.684 -0.191 RESID 16 (I): C 176.510 176.510 177.754 -1.244 RESID 16 (I): CA 65.072 65.072 64.183 0.888 RESID 16 (I): CB 37.580 37.580 38.322 -0.742 RESID 16 (I): H 7.592 7.592 7.485 0.107 RESID 17 (V): N 121.520 121.520 120.825 0.695 RESID 17 (V): HA 3.504 3.504 3.564 -0.060 RESID 17 (V): C 178.620 178.620 178.083 0.537 RESID 17 (V): CA 67.324 67.324 66.744 0.580 RESID 17 (V): CB 31.350 31.350 31.707 -0.357 RESID 17 (V): H 8.155 8.155 8.516 -0.361 RESID 18 (D): N 120.000 120.000 119.018 0.982 RESID 18 (D): HA 4.223 4.223 4.366 -0.143 RESID 18 (D): C 177.980 177.980 177.439 0.541 RESID 18 (D): CA 57.050 57.050 56.568 0.482 RESID 18 (D): CB 39.410 39.410 40.810 -1.400 RESID 18 (D): H 8.605 8.605 7.871 0.734 RESID 19 (A): N 122.620 122.620 122.058 0.562 RESID 19 (A): HA 4.194 4.194 4.049 0.145 RESID 19 (A): C 180.720 180.720 179.537 1.183 RESID 19 (A): CA 54.970 54.970 54.980 -0.010 RESID 19 (A): CB 17.850 17.850 18.548 -0.698 RESID 19 (A): H 7.702 7.702 7.526 0.176 RESID 20 (I): N 122.620 122.620 118.071 4.549 RESID 20 (I): HA 3.309 3.309 3.614 -0.305 RESID 20 (I): C 176.740 176.740 177.918 -1.178 RESID 20 (I): CA 66.830 66.830 65.079 1.750 RESID 20 (I): CB 38.140 38.140 37.608 0.531 RESID 20 (I): H 8.234 8.234 7.542 0.692 RESID 21 (R): N 119.660 119.660 119.590 0.070 RESID 21 (R): HA 3.899 3.899 4.116 -0.217 RESID 21 (R): C 179.540 179.540 178.695 0.845 RESID 21 (R): CA 58.990 58.990 59.406 -0.416 RESID 21 (R): CB 29.020 29.020 29.903 -0.883 RESID 21 (R): H 8.212 8.212 7.412 0.800 RESID 22 (D): N 118.640 118.640 119.148 -0.508 RESID 22 (D): HA 4.239 4.239 4.487 -0.248 RESID 22 (D): C 179.190 179.190 177.106 2.084 RESID 22 (D): CA 57.270 57.270 56.389 0.881 RESID 22 (D): CB 39.770 39.770 40.472 -0.702 RESID 22 (D): H 8.137 8.137 7.860 0.277 RESID 23 (A): N 126.120 126.120 122.468 3.652 RESID 23 (A): HA 4.207 4.207 4.055 0.152 RESID 23 (A): C 181.060 181.060 179.428 1.632 RESID 23 (A): CA 55.430 55.430 54.776 0.654 RESID 23 (A): CB 18.690 18.690 19.290 -0.600 RESID 23 (A): H 8.500 8.500 7.412 1.088 RESID 24 (E): N 115.460 115.460 118.093 -2.633 RESID 24 (E): HA 4.213 4.213 4.093 0.120 RESID 24 (E): C 176.390 176.390 178.022 -1.632 RESID 24 (E): CA 58.180 58.180 58.765 -0.585 RESID 24 (E): CB 28.200 28.200 29.693 -1.493 RESID 24 (E): H 8.451 8.451 8.144 0.307 RESID 25 (K): N 115.790 115.790 115.166 0.624 RESID 25 (K): HA 3.739 3.739 4.112 -0.373 RESID 25 (K): C 176.020 176.020 175.910 0.110 RESID 25 (K): CA 56.220 56.220 57.005 -0.785 RESID 25 (K): CB 32.070 32.070 31.841 0.229 RESID 25 (K): H 7.083 7.083 7.718 -0.635 RESID 26 (N): N 115.060 115.060 116.089 -1.029 RESID 26 (N): HA 4.749 4.749 4.779 -0.030 RESID 26 (N): C 174.280 174.280 174.084 0.196 RESID 26 (N): CA 53.050 53.050 53.570 -0.520 RESID 26 (N): CB 40.410 40.410 41.715 -1.305 RESID 26 (N): H 7.931 7.931 7.938 -0.007 RESID 27 (T): N 113.430 113.430 113.723 -0.293 RESID 27 (T): HA 5.507 5.507 4.907 0.600 RESID 27 (T): C 170.850 170.850 172.591 -1.741 RESID 27 (T): CA 57.130 57.130 60.923 -3.793 RESID 27 (T): CB 70.200 70.200 70.425 -0.225 RESID 27 (T): H 7.619 7.619 7.659 -0.040 RESID 28 (S): N 119.450 119.450 121.260 -1.810 RESID 28 (S): HA 4.773 4.773 4.930 -0.157 RESID 28 (S): C 176.330 176.330 173.830 2.500 RESID 28 (S): CA 58.913 58.913 58.118 0.794 RESID 28 (S): CB 64.360 64.360 63.468 0.892 RESID 28 (S): H 7.706 7.706 8.778 -1.072 RESID 29 (G): N 111.350 111.350 108.702 2.648 RESID 29 (G): C 171.210 171.210 173.085 -1.875 RESID 29 (G): CA 44.643 44.643 44.073 0.570 RESID 29 (G): H 9.011 9.011 7.598 1.413 RESID 30 (E): N 120.620 120.620 121.439 -0.819 RESID 30 (E): HA 4.867 4.867 4.700 0.167 RESID 30 (E): C 174.500 174.500 175.214 -0.714 RESID 30 (E): CA 54.320 54.320 55.671 -1.351 RESID 30 (E): CB 34.030 34.030 32.205 1.825 RESID 30 (E): H 6.897 6.897 8.091 -1.194 RESID 31 (I): N 121.650 121.650 124.509 -2.859 RESID 31 (I): HA 5.171 5.171 4.688 0.483 RESID 31 (I): C 175.550 175.550 175.321 0.229 RESID 31 (I): CA 59.740 59.740 60.371 -0.631 RESID 31 (I): CB 42.520 42.520 39.686 2.834 RESID 31 (I): H 8.546 8.546 8.664 -0.118 RESID 32 (R): N 121.690 121.690 127.632 -5.942 RESID 32 (R): HA 4.951 4.951 4.773 0.178 RESID 32 (R): C 173.740 173.740 174.025 -0.285 RESID 32 (R): CA 55.220 55.220 54.077 1.143 RESID 32 (R): CB 34.720 34.720 35.017 -0.298 RESID 32 (R): H 8.751 8.751 9.146 -0.395 RESID 33 (V): N 120.770 120.770 123.459 -2.689 RESID 33 (V): HA 4.972 4.972 4.566 0.406 RESID 33 (V): C 173.790 173.790 174.082 -0.292 RESID 33 (V): CA 59.700 59.700 61.503 -1.803 RESID 33 (V): CB 34.820 34.820 33.764 1.056 RESID 33 (V): H 8.617 8.617 8.854 -0.237 RESID 34 (H): N 125.000 125.000 125.912 -0.912 RESID 34 (H): HA 5.743 5.743 5.479 0.264 RESID 34 (H): C 172.790 172.790 173.166 -0.376 RESID 34 (H): CA 54.370 54.370 53.997 0.373 RESID 34 (H): CB 36.840 36.840 32.996 3.844 RESID 34 (H): H 8.552 8.552 9.090 -0.538 RESID 35 (L): N 124.400 124.400 127.351 -2.951 RESID 35 (L): HA 4.800 4.800 4.892 -0.092 RESID 35 (L): C 174.490 174.490 174.311 0.179 RESID 35 (L): CA 52.190 52.190 53.515 -1.325 RESID 35 (L): CB 44.880 44.880 45.718 -0.838 RESID 35 (L): H 8.006 8.006 8.384 -0.378 RESID 36 (E): N 116.112 116.112 122.570 -6.458 RESID 36 (E): HA 4.573 4.573 4.568 0.005 RESID 36 (E): C 174.350 174.350 176.215 -1.865 RESID 36 (E): CA 54.130 54.130 54.619 -0.489 RESID 36 (E): CB 31.960 31.960 32.981 -1.021 RESID 36 (E): H 8.235 8.235 8.181 0.054 RESID 37 (K): N 121.210 121.210 120.101 1.109 RESID 37 (K): HA 3.731 3.731 4.040 -0.309 RESID 37 (K): C 175.200 175.200 177.045 -1.845 RESID 37 (K): CA 61.410 61.410 59.906 1.504 RESID 37 (K): CB 33.090 33.090 32.480 0.610 RESID 37 (K): H 9.055 9.055 8.391 0.664 RESID 38 (T): N 107.310 107.310 109.523 -2.213 RESID 38 (T): HA 4.448 4.448 4.585 -0.137 RESID 38 (T): C 171.420 171.420 173.013 -1.593 RESID 38 (T): CA 59.530 59.530 60.681 -1.151 RESID 38 (T): CB 69.570 69.570 69.707 -0.137 RESID 38 (T): H 7.480 7.480 7.725 -0.245 RESID 39 (S): N 116.050 116.050 116.812 -0.762 RESID 39 (S): HA 4.641 4.641 4.879 -0.238 RESID 39 (S): C 175.590 175.590 174.335 1.255 RESID 39 (S): CA 57.340 57.340 57.724 -0.384 RESID 39 (S): CB 64.560 64.560 65.675 -1.115 RESID 39 (S): H 8.177 8.177 8.553 -0.376 RESID 40 (E): N 124.630 124.630 123.691 0.939 RESID 40 (E): HA 4.118 4.118 4.324 -0.206 RESID 40 (E): C 176.520 176.520 176.667 -0.147 RESID 40 (E): CA 58.100 58.100 57.415 0.685 RESID 40 (E): CB 29.950 29.950 30.282 -0.332 RESID 40 (E): H 8.905 8.905 8.699 0.206 RESID 41 (I): N 113.290 113.290 114.067 -0.777 RESID 41 (I): HA 4.460 4.460 4.310 0.150 RESID 41 (I): C 175.350 175.350 175.138 0.212 RESID 41 (I): CA 59.490 59.490 59.380 0.110 RESID 41 (I): CB 40.150 40.150 39.040 1.110 RESID 41 (I): H 7.446 7.446 7.356 0.090 RESID 42 (D): N 122.230 122.230 120.930 1.300 RESID 42 (D): HA 4.280 4.280 4.646 -0.366 RESID 42 (D): C 177.430 177.430 177.142 0.288 RESID 42 (D): CA 55.360 55.360 53.775 1.585 RESID 42 (D): CB 42.690 42.690 41.434 1.256 RESID 42 (D): H 8.271 8.271 8.332 -0.061 RESID 43 (V): N 122.150 122.150 125.744 -3.594 RESID 43 (V): HA 3.569 3.569 3.526 0.043 RESID 43 (V): C 175.780 175.780 177.025 -1.245 RESID 43 (V): CA 65.420 65.420 65.127 0.292 RESID 43 (V): CB 31.300 31.300 31.904 -0.605 RESID 43 (V): H 8.160 8.160 8.634 -0.474 RESID 44 (F): N 121.770 121.770 119.886 1.884 RESID 44 (F): HA 3.892 3.892 4.052 -0.160 RESID 44 (F): C 177.140 177.140 176.487 0.653 RESID 44 (F): CA 62.190 62.190 61.367 0.823 RESID 44 (F): CB 38.350 38.350 39.008 -0.658 RESID 44 (F): H 8.101 8.101 7.972 0.129 RESID 45 (D): N 119.540 119.540 119.322 0.218 RESID 45 (D): HA 4.106 4.106 3.931 0.175 RESID 45 (D): C 178.380 178.380 178.218 0.162 RESID 45 (D): CA 57.010 57.010 57.396 -0.386 RESID 45 (D): CB 37.900 37.900 40.318 -2.417 RESID 45 (D): H 7.317 7.317 7.953 -0.636 RESID 46 (R): N 119.920 119.920 120.475 -0.555 RESID 46 (R): HA 3.733 3.733 3.840 -0.107 RESID 46 (R): C 176.750 176.750 178.017 -1.267 RESID 46 (R): CA 57.136 57.136 59.119 -1.983 RESID 46 (R): CB 28.590 28.590 29.994 -1.404 RESID 46 (R): H 8.246 8.246 8.036 0.210 RESID 47 (A): N 120.910 120.910 121.807 -0.897 RESID 47 (A): HA 3.048 3.048 3.859 -0.811 RESID 47 (A): C 177.810 177.810 179.408 -1.598 RESID 47 (A): CA 55.010 55.010 54.733 0.277 RESID 47 (A): CB 17.400 17.400 17.832 -0.432 RESID 47 (A): H 7.803 7.803 8.024 -0.221 RESID 48 (M): N 115.800 115.800 118.625 -2.825 RESID 48 (M): HA 2.568 2.568 3.553 -0.985 RESID 48 (M): C 177.790 177.790 177.661 0.129 RESID 48 (M): CA 58.910 58.910 59.221 -0.311 RESID 48 (M): CB 32.750 32.750 32.184 0.566 RESID 48 (M): H 7.148 7.148 7.432 -0.284 RESID 49 (D): N 121.130 121.130 120.121 1.009 RESID 49 (D): HA 4.326 4.326 4.309 0.017 RESID 49 (D): C 178.960 178.960 179.047 -0.087 RESID 49 (D): CA 57.330 57.330 57.918 -0.588 RESID 49 (D): CB 40.180 40.180 40.708 -0.528 RESID 49 (D): H 7.656 7.656 8.079 -0.423 RESID 50 (V): N 122.030 122.030 119.850 2.180 RESID 50 (V): HA 3.150 3.150 3.536 -0.386 RESID 50 (V): C 176.610 176.610 177.812 -1.202 RESID 50 (V): CA 66.980 66.980 66.205 0.775 RESID 50 (V): CB 30.450 30.450 31.615 -1.165 RESID 50 (V): H 8.506 8.506 8.162 0.344 RESID 51 (F): N 120.010 120.010 120.933 -0.923 RESID 51 (F): HA 3.701 3.701 4.090 -0.389 RESID 51 (F): C 176.990 176.990 177.157 -0.167 RESID 51 (F): CA 61.610 61.610 61.568 0.042 RESID 51 (F): CB 39.350 39.350 39.209 0.141 RESID 51 (F): H 8.236 8.236 8.258 -0.022 RESID 52 (H): N 114.400 114.400 117.235 -2.835 RESID 52 (H): HA 4.322 4.322 4.556 -0.234 RESID 52 (H): C 179.389 179.389 177.867 1.522 RESID 52 (H): CA 59.670 59.670 59.675 -0.005 RESID 52 (H): CB 28.380 28.380 29.880 -1.500 RESID 52 (H): H 7.595 7.595 8.358 -0.763 RESID 53 (N): N 125.300 125.300 118.459 6.841 RESID 53 (N): HA 4.346 4.346 4.551 -0.205 RESID 53 (N): C 177.560 177.560 177.161 0.399 RESID 53 (N): CA 56.260 56.260 55.381 0.879 RESID 53 (N): CB 38.020 38.020 38.279 -0.259 RESID 53 (N): H 9.216 9.216 8.555 0.661 RESID 54 (L): N 117.070 117.070 117.852 -0.782 RESID 54 (L): HA 4.114 4.114 4.361 -0.247 RESID 54 (L): C 175.780 175.780 176.105 -0.325 RESID 54 (L): CA 54.400 54.400 54.775 -0.374 RESID 54 (L): CB 42.810 42.810 42.100 0.710 RESID 54 (L): H 8.270 8.270 7.777 0.493 RESID 55 (K): N 116.580 116.580 117.385 -0.805 RESID 55 (K): HA 3.954 3.954 4.044 -0.090 RESID 55 (K): C 177.650 177.650 176.810 0.840 RESID 55 (K): CA 56.630 56.630 57.036 -0.406 RESID 55 (K): CB 28.110 28.110 30.774 -2.664 RESID 55 (K): H 7.953 7.953 7.540 0.413 RESID 56 (M): N 114.460 114.460 116.662 -2.202 RESID 56 (M): HA 3.624 3.624 4.013 -0.389 RESID 56 (M): C 174.010 174.010 176.409 -2.399 RESID 56 (M): CA 56.800 56.800 57.947 -1.147 RESID 56 (M): CB 28.620 28.620 31.818 -3.198 RESID 56 (M): H 7.496 7.496 7.384 0.112 RESID 57 (D): N 113.610 113.610 117.215 -3.605 RESID 57 (D): HA 4.490 4.490 4.789 -0.299 RESID 57 (D): C 176.060 176.060 177.426 -1.366 RESID 57 (D): CA 53.030 53.030 54.748 -1.718 RESID 57 (D): CB 38.940 38.940 40.084 -1.144 RESID 57 (D): H 8.921 8.921 8.437 0.484 RESID 58 (N): N 119.880 119.880 119.760 0.120 RESID 58 (N): HA 4.885 4.885 4.570 0.315 RESID 58 (N): C 174.060 174.060 174.715 -0.655 RESID 58 (N): CA 52.190 52.190 52.875 -0.685 RESID 58 (N): CB 37.230 37.230 36.691 0.539 RESID 58 (N): H 7.070 7.070 7.794 -0.724 RESID 59 (T): N 108.570 108.570 108.737 -0.167 RESID 59 (T): HA 4.449 4.449 4.533 -0.084 RESID 59 (T): C 175.810 175.810 174.554 1.256 RESID 59 (T): CA 59.600 59.600 60.131 -0.531 RESID 59 (T): CB 70.900 70.900 71.868 -0.968 RESID 59 (T): H 7.636 7.636 7.638 -0.002 RESID 60 (K): N 126.400 126.400 124.796 1.604 RESID 60 (K): HA 3.923 3.923 4.156 -0.233 RESID 60 (K): C 179.030 179.030 177.023 2.007 RESID 60 (K): CA 59.600 59.600 59.000 0.600 RESID 60 (K): CB 32.480 32.480 32.589 -0.109 RESID 60 (K): H 10.322 10.322 8.819 1.503 RESID 61 (L): N 114.780 114.780 116.696 -1.916 RESID 61 (L): HA 4.430 4.430 4.473 -0.043 RESID 61 (L): C 175.660 175.660 175.942 -0.282 RESID 61 (L): CA 52.830 52.830 53.938 -1.108 RESID 61 (L): CB 40.470 40.470 42.525 -2.055 RESID 61 (L): H 8.555 8.555 7.851 0.704 RESID 62 (Q): N 116.490 116.490 114.873 1.617 RESID 62 (Q): HA 3.715 3.715 4.018 -0.303 RESID 62 (Q): C 175.060 175.060 174.674 0.386 RESID 62 (Q): CA 56.440 56.440 56.516 -0.076 RESID 62 (Q): CB 26.480 26.480 26.509 -0.029 RESID 62 (Q): H 7.526 7.526 7.732 -0.206 RESID 63 (N): N 114.760 114.760 115.307 -0.547 RESID 63 (N): HA 4.352 4.352 4.787 -0.435 RESID 63 (N): C 173.790 173.790 175.400 -1.610 RESID 63 (N): CA 50.680 50.680 52.384 -1.704 RESID 63 (N): CB 35.110 35.110 38.205 -3.095 RESID 63 (N): H 8.243 8.243 7.943 0.300 RESID 64 (G): N 105.820 105.820 107.904 -2.084 RESID 64 (G): C 172.650 172.650 172.647 0.003 RESID 64 (G): CA 44.136 44.136 44.882 -0.746 RESID 64 (G): H 8.618 8.618 8.084 0.534 RESID 65 (V): N 120.490 120.490 126.285 -5.795 RESID 65 (V): HA 4.814 4.814 4.792 0.022 RESID 65 (V): C 172.610 172.610 174.080 -1.470 RESID 65 (V): CA 60.890 60.890 61.399 -0.509 RESID 65 (V): CB 35.570 35.570 35.311 0.259 RESID 65 (V): H 9.053 9.053 9.359 -0.306 RESID 66 (L): N 127.740 127.740 128.633 -0.893 RESID 66 (L): HA 5.097 5.097 5.457 -0.360 RESID 66 (L): C 175.120 175.120 174.977 0.143 RESID 66 (L): CA 51.870 51.870 53.288 -1.418 RESID 66 (L): CB 47.520 47.520 46.261 1.259 RESID 66 (L): H 9.245 9.245 9.310 -0.065 RESID 67 (I): N 126.030 126.030 127.493 -1.463 RESID 67 (I): HA 4.484 4.484 4.727 -0.243 RESID 67 (I): C 173.290 173.290 174.880 -1.590 RESID 67 (I): CA 61.090 61.090 60.472 0.618 RESID 67 (I): CB 37.480 37.480 37.768 -0.288 RESID 67 (I): H 8.974 8.974 9.267 -0.293 RESID 68 (Y): N 129.400 129.400 130.302 -0.902 RESID 68 (Y): HA 4.887 4.887 5.328 -0.441 RESID 68 (Y): C 174.140 174.140 173.993 0.147 RESID 68 (Y): CA 56.990 56.990 57.518 -0.528 RESID 68 (Y): CB 40.790 40.790 39.726 1.064 RESID 68 (Y): H 8.999 8.999 9.072 -0.073 RESID 69 (V): N 126.790 126.790 128.261 -1.471 RESID 69 (V): HA 4.401 4.401 4.712 -0.311 RESID 69 (V): C 172.350 172.350 173.441 -1.091 RESID 69 (V): CA 60.810 60.810 60.382 0.428 RESID 69 (V): CB 34.360 34.360 35.888 -1.528 RESID 69 (V): H 8.378 8.378 8.345 0.033 RESID 70 (A): N 129.770 129.770 128.912 0.858 RESID 70 (A): HA 4.592 4.592 5.250 -0.658 RESID 70 (A): C 177.620 177.620 177.892 -0.272 RESID 70 (A): CA 49.210 49.210 49.818 -0.608 RESID 70 (A): CB 17.470 17.470 20.033 -2.563 RESID 70 (A): H 8.078 8.078 8.800 -0.722 RESID 71 (V): N 120.880 120.880 119.719 1.161 RESID 71 (V): HA 2.847 2.847 3.773 -0.926 RESID 71 (V): C 178.310 178.310 176.745 1.565 RESID 71 (V): CA 66.030 66.030 64.399 1.631 RESID 71 (V): CB 32.110 32.110 31.657 0.453 RESID 71 (V): H 8.597 8.597 8.534 0.063 RESID 72 (E): N 119.350 119.350 121.354 -2.004 RESID 72 (E): HA 3.955 3.955 4.194 -0.239 RESID 72 (E): C 177.650 177.650 177.589 0.061 RESID 72 (E): CA 59.260 59.260 58.622 0.638 RESID 72 (E): CB 28.940 28.940 29.430 -0.490 RESID 72 (E): H 9.107 9.107 8.218 0.889 RESID 73 (D): N 115.250 115.250 117.085 -1.835 RESID 73 (D): HA 4.544 4.544 4.754 -0.210 RESID 73 (D): C 175.460 175.460 176.160 -0.700 RESID 73 (D): CA 54.030 54.030 53.876 0.154 RESID 73 (D): CB 41.350 41.350 41.260 0.090 RESID 73 (D): H 7.039 7.039 8.214 -1.175 RESID 74 (K): N 115.850 115.850 118.494 -2.644 RESID 74 (K): HA 3.502 3.502 4.043 -0.541 RESID 74 (K): C 174.920 174.920 175.487 -0.567 RESID 74 (K): CA 57.180 57.180 57.446 -0.266 RESID 74 (K): CB 29.100 29.100 30.871 -1.771 RESID 74 (K): H 8.012 8.012 8.199 -0.187 RESID 75 (T): N 111.710 111.710 109.572 2.138 RESID 75 (T): HA 4.725 4.725 4.904 -0.179 RESID 75 (T): C 172.150 172.150 173.007 -0.857 RESID 75 (T): CA 60.740 60.740 59.508 1.232 RESID 75 (T): CB 70.900 70.900 71.421 -0.521 RESID 75 (T): H 7.763 7.763 7.601 0.162 RESID 76 (F): N 117.220 117.220 117.458 -0.238 RESID 76 (F): HA 5.968 5.968 5.717 0.251 RESID 76 (F): C 173.250 173.250 173.222 0.028 RESID 76 (F): CA 54.920 54.920 55.916 -0.996 RESID 76 (F): CB 42.780 42.780 41.835 0.945 RESID 76 (F): H 7.992 7.992 7.920 0.072 RESID 77 (V): N 120.030 120.030 120.543 -0.513 RESID 77 (V): HA 4.015 4.015 4.545 -0.530 RESID 77 (V): C 173.310 173.310 174.600 -1.290 RESID 77 (V): CA 60.840 60.840 60.898 -0.058 RESID 77 (V): CB 37.410 37.410 36.214 1.196 RESID 77 (V): H 9.447 9.447 9.276 0.171 RESID 78 (I): N 125.240 125.240 124.515 0.725 RESID 78 (I): HA 4.433 4.433 5.048 -0.615 RESID 78 (I): C 174.090 174.090 174.833 -0.743 RESID 78 (I): CA 60.081 60.081 60.053 0.028 RESID 78 (I): CB 38.340 38.340 39.916 -1.576 RESID 78 (I): H 8.155 8.155 8.390 -0.235 RESID 79 (Y): N 130.130 130.130 127.930 2.200 RESID 79 (Y): HA 4.422 4.422 5.070 -0.648 RESID 79 (Y): C 172.740 172.740 173.800 -1.060 RESID 79 (Y): CA 57.390 57.390 57.020 0.370 RESID 79 (Y): CB 40.820 40.820 42.788 -1.968 RESID 79 (Y): H 9.328 9.328 9.203 0.125 RESID 80 (G): N 114.140 114.140 113.163 0.977 RESID 80 (G): C 171.090 171.090 172.721 -1.631 RESID 80 (G): CA 42.860 42.860 43.153 -0.293 RESID 80 (G): H 7.837 7.837 7.893 -0.056 RESID 81 (D): N 115.660 115.660 122.067 -6.407 RESID 81 (D): HA 4.248 4.248 4.218 0.030 RESID 81 (D): C 176.980 176.980 177.770 -0.790 RESID 81 (D): CA 51.950 51.950 53.104 -1.154 RESID 81 (D): CB 41.260 41.260 43.334 -2.074 RESID 81 (D): H 7.633 7.633 8.468 -0.835 RESID 82 (K): N 120.470 120.470 122.518 -2.048 RESID 82 (K): HA 3.764 3.764 3.895 -0.131 RESID 82 (K): C 176.350 176.350 178.500 -2.150 RESID 82 (K): CA 59.290 59.290 59.855 -0.565 RESID 82 (K): CB 33.720 33.720 32.373 1.347 RESID 82 (K): H 9.212 9.212 8.634 0.578 RESID 83 (G): N 105.260 105.260 106.536 -1.276 RESID 83 (G): C 176.540 176.540 176.017 0.523 RESID 83 (G): CA 46.260 46.260 46.772 -0.512 RESID 83 (G): H 8.367 8.367 7.994 0.373 RESID 84 (I): N 117.510 117.510 122.292 -4.782 RESID 84 (I): HA 3.644 3.644 3.704 -0.060 RESID 84 (I): C 177.010 177.010 177.437 -0.427 RESID 84 (I): CA 63.636 63.636 65.033 -1.397 RESID 84 (I): CB 38.820 38.820 38.070 0.750 RESID 84 (I): H 7.040 7.040 7.601 -0.561 RESID 85 (N): N 117.400 117.400 117.740 -0.340 RESID 85 (N): HA 4.115 4.115 4.237 -0.122 RESID 85 (N): C 176.600 176.600 176.817 -0.217 RESID 85 (N): CA 55.840 55.840 56.125 -0.285 RESID 85 (N): CB 37.720 37.720 38.392 -0.672 RESID 85 (N): H 7.351 7.351 7.686 -0.335 RESID 86 (D): N 115.890 115.890 118.570 -2.680 RESID 86 (D): HA 4.391 4.391 4.538 -0.147 RESID 86 (D): C 177.240 177.240 177.568 -0.328 RESID 86 (D): CA 56.260 56.260 56.502 -0.242 RESID 86 (D): CB 41.200 41.200 41.507 -0.306 RESID 86 (D): H 8.377 8.377 8.298 0.079 RESID 87 (V): N 109.640 109.640 113.496 -3.856 RESID 87 (V): HA 4.473 4.473 4.351 0.122 RESID 87 (V): C 175.780 175.780 176.133 -0.353 RESID 87 (V): CA 61.320 61.320 62.832 -1.512 RESID 87 (V): CB 34.170 34.170 33.658 0.512 RESID 87 (V): H 7.196 7.196 7.567 -0.371 RESID 88 (V): N 113.200 113.200 114.774 -1.574 RESID 88 (V): HA 3.789 3.789 4.151 -0.362 RESID 88 (V): C 175.760 175.760 174.838 0.922 RESID 88 (V): CA 60.640 60.640 59.974 0.666 RESID 88 (V): CB 32.970 32.970 33.696 -0.726 RESID 88 (V): H 6.921 6.921 7.792 -0.871 RESID 89 (S): N 114.460 114.460 114.915 -0.455 RESID 89 (S): HA 4.546 4.546 4.728 -0.182 RESID 89 (S): C 175.720 175.720 174.725 0.995 RESID 89 (S): CA 57.330 57.330 56.688 0.642 RESID 89 (S): CB 64.500 64.500 66.242 -1.742 RESID 89 (S): H 7.738 7.738 8.300 -0.562 RESID 90 (D): N 120.250 120.250 121.915 -1.665 RESID 90 (D): HA 4.361 4.361 4.486 -0.125 RESID 90 (D): C 176.630 176.630 178.145 -1.515 RESID 90 (D): CA 57.050 57.050 57.193 -0.143 RESID 90 (D): CB 40.540 40.540 40.560 -0.020 RESID 90 (D): H 8.687 8.687 8.941 -0.254 RESID 91 (D): N 116.800 116.800 118.016 -1.216 RESID 91 (D): HA 4.605 4.605 4.570 0.035 RESID 91 (D): C 177.610 177.610 178.123 -0.513 RESID 91 (D): CA 52.890 52.890 56.333 -3.443 RESID 91 (D): CB 40.230 40.230 40.438 -0.208 RESID 91 (D): H 8.250 8.250 8.814 -0.564 RESID 92 (F): N 122.130 122.130 120.588 1.542 RESID 92 (F): HA 3.857 3.857 4.424 -0.567 RESID 92 (F): C 177.040 177.040 176.576 0.464 RESID 92 (F): CA 61.910 61.910 60.616 1.294 RESID 92 (F): CB 40.696 40.696 39.699 0.997 RESID 92 (F): H 7.564 7.564 7.722 -0.158 RESID 93 (W): N 113.980 113.980 118.419 -4.439 RESID 93 (W): HA 4.726 4.726 4.642 0.084 RESID 93 (W): C 176.420 176.420 177.968 -1.548 RESID 93 (W): CA 56.020 56.020 58.837 -2.817 RESID 93 (W): CB 29.990 29.990 29.551 0.439 RESID 93 (W): H 8.532 8.532 7.503 1.029 RESID 94 (D): N 122.120 122.120 120.233 1.887 RESID 94 (D): HA 4.228 4.228 4.365 -0.137 RESID 94 (D): C 178.550 178.550 177.968 0.582 RESID 94 (D): CA 59.120 59.120 58.016 1.104 RESID 94 (D): CB 39.140 39.140 40.683 -1.543 RESID 94 (D): H 7.904 7.904 8.605 -0.701 RESID 95 (T): N 111.200 111.200 110.781 0.419 RESID 95 (T): HA 4.004 4.004 4.017 -0.013 RESID 95 (T): C 177.630 177.630 176.721 0.909 RESID 95 (T): CA 65.560 65.560 66.061 -0.501 RESID 95 (T): CB 68.230 68.230 68.447 -0.217 RESID 95 (T): H 8.559 8.559 8.097 0.462 RESID 96 (T): N 123.230 123.230 118.857 4.373 RESID 96 (T): HA 3.725 3.725 3.908 -0.183 RESID 96 (T): C 175.410 175.410 176.517 -1.107 RESID 96 (T): CA 68.286 68.286 66.677 1.609 RESID 96 (T): CB 68.200 68.200 68.443 -0.243 RESID 96 (T): H 7.991 7.991 7.303 0.688 RESID 97 (R): N 119.960 119.960 121.323 -1.363 RESID 97 (R): HA 3.829 3.829 4.008 -0.179 RESID 97 (R): C 178.320 178.320 178.759 -0.439 RESID 97 (R): CA 60.390 60.390 59.989 0.401 RESID 97 (R): CB 29.870 29.870 30.237 -0.367 RESID 97 (R): H 8.825 8.825 8.000 0.825 RESID 98 (N): N 115.680 115.680 118.377 -2.697 RESID 98 (N): HA 4.390 4.390 4.445 -0.055 RESID 98 (N): C 176.620 176.620 177.408 -0.788 RESID 98 (N): CA 56.050 56.050 56.256 -0.206 RESID 98 (N): CB 38.220 38.220 37.897 0.323 RESID 98 (N): H 8.508 8.508 8.468 0.040 RESID 99 (A): N 120.830 120.830 123.203 -2.373 RESID 99 (A): HA 4.020 4.020 3.982 0.038 RESID 99 (A): C 179.800 179.800 179.601 0.199 RESID 99 (A): CA 54.770 54.770 55.056 -0.286 RESID 99 (A): CB 18.110 18.110 18.555 -0.445 RESID 99 (A): H 7.447 7.447 7.407 0.040 RESID 100 (I): N 116.240 116.240 118.947 -2.707 RESID 100 (I): HA 3.203 3.203 3.554 -0.351 RESID 100 (I): C 178.050 178.050 177.640 0.410 RESID 100 (I): CA 64.550 64.550 64.942 -0.392 RESID 100 (I): CB 37.640 37.640 37.235 0.405 RESID 100 (I): H 7.339 7.339 7.430 -0.091 RESID 101 (Q): N 118.750 118.750 119.610 -0.860 RESID 101 (Q): HA 3.917 3.917 3.884 0.033 RESID 101 (Q): C 177.870 177.870 178.569 -0.699 RESID 101 (Q): CA 59.200 59.200 58.714 0.486 RESID 101 (Q): CB 28.860 28.860 28.496 0.364 RESID 101 (Q): H 8.359 8.359 8.219 0.140 RESID 102 (L): N 117.790 117.790 119.170 -1.380 RESID 102 (L): HA 3.951 3.951 4.015 -0.064 RESID 102 (L): C 179.550 179.550 179.578 -0.028 RESID 102 (L): CA 58.190 58.190 57.603 0.587 RESID 102 (L): CB 42.320 42.320 41.791 0.529 RESID 102 (L): H 8.119 8.119 8.385 -0.266 RESID 103 (Q): N 113.650 113.650 118.146 -4.496 RESID 103 (Q): HA 4.426 4.426 4.153 0.273 RESID 103 (Q): C 179.680 179.680 178.479 1.201 RESID 103 (Q): CA 56.550 56.550 57.922 -1.372 RESID 103 (Q): CB 27.480 27.480 28.546 -1.066 RESID 103 (Q): H 6.636 6.636 7.599 -0.963 RESID 104 (F): N 123.740 123.740 120.796 2.944 RESID 104 (F): HA 3.895 3.895 4.190 -0.295 RESID 104 (F): C 180.130 180.130 177.718 2.412 RESID 104 (F): CA 59.760 59.760 61.261 -1.501 RESID 104 (F): CB 36.620 36.620 39.012 -2.392 RESID 104 (F): H 9.161 9.161 8.768 0.393 RESID 105 (K): N 119.280 119.280 119.167 0.113 RESID 105 (K): HA 4.126 4.126 4.089 0.037 RESID 105 (K): C 177.290 177.290 177.987 -0.697 RESID 105 (K): CA 58.913 58.913 59.000 -0.087 RESID 105 (K): CB 31.920 31.920 32.351 -0.431 RESID 105 (K): H 8.519 8.519 8.128 0.391 RESID 106 (Q): N 114.530 114.530 115.220 -0.690 RESID 106 (Q): HA 4.415 4.415 4.226 0.189 RESID 106 (Q): C 175.450 175.450 176.832 -1.382 RESID 106 (Q): CA 54.850 54.850 56.728 -1.878 RESID 106 (Q): CB 30.010 30.010 29.638 0.372 RESID 106 (Q): H 6.934 6.934 7.453 -0.519 RESID 107 (G): N 106.800 106.800 104.757 2.043 RESID 107 (G): C 173.140 173.140 173.605 -0.465 RESID 107 (G): CA 44.930 44.930 44.244 0.686 RESID 107 (G): H 7.722 7.722 8.176 -0.454 RESID 108 (N): N 120.230 120.230 121.334 -1.104 RESID 108 (N): HA 4.827 4.827 4.770 0.057 RESID 108 (N): C 174.820 174.820 175.146 -0.326 RESID 108 (N): CA 50.520 50.520 50.200 0.320 RESID 108 (N): CB 37.090 37.090 36.977 0.113 RESID 108 (N): H 7.654 7.654 7.781 -0.127 RESID 109 (F): N 122.130 122.130 122.804 -0.674 RESID 109 (F): HA 4.038 4.038 3.588 0.450 RESID 109 (F): C 177.270 177.270 177.545 -0.275 RESID 109 (F): CA 60.670 60.670 61.196 -0.526 RESID 109 (F): CB 38.220 38.220 38.106 0.114 RESID 109 (F): H 7.231 7.231 6.870 0.361 RESID 110 (K): N 118.670 118.670 119.467 -0.797 RESID 110 (K): HA 3.610 3.610 3.799 -0.189 RESID 110 (K): C 177.680 177.680 178.539 -0.859 RESID 110 (K): CA 60.050 60.050 60.295 -0.245 RESID 110 (K): CB 29.680 29.680 31.547 -1.867 RESID 110 (K): H 8.727 8.727 8.587 0.140 RESID 111 (Q): N 117.980 117.980 118.686 -0.706 RESID 111 (Q): HA 3.491 3.491 4.021 -0.530 RESID 111 (Q): C 177.640 177.640 178.645 -1.005 RESID 111 (Q): CA 57.530 57.530 58.627 -1.097 RESID 111 (Q): CB 28.460 28.460 28.248 0.212 RESID 111 (Q): H 8.442 8.442 8.206 0.236 RESID 112 (G): N 103.740 103.740 107.837 -4.097 RESID 112 (G): C 173.970 173.970 176.326 -2.356 RESID 112 (G): CA 48.730 48.730 47.024 1.706 RESID 112 (G): H 8.196 8.196 8.241 -0.045 RESID 113 (L): N 119.640 119.640 122.856 -3.216 RESID 113 (L): HA 3.868 3.868 4.088 -0.220 RESID 113 (L): C 177.480 177.480 178.885 -1.405 RESID 113 (L): CA 58.150 58.150 57.635 0.515 RESID 113 (L): CB 41.920 41.920 42.127 -0.207 RESID 113 (L): H 7.614 7.614 8.156 -0.542 RESID 114 (V): N 118.510 118.510 120.902 -2.392 RESID 114 (V): HA 3.269 3.269 3.490 -0.221 RESID 114 (V): C 177.330 177.330 177.882 -0.552 RESID 114 (V): CA 67.787 67.787 67.513 0.274 RESID 114 (V): CB 31.600 31.600 31.607 -0.007 RESID 114 (V): H 8.284 8.284 8.572 -0.288 RESID 115 (D): N 119.440 119.440 118.788 0.652 RESID 115 (D): HA 4.261 4.261 4.409 -0.148 RESID 115 (D): C 179.840 179.840 178.656 1.184 RESID 115 (D): CA 56.950 56.950 57.464 -0.514 RESID 115 (D): CB 39.840 39.840 40.533 -0.694 RESID 115 (D): H 8.724 8.724 8.602 0.122 RESID 116 (G): N 107.280 107.280 107.998 -0.718 RESID 116 (G): C 174.130 174.130 176.327 -2.197 RESID 116 (G): CA 47.190 47.190 46.964 0.226 RESID 116 (G): H 8.370 8.370 7.850 0.520 RESID 117 (I): N 123.350 123.350 122.781 0.569 RESID 117 (I): HA 3.307 3.307 3.581 -0.274 RESID 117 (I): C 176.750 176.750 177.770 -1.020 RESID 117 (I): CA 66.168 66.168 65.473 0.695 RESID 117 (I): CB 37.760 37.760 37.867 -0.107 RESID 117 (I): H 8.573 8.573 8.302 0.271 RESID 118 (E): N 119.220 119.220 119.966 -0.746 RESID 118 (E): HA 4.003 4.003 3.936 0.067 RESID 118 (E): C 180.600 180.600 179.207 1.393 RESID 118 (E): CA 59.472 59.472 59.854 -0.382 RESID 118 (E): CB 29.310 29.310 29.155 0.155 RESID 118 (E): H 7.998 7.998 8.377 -0.379 RESID 119 (K): N 118.270 118.270 119.010 -0.740 RESID 119 (K): HA 3.897 3.897 4.032 -0.135 RESID 119 (K): C 179.040 179.040 179.025 0.015 RESID 119 (K): CA 58.090 58.090 59.384 -1.294 RESID 119 (K): CB 31.340 31.340 32.218 -0.877 RESID 119 (K): H 7.846 7.846 8.106 -0.260 RESID 120 (A): N 125.280 125.280 122.443 2.837 RESID 120 (A): HA 4.195 4.195 3.976 0.219 RESID 120 (A): C 180.230 180.230 179.381 0.849 RESID 120 (A): CA 55.040 55.040 55.081 -0.041 RESID 120 (A): CB 17.380 17.380 18.273 -0.893 RESID 120 (A): H 9.092 9.092 7.804 1.288 RESID 121 (G): N 104.130 104.130 106.875 -2.745 RESID 121 (G): C 174.930 174.930 176.435 -1.505 RESID 121 (G): CA 47.590 47.590 47.188 0.402 RESID 121 (G): H 8.606 8.606 8.522 0.084 RESID 122 (M): N 117.000 117.000 120.520 -3.520 RESID 122 (M): HA 4.183 4.183 4.117 0.066 RESID 122 (M): C 178.500 178.500 178.272 0.228 RESID 122 (M): CA 57.470 57.470 59.120 -1.649 RESID 122 (M): CB 32.200 32.200 32.684 -0.484 RESID 122 (M): H 7.284 7.284 8.327 -1.043 RESID 123 (A): N 124.060 124.060 121.121 2.939 RESID 123 (A): HA 4.076 4.076 4.393 -0.317 RESID 123 (A): C 180.880 180.880 180.458 0.422 RESID 123 (A): CA 54.760 54.760 54.536 0.224 RESID 123 (A): CB 17.590 17.590 18.733 -1.143 RESID 123 (A): H 8.308 8.308 7.624 0.684 RESID 124 (L): N 117.060 117.060 120.293 -3.233 RESID 124 (L): HA 4.270 4.270 4.285 -0.015 RESID 124 (L): C 179.170 179.170 178.892 0.278 RESID 124 (L): CA 57.840 57.840 57.675 0.165 RESID 124 (L): CB 42.920 42.920 41.882 1.038 RESID 124 (L): H 8.871 8.871 8.874 -0.003 RESID 125 (A): N 120.950 120.950 121.156 -0.206 RESID 125 (A): HA 3.956 3.956 4.415 -0.459 RESID 125 (A): C 177.740 177.740 179.077 -1.337 RESID 125 (A): CA 55.220 55.220 54.800 0.420 RESID 125 (A): CB 19.180 19.180 18.406 0.774 RESID 125 (A): H 7.829 7.829 8.399 -0.570 RESID 126 (K): N 113.320 113.320 117.947 -4.627 RESID 126 (K): HA 3.798 3.798 4.098 -0.300 RESID 126 (K): C 176.550 176.550 177.886 -1.336 RESID 126 (K): CA 58.490 58.490 58.626 -0.136 RESID 126 (K): CB 32.620 32.620 32.668 -0.048 RESID 126 (K): H 6.971 6.971 7.686 -0.715 RESID 127 (Y): N 113.850 113.850 116.180 -2.330 RESID 127 (Y): HA 4.067 4.067 4.291 -0.224 RESID 127 (Y): C 174.390 174.390 175.908 -1.518 RESID 127 (Y): CA 58.770 58.770 59.936 -1.166 RESID 127 (Y): CB 41.930 41.930 39.959 1.971 RESID 127 (Y): H 6.817 6.817 7.691 -0.874 RESID 128 (F): N 116.130 116.130 117.616 -1.486 RESID 128 (F): HA 4.907 4.907 5.034 -0.127 RESID 128 (F): C 172.450 172.450 173.691 -1.241 RESID 128 (F): CA 55.003 55.003 55.052 -0.049 RESID 128 (F): CB 38.550 38.550 40.479 -1.929 RESID 128 (F): H 8.688 8.688 8.578 0.110 RESID 129 (P): HA 4.680 4.680 4.641 0.039 RESID 129 (P): C 175.720 175.720 176.325 -0.605 RESID 129 (P): CA 63.382 63.382 62.587 0.796 RESID 129 (P): CB 31.810 31.810 32.431 -0.621 RESID 130 (W): N 123.170 123.170 125.721 -2.551 RESID 130 (W): HA 4.031 4.031 4.694 -0.663 RESID 130 (W): C 175.310 175.310 176.133 -0.823 RESID 130 (W): CA 59.510 59.510 57.766 1.744 RESID 130 (W): CB 29.300 29.300 30.553 -1.253 RESID 130 (W): H 7.910 7.910 8.486 -0.576 RESID 131 (K): N 127.060 127.060 121.986 5.074 RESID 131 (K): HA 4.260 4.260 4.314 -0.054 RESID 131 (K): C 174.450 174.450 174.914 -0.464 RESID 131 (K): CA 53.240 53.240 54.356 -1.117 RESID 131 (K): CB 35.250 35.250 34.956 0.294 RESID 131 (K): H 8.097 8.097 7.018 1.079 RESID 132 (K): N 116.250 116.250 120.320 -4.070 RESID 132 (K): HA 3.398 3.398 3.649 -0.251 RESID 132 (K): C 176.550 176.550 176.031 0.519 RESID 132 (K): CA 58.140 58.140 58.273 -0.133 RESID 132 (K): CB 31.880 31.880 32.406 -0.526 RESID 132 (K): H 7.761 7.761 8.322 -0.561 RESID 133 (D): N 116.600 116.600 118.180 -1.580 RESID 133 (D): HA 4.351 4.351 4.687 -0.336 RESID 133 (D): C 175.320 175.320 175.019 0.301 RESID 133 (D): CA 52.520 52.520 53.222 -0.702 RESID 133 (D): CB 38.720 38.720 39.870 -1.150 RESID 133 (D): H 7.633 7.633 7.758 -0.125 RESID 134 (D): N 119.140 119.140 119.541 -0.401 RESID 134 (D): HA 3.989 3.989 4.406 -0.417 RESID 134 (D): C 175.500 175.500 176.076 -0.576 RESID 134 (D): CA 56.410 56.410 55.233 1.177 RESID 134 (D): CB 42.740 42.740 41.556 1.184 RESID 134 (D): H 7.251 7.251 7.337 -0.086 RESID 135 (I): N 123.230 123.230 120.472 2.758 RESID 135 (I): HA 4.301 4.301 4.476 -0.175 RESID 135 (I): C 176.300 176.300 175.117 1.183 RESID 135 (I): CA 58.640 58.640 59.658 -1.018 RESID 135 (I): CB 40.800 40.800 39.158 1.642 RESID 135 (I): H 8.351 8.351 8.244 0.107 RESID 136 (D): N 131.670 131.670 128.703 2.967 RESID 136 (D): HA 5.640 5.640 4.756 0.884 RESID 136 (D): C 176.150 176.150 176.263 -0.113 RESID 136 (D): CA 52.560 52.560 54.316 -1.756 RESID 136 (D): CB 38.180 38.180 40.140 -1.960 RESID 136 (D): H 9.036 9.036 8.764 0.272 RESID 137 (E): N 125.270 125.270 122.279 2.991 RESID 137 (E): HA 3.735 3.735 4.302 -0.567 RESID 137 (E): C 176.110 176.110 176.029 0.081 RESID 137 (E): CA 59.490 59.490 57.725 1.765 RESID 137 (E): CB 32.880 32.880 30.188 2.692 RESID 137 (E): H 8.435 8.435 8.612 -0.177 RESID 138 (L): N 117.210 117.210 120.480 -3.270 RESID 138 (L): HA 4.960 4.960 4.707 0.253 RESID 138 (L): C 173.560 173.560 174.800 -1.240 RESID 138 (L): CA 50.310 50.310 51.959 -1.649 RESID 138 (L): CB 41.350 41.350 43.200 -1.850 RESID 138 (L): H 8.308 8.308 7.556 0.752 RESID 139 (P): HA 4.335 4.335 4.551 -0.216 RESID 139 (P): C 177.700 177.700 175.970 1.730 RESID 139 (P): CA 62.550 62.550 62.005 0.545 RESID 139 (P): CB 32.520 32.520 33.026 -0.506 RESID 140 (N): N 120.930 120.930 116.112 4.818 RESID 140 (N): HA 4.730 4.730 4.660 0.070 RESID 140 (N): C 174.460 174.460 174.914 -0.454 RESID 140 (N): CA 52.790 52.790 53.814 -1.024 RESID 140 (N): CB 38.520 38.520 39.199 -0.679 RESID 140 (N): H 9.213 9.213 8.606 0.607 RESID 141 (T): N 107.730 107.730 112.421 -4.691 RESID 141 (T): HA 3.853 3.853 4.419 -0.566 RESID 141 (T): C 176.410 176.410 174.635 1.775 RESID 141 (T): CA 61.560 61.560 61.386 0.174 RESID 141 (T): CB 69.450 69.450 70.172 -0.722 RESID 141 (T): H 7.003 7.003 7.425 -0.422 RESID 142 (I): N 129.530 129.530 121.477 8.053 RESID 142 (I): HA 3.976 3.976 4.161 -0.185 RESID 142 (I): C 176.020 176.020 176.168 -0.148 RESID 142 (I): CA 62.150 62.150 61.270 0.880 RESID 142 (I): CB 37.890 37.890 38.752 -0.862 RESID 142 (I): H 9.030 9.030 8.218 0.812 RESID 143 (S): N 124.630 124.630 122.003 2.627 RESID 143 (S): HA 4.481 4.481 4.755 -0.274 RESID 143 (S): C 172.920 172.920 172.141 0.779 RESID 143 (S): CA 57.120 57.120 56.979 0.141 RESID 143 (S): CB 60.710 60.710 65.285 -4.575 RESID 143 (S): H 8.709 8.709 8.380 0.329 RESID 144 (K): N 126.170 126.170 125.806 0.364 RESID 144 (K): HA 4.954 4.954 4.800 0.154 RESID 144 (K): C 175.910 175.910 175.965 -0.055 RESID 144 (K): CA 54.580 54.580 54.686 -0.106 RESID 144 (K): CB 35.170 35.170 34.537 0.633 RESID 144 (K): H 8.043 8.043 8.486 -0.443 N HA C CA CB H RESID 4 (I): 9.301 -1.137 2.746 2.304 -2.413 1.113 RESID 5 (E): 1.048 -0.562 0.195 0.926 -1.577 0.485 RESID 6 (E): 1.099 -0.011 -0.775 -2.337 0.764 -0.977 RESID 7 (F): 1.302 0.027 -0.102 0.260 0.433 0.248 RESID 8 (L): -1.236 0.042 0.988 0.164 -0.095 0.001 RESID 9 (T): 0.039 -0.271 -0.421 0.717 -0.032 0.630 RESID 10 (A): 0.124 -0.187 1.056 0.584 -0.704 0.111 RESID 11 (E): 0.223 -0.133 0.528 0.542 -0.486 0.401 RESID 12 (E): 1.659 -0.261 -0.838 0.083 1.108 -0.230 RESID 13 (E): -1.343 -0.377 -0.521 1.191 -0.356 -0.016 RESID 14 (K): -1.934 -0.109 -1.204 0.035 -0.155 0.075 RESID 15 (A): -2.495 0.009 0.910 -0.324 -0.428 -0.148 RESID 16 (I): 0.758 -0.191 -1.244 0.888 -0.742 0.107 RESID 17 (V): 0.695 -0.060 0.537 0.580 -0.357 -0.361 RESID 18 (D): 0.982 -0.143 0.541 0.482 -1.400 0.734 RESID 19 (A): 0.562 0.145 1.183 -0.010 -0.698 0.176 RESID 20 (I): 4.549 -0.305 -1.178 1.750 0.531 0.692 RESID 21 (R): 0.070 -0.217 0.845 -0.416 -0.883 0.800 RESID 22 (D): -0.508 -0.248 2.084 0.881 -0.702 0.277 RESID 23 (A): 3.652 0.152 1.632 0.654 -0.600 1.088 RESID 24 (E): -2.633 0.120 -1.632 -0.585 -1.493 0.307 RESID 25 (K): 0.624 -0.373 0.110 -0.785 0.229 -0.635 RESID 26 (N): -1.029 -0.030 0.196 -0.520 -1.305 -0.007 RESID 27 (T): -0.293 0.600 -1.741 -3.793 -0.225 -0.040 RESID 28 (S): -1.810 -0.157 2.500 0.794 0.892 -1.072 RESID 29 (G): 2.648 ----- -1.875 0.570 ----- 1.413 RESID 30 (E): -0.819 0.167 -0.714 -1.351 1.825 -1.194 RESID 31 (I): -2.859 0.483 0.229 -0.631 2.834 -0.118 RESID 32 (R): -5.942 0.178 -0.285 1.143 -0.298 -0.395 RESID 33 (V): -2.689 0.406 -0.292 -1.803 1.056 -0.237 RESID 34 (H): -0.912 0.264 -0.376 0.373 3.844 -0.538 RESID 35 (L): -2.951 -0.092 0.179 -1.325 -0.838 -0.378 RESID 36 (E): -6.458 0.005 -1.865 -0.489 -1.021 0.054 RESID 37 (K): 1.109 -0.309 -1.845 1.504 0.610 0.664 RESID 38 (T): -2.213 -0.137 -1.593 -1.151 -0.137 -0.245 RESID 39 (S): -0.762 -0.238 1.255 -0.384 -1.115 -0.376 RESID 40 (E): 0.939 -0.206 -0.147 0.685 -0.332 0.206 RESID 41 (I): -0.777 0.150 0.212 0.110 1.110 0.090 RESID 42 (D): 1.300 -0.366 0.288 1.585 1.256 -0.061 RESID 43 (V): -3.594 0.043 -1.245 0.292 -0.605 -0.474 RESID 44 (F): 1.884 -0.160 0.653 0.823 -0.658 0.129 RESID 45 (D): 0.218 0.175 0.162 -0.386 -2.417 -0.636 RESID 46 (R): -0.555 -0.107 -1.267 -1.983 -1.404 0.210 RESID 47 (A): -0.897 -0.811 -1.598 0.277 -0.432 -0.221 RESID 48 (M): -2.825 -0.985 0.129 -0.311 0.566 -0.284 RESID 49 (D): 1.009 0.017 -0.087 -0.588 -0.528 -0.423 RESID 50 (V): 2.180 -0.386 -1.202 0.775 -1.165 0.344 RESID 51 (F): -0.923 -0.389 -0.167 0.042 0.141 -0.022 RESID 52 (H): -2.835 -0.234 1.522 -0.005 -1.500 -0.763 RESID 53 (N): 6.841 -0.205 0.399 0.879 -0.259 0.661 RESID 54 (L): -0.782 -0.247 -0.325 -0.374 0.710 0.493 RESID 55 (K): -0.805 -0.090 0.840 -0.406 -2.664 0.413 RESID 56 (M): -2.202 -0.389 -2.399 -1.147 -3.198 0.112 RESID 57 (D): -3.605 -0.299 -1.366 -1.718 -1.144 0.484 RESID 58 (N): 0.120 0.315 -0.655 -0.685 0.539 -0.724 RESID 59 (T): -0.167 -0.084 1.256 -0.531 -0.968 -0.002 RESID 60 (K): 1.604 -0.233 2.007 0.600 -0.109 1.503 RESID 61 (L): -1.916 -0.043 -0.282 -1.108 -2.055 0.704 RESID 62 (Q): 1.617 -0.303 0.386 -0.076 -0.029 -0.206 RESID 63 (N): -0.547 -0.435 -1.610 -1.704 -3.095 0.300 RESID 64 (G): -2.084 ----- 0.003 -0.746 ----- 0.534 RESID 65 (V): -5.795 0.022 -1.470 -0.509 0.259 -0.306 RESID 66 (L): -0.893 -0.360 0.143 -1.418 1.259 -0.065 RESID 67 (I): -1.463 -0.243 -1.590 0.618 -0.288 -0.293 RESID 68 (Y): -0.902 -0.441 0.147 -0.528 1.064 -0.073 RESID 69 (V): -1.471 -0.311 -1.091 0.428 -1.528 0.033 RESID 70 (A): 0.858 -0.658 -0.272 -0.608 -2.563 -0.722 RESID 71 (V): 1.161 -0.926 1.565 1.631 0.453 0.063 RESID 72 (E): -2.004 -0.239 0.061 0.638 -0.490 0.889 RESID 73 (D): -1.835 -0.210 -0.700 0.154 0.090 -1.175 RESID 74 (K): -2.644 -0.541 -0.567 -0.266 -1.771 -0.187 RESID 75 (T): 2.138 -0.179 -0.857 1.232 -0.521 0.162 RESID 76 (F): -0.238 0.251 0.028 -0.996 0.945 0.072 RESID 77 (V): -0.513 -0.530 -1.290 -0.058 1.196 0.171 RESID 78 (I): 0.725 -0.615 -0.743 0.028 -1.576 -0.235 RESID 79 (Y): 2.200 -0.648 -1.060 0.370 -1.968 0.125 RESID 80 (G): 0.977 ----- -1.631 -0.293 ----- -0.056 RESID 81 (D): -6.407 0.030 -0.790 -1.154 -2.074 -0.835 RESID 82 (K): -2.048 -0.131 -2.150 -0.565 1.347 0.578 RESID 83 (G): -1.276 ----- 0.523 -0.512 ----- 0.373 RESID 84 (I): -4.782 -0.060 -0.427 -1.397 0.750 -0.561 RESID 85 (N): -0.340 -0.122 -0.217 -0.285 -0.672 -0.335 RESID 86 (D): -2.680 -0.147 -0.328 -0.242 -0.306 0.079 RESID 87 (V): -3.856 0.122 -0.353 -1.512 0.512 -0.371 RESID 88 (V): -1.574 -0.362 0.922 0.666 -0.726 -0.871 RESID 89 (S): -0.455 -0.182 0.995 0.642 -1.742 -0.562 RESID 90 (D): -1.665 -0.125 -1.515 -0.143 -0.020 -0.254 RESID 91 (D): -1.216 0.035 -0.513 -3.443 -0.208 -0.564 RESID 92 (F): 1.542 -0.567 0.464 1.294 0.997 -0.158 RESID 93 (W): -4.439 0.084 -1.548 -2.817 0.439 1.029 RESID 94 (D): 1.887 -0.137 0.582 1.104 -1.543 -0.701 RESID 95 (T): 0.419 -0.013 0.909 -0.501 -0.217 0.462 RESID 96 (T): 4.373 -0.183 -1.107 1.609 -0.243 0.688 RESID 97 (R): -1.363 -0.179 -0.439 0.401 -0.367 0.825 RESID 98 (N): -2.697 -0.055 -0.788 -0.206 0.323 0.040 RESID 99 (A): -2.373 0.038 0.199 -0.286 -0.445 0.040 RESID 100 (I): -2.707 -0.351 0.410 -0.392 0.405 -0.091 RESID 101 (Q): -0.860 0.033 -0.699 0.486 0.364 0.140 RESID 102 (L): -1.380 -0.064 -0.028 0.587 0.529 -0.266 RESID 103 (Q): -4.496 0.273 1.201 -1.372 -1.066 -0.963 RESID 104 (F): 2.944 -0.295 2.412 -1.501 -2.392 0.393 RESID 105 (K): 0.113 0.037 -0.697 -0.087 -0.431 0.391 RESID 106 (Q): -0.690 0.189 -1.382 -1.878 0.372 -0.519 RESID 107 (G): 2.043 ----- -0.465 0.686 ----- -0.454 RESID 108 (N): -1.104 0.057 -0.326 0.320 0.113 -0.127 RESID 109 (F): -0.674 0.450 -0.275 -0.526 0.114 0.361 RESID 110 (K): -0.797 -0.189 -0.859 -0.245 -1.867 0.140 RESID 111 (Q): -0.706 -0.530 -1.005 -1.097 0.212 0.236 RESID 112 (G): -4.097 ----- -2.356 1.706 ----- -0.045 RESID 113 (L): -3.216 -0.220 -1.405 0.515 -0.207 -0.542 RESID 114 (V): -2.392 -0.221 -0.552 0.274 -0.007 -0.288 RESID 115 (D): 0.652 -0.148 1.184 -0.514 -0.694 0.122 RESID 116 (G): -0.718 ----- -2.197 0.226 ----- 0.520 RESID 117 (I): 0.569 -0.274 -1.020 0.695 -0.107 0.271 RESID 118 (E): -0.746 0.067 1.393 -0.382 0.155 -0.379 RESID 119 (K): -0.740 -0.135 0.015 -1.294 -0.877 -0.260 RESID 120 (A): 2.837 0.219 0.849 -0.041 -0.893 1.288 RESID 121 (G): -2.745 ----- -1.505 0.402 ----- 0.084 RESID 122 (M): -3.520 0.066 0.228 -1.649 -0.484 -1.043 RESID 123 (A): 2.939 -0.317 0.422 0.224 -1.143 0.684 RESID 124 (L): -3.233 -0.015 0.278 0.165 1.038 -0.003 RESID 125 (A): -0.206 -0.459 -1.337 0.420 0.774 -0.570 RESID 126 (K): -4.627 -0.300 -1.336 -0.136 -0.048 -0.715 RESID 127 (Y): -2.330 -0.224 -1.518 -1.166 1.971 -0.874 RESID 128 (F): -1.486 -0.127 -1.241 -0.049 -1.929 0.110 RESID 129 (P): ----- 0.039 -0.605 0.796 -0.621 ----- RESID 130 (W): -2.551 -0.663 -0.823 1.744 -1.253 -0.576 RESID 131 (K): 5.074 -0.054 -0.464 -1.117 0.294 1.079 RESID 132 (K): -4.070 -0.251 0.519 -0.133 -0.526 -0.561 RESID 133 (D): -1.580 -0.336 0.301 -0.702 -1.150 -0.125 RESID 134 (D): -0.401 -0.417 -0.576 1.177 1.184 -0.086 RESID 135 (I): 2.758 -0.175 1.183 -1.018 1.642 0.107 RESID 136 (D): 2.967 0.884 -0.113 -1.756 -1.960 0.272 RESID 137 (E): 2.991 -0.567 0.081 1.765 2.692 -0.177 RESID 138 (L): -3.270 0.253 -1.240 -1.649 -1.850 0.752 RESID 139 (P): ----- -0.216 1.730 0.545 -0.506 ----- RESID 140 (N): 4.818 0.070 -0.454 -1.024 -0.679 0.607 RESID 141 (T): -4.691 -0.566 1.775 0.174 -0.722 -0.422 RESID 142 (I): 8.053 -0.185 -0.148 0.880 -0.862 0.812 RESID 143 (S): 2.627 -0.274 0.779 0.141 -4.575 0.329 RESID 144 (K): 0.364 0.154 -0.055 -0.106 0.633 -0.443 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 139 Average Difference: 0.519 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 150 Average Difference: 0.152 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 142 Average Difference: 0.204 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 142 Average Difference: 0.129 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 134 Average Difference: 0.344 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 139 Average Difference: -0.009 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.508 -0.191 RESID 3 (K): C 176.840 176.840 174.700 2.140 RESID 3 (K): CA 56.180 56.180 54.833 1.347 RESID 3 (K): CB 33.030 33.030 33.485 -0.455 RESID 4 (I): N 122.990 122.990 123.421 -0.431 RESID 4 (I): HA 3.919 3.919 4.277 -0.358 RESID 4 (I): C 176.120 176.120 175.399 0.721 RESID 4 (I): CA 61.530 61.530 61.690 -0.160 RESID 4 (I): CB 38.040 38.040 38.957 -0.917 RESID 4 (I): H 8.391 8.391 8.628 -0.237 RESID 5 (E): N 123.430 123.430 129.211 -5.781 RESID 5 (E): HA 4.116 4.116 4.166 -0.050 RESID 5 (E): C 175.830 175.830 175.462 0.368 RESID 5 (E): CA 56.900 56.900 55.338 1.562 RESID 5 (E): CB 29.350 29.350 29.891 -0.541 RESID 5 (E): H 8.508 8.508 8.691 -0.183 RESID 6 (E): N 119.490 119.490 122.787 -3.297 RESID 6 (E): HA 4.128 4.128 4.249 -0.121 RESID 6 (E): C 176.270 176.270 176.110 0.160 RESID 6 (E): CA 55.700 55.700 56.326 -0.626 RESID 6 (E): CB 30.190 30.190 28.084 2.106 RESID 6 (E): H 7.843 7.843 8.693 -0.850 RESID 7 (F): N 121.090 121.090 121.734 -0.644 RESID 7 (F): HA 4.284 4.284 4.280 0.004 RESID 7 (F): C 174.810 174.810 175.915 -1.105 RESID 7 (F): CA 59.660 59.660 60.476 -0.816 RESID 7 (F): CB 39.990 39.990 39.550 0.440 RESID 7 (F): H 8.092 8.092 7.930 0.162 RESID 8 (L): N 116.700 116.700 117.775 -1.075 RESID 8 (L): HA 4.792 4.792 4.857 -0.065 RESID 8 (L): C 176.940 176.940 176.317 0.623 RESID 8 (L): CA 52.730 52.730 52.522 0.208 RESID 8 (L): CB 45.650 45.650 45.489 0.161 RESID 8 (L): H 7.721 7.721 7.735 -0.014 RESID 9 (T): N 113.700 113.700 116.172 -2.472 RESID 9 (T): HA 4.397 4.397 4.223 0.174 RESID 9 (T): C 175.410 175.410 176.125 -0.715 RESID 9 (T): CA 60.650 60.650 62.738 -2.088 RESID 9 (T): CB 70.800 70.800 70.018 0.782 RESID 9 (T): H 9.224 9.224 8.730 0.494 RESID 10 (A): N 123.350 123.350 127.997 -4.647 RESID 10 (A): HA 4.036 4.036 3.961 0.075 RESID 10 (A): C 181.050 181.050 179.691 1.359 RESID 10 (A): CA 55.500 55.500 55.300 0.200 RESID 10 (A): CB 17.914 17.914 18.540 -0.626 RESID 10 (A): H 8.881 8.881 8.942 -0.061 RESID 11 (E): N 117.680 117.680 118.037 -0.357 RESID 11 (E): HA 3.949 3.949 4.073 -0.124 RESID 11 (E): C 179.500 179.500 178.863 0.637 RESID 11 (E): CA 59.490 59.490 59.345 0.145 RESID 11 (E): CB 29.120 29.120 29.397 -0.277 RESID 11 (E): H 8.460 8.460 8.846 -0.386 RESID 12 (E): N 121.860 121.860 119.553 2.307 RESID 12 (E): HA 3.818 3.818 4.030 -0.212 RESID 12 (E): C 178.130 178.130 179.089 -0.959 RESID 12 (E): CA 59.210 59.210 59.335 -0.125 RESID 12 (E): CB 30.800 30.800 29.581 1.219 RESID 12 (E): H 7.698 7.698 7.936 -0.238 RESID 13 (E): N 118.170 118.170 119.607 -1.437 RESID 13 (E): HA 3.640 3.640 4.009 -0.369 RESID 13 (E): C 178.070 178.070 178.895 -0.825 RESID 13 (E): CA 60.539 60.539 59.431 1.107 RESID 13 (E): CB 29.130 29.130 29.416 -0.286 RESID 13 (E): H 8.493 8.493 7.887 0.606 RESID 14 (K): N 117.980 117.980 119.725 -1.745 RESID 14 (K): HA 3.887 3.887 3.994 -0.107 RESID 14 (K): C 177.420 177.420 178.970 -1.550 RESID 14 (K): CA 59.350 59.350 59.451 -0.101 RESID 14 (K): CB 32.200 32.200 32.220 -0.020 RESID 14 (K): H 7.650 7.650 7.477 0.173 RESID 15 (A): N 119.210 119.210 121.532 -2.322 RESID 15 (A): HA 4.098 4.098 4.152 -0.054 RESID 15 (A): C 180.550 180.550 179.855 0.695 RESID 15 (A): CA 54.600 54.600 54.823 -0.223 RESID 15 (A): CB 17.790 17.790 18.316 -0.526 RESID 15 (A): H 7.362 7.362 7.887 -0.525 RESID 16 (I): N 119.990 119.990 119.358 0.632 RESID 16 (I): HA 3.493 3.493 3.787 -0.294 RESID 16 (I): C 176.510 176.510 177.370 -0.860 RESID 16 (I): CA 65.072 65.072 63.935 1.137 RESID 16 (I): CB 37.580 37.580 38.432 -0.852 RESID 16 (I): H 7.592 7.592 7.608 -0.016 RESID 17 (V): N 121.520 121.520 121.719 -0.199 RESID 17 (V): HA 3.504 3.504 3.506 -0.002 RESID 17 (V): C 178.620 178.620 177.850 0.770 RESID 17 (V): CA 67.324 67.324 66.990 0.334 RESID 17 (V): CB 31.350 31.350 31.515 -0.164 RESID 17 (V): H 8.155 8.155 8.448 -0.293 RESID 18 (D): N 120.000 120.000 118.617 1.383 RESID 18 (D): HA 4.223 4.223 4.300 -0.077 RESID 18 (D): C 177.980 177.980 177.516 0.464 RESID 18 (D): CA 57.050 57.050 57.281 -0.231 RESID 18 (D): CB 39.410 39.410 40.991 -1.581 RESID 18 (D): H 8.605 8.605 8.289 0.316 RESID 19 (A): N 122.620 122.620 121.827 0.793 RESID 19 (A): HA 4.194 4.194 4.078 0.116 RESID 19 (A): C 180.720 180.720 179.738 0.982 RESID 19 (A): CA 54.970 54.970 54.815 0.155 RESID 19 (A): CB 17.850 17.850 18.584 -0.734 RESID 19 (A): H 7.702 7.702 7.354 0.348 RESID 20 (I): N 122.620 122.620 118.432 4.188 RESID 20 (I): HA 3.309 3.309 3.574 -0.265 RESID 20 (I): C 176.740 176.740 178.041 -1.301 RESID 20 (I): CA 66.830 66.830 65.150 1.680 RESID 20 (I): CB 38.140 38.140 37.590 0.550 RESID 20 (I): H 8.234 8.234 7.524 0.710 RESID 21 (R): N 119.660 119.660 119.457 0.203 RESID 21 (R): HA 3.899 3.899 4.123 -0.224 RESID 21 (R): C 179.540 179.540 178.133 1.407 RESID 21 (R): CA 58.990 58.990 58.956 0.034 RESID 21 (R): CB 29.020 29.020 29.982 -0.962 RESID 21 (R): H 8.212 8.212 7.886 0.326 RESID 22 (D): N 118.640 118.640 117.664 0.976 RESID 22 (D): HA 4.239 4.239 4.594 -0.355 RESID 22 (D): C 179.190 179.190 177.525 1.665 RESID 22 (D): CA 57.270 57.270 56.229 1.041 RESID 22 (D): CB 39.770 39.770 40.426 -0.656 RESID 22 (D): H 8.137 8.137 7.855 0.282 RESID 23 (A): N 126.120 126.120 124.239 1.881 RESID 23 (A): HA 4.207 4.207 4.005 0.202 RESID 23 (A): C 181.060 181.060 179.298 1.762 RESID 23 (A): CA 55.430 55.430 54.950 0.480 RESID 23 (A): CB 18.690 18.690 18.392 0.298 RESID 23 (A): H 8.500 8.500 7.776 0.724 RESID 24 (E): N 115.460 115.460 116.216 -0.756 RESID 24 (E): HA 4.213 4.213 4.108 0.105 RESID 24 (E): C 176.390 176.390 177.194 -0.804 RESID 24 (E): CA 58.180 58.180 58.613 -0.433 RESID 24 (E): CB 28.200 28.200 29.620 -1.420 RESID 24 (E): H 8.451 8.451 7.945 0.506 RESID 25 (K): N 115.790 115.790 114.711 1.079 RESID 25 (K): HA 3.739 3.739 4.183 -0.444 RESID 25 (K): C 176.020 176.020 175.600 0.420 RESID 25 (K): CA 56.220 56.220 54.984 1.236 RESID 25 (K): CB 32.070 32.070 31.656 0.414 RESID 25 (K): H 7.083 7.083 7.326 -0.243 RESID 26 (N): N 115.060 115.060 117.023 -1.963 RESID 26 (N): HA 4.749 4.749 4.824 -0.075 RESID 26 (N): C 174.280 174.280 174.198 0.082 RESID 26 (N): CA 53.050 53.050 53.963 -0.913 RESID 26 (N): CB 40.410 40.410 41.895 -1.485 RESID 26 (N): H 7.931 7.931 8.230 -0.299 RESID 27 (T): N 113.430 113.430 113.589 -0.159 RESID 27 (T): HA 5.507 5.507 5.056 0.451 RESID 27 (T): C 170.850 170.850 173.338 -2.488 RESID 27 (T): CA 57.130 57.130 60.141 -3.011 RESID 27 (T): CB 70.200 70.200 70.486 -0.286 RESID 27 (T): H 7.619 7.619 7.810 -0.191 RESID 28 (S): N 119.450 119.450 120.976 -1.526 RESID 28 (S): HA 4.773 4.773 4.773 -0.000 RESID 28 (S): C 176.330 176.330 175.265 1.065 RESID 28 (S): CA 58.913 58.913 58.825 0.088 RESID 28 (S): CB 64.360 64.360 63.117 1.243 RESID 28 (S): H 7.706 7.706 8.918 -1.212 RESID 29 (G): N 111.350 111.350 108.874 2.476 RESID 29 (G): C 171.210 171.210 173.071 -1.861 RESID 29 (G): CA 44.643 44.643 44.661 -0.018 RESID 29 (G): H 9.011 9.011 7.557 1.454 RESID 30 (E): N 120.620 120.620 118.267 2.353 RESID 30 (E): HA 4.867 4.867 4.655 0.212 RESID 30 (E): C 174.500 174.500 174.330 0.170 RESID 30 (E): CA 54.320 54.320 56.245 -1.925 RESID 30 (E): CB 34.030 34.030 32.804 1.226 RESID 30 (E): H 6.897 6.897 7.947 -1.050 RESID 31 (I): N 121.650 121.650 125.817 -4.167 RESID 31 (I): HA 5.171 5.171 4.798 0.373 RESID 31 (I): C 175.550 175.550 174.890 0.660 RESID 31 (I): CA 59.740 59.740 60.261 -0.521 RESID 31 (I): CB 42.520 42.520 39.669 2.851 RESID 31 (I): H 8.546 8.546 8.622 -0.076 RESID 32 (R): N 121.690 121.690 127.788 -6.098 RESID 32 (R): HA 4.951 4.951 4.799 0.152 RESID 32 (R): C 173.740 173.740 174.102 -0.362 RESID 32 (R): CA 55.220 55.220 53.706 1.514 RESID 32 (R): CB 34.720 34.720 34.926 -0.206 RESID 32 (R): H 8.751 8.751 9.174 -0.423 RESID 33 (V): N 120.770 120.770 122.892 -2.122 RESID 33 (V): HA 4.972 4.972 4.657 0.315 RESID 33 (V): C 173.790 173.790 173.970 -0.180 RESID 33 (V): CA 59.700 59.700 61.200 -1.500 RESID 33 (V): CB 34.820 34.820 34.574 0.246 RESID 33 (V): H 8.617 8.617 8.625 -0.008 RESID 34 (H): N 125.000 125.000 126.983 -1.983 RESID 34 (H): HA 5.743 5.743 5.132 0.611 RESID 34 (H): C 172.790 172.790 172.953 -0.163 RESID 34 (H): CA 54.370 54.370 53.828 0.542 RESID 34 (H): CB 36.840 36.840 32.616 4.224 RESID 34 (H): H 8.552 8.552 8.989 -0.437 RESID 35 (L): N 124.400 124.400 128.333 -3.933 RESID 35 (L): HA 4.800 4.800 4.817 -0.017 RESID 35 (L): C 174.490 174.490 174.159 0.331 RESID 35 (L): CA 52.190 52.190 53.906 -1.716 RESID 35 (L): CB 44.880 44.880 44.999 -0.119 RESID 35 (L): H 8.006 8.006 8.257 -0.251 RESID 36 (E): N 116.112 116.112 123.468 -7.356 RESID 36 (E): HA 4.573 4.573 4.549 0.024 RESID 36 (E): C 174.350 174.350 175.662 -1.312 RESID 36 (E): CA 54.130 54.130 55.047 -0.917 RESID 36 (E): CB 31.960 31.960 33.408 -1.448 RESID 36 (E): H 8.235 8.235 8.461 -0.226 RESID 37 (K): N 121.210 121.210 122.155 -0.945 RESID 37 (K): HA 3.731 3.731 4.123 -0.392 RESID 37 (K): C 175.200 175.200 176.037 -0.837 RESID 37 (K): CA 61.410 61.410 59.862 1.548 RESID 37 (K): CB 33.090 33.090 33.475 -0.385 RESID 37 (K): H 9.055 9.055 8.920 0.135 RESID 38 (T): N 107.310 107.310 109.833 -2.523 RESID 38 (T): HA 4.448 4.448 4.560 -0.112 RESID 38 (T): C 171.420 171.420 172.591 -1.171 RESID 38 (T): CA 59.530 59.530 61.231 -1.702 RESID 38 (T): CB 69.570 69.570 69.441 0.129 RESID 38 (T): H 7.480 7.480 7.823 -0.343 RESID 39 (S): N 116.050 116.050 120.792 -4.742 RESID 39 (S): HA 4.641 4.641 4.883 -0.242 RESID 39 (S): C 175.590 175.590 174.472 1.118 RESID 39 (S): CA 57.340 57.340 57.091 0.249 RESID 39 (S): CB 64.560 64.560 65.161 -0.601 RESID 39 (S): H 8.177 8.177 8.567 -0.390 RESID 40 (E): N 124.630 124.630 122.895 1.735 RESID 40 (E): HA 4.118 4.118 4.295 -0.177 RESID 40 (E): C 176.520 176.520 177.073 -0.553 RESID 40 (E): CA 58.100 58.100 57.435 0.665 RESID 40 (E): CB 29.950 29.950 30.123 -0.173 RESID 40 (E): H 8.905 8.905 8.635 0.270 RESID 41 (I): N 113.290 113.290 113.264 0.026 RESID 41 (I): HA 4.460 4.460 4.408 0.052 RESID 41 (I): C 175.350 175.350 174.930 0.420 RESID 41 (I): CA 59.490 59.490 59.102 0.388 RESID 41 (I): CB 40.150 40.150 40.007 0.143 RESID 41 (I): H 7.446 7.446 7.410 0.036 RESID 42 (D): N 122.230 122.230 121.428 0.802 RESID 42 (D): HA 4.280 4.280 4.655 -0.375 RESID 42 (D): C 177.430 177.430 177.501 -0.071 RESID 42 (D): CA 55.360 55.360 54.694 0.666 RESID 42 (D): CB 42.690 42.690 41.121 1.569 RESID 42 (D): H 8.271 8.271 8.544 -0.273 RESID 43 (V): N 122.150 122.150 122.764 -0.614 RESID 43 (V): HA 3.569 3.569 3.500 0.069 RESID 43 (V): C 175.780 175.780 176.867 -1.087 RESID 43 (V): CA 65.420 65.420 65.606 -0.186 RESID 43 (V): CB 31.300 31.300 31.926 -0.626 RESID 43 (V): H 8.160 8.160 8.513 -0.353 RESID 44 (F): N 121.770 121.770 119.871 1.899 RESID 44 (F): HA 3.892 3.892 3.959 -0.067 RESID 44 (F): C 177.140 177.140 176.465 0.675 RESID 44 (F): CA 62.190 62.190 61.229 0.961 RESID 44 (F): CB 38.350 38.350 38.446 -0.096 RESID 44 (F): H 8.101 8.101 7.964 0.137 RESID 45 (D): N 119.540 119.540 118.508 1.032 RESID 45 (D): HA 4.106 4.106 3.951 0.155 RESID 45 (D): C 178.380 178.380 178.127 0.253 RESID 45 (D): CA 57.010 57.010 57.261 -0.251 RESID 45 (D): CB 37.900 37.900 40.446 -2.546 RESID 45 (D): H 7.317 7.317 8.321 -1.004 RESID 46 (R): N 119.920 119.920 119.729 0.191 RESID 46 (R): HA 3.733 3.733 3.786 -0.053 RESID 46 (R): C 176.750 176.750 178.024 -1.274 RESID 46 (R): CA 57.136 57.136 59.244 -2.108 RESID 46 (R): CB 28.590 28.590 30.042 -1.452 RESID 46 (R): H 8.246 8.246 8.019 0.227 RESID 47 (A): N 120.910 120.910 121.422 -0.512 RESID 47 (A): HA 3.048 3.048 3.693 -0.645 RESID 47 (A): C 177.810 177.810 178.878 -1.068 RESID 47 (A): CA 55.010 55.010 54.752 0.258 RESID 47 (A): CB 17.400 17.400 18.109 -0.709 RESID 47 (A): H 7.803 7.803 7.936 -0.133 RESID 48 (M): N 115.800 115.800 118.997 -3.197 RESID 48 (M): HA 2.568 2.568 3.717 -1.149 RESID 48 (M): C 177.790 177.790 177.590 0.200 RESID 48 (M): CA 58.910 58.910 59.159 -0.249 RESID 48 (M): CB 32.750 32.750 32.086 0.664 RESID 48 (M): H 7.148 7.148 7.482 -0.334 RESID 49 (D): N 121.130 121.130 119.804 1.326 RESID 49 (D): HA 4.326 4.326 4.241 0.085 RESID 49 (D): C 178.960 178.960 178.652 0.308 RESID 49 (D): CA 57.330 57.330 57.739 -0.409 RESID 49 (D): CB 40.180 40.180 40.829 -0.649 RESID 49 (D): H 7.656 7.656 8.041 -0.385 RESID 50 (V): N 122.030 122.030 119.670 2.360 RESID 50 (V): HA 3.150 3.150 3.574 -0.424 RESID 50 (V): C 176.610 176.610 177.920 -1.310 RESID 50 (V): CA 66.980 66.980 66.223 0.757 RESID 50 (V): CB 30.450 30.450 31.698 -1.248 RESID 50 (V): H 8.506 8.506 8.193 0.313 RESID 51 (F): N 120.010 120.010 120.539 -0.529 RESID 51 (F): HA 3.701 3.701 4.168 -0.467 RESID 51 (F): C 176.990 176.990 177.089 -0.099 RESID 51 (F): CA 61.610 61.610 61.444 0.166 RESID 51 (F): CB 39.350 39.350 39.272 0.078 RESID 51 (F): H 8.236 8.236 8.006 0.230 RESID 52 (H): N 114.400 114.400 117.307 -2.907 RESID 52 (H): HA 4.322 4.322 4.194 0.128 RESID 52 (H): C 179.389 179.389 177.936 1.453 RESID 52 (H): CA 59.670 59.670 59.815 -0.145 RESID 52 (H): CB 28.380 28.380 29.983 -1.603 RESID 52 (H): H 7.595 7.595 8.470 -0.875 RESID 53 (N): N 125.300 125.300 117.020 8.280 RESID 53 (N): HA 4.346 4.346 4.633 -0.287 RESID 53 (N): C 177.560 177.560 176.629 0.931 RESID 53 (N): CA 56.260 56.260 54.778 1.482 RESID 53 (N): CB 38.020 38.020 38.493 -0.473 RESID 53 (N): H 9.216 9.216 8.429 0.787 RESID 54 (L): N 117.070 117.070 117.882 -0.812 RESID 54 (L): HA 4.114 4.114 4.303 -0.189 RESID 54 (L): C 175.780 175.780 176.243 -0.463 RESID 54 (L): CA 54.400 54.400 54.991 -0.591 RESID 54 (L): CB 42.810 42.810 42.317 0.493 RESID 54 (L): H 8.270 8.270 7.704 0.566 RESID 55 (K): N 116.580 116.580 115.160 1.420 RESID 55 (K): HA 3.954 3.954 3.736 0.218 RESID 55 (K): C 177.650 177.650 177.161 0.489 RESID 55 (K): CA 56.630 56.630 57.087 -0.457 RESID 55 (K): CB 28.110 28.110 29.691 -1.581 RESID 55 (K): H 7.953 7.953 7.412 0.541 RESID 56 (M): N 114.460 114.460 116.996 -2.536 RESID 56 (M): HA 3.624 3.624 3.953 -0.329 RESID 56 (M): C 174.010 174.010 176.809 -2.799 RESID 56 (M): CA 56.800 56.800 59.167 -2.367 RESID 56 (M): CB 28.620 28.620 31.868 -3.248 RESID 56 (M): H 7.496 7.496 7.263 0.233 RESID 57 (D): N 113.610 113.610 119.227 -5.617 RESID 57 (D): HA 4.490 4.490 4.516 -0.026 RESID 57 (D): C 176.060 176.060 177.781 -1.721 RESID 57 (D): CA 53.030 53.030 55.871 -2.841 RESID 57 (D): CB 38.940 38.940 39.782 -0.842 RESID 57 (D): H 8.921 8.921 8.174 0.747 RESID 58 (N): N 119.880 119.880 118.377 1.503 RESID 58 (N): HA 4.885 4.885 4.679 0.206 RESID 58 (N): C 174.060 174.060 174.382 -0.322 RESID 58 (N): CA 52.190 52.190 53.048 -0.858 RESID 58 (N): CB 37.230 37.230 37.172 0.058 RESID 58 (N): H 7.070 7.070 7.646 -0.576 RESID 59 (T): N 108.570 108.570 115.277 -6.707 RESID 59 (T): HA 4.449 4.449 4.514 -0.065 RESID 59 (T): C 175.810 175.810 174.701 1.109 RESID 59 (T): CA 59.600 59.600 61.016 -1.416 RESID 59 (T): CB 70.900 70.900 70.912 -0.012 RESID 59 (T): H 7.636 7.636 7.839 -0.203 RESID 60 (K): N 126.400 126.400 129.398 -2.998 RESID 60 (K): HA 3.923 3.923 4.069 -0.146 RESID 60 (K): C 179.030 179.030 176.687 2.343 RESID 60 (K): CA 59.600 59.600 59.090 0.510 RESID 60 (K): CB 32.480 32.480 32.401 0.078 RESID 60 (K): H 10.322 10.322 9.057 1.265 RESID 61 (L): N 114.780 114.780 117.219 -2.439 RESID 61 (L): HA 4.430 4.430 4.526 -0.096 RESID 61 (L): C 175.660 175.660 175.796 -0.136 RESID 61 (L): CA 52.830 52.830 54.060 -1.230 RESID 61 (L): CB 40.470 40.470 42.024 -1.554 RESID 61 (L): H 8.555 8.555 7.821 0.734 RESID 62 (Q): N 116.490 116.490 115.313 1.177 RESID 62 (Q): HA 3.715 3.715 3.991 -0.276 RESID 62 (Q): C 175.060 175.060 174.821 0.239 RESID 62 (Q): CA 56.440 56.440 56.711 -0.271 RESID 62 (Q): CB 26.480 26.480 26.648 -0.168 RESID 62 (Q): H 7.526 7.526 7.872 -0.346 RESID 63 (N): N 114.760 114.760 114.843 -0.083 RESID 63 (N): HA 4.352 4.352 4.721 -0.369 RESID 63 (N): C 173.790 173.790 174.914 -1.124 RESID 63 (N): CA 50.680 50.680 52.592 -1.912 RESID 63 (N): CB 35.110 35.110 38.357 -3.247 RESID 63 (N): H 8.243 8.243 8.239 0.004 RESID 64 (G): N 105.820 105.820 107.673 -1.853 RESID 64 (G): C 172.650 172.650 172.821 -0.171 RESID 64 (G): CA 44.136 44.136 44.757 -0.621 RESID 64 (G): H 8.618 8.618 7.776 0.842 RESID 65 (V): N 120.490 120.490 126.018 -5.528 RESID 65 (V): HA 4.814 4.814 4.239 0.575 RESID 65 (V): C 172.610 172.610 174.033 -1.423 RESID 65 (V): CA 60.890 60.890 61.499 -0.609 RESID 65 (V): CB 35.570 35.570 34.313 1.257 RESID 65 (V): H 9.053 9.053 9.257 -0.204 RESID 66 (L): N 127.740 127.740 128.812 -1.072 RESID 66 (L): HA 5.097 5.097 5.381 -0.284 RESID 66 (L): C 175.120 175.120 174.910 0.210 RESID 66 (L): CA 51.870 51.870 53.310 -1.440 RESID 66 (L): CB 47.520 47.520 46.151 1.369 RESID 66 (L): H 9.245 9.245 8.810 0.435 RESID 67 (I): N 126.030 126.030 127.879 -1.849 RESID 67 (I): HA 4.484 4.484 4.508 -0.024 RESID 67 (I): C 173.290 173.290 174.830 -1.540 RESID 67 (I): CA 61.090 61.090 60.720 0.370 RESID 67 (I): CB 37.480 37.480 37.762 -0.282 RESID 67 (I): H 8.974 8.974 9.108 -0.134 RESID 68 (Y): N 129.400 129.400 130.115 -0.715 RESID 68 (Y): HA 4.887 4.887 5.173 -0.286 RESID 68 (Y): C 174.140 174.140 174.036 0.104 RESID 68 (Y): CA 56.990 56.990 57.476 -0.486 RESID 68 (Y): CB 40.790 40.790 39.749 1.041 RESID 68 (Y): H 8.999 8.999 8.729 0.270 RESID 69 (V): N 126.790 126.790 128.200 -1.410 RESID 69 (V): HA 4.401 4.401 4.638 -0.237 RESID 69 (V): C 172.350 172.350 173.608 -1.258 RESID 69 (V): CA 60.810 60.810 60.662 0.148 RESID 69 (V): CB 34.360 34.360 35.495 -1.135 RESID 69 (V): H 8.378 8.378 8.812 -0.434 RESID 70 (A): N 129.770 129.770 129.838 -0.068 RESID 70 (A): HA 4.592 4.592 5.246 -0.654 RESID 70 (A): C 177.620 177.620 178.039 -0.419 RESID 70 (A): CA 49.210 49.210 49.902 -0.692 RESID 70 (A): CB 17.470 17.470 19.185 -1.715 RESID 70 (A): H 8.078 8.078 8.939 -0.861 RESID 71 (V): N 120.880 120.880 119.774 1.106 RESID 71 (V): HA 2.847 2.847 3.605 -0.758 RESID 71 (V): C 178.310 178.310 176.776 1.534 RESID 71 (V): CA 66.030 66.030 64.540 1.490 RESID 71 (V): CB 32.110 32.110 31.293 0.817 RESID 71 (V): H 8.597 8.597 8.502 0.095 RESID 72 (E): N 119.350 119.350 121.230 -1.880 RESID 72 (E): HA 3.955 3.955 4.295 -0.340 RESID 72 (E): C 177.650 177.650 177.636 0.014 RESID 72 (E): CA 59.260 59.260 58.553 0.707 RESID 72 (E): CB 28.940 28.940 29.963 -1.023 RESID 72 (E): H 9.107 9.107 8.032 1.075 RESID 73 (D): N 115.250 115.250 117.344 -2.094 RESID 73 (D): HA 4.544 4.544 4.730 -0.186 RESID 73 (D): C 175.460 175.460 175.791 -0.331 RESID 73 (D): CA 54.030 54.030 54.121 -0.091 RESID 73 (D): CB 41.350 41.350 41.656 -0.306 RESID 73 (D): H 7.039 7.039 7.552 -0.513 RESID 74 (K): N 115.850 115.850 117.859 -2.009 RESID 74 (K): HA 3.502 3.502 3.852 -0.350 RESID 74 (K): C 174.920 174.920 175.700 -0.780 RESID 74 (K): CA 57.180 57.180 57.555 -0.375 RESID 74 (K): CB 29.100 29.100 31.101 -2.001 RESID 74 (K): H 8.012 8.012 8.242 -0.230 RESID 75 (T): N 111.710 111.710 108.823 2.887 RESID 75 (T): HA 4.725 4.725 4.903 -0.178 RESID 75 (T): C 172.150 172.150 172.844 -0.694 RESID 75 (T): CA 60.740 60.740 60.094 0.646 RESID 75 (T): CB 70.900 70.900 71.392 -0.492 RESID 75 (T): H 7.763 7.763 7.660 0.103 RESID 76 (F): N 117.220 117.220 116.852 0.368 RESID 76 (F): HA 5.968 5.968 5.668 0.300 RESID 76 (F): C 173.250 173.250 173.383 -0.133 RESID 76 (F): CA 54.920 54.920 56.028 -1.108 RESID 76 (F): CB 42.780 42.780 41.765 1.015 RESID 76 (F): H 7.992 7.992 8.102 -0.110 RESID 77 (V): N 120.030 120.030 120.932 -0.902 RESID 77 (V): HA 4.015 4.015 4.516 -0.501 RESID 77 (V): C 173.310 173.310 174.332 -1.022 RESID 77 (V): CA 60.840 60.840 61.034 -0.194 RESID 77 (V): CB 37.410 37.410 35.927 1.483 RESID 77 (V): H 9.447 9.447 9.296 0.151 RESID 78 (I): N 125.240 125.240 123.397 1.843 RESID 78 (I): HA 4.433 4.433 5.015 -0.582 RESID 78 (I): C 174.090 174.090 175.104 -1.014 RESID 78 (I): CA 60.081 60.081 60.227 -0.146 RESID 78 (I): CB 38.340 38.340 39.883 -1.544 RESID 78 (I): H 8.155 8.155 8.310 -0.155 RESID 79 (Y): N 130.130 130.130 128.440 1.690 RESID 79 (Y): HA 4.422 4.422 4.760 -0.338 RESID 79 (Y): C 172.740 172.740 173.651 -0.911 RESID 79 (Y): CA 57.390 57.390 57.501 -0.111 RESID 79 (Y): CB 40.820 40.820 42.525 -1.705 RESID 79 (Y): H 9.328 9.328 9.167 0.161 RESID 80 (G): N 114.140 114.140 113.200 0.940 RESID 80 (G): C 171.090 171.090 172.715 -1.625 RESID 80 (G): CA 42.860 42.860 43.194 -0.334 RESID 80 (G): H 7.837 7.837 7.832 0.005 RESID 81 (D): N 115.660 115.660 119.898 -4.238 RESID 81 (D): HA 4.248 4.248 4.656 -0.408 RESID 81 (D): C 176.980 176.980 178.297 -1.317 RESID 81 (D): CA 51.950 51.950 53.668 -1.718 RESID 81 (D): CB 41.260 41.260 43.092 -1.832 RESID 81 (D): H 7.633 7.633 8.526 -0.893 RESID 82 (K): N 120.470 120.470 122.843 -2.373 RESID 82 (K): HA 3.764 3.764 3.980 -0.216 RESID 82 (K): C 176.350 176.350 178.537 -2.187 RESID 82 (K): CA 59.290 59.290 59.467 -0.177 RESID 82 (K): CB 33.720 33.720 32.459 1.261 RESID 82 (K): H 9.212 9.212 8.596 0.616 RESID 83 (G): N 105.260 105.260 106.748 -1.488 RESID 83 (G): C 176.540 176.540 175.473 1.067 RESID 83 (G): CA 46.260 46.260 46.737 -0.477 RESID 83 (G): H 8.367 8.367 7.929 0.438 RESID 84 (I): N 117.510 117.510 121.361 -3.851 RESID 84 (I): HA 3.644 3.644 3.837 -0.193 RESID 84 (I): C 177.010 177.010 177.473 -0.463 RESID 84 (I): CA 63.636 63.636 64.789 -1.153 RESID 84 (I): CB 38.820 38.820 38.193 0.627 RESID 84 (I): H 7.040 7.040 7.757 -0.717 RESID 85 (N): N 117.400 117.400 117.384 0.016 RESID 85 (N): HA 4.115 4.115 4.519 -0.404 RESID 85 (N): C 176.600 176.600 176.746 -0.146 RESID 85 (N): CA 55.840 55.840 55.477 0.363 RESID 85 (N): CB 37.720 37.720 37.886 -0.166 RESID 85 (N): H 7.351 7.351 7.777 -0.426 RESID 86 (D): N 115.890 115.890 117.975 -2.085 RESID 86 (D): HA 4.391 4.391 4.694 -0.303 RESID 86 (D): C 177.240 177.240 176.969 0.271 RESID 86 (D): CA 56.260 56.260 55.912 0.348 RESID 86 (D): CB 41.200 41.200 41.149 0.051 RESID 86 (D): H 8.377 8.377 8.331 0.046 RESID 87 (V): N 109.640 109.640 117.933 -8.293 RESID 87 (V): HA 4.473 4.473 4.206 0.267 RESID 87 (V): C 175.780 175.780 174.970 0.810 RESID 87 (V): CA 61.320 61.320 62.696 -1.376 RESID 87 (V): CB 34.170 34.170 33.464 0.706 RESID 87 (V): H 7.196 7.196 7.665 -0.469 RESID 88 (V): N 113.200 113.200 111.029 2.171 RESID 88 (V): HA 3.789 3.789 4.332 -0.543 RESID 88 (V): C 175.760 175.760 174.046 1.714 RESID 88 (V): CA 60.640 60.640 59.244 1.396 RESID 88 (V): CB 32.970 32.970 34.096 -1.126 RESID 88 (V): H 6.921 6.921 7.609 -0.688 RESID 89 (S): N 114.460 114.460 115.857 -1.397 RESID 89 (S): HA 4.546 4.546 4.868 -0.322 RESID 89 (S): C 175.720 175.720 175.169 0.551 RESID 89 (S): CA 57.330 57.330 56.331 0.999 RESID 89 (S): CB 64.500 64.500 65.997 -1.497 RESID 89 (S): H 7.738 7.738 8.415 -0.677 RESID 90 (D): N 120.250 120.250 123.482 -3.232 RESID 90 (D): HA 4.361 4.361 4.394 -0.032 RESID 90 (D): C 176.630 176.630 178.226 -1.596 RESID 90 (D): CA 57.050 57.050 57.301 -0.251 RESID 90 (D): CB 40.540 40.540 40.575 -0.035 RESID 90 (D): H 8.687 8.687 8.919 -0.232 RESID 91 (D): N 116.800 116.800 118.269 -1.469 RESID 91 (D): HA 4.605 4.605 4.659 -0.054 RESID 91 (D): C 177.610 177.610 178.534 -0.924 RESID 91 (D): CA 52.890 52.890 56.852 -3.962 RESID 91 (D): CB 40.230 40.230 40.580 -0.350 RESID 91 (D): H 8.250 8.250 8.614 -0.364 RESID 92 (F): N 122.130 122.130 120.374 1.756 RESID 92 (F): HA 3.857 3.857 4.350 -0.493 RESID 92 (F): C 177.040 177.040 176.902 0.138 RESID 92 (F): CA 61.910 61.910 60.883 1.027 RESID 92 (F): CB 40.696 40.696 39.395 1.301 RESID 92 (F): H 7.564 7.564 8.024 -0.460 RESID 93 (W): N 113.980 113.980 117.986 -4.006 RESID 93 (W): HA 4.726 4.726 4.549 0.177 RESID 93 (W): C 176.420 176.420 177.752 -1.332 RESID 93 (W): CA 56.020 56.020 59.429 -3.409 RESID 93 (W): CB 29.990 29.990 29.410 0.580 RESID 93 (W): H 8.532 8.532 7.580 0.952 RESID 94 (D): N 122.120 122.120 120.450 1.670 RESID 94 (D): HA 4.228 4.228 4.436 -0.208 RESID 94 (D): C 178.550 178.550 178.723 -0.173 RESID 94 (D): CA 59.120 59.120 58.033 1.087 RESID 94 (D): CB 39.140 39.140 40.333 -1.193 RESID 94 (D): H 7.904 7.904 8.441 -0.537 RESID 95 (T): N 111.200 111.200 115.476 -4.276 RESID 95 (T): HA 4.004 4.004 4.001 0.003 RESID 95 (T): C 177.630 177.630 176.332 1.298 RESID 95 (T): CA 65.560 65.560 66.953 -1.393 RESID 95 (T): CB 68.230 68.230 68.553 -0.323 RESID 95 (T): H 8.559 8.559 7.790 0.769 RESID 96 (T): N 123.230 123.230 118.959 4.271 RESID 96 (T): HA 3.725 3.725 3.851 -0.126 RESID 96 (T): C 175.410 175.410 176.614 -1.204 RESID 96 (T): CA 68.286 68.286 66.885 1.401 RESID 96 (T): CB 68.200 68.200 68.394 -0.194 RESID 96 (T): H 7.991 7.991 7.489 0.502 RESID 97 (R): N 119.960 119.960 121.028 -1.068 RESID 97 (R): HA 3.829 3.829 4.014 -0.185 RESID 97 (R): C 178.320 178.320 178.585 -0.265 RESID 97 (R): CA 60.390 60.390 60.114 0.277 RESID 97 (R): CB 29.870 29.870 30.203 -0.333 RESID 97 (R): H 8.825 8.825 8.072 0.753 RESID 98 (N): N 115.680 115.680 118.594 -2.914 RESID 98 (N): HA 4.390 4.390 4.670 -0.280 RESID 98 (N): C 176.620 176.620 177.569 -0.949 RESID 98 (N): CA 56.050 56.050 56.222 -0.173 RESID 98 (N): CB 38.220 38.220 38.499 -0.279 RESID 98 (N): H 8.508 8.508 8.532 -0.024 RESID 99 (A): N 120.830 120.830 123.113 -2.283 RESID 99 (A): HA 4.020 4.020 3.977 0.043 RESID 99 (A): C 179.800 179.800 179.320 0.480 RESID 99 (A): CA 54.770 54.770 55.103 -0.333 RESID 99 (A): CB 18.110 18.110 18.592 -0.482 RESID 99 (A): H 7.447 7.447 8.061 -0.614 RESID 100 (I): N 116.240 116.240 119.265 -3.025 RESID 100 (I): HA 3.203 3.203 3.420 -0.217 RESID 100 (I): C 178.050 178.050 177.521 0.529 RESID 100 (I): CA 64.550 64.550 65.360 -0.810 RESID 100 (I): CB 37.640 37.640 37.303 0.337 RESID 100 (I): H 7.339 7.339 7.611 -0.272 RESID 101 (Q): N 118.750 118.750 119.808 -1.058 RESID 101 (Q): HA 3.917 3.917 3.983 -0.066 RESID 101 (Q): C 177.870 177.870 178.608 -0.738 RESID 101 (Q): CA 59.200 59.200 59.464 -0.264 RESID 101 (Q): CB 28.860 28.860 28.903 -0.043 RESID 101 (Q): H 8.359 8.359 8.272 0.087 RESID 102 (L): N 117.790 117.790 117.665 0.125 RESID 102 (L): HA 3.951 3.951 4.280 -0.329 RESID 102 (L): C 179.550 179.550 179.511 0.039 RESID 102 (L): CA 58.190 58.190 57.634 0.556 RESID 102 (L): CB 42.320 42.320 41.289 1.031 RESID 102 (L): H 8.119 8.119 8.228 -0.109 RESID 103 (Q): N 113.650 113.650 119.101 -5.451 RESID 103 (Q): HA 4.426 4.426 4.180 0.246 RESID 103 (Q): C 179.680 179.680 178.955 0.725 RESID 103 (Q): CA 56.550 56.550 58.281 -1.731 RESID 103 (Q): CB 27.480 27.480 28.654 -1.174 RESID 103 (Q): H 6.636 6.636 7.684 -1.048 RESID 104 (F): N 123.740 123.740 120.944 2.796 RESID 104 (F): HA 3.895 3.895 4.346 -0.451 RESID 104 (F): C 180.130 180.130 177.739 2.391 RESID 104 (F): CA 59.760 59.760 61.718 -1.958 RESID 104 (F): CB 36.620 36.620 38.828 -2.208 RESID 104 (F): H 9.161 9.161 9.047 0.114 RESID 105 (K): N 119.280 119.280 118.555 0.725 RESID 105 (K): HA 4.126 4.126 4.057 0.069 RESID 105 (K): C 177.290 177.290 178.685 -1.395 RESID 105 (K): CA 58.913 58.913 59.199 -0.286 RESID 105 (K): CB 31.920 31.920 32.234 -0.314 RESID 105 (K): H 8.519 8.519 8.186 0.333 RESID 106 (Q): N 114.530 114.530 115.830 -1.300 RESID 106 (Q): HA 4.415 4.415 4.226 0.189 RESID 106 (Q): C 175.450 175.450 177.295 -1.845 RESID 106 (Q): CA 54.850 54.850 57.531 -2.681 RESID 106 (Q): CB 30.010 30.010 29.844 0.166 RESID 106 (Q): H 6.934 6.934 7.562 -0.628 RESID 107 (G): N 106.800 106.800 105.057 1.743 RESID 107 (G): C 173.140 173.140 173.706 -0.566 RESID 107 (G): CA 44.930 44.930 44.422 0.508 RESID 107 (G): H 7.722 7.722 8.335 -0.613 RESID 108 (N): N 120.230 120.230 121.165 -0.935 RESID 108 (N): HA 4.827 4.827 4.884 -0.057 RESID 108 (N): C 174.820 174.820 175.042 -0.222 RESID 108 (N): CA 50.520 50.520 50.016 0.504 RESID 108 (N): CB 37.090 37.090 37.152 -0.062 RESID 108 (N): H 7.654 7.654 8.107 -0.453 RESID 109 (F): N 122.130 122.130 122.560 -0.430 RESID 109 (F): HA 4.038 4.038 3.332 0.706 RESID 109 (F): C 177.270 177.270 177.477 -0.207 RESID 109 (F): CA 60.670 60.670 60.351 0.319 RESID 109 (F): CB 38.220 38.220 37.903 0.317 RESID 109 (F): H 7.231 7.231 6.822 0.409 RESID 110 (K): N 118.670 118.670 119.927 -1.257 RESID 110 (K): HA 3.610 3.610 3.860 -0.250 RESID 110 (K): C 177.680 177.680 178.564 -0.884 RESID 110 (K): CA 60.050 60.050 60.203 -0.153 RESID 110 (K): CB 29.680 29.680 31.636 -1.956 RESID 110 (K): H 8.727 8.727 8.461 0.266 RESID 111 (Q): N 117.980 117.980 118.942 -0.962 RESID 111 (Q): HA 3.491 3.491 4.074 -0.583 RESID 111 (Q): C 177.640 177.640 178.189 -0.549 RESID 111 (Q): CA 57.530 57.530 58.907 -1.377 RESID 111 (Q): CB 28.460 28.460 28.051 0.409 RESID 111 (Q): H 8.442 8.442 8.368 0.074 RESID 112 (G): N 103.740 103.740 107.544 -3.804 RESID 112 (G): C 173.970 173.970 176.447 -2.477 RESID 112 (G): CA 48.730 48.730 46.989 1.741 RESID 112 (G): H 8.196 8.196 8.288 -0.092 RESID 113 (L): N 119.640 119.640 123.209 -3.569 RESID 113 (L): HA 3.868 3.868 3.954 -0.086 RESID 113 (L): C 177.480 177.480 178.864 -1.384 RESID 113 (L): CA 58.150 58.150 57.905 0.245 RESID 113 (L): CB 41.920 41.920 42.047 -0.127 RESID 113 (L): H 7.614 7.614 8.161 -0.547 RESID 114 (V): N 118.510 118.510 120.265 -1.755 RESID 114 (V): HA 3.269 3.269 3.490 -0.221 RESID 114 (V): C 177.330 177.330 177.960 -0.630 RESID 114 (V): CA 67.787 67.787 67.352 0.435 RESID 114 (V): CB 31.600 31.600 31.534 0.066 RESID 114 (V): H 8.284 8.284 8.687 -0.403 RESID 115 (D): N 119.440 119.440 119.293 0.147 RESID 115 (D): HA 4.261 4.261 4.433 -0.172 RESID 115 (D): C 179.840 179.840 178.869 0.971 RESID 115 (D): CA 56.950 56.950 57.029 -0.079 RESID 115 (D): CB 39.840 39.840 40.074 -0.234 RESID 115 (D): H 8.724 8.724 8.671 0.053 RESID 116 (G): N 107.280 107.280 108.830 -1.550 RESID 116 (G): C 174.130 174.130 176.153 -2.023 RESID 116 (G): CA 47.190 47.190 46.891 0.299 RESID 116 (G): H 8.370 8.370 7.911 0.459 RESID 117 (I): N 123.350 123.350 122.539 0.811 RESID 117 (I): HA 3.307 3.307 3.550 -0.243 RESID 117 (I): C 176.750 176.750 177.358 -0.608 RESID 117 (I): CA 66.168 66.168 65.490 0.678 RESID 117 (I): CB 37.760 37.760 37.896 -0.136 RESID 117 (I): H 8.573 8.573 8.412 0.161 RESID 118 (E): N 119.220 119.220 120.644 -1.424 RESID 118 (E): HA 4.003 4.003 3.821 0.182 RESID 118 (E): C 180.600 180.600 178.727 1.873 RESID 118 (E): CA 59.472 59.472 60.109 -0.637 RESID 118 (E): CB 29.310 29.310 29.505 -0.195 RESID 118 (E): H 7.998 7.998 8.495 -0.497 RESID 119 (K): N 118.270 118.270 118.698 -0.428 RESID 119 (K): HA 3.897 3.897 4.046 -0.149 RESID 119 (K): C 179.040 179.040 178.927 0.113 RESID 119 (K): CA 58.090 58.090 59.263 -1.173 RESID 119 (K): CB 31.340 31.340 32.287 -0.947 RESID 119 (K): H 7.846 7.846 7.782 0.064 RESID 120 (A): N 125.280 125.280 122.625 2.655 RESID 120 (A): HA 4.195 4.195 3.962 0.233 RESID 120 (A): C 180.230 180.230 179.359 0.871 RESID 120 (A): CA 55.040 55.040 54.944 0.096 RESID 120 (A): CB 17.380 17.380 18.310 -0.930 RESID 120 (A): H 9.092 9.092 7.839 1.253 RESID 121 (G): N 104.130 104.130 106.812 -2.682 RESID 121 (G): C 174.930 174.930 176.435 -1.505 RESID 121 (G): CA 47.590 47.590 47.002 0.588 RESID 121 (G): H 8.606 8.606 8.526 0.080 RESID 122 (M): N 117.000 117.000 121.503 -4.503 RESID 122 (M): HA 4.183 4.183 4.003 0.180 RESID 122 (M): C 178.500 178.500 178.452 0.048 RESID 122 (M): CA 57.470 57.470 59.404 -1.934 RESID 122 (M): CB 32.200 32.200 32.612 -0.412 RESID 122 (M): H 7.284 7.284 8.233 -0.949 RESID 123 (A): N 124.060 124.060 121.719 2.341 RESID 123 (A): HA 4.076 4.076 4.285 -0.209 RESID 123 (A): C 180.880 180.880 180.090 0.790 RESID 123 (A): CA 54.760 54.760 54.851 -0.091 RESID 123 (A): CB 17.590 17.590 18.346 -0.756 RESID 123 (A): H 8.308 8.308 7.811 0.497 RESID 124 (L): N 117.060 117.060 119.331 -2.271 RESID 124 (L): HA 4.270 4.270 4.315 -0.045 RESID 124 (L): C 179.170 179.170 179.241 -0.071 RESID 124 (L): CA 57.840 57.840 57.986 -0.146 RESID 124 (L): CB 42.920 42.920 41.900 1.020 RESID 124 (L): H 8.871 8.871 8.825 0.046 RESID 125 (A): N 120.950 120.950 120.144 0.806 RESID 125 (A): HA 3.956 3.956 4.511 -0.555 RESID 125 (A): C 177.740 177.740 178.968 -1.228 RESID 125 (A): CA 55.220 55.220 54.488 0.732 RESID 125 (A): CB 19.180 19.180 18.439 0.741 RESID 125 (A): H 7.829 7.829 8.177 -0.348 RESID 126 (K): N 113.320 113.320 118.685 -5.365 RESID 126 (K): HA 3.798 3.798 4.041 -0.243 RESID 126 (K): C 176.550 176.550 178.116 -1.566 RESID 126 (K): CA 58.490 58.490 58.953 -0.463 RESID 126 (K): CB 32.620 32.620 32.465 0.155 RESID 126 (K): H 6.971 6.971 7.704 -0.733 RESID 127 (Y): N 113.850 113.850 115.651 -1.801 RESID 127 (Y): HA 4.067 4.067 4.131 -0.064 RESID 127 (Y): C 174.390 174.390 176.119 -1.729 RESID 127 (Y): CA 58.770 58.770 59.980 -1.210 RESID 127 (Y): CB 41.930 41.930 39.132 2.798 RESID 127 (Y): H 6.817 6.817 7.694 -0.877 RESID 128 (F): N 116.130 116.130 116.670 -0.540 RESID 128 (F): HA 4.907 4.907 5.033 -0.126 RESID 128 (F): C 172.450 172.450 173.852 -1.402 RESID 128 (F): CA 55.003 55.003 54.769 0.234 RESID 128 (F): CB 38.550 38.550 39.313 -0.763 RESID 128 (F): H 8.688 8.688 8.442 0.246 RESID 129 (P): HA 4.680 4.680 4.572 0.108 RESID 129 (P): C 175.720 175.720 176.754 -1.034 RESID 129 (P): CA 63.382 63.382 62.746 0.636 RESID 129 (P): CB 31.810 31.810 32.170 -0.360 RESID 130 (W): N 123.170 123.170 127.988 -4.818 RESID 130 (W): HA 4.031 4.031 4.519 -0.488 RESID 130 (W): C 175.310 175.310 175.746 -0.436 RESID 130 (W): CA 59.510 59.510 58.777 0.733 RESID 130 (W): CB 29.300 29.300 30.181 -0.881 RESID 130 (W): H 7.910 7.910 8.600 -0.690 RESID 131 (K): N 127.060 127.060 127.029 0.031 RESID 131 (K): HA 4.260 4.260 4.341 -0.081 RESID 131 (K): C 174.450 174.450 176.603 -2.153 RESID 131 (K): CA 53.240 53.240 54.574 -1.334 RESID 131 (K): CB 35.250 35.250 34.214 1.036 RESID 131 (K): H 8.097 8.097 7.707 0.390 RESID 132 (K): N 116.250 116.250 122.037 -5.787 RESID 132 (K): HA 3.398 3.398 3.432 -0.034 RESID 132 (K): C 176.550 176.550 176.417 0.133 RESID 132 (K): CA 58.140 58.140 58.109 0.031 RESID 132 (K): CB 31.880 31.880 32.286 -0.406 RESID 132 (K): H 7.761 7.761 8.596 -0.835 RESID 133 (D): N 116.600 116.600 118.004 -1.404 RESID 133 (D): HA 4.351 4.351 4.660 -0.309 RESID 133 (D): C 175.320 175.320 175.342 -0.022 RESID 133 (D): CA 52.520 52.520 53.517 -0.996 RESID 133 (D): CB 38.720 38.720 40.442 -1.722 RESID 133 (D): H 7.633 7.633 7.852 -0.219 RESID 134 (D): N 119.140 119.140 121.616 -2.476 RESID 134 (D): HA 3.989 3.989 4.442 -0.453 RESID 134 (D): C 175.500 175.500 175.932 -0.432 RESID 134 (D): CA 56.410 56.410 54.678 1.732 RESID 134 (D): CB 42.740 42.740 41.885 0.855 RESID 134 (D): H 7.251 7.251 7.418 -0.167 RESID 135 (I): N 123.230 123.230 120.205 3.025 RESID 135 (I): HA 4.301 4.301 4.491 -0.190 RESID 135 (I): C 176.300 176.300 174.700 1.600 RESID 135 (I): CA 58.640 58.640 59.782 -1.142 RESID 135 (I): CB 40.800 40.800 39.460 1.340 RESID 135 (I): H 8.351 8.351 8.174 0.177 RESID 136 (D): N 131.670 131.670 125.950 5.720 RESID 136 (D): HA 5.640 5.640 4.857 0.783 RESID 136 (D): C 176.150 176.150 176.018 0.132 RESID 136 (D): CA 52.560 52.560 53.676 -1.116 RESID 136 (D): CB 38.180 38.180 40.888 -2.708 RESID 136 (D): H 9.036 9.036 8.663 0.373 RESID 137 (E): N 125.270 125.270 121.426 3.844 RESID 137 (E): HA 3.735 3.735 4.341 -0.606 RESID 137 (E): C 176.110 176.110 176.364 -0.254 RESID 137 (E): CA 59.490 59.490 56.378 3.112 RESID 137 (E): CB 32.880 32.880 29.916 2.963 RESID 137 (E): H 8.435 8.435 8.881 -0.446 RESID 138 (L): N 117.210 117.210 123.924 -6.714 RESID 138 (L): HA 4.960 4.960 4.565 0.395 RESID 138 (L): C 173.560 173.560 175.217 -1.657 RESID 138 (L): CA 50.310 50.310 52.776 -2.466 RESID 138 (L): CB 41.350 41.350 42.420 -1.071 RESID 138 (L): H 8.308 8.308 7.693 0.615 RESID 139 (P): HA 4.335 4.335 4.618 -0.283 RESID 139 (P): C 177.700 177.700 176.122 1.578 RESID 139 (P): CA 62.550 62.550 62.209 0.341 RESID 139 (P): CB 32.520 32.520 33.526 -1.006 RESID 140 (N): N 120.930 120.930 118.768 2.162 RESID 140 (N): HA 4.730 4.730 4.556 0.174 RESID 140 (N): C 174.460 174.460 175.242 -0.782 RESID 140 (N): CA 52.790 52.790 54.247 -1.457 RESID 140 (N): CB 38.520 38.520 38.883 -0.362 RESID 140 (N): H 9.213 9.213 8.707 0.506 RESID 141 (T): N 107.730 107.730 115.232 -7.502 RESID 141 (T): HA 3.853 3.853 4.182 -0.329 RESID 141 (T): C 176.410 176.410 173.859 2.551 RESID 141 (T): CA 61.560 61.560 61.892 -0.332 RESID 141 (T): CB 69.450 69.450 69.891 -0.441 RESID 141 (T): H 7.003 7.003 7.448 -0.445 RESID 142 (I): N 129.530 129.530 126.316 3.214 RESID 142 (I): HA 3.976 3.976 4.154 -0.178 RESID 142 (I): C 176.020 176.020 175.507 0.513 RESID 142 (I): CA 62.150 62.150 61.573 0.577 RESID 142 (I): CB 37.890 37.890 38.321 -0.431 RESID 142 (I): H 9.030 9.030 8.497 0.533 RESID 143 (S): N 124.630 124.630 122.895 1.735 RESID 143 (S): HA 4.481 4.481 4.679 -0.198 RESID 143 (S): C 172.920 172.920 173.047 -0.127 RESID 143 (S): CA 57.120 57.120 58.278 -1.158 RESID 143 (S): CB 60.710 60.710 64.359 -3.649 RESID 143 (S): H 8.709 8.709 8.655 0.054 RESID 144 (K): N 126.170 126.170 122.041 4.129 RESID 144 (K): HA 4.954 4.954 4.812 0.142 RESID 144 (K): C 175.910 175.910 175.439 0.471 RESID 144 (K): CA 54.580 54.580 54.952 -0.372 RESID 144 (K): CB 35.170 35.170 37.149 -1.979 RESID 144 (K): H 8.043 8.043 8.332 -0.289 N HA C CA CB H RESID 4 (I): -0.431 -0.358 0.721 -0.160 -0.917 -0.237 RESID 5 (E): -5.781 -0.050 0.368 1.562 -0.541 -0.183 RESID 6 (E): -3.297 -0.121 0.160 -0.626 2.106 -0.850 RESID 7 (F): -0.644 0.004 -1.105 -0.816 0.440 0.162 RESID 8 (L): -1.075 -0.065 0.623 0.208 0.161 -0.014 RESID 9 (T): -2.472 0.174 -0.715 -2.088 0.782 0.494 RESID 10 (A): -4.647 0.075 1.359 0.200 -0.626 -0.061 RESID 11 (E): -0.357 -0.124 0.637 0.145 -0.277 -0.386 RESID 12 (E): 2.307 -0.212 -0.959 -0.125 1.219 -0.238 RESID 13 (E): -1.437 -0.369 -0.825 1.107 -0.286 0.606 RESID 14 (K): -1.745 -0.107 -1.550 -0.101 -0.020 0.173 RESID 15 (A): -2.322 -0.054 0.695 -0.223 -0.526 -0.525 RESID 16 (I): 0.632 -0.294 -0.860 1.137 -0.852 -0.016 RESID 17 (V): -0.199 -0.002 0.770 0.334 -0.164 -0.293 RESID 18 (D): 1.383 -0.077 0.464 -0.231 -1.581 0.316 RESID 19 (A): 0.793 0.116 0.982 0.155 -0.734 0.348 RESID 20 (I): 4.188 -0.265 -1.301 1.680 0.550 0.710 RESID 21 (R): 0.203 -0.224 1.407 0.034 -0.962 0.326 RESID 22 (D): 0.976 -0.355 1.665 1.041 -0.656 0.282 RESID 23 (A): 1.881 0.202 1.762 0.480 0.298 0.724 RESID 24 (E): -0.756 0.105 -0.804 -0.433 -1.420 0.506 RESID 25 (K): 1.079 -0.444 0.420 1.236 0.414 -0.243 RESID 26 (N): -1.963 -0.075 0.082 -0.913 -1.485 -0.299 RESID 27 (T): -0.159 0.451 -2.488 -3.011 -0.286 -0.191 RESID 28 (S): -1.526 -0.000 1.065 0.088 1.243 -1.212 RESID 29 (G): 2.476 ----- -1.861 -0.018 ----- 1.454 RESID 30 (E): 2.353 0.212 0.170 -1.925 1.226 -1.050 RESID 31 (I): -4.167 0.373 0.660 -0.521 2.851 -0.076 RESID 32 (R): -6.098 0.152 -0.362 1.514 -0.206 -0.423 RESID 33 (V): -2.122 0.315 -0.180 -1.500 0.246 -0.008 RESID 34 (H): -1.983 0.611 -0.163 0.542 4.224 -0.437 RESID 35 (L): -3.933 -0.017 0.331 -1.716 -0.119 -0.251 RESID 36 (E): -7.356 0.024 -1.312 -0.917 -1.448 -0.226 RESID 37 (K): -0.945 -0.392 -0.837 1.548 -0.385 0.135 RESID 38 (T): -2.523 -0.112 -1.171 -1.702 0.129 -0.343 RESID 39 (S): -4.742 -0.242 1.118 0.249 -0.601 -0.390 RESID 40 (E): 1.735 -0.177 -0.553 0.665 -0.173 0.270 RESID 41 (I): 0.026 0.052 0.420 0.388 0.143 0.036 RESID 42 (D): 0.802 -0.375 -0.071 0.666 1.569 -0.273 RESID 43 (V): -0.614 0.069 -1.087 -0.186 -0.626 -0.353 RESID 44 (F): 1.899 -0.067 0.675 0.961 -0.096 0.137 RESID 45 (D): 1.032 0.155 0.253 -0.251 -2.546 -1.004 RESID 46 (R): 0.191 -0.053 -1.274 -2.108 -1.452 0.227 RESID 47 (A): -0.512 -0.645 -1.068 0.258 -0.709 -0.133 RESID 48 (M): -3.197 -1.149 0.200 -0.249 0.664 -0.334 RESID 49 (D): 1.326 0.085 0.308 -0.409 -0.649 -0.385 RESID 50 (V): 2.360 -0.424 -1.310 0.757 -1.248 0.313 RESID 51 (F): -0.529 -0.467 -0.099 0.166 0.078 0.230 RESID 52 (H): -2.907 0.128 1.453 -0.145 -1.603 -0.875 RESID 53 (N): 8.280 -0.287 0.931 1.482 -0.473 0.787 RESID 54 (L): -0.812 -0.189 -0.463 -0.591 0.493 0.566 RESID 55 (K): 1.420 0.218 0.489 -0.457 -1.581 0.541 RESID 56 (M): -2.536 -0.329 -2.799 -2.367 -3.248 0.233 RESID 57 (D): -5.617 -0.026 -1.721 -2.841 -0.842 0.747 RESID 58 (N): 1.503 0.206 -0.322 -0.858 0.058 -0.576 RESID 59 (T): -6.707 -0.065 1.109 -1.416 -0.012 -0.203 RESID 60 (K): -2.998 -0.146 2.343 0.510 0.078 1.265 RESID 61 (L): -2.439 -0.096 -0.136 -1.230 -1.554 0.734 RESID 62 (Q): 1.177 -0.276 0.239 -0.271 -0.168 -0.346 RESID 63 (N): -0.083 -0.369 -1.124 -1.912 -3.247 0.004 RESID 64 (G): -1.853 ----- -0.171 -0.621 ----- 0.842 RESID 65 (V): -5.528 0.575 -1.423 -0.609 1.257 -0.204 RESID 66 (L): -1.072 -0.284 0.210 -1.440 1.369 0.435 RESID 67 (I): -1.849 -0.024 -1.540 0.370 -0.282 -0.134 RESID 68 (Y): -0.715 -0.286 0.104 -0.486 1.041 0.270 RESID 69 (V): -1.410 -0.237 -1.258 0.148 -1.135 -0.434 RESID 70 (A): -0.068 -0.654 -0.419 -0.692 -1.715 -0.861 RESID 71 (V): 1.106 -0.758 1.534 1.490 0.817 0.095 RESID 72 (E): -1.880 -0.340 0.014 0.707 -1.023 1.075 RESID 73 (D): -2.094 -0.186 -0.331 -0.091 -0.306 -0.513 RESID 74 (K): -2.009 -0.350 -0.780 -0.375 -2.001 -0.230 RESID 75 (T): 2.887 -0.178 -0.694 0.646 -0.492 0.103 RESID 76 (F): 0.368 0.300 -0.133 -1.108 1.015 -0.110 RESID 77 (V): -0.902 -0.501 -1.022 -0.194 1.483 0.151 RESID 78 (I): 1.843 -0.582 -1.014 -0.146 -1.544 -0.155 RESID 79 (Y): 1.690 -0.338 -0.911 -0.111 -1.705 0.161 RESID 80 (G): 0.940 ----- -1.625 -0.334 ----- 0.005 RESID 81 (D): -4.238 -0.408 -1.317 -1.718 -1.832 -0.893 RESID 82 (K): -2.373 -0.216 -2.187 -0.177 1.261 0.616 RESID 83 (G): -1.488 ----- 1.067 -0.477 ----- 0.438 RESID 84 (I): -3.851 -0.193 -0.463 -1.153 0.627 -0.717 RESID 85 (N): 0.016 -0.404 -0.146 0.363 -0.166 -0.426 RESID 86 (D): -2.085 -0.303 0.271 0.348 0.051 0.046 RESID 87 (V): -8.293 0.267 0.810 -1.376 0.706 -0.469 RESID 88 (V): 2.171 -0.543 1.714 1.396 -1.126 -0.688 RESID 89 (S): -1.397 -0.322 0.551 0.999 -1.497 -0.677 RESID 90 (D): -3.232 -0.032 -1.596 -0.251 -0.035 -0.232 RESID 91 (D): -1.469 -0.054 -0.924 -3.962 -0.350 -0.364 RESID 92 (F): 1.756 -0.493 0.138 1.027 1.301 -0.460 RESID 93 (W): -4.006 0.177 -1.332 -3.409 0.580 0.952 RESID 94 (D): 1.670 -0.208 -0.173 1.087 -1.193 -0.537 RESID 95 (T): -4.276 0.003 1.298 -1.393 -0.323 0.769 RESID 96 (T): 4.271 -0.126 -1.204 1.401 -0.194 0.502 RESID 97 (R): -1.068 -0.185 -0.265 0.277 -0.333 0.753 RESID 98 (N): -2.914 -0.280 -0.949 -0.173 -0.279 -0.024 RESID 99 (A): -2.283 0.043 0.480 -0.333 -0.482 -0.614 RESID 100 (I): -3.025 -0.217 0.529 -0.810 0.337 -0.272 RESID 101 (Q): -1.058 -0.066 -0.738 -0.264 -0.043 0.087 RESID 102 (L): 0.125 -0.329 0.039 0.556 1.031 -0.109 RESID 103 (Q): -5.451 0.246 0.725 -1.731 -1.174 -1.048 RESID 104 (F): 2.796 -0.451 2.391 -1.958 -2.208 0.114 RESID 105 (K): 0.725 0.069 -1.395 -0.286 -0.314 0.333 RESID 106 (Q): -1.300 0.189 -1.845 -2.681 0.166 -0.628 RESID 107 (G): 1.743 ----- -0.566 0.508 ----- -0.613 RESID 108 (N): -0.935 -0.057 -0.222 0.504 -0.062 -0.453 RESID 109 (F): -0.430 0.706 -0.207 0.319 0.317 0.409 RESID 110 (K): -1.257 -0.250 -0.884 -0.153 -1.956 0.266 RESID 111 (Q): -0.962 -0.583 -0.549 -1.377 0.409 0.074 RESID 112 (G): -3.804 ----- -2.477 1.741 ----- -0.092 RESID 113 (L): -3.569 -0.086 -1.384 0.245 -0.127 -0.547 RESID 114 (V): -1.755 -0.221 -0.630 0.435 0.066 -0.403 RESID 115 (D): 0.147 -0.172 0.971 -0.079 -0.234 0.053 RESID 116 (G): -1.550 ----- -2.023 0.299 ----- 0.459 RESID 117 (I): 0.811 -0.243 -0.608 0.678 -0.136 0.161 RESID 118 (E): -1.424 0.182 1.873 -0.637 -0.195 -0.497 RESID 119 (K): -0.428 -0.149 0.113 -1.173 -0.947 0.064 RESID 120 (A): 2.655 0.233 0.871 0.096 -0.930 1.253 RESID 121 (G): -2.682 ----- -1.505 0.588 ----- 0.080 RESID 122 (M): -4.503 0.180 0.048 -1.934 -0.412 -0.949 RESID 123 (A): 2.341 -0.209 0.790 -0.091 -0.756 0.497 RESID 124 (L): -2.271 -0.045 -0.071 -0.146 1.020 0.046 RESID 125 (A): 0.806 -0.555 -1.228 0.732 0.741 -0.348 RESID 126 (K): -5.365 -0.243 -1.566 -0.463 0.155 -0.733 RESID 127 (Y): -1.801 -0.064 -1.729 -1.210 2.798 -0.877 RESID 128 (F): -0.540 -0.126 -1.402 0.234 -0.763 0.246 RESID 129 (P): ----- 0.108 -1.034 0.636 -0.360 ----- RESID 130 (W): -4.818 -0.488 -0.436 0.733 -0.881 -0.690 RESID 131 (K): 0.031 -0.081 -2.153 -1.334 1.036 0.390 RESID 132 (K): -5.787 -0.034 0.133 0.031 -0.406 -0.835 RESID 133 (D): -1.404 -0.309 -0.022 -0.996 -1.722 -0.219 RESID 134 (D): -2.476 -0.453 -0.432 1.732 0.855 -0.167 RESID 135 (I): 3.025 -0.190 1.600 -1.142 1.340 0.177 RESID 136 (D): 5.720 0.783 0.132 -1.116 -2.708 0.373 RESID 137 (E): 3.844 -0.606 -0.254 3.112 2.963 -0.446 RESID 138 (L): -6.714 0.395 -1.657 -2.466 -1.071 0.615 RESID 139 (P): ----- -0.283 1.578 0.341 -1.006 ----- RESID 140 (N): 2.162 0.174 -0.782 -1.457 -0.362 0.506 RESID 141 (T): -7.502 -0.329 2.551 -0.332 -0.441 -0.445 RESID 142 (I): 3.214 -0.178 0.513 0.577 -0.431 0.533 RESID 143 (S): 1.735 -0.198 -0.127 -1.158 -3.649 0.054 RESID 144 (K): 4.129 0.142 0.471 -0.372 -1.979 -0.289 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 139 Average Difference: 0.950 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 150 Average Difference: 0.125 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 142 Average Difference: 0.203 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 142 Average Difference: 0.236 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 134 Average Difference: 0.256 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 139 Average Difference: 0.040 +/- 0.518 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.485 -0.168 RESID 3 (K): C 176.840 176.840 175.446 1.394 RESID 3 (K): CA 56.180 56.180 55.728 0.452 RESID 3 (K): CB 33.030 33.030 34.707 -1.677 RESID 4 (I): N 122.990 122.990 119.688 3.302 RESID 4 (I): HA 3.919 3.919 4.133 -0.214 RESID 4 (I): C 176.120 176.120 176.478 -0.358 RESID 4 (I): CA 61.530 61.530 61.462 0.068 RESID 4 (I): CB 38.040 38.040 38.658 -0.618 RESID 4 (I): H 8.391 8.391 8.500 -0.109 RESID 5 (E): N 123.430 123.430 120.876 2.554 RESID 5 (E): HA 4.116 4.116 4.001 0.115 RESID 5 (E): C 175.830 175.830 176.867 -1.037 RESID 5 (E): CA 56.900 56.900 57.791 -0.891 RESID 5 (E): CB 29.350 29.350 29.847 -0.497 RESID 5 (E): H 8.508 8.508 8.205 0.303 RESID 6 (E): N 119.490 119.490 117.986 1.504 RESID 6 (E): HA 4.128 4.128 4.279 -0.151 RESID 6 (E): C 176.270 176.270 175.578 0.692 RESID 6 (E): CA 55.700 55.700 55.094 0.606 RESID 6 (E): CB 30.190 30.190 30.132 0.058 RESID 6 (E): H 7.843 7.843 7.690 0.153 RESID 7 (F): N 121.090 121.090 123.932 -2.842 RESID 7 (F): HA 4.284 4.284 4.478 -0.194 RESID 7 (F): C 174.810 174.810 175.635 -0.825 RESID 7 (F): CA 59.660 59.660 58.953 0.707 RESID 7 (F): CB 39.990 39.990 39.927 0.063 RESID 7 (F): H 8.092 8.092 8.622 -0.530 RESID 8 (L): N 116.700 116.700 117.996 -1.296 RESID 8 (L): HA 4.792 4.792 4.633 0.159 RESID 8 (L): C 176.940 176.940 175.925 1.015 RESID 8 (L): CA 52.730 52.730 52.961 -0.231 RESID 8 (L): CB 45.650 45.650 45.168 0.482 RESID 8 (L): H 7.721 7.721 7.720 0.001 RESID 9 (T): N 113.700 113.700 116.374 -2.674 RESID 9 (T): HA 4.397 4.397 4.330 0.067 RESID 9 (T): C 175.410 175.410 176.339 -0.929 RESID 9 (T): CA 60.650 60.650 62.886 -2.236 RESID 9 (T): CB 70.800 70.800 69.802 0.998 RESID 9 (T): H 9.224 9.224 8.267 0.957 RESID 10 (A): N 123.350 123.350 126.392 -3.042 RESID 10 (A): HA 4.036 4.036 3.917 0.119 RESID 10 (A): C 181.050 181.050 178.980 2.070 RESID 10 (A): CA 55.500 55.500 55.465 0.035 RESID 10 (A): CB 17.914 17.914 18.604 -0.690 RESID 10 (A): H 8.881 8.881 8.940 -0.059 RESID 11 (E): N 117.680 117.680 119.222 -1.542 RESID 11 (E): HA 3.949 3.949 3.964 -0.015 RESID 11 (E): C 179.500 179.500 178.943 0.557 RESID 11 (E): CA 59.490 59.490 59.529 -0.039 RESID 11 (E): CB 29.120 29.120 29.152 -0.032 RESID 11 (E): H 8.460 8.460 8.586 -0.126 RESID 12 (E): N 121.860 121.860 118.506 3.354 RESID 12 (E): HA 3.818 3.818 4.147 -0.329 RESID 12 (E): C 178.130 178.130 179.116 -0.986 RESID 12 (E): CA 59.210 59.210 58.982 0.228 RESID 12 (E): CB 30.800 30.800 29.858 0.942 RESID 12 (E): H 7.698 7.698 8.093 -0.395 RESID 13 (E): N 118.170 118.170 120.462 -2.292 RESID 13 (E): HA 3.640 3.640 4.047 -0.407 RESID 13 (E): C 178.070 178.070 179.103 -1.033 RESID 13 (E): CA 60.539 60.539 59.482 1.057 RESID 13 (E): CB 29.130 29.130 29.608 -0.478 RESID 13 (E): H 8.493 8.493 8.074 0.419 RESID 14 (K): N 117.980 117.980 118.893 -0.913 RESID 14 (K): HA 3.887 3.887 4.027 -0.140 RESID 14 (K): C 177.420 177.420 178.834 -1.414 RESID 14 (K): CA 59.350 59.350 59.089 0.261 RESID 14 (K): CB 32.200 32.200 31.921 0.280 RESID 14 (K): H 7.650 7.650 8.580 -0.930 RESID 15 (A): N 119.210 119.210 121.974 -2.764 RESID 15 (A): HA 4.098 4.098 4.069 0.029 RESID 15 (A): C 180.550 180.550 179.746 0.804 RESID 15 (A): CA 54.600 54.600 55.101 -0.501 RESID 15 (A): CB 17.790 17.790 18.246 -0.456 RESID 15 (A): H 7.362 7.362 7.515 -0.153 RESID 16 (I): N 119.990 119.990 119.146 0.844 RESID 16 (I): HA 3.493 3.493 3.692 -0.199 RESID 16 (I): C 176.510 176.510 177.610 -1.100 RESID 16 (I): CA 65.072 65.072 64.218 0.854 RESID 16 (I): CB 37.580 37.580 38.313 -0.733 RESID 16 (I): H 7.592 7.592 7.485 0.107 RESID 17 (V): N 121.520 121.520 122.055 -0.535 RESID 17 (V): HA 3.504 3.504 3.485 0.019 RESID 17 (V): C 178.620 178.620 178.074 0.546 RESID 17 (V): CA 67.324 67.324 67.099 0.225 RESID 17 (V): CB 31.350 31.350 31.601 -0.251 RESID 17 (V): H 8.155 8.155 8.462 -0.307 RESID 18 (D): N 120.000 120.000 119.548 0.452 RESID 18 (D): HA 4.223 4.223 4.313 -0.090 RESID 18 (D): C 177.980 177.980 178.404 -0.424 RESID 18 (D): CA 57.050 57.050 57.833 -0.783 RESID 18 (D): CB 39.410 39.410 40.604 -1.194 RESID 18 (D): H 8.605 8.605 8.478 0.127 RESID 19 (A): N 122.620 122.620 122.482 0.138 RESID 19 (A): HA 4.194 4.194 4.070 0.124 RESID 19 (A): C 180.720 180.720 179.770 0.950 RESID 19 (A): CA 54.970 54.970 54.952 0.018 RESID 19 (A): CB 17.850 17.850 18.389 -0.539 RESID 19 (A): H 7.702 7.702 7.590 0.112 RESID 20 (I): N 122.620 122.620 118.535 4.085 RESID 20 (I): HA 3.309 3.309 3.551 -0.242 RESID 20 (I): C 176.740 176.740 178.037 -1.297 RESID 20 (I): CA 66.830 66.830 65.275 1.555 RESID 20 (I): CB 38.140 38.140 37.627 0.513 RESID 20 (I): H 8.234 8.234 7.851 0.383 RESID 21 (R): N 119.660 119.660 118.537 1.123 RESID 21 (R): HA 3.899 3.899 3.979 -0.080 RESID 21 (R): C 179.540 179.540 177.948 1.592 RESID 21 (R): CA 58.990 58.990 59.534 -0.544 RESID 21 (R): CB 29.020 29.020 30.031 -1.011 RESID 21 (R): H 8.212 8.212 7.956 0.256 RESID 22 (D): N 118.640 118.640 117.392 1.248 RESID 22 (D): HA 4.239 4.239 4.570 -0.331 RESID 22 (D): C 179.190 179.190 177.310 1.880 RESID 22 (D): CA 57.270 57.270 55.598 1.672 RESID 22 (D): CB 39.770 39.770 40.774 -1.004 RESID 22 (D): H 8.137 8.137 7.730 0.407 RESID 23 (A): N 126.120 126.120 123.396 2.724 RESID 23 (A): HA 4.207 4.207 4.040 0.167 RESID 23 (A): C 181.060 181.060 179.095 1.965 RESID 23 (A): CA 55.430 55.430 54.740 0.690 RESID 23 (A): CB 18.690 18.690 18.622 0.068 RESID 23 (A): H 8.500 8.500 7.516 0.984 RESID 24 (E): N 115.460 115.460 115.199 0.261 RESID 24 (E): HA 4.213 4.213 4.319 -0.106 RESID 24 (E): C 176.390 176.390 176.372 0.018 RESID 24 (E): CA 58.180 58.180 56.340 1.840 RESID 24 (E): CB 28.200 28.200 28.069 0.131 RESID 24 (E): H 8.451 8.451 8.012 0.439 RESID 25 (K): N 115.790 115.790 116.959 -1.169 RESID 25 (K): HA 3.739 3.739 4.343 -0.604 RESID 25 (K): C 176.020 176.020 175.425 0.595 RESID 25 (K): CA 56.220 56.220 56.027 0.193 RESID 25 (K): CB 32.070 32.070 32.817 -0.747 RESID 25 (K): H 7.083 7.083 7.494 -0.411 RESID 26 (N): N 115.060 115.060 117.123 -2.063 RESID 26 (N): HA 4.749 4.749 4.835 -0.086 RESID 26 (N): C 174.280 174.280 174.268 0.012 RESID 26 (N): CA 53.050 53.050 53.761 -0.711 RESID 26 (N): CB 40.410 40.410 41.994 -1.584 RESID 26 (N): H 7.931 7.931 8.112 -0.181 RESID 27 (T): N 113.430 113.430 113.159 0.271 RESID 27 (T): HA 5.507 5.507 5.076 0.431 RESID 27 (T): C 170.850 170.850 173.486 -2.636 RESID 27 (T): CA 57.130 57.130 59.938 -2.808 RESID 27 (T): CB 70.200 70.200 70.313 -0.113 RESID 27 (T): H 7.619 7.619 7.636 -0.017 RESID 28 (S): N 119.450 119.450 117.743 1.707 RESID 28 (S): HA 4.773 4.773 4.948 -0.175 RESID 28 (S): C 176.330 176.330 174.069 2.261 RESID 28 (S): CA 58.913 58.913 58.449 0.464 RESID 28 (S): CB 64.360 64.360 64.154 0.206 RESID 28 (S): H 7.706 7.706 8.729 -1.023 RESID 29 (G): N 111.350 111.350 109.978 1.372 RESID 29 (G): C 171.210 171.210 172.865 -1.655 RESID 29 (G): CA 44.643 44.643 44.516 0.127 RESID 29 (G): H 9.011 9.011 7.193 1.818 RESID 30 (E): N 120.620 120.620 124.092 -3.472 RESID 30 (E): HA 4.867 4.867 4.824 0.043 RESID 30 (E): C 174.500 174.500 176.007 -1.507 RESID 30 (E): CA 54.320 54.320 55.744 -1.424 RESID 30 (E): CB 34.030 34.030 31.351 2.679 RESID 30 (E): H 6.897 6.897 8.478 -1.581 RESID 31 (I): N 121.650 121.650 123.139 -1.489 RESID 31 (I): HA 5.171 5.171 4.359 0.812 RESID 31 (I): C 175.550 175.550 174.651 0.899 RESID 31 (I): CA 59.740 59.740 60.430 -0.690 RESID 31 (I): CB 42.520 42.520 39.887 2.633 RESID 31 (I): H 8.546 8.546 9.097 -0.551 RESID 32 (R): N 121.690 121.690 125.278 -3.588 RESID 32 (R): HA 4.951 4.951 4.731 0.220 RESID 32 (R): C 173.740 173.740 173.640 0.100 RESID 32 (R): CA 55.220 55.220 54.886 0.334 RESID 32 (R): CB 34.720 34.720 34.770 -0.050 RESID 32 (R): H 8.751 8.751 8.560 0.191 RESID 33 (V): N 120.770 120.770 123.089 -2.319 RESID 33 (V): HA 4.972 4.972 4.657 0.315 RESID 33 (V): C 173.790 173.790 173.919 -0.129 RESID 33 (V): CA 59.700 59.700 61.286 -1.586 RESID 33 (V): CB 34.820 34.820 34.403 0.417 RESID 33 (V): H 8.617 8.617 8.633 -0.016 RESID 34 (H): N 125.000 125.000 126.055 -1.055 RESID 34 (H): HA 5.743 5.743 5.444 0.299 RESID 34 (H): C 172.790 172.790 172.953 -0.163 RESID 34 (H): CA 54.370 54.370 53.937 0.433 RESID 34 (H): CB 36.840 36.840 33.225 3.615 RESID 34 (H): H 8.552 8.552 9.298 -0.746 RESID 35 (L): N 124.400 124.400 128.200 -3.800 RESID 35 (L): HA 4.800 4.800 4.829 -0.029 RESID 35 (L): C 174.490 174.490 174.158 0.332 RESID 35 (L): CA 52.190 52.190 53.978 -1.788 RESID 35 (L): CB 44.880 44.880 45.074 -0.194 RESID 35 (L): H 8.006 8.006 8.426 -0.420 RESID 36 (E): N 116.112 116.112 124.973 -8.861 RESID 36 (E): HA 4.573 4.573 4.626 -0.053 RESID 36 (E): C 174.350 174.350 175.384 -1.034 RESID 36 (E): CA 54.130 54.130 54.593 -0.463 RESID 36 (E): CB 31.960 31.960 33.632 -1.671 RESID 36 (E): H 8.235 8.235 8.615 -0.380 RESID 37 (K): N 121.210 121.210 121.292 -0.082 RESID 37 (K): HA 3.731 3.731 4.087 -0.355 RESID 37 (K): C 175.200 175.200 176.989 -1.789 RESID 37 (K): CA 61.410 61.410 59.147 2.264 RESID 37 (K): CB 33.090 33.090 33.197 -0.107 RESID 37 (K): H 9.055 9.055 8.507 0.548 RESID 38 (T): N 107.310 107.310 109.591 -2.281 RESID 38 (T): HA 4.448 4.448 4.557 -0.109 RESID 38 (T): C 171.420 171.420 172.914 -1.494 RESID 38 (T): CA 59.530 59.530 60.943 -1.413 RESID 38 (T): CB 69.570 69.570 69.819 -0.249 RESID 38 (T): H 7.480 7.480 7.673 -0.193 RESID 39 (S): N 116.050 116.050 118.335 -2.285 RESID 39 (S): HA 4.641 4.641 4.825 -0.184 RESID 39 (S): C 175.590 175.590 174.419 1.171 RESID 39 (S): CA 57.340 57.340 57.864 -0.524 RESID 39 (S): CB 64.560 64.560 64.420 0.140 RESID 39 (S): H 8.177 8.177 8.564 -0.387 RESID 40 (E): N 124.630 124.630 121.914 2.716 RESID 40 (E): HA 4.118 4.118 4.302 -0.184 RESID 40 (E): C 176.520 176.520 176.976 -0.456 RESID 40 (E): CA 58.100 58.100 57.221 0.879 RESID 40 (E): CB 29.950 29.950 29.892 0.058 RESID 40 (E): H 8.905 8.905 8.595 0.310 RESID 41 (I): N 113.290 113.290 114.607 -1.317 RESID 41 (I): HA 4.460 4.460 4.334 0.126 RESID 41 (I): C 175.350 175.350 175.110 0.240 RESID 41 (I): CA 59.490 59.490 59.523 -0.033 RESID 41 (I): CB 40.150 40.150 39.004 1.147 RESID 41 (I): H 7.446 7.446 7.394 0.052 RESID 42 (D): N 122.230 122.230 121.912 0.318 RESID 42 (D): HA 4.280 4.280 4.798 -0.518 RESID 42 (D): C 177.430 177.430 177.053 0.377 RESID 42 (D): CA 55.360 55.360 53.985 1.375 RESID 42 (D): CB 42.690 42.690 41.676 1.014 RESID 42 (D): H 8.271 8.271 8.340 -0.069 RESID 43 (V): N 122.150 122.150 124.682 -2.532 RESID 43 (V): HA 3.569 3.569 3.567 0.002 RESID 43 (V): C 175.780 175.780 177.761 -1.981 RESID 43 (V): CA 65.420 65.420 65.562 -0.143 RESID 43 (V): CB 31.300 31.300 32.263 -0.963 RESID 43 (V): H 8.160 8.160 8.686 -0.526 RESID 44 (F): N 121.770 121.770 120.933 0.837 RESID 44 (F): HA 3.892 3.892 4.125 -0.233 RESID 44 (F): C 177.140 177.140 176.672 0.468 RESID 44 (F): CA 62.190 62.190 61.370 0.820 RESID 44 (F): CB 38.350 38.350 38.211 0.139 RESID 44 (F): H 8.101 8.101 8.208 -0.107 RESID 45 (D): N 119.540 119.540 118.735 0.805 RESID 45 (D): HA 4.106 4.106 4.107 -0.001 RESID 45 (D): C 178.380 178.380 178.409 -0.029 RESID 45 (D): CA 57.010 57.010 57.734 -0.724 RESID 45 (D): CB 37.900 37.900 40.432 -2.533 RESID 45 (D): H 7.317 7.317 8.432 -1.115 RESID 46 (R): N 119.920 119.920 120.192 -0.272 RESID 46 (R): HA 3.733 3.733 3.818 -0.085 RESID 46 (R): C 176.750 176.750 178.004 -1.254 RESID 46 (R): CA 57.136 57.136 59.128 -1.992 RESID 46 (R): CB 28.590 28.590 30.096 -1.506 RESID 46 (R): H 8.246 8.246 7.932 0.314 RESID 47 (A): N 120.910 120.910 121.615 -0.705 RESID 47 (A): HA 3.048 3.048 3.765 -0.717 RESID 47 (A): C 177.810 177.810 179.409 -1.599 RESID 47 (A): CA 55.010 55.010 54.750 0.260 RESID 47 (A): CB 17.400 17.400 17.739 -0.339 RESID 47 (A): H 7.803 7.803 7.940 -0.137 RESID 48 (M): N 115.800 115.800 118.170 -2.370 RESID 48 (M): HA 2.568 2.568 3.479 -0.911 RESID 48 (M): C 177.790 177.790 177.752 0.038 RESID 48 (M): CA 58.910 58.910 58.955 -0.045 RESID 48 (M): CB 32.750 32.750 32.099 0.651 RESID 48 (M): H 7.148 7.148 7.630 -0.482 RESID 49 (D): N 121.130 121.130 120.352 0.778 RESID 49 (D): HA 4.326 4.326 4.253 0.073 RESID 49 (D): C 178.960 178.960 178.965 -0.005 RESID 49 (D): CA 57.330 57.330 57.740 -0.410 RESID 49 (D): CB 40.180 40.180 40.679 -0.499 RESID 49 (D): H 7.656 7.656 7.902 -0.246 RESID 50 (V): N 122.030 122.030 120.144 1.886 RESID 50 (V): HA 3.150 3.150 3.559 -0.409 RESID 50 (V): C 176.610 176.610 177.967 -1.357 RESID 50 (V): CA 66.980 66.980 66.328 0.652 RESID 50 (V): CB 30.450 30.450 31.680 -1.230 RESID 50 (V): H 8.506 8.506 8.238 0.268 RESID 51 (F): N 120.010 120.010 120.493 -0.483 RESID 51 (F): HA 3.701 3.701 4.180 -0.479 RESID 51 (F): C 176.990 176.990 177.117 -0.127 RESID 51 (F): CA 61.610 61.610 61.474 0.136 RESID 51 (F): CB 39.350 39.350 39.264 0.086 RESID 51 (F): H 8.236 8.236 8.427 -0.191 RESID 52 (H): N 114.400 114.400 117.213 -2.813 RESID 52 (H): HA 4.322 4.322 4.546 -0.224 RESID 52 (H): C 179.389 179.389 178.403 0.986 RESID 52 (H): CA 59.670 59.670 59.122 0.548 RESID 52 (H): CB 28.380 28.380 30.032 -1.652 RESID 52 (H): H 7.595 7.595 8.032 -0.437 RESID 53 (N): N 125.300 125.300 119.715 5.585 RESID 53 (N): HA 4.346 4.346 4.563 -0.217 RESID 53 (N): C 177.560 177.560 177.005 0.555 RESID 53 (N): CA 56.260 56.260 55.727 0.533 RESID 53 (N): CB 38.020 38.020 38.277 -0.257 RESID 53 (N): H 9.216 9.216 8.721 0.495 RESID 54 (L): N 117.070 117.070 117.633 -0.563 RESID 54 (L): HA 4.114 4.114 4.295 -0.181 RESID 54 (L): C 175.780 175.780 175.974 -0.194 RESID 54 (L): CA 54.400 54.400 55.248 -0.848 RESID 54 (L): CB 42.810 42.810 42.146 0.664 RESID 54 (L): H 8.270 8.270 7.747 0.523 RESID 55 (K): N 116.580 116.580 114.939 1.641 RESID 55 (K): HA 3.954 3.954 4.090 -0.136 RESID 55 (K): C 177.650 177.650 177.571 0.079 RESID 55 (K): CA 56.630 56.630 57.227 -0.597 RESID 55 (K): CB 28.110 28.110 29.699 -1.589 RESID 55 (K): H 7.953 7.953 7.580 0.373 RESID 56 (M): N 114.460 114.460 117.315 -2.855 RESID 56 (M): HA 3.624 3.624 3.955 -0.331 RESID 56 (M): C 174.010 174.010 176.778 -2.768 RESID 56 (M): CA 56.800 56.800 59.502 -2.702 RESID 56 (M): CB 28.620 28.620 31.919 -3.299 RESID 56 (M): H 7.496 7.496 7.803 -0.307 RESID 57 (D): N 113.610 113.610 117.572 -3.962 RESID 57 (D): HA 4.490 4.490 4.883 -0.393 RESID 57 (D): C 176.060 176.060 176.785 -0.725 RESID 57 (D): CA 53.030 53.030 54.977 -1.947 RESID 57 (D): CB 38.940 38.940 39.790 -0.850 RESID 57 (D): H 8.921 8.921 8.489 0.432 RESID 58 (N): N 119.880 119.880 119.574 0.306 RESID 58 (N): HA 4.885 4.885 4.717 0.168 RESID 58 (N): C 174.060 174.060 174.065 -0.005 RESID 58 (N): CA 52.190 52.190 53.209 -1.019 RESID 58 (N): CB 37.230 37.230 37.834 -0.604 RESID 58 (N): H 7.070 7.070 7.560 -0.490 RESID 59 (T): N 108.570 108.570 117.802 -9.232 RESID 59 (T): HA 4.449 4.449 4.533 -0.084 RESID 59 (T): C 175.810 175.810 174.671 1.139 RESID 59 (T): CA 59.600 59.600 60.803 -1.203 RESID 59 (T): CB 70.900 70.900 71.717 -0.817 RESID 59 (T): H 7.636 7.636 7.731 -0.095 RESID 60 (K): N 126.400 126.400 128.310 -1.910 RESID 60 (K): HA 3.923 3.923 4.068 -0.145 RESID 60 (K): C 179.030 179.030 176.712 2.318 RESID 60 (K): CA 59.600 59.600 59.061 0.539 RESID 60 (K): CB 32.480 32.480 32.232 0.248 RESID 60 (K): H 10.322 10.322 8.779 1.543 RESID 61 (L): N 114.780 114.780 116.283 -1.503 RESID 61 (L): HA 4.430 4.430 4.430 0.000 RESID 61 (L): C 175.660 175.660 175.857 -0.197 RESID 61 (L): CA 52.830 52.830 54.348 -1.518 RESID 61 (L): CB 40.470 40.470 42.247 -1.777 RESID 61 (L): H 8.555 8.555 7.978 0.577 RESID 62 (Q): N 116.490 116.490 114.671 1.819 RESID 62 (Q): HA 3.715 3.715 4.029 -0.314 RESID 62 (Q): C 175.060 175.060 174.267 0.793 RESID 62 (Q): CA 56.440 56.440 56.342 0.098 RESID 62 (Q): CB 26.480 26.480 26.454 0.026 RESID 62 (Q): H 7.526 7.526 7.527 -0.001 RESID 63 (N): N 114.760 114.760 114.319 0.441 RESID 63 (N): HA 4.352 4.352 4.843 -0.491 RESID 63 (N): C 173.790 173.790 175.167 -1.377 RESID 63 (N): CA 50.680 50.680 52.397 -1.717 RESID 63 (N): CB 35.110 35.110 39.313 -4.203 RESID 63 (N): H 8.243 8.243 8.271 -0.028 RESID 64 (G): N 105.820 105.820 108.510 -2.690 RESID 64 (G): C 172.650 172.650 172.981 -0.331 RESID 64 (G): CA 44.136 44.136 45.371 -1.235 RESID 64 (G): H 8.618 8.618 8.606 0.012 RESID 65 (V): N 120.490 120.490 124.977 -4.487 RESID 65 (V): HA 4.814 4.814 4.951 -0.137 RESID 65 (V): C 172.610 172.610 174.333 -1.723 RESID 65 (V): CA 60.890 60.890 61.188 -0.298 RESID 65 (V): CB 35.570 35.570 35.000 0.570 RESID 65 (V): H 9.053 9.053 9.174 -0.121 RESID 66 (L): N 127.740 127.740 128.722 -0.982 RESID 66 (L): HA 5.097 5.097 5.231 -0.134 RESID 66 (L): C 175.120 175.120 175.082 0.038 RESID 66 (L): CA 51.870 51.870 53.452 -1.581 RESID 66 (L): CB 47.520 47.520 46.030 1.490 RESID 66 (L): H 9.245 9.245 9.495 -0.250 RESID 67 (I): N 126.030 126.030 128.336 -2.306 RESID 67 (I): HA 4.484 4.484 4.706 -0.222 RESID 67 (I): C 173.290 173.290 175.006 -1.716 RESID 67 (I): CA 61.090 61.090 60.536 0.554 RESID 67 (I): CB 37.480 37.480 37.447 0.033 RESID 67 (I): H 8.974 8.974 9.106 -0.132 RESID 68 (Y): N 129.400 129.400 130.475 -1.075 RESID 68 (Y): HA 4.887 4.887 5.062 -0.175 RESID 68 (Y): C 174.140 174.140 173.967 0.173 RESID 68 (Y): CA 56.990 56.990 57.770 -0.780 RESID 68 (Y): CB 40.790 40.790 39.355 1.435 RESID 68 (Y): H 8.999 8.999 8.928 0.071 RESID 69 (V): N 126.790 126.790 128.436 -1.646 RESID 69 (V): HA 4.401 4.401 4.518 -0.117 RESID 69 (V): C 172.350 172.350 173.567 -1.217 RESID 69 (V): CA 60.810 60.810 60.461 0.349 RESID 69 (V): CB 34.360 34.360 34.763 -0.403 RESID 69 (V): H 8.378 8.378 8.935 -0.557 RESID 70 (A): N 129.770 129.770 129.990 -0.220 RESID 70 (A): HA 4.592 4.592 5.091 -0.499 RESID 70 (A): C 177.620 177.620 177.911 -0.291 RESID 70 (A): CA 49.210 49.210 49.885 -0.675 RESID 70 (A): CB 17.470 17.470 19.131 -1.661 RESID 70 (A): H 8.078 8.078 8.669 -0.591 RESID 71 (V): N 120.880 120.880 119.389 1.491 RESID 71 (V): HA 2.847 2.847 3.702 -0.855 RESID 71 (V): C 178.310 178.310 176.603 1.707 RESID 71 (V): CA 66.030 66.030 64.244 1.786 RESID 71 (V): CB 32.110 32.110 31.191 0.919 RESID 71 (V): H 8.597 8.597 8.427 0.170 RESID 72 (E): N 119.350 119.350 122.205 -2.855 RESID 72 (E): HA 3.955 3.955 4.249 -0.294 RESID 72 (E): C 177.650 177.650 178.008 -0.358 RESID 72 (E): CA 59.260 59.260 58.639 0.621 RESID 72 (E): CB 28.940 28.940 29.847 -0.907 RESID 72 (E): H 9.107 9.107 8.152 0.955 RESID 73 (D): N 115.250 115.250 117.547 -2.297 RESID 73 (D): HA 4.544 4.544 4.654 -0.110 RESID 73 (D): C 175.460 175.460 176.037 -0.577 RESID 73 (D): CA 54.030 54.030 54.229 -0.199 RESID 73 (D): CB 41.350 41.350 41.029 0.321 RESID 73 (D): H 7.039 7.039 7.852 -0.813 RESID 74 (K): N 115.850 115.850 117.493 -1.643 RESID 74 (K): HA 3.502 3.502 3.974 -0.472 RESID 74 (K): C 174.920 174.920 175.789 -0.869 RESID 74 (K): CA 57.180 57.180 57.642 -0.462 RESID 74 (K): CB 29.100 29.100 31.271 -2.171 RESID 74 (K): H 8.012 8.012 8.315 -0.303 RESID 75 (T): N 111.710 111.710 108.729 2.981 RESID 75 (T): HA 4.725 4.725 4.866 -0.141 RESID 75 (T): C 172.150 172.150 173.060 -0.910 RESID 75 (T): CA 60.740 60.740 60.228 0.512 RESID 75 (T): CB 70.900 70.900 71.180 -0.279 RESID 75 (T): H 7.763 7.763 7.638 0.125 RESID 76 (F): N 117.220 117.220 116.595 0.625 RESID 76 (F): HA 5.968 5.968 5.589 0.379 RESID 76 (F): C 173.250 173.250 173.478 -0.228 RESID 76 (F): CA 54.920 54.920 55.866 -0.946 RESID 76 (F): CB 42.780 42.780 41.723 1.057 RESID 76 (F): H 7.992 7.992 8.125 -0.133 RESID 77 (V): N 120.030 120.030 121.446 -1.416 RESID 77 (V): HA 4.015 4.015 4.494 -0.479 RESID 77 (V): C 173.310 173.310 174.386 -1.076 RESID 77 (V): CA 60.840 60.840 61.105 -0.265 RESID 77 (V): CB 37.410 37.410 35.911 1.499 RESID 77 (V): H 9.447 9.447 9.302 0.145 RESID 78 (I): N 125.240 125.240 126.166 -0.926 RESID 78 (I): HA 4.433 4.433 5.026 -0.593 RESID 78 (I): C 174.090 174.090 175.570 -1.480 RESID 78 (I): CA 60.081 60.081 59.932 0.149 RESID 78 (I): CB 38.340 38.340 39.955 -1.615 RESID 78 (I): H 8.155 8.155 8.539 -0.384 RESID 79 (Y): N 130.130 130.130 129.441 0.689 RESID 79 (Y): HA 4.422 4.422 5.109 -0.687 RESID 79 (Y): C 172.740 172.740 174.003 -1.263 RESID 79 (Y): CA 57.390 57.390 57.195 0.195 RESID 79 (Y): CB 40.820 40.820 42.956 -2.136 RESID 79 (Y): H 9.328 9.328 9.405 -0.077 RESID 80 (G): N 114.140 114.140 112.129 2.011 RESID 80 (G): C 171.090 171.090 172.591 -1.501 RESID 80 (G): CA 42.860 42.860 44.252 -1.392 RESID 80 (G): H 7.837 7.837 7.719 0.118 RESID 81 (D): N 115.660 115.660 121.015 -5.355 RESID 81 (D): HA 4.248 4.248 4.407 -0.159 RESID 81 (D): C 176.980 176.980 177.984 -1.004 RESID 81 (D): CA 51.950 51.950 54.448 -2.498 RESID 81 (D): CB 41.260 41.260 42.358 -1.098 RESID 81 (D): H 7.633 7.633 8.423 -0.790 RESID 82 (K): N 120.470 120.470 121.568 -1.098 RESID 82 (K): HA 3.764 3.764 3.917 -0.153 RESID 82 (K): C 176.350 176.350 178.825 -2.475 RESID 82 (K): CA 59.290 59.290 59.664 -0.374 RESID 82 (K): CB 33.720 33.720 32.490 1.230 RESID 82 (K): H 9.212 9.212 8.545 0.667 RESID 83 (G): N 105.260 105.260 107.705 -2.445 RESID 83 (G): C 176.540 176.540 175.995 0.545 RESID 83 (G): CA 46.260 46.260 47.226 -0.966 RESID 83 (G): H 8.367 8.367 7.996 0.371 RESID 84 (I): N 117.510 117.510 123.070 -5.560 RESID 84 (I): HA 3.644 3.644 3.657 -0.013 RESID 84 (I): C 177.010 177.010 177.919 -0.909 RESID 84 (I): CA 63.636 63.636 65.207 -1.571 RESID 84 (I): CB 38.820 38.820 38.051 0.769 RESID 84 (I): H 7.040 7.040 7.378 -0.338 RESID 85 (N): N 117.400 117.400 117.131 0.269 RESID 85 (N): HA 4.115 4.115 4.496 -0.381 RESID 85 (N): C 176.600 176.600 176.867 -0.267 RESID 85 (N): CA 55.840 55.840 55.474 0.366 RESID 85 (N): CB 37.720 37.720 37.855 -0.135 RESID 85 (N): H 7.351 7.351 8.012 -0.661 RESID 86 (D): N 115.890 115.890 118.119 -2.229 RESID 86 (D): HA 4.391 4.391 4.659 -0.268 RESID 86 (D): C 177.240 177.240 177.365 -0.125 RESID 86 (D): CA 56.260 56.260 55.834 0.426 RESID 86 (D): CB 41.200 41.200 41.232 -0.032 RESID 86 (D): H 8.377 8.377 8.286 0.091 RESID 87 (V): N 109.640 109.640 113.028 -3.388 RESID 87 (V): HA 4.473 4.473 4.404 0.069 RESID 87 (V): C 175.780 175.780 176.002 -0.222 RESID 87 (V): CA 61.320 61.320 62.747 -1.427 RESID 87 (V): CB 34.170 34.170 33.834 0.336 RESID 87 (V): H 7.196 7.196 7.535 -0.339 RESID 88 (V): N 113.200 113.200 115.127 -1.927 RESID 88 (V): HA 3.789 3.789 4.144 -0.355 RESID 88 (V): C 175.760 175.760 174.927 0.833 RESID 88 (V): CA 60.640 60.640 60.033 0.607 RESID 88 (V): CB 32.970 32.970 33.732 -0.762 RESID 88 (V): H 6.921 6.921 7.789 -0.868 RESID 89 (S): N 114.460 114.460 116.375 -1.915 RESID 89 (S): HA 4.546 4.546 4.754 -0.208 RESID 89 (S): C 175.720 175.720 174.628 1.092 RESID 89 (S): CA 57.330 57.330 56.921 0.409 RESID 89 (S): CB 64.500 64.500 66.195 -1.695 RESID 89 (S): H 7.738 7.738 8.402 -0.664 RESID 90 (D): N 120.250 120.250 121.656 -1.406 RESID 90 (D): HA 4.361 4.361 4.294 0.067 RESID 90 (D): C 176.630 176.630 177.548 -0.918 RESID 90 (D): CA 57.050 57.050 57.329 -0.279 RESID 90 (D): CB 40.540 40.540 40.434 0.106 RESID 90 (D): H 8.687 8.687 8.788 -0.101 RESID 91 (D): N 116.800 116.800 117.443 -0.643 RESID 91 (D): HA 4.605 4.605 4.770 -0.165 RESID 91 (D): C 177.610 177.610 177.825 -0.215 RESID 91 (D): CA 52.890 52.890 56.288 -3.398 RESID 91 (D): CB 40.230 40.230 40.019 0.211 RESID 91 (D): H 8.250 8.250 8.696 -0.446 RESID 92 (F): N 122.130 122.130 121.328 0.802 RESID 92 (F): HA 3.857 3.857 4.464 -0.607 RESID 92 (F): C 177.040 177.040 176.429 0.611 RESID 92 (F): CA 61.910 61.910 60.338 1.572 RESID 92 (F): CB 40.696 40.696 39.726 0.970 RESID 92 (F): H 7.564 7.564 7.662 -0.098 RESID 93 (W): N 113.980 113.980 119.330 -5.350 RESID 93 (W): HA 4.726 4.726 4.514 0.212 RESID 93 (W): C 176.420 176.420 177.683 -1.263 RESID 93 (W): CA 56.020 56.020 59.333 -3.313 RESID 93 (W): CB 29.990 29.990 29.349 0.640 RESID 93 (W): H 8.532 8.532 7.754 0.778 RESID 94 (D): N 122.120 122.120 120.193 1.927 RESID 94 (D): HA 4.228 4.228 4.355 -0.127 RESID 94 (D): C 178.550 178.550 178.664 -0.114 RESID 94 (D): CA 59.120 59.120 58.097 1.023 RESID 94 (D): CB 39.140 39.140 40.333 -1.193 RESID 94 (D): H 7.904 7.904 8.327 -0.423 RESID 95 (T): N 111.200 111.200 115.850 -4.650 RESID 95 (T): HA 4.004 4.004 3.989 0.015 RESID 95 (T): C 177.630 177.630 176.576 1.054 RESID 95 (T): CA 65.560 65.560 66.413 -0.853 RESID 95 (T): CB 68.230 68.230 68.587 -0.357 RESID 95 (T): H 8.559 8.559 8.057 0.502 RESID 96 (T): N 123.230 123.230 118.640 4.590 RESID 96 (T): HA 3.725 3.725 3.887 -0.162 RESID 96 (T): C 175.410 175.410 176.383 -0.973 RESID 96 (T): CA 68.286 68.286 66.831 1.455 RESID 96 (T): CB 68.200 68.200 68.446 -0.246 RESID 96 (T): H 7.991 7.991 7.517 0.474 RESID 97 (R): N 119.960 119.960 121.161 -1.201 RESID 97 (R): HA 3.829 3.829 3.975 -0.146 RESID 97 (R): C 178.320 178.320 178.599 -0.279 RESID 97 (R): CA 60.390 60.390 60.139 0.251 RESID 97 (R): CB 29.870 29.870 30.189 -0.320 RESID 97 (R): H 8.825 8.825 7.937 0.888 RESID 98 (N): N 115.680 115.680 118.629 -2.949 RESID 98 (N): HA 4.390 4.390 4.507 -0.117 RESID 98 (N): C 176.620 176.620 177.518 -0.898 RESID 98 (N): CA 56.050 56.050 56.344 -0.295 RESID 98 (N): CB 38.220 38.220 38.408 -0.188 RESID 98 (N): H 8.508 8.508 8.579 -0.071 RESID 99 (A): N 120.830 120.830 123.353 -2.523 RESID 99 (A): HA 4.020 4.020 3.957 0.063 RESID 99 (A): C 179.800 179.800 179.325 0.475 RESID 99 (A): CA 54.770 54.770 55.151 -0.381 RESID 99 (A): CB 18.110 18.110 18.558 -0.448 RESID 99 (A): H 7.447 7.447 7.988 -0.541 RESID 100 (I): N 116.240 116.240 119.383 -3.143 RESID 100 (I): HA 3.203 3.203 3.689 -0.486 RESID 100 (I): C 178.050 178.050 177.867 0.183 RESID 100 (I): CA 64.550 64.550 65.077 -0.527 RESID 100 (I): CB 37.640 37.640 37.364 0.276 RESID 100 (I): H 7.339 7.339 7.860 -0.521 RESID 101 (Q): N 118.750 118.750 119.837 -1.087 RESID 101 (Q): HA 3.917 3.917 3.792 0.125 RESID 101 (Q): C 177.870 177.870 178.554 -0.684 RESID 101 (Q): CA 59.200 59.200 59.384 -0.184 RESID 101 (Q): CB 28.860 28.860 28.908 -0.048 RESID 101 (Q): H 8.359 8.359 8.160 0.199 RESID 102 (L): N 117.790 117.790 119.467 -1.677 RESID 102 (L): HA 3.951 3.951 4.063 -0.112 RESID 102 (L): C 179.550 179.550 179.529 0.021 RESID 102 (L): CA 58.190 58.190 58.069 0.121 RESID 102 (L): CB 42.320 42.320 41.655 0.665 RESID 102 (L): H 8.119 8.119 8.445 -0.326 RESID 103 (Q): N 113.650 113.650 118.078 -4.428 RESID 103 (Q): HA 4.426 4.426 4.181 0.245 RESID 103 (Q): C 179.680 179.680 178.919 0.761 RESID 103 (Q): CA 56.550 56.550 58.283 -1.733 RESID 103 (Q): CB 27.480 27.480 28.932 -1.452 RESID 103 (Q): H 6.636 6.636 7.562 -0.926 RESID 104 (F): N 123.740 123.740 121.102 2.638 RESID 104 (F): HA 3.895 3.895 4.326 -0.431 RESID 104 (F): C 180.130 180.130 177.817 2.313 RESID 104 (F): CA 59.760 59.760 61.578 -1.818 RESID 104 (F): CB 36.620 36.620 38.843 -2.223 RESID 104 (F): H 9.161 9.161 8.863 0.298 RESID 105 (K): N 119.280 119.280 118.094 1.186 RESID 105 (K): HA 4.126 4.126 4.096 0.030 RESID 105 (K): C 177.290 177.290 178.309 -1.019 RESID 105 (K): CA 58.913 58.913 58.843 0.070 RESID 105 (K): CB 31.920 31.920 32.312 -0.392 RESID 105 (K): H 8.519 8.519 8.332 0.187 RESID 106 (Q): N 114.530 114.530 115.686 -1.156 RESID 106 (Q): HA 4.415 4.415 4.238 0.177 RESID 106 (Q): C 175.450 175.450 177.010 -1.560 RESID 106 (Q): CA 54.850 54.850 56.781 -1.931 RESID 106 (Q): CB 30.010 30.010 29.834 0.176 RESID 106 (Q): H 6.934 6.934 7.558 -0.624 RESID 107 (G): N 106.800 106.800 106.191 0.609 RESID 107 (G): C 173.140 173.140 173.707 -0.567 RESID 107 (G): CA 44.930 44.930 44.503 0.427 RESID 107 (G): H 7.722 7.722 8.277 -0.555 RESID 108 (N): N 120.230 120.230 120.913 -0.683 RESID 108 (N): HA 4.827 4.827 4.679 0.148 RESID 108 (N): C 174.820 174.820 175.170 -0.350 RESID 108 (N): CA 50.520 50.520 50.473 0.047 RESID 108 (N): CB 37.090 37.090 37.308 -0.218 RESID 108 (N): H 7.654 7.654 7.705 -0.051 RESID 109 (F): N 122.130 122.130 125.434 -3.304 RESID 109 (F): HA 4.038 4.038 3.520 0.518 RESID 109 (F): C 177.270 177.270 177.535 -0.265 RESID 109 (F): CA 60.670 60.670 58.523 2.147 RESID 109 (F): CB 38.220 38.220 38.011 0.209 RESID 109 (F): H 7.231 7.231 7.708 -0.477 RESID 110 (K): N 118.670 118.670 120.328 -1.658 RESID 110 (K): HA 3.610 3.610 3.846 -0.236 RESID 110 (K): C 177.680 177.680 178.341 -0.661 RESID 110 (K): CA 60.050 60.050 60.260 -0.210 RESID 110 (K): CB 29.680 29.680 32.066 -2.385 RESID 110 (K): H 8.727 8.727 8.054 0.673 RESID 111 (Q): N 117.980 117.980 118.603 -0.623 RESID 111 (Q): HA 3.491 3.491 4.066 -0.575 RESID 111 (Q): C 177.640 177.640 178.120 -0.480 RESID 111 (Q): CA 57.530 57.530 58.797 -1.268 RESID 111 (Q): CB 28.460 28.460 28.620 -0.160 RESID 111 (Q): H 8.442 8.442 8.639 -0.197 RESID 112 (G): N 103.740 103.740 107.703 -3.963 RESID 112 (G): C 173.970 173.970 176.540 -2.570 RESID 112 (G): CA 48.730 48.730 47.194 1.536 RESID 112 (G): H 8.196 8.196 8.137 0.059 RESID 113 (L): N 119.640 119.640 122.697 -3.057 RESID 113 (L): HA 3.868 3.868 4.033 -0.165 RESID 113 (L): C 177.480 177.480 178.770 -1.290 RESID 113 (L): CA 58.150 58.150 57.593 0.557 RESID 113 (L): CB 41.920 41.920 42.064 -0.144 RESID 113 (L): H 7.614 7.614 7.881 -0.267 RESID 114 (V): N 118.510 118.510 121.148 -2.638 RESID 114 (V): HA 3.269 3.269 3.477 -0.208 RESID 114 (V): C 177.330 177.330 177.965 -0.635 RESID 114 (V): CA 67.787 67.787 67.454 0.333 RESID 114 (V): CB 31.600 31.600 31.537 0.063 RESID 114 (V): H 8.284 8.284 8.434 -0.150 RESID 115 (D): N 119.440 119.440 119.479 -0.039 RESID 115 (D): HA 4.261 4.261 4.398 -0.137 RESID 115 (D): C 179.840 179.840 178.861 0.979 RESID 115 (D): CA 56.950 56.950 57.283 -0.333 RESID 115 (D): CB 39.840 39.840 40.084 -0.244 RESID 115 (D): H 8.724 8.724 8.702 0.022 RESID 116 (G): N 107.280 107.280 108.605 -1.325 RESID 116 (G): C 174.130 174.130 176.197 -2.067 RESID 116 (G): CA 47.190 47.190 47.027 0.163 RESID 116 (G): H 8.370 8.370 7.737 0.633 RESID 117 (I): N 123.350 123.350 122.452 0.898 RESID 117 (I): HA 3.307 3.307 3.583 -0.276 RESID 117 (I): C 176.750 176.750 177.440 -0.690 RESID 117 (I): CA 66.168 66.168 65.490 0.678 RESID 117 (I): CB 37.760 37.760 37.911 -0.151 RESID 117 (I): H 8.573 8.573 8.411 0.162 RESID 118 (E): N 119.220 119.220 120.573 -1.353 RESID 118 (E): HA 4.003 4.003 3.873 0.130 RESID 118 (E): C 180.600 180.600 178.855 1.745 RESID 118 (E): CA 59.472 59.472 59.861 -0.389 RESID 118 (E): CB 29.310 29.310 29.473 -0.163 RESID 118 (E): H 7.998 7.998 8.511 -0.513 RESID 119 (K): N 118.270 118.270 119.376 -1.106 RESID 119 (K): HA 3.897 3.897 4.032 -0.135 RESID 119 (K): C 179.040 179.040 178.888 0.152 RESID 119 (K): CA 58.090 58.090 58.960 -0.870 RESID 119 (K): CB 31.340 31.340 32.436 -1.096 RESID 119 (K): H 7.846 7.846 8.014 -0.168 RESID 120 (A): N 125.280 125.280 122.509 2.771 RESID 120 (A): HA 4.195 4.195 3.913 0.282 RESID 120 (A): C 180.230 180.230 179.487 0.743 RESID 120 (A): CA 55.040 55.040 55.035 0.005 RESID 120 (A): CB 17.380 17.380 18.315 -0.935 RESID 120 (A): H 9.092 9.092 8.226 0.866 RESID 121 (G): N 104.130 104.130 106.586 -2.456 RESID 121 (G): C 174.930 174.930 176.065 -1.135 RESID 121 (G): CA 47.590 47.590 47.096 0.494 RESID 121 (G): H 8.606 8.606 8.565 0.041 RESID 122 (M): N 117.000 117.000 121.755 -4.755 RESID 122 (M): HA 4.183 4.183 4.230 -0.047 RESID 122 (M): C 178.500 178.500 177.895 0.605 RESID 122 (M): CA 57.470 57.470 57.733 -0.263 RESID 122 (M): CB 32.200 32.200 32.003 0.197 RESID 122 (M): H 7.284 7.284 7.703 -0.419 RESID 123 (A): N 124.060 124.060 123.427 0.633 RESID 123 (A): HA 4.076 4.076 4.292 -0.216 RESID 123 (A): C 180.880 180.880 180.289 0.591 RESID 123 (A): CA 54.760 54.760 55.034 -0.274 RESID 123 (A): CB 17.590 17.590 18.153 -0.563 RESID 123 (A): H 8.308 8.308 7.824 0.484 RESID 124 (L): N 117.060 117.060 120.718 -3.658 RESID 124 (L): HA 4.270 4.270 4.279 -0.009 RESID 124 (L): C 179.170 179.170 179.078 0.092 RESID 124 (L): CA 57.840 57.840 58.097 -0.257 RESID 124 (L): CB 42.920 42.920 41.803 1.117 RESID 124 (L): H 8.871 8.871 8.825 0.046 RESID 125 (A): N 120.950 120.950 120.118 0.832 RESID 125 (A): HA 3.956 3.956 4.484 -0.528 RESID 125 (A): C 177.740 177.740 179.310 -1.570 RESID 125 (A): CA 55.220 55.220 54.536 0.684 RESID 125 (A): CB 19.180 19.180 18.412 0.768 RESID 125 (A): H 7.829 7.829 8.603 -0.774 RESID 126 (K): N 113.320 113.320 118.343 -5.023 RESID 126 (K): HA 3.798 3.798 4.131 -0.333 RESID 126 (K): C 176.550 176.550 177.993 -1.443 RESID 126 (K): CA 58.490 58.490 58.671 -0.181 RESID 126 (K): CB 32.620 32.620 32.611 0.009 RESID 126 (K): H 6.971 6.971 8.020 -1.049 RESID 127 (Y): N 113.850 113.850 116.896 -3.046 RESID 127 (Y): HA 4.067 4.067 4.245 -0.178 RESID 127 (Y): C 174.390 174.390 176.077 -1.687 RESID 127 (Y): CA 58.770 58.770 60.388 -1.618 RESID 127 (Y): CB 41.930 41.930 39.594 2.336 RESID 127 (Y): H 6.817 6.817 7.681 -0.864 RESID 128 (F): N 116.130 116.130 117.229 -1.099 RESID 128 (F): HA 4.907 4.907 5.030 -0.123 RESID 128 (F): C 172.450 172.450 173.742 -1.292 RESID 128 (F): CA 55.003 55.003 54.964 0.039 RESID 128 (F): CB 38.550 38.550 40.040 -1.490 RESID 128 (F): H 8.688 8.688 8.666 0.022 RESID 129 (P): HA 4.680 4.680 4.703 -0.023 RESID 129 (P): C 175.720 175.720 176.701 -0.981 RESID 129 (P): CA 63.382 63.382 62.521 0.861 RESID 129 (P): CB 31.810 31.810 32.212 -0.402 RESID 130 (W): N 123.170 123.170 128.463 -5.293 RESID 130 (W): HA 4.031 4.031 4.516 -0.485 RESID 130 (W): C 175.310 175.310 175.649 -0.339 RESID 130 (W): CA 59.510 59.510 58.855 0.655 RESID 130 (W): CB 29.300 29.300 30.404 -1.104 RESID 130 (W): H 7.910 7.910 8.519 -0.609 RESID 131 (K): N 127.060 127.060 124.852 2.208 RESID 131 (K): HA 4.260 4.260 4.302 -0.042 RESID 131 (K): C 174.450 174.450 176.271 -1.821 RESID 131 (K): CA 53.240 53.240 54.017 -0.777 RESID 131 (K): CB 35.250 35.250 34.757 0.493 RESID 131 (K): H 8.097 8.097 7.468 0.629 RESID 132 (K): N 116.250 116.250 122.481 -6.231 RESID 132 (K): HA 3.398 3.398 3.516 -0.118 RESID 132 (K): C 176.550 176.550 176.242 0.308 RESID 132 (K): CA 58.140 58.140 58.336 -0.195 RESID 132 (K): CB 31.880 31.880 32.144 -0.264 RESID 132 (K): H 7.761 7.761 8.456 -0.695 RESID 133 (D): N 116.600 116.600 118.470 -1.870 RESID 133 (D): HA 4.351 4.351 4.681 -0.330 RESID 133 (D): C 175.320 175.320 175.415 -0.095 RESID 133 (D): CA 52.520 52.520 53.872 -1.352 RESID 133 (D): CB 38.720 38.720 40.168 -1.448 RESID 133 (D): H 7.633 7.633 7.861 -0.228 RESID 134 (D): N 119.140 119.140 121.098 -1.958 RESID 134 (D): HA 3.989 3.989 4.504 -0.515 RESID 134 (D): C 175.500 175.500 176.070 -0.570 RESID 134 (D): CA 56.410 56.410 54.367 2.043 RESID 134 (D): CB 42.740 42.740 41.789 0.951 RESID 134 (D): H 7.251 7.251 7.193 0.058 RESID 135 (I): N 123.230 123.230 118.789 4.441 RESID 135 (I): HA 4.301 4.301 4.623 -0.322 RESID 135 (I): C 176.300 176.300 174.000 2.300 RESID 135 (I): CA 58.640 58.640 59.397 -0.757 RESID 135 (I): CB 40.800 40.800 41.176 -0.376 RESID 135 (I): H 8.351 8.351 7.929 0.422 RESID 136 (D): N 131.670 131.670 121.024 10.646 RESID 136 (D): HA 5.640 5.640 4.828 0.812 RESID 136 (D): C 176.150 176.150 175.773 0.377 RESID 136 (D): CA 52.560 52.560 53.854 -1.294 RESID 136 (D): CB 38.180 38.180 42.088 -3.908 RESID 136 (D): H 9.036 9.036 8.226 0.810 RESID 137 (E): N 125.270 125.270 123.878 1.392 RESID 137 (E): HA 3.735 3.735 4.395 -0.660 RESID 137 (E): C 176.110 176.110 176.162 -0.052 RESID 137 (E): CA 59.490 59.490 57.246 2.244 RESID 137 (E): CB 32.880 32.880 30.474 2.406 RESID 137 (E): H 8.435 8.435 9.213 -0.778 RESID 138 (L): N 117.210 117.210 121.369 -4.159 RESID 138 (L): HA 4.960 4.960 4.748 0.212 RESID 138 (L): C 173.560 173.560 174.634 -1.074 RESID 138 (L): CA 50.310 50.310 51.526 -1.216 RESID 138 (L): CB 41.350 41.350 43.226 -1.876 RESID 138 (L): H 8.308 8.308 7.616 0.692 RESID 139 (P): HA 4.335 4.335 4.621 -0.286 RESID 139 (P): C 177.700 177.700 176.591 1.109 RESID 139 (P): CA 62.550 62.550 62.167 0.383 RESID 139 (P): CB 32.520 32.520 33.080 -0.560 RESID 140 (N): N 120.930 120.930 117.750 3.180 RESID 140 (N): HA 4.730 4.730 4.462 0.268 RESID 140 (N): C 174.460 174.460 175.383 -0.923 RESID 140 (N): CA 52.790 52.790 53.832 -1.042 RESID 140 (N): CB 38.520 38.520 38.072 0.448 RESID 140 (N): H 9.213 9.213 8.636 0.577 RESID 141 (T): N 107.730 107.730 110.761 -3.031 RESID 141 (T): HA 3.853 3.853 4.232 -0.379 RESID 141 (T): C 176.410 176.410 174.765 1.645 RESID 141 (T): CA 61.560 61.560 61.356 0.204 RESID 141 (T): CB 69.450 69.450 69.948 -0.498 RESID 141 (T): H 7.003 7.003 7.346 -0.343 RESID 142 (I): N 129.530 129.530 124.340 5.190 RESID 142 (I): HA 3.976 3.976 4.192 -0.216 RESID 142 (I): C 176.020 176.020 176.095 -0.075 RESID 142 (I): CA 62.150 62.150 61.934 0.215 RESID 142 (I): CB 37.890 37.890 38.580 -0.690 RESID 142 (I): H 9.030 9.030 8.435 0.595 RESID 143 (S): N 124.630 124.630 122.785 1.845 RESID 143 (S): HA 4.481 4.481 4.725 -0.244 RESID 143 (S): C 172.920 172.920 172.392 0.528 RESID 143 (S): CA 57.120 57.120 57.474 -0.354 RESID 143 (S): CB 60.710 60.710 65.080 -4.370 RESID 143 (S): H 8.709 8.709 8.667 0.042 RESID 144 (K): N 126.170 126.170 124.523 1.647 RESID 144 (K): HA 4.954 4.954 4.755 0.199 RESID 144 (K): C 175.910 175.910 175.440 0.470 RESID 144 (K): CA 54.580 54.580 54.654 -0.074 RESID 144 (K): CB 35.170 35.170 35.653 -0.483 RESID 144 (K): H 8.043 8.043 8.389 -0.346 N HA C CA CB H RESID 4 (I): 3.302 -0.214 -0.358 0.068 -0.618 -0.109 RESID 5 (E): 2.554 0.115 -1.037 -0.891 -0.497 0.303 RESID 6 (E): 1.504 -0.151 0.692 0.606 0.058 0.153 RESID 7 (F): -2.842 -0.194 -0.825 0.707 0.063 -0.530 RESID 8 (L): -1.296 0.159 1.015 -0.231 0.482 0.001 RESID 9 (T): -2.674 0.067 -0.929 -2.236 0.998 0.957 RESID 10 (A): -3.042 0.119 2.070 0.035 -0.690 -0.059 RESID 11 (E): -1.542 -0.015 0.557 -0.039 -0.032 -0.126 RESID 12 (E): 3.354 -0.329 -0.986 0.228 0.942 -0.395 RESID 13 (E): -2.292 -0.407 -1.033 1.057 -0.478 0.419 RESID 14 (K): -0.913 -0.140 -1.414 0.261 0.280 -0.930 RESID 15 (A): -2.764 0.029 0.804 -0.501 -0.456 -0.153 RESID 16 (I): 0.844 -0.199 -1.100 0.854 -0.733 0.107 RESID 17 (V): -0.535 0.019 0.546 0.225 -0.251 -0.307 RESID 18 (D): 0.452 -0.090 -0.424 -0.783 -1.194 0.127 RESID 19 (A): 0.138 0.124 0.950 0.018 -0.539 0.112 RESID 20 (I): 4.085 -0.242 -1.297 1.555 0.513 0.383 RESID 21 (R): 1.123 -0.080 1.592 -0.544 -1.011 0.256 RESID 22 (D): 1.248 -0.331 1.880 1.672 -1.004 0.407 RESID 23 (A): 2.724 0.167 1.965 0.690 0.068 0.984 RESID 24 (E): 0.261 -0.106 0.018 1.840 0.131 0.439 RESID 25 (K): -1.169 -0.604 0.595 0.193 -0.747 -0.411 RESID 26 (N): -2.063 -0.086 0.012 -0.711 -1.584 -0.181 RESID 27 (T): 0.271 0.431 -2.636 -2.808 -0.113 -0.017 RESID 28 (S): 1.707 -0.175 2.261 0.464 0.206 -1.023 RESID 29 (G): 1.372 ----- -1.655 0.127 ----- 1.818 RESID 30 (E): -3.472 0.043 -1.507 -1.424 2.679 -1.581 RESID 31 (I): -1.489 0.812 0.899 -0.690 2.633 -0.551 RESID 32 (R): -3.588 0.220 0.100 0.334 -0.050 0.191 RESID 33 (V): -2.319 0.315 -0.129 -1.586 0.417 -0.016 RESID 34 (H): -1.055 0.299 -0.163 0.433 3.615 -0.746 RESID 35 (L): -3.800 -0.029 0.332 -1.788 -0.194 -0.420 RESID 36 (E): -8.861 -0.053 -1.034 -0.463 -1.671 -0.380 RESID 37 (K): -0.082 -0.355 -1.789 2.264 -0.107 0.548 RESID 38 (T): -2.281 -0.109 -1.494 -1.413 -0.249 -0.193 RESID 39 (S): -2.285 -0.184 1.171 -0.524 0.140 -0.387 RESID 40 (E): 2.716 -0.184 -0.456 0.879 0.058 0.310 RESID 41 (I): -1.317 0.126 0.240 -0.033 1.147 0.052 RESID 42 (D): 0.318 -0.518 0.377 1.375 1.014 -0.069 RESID 43 (V): -2.532 0.002 -1.981 -0.143 -0.963 -0.526 RESID 44 (F): 0.837 -0.233 0.468 0.820 0.139 -0.107 RESID 45 (D): 0.805 -0.001 -0.029 -0.724 -2.533 -1.115 RESID 46 (R): -0.272 -0.085 -1.254 -1.992 -1.506 0.314 RESID 47 (A): -0.705 -0.717 -1.599 0.260 -0.339 -0.137 RESID 48 (M): -2.370 -0.911 0.038 -0.045 0.651 -0.482 RESID 49 (D): 0.778 0.073 -0.005 -0.410 -0.499 -0.246 RESID 50 (V): 1.886 -0.409 -1.357 0.652 -1.230 0.268 RESID 51 (F): -0.483 -0.479 -0.127 0.136 0.086 -0.191 RESID 52 (H): -2.813 -0.224 0.986 0.548 -1.652 -0.437 RESID 53 (N): 5.585 -0.217 0.555 0.533 -0.257 0.495 RESID 54 (L): -0.563 -0.181 -0.194 -0.848 0.664 0.523 RESID 55 (K): 1.641 -0.136 0.079 -0.597 -1.589 0.373 RESID 56 (M): -2.855 -0.331 -2.768 -2.702 -3.299 -0.307 RESID 57 (D): -3.962 -0.393 -0.725 -1.947 -0.850 0.432 RESID 58 (N): 0.306 0.168 -0.005 -1.019 -0.604 -0.490 RESID 59 (T): -9.232 -0.084 1.139 -1.203 -0.817 -0.095 RESID 60 (K): -1.910 -0.145 2.318 0.539 0.248 1.543 RESID 61 (L): -1.503 0.000 -0.197 -1.518 -1.777 0.577 RESID 62 (Q): 1.819 -0.314 0.793 0.098 0.026 -0.001 RESID 63 (N): 0.441 -0.491 -1.377 -1.717 -4.203 -0.028 RESID 64 (G): -2.690 ----- -0.331 -1.235 ----- 0.012 RESID 65 (V): -4.487 -0.137 -1.723 -0.298 0.570 -0.121 RESID 66 (L): -0.982 -0.134 0.038 -1.581 1.490 -0.250 RESID 67 (I): -2.306 -0.222 -1.716 0.554 0.033 -0.132 RESID 68 (Y): -1.075 -0.175 0.173 -0.780 1.435 0.071 RESID 69 (V): -1.646 -0.117 -1.217 0.349 -0.403 -0.557 RESID 70 (A): -0.220 -0.499 -0.291 -0.675 -1.661 -0.591 RESID 71 (V): 1.491 -0.855 1.707 1.786 0.919 0.170 RESID 72 (E): -2.855 -0.294 -0.358 0.621 -0.907 0.955 RESID 73 (D): -2.297 -0.110 -0.577 -0.199 0.321 -0.813 RESID 74 (K): -1.643 -0.472 -0.869 -0.462 -2.171 -0.303 RESID 75 (T): 2.981 -0.141 -0.910 0.512 -0.279 0.125 RESID 76 (F): 0.625 0.379 -0.228 -0.946 1.057 -0.133 RESID 77 (V): -1.416 -0.479 -1.076 -0.265 1.499 0.145 RESID 78 (I): -0.926 -0.593 -1.480 0.149 -1.615 -0.384 RESID 79 (Y): 0.689 -0.687 -1.263 0.195 -2.136 -0.077 RESID 80 (G): 2.011 ----- -1.501 -1.392 ----- 0.118 RESID 81 (D): -5.355 -0.159 -1.004 -2.498 -1.098 -0.790 RESID 82 (K): -1.098 -0.153 -2.475 -0.374 1.230 0.667 RESID 83 (G): -2.445 ----- 0.545 -0.966 ----- 0.371 RESID 84 (I): -5.560 -0.013 -0.909 -1.571 0.769 -0.338 RESID 85 (N): 0.269 -0.381 -0.267 0.366 -0.135 -0.661 RESID 86 (D): -2.229 -0.268 -0.125 0.426 -0.032 0.091 RESID 87 (V): -3.388 0.069 -0.222 -1.427 0.336 -0.339 RESID 88 (V): -1.927 -0.355 0.833 0.607 -0.762 -0.868 RESID 89 (S): -1.915 -0.208 1.092 0.409 -1.695 -0.664 RESID 90 (D): -1.406 0.067 -0.918 -0.279 0.106 -0.101 RESID 91 (D): -0.643 -0.165 -0.215 -3.398 0.211 -0.446 RESID 92 (F): 0.802 -0.607 0.611 1.572 0.970 -0.098 RESID 93 (W): -5.350 0.212 -1.263 -3.313 0.640 0.778 RESID 94 (D): 1.927 -0.127 -0.114 1.023 -1.193 -0.423 RESID 95 (T): -4.650 0.015 1.054 -0.853 -0.357 0.502 RESID 96 (T): 4.590 -0.162 -0.973 1.455 -0.246 0.474 RESID 97 (R): -1.201 -0.146 -0.279 0.251 -0.320 0.888 RESID 98 (N): -2.949 -0.117 -0.898 -0.295 -0.188 -0.071 RESID 99 (A): -2.523 0.063 0.475 -0.381 -0.448 -0.541 RESID 100 (I): -3.143 -0.486 0.183 -0.527 0.276 -0.521 RESID 101 (Q): -1.087 0.125 -0.684 -0.184 -0.048 0.199 RESID 102 (L): -1.677 -0.112 0.021 0.121 0.665 -0.326 RESID 103 (Q): -4.428 0.245 0.761 -1.733 -1.452 -0.926 RESID 104 (F): 2.638 -0.431 2.313 -1.818 -2.223 0.298 RESID 105 (K): 1.186 0.030 -1.019 0.070 -0.392 0.187 RESID 106 (Q): -1.156 0.177 -1.560 -1.931 0.176 -0.624 RESID 107 (G): 0.609 ----- -0.567 0.427 ----- -0.555 RESID 108 (N): -0.683 0.148 -0.350 0.047 -0.218 -0.051 RESID 109 (F): -3.304 0.518 -0.265 2.147 0.209 -0.477 RESID 110 (K): -1.658 -0.236 -0.661 -0.210 -2.385 0.673 RESID 111 (Q): -0.623 -0.575 -0.480 -1.268 -0.160 -0.197 RESID 112 (G): -3.963 ----- -2.570 1.536 ----- 0.059 RESID 113 (L): -3.057 -0.165 -1.290 0.557 -0.144 -0.267 RESID 114 (V): -2.638 -0.208 -0.635 0.333 0.063 -0.150 RESID 115 (D): -0.039 -0.137 0.979 -0.333 -0.244 0.022 RESID 116 (G): -1.325 ----- -2.067 0.163 ----- 0.633 RESID 117 (I): 0.898 -0.276 -0.690 0.678 -0.151 0.162 RESID 118 (E): -1.353 0.130 1.745 -0.389 -0.163 -0.513 RESID 119 (K): -1.106 -0.135 0.152 -0.870 -1.096 -0.168 RESID 120 (A): 2.771 0.282 0.743 0.005 -0.935 0.866 RESID 121 (G): -2.456 ----- -1.135 0.494 ----- 0.041 RESID 122 (M): -4.755 -0.047 0.605 -0.263 0.197 -0.419 RESID 123 (A): 0.633 -0.216 0.591 -0.274 -0.563 0.484 RESID 124 (L): -3.658 -0.009 0.092 -0.257 1.117 0.046 RESID 125 (A): 0.832 -0.528 -1.570 0.684 0.768 -0.774 RESID 126 (K): -5.023 -0.333 -1.443 -0.181 0.009 -1.049 RESID 127 (Y): -3.046 -0.178 -1.687 -1.618 2.336 -0.864 RESID 128 (F): -1.099 -0.123 -1.292 0.039 -1.490 0.022 RESID 129 (P): ----- -0.023 -0.981 0.861 -0.402 ----- RESID 130 (W): -5.293 -0.485 -0.339 0.655 -1.104 -0.609 RESID 131 (K): 2.208 -0.042 -1.821 -0.777 0.493 0.629 RESID 132 (K): -6.231 -0.118 0.308 -0.195 -0.264 -0.695 RESID 133 (D): -1.870 -0.330 -0.095 -1.352 -1.448 -0.228 RESID 134 (D): -1.958 -0.515 -0.570 2.043 0.951 0.058 RESID 135 (I): 4.441 -0.322 2.300 -0.757 -0.376 0.422 RESID 136 (D): 10.646 0.812 0.377 -1.294 -3.908 0.810 RESID 137 (E): 1.392 -0.660 -0.052 2.244 2.406 -0.778 RESID 138 (L): -4.159 0.212 -1.074 -1.216 -1.876 0.692 RESID 139 (P): ----- -0.286 1.109 0.383 -0.560 ----- RESID 140 (N): 3.180 0.268 -0.923 -1.042 0.448 0.577 RESID 141 (T): -3.031 -0.379 1.645 0.204 -0.498 -0.343 RESID 142 (I): 5.190 -0.216 -0.075 0.215 -0.690 0.595 RESID 143 (S): 1.845 -0.244 0.528 -0.354 -4.370 0.042 RESID 144 (K): 1.647 0.199 0.470 -0.074 -0.483 -0.346 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 139 Average Difference: 0.880 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 150 Average Difference: 0.136 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 142 Average Difference: 0.237 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 142 Average Difference: 0.208 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 134 Average Difference: 0.301 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 139 Average Difference: 0.053 +/- 0.529 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.139 0.178 RESID 3 (K): C 176.840 176.840 177.068 -0.228 RESID 3 (K): CA 56.180 56.180 58.003 -1.823 RESID 3 (K): CB 33.030 33.030 32.844 0.186 RESID 4 (I): N 122.990 122.990 113.307 9.683 RESID 4 (I): HA 3.919 3.919 4.570 -0.651 RESID 4 (I): C 176.120 176.120 173.580 2.540 RESID 4 (I): CA 61.530 61.530 59.691 1.839 RESID 4 (I): CB 38.040 38.040 40.634 -2.594 RESID 4 (I): H 8.391 8.391 7.923 0.468 RESID 5 (E): N 123.430 123.430 126.146 -2.716 RESID 5 (E): HA 4.116 4.116 4.401 -0.285 RESID 5 (E): C 175.830 175.830 177.341 -1.511 RESID 5 (E): CA 56.900 56.900 57.207 -0.307 RESID 5 (E): CB 29.350 29.350 30.739 -1.389 RESID 5 (E): H 8.508 8.508 8.826 -0.318 RESID 6 (E): N 119.490 119.490 119.645 -0.155 RESID 6 (E): HA 4.128 4.128 4.423 -0.295 RESID 6 (E): C 176.270 176.270 177.735 -1.465 RESID 6 (E): CA 55.700 55.700 56.587 -0.887 RESID 6 (E): CB 30.190 30.190 29.933 0.257 RESID 6 (E): H 7.843 7.843 8.520 -0.677 RESID 7 (F): N 121.090 121.090 120.057 1.033 RESID 7 (F): HA 4.284 4.284 4.265 0.019 RESID 7 (F): C 174.810 174.810 175.004 -0.194 RESID 7 (F): CA 59.660 59.660 59.420 0.240 RESID 7 (F): CB 39.990 39.990 39.469 0.521 RESID 7 (F): H 8.092 8.092 8.305 -0.213 RESID 8 (L): N 116.700 116.700 115.817 0.883 RESID 8 (L): HA 4.792 4.792 4.668 0.124 RESID 8 (L): C 176.940 176.940 176.090 0.850 RESID 8 (L): CA 52.730 52.730 52.536 0.194 RESID 8 (L): CB 45.650 45.650 46.266 -0.616 RESID 8 (L): H 7.721 7.721 7.555 0.166 RESID 9 (T): N 113.700 113.700 112.924 0.776 RESID 9 (T): HA 4.397 4.397 4.542 -0.145 RESID 9 (T): C 175.410 175.410 175.724 -0.314 RESID 9 (T): CA 60.650 60.650 60.373 0.277 RESID 9 (T): CB 70.800 70.800 71.334 -0.534 RESID 9 (T): H 9.224 9.224 8.998 0.226 RESID 10 (A): N 123.350 123.350 123.823 -0.473 RESID 10 (A): HA 4.036 4.036 4.029 0.007 RESID 10 (A): C 181.050 181.050 179.819 1.231 RESID 10 (A): CA 55.500 55.500 55.369 0.131 RESID 10 (A): CB 17.914 17.914 18.376 -0.462 RESID 10 (A): H 8.881 8.881 8.732 0.149 RESID 11 (E): N 117.680 117.680 119.152 -1.472 RESID 11 (E): HA 3.949 3.949 3.966 -0.017 RESID 11 (E): C 179.500 179.500 178.860 0.640 RESID 11 (E): CA 59.490 59.490 59.651 -0.161 RESID 11 (E): CB 29.120 29.120 29.268 -0.148 RESID 11 (E): H 8.460 8.460 8.493 -0.033 RESID 12 (E): N 121.860 121.860 119.164 2.696 RESID 12 (E): HA 3.818 3.818 3.995 -0.177 RESID 12 (E): C 178.130 178.130 179.324 -1.194 RESID 12 (E): CA 59.210 59.210 59.290 -0.080 RESID 12 (E): CB 30.800 30.800 29.619 1.181 RESID 12 (E): H 7.698 7.698 7.514 0.184 RESID 13 (E): N 118.170 118.170 118.243 -0.073 RESID 13 (E): HA 3.640 3.640 4.191 -0.551 RESID 13 (E): C 178.070 178.070 179.158 -1.088 RESID 13 (E): CA 60.539 60.539 58.579 1.960 RESID 13 (E): CB 29.130 29.130 29.365 -0.235 RESID 13 (E): H 8.493 8.493 8.239 0.254 RESID 14 (K): N 117.980 117.980 119.924 -1.944 RESID 14 (K): HA 3.887 3.887 4.090 -0.203 RESID 14 (K): C 177.420 177.420 178.857 -1.437 RESID 14 (K): CA 59.350 59.350 59.205 0.145 RESID 14 (K): CB 32.200 32.200 32.382 -0.182 RESID 14 (K): H 7.650 7.650 8.025 -0.375 RESID 15 (A): N 119.210 119.210 121.491 -2.281 RESID 15 (A): HA 4.098 4.098 4.180 -0.082 RESID 15 (A): C 180.550 180.550 179.099 1.451 RESID 15 (A): CA 54.600 54.600 54.712 -0.113 RESID 15 (A): CB 17.790 17.790 18.666 -0.876 RESID 15 (A): H 7.362 7.362 7.426 -0.064 RESID 16 (I): N 119.990 119.990 119.477 0.513 RESID 16 (I): HA 3.493 3.493 3.667 -0.174 RESID 16 (I): C 176.510 176.510 177.504 -0.994 RESID 16 (I): CA 65.072 65.072 64.223 0.849 RESID 16 (I): CB 37.580 37.580 38.380 -0.800 RESID 16 (I): H 7.592 7.592 7.416 0.176 RESID 17 (V): N 121.520 121.520 120.117 1.403 RESID 17 (V): HA 3.504 3.504 3.651 -0.147 RESID 17 (V): C 178.620 178.620 177.770 0.850 RESID 17 (V): CA 67.324 67.324 66.358 0.966 RESID 17 (V): CB 31.350 31.350 31.496 -0.146 RESID 17 (V): H 8.155 8.155 7.396 0.759 RESID 18 (D): N 120.000 120.000 118.837 1.163 RESID 18 (D): HA 4.223 4.223 4.477 -0.254 RESID 18 (D): C 177.980 177.980 177.407 0.573 RESID 18 (D): CA 57.050 57.050 56.856 0.194 RESID 18 (D): CB 39.410 39.410 40.480 -1.069 RESID 18 (D): H 8.605 8.605 7.731 0.874 RESID 19 (A): N 122.620 122.620 122.281 0.339 RESID 19 (A): HA 4.194 4.194 4.071 0.123 RESID 19 (A): C 180.720 180.720 179.403 1.317 RESID 19 (A): CA 54.970 54.970 54.806 0.164 RESID 19 (A): CB 17.850 17.850 18.727 -0.877 RESID 19 (A): H 7.702 7.702 7.148 0.554 RESID 20 (I): N 122.620 122.620 118.575 4.045 RESID 20 (I): HA 3.309 3.309 3.667 -0.358 RESID 20 (I): C 176.740 176.740 178.175 -1.435 RESID 20 (I): CA 66.830 66.830 63.778 3.052 RESID 20 (I): CB 38.140 38.140 36.631 1.509 RESID 20 (I): H 8.234 8.234 7.681 0.553 RESID 21 (R): N 119.660 119.660 118.822 0.838 RESID 21 (R): HA 3.899 3.899 3.989 -0.090 RESID 21 (R): C 179.540 179.540 178.064 1.476 RESID 21 (R): CA 58.990 58.990 59.718 -0.728 RESID 21 (R): CB 29.020 29.020 29.898 -0.877 RESID 21 (R): H 8.212 8.212 7.713 0.499 RESID 22 (D): N 118.640 118.640 117.081 1.559 RESID 22 (D): HA 4.239 4.239 4.527 -0.288 RESID 22 (D): C 179.190 179.190 177.726 1.464 RESID 22 (D): CA 57.270 57.270 56.141 1.129 RESID 22 (D): CB 39.770 39.770 40.897 -1.127 RESID 22 (D): H 8.137 8.137 7.691 0.446 RESID 23 (A): N 126.120 126.120 124.102 2.018 RESID 23 (A): HA 4.207 4.207 4.064 0.143 RESID 23 (A): C 181.060 181.060 179.371 1.689 RESID 23 (A): CA 55.430 55.430 54.816 0.613 RESID 23 (A): CB 18.690 18.690 18.462 0.228 RESID 23 (A): H 8.500 8.500 7.393 1.107 RESID 24 (E): N 115.460 115.460 117.009 -1.549 RESID 24 (E): HA 4.213 4.213 4.091 0.122 RESID 24 (E): C 176.390 176.390 177.408 -1.018 RESID 24 (E): CA 58.180 58.180 58.692 -0.512 RESID 24 (E): CB 28.200 28.200 29.655 -1.455 RESID 24 (E): H 8.451 8.451 8.288 0.163 RESID 25 (K): N 115.790 115.790 115.498 0.292 RESID 25 (K): HA 3.739 3.739 4.277 -0.538 RESID 25 (K): C 176.020 176.020 175.890 0.130 RESID 25 (K): CA 56.220 56.220 56.422 -0.202 RESID 25 (K): CB 32.070 32.070 32.292 -0.222 RESID 25 (K): H 7.083 7.083 7.315 -0.232 RESID 26 (N): N 115.060 115.060 116.948 -1.888 RESID 26 (N): HA 4.749 4.749 4.814 -0.065 RESID 26 (N): C 174.280 174.280 174.077 0.203 RESID 26 (N): CA 53.050 53.050 53.480 -0.430 RESID 26 (N): CB 40.410 40.410 41.442 -1.032 RESID 26 (N): H 7.931 7.931 8.101 -0.170 RESID 27 (T): N 113.430 113.430 113.193 0.237 RESID 27 (T): HA 5.507 5.507 5.048 0.459 RESID 27 (T): C 170.850 170.850 173.032 -2.182 RESID 27 (T): CA 57.130 57.130 60.674 -3.544 RESID 27 (T): CB 70.200 70.200 70.256 -0.056 RESID 27 (T): H 7.619 7.619 7.611 0.008 RESID 28 (S): N 119.450 119.450 120.879 -1.429 RESID 28 (S): HA 4.773 4.773 4.683 0.090 RESID 28 (S): C 176.330 176.330 175.060 1.270 RESID 28 (S): CA 58.913 58.913 58.307 0.606 RESID 28 (S): CB 64.360 64.360 63.436 0.924 RESID 28 (S): H 7.706 7.706 8.767 -1.061 RESID 29 (G): N 111.350 111.350 108.205 3.145 RESID 29 (G): C 171.210 171.210 174.047 -2.837 RESID 29 (G): CA 44.643 44.643 44.308 0.335 RESID 29 (G): H 9.011 9.011 7.401 1.610 RESID 30 (E): N 120.620 120.620 119.928 0.692 RESID 30 (E): HA 4.867 4.867 4.800 0.067 RESID 30 (E): C 174.500 174.500 174.890 -0.390 RESID 30 (E): CA 54.320 54.320 55.423 -1.103 RESID 30 (E): CB 34.030 34.030 32.945 1.085 RESID 30 (E): H 6.897 6.897 8.684 -1.787 RESID 31 (I): N 121.650 121.650 125.031 -3.381 RESID 31 (I): HA 5.171 5.171 4.905 0.266 RESID 31 (I): C 175.550 175.550 174.902 0.648 RESID 31 (I): CA 59.740 59.740 60.265 -0.525 RESID 31 (I): CB 42.520 42.520 40.477 2.043 RESID 31 (I): H 8.546 8.546 8.778 -0.232 RESID 32 (R): N 121.690 121.690 124.288 -2.598 RESID 32 (R): HA 4.951 4.951 4.769 0.182 RESID 32 (R): C 173.740 173.740 173.661 0.079 RESID 32 (R): CA 55.220 55.220 54.700 0.520 RESID 32 (R): CB 34.720 34.720 35.138 -0.417 RESID 32 (R): H 8.751 8.751 8.715 0.036 RESID 33 (V): N 120.770 120.770 122.900 -2.130 RESID 33 (V): HA 4.972 4.972 4.603 0.369 RESID 33 (V): C 173.790 173.790 173.883 -0.093 RESID 33 (V): CA 59.700 59.700 61.270 -1.570 RESID 33 (V): CB 34.820 34.820 34.231 0.589 RESID 33 (V): H 8.617 8.617 8.817 -0.200 RESID 34 (H): N 125.000 125.000 126.400 -1.400 RESID 34 (H): HA 5.743 5.743 5.130 0.613 RESID 34 (H): C 172.790 172.790 173.212 -0.422 RESID 34 (H): CA 54.370 54.370 54.020 0.350 RESID 34 (H): CB 36.840 36.840 32.077 4.763 RESID 34 (H): H 8.552 8.552 9.192 -0.640 RESID 35 (L): N 124.400 124.400 128.410 -4.010 RESID 35 (L): HA 4.800 4.800 4.652 0.148 RESID 35 (L): C 174.490 174.490 174.236 0.254 RESID 35 (L): CA 52.190 52.190 53.994 -1.804 RESID 35 (L): CB 44.880 44.880 44.641 0.239 RESID 35 (L): H 8.006 8.006 8.254 -0.248 RESID 36 (E): N 116.112 116.112 124.927 -8.815 RESID 36 (E): HA 4.573 4.573 4.510 0.063 RESID 36 (E): C 174.350 174.350 175.819 -1.469 RESID 36 (E): CA 54.130 54.130 54.740 -0.610 RESID 36 (E): CB 31.960 31.960 33.187 -1.227 RESID 36 (E): H 8.235 8.235 8.691 -0.456 RESID 37 (K): N 121.210 121.210 120.524 0.686 RESID 37 (K): HA 3.731 3.731 4.134 -0.403 RESID 37 (K): C 175.200 175.200 176.401 -1.201 RESID 37 (K): CA 61.410 61.410 59.362 2.048 RESID 37 (K): CB 33.090 33.090 33.145 -0.055 RESID 37 (K): H 9.055 9.055 8.488 0.567 RESID 38 (T): N 107.310 107.310 110.494 -3.184 RESID 38 (T): HA 4.448 4.448 4.641 -0.193 RESID 38 (T): C 171.420 171.420 172.560 -1.140 RESID 38 (T): CA 59.530 59.530 60.776 -1.246 RESID 38 (T): CB 69.570 69.570 69.853 -0.283 RESID 38 (T): H 7.480 7.480 7.935 -0.455 RESID 39 (S): N 116.050 116.050 122.177 -6.127 RESID 39 (S): HA 4.641 4.641 4.836 -0.195 RESID 39 (S): C 175.590 175.590 174.551 1.039 RESID 39 (S): CA 57.340 57.340 57.351 -0.011 RESID 39 (S): CB 64.560 64.560 64.678 -0.118 RESID 39 (S): H 8.177 8.177 8.868 -0.691 RESID 40 (E): N 124.630 124.630 123.755 0.875 RESID 40 (E): HA 4.118 4.118 4.277 -0.159 RESID 40 (E): C 176.520 176.520 177.117 -0.597 RESID 40 (E): CA 58.100 58.100 57.477 0.623 RESID 40 (E): CB 29.950 29.950 30.142 -0.192 RESID 40 (E): H 8.905 8.905 8.690 0.215 RESID 41 (I): N 113.290 113.290 112.632 0.658 RESID 41 (I): HA 4.460 4.460 4.426 0.034 RESID 41 (I): C 175.350 175.350 174.811 0.539 RESID 41 (I): CA 59.490 59.490 59.014 0.476 RESID 41 (I): CB 40.150 40.150 40.295 -0.145 RESID 41 (I): H 7.446 7.446 7.377 0.069 RESID 42 (D): N 122.230 122.230 121.559 0.671 RESID 42 (D): HA 4.280 4.280 4.631 -0.351 RESID 42 (D): C 177.430 177.430 177.542 -0.112 RESID 42 (D): CA 55.360 55.360 54.815 0.545 RESID 42 (D): CB 42.690 42.690 40.926 1.764 RESID 42 (D): H 8.271 8.271 8.577 -0.306 RESID 43 (V): N 122.150 122.150 124.217 -2.067 RESID 43 (V): HA 3.569 3.569 3.504 0.065 RESID 43 (V): C 175.780 175.780 177.769 -1.989 RESID 43 (V): CA 65.420 65.420 66.341 -0.921 RESID 43 (V): CB 31.300 31.300 32.075 -0.776 RESID 43 (V): H 8.160 8.160 8.586 -0.426 RESID 44 (F): N 121.770 121.770 120.532 1.238 RESID 44 (F): HA 3.892 3.892 4.156 -0.264 RESID 44 (F): C 177.140 177.140 176.723 0.417 RESID 44 (F): CA 62.190 62.190 61.434 0.755 RESID 44 (F): CB 38.350 38.350 38.356 -0.006 RESID 44 (F): H 8.101 8.101 8.183 -0.082 RESID 45 (D): N 119.540 119.540 118.624 0.916 RESID 45 (D): HA 4.106 4.106 4.110 -0.004 RESID 45 (D): C 178.380 178.380 178.226 0.154 RESID 45 (D): CA 57.010 57.010 57.440 -0.430 RESID 45 (D): CB 37.900 37.900 40.537 -2.637 RESID 45 (D): H 7.317 7.317 8.396 -1.079 RESID 46 (R): N 119.920 119.920 119.943 -0.023 RESID 46 (R): HA 3.733 3.733 3.819 -0.086 RESID 46 (R): C 176.750 176.750 178.005 -1.255 RESID 46 (R): CA 57.136 57.136 59.252 -2.116 RESID 46 (R): CB 28.590 28.590 30.107 -1.517 RESID 46 (R): H 8.246 8.246 8.124 0.122 RESID 47 (A): N 120.910 120.910 121.442 -0.532 RESID 47 (A): HA 3.048 3.048 3.639 -0.591 RESID 47 (A): C 177.810 177.810 178.834 -1.024 RESID 47 (A): CA 55.010 55.010 54.886 0.124 RESID 47 (A): CB 17.400 17.400 18.099 -0.699 RESID 47 (A): H 7.803 7.803 7.967 -0.164 RESID 48 (M): N 115.800 115.800 118.478 -2.678 RESID 48 (M): HA 2.568 2.568 3.340 -0.772 RESID 48 (M): C 177.790 177.790 177.667 0.123 RESID 48 (M): CA 58.910 58.910 59.130 -0.220 RESID 48 (M): CB 32.750 32.750 32.014 0.736 RESID 48 (M): H 7.148 7.148 7.461 -0.313 RESID 49 (D): N 121.130 121.130 119.595 1.535 RESID 49 (D): HA 4.326 4.326 4.274 0.052 RESID 49 (D): C 178.960 178.960 178.536 0.424 RESID 49 (D): CA 57.330 57.330 57.731 -0.401 RESID 49 (D): CB 40.180 40.180 40.938 -0.758 RESID 49 (D): H 7.656 7.656 7.939 -0.283 RESID 50 (V): N 122.030 122.030 119.884 2.146 RESID 50 (V): HA 3.150 3.150 3.517 -0.367 RESID 50 (V): C 176.610 176.610 177.663 -1.053 RESID 50 (V): CA 66.980 66.980 66.355 0.625 RESID 50 (V): CB 30.450 30.450 31.587 -1.137 RESID 50 (V): H 8.506 8.506 8.248 0.258 RESID 51 (F): N 120.010 120.010 120.591 -0.581 RESID 51 (F): HA 3.701 3.701 4.128 -0.427 RESID 51 (F): C 176.990 176.990 177.019 -0.029 RESID 51 (F): CA 61.610 61.610 61.566 0.044 RESID 51 (F): CB 39.350 39.350 39.306 0.044 RESID 51 (F): H 8.236 8.236 8.054 0.182 RESID 52 (H): N 114.400 114.400 116.585 -2.185 RESID 52 (H): HA 4.322 4.322 4.389 -0.067 RESID 52 (H): C 179.389 179.389 178.439 0.950 RESID 52 (H): CA 59.670 59.670 60.033 -0.363 RESID 52 (H): CB 28.380 28.380 29.990 -1.610 RESID 52 (H): H 7.595 7.595 8.295 -0.700 RESID 53 (N): N 125.300 125.300 119.733 5.567 RESID 53 (N): HA 4.346 4.346 4.540 -0.194 RESID 53 (N): C 177.560 177.560 177.010 0.550 RESID 53 (N): CA 56.260 56.260 55.579 0.681 RESID 53 (N): CB 38.020 38.020 38.228 -0.208 RESID 53 (N): H 9.216 9.216 8.670 0.546 RESID 54 (L): N 117.070 117.070 117.656 -0.586 RESID 54 (L): HA 4.114 4.114 4.295 -0.181 RESID 54 (L): C 175.780 175.780 175.833 -0.053 RESID 54 (L): CA 54.400 54.400 55.014 -0.614 RESID 54 (L): CB 42.810 42.810 41.837 0.973 RESID 54 (L): H 8.270 8.270 7.737 0.533 RESID 55 (K): N 116.580 116.580 115.214 1.366 RESID 55 (K): HA 3.954 3.954 3.933 0.021 RESID 55 (K): C 177.650 177.650 177.408 0.242 RESID 55 (K): CA 56.630 56.630 57.225 -0.595 RESID 55 (K): CB 28.110 28.110 29.880 -1.770 RESID 55 (K): H 7.953 7.953 7.307 0.646 RESID 56 (M): N 114.460 114.460 116.591 -2.131 RESID 56 (M): HA 3.624 3.624 4.011 -0.387 RESID 56 (M): C 174.010 174.010 176.946 -2.936 RESID 56 (M): CA 56.800 56.800 58.597 -1.797 RESID 56 (M): CB 28.620 28.620 31.868 -3.248 RESID 56 (M): H 7.496 7.496 7.227 0.269 RESID 57 (D): N 113.610 113.610 117.857 -4.247 RESID 57 (D): HA 4.490 4.490 4.494 -0.004 RESID 57 (D): C 176.060 176.060 176.726 -0.666 RESID 57 (D): CA 53.030 53.030 55.743 -2.713 RESID 57 (D): CB 38.940 38.940 39.502 -0.562 RESID 57 (D): H 8.921 8.921 8.392 0.529 RESID 58 (N): N 119.880 119.880 117.550 2.330 RESID 58 (N): HA 4.885 4.885 4.525 0.360 RESID 58 (N): C 174.060 174.060 175.445 -1.385 RESID 58 (N): CA 52.190 52.190 54.111 -1.921 RESID 58 (N): CB 37.230 37.230 38.646 -1.416 RESID 58 (N): H 7.070 7.070 7.536 -0.466 RESID 59 (T): N 108.570 108.570 114.001 -5.431 RESID 59 (T): HA 4.449 4.449 4.269 0.180 RESID 59 (T): C 175.810 175.810 176.076 -0.266 RESID 59 (T): CA 59.600 59.600 62.313 -2.713 RESID 59 (T): CB 70.900 70.900 69.790 1.110 RESID 59 (T): H 7.636 7.636 7.278 0.358 RESID 60 (K): N 126.400 126.400 128.369 -1.969 RESID 60 (K): HA 3.923 3.923 4.142 -0.219 RESID 60 (K): C 179.030 179.030 177.515 1.515 RESID 60 (K): CA 59.600 59.600 58.776 0.824 RESID 60 (K): CB 32.480 32.480 32.593 -0.113 RESID 60 (K): H 10.322 10.322 9.038 1.284 RESID 61 (L): N 114.780 114.780 117.094 -2.314 RESID 61 (L): HA 4.430 4.430 4.443 -0.013 RESID 61 (L): C 175.660 175.660 176.026 -0.366 RESID 61 (L): CA 52.830 52.830 54.004 -1.173 RESID 61 (L): CB 40.470 40.470 41.943 -1.473 RESID 61 (L): H 8.555 8.555 7.525 1.030 RESID 62 (Q): N 116.490 116.490 113.945 2.545 RESID 62 (Q): HA 3.715 3.715 4.031 -0.316 RESID 62 (Q): C 175.060 175.060 175.052 0.008 RESID 62 (Q): CA 56.440 56.440 56.885 -0.445 RESID 62 (Q): CB 26.480 26.480 26.386 0.094 RESID 62 (Q): H 7.526 7.526 7.571 -0.045 RESID 63 (N): N 114.760 114.760 115.988 -1.228 RESID 63 (N): HA 4.352 4.352 4.813 -0.461 RESID 63 (N): C 173.790 173.790 174.504 -0.714 RESID 63 (N): CA 50.680 50.680 52.242 -1.562 RESID 63 (N): CB 35.110 35.110 38.969 -3.859 RESID 63 (N): H 8.243 8.243 7.694 0.549 RESID 64 (G): N 105.820 105.820 108.021 -2.201 RESID 64 (G): C 172.650 172.650 172.685 -0.035 RESID 64 (G): CA 44.136 44.136 44.397 -0.261 RESID 64 (G): H 8.618 8.618 7.837 0.781 RESID 65 (V): N 120.490 120.490 125.894 -5.404 RESID 65 (V): HA 4.814 4.814 4.600 0.214 RESID 65 (V): C 172.610 172.610 174.125 -1.515 RESID 65 (V): CA 60.890 60.890 61.535 -0.645 RESID 65 (V): CB 35.570 35.570 34.444 1.126 RESID 65 (V): H 9.053 9.053 9.322 -0.269 RESID 66 (L): N 127.740 127.740 128.917 -1.177 RESID 66 (L): HA 5.097 5.097 5.420 -0.323 RESID 66 (L): C 175.120 175.120 175.042 0.078 RESID 66 (L): CA 51.870 51.870 53.241 -1.371 RESID 66 (L): CB 47.520 47.520 46.400 1.120 RESID 66 (L): H 9.245 9.245 9.115 0.130 RESID 67 (I): N 126.030 126.030 127.683 -1.653 RESID 67 (I): HA 4.484 4.484 4.495 -0.011 RESID 67 (I): C 173.290 173.290 174.898 -1.608 RESID 67 (I): CA 61.090 61.090 60.817 0.273 RESID 67 (I): CB 37.480 37.480 37.619 -0.139 RESID 67 (I): H 8.974 8.974 9.227 -0.253 RESID 68 (Y): N 129.400 129.400 130.310 -0.910 RESID 68 (Y): HA 4.887 4.887 5.168 -0.281 RESID 68 (Y): C 174.140 174.140 174.055 0.085 RESID 68 (Y): CA 56.990 56.990 57.689 -0.699 RESID 68 (Y): CB 40.790 40.790 39.684 1.106 RESID 68 (Y): H 8.999 8.999 9.092 -0.093 RESID 69 (V): N 126.790 126.790 128.577 -1.787 RESID 69 (V): HA 4.401 4.401 4.669 -0.268 RESID 69 (V): C 172.350 172.350 173.602 -1.252 RESID 69 (V): CA 60.810 60.810 60.677 0.133 RESID 69 (V): CB 34.360 34.360 35.097 -0.737 RESID 69 (V): H 8.378 8.378 8.877 -0.498 RESID 70 (A): N 129.770 129.770 130.094 -0.324 RESID 70 (A): HA 4.592 4.592 5.117 -0.525 RESID 70 (A): C 177.620 177.620 178.025 -0.405 RESID 70 (A): CA 49.210 49.210 50.029 -0.819 RESID 70 (A): CB 17.470 17.470 19.328 -1.858 RESID 70 (A): H 8.078 8.078 9.117 -1.039 RESID 71 (V): N 120.880 120.880 120.003 0.877 RESID 71 (V): HA 2.847 2.847 3.742 -0.895 RESID 71 (V): C 178.310 178.310 176.788 1.522 RESID 71 (V): CA 66.030 66.030 65.205 0.825 RESID 71 (V): CB 32.110 32.110 31.528 0.582 RESID 71 (V): H 8.597 8.597 8.831 -0.234 RESID 72 (E): N 119.350 119.350 119.933 -0.583 RESID 72 (E): HA 3.955 3.955 4.255 -0.300 RESID 72 (E): C 177.650 177.650 177.857 -0.207 RESID 72 (E): CA 59.260 59.260 58.572 0.688 RESID 72 (E): CB 28.940 28.940 29.607 -0.667 RESID 72 (E): H 9.107 9.107 7.939 1.168 RESID 73 (D): N 115.250 115.250 116.997 -1.747 RESID 73 (D): HA 4.544 4.544 4.736 -0.192 RESID 73 (D): C 175.460 175.460 176.259 -0.799 RESID 73 (D): CA 54.030 54.030 54.158 -0.128 RESID 73 (D): CB 41.350 41.350 41.520 -0.170 RESID 73 (D): H 7.039 7.039 8.050 -1.011 RESID 74 (K): N 115.850 115.850 117.884 -2.034 RESID 74 (K): HA 3.502 3.502 4.004 -0.502 RESID 74 (K): C 174.920 174.920 175.142 -0.222 RESID 74 (K): CA 57.180 57.180 57.510 -0.330 RESID 74 (K): CB 29.100 29.100 31.075 -1.975 RESID 74 (K): H 8.012 8.012 7.896 0.116 RESID 75 (T): N 111.710 111.710 116.547 -4.837 RESID 75 (T): HA 4.725 4.725 4.744 -0.019 RESID 75 (T): C 172.150 172.150 172.941 -0.791 RESID 75 (T): CA 60.740 60.740 61.457 -0.717 RESID 75 (T): CB 70.900 70.900 70.558 0.342 RESID 75 (T): H 7.763 7.763 7.683 0.080 RESID 76 (F): N 117.220 117.220 125.214 -7.994 RESID 76 (F): HA 5.968 5.968 5.619 0.349 RESID 76 (F): C 173.250 173.250 173.738 -0.488 RESID 76 (F): CA 54.920 54.920 55.302 -0.382 RESID 76 (F): CB 42.780 42.780 41.246 1.534 RESID 76 (F): H 7.992 7.992 8.248 -0.256 RESID 77 (V): N 120.030 120.030 121.720 -1.690 RESID 77 (V): HA 4.015 4.015 4.502 -0.487 RESID 77 (V): C 173.310 173.310 174.787 -1.477 RESID 77 (V): CA 60.840 60.840 60.667 0.173 RESID 77 (V): CB 37.410 37.410 35.835 1.575 RESID 77 (V): H 9.447 9.447 9.233 0.214 RESID 78 (I): N 125.240 125.240 124.920 0.320 RESID 78 (I): HA 4.433 4.433 4.949 -0.516 RESID 78 (I): C 174.090 174.090 175.383 -1.293 RESID 78 (I): CA 60.081 60.081 60.374 -0.293 RESID 78 (I): CB 38.340 38.340 39.614 -1.274 RESID 78 (I): H 8.155 8.155 8.399 -0.244 RESID 79 (Y): N 130.130 130.130 128.340 1.790 RESID 79 (Y): HA 4.422 4.422 4.971 -0.549 RESID 79 (Y): C 172.740 172.740 173.731 -0.991 RESID 79 (Y): CA 57.390 57.390 57.254 0.136 RESID 79 (Y): CB 40.820 40.820 42.465 -1.645 RESID 79 (Y): H 9.328 9.328 9.355 -0.027 RESID 80 (G): N 114.140 114.140 113.852 0.288 RESID 80 (G): C 171.090 171.090 172.871 -1.781 RESID 80 (G): CA 42.860 42.860 43.370 -0.510 RESID 80 (G): H 7.837 7.837 8.014 -0.177 RESID 81 (D): N 115.660 115.660 120.607 -4.947 RESID 81 (D): HA 4.248 4.248 4.304 -0.056 RESID 81 (D): C 176.980 176.980 177.949 -0.969 RESID 81 (D): CA 51.950 51.950 53.199 -1.249 RESID 81 (D): CB 41.260 41.260 42.959 -1.699 RESID 81 (D): H 7.633 7.633 8.228 -0.595 RESID 82 (K): N 120.470 120.470 121.251 -0.781 RESID 82 (K): HA 3.764 3.764 3.921 -0.158 RESID 82 (K): C 176.350 176.350 178.695 -2.345 RESID 82 (K): CA 59.290 59.290 59.286 0.004 RESID 82 (K): CB 33.720 33.720 32.434 1.286 RESID 82 (K): H 9.212 9.212 8.506 0.706 RESID 83 (G): N 105.260 105.260 108.086 -2.826 RESID 83 (G): C 176.540 176.540 175.762 0.778 RESID 83 (G): CA 46.260 46.260 47.039 -0.780 RESID 83 (G): H 8.367 8.367 8.087 0.280 RESID 84 (I): N 117.510 117.510 123.017 -5.507 RESID 84 (I): HA 3.644 3.644 3.551 0.093 RESID 84 (I): C 177.010 177.010 177.967 -0.957 RESID 84 (I): CA 63.636 63.636 65.713 -2.077 RESID 84 (I): CB 38.820 38.820 37.883 0.938 RESID 84 (I): H 7.040 7.040 7.374 -0.334 RESID 85 (N): N 117.400 117.400 116.716 0.684 RESID 85 (N): HA 4.115 4.115 4.389 -0.274 RESID 85 (N): C 176.600 176.600 176.823 -0.223 RESID 85 (N): CA 55.840 55.840 55.428 0.412 RESID 85 (N): CB 37.720 37.720 37.761 -0.041 RESID 85 (N): H 7.351 7.351 7.754 -0.403 RESID 86 (D): N 115.890 115.890 118.876 -2.986 RESID 86 (D): HA 4.391 4.391 4.593 -0.202 RESID 86 (D): C 177.240 177.240 178.176 -0.936 RESID 86 (D): CA 56.260 56.260 56.353 -0.093 RESID 86 (D): CB 41.200 41.200 41.324 -0.124 RESID 86 (D): H 8.377 8.377 8.073 0.304 RESID 87 (V): N 109.640 109.640 114.485 -4.845 RESID 87 (V): HA 4.473 4.473 4.283 0.190 RESID 87 (V): C 175.780 175.780 176.104 -0.324 RESID 87 (V): CA 61.320 61.320 63.293 -1.973 RESID 87 (V): CB 34.170 34.170 33.134 1.036 RESID 87 (V): H 7.196 7.196 7.681 -0.485 RESID 88 (V): N 113.200 113.200 113.291 -0.091 RESID 88 (V): HA 3.789 3.789 4.364 -0.575 RESID 88 (V): C 175.760 175.760 174.552 1.208 RESID 88 (V): CA 60.640 60.640 59.614 1.026 RESID 88 (V): CB 32.970 32.970 34.056 -1.087 RESID 88 (V): H 6.921 6.921 7.884 -0.963 RESID 89 (S): N 114.460 114.460 116.982 -2.522 RESID 89 (S): HA 4.546 4.546 4.790 -0.244 RESID 89 (S): C 175.720 175.720 175.215 0.505 RESID 89 (S): CA 57.330 57.330 56.435 0.895 RESID 89 (S): CB 64.500 64.500 65.634 -1.134 RESID 89 (S): H 7.738 7.738 8.468 -0.730 RESID 90 (D): N 120.250 120.250 122.956 -2.706 RESID 90 (D): HA 4.361 4.361 4.467 -0.106 RESID 90 (D): C 176.630 176.630 178.107 -1.477 RESID 90 (D): CA 57.050 57.050 57.166 -0.116 RESID 90 (D): CB 40.540 40.540 40.720 -0.180 RESID 90 (D): H 8.687 8.687 8.902 -0.215 RESID 91 (D): N 116.800 116.800 118.625 -1.825 RESID 91 (D): HA 4.605 4.605 4.552 0.053 RESID 91 (D): C 177.610 177.610 178.025 -0.415 RESID 91 (D): CA 52.890 52.890 56.317 -3.427 RESID 91 (D): CB 40.230 40.230 40.743 -0.513 RESID 91 (D): H 8.250 8.250 8.605 -0.355 RESID 92 (F): N 122.130 122.130 120.787 1.343 RESID 92 (F): HA 3.857 3.857 4.428 -0.571 RESID 92 (F): C 177.040 177.040 176.733 0.307 RESID 92 (F): CA 61.910 61.910 60.727 1.183 RESID 92 (F): CB 40.696 40.696 39.754 0.942 RESID 92 (F): H 7.564 7.564 7.892 -0.328 RESID 93 (W): N 113.980 113.980 119.702 -5.722 RESID 93 (W): HA 4.726 4.726 4.559 0.167 RESID 93 (W): C 176.420 176.420 178.062 -1.642 RESID 93 (W): CA 56.020 56.020 59.860 -3.840 RESID 93 (W): CB 29.990 29.990 29.321 0.669 RESID 93 (W): H 8.532 8.532 7.866 0.666 RESID 94 (D): N 122.120 122.120 119.736 2.384 RESID 94 (D): HA 4.228 4.228 4.350 -0.122 RESID 94 (D): C 178.550 178.550 178.077 0.473 RESID 94 (D): CA 59.120 59.120 58.066 1.054 RESID 94 (D): CB 39.140 39.140 40.859 -1.720 RESID 94 (D): H 7.904 7.904 8.621 -0.717 RESID 95 (T): N 111.200 111.200 110.626 0.574 RESID 95 (T): HA 4.004 4.004 3.953 0.051 RESID 95 (T): C 177.630 177.630 176.756 0.874 RESID 95 (T): CA 65.560 65.560 65.854 -0.294 RESID 95 (T): CB 68.230 68.230 68.472 -0.242 RESID 95 (T): H 8.559 8.559 8.107 0.452 RESID 96 (T): N 123.230 123.230 118.721 4.509 RESID 96 (T): HA 3.725 3.725 3.992 -0.267 RESID 96 (T): C 175.410 175.410 176.411 -1.001 RESID 96 (T): CA 68.286 68.286 66.559 1.727 RESID 96 (T): CB 68.200 68.200 68.597 -0.397 RESID 96 (T): H 7.991 7.991 7.435 0.556 RESID 97 (R): N 119.960 119.960 121.419 -1.459 RESID 97 (R): HA 3.829 3.829 4.021 -0.192 RESID 97 (R): C 178.320 178.320 178.688 -0.368 RESID 97 (R): CA 60.390 60.390 59.996 0.394 RESID 97 (R): CB 29.870 29.870 30.163 -0.293 RESID 97 (R): H 8.825 8.825 7.893 0.932 RESID 98 (N): N 115.680 115.680 117.698 -2.018 RESID 98 (N): HA 4.390 4.390 4.467 -0.077 RESID 98 (N): C 176.620 176.620 177.301 -0.681 RESID 98 (N): CA 56.050 56.050 56.308 -0.258 RESID 98 (N): CB 38.220 38.220 38.169 0.051 RESID 98 (N): H 8.508 8.508 8.469 0.039 RESID 99 (A): N 120.830 120.830 123.454 -2.624 RESID 99 (A): HA 4.020 4.020 4.014 0.006 RESID 99 (A): C 179.800 179.800 179.287 0.513 RESID 99 (A): CA 54.770 54.770 55.035 -0.265 RESID 99 (A): CB 18.110 18.110 18.612 -0.502 RESID 99 (A): H 7.447 7.447 7.489 -0.042 RESID 100 (I): N 116.240 116.240 119.113 -2.873 RESID 100 (I): HA 3.203 3.203 3.519 -0.316 RESID 100 (I): C 178.050 178.050 177.581 0.469 RESID 100 (I): CA 64.550 64.550 65.271 -0.721 RESID 100 (I): CB 37.640 37.640 37.387 0.253 RESID 100 (I): H 7.339 7.339 7.500 -0.161 RESID 101 (Q): N 118.750 118.750 119.360 -0.610 RESID 101 (Q): HA 3.917 3.917 3.849 0.068 RESID 101 (Q): C 177.870 177.870 178.373 -0.503 RESID 101 (Q): CA 59.200 59.200 59.239 -0.039 RESID 101 (Q): CB 28.860 28.860 28.885 -0.025 RESID 101 (Q): H 8.359 8.359 8.249 0.110 RESID 102 (L): N 117.790 117.790 120.487 -2.697 RESID 102 (L): HA 3.951 3.951 4.061 -0.110 RESID 102 (L): C 179.550 179.550 178.999 0.551 RESID 102 (L): CA 58.190 58.190 58.250 -0.060 RESID 102 (L): CB 42.320 42.320 41.802 0.518 RESID 102 (L): H 8.119 8.119 7.775 0.344 RESID 103 (Q): N 113.650 113.650 118.219 -4.569 RESID 103 (Q): HA 4.426 4.426 4.126 0.300 RESID 103 (Q): C 179.680 179.680 178.686 0.994 RESID 103 (Q): CA 56.550 56.550 58.678 -2.128 RESID 103 (Q): CB 27.480 27.480 28.398 -0.918 RESID 103 (Q): H 6.636 6.636 7.684 -1.048 RESID 104 (F): N 123.740 123.740 120.269 3.471 RESID 104 (F): HA 3.895 3.895 4.356 -0.461 RESID 104 (F): C 180.130 180.130 177.870 2.260 RESID 104 (F): CA 59.760 59.760 61.092 -1.332 RESID 104 (F): CB 36.620 36.620 39.048 -2.428 RESID 104 (F): H 9.161 9.161 8.810 0.351 RESID 105 (K): N 119.280 119.280 118.719 0.561 RESID 105 (K): HA 4.126 4.126 4.051 0.075 RESID 105 (K): C 177.290 177.290 178.910 -1.620 RESID 105 (K): CA 58.913 58.913 59.110 -0.197 RESID 105 (K): CB 31.920 31.920 32.367 -0.447 RESID 105 (K): H 8.519 8.519 8.142 0.377 RESID 106 (Q): N 114.530 114.530 116.721 -2.191 RESID 106 (Q): HA 4.415 4.415 4.195 0.220 RESID 106 (Q): C 175.450 175.450 176.752 -1.302 RESID 106 (Q): CA 54.850 54.850 56.869 -2.019 RESID 106 (Q): CB 30.010 30.010 29.424 0.586 RESID 106 (Q): H 6.934 6.934 7.698 -0.764 RESID 107 (G): N 106.800 106.800 105.730 1.070 RESID 107 (G): C 173.140 173.140 174.160 -1.020 RESID 107 (G): CA 44.930 44.930 44.501 0.429 RESID 107 (G): H 7.722 7.722 7.832 -0.110 RESID 108 (N): N 120.230 120.230 121.189 -0.959 RESID 108 (N): HA 4.827 4.827 4.841 -0.014 RESID 108 (N): C 174.820 174.820 175.081 -0.261 RESID 108 (N): CA 50.520 50.520 50.238 0.282 RESID 108 (N): CB 37.090 37.090 37.165 -0.075 RESID 108 (N): H 7.654 7.654 7.883 -0.229 RESID 109 (F): N 122.130 122.130 122.783 -0.653 RESID 109 (F): HA 4.038 4.038 3.534 0.504 RESID 109 (F): C 177.270 177.270 177.520 -0.250 RESID 109 (F): CA 60.670 60.670 60.913 -0.242 RESID 109 (F): CB 38.220 38.220 38.097 0.123 RESID 109 (F): H 7.231 7.231 7.027 0.204 RESID 110 (K): N 118.670 118.670 119.949 -1.279 RESID 110 (K): HA 3.610 3.610 3.798 -0.188 RESID 110 (K): C 177.680 177.680 178.301 -0.621 RESID 110 (K): CA 60.050 60.050 60.578 -0.528 RESID 110 (K): CB 29.680 29.680 31.951 -2.271 RESID 110 (K): H 8.727 8.727 8.606 0.121 RESID 111 (Q): N 117.980 117.980 119.408 -1.428 RESID 111 (Q): HA 3.491 3.491 4.070 -0.579 RESID 111 (Q): C 177.640 177.640 178.362 -0.722 RESID 111 (Q): CA 57.530 57.530 58.609 -1.079 RESID 111 (Q): CB 28.460 28.460 28.118 0.342 RESID 111 (Q): H 8.442 8.442 8.221 0.221 RESID 112 (G): N 103.740 103.740 107.492 -3.752 RESID 112 (G): C 173.970 173.970 176.352 -2.382 RESID 112 (G): CA 48.730 48.730 46.883 1.847 RESID 112 (G): H 8.196 8.196 8.058 0.138 RESID 113 (L): N 119.640 119.640 123.486 -3.846 RESID 113 (L): HA 3.868 3.868 3.965 -0.097 RESID 113 (L): C 177.480 177.480 178.892 -1.412 RESID 113 (L): CA 58.150 58.150 57.988 0.162 RESID 113 (L): CB 41.920 41.920 42.020 -0.100 RESID 113 (L): H 7.614 7.614 8.152 -0.538 RESID 114 (V): N 118.510 118.510 119.482 -0.972 RESID 114 (V): HA 3.269 3.269 3.486 -0.217 RESID 114 (V): C 177.330 177.330 177.743 -0.413 RESID 114 (V): CA 67.787 67.787 67.381 0.406 RESID 114 (V): CB 31.600 31.600 31.467 0.133 RESID 114 (V): H 8.284 8.284 8.577 -0.293 RESID 115 (D): N 119.440 119.440 119.474 -0.034 RESID 115 (D): HA 4.261 4.261 4.372 -0.111 RESID 115 (D): C 179.840 179.840 178.608 1.232 RESID 115 (D): CA 56.950 56.950 57.843 -0.893 RESID 115 (D): CB 39.840 39.840 40.737 -0.897 RESID 115 (D): H 8.724 8.724 8.549 0.175 RESID 116 (G): N 107.280 107.280 108.029 -0.749 RESID 116 (G): C 174.130 174.130 176.583 -2.453 RESID 116 (G): CA 47.190 47.190 46.885 0.305 RESID 116 (G): H 8.370 8.370 8.009 0.361 RESID 117 (I): N 123.350 123.350 122.831 0.519 RESID 117 (I): HA 3.307 3.307 3.555 -0.248 RESID 117 (I): C 176.750 176.750 177.745 -0.995 RESID 117 (I): CA 66.168 66.168 65.619 0.549 RESID 117 (I): CB 37.760 37.760 37.856 -0.096 RESID 117 (I): H 8.573 8.573 8.430 0.143 RESID 118 (E): N 119.220 119.220 119.401 -0.181 RESID 118 (E): HA 4.003 4.003 3.936 0.067 RESID 118 (E): C 180.600 180.600 179.340 1.260 RESID 118 (E): CA 59.472 59.472 59.723 -0.251 RESID 118 (E): CB 29.310 29.310 29.115 0.195 RESID 118 (E): H 7.998 7.998 8.198 -0.200 RESID 119 (K): N 118.270 118.270 119.337 -1.067 RESID 119 (K): HA 3.897 3.897 4.056 -0.159 RESID 119 (K): C 179.040 179.040 178.855 0.185 RESID 119 (K): CA 58.090 58.090 59.089 -0.999 RESID 119 (K): CB 31.340 31.340 32.237 -0.897 RESID 119 (K): H 7.846 7.846 7.976 -0.130 RESID 120 (A): N 125.280 125.280 122.549 2.731 RESID 120 (A): HA 4.195 4.195 3.926 0.269 RESID 120 (A): C 180.230 180.230 179.355 0.875 RESID 120 (A): CA 55.040 55.040 54.992 0.048 RESID 120 (A): CB 17.380 17.380 18.259 -0.879 RESID 120 (A): H 9.092 9.092 7.696 1.396 RESID 121 (G): N 104.130 104.130 106.812 -2.682 RESID 121 (G): C 174.930 174.930 176.301 -1.371 RESID 121 (G): CA 47.590 47.590 47.122 0.468 RESID 121 (G): H 8.606 8.606 8.644 -0.038 RESID 122 (M): N 117.000 117.000 121.170 -4.170 RESID 122 (M): HA 4.183 4.183 4.041 0.142 RESID 122 (M): C 178.500 178.500 178.537 -0.037 RESID 122 (M): CA 57.470 57.470 59.305 -1.835 RESID 122 (M): CB 32.200 32.200 32.568 -0.368 RESID 122 (M): H 7.284 7.284 8.015 -0.731 RESID 123 (A): N 124.060 124.060 122.551 1.509 RESID 123 (A): HA 4.076 4.076 4.348 -0.272 RESID 123 (A): C 180.880 180.880 180.356 0.524 RESID 123 (A): CA 54.760 54.760 54.890 -0.130 RESID 123 (A): CB 17.590 17.590 18.220 -0.630 RESID 123 (A): H 8.308 8.308 7.888 0.420 RESID 124 (L): N 117.060 117.060 120.781 -3.721 RESID 124 (L): HA 4.270 4.270 4.227 0.043 RESID 124 (L): C 179.170 179.170 179.115 0.055 RESID 124 (L): CA 57.840 57.840 58.106 -0.266 RESID 124 (L): CB 42.920 42.920 41.840 1.080 RESID 124 (L): H 8.871 8.871 8.897 -0.026 RESID 125 (A): N 120.950 120.950 119.996 0.954 RESID 125 (A): HA 3.956 3.956 4.526 -0.570 RESID 125 (A): C 177.740 177.740 179.038 -1.298 RESID 125 (A): CA 55.220 55.220 54.458 0.762 RESID 125 (A): CB 19.180 19.180 18.462 0.718 RESID 125 (A): H 7.829 7.829 8.456 -0.627 RESID 126 (K): N 113.320 113.320 118.297 -4.977 RESID 126 (K): HA 3.798 3.798 4.102 -0.304 RESID 126 (K): C 176.550 176.550 178.029 -1.479 RESID 126 (K): CA 58.490 58.490 58.651 -0.161 RESID 126 (K): CB 32.620 32.620 32.531 0.089 RESID 126 (K): H 6.971 6.971 7.866 -0.895 RESID 127 (Y): N 113.850 113.850 116.745 -2.895 RESID 127 (Y): HA 4.067 4.067 4.227 -0.160 RESID 127 (Y): C 174.390 174.390 176.078 -1.688 RESID 127 (Y): CA 58.770 58.770 60.335 -1.565 RESID 127 (Y): CB 41.930 41.930 39.461 2.469 RESID 127 (Y): H 6.817 6.817 7.678 -0.861 RESID 128 (F): N 116.130 116.130 116.911 -0.781 RESID 128 (F): HA 4.907 4.907 5.036 -0.129 RESID 128 (F): C 172.450 172.450 173.835 -1.385 RESID 128 (F): CA 55.003 55.003 54.966 0.037 RESID 128 (F): CB 38.550 38.550 39.721 -1.171 RESID 128 (F): H 8.688 8.688 8.539 0.149 RESID 129 (P): HA 4.680 4.680 4.658 0.022 RESID 129 (P): C 175.720 175.720 176.650 -0.930 RESID 129 (P): CA 63.382 63.382 62.645 0.737 RESID 129 (P): CB 31.810 31.810 32.243 -0.433 RESID 130 (W): N 123.170 123.170 127.977 -4.807 RESID 130 (W): HA 4.031 4.031 4.596 -0.565 RESID 130 (W): C 175.310 175.310 175.692 -0.382 RESID 130 (W): CA 59.510 59.510 58.756 0.754 RESID 130 (W): CB 29.300 29.300 30.174 -0.874 RESID 130 (W): H 7.910 7.910 8.652 -0.742 RESID 131 (K): N 127.060 127.060 126.338 0.722 RESID 131 (K): HA 4.260 4.260 4.301 -0.041 RESID 131 (K): C 174.450 174.450 176.356 -1.906 RESID 131 (K): CA 53.240 53.240 54.287 -1.047 RESID 131 (K): CB 35.250 35.250 34.305 0.945 RESID 131 (K): H 8.097 8.097 7.795 0.302 RESID 132 (K): N 116.250 116.250 121.369 -5.119 RESID 132 (K): HA 3.398 3.398 3.649 -0.251 RESID 132 (K): C 176.550 176.550 176.194 0.356 RESID 132 (K): CA 58.140 58.140 57.912 0.228 RESID 132 (K): CB 31.880 31.880 32.258 -0.378 RESID 132 (K): H 7.761 7.761 8.599 -0.838 RESID 133 (D): N 116.600 116.600 117.815 -1.215 RESID 133 (D): HA 4.351 4.351 4.637 -0.286 RESID 133 (D): C 175.320 175.320 175.377 -0.057 RESID 133 (D): CA 52.520 52.520 53.612 -1.092 RESID 133 (D): CB 38.720 38.720 40.958 -2.238 RESID 133 (D): H 7.633 7.633 7.706 -0.073 RESID 134 (D): N 119.140 119.140 121.858 -2.718 RESID 134 (D): HA 3.989 3.989 4.440 -0.451 RESID 134 (D): C 175.500 175.500 176.064 -0.564 RESID 134 (D): CA 56.410 56.410 54.671 1.739 RESID 134 (D): CB 42.740 42.740 41.469 1.271 RESID 134 (D): H 7.251 7.251 7.390 -0.139 RESID 135 (I): N 123.230 123.230 119.736 3.494 RESID 135 (I): HA 4.301 4.301 4.455 -0.154 RESID 135 (I): C 176.300 176.300 175.024 1.276 RESID 135 (I): CA 58.640 58.640 59.217 -0.577 RESID 135 (I): CB 40.800 40.800 40.813 -0.013 RESID 135 (I): H 8.351 8.351 8.190 0.161 RESID 136 (D): N 131.670 131.670 125.512 6.158 RESID 136 (D): HA 5.640 5.640 4.600 1.040 RESID 136 (D): C 176.150 176.150 176.028 0.122 RESID 136 (D): CA 52.560 52.560 54.161 -1.601 RESID 136 (D): CB 38.180 38.180 40.438 -2.258 RESID 136 (D): H 9.036 9.036 8.574 0.462 RESID 137 (E): N 125.270 125.270 124.439 0.831 RESID 137 (E): HA 3.735 3.735 4.388 -0.653 RESID 137 (E): C 176.110 176.110 176.478 -0.368 RESID 137 (E): CA 59.490 59.490 57.310 2.180 RESID 137 (E): CB 32.880 32.880 30.780 2.100 RESID 137 (E): H 8.435 8.435 8.856 -0.421 RESID 138 (L): N 117.210 117.210 120.245 -3.035 RESID 138 (L): HA 4.960 4.960 4.800 0.161 RESID 138 (L): C 173.560 173.560 174.656 -1.096 RESID 138 (L): CA 50.310 50.310 51.833 -1.523 RESID 138 (L): CB 41.350 41.350 43.074 -1.724 RESID 138 (L): H 8.308 8.308 8.371 -0.063 RESID 139 (P): HA 4.335 4.335 4.701 -0.366 RESID 139 (P): C 177.700 177.700 176.811 0.889 RESID 139 (P): CA 62.550 62.550 62.030 0.520 RESID 139 (P): CB 32.520 32.520 33.157 -0.637 RESID 140 (N): N 120.930 120.930 120.337 0.593 RESID 140 (N): HA 4.730 4.730 4.459 0.271 RESID 140 (N): C 174.460 174.460 175.784 -1.324 RESID 140 (N): CA 52.790 52.790 54.215 -1.425 RESID 140 (N): CB 38.520 38.520 38.053 0.467 RESID 140 (N): H 9.213 9.213 8.390 0.823 RESID 141 (T): N 107.730 107.730 115.515 -7.785 RESID 141 (T): HA 3.853 3.853 4.175 -0.322 RESID 141 (T): C 176.410 176.410 174.567 1.843 RESID 141 (T): CA 61.560 61.560 63.221 -1.661 RESID 141 (T): CB 69.450 69.450 69.689 -0.239 RESID 141 (T): H 7.003 7.003 7.516 -0.513 RESID 142 (I): N 129.530 129.530 123.418 6.112 RESID 142 (I): HA 3.976 3.976 4.168 -0.192 RESID 142 (I): C 176.020 176.020 175.552 0.468 RESID 142 (I): CA 62.150 62.150 61.330 0.820 RESID 142 (I): CB 37.890 37.890 38.684 -0.794 RESID 142 (I): H 9.030 9.030 8.319 0.711 RESID 143 (S): N 124.630 124.630 123.149 1.481 RESID 143 (S): HA 4.481 4.481 4.607 -0.126 RESID 143 (S): C 172.920 172.920 172.454 0.466 RESID 143 (S): CA 57.120 57.120 58.097 -0.977 RESID 143 (S): CB 60.710 60.710 64.497 -3.787 RESID 143 (S): H 8.709 8.709 8.483 0.226 RESID 144 (K): N 126.170 126.170 125.110 1.060 RESID 144 (K): HA 4.954 4.954 4.537 0.417 RESID 144 (K): C 175.910 175.910 176.387 -0.477 RESID 144 (K): CA 54.580 54.580 54.955 -0.375 RESID 144 (K): CB 35.170 35.170 35.212 -0.042 RESID 144 (K): H 8.043 8.043 8.216 -0.173 N HA C CA CB H RESID 4 (I): 9.683 -0.651 2.540 1.839 -2.594 0.468 RESID 5 (E): -2.716 -0.285 -1.511 -0.307 -1.389 -0.318 RESID 6 (E): -0.155 -0.295 -1.465 -0.887 0.257 -0.677 RESID 7 (F): 1.033 0.019 -0.194 0.240 0.521 -0.213 RESID 8 (L): 0.883 0.124 0.850 0.194 -0.616 0.166 RESID 9 (T): 0.776 -0.145 -0.314 0.277 -0.534 0.226 RESID 10 (A): -0.473 0.007 1.231 0.131 -0.462 0.149 RESID 11 (E): -1.472 -0.017 0.640 -0.161 -0.148 -0.033 RESID 12 (E): 2.696 -0.177 -1.194 -0.080 1.181 0.184 RESID 13 (E): -0.073 -0.551 -1.088 1.960 -0.235 0.254 RESID 14 (K): -1.944 -0.203 -1.437 0.145 -0.182 -0.375 RESID 15 (A): -2.281 -0.082 1.451 -0.113 -0.876 -0.064 RESID 16 (I): 0.513 -0.174 -0.994 0.849 -0.800 0.176 RESID 17 (V): 1.403 -0.147 0.850 0.966 -0.146 0.759 RESID 18 (D): 1.163 -0.254 0.573 0.194 -1.069 0.874 RESID 19 (A): 0.339 0.123 1.317 0.164 -0.877 0.554 RESID 20 (I): 4.045 -0.358 -1.435 3.052 1.509 0.553 RESID 21 (R): 0.838 -0.090 1.476 -0.728 -0.877 0.499 RESID 22 (D): 1.559 -0.288 1.464 1.129 -1.127 0.446 RESID 23 (A): 2.018 0.143 1.689 0.613 0.228 1.107 RESID 24 (E): -1.549 0.122 -1.018 -0.512 -1.455 0.163 RESID 25 (K): 0.292 -0.538 0.130 -0.202 -0.222 -0.232 RESID 26 (N): -1.888 -0.065 0.203 -0.430 -1.032 -0.170 RESID 27 (T): 0.237 0.459 -2.182 -3.544 -0.056 0.008 RESID 28 (S): -1.429 0.090 1.270 0.606 0.924 -1.061 RESID 29 (G): 3.145 ----- -2.837 0.335 ----- 1.610 RESID 30 (E): 0.692 0.067 -0.390 -1.103 1.085 -1.787 RESID 31 (I): -3.381 0.266 0.648 -0.525 2.043 -0.232 RESID 32 (R): -2.598 0.182 0.079 0.520 -0.417 0.036 RESID 33 (V): -2.130 0.369 -0.093 -1.570 0.589 -0.200 RESID 34 (H): -1.400 0.613 -0.422 0.350 4.763 -0.640 RESID 35 (L): -4.010 0.148 0.254 -1.804 0.239 -0.248 RESID 36 (E): -8.815 0.063 -1.469 -0.610 -1.227 -0.456 RESID 37 (K): 0.686 -0.403 -1.201 2.048 -0.055 0.567 RESID 38 (T): -3.184 -0.193 -1.140 -1.246 -0.283 -0.455 RESID 39 (S): -6.127 -0.195 1.039 -0.011 -0.118 -0.691 RESID 40 (E): 0.875 -0.159 -0.597 0.623 -0.192 0.215 RESID 41 (I): 0.658 0.034 0.539 0.476 -0.145 0.069 RESID 42 (D): 0.671 -0.351 -0.112 0.545 1.764 -0.306 RESID 43 (V): -2.067 0.065 -1.989 -0.921 -0.776 -0.426 RESID 44 (F): 1.238 -0.264 0.417 0.755 -0.006 -0.082 RESID 45 (D): 0.916 -0.004 0.154 -0.430 -2.637 -1.079 RESID 46 (R): -0.023 -0.086 -1.255 -2.116 -1.517 0.122 RESID 47 (A): -0.532 -0.591 -1.024 0.124 -0.699 -0.164 RESID 48 (M): -2.678 -0.772 0.123 -0.220 0.736 -0.313 RESID 49 (D): 1.535 0.052 0.424 -0.401 -0.758 -0.283 RESID 50 (V): 2.146 -0.367 -1.053 0.625 -1.137 0.258 RESID 51 (F): -0.581 -0.427 -0.029 0.044 0.044 0.182 RESID 52 (H): -2.185 -0.067 0.950 -0.363 -1.610 -0.700 RESID 53 (N): 5.567 -0.194 0.550 0.681 -0.208 0.546 RESID 54 (L): -0.586 -0.181 -0.053 -0.614 0.973 0.533 RESID 55 (K): 1.366 0.021 0.242 -0.595 -1.770 0.646 RESID 56 (M): -2.131 -0.387 -2.936 -1.797 -3.248 0.269 RESID 57 (D): -4.247 -0.004 -0.666 -2.713 -0.562 0.529 RESID 58 (N): 2.330 0.360 -1.385 -1.921 -1.416 -0.466 RESID 59 (T): -5.431 0.180 -0.266 -2.713 1.110 0.358 RESID 60 (K): -1.969 -0.219 1.515 0.824 -0.113 1.284 RESID 61 (L): -2.314 -0.013 -0.366 -1.173 -1.473 1.030 RESID 62 (Q): 2.545 -0.316 0.008 -0.445 0.094 -0.045 RESID 63 (N): -1.228 -0.461 -0.714 -1.562 -3.859 0.549 RESID 64 (G): -2.201 ----- -0.035 -0.261 ----- 0.781 RESID 65 (V): -5.404 0.214 -1.515 -0.645 1.126 -0.269 RESID 66 (L): -1.177 -0.323 0.078 -1.371 1.120 0.130 RESID 67 (I): -1.653 -0.011 -1.608 0.273 -0.139 -0.253 RESID 68 (Y): -0.910 -0.281 0.085 -0.699 1.106 -0.093 RESID 69 (V): -1.787 -0.268 -1.252 0.133 -0.737 -0.498 RESID 70 (A): -0.324 -0.525 -0.405 -0.819 -1.858 -1.039 RESID 71 (V): 0.877 -0.895 1.522 0.825 0.582 -0.234 RESID 72 (E): -0.583 -0.300 -0.207 0.688 -0.667 1.168 RESID 73 (D): -1.747 -0.192 -0.799 -0.128 -0.170 -1.011 RESID 74 (K): -2.034 -0.502 -0.222 -0.330 -1.975 0.116 RESID 75 (T): -4.837 -0.019 -0.791 -0.717 0.342 0.080 RESID 76 (F): -7.994 0.349 -0.488 -0.382 1.534 -0.256 RESID 77 (V): -1.690 -0.487 -1.477 0.173 1.575 0.214 RESID 78 (I): 0.320 -0.516 -1.293 -0.293 -1.274 -0.244 RESID 79 (Y): 1.790 -0.549 -0.991 0.136 -1.645 -0.027 RESID 80 (G): 0.288 ----- -1.781 -0.510 ----- -0.177 RESID 81 (D): -4.947 -0.056 -0.969 -1.249 -1.699 -0.595 RESID 82 (K): -0.781 -0.158 -2.345 0.004 1.286 0.706 RESID 83 (G): -2.826 ----- 0.778 -0.780 ----- 0.280 RESID 84 (I): -5.507 0.093 -0.957 -2.077 0.938 -0.334 RESID 85 (N): 0.684 -0.274 -0.223 0.412 -0.041 -0.403 RESID 86 (D): -2.986 -0.202 -0.936 -0.093 -0.124 0.304 RESID 87 (V): -4.845 0.190 -0.324 -1.973 1.036 -0.485 RESID 88 (V): -0.091 -0.575 1.208 1.026 -1.087 -0.963 RESID 89 (S): -2.522 -0.244 0.505 0.895 -1.134 -0.730 RESID 90 (D): -2.706 -0.106 -1.477 -0.116 -0.180 -0.215 RESID 91 (D): -1.825 0.053 -0.415 -3.427 -0.513 -0.355 RESID 92 (F): 1.343 -0.571 0.307 1.183 0.942 -0.328 RESID 93 (W): -5.722 0.167 -1.642 -3.840 0.669 0.666 RESID 94 (D): 2.384 -0.122 0.473 1.054 -1.720 -0.717 RESID 95 (T): 0.574 0.051 0.874 -0.294 -0.242 0.452 RESID 96 (T): 4.509 -0.267 -1.001 1.727 -0.397 0.556 RESID 97 (R): -1.459 -0.192 -0.368 0.394 -0.293 0.932 RESID 98 (N): -2.018 -0.077 -0.681 -0.258 0.051 0.039 RESID 99 (A): -2.624 0.006 0.513 -0.265 -0.502 -0.042 RESID 100 (I): -2.873 -0.316 0.469 -0.721 0.253 -0.161 RESID 101 (Q): -0.610 0.068 -0.503 -0.039 -0.025 0.110 RESID 102 (L): -2.697 -0.110 0.551 -0.060 0.518 0.344 RESID 103 (Q): -4.569 0.300 0.994 -2.128 -0.918 -1.048 RESID 104 (F): 3.471 -0.461 2.260 -1.332 -2.428 0.351 RESID 105 (K): 0.561 0.075 -1.620 -0.197 -0.447 0.377 RESID 106 (Q): -2.191 0.220 -1.302 -2.019 0.586 -0.764 RESID 107 (G): 1.070 ----- -1.020 0.429 ----- -0.110 RESID 108 (N): -0.959 -0.014 -0.261 0.282 -0.075 -0.229 RESID 109 (F): -0.653 0.504 -0.250 -0.242 0.123 0.204 RESID 110 (K): -1.279 -0.188 -0.621 -0.528 -2.271 0.121 RESID 111 (Q): -1.428 -0.579 -0.722 -1.079 0.342 0.221 RESID 112 (G): -3.752 ----- -2.382 1.847 ----- 0.138 RESID 113 (L): -3.846 -0.097 -1.412 0.162 -0.100 -0.538 RESID 114 (V): -0.972 -0.217 -0.413 0.406 0.133 -0.293 RESID 115 (D): -0.034 -0.111 1.232 -0.893 -0.897 0.175 RESID 116 (G): -0.749 ----- -2.453 0.305 ----- 0.361 RESID 117 (I): 0.519 -0.248 -0.995 0.549 -0.096 0.143 RESID 118 (E): -0.181 0.067 1.260 -0.251 0.195 -0.200 RESID 119 (K): -1.067 -0.159 0.185 -0.999 -0.897 -0.130 RESID 120 (A): 2.731 0.269 0.875 0.048 -0.879 1.396 RESID 121 (G): -2.682 ----- -1.371 0.468 ----- -0.038 RESID 122 (M): -4.170 0.142 -0.037 -1.835 -0.368 -0.731 RESID 123 (A): 1.509 -0.272 0.524 -0.130 -0.630 0.420 RESID 124 (L): -3.721 0.043 0.055 -0.266 1.080 -0.026 RESID 125 (A): 0.954 -0.570 -1.298 0.762 0.718 -0.627 RESID 126 (K): -4.977 -0.304 -1.479 -0.161 0.089 -0.895 RESID 127 (Y): -2.895 -0.160 -1.688 -1.565 2.469 -0.861 RESID 128 (F): -0.781 -0.129 -1.385 0.037 -1.171 0.149 RESID 129 (P): ----- 0.022 -0.930 0.737 -0.433 ----- RESID 130 (W): -4.807 -0.565 -0.382 0.754 -0.874 -0.742 RESID 131 (K): 0.722 -0.041 -1.906 -1.047 0.945 0.302 RESID 132 (K): -5.119 -0.251 0.356 0.228 -0.378 -0.838 RESID 133 (D): -1.215 -0.286 -0.057 -1.092 -2.238 -0.073 RESID 134 (D): -2.718 -0.451 -0.564 1.739 1.271 -0.139 RESID 135 (I): 3.494 -0.154 1.276 -0.577 -0.013 0.161 RESID 136 (D): 6.158 1.040 0.122 -1.601 -2.258 0.462 RESID 137 (E): 0.831 -0.653 -0.368 2.180 2.100 -0.421 RESID 138 (L): -3.035 0.161 -1.096 -1.523 -1.724 -0.063 RESID 139 (P): ----- -0.366 0.889 0.520 -0.637 ----- RESID 140 (N): 0.593 0.271 -1.324 -1.425 0.467 0.823 RESID 141 (T): -7.785 -0.322 1.843 -1.661 -0.239 -0.513 RESID 142 (I): 6.112 -0.192 0.468 0.820 -0.794 0.711 RESID 143 (S): 1.481 -0.126 0.466 -0.977 -3.787 0.226 RESID 144 (K): 1.060 0.417 -0.477 -0.375 -0.042 -0.173 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 139 Average Difference: 0.868 +/- 2.813 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 150 Average Difference: 0.124 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 142 Average Difference: 0.301 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 142 Average Difference: 0.263 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 134 Average Difference: 0.284 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 139 Average Difference: 0.011 +/- 0.551 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.145 0.172 RESID 3 (K): C 176.840 176.840 176.416 0.424 RESID 3 (K): CA 56.180 56.180 57.758 -1.578 RESID 3 (K): CB 33.030 33.030 32.599 0.431 RESID 4 (I): N 122.990 122.990 120.600 2.390 RESID 4 (I): HA 3.919 3.919 4.226 -0.307 RESID 4 (I): C 176.120 176.120 175.401 0.719 RESID 4 (I): CA 61.530 61.530 60.690 0.840 RESID 4 (I): CB 38.040 38.040 39.013 -0.973 RESID 4 (I): H 8.391 8.391 7.902 0.489 RESID 5 (E): N 123.430 123.430 126.127 -2.697 RESID 5 (E): HA 4.116 4.116 4.440 -0.324 RESID 5 (E): C 175.830 175.830 175.767 0.063 RESID 5 (E): CA 56.900 56.900 56.841 0.059 RESID 5 (E): CB 29.350 29.350 31.085 -1.736 RESID 5 (E): H 8.508 8.508 8.870 -0.362 RESID 6 (E): N 119.490 119.490 119.217 0.273 RESID 6 (E): HA 4.128 4.128 4.637 -0.509 RESID 6 (E): C 176.270 176.270 175.448 0.822 RESID 6 (E): CA 55.700 55.700 55.853 -0.153 RESID 6 (E): CB 30.190 30.190 31.232 -1.042 RESID 6 (E): H 7.843 7.843 8.295 -0.452 RESID 7 (F): N 121.090 121.090 121.950 -0.860 RESID 7 (F): HA 4.284 4.284 4.588 -0.304 RESID 7 (F): C 174.810 174.810 175.771 -0.961 RESID 7 (F): CA 59.660 59.660 57.646 2.014 RESID 7 (F): CB 39.990 39.990 39.918 0.072 RESID 7 (F): H 8.092 8.092 8.861 -0.769 RESID 8 (L): N 116.700 116.700 118.923 -2.223 RESID 8 (L): HA 4.792 4.792 5.060 -0.268 RESID 8 (L): C 176.940 176.940 176.740 0.200 RESID 8 (L): CA 52.730 52.730 52.764 -0.034 RESID 8 (L): CB 45.650 45.650 45.369 0.281 RESID 8 (L): H 7.721 7.721 7.661 0.060 RESID 9 (T): N 113.700 113.700 113.209 0.491 RESID 9 (T): HA 4.397 4.397 4.426 -0.029 RESID 9 (T): C 175.410 175.410 175.866 -0.456 RESID 9 (T): CA 60.650 60.650 60.336 0.314 RESID 9 (T): CB 70.800 70.800 71.811 -1.011 RESID 9 (T): H 9.224 9.224 8.525 0.699 RESID 10 (A): N 123.350 123.350 125.267 -1.917 RESID 10 (A): HA 4.036 4.036 4.036 0.000 RESID 10 (A): C 181.050 181.050 179.225 1.825 RESID 10 (A): CA 55.500 55.500 55.130 0.370 RESID 10 (A): CB 17.914 17.914 18.427 -0.513 RESID 10 (A): H 8.881 8.881 8.778 0.102 RESID 11 (E): N 117.680 117.680 119.109 -1.429 RESID 11 (E): HA 3.949 3.949 3.987 -0.038 RESID 11 (E): C 179.500 179.500 178.895 0.605 RESID 11 (E): CA 59.490 59.490 59.781 -0.291 RESID 11 (E): CB 29.120 29.120 29.416 -0.296 RESID 11 (E): H 8.460 8.460 8.317 0.143 RESID 12 (E): N 121.860 121.860 118.869 2.991 RESID 12 (E): HA 3.818 3.818 4.074 -0.256 RESID 12 (E): C 178.130 178.130 179.272 -1.142 RESID 12 (E): CA 59.210 59.210 59.188 0.022 RESID 12 (E): CB 30.800 30.800 29.737 1.063 RESID 12 (E): H 7.698 7.698 7.585 0.113 RESID 13 (E): N 118.170 118.170 119.935 -1.765 RESID 13 (E): HA 3.640 3.640 4.059 -0.419 RESID 13 (E): C 178.070 178.070 178.923 -0.853 RESID 13 (E): CA 60.539 60.539 59.395 1.143 RESID 13 (E): CB 29.130 29.130 29.613 -0.483 RESID 13 (E): H 8.493 8.493 8.531 -0.038 RESID 14 (K): N 117.980 117.980 119.760 -1.780 RESID 14 (K): HA 3.887 3.887 3.984 -0.097 RESID 14 (K): C 177.420 177.420 178.939 -1.519 RESID 14 (K): CA 59.350 59.350 59.582 -0.232 RESID 14 (K): CB 32.200 32.200 32.270 -0.070 RESID 14 (K): H 7.650 7.650 8.136 -0.486 RESID 15 (A): N 119.210 119.210 121.750 -2.540 RESID 15 (A): HA 4.098 4.098 4.105 -0.007 RESID 15 (A): C 180.550 180.550 179.561 0.989 RESID 15 (A): CA 54.600 54.600 54.915 -0.315 RESID 15 (A): CB 17.790 17.790 18.514 -0.724 RESID 15 (A): H 7.362 7.362 7.550 -0.188 RESID 16 (I): N 119.990 119.990 119.141 0.849 RESID 16 (I): HA 3.493 3.493 3.726 -0.233 RESID 16 (I): C 176.510 176.510 177.499 -0.989 RESID 16 (I): CA 65.072 65.072 63.889 1.183 RESID 16 (I): CB 37.580 37.580 38.353 -0.773 RESID 16 (I): H 7.592 7.592 7.382 0.210 RESID 17 (V): N 121.520 121.520 122.110 -0.590 RESID 17 (V): HA 3.504 3.504 3.533 -0.029 RESID 17 (V): C 178.620 178.620 178.078 0.542 RESID 17 (V): CA 67.324 67.324 66.916 0.408 RESID 17 (V): CB 31.350 31.350 31.638 -0.288 RESID 17 (V): H 8.155 8.155 8.371 -0.216 RESID 18 (D): N 120.000 120.000 118.544 1.456 RESID 18 (D): HA 4.223 4.223 4.344 -0.121 RESID 18 (D): C 177.980 177.980 177.850 0.130 RESID 18 (D): CA 57.050 57.050 57.153 -0.103 RESID 18 (D): CB 39.410 39.410 40.508 -1.098 RESID 18 (D): H 8.605 8.605 8.278 0.327 RESID 19 (A): N 122.620 122.620 122.816 -0.196 RESID 19 (A): HA 4.194 4.194 4.080 0.114 RESID 19 (A): C 180.720 180.720 179.410 1.310 RESID 19 (A): CA 54.970 54.970 54.803 0.167 RESID 19 (A): CB 17.850 17.850 18.737 -0.887 RESID 19 (A): H 7.702 7.702 7.132 0.570 RESID 20 (I): N 122.620 122.620 118.855 3.765 RESID 20 (I): HA 3.309 3.309 3.664 -0.355 RESID 20 (I): C 176.740 176.740 178.174 -1.434 RESID 20 (I): CA 66.830 66.830 64.049 2.781 RESID 20 (I): CB 38.140 38.140 36.769 1.371 RESID 20 (I): H 8.234 8.234 7.730 0.504 RESID 21 (R): N 119.660 119.660 118.645 1.015 RESID 21 (R): HA 3.899 3.899 4.286 -0.387 RESID 21 (R): C 179.540 179.540 177.941 1.599 RESID 21 (R): CA 58.990 58.990 58.817 0.173 RESID 21 (R): CB 29.020 29.020 29.943 -0.923 RESID 21 (R): H 8.212 8.212 7.943 0.269 RESID 22 (D): N 118.640 118.640 118.709 -0.069 RESID 22 (D): HA 4.239 4.239 4.572 -0.333 RESID 22 (D): C 179.190 179.190 177.811 1.379 RESID 22 (D): CA 57.270 57.270 56.172 1.098 RESID 22 (D): CB 39.770 39.770 40.738 -0.968 RESID 22 (D): H 8.137 8.137 7.536 0.601 RESID 23 (A): N 126.120 126.120 124.376 1.744 RESID 23 (A): HA 4.207 4.207 3.972 0.235 RESID 23 (A): C 181.060 181.060 179.374 1.686 RESID 23 (A): CA 55.430 55.430 55.160 0.270 RESID 23 (A): CB 18.690 18.690 18.369 0.321 RESID 23 (A): H 8.500 8.500 7.953 0.547 RESID 24 (E): N 115.460 115.460 115.022 0.438 RESID 24 (E): HA 4.213 4.213 4.293 -0.080 RESID 24 (E): C 176.390 176.390 177.244 -0.854 RESID 24 (E): CA 58.180 58.180 57.420 0.760 RESID 24 (E): CB 28.200 28.200 28.904 -0.704 RESID 24 (E): H 8.451 8.451 8.115 0.336 RESID 25 (K): N 115.790 115.790 115.857 -0.067 RESID 25 (K): HA 3.739 3.739 4.481 -0.742 RESID 25 (K): C 176.020 176.020 175.751 0.269 RESID 25 (K): CA 56.220 56.220 54.655 1.565 RESID 25 (K): CB 32.070 32.070 31.850 0.220 RESID 25 (K): H 7.083 7.083 7.513 -0.430 RESID 26 (N): N 115.060 115.060 116.956 -1.896 RESID 26 (N): HA 4.749 4.749 4.728 0.021 RESID 26 (N): C 174.280 174.280 174.094 0.186 RESID 26 (N): CA 53.050 53.050 53.667 -0.617 RESID 26 (N): CB 40.410 40.410 41.376 -0.966 RESID 26 (N): H 7.931 7.931 8.166 -0.235 RESID 27 (T): N 113.430 113.430 112.844 0.586 RESID 27 (T): HA 5.507 5.507 4.886 0.621 RESID 27 (T): C 170.850 170.850 173.164 -2.314 RESID 27 (T): CA 57.130 57.130 60.913 -3.783 RESID 27 (T): CB 70.200 70.200 69.983 0.217 RESID 27 (T): H 7.619 7.619 7.665 -0.046 RESID 28 (S): N 119.450 119.450 120.177 -0.727 RESID 28 (S): HA 4.773 4.773 4.771 0.002 RESID 28 (S): C 176.330 176.330 174.397 1.933 RESID 28 (S): CA 58.913 58.913 59.124 -0.211 RESID 28 (S): CB 64.360 64.360 63.421 0.939 RESID 28 (S): H 7.706 7.706 8.968 -1.262 RESID 29 (G): N 111.350 111.350 109.695 1.655 RESID 29 (G): C 171.210 171.210 172.612 -1.402 RESID 29 (G): CA 44.643 44.643 44.544 0.099 RESID 29 (G): H 9.011 9.011 7.331 1.680 RESID 30 (E): N 120.620 120.620 123.353 -2.733 RESID 30 (E): HA 4.867 4.867 4.931 -0.064 RESID 30 (E): C 174.500 174.500 175.919 -1.419 RESID 30 (E): CA 54.320 54.320 55.406 -1.086 RESID 30 (E): CB 34.030 34.030 31.683 2.347 RESID 30 (E): H 6.897 6.897 8.488 -1.591 RESID 31 (I): N 121.650 121.650 123.105 -1.455 RESID 31 (I): HA 5.171 5.171 4.759 0.412 RESID 31 (I): C 175.550 175.550 175.963 -0.413 RESID 31 (I): CA 59.740 59.740 60.221 -0.481 RESID 31 (I): CB 42.520 42.520 40.077 2.443 RESID 31 (I): H 8.546 8.546 8.108 0.438 RESID 32 (R): N 121.690 121.690 124.738 -3.048 RESID 32 (R): HA 4.951 4.951 4.782 0.169 RESID 32 (R): C 173.740 173.740 174.255 -0.515 RESID 32 (R): CA 55.220 55.220 54.752 0.468 RESID 32 (R): CB 34.720 34.720 34.820 -0.100 RESID 32 (R): H 8.751 8.751 8.685 0.066 RESID 33 (V): N 120.770 120.770 121.845 -1.075 RESID 33 (V): HA 4.972 4.972 4.638 0.334 RESID 33 (V): C 173.790 173.790 174.024 -0.234 RESID 33 (V): CA 59.700 59.700 61.266 -1.566 RESID 33 (V): CB 34.820 34.820 34.281 0.539 RESID 33 (V): H 8.617 8.617 8.895 -0.278 RESID 34 (H): N 125.000 125.000 126.944 -1.944 RESID 34 (H): HA 5.743 5.743 5.379 0.364 RESID 34 (H): C 172.790 172.790 172.916 -0.126 RESID 34 (H): CA 54.370 54.370 53.854 0.516 RESID 34 (H): CB 36.840 36.840 32.684 4.156 RESID 34 (H): H 8.552 8.552 9.212 -0.660 RESID 35 (L): N 124.400 124.400 128.452 -4.052 RESID 35 (L): HA 4.800 4.800 4.830 -0.030 RESID 35 (L): C 174.490 174.490 174.119 0.371 RESID 35 (L): CA 52.190 52.190 53.901 -1.711 RESID 35 (L): CB 44.880 44.880 45.163 -0.283 RESID 35 (L): H 8.006 8.006 7.920 0.086 RESID 36 (E): N 116.112 116.112 125.350 -9.238 RESID 36 (E): HA 4.573 4.573 4.508 0.065 RESID 36 (E): C 174.350 174.350 175.188 -0.838 RESID 36 (E): CA 54.130 54.130 54.992 -0.862 RESID 36 (E): CB 31.960 31.960 33.193 -1.233 RESID 36 (E): H 8.235 8.235 8.563 -0.328 RESID 37 (K): N 121.210 121.210 121.404 -0.194 RESID 37 (K): HA 3.731 3.731 4.067 -0.336 RESID 37 (K): C 175.200 175.200 176.706 -1.506 RESID 37 (K): CA 61.410 61.410 58.944 2.466 RESID 37 (K): CB 33.090 33.090 33.112 -0.022 RESID 37 (K): H 9.055 9.055 8.488 0.567 RESID 38 (T): N 107.310 107.310 111.102 -3.792 RESID 38 (T): HA 4.448 4.448 4.641 -0.193 RESID 38 (T): C 171.420 171.420 173.462 -2.042 RESID 38 (T): CA 59.530 59.530 60.893 -1.363 RESID 38 (T): CB 69.570 69.570 71.112 -1.542 RESID 38 (T): H 7.480 7.480 7.668 -0.188 RESID 39 (S): N 116.050 116.050 118.327 -2.277 RESID 39 (S): HA 4.641 4.641 4.790 -0.149 RESID 39 (S): C 175.590 175.590 174.837 0.753 RESID 39 (S): CA 57.340 57.340 57.519 -0.179 RESID 39 (S): CB 64.560 64.560 65.251 -0.691 RESID 39 (S): H 8.177 8.177 8.470 -0.293 RESID 40 (E): N 124.630 124.630 120.934 3.696 RESID 40 (E): HA 4.118 4.118 4.464 -0.346 RESID 40 (E): C 176.520 176.520 175.773 0.747 RESID 40 (E): CA 58.100 58.100 57.133 0.967 RESID 40 (E): CB 29.950 29.950 29.952 -0.002 RESID 40 (E): H 8.905 8.905 8.640 0.265 RESID 41 (I): N 113.290 113.290 114.624 -1.334 RESID 41 (I): HA 4.460 4.460 4.327 0.133 RESID 41 (I): C 175.350 175.350 175.115 0.235 RESID 41 (I): CA 59.490 59.490 59.553 -0.063 RESID 41 (I): CB 40.150 40.150 38.904 1.246 RESID 41 (I): H 7.446 7.446 7.387 0.059 RESID 42 (D): N 122.230 122.230 122.361 -0.131 RESID 42 (D): HA 4.280 4.280 4.878 -0.598 RESID 42 (D): C 177.430 177.430 176.636 0.794 RESID 42 (D): CA 55.360 55.360 53.723 1.637 RESID 42 (D): CB 42.690 42.690 42.963 -0.273 RESID 42 (D): H 8.271 8.271 8.328 -0.057 RESID 43 (V): N 122.150 122.150 123.577 -1.427 RESID 43 (V): HA 3.569 3.569 3.507 0.062 RESID 43 (V): C 175.780 175.780 177.696 -1.916 RESID 43 (V): CA 65.420 65.420 65.503 -0.083 RESID 43 (V): CB 31.300 31.300 32.075 -0.775 RESID 43 (V): H 8.160 8.160 8.701 -0.541 RESID 44 (F): N 121.770 121.770 121.322 0.448 RESID 44 (F): HA 3.892 3.892 4.129 -0.237 RESID 44 (F): C 177.140 177.140 176.152 0.988 RESID 44 (F): CA 62.190 62.190 61.594 0.595 RESID 44 (F): CB 38.350 38.350 38.020 0.330 RESID 44 (F): H 8.101 8.101 8.296 -0.195 RESID 45 (D): N 119.540 119.540 118.556 0.984 RESID 45 (D): HA 4.106 4.106 4.147 -0.041 RESID 45 (D): C 178.380 178.380 179.203 -0.823 RESID 45 (D): CA 57.010 57.010 57.714 -0.704 RESID 45 (D): CB 37.900 37.900 39.857 -1.957 RESID 45 (D): H 7.317 7.317 8.500 -1.183 RESID 46 (R): N 119.920 119.920 119.583 0.337 RESID 46 (R): HA 3.733 3.733 3.941 -0.208 RESID 46 (R): C 176.750 176.750 178.177 -1.427 RESID 46 (R): CA 57.136 57.136 58.507 -1.371 RESID 46 (R): CB 28.590 28.590 29.625 -1.035 RESID 46 (R): H 8.246 8.246 7.994 0.253 RESID 47 (A): N 120.910 120.910 122.875 -1.965 RESID 47 (A): HA 3.048 3.048 3.852 -0.804 RESID 47 (A): C 177.810 177.810 179.032 -1.222 RESID 47 (A): CA 55.010 55.010 54.994 0.016 RESID 47 (A): CB 17.400 17.400 18.106 -0.706 RESID 47 (A): H 7.803 7.803 7.978 -0.175 RESID 48 (M): N 115.800 115.800 118.086 -2.286 RESID 48 (M): HA 2.568 2.568 3.385 -0.817 RESID 48 (M): C 177.790 177.790 177.616 0.174 RESID 48 (M): CA 58.910 58.910 59.081 -0.171 RESID 48 (M): CB 32.750 32.750 32.020 0.730 RESID 48 (M): H 7.148 7.148 7.743 -0.595 RESID 49 (D): N 121.130 121.130 119.262 1.868 RESID 49 (D): HA 4.326 4.326 4.219 0.107 RESID 49 (D): C 178.960 178.960 178.731 0.229 RESID 49 (D): CA 57.330 57.330 57.572 -0.242 RESID 49 (D): CB 40.180 40.180 40.845 -0.665 RESID 49 (D): H 7.656 7.656 7.768 -0.112 RESID 50 (V): N 122.030 122.030 119.860 2.170 RESID 50 (V): HA 3.150 3.150 3.621 -0.471 RESID 50 (V): C 176.610 176.610 177.817 -1.207 RESID 50 (V): CA 66.980 66.980 66.079 0.901 RESID 50 (V): CB 30.450 30.450 31.657 -1.207 RESID 50 (V): H 8.506 8.506 8.183 0.323 RESID 51 (F): N 120.010 120.010 121.528 -1.518 RESID 51 (F): HA 3.701 3.701 4.197 -0.496 RESID 51 (F): C 176.990 176.990 177.111 -0.121 RESID 51 (F): CA 61.610 61.610 61.544 0.066 RESID 51 (F): CB 39.350 39.350 39.303 0.047 RESID 51 (F): H 8.236 8.236 8.330 -0.094 RESID 52 (H): N 114.400 114.400 116.919 -2.519 RESID 52 (H): HA 4.322 4.322 4.501 -0.179 RESID 52 (H): C 179.389 179.389 178.364 1.025 RESID 52 (H): CA 59.670 59.670 58.645 1.025 RESID 52 (H): CB 28.380 28.380 29.944 -1.564 RESID 52 (H): H 7.595 7.595 8.323 -0.728 RESID 53 (N): N 125.300 125.300 118.593 6.707 RESID 53 (N): HA 4.346 4.346 4.650 -0.304 RESID 53 (N): C 177.560 177.560 176.671 0.889 RESID 53 (N): CA 56.260 56.260 55.449 0.811 RESID 53 (N): CB 38.020 38.020 38.466 -0.446 RESID 53 (N): H 9.216 9.216 8.650 0.566 RESID 54 (L): N 117.070 117.070 117.583 -0.513 RESID 54 (L): HA 4.114 4.114 4.483 -0.369 RESID 54 (L): C 175.780 175.780 175.599 0.181 RESID 54 (L): CA 54.400 54.400 54.559 -0.159 RESID 54 (L): CB 42.810 42.810 41.888 0.922 RESID 54 (L): H 8.270 8.270 7.726 0.544 RESID 55 (K): N 116.580 116.580 115.480 1.100 RESID 55 (K): HA 3.954 3.954 3.974 -0.020 RESID 55 (K): C 177.650 177.650 177.572 0.078 RESID 55 (K): CA 56.630 56.630 57.630 -1.000 RESID 55 (K): CB 28.110 28.110 30.093 -1.983 RESID 55 (K): H 7.953 7.953 7.440 0.513 RESID 56 (M): N 114.460 114.460 116.444 -1.984 RESID 56 (M): HA 3.624 3.624 4.015 -0.391 RESID 56 (M): C 174.010 174.010 176.118 -2.108 RESID 56 (M): CA 56.800 56.800 58.669 -1.869 RESID 56 (M): CB 28.620 28.620 32.007 -3.387 RESID 56 (M): H 7.496 7.496 7.621 -0.125 RESID 57 (D): N 113.610 113.610 116.932 -3.322 RESID 57 (D): HA 4.490 4.490 4.366 0.124 RESID 57 (D): C 176.060 176.060 175.695 0.365 RESID 57 (D): CA 53.030 53.030 54.367 -1.337 RESID 57 (D): CB 38.940 38.940 39.835 -0.895 RESID 57 (D): H 8.921 8.921 7.704 1.217 RESID 58 (N): N 119.880 119.880 119.881 -0.001 RESID 58 (N): HA 4.885 4.885 4.727 0.158 RESID 58 (N): C 174.060 174.060 174.354 -0.294 RESID 58 (N): CA 52.190 52.190 53.079 -0.889 RESID 58 (N): CB 37.230 37.230 38.128 -0.898 RESID 58 (N): H 7.070 7.070 7.382 -0.312 RESID 59 (T): N 108.570 108.570 111.669 -3.099 RESID 59 (T): HA 4.449 4.449 4.617 -0.168 RESID 59 (T): C 175.810 175.810 174.810 1.000 RESID 59 (T): CA 59.600 59.600 60.201 -0.601 RESID 59 (T): CB 70.900 70.900 72.031 -1.131 RESID 59 (T): H 7.636 7.636 7.589 0.047 RESID 60 (K): N 126.400 126.400 125.052 1.348 RESID 60 (K): HA 3.923 3.923 4.128 -0.205 RESID 60 (K): C 179.030 179.030 176.625 2.405 RESID 60 (K): CA 59.600 59.600 58.863 0.737 RESID 60 (K): CB 32.480 32.480 32.510 -0.030 RESID 60 (K): H 10.322 10.322 8.910 1.412 RESID 61 (L): N 114.780 114.780 116.320 -1.540 RESID 61 (L): HA 4.430 4.430 4.467 -0.037 RESID 61 (L): C 175.660 175.660 176.082 -0.422 RESID 61 (L): CA 52.830 52.830 54.121 -1.291 RESID 61 (L): CB 40.470 40.470 42.635 -2.165 RESID 61 (L): H 8.555 8.555 7.733 0.822 RESID 62 (Q): N 116.490 116.490 114.173 2.317 RESID 62 (Q): HA 3.715 3.715 3.898 -0.183 RESID 62 (Q): C 175.060 175.060 174.854 0.206 RESID 62 (Q): CA 56.440 56.440 56.784 -0.344 RESID 62 (Q): CB 26.480 26.480 26.135 0.345 RESID 62 (Q): H 7.526 7.526 7.749 -0.223 RESID 63 (N): N 114.760 114.760 115.891 -1.131 RESID 63 (N): HA 4.352 4.352 4.839 -0.487 RESID 63 (N): C 173.790 173.790 175.200 -1.410 RESID 63 (N): CA 50.680 50.680 52.153 -1.473 RESID 63 (N): CB 35.110 35.110 38.682 -3.572 RESID 63 (N): H 8.243 8.243 7.784 0.459 RESID 64 (G): N 105.820 105.820 108.116 -2.296 RESID 64 (G): C 172.650 172.650 173.178 -0.528 RESID 64 (G): CA 44.136 44.136 45.128 -0.992 RESID 64 (G): H 8.618 8.618 8.005 0.613 RESID 65 (V): N 120.490 120.490 126.724 -6.234 RESID 65 (V): HA 4.814 4.814 4.275 0.539 RESID 65 (V): C 172.610 172.610 174.392 -1.782 RESID 65 (V): CA 60.890 60.890 62.008 -1.118 RESID 65 (V): CB 35.570 35.570 33.693 1.877 RESID 65 (V): H 9.053 9.053 9.204 -0.151 RESID 66 (L): N 127.740 127.740 128.273 -0.533 RESID 66 (L): HA 5.097 5.097 5.403 -0.306 RESID 66 (L): C 175.120 175.120 174.667 0.453 RESID 66 (L): CA 51.870 51.870 53.595 -1.725 RESID 66 (L): CB 47.520 47.520 46.848 0.672 RESID 66 (L): H 9.245 9.245 9.159 0.086 RESID 67 (I): N 126.030 126.030 126.934 -0.904 RESID 67 (I): HA 4.484 4.484 4.833 -0.349 RESID 67 (I): C 173.290 173.290 174.818 -1.528 RESID 67 (I): CA 61.090 61.090 60.208 0.882 RESID 67 (I): CB 37.480 37.480 38.366 -0.886 RESID 67 (I): H 8.974 8.974 9.122 -0.148 RESID 68 (Y): N 129.400 129.400 130.083 -0.683 RESID 68 (Y): HA 4.887 4.887 5.097 -0.210 RESID 68 (Y): C 174.140 174.140 174.028 0.112 RESID 68 (Y): CA 56.990 56.990 57.991 -1.001 RESID 68 (Y): CB 40.790 40.790 39.706 1.084 RESID 68 (Y): H 8.999 8.999 8.958 0.041 RESID 69 (V): N 126.790 126.790 128.059 -1.269 RESID 69 (V): HA 4.401 4.401 4.673 -0.272 RESID 69 (V): C 172.350 172.350 173.654 -1.304 RESID 69 (V): CA 60.810 60.810 60.768 0.042 RESID 69 (V): CB 34.360 34.360 35.443 -1.083 RESID 69 (V): H 8.378 8.378 8.767 -0.389 RESID 70 (A): N 129.770 129.770 130.275 -0.505 RESID 70 (A): HA 4.592 4.592 5.124 -0.532 RESID 70 (A): C 177.620 177.620 178.075 -0.455 RESID 70 (A): CA 49.210 49.210 50.100 -0.890 RESID 70 (A): CB 17.470 17.470 19.067 -1.597 RESID 70 (A): H 8.078 8.078 8.374 -0.296 RESID 71 (V): N 120.880 120.880 120.507 0.373 RESID 71 (V): HA 2.847 2.847 3.542 -0.695 RESID 71 (V): C 178.310 178.310 176.631 1.679 RESID 71 (V): CA 66.030 66.030 64.444 1.586 RESID 71 (V): CB 32.110 32.110 30.896 1.214 RESID 71 (V): H 8.597 8.597 8.520 0.077 RESID 72 (E): N 119.350 119.350 119.203 0.147 RESID 72 (E): HA 3.955 3.955 4.296 -0.341 RESID 72 (E): C 177.650 177.650 177.597 0.053 RESID 72 (E): CA 59.260 59.260 58.421 0.839 RESID 72 (E): CB 28.940 28.940 29.598 -0.657 RESID 72 (E): H 9.107 9.107 7.873 1.234 RESID 73 (D): N 115.250 115.250 117.841 -2.591 RESID 73 (D): HA 4.544 4.544 4.777 -0.234 RESID 73 (D): C 175.460 175.460 175.947 -0.487 RESID 73 (D): CA 54.030 54.030 53.719 0.311 RESID 73 (D): CB 41.350 41.350 41.381 -0.031 RESID 73 (D): H 7.039 7.039 7.635 -0.596 RESID 74 (K): N 115.850 115.850 118.419 -2.569 RESID 74 (K): HA 3.502 3.502 3.857 -0.355 RESID 74 (K): C 174.920 174.920 175.290 -0.370 RESID 74 (K): CA 57.180 57.180 57.549 -0.369 RESID 74 (K): CB 29.100 29.100 31.028 -1.928 RESID 74 (K): H 8.012 8.012 7.851 0.161 RESID 75 (T): N 111.710 111.710 112.597 -0.887 RESID 75 (T): HA 4.725 4.725 4.794 -0.069 RESID 75 (T): C 172.150 172.150 172.826 -0.676 RESID 75 (T): CA 60.740 60.740 60.114 0.626 RESID 75 (T): CB 70.900 70.900 71.085 -0.185 RESID 75 (T): H 7.763 7.763 7.446 0.317 RESID 76 (F): N 117.220 117.220 118.362 -1.142 RESID 76 (F): HA 5.968 5.968 5.490 0.478 RESID 76 (F): C 173.250 173.250 173.336 -0.086 RESID 76 (F): CA 54.920 54.920 55.385 -0.465 RESID 76 (F): CB 42.780 42.780 41.593 1.187 RESID 76 (F): H 7.992 7.992 7.816 0.176 RESID 77 (V): N 120.030 120.030 121.599 -1.569 RESID 77 (V): HA 4.015 4.015 4.516 -0.501 RESID 77 (V): C 173.310 173.310 174.276 -0.966 RESID 77 (V): CA 60.840 60.840 61.086 -0.246 RESID 77 (V): CB 37.410 37.410 36.387 1.023 RESID 77 (V): H 9.447 9.447 9.160 0.287 RESID 78 (I): N 125.240 125.240 123.902 1.338 RESID 78 (I): HA 4.433 4.433 5.102 -0.669 RESID 78 (I): C 174.090 174.090 174.915 -0.825 RESID 78 (I): CA 60.081 60.081 60.123 -0.042 RESID 78 (I): CB 38.340 38.340 39.956 -1.616 RESID 78 (I): H 8.155 8.155 8.334 -0.179 RESID 79 (Y): N 130.130 130.130 128.399 1.731 RESID 79 (Y): HA 4.422 4.422 4.907 -0.485 RESID 79 (Y): C 172.740 172.740 173.335 -0.595 RESID 79 (Y): CA 57.390 57.390 56.678 0.712 RESID 79 (Y): CB 40.820 40.820 43.018 -2.198 RESID 79 (Y): H 9.328 9.328 9.240 0.088 RESID 80 (G): N 114.140 114.140 112.639 1.501 RESID 80 (G): C 171.090 171.090 172.341 -1.251 RESID 80 (G): CA 42.860 42.860 43.611 -0.751 RESID 80 (G): H 7.837 7.837 7.711 0.126 RESID 81 (D): N 115.660 115.660 121.066 -5.406 RESID 81 (D): HA 4.248 4.248 4.554 -0.306 RESID 81 (D): C 176.980 176.980 177.846 -0.866 RESID 81 (D): CA 51.950 51.950 53.182 -1.232 RESID 81 (D): CB 41.260 41.260 43.525 -2.265 RESID 81 (D): H 7.633 7.633 8.541 -0.908 RESID 82 (K): N 120.470 120.470 121.484 -1.014 RESID 82 (K): HA 3.764 3.764 3.972 -0.208 RESID 82 (K): C 176.350 176.350 178.568 -2.218 RESID 82 (K): CA 59.290 59.290 59.867 -0.577 RESID 82 (K): CB 33.720 33.720 32.370 1.350 RESID 82 (K): H 9.212 9.212 8.688 0.524 RESID 83 (G): N 105.260 105.260 108.278 -3.018 RESID 83 (G): C 176.540 176.540 175.993 0.547 RESID 83 (G): CA 46.260 46.260 47.169 -0.909 RESID 83 (G): H 8.367 8.367 7.979 0.388 RESID 84 (I): N 117.510 117.510 122.961 -5.451 RESID 84 (I): HA 3.644 3.644 3.604 0.040 RESID 84 (I): C 177.010 177.010 177.938 -0.928 RESID 84 (I): CA 63.636 63.636 65.784 -2.148 RESID 84 (I): CB 38.820 38.820 37.931 0.889 RESID 84 (I): H 7.040 7.040 7.412 -0.372 RESID 85 (N): N 117.400 117.400 116.661 0.739 RESID 85 (N): HA 4.115 4.115 4.399 -0.284 RESID 85 (N): C 176.600 176.600 176.605 -0.005 RESID 85 (N): CA 55.840 55.840 55.624 0.216 RESID 85 (N): CB 37.720 37.720 38.047 -0.327 RESID 85 (N): H 7.351 7.351 7.741 -0.390 RESID 86 (D): N 115.890 115.890 119.277 -3.387 RESID 86 (D): HA 4.391 4.391 4.575 -0.184 RESID 86 (D): C 177.240 177.240 177.723 -0.483 RESID 86 (D): CA 56.260 56.260 56.371 -0.111 RESID 86 (D): CB 41.200 41.200 41.299 -0.099 RESID 86 (D): H 8.377 8.377 8.281 0.096 RESID 87 (V): N 109.640 109.640 117.643 -8.003 RESID 87 (V): HA 4.473 4.473 4.103 0.370 RESID 87 (V): C 175.780 175.780 175.866 -0.086 RESID 87 (V): CA 61.320 61.320 63.178 -1.858 RESID 87 (V): CB 34.170 34.170 33.477 0.693 RESID 87 (V): H 7.196 7.196 7.886 -0.690 RESID 88 (V): N 113.200 113.200 112.721 0.479 RESID 88 (V): HA 3.789 3.789 4.217 -0.428 RESID 88 (V): C 175.760 175.760 174.398 1.362 RESID 88 (V): CA 60.640 60.640 59.551 1.089 RESID 88 (V): CB 32.970 32.970 34.104 -1.134 RESID 88 (V): H 6.921 6.921 7.813 -0.892 RESID 89 (S): N 114.460 114.460 117.576 -3.116 RESID 89 (S): HA 4.546 4.546 4.734 -0.188 RESID 89 (S): C 175.720 175.720 174.812 0.908 RESID 89 (S): CA 57.330 57.330 57.258 0.072 RESID 89 (S): CB 64.500 64.500 65.066 -0.566 RESID 89 (S): H 7.738 7.738 8.596 -0.858 RESID 90 (D): N 120.250 120.250 121.374 -1.124 RESID 90 (D): HA 4.361 4.361 4.346 0.015 RESID 90 (D): C 176.630 176.630 177.929 -1.299 RESID 90 (D): CA 57.050 57.050 57.663 -0.613 RESID 90 (D): CB 40.540 40.540 40.664 -0.124 RESID 90 (D): H 8.687 8.687 8.828 -0.141 RESID 91 (D): N 116.800 116.800 117.420 -0.620 RESID 91 (D): HA 4.605 4.605 4.644 -0.039 RESID 91 (D): C 177.610 177.610 178.362 -0.752 RESID 91 (D): CA 52.890 52.890 56.946 -4.056 RESID 91 (D): CB 40.230 40.230 40.580 -0.350 RESID 91 (D): H 8.250 8.250 8.758 -0.508 RESID 92 (F): N 122.130 122.130 121.283 0.847 RESID 92 (F): HA 3.857 3.857 4.389 -0.532 RESID 92 (F): C 177.040 177.040 176.705 0.335 RESID 92 (F): CA 61.910 61.910 60.696 1.214 RESID 92 (F): CB 40.696 40.696 39.637 1.059 RESID 92 (F): H 7.564 7.564 7.823 -0.259 RESID 93 (W): N 113.980 113.980 119.831 -5.851 RESID 93 (W): HA 4.726 4.726 4.504 0.222 RESID 93 (W): C 176.420 176.420 178.115 -1.695 RESID 93 (W): CA 56.020 56.020 59.504 -3.484 RESID 93 (W): CB 29.990 29.990 29.122 0.868 RESID 93 (W): H 8.532 8.532 7.912 0.620 RESID 94 (D): N 122.120 122.120 119.285 2.835 RESID 94 (D): HA 4.228 4.228 4.410 -0.182 RESID 94 (D): C 178.550 178.550 178.606 -0.056 RESID 94 (D): CA 59.120 59.120 58.133 0.987 RESID 94 (D): CB 39.140 39.140 40.191 -1.050 RESID 94 (D): H 7.904 7.904 8.918 -1.014 RESID 95 (T): N 111.200 111.200 115.266 -4.066 RESID 95 (T): HA 4.004 4.004 4.014 -0.010 RESID 95 (T): C 177.630 177.630 176.546 1.084 RESID 95 (T): CA 65.560 65.560 66.745 -1.185 RESID 95 (T): CB 68.230 68.230 68.564 -0.334 RESID 95 (T): H 8.559 8.559 7.784 0.775 RESID 96 (T): N 123.230 123.230 118.846 4.384 RESID 96 (T): HA 3.725 3.725 3.793 -0.068 RESID 96 (T): C 175.410 175.410 176.512 -1.102 RESID 96 (T): CA 68.286 68.286 66.770 1.516 RESID 96 (T): CB 68.200 68.200 68.396 -0.196 RESID 96 (T): H 7.991 7.991 7.436 0.555 RESID 97 (R): N 119.960 119.960 121.125 -1.165 RESID 97 (R): HA 3.829 3.829 3.971 -0.142 RESID 97 (R): C 178.320 178.320 178.761 -0.441 RESID 97 (R): CA 60.390 60.390 59.966 0.424 RESID 97 (R): CB 29.870 29.870 30.207 -0.337 RESID 97 (R): H 8.825 8.825 8.017 0.808 RESID 98 (N): N 115.680 115.680 117.913 -2.233 RESID 98 (N): HA 4.390 4.390 4.472 -0.082 RESID 98 (N): C 176.620 176.620 177.602 -0.982 RESID 98 (N): CA 56.050 56.050 56.118 -0.069 RESID 98 (N): CB 38.220 38.220 38.017 0.203 RESID 98 (N): H 8.508 8.508 8.393 0.115 RESID 99 (A): N 120.830 120.830 123.454 -2.624 RESID 99 (A): HA 4.020 4.020 4.015 0.005 RESID 99 (A): C 179.800 179.800 179.146 0.654 RESID 99 (A): CA 54.770 54.770 55.020 -0.250 RESID 99 (A): CB 18.110 18.110 18.670 -0.560 RESID 99 (A): H 7.447 7.447 7.572 -0.125 RESID 100 (I): N 116.240 116.240 119.583 -3.343 RESID 100 (I): HA 3.203 3.203 3.428 -0.225 RESID 100 (I): C 178.050 178.050 177.718 0.332 RESID 100 (I): CA 64.550 64.550 65.109 -0.559 RESID 100 (I): CB 37.640 37.640 37.247 0.393 RESID 100 (I): H 7.339 7.339 7.578 -0.239 RESID 101 (Q): N 118.750 118.750 118.909 -0.159 RESID 101 (Q): HA 3.917 3.917 3.679 0.237 RESID 101 (Q): C 177.870 177.870 178.336 -0.466 RESID 101 (Q): CA 59.200 59.200 59.154 0.046 RESID 101 (Q): CB 28.860 28.860 28.909 -0.049 RESID 101 (Q): H 8.359 8.359 8.210 0.149 RESID 102 (L): N 117.790 117.790 120.454 -2.664 RESID 102 (L): HA 3.951 3.951 4.047 -0.096 RESID 102 (L): C 179.550 179.550 179.084 0.466 RESID 102 (L): CA 58.190 58.190 58.152 0.038 RESID 102 (L): CB 42.320 42.320 41.780 0.540 RESID 102 (L): H 8.119 8.119 7.653 0.466 RESID 103 (Q): N 113.650 113.650 118.323 -4.673 RESID 103 (Q): HA 4.426 4.426 4.160 0.266 RESID 103 (Q): C 179.680 179.680 178.655 1.025 RESID 103 (Q): CA 56.550 56.550 58.628 -2.078 RESID 103 (Q): CB 27.480 27.480 28.311 -0.831 RESID 103 (Q): H 6.636 6.636 7.762 -1.126 RESID 104 (F): N 123.740 123.740 120.488 3.252 RESID 104 (F): HA 3.895 3.895 4.375 -0.480 RESID 104 (F): C 180.130 180.130 177.972 2.158 RESID 104 (F): CA 59.760 59.760 61.126 -1.366 RESID 104 (F): CB 36.620 36.620 38.930 -2.310 RESID 104 (F): H 9.161 9.161 8.611 0.550 RESID 105 (K): N 119.280 119.280 118.620 0.660 RESID 105 (K): HA 4.126 4.126 4.041 0.085 RESID 105 (K): C 177.290 177.290 178.493 -1.203 RESID 105 (K): CA 58.913 58.913 59.117 -0.204 RESID 105 (K): CB 31.920 31.920 32.185 -0.265 RESID 105 (K): H 8.519 8.519 8.253 0.266 RESID 106 (Q): N 114.530 114.530 116.794 -2.264 RESID 106 (Q): HA 4.415 4.415 4.133 0.282 RESID 106 (Q): C 175.450 175.450 177.219 -1.769 RESID 106 (Q): CA 54.850 54.850 57.674 -2.824 RESID 106 (Q): CB 30.010 30.010 29.611 0.399 RESID 106 (Q): H 6.934 6.934 7.774 -0.840 RESID 107 (G): N 106.800 106.800 106.417 0.383 RESID 107 (G): C 173.140 173.140 173.914 -0.774 RESID 107 (G): CA 44.930 44.930 44.537 0.393 RESID 107 (G): H 7.722 7.722 8.123 -0.401 RESID 108 (N): N 120.230 120.230 120.718 -0.488 RESID 108 (N): HA 4.827 4.827 4.774 0.053 RESID 108 (N): C 174.820 174.820 174.955 -0.135 RESID 108 (N): CA 50.520 50.520 50.541 -0.021 RESID 108 (N): CB 37.090 37.090 37.594 -0.504 RESID 108 (N): H 7.654 7.654 8.033 -0.379 RESID 109 (F): N 122.130 122.130 122.422 -0.292 RESID 109 (F): HA 4.038 4.038 3.623 0.415 RESID 109 (F): C 177.270 177.270 177.488 -0.218 RESID 109 (F): CA 60.670 60.670 60.549 0.121 RESID 109 (F): CB 38.220 38.220 38.036 0.184 RESID 109 (F): H 7.231 7.231 6.924 0.307 RESID 110 (K): N 118.670 118.670 119.806 -1.136 RESID 110 (K): HA 3.610 3.610 3.850 -0.240 RESID 110 (K): C 177.680 177.680 178.439 -0.759 RESID 110 (K): CA 60.050 60.050 60.495 -0.445 RESID 110 (K): CB 29.680 29.680 32.105 -2.425 RESID 110 (K): H 8.727 8.727 8.620 0.107 RESID 111 (Q): N 117.980 117.980 118.245 -0.265 RESID 111 (Q): HA 3.491 3.491 4.079 -0.588 RESID 111 (Q): C 177.640 177.640 178.602 -0.962 RESID 111 (Q): CA 57.530 57.530 58.844 -1.314 RESID 111 (Q): CB 28.460 28.460 28.053 0.407 RESID 111 (Q): H 8.442 8.442 8.226 0.216 RESID 112 (G): N 103.740 103.740 108.007 -4.267 RESID 112 (G): C 173.970 173.970 176.546 -2.576 RESID 112 (G): CA 48.730 48.730 47.126 1.604 RESID 112 (G): H 8.196 8.196 8.287 -0.091 RESID 113 (L): N 119.640 119.640 122.994 -3.354 RESID 113 (L): HA 3.868 3.868 3.981 -0.113 RESID 113 (L): C 177.480 177.480 178.891 -1.411 RESID 113 (L): CA 58.150 58.150 57.782 0.368 RESID 113 (L): CB 41.920 41.920 42.047 -0.127 RESID 113 (L): H 7.614 7.614 8.109 -0.495 RESID 114 (V): N 118.510 118.510 120.816 -2.306 RESID 114 (V): HA 3.269 3.269 3.476 -0.207 RESID 114 (V): C 177.330 177.330 177.874 -0.544 RESID 114 (V): CA 67.787 67.787 67.463 0.325 RESID 114 (V): CB 31.600 31.600 31.490 0.110 RESID 114 (V): H 8.284 8.284 8.601 -0.317 RESID 115 (D): N 119.440 119.440 119.254 0.186 RESID 115 (D): HA 4.261 4.261 4.384 -0.123 RESID 115 (D): C 179.840 179.840 178.822 1.018 RESID 115 (D): CA 56.950 56.950 57.355 -0.405 RESID 115 (D): CB 39.840 39.840 40.242 -0.402 RESID 115 (D): H 8.724 8.724 8.637 0.087 RESID 116 (G): N 107.280 107.280 108.742 -1.462 RESID 116 (G): C 174.130 174.130 176.194 -2.064 RESID 116 (G): CA 47.190 47.190 46.960 0.230 RESID 116 (G): H 8.370 8.370 8.000 0.370 RESID 117 (I): N 123.350 123.350 122.760 0.590 RESID 117 (I): HA 3.307 3.307 3.530 -0.223 RESID 117 (I): C 176.750 176.750 177.751 -1.001 RESID 117 (I): CA 66.168 66.168 65.655 0.513 RESID 117 (I): CB 37.760 37.760 37.870 -0.110 RESID 117 (I): H 8.573 8.573 8.426 0.147 RESID 118 (E): N 119.220 119.220 120.117 -0.897 RESID 118 (E): HA 4.003 4.003 3.843 0.160 RESID 118 (E): C 180.600 180.600 179.057 1.543 RESID 118 (E): CA 59.472 59.472 60.144 -0.672 RESID 118 (E): CB 29.310 29.310 29.367 -0.057 RESID 118 (E): H 7.998 7.998 8.514 -0.516 RESID 119 (K): N 118.270 118.270 119.067 -0.797 RESID 119 (K): HA 3.897 3.897 4.028 -0.131 RESID 119 (K): C 179.040 179.040 179.018 0.022 RESID 119 (K): CA 58.090 58.090 59.430 -1.340 RESID 119 (K): CB 31.340 31.340 32.284 -0.944 RESID 119 (K): H 7.846 7.846 7.968 -0.122 RESID 120 (A): N 125.280 125.280 122.636 2.644 RESID 120 (A): HA 4.195 4.195 3.961 0.234 RESID 120 (A): C 180.230 180.230 179.460 0.770 RESID 120 (A): CA 55.040 55.040 55.064 -0.024 RESID 120 (A): CB 17.380 17.380 18.304 -0.924 RESID 120 (A): H 9.092 9.092 8.232 0.860 RESID 121 (G): N 104.130 104.130 106.777 -2.647 RESID 121 (G): C 174.930 174.930 176.368 -1.438 RESID 121 (G): CA 47.590 47.590 47.060 0.530 RESID 121 (G): H 8.606 8.606 8.588 0.018 RESID 122 (M): N 117.000 117.000 120.744 -3.744 RESID 122 (M): HA 4.183 4.183 4.079 0.104 RESID 122 (M): C 178.500 178.500 178.175 0.325 RESID 122 (M): CA 57.470 57.470 59.107 -1.637 RESID 122 (M): CB 32.200 32.200 32.734 -0.534 RESID 122 (M): H 7.284 7.284 8.301 -1.017 RESID 123 (A): N 124.060 124.060 120.453 3.607 RESID 123 (A): HA 4.076 4.076 4.354 -0.278 RESID 123 (A): C 180.880 180.880 180.440 0.440 RESID 123 (A): CA 54.760 54.760 54.494 0.266 RESID 123 (A): CB 17.590 17.590 18.787 -1.197 RESID 123 (A): H 8.308 8.308 7.813 0.495 RESID 124 (L): N 117.060 117.060 120.712 -3.652 RESID 124 (L): HA 4.270 4.270 4.296 -0.026 RESID 124 (L): C 179.170 179.170 179.026 0.144 RESID 124 (L): CA 57.840 57.840 57.995 -0.155 RESID 124 (L): CB 42.920 42.920 41.891 1.029 RESID 124 (L): H 8.871 8.871 8.871 -0.000 RESID 125 (A): N 120.950 120.950 120.471 0.479 RESID 125 (A): HA 3.956 3.956 4.480 -0.524 RESID 125 (A): C 177.740 177.740 179.117 -1.377 RESID 125 (A): CA 55.220 55.220 54.513 0.707 RESID 125 (A): CB 19.180 19.180 18.362 0.818 RESID 125 (A): H 7.829 7.829 8.470 -0.641 RESID 126 (K): N 113.320 113.320 118.365 -5.045 RESID 126 (K): HA 3.798 3.798 4.062 -0.264 RESID 126 (K): C 176.550 176.550 177.894 -1.344 RESID 126 (K): CA 58.490 58.490 58.684 -0.194 RESID 126 (K): CB 32.620 32.620 32.676 -0.056 RESID 126 (K): H 6.971 6.971 7.779 -0.808 RESID 127 (Y): N 113.850 113.850 115.898 -2.048 RESID 127 (Y): HA 4.067 4.067 4.196 -0.129 RESID 127 (Y): C 174.390 174.390 175.845 -1.455 RESID 127 (Y): CA 58.770 58.770 59.854 -1.084 RESID 127 (Y): CB 41.930 41.930 39.730 2.200 RESID 127 (Y): H 6.817 6.817 7.711 -0.894 RESID 128 (F): N 116.130 116.130 117.280 -1.150 RESID 128 (F): HA 4.907 4.907 5.043 -0.136 RESID 128 (F): C 172.450 172.450 173.859 -1.409 RESID 128 (F): CA 55.003 55.003 54.846 0.157 RESID 128 (F): CB 38.550 38.550 39.633 -1.083 RESID 128 (F): H 8.688 8.688 8.562 0.126 RESID 129 (P): HA 4.680 4.680 4.599 0.081 RESID 129 (P): C 175.720 175.720 176.623 -0.903 RESID 129 (P): CA 63.382 63.382 62.782 0.600 RESID 129 (P): CB 31.810 31.810 32.421 -0.611 RESID 130 (W): N 123.170 123.170 126.454 -3.284 RESID 130 (W): HA 4.031 4.031 4.545 -0.514 RESID 130 (W): C 175.310 175.310 175.209 0.101 RESID 130 (W): CA 59.510 59.510 58.431 1.079 RESID 130 (W): CB 29.300 29.300 30.183 -0.883 RESID 130 (W): H 7.910 7.910 8.681 -0.771 RESID 131 (K): N 127.060 127.060 125.817 1.243 RESID 131 (K): HA 4.260 4.260 4.280 -0.020 RESID 131 (K): C 174.450 174.450 175.642 -1.192 RESID 131 (K): CA 53.240 53.240 53.793 -0.553 RESID 131 (K): CB 35.250 35.250 34.319 0.931 RESID 131 (K): H 8.097 8.097 7.143 0.954 RESID 132 (K): N 116.250 116.250 121.312 -5.062 RESID 132 (K): HA 3.398 3.398 3.611 -0.213 RESID 132 (K): C 176.550 176.550 176.016 0.534 RESID 132 (K): CA 58.140 58.140 58.459 -0.319 RESID 132 (K): CB 31.880 31.880 32.490 -0.610 RESID 132 (K): H 7.761 7.761 8.260 -0.499 RESID 133 (D): N 116.600 116.600 118.383 -1.783 RESID 133 (D): HA 4.351 4.351 4.593 -0.241 RESID 133 (D): C 175.320 175.320 175.320 0.000 RESID 133 (D): CA 52.520 52.520 53.536 -1.016 RESID 133 (D): CB 38.720 38.720 40.197 -1.477 RESID 133 (D): H 7.633 7.633 7.932 -0.299 RESID 134 (D): N 119.140 119.140 120.828 -1.688 RESID 134 (D): HA 3.989 3.989 4.423 -0.434 RESID 134 (D): C 175.500 175.500 176.119 -0.619 RESID 134 (D): CA 56.410 56.410 55.048 1.362 RESID 134 (D): CB 42.740 42.740 41.362 1.378 RESID 134 (D): H 7.251 7.251 7.267 -0.016 RESID 135 (I): N 123.230 123.230 120.655 2.575 RESID 135 (I): HA 4.301 4.301 4.452 -0.151 RESID 135 (I): C 176.300 176.300 175.115 1.185 RESID 135 (I): CA 58.640 58.640 59.104 -0.464 RESID 135 (I): CB 40.800 40.800 37.166 3.634 RESID 135 (I): H 8.351 8.351 8.262 0.089 RESID 136 (D): N 131.670 131.670 125.099 6.571 RESID 136 (D): HA 5.640 5.640 4.565 1.075 RESID 136 (D): C 176.150 176.150 176.271 -0.121 RESID 136 (D): CA 52.560 52.560 55.062 -2.502 RESID 136 (D): CB 38.180 38.180 41.149 -2.969 RESID 136 (D): H 9.036 9.036 8.625 0.411 RESID 137 (E): N 125.270 125.270 123.433 1.837 RESID 137 (E): HA 3.735 3.735 4.491 -0.756 RESID 137 (E): C 176.110 176.110 176.290 -0.180 RESID 137 (E): CA 59.490 59.490 55.975 3.515 RESID 137 (E): CB 32.880 32.880 30.429 2.451 RESID 137 (E): H 8.435 8.435 8.636 -0.201 RESID 138 (L): N 117.210 117.210 122.699 -5.489 RESID 138 (L): HA 4.960 4.960 4.715 0.245 RESID 138 (L): C 173.560 173.560 174.429 -0.869 RESID 138 (L): CA 50.310 50.310 52.055 -1.745 RESID 138 (L): CB 41.350 41.350 43.635 -2.285 RESID 138 (L): H 8.308 8.308 7.656 0.652 RESID 139 (P): HA 4.335 4.335 4.619 -0.284 RESID 139 (P): C 177.700 177.700 176.997 0.703 RESID 139 (P): CA 62.550 62.550 62.387 0.163 RESID 139 (P): CB 32.520 32.520 32.589 -0.069 RESID 140 (N): N 120.930 120.930 121.124 -0.194 RESID 140 (N): HA 4.730 4.730 4.605 0.125 RESID 140 (N): C 174.460 174.460 175.000 -0.540 RESID 140 (N): CA 52.790 52.790 54.243 -1.453 RESID 140 (N): CB 38.520 38.520 39.085 -0.565 RESID 140 (N): H 9.213 9.213 8.841 0.372 RESID 141 (T): N 107.730 107.730 112.502 -4.772 RESID 141 (T): HA 3.853 3.853 4.347 -0.494 RESID 141 (T): C 176.410 176.410 174.817 1.593 RESID 141 (T): CA 61.560 61.560 61.680 -0.120 RESID 141 (T): CB 69.450 69.450 69.959 -0.509 RESID 141 (T): H 7.003 7.003 7.427 -0.424 RESID 142 (I): N 129.530 129.530 122.442 7.088 RESID 142 (I): HA 3.976 3.976 3.956 0.020 RESID 142 (I): C 176.020 176.020 176.179 -0.159 RESID 142 (I): CA 62.150 62.150 61.559 0.592 RESID 142 (I): CB 37.890 37.890 38.477 -0.587 RESID 142 (I): H 9.030 9.030 8.236 0.794 RESID 143 (S): N 124.630 124.630 124.246 0.384 RESID 143 (S): HA 4.481 4.481 4.737 -0.256 RESID 143 (S): C 172.920 172.920 172.976 -0.056 RESID 143 (S): CA 57.120 57.120 58.087 -0.967 RESID 143 (S): CB 60.710 60.710 64.432 -3.722 RESID 143 (S): H 8.709 8.709 8.741 -0.032 RESID 144 (K): N 126.170 126.170 122.755 3.415 RESID 144 (K): HA 4.954 4.954 4.552 0.402 RESID 144 (K): C 175.910 175.910 176.883 -0.973 RESID 144 (K): CA 54.580 54.580 54.714 -0.134 RESID 144 (K): CB 35.170 35.170 35.942 -0.772 RESID 144 (K): H 8.043 8.043 8.334 -0.291 N HA C CA CB H RESID 4 (I): 2.390 -0.307 0.719 0.840 -0.973 0.489 RESID 5 (E): -2.697 -0.324 0.063 0.059 -1.736 -0.362 RESID 6 (E): 0.273 -0.509 0.822 -0.153 -1.042 -0.452 RESID 7 (F): -0.860 -0.304 -0.961 2.014 0.072 -0.769 RESID 8 (L): -2.223 -0.268 0.200 -0.034 0.281 0.060 RESID 9 (T): 0.491 -0.029 -0.456 0.314 -1.011 0.699 RESID 10 (A): -1.917 0.000 1.825 0.370 -0.513 0.102 RESID 11 (E): -1.429 -0.038 0.605 -0.291 -0.296 0.143 RESID 12 (E): 2.991 -0.256 -1.142 0.022 1.063 0.113 RESID 13 (E): -1.765 -0.419 -0.853 1.143 -0.483 -0.038 RESID 14 (K): -1.780 -0.097 -1.519 -0.232 -0.070 -0.486 RESID 15 (A): -2.540 -0.007 0.989 -0.315 -0.724 -0.188 RESID 16 (I): 0.849 -0.233 -0.989 1.183 -0.773 0.210 RESID 17 (V): -0.590 -0.029 0.542 0.408 -0.288 -0.216 RESID 18 (D): 1.456 -0.121 0.130 -0.103 -1.098 0.327 RESID 19 (A): -0.196 0.114 1.310 0.167 -0.887 0.570 RESID 20 (I): 3.765 -0.355 -1.434 2.781 1.371 0.504 RESID 21 (R): 1.015 -0.387 1.599 0.173 -0.923 0.269 RESID 22 (D): -0.069 -0.333 1.379 1.098 -0.968 0.601 RESID 23 (A): 1.744 0.235 1.686 0.270 0.321 0.547 RESID 24 (E): 0.438 -0.080 -0.854 0.760 -0.704 0.336 RESID 25 (K): -0.067 -0.742 0.269 1.565 0.220 -0.430 RESID 26 (N): -1.896 0.021 0.186 -0.617 -0.966 -0.235 RESID 27 (T): 0.586 0.621 -2.314 -3.783 0.217 -0.046 RESID 28 (S): -0.727 0.002 1.933 -0.211 0.939 -1.262 RESID 29 (G): 1.655 ----- -1.402 0.099 ----- 1.680 RESID 30 (E): -2.733 -0.064 -1.419 -1.086 2.347 -1.591 RESID 31 (I): -1.455 0.412 -0.413 -0.481 2.443 0.438 RESID 32 (R): -3.048 0.169 -0.515 0.468 -0.100 0.066 RESID 33 (V): -1.075 0.334 -0.234 -1.566 0.539 -0.278 RESID 34 (H): -1.944 0.364 -0.126 0.516 4.156 -0.660 RESID 35 (L): -4.052 -0.030 0.371 -1.711 -0.283 0.086 RESID 36 (E): -9.238 0.065 -0.838 -0.862 -1.233 -0.328 RESID 37 (K): -0.194 -0.336 -1.506 2.466 -0.022 0.567 RESID 38 (T): -3.792 -0.193 -2.042 -1.363 -1.542 -0.188 RESID 39 (S): -2.277 -0.149 0.753 -0.179 -0.691 -0.293 RESID 40 (E): 3.696 -0.346 0.747 0.967 -0.002 0.265 RESID 41 (I): -1.334 0.133 0.235 -0.063 1.246 0.059 RESID 42 (D): -0.131 -0.598 0.794 1.637 -0.273 -0.057 RESID 43 (V): -1.427 0.062 -1.916 -0.083 -0.775 -0.541 RESID 44 (F): 0.448 -0.237 0.988 0.595 0.330 -0.195 RESID 45 (D): 0.984 -0.041 -0.823 -0.704 -1.957 -1.183 RESID 46 (R): 0.337 -0.208 -1.427 -1.371 -1.035 0.253 RESID 47 (A): -1.965 -0.804 -1.222 0.016 -0.706 -0.175 RESID 48 (M): -2.286 -0.817 0.174 -0.171 0.730 -0.595 RESID 49 (D): 1.868 0.107 0.229 -0.242 -0.665 -0.112 RESID 50 (V): 2.170 -0.471 -1.207 0.901 -1.207 0.323 RESID 51 (F): -1.518 -0.496 -0.121 0.066 0.047 -0.094 RESID 52 (H): -2.519 -0.179 1.025 1.025 -1.564 -0.728 RESID 53 (N): 6.707 -0.304 0.889 0.811 -0.446 0.566 RESID 54 (L): -0.513 -0.369 0.181 -0.159 0.922 0.544 RESID 55 (K): 1.100 -0.020 0.078 -1.000 -1.983 0.513 RESID 56 (M): -1.984 -0.391 -2.108 -1.869 -3.387 -0.125 RESID 57 (D): -3.322 0.124 0.365 -1.337 -0.895 1.217 RESID 58 (N): -0.001 0.158 -0.294 -0.889 -0.898 -0.312 RESID 59 (T): -3.099 -0.168 1.000 -0.601 -1.131 0.047 RESID 60 (K): 1.348 -0.205 2.405 0.737 -0.030 1.412 RESID 61 (L): -1.540 -0.037 -0.422 -1.291 -2.165 0.822 RESID 62 (Q): 2.317 -0.183 0.206 -0.344 0.345 -0.223 RESID 63 (N): -1.131 -0.487 -1.410 -1.473 -3.572 0.459 RESID 64 (G): -2.296 ----- -0.528 -0.992 ----- 0.613 RESID 65 (V): -6.234 0.539 -1.782 -1.118 1.877 -0.151 RESID 66 (L): -0.533 -0.306 0.453 -1.725 0.672 0.086 RESID 67 (I): -0.904 -0.349 -1.528 0.882 -0.886 -0.148 RESID 68 (Y): -0.683 -0.210 0.112 -1.001 1.084 0.041 RESID 69 (V): -1.269 -0.272 -1.304 0.042 -1.083 -0.389 RESID 70 (A): -0.505 -0.532 -0.455 -0.890 -1.597 -0.296 RESID 71 (V): 0.373 -0.695 1.679 1.586 1.214 0.077 RESID 72 (E): 0.147 -0.341 0.053 0.839 -0.657 1.234 RESID 73 (D): -2.591 -0.234 -0.487 0.311 -0.031 -0.596 RESID 74 (K): -2.569 -0.355 -0.370 -0.369 -1.928 0.161 RESID 75 (T): -0.887 -0.069 -0.676 0.626 -0.185 0.317 RESID 76 (F): -1.142 0.478 -0.086 -0.465 1.187 0.176 RESID 77 (V): -1.569 -0.501 -0.966 -0.246 1.023 0.287 RESID 78 (I): 1.338 -0.669 -0.825 -0.042 -1.616 -0.179 RESID 79 (Y): 1.731 -0.485 -0.595 0.712 -2.198 0.088 RESID 80 (G): 1.501 ----- -1.251 -0.751 ----- 0.126 RESID 81 (D): -5.406 -0.306 -0.866 -1.232 -2.265 -0.908 RESID 82 (K): -1.014 -0.208 -2.218 -0.577 1.350 0.524 RESID 83 (G): -3.018 ----- 0.547 -0.909 ----- 0.388 RESID 84 (I): -5.451 0.040 -0.928 -2.148 0.889 -0.372 RESID 85 (N): 0.739 -0.284 -0.005 0.216 -0.327 -0.390 RESID 86 (D): -3.387 -0.184 -0.483 -0.111 -0.099 0.096 RESID 87 (V): -8.003 0.370 -0.086 -1.858 0.693 -0.690 RESID 88 (V): 0.479 -0.428 1.362 1.089 -1.134 -0.892 RESID 89 (S): -3.116 -0.188 0.908 0.072 -0.566 -0.858 RESID 90 (D): -1.124 0.015 -1.299 -0.613 -0.124 -0.141 RESID 91 (D): -0.620 -0.039 -0.752 -4.056 -0.350 -0.508 RESID 92 (F): 0.847 -0.532 0.335 1.214 1.059 -0.259 RESID 93 (W): -5.851 0.222 -1.695 -3.484 0.868 0.620 RESID 94 (D): 2.835 -0.182 -0.056 0.987 -1.050 -1.014 RESID 95 (T): -4.066 -0.010 1.084 -1.185 -0.334 0.775 RESID 96 (T): 4.384 -0.068 -1.102 1.516 -0.196 0.555 RESID 97 (R): -1.165 -0.142 -0.441 0.424 -0.337 0.808 RESID 98 (N): -2.233 -0.082 -0.982 -0.069 0.203 0.115 RESID 99 (A): -2.624 0.005 0.654 -0.250 -0.560 -0.125 RESID 100 (I): -3.343 -0.225 0.332 -0.559 0.393 -0.239 RESID 101 (Q): -0.159 0.237 -0.466 0.046 -0.049 0.149 RESID 102 (L): -2.664 -0.096 0.466 0.038 0.540 0.466 RESID 103 (Q): -4.673 0.266 1.025 -2.078 -0.831 -1.126 RESID 104 (F): 3.252 -0.480 2.158 -1.366 -2.310 0.550 RESID 105 (K): 0.660 0.085 -1.203 -0.204 -0.265 0.266 RESID 106 (Q): -2.264 0.282 -1.769 -2.824 0.399 -0.840 RESID 107 (G): 0.383 ----- -0.774 0.393 ----- -0.401 RESID 108 (N): -0.488 0.053 -0.135 -0.021 -0.504 -0.379 RESID 109 (F): -0.292 0.415 -0.218 0.121 0.184 0.307 RESID 110 (K): -1.136 -0.240 -0.759 -0.445 -2.425 0.107 RESID 111 (Q): -0.265 -0.588 -0.962 -1.314 0.407 0.216 RESID 112 (G): -4.267 ----- -2.576 1.604 ----- -0.091 RESID 113 (L): -3.354 -0.113 -1.411 0.368 -0.127 -0.495 RESID 114 (V): -2.306 -0.207 -0.544 0.325 0.110 -0.317 RESID 115 (D): 0.186 -0.123 1.018 -0.405 -0.402 0.087 RESID 116 (G): -1.462 ----- -2.064 0.230 ----- 0.370 RESID 117 (I): 0.590 -0.223 -1.001 0.513 -0.110 0.147 RESID 118 (E): -0.897 0.160 1.543 -0.672 -0.057 -0.516 RESID 119 (K): -0.797 -0.131 0.022 -1.340 -0.944 -0.122 RESID 120 (A): 2.644 0.234 0.770 -0.024 -0.924 0.860 RESID 121 (G): -2.647 ----- -1.438 0.530 ----- 0.018 RESID 122 (M): -3.744 0.104 0.325 -1.637 -0.534 -1.017 RESID 123 (A): 3.607 -0.278 0.440 0.266 -1.197 0.495 RESID 124 (L): -3.652 -0.026 0.144 -0.155 1.029 -0.000 RESID 125 (A): 0.479 -0.524 -1.377 0.707 0.818 -0.641 RESID 126 (K): -5.045 -0.264 -1.344 -0.194 -0.056 -0.808 RESID 127 (Y): -2.048 -0.129 -1.455 -1.084 2.200 -0.894 RESID 128 (F): -1.150 -0.136 -1.409 0.157 -1.083 0.126 RESID 129 (P): ----- 0.081 -0.903 0.600 -0.611 ----- RESID 130 (W): -3.284 -0.514 0.101 1.079 -0.883 -0.771 RESID 131 (K): 1.243 -0.020 -1.192 -0.553 0.931 0.954 RESID 132 (K): -5.062 -0.213 0.534 -0.319 -0.610 -0.499 RESID 133 (D): -1.783 -0.241 0.000 -1.016 -1.477 -0.299 RESID 134 (D): -1.688 -0.434 -0.619 1.362 1.378 -0.016 RESID 135 (I): 2.575 -0.151 1.185 -0.464 3.634 0.089 RESID 136 (D): 6.571 1.075 -0.121 -2.502 -2.969 0.411 RESID 137 (E): 1.837 -0.756 -0.180 3.515 2.451 -0.201 RESID 138 (L): -5.489 0.245 -0.869 -1.745 -2.285 0.652 RESID 139 (P): ----- -0.284 0.703 0.163 -0.069 ----- RESID 140 (N): -0.194 0.125 -0.540 -1.453 -0.565 0.372 RESID 141 (T): -4.772 -0.494 1.593 -0.120 -0.509 -0.424 RESID 142 (I): 7.088 0.020 -0.159 0.592 -0.587 0.794 RESID 143 (S): 0.384 -0.256 -0.056 -0.967 -3.722 -0.032 RESID 144 (K): 3.415 0.402 -0.973 -0.134 -0.772 -0.291 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 139 Average Difference: 0.868 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 150 Average Difference: 0.132 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 142 Average Difference: 0.237 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 142 Average Difference: 0.192 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 134 Average Difference: 0.297 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 139 Average Difference: 0.012 +/- 0.548 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.317 4.317 4.004 0.313 RESID 3 (K): C 176.840 176.840 175.517 1.323 RESID 3 (K): CA 56.180 56.180 56.551 -0.371 RESID 3 (K): CB 33.030 33.030 31.249 1.781 RESID 4 (I): N 122.990 122.990 118.528 4.462 RESID 4 (I): HA 3.919 3.919 3.801 0.118 RESID 4 (I): C 176.120 176.120 177.286 -1.166 RESID 4 (I): CA 61.530 61.530 62.660 -1.130 RESID 4 (I): CB 38.040 38.040 37.579 0.461 RESID 4 (I): H 8.391 8.391 8.137 0.254 RESID 5 (E): N 123.430 123.430 119.391 4.039 RESID 5 (E): HA 4.116 4.116 4.120 -0.004 RESID 5 (E): C 175.830 175.830 176.163 -0.333 RESID 5 (E): CA 56.900 56.900 57.526 -0.626 RESID 5 (E): CB 29.350 29.350 30.079 -0.729 RESID 5 (E): H 8.508 8.508 8.319 0.189 RESID 6 (E): N 119.490 119.490 115.850 3.640 RESID 6 (E): HA 4.128 4.128 4.277 -0.149 RESID 6 (E): C 176.270 176.270 175.610 0.660 RESID 6 (E): CA 55.700 55.700 54.861 0.839 RESID 6 (E): CB 30.190 30.190 30.477 -0.287 RESID 6 (E): H 7.843 7.843 7.861 -0.018 RESID 7 (F): N 121.090 121.090 120.997 0.093 RESID 7 (F): HA 4.284 4.284 4.418 -0.134 RESID 7 (F): C 174.810 174.810 175.287 -0.477 RESID 7 (F): CA 59.660 59.660 59.792 -0.132 RESID 7 (F): CB 39.990 39.990 40.001 -0.011 RESID 7 (F): H 8.092 8.092 8.459 -0.367 RESID 8 (L): N 116.700 116.700 116.532 0.168 RESID 8 (L): HA 4.792 4.792 4.966 -0.174 RESID 8 (L): C 176.940 176.940 176.378 0.562 RESID 8 (L): CA 52.730 52.730 52.857 -0.127 RESID 8 (L): CB 45.650 45.650 45.998 -0.347 RESID 8 (L): H 7.721 7.721 7.332 0.389 RESID 9 (T): N 113.700 113.700 115.890 -2.190 RESID 9 (T): HA 4.397 4.397 4.535 -0.138 RESID 9 (T): C 175.410 175.410 176.293 -0.883 RESID 9 (T): CA 60.650 60.650 60.579 0.071 RESID 9 (T): CB 70.800 70.800 71.237 -0.437 RESID 9 (T): H 9.224 9.224 8.703 0.521 RESID 10 (A): N 123.350 123.350 126.602 -3.252 RESID 10 (A): HA 4.036 4.036 4.038 -0.002 RESID 10 (A): C 181.050 181.050 179.277 1.773 RESID 10 (A): CA 55.500 55.500 55.427 0.073 RESID 10 (A): CB 17.914 17.914 18.565 -0.651 RESID 10 (A): H 8.881 8.881 8.943 -0.062 RESID 11 (E): N 117.680 117.680 118.490 -0.810 RESID 11 (E): HA 3.949 3.949 3.990 -0.041 RESID 11 (E): C 179.500 179.500 178.981 0.519 RESID 11 (E): CA 59.490 59.490 59.547 -0.057 RESID 11 (E): CB 29.120 29.120 29.458 -0.338 RESID 11 (E): H 8.460 8.460 8.766 -0.306 RESID 12 (E): N 121.860 121.860 118.828 3.032 RESID 12 (E): HA 3.818 3.818 4.137 -0.319 RESID 12 (E): C 178.130 178.130 179.162 -1.032 RESID 12 (E): CA 59.210 59.210 59.030 0.180 RESID 12 (E): CB 30.800 30.800 29.878 0.922 RESID 12 (E): H 7.698 7.698 7.906 -0.208 RESID 13 (E): N 118.170 118.170 120.088 -1.918 RESID 13 (E): HA 3.640 3.640 4.014 -0.374 RESID 13 (E): C 178.070 178.070 178.658 -0.588 RESID 13 (E): CA 60.539 60.539 59.413 1.126 RESID 13 (E): CB 29.130 29.130 29.569 -0.439 RESID 13 (E): H 8.493 8.493 8.301 0.192 RESID 14 (K): N 117.980 117.980 119.964 -1.984 RESID 14 (K): HA 3.887 3.887 3.980 -0.093 RESID 14 (K): C 177.420 177.420 178.722 -1.302 RESID 14 (K): CA 59.350 59.350 59.508 -0.159 RESID 14 (K): CB 32.200 32.200 32.450 -0.250 RESID 14 (K): H 7.650 7.650 8.297 -0.647 RESID 15 (A): N 119.210 119.210 120.995 -1.785 RESID 15 (A): HA 4.098 4.098 4.095 0.003 RESID 15 (A): C 180.550 180.550 179.715 0.835 RESID 15 (A): CA 54.600 54.600 54.913 -0.313 RESID 15 (A): CB 17.790 17.790 18.447 -0.656 RESID 15 (A): H 7.362 7.362 7.573 -0.211 RESID 16 (I): N 119.990 119.990 119.312 0.678 RESID 16 (I): HA 3.493 3.493 3.704 -0.211 RESID 16 (I): C 176.510 176.510 177.568 -1.058 RESID 16 (I): CA 65.072 65.072 64.048 1.024 RESID 16 (I): CB 37.580 37.580 38.413 -0.834 RESID 16 (I): H 7.592 7.592 7.368 0.224 RESID 17 (V): N 121.520 121.520 121.589 -0.069 RESID 17 (V): HA 3.504 3.504 3.517 -0.013 RESID 17 (V): C 178.620 178.620 178.000 0.620 RESID 17 (V): CA 67.324 67.324 66.993 0.331 RESID 17 (V): CB 31.350 31.350 31.586 -0.236 RESID 17 (V): H 8.155 8.155 8.434 -0.279 RESID 18 (D): N 120.000 120.000 118.950 1.050 RESID 18 (D): HA 4.223 4.223 4.416 -0.193 RESID 18 (D): C 177.980 177.980 178.005 -0.025 RESID 18 (D): CA 57.050 57.050 57.350 -0.300 RESID 18 (D): CB 39.410 39.410 40.396 -0.986 RESID 18 (D): H 8.605 8.605 8.138 0.467 RESID 19 (A): N 122.620 122.620 122.170 0.450 RESID 19 (A): HA 4.194 4.194 4.106 0.088 RESID 19 (A): C 180.720 180.720 179.369 1.351 RESID 19 (A): CA 54.970 54.970 54.692 0.278 RESID 19 (A): CB 17.850 17.850 18.628 -0.778 RESID 19 (A): H 7.702 7.702 7.377 0.325 RESID 20 (I): N 122.620 122.620 119.042 3.578 RESID 20 (I): HA 3.309 3.309 3.742 -0.433 RESID 20 (I): C 176.740 176.740 177.853 -1.113 RESID 20 (I): CA 66.830 66.830 62.765 4.065 RESID 20 (I): CB 38.140 38.140 36.285 1.855 RESID 20 (I): H 8.234 8.234 7.577 0.657 RESID 21 (R): N 119.660 119.660 118.765 0.895 RESID 21 (R): HA 3.899 3.899 4.022 -0.123 RESID 21 (R): C 179.540 179.540 178.241 1.299 RESID 21 (R): CA 58.990 58.990 59.411 -0.421 RESID 21 (R): CB 29.020 29.020 29.931 -0.911 RESID 21 (R): H 8.212 8.212 7.906 0.306 RESID 22 (D): N 118.640 118.640 117.346 1.294 RESID 22 (D): HA 4.239 4.239 4.561 -0.322 RESID 22 (D): C 179.190 179.190 177.500 1.690 RESID 22 (D): CA 57.270 57.270 55.657 1.613 RESID 22 (D): CB 39.770 39.770 40.752 -0.982 RESID 22 (D): H 8.137 8.137 7.784 0.353 RESID 23 (A): N 126.120 126.120 124.371 1.749 RESID 23 (A): HA 4.207 4.207 4.049 0.158 RESID 23 (A): C 181.060 181.060 179.493 1.567 RESID 23 (A): CA 55.430 55.430 55.065 0.365 RESID 23 (A): CB 18.690 18.690 18.550 0.140 RESID 23 (A): H 8.500 8.500 7.776 0.724 RESID 24 (E): N 115.460 115.460 116.502 -1.042 RESID 24 (E): HA 4.213 4.213 4.388 -0.175 RESID 24 (E): C 176.390 176.390 177.088 -0.698 RESID 24 (E): CA 58.180 58.180 58.254 -0.074 RESID 24 (E): CB 28.200 28.200 28.976 -0.776 RESID 24 (E): H 8.451 8.451 7.972 0.479 RESID 25 (K): N 115.790 115.790 116.884 -1.094 RESID 25 (K): HA 3.739 3.739 4.395 -0.656 RESID 25 (K): C 176.020 176.020 175.989 0.031 RESID 25 (K): CA 56.220 56.220 56.390 -0.170 RESID 25 (K): CB 32.070 32.070 32.674 -0.604 RESID 25 (K): H 7.083 7.083 7.446 -0.363 RESID 26 (N): N 115.060 115.060 116.901 -1.841 RESID 26 (N): HA 4.749 4.749 4.788 -0.039 RESID 26 (N): C 174.280 174.280 174.215 0.065 RESID 26 (N): CA 53.050 53.050 53.659 -0.609 RESID 26 (N): CB 40.410 40.410 41.691 -1.281 RESID 26 (N): H 7.931 7.931 8.174 -0.243 RESID 27 (T): N 113.430 113.430 113.074 0.356 RESID 27 (T): HA 5.507 5.507 5.089 0.418 RESID 27 (T): C 170.850 170.850 173.199 -2.349 RESID 27 (T): CA 57.130 57.130 60.345 -3.215 RESID 27 (T): CB 70.200 70.200 70.109 0.091 RESID 27 (T): H 7.619 7.619 7.670 -0.051 RESID 28 (S): N 119.450 119.450 119.259 0.191 RESID 28 (S): HA 4.773 4.773 4.906 -0.133 RESID 28 (S): C 176.330 176.330 174.295 2.035 RESID 28 (S): CA 58.913 58.913 57.852 1.061 RESID 28 (S): CB 64.360 64.360 64.188 0.172 RESID 28 (S): H 7.706 7.706 8.679 -0.973 RESID 29 (G): N 111.350 111.350 108.375 2.975 RESID 29 (G): C 171.210 171.210 173.673 -2.463 RESID 29 (G): CA 44.643 44.643 43.832 0.811 RESID 29 (G): H 9.011 9.011 7.313 1.698 RESID 30 (E): N 120.620 120.620 119.908 0.712 RESID 30 (E): HA 4.867 4.867 4.781 0.086 RESID 30 (E): C 174.500 174.500 174.864 -0.364 RESID 30 (E): CA 54.320 54.320 55.069 -0.749 RESID 30 (E): CB 34.030 34.030 32.303 1.727 RESID 30 (E): H 6.897 6.897 8.625 -1.728 RESID 31 (I): N 121.650 121.650 125.595 -3.945 RESID 31 (I): HA 5.171 5.171 4.329 0.842 RESID 31 (I): C 175.550 175.550 175.214 0.336 RESID 31 (I): CA 59.740 59.740 60.727 -0.987 RESID 31 (I): CB 42.520 42.520 38.326 4.194 RESID 31 (I): H 8.546 8.546 8.975 -0.429 RESID 32 (R): N 121.690 121.690 126.555 -4.865 RESID 32 (R): HA 4.951 4.951 4.803 0.148 RESID 32 (R): C 173.740 173.740 174.231 -0.491 RESID 32 (R): CA 55.220 55.220 53.986 1.234 RESID 32 (R): CB 34.720 34.720 34.501 0.219 RESID 32 (R): H 8.751 8.751 8.682 0.069 RESID 33 (V): N 120.770 120.770 121.279 -0.509 RESID 33 (V): HA 4.972 4.972 4.715 0.257 RESID 33 (V): C 173.790 173.790 173.971 -0.181 RESID 33 (V): CA 59.700 59.700 61.177 -1.477 RESID 33 (V): CB 34.820 34.820 34.893 -0.073 RESID 33 (V): H 8.617 8.617 8.656 -0.039 RESID 34 (H): N 125.000 125.000 126.519 -1.519 RESID 34 (H): HA 5.743 5.743 5.224 0.519 RESID 34 (H): C 172.790 172.790 172.936 -0.146 RESID 34 (H): CA 54.370 54.370 53.810 0.560 RESID 34 (H): CB 36.840 36.840 32.769 4.071 RESID 34 (H): H 8.552 8.552 9.006 -0.454 RESID 35 (L): N 124.400 124.400 128.198 -3.798 RESID 35 (L): HA 4.800 4.800 4.810 -0.010 RESID 35 (L): C 174.490 174.490 174.218 0.272 RESID 35 (L): CA 52.190 52.190 53.749 -1.559 RESID 35 (L): CB 44.880 44.880 45.307 -0.427 RESID 35 (L): H 8.006 8.006 8.050 -0.044 RESID 36 (E): N 116.112 116.112 124.277 -8.165 RESID 36 (E): HA 4.573 4.573 4.560 0.013 RESID 36 (E): C 174.350 174.350 175.426 -1.076 RESID 36 (E): CA 54.130 54.130 55.502 -1.372 RESID 36 (E): CB 31.960 31.960 33.178 -1.218 RESID 36 (E): H 8.235 8.235 8.034 0.201 RESID 37 (K): N 121.210 121.210 122.435 -1.225 RESID 37 (K): HA 3.731 3.731 4.125 -0.394 RESID 37 (K): C 175.200 175.200 176.800 -1.600 RESID 37 (K): CA 61.410 61.410 60.112 1.298 RESID 37 (K): CB 33.090 33.090 32.939 0.151 RESID 37 (K): H 9.055 9.055 8.907 0.148 RESID 38 (T): N 107.310 107.310 109.075 -1.765 RESID 38 (T): HA 4.448 4.448 4.543 -0.095 RESID 38 (T): C 171.420 171.420 172.889 -1.469 RESID 38 (T): CA 59.530 59.530 60.127 -0.597 RESID 38 (T): CB 69.570 69.570 69.376 0.194 RESID 38 (T): H 7.480 7.480 7.767 -0.287 RESID 39 (S): N 116.050 116.050 118.369 -2.319 RESID 39 (S): HA 4.641 4.641 4.826 -0.185 RESID 39 (S): C 175.590 175.590 174.350 1.240 RESID 39 (S): CA 57.340 57.340 57.612 -0.272 RESID 39 (S): CB 64.560 64.560 65.126 -0.566 RESID 39 (S): H 8.177 8.177 8.605 -0.428 RESID 40 (E): N 124.630 124.630 121.018 3.612 RESID 40 (E): HA 4.118 4.118 4.341 -0.223 RESID 40 (E): C 176.520 176.520 176.453 0.067 RESID 40 (E): CA 58.100 58.100 57.076 1.024 RESID 40 (E): CB 29.950 29.950 29.852 0.098 RESID 40 (E): H 8.905 8.905 8.577 0.328 RESID 41 (I): N 113.290 113.290 114.739 -1.449 RESID 41 (I): HA 4.460 4.460 4.458 0.002 RESID 41 (I): C 175.350 175.350 174.549 0.801 RESID 41 (I): CA 59.490 59.490 59.942 -0.452 RESID 41 (I): CB 40.150 40.150 39.387 0.763 RESID 41 (I): H 7.446 7.446 7.402 0.044 RESID 42 (D): N 122.230 122.230 122.814 -0.584 RESID 42 (D): HA 4.280 4.280 4.951 -0.671 RESID 42 (D): C 177.430 177.430 176.745 0.685 RESID 42 (D): CA 55.360 55.360 53.314 2.046 RESID 42 (D): CB 42.690 42.690 42.507 0.183 RESID 42 (D): H 8.271 8.271 8.303 -0.032 RESID 43 (V): N 122.150 122.150 122.612 -0.462 RESID 43 (V): HA 3.569 3.569 3.370 0.199 RESID 43 (V): C 175.780 175.780 177.412 -1.632 RESID 43 (V): CA 65.420 65.420 65.698 -0.278 RESID 43 (V): CB 31.300 31.300 31.706 -0.406 RESID 43 (V): H 8.160 8.160 8.656 -0.496 RESID 44 (F): N 121.770 121.770 119.654 2.116 RESID 44 (F): HA 3.892 3.892 4.091 -0.199 RESID 44 (F): C 177.140 177.140 177.290 -0.150 RESID 44 (F): CA 62.190 62.190 61.723 0.467 RESID 44 (F): CB 38.350 38.350 37.447 0.903 RESID 44 (F): H 8.101 8.101 8.065 0.036 RESID 45 (D): N 119.540 119.540 119.620 -0.080 RESID 45 (D): HA 4.106 4.106 4.247 -0.141 RESID 45 (D): C 178.380 178.380 178.647 -0.267 RESID 45 (D): CA 57.010 57.010 58.172 -1.163 RESID 45 (D): CB 37.900 37.900 40.212 -2.312 RESID 45 (D): H 7.317 7.317 8.333 -1.016 RESID 46 (R): N 119.920 119.920 120.577 -0.657 RESID 46 (R): HA 3.733 3.733 3.812 -0.079 RESID 46 (R): C 176.750 176.750 178.143 -1.393 RESID 46 (R): CA 57.136 57.136 59.405 -2.269 RESID 46 (R): CB 28.590 28.590 30.112 -1.522 RESID 46 (R): H 8.246 8.246 8.398 -0.152 RESID 47 (A): N 120.910 120.910 121.859 -0.949 RESID 47 (A): HA 3.048 3.048 3.738 -0.690 RESID 47 (A): C 177.810 177.810 178.987 -1.177 RESID 47 (A): CA 55.010 55.010 55.026 -0.016 RESID 47 (A): CB 17.400 17.400 18.117 -0.717 RESID 47 (A): H 7.803 7.803 7.980 -0.177 RESID 48 (M): N 115.800 115.800 118.799 -2.999 RESID 48 (M): HA 2.568 2.568 3.932 -1.364 RESID 48 (M): C 177.790 177.790 177.854 -0.064 RESID 48 (M): CA 58.910 58.910 59.459 -0.549 RESID 48 (M): CB 32.750 32.750 32.467 0.283 RESID 48 (M): H 7.148 7.148 7.996 -0.848 RESID 49 (D): N 121.130 121.130 119.879 1.251 RESID 49 (D): HA 4.326 4.326 4.444 -0.118 RESID 49 (D): C 178.960 178.960 179.272 -0.312 RESID 49 (D): CA 57.330 57.330 57.772 -0.442 RESID 49 (D): CB 40.180 40.180 40.662 -0.482 RESID 49 (D): H 7.656 7.656 8.401 -0.745 RESID 50 (V): N 122.030 122.030 120.561 1.469 RESID 50 (V): HA 3.150 3.150 3.608 -0.459 RESID 50 (V): C 176.610 176.610 177.721 -1.111 RESID 50 (V): CA 66.980 66.980 66.522 0.459 RESID 50 (V): CB 30.450 30.450 31.760 -1.310 RESID 50 (V): H 8.506 8.506 8.351 0.155 RESID 51 (F): N 120.010 120.010 120.834 -0.824 RESID 51 (F): HA 3.701 3.701 4.147 -0.446 RESID 51 (F): C 176.990 176.990 177.059 -0.069 RESID 51 (F): CA 61.610 61.610 61.285 0.325 RESID 51 (F): CB 39.350 39.350 39.235 0.115 RESID 51 (F): H 8.236 8.236 8.537 -0.301 RESID 52 (H): N 114.400 114.400 116.663 -2.263 RESID 52 (H): HA 4.322 4.322 4.265 0.057 RESID 52 (H): C 179.389 179.389 178.616 0.773 RESID 52 (H): CA 59.670 59.670 60.451 -0.781 RESID 52 (H): CB 28.380 28.380 29.923 -1.543 RESID 52 (H): H 7.595 7.595 8.514 -0.919 RESID 53 (N): N 125.300 125.300 119.462 5.838 RESID 53 (N): HA 4.346 4.346 4.508 -0.162 RESID 53 (N): C 177.560 177.560 177.094 0.466 RESID 53 (N): CA 56.260 56.260 56.328 -0.068 RESID 53 (N): CB 38.020 38.020 38.699 -0.679 RESID 53 (N): H 9.216 9.216 8.433 0.783 RESID 54 (L): N 117.070 117.070 117.689 -0.619 RESID 54 (L): HA 4.114 4.114 4.145 -0.031 RESID 54 (L): C 175.780 175.780 176.066 -0.286 RESID 54 (L): CA 54.400 54.400 55.186 -0.786 RESID 54 (L): CB 42.810 42.810 41.640 1.170 RESID 54 (L): H 8.270 8.270 8.011 0.259 RESID 55 (K): N 116.580 116.580 114.218 2.362 RESID 55 (K): HA 3.954 3.954 3.777 0.177 RESID 55 (K): C 177.650 177.650 177.512 0.138 RESID 55 (K): CA 56.630 56.630 57.560 -0.930 RESID 55 (K): CB 28.110 28.110 29.882 -1.772 RESID 55 (K): H 7.953 7.953 7.505 0.448 RESID 56 (M): N 114.460 114.460 117.261 -2.801 RESID 56 (M): HA 3.624 3.624 3.921 -0.297 RESID 56 (M): C 174.010 174.010 176.666 -2.656 RESID 56 (M): CA 56.800 56.800 59.397 -2.597 RESID 56 (M): CB 28.620 28.620 31.791 -3.171 RESID 56 (M): H 7.496 7.496 7.578 -0.082 RESID 57 (D): N 113.610 113.610 119.127 -5.517 RESID 57 (D): HA 4.490 4.490 4.267 0.223 RESID 57 (D): C 176.060 176.060 176.647 -0.587 RESID 57 (D): CA 53.030 53.030 56.408 -3.378 RESID 57 (D): CB 38.940 38.940 40.559 -1.619 RESID 57 (D): H 8.921 8.921 7.587 1.334 RESID 58 (N): N 119.880 119.880 118.762 1.118 RESID 58 (N): HA 4.885 4.885 4.645 0.240 RESID 58 (N): C 174.060 174.060 174.383 -0.323 RESID 58 (N): CA 52.190 52.190 53.080 -0.890 RESID 58 (N): CB 37.230 37.230 37.225 0.005 RESID 58 (N): H 7.070 7.070 7.548 -0.478 RESID 59 (T): N 108.570 108.570 118.658 -10.088 RESID 59 (T): HA 4.449 4.449 4.681 -0.232 RESID 59 (T): C 175.810 175.810 175.207 0.603 RESID 59 (T): CA 59.600 59.600 60.884 -1.284 RESID 59 (T): CB 70.900 70.900 71.484 -0.583 RESID 59 (T): H 7.636 7.636 8.103 -0.467 RESID 60 (K): N 126.400 126.400 127.420 -1.020 RESID 60 (K): HA 3.923 3.923 4.088 -0.165 RESID 60 (K): C 179.030 179.030 177.678 1.352 RESID 60 (K): CA 59.600 59.600 59.274 0.326 RESID 60 (K): CB 32.480 32.480 32.303 0.177 RESID 60 (K): H 10.322 10.322 9.331 0.991 RESID 61 (L): N 114.780 114.780 117.467 -2.687 RESID 61 (L): HA 4.430 4.430 4.469 -0.039 RESID 61 (L): C 175.660 175.660 176.383 -0.723 RESID 61 (L): CA 52.830 52.830 54.221 -1.391 RESID 61 (L): CB 40.470 40.470 41.717 -1.247 RESID 61 (L): H 8.555 8.555 7.647 0.908 RESID 62 (Q): N 116.490 116.490 113.881 2.609 RESID 62 (Q): HA 3.715 3.715 3.904 -0.189 RESID 62 (Q): C 175.060 175.060 174.717 0.343 RESID 62 (Q): CA 56.440 56.440 56.931 -0.491 RESID 62 (Q): CB 26.480 26.480 26.973 -0.493 RESID 62 (Q): H 7.526 7.526 7.829 -0.303 RESID 63 (N): N 114.760 114.760 115.991 -1.231 RESID 63 (N): HA 4.352 4.352 4.768 -0.416 RESID 63 (N): C 173.790 173.790 174.928 -1.138 RESID 63 (N): CA 50.680 50.680 52.251 -1.571 RESID 63 (N): CB 35.110 35.110 37.803 -2.693 RESID 63 (N): H 8.243 8.243 8.252 -0.009 RESID 64 (G): N 105.820 105.820 107.852 -2.032 RESID 64 (G): C 172.650 172.650 172.776 -0.126 RESID 64 (G): CA 44.136 44.136 44.465 -0.329 RESID 64 (G): H 8.618 8.618 7.468 1.150 RESID 65 (V): N 120.490 120.490 126.051 -5.561 RESID 65 (V): HA 4.814 4.814 4.221 0.593 RESID 65 (V): C 172.610 172.610 174.071 -1.461 RESID 65 (V): CA 60.890 60.890 61.417 -0.527 RESID 65 (V): CB 35.570 35.570 34.229 1.341 RESID 65 (V): H 9.053 9.053 9.256 -0.203 RESID 66 (L): N 127.740 127.740 128.317 -0.577 RESID 66 (L): HA 5.097 5.097 5.320 -0.223 RESID 66 (L): C 175.120 175.120 174.839 0.281 RESID 66 (L): CA 51.870 51.870 53.464 -1.594 RESID 66 (L): CB 47.520 47.520 46.166 1.354 RESID 66 (L): H 9.245 9.245 8.674 0.571 RESID 67 (I): N 126.030 126.030 128.134 -2.104 RESID 67 (I): HA 4.484 4.484 4.575 -0.091 RESID 67 (I): C 173.290 173.290 174.706 -1.416 RESID 67 (I): CA 61.090 61.090 60.648 0.442 RESID 67 (I): CB 37.480 37.480 38.022 -0.542 RESID 67 (I): H 8.974 8.974 8.989 -0.015 RESID 68 (Y): N 129.400 129.400 130.012 -0.612 RESID 68 (Y): HA 4.887 4.887 5.077 -0.190 RESID 68 (Y): C 174.140 174.140 173.935 0.205 RESID 68 (Y): CA 56.990 56.990 57.630 -0.640 RESID 68 (Y): CB 40.790 40.790 39.639 1.151 RESID 68 (Y): H 8.999 8.999 8.579 0.420 RESID 69 (V): N 126.790 126.790 128.168 -1.378 RESID 69 (V): HA 4.401 4.401 4.379 0.022 RESID 69 (V): C 172.350 172.350 173.454 -1.104 RESID 69 (V): CA 60.810 60.810 60.629 0.181 RESID 69 (V): CB 34.360 34.360 35.479 -1.119 RESID 69 (V): H 8.378 8.378 8.690 -0.312 RESID 70 (A): N 129.770 129.770 129.578 0.192 RESID 70 (A): HA 4.592 4.592 5.264 -0.672 RESID 70 (A): C 177.620 177.620 178.015 -0.395 RESID 70 (A): CA 49.210 49.210 49.779 -0.569 RESID 70 (A): CB 17.470 17.470 19.647 -2.177 RESID 70 (A): H 8.078 8.078 8.506 -0.428 RESID 71 (V): N 120.880 120.880 120.399 0.481 RESID 71 (V): HA 2.847 2.847 3.672 -0.825 RESID 71 (V): C 178.310 178.310 176.568 1.742 RESID 71 (V): CA 66.030 66.030 64.394 1.636 RESID 71 (V): CB 32.110 32.110 31.377 0.733 RESID 71 (V): H 8.597 8.597 8.215 0.382 RESID 72 (E): N 119.350 119.350 121.406 -2.056 RESID 72 (E): HA 3.955 3.955 4.239 -0.284 RESID 72 (E): C 177.650 177.650 178.136 -0.486 RESID 72 (E): CA 59.260 59.260 58.434 0.827 RESID 72 (E): CB 28.940 28.940 30.034 -1.094 RESID 72 (E): H 9.107 9.107 7.982 1.125 RESID 73 (D): N 115.250 115.250 118.323 -3.073 RESID 73 (D): HA 4.544 4.544 4.634 -0.090 RESID 73 (D): C 175.460 175.460 176.082 -0.622 RESID 73 (D): CA 54.030 54.030 54.445 -0.415 RESID 73 (D): CB 41.350 41.350 41.178 0.172 RESID 73 (D): H 7.039 7.039 8.114 -1.075 RESID 74 (K): N 115.850 115.850 117.586 -1.736 RESID 74 (K): HA 3.502 3.502 3.928 -0.426 RESID 74 (K): C 174.920 174.920 175.254 -0.334 RESID 74 (K): CA 57.180 57.180 57.272 -0.092 RESID 74 (K): CB 29.100 29.100 30.343 -1.243 RESID 74 (K): H 8.012 8.012 7.959 0.053 RESID 75 (T): N 111.710 111.710 108.644 3.066 RESID 75 (T): HA 4.725 4.725 5.025 -0.300 RESID 75 (T): C 172.150 172.150 172.830 -0.680 RESID 75 (T): CA 60.740 60.740 60.003 0.737 RESID 75 (T): CB 70.900 70.900 71.602 -0.702 RESID 75 (T): H 7.763 7.763 8.134 -0.371 RESID 76 (F): N 117.220 117.220 117.028 0.192 RESID 76 (F): HA 5.968 5.968 5.434 0.534 RESID 76 (F): C 173.250 173.250 173.204 0.046 RESID 76 (F): CA 54.920 54.920 56.575 -1.655 RESID 76 (F): CB 42.780 42.780 41.404 1.376 RESID 76 (F): H 7.992 7.992 8.220 -0.228 RESID 77 (V): N 120.030 120.030 122.568 -2.538 RESID 77 (V): HA 4.015 4.015 4.390 -0.375 RESID 77 (V): C 173.310 173.310 174.226 -0.916 RESID 77 (V): CA 60.840 60.840 60.713 0.127 RESID 77 (V): CB 37.410 37.410 35.700 1.710 RESID 77 (V): H 9.447 9.447 9.155 0.292 RESID 78 (I): N 125.240 125.240 122.812 2.428 RESID 78 (I): HA 4.433 4.433 4.928 -0.495 RESID 78 (I): C 174.090 174.090 174.764 -0.674 RESID 78 (I): CA 60.081 60.081 60.248 -0.168 RESID 78 (I): CB 38.340 38.340 40.458 -2.118 RESID 78 (I): H 8.155 8.155 8.243 -0.088 RESID 79 (Y): N 130.130 130.130 126.405 3.725 RESID 79 (Y): HA 4.422 4.422 4.918 -0.496 RESID 79 (Y): C 172.740 172.740 173.256 -0.516 RESID 79 (Y): CA 57.390 57.390 57.934 -0.544 RESID 79 (Y): CB 40.820 40.820 42.493 -1.673 RESID 79 (Y): H 9.328 9.328 9.199 0.129 RESID 80 (G): N 114.140 114.140 113.259 0.881 RESID 80 (G): C 171.090 171.090 172.740 -1.650 RESID 80 (G): CA 42.860 42.860 43.271 -0.411 RESID 80 (G): H 7.837 7.837 8.040 -0.203 RESID 81 (D): N 115.660 115.660 120.020 -4.360 RESID 81 (D): HA 4.248 4.248 4.603 -0.355 RESID 81 (D): C 176.980 176.980 177.629 -0.649 RESID 81 (D): CA 51.950 51.950 53.548 -1.598 RESID 81 (D): CB 41.260 41.260 43.620 -2.360 RESID 81 (D): H 7.633 7.633 8.395 -0.762 RESID 82 (K): N 120.470 120.470 123.133 -2.663 RESID 82 (K): HA 3.764 3.764 3.883 -0.119 RESID 82 (K): C 176.350 176.350 178.270 -1.920 RESID 82 (K): CA 59.290 59.290 59.767 -0.477 RESID 82 (K): CB 33.720 33.720 32.465 1.255 RESID 82 (K): H 9.212 9.212 8.929 0.283 RESID 83 (G): N 105.260 105.260 106.680 -1.420 RESID 83 (G): C 176.540 176.540 176.275 0.265 RESID 83 (G): CA 46.260 46.260 47.131 -0.871 RESID 83 (G): H 8.367 8.367 7.894 0.473 RESID 84 (I): N 117.510 117.510 122.524 -5.014 RESID 84 (I): HA 3.644 3.644 3.639 0.005 RESID 84 (I): C 177.010 177.010 177.818 -0.808 RESID 84 (I): CA 63.636 63.636 65.243 -1.607 RESID 84 (I): CB 38.820 38.820 37.932 0.888 RESID 84 (I): H 7.040 7.040 7.460 -0.420 RESID 85 (N): N 117.400 117.400 117.046 0.354 RESID 85 (N): HA 4.115 4.115 4.337 -0.222 RESID 85 (N): C 176.600 176.600 176.733 -0.133 RESID 85 (N): CA 55.840 55.840 55.624 0.216 RESID 85 (N): CB 37.720 37.720 37.968 -0.248 RESID 85 (N): H 7.351 7.351 7.832 -0.481 RESID 86 (D): N 115.890 115.890 117.491 -1.601 RESID 86 (D): HA 4.391 4.391 4.638 -0.247 RESID 86 (D): C 177.240 177.240 177.227 0.013 RESID 86 (D): CA 56.260 56.260 55.361 0.899 RESID 86 (D): CB 41.200 41.200 41.407 -0.207 RESID 86 (D): H 8.377 8.377 8.154 0.223 RESID 87 (V): N 109.640 109.640 117.694 -8.054 RESID 87 (V): HA 4.473 4.473 4.235 0.238 RESID 87 (V): C 175.780 175.780 175.436 0.344 RESID 87 (V): CA 61.320 61.320 62.161 -0.841 RESID 87 (V): CB 34.170 34.170 33.641 0.529 RESID 87 (V): H 7.196 7.196 7.616 -0.420 RESID 88 (V): N 113.200 113.200 112.585 0.615 RESID 88 (V): HA 3.789 3.789 4.247 -0.458 RESID 88 (V): C 175.760 175.760 174.019 1.741 RESID 88 (V): CA 60.640 60.640 59.133 1.507 RESID 88 (V): CB 32.970 32.970 33.995 -1.025 RESID 88 (V): H 6.921 6.921 7.785 -0.864 RESID 89 (S): N 114.460 114.460 114.198 0.262 RESID 89 (S): HA 4.546 4.546 4.773 -0.227 RESID 89 (S): C 175.720 175.720 174.812 0.908 RESID 89 (S): CA 57.330 57.330 56.704 0.626 RESID 89 (S): CB 64.500 64.500 66.382 -1.882 RESID 89 (S): H 7.738 7.738 8.342 -0.604 RESID 90 (D): N 120.250 120.250 121.162 -0.912 RESID 90 (D): HA 4.361 4.361 4.577 -0.216 RESID 90 (D): C 176.630 176.630 177.882 -1.252 RESID 90 (D): CA 57.050 57.050 57.085 -0.035 RESID 90 (D): CB 40.540 40.540 40.386 0.154 RESID 90 (D): H 8.687 8.687 8.926 -0.239 RESID 91 (D): N 116.800 116.800 119.517 -2.717 RESID 91 (D): HA 4.605 4.605 4.552 0.053 RESID 91 (D): C 177.610 177.610 177.836 -0.226 RESID 91 (D): CA 52.890 52.890 56.813 -3.924 RESID 91 (D): CB 40.230 40.230 40.729 -0.499 RESID 91 (D): H 8.250 8.250 8.062 0.188 RESID 92 (F): N 122.130 122.130 120.606 1.524 RESID 92 (F): HA 3.857 3.857 4.448 -0.591 RESID 92 (F): C 177.040 177.040 176.685 0.355 RESID 92 (F): CA 61.910 61.910 60.441 1.469 RESID 92 (F): CB 40.696 40.696 39.858 0.838 RESID 92 (F): H 7.564 7.564 7.633 -0.069 RESID 93 (W): N 113.980 113.980 119.587 -5.607 RESID 93 (W): HA 4.726 4.726 4.537 0.189 RESID 93 (W): C 176.420 176.420 177.798 -1.378 RESID 93 (W): CA 56.020 56.020 59.699 -3.679 RESID 93 (W): CB 29.990 29.990 29.492 0.498 RESID 93 (W): H 8.532 8.532 7.938 0.594 RESID 94 (D): N 122.120 122.120 119.382 2.738 RESID 94 (D): HA 4.228 4.228 4.434 -0.206 RESID 94 (D): C 178.550 178.550 177.988 0.562 RESID 94 (D): CA 59.120 59.120 58.496 0.624 RESID 94 (D): CB 39.140 39.140 40.773 -1.633 RESID 94 (D): H 7.904 7.904 8.467 -0.563 RESID 95 (T): N 111.200 111.200 109.479 1.721 RESID 95 (T): HA 4.004 4.004 4.003 0.001 RESID 95 (T): C 177.630 177.630 176.631 0.999 RESID 95 (T): CA 65.560 65.560 65.902 -0.342 RESID 95 (T): CB 68.230 68.230 68.608 -0.378 RESID 95 (T): H 8.559 8.559 8.003 0.556 RESID 96 (T): N 123.230 123.230 118.736 4.494 RESID 96 (T): HA 3.725 3.725 3.842 -0.117 RESID 96 (T): C 175.410 175.410 176.526 -1.116 RESID 96 (T): CA 68.286 68.286 66.870 1.416 RESID 96 (T): CB 68.200 68.200 68.457 -0.257 RESID 96 (T): H 7.991 7.991 7.890 0.101 RESID 97 (R): N 119.960 119.960 120.989 -1.029 RESID 97 (R): HA 3.829 3.829 3.998 -0.169 RESID 97 (R): C 178.320 178.320 178.673 -0.353 RESID 97 (R): CA 60.390 60.390 60.008 0.382 RESID 97 (R): CB 29.870 29.870 30.168 -0.298 RESID 97 (R): H 8.825 8.825 7.847 0.978 RESID 98 (N): N 115.680 115.680 118.065 -2.385 RESID 98 (N): HA 4.390 4.390 4.486 -0.096 RESID 98 (N): C 176.620 176.620 177.493 -0.873 RESID 98 (N): CA 56.050 56.050 56.317 -0.267 RESID 98 (N): CB 38.220 38.220 38.474 -0.254 RESID 98 (N): H 8.508 8.508 8.366 0.142 RESID 99 (A): N 120.830 120.830 123.748 -2.918 RESID 99 (A): HA 4.020 4.020 3.986 0.034 RESID 99 (A): C 179.800 179.800 179.243 0.557 RESID 99 (A): CA 54.770 54.770 55.110 -0.340 RESID 99 (A): CB 18.110 18.110 18.608 -0.498 RESID 99 (A): H 7.447 7.447 8.126 -0.679 RESID 100 (I): N 116.240 116.240 119.327 -3.087 RESID 100 (I): HA 3.203 3.203 3.487 -0.284 RESID 100 (I): C 178.050 178.050 177.690 0.360 RESID 100 (I): CA 64.550 64.550 65.021 -0.471 RESID 100 (I): CB 37.640 37.640 37.410 0.230 RESID 100 (I): H 7.339 7.339 7.662 -0.323 RESID 101 (Q): N 118.750 118.750 119.150 -0.400 RESID 101 (Q): HA 3.917 3.917 3.474 0.443 RESID 101 (Q): C 177.870 177.870 178.222 -0.352 RESID 101 (Q): CA 59.200 59.200 59.059 0.141 RESID 101 (Q): CB 28.860 28.860 28.699 0.161 RESID 101 (Q): H 8.359 8.359 8.114 0.245 RESID 102 (L): N 117.790 117.790 120.054 -2.264 RESID 102 (L): HA 3.951 3.951 4.115 -0.164 RESID 102 (L): C 179.550 179.550 179.194 0.356 RESID 102 (L): CA 58.190 58.190 58.088 0.102 RESID 102 (L): CB 42.320 42.320 41.381 0.939 RESID 102 (L): H 8.119 8.119 7.785 0.334 RESID 103 (Q): N 113.650 113.650 118.565 -4.915 RESID 103 (Q): HA 4.426 4.426 4.101 0.325 RESID 103 (Q): C 179.680 179.680 178.886 0.794 RESID 103 (Q): CA 56.550 56.550 58.682 -2.132 RESID 103 (Q): CB 27.480 27.480 28.252 -0.772 RESID 103 (Q): H 6.636 6.636 7.705 -1.069 RESID 104 (F): N 123.740 123.740 120.090 3.650 RESID 104 (F): HA 3.895 3.895 4.320 -0.425 RESID 104 (F): C 180.130 180.130 177.922 2.208 RESID 104 (F): CA 59.760 59.760 61.059 -1.299 RESID 104 (F): CB 36.620 36.620 38.830 -2.210 RESID 104 (F): H 9.161 9.161 8.664 0.497 RESID 105 (K): N 119.280 119.280 117.768 1.512 RESID 105 (K): HA 4.126 4.126 4.005 0.121 RESID 105 (K): C 177.290 177.290 178.487 -1.197 RESID 105 (K): CA 58.913 58.913 59.072 -0.159 RESID 105 (K): CB 31.920 31.920 32.340 -0.420 RESID 105 (K): H 8.519 8.519 8.155 0.364 RESID 106 (Q): N 114.530 114.530 115.188 -0.658 RESID 106 (Q): HA 4.415 4.415 4.228 0.187 RESID 106 (Q): C 175.450 175.450 177.244 -1.794 RESID 106 (Q): CA 54.850 54.850 56.425 -1.575 RESID 106 (Q): CB 30.010 30.010 29.441 0.569 RESID 106 (Q): H 6.934 6.934 7.594 -0.660 RESID 107 (G): N 106.800 106.800 106.780 0.020 RESID 107 (G): C 173.140 173.140 173.985 -0.845 RESID 107 (G): CA 44.930 44.930 44.502 0.428 RESID 107 (G): H 7.722 7.722 8.048 -0.326 RESID 108 (N): N 120.230 120.230 120.999 -0.769 RESID 108 (N): HA 4.827 4.827 4.855 -0.028 RESID 108 (N): C 174.820 174.820 175.264 -0.444 RESID 108 (N): CA 50.520 50.520 50.593 -0.073 RESID 108 (N): CB 37.090 37.090 36.993 0.097 RESID 108 (N): H 7.654 7.654 8.091 -0.437 RESID 109 (F): N 122.130 122.130 121.924 0.206 RESID 109 (F): HA 4.038 4.038 3.559 0.479 RESID 109 (F): C 177.270 177.270 177.556 -0.286 RESID 109 (F): CA 60.670 60.670 60.737 -0.068 RESID 109 (F): CB 38.220 38.220 37.904 0.316 RESID 109 (F): H 7.231 7.231 6.904 0.327 RESID 110 (K): N 118.670 118.670 119.371 -0.701 RESID 110 (K): HA 3.610 3.610 3.855 -0.245 RESID 110 (K): C 177.680 177.680 178.556 -0.876 RESID 110 (K): CA 60.050 60.050 60.223 -0.173 RESID 110 (K): CB 29.680 29.680 31.594 -1.914 RESID 110 (K): H 8.727 8.727 8.601 0.126 RESID 111 (Q): N 117.980 117.980 119.166 -1.186 RESID 111 (Q): HA 3.491 3.491 4.097 -0.606 RESID 111 (Q): C 177.640 177.640 178.350 -0.710 RESID 111 (Q): CA 57.530 57.530 58.629 -1.099 RESID 111 (Q): CB 28.460 28.460 28.187 0.273 RESID 111 (Q): H 8.442 8.442 8.232 0.210 RESID 112 (G): N 103.740 103.740 107.688 -3.948 RESID 112 (G): C 173.970 173.970 176.534 -2.564 RESID 112 (G): CA 48.730 48.730 47.099 1.631 RESID 112 (G): H 8.196 8.196 8.326 -0.130 RESID 113 (L): N 119.640 119.640 123.122 -3.482 RESID 113 (L): HA 3.868 3.868 3.946 -0.078 RESID 113 (L): C 177.480 177.480 178.951 -1.471 RESID 113 (L): CA 58.150 58.150 57.952 0.198 RESID 113 (L): CB 41.920 41.920 42.058 -0.138 RESID 113 (L): H 7.614 7.614 8.091 -0.477 RESID 114 (V): N 118.510 118.510 120.900 -2.390 RESID 114 (V): HA 3.269 3.269 3.456 -0.187 RESID 114 (V): C 177.330 177.330 177.952 -0.622 RESID 114 (V): CA 67.787 67.787 67.511 0.276 RESID 114 (V): CB 31.600 31.600 31.515 0.086 RESID 114 (V): H 8.284 8.284 8.590 -0.306 RESID 115 (D): N 119.440 119.440 119.030 0.410 RESID 115 (D): HA 4.261 4.261 4.406 -0.145 RESID 115 (D): C 179.840 179.840 178.806 1.034 RESID 115 (D): CA 56.950 56.950 57.263 -0.313 RESID 115 (D): CB 39.840 39.840 40.257 -0.417 RESID 115 (D): H 8.724 8.724 8.659 0.065 RESID 116 (G): N 107.280 107.280 108.262 -0.982 RESID 116 (G): C 174.130 174.130 176.241 -2.111 RESID 116 (G): CA 47.190 47.190 46.793 0.397 RESID 116 (G): H 8.370 8.370 7.789 0.581 RESID 117 (I): N 123.350 123.350 122.533 0.817 RESID 117 (I): HA 3.307 3.307 3.616 -0.309 RESID 117 (I): C 176.750 176.750 177.140 -0.390 RESID 117 (I): CA 66.168 66.168 65.192 0.976 RESID 117 (I): CB 37.760 37.760 37.910 -0.150 RESID 117 (I): H 8.573 8.573 8.367 0.206 RESID 118 (E): N 119.220 119.220 121.299 -2.079 RESID 118 (E): HA 4.003 4.003 3.802 0.201 RESID 118 (E): C 180.600 180.600 178.738 1.862 RESID 118 (E): CA 59.472 59.472 60.197 -0.725 RESID 118 (E): CB 29.310 29.310 29.481 -0.171 RESID 118 (E): H 7.998 7.998 8.546 -0.548 RESID 119 (K): N 118.270 118.270 118.431 -0.161 RESID 119 (K): HA 3.897 3.897 4.056 -0.159 RESID 119 (K): C 179.040 179.040 178.934 0.106 RESID 119 (K): CA 58.090 58.090 59.155 -1.065 RESID 119 (K): CB 31.340 31.340 32.265 -0.925 RESID 119 (K): H 7.846 7.846 7.668 0.178 RESID 120 (A): N 125.280 125.280 122.926 2.354 RESID 120 (A): HA 4.195 4.195 3.960 0.235 RESID 120 (A): C 180.230 180.230 179.446 0.784 RESID 120 (A): CA 55.040 55.040 55.022 0.018 RESID 120 (A): CB 17.380 17.380 18.260 -0.880 RESID 120 (A): H 9.092 9.092 7.715 1.377 RESID 121 (G): N 104.130 104.130 106.719 -2.589 RESID 121 (G): C 174.930 174.930 176.326 -1.396 RESID 121 (G): CA 47.590 47.590 47.067 0.523 RESID 121 (G): H 8.606 8.606 8.486 0.120 RESID 122 (M): N 117.000 117.000 121.417 -4.417 RESID 122 (M): HA 4.183 4.183 4.008 0.175 RESID 122 (M): C 178.500 178.500 178.616 -0.116 RESID 122 (M): CA 57.470 57.470 59.358 -1.888 RESID 122 (M): CB 32.200 32.200 32.638 -0.438 RESID 122 (M): H 7.284 7.284 8.035 -0.751 RESID 123 (A): N 124.060 124.060 121.681 2.379 RESID 123 (A): HA 4.076 4.076 4.311 -0.235 RESID 123 (A): C 180.880 180.880 180.490 0.390 RESID 123 (A): CA 54.760 54.760 54.790 -0.030 RESID 123 (A): CB 17.590 17.590 18.342 -0.752 RESID 123 (A): H 8.308 8.308 8.156 0.152 RESID 124 (L): N 117.060 117.060 120.364 -3.304 RESID 124 (L): HA 4.270 4.270 4.346 -0.076 RESID 124 (L): C 179.170 179.170 179.180 -0.010 RESID 124 (L): CA 57.840 57.840 57.955 -0.115 RESID 124 (L): CB 42.920 42.920 41.872 1.048 RESID 124 (L): H 8.871 8.871 8.726 0.145 RESID 125 (A): N 120.950 120.950 120.715 0.235 RESID 125 (A): HA 3.956 3.956 4.459 -0.503 RESID 125 (A): C 177.740 177.740 179.105 -1.365 RESID 125 (A): CA 55.220 55.220 54.805 0.415 RESID 125 (A): CB 19.180 19.180 18.480 0.700 RESID 125 (A): H 7.829 7.829 8.542 -0.713 RESID 126 (K): N 113.320 113.320 118.055 -4.735 RESID 126 (K): HA 3.798 3.798 4.030 -0.232 RESID 126 (K): C 176.550 176.550 178.197 -1.647 RESID 126 (K): CA 58.490 58.490 58.730 -0.240 RESID 126 (K): CB 32.620 32.620 32.369 0.251 RESID 126 (K): H 6.971 6.971 7.711 -0.740 RESID 127 (Y): N 113.850 113.850 116.647 -2.797 RESID 127 (Y): HA 4.067 4.067 4.183 -0.116 RESID 127 (Y): C 174.390 174.390 175.665 -1.275 RESID 127 (Y): CA 58.770 58.770 60.381 -1.611 RESID 127 (Y): CB 41.930 41.930 39.729 2.201 RESID 127 (Y): H 6.817 6.817 7.678 -0.861 RESID 128 (F): N 116.130 116.130 117.286 -1.156 RESID 128 (F): HA 4.907 4.907 4.938 -0.031 RESID 128 (F): C 172.450 172.450 173.608 -1.158 RESID 128 (F): CA 55.003 55.003 55.258 -0.256 RESID 128 (F): CB 38.550 38.550 40.486 -1.936 RESID 128 (F): H 8.688 8.688 8.269 0.419 RESID 129 (P): HA 4.680 4.680 4.666 0.014 RESID 129 (P): C 175.720 175.720 176.570 -0.850 RESID 129 (P): CA 63.382 63.382 62.571 0.812 RESID 129 (P): CB 31.810 31.810 32.149 -0.339 RESID 130 (W): N 123.170 123.170 126.887 -3.717 RESID 130 (W): HA 4.031 4.031 4.435 -0.404 RESID 130 (W): C 175.310 175.310 175.298 0.012 RESID 130 (W): CA 59.510 59.510 58.894 0.616 RESID 130 (W): CB 29.300 29.300 30.155 -0.855 RESID 130 (W): H 7.910 7.910 8.433 -0.523 RESID 131 (K): N 127.060 127.060 125.702 1.358 RESID 131 (K): HA 4.260 4.260 4.196 0.064 RESID 131 (K): C 174.450 174.450 176.003 -1.553 RESID 131 (K): CA 53.240 53.240 54.434 -1.194 RESID 131 (K): CB 35.250 35.250 35.159 0.091 RESID 131 (K): H 8.097 8.097 7.157 0.940 RESID 132 (K): N 116.250 116.250 121.573 -5.323 RESID 132 (K): HA 3.398 3.398 3.596 -0.198 RESID 132 (K): C 176.550 176.550 176.249 0.301 RESID 132 (K): CA 58.140 58.140 58.122 0.018 RESID 132 (K): CB 31.880 31.880 32.412 -0.532 RESID 132 (K): H 7.761 7.761 8.385 -0.624 RESID 133 (D): N 116.600 116.600 117.959 -1.359 RESID 133 (D): HA 4.351 4.351 4.604 -0.253 RESID 133 (D): C 175.320 175.320 175.288 0.032 RESID 133 (D): CA 52.520 52.520 53.755 -1.235 RESID 133 (D): CB 38.720 38.720 40.460 -1.740 RESID 133 (D): H 7.633 7.633 7.852 -0.219 RESID 134 (D): N 119.140 119.140 120.717 -1.577 RESID 134 (D): HA 3.989 3.989 4.387 -0.398 RESID 134 (D): C 175.500 175.500 176.136 -0.636 RESID 134 (D): CA 56.410 56.410 54.505 1.905 RESID 134 (D): CB 42.740 42.740 41.402 1.338 RESID 134 (D): H 7.251 7.251 7.248 0.003 RESID 135 (I): N 123.230 123.230 121.278 1.952 RESID 135 (I): HA 4.301 4.301 4.400 -0.099 RESID 135 (I): C 176.300 176.300 174.915 1.385 RESID 135 (I): CA 58.640 58.640 59.915 -1.275 RESID 135 (I): CB 40.800 40.800 39.686 1.114 RESID 135 (I): H 8.351 8.351 8.138 0.213 RESID 136 (D): N 131.670 131.670 126.917 4.753 RESID 136 (D): HA 5.640 5.640 4.734 0.906 RESID 136 (D): C 176.150 176.150 176.078 0.072 RESID 136 (D): CA 52.560 52.560 53.578 -1.018 RESID 136 (D): CB 38.180 38.180 40.428 -2.248 RESID 136 (D): H 9.036 9.036 8.635 0.401 RESID 137 (E): N 125.270 125.270 124.092 1.178 RESID 137 (E): HA 3.735 3.735 4.297 -0.562 RESID 137 (E): C 176.110 176.110 176.879 -0.769 RESID 137 (E): CA 59.490 59.490 57.159 2.331 RESID 137 (E): CB 32.880 32.880 30.624 2.256 RESID 137 (E): H 8.435 8.435 8.697 -0.262 RESID 138 (L): N 117.210 117.210 121.087 -3.877 RESID 138 (L): HA 4.960 4.960 4.658 0.302 RESID 138 (L): C 173.560 173.560 174.799 -1.239 RESID 138 (L): CA 50.310 50.310 52.218 -1.908 RESID 138 (L): CB 41.350 41.350 42.580 -1.230 RESID 138 (L): H 8.308 8.308 8.102 0.206 RESID 139 (P): HA 4.335 4.335 4.629 -0.294 RESID 139 (P): C 177.700 177.700 176.259 1.441 RESID 139 (P): CA 62.550 62.550 62.150 0.400 RESID 139 (P): CB 32.520 32.520 33.204 -0.684 RESID 140 (N): N 120.930 120.930 119.181 1.749 RESID 140 (N): HA 4.730 4.730 4.575 0.155 RESID 140 (N): C 174.460 174.460 175.324 -0.864 RESID 140 (N): CA 52.790 52.790 54.081 -1.292 RESID 140 (N): CB 38.520 38.520 38.582 -0.062 RESID 140 (N): H 9.213 9.213 8.646 0.567 RESID 141 (T): N 107.730 107.730 115.901 -8.171 RESID 141 (T): HA 3.853 3.853 4.220 -0.367 RESID 141 (T): C 176.410 176.410 174.715 1.695 RESID 141 (T): CA 61.560 61.560 62.827 -1.267 RESID 141 (T): CB 69.450 69.450 69.526 -0.076 RESID 141 (T): H 7.003 7.003 7.589 -0.586 RESID 142 (I): N 129.530 129.530 125.022 4.508 RESID 142 (I): HA 3.976 3.976 3.844 0.132 RESID 142 (I): C 176.020 176.020 176.136 -0.116 RESID 142 (I): CA 62.150 62.150 62.245 -0.095 RESID 142 (I): CB 37.890 37.890 38.313 -0.423 RESID 142 (I): H 9.030 9.030 8.313 0.717 RESID 143 (S): N 124.630 124.630 123.532 1.098 RESID 143 (S): HA 4.481 4.481 4.761 -0.280 RESID 143 (S): C 172.920 172.920 172.674 0.246 RESID 143 (S): CA 57.120 57.120 57.870 -0.750 RESID 143 (S): CB 60.710 60.710 64.700 -3.990 RESID 143 (S): H 8.709 8.709 8.603 0.106 RESID 144 (K): N 126.170 126.170 124.181 1.989 RESID 144 (K): HA 4.954 4.954 4.565 0.389 RESID 144 (K): C 175.910 175.910 175.976 -0.066 RESID 144 (K): CA 54.580 54.580 54.969 -0.389 RESID 144 (K): CB 35.170 35.170 35.537 -0.367 RESID 144 (K): H 8.043 8.043 8.428 -0.385 N HA C CA CB H RESID 4 (I): 4.462 0.118 -1.166 -1.130 0.461 0.254 RESID 5 (E): 4.039 -0.004 -0.333 -0.626 -0.729 0.189 RESID 6 (E): 3.640 -0.149 0.660 0.839 -0.287 -0.018 RESID 7 (F): 0.093 -0.134 -0.477 -0.132 -0.011 -0.367 RESID 8 (L): 0.168 -0.174 0.562 -0.127 -0.347 0.389 RESID 9 (T): -2.190 -0.138 -0.883 0.071 -0.437 0.521 RESID 10 (A): -3.252 -0.002 1.773 0.073 -0.651 -0.062 RESID 11 (E): -0.810 -0.041 0.519 -0.057 -0.338 -0.306 RESID 12 (E): 3.032 -0.319 -1.032 0.180 0.922 -0.208 RESID 13 (E): -1.918 -0.374 -0.588 1.126 -0.439 0.192 RESID 14 (K): -1.984 -0.093 -1.302 -0.159 -0.250 -0.647 RESID 15 (A): -1.785 0.003 0.835 -0.313 -0.656 -0.211 RESID 16 (I): 0.678 -0.211 -1.058 1.024 -0.834 0.224 RESID 17 (V): -0.069 -0.013 0.620 0.331 -0.236 -0.279 RESID 18 (D): 1.050 -0.193 -0.025 -0.300 -0.986 0.467 RESID 19 (A): 0.450 0.088 1.351 0.278 -0.778 0.325 RESID 20 (I): 3.578 -0.433 -1.113 4.065 1.855 0.657 RESID 21 (R): 0.895 -0.123 1.299 -0.421 -0.911 0.306 RESID 22 (D): 1.294 -0.322 1.690 1.613 -0.982 0.353 RESID 23 (A): 1.749 0.158 1.567 0.365 0.140 0.724 RESID 24 (E): -1.042 -0.175 -0.698 -0.074 -0.776 0.479 RESID 25 (K): -1.094 -0.656 0.031 -0.170 -0.604 -0.363 RESID 26 (N): -1.841 -0.039 0.065 -0.609 -1.281 -0.243 RESID 27 (T): 0.356 0.418 -2.349 -3.215 0.091 -0.051 RESID 28 (S): 0.191 -0.133 2.035 1.061 0.172 -0.973 RESID 29 (G): 2.975 ----- -2.463 0.811 ----- 1.698 RESID 30 (E): 0.712 0.086 -0.364 -0.749 1.727 -1.728 RESID 31 (I): -3.945 0.842 0.336 -0.987 4.194 -0.429 RESID 32 (R): -4.865 0.148 -0.491 1.234 0.219 0.069 RESID 33 (V): -0.509 0.257 -0.181 -1.477 -0.073 -0.039 RESID 34 (H): -1.519 0.519 -0.146 0.560 4.071 -0.454 RESID 35 (L): -3.798 -0.010 0.272 -1.559 -0.427 -0.044 RESID 36 (E): -8.165 0.013 -1.076 -1.372 -1.218 0.201 RESID 37 (K): -1.225 -0.394 -1.600 1.298 0.151 0.148 RESID 38 (T): -1.765 -0.095 -1.469 -0.597 0.194 -0.287 RESID 39 (S): -2.319 -0.185 1.240 -0.272 -0.566 -0.428 RESID 40 (E): 3.612 -0.223 0.067 1.024 0.098 0.328 RESID 41 (I): -1.449 0.002 0.801 -0.452 0.763 0.044 RESID 42 (D): -0.584 -0.671 0.685 2.046 0.183 -0.032 RESID 43 (V): -0.462 0.199 -1.632 -0.278 -0.406 -0.496 RESID 44 (F): 2.116 -0.199 -0.150 0.467 0.903 0.036 RESID 45 (D): -0.080 -0.141 -0.267 -1.163 -2.312 -1.016 RESID 46 (R): -0.657 -0.079 -1.393 -2.269 -1.522 -0.152 RESID 47 (A): -0.949 -0.690 -1.177 -0.016 -0.717 -0.177 RESID 48 (M): -2.999 -1.364 -0.064 -0.549 0.283 -0.848 RESID 49 (D): 1.251 -0.118 -0.312 -0.442 -0.482 -0.745 RESID 50 (V): 1.469 -0.459 -1.111 0.459 -1.310 0.155 RESID 51 (F): -0.824 -0.446 -0.069 0.325 0.115 -0.301 RESID 52 (H): -2.263 0.057 0.773 -0.781 -1.543 -0.919 RESID 53 (N): 5.838 -0.162 0.466 -0.068 -0.679 0.783 RESID 54 (L): -0.619 -0.031 -0.286 -0.786 1.170 0.259 RESID 55 (K): 2.362 0.177 0.138 -0.930 -1.772 0.448 RESID 56 (M): -2.801 -0.297 -2.656 -2.597 -3.171 -0.082 RESID 57 (D): -5.517 0.223 -0.587 -3.378 -1.619 1.334 RESID 58 (N): 1.118 0.240 -0.323 -0.890 0.005 -0.478 RESID 59 (T): -10.088 -0.232 0.603 -1.284 -0.583 -0.467 RESID 60 (K): -1.020 -0.165 1.352 0.326 0.177 0.991 RESID 61 (L): -2.687 -0.039 -0.723 -1.391 -1.247 0.908 RESID 62 (Q): 2.609 -0.189 0.343 -0.491 -0.493 -0.303 RESID 63 (N): -1.231 -0.416 -1.138 -1.571 -2.693 -0.009 RESID 64 (G): -2.032 ----- -0.126 -0.329 ----- 1.150 RESID 65 (V): -5.561 0.593 -1.461 -0.527 1.341 -0.203 RESID 66 (L): -0.577 -0.223 0.281 -1.594 1.354 0.571 RESID 67 (I): -2.104 -0.091 -1.416 0.442 -0.542 -0.015 RESID 68 (Y): -0.612 -0.190 0.205 -0.640 1.151 0.420 RESID 69 (V): -1.378 0.022 -1.104 0.181 -1.119 -0.312 RESID 70 (A): 0.192 -0.672 -0.395 -0.569 -2.177 -0.428 RESID 71 (V): 0.481 -0.825 1.742 1.636 0.733 0.382 RESID 72 (E): -2.056 -0.284 -0.486 0.827 -1.094 1.125 RESID 73 (D): -3.073 -0.090 -0.622 -0.415 0.172 -1.075 RESID 74 (K): -1.736 -0.426 -0.334 -0.092 -1.243 0.053 RESID 75 (T): 3.066 -0.300 -0.680 0.737 -0.702 -0.371 RESID 76 (F): 0.192 0.534 0.046 -1.655 1.376 -0.228 RESID 77 (V): -2.538 -0.375 -0.916 0.127 1.710 0.292 RESID 78 (I): 2.428 -0.495 -0.674 -0.168 -2.118 -0.088 RESID 79 (Y): 3.725 -0.496 -0.516 -0.544 -1.673 0.129 RESID 80 (G): 0.881 ----- -1.650 -0.411 ----- -0.203 RESID 81 (D): -4.360 -0.355 -0.649 -1.598 -2.360 -0.762 RESID 82 (K): -2.663 -0.119 -1.920 -0.477 1.255 0.283 RESID 83 (G): -1.420 ----- 0.265 -0.871 ----- 0.473 RESID 84 (I): -5.014 0.005 -0.808 -1.607 0.888 -0.420 RESID 85 (N): 0.354 -0.222 -0.133 0.216 -0.248 -0.481 RESID 86 (D): -1.601 -0.247 0.013 0.899 -0.207 0.223 RESID 87 (V): -8.054 0.238 0.344 -0.841 0.529 -0.420 RESID 88 (V): 0.615 -0.458 1.741 1.507 -1.025 -0.864 RESID 89 (S): 0.262 -0.227 0.908 0.626 -1.882 -0.604 RESID 90 (D): -0.912 -0.216 -1.252 -0.035 0.154 -0.239 RESID 91 (D): -2.717 0.053 -0.226 -3.924 -0.499 0.188 RESID 92 (F): 1.524 -0.591 0.355 1.469 0.838 -0.069 RESID 93 (W): -5.607 0.189 -1.378 -3.679 0.498 0.594 RESID 94 (D): 2.738 -0.206 0.562 0.624 -1.633 -0.563 RESID 95 (T): 1.721 0.001 0.999 -0.342 -0.378 0.556 RESID 96 (T): 4.494 -0.117 -1.116 1.416 -0.257 0.101 RESID 97 (R): -1.029 -0.169 -0.353 0.382 -0.298 0.978 RESID 98 (N): -2.385 -0.096 -0.873 -0.267 -0.254 0.142 RESID 99 (A): -2.918 0.034 0.557 -0.340 -0.498 -0.679 RESID 100 (I): -3.087 -0.284 0.360 -0.471 0.230 -0.323 RESID 101 (Q): -0.400 0.443 -0.352 0.141 0.161 0.245 RESID 102 (L): -2.264 -0.164 0.356 0.102 0.939 0.334 RESID 103 (Q): -4.915 0.325 0.794 -2.132 -0.772 -1.069 RESID 104 (F): 3.650 -0.425 2.208 -1.299 -2.210 0.497 RESID 105 (K): 1.512 0.121 -1.197 -0.159 -0.420 0.364 RESID 106 (Q): -0.658 0.187 -1.794 -1.575 0.569 -0.660 RESID 107 (G): 0.020 ----- -0.845 0.428 ----- -0.326 RESID 108 (N): -0.769 -0.028 -0.444 -0.073 0.097 -0.437 RESID 109 (F): 0.206 0.479 -0.286 -0.068 0.316 0.327 RESID 110 (K): -0.701 -0.245 -0.876 -0.173 -1.914 0.126 RESID 111 (Q): -1.186 -0.606 -0.710 -1.099 0.273 0.210 RESID 112 (G): -3.948 ----- -2.564 1.631 ----- -0.130 RESID 113 (L): -3.482 -0.078 -1.471 0.198 -0.138 -0.477 RESID 114 (V): -2.390 -0.187 -0.622 0.276 0.086 -0.306 RESID 115 (D): 0.410 -0.145 1.034 -0.313 -0.417 0.065 RESID 116 (G): -0.982 ----- -2.111 0.397 ----- 0.581 RESID 117 (I): 0.817 -0.309 -0.390 0.976 -0.150 0.206 RESID 118 (E): -2.079 0.201 1.862 -0.725 -0.171 -0.548 RESID 119 (K): -0.161 -0.159 0.106 -1.065 -0.925 0.178 RESID 120 (A): 2.354 0.235 0.784 0.018 -0.880 1.377 RESID 121 (G): -2.589 ----- -1.396 0.523 ----- 0.120 RESID 122 (M): -4.417 0.175 -0.116 -1.888 -0.438 -0.751 RESID 123 (A): 2.379 -0.235 0.390 -0.030 -0.752 0.152 RESID 124 (L): -3.304 -0.076 -0.010 -0.115 1.048 0.145 RESID 125 (A): 0.235 -0.503 -1.365 0.415 0.700 -0.713 RESID 126 (K): -4.735 -0.232 -1.647 -0.240 0.251 -0.740 RESID 127 (Y): -2.797 -0.116 -1.275 -1.611 2.201 -0.861 RESID 128 (F): -1.156 -0.031 -1.158 -0.256 -1.936 0.419 RESID 129 (P): ----- 0.014 -0.850 0.812 -0.339 ----- RESID 130 (W): -3.717 -0.404 0.012 0.616 -0.855 -0.523 RESID 131 (K): 1.358 0.064 -1.553 -1.194 0.091 0.940 RESID 132 (K): -5.323 -0.198 0.301 0.018 -0.532 -0.624 RESID 133 (D): -1.359 -0.253 0.032 -1.235 -1.740 -0.219 RESID 134 (D): -1.577 -0.398 -0.636 1.905 1.338 0.003 RESID 135 (I): 1.952 -0.099 1.385 -1.275 1.114 0.213 RESID 136 (D): 4.753 0.906 0.072 -1.018 -2.248 0.401 RESID 137 (E): 1.178 -0.562 -0.769 2.331 2.256 -0.262 RESID 138 (L): -3.877 0.302 -1.239 -1.908 -1.230 0.206 RESID 139 (P): ----- -0.294 1.441 0.400 -0.684 ----- RESID 140 (N): 1.749 0.155 -0.864 -1.292 -0.062 0.567 RESID 141 (T): -8.171 -0.367 1.695 -1.267 -0.076 -0.586 RESID 142 (I): 4.508 0.132 -0.116 -0.095 -0.423 0.717 RESID 143 (S): 1.098 -0.280 0.246 -0.750 -3.990 0.106 RESID 144 (K): 1.989 0.389 -0.066 -0.389 -0.367 -0.385 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 139 Average Difference: 0.764 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 150 Average Difference: 0.112 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 142 Average Difference: 0.240 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 142 Average Difference: 0.259 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 134 Average Difference: 0.260 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 139 Average Difference: 0.018 +/- 0.547 ppm